smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(c1ccccc1)[C@H]1[C@@H]2CCCCC2=C2CCCC[C@@H]2[C@@H]1C(=O)O 193313 DKWBQLNOCXTUPX-FYQPLNBISA-N 338.447 4.877 0 1 EJAF c1ccc(CCCCOCC2CCN(Cc3ccccc3)CC2)cc1 13730147 CSCXMSDQXSMINC-UHFFFAOYSA-N 337.507 4.938 0 1 EJAF Nc1nccc2scc(-c3ccc(NC(=O)c4ccccc4)cc3)c12 28703806 GGTJYGSVSIHWGN-UHFFFAOYSA-N 345.427 4.798 0 1 EJAF COc1ccc(Oc2cc(N3CCC(C)CC3)ncn2)c2ccccc12 82067476 JSIJUCBHSSUKKM-UHFFFAOYSA-N 349.434 4.667 0 1 EJAF FC(F)C(F)(F)c1nn2cc(-c3cc4ccccc4o3)nc2s1 143850188 KIMVEUKEZXYJRA-UHFFFAOYSA-N 341.289 4.561 0 1 EJAF FC(F)(F)C(F)(F)c1cc2nc(-c3ccoc3C3CC3)[nH]c2cn1 586900658 CTWJHXGKOVWAJZ-UHFFFAOYSA-N 343.255 4.749 0 1 EJAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cc(Cl)cc(C)c2[nH]1 586963658 PXVBSYVTFYCVAX-LBPRGKRZSA-N 348.859 4.572 0 1 EJAF CCc1ccc2nc(-c3c(F)c(F)c(S)c(F)c3F)[nH]c2c1 587135201 VVHGEJPUWKVZAI-UHFFFAOYSA-N 326.318 4.637 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1oc4cc(C)ccc4c1C)[C@@H](C2)C3=O 587456669 XFJJFXDLOUZHPH-BTYIYWSLSA-N 334.371 4.547 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc3cccc(C)c3[nH]1)CC2=O 587486804 ULDITKWKWSOPHI-LJQANCHMSA-N 335.403 4.841 0 1 EJAF Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)N[C@@H](C)c1ccccc1 587631398 LCPKYHRZUSGQPK-JTQLQIEISA-N 330.790 4.760 0 1 EJAF CCC1CCC2(CC1)N[C@H](C)Cc1ccc(F)c(Br)c12 587820152 YJLVGAHZXULBHG-ZBFVHZJFSA-N 340.280 4.918 0 1 EJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CC(C)C 587858309 DJMUEQQHXMNAEL-UHFFFAOYSA-N 341.238 4.942 0 1 EJAF Cc1c(F)ccc2c1[C@@H](c1c(Cl)ncc3ccccc13)NCC2 962299520 OHLYOURHXVNIQP-SFHVURJKSA-N 326.802 4.571 0 1 EJAF CC(C)c1nn(C)c2c1[C@H](c1ccc(-c3cccs3)s1)NCC2 962904114 BMTXKQZGMHGGOK-SFHVURJKSA-N 343.521 4.569 0 1 EJAF CC(C)(C)O[C@@H]1C[C@@]2(c3ccc(F)cc3C[C@@H]3CCCN32)C1(C)C 963095084 CFZIEHDUEIKXHJ-YRISNDGFSA-N 331.475 4.655 0 1 EJAF COc1cc(O)c2ccc(=O)oc2c1CC=C(C)CCC=C(C)C 2356553967 NOYGCDJQJHMTMW-UHFFFAOYSA-N 328.408 4.742 0 1 EJAF Cc1ccc(C)c([C@@H](O)c2nc(-c3cccc4ccccc34)c[nH]2)c1 61905200 XTFDZEIJMJOQPA-OAQYLSRUSA-N 328.415 4.928 0 3 EJAF O=C1c2cccn2-c2ccccc2O[C@@]1(CC1CC1)c1ccccc1 5593664 VUBUOKJQMWJAGL-QFIPXVFZSA-N 329.399 4.748 0 1 EJAF CC(C)c1ccc(O[C@H](CCc2ccc(Cl)cc2)C(=O)O)cc1 13604754 GHKSAKSTUHAFJL-GOSISDBHSA-N 332.827 4.928 0 1 EJAF CC(=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3C 13643117 ZNJOGRHLYABXHD-RFNSKGQRSA-N 332.528 4.841 0 1 EJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@](C)(O)[C@@H]2Cc1cc(O)ccc1O 14886623 ZXQLWSVBDXTOCU-VURPSTOHSA-N 332.484 4.634 0 1 EJAF biogenic CCC[C@H](c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1 22941605 HJBNEXUPHCOXDH-AABGKKOBSA-N 328.887 4.956 0 1 EJAF CCCCCCOC[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 26394777 LFIVXSJETLCCML-YXEGLXKCSA-N 338.488 4.578 0 1 EJAF CN(C)COc1ccc(-c2cc(-c3ccc(Cl)cc3)on2)cc1 28366375 FMZLMWMPLJEUSB-UHFFFAOYSA-N 328.799 4.560 0 1 EJAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(Cl)c(Cl)c1)S2 28642913 IOQGJGXQSJIUOX-OAACRXHESA-N 331.264 4.534 0 1 EJAF CCO[C@H](c1ccc(Cl)cc1)c1ccc(C(C)C)cc(=O)c1O 29466419 HHQMEWAYZJDDBJ-LJQANCHMSA-N 332.827 4.655 0 1 EJAF Sc1nnc(-c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)o1 40380476 LLZUSGLHLQCCLI-UHFFFAOYSA-N 344.399 4.722 0 1 EJAF O=C(Oc1ccccc1C(F)(F)F)c1coc(-c2ccccc2)n1 95561181 PTPVVEGZKOURIZ-UHFFFAOYSA-N 333.265 4.580 0 1 EJAF CCc1ccccc1-c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1 95597354 DDFSEWYRBITSSA-QFIPXVFZSA-N 346.426 4.991 0 1 EJAF O=c1c(-c2ccsc2)cnc2c(-c3cccc4ccccc34)c[nH]n12 137931276 OYTPSOMPULWQSV-UHFFFAOYSA-N 343.411 4.571 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCc3c1[nH]c1c(C)cccc31)O2 587395440 DBTASAZLTDSZOD-QFIPXVFZSA-N 346.430 4.564 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1[nH]c3ccccc3c1C)CC2=O 587485183 PZZXAWNTGJJJEJ-IBGZPJMESA-N 335.403 4.841 0 1 EJAF Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(F)cc1F 587504333 IJSVIGDRVXIFPI-LJQANCHMSA-N 328.358 4.859 0 1 EJAF CN(C)C1=C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CC(C)(C)C1 587508306 ANOMTEVPEVDCGO-JOCHJYFZSA-N 339.479 4.535 0 1 EJAF CCN(CC)[C@@H]1CCCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587511125 JCOYBHCAMHNQBR-IFMALSPDSA-N 341.495 4.554 0 1 EJAF O=C1C[C@H](c2cccc(C(=O)C3CC3)c2)Oc2c1ccc1c2CCCC1 587526049 QGYPAAOFBDHTFO-OAQYLSRUSA-N 346.426 4.865 0 1 EJAF CC(C)(C)CC[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603075 ZSAVDHZWWQBENM-LAUBAEHRSA-N 340.419 4.939 0 1 EJAF O=C(c1ccc(F)cc1)c1c(C(F)(F)Cl)[nH]c2cc(F)ccc12 587634232 VJACQFRXVKGFTH-UHFFFAOYSA-N 341.691 4.965 0 1 EJAF COc1ccc([C@H](O)[C@H](C)c2nc3cccc(C(C)(C)C)c3[nH]2)cc1 587935322 IFBQZAJFOLVCIX-ORAYPTAESA-N 338.451 4.706 0 1 EJAF Oc1cc2c(cc1F)CC[C@@]21NCCc2cc(-c3ccccc3)ccc21 962667722 VBOYMQLNOMXDBQ-QHCPKHFHSA-N 345.417 4.534 0 1 EJAF Clc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1 1772589210 VQIOJVSTSVPSSX-UHFFFAOYSA-N 336.620 4.591 0 1 EJAF C[C@@H]([C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 2356387444 TVQLGEQCRYNUJZ-QAKWWWIMSA-N 344.587 4.843 0 1 EJAF CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)O[C@@]3(O)CC[C@@]21C)C(C)C 2356558504 BQOIBIMGHAKGTD-SJGKADBUSA-N 346.511 4.859 0 1 EJAF O=C(O)CCCCCCCCC/C=C\C=C\[C@H](O)CCCCCO 26578156 LVVDEEVWKUIDQD-WDLMNVFPSA-N 340.504 4.608 0 1 EJAF CCc1ccc(Nc2nccc(-c3ccnc4ccccc34)n2)cc1 26652854 YIZDILOXMLATQF-UHFFFAOYSA-N 326.403 4.998 0 1 EJAF CC[C@H]1CN(CCCn2c3ccccc3c3ccccc32)[C@@H](CC)CN1 45230843 VKRFYDSJKXDOFH-OALUTQOASA-N 349.522 4.647 0 1 EJAF Clc1cccc(OCCCOc2ccc(-n3cccc3)cc2)c1 473114070 LSZZESOBNJFYFV-UHFFFAOYSA-N 327.811 4.979 0 1 EJAF Clc1ccc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c2c1 587021957 RMQKYJDHFAJSEI-UHFFFAOYSA-N 325.824 4.931 0 1 EJAF CCCn1cc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cn1 587103837 BNTWYEAVHIEQRM-UHFFFAOYSA-N 339.398 4.720 0 1 EJAF Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2c(Cl)cccc2[nH]1 587147260 ISAQLCOIZHGXBF-UHFFFAOYSA-N 344.752 4.562 0 1 EJAF CCC[C@@H](O)c1nc2cccc3c2c(c1CC)-c1ccccc1C3=O 587206739 MEEMBLBTLVAROX-GOSISDBHSA-N 331.415 4.842 0 1 EJAF CCc1ccc2nc(C[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]c2c1 587207018 ZONISXHHAXBWBA-INIZCTEOSA-N 345.487 4.607 0 1 EJAF Cc1cc2nc(-c3ccc(CNCc4ccco4)cc3)[nH]c2cc1C 587231986 KDQGVYIMHQLULT-UHFFFAOYSA-N 331.419 4.730 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(Cl)cc1OC)CC2=O 587459808 DPYPRUNZKIQPJE-GOSISDBHSA-N 346.810 4.713 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc3cc(C)ccc3n1C)CC2=O 587475019 KCBRKOCUKNRIEA-OAQYLSRUSA-N 349.430 4.851 0 1 EJAF COc1c(F)cccc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587510281 ZVOPRHYFEIGEMD-NRFANRHFSA-N 340.394 4.594 0 1 EJAF COc1ccccc1C(=O)c1c(C(F)(F)F)[nH]c2cccc(F)c12 587633547 GFRLFMPKLGNCQQ-UHFFFAOYSA-N 337.272 4.565 0 1 EJAF CCCCC[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813975 RKMKSNWNXUSRPZ-ZBEGNZNMSA-N 328.269 4.918 0 1 EJAF CC[C@@H]1CCC[C@]2(C1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587817532 LQSPIIJJWRRJPA-XWCIJXRUSA-N 340.280 4.918 0 1 EJAF CCC[C@@H]1CCC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587822545 LCSMHVLYLXWEQN-XTQGRXLLSA-N 340.280 4.918 0 1 EJAF C[C@H]1C[C@@H](C(=O)Nc2nc3c(F)cc(F)cc3s2)CC(C)(C)C1 1857654189 JQCVAVSAPPEKPH-VHSXEESVSA-N 338.423 4.975 0 1 EJAF CC(C)CCN=c1[nH]c(-c2[nH]c3ccccc3c2F)nc2ccccc12 1857745622 TXIAVZWTKTYKBA-UHFFFAOYSA-N 348.425 4.797 0 1 EJAF C=Cc1ccc(C[C@]2(C)C(=O)Nc3ccc(-c4cccnc4)cc32)cc1 61895769 GAJNOWCKJOZNRQ-QHCPKHFHSA-N 340.426 4.844 0 3 EJAF CC[C@@H](C(=O)NC(C)(C)C)n1c(-c2ccc(C)cc2)nc2ccccc21 95570812 ZVCYASCNHHPZIT-SFHVURJKSA-N 349.478 4.878 0 3 EJAF COc1ccc2c(c1CC=C(C)C)O[C@@H]1c3ccc(O)cc3OC[C@H]21 1653286 ZFUZIYGRFSXEIQ-DYESRHJHSA-N 338.403 4.519 0 1 EJAF biogenic CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1C[C@H](O)C(C)=C[C@H]21 2007774 INKUWBOHCFHXTJ-ULQDDVLXSA-N 330.468 4.707 0 1 EJAF world CCCN(Cc1ccccc1)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1 13741756 UERVOFQYSXXVIG-HXUWFJFHSA-N 346.474 4.750 0 1 EJAF COc1ccc(C[C@H](N)CCC(C)C)cc1OCCc1ccccc1 13801107 SKAWSMDVVGDSOL-HXUWFJFHSA-N 341.495 4.623 0 1 EJAF COc1c(O)c2c(c(O)c1C(C)C)C(=O)C[C@@H]1C(C)(C)CCC[C@@]21C 14774483 ACKWWYIXLTYJCG-LRTDBIEQSA-N 346.467 4.900 0 1 EJAF biogenic CCCCc1nc2ccccc2c2nc(-c3ccc(OCC)cc3)nn12 27212441 VRBZTHOUWWMMHJ-UHFFFAOYSA-N 346.434 4.686 0 1 EJAF CN(C)C[C@@H]1Cc2cccc3c2N(C1)c1cc(Cl)ccc1S3 27989845 FGCQNFBBJWXWOP-LBPRGKRZSA-N 330.884 4.677 0 1 EJAF CN1[C@@H](Cc2ccccc2)[C@H]2c3ccccc3C[C@@H]1c1ccccc12 95607531 VFQGAVUIJAUGRU-SGNDLWITSA-N 325.455 4.972 0 1 EJAF O=C(c1cccc(O)c1)c1ccc(Sc2cccc(O)c2)s1 169325728 QOCIKMMKHWLHLG-UHFFFAOYSA-N 328.414 4.542 0 1 EJAF CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCCC4)CC1 253638044 NPOBWKADZAGENT-GLRZTSSQSA-N 337.463 4.892 0 1 EJAF CC(C)N1Cc2cc(-c3cc(-c4ccccc4F)no3)ccc2C1=O 299857611 NZJIWTDMMZRLRD-UHFFFAOYSA-N 336.366 4.512 0 1 EJAF C[C@@H](c1nc2c(Cl)ccnc2[nH]1)c1ccccc1C(F)(F)F 587097189 GIFZTCZODOPHCB-MRVPVSSYSA-N 325.721 4.782 0 1 EJAF FC(F)(F)c1ccc2ncc(-c3nc4cc(Cl)ncc4[nH]3)cc2c1 587111877 IKNQNDAQHAQRKR-UHFFFAOYSA-N 348.715 4.845 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H]1C[C@H]1c1ccccc1Cl)O2 587379765 WPDQCUANCSLKDK-XBHMSOGKSA-N 341.838 4.758 0 1 EJAF Cc1ccc(C(C)C)n1-c1nn(COc2ccccc2F)cc1Cl 587945212 ISYNVQCYADUQQG-UHFFFAOYSA-N 347.821 4.935 0 1 EJAF CCc1ccc(C(=O)CCc2nc3cc(Cl)nc(Cl)c3[nH]2)cc1 587955483 KLCIVZNWPUCDEV-UHFFFAOYSA-N 348.233 4.643 0 1 EJAF CC(=O)N(CCc1cn(C)c2ccccc12)c1cccc2ccccc12 1772592416 QNUOREDHYHELDR-UHFFFAOYSA-N 342.442 4.927 0 1 EJAF CCCSc1nc2nc3c(c(N)c2s1)[C@H]1CC(C)=C[C@H](C3)C1 100092949 AAWCGROUIUANBA-QWRGUYRKSA-N 331.510 4.772 0 1 EJAF Cc1cc(C)cc(/N=c2\nc(-c3ccc(Cl)cc3)n(C)s2)c1 103168903 QABXDDDNXYRCPL-HTXNQAPBSA-N 329.856 4.651 0 1 EJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC=C2c1c[nH]cn1 253648894 YFXHASVNZFBIDX-YMDUPTGGSA-N 338.495 4.727 0 1 EJAF O=C1CCC[C@H](c2nc3cc(Br)cc(Cl)c3[nH]2)CC1 586883507 DMYNXUNGIJQAED-QMMMGPOBSA-N 341.636 4.596 0 1 EJAF Cc1ccc(-c2ccc(-c3nc4nc(C(F)(F)F)ncc4[nH]3)cc2)o1 586903115 LSHGWUCICNCJIF-UHFFFAOYSA-N 344.296 4.607 0 1 EJAF FC(F)(F)c1ccc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2c1 587017452 WVUWEAFGECBGDS-LBPRGKRZSA-N 339.342 4.557 0 1 EJAF FC(F)(F)Oc1cccc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc12 587084174 IPEMTFGAODHRPJ-UHFFFAOYSA-N 348.111 4.830 0 1 EJAF C[C@@H](C(=O)O)c1c(-c2ccc(Cl)cc2)nc2cccc3c2c1CC3 587209017 FNVOMNBQBHDCDQ-LLVKDONJSA-N 337.806 4.842 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(CCC(F)(F)F)c1)O2 587382770 RZJHLEPJRAEPRK-KRWDZBQOSA-N 349.352 4.779 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)([C@H](C)Oc1ccccc1)CC2=O 587487452 VUMDJWJTPOXQRE-LHSJRXKWSA-N 340.419 4.536 0 1 EJAF CC[C@H](C)C[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600720 PKRUWVXIUBDGDV-ZLXGRDSLSA-N 326.392 4.549 0 1 EJAF CCCC[C@@]1(CC)N[C@H](C)Cc2ccc(F)c(Br)c21 587811464 GJBRCDLTYOADLL-BDJLRTHQSA-N 328.269 4.918 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2CCC[C@@H](C)C2)N1 587819506 IKTBUUVCODUQJD-PBYNLASCSA-N 340.280 4.990 0 1 EJAF O=C(c1cccc2ccccc12)n1nc2cc1Oc1ccc(F)cc1-2 587873790 MQIDEARNAJYTCB-UHFFFAOYSA-N 330.318 4.637 0 1 EJAF CCC[C@@H](c1nc2c(Br)cnc(Cl)c2[nH]1)C(C)C 587954556 AAXDFBRAZNADKJ-MRVPVSSYSA-N 330.657 4.914 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(O)ccc2Cl)N1 962946863 MBCODOBGYCMTNO-WLRWDXFRSA-N 326.827 4.541 0 1 EJAF Clc1cccc(Nc2ncc3c(n2)-c2cccnc2SC3)c1 1857574828 PPPPZFZRCLSHTJ-UHFFFAOYSA-N 326.812 4.541 0 1 EJAF C/C=C/COC(=O)CCC(=O)c1cc(C)c(OCC)cc1C(C)C 1857604854 ADTBNKVJNJOCGU-SOFGYWHQSA-N 332.440 4.599 0 1 EJAF O=C(c1ccc(-c2ccc(F)cc2F)o1)N1CCCc2ccccc21 1857746724 NRVGKWTZXKODBT-UHFFFAOYSA-N 339.341 4.818 0 1 EJAF CC(C)Sc1nc([C@@H](C)c2c(Cl)cccc2Cl)cc(=O)[nH]1 5882124 QNZWBGGSTUHVAM-SECBINFHSA-N 343.279 4.729 0 1 EJAF COc1ccc(Oc2cccc(/C=C3/C(=O)Nc4ccccc43)c2)cc1 6484403 SMVBZIJGFMSINQ-XSFVSMFZSA-N 343.382 4.980 0 1 EJAF CCCCN(Cc1ccccc1)c1nc2nc3ccccc3n2s1 27556822 PPEFVXRKQCGDFR-UHFFFAOYSA-N 336.464 4.751 0 1 EJAF O=C(CCc1ccc(-c2ccccc2)cc1)Nc1ccccc1C(=O)O 28863428 CAYOKBAXZPGNTO-UHFFFAOYSA-N 345.398 4.623 0 1 EJAF in-vivo C[C@@H]1C=C(c2c[nH]c(-c3ccc(F)cc3)c2-c2ccncc2)CCN1 33997264 KIQAIDFZGPRAPJ-CQSZACIVSA-N 333.410 4.648 0 1 EJAF CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cn(CCC(=O)O)nn1 84706638 WQICUZREHUGIKG-XURGJTJWSA-N 345.487 4.715 0 1 EJAF Cc1cc(/C=C2\SC(=O)NC2=O)ccc1OCCC1CCCCC1 115791165 SWMUUKZHGBZTIN-ATVHPVEESA-N 345.464 4.668 0 1 EJAF CC(=O)O[C@@H]1C[C@@]2(O)[C@@H]([C@H]1C)[C@H]1[C@@H](/C(C)=C\CC=C(C)C)CC[C@]12C 238732895 ZNJDCCUAPAUYLJ-FOWOBXNMSA-N 346.511 4.654 0 1 EJAF CC[C@@H](C)C(=O)c1c(O)cc2c3c1O[C@@]1(C)CC[C@@H]([C@H]3C1)C(C)(C)O2 473123155 TUKVZWXNGANXHO-WBSWQSFASA-N 344.451 4.827 0 1 EJAF Cc1ccc2nc([C@@H](N)Cc3c[nH]c4cc(Cl)ccc34)[nH]c2c1C 587079861 LJLGYNHMCGEEKJ-HNNXBMFYSA-N 338.842 4.557 0 1 EJAF Cc1cc2[nH]c([C@H](Nc3ccccc3)c3ccccc3F)nc2c(C)n1 587150947 VHCIJPRDGXECFK-HXUWFJFHSA-N 346.409 4.915 0 1 EJAF COC(=O)/C(=C/c1ccccc1Cl)c1cc2c3c(cccc3n1)CC2 587209029 GFMUKNBVHNIADR-LFIBNONCSA-N 349.817 4.700 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H](C)c1ccc(C(F)(F)F)cc1)O2 587380380 DPBDPWROEAXGIK-DIFFPNOSSA-N 349.352 4.734 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1sccc1Cl)CC2=O 587494186 KALFSDWXBGVQIM-QGZVFWFLSA-N 336.840 4.940 0 1 EJAF CC[C@@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601032 PYPLRLYXHXOEMA-OXQOHEQNSA-N 326.392 4.549 0 1 EJAF CCOC(=O)c1c(-c2cc(C)nn2C)[nH]c2ccc([C@H](C)CC)cc12 587640572 BBYIZZMBBOINJJ-GFCCVEGCSA-N 339.439 4.567 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@@H](C)[C@H]2C)N1 587823009 NZCVDBACDPGKJZ-BDBYMAIGSA-N 340.280 4.774 0 1 EJAF CC(=O)[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](O)CC[C@@H]4[C@@H]3CC[C@@]2(C)C1 2356320122 HAAMJEYGPJBHCI-ZDJYKZBGSA-N 332.528 4.985 0 1 EJAF C[C@@H]1C(=O)O[C@H](CCCCCCCCCC(C)(C)C)[C@@H]1C(=O)O 2356843973 NRFWTRPHJATQOB-ARFHVFGLSA-N 326.477 4.806 0 1 EJAF Cc1onc(-c2ccccc2Cl)c1C(=O)Oc1ccccc1F 256989 XDDRZBDGNVMHAH-UHFFFAOYSA-N 331.730 4.662 0 1 EJAF COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1CC=C(C)C 15115142 RUCMCGSYMSEMIR-UHFFFAOYSA-N 336.387 4.683 0 1 EJAF biogenic O=C(O)C[C@@H]1c2ccccc2N=C(c2ccccc2)N1c1ccccc1 26993471 VIEIPHMQQOYSLS-HXUWFJFHSA-N 342.398 4.801 0 1 EJAF CCCCC[C@H](O)c1nnc(Nc2cccc(C(F)(F)F)c2)s1 82078068 ZZMOTJGIJJGEKM-LBPRGKRZSA-N 345.390 4.914 0 1 EJAF COc1ccc(C2=NO[C@@H](c3cc4ccccc4nc3Cl)C2)cc1 84452197 BAELQKPUXYUPTJ-GOSISDBHSA-N 338.794 4.763 0 1 EJAF O=C1O/C(=C\c2ccccc2C(F)(F)F)C=C1Cc1ccccc1 103220880 LZRQABGJGDKGLN-WJDWOHSUSA-N 330.305 4.772 0 1 EJAF O=C(CCCOc1cccc(OCc2ccccc2)c1)C(F)(F)F 115389133 WMKREQVKDPZZNN-UHFFFAOYSA-N 338.325 4.556 0 1 EJAF c1csc(CNc2ccc3ncc(-c4ccc5[nH]ccc5c4)n3n2)c1 146349589 VBPAJBQJZXEFJD-UHFFFAOYSA-N 345.431 4.551 0 1 EJAF CCC(=O)N[C@H]1CCCc2c(-c3ccc(Cl)c(Cl)c3)cncc21 205714852 QOFFJVVNMHLAQS-KRWDZBQOSA-N 349.261 4.959 0 1 EJAF CC(=O)Nc1ccc(Cl)c(-c2nc3ccc(C(C)(C)C)nc3[nH]2)c1 587049226 DUMIYLNQDKGCRH-UHFFFAOYSA-N 342.830 4.534 0 1 EJAF COc1nccc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c12 587049456 LSSVWJCLFSDCRX-IUCAKERBSA-N 334.206 4.544 0 1 EJAF Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2cccc(F)c2[nH]1 587075674 KRNIETRJSONGAL-UHFFFAOYSA-N 326.762 4.517 0 1 EJAF C[C@@H](c1ccc(N(C)C)cc1)c1nc2cccc(Br)c2[nH]1 587197915 XNDTVMIOTDPFMM-NSHDSACASA-N 344.256 4.543 0 1 EJAF O=C(Nc1ccccc1)c1ccc(-c2nc3c(F)cc(F)cc3[nH]2)cc1 587245027 UXKRMGYZRJXNRK-UHFFFAOYSA-N 349.340 4.760 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccsc3)o1)O2 587413517 PBQKQYATKUAJTF-KRWDZBQOSA-N 325.389 4.605 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1cccs1)O2 587414241 RWYBGQOHSXLMIA-HXUWFJFHSA-N 335.428 4.548 0 1 EJAF Cc1cc(Br)c2[nH]c(COc3cccc(C)c3C)nc2c1 587563464 FPCSAGWQTAFMFA-UHFFFAOYSA-N 345.240 4.830 0 1 EJAF CC[C@]1([C@H]2CC2(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601783 HRQXJOIVQZNMEZ-CSODHUTKSA-N 338.403 4.549 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H]2C[C@H]3CC[C@H]2C3)N1 587823307 OYJVAWGLUIHORF-WQFLNUHSSA-N 338.264 4.600 0 1 EJAF Cc1cc2c(cc1F)[C@@](C)(Cc1ccc(OC(C)C)cc1)NCC2 962372207 HDGARQGOLFJIMR-OAQYLSRUSA-N 327.443 4.525 0 1 EJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]21CCCCC12CCCCC2 963640599 WRVQQPPILYJBQD-ZHRRBRCNSA-N 343.511 4.958 0 1 EJAF O=C(O)CCCCC=CCCCCCC[C@H](O)CCCCCCO 2356692335 RTOHUYBUWGAMAI-IBGZPJMESA-N 342.520 4.832 0 1 EJAF CC[C@H](C)c1nc2c(c(N3CCC3=O)c1-c1ccccc1)CCCC2 12477696 GSLISMGCNXUEHK-HNNXBMFYSA-N 334.463 4.878 0 3 EJAF O[C@@H](c1ccc(C(F)(F)F)cc1)C(F)(F)c1nc2ccccc2o1 1654785 MIWUMKSCGWRGMS-ZDUSSCGKSA-N 343.251 4.672 0 1 EJAF COc1c(-c2csc(Cc3[nH]cnc3C)n2)ccc2ccccc12 26655529 BYWQMLOYAPDYRQ-UHFFFAOYSA-N 335.432 4.594 0 1 EJAF COc1ccccc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1 27183857 SAXDWMMIOQQHIG-UHFFFAOYSA-N 339.341 4.948 0 1 EJAF CCCCO[C@@H]1c2ccccc2-c2c1c1cc(C)ccc1c(=O)n2C 28955661 CVMWBFLQQQNPFP-OAQYLSRUSA-N 333.431 4.733 0 1 EJAF CCS(=O)(=O)c1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1 40867013 DGIYOABTLABSJL-UHFFFAOYSA-N 343.448 4.586 0 1 EJAF CCOc1cccc(-c2nc(Cn3cnc(-c4ccccc4)c3)co2)c1 72181779 VNCFLMVNPXCQNQ-UHFFFAOYSA-N 345.402 4.652 0 1 EJAF Clc1ccc(COc2ccc([C@H](C3CC3)n3cncn3)cc2)cc1 96938135 JLBGDUJKRSAHMV-IBGZPJMESA-N 339.826 4.510 0 1 EJAF CN1CC[C@]23CCCC[C@H]2[C@@H]1Cc1ccc(OCc2ccccc2)cc13 100642661 IFDCSWVGBHHTOK-OEMFJLHTSA-N 347.502 4.954 0 1 EJAF N[C@H]1CC2(N3CCCC3)C[C@H](c3ccccc3)C1[C@@H](c1ccccc1)C2 169370354 IYAJPJISYGDBLQ-JBRXAOCBSA-N 346.518 4.530 0 1 EJAF FC(F)(F)Oc1ccc2nc([C@H]3Cc4ccccc4S3)[nH]c2c1 587044107 ZLGFSQCZZUPYPH-CQSZACIVSA-N 336.338 4.851 0 1 EJAF N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cccc(Cl)c2[nH]1 587080896 VAQPOXWRWGWRSE-ZDUSSCGKSA-N 345.233 4.594 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc(OC)ccc1Cl)CC2=O 587461658 LKKZQEVEXQVBBY-SFHVURJKSA-N 346.810 4.713 0 1 EJAF CCC[C@@]1(CC(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599628 GZURNWMUDGYMBE-RXVVDRJESA-N 340.419 4.939 0 1 EJAF Fc1cccc(-c2[nH]c3cc(Cl)c(F)cc3c2-n2ccnc2)c1 587630835 QTRMQULJQGKTJM-UHFFFAOYSA-N 329.737 4.952 0 1 EJAF Brc1cccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c12 587960674 QMGIEUVNEMBFHK-STQMWFEESA-N 327.225 4.672 0 1 EJAF Fc1cccc2c1SCC[C@@]21c2c(F)cccc2C[C@@H]2CCCN21 963106835 WBBKLNXKSYZEMC-XOBRGWDASA-N 343.442 4.725 0 1 EJAF CC(=O)C[C@H](c1c(O)c2ccccc2oc1=O)C1CCCCCCC1 1857578547 GYGPNWSMDBCPED-KRWDZBQOSA-N 342.435 4.922 0 1 EJAF CCOC(=O)c1ccc(OCCCCC(=O)c2sccc2C)cc1 27883752 OHYCVWGBZDFSFK-UHFFFAOYSA-N 346.448 4.665 0 1 EJAF O=C(c1ccccc1)c1c(-c2ccc(O)cc2)oc2cc(O)ccc12 29407123 AHEQLTMRDRLTPT-UHFFFAOYSA-N 330.339 4.742 0 1 EJAF Cc1ccc(NC(=S)N[C@H]2CC(C)(C)Oc3ccc(F)cc32)cc1 40395729 PTJRALVKIMVXDE-INIZCTEOSA-N 344.455 4.723 0 1 EJAF Cc1cc(C(=O)N(CC2CC2)C[C@@H]2CCCO2)ccc1-c1ccccc1 40914304 HDBSZQAXQQMBHC-NRFANRHFSA-N 349.474 4.693 0 1 EJAF Fc1cccc(COC2=N[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2)c1 43067792 WMDIWCHECCRICU-OYRHEFFESA-N 346.405 4.784 0 1 EJAF C[C@@H](Nc1ncnc2[nH]c(-c3ccc(F)cc3)cc12)c1ccccc1 73167608 UFNUUMYNCMMYIR-CYBMUJFWSA-N 332.382 4.937 0 1 EJAF O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@H]4CCCCO4)cc3)cc12 205355108 FSHXDAZLNDYYBL-LJQANCHMSA-N 339.366 4.914 0 1 EJAF CN1[C@H]2CC[C@H]1[C@@H](CCC(=O)c1ccccc1)[C@H](c1ccccc1)C2 253680225 BOTUPWAYGYHQRQ-CMOCDZPBSA-N 333.475 4.916 0 1 EJAF Oc1ccccc1C1(c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)CC1 586896948 MMTRPASPPRJVOX-UHFFFAOYSA-N 336.288 4.506 0 1 EJAF Cc1cc(F)c2[nH]c(-c3ccccc3OCc3cscn3)nc2c1 587029170 JJUFYWCWHXBTEF-UHFFFAOYSA-N 339.395 4.713 0 1 EJAF CCOC(=O)[C@@H](Cc1cccc(C)c1)c1cc2c3c(cccc3n1)CC2 587213058 XSNMKLGIKAFWKT-IBGZPJMESA-N 345.442 4.531 0 1 EJAF COc1cc2c3c(c1)O[C@](C)([C@H](C)c1ccc(Cl)cc1)[C@@H](C2)C3=O 587418412 AVMJYFYOHYTDEJ-BFKBOQTRSA-N 342.822 4.658 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 587476701 AGYFBFSWUGATHI-IYWFPUQTSA-N 326.436 4.505 0 1 EJAF CC(C)c1nn(C)c2c1[C@@H](c1ccccc1-c1cccs1)NCC2 962921992 PPPHTKNSLFSFLN-HXUWFJFHSA-N 337.492 4.507 0 1 EJAF CC=Cc1cc(OC)c2c(c1)[C@H](C)[C@@H](Cc1ccc3c(c1)OCO3)O2 2356385645 TVUKAZBHCZRCLV-SCLBCKFNSA-N 338.403 4.564 0 1 EJAF CC1=CN2C=C(C)N(CC(=O)c3ccc(-c4ccccc4)cc3)[C]2C=C1 2356816793 GBVHMNIAYJBYCT-UHFFFAOYSA-N 341.434 4.978 0 1 EJAF Cc1cc(Cl)ccc1[C@H](O)c1nc(-c2ccccc2Cl)c[nH]1 61928161 GEGFRNHQZDLXCS-INIZCTEOSA-N 333.218 4.774 0 3 EJAF CCC(=O)O[C@H]1CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 4166451 PQCRZWCSVWBYSC-PWIGDYEPSA-N 328.452 4.570 0 1 EJAF in-vitro COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H]1S2 28398314 XDVKKPZOVYWLDP-RNCFNFMXSA-N 329.248 4.588 0 1 EJAF CC[C@@H](C)Cn1c(C(C)C)nc2c(NCc3ccccc3)ncnc21 82178640 FXVMLOKOTITPIQ-OAHLLOKOSA-N 337.471 4.608 0 1 EJAF COc1cc(OC)c2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2c1 586896166 ISUKKXMVVRLVJG-UHFFFAOYSA-N 346.386 4.620 0 1 EJAF CCOC[C@@H]1CCc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587099296 YBBIVXDFZKWILV-AWEZNQCLSA-N 343.426 4.821 0 1 EJAF CC[C@H](Oc1ccccc1F)c1nc2c(Cl)cnc(Cl)c2[nH]1 587156593 WZVCTFOOSZGCCI-JTQLQIEISA-N 340.185 4.934 0 1 EJAF C[C@@H](Oc1ccc(F)cc1)c1nc2cccc(Br)c2[nH]1 587169565 ZKQVAWUUGGFSDC-SECBINFHSA-N 335.176 4.605 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc3c1ccn3C)CC2=O 587475283 LELSEWMRUGRNRJ-HXUWFJFHSA-N 335.403 4.543 0 1 EJAF Cn1c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc2ccccc21 587515648 NKHHFFDJKINCDZ-OAQYLSRUSA-N 331.415 4.764 0 1 EJAF Cc1cc2c(cc1C)[C@@]1(CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587521879 DNSXUZDAYDPENM-HSZRJFAPSA-N 332.443 4.989 0 1 EJAF CCc1cc(OC)ccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587522651 GPTXUNXKNBYMHL-NRFANRHFSA-N 336.431 4.843 0 1 EJAF COc1cc(-c2ccccc2C(F)(F)F)nn1Cc1ccccc1C 587863395 ZDMXGCQGDVJQRO-UHFFFAOYSA-N 346.352 4.934 0 1 EJAF CCCCN(CCCN1CCCCC1)c1cc(-c2ccccc2)no1 13437408 PAWQOZXKPZUFRT-UHFFFAOYSA-N 341.499 4.824 0 1 EJAF COc1ccc2sc(C(=O)Nc3ccccc3)c(OC(C)C)c2c1 13603736 IHHVQGXGFWZUOX-UHFFFAOYSA-N 341.432 4.949 0 1 EJAF C[C@H]1CN(C[C@H]2C[C@@H]2c2ccccc2)CC[C@@]1(C)c1cccc(O)c1 26150615 ZBKMHZDNQWQSNM-FEWCVYDTSA-N 335.491 4.795 0 1 EJAF CC(C)=CCC/C(C)=C/CNCCNC12CC3CC(CC(C3)C1)C2 35941762 MJOAPUNZUDEDFQ-CNHKJKLMSA-N 330.560 4.827 0 1 EJAF CCc1onc(-c2ccccc2)c1C(=O)N(C)c1ccc(Cl)cc1 45370186 GXMINRJZNGLAOL-UHFFFAOYSA-N 340.810 4.834 0 1 EJAF Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(C)cc3)C[C@@H]3CC[C@H]2N3C)cc1 49525578 BFSSCUMAEUQXSV-DXBBTUNJSA-N 333.475 4.753 0 1 EJAF COc1ccccc1CNc1cc(-c2ccc(C(C)C)cc2)ncn1 82161603 XXOHTQYVHWDKIK-UHFFFAOYSA-N 333.435 4.888 0 1 EJAF CN1[C@H]2CC[C@H]1CC(O[C@H](c1ccccc1)c1cccc(F)c1)C2 100834369 MENSMDAKMYEQCK-IRFCIJBXSA-N 325.427 4.557 0 1 EJAF C[C@@H](NC(=O)[C@]1(C)C[C@@](C)(Cl)C1)c1ccc(Cl)cc1Cl 145701472 HSIXGMQSSKXAAP-ZWZTZDBGSA-N 334.674 4.968 0 1 EJAF Cc1cccc(-c2ccccc2)c1-c1nc2ccc([C@@H](N)N=O)cc2[nH]1 586878185 DKGUJQCCVBUFPK-FQEVSTJZSA-N 342.402 4.929 0 1 EJAF C[C@H](SCc1ccccc1)c1nc2cc(C(F)(F)F)cnc2[nH]1 586962899 IXUQFVXRNQWDAA-JTQLQIEISA-N 337.370 4.971 0 1 EJAF COc1ccc2nc(-c3nc4cc(SC)ccc4[nH]3)sc2c1 587036062 ZKSKHFYAKOHGQO-UHFFFAOYSA-N 327.434 4.570 0 1 EJAF Cc1ccc2c3c(cc(-c4ccncc4O)nc13)-c1ccccc1C2=O 587096689 JNOBTTWVLWYPPK-UHFFFAOYSA-N 338.366 4.522 0 1 EJAF Cc1cc(C)c2[nH]c(-c3cc(C(F)(F)F)ccc3C(=O)O)nc2c1 587108651 GPEWOLBKRPBZGT-UHFFFAOYSA-N 334.297 4.564 0 1 EJAF Cc1c(F)cc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)cc1F 587132637 GPMCAYSMXZDFAI-UHFFFAOYSA-N 330.231 4.974 0 1 EJAF Fc1cccc([C@H]2C[C@@H]2c2nc3cc(C(F)(F)F)ncc3[nH]2)c1F 587152963 UARYJBWAQJLPHK-BDAKNGLRSA-N 339.267 4.526 0 1 EJAF CC[C@]1(C(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587356350 PZVMFIWWAJSVSN-UYAOXDASSA-N 328.383 4.695 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(Cl)oc3ccccc13)O2 587382312 OTDUWAYNKGAVEP-OAHLLOKOSA-N 327.767 4.683 0 1 EJAF COc1cc2c3c(c1)O[C@]1(CCC[C@@H]1CCc1ccccc1)[C@@H](C2)C3=O 587447866 WSFCAQXYXDMOPF-FHJLPGHOSA-N 348.442 4.614 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CCC)(c1ccc(O)cc1)CC2=O 587486449 XSLIDNBCXNDXMC-OAQYLSRUSA-N 340.419 4.711 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(C)cc1)(C1CC1)CC2=O 587490785 UTIYDFBSAQJNEM-QFIPXVFZSA-N 336.431 4.924 0 1 EJAF O=C1C[C@H](c2cc(F)c(O)c(Cl)c2)Oc2c1ccc1c2CCCC1 587509047 WASPABMGVNQVBJ-QGZVFWFLSA-N 346.785 4.770 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C2CCCC2)N1 587820454 PLKKWFGZVNOXAN-HWPZZCPQSA-N 326.253 4.528 0 1 EJAF Fc1ccc2c(c1)C[C@H]1CCCN1[C@H]2c1nc2cc(F)ccc2s1 963110581 QPKDIBYLAOBBOO-RDTXWAMCSA-N 342.414 4.684 0 1 EJAF CC(C)=CCN1CCCN(Cc2ccccc2)[C@H](Cc2ccccc2)C1 1772589443 OMJCIACYOFRTCJ-XMMPIXPASA-N 348.534 4.772 0 1 EJAF Cc1cnc(NC(=O)CCCOc2cc(Cl)cc(Cl)c2)s1 1857591011 VKVUKAXKPPJBCN-UHFFFAOYSA-N 345.251 4.556 0 1 EJAF COc1cc(C=Cc2cc(O)cc(OCC=C(C)C)c2)ccc1O 2356585999 IOSFIBMGFUQGCD-UHFFFAOYSA-N 326.392 4.622 0 1 EJAF O=C(O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCCC1 3626299 KSPFKOYLLCWLIM-UHFFFAOYSA-N 335.407 4.692 0 1 EJAF CC1(C)CC(c2ccc(F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1 3814643 VKUCTHVTLJBHDT-UHFFFAOYSA-N 344.451 4.960 0 1 EJAF COc1c(C(C)C)cc2c3c1OC(=O)[C@H]1CCC(C)(C)[C@H](CC2)[C@H]31 13302790 NRKDGGOZWKDHMW-YSVLISHTSA-N 328.452 4.820 0 1 EJAF in-man O=C1c2ccccc2CCC[C@@H]1CN1CCC(Cc2ccccc2)CC1 13607233 ZGDALBOHMZZJLL-JOCHJYFZSA-N 347.502 4.777 0 1 EJAF Cc1ccsc1-c1oc(-c2ccc(Cl)cc2)nc1CC(=O)O 27077501 YIRQCDJMFXXZKW-UHFFFAOYSA-N 333.796 4.659 0 1 EJAF Oc1ccc(-c2ccc(-c3n[nH]c4c3Cc3cc(O)ccc3-4)cc2)cc1 28822258 YHNRFNJYCLUDHD-UHFFFAOYSA-N 340.382 4.726 0 1 EJAF in-vitro O=C(c1ccc(Nc2ccc(Cl)cc2)nc1)N1CCCCCCC1 45366932 HYIPRKOLBSYAEF-UHFFFAOYSA-N 343.858 4.885 0 1 EJAF CCSc1nc2c3ccccc3nc-2c(O)n1-c1ccc(C)cc1 100703931 HZUNDUBORAGICR-UHFFFAOYSA-N 335.432 4.651 0 1 EJAF O=C(O)c1ccc2nc(-c3ccccc3)c(NC3CCCCC3)nc2c1 116230035 XELMYGGXYVNIMI-UHFFFAOYSA-N 347.418 4.740 0 1 EJAF Clc1ccc(-c2nc(-c3ccncc3)no2)c(Cl)c1Cl 169334442 YPZCANRZTUHHGU-UHFFFAOYSA-N 326.570 4.759 0 1 EJAF C[C@@H]1[C@H](O)C[C@@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1 252426438 BPCLELONGIWKCR-JZDMUPLMSA-N 336.262 4.766 0 1 EJAF COc1cc2nc(-c3cccc(-c4ccccc4CO)c3)[nH]c2cc1C 586895078 NSGQXZXSQXOJKA-UHFFFAOYSA-N 344.414 4.706 0 1 EJAF CC(C)c1cc(-c2nc3ccc(C(=O)O)cc3[nH]2)c(O)c(C(C)C)c1 586897176 ZXDDVFPRVJDNGC-UHFFFAOYSA-N 338.407 4.881 0 1 EJAF C[C@H]1Cc2nc3ccc(O)c4c3c(c2C[C@@H]1C)-c1ccccc1C4=O 586989736 DKPYZEHXGGRXCM-RYUDHWBXSA-N 329.399 4.523 0 1 EJAF Fc1cc2nc(-c3cc4c(s3)CCC4)[nH]c2cc1C(F)(F)F 587033126 DIYCMJAMCWQWLZ-UHFFFAOYSA-N 326.318 4.938 0 1 EJAF Clc1cc(Br)cnc1-c1cc2c3c(cccc3n1)CC2 587207591 GYUYTVDPKXBZOL-UHFFFAOYSA-N 345.627 4.811 0 1 EJAF Cc1cc(Br)cc2c1-c1nc3cccc4c3c(c1C2)CC4 587208474 RZULANPZLHZTBJ-UHFFFAOYSA-N 336.232 4.976 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(c1ccc(-c4ccccc4)o1)[C@@H](C2)C3=O 587456986 YSUFREKAGBJPTR-AOMKIAJQSA-N 346.382 4.618 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccccc1OC(F)F)CC2=O 587466886 PVSRZKFPMMDSRY-QGZVFWFLSA-N 348.345 4.653 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc3c(c1)CCC3)CC2=O 587488198 IISWAZXQOHYIJV-QFIPXVFZSA-N 336.431 4.714 0 1 EJAF Cc1cc(O)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cl 587505978 MVQAQCDVKJMWEC-LJQANCHMSA-N 342.822 4.939 0 1 EJAF C[C@H](O)[C@]1(C2(C)CCCCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587529191 KYHBNTAHMIXOQK-NYHFZMIOSA-N 342.479 4.621 0 1 EJAF Cc1cc(C)cc(OCc2nc3cc(Br)cc(F)c3[nH]2)c1 587564271 HMXYIKPKRMMSOS-UHFFFAOYSA-N 349.203 4.660 0 1 EJAF CC(C)[C@@H]1CC[C@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587603788 PNWNELOZNYMHAP-YMTYPPQLSA-N 338.403 4.549 0 1 EJAF Cc1ccccc1Cn1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587659877 HPRUPSOENRCEIQ-UHFFFAOYSA-N 344.389 4.559 0 1 EJAF FC(F)(F)Oc1cccc2nc(COC/C=C\c3ccccc3)[nH]c12 587780890 LCYNPKPPAVDTAY-YVMONPNESA-N 348.324 4.692 0 1 EJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(C)cn1 587859705 HDJKAZVIGXNSCP-UHFFFAOYSA-N 348.233 4.948 0 1 EJAF COc1cccc([C@@H](C)Cc2nc3ccc(Br)cc3[nH]2)c1 587930988 LJYKQFJEICEHTA-NSHDSACASA-N 345.240 4.680 0 1 EJAF CSc1ccc([C@]2(C3CC3)NCCc3c2sc(C)c3C)cc1 963010162 MHBWENJTBLLWRT-IBGZPJMESA-N 329.534 4.886 0 1 EJAF CCCCOc1ccc(/C=C2/C(=O)OC[C@@H]2Cc2ccccc2)cc1 1772657794 ICUKZELUUVBUBB-QTKYHAHDSA-N 336.431 4.665 0 1 EJAF O=C(Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1)c1cccs1 1857745588 KGPNGOVQRZDMTB-ONEGZZNKSA-N 349.411 4.900 0 1 EJAF CCCCOc1ccc(NC(=O)C(C(F)(F)F)C(F)(F)F)cc1 3188833 UYQQERBREMEITD-UHFFFAOYSA-N 343.267 4.545 0 1 EJAF biogenic CC[C@H](O)CCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@H]21 5599065 GWSPOZKXWMVVEN-YESZJQIVSA-N 330.468 4.707 0 1 EJAF CC1=C(/C=C/C(C)=C/[C@@H]2CC(N(C)C)=CC(=O)O2)C(C)(C)CCC1 5757425 JXHYZARGBJTQGE-RIPRRJEMSA-N 329.484 4.777 0 1 EJAF Cc1cc(N[C@H](C)C(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1 13602476 VSAYGQZSNXOWNR-CQSZACIVSA-N 343.423 4.810 0 1 EJAF CCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC 26970912 GDVYZALIQPJMRA-UHFFFAOYSA-N 330.298 4.645 0 1 EJAF C/C(=N/O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 36323132 ACDJOQACBODKNC-QKCHDGHDSA-N 327.468 4.905 0 1 EJAF Cc1ccc(-c2cc([C@H](C)C(=O)O)ccc2C[C@H]2CCCC2=O)cc1 72105554 KCOVMSMXCYELEV-HNAYVOBHSA-N 336.431 4.762 0 1 EJAF N[C@@H]1C[C@H]1c1ccc(OCc2ccccc2)cc1OCc1ccccc1 87613243 AIESLRYVUHRPAA-FCHUYYIVSA-N 345.442 4.659 0 1 EJAF CCCN(CCC)c1nc(NCc2ccccc2)nc2ccccc12 95862967 CQTWIYMIFPSABQ-UHFFFAOYSA-N 334.467 4.868 0 1 EJAF C[C@H]1[C@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1 100810530 FJRARMQVERMSNJ-CDNPAEQRSA-N 335.491 4.767 0 1 EJAF COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@H]1S2 101082948 IOQGJGXQSJIUOX-MHWZDGSBSA-N 331.264 4.534 0 1 EJAF Fc1ccccc1Cc1c(Cl)nc(-c2ccccn2)nc1Cl 116189240 FMFLWFCPOVNQPY-UHFFFAOYSA-N 334.181 4.575 0 1 EJAF C[C@H]1CCc2sc(-c3nc4cnc(Br)cc4[nH]3)cc2C1 587033158 FOJGDNVPCOHNTC-QMMMGPOBSA-N 348.269 4.574 0 1 EJAF Fc1c(Cl)cc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1F 587081077 RDSDEGQCIVWOMA-NSHDSACASA-N 341.144 4.824 0 1 EJAF Cc1cccnc1Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587105724 GLELLAHQFNBVLH-UHFFFAOYSA-N 336.394 4.740 0 1 EJAF C[C@@H](c1ccc(N(C)C)cc1)c1nc2ccc(Br)cc2[nH]1 587196853 YWCUKEQVULLCBV-NSHDSACASA-N 344.256 4.543 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(CCCCF)c1)O2 587381269 FLXLQDWOTOJCIE-LJQANCHMSA-N 327.399 4.576 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)([C@H]1C[C@@H]3C=C[C@H]1C3)O2 587404216 COYDTCRGXCKXCM-KEWOZMMASA-N 345.442 4.650 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc3c1CCCC3)CC2=O 587482356 NVPZXMXYVAOZAJ-OAQYLSRUSA-N 336.431 4.930 0 1 EJAF COc1cccc2c1[C@@]1(CCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587524900 NNAVSBHNOVFMFE-HSZRJFAPSA-N 348.442 4.771 0 1 EJAF COc1cccc(-c2c[nH]c([C@@H](O)c3c(C)ccc4ccccc34)n2)c1 61927306 PNHUPRVNXJAFKL-NRFANRHFSA-N 344.414 4.629 0 3 EJAF C(=C/c1ccccc1)\COCC1CCN(CCc2ccccc2)CC1 1536171 TXKBPYNMEJESGE-KPKJPENVSA-N 335.491 4.671 0 1 EJAF CC(C)=CCC[C@@]1(C)CCc2c(O)cc(O)c(C(=O)C(C)C)c2O1 13463020 YVSXEXZLBOZKPE-FQEVSTJZSA-N 332.440 4.767 0 1 EJAF biogenic C/C=C\C1=CCC[C@H]1Nc1ncnc2ccc(-c3c(C)noc3C)cc12 13828577 VYJCKEUEPDERHE-WLPBJKJWSA-N 346.434 4.978 0 1 EJAF CCCCCN1CCC2(CC1)c1cc(O)ccc1C(C)(C)O[C@H]2CC 27754769 WCCBATQOQNFYQV-FQEVSTJZSA-N 345.527 4.960 0 1 EJAF CCC(=O)[C@H](CC/C(=C/CCc1ccc2c(c1)OCO2)CC)C(C)=O 34075037 YIVXSCJGRTYXIN-ROBMAMTRSA-N 344.451 4.649 0 1 EJAF CN(C(=O)Nc1ccc2c(-c3ccncc3)c[nH]c2c1)c1ccccc1 36338547 ORUCRRGKIQFDCZ-UHFFFAOYSA-N 342.402 4.898 0 1 EJAF CN1Cc2c(-c3ccccc3)cc3c(c2C1=O)c1ccccc1n3C 40504479 HUQHQPSQHFDBJS-UHFFFAOYSA-N 326.399 4.584 0 1 EJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C 59864357 PGTVWKLGGCQMBR-PVFHHWQTSA-N 332.528 4.985 0 1 EJAF CCC[C@@H](O)CCCCC[C@H](CCCCCCC(=O)O)C(C)=O 59903556 OKWKBXPSRUGIIH-ZWKOTPCHSA-N 328.493 4.728 0 1 EJAF S=C1NC(c2ccc(Cl)cc2)=C[C@H](c2ccccc2Cl)N1 103184487 OCGNLORYICNOJD-OAHLLOKOSA-N 335.259 4.553 0 1 EJAF O=C(c1ccccc1)c1ccc(Nc2n[nH]c3cccnc23)cc1Cl 147584528 HJPMJORQAMIFIE-UHFFFAOYSA-N 348.793 4.586 0 1 EJAF Cc1cccc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc(F)cc3)CC2)c1 166195670 NJTVNOSSPRFPDH-RUCARUNLSA-N 342.414 4.646 0 1 EJAF COc1ccc(NC(=O)c2csc(-c3c[nH]c4ccccc34)n2)cc1 473249335 UWYBAJHZCSSBNR-UHFFFAOYSA-N 349.415 4.552 0 1 EJAF Cc1cnc2[nH]c(-c3cc(C(F)(F)F)ccc3C(F)(F)F)nc2c1 587094798 HUWONIKYWVDOPY-UHFFFAOYSA-N 345.246 4.971 0 1 EJAF Fc1cccc([C@@H]2C[C@H]2c2nc3ccc(Br)c(F)c3[nH]2)c1 587161712 PYXWHXMAFSUDNG-WDEREUQCSA-N 349.178 4.875 0 1 EJAF O=NCc1ccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)cc1 587189463 BGLRRHLWZYPVAT-UHFFFAOYSA-N 341.370 4.727 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc3c(c1)CCC3)(C(C)(C)C)O2 587404228 VKDTUEWZBHAXGN-QHCPKHFHSA-N 349.474 4.973 0 1 EJAF O=C1C[C@@H](c2c[nH]c3cc(F)ccc23)Oc2c1ccc1c2CCCC1 587506715 LJTVQRVCAHQLKA-FQEVSTJZSA-N 335.378 4.892 0 1 EJAF Nc1ccc2c(c1)CCCC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587512559 YOIQCTOOPPQANI-HSZRJFAPSA-N 347.458 4.735 0 1 EJAF Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)Nc1ccc(F)cc1F 587629370 MMZBVPAWMDDPHM-UHFFFAOYSA-N 338.716 4.799 0 1 EJAF CC[C@@H]1CCC[C@@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587817531 LQSPIIJJWRRJPA-QFSBIZTOSA-N 340.280 4.918 0 1 EJAF CC[C@]1(C2CCCC2)N[C@H](C)Cc2ccc(F)c(Br)c21 587820036 NWVBYSJBJCHSCV-PIGZYNQJSA-N 340.280 4.918 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@H](C3CC3)C2)N1 587820179 YMRCLGSPBAAIHQ-MOCULFSLSA-N 338.264 4.528 0 1 EJAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2cc(C)cc(F)c2[nH]1 587927283 ODKARWXTQFEDMT-CYBMUJFWSA-N 328.387 4.570 0 1 EJAF CC(=O)C[C@@]1(c2ccsc2)NCCc2cccc(-c3ccccc3)c21 962667839 VZSSMUCROOLXBC-QFIPXVFZSA-N 347.483 4.784 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1c[nH]c2cnc(Cl)cc12 963242367 PLZAVKBCRNRRFG-RBZFPXEDSA-N 339.870 4.962 0 1 EJAF Fc1ccc(OC(F)(F)F)cc1[C@H]1NCCc2cc(Cl)ccc21 963390162 GFJVVFNWYGNMMS-HNNXBMFYSA-N 345.723 4.613 0 1 EJAF C[C@H]1CCC[C@@]12NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963830909 DQLAYAFXRCSJCO-QMHKHESXSA-N 346.474 4.908 0 1 EJAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H](O)CC[C@]21C 1772634824 ZHUBQRJGFNPAPL-CLIKDFRBSA-N 334.544 4.777 0 1 EJAF CC(C)NC(=O)c1c(C(C)(C)C)noc1-c1c(F)cccc1Cl 777245 MRGQKVKUCFUCMC-UHFFFAOYSA-N 338.810 4.570 0 1 EJAF O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)[nH]n1 13534728 SIKKXNVXBDJNHW-UHFFFAOYSA-N 333.174 4.749 0 1 EJAF CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(OCc2ccccc2)cc13 13651059 IFDCSWVGBHHTOK-NHTMILBNSA-N 347.502 4.954 0 1 EJAF CCCCSc1ccc(Cc2c(O)n[nH]c2C(F)(F)F)cc1 27305656 BSFBAUSSUMQDKW-UHFFFAOYSA-N 330.375 4.617 0 1 EJAF CN(C)/C=C1\C(=O)N(c2cccc(Cl)c2)c2c(Cl)cccc21 27517870 MHQOUBPMFXUNBS-UVTDQMKNSA-N 333.218 4.574 0 1 EJAF Cc1cccc(Nc2sc(-c3ccccc3Cl)cc2C(N)=O)n1 169311910 WHFCMMSQBVBJNM-UHFFFAOYSA-N 343.839 4.614 0 1 EJAF COc1cccc([C@H]2CC(=O)[C@@H]3Sc4cc(F)ccc4N=C3C2)c1 169715471 BIYZSUOXHGMACH-CWTRNNRKSA-N 341.407 4.528 0 1 EJAF CC1(C)COc2c(-c3nc4c(Cl)cnc(Cl)c4[nH]3)cccc21 586911984 NDKKEPSFRBSTPH-UHFFFAOYSA-N 334.206 4.602 0 1 EJAF CCCC[C@H](CO)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587207299 QYQJGXJPCVTLPF-CQSZACIVSA-N 331.415 4.712 0 1 EJAF COc1cc2c3c(c1)O[C@]1(CCCC[C@H]1C1CCCCC1)[C@@H](C2)C3=O 587447786 VGKZBPOFLYKLRF-SPEDKVCISA-N 340.463 4.952 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc(C)c(F)cc1F)CC2=O 587468983 ZUDDHEHBVBGJGO-SFHVURJKSA-N 332.346 4.638 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1c[nH]c3cc(F)ccc13)CC2=O 587470261 GHZCOQVURCZQCB-IBGZPJMESA-N 339.366 4.672 0 1 EJAF O=C1C[C@@H](c2cnc3ccccc3c2)Oc2c1ccc1c2CCCC1 587526297 PGGDSRVLHTXQAW-NRFANRHFSA-N 329.399 4.820 0 1 EJAF CCOC(=O)c1c(Cc2cccc(F)c2)[nH]c2ccc(F)c(Cl)c12 587630799 PTFRZASQYSLMKK-UHFFFAOYSA-N 349.764 4.867 0 1 EJAF CC[C@]1(C(C)(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813769 PQTRMTDNVYZZSZ-QFYYESIMSA-N 328.269 4.774 0 1 EJAF Clc1cnc2[nH]c([C@H](Cc3ccccc3)c3ccccc3)nc2c1 587954997 DVMDAWRONPZFMW-QGZVFWFLSA-N 333.822 4.986 0 1 EJAF COc1cc(OC)c2[nH]c(/C=C/c3cccc4ccccc34)nc2c1 587967665 IESCOOCKWAZCBK-ZHACJKMWSA-N 330.387 4.904 0 1 EJAF O=C(O)c1cc(F)cc2nc(/C=C\c3cccc4ccccc34)[nH]c12 587969384 RUHNSKRMMZMCLD-HJWRWDBZSA-N 332.334 4.724 0 1 EJAF CN(C)C(=O)c1ccccc1Sc1ccc(Cl)cc1Cl 346787 MZJHZJRADLRZBD-UHFFFAOYSA-N 326.248 4.846 0 3 EJAF CC(C)c1ccc(CN2C(=O)[C@H](n3cccc3)c3cccc(F)c32)cc1 206026656 JHFGQRGRIDOZCV-OAQYLSRUSA-N 348.421 4.887 0 3 EJAF c1ccc2c(c1)CCc1c-2n(CCN2CCCCC2)c2ccccc12 1651440 BFMLLEPJKURZQZ-UHFFFAOYSA-N 330.475 4.893 0 1 EJAF CCSc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 6001464 OBPZKZMDIDKGHG-BKRJIHRRSA-N 332.509 4.721 0 1 EJAF CN(C)CCn1ccc2ccc(-c3ccc(C(F)(F)F)cc3)cc21 13587950 WFRMPCZPUPTJLK-UHFFFAOYSA-N 332.369 4.889 0 1 EJAF Nc1ccccc1Nc1ccc2c(c1)SCc1ccccc1C2=O 40577005 BQFNGXVUGWVPQK-UHFFFAOYSA-N 332.428 4.849 0 1 EJAF CC(=O)Nc1cc(/C=C/c2ccccc2)nc(/C=C/c2ccccc2)n1 66102748 PBKXIBUTBVEKFE-QUMQEAAQSA-N 341.414 4.776 0 1 EJAF O=C(O)c1cccc(NCc2ccc(CNc3ccccc3)cc2)c1 142764206 MMPKYACWCJVMHO-UHFFFAOYSA-N 332.403 4.609 0 1 EJAF c1ccc(CO[C@@H]2CCCn3nc(COc4ccccc4)cc32)cc1 299836431 GRKBJXUSSNESGO-OAQYLSRUSA-N 334.419 4.514 0 1 EJAF Cc1ncsc1-c1c[nH]cc1-c1nc2ccc3ncccc3c2[nH]1 587028449 PMCMMCCQUQBOBX-UHFFFAOYSA-N 331.404 4.538 0 1 EJAF Fc1cccc([C@@H]2C[C@H]2c2nc3cc(Cl)c(Cl)nc3[nH]2)c1F 587152488 OLDMODNMPODISB-JGVFFNPUSA-N 340.160 4.814 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(F)c(Cl)cc1Cl)O2 587382764 UTGJEFFADQXLQF-HNNXBMFYSA-N 340.181 4.730 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(c1cccc4ccsc14)[C@@H](C2)C3=O 587454067 UQSYYCGNOPLXLK-YWZLYKJASA-N 336.412 4.573 0 1 EJAF C[C@@]1(c2ccc(F)cc2F)c2ccsc2CCN1Cc1ccco1 962700238 CIBKEPOYOUFJJG-LJQANCHMSA-N 345.414 4.941 0 1 EJAF Fc1cccc2c1[C@H](c1ccccc1N1CCCC1)N1CCC[C@@H]1C2 963101505 CMGGWFPRYRVUHH-VGSWGCGISA-N 336.454 4.536 0 1 EJAF CCOC(=O)c1cc(-c2oc3c(Cl)cc(Cl)cc3c2C)on1 1857563960 MDMLAGDVWPDHQY-UHFFFAOYSA-N 340.162 4.880 0 1 EJAF CC(=O)O[C@]12CC[C@H](C)[C@@H]1[C@@H]1[C@H](C(C)=CCC=C(C)C)C[C@H](O)[C@]12C 2356485808 UDHWEAKXOZWSLH-HIUGSTHCSA-N 346.511 4.654 0 1 EJAF CC[C@H](c1ccccc1)c1c(O)cc(CCc2ccccc2)oc1=O 13738633 OAXPPAUXOZJCFF-LJQANCHMSA-N 334.415 4.673 0 1 EJAF CC(C)c1ccc(O[C@@](C)(Cc2cccc(Cl)c2)C(=O)O)cc1 27548698 KYHHESCUHGAXRG-IBGZPJMESA-N 332.827 4.928 0 1 EJAF O=c1[nH]c2scc(-c3ccccc3)c2c(O)c1-c1cccs1 28819382 OXLBHYOMTCNLNK-UHFFFAOYSA-N 325.414 4.691 0 1 EJAF Cc1cc(N2CCCC2)c2ncc(CSCc3ccccc3)n2c1 40847611 ARBOWLYCIGPIRG-UHFFFAOYSA-N 337.492 4.676 0 1 EJAF O[C@](c1ccc(Cl)cc1)(c1cccnc1)c1ccc(Cl)cc1F 72101701 KCGLWIFUYTWECL-GOSISDBHSA-N 348.204 4.812 0 1 EJAF O=C(O)c1cccc2[nH]c(/C=C/c3cccc(Cl)c3Cl)nc12 139161330 CQGJLMBCHONLFN-BQYQJAHWSA-N 333.174 4.738 0 1 EJAF Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3cc(C)cnc3[nH]2)c1 586882426 SOCUTPWWCRMETC-UHFFFAOYSA-N 341.414 4.781 0 1 EJAF Brc1ccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2c1 586884950 KFPXNRLGLJGVCI-KSSFIOAISA-N 339.236 4.697 0 1 EJAF CCc1ccc(-c2nc3cc(OC)c(F)cc3[nH]2)cc1Br 586977245 JVSZQXZPSMPZCV-UHFFFAOYSA-N 349.203 4.703 0 1 EJAF CC(C)(C)[C@@H]1Cc2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586989563 BLTIUPLOYSHPGB-CYBMUJFWSA-N 329.399 4.838 0 1 EJAF COC(=O)c1ccc2nc(-c3cccc(-c4ccsc4)c3)[nH]c2c1 587027654 ZCIZEVYMNVUFAS-UHFFFAOYSA-N 334.400 4.745 0 1 EJAF Oc1ccc2scc(-c3nc4cc(Cl)c(Cl)nc4[nH]3)c2c1 587032213 GJQWTCYMPRELHV-UHFFFAOYSA-N 336.203 4.852 0 1 EJAF Fc1cccc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c12 587073050 AIDRWBYZQQCQGT-INIZCTEOSA-N 329.806 4.693 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1ccncc1CC3 587108285 YZLOYLVUUKILJX-UHFFFAOYSA-N 334.378 4.607 0 1 EJAF COc1cc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c2cc1F 587108929 CSZGCXBXNCVQOK-UHFFFAOYSA-N 328.240 4.536 0 1 EJAF C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccnc(Cl)c2[nH]1 587114053 QLECKRIDCZGVLS-VIFPVBQESA-N 339.748 4.976 0 1 EJAF O=C(c1nc2c(F)cc(F)cc2[nH]1)c1c(Cl)ccc(F)c1Cl 587132460 BOELAVJBFAMJFO-UHFFFAOYSA-N 345.107 4.518 0 1 EJAF Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1cc2c3c(cccc3n1)CC2 587211959 NEFMZVLCSIVIHF-UHFFFAOYSA-N 348.446 4.901 0 1 EJAF Cc1c2c(nc3ccc(N4CCC(C)CC4)cc13)-c1c(N)cccc1C2 587212362 NYAYNJCGAILVFY-UHFFFAOYSA-N 343.474 4.933 0 1 EJAF COc1cccc(-c2cc(CC(C)=O)nc3c2oc2ccccc23)c1 587365620 MVWHXILNVGABAP-UHFFFAOYSA-N 331.371 4.788 0 1 EJAF COc1ccc(C(C)(C)C)cc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587398548 FFYXEKYODFIAKP-LJQANCHMSA-N 339.435 4.590 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(OCCC(C)C)c1)O2 587399686 JBTZMPPPFSOEAA-HXUWFJFHSA-N 339.435 4.709 0 1 EJAF COc1cc2c3c(c1)O[C@@](c1cccc(F)c1)(C(C)(C)C)[C@@H](C2)C3=O 587429466 UTTCUXWGHIFLJG-HRAATJIYSA-N 340.394 4.523 0 1 EJAF O=C1C[C@H](c2ccc3scnc3c2)Oc2c1ccc1c2CCCC1 587538992 TWKVDQYLSGGUSM-GOSISDBHSA-N 335.428 4.882 0 1 EJAF C[C@H]1C[C@@H](C)C[C@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587600486 BDSVYIKMSFTJFB-PKEAVRCTSA-N 338.403 4.549 0 1 EJAF COC(=O)Cc1[nH]c2c(C)cc(Cl)cc2c1-c1ccccc1F 587624503 KQLYDJVWMKLWHB-UHFFFAOYSA-N 331.774 4.651 0 1 EJAF CCOc1ccc(OCC)c(-c2nc3cc(Cl)cc(F)c3[nH]2)c1 587778341 MDXCXOZRPCOINP-UHFFFAOYSA-N 334.778 4.820 0 1 EJAF CCC[C@H](C)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813503 OEGLONIPRCTWBW-MMPTUQATSA-N 328.269 4.774 0 1 EJAF Cc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1 587818553 IMTGVVOMNPUZEY-XIKOKIGWSA-N 348.259 4.829 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H](C)CCC[C@H]2C 587823619 QHJITHXUZPJPSL-JJHQXXDFSA-N 340.280 4.774 0 1 EJAF CC[C@H](C)[C@@]1(C)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962639304 PYRSOEFSSIYDHL-HARLFGEKSA-N 334.507 4.695 0 1 EJAF O=[S@@](Cc1cc(C2CC2)on1)C(c1ccccc1)c1ccccc1 1772572451 ZDQXWRXFHLCTDC-DEOSSOPVSA-N 337.444 4.590 0 1 EJAF COc1cccc(-c2nc(Nc3cccc(F)c3)c3cccnc3n2)c1 1772583971 YHNZFBQWMDVQES-UHFFFAOYSA-N 346.365 4.583 0 1 EJAF Oc1cc(O)c([C@@H](O)CCCCCCCCc2ccccc2)c(O)c1 2356652553 HOGKFHXABJYZNO-SFHVURJKSA-N 344.451 4.810 0 1 EJAF COc1ccc([C@H](O)c2nc(-c3ccc(C)c(C)c3)cs2)cc1 61896707 DRTDTGPXRALRON-SFHVURJKSA-N 325.433 4.517 0 3 EJAF Cc1ccccc1-c1c[nH]c([C@@H](O)c2cc(Cl)cc(Cl)c2)n1 61925837 WERWTOVBVAURKY-INIZCTEOSA-N 333.218 4.774 0 3 EJAF O=C1c2ccccc2-c2nc3c(Cl)cc(C(F)(F)F)cc3nc21 256424 OVHPZXYMXIFAAN-UHFFFAOYSA-N 334.684 4.513 0 1 EJAF CC(C)(C)c1cnc(CSc2cnc(Nc3ccccn3)s2)o1 14945083 DUEBWXVTFJJWCJ-UHFFFAOYSA-N 346.481 4.860 0 1 EJAF COc1cc2c(cc1C(C)C)[C@@H]1C[C@@H]3C(C)(C)CCC(=O)[C@]23CO1 15161469 XKUCHACUVXUVER-WAOWUJCRSA-N 328.452 4.537 0 1 EJAF biogenic,in-vitro COc1c(C)cnc(CCC[C@]2(C)Nc3ccccc3S2)c1C 29556642 WWLGKMRPOVJMAX-LJQANCHMSA-N 328.481 4.964 0 1 EJAF CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(C)cc3)cc12 49784821 REESNWQQNIKZJK-UHFFFAOYSA-N 327.815 4.930 0 1 EJAF in-vivo CCCc1cc(-c2nc(-c3ccc(NC(C)=O)cc3)cs2)ccn1 72139826 LZVRJUVBTQEBPU-UHFFFAOYSA-N 337.448 4.783 0 1 EJAF CCCCCn1c(-c2cccs2)nc2c(NCC(C)C)ncnc21 82178041 WQCWEYUTUBGUCR-UHFFFAOYSA-N 343.500 4.813 0 1 EJAF N=C(Nc1ccc(Cl)cc1)N1Cc2cccc3c2[C@@H](CCC3)C1 100957480 HVEZIZLFEXLSJC-HNNXBMFYSA-N 325.843 4.622 0 1 EJAF CN1[C@@H]2CC[C@@H]1CC(CCC(O)(c1ccccc1)c1ccccc1)C2 101420119 SUUDZYHGMLHTBK-FGZHOGPDSA-N 335.491 4.576 0 1 EJAF CCOc1ccc2nc3c(O)n(CCC4=CCCCC4)cnc-3c2c1 101685969 JSNNPKDMEQWBIN-UHFFFAOYSA-N 337.423 4.531 0 1 EJAF COc1ccc([C@H]2C(=O)c3ccc(OC)cc3[C@@H]2c2ccccc2)cc1 165908538 RFAZNDRBXSBRNO-FCHUYYIVSA-N 344.410 4.816 0 1 EJAF C[C@H](SCc1ccccc1)c1nc2cc(C(F)(F)F)ncc2[nH]1 586962501 FQQUIDVMSCPFNR-JTQLQIEISA-N 337.370 4.971 0 1 EJAF CCc1ccc(-c2nc3cccc(OC)c3[nH]2)cc1Br 586977957 STIMQBPSTAWXJV-UHFFFAOYSA-N 331.213 4.563 0 1 EJAF FC(F)(F)c1cccc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c12 587016797 NUDCJDJDCSFOSX-NSHDSACASA-N 339.342 4.557 0 1 EJAF O=C(O)c1cccc2[nH]c(-c3ccc(-c4ccccc4)c(Cl)n3)nc12 587084319 YFYPYEMEKLPKTJ-UHFFFAOYSA-N 349.777 4.644 0 1 EJAF COc1cc2nc(C3CC(F)(c4cccc(F)c4)C3)[nH]c2cc1C 587131844 VJLNGWLVXUYLSH-UHFFFAOYSA-N 328.362 4.761 0 1 EJAF Fc1ccc(/C=C/c2nc3cccc(Br)c3[nH]2)c(F)c1 587149014 LNBVHRYHCDBRSN-FNORWQNLSA-N 335.151 4.774 0 1 EJAF C[C@@H](CSc1ccc(F)cc1)c1nc2c(F)cnc(Cl)c2[nH]1 587171141 ZYNLTBVUSKQBDF-QMMMGPOBSA-N 339.798 4.785 0 1 EJAF Cc1c(F)ccc2nc(C(C)(C)C(C)(C)NC(=O)OC(C)(C)C)[nH]c12 587201164 IKZXVRQAUGRUID-UHFFFAOYSA-N 349.450 4.591 0 1 EJAF CC1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587354691 QYXJDZYCPRISRK-AVXBSWCMSA-N 340.394 4.839 0 1 EJAF CCOc1ccc(C(C)C)cc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587401282 VRCSMMXBDYJMPK-HXUWFJFHSA-N 339.435 4.806 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(Cl)cc1)CC2=O 587463702 XAAVLZRCKMDHIS-LJQANCHMSA-N 330.811 4.879 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@@H](C3CC3)C2)N1 587820176 YMRCLGSPBAAIHQ-HSOHIQCKSA-N 338.264 4.528 0 1 EJAF COc1cc(C2(c3nc4ccc(OC(C)C)cc4[nH]3)CC2)ccc1C 587926588 JKJAQIAAGCEOBL-UHFFFAOYSA-N 336.435 4.747 0 1 EJAF CO[C@H](C)COC1CCC(c2nc3cc(Cl)cc(C)c3[nH]2)CC1 587952767 WYSUUPWDJTXPMJ-DNOWBOINSA-N 336.863 4.602 0 1 EJAF COc1c(C(C)(C)O)cc2c(c1O)[C@]1(C)CCCC(C)(C)[C@@H]1CC2 2356496423 JCERASNGKVALPA-YCRPNKLZSA-N 332.484 4.658 0 1 EJAF CC(=O)c1ccc(Nc2nc([C@H](N)C3CCCCC3)cs2)cc1 61903705 QJXSBZNGVYVDPV-QGZVFWFLSA-N 329.469 4.669 0 3 EJAF Cn1c2c(c3ccccc31)CN(CCCCc1ccc(F)cc1)CC2 13476811 XAAOJZOWHOQYAJ-UHFFFAOYSA-N 336.454 4.698 0 1 EJAF Cc1cccc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)n1 28100764 RJDGXOOOFPOIAC-UHFFFAOYSA-N 335.407 4.610 0 1 EJAF Cc1nnc2c(Oc3ccc(Cl)cc3)nc3cc(Cl)ccc3n12 28871014 DXJSINIITZRAFX-UHFFFAOYSA-N 345.189 4.685 0 1 EJAF Cc1cc(=O)c2cc(Oc3ccc(OC(F)(F)F)cc3)ccc2[nH]1 45202623 ZVLUTIDOQVCDTN-UHFFFAOYSA-N 335.281 4.527 0 1 EJAF CCC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCO)c3[C@@H](C1)C2 45285518 SYDCSACHOOPYMT-KGLIPLIRSA-N 342.870 4.679 0 1 EJAF O=C(c1ccc2[nH]ccc2c1)N1CCC[C@@H]2c3ccccc3CC[C@@H]21 117623300 XNPHAPJCCCFELC-CTNGQTDRSA-N 330.431 4.503 0 1 EJAF Cc1oc2c(c1-c1nc3cc(Cl)cc(Cl)c3[nH]1)C(=O)CCC2 586903636 MGFGZYRSGZIVHQ-UHFFFAOYSA-N 335.190 4.957 0 1 EJAF Clc1ncc(-c2nc3cc(Br)cc(Cl)c3[nH]2)s1 587024010 ZBZQPZBOBHWGLW-UHFFFAOYSA-N 349.040 4.756 0 1 EJAF Fc1cccc(-c2nc3cnc4ccccc4c3[nH]2)c1C(F)(F)F 587098117 RGOPVNQKRMXPMO-UHFFFAOYSA-N 331.272 4.936 0 1 EJAF O=C(c1nc2c(F)c(F)ccc2[nH]1)c1c(Cl)ccc(F)c1Cl 587132761 GXBSZTIVAHYYKW-UHFFFAOYSA-N 345.107 4.518 0 1 EJAF COc1ccc2c(c1)C=C(c1nc3cccc4c3c(c1C)CC4)CO2 587216200 WBDQZDLHAOQRMO-UHFFFAOYSA-N 329.399 4.583 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCc3sc4ccccc4c31)O2 587412357 AQBPHDHWULNBKG-FQEVSTJZSA-N 335.428 4.599 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(OC)cc1C)CC2=O 587484019 VXUJJDPVMSNOJB-OAQYLSRUSA-N 340.419 4.542 0 1 EJAF CC12C[C@H]3CC(NC(=O)N4CCCCC4)(C[C@@H](C1)c1ccccc13)C2 653798435 SXRAJMHNMNYHHW-RGMRCXJASA-N 338.495 4.786 0 1 EJAF Fc1ccc(OC(F)(F)F)cc1[C@@H]1NCCc2cc(Cl)ccc21 963390171 GFJVVFNWYGNMMS-OAHLLOKOSA-N 345.723 4.613 0 1 EJAF Brc1ccc2oc(/C=C/C=C/c3ccccn3)nc2c1 1857559923 LVYBSLMWGQXENN-OXAVVNGUSA-N 327.181 4.712 0 1 EJAF C[C@@H]1[C@H](c2ccc3c(c2)COC3)O[C@H](c2ccc3c(c2)COC3)[C@@H]1C 2356377948 QLVTZLGYKYKHCT-ZYKUOIRYSA-N 336.431 4.832 0 1 EJAF COC(=O)C(=CC[C@@H]1O[C@@H]2C=C(C)CC[C@H]2[C@@H]1C)CCC=C(C)C 2356464589 PACASBDEISTIRK-FRYIKTPZSA-N 332.484 4.982 0 1 EJAF CCC[C@@H](Nc1cncc(-c2ccc(O)c(OC)c2)n1)c1ccccc1 3960733 KLJGXLQAPDMWTQ-QGZVFWFLSA-N 349.434 4.811 0 1 EJAF COc1cc(O)ccc1C1=Cc2ccc3c(c2OC1)C=CC(C)(C)O3 15203509 XUIBQVKBXKPTJX-UHFFFAOYSA-N 336.387 4.518 0 1 EJAF biogenic,in-vitro Nc1c(Cl)c(Cl)cc(Cl)c1Oc1ccccc1CC(=O)O 26401549 HQUPGUQUGGGAFI-UHFFFAOYSA-N 346.597 4.648 0 1 EJAF CCCCn1nc2c3ccccc3n(CC3CCCCC3)cc-2c1=O 26645746 ZYXOZKZTYCRBIO-UHFFFAOYSA-N 337.467 4.683 0 1 EJAF C[C@H](c1ccccc1)c1nc2c3c(ccc2c(C(=O)O)c1O)CCCC3 43200115 OWVOXVUWUMLQMP-CYBMUJFWSA-N 347.414 4.669 0 1 EJAF O=C(Nc1ccccc1Cl)c1cnc2ccc(-c3ccccc3)cn12 49114823 HEAMMOPNKRHYGX-UHFFFAOYSA-N 347.805 4.907 0 1 EJAF N=C(Nc1ccc2c(C3=CN4CCC3CC4)c[nH]c2c1)c1cccs1 101448397 MELCLAMYTKAENH-UHFFFAOYSA-N 348.475 4.733 0 1 EJAF COC(=O)C[C@H](C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@@H](O)C[C@H]12 144501929 OTWNESLTEBIZNM-JNBORBBOSA-N 336.516 4.735 0 1 EJAF COc1cccc([C@H](C)Nc2cc(-c3cccc(C)c3)nc(C)n2)c1 205342218 KYPKTNIFNTVHHM-HNNXBMFYSA-N 333.435 4.942 0 1 EJAF CCCC1(c2nc3cc(Br)c(F)c(F)c3[nH]2)CCC1 586877604 GQJKXCAHNXBNGK-UHFFFAOYSA-N 329.188 4.825 0 1 EJAF CC(=O)c1ccc(-c2cccc(-c3nc4c(C)ccnc4[nH]3)c2)cc1 586879523 GSKSOHZPNKYNTP-UHFFFAOYSA-N 327.387 4.803 0 1 EJAF Cc1ccc2c3c(c(C4CCN(C)CC4)cnc13)-c1ccccc1C2=O 587099077 ZOCYKYNTNIZCMQ-UHFFFAOYSA-N 342.442 4.564 0 1 EJAF CCc1ccccc1-n1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587389437 ICYSSBCOWQETMY-OAQYLSRUSA-N 346.430 4.637 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](CCc1cccc(C)c1F)CC2=O 587468582 YKCRERDWHUWQBY-HNNXBMFYSA-N 342.410 4.759 0 1 EJAF O=C1C[C@H](c2ccnn2C2CCCC2)Oc2c1ccc1c2CCCC1 587517183 IMLJYYPVFCZDHC-HXUWFJFHSA-N 336.435 4.584 0 1 EJAF COc1cc(C)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1 587522128 FBWLLQMDOAGEBV-FQEVSTJZSA-N 336.431 4.897 0 1 EJAF Cc1ccccc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603975 SVNONPOKLUHPEY-DENIHFKCSA-N 346.382 4.578 0 1 EJAF CCOC(=O)c1c(Cc2ccccc2Cl)[nH]c2cc(F)ccc12 587632702 IFIYMVNALHUMPT-UHFFFAOYSA-N 331.774 4.728 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(C)c(C(=O)NCCc3ccccc3)c2c1 587640581 BGGNJHZMGCMUMP-OAHLLOKOSA-N 334.463 4.962 0 1 EJAF C[C@@H]1CCC[C@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587816876 FGAHRZYCBIYPAJ-GLKRBJQHSA-N 326.253 4.528 0 1 EJAF CC(C)C[C@H](C)[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587821878 YKHYBYOZFRALHL-XMZIXOGTSA-N 328.269 4.846 0 1 EJAF CCCC[C@@H](CC)C(=O)n1nc(-c2cccc(F)c2)cc1OCC 587870154 AUKXBXVWABAJHS-CQSZACIVSA-N 332.419 4.945 0 1 EJAF CCOc1cc(-c2cccc(F)c2)nn1Cc1ccc(Cl)s1 587872547 MTQPHOQJUXYUFP-UHFFFAOYSA-N 336.819 4.851 0 1 EJAF CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3cc(Cl)ncc32)cc1 653914333 ARCHGMQDESJEIQ-UHFFFAOYSA-N 342.826 4.734 0 1 EJAF Cc1cccc(N(C)c2ncnc3onc(-c4ccc(F)cc4)c23)c1C 15924792 UYFDAWJDOCPZLH-UHFFFAOYSA-N 348.381 4.809 0 3 EJAF Cc1nc2cc(C(C)C)c(-c3ccc(Cl)c(F)c3)cc2c(=O)[nH]1 13679430 IWRPKTFHMYNBLG-UHFFFAOYSA-N 330.790 4.814 0 1 EJAF O=C1[C@@H](c2ccccc2)N(c2ccccc2)C(=S)N1c1ccccc1 13680159 UYQTYRZYAZXKMR-LJQANCHMSA-N 344.439 4.566 0 1 EJAF Cc1c(C2=CCN(CCc3ccccc3)CC2)n[nH]c1-c1ccccc1 13763858 YYWRRBMZAGSBNZ-UHFFFAOYSA-N 343.474 4.717 0 1 EJAF CCCCc1nc(NCc2c(F)cccc2F)c2sccc2n1 13781393 ZPYJMIFPLVFJMR-UHFFFAOYSA-N 333.407 4.924 0 1 EJAF Cc1cc(C)nc(N(C)c2ccc(C(C)C)cc2Br)n1 13794382 NZHPYWKTCLZWBM-UHFFFAOYSA-N 334.261 4.747 0 1 EJAF COc1c(Cl)cc(Cl)cc1C(=O)c1cc(Cl)c(Cl)[nH]1 14684488 VREXHRJVYHCJKY-UHFFFAOYSA-N 339.005 4.868 0 1 EJAF biogenic,in-vitro CC(=O)c1ccc2[nH]c(SCc3cc(C(C)(C)C)ccn3)nc2c1 29478561 HUEFEFIIBWRQKV-UHFFFAOYSA-N 339.464 4.750 0 1 EJAF Cc1ccc2c(c1)[C@H]1[C@@H](c3ccccc3[C@@H]1OCC(C)C)N(C)C2=O 40818108 MSRUBKKSENKSRH-HBMCJLEFSA-N 335.447 4.633 0 1 EJAF CC(C)c1ccc(-c2cnc3sc(NCc4ccncc4)nn23)cc1 117606801 WLEOTRXENRJCIX-UHFFFAOYSA-N 349.463 4.588 0 1 EJAF C[C@@H]([C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](N)CC[C@]4(C)[C@@H]3CC[C@]12C)N(C)C 255234649 MJGLREGOLPEPID-DLTBEVSYSA-N 346.603 4.923 0 1 EJAF O=C(Nc1ccnnc1)c1cccc(-c2ccc3ccccc3c2)c1 299831217 IZLNWGVHMFIAPD-UHFFFAOYSA-N 325.371 4.549 0 1 EJAF CC[C@H]1OCCC[C@@H]1c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586914682 XPDUGACGNASNMY-QPUJVOFHSA-N 348.752 4.788 0 1 EJAF C[C@@H]1CCc2sc(-c3nc4ncc(Br)cc4[nH]3)cc2C1 587033493 JCGFHBYQKZZAQK-MRVPVSSYSA-N 348.269 4.574 0 1 EJAF O=C(O)c1ccc2[nH]c(-c3ccc(-c4ccccc4)c(Cl)n3)nc2c1 587083795 MBJXNFVACYLBAK-UHFFFAOYSA-N 349.777 4.644 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1ncsc1CC3 587207999 JRZJWUJTNBDALM-UHFFFAOYSA-N 340.407 4.668 0 1 EJAF Nc1ccc(/C=C\c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)cc1 587252017 UMBVFJNQVMFWDM-UTCJRWHESA-N 337.732 4.988 0 1 EJAF COC(=O)c1nc2c(oc3ccccc32)c(-c2cccc(OC)c2)c1C 587364191 ZDUSUPGJOKHKPC-UHFFFAOYSA-N 347.370 4.752 0 1 EJAF CCC1(CC)[C@H](OC)[C@@H](C)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587522573 JAOKMRMEVZIUKW-JEWAVWJGSA-N 342.479 4.741 0 1 EJAF C[C@H]1C[C@@]2(CC[C@H]1C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587604043 QOQAUMFSDXIWET-VOJYLLLMSA-N 338.403 4.549 0 1 EJAF C[C@@H](C(=O)O)c1c(-c2cccc(F)c2)[nH]c2cc(Cl)c(F)cc12 587631016 USLOOCCFMIJTPC-MRVPVSSYSA-N 335.737 4.955 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC2CCCC2)N1 587815583 NVLPSRUUVUKXKD-APPDUMDISA-N 340.280 4.918 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@@H](C)C2)N1 587816877 FGAHRZYCBIYPAJ-OHUAYANFSA-N 326.253 4.528 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@@H]2C2CCC2)N1 587817778 AZRSVQYTTDCVFK-JUKMUDQWSA-N 338.264 4.528 0 1 EJAF c1cc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c2c2c1CCCC2 587951496 WQIHAXCTGNNOQG-UHFFFAOYSA-N 336.479 4.927 0 1 EJAF CCOc1ccc2ccccc2c1[C@H]1NCCc2ccc(F)c(C)c21 962303060 UJAAHWUUCKBXKN-QFIPXVFZSA-N 335.422 4.921 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2C12[C@H]1CCC[C@H]2CN(C(C)C)C1 963237883 HILDCICBMIVXCC-GIVPXCGWSA-N 340.555 4.679 0 1 EJAF COC(=O)C[C@H](C)CC[C@@H]1[C@](C)(O)C=C[C@H]2C(C)(C)CCC[C@]21C 2356388074 QKIXPDCJWBLNDB-ZHOIUHGQSA-N 336.516 4.735 0 1 EJAF CC(C)=CCCC(C)=CCCC[C@@]1(O)Oc2ccc(O)cc2C1=O 2356821492 GBKMIRBAGUEDOI-HXUWFJFHSA-N 330.424 4.519 0 1 EJAF COc1cccc([C@](C)(O)c2nc(-c3ccc(Cl)cc3)cs2)c1 61926379 APWJSGMTVGJVTE-SFHVURJKSA-N 345.851 4.728 0 3 EJAF Clc1ccc2c(NC[C@H]3CCCN4CCCC[C@@H]34)ccnc2c1 1584571 WIDHQBLDUCVKSN-KUHUBIRLSA-N 329.875 4.565 0 1 EJAF C1=C(c2ccccc2)C[C@@H](CN2CCN(c3ccccc3)CC2)CC1 13738847 DIIHIBQLKHJDKZ-FQEVSTJZSA-N 332.491 4.692 0 1 EJAF C=C(c1ccccc1OCCOc1ccc(Cl)cc1)n1ccnc1 28765336 VMNNBMLSSMICIO-UHFFFAOYSA-N 340.810 4.513 0 1 EJAF CC(C)Cc1cn(-c2nc(CC(=O)O)cs2)c2cc(Cl)ccc12 29044706 MNQQVDJPRHXNKH-UHFFFAOYSA-N 348.855 4.566 0 1 EJAF Cc1ncc(-c2cccc(C(F)(F)F)c2)c(-c2ccccc2O)n1 40401347 FNLLYUFAYJQXCE-UHFFFAOYSA-N 330.309 4.843 0 1 EJAF CO[C@@H](c1ccccc1COc1cc(C)ccc1C)[C@@H]1CC(C)=NO1 103171638 NSLZEGLDZPHVFO-SFTDATJTSA-N 339.435 4.735 0 1 EJAF CSc1ccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)cc1 114335082 IQUZIVDCVRBBFR-GOSISDBHSA-N 349.503 4.643 0 1 EJAF CCCCCc1cc(O)c2c(c1)O[C@@](C)(CCC=C(C)C)[C@H](O)C2 141358168 ITDDKOGKAGSKEJ-RTWAWAEBSA-N 332.484 4.926 0 1 EJAF COc1ccc(-c2ccc3ncnc(Nc4cccc(O)c4)c3c2)cc1 143119758 YOVFBIUTXSMTJA-UHFFFAOYSA-N 343.386 4.755 0 1 EJAF CN(C)C(=O)c1ccc2c(c1)[C@@H]1[C@H]([C@H]3CC[C@@H]1C3)[C@@H](c1ccccc1)N2 169299195 PNIQDALMXTWOSU-YHZXZUTKSA-N 346.474 4.685 0 1 EJAF Cc1cc2nc(-c3ccoc3COc3ccc(C=O)cc3)[nH]c2cc1C 586900363 HBFWKCAJNKHPPF-UHFFFAOYSA-N 346.386 4.831 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@@H](CCCF)CC3 586986911 QXDSWIBEJFTPCL-LBPRGKRZSA-N 347.389 4.931 0 1 EJAF Cc1nc(Br)sc1-c1nc2ccc3c(c2[nH]1)CCCC3 587011967 UBEZHPSKPWYDGV-UHFFFAOYSA-N 348.269 4.636 0 1 EJAF Cc1ccc(-c2nc(-c3nc4cc5cn[nH]c5cc4[nH]3)c(C)s2)cc1 587013505 YRLFLDFGUFAZCL-UHFFFAOYSA-N 345.431 4.847 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccnc(C(C)(C)C)c1)CC2=O 587490539 XXHYGJXZCKZSHI-SFHVURJKSA-N 339.435 4.744 0 1 EJAF O=C1C[C@@H](c2cnc(Cl)c(Cl)c2)Oc2c1ccc1c2CCCC1 587496213 AFIBSNIAVKRXPR-INIZCTEOSA-N 348.229 4.974 0 1 EJAF CCc1cc2cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cnc2[nH]1 587523132 HBOJDLYPUNBXAP-HXUWFJFHSA-N 346.430 4.711 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(Cc2ccccc2)N1 587814946 XAHHHCRCEPHFCT-KZULUSFZSA-N 348.259 4.580 0 1 EJAF CCOc1cc(-c2cccc(F)c2)nn1Cc1c(F)cccc1Cl 587871132 OHVBDBRVGLTKHO-UHFFFAOYSA-N 348.780 4.929 0 1 EJAF COc1ccc([C@@H](O)[C@@H](C)c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1 587937214 ONWWTICOLQKZQP-YJYMSZOUSA-N 338.451 4.706 0 1 EJAF COc1ccc2c(c1)C[C@@H](c1nc3cccc(C(F)(F)F)c3[nH]1)CC2 587938243 RQLICABXUKEATR-LBPRGKRZSA-N 346.352 4.863 0 1 EJAF Clc1cnc2[nH]c(Cc3ccccc3Oc3ccccc3)nc2c1 587948527 DQPZEVIMXXLSOV-UHFFFAOYSA-N 335.794 4.994 0 1 EJAF COc1ccc2nc([C@H](Cc3ccccc3)c3ccccc3)[nH]c2c1 587954827 AYMGERXNYXYLJO-LJQANCHMSA-N 328.415 4.946 0 1 EJAF Cn1cccc1CN1CCc2sccc2[C@]12C=CC=CC=C2Cl 962371699 HJMYUPCMGJCGPW-IBGZPJMESA-N 342.895 4.589 0 1 EJAF CC(=O)CC[C@]1(c2ccc(Cl)cc2)NCCc2cc(C)c(F)cc21 962381356 XZJIMJHTYAUMLO-HXUWFJFHSA-N 345.845 4.546 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@@]12C=C(C)N(C)c1ccc(N)cc12 963259653 SFCOTNRUFGKJJY-WAIKUNEKSA-N 347.506 4.523 0 1 EJAF CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(-c2ccccc2)cc1 2356305902 RTPVGQWZNXAHQL-WTIAFYNJSA-N 334.507 4.564 0 1 EJAF CC(C)C[C@H](N)c1csc(NC(=O)Nc2ccccc2C(C)C)n1 61926140 ASHFRYKSNJGOLG-AWEZNQCLSA-N 346.500 4.956 0 3 EJAF C[C@H]1[C@@H](O)C[C@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1 377019 BPCLELONGIWKCR-MJQACMKBSA-N 336.262 4.766 0 1 EJAF CC12c3c4cccc3Oc3cc(N)cc(c31)Oc1cc(N)cc(c12)O4 5582233 BCTNDZQXDUOJQR-UHFFFAOYSA-N 330.343 4.522 0 1 EJAF COC(=O)/C(=C/C[C@H]1O[C@@H]2C=C(C)CC[C@@H]2[C@@H]1C)CCC=C(C)C 15274254 PACASBDEISTIRK-NUBNOHIISA-N 332.484 4.982 0 1 EJAF CC1(C)CN([C@@H]2C[C@@H](c3ccsc3)c3ccc(Cl)cc32)CCN1 22579013 YSCQLSNJEINTEZ-FUHWJXTLSA-N 346.927 4.662 0 1 EJAF O=c1c2cn(Cc3cccs3)c3ccccc3c-2nn1C1CCCC1 26579866 LHUZCHXUYPQSIH-UHFFFAOYSA-N 349.459 4.528 0 1 EJAF CC1=CC[C@H]2[C@@H](C1)c1c(O)cc(C/C=C/CCCO)cc1OC2(C)C 27754133 LBRCUDFCBIVPRM-RYECEPHISA-N 342.479 4.874 0 1 EJAF Cc1cccc(-c2cc(NCCCn3ccnc3)c3ccccc3n2)c1 28246423 KHZDEKVXJDDMSV-UHFFFAOYSA-N 342.446 4.909 0 1 EJAF Cc1ccc(NC(=S)N[C@@H]2CC(C)(C)Oc3ccc(F)cc32)cc1 40395728 PTJRALVKIMVXDE-MRXNPFEDSA-N 344.455 4.723 0 1 EJAF CC1(C)C[C@H](NC(=S)Nc2ccccc2)c2cc(Cl)ccc2O1 40876841 UHBQMDJDZKZNBH-HNNXBMFYSA-N 346.883 4.929 0 1 EJAF Clc1ccc2c(c1)C(c1ccccc1Cl)=Nc1c[nH]nc1N2 64539986 DSOFZQOBDBYXJD-UHFFFAOYSA-N 329.190 4.943 0 1 EJAF c1ccc2c(CCNc3ccc(CN4CCCCC4)cc3)c[nH]c2c1 96914946 QGORNUITEGCJIY-UHFFFAOYSA-N 333.479 4.808 0 1 EJAF Cc1cnc(Nc2ccc(C(=O)Nc3c(C)cccc3C)cc2)nc1C 103241183 DKZGVLCARCFPDP-UHFFFAOYSA-N 346.434 4.706 0 1 EJAF Cc1ccc2nc(-c3ccccc3)cc([C@H](O)C[C@H]3CCCCN3)c2c1 169334687 JFIDDWZDVLUWQJ-WZONZLPQSA-N 346.474 4.776 0 1 EJAF CCc1ccc2nc(-c3cnc(C)c(Br)c3C)[nH]c2c1 586978950 DALBKDMMCVGOHY-UHFFFAOYSA-N 330.229 4.567 0 1 EJAF Cc1cc(C)c2[nH]c([C@H](N)Cc3c[nH]c4cc(Cl)ccc34)nc2c1 587080213 NVATVRAYNDPKEV-OAHLLOKOSA-N 338.842 4.557 0 1 EJAF Oc1ccc2[nH]c(-c3ccc4ccc(Cl)c(Cl)c4n3)nc2c1 587083443 UPWDUVFUEPYKGR-UHFFFAOYSA-N 330.174 4.791 0 1 EJAF CC(C)COCCc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587108140 VLKNSYDJBURJPV-UHFFFAOYSA-N 331.415 4.661 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(Cl)CCC2)N1 587702670 DWCPJRFXPUIICM-RFAUZJTJSA-N 344.655 4.624 0 1 EJAF Cc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587821987 ZBMCCMDRZIZDBR-GTNSWQLSSA-N 334.232 4.520 0 1 EJAF COc1ccc(Nc2c(-c3ccco3)oc3ccccc3c2=O)cc1 1857764573 LNEPHSDSMCDPMW-UHFFFAOYSA-N 333.343 4.805 0 1 EJAF Cc1ccc2ccccc2c1[C@@H](O)c1nc(-c2cccc(F)c2)c[nH]1 61907043 GYFGDTSAOCGTJS-HXUWFJFHSA-N 332.378 4.759 0 3 EJAF C[C@H](Oc1ccc(Oc2ccc3ccc(Cl)cc3n2)cc1)C(=O)O 5330302 IQNYPEGLBLCEAY-NSHDSACASA-N 343.766 4.532 0 1 EJAF COc1c(-c2ccco2)ccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3 13757593 QMTSFMDPFYQGDZ-GOSISDBHSA-N 331.415 4.707 0 1 EJAF CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)NC 29565977 KVTVXFMWULMQQZ-YJSMBUJGSA-N 333.516 4.849 0 1 EJAF C[C@H](CNc1cc(-c2cc(F)cc(F)c2)ncn1)c1ccccc1 82162146 VDUXXQHTHWWAIK-CYBMUJFWSA-N 325.362 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329.403 4.993 0 3 EJAF O=C1c2ccccc2CC[C@H]1CC1CCN(Cc2ccccc2)CC1 13744598 KCPFVNMAGFFSNZ-NRFANRHFSA-N 333.475 4.734 0 1 EJAF O=C(O)[C@H](Cc1ccccc1)Oc1ccc(CCc2ccccc2)cc1 40423527 XCJJDOWGIZSDKH-QFIPXVFZSA-N 346.426 4.547 0 1 EJAF in-vitro CCOc1ccccc1-c1nc(CN(C)[C@@H](C)c2ccccc2)co1 72101681 MLYIBGRBRVXFLH-INIZCTEOSA-N 336.435 4.933 0 1 EJAF COc1ccc2c(c1)oc1c(Nc3ccccc3Cl)ncnc12 95594163 FCVADGMBFMNECD-UHFFFAOYSA-N 325.755 4.782 0 1 EJAF c1ccc(OCc2nnc(CC3CCCCC3)n2-c2ccccc2)cc1 95595820 DEQSWHGJFVNWLZ-UHFFFAOYSA-N 347.462 4.969 0 1 EJAF Clc1ccc(Oc2cncc(C3=C[C@@H]4CNC[C@@H](C3)C4)c2)cc1 101576383 GKNSLBAHDKWDHQ-ZIAGYGMSSA-N 326.827 4.540 0 1 EJAF Cc1cc(C)n2cc(CSc3nc(-c4ccccc4)cn3C)nc2c1 113421031 QJTGDWOFYGQPJK-UHFFFAOYSA-N 348.475 4.644 0 1 EJAF O=C1c2ccccc2-c2cc(-c3ccc(F)cc3)nc3ccc(O)c1c23 586988948 UAAYZLCKPZHGRG-UHFFFAOYSA-N 341.341 4.958 0 1 EJAF Fc1ccc(Br)c2c1Cc1c-2nc2cccc3c2c1CC3 587212443 JXCBIIPJXKAVHX-UHFFFAOYSA-N 340.195 4.806 0 1 EJAF O=C1C[C@H](c2ccc3cccnc3c2O)Oc2c1ccc1c2CCCC1 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COc1cc(C)c(OC)n1CC[C@@H](c1ccc(F)cc1)c1ccco1 587944503 DFMRGWFBKAOOBF-KRWDZBQOSA-N 343.398 4.768 0 1 EJAF N=C(N)c1ccc(-c2ccc(-c3ccc(Br)cc3)o2)cc1 653706707 MJXLWAJFOJBUAZ-UHFFFAOYSA-N 341.208 4.660 0 1 EJAF CCCOc1ccn2c(C(C)=O)cc(-c3cccc(Cl)n3)c2c1 653796371 AWFRPRJPILIDPV-UHFFFAOYSA-N 328.799 4.646 0 1 EJAF CC(C)n1cccc1[C@H]1c2ccsc2CCN1Cc1cccn1C 962378773 ZPZMPXFJZDMOQV-HXUWFJFHSA-N 339.508 4.617 0 1 EJAF Cc1cccc(C)c1COc1ccccc1C(=O)Nc1cccnc1 1857607235 CDUPEWCOBGZTCX-UHFFFAOYSA-N 332.403 4.530 0 1 EJAF Fc1ccc(F)c(-c2csc(Cc3nc4ccccc4[nH]3)n2)c1 7119243 NLUSLDSILBESRW-UHFFFAOYSA-N 327.359 4.555 0 1 EJAF CCC[C@]1(CCCNC)Cc2ccccc2N(c2ccccc2)C1=O 28528555 LQONCZWYZLNINV-QFIPXVFZSA-N 336.479 4.694 0 1 EJAF FC(F)(F)c1ccc(-c2cncnc2N[C@@H]2C[C@@H]3CC[C@H]2C3)cc1 28824795 LIUOYAMAMJJIDZ-PVXIVEMSSA-N 333.357 4.763 0 1 EJAF COC(=O)CCCCCCCC(=O)Nc1ccc(Cl)c(Cl)c1 29467528 FHIIDFSYIHKCCM-UHFFFAOYSA-N 346.254 4.836 0 1 EJAF COc1cccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)c1 34021280 ABWMYRMKIDRAMI-UHFFFAOYSA-N 343.390 4.521 0 1 EJAF Cc1ccc(C2(c3nc4c(C)cc(C)cc4c(C(=O)O)c3O)CC2)cc1 58651248 XAXSNVHGZMLPPQ-UHFFFAOYSA-N 347.414 4.644 0 1 EJAF COc1cc([C@H]2Nc3ccccc3-n3c2cc2ccccc23)ccc1O 71341917 BLLFNEMXEWOECV-JOCHJYFZSA-N 342.398 4.860 0 1 EJAF Cc1ccccc1[C@@H](C)Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12 73162814 PBLLZMVBSNNOCF-CQSZACIVSA-N 344.418 4.812 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CN)C[C@@H]21 169332999 ZBMXDVLLHWWVBB-IAGOWNOFSA-N 329.484 4.675 0 1 EJAF Clc1cc2nc(C[C@H]3OCCc4ccsc43)[nH]c2cc1Cl 587037385 UUORAAZVJJLEJK-CYBMUJFWSA-N 339.247 4.788 0 1 EJAF c1ccc(Oc2ccc3nc(Cc4csc5nccn45)[nH]c3c2)cc1 587041465 ZJOAMZLIZHRDTF-UHFFFAOYSA-N 346.415 4.655 0 1 EJAF Fc1ccc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c2c1F 587061618 WGXVYSLJUIQOSP-UHFFFAOYSA-N 331.709 4.817 0 1 EJAF Cc1c(F)ccc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c12 587062556 GPTZFSZYGLOYOB-UHFFFAOYSA-N 327.746 4.986 0 1 EJAF COc1cccc2nc([C@@H](C)Cc3cccc(C(F)(F)F)c3)[nH]c12 587113970 PRERXTSMDHTYCL-NSHDSACASA-N 334.341 4.937 0 1 EJAF CCC[C@H]1CC(=O)Cc2nc3cccc4c3c(c21)-c1ccccc1C4=O 587206050 AGXJHWLOXVWSLH-ZDUSSCGKSA-N 341.410 4.845 0 1 EJAF CNc1cccc(-c2cccc(-c3nc4cccc(OC)c4[nH]3)c2)c1 587232991 HEOQNPPXBRZOOD-UHFFFAOYSA-N 329.403 4.947 0 1 EJAF CCOC(=O)Oc1ccc(C(=O)c2coc3ccc(Cl)cc23)cc1 587277789 BYJQLDBQSGGDFP-UHFFFAOYSA-N 344.750 4.853 0 1 EJAF CC[C@@]1(C(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587356344 PZVMFIWWAJSVSN-ICSRJNTNSA-N 328.383 4.695 0 1 EJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@@H](O)CC3)c1 587365991 LWICWSJSAXURGQ-INIZCTEOSA-N 331.371 4.636 0 1 EJAF COc1ccc([C@@H](c2ccccc2)c2nc3cc(Cl)ncc3[nH]2)cc1 587931681 CPPNACYTXCIAPT-LJQANCHMSA-N 349.821 4.800 0 1 EJAF O=C1CCc2cc3nc(/C=C/c4cccc5ccccc45)[nH]c3cc2N1 587967038 GAHNPEHJNBHMSD-CSKARUKUSA-N 339.398 4.771 0 1 EJAF Cc1nc2[nH]c([C@@H]3CC[C@@H](C(C)(C)C)C3)nc2cc1Br 587969323 MEABNBKTNAQTFU-GHMZBOCLSA-N 336.277 4.959 0 1 EJAF CCCCCCOc1cc(OC)c(Br)cc1C(C)=O 1772606983 SHRVVQBVJXHFLP-UHFFFAOYSA-N 329.234 4.619 0 1 EJAF CC[C@H](C)C(=O)c1c(O)c2c(c3c1OC(C)(C)C=C3)OC(C)(C)C=C2 1857618990 CLJYXDMTPMCAQM-LBPRGKRZSA-N 342.435 4.989 0 1 EJAF C[C@@H]1SC(c2ccc(-c3ccccc3)cc2)=N[C@H]1Cc1cnc[nH]1 1857754452 QVXAHGDCGJXOPS-LIRRHRJNSA-N 333.460 4.570 0 1 EJAF COC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1OC 13680302 WSBNPQJYQJSVSB-UHFFFAOYSA-N 347.823 4.768 0 1 EJAF C[C@@H]1C=C(c2c[nH]c(-c3ccc(F)cc3)c2-c2ccncc2)CCN1C 49072843 ZNXRLQAGDSXEJA-OAHLLOKOSA-N 347.437 4.990 0 1 EJAF Cc1cccc(Nc2nc(-c3ccnc(-c4cc[nH]n4)c3)cs2)c1 72114478 RBUAENPPZQXBIZ-UHFFFAOYSA-N 333.420 4.647 0 1 EJAF C[C@]1(c2ccccc2)CCN(c2cccc(Br)c2)C(=O)O1 72116817 FCQMFQGLDUEZDD-QGZVFWFLSA-N 346.224 4.711 0 1 EJAF CC[C@H](C)Nc1ncc(-c2nc(C)c(C)o2)c(-c2ccccc2C)n1 82177583 MMROEVHCCBPAGD-ZDUSSCGKSA-N 336.439 4.934 0 1 EJAF COc1cc(-c2ccccc2)ccc1O[C@H](C)[C@@H](O)c1ccccc1 95595466 XLZMVFSECFVLKZ-OPAMFIHVSA-N 334.415 4.863 0 1 EJAF C[C@@H]1C(=O)S[C@](C)(Cc2ccc(-c3cccc(Cl)c3)cc2)C1=O 169720221 HWEJLMISAIARBL-HXPMCKFVSA-N 344.863 4.787 0 1 EJAF CCCC[C@H]1CC[C@H](c2ccc(-c3nc4nc(=N)[nH]cc4[nH]3)cc2)CC1 586878838 BIEQYXFZWNZVAZ-SHTZXODSSA-N 349.482 4.896 0 1 EJAF Oc1nc2cc3nc(-c4cccc(-c5ccsc5)c4)[nH]c3cc2[nH]1 587027121 PGDXRXBNDQNBMU-UHFFFAOYSA-N 332.388 4.540 0 1 EJAF CC(=O)Nc1ccc(Cl)c(-c2nc3ccc(Cl)c(C)c3[nH]2)c1 587050846 RIEYJLSVNKDZKQ-UHFFFAOYSA-N 334.206 4.804 0 1 EJAF Fc1ccc(/C=C/c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c(F)c1 587150263 RFOMCQHKCRNEOT-DUXPYHPUSA-N 328.215 4.568 0 1 EJAF Fc1cccc([C@H]2C[C@@H]2c2nc3cccc(OC(F)(F)F)c3[nH]2)c1 587160420 CGKUEABBINJLCC-NEPJUHHUSA-N 336.288 4.872 0 1 EJAF O=C1Cc2nc3cccc4c3c(c2[C@H](c2ccc(Cl)cc2)C1)CC4 587209461 PYNGGHUOJJXQKI-KRWDZBQOSA-N 333.818 4.634 0 1 EJAF CC[C@@H](C)c1ccc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587444713 GHPCHKUQHFNMSO-XJDIIYGHSA-N 336.431 4.872 0 1 EJAF Cc1cc(C(=O)c2c(C(F)(F)F)[nH]c3cc(F)ccc23)c(C)o1 587634205 UNUACYXBIGOARA-UHFFFAOYSA-N 325.261 4.767 0 1 EJAF COc1ccc2nc(-c3cccc(-c4ccc(OC)c(O)c4)c3)[nH]c2c1 587787906 ZLSJVAHMFAAVNC-UHFFFAOYSA-N 346.386 4.620 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(Cc2ccccc2)N1 587814950 XAHHHCRCEPHFCT-XIKOKIGWSA-N 348.259 4.580 0 1 EJAF COCCOc1ccc(-c2nc(-c3ccc(F)cc3)cs2)cc1 587923239 XJTRWMPPIBPVPU-UHFFFAOYSA-N 329.396 4.641 0 1 EJAF CC[C@]1(c2ccsc2C)c2cc(OC)ccc2CCN1C(C)C 962093942 UKGJRNNCKZLENP-FQEVSTJZSA-N 329.509 4.985 0 1 EJAF CCCCCCC(=O)CCCCCCCCC[C@@H](CO)C(=O)O 2356326678 YDYXWQYQAICUMA-KRWDZBQOSA-N 328.493 4.730 0 1 EJAF SC1=NC[C@H](Cc2ccccc2)N1CCc1cccc2ccccc12 15952354 AAQAWYFTVFRUML-FQEVSTJZSA-N 346.499 4.595 0 3 EJAF Cc1ccc(C)c([C@H](O)c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)c1 61929153 VAQBKXHPOYWRNU-KRWDZBQOSA-N 346.352 4.794 0 3 EJAF CCOc1cc(Cl)c([C@@H](C)NC(=O)c2ccccc2)cc1OCC 4656359 LAXUZBKJDUGZGQ-CYBMUJFWSA-N 347.842 4.628 0 1 EJAF CN(C)CCCC[C@H]1C[C@@H]2c3ccccc3Cc3ccccc3N2O1 13436973 RUNAWWHMBJYHQQ-SIKLNZKXSA-N 336.479 4.574 0 1 EJAF Cc1c(O)c2c(c3c1OC(C)(C)C=C3)O[C@H](c1ccccc1)CC2=O 13462636 RCEBEXFQGQFZFV-INIZCTEOSA-N 336.387 4.591 0 1 EJAF biogenic Clc1ccc(C2(OCc3ccccc3)C[C@@H]3CC[C@H](C2)N3)cc1 45314904 AOYZUVNFURCEGH-YOFSQIOKSA-N 327.855 4.667 0 1 EJAF c1ccc(CN2C[C@H](NC3CCCCC3)[C@H](c3ccccc3)C2)cc1 96926834 MJNWUTWKGKTXFT-GOTSBHOMSA-N 334.507 4.577 0 1 EJAF C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C 118935865 MJGLREGOLPEPID-XPUCQQDQSA-N 346.603 4.923 0 1 EJAF in-vitro Cc1ccc2c3c(c(Cc4ccccn4)cnc13)-c1ccccc1C2=O 587097715 QAHZBMZCTHEQFD-UHFFFAOYSA-N 336.394 4.740 0 1 EJAF Cc1c(F)ccc2nc(-c3cc(OC(C)(C)C)c(F)cc3N)[nH]c12 587135651 AJXIVBVROICBAB-UHFFFAOYSA-N 331.366 4.576 0 1 EJAF Fc1cccc([C@H]2C[C@@H]2c2nc3cc(C(F)(F)F)cnc3[nH]2)c1F 587153106 WBLAHFVCLOKNHG-ZJUUUORDSA-N 339.267 4.526 0 1 EJAF CCCCCOc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587399309 IDNAYJCEWGQZRK-FQEVSTJZSA-N 339.435 4.853 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@H](OCC)C1(CC)CC 587481219 QCTSBZJVYVSLOL-RXVVDRJESA-N 346.467 4.664 0 1 EJAF C[C@]1(C2CCCCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600860 CNEGPCCAQHUGRQ-WIYYLYMNSA-N 338.403 4.693 0 1 EJAF COc1cccc(C2(c3nc4cc(F)c(F)c(F)c4[nH]3)CCCC2)c1 587932028 UOGRZPIQTGRNHJ-UHFFFAOYSA-N 346.352 4.849 0 1 EJAF COc1ccc([C@H](c2ccccc2)c2nc3ccc(F)cc3[nH]2)cc1 587934057 AMJGZDMYLDRYOF-FQEVSTJZSA-N 332.378 4.891 0 1 EJAF COc1ccc2c(c1)C[C@H](c1nc3c(Cl)c(Cl)cnc3[nH]1)CC2 587938524 YVOKYUVLVBXESL-SNVBAGLBSA-N 348.233 4.546 0 1 EJAF COC(=O)c1ccc2nc(/C=C/c3cccc4ccccc34)[nH]c2c1 587966395 BVFDLBGQUOGKNG-ZRDIBKRKSA-N 328.371 4.673 0 1 EJAF Cc1cc(C)cc(-c2cc([C@H]3NCCc4cc(C)c(F)cc43)on2)c1 962142806 GBCDSYGKUAKNMM-NRFANRHFSA-N 336.410 4.641 0 1 EJAF COc1cc2c(cc1OC)[C@H](C[C@@H](C)c1ccc(C)o1)N(C)[C@H](C)C2 962642503 VWEGJVNAHUHCGS-LBTNJELSSA-N 343.467 4.717 0 1 EJAF Nc1cc(N)c(C=Cc2ccccc2)c(N)c1C=Cc1ccccc1 2356415532 NYTACRUTGWIIQX-UHFFFAOYSA-N 327.431 4.774 0 1 EJAF CCC(CC)[C@H](Nc1ccccc1C(C)=O)C(=O)NC1CCCCC1 206051459 AQYKKBIBCQCYOS-FQEVSTJZSA-N 344.499 4.555 0 3 EJAF CC(C)c1ccc([C@H]2C[C@H](c3ccc(F)cc3)Nc3ncnn32)cc1 2471992 PYQQBSKZBKYLCT-RTBURBONSA-N 336.414 4.687 0 1 EJAF CSc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1 3814641 JQDLRYPRLMZWFM-UHFFFAOYSA-N 344.501 4.907 0 1 EJAF CC[C@H](C)NC(=O)Cn1c(-c2cccs2)cc2cc(Cl)ccc21 8590142 JIZOYFPNGOAUHG-LBPRGKRZSA-N 346.883 4.938 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@]5(CCC(=O)O5)CC[C@@]43C)[C@@H]1CCC2=O 13671488 MPAVXAYGGRRTRK-YHSLUMHMSA-N 344.495 4.674 0 1 EJAF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC=C2n1cccn1 28002958 RYIAPGBPXBVXQC-LFPDIOOPSA-N 338.495 4.658 0 1 EJAF CCCCCn1c(=O)[nH]c2ccc(-c3ccc(F)c(Cl)c3)cc21 28462202 VFNRYUCLVZBQMX-UHFFFAOYSA-N 332.806 4.979 0 1 EJAF CC(C)CCc1nc(NCc2ccccc2)cc(NCC(C)C)n1 40950541 LTJBLPUTSWMOBE-UHFFFAOYSA-N 326.488 4.745 0 1 EJAF CCOc1ccc(-c2cc(N[C@H]3CCc4ccccc43)ncn2)cc1 82160615 WCSIHPZEEPWWGD-IBGZPJMESA-N 331.419 4.642 0 1 EJAF CN(C)CCO[C@]1(Cc2ccc(F)cc2)CC[C@H](C(C)(C)C)CC1 102968412 IPSVMEJXHXKMSE-XGAFWQRZSA-N 335.507 4.922 0 1 EJAF Nc1c2c(nc3nc(-c4ccccc4)cc(C(F)(F)F)c13)CCCC2 103202080 YTBVBEARUPNISG-UHFFFAOYSA-N 343.352 4.777 0 1 EJAF CC[C@]1(C)C[C@H](c2ccc(F)c(Cl)c2)Nc2ccc(C(=O)O)nc21 112987418 UPSNJJJTMDEWKH-CRAIPNDOSA-N 348.805 4.797 0 1 EJAF S=C(Nc1ccccc1)N1N=C2CCCC[C@@H]2[C@@H]1c1ccco1 139898249 UMPMSLGSWVXTSR-WMLDXEAASA-N 325.437 4.580 0 1 EJAF CO[C@@H]1OC[C@@H]2/C1=C\C/C=C(/C)C[C@@H](O)[C@H]2[C@H](C)CCC=C(C)C 238763153 KXOPCOTWHYFFPC-HZLGGMNYSA-N 334.500 4.631 0 1 EJAF c1ccc(-c2cc3nccc(-c4ccc5c(c4)CCCC5)n3n2)cc1 299840003 UKGQBFHMJARMIU-UHFFFAOYSA-N 325.415 4.942 0 1 EJAF Cc1ccc2[nH]c(-c3n[nH]c4cc(OC(F)(F)F)ccc34)nc2c1C 587127528 VNPIBVYJRSNVLI-UHFFFAOYSA-N 346.312 4.622 0 1 EJAF Nc1ccc(/C=C/c2nc3cc(Br)cc(Cl)c3[nH]2)cc1 587251924 REXXPGSLWRMQHI-ZZXKWVIFSA-N 348.631 4.731 0 1 EJAF C[C@@]1(c2ccc3c(c2)CCCN3)CC(=O)c2ccc3c(c2O1)CCCC3 587525675 PASOFHOLBDWLSA-QHCPKHFHSA-N 347.458 4.804 0 1 EJAF C[C@@H](CCCCC(=O)O)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587530023 SYHKXACXMSBJKP-LHSJRXKWSA-N 344.451 4.570 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC2CCCC2)N1 587816226 VKYPSWNVAOFRJB-PIGZYNQJSA-N 340.280 4.918 0 1 EJAF CCOc1cc(-c2cccc(F)c2)nn1CCc1c[nH]c2ccccc12 587873063 UTUHZZMWBGSIAI-UHFFFAOYSA-N 349.409 4.812 0 1 EJAF Cc1noc(C)c1-c1ccc(C(=O)NCc2ccccc2)c2occc12 61926226 WZJUNFWYHADVEX-UHFFFAOYSA-N 346.386 4.635 0 3 EJAF COc1cc(OCC=C(C)C)cc2c1C(=O)C[C@H](c1ccccc1)O2 13322083 OQDMTHUDYVQCEY-GOSISDBHSA-N 338.403 4.747 0 1 EJAF biogenic Cc1ccccc1Oc1ccc(OCCO[C@H]2CCCCO2)cc1 29489049 BFEMUCQPURIPIW-FQEVSTJZSA-N 328.408 4.709 0 1 EJAF COC(=O)c1cccc2[nH]c(/C=C/c3cccc(Cl)c3Cl)nc12 80343565 ZSYDSXJTOQRQQS-CMDGGOBGSA-N 347.201 4.827 0 1 EJAF CCCCCCc1c(C(=O)C[C@@H](C)CC(=O)O)c2ccccc2n1C 103270873 OSMLYVRRHMJPHC-OAHLLOKOSA-N 343.467 4.985 0 1 EJAF CN[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]24CN[C@@H](C)[C@@]2(C)CC[C@@H]34)C1 238731920 CKPZGHINUKTWEX-IRTTYCRXSA-N 342.571 4.515 0 1 EJAF Cc1cnc2[nH]c(-c3ccc(Br)c4cc(C)oc34)nc2c1 587004586 VJFSSVWBRJDLAT-UHFFFAOYSA-N 342.196 4.750 0 1 EJAF CCc1ccc2nc(-c3nc(Br)ccc3Cl)[nH]c2c1 587004946 FPHYDEQZQHOCQR-UHFFFAOYSA-N 336.620 4.603 0 1 EJAF CC(C)(Cl)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587007515 DVUWKYPSYDHVER-UHFFFAOYSA-N 341.558 4.818 0 1 EJAF CCC[C@]1(c2ncccc2C)CC(=O)c2ccc3c(c2O1)CCCC3 587518282 DXEWDYNWQKRXBA-JOCHJYFZSA-N 335.447 4.930 0 1 EJAF Cc1ccc2c(c1C)[C@@]1(CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587527439 WEUFMISLPBXNRM-HSZRJFAPSA-N 332.443 4.989 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](CCC(F)(F)F)N1 587711708 YIUIEILWOVBZJE-JMCQJSRRSA-N 340.158 4.506 0 1 EJAF CCC[C@@H]1CCC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587822509 LCSMHVLYLXWEQN-NDGTYSDOSA-N 340.280 4.918 0 1 EJAF O=C(O)CCCCCCCCCCCCc1nc2cnccc2[nH]1 587957648 OIPJGACZJRIRDI-UHFFFAOYSA-N 331.460 4.876 0 1 EJAF OC1=C[C@H](c2ccccn2)N(c2ccccc2)[C@H](c2ccccn2)C1 653794083 IVNGSWABQQWLNF-RTWAWAEBSA-N 329.403 4.611 0 1 EJAF CC[C@@H](C)C[C@]1(c2ncco2)NCCc2c(Cl)cc(Cl)cc21 963112380 PHJVBDZZZIECEE-DIFFPNOSSA-N 339.266 4.807 0 1 EJAF CN(C/C=C/c1ccccc1Cl)Cc1ccc2c(c1)OCCC2 1772579203 FOXVJARVUMYKSH-QPJJXVBHSA-N 327.855 4.810 0 1 EJAF CC[C@H](C)c1nn(-c2ccc(Cl)cc2)c2nc(C)cc(C(=O)O)c12 1857557043 NOVVKTYAIMJVHC-JTQLQIEISA-N 343.814 4.594 0 1 EJAF CC(=O)N[C@@H](c1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1 61905371 YDOZCTBFPXHJKI-KRWDZBQOSA-N 342.851 4.689 0 3 EJAF CCCCc1nc(NCc2ccccc2OC)c2sccc2n1 13781387 NECWLHXAXSTIDW-UHFFFAOYSA-N 327.453 4.655 0 1 EJAF CC(C)(C)CCNC(=O)c1ccc(-c2nc(-c3ccccc3)no2)cc1 13864686 BVYBDBBNQKYRTJ-UHFFFAOYSA-N 349.434 4.570 0 1 EJAF CC(C)(C)c1ccc(NC(=O)c2ccc(-c3cnccn3)cc2)cc1 28359030 KCABVJUUIKRPQB-UHFFFAOYSA-N 331.419 4.693 0 1 EJAF CCCCCc1cc(O)c2c(c1)O[C@](C)(CN)[C@@H]1CC=C(C)C[C@H]21 29227167 GTWVWPZMOZPXKG-CSODHUTKSA-N 329.484 4.675 0 1 EJAF CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2C3=CC(=O)O[C@@]3(O)CC[C@@]21C)C(C)C 34433759 BQOIBIMGHAKGTD-AYVKSJEPSA-N 346.511 4.859 0 1 EJAF C[n+]1cc2c(c3ccccc31)Nc1ccc(Br)cc1S2 64446781 FDFRZZRUDSKMAZ-UHFFFAOYSA-O 344.257 4.635 0 1 EJAF COc1ccc(-c2ccc(C(=O)O)cc2)cc1O[C@@H]1C[C@@H]2CC[C@@H]1C2 100762140 WONHLGXBIZZDTI-OMWUSAIZSA-N 338.403 4.628 0 1 EJAF COc1ccc(Nc2c(-c3ccc(OC)cc3)nc3ccccn23)cc1 117655365 REPSANXNBKYGPU-UHFFFAOYSA-N 345.402 4.762 0 1 EJAF CC1(C)COc2c(-c3nc4ccc(Br)cc4[nH]3)cccc21 586911359 HNRACKQUXVQGEF-UHFFFAOYSA-N 343.224 4.662 0 1 EJAF Clc1ccnc2nc(-c3c(-n4cccc4)sc4c3CCC4)[nH]c12 587033063 QMZDFHACSSLZKG-UHFFFAOYSA-N 340.839 4.619 0 1 EJAF Cc1ccc(C)c2[nH]c(-c3cc(C(F)(F)F)ccc3C(=O)O)nc12 587109987 ZHTWDPKADUDRAN-UHFFFAOYSA-N 334.297 4.564 0 1 EJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3c(Cl)c(Cl)cnc3[nH]2)c1F 587149754 ARVVCZLYEKQQBU-YUMQZZPRSA-N 340.160 4.814 0 1 EJAF O=C(O)c1ccc(-c2ccc(-c3cc4c5c(cccc5n3)CC4)cc2)o1 587215748 MGPCFHVVOJCNBU-UHFFFAOYSA-N 341.366 4.959 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CC)(Cc1cccs1)CC2=O 587493912 IXTNNZCZWZKIMR-IBGZPJMESA-N 330.449 4.763 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(SC)s1)CC2=O 587494578 MLIYKUHFUDXXQV-AWEZNQCLSA-N 334.462 4.835 0 1 EJAF O=C1C[C@@]2(Cc3[nH]c4ccccc4c3C2)Oc2c1ccc1c2CCCC1 587524100 KCCXGBYSJKPJDY-HSZRJFAPSA-N 343.426 4.550 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](/C=C\c2ccccc2)N1 587817458 CEGANNOSKCXNRS-VJYNHVOOSA-N 346.243 4.877 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@@H]2C2CC2)N1 587823078 OBHZPYIUIANWFF-OMXAPOSASA-N 338.264 4.528 0 1 EJAF NCc1ccc(-c2nc3ccc(Cl)cc3c3c2CCCCN3)cc1 653780784 PYNYUAVRLFUISX-UHFFFAOYSA-N 337.854 4.762 0 1 EJAF COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)cc2C)c1 1857629211 USOBZTMGNJJSJC-UHFFFAOYSA-N 349.386 4.754 0 1 EJAF CC(C)(C)c1cc2c(cc1Cl)N(C(=O)Nc1cccnc1)CC2 13779444 NJCWASKCTHVLLT-UHFFFAOYSA-N 329.831 4.627 0 1 EJAF NCc1c(-c2ccccc2Cl)ccc2ncn(Cc3ccccc3)c12 13987223 JDTCXMVWZXNFGZ-UHFFFAOYSA-N 347.849 4.864 0 1 EJAF Cc1ccc(C(=O)Oc2ccc(F)cc2C(=O)c2ccc(C)cc2)cc1 28713806 SGSHMLOMXSEVHW-UHFFFAOYSA-N 348.373 4.893 0 1 EJAF CN1[C@H]2CC[C@@H]1CC(Oc1ccc(Cl)cc1)(c1ccccc1)C2 28875982 OIZCTAPSHBXJJZ-UFRUDQCGSA-N 327.855 4.871 0 1 EJAF O=C1CC2(N3CCCC3)C[C@H](c3ccccc3)C1[C@@H](c1ccccc1)C2 40764327 WGWAEYVRQPLOTP-WXYTXABISA-N 345.486 4.771 0 1 EJAF COc1ccc(OC)c2c1CCN(C)[C@H]2Cc1cccc2ccccc12 45195096 BRTXJDRJEHAQGO-FQEVSTJZSA-N 347.458 4.629 0 1 EJAF Cn1c2ccccc2c2cc([C@@H]3CC(c4cccs4)=NN3)ccc21 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331.544 4.534 0 1 EJAF Fc1ccc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c2c1F 587016902 DWAPGINEXRBLGQ-UHFFFAOYSA-N 348.765 4.680 0 1 EJAF CC[C@@]1(C(C)(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587815287 ZRIMPKDFNYGCHW-QLJPJBMISA-N 328.269 4.774 0 1 EJAF C[C@@H]1CC[C@H]([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)C1 587818868 GBMRWSNGQGTPER-OJLPPKNESA-N 326.253 4.600 0 1 EJAF O=c1oc2ccccc2cc1-c1nc(-c2cc(F)ccc2F)cs1 587921956 DNGYLZNMWKFVCW-UHFFFAOYSA-N 341.338 4.862 0 1 EJAF COc1cccc(-c2cc(O)cc(-c3nc4cccc(C)c4[nH]3)c2)c1 587933157 LCGROPBMSOKMRI-UHFFFAOYSA-N 330.387 4.920 0 1 EJAF Brc1ccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc2c1 587951070 ITFJWPZJQFBYAI-UHFFFAOYSA-N 343.224 4.924 0 1 EJAF CC[C@@]1(c2ccc(F)cc2F)c2cc(OC)ccc2CCN1C(C)C 962091484 NYUSLFXPQMJHKB-OAQYLSRUSA-N 345.433 4.894 0 1 EJAF CO[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C[C@H]4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C 2356376783 ZENCMQGYUPYBII-IRZCEHGHSA-N 331.544 4.784 0 1 EJAF CCC(C)=CC(=O)O[C@@H]1CC[C@](C)(O)[C@@H]2C=C(C(C)C)CC[C@]12C 2356429659 DHKYJMITSSUPNB-QCFAMHMHSA-N 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Cc1cc(C)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587604019 TYFKQVSIRDYNGS-UGKGYDQZSA-N 346.382 4.712 0 1 EJAF O=C(O)Cc1c(-c2cc(F)ccc2F)[nH]c2ccc(F)c(Cl)c12 587629058 FBOCPJZUEJHZEU-UHFFFAOYSA-N 339.700 4.533 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C2=CCCCC2)N1 587816154 UUSHVKVLKFYZAN-PIGZYNQJSA-N 338.264 4.838 0 1 EJAF O=C(c1cc2c(s1)CCCC2)n1nc2cc1Oc1ccc(F)cc1-2 587875233 BXQOWEXTSPMQSL-UHFFFAOYSA-N 340.379 4.424 0 1 EJAF Cc1ccc(-c2csc(Cc3nc4ccccc4n3C)n2)cc1C 587920658 KKMZKKSIFKZKLP-UHFFFAOYSA-N 333.460 4.904 0 1 EJAF COc1ccc2c(c1)[C@@H](c1ccc(OC(C)C)cc1)N(C(C)C)CC2 962093956 UNWZBDLIWYDJNA-JOCHJYFZSA-N 339.479 4.838 0 1 EJAF Cc1cc2c(nc1[C@H](O)c1ccc(C(F)(F)F)cc1)CCCCC2 13602779 LEHKFBBDYVDVSR-GOSISDBHSA-N 335.369 4.759 0 1 EJAF COc1ccc2c(c1)C[C@H](CN1CCC(Cc3ccccc3)CC1)CC2 13607251 UHUACPOSAQLXOC-OAQYLSRUSA-N 349.518 4.755 0 1 EJAF O=C(NCc1ccccc1C(F)(F)F)Nc1cccc2cnccc12 13608725 BGBVTLXNWUSXRX-UHFFFAOYSA-N 345.324 4.575 0 1 EJAF CN(CCc1ccc2ccccc2c1)[C@H]1CCCC[C@H]1N1CCCC1 26837985 LYOGXCPLWITLMQ-XZOQPEGZSA-N 336.523 4.721 0 1 EJAF Clc1ccc(Cl)c(O[C@@H](c2cccnc2)C2CCNCC2)c1 43070847 MNXBENJELVJIHN-QGZVFWFLSA-N 337.250 4.508 0 1 EJAF O[C@](Cn1ccnc1)(c1ccc(Cl)cc1Cl)C1CCCCC1 45186890 HUASJMWQBWMHGL-KRWDZBQOSA-N 339.266 4.658 0 1 EJAF CCOc1ccc2c3cc[n+](Cc4ccccc4)c(C)c3n(CC)c2c1 49808129 WMWCBHNQHOUOCJ-UHFFFAOYSA-N 345.466 4.857 0 1 EJAF CCc1ccc(-c2cc(N[C@H](C)c3cccc(OC)c3)ncn2)cc1 82162326 OFTMWXCLYWMWST-OAHLLOKOSA-N 333.435 4.888 0 1 EJAF CC12CCCc3cc(C(=O)Nc4ccc(C(=O)O)cc4)cc(c31)CCC2 96907589 UBKYDSBMXVHNDZ-UHFFFAOYSA-N 349.430 4.567 0 1 EJAF Cc1ccc2[nH]c(CSc3nnc(-c4ccccc4)s3)nc2c1 103185480 LOJFQDWEYQJOQB-UHFFFAOYSA-N 338.461 4.682 0 1 EJAF CN[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]24C=N[C@@H](C)[C@H]2CC[C@@H]34)C1 118921504 CHMBCKMSXBNZSX-QLPKIABKSA-N 326.528 4.606 0 1 EJAF Fc1cc2nc(-c3cnccc3C(F)(F)F)n(C3CC3)c2cc1F 473132676 TTYLZHVHCUGXAQ-UHFFFAOYSA-N 339.267 4.730 0 1 EJAF Cc1csc(SCc2ccc(-c3nc4ccncc4[nH]3)cc2)n1 587021651 OQYFVXXZXIAUPV-UHFFFAOYSA-N 338.461 4.682 0 1 EJAF Fc1cc2[nH]c(-c3cccc(C(F)(F)F)c3)nc2cc1-n1cccn1 587112320 IAEAZRFSPCGLNQ-UHFFFAOYSA-N 346.287 4.574 0 1 EJAF Cc1c(F)cc(-c2nc3ccc(F)c(Br)c3[nH]2)cc1F 587132313 ACOZOFACFHOHPW-UHFFFAOYSA-N 341.130 4.718 0 1 EJAF C[C@H](Oc1ccc(F)cc1)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587168313 FOULLXGMXYHUPT-QMMMGPOBSA-N 342.267 5.000 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@@H]1Cc1ccccc1)O2 587406100 FTMBCBHGOUUOPP-VGSWGCGISA-N 335.447 4.714 0 1 EJAF CCC[C@@]1(c2ccc(Cl)s2)CC(=O)c2cc(C)cc(N)c2O1 587412281 YHYMORSWLKAPCU-KRWDZBQOSA-N 335.856 4.953 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1sc(C(C)(C)C)nc1C)O2 587415251 YVPAMJBTJZMBQW-LJQANCHMSA-N 344.480 4.520 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccc(F)cc2C[C@H]1C 587469559 APZABBNRMKERPA-GTJPDFRWSA-N 340.394 4.537 0 1 EJAF Cc1ccc(OCc2nc3ccc(Br)c(C)c3[nH]2)cc1 587565388 FRQNDASZFZRIIO-UHFFFAOYSA-N 331.213 4.521 0 1 EJAF CCCC[C@]1(C(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602765 YRMVOAZJTJFMTR-GHTZIAJQSA-N 340.419 4.939 0 1 EJAF Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)Nc1ccc(F)cc1F 587629521 UCBQWEPFCNZPMW-UHFFFAOYSA-N 338.716 4.799 0 1 EJAF O=C(c1ccncc1)c1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12 587629555 BIJYTWJRNXIQLQ-UHFFFAOYSA-N 342.679 4.605 0 1 EJAF Cc1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587822090 ZWTSUXMLLCWDQE-APPDUMDISA-N 334.232 4.520 0 1 EJAF COc1cc2c(cc1OC)[C@H](C1=C(C)C=CCC1(C)C)N(C)[C@@H](C)C2 962570828 NVQKQKDYQXZIEB-YCRPNKLZSA-N 341.495 4.924 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@]12C=C(C)N(C)c1ccc(N)cc12 963259647 SFCOTNRUFGKJJY-HJPURHCSSA-N 347.506 4.523 0 1 EJAF CCN(C(=O)C1CC1)c1cncc(-c2cc(-c3cccnc3)cs2)c1 1857766106 NVLRWPPBZCJUKO-UHFFFAOYSA-N 349.459 4.635 0 1 EJAF CCC(C)=CC(=O)O[C@@H]1CC[C@](C)(O)[C@@H]2CC(C(C)C)=CC[C@]12C 2356465250 LMHRWOCMLHBWKW-QCFAMHMHSA-N 334.500 4.798 0 1 EJAF CC[C@H](O)[C@@H](C)CCCC=CC[C@@H](O)C(C)=Cc1csc(C)n1 2356665227 YOYVHKGMPQHDRT-ZOCIIQOWSA-N 337.529 4.739 0 1 EJAF CC(C)OC(=O)c1cc(NC(=S)c2ccccc2)ccc1Cl 13474513 OFACSEGHKGHBNB-UHFFFAOYSA-N 333.840 4.693 0 1 EJAF Cc1nc(N2CCCCC2)c2[nH]c(-c3cccc(Cl)c3)cc2n1 13834952 USJQJNSJQVRFME-UHFFFAOYSA-N 326.831 4.577 0 1 EJAF CSCC[C@]12CCC(=O)C=C1CC[C@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12 14947017 JKOMPAPOBLVXKS-SQBLYHGDSA-N 344.520 4.741 0 1 EJAF CCN1CCN(c2nc(-c3ccccc3C)cc3cc(C)ccc23)CC1 27518592 FSICCRCKCIHSHX-UHFFFAOYSA-N 345.490 4.661 0 1 EJAF Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1Cc1ccco1 28639392 MYOARGOPGRMCMI-UHFFFAOYSA-N 348.229 4.696 0 1 EJAF CC(=O)C[C@@H](c1ccccc1)c1c(Cl)c2ccccc2oc1=O 28818578 VJFZSKKOEMJEIV-HNNXBMFYSA-N 326.779 4.557 0 1 EJAF CCOC(=O)COc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1 40380013 UFIOQJIDPVEZQE-UHFFFAOYSA-N 347.370 4.590 0 1 EJAF Cc1cccc(-c2noc(C)c2C(=O)N(C)c2ccc(Cl)cc2)c1 45388504 CMZOSTDYAYSSQZ-UHFFFAOYSA-N 340.810 4.888 0 1 EJAF Cc1ccc(-c2cc([C@@H](C)C(=O)O)ccc2C[C@H]2CCCC2=O)cc1 72105552 KCOVMSMXCYELEV-DNVCBOLYSA-N 336.431 4.762 0 1 EJAF c1cnc2nc(Oc3ccc(CCN4CCCCC4)cc3)sc2c1 95562694 GCTOKCRXXUDFIY-UHFFFAOYSA-N 339.464 4.512 0 1 EJAF CN(C)C(=O)c1ccc2c(c1)[C@H]1[C@H]([C@H]3CC[C@@H]1C3)[C@@H](c1ccccc1)N2 169299194 PNIQDALMXTWOSU-SARIIGPNSA-N 346.474 4.685 0 1 EJAF CC[C@H](C)n1cc(Cl)c(-c2nc3c(cnc4ccccc43)[nH]2)n1 587078721 AGALEVITVQOQQU-JTQLQIEISA-N 325.803 4.599 0 1 EJAF COc1c(Cl)cccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587500227 ZEVKZAWTVSOBGD-GOSISDBHSA-N 342.822 4.934 0 1 EJAF Cc1ccccc1-c1[nH]c2cc(Cl)c(F)cc2c1N1CCOCC1 587632537 YZWDGRQCNFCHPX-UHFFFAOYSA-N 344.817 4.772 0 1 EJAF Cc1cc(C)c2cc(-c3cn4nc(Br)sc4n3)oc2c1 653667539 BBEBIDKBGSJFKH-UHFFFAOYSA-N 348.225 4.583 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2ccc3ccccc3n2)N1 962949425 MEILEYDDMKPMSF-WAIKUNEKSA-N 341.458 4.904 0 1 EJAF CCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 1772584711 HABFUPBJMSIHGS-YVWKXTFCSA-N 348.527 4.877 0 1 EJAF CN[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356589462 ZBGNYXYMSKSPSB-DPZUCKTFSA-N 333.560 4.614 0 1 EJAF CC(=O)Oc1cc(C)ccc1[C@@]1(C)CCC(=CBr)[C@H]1C 2356787186 BGQOFGJMINHOHF-PXAZEXFGSA-N 337.257 4.887 0 1 EJAF Cc1ccc(C)c(C(=O)O[C@@H](CCN(C)C)c2ccc(Cl)cc2)c1 13684940 ZXXBEWROHLLHGB-IBGZPJMESA-N 345.870 4.807 0 1 EJAF COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1CC=C(C)C 15115139 NSNSODUFDTYUCD-UHFFFAOYSA-N 336.387 4.683 0 1 EJAF biogenic CCn1c(=O)c(-c2ccc(F)cc2)c(-c2ccncc2)c2ccccc21 29039925 UTJITVXBLPHLMA-UHFFFAOYSA-N 344.389 4.890 0 1 EJAF COc1c(C)cnc(CC[C@]2(C)Nc3cc(C)ccc3S2)c1C 29556554 NTWDJLUAGVFGMF-LJQANCHMSA-N 328.481 4.882 0 1 EJAF CCCCCCOc1ccc(C(=O)CCN(C)C)c2ccccc12 43064139 AJJQKMKYFLVESE-UHFFFAOYSA-N 327.468 4.933 0 1 EJAF CCCCCNc1nc(NCc2ccco2)c2cc(F)ccc2n1 66139020 ZIQVHLODGWPIDI-UHFFFAOYSA-N 328.391 4.576 0 1 EJAF C[C@H]1[C@@H]2C[C@H](C[C@H]1NCc1coc(-c3cccc(F)c3)n1)C2(C)C 72100833 FAJQZXYMOIOIHP-BAGBSZHRSA-N 328.431 4.641 0 1 EJAF Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCC[C@@]23CCN1Cc1cccs1 100895390 UWMDNLJXWAKDBP-PWRODBHTSA-N 339.504 4.712 0 1 EJAF CSCC(C)(C)c1nc2cc(Br)c(C)c(C)c2[nH]1 586968809 JORUXHRZJWKUHK-UHFFFAOYSA-N 327.291 4.583 0 1 EJAF Cc1ccc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc2c1C 587085463 UQLKENWSCVVGPV-UHFFFAOYSA-N 334.810 4.957 0 1 EJAF Fc1cccc([C@@H]2C[C@H]2c2nc3ccc(Br)cc3[nH]2)c1F 587152569 QCYOYKOORVTDKX-WDEREUQCSA-N 349.178 4.875 0 1 EJAF Cc1ccc2nc([C@@H](C(C)C)N(C)C(=O)OC(C)(C)C)[nH]c2c1C 587198304 XQKVVEGGBZWQHW-MRXNPFEDSA-N 331.460 4.744 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C1(c3ccccc3)CCCC1)O2 587404649 GPNNFARPLBGVHR-NRFANRHFSA-N 335.447 4.813 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Cl)s1)(C1CCC1)O2 587411773 VQDQXLDZCJPIOM-GOSISDBHSA-N 347.867 4.953 0 1 EJAF CCc1[nH]c2cccc(F)c2c1C(=O)c1ccc(Br)cc1 587632643 NVODXPNLCSYHSF-UHFFFAOYSA-N 346.199 4.863 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C2CCC2)(C2CC2)N1 587815168 KHFUVRIJTOMPMR-DYZYQPBXSA-N 338.264 4.528 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CCCCCC2)N1 587817080 HYUMAAMXTKLPBG-SJCJKPOMSA-N 338.264 4.838 0 1 EJAF O=C(c1cc2sccc2s1)n1nc2cc1Oc1ccc(F)cc1-2 587875697 GUYAJPQROQOKFS-UHFFFAOYSA-N 342.376 4.760 0 1 EJAF Cc1cccn2cc(Cc3nc(-c4ccc(F)c(F)c4)cs3)nc12 587922450 RCQRLMFVOKYTJF-UHFFFAOYSA-N 341.386 4.635 0 1 EJAF CC(C)(C)c1noc(-c2ccsc2)c1C(=O)NC1CCCCC1 775559 RAVWVTXABXHDGR-UHFFFAOYSA-N 332.469 4.763 0 1 EJAF O=C1C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1Cc1ccccc1 13301369 ZHMWAECVOGMYGO-CQOQZXRMSA-N 341.454 4.890 0 1 EJAF Cn1c2c(c3ccccc31)CN(C/C=C/CCc1ccccc1)CC2 13526483 TZMGYAZWNMOAIK-YCRREMRBSA-N 330.475 4.725 0 1 EJAF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCCc1ccccc1 13726150 FEIUXVBTPHDNEO-NTUVXCKYSA-N 349.518 4.939 0 1 EJAF Oc1ccc2c(CCCCN3CC=C(c4ccccc4)CC3)c[nH]c2c1 13728619 KELIDAHPKTUDBD-UHFFFAOYSA-N 346.474 4.986 0 1 EJAF CCN(CC)CCCCn1c2ccccc2c2nc3ccccc3nc21 31848149 IDEINXUQEFXAAX-UHFFFAOYSA-N 346.478 4.860 0 1 EJAF c1ccc(-c2cc(-c3ccco3)nc3c2COc2ccccc2-3)nc1 72177845 HVDIZPXSXJDLLJ-UHFFFAOYSA-N 326.355 4.963 0 1 EJAF CCCCCn1c(C(CC)CC)nc2c(NCC3CC3)ncnc21 82185723 DVSHJYWPECLYHK-UHFFFAOYSA-N 329.492 4.742 0 1 EJAF C[C@@H]1[C@@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1 101141432 FJRARMQVERMSNJ-LEOXJPRUSA-N 335.491 4.767 0 1 EJAF in-vivo Nc1cnc(-c2ccc(-c3ccccc3C(F)(F)F)cc2F)cn1 224787716 OVMNWIDJWPDKBZ-UHFFFAOYSA-N 333.288 4.551 0 1 EJAF COc1cc(/C=C\c2ccc(O)cc2O)cc(O)c1/C=C\C(C)C 238782378 OMXLSRYQOKVUAO-HCJFEJOASA-N 326.392 4.652 0 1 EJAF COc1ccc(C=O)c2cc(-c3nc4c(C)cc(Cl)cc4[nH]3)oc12 586904606 ZEIUNFPQMQPYAT-UHFFFAOYSA-N 340.766 4.759 0 1 EJAF FC(F)(F)c1cc2[nH]c(-c3ccc(-c4nccs4)cc3)nc2cn1 587023134 FQHSHDFPNXUFDC-UHFFFAOYSA-N 346.337 4.767 0 1 EJAF FC(F)(F)c1ncc2nc(-c3cccc(-c4ccsc4)c3)nc-2[nH]1 587026325 TVSCZPWMNCPMQM-UHFFFAOYSA-N 346.337 4.719 0 1 EJAF CSc1ccc2nc(Cc3nc(-c4ccsc4)oc3C)[nH]c2c1 587027131 PNFIHOZEVAFYQN-UHFFFAOYSA-N 341.461 4.901 0 1 EJAF Fc1ccc(S)cc1-c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587141823 XNQIENXZHQETKI-UHFFFAOYSA-N 330.281 4.816 0 1 EJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@@H](C)C(=O)C3)c1 587366393 LTEWOOPTIWRFPE-LBPRGKRZSA-N 343.382 4.885 0 1 EJAF Cc1[nH]c2c(C(=O)O)cccc2c1-c1ccc(Br)cc1F 587638017 SLOYBUCTPFQPAW-UHFFFAOYSA-N 348.171 4.743 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](/C=C\c2ccccc2)N1 587822110 ZZVLHICPWBIOCZ-PLAVVLRSSA-N 346.243 4.877 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(-c3ccc(OC(F)(F)F)cc3)n1)O2 587873836 JVLWWSURWXMEBP-UHFFFAOYSA-N 336.244 4.683 0 1 EJAF C[C@@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N1CC[Si](C)(C)CC1 653768387 XEDGGWQQUKEOKL-INIZCTEOSA-N 331.576 4.713 0 1 EJAF Cc1nc2cc(Br)c(N)c(Cl)c2nc1-c1ccccc1 1857572857 ZTLPGNOSOHLAPD-UHFFFAOYSA-N 348.631 4.603 0 1 EJAF CCNc1ccc2c(Nc3cccc(Br)c3)ncnc2c1 3815190 GXYLLTHBINHTRN-UHFFFAOYSA-N 343.228 4.568 0 1 EJAF c1ccc(-c2cnc(Nc3ccc(CN4CCCC4)cn3)s2)cc1 13586288 CRATWJDHVNOZDE-UHFFFAOYSA-N 336.464 4.545 0 1 EJAF Cc1noc(C)c1-c1ccc2ncnc(NCc3ccc(F)cc3)c2c1 13828557 CYQCXVFWSOTCAG-UHFFFAOYSA-N 348.381 4.653 0 1 EJAF CCOC(=O)c1ccc(NCCCCCCCCCCCO)cc1 29216033 NWQJZDIMCUYKSP-UHFFFAOYSA-N 335.488 4.778 0 1 EJAF CC(C)c1cccc(CC[C@]2(C3CCCC3)CC(=O)CC(=O)O2)c1 36350464 PBCKOBZTPBNOBL-OAQYLSRUSA-N 328.452 4.578 0 1 EJAF Cc1cnc(-c2cnc(N(C)CC(C)C)nc2-c2ccccc2C)o1 82177285 BXHFASKLTJPBQQ-UHFFFAOYSA-N 336.439 4.508 0 1 EJAF Clc1ccc(Oc2cncc(C3=C[C@H]4CNC[C@H](C3)C4)c2)cc1 101576365 GKNSLBAHDKWDHQ-KBPBESRZSA-N 326.827 4.540 0 1 EJAF Oc1cccc([C@@]23CC[C@@H](C2)N(CCc2cccc(Cl)c2)CC3)c1 169314227 PRBGTKGBELJOPA-PZJWPPBQSA-N 341.882 4.784 0 1 EJAF C[C@@H](Sc1ncccn1)c1nc2cc(Cl)cc(Cl)c2[nH]1 586960485 CIBZUTCIGLNTTG-SSDOTTSWSA-N 325.224 4.513 0 1 EJAF CCOC[C@@H]1CCc2c1nc1cccc3c1c2-c1ccccc1C3=O 587106274 KPRGRWDZKJFFPE-ZDUSSCGKSA-N 329.399 4.513 0 1 EJAF CSc1ccc2nc(-c3cc(F)cc(Br)c3)[nH]c2c1 587161507 SYJGYJBAGOGJHN-UHFFFAOYSA-N 337.217 4.853 0 1 EJAF CC(C)NC(=O)Nc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587213981 UQQMOGBUCWUGEC-UHFFFAOYSA-N 331.419 4.530 0 1 EJAF Cc1cc(Cl)cc2nc(-c3ccc(NC(=O)C(C)(C)C)nc3)[nH]c12 587247177 IYEKBQTXCBZTJD-UHFFFAOYSA-N 342.830 4.571 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccc(Cl)c1F)(C(C)C)O2 587386729 WPRKLOLJANOTIY-IBGZPJMESA-N 347.817 4.886 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cn(C)c3ccc(C)cc13)CC2=O 587475735 OKIGBTQSHVTMMS-OAQYLSRUSA-N 349.430 4.851 0 1 EJAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3c(C(C)(C)C)cccc3[nH]2)cc1 587787053 UJYTYMNPXVFRTK-CVEARBPZSA-N 348.446 4.804 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2cc(OC)ccc2F)N1 962945684 JRNPMGSJFUKDTH-LRTDBIEQSA-N 338.426 4.503 0 1 EJAF CCC(C(=O)Nc1cccc(Cl)c1)(C(F)(F)F)C(F)(F)F 3124619 YKSYDEPNEMPBAA-UHFFFAOYSA-N 333.659 4.800 0 1 EJAF biogenic Cc1ccc([C@@H]2Nc3c(C(=O)O)cccc3[C@H]3[C@H]4CC[C@H](C4)[C@H]32)cc1 6627487 KLQWPEILMZRYCO-VNEALKQTSA-N 333.431 4.990 0 1 EJAF COc1cc2c(cc1OCc1ccccc1)CCN=C2c1ccccc1 27558676 OUOPVGRZXKJPEB-UHFFFAOYSA-N 343.426 4.668 0 1 EJAF Clc1ccc([C@H]2NCc3c(Cl)cccc3-n3cccc32)cc1 28464429 ZJRMVKOXIGCYDQ-GOSISDBHSA-N 329.230 4.977 0 1 EJAF COc1cccc([C@@]23CCCN(CCc4ccccc4)[C@@H](CC2)C3)c1 29247531 IFOCHSMKAYVGBL-GMAHTHKFSA-N 335.491 4.824 0 1 EJAF CC(C)c1ccc(CC[C@@]2(C3CCCC3)CC(=O)CC(=O)O2)cc1 35013127 KGJJXYKXFVQFOX-NRFANRHFSA-N 328.452 4.578 0 1 EJAF CSc1ccc(C2=C(c3ccccc3)C(=O)N3CCC[C@H]3C2)cc1 40936967 WCOJWIBHNOBFQF-KRWDZBQOSA-N 335.472 4.714 0 1 EJAF CC(C)c1cccc(Nc2nnc([C@H](O)c3cccs3)s2)c1 82083003 FAADDTCHACJRNF-CQSZACIVSA-N 331.466 4.548 0 1 EJAF Cn1cc(C(=O)N2CCC[C@@H]3c4ccccc4CC[C@@H]32)c2ccccc21 96169327 BKTZGVWAEIGTTL-GCJKJVERSA-N 344.458 4.513 0 1 EJAF Clc1ccc(CSc2nnc(-c3nc4ccccc4[nH]3)o2)cc1 98085359 RWTIDNWELQWWSF-UHFFFAOYSA-N 342.811 4.559 0 1 EJAF CC(=O)OC[C@]1(O)CC[C@@]23C[C@H]1C[C@@H]2CC[C@H]1C(C)(C)CCC[C@@]13C 103133491 DDKAEQWOGQNVRK-JPKYEYPISA-N 348.527 4.713 0 1 EJAF Cn1s/c(=N/c2ccc(Cl)cc2)nc1SCc1ccccc1 103179841 CZWNDWIUTBEGGC-OBGWFSINSA-N 347.896 4.660 0 1 EJAF CC1(C)[C@H]2C[C@H]1CC[C@H]2CNc1cc(Oc2ccc(F)cc2)ncn1 104930552 KGMHFRJFDYUMBQ-VBQJREDUSA-N 341.430 4.892 0 1 EJAF O=C(Nc1ccc([C@@H]2CCCNC2)cc1)c1ccc(Cl)cc1Cl 117723370 GNGDWVOUIXYLKP-CYBMUJFWSA-N 349.261 4.713 0 1 EJAF Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(N)c2)c1 145436829 CXFREOQGFTUQQF-UHFFFAOYSA-N 344.340 4.797 0 1 EJAF O=C(Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1)c1ccccc1 164838813 CJWNXAIQLCJIJT-UHFFFAOYSA-N 331.350 4.621 0 1 EJAF O[C@H](/C=C/c1ccccc1)CN(Cc1ccccc1)Cc1ccccc1 215448270 NIRRKVRFGCIZQM-GQRCBVMOSA-N 343.470 4.763 0 1 EJAF Cc1cnc(Cl)c2[nH]c(-c3cccc(-c4ccc(O)cc4)c3)nc12 586899122 UJAYZHVNIUYWSF-UHFFFAOYSA-N 335.794 4.959 0 1 EJAF Cc1cccc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c12 587018180 YBWMBGHOBDCSIK-UHFFFAOYSA-N 333.416 4.597 0 1 EJAF COC(=O)c1cccc2nc(-c3cccc(-c4ccsc4)c3)[nH]c12 587027061 NZVJZNPSJYDWBH-UHFFFAOYSA-N 334.400 4.745 0 1 EJAF CC(C)(C)c1ccc2nc(C[C@H](N)c3ccccc3Cl)[nH]c2c1 587057196 OGWRHMCBIDTADD-HNNXBMFYSA-N 327.859 4.756 0 1 EJAF Clc1ccc(-c2cnccc2-c2nc3cnc(Cl)cc3[nH]2)cc1 587074156 RKUJONSYNVUMKY-UHFFFAOYSA-N 341.201 4.994 0 1 EJAF COc1ccc2[nH]c(-c3ccc(-c4ccccc4)c(Cl)n3)nc2c1 587083789 LUGZLAZBSRADDU-UHFFFAOYSA-N 335.794 4.954 0 1 EJAF Cn1cc(Cl)c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)n1 587103020 ADEWZUYFJVOKQX-UHFFFAOYSA-N 345.789 4.500 0 1 EJAF Fc1cc(Br)c(Cl)cc1-c1nc2ccccc2[nH]1 587137809 MKPRXLPLMNQLAE-UHFFFAOYSA-N 325.568 4.785 0 1 EJAF Cc1cc(Br)c(-c2nc3cc(F)cc(F)c3[nH]2)cc1F 587137952 UGCUGFDHMQTSBZ-UHFFFAOYSA-N 341.130 4.718 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CCC)(Cc1ccco1)CC2=O 587480965 LQMDHESHZNUVDK-HXUWFJFHSA-N 328.408 4.685 0 1 EJAF Cc1cc(Cl)cc2c(CCC(=O)O)c(-c3ccc(F)cc3)[nH]c12 587624732 PVKOGHHORWPOOR-UHFFFAOYSA-N 331.774 4.953 0 1 EJAF CCc1c(-c2ccc(Br)cc2)[nH]c2c(C(=O)O)cccc12 587637578 CXTSEEXFQLLHPU-UHFFFAOYSA-N 344.208 4.858 0 1 EJAF Clc1cnc2[nH]c([C@@H](Cc3ccccc3)c3ccccc3)nc2c1 587954996 DVMDAWRONPZFMW-KRWDZBQOSA-N 333.822 4.986 0 1 EJAF C[C@@H]1C(=O)CC[C@H]1Cc1nc2ccc(Sc3ccccc3)cc2[nH]1 587963755 SETBSRFKPMZBFG-KBPBESRZSA-N 336.460 4.872 0 1 EJAF CCOc1c(Cl)cccc1[C@H]1c2ccc(F)cc2C[C@H]2CCCN21 963112865 XPXBZXUQZIOXGE-DNVCBOLYSA-N 345.845 4.988 0 1 EJAF O=c1nc(-c2ccc(Oc3ccc(F)cc3)cc2)[nH]c2ccccc12 1857616012 AOOODPUMOPVLKN-UHFFFAOYSA-N 332.334 4.522 0 1 EJAF S=C(Nc1ccccc1Cl)N1CCCC(c2ccccc2)=N1 104337 IDHGEPCDBZJWTM-UHFFFAOYSA-N 329.856 4.537 0 3 EJAF CN1C(=O)[C@@](C)([C@H](Nc2ccccc2)c2ccccc2)c2ccccc21 206048940 GDZSPOZVOUDLLL-FYYLOGMGSA-N 342.442 4.774 0 3 EJAF COc1c(C(C)C)cc2c3c1OC(=O)[C@H]1CCC(C)(C)[C@H](CC2)[C@@H]31 13302794 NRKDGGOZWKDHMW-LXZKKBNFSA-N 328.452 4.820 0 1 EJAF in-man COc1ccc(C[C@H]2OC3(CCCCC3)C[C@@H]3CCCCN32)cc1 17175706 FWJSXPCRIJBROV-AZUAARDMSA-N 329.484 4.542 0 1 EJAF O[C@@](c1ccc(F)cc1)(c1cccnc1)c1ccc(Cl)cc1Cl 27428308 GDYDVEMSIINILR-SFHVURJKSA-N 348.204 4.812 0 1 EJAF Clc1ccc(-c2nc(CN[C@@H]3C[C@H]4CC[C@@H]3C4)co2)c(Cl)c1 72185072 XCKKTSDUNPCBLA-LYOVBCGYSA-N 337.250 4.927 0 1 EJAF c1ccc(CSc2cc3c(OC4CCNCC4)cccc3o2)cc1 95557381 ZSLICCJQKVWZAH-UHFFFAOYSA-N 339.460 4.856 0 1 EJAF Nc1nc2cc3ccccc3c-2c(Nc2ccc(F)c(Cl)c2)[nH]1 169727970 LUEXTMBFUVZMQU-UHFFFAOYSA-N 326.762 4.786 0 1 EJAF CCCCCn1c(-c2ccccc2)c2c(=O)[nH]nc-2c2ccccc21 299863897 QCTSQCFRTLMKRV-UHFFFAOYSA-N 331.419 4.687 0 1 EJAF Clc1cc(Br)cc2nc(-c3occ4c3CCC4)[nH]c12 586904966 FBDFKXUHIFVTTA-UHFFFAOYSA-N 337.604 4.728 0 1 EJAF C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2ccnc(Cl)c2[nH]1 587071028 ZRQYWOWSJQYRQW-SECBINFHSA-N 334.206 4.641 0 1 EJAF C[C@H](Oc1ccc(F)c(F)c1)c1nc2cc(Cl)nc(Cl)c2[nH]1 587150238 LPRDYEYJHHCLKS-LURJTMIESA-N 344.148 4.683 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@@H]1c1ccccc1Cl)O2 587377808 KDYJJUQZSBHUBR-FOIQADDNSA-N 341.838 4.902 0 1 EJAF COc1cc2c3c(c1)O[C@@](c1cccc(C)c1)(C(C)(C)C)[C@@H](C2)C3=O 587444557 VHJCYNGEJXBLIH-HTAPYJJXSA-N 336.431 4.693 0 1 EJAF CCC[C@@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599251 DKVUDYDSBLTAGC-DYESRHJHSA-N 340.419 4.939 0 1 EJAF CCCC[C@H](CC)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603190 NOOIGANSMDLXDR-XQAUZQBESA-N 340.419 4.939 0 1 EJAF Cc1cc(Cl)cc2c(C(=O)c3cccnc3)c(-c3cccnc3)[nH]c12 587625996 BDRQEBWYAMRWEV-UHFFFAOYSA-N 347.805 4.818 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](CCC(F)(F)F)N1 587709041 HLOZKDMHKAJVQK-OIBJUYFYSA-N 340.158 4.506 0 1 EJAF Brc1cccc([C@@H]2C=C(NOCC3CCCCC3)C2)c1 957574197 UUXLPMPBDIEYDY-OAHLLOKOSA-N 336.273 4.922 0 1 EJAF CCOC(=O)c1cc2c([nH]c3ccc(OC)cc32)c(-c2ccccc2)n1 1857541436 HKDWRZVVHSXSJP-UHFFFAOYSA-N 346.386 4.568 0 1 EJAF Cc1c(-c2ccc(-c3ccccc3)cc2)nc2ncccc2c1C(=O)O 1857642633 FNNODUXEADJMRK-UHFFFAOYSA-N 340.382 4.970 0 1 EJAF COc1ccc([C@@H]2c3ccc(OC)cc3O[C@@H]2c2ccccc2)cc1 1857750135 RXJWTCAOQRRNIR-FGZHOGPDSA-N 332.399 4.969 0 1 EJAF O=P(O)(O)[C@H](Nc1cccc(-c2ccccc2)c1)c1ccccc1 1857770896 OAICHXGQZLTXBH-IBGZPJMESA-N 339.331 4.642 0 1 EJAF COC(=O)C[C@H](C)CC[C@@]1(C)[C@@H]2CCC[C@@](C)(O)[C@]2(C)CC[C@H]1C 2356389193 LJMQWGYVDFTKNG-VRNFHHEUSA-N 338.532 4.959 0 1 EJAF CCCCC=CC=CCOc1cc2cc(C)c(=O)oc2cc1OC 2356627326 FKPNWDUQDXELLY-UHFFFAOYSA-N 328.408 4.791 0 1 EJAF COc1cc(O)c2c(c1CC=C(C)C)O[C@@H](c1ccccc1)CC2=O 5158943 NISHDQWTPMJBJI-GOSISDBHSA-N 338.403 4.616 0 1 EJAF biogenic COc1cc(-c2cc3c(=O)[nH]c(C)nc3cc2C(C)C)ccc1Cl 13679432 URNSHXGYROWQHW-UHFFFAOYSA-N 342.826 4.684 0 1 EJAF C[C@@H](NC(=O)Nc1cccc2[nH]ncc12)c1ccc2ccccc2c1 14973772 ZMOPUGNHDAYKSY-CYBMUJFWSA-N 330.391 4.599 0 1 EJAF CCC(CC)(C(=O)O[C@@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C)c1ccncc1 27417450 MLHLEBGVBKWUDV-XOYOTBSWSA-N 329.484 4.753 0 1 EJAF Cc1ccc(-c2cnc3occ(-c4ccc([S@](C)=O)cc4)c3c2)o1 45320859 BAXUSOFHDHFTKV-XMMPIXPASA-N 337.400 4.801 0 1 EJAF O[C@@]1(c2ccccn2)C=Cc2cccc3ccc(-c4ccccn4)c1c23 49807876 IATPYCGIQSQCHE-HSZRJFAPSA-N 336.394 4.560 0 1 EJAF Cn1cc([C@H](Nc2ccccn2)c2ccc(F)cc2)c2ccccc21 95560352 SUGQRNVNKZERMK-OAQYLSRUSA-N 331.394 4.914 0 1 EJAF COc1cc(NC(=O)c2cc(Cl)ccc2O)c(Cl)cc1Cl 95595527 GYRWDPKVVDBXBH-UHFFFAOYSA-N 346.597 4.613 0 1 EJAF Cc1cc(F)c(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144372589 JFFWVBFNWDTRIH-UHFFFAOYSA-N 338.357 4.837 0 1 EJAF COC(C)(C)/C1=C\C=C(\C)CC[C@@H]2O[C@@]2(C)CC/C=C(\C(=O)O)CC1 195403432 BNCFPAONXILOEN-QWJFXUHXSA-N 348.483 4.807 0 1 EJAF O=N/C=C1/C=CC=CN1Cc1ccc(CN2C=CC=C/C2=C\N=O)cc1 209547400 RCHQMJPBCDVDHH-LRVMPXQBSA-N 346.390 4.673 0 1 EJAF COc1cc2nc(C)c(-c3ccc(F)cc3F)c(O)c2cc1Cl 299822873 PGJQNNVPMJGULP-UHFFFAOYSA-N 335.737 4.856 0 1 EJAF Fc1cc2nc(-c3cc(-c4cccc(Cl)c4)[nH]n3)[nH]c2cc1F 587068331 QVSYALCZGYZNTL-UHFFFAOYSA-N 330.725 4.552 0 1 EJAF Cc1ccc2c3c(cc(C(=O)CC(C)C)nc13)-c1ccccc1C2=O 587099692 SKPXCLXOZQYRPH-UHFFFAOYSA-N 329.399 4.983 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](Cc1ccccc1Cl)CC2=O 587462151 MZUUMKSJNMQPQI-ZDUSSCGKSA-N 330.811 4.575 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(OCC)c1)CC2=O 587480107 NERMUURBYXQPJU-OAQYLSRUSA-N 340.419 4.624 0 1 EJAF O=C1C[C@@H](c2cc(O)cc(Cl)c2)Oc2c1ccc1c2CCCC1 587499949 KJQWQFYVBROCSF-SFHVURJKSA-N 328.795 4.631 0 1 EJAF O=C1C[C@]2(CCc3c(F)ccc(F)c32)Oc2c1ccc1c2CCCC1 587507554 NIBPOZVTNUPQRW-NRFANRHFSA-N 340.369 4.651 0 1 EJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2cc(C)c(Cl)cc2[nH]1 587931007 QQJAQHWJDAWIBS-DJJJIMSYSA-N 326.827 4.979 0 1 EJAF FC(F)(F)c1nc(-c2ccccc2)nc2c1CCc1ccccc1-2 1772651350 CJMQXKLZAZJWIC-UHFFFAOYSA-N 326.321 4.928 0 1 EJAF COc1cc([C@H](O)c2nc(-c3ccc(C)c(C)c3)cs2)ccc1F 61928049 HZYFMCWTIJYPMO-SFHVURJKSA-N 343.423 4.656 0 3 EJAF COc1cc2c(cc1C(C)C)CC[C@@H]1C(C)(C)CCC[C@]21C(=O)O 13302398 JIBLKUQZATYEIK-NQIIRXRSSA-N 330.468 4.914 0 1 EJAF biogenic,in-vitro N=C(NCc1cccc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1 13487857 STWLDQPTELSTDF-UHFFFAOYSA-N 346.274 4.839 0 1 EJAF CCC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccc(Cl)cc1 40915017 IBZYFHWJPZXRNF-GOSISDBHSA-N 326.827 4.736 0 1 EJAF CC[C@H](C1CC1)n1cc(Cl)nc(Nc2c(C)cc(C)cc2C)c1=O 43078766 GLUAGXWOZAAPFZ-OAHLLOKOSA-N 345.874 4.927 0 1 EJAF Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(O)cc4)cc3)[nH]c2c1 144711124 OYORHXPDRAXPRI-UHFFFAOYSA-N 344.370 4.609 0 1 EJAF C/C=C(/C)C(=O)O[C@@H]1c2c(C)coc2[C@@H](O)C2=CCC[C@H](C)[C@]21C 238778015 RUTBRDYVITUIHO-AOATVDPESA-N 330.424 4.548 0 1 EJAF Cc1ccc2c(ccc3nc(Cc4csc(-c5ccco5)n4)[nH]c32)n1 587017103 HYVULMWYLBQKGN-UHFFFAOYSA-N 346.415 4.727 0 1 EJAF Cc1cc(Br)c2nc(-c3cc4c(s3)CCC4)[nH]c2c1 587034696 YFOSLAXAKPNIGJ-UHFFFAOYSA-N 333.254 4.851 0 1 EJAF Oc1nc2cc3nc(/C=C\c4cccc(Cl)c4Cl)[nH]c3cc2[nH]1 587053339 CTEHGZLVYSRQGN-PLNGDYQASA-N 345.189 4.622 0 1 EJAF O=C1c2ccccc2-c2cc(-c3coc(C4CC4)n3)nc3cccc1c23 587105712 FPVXIYNGANATJP-UHFFFAOYSA-N 338.366 4.979 0 1 EJAF Fc1cccc([C@H]2C[C@H]2c2nc3cccc(OC(F)(F)F)c3[nH]2)c1 587160426 CGKUEABBINJLCC-VXGBXAGGSA-N 336.288 4.872 0 1 EJAF COCCOCCCc1ccccc1-c1cc2c3c(cccc3n1)CC2 587211619 IBEWAIBHIYNCTF-UHFFFAOYSA-N 347.458 4.596 0 1 EJAF CCCC[C@@H](O)[C@]1(CCCC)CC(=O)c2ccc(O)c(CCC)c2O1 587491445 WCARWYNXGYORTD-CTNGQTDRSA-N 348.483 4.790 0 1 EJAF CC(C)COc1cccc(OCc2nc3cccc(Cl)c3[nH]2)c1 587565761 JWCWJWSVZNXTAL-UHFFFAOYSA-N 330.815 4.830 0 1 EJAF CCCC/C=C\[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587817424 BVZOJCOEUSZNSF-SSLBQGRJSA-N 326.253 4.910 0 1 EJAF C[C@H]1CCCC[C@@H]1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587823987 SUMXFUMWCXUSBU-QTFJUKGGSA-N 340.280 4.990 0 1 EJAF CC(=O)[C@@H](C(C)(C)C)[C@]1(C)NCCc2c(Cl)cc(Cl)cc21 963110483 PVVYYKDVHHCMPE-DOTOQJQBSA-N 328.283 4.606 0 1 EJAF Cc1ccccc1[C@H](C)Nc1ccc2c(c1)N(C1CC1)[C@H](C)C(=O)N2C 1857634864 ZYEQMPOEUJJIFX-JKSUJKDBSA-N 349.478 4.502 0 1 EJAF C[C@]1(O)C[C@@]23CC[C@H]1C[C@]2(C)[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1CC3 2356725025 GWYVTGCQCDQIFZ-BJJJACNASA-N 334.500 4.625 0 1 EJAF C[C@@](O)(c1cccc(F)c1)c1nc(-c2ccc(Cl)cc2)cs1 61895989 HYMXAOMBIBLAMZ-QGZVFWFLSA-N 333.815 4.858 0 3 EJAF CC(C)OC(=S)Nc1ccc(Cl)c(C(=O)OC2CCCC2)c1 21050 BZIYPXOFOCURNX-UHFFFAOYSA-N 341.860 4.561 0 1 EJAF CCCCCC(=O)Oc1cccc([C@@]23CCC[C@@H](C2)N(C)[C@@H]3C)c1 2002470 XMAMABWRIRPZBN-MMOPVJDHSA-N 329.484 4.687 0 1 EJAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]23CCCC(=O)[C@H]2CC[C@@H]13 13558971 FJELTNBUNVQQOW-VKPUDHEJSA-N 330.512 4.739 0 1 EJAF CNCc1cc(OC)c(OC)cc1Oc1ccc(Cl)c(Cl)c1 34280662 XNKUKCFVELTTTO-UHFFFAOYSA-N 342.222 4.522 0 1 EJAF O=C(NC1CC1)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1 34280834 MKEABIJFHUEATP-UHFFFAOYSA-N 344.823 4.634 0 1 EJAF COc1ccnc(Nc2ccc(Cl)c(Oc3ccccc3)c2)n1 35010632 KVZRMGMFFKQAKD-UHFFFAOYSA-N 327.771 4.675 0 1 EJAF Cc1cc(-n2cccc2)cn2c(CSCCc3ccccc3)cnc12 40939425 HBOYTYYRAYPUQJ-UHFFFAOYSA-N 347.487 4.909 0 1 EJAF CCCCCCOc1ccc(C(=O)CCN(C)C)cc1C(F)(F)F 43075149 RFHNKJKKJCIJIA-UHFFFAOYSA-N 345.405 4.799 0 1 EJAF O=C(O)[C@H](Cc1ccccc1)Oc1ccc(/C=C\c2ccccc2)cc1 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341.201 4.994 0 1 EJAF C[C@@H](c1nc2ccc(SC(F)(F)F)cc2[nH]1)n1cc(Cl)cn1 587079817 OMVUJBHTDBROSN-ZETCQYMHSA-N 346.765 4.634 0 1 EJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)n1 587080899 VCRWJYZOWYAQRC-RXMQYKEDSA-N 346.715 4.607 0 1 EJAF CCCOc1ccc(CC)cc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587399527 KNNDQLNWTNEWMA-FQEVSTJZSA-N 339.435 4.635 0 1 EJAF CCOc1ccc(OCC)c(-c2nc3cc(OC)c(Cl)cc3[nH]2)c1 587778998 VZOQWMBGSRAYJD-UHFFFAOYSA-N 346.814 4.689 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(C)(C)C)N1 587813962 RHQSKDQTMQJQID-HWPZZCPQSA-N 328.269 4.774 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC2(C)CC2)N1 587815117 YPBLJAKGIXXTGH-MGPLVRAMSA-N 326.253 4.528 0 1 EJAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CCC(C)C 587862719 WQLKNKHVWWZUHP-UHFFFAOYSA-N 340.345 4.654 0 1 EJAF COc1ccc2c(c1)C[C@H](c1nc3cc(Cl)c(F)c(F)c3[nH]1)CC2 587937015 FVBKGCAWAVGGGN-SNVBAGLBSA-N 348.780 4.776 0 1 EJAF CN1CCc2c(Br)cccc2[C@]12CCCc1sccc12 963279909 KYURLIIXBAGIRH-KRWDZBQOSA-N 348.309 4.578 0 1 EJAF O=C1c2cccn2-c2cc3ccccc3cc2O[C@@H]1c1ccccc1 5939180 QKIVMUINKRSFES-JOCHJYFZSA-N 325.367 4.947 0 1 EJAF O=C(c1cc(-c2ccccc2)c(N2CCCC2)s1)N1CCCCC1 15732232 UAYGCGIEJAPFOB-UHFFFAOYSA-N 340.492 4.641 0 1 EJAF CNCC[C@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2ccccc21 34875800 ILKQBHSHNTVIIC-HXUWFJFHSA-N 348.490 4.586 0 1 EJAF CCN1CCC(NCc2ccc(-c3ccc(Cl)s3)cc2)CC1 45210746 SDBVUIOUUPXEQG-UHFFFAOYSA-N 334.916 4.642 0 1 EJAF CCc1cc(=O)c2ccc(Sc3cccc(Cl)n3)c(C)c2o1 84564501 NDPAPWDJIUSISK-UHFFFAOYSA-N 331.824 4.863 0 1 EJAF CC[C@H]1O[C@@H]2c3ccccc3[C@H](C)O[C@@H]2[C@H]1OCc1ccccc1F 103280200 RHTIDVCVFXTAOZ-ZKOLMHPNSA-N 342.410 4.721 0 1 EJAF O=C(/C=C/CCCC/C=C\c1ccc2c(c1)OCO2)N1CCCCC1 206702536 PKLGRWSJBLGIBF-NAKBGQTNSA-N 341.451 4.558 0 1 EJAF CC(C)(O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 238734236 UHXRYTHQMYOBFF-CSOYKPOESA-N 330.512 4.617 0 1 EJAF O=C(c1cnc(Nc2ccccc2F)s1)c1ccccc1Cl 473129692 IGNVZQCPQGZXSY-UHFFFAOYSA-N 332.787 4.910 0 1 EJAF CSc1ccc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2c1 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RSKAASWAFFYCSO-UHFFFAOYSA-N 337.272 4.779 0 1 EJAF CC[C@]1(c2ccccc2C)ON(c2ccccc2C(F)(F)F)C1=O 36387688 USNYYTLABKUUAW-QGZVFWFLSA-N 335.325 4.598 0 3 EJAF C[C@H](C(=O)O)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 299872614 NPBNRBWMDNZEBN-VWGSNQETSA-N 346.511 4.647 0 3 EJAF in-vitro Cc1cc(CCCOc2c(C)cc(-c3ccc(O)cc3)cc2C)on1 3590521 HJNJUSRQYULUFI-UHFFFAOYSA-N 337.419 4.984 0 1 EJAF O=C(Nc1ccccc1)N1N=C(c2ccccc2)[C@@H]1c1ccccc1 5846795 CBDOAMHUOZJFGI-FQEVSTJZSA-N 327.387 4.680 0 1 EJAF CC(C)/C=C1\C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1O 13681714 NOFDRMUQQIVAPE-PIEVVZFUSA-N 326.480 4.802 0 1 EJAF CC(=O)N1Cc2ccccc2CSc2ccc(C(F)(F)F)cc21 28571737 KALOTUVSRCRDLJ-UHFFFAOYSA-N 337.366 4.864 0 1 EJAF Cc1c(-c2ccc(O)cc2)n(C(=O)c2ccccc2)c2ccc(O)cc12 28767095 ITZAOLUPSQKRKO-UHFFFAOYSA-N 343.382 4.716 0 1 EJAF COc1ccc([C@H]2OC(=O)[C@@H]3C=C4C(C)(C)CCC[C@]4(C)[C@H]23)cc1 42922589 FCUVHQXDLRCLDJ-HVSHLEFESA-N 326.436 4.682 0 1 EJAF Cc1ccc2c(=O)c(CSC(=S)N(C(C)C)C(C)C)coc2c1 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KANKSKVBNGWGMJ-UHFFFAOYSA-N 342.171 4.680 0 1 EJAF Cc1ccc(-c2cnc(C3(NCc4c[nH]c5ccccc45)CC3)[nH]2)cc1 473096115 YNRKQRWGWYIIFE-UHFFFAOYSA-N 342.446 4.645 0 1 EJAF COc1ccc(-c2nc3cccc(Cl)c3[nH]2)c(C(F)(F)F)c1 587095752 UBZXTTAQFNKORP-UHFFFAOYSA-N 326.705 4.911 0 1 EJAF Cc1nc2c(C)ccc3c2c(c1[C@H]1CCOC1)-c1ccccc1C3=O 587102246 UIFIWBJJZIXFPR-AWEZNQCLSA-N 329.399 4.567 0 1 EJAF O=C1c2ccccc2-c2cc(-c3ccncc3F)nc3cccc1c23 587103342 FOJMCBKUXUIWRC-UHFFFAOYSA-N 326.330 4.647 0 1 EJAF CCN(CC)CCCc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587103711 INFKDTDWUBSKHY-UHFFFAOYSA-N 344.458 4.721 0 1 EJAF C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2cccc(C(=O)O)c2[nH]1 587113550 NCCUVAIPRYAHKK-SNVBAGLBSA-N 348.324 4.626 0 1 EJAF Cc1nc2cccc3c2c(c1Cc1ccc(Br)cc1)CC3 587208343 QKMNSUHKLVBEQA-UHFFFAOYSA-N 338.248 4.995 0 1 EJAF CC(C)(C)C(=O)Nc1cccc(-c2nc3ccc(Cl)cc3[nH]2)c1 587241709 HQAPWRZSGDPFKW-UHFFFAOYSA-N 327.815 4.868 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1nc3ccccc3s1)CC2=O 587492488 ACKMPOYNXXSSTO-INIZCTEOSA-N 339.416 4.661 0 1 EJAF COc1cccc(F)c1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587506039 NYFPGHWRLHGTMA-NRFANRHFSA-N 340.394 4.594 0 1 EJAF Cn1ccc2cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)ccc21 587514084 FKDNINILUWKEFY-NRFANRHFSA-N 331.415 4.764 0 1 EJAF CO[C@H](C)c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587522361 LKFQLXZRPHKGLT-SPLOXXLWSA-N 336.431 4.979 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(C)CCCCCCC(=O)O 963242364 PLWKEJXRNSIPSV-LAUBAEHRSA-N 331.500 4.984 0 1 EJAF CC=C1C([C@]2(C)CCCC(C)(C)C2)=CC[C@@H]2C(=O)O[C@H](OC(C)=O)[C@@H]12 2356454105 YXPFTOMEKAXZPB-WRGRXTPVSA-N 346.467 4.548 0 1 EJAF O=C(NCC1CC1)c1cccc2c(-c3ccc(F)c(F)c3)coc12 61907796 IVFFPDCIYPBNKW-UHFFFAOYSA-N 327.330 4.518 0 3 EJAF CC(C)=CCC/C(C)=C/C[C@@]12CCN(C)[C@@H]1Nc1cccc(O)c12 49109328 YXIHGJWSWBHRIE-IFLVGUDLSA-N 326.484 4.800 0 1 EJAF CCN(Cc1ccncc1)Cc1coc(-c2cccc3ccccc23)n1 72186544 KIYJODVFBQOZMM-UHFFFAOYSA-N 343.430 4.912 0 1 EJAF O=C(O)c1ccc2c(c1)nc(NCCc1ccccc1)c1ccsc12 167751949 GZHWGZWSTFXTEV-UHFFFAOYSA-N 348.427 4.802 0 1 EJAF O[C@@H](C[C@H]1CCCCN1)c1cc(C2CCCCC2)nc2ccccc12 169338235 MOFFQUCALPVKEH-VGSWGCGISA-N 338.495 4.848 0 1 EJAF O=C1CCC[C@H](c2nc3ccc(OCc4ccccc4)cc3[nH]2)CC1 586883652 CVISRCJQUNNFNH-INIZCTEOSA-N 334.419 4.759 0 1 EJAF CCN(CC)CCc1c(C)nc2cccc3c2c1-c1ccccc1C3=O 587104396 QYBWMNHETFKNKM-UHFFFAOYSA-N 344.458 4.639 0 1 EJAF Cc1cc(F)c2[nH]c(COc3cccc(OCC(C)C)c3)nc2c1 587566158 YDJAWOAJIYPOIY-UHFFFAOYSA-N 328.387 4.624 0 1 EJAF O=C(c1ccco1)c1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12 587629819 JEPAHPQGNHCTIP-UHFFFAOYSA-N 331.652 4.803 0 1 EJAF COc1cc(-c2ccccc2C(F)(F)F)nn1Cc1cccs1 587863807 JPKMNWKGWRHJCA-UHFFFAOYSA-N 338.354 4.687 0 1 EJAF Fc1cccc2c1SCC[C@@]21c2c(F)cccc2C[C@H]2CCCN21 963106834 WBBKLNXKSYZEMC-VLIAUNLRSA-N 343.442 4.725 0 1 EJAF COC(=O)[C@]12C=C[C@@H]1[C@@H]1C(=CC[C@@H](C)[C@@]1(C)CCc1ccoc1)C2 2356374671 BMUFATOYHCANSA-WLZSEIJESA-N 326.436 4.550 0 1 EJAF CN(C)C(=O)c1cc(F)ccc1Sc1cc(Cl)ccc1Cl 968690 YWWHWGKKDXFPNZ-UHFFFAOYSA-N 344.238 4.986 0 3 EJAF Cc1nc2c(-c3ccccc3)c(-c3ccc(O)cc3)nn2c(C)c1C 13585011 JLWAZEGIPXHDMW-UHFFFAOYSA-N 329.403 4.694 0 1 EJAF COc1ccc2c(c1)CC[C@@H](CN1CCC(Cc3ccccc3)CC1)C2 13607250 JLOHHEBPRUDIKQ-OAQYLSRUSA-N 349.518 4.755 0 1 EJAF COc1ccccc1CO[C@@H](CCN(C)C)c1ccc(Cl)cc1 13684574 TVQHXBXHBLKVQD-IBGZPJMESA-N 333.859 4.558 0 1 EJAF CCCN(Cc1ccccc1)c1nc(C)nc(Nc2ccc(C)cc2)n1 27437761 HWSXMSWUYSUOOJ-UHFFFAOYSA-N 347.466 4.649 0 1 EJAF CC(C)CN1C(=O)CS[C@H]1c1ccncc1-c1ccc(Cl)cc1 28819656 DTKYESXNFVBQJL-SFHVURJKSA-N 346.883 4.632 0 1 EJAF CC(C)=C[C@](O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F 28954211 SWGOMNKHXOBYKB-LBPRGKRZSA-N 339.144 4.586 0 1 EJAF Cc1ccc([C@@H]2SCCN2C(=O)OCc2ccccc2)cc1C 40812301 WPFNWSPJBCUKQG-SFHVURJKSA-N 327.449 4.688 0 1 EJAF Brc1ccc(-c2nc(CNC3CCCCCC3)co2)cc1 72184740 VCCOUBRZCCJPMA-UHFFFAOYSA-N 349.272 4.917 0 1 EJAF CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 90760260 FDCINQSOYQUNKB-SXOPZADCSA-N 332.484 4.530 0 1 EJAF O=C(O)C[C@H](CC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1 95572836 KMHIYWFWRFEIOI-AWEZNQCLSA-N 336.309 4.537 0 1 EJAF CC[C@H]1OCCC[C@@H]1c1nc2cc(Br)c(C)c(C)c2[nH]1 586914805 YDIQMXGLJSUKSE-SMDDNHRTSA-N 337.261 4.615 0 1 EJAF Cc1cc2nc(-c3c[nH]cc3-c3scnc3C)[nH]c2cc1Cl 587028335 RYDJBEVKQREHPU-UHFFFAOYSA-N 328.828 4.952 0 1 EJAF Fc1cnc(Cl)c2[nH]c(-c3ccc4cc(Cl)ncc4c3)nc12 587084610 FDGXWDCGTOOOJC-UHFFFAOYSA-N 333.153 4.619 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CCc3c(Cl)cccc31)CC2=O 587463220 TUVNUBAOPMALJL-FQEVSTJZSA-N 342.822 4.805 0 1 EJAF O=C1C[C@]2(CCc3c(F)cc(F)cc32)Oc2c1ccc1c2CCCC1 587508645 QDTYVNXJKYVYJW-NRFANRHFSA-N 340.369 4.651 0 1 EJAF c1ccc2c(c1)CC[C@@H](CN1CCC3(CCc4ccccc43)CC1)C2 653741283 YJMRQGRZSJFPFQ-LJQANCHMSA-N 331.503 4.772 0 1 EJAF CC1(C)N=C(SCc2ccccc2)N(c2ccc(Cl)cc2)N1 1772597739 ILVGKBXGBWSDMR-UHFFFAOYSA-N 331.872 4.690 0 1 EJAF O[C@@H](c1ccccc1)c1nc(-c2cccc(C(F)(F)F)c2)cs1 61896074 FQGXBGZJPZHNML-HNNXBMFYSA-N 335.350 4.911 0 3 EJAF COc1cc(O)c(Cc2ccc(O)cc2)c(/C=C/c2ccccc2)c1 14504154 NXGAFUCUPABQGK-JXMROGBWSA-N 332.399 4.868 0 1 EJAF COc1cc2ccc1Oc1cc(ccc1OC)CC[C@H](O)CCCC2 15251135 YYFQVTMYGIIENR-QGZVFWFLSA-N 342.435 4.516 0 1 EJAF biogenic Cc1ccnc2c1nc(C1CC1)n2Cc1cc(Cl)c(O)c(Cl)c1 26257518 LSCNMZACJUCEHC-UHFFFAOYSA-N 348.233 4.678 0 1 EJAF C[C@@H](NC(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1)c1ccccc1 84668853 IRQKWPLMRSKCRO-OAHLLOKOSA-N 345.398 4.573 0 1 EJAF Fc1ncc([C@H]2C[C@H]3CC[C@@H]2N3)cc1-c1ccc(C(F)(F)F)cc1 95556002 VKYSIJWKGXVHKX-FMKPAKJESA-N 336.332 4.514 0 1 EJAF COc1cc(/C=C/c2ccc3ccccc3c2)c(C(=O)O)c(OC)c1 95587122 CMWJNUOPHKBZIN-CSKARUKUSA-N 334.371 4.726 0 1 EJAF CCCCCNc1cccc(NC(=O)c2ccc(OCCC)cc2)n1 96273390 HRGWFHWZYASFAV-UHFFFAOYSA-N 341.455 4.725 0 1 EJAF CCCN(CCC)C(=O)[C@@H]1CCCc2c1c1ccccc1n2CC[18F] 102899546 PCAVTEZGSYPHGB-VFPPCTTKSA-N 343.477 4.679 0 1 EJAF Cc1ccccc1Sc1ccc(N2CCC[C@H]2CC(=O)O)cc1 116588768 GPWGBGCJRQEGFP-INIZCTEOSA-N 327.449 4.590 0 1 EJAF CSc1ccc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2c1 587077582 XEKDVRVYYAZUQY-MRXNPFEDSA-N 343.839 4.555 0 1 EJAF CC[C@H](C)n1cc(Cl)c(-c2nc3ncc(Cl)c(Cl)c3[nH]2)n1 587080647 RYHCOTBEKMQBDK-LURJTMIESA-N 344.633 4.753 0 1 EJAF COc1ccc(NC(C)(C)c2nc3ccc4c(c3[nH]2)CCCC4)cc1 587201838 XKSRHPUOLXMLOT-UHFFFAOYSA-N 335.451 4.798 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(CCC[C@@H](C(C)(C)C)CC1)[C@@H](C2)C3=O 587447241 OHRHGMRKJKJHAW-IVZHQMGZSA-N 328.452 4.808 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCCc3ccc(F)cc31)CC2=O 587470705 GVNMCSRCWMJSHR-OAQYLSRUSA-N 340.394 4.681 0 1 EJAF O=C1C[C@@H](c2cc(F)c(F)c(F)c2)Oc2c1ccc1c2CCCC1 587506055 OIHLKGFZVPHLSD-KRWDZBQOSA-N 332.321 4.689 0 1 EJAF Cc1cc(Cl)cc2c(CC(=O)O)c(-c3ccc(F)cc3F)[nH]c12 587624571 MDYBEZOTHGBBRO-UHFFFAOYSA-N 335.737 4.702 0 1 EJAF Cc1[nH]c2cccc(F)c2c1C(=O)c1ccc(Br)cc1 587632984 UOVQAALYSQLUGO-UHFFFAOYSA-N 332.172 4.609 0 1 EJAF Cc1nn(C(C)C)c(C)c1[C@@H]1NCCc2c(Cl)cc(Cl)cc21 963108434 LWAIIHJOSZIPCR-QGZVFWFLSA-N 338.282 4.623 0 1 EJAF O=C(/C=C/c1ccccc1C(F)(F)F)Nc1ccc2c(c1)CCC2 1124594823 YOVMBHIKUVJUDL-PKNBQFBNSA-N 331.337 4.846 0 1 EJAF Cc1cccc(C)c1COc1cccc2o[nH]c(=Nc3cccnc3)c12 1857646275 HVKSHQKIMORUMD-UHFFFAOYSA-N 345.402 4.584 0 1 EJAF CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 1319883 PQCRZWCSVWBYSC-HZVKZAKPSA-N 328.452 4.570 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2n1ccnc1 13779016 FTUFHQWVSSQOHN-CPDXTSBQSA-N 340.511 4.748 0 1 EJAF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C[C@@H]1Sc1ccccc1 34172040 XGLWGCATXFVQIR-LZRWSTQFSA-N 348.508 4.898 0 1 EJAF Cc1ccc2c(c1C)CN(C(=O)N(C)C)C[C@H]2c1cccc(Cl)c1 38156069 NASQRBQSAKKUEF-IBGZPJMESA-N 342.870 4.586 0 1 EJAF Cc1ccc(-c2ccc3occ(-c4ccc([S@@](C)=O)cc4)c3n2)o1 45284680 NCICGFQGBXMBFE-DEOSSOPVSA-N 337.400 4.801 0 1 EJAF C[C@H](NCc1coc(-c2ccc(Br)cc2)n1)C(C)(C)C 72181266 LBCBRSZRFDNJRW-NSHDSACASA-N 337.261 4.628 0 1 EJAF CCOP(=O)(OCC)[C@H]1C[C@H](c2ccc3ccccc3c2)ON1C 95588467 DZRMPYNMUNKHNQ-MSOLQXFVSA-N 349.367 4.740 0 1 EJAF COc1cccc(-c2ncc(Cc3ccc(C)cc3C(=O)O)cc2C)c1 96173349 JEGKWPQNTJNFDV-UHFFFAOYSA-N 347.414 4.663 0 1 EJAF CCCCCC[C@H]1CN(C)CC[C@]1(OC(=O)CC)c1ccccc1 169318771 FIUWWSAINRHLDP-FPOVZHCZSA-N 331.500 4.757 0 1 EJAF CCCCCNC[C@@H](O)c1cc(-c2ccccc2)nc2ccccc12 169331416 WVEVSVRPNQVKKP-JOCHJYFZSA-N 334.463 4.715 0 1 EJAF COc1cc(/C=C/C(=O)OC/C=C(/C)CCC=C(C)C)ccc1O 214524051 KSRDJVKWHDQVBQ-VKSNPQIYSA-N 330.424 4.650 0 1 EJAF CCc1ccc(-c2nc(-c3nc4cc(Cl)ncc4[nH]3)cs2)cc1 587015060 CZUIZRHNTVHUIT-UHFFFAOYSA-N 340.839 4.964 0 1 EJAF Clc1ccccc1-c1nc(-c2nc3ccnc(Cl)c3[nH]2)co1 587062165 CYSXMOBLULTQRS-UHFFFAOYSA-N 331.162 4.587 0 1 EJAF Cc1cc(C)c2[nH]c(-c3cc4cnccc4nc3C(F)(F)F)nc2c1 587116466 YJDUCYAGKAORPF-UHFFFAOYSA-N 342.324 4.809 0 1 EJAF Cc1cc2nc([C@@H](C)Oc3ccc(F)cc3)[nH]c2cc1Br 587168030 DAINNSRZNBDKIM-SNVBAGLBSA-N 349.203 4.913 0 1 EJAF Cc1cc(C)c2c(n1)sc1c(C)c3c(nc12)-c1c(N)cccc1C3 587359783 JCFDLYUREDTVIV-UHFFFAOYSA-N 331.444 4.923 0 1 EJAF COc1cccc(-c2cc(C3(C)COC3)nc3c2oc2ccccc23)c1 587365012 BZYJRTBCBVCBFH-UHFFFAOYSA-N 345.398 4.945 0 1 EJAF COc1cc(C)c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1C(C)C 587397710 ANNDWTQGQPJFNY-FQEVSTJZSA-N 339.435 4.724 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(Cc1c[nH]c3ccccc13)CC2=O 587483653 NMRJLXZLYWRGHB-QFIPXVFZSA-N 349.430 4.793 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CCc3sc(Cl)cc31)CC2=O 587495535 OWKTYTBILUGZMJ-SFHVURJKSA-N 348.851 4.867 0 1 EJAF Nc1cc2nc(/C=C\c3ccccc3Oc3ccccc3)[nH]c2cc1N 587950507 RNLPWWGMAIMBBX-KHPPLWFESA-N 342.402 4.690 0 1 EJAF NC(=S)c1cccc(-c2cn(C3CCCC3)c3cc(N)ccc23)c1 1857592682 YGVSSJMLNYVAJQ-UHFFFAOYSA-N 335.476 4.640 0 1 EJAF COC(=O)C(C)=CCC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@]2(C)O 2356424396 UNFTVMJTTNSCEE-FLTCSQOGSA-N 336.516 4.880 0 1 EJAF CC(=CCc1cc(O)ccc1O)CC[C@@H]1C(C)(C)CCC[C@]1(C)O 2356732831 ZQNAOKGEDATSGD-CTNGQTDRSA-N 332.484 4.944 0 1 EJAF Cc1ccc([C@@H](C)CCCC(C)(C)O)c(OC(=O)c2ccncc2)c1 6522335 TYZKFILMQPLPNA-INIZCTEOSA-N 341.451 4.654 0 1 EJAF O=C1C[C@H](c2ccccc2)CC(O)=C1/C=N/Cc1ccc(Cl)cc1 18067330 FIGSSUWZQZCLEB-QLPFJNHISA-N 339.822 4.870 0 1 EJAF c1coc(C2(c3ccco3)C[C@@H]3c4ccccc4[C@H]2c2cccc[n+]23)c1 26648953 NBYOYACKEDPLKW-KNQAVFIVSA-N 340.402 4.585 0 1 EJAF COc1cc2c(cc1OC)[C@H](Cc1ccc3ccccc3c1)N(C)CC2 40567703 FMSQCCODYHVFJE-NRFANRHFSA-N 347.458 4.629 0 1 EJAF CCCc1ccccc1OC[C@@H](O)CN(C1CCCC1)C1CCCC1 45187664 URYWKHRFMPVDTR-NRFANRHFSA-N 345.527 4.566 0 1 EJAF CC[C@@H](C(=O)Nc1ccccc1N1CCCC1)c1cccc(F)c1 95555338 ZSPIFWDDMSPGJN-QGZVFWFLSA-N 326.415 4.558 0 1 EJAF CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]1CC[C@]13C[C@@H](CC[C@@H]21)[C@](C)(O)C3 100781038 AELNFENJKQXLPW-MNTQBVMMSA-N 348.527 4.713 0 1 EJAF endogenous,in-man Cc1ccc(C(=O)[C@H]2[C@@H]3CC[C@@H](C[C@H]2c2ccc(C)cc2)N3C)cc1 100908431 BFSSCUMAEUQXSV-MYGLTJDJSA-N 333.475 4.753 0 1 EJAF C[C@H]1CCc2c([nH]c3ccc(Cl)c(Cl)c23)[C@]1(O)C(F)(F)F 118719319 FFLPEQIVXOVSGF-IYQDAUBNSA-N 338.156 4.807 0 1 EJAF CCOC(=O)Cc1ccc2nc(-c3c(CC)oc4ccccc34)[nH]c2c1 586904342 SKGJBOXLZLDKIG-UHFFFAOYSA-N 348.402 4.644 0 1 EJAF OCCc1ccc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2c1 587048973 KDDUKLRHEWOQPK-NWDGAFQWSA-N 347.245 4.676 0 1 EJAF O=C(c1nc2c(Cl)cccc2[nH]1)c1c(Cl)ccc(F)c1Cl 587132787 HNMPOEKUCYSYAB-UHFFFAOYSA-N 343.572 4.893 0 1 EJAF COc1ccc(C)cc1NCCCc1nc2cc(Cl)cc(F)c2[nH]1 587229167 QHPVYRCQEMHBRJ-UHFFFAOYSA-N 347.821 4.717 0 1 EJAF CC(C)(C)c1[nH]c2cccc(F)c2c1C(=O)C(F)(F)C(F)(F)F 587633643 IPBYXAURQCBVCG-UHFFFAOYSA-N 337.263 4.985 0 1 EJAF Cc1[nH]c2c(C(=O)O)cccc2c1-c1ccc(Br)cc1 587639224 YHTJVMBNTWCCKM-UHFFFAOYSA-N 330.181 4.604 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@@H](C)C[C@@H]2C)N1 587822816 MNBUUKUFANMPMS-QLQJRFMMSA-N 340.280 4.774 0 1 EJAF CC1CCC([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587824224 VPHDPSRABFWNCZ-NDXNFCGHSA-N 340.280 4.990 0 1 EJAF CCOc1cc(Cl)c([C@H](C)NC(=O)c2ccccc2)cc1OCC 356822 LAXUZBKJDUGZGQ-ZDUSSCGKSA-N 347.842 4.628 0 1 EJAF CCC[C@H]1Cc2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2N[C@@H]1CC 13581085 LKQVCHAPWKBQIA-IINYFYTJSA-N 338.373 4.710 0 1 EJAF C[C@H]1[C@H]2Cc3ccc(O)c(Cl)c3[C@]1(C)CCN2Cc1ccccc1 36126834 JSDXTXZRFYDVPE-AVBTWRTFSA-N 341.882 4.770 0 1 EJAF CCCCC1=C(Br)c2ccccc2[P@](=O)(OCC)O1 49066563 PRROTAQGNQEZRL-IBGZPJMESA-N 345.173 4.825 0 1 EJAF CSc1nc(-c2ccc(C)cc2C)c2c(Br)c[nH]c2n1 95576739 HSFDSDBSCSNBAT-UHFFFAOYSA-N 348.269 4.726 0 1 EJAF O=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1CSc1ccccc1 101000277 YCXQNGMXTLSCRF-YBEUPEFXSA-N 346.492 4.774 0 1 EJAF CCCCCN(Cc1ccccc1)C(=O)c1cc(Br)c[nH]1 103232567 INLYRDFMVMSBDQ-UHFFFAOYSA-N 349.272 4.610 0 1 EJAF Cc1cccc(Nc2sc(-c3cccc(Cl)c3)cc2C(N)=O)n1 169311909 JKTSJFULSAPROF-UHFFFAOYSA-N 343.839 4.614 0 1 EJAF CC[C@H]1OCCC[C@H]1c1nc2ccc(SC(F)(F)F)cc2[nH]1 586910285 HOVZJWAXBQSWOK-ZWNOBZJWSA-N 330.375 4.847 0 1 EJAF Cc1ccncc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586988275 OSZDYKWOXNCCHI-UHFFFAOYSA-N 338.366 4.522 0 1 EJAF Cc1ccc2nc(-c3ccc(C(F)(F)F)cc3C(=O)O)[nH]c2c1C 587109003 KTVNHJJUHSLAAX-UHFFFAOYSA-N 334.297 4.564 0 1 EJAF Cc1cc(Cl)cc2nc([C@H]3CCC[C@@H]3NC(=O)OC(C)(C)C)[nH]c12 587232769 BSQKCDSMIYXXAP-STQMWFEESA-N 349.862 4.686 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(CCc1ccc(F)cc1)CC2=O 587467244 PMNQBYUJZFCBIV-NRFANRHFSA-N 342.410 4.841 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(C[C@H]1C[C@H]3CC[C@H]1C3)CC2=O 587478022 ANJXNYVOIOZEFD-HFZMZTSTSA-N 328.452 4.895 0 1 EJAF COc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(F)c1 587500346 BEBMUTRLKIXATD-OAQYLSRUSA-N 340.394 4.594 0 1 EJAF CCc1c(-c2c(C)c3ccccc3n2C)[nH]c2c(C(=O)O)cccc12 587637294 ABBXEVCDLVDGMN-UHFFFAOYSA-N 332.403 4.896 0 1 EJAF CC[C@H](C)c1ccc2[nH]c(-c3cnn(C)c3)c(C(=O)C(F)F)c2c1 587640412 CYRGAOUGNZTNSP-JTQLQIEISA-N 331.366 4.530 0 1 EJAF CCOc1ccccc1-c1cccc(-c2nc3ccc(OC)nc3[nH]2)c1 587780379 REFFPIODQJJHMV-UHFFFAOYSA-N 345.402 4.699 0 1 EJAF COc1ccc2c(c1)C[C@H](c1nc3cc(Cl)c(Cl)nc3[nH]1)CC2 587938447 XGXKEEVZQQKEIE-SNVBAGLBSA-N 348.233 4.546 0 1 EJAF CC[C@@]1(CCCCCCC(=O)O)c2ccc(F)cc2C[C@H]2CCCN21 963094527 CCMNLPCYEHRZBJ-WIYYLYMNSA-N 347.474 4.877 0 1 EJAF Cc1ccc(-c2cc([C@@H]3c4c(F)cccc4C[C@H]4CCCN34)on2)cc1 963113199 SHEPNYBLZWHJEU-VGOFRKELSA-N 348.421 4.899 0 1 EJAF Cc1cccc(-c2cc(F)cc([C@H](CC(=O)O)c3ncco3)c2)c1F 1772615347 RECAYYSUVMAMQG-INIZCTEOSA-N 343.329 4.535 0 1 EJAF CC(C)[C@H]1CC[C@@H](N2CCC(N3CCc4ccccc43)CC2)CC1 1857610702 FALYKCYWERAVPH-PUZFROQSSA-N 326.528 4.728 0 1 EJAF C[C@@H]1CCCN1CCc1cc2cc(-c3cccc(CO)c3)ccc2o1 13606778 UDITUAWGQZPNSI-MRXNPFEDSA-N 335.447 4.619 0 1 EJAF CCC1=NC[C@H](c2cccc(OCc3ccc4ccccc4n3)c2)O1 26180377 JFFXCTBSQURQOB-HXUWFJFHSA-N 332.403 4.694 0 1 EJAF c1ccc(-c2cc3ncnc(Nc4ccc5c(c4)OCO5)c3s2)cc1 40974793 DOLZXBXVHYTUAA-UHFFFAOYSA-N 347.399 4.831 0 1 EJAF CCCSc1nc2nc3c(c(N)c2s1)[C@@H]1CC(C)=C[C@H](C3)C1 45262005 AAWCGROUIUANBA-WDEREUQCSA-N 331.510 4.772 0 1 EJAF Fc1ccc(CCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1 73240518 ARWONURFSGKTJW-UHFFFAOYSA-N 346.877 4.624 0 1 EJAF Clc1ccc([C@H](OC2C[C@@H]3CC[C@@H](C2)N3)c2ccccc2)cc1 100872665 NXRLBTVQEZRMOF-CMKODMSKSA-N 327.855 4.729 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CS[C@@H](C(C)(C)C)C1)CC2=O 587494994 MXIWHNSXMJBVFP-APWZRJJASA-N 334.481 4.600 0 1 EJAF O=C1C[C@@H](c2c[nH]c3ccc(F)cc23)Oc2c1ccc1c2CCCC1 587503098 CLXCNBITZCIFNY-FQEVSTJZSA-N 335.378 4.892 0 1 EJAF CCOc1ccc(F)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587505664 PPBSKVBMKARYLE-FQEVSTJZSA-N 340.394 4.810 0 1 EJAF Cn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccc(F)cc21 587508792 QQFZPNYZRPGCLS-OAQYLSRUSA-N 349.405 4.903 0 1 EJAF CCCC1(CCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587811437 FZBWAJDUXWSHPC-NSHDSACASA-N 328.269 4.918 0 1 EJAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccnc2c(C)cccc12 587872342 VIBDHVPCMVDWAY-UHFFFAOYSA-N 347.393 4.934 0 1 EJAF C[C@H](CCC(=O)O)Cc1nc2ccc(Sc3ccccc3)cc2[nH]1 587963197 QOKFIXQIGJTJOS-CYBMUJFWSA-N 340.448 4.758 0 1 EJAF Cc1cc2c(cc1F)[C@H](c1c[nH]nc1-c1cc3ccccc3o1)NCC2 962374559 LEYJFJFIGKGMJJ-HXUWFJFHSA-N 347.393 4.506 0 1 EJAF CCCC(=O)c1c(O)cc(OC)c2c1O[C@]1(C=C[C@@H](C(C)C)CC1)C2 2356473794 QDQUUUMCGVDDSV-SZNDQCEHSA-N 344.451 4.680 0 1 EJAF CC[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4O)[C@@H]3CC[C@@]2(C)C1 2356595544 LGGIZFYVYSKSFW-NQBPSCHVSA-N 334.544 4.921 0 1 EJAF CC(=O)OC[C@]12CC[C@](C)(O)[C@@H]3C[C@@]31[C@@H]1CC[C@H](C(C)C)[C@]1(C)CC2 2356646558 HDXBABDTJZLDOP-FAWMDMTCSA-N 348.527 4.569 0 1 EJAF CC(=O)O[C@H]1CCc2c(ccc3cc(C(C)C)c(O)cc23)C1(C)C 2356718401 VAOOUXRVYRUSNC-FQEVSTJZSA-N 326.436 4.824 0 1 EJAF CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)N(C)C 4294935 QRDFSUNGIHTVLS-VQTJNVASSA-N 344.499 4.912 0 1 EJAF COc1ccc2c(c1CC=C(C)C)O[C@H](c1ccc(O)cc1)CC2=O 15115074 IIIACKGGDCVYPY-FQEVSTJZSA-N 338.403 4.616 0 1 EJAF biogenic CCOC(=O)c1oc2cc(-c3ccc(OCC)cc3)cc(O)c2c1C 28364395 ODNWJWBHOHBZCT-UHFFFAOYSA-N 340.375 4.689 0 1 EJAF Cc1cccc(NN2C(S)=N[C@@H](C(C)C)[C@@H]2c2ccccc2)c1 29323117 WHAXYLRYHLIYSU-ROUUACIJSA-N 325.481 4.689 0 1 EJAF CC(C)=CCOc1cc(Nc2ncnc3occc23)ccc1Cl 35075883 IJNOXINSPYNFCI-UHFFFAOYSA-N 329.787 4.965 0 1 EJAF CCOc1ccccc1-c1nc(CN(C)[C@H](C)c2ccccc2)co1 72101682 MLYIBGRBRVXFLH-MRXNPFEDSA-N 336.435 4.933 0 1 EJAF O=c1cc(-c2ccccc2)oc2c(-c3ccsc3)c(O)cc(O)c12 72118048 ZEZIXFVHGXCDIR-UHFFFAOYSA-N 336.368 4.600 0 1 EJAF COc1cc(-c2cnc(Nc3ccc4[nH]ncc4c3)o2)ccc1Cl 96905705 FYIOZDBJIWAMOJ-UHFFFAOYSA-N 340.770 4.624 0 1 EJAF O[C@@H](Cc1ccccc1)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 164787758 UGYYBGRNRIJRMV-FQEVSTJZSA-N 332.378 4.645 0 1 EJAF FC(F)(F)c1cnc2[nH]c(CCc3cc4ccccc4o3)nc2c1 586902784 CBVMZTDPUYWPQO-UHFFFAOYSA-N 331.297 4.508 0 1 EJAF Fc1cc(Cl)cc2nc(-c3ncoc3CCC(F)(F)F)[nH]c12 587093138 WCQOXPOZACPZQP-UHFFFAOYSA-N 333.672 4.505 0 1 EJAF CC(C)(C)c1cccc2nc(CCC(=O)Nc3cccc(F)c3)[nH]c12 587164109 ZFQZSOBYOOWINO-UHFFFAOYSA-N 339.414 4.571 0 1 EJAF Fc1ccc2c(c1)C[C@H](c1nc3cc(C(F)(F)F)c(F)cc3[nH]1)O2 587175257 WOOXSABVOKJMJR-CQSZACIVSA-N 340.251 4.536 0 1 EJAF COc1cc2c3c(c1)OC1(CCC(C4CCCCC4)CC1)[C@@H](C2)C3=O 587447149 MFIOYZMEWBQOBA-TUAABQIMSA-N 340.463 4.952 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1ccc(Oc4ccccc4)o1)[C@@H](C2)C3=O 587456180 SHVGUYXNJYWUFJ-YCRPNKLZSA-N 348.354 4.569 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](c2ccccc2)[C@H]1C 587485977 WMQPCONFXBBBKF-KEQGGVEFSA-N 336.431 4.872 0 1 EJAF C[C@@]1(c2ccc(F)c(F)c2F)CC(=O)c2ccc3c(c2O1)CCCC3 587507192 PABBXAUHGJNMPG-FQEVSTJZSA-N 346.348 4.863 0 1 EJAF CC(C)(C)c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cn1 587514048 FWBWGEIQRACXSU-IBGZPJMESA-N 335.447 4.964 0 1 EJAF CC(C)[C@H]1CC[C@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587820188 YPGSESJFWLIKMW-BTJLNZGRSA-N 340.280 4.774 0 1 EJAF COc1c(C)cc(=O)oc1C=CC=CC=CC=Cc1[nH]ccc1Cl 2356725277 CDIQSHUBUNVILG-UHFFFAOYSA-N 343.810 4.777 0 1 EJAF Nc1nc2c(s1)Cc1cc(-c3ccc(C(F)(F)F)cc3)ccc1-2 13671318 RBTUDOOBKOARKF-UHFFFAOYSA-N 332.350 4.982 0 1 EJAF CO[C@@H]1OC(=O)[C@@H](C)c2c([C@@]3(C)CCCC(C)(C)C3)ccc(C=O)c21 14588293 JPOSXCXBSAWZPA-NQZBTDCJSA-N 344.451 4.662 0 1 EJAF biogenic C(=C/c1nc2ccccc2o1)\c1ccc(OCCCn2ccnc2)cc1 29465494 WQKDSYXCWJCYAW-DHZHZOJOSA-N 345.402 4.664 0 1 EJAF Cc1nc(-c2ccccc2)ccc1C(=O)Nc1ccc2cccnc2c1 40918551 VKBRFVSDNOIECZ-UHFFFAOYSA-N 339.398 4.858 0 1 EJAF c1ccc(Cn2cncc2CNc2cccc(-c3ccncc3)c2)cc1 40975409 VQCQVGDQPFWKGD-UHFFFAOYSA-N 340.430 4.606 0 1 EJAF COc1cc(OC)cc(-c2cn(C/C=C(\C)CCC=C(C)C)nn2)c1 66077802 CWVGMCSWIWHKHF-CXUHLZMHSA-N 341.455 4.655 0 1 EJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](C)(OC)C3 71296519 QPEPJQKLVIHQQT-MZFQVPLLSA-N 348.527 4.977 0 1 EJAF Fc1ccccc1CNc1cc(Oc2ccccc2Cl)ncn1 82067781 NJUYECULOPXQHH-UHFFFAOYSA-N 329.762 4.674 0 1 EJAF Clc1cccc(CN(Cc2cnc[nH]2)c2cccc(Cl)c2)c1 96177481 DMQONUNMRVTWDX-UHFFFAOYSA-N 332.234 4.923 0 1 EJAF CCc1ccnc2c(N[C@H](C)CCCN(CC)CC)cc(OC)cc12 169334217 MOSDIBORZRAFLL-MRXNPFEDSA-N 343.515 4.728 0 1 EJAF COC(=O)/C=C(\C)CCC1=C(C)CC[C@H]2[C@@](C)(CO)CCC[C@]12C 238749316 YYLJSKQAPWXRJT-RIEDFXDFSA-N 334.500 4.801 0 1 EJAF CC(C)Oc1ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2c1 587151366 HMTHUYASYSCJMS-ZIAGYGMSSA-N 328.362 4.899 0 1 EJAF CC(C)(C)OC(=O)N[C@H]1CCCCc2c1nc1cccc3c1c2CC3 587211521 SEYPZJTWMVFMIR-KRWDZBQOSA-N 338.451 4.626 0 1 EJAF Cc1ccc2c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(O)[nH]c2c1 587521853 CUWJXYBQAGJHPK-IBGZPJMESA-N 347.414 4.767 0 1 EJAF C[C@@H](Oc1ccccc1)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587524427 QMSTVRAABBGCNA-QRQCRPRQSA-N 336.431 4.757 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CC(C(C)(C)C)C2)N1 587818459 DLCCMVZNBVLCSQ-MMODKWEGSA-N 340.280 4.774 0 1 EJAF CC[C@@H]1CCC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587822653 LUKSNGWZLWCBME-SIVJFFJCSA-N 326.253 4.528 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)C2(CC(c3ccc(OC)cc3)C2)N1 962955126 RULCTHMMCCUFEE-WCCYLALTSA-N 346.474 4.874 0 1 EJAF CCOC(=O)[C@@H](C)Oc1ccc(-c2cc(=S)ss2)cc1 1857600606 USMJBRKJKWFWJU-SECBINFHSA-N 326.464 4.536 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)[C@H](O)[C@H]21 2356336427 KQQMZTULVOWZJR-BPAFIMBUSA-N 330.468 4.707 0 1 EJAF CC[C@H](O)[C@H](C)CCCC=CC[C@@H](O)C(C)=Cc1csc(C)n1 2356665226 YOYVHKGMPQHDRT-MDASCCDHSA-N 337.529 4.739 0 1 EJAF CCCCCCNC(=O)Oc1ccc2c(c1)[C@H]1CCN(CC)[C@@H]2C1 26165988 KVLGOUWOJOAJTC-HNAYVOBHSA-N 330.472 4.609 0 1 EJAF CCC(=O)c1ccc(Nc2c3ccccc3nc3c2c(C)nn3C)cc1 29037844 ZNYGRJNJYSIKLS-UHFFFAOYSA-N 344.418 4.766 0 1 EJAF CO[C@H](CC[C@@H](C)C/C=C/C(C)=C/C(=O)OC(C)C)C(C)(C)OC 29254019 NVJJVVJFVDCEDS-JLCJAUJYSA-N 340.504 4.687 0 1 EJAF CCC(=O)C(CCCCCCOc1cccc(N(C)C)c1)C(=O)CC 32138813 GHHRWVCDAOTWII-UHFFFAOYSA-N 347.499 4.656 0 1 EJAF CN1CCC(c2c[nH]c3ccc(CC(=N)c4cccs4)cc23)CC1 96177571 MYVRXJYQRQNJMB-UHFFFAOYSA-N 337.492 4.649 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC(=O)[C@@H]4CCCC[C@]34C)[C@@H]1CC=C2n1ccnc1 141032468 HOWDHWIXYGVIGP-ZCEDUXDWSA-N 338.495 4.946 0 1 EJAF CCN(CC)CCN1CC[C@H]2c3ccccc3[C@@H](c3ccccc3)[C@H]2C1 169318095 HTIBCIXVWNJQIU-OEMFJLHTSA-N 348.534 4.579 0 1 EJAF CC(=O)c1ccc(-c2coc3c4c(ccc3c2=O)OC(C)(C)C=C4)cc1 299834085 BEVBDSJOZPDBRD-UHFFFAOYSA-N 346.382 4.847 0 1 EJAF CC(=O)c1ccc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c2c1 587061677 XMAIDARAJHRXHI-UHFFFAOYSA-N 337.766 4.741 0 1 EJAF Fc1ccc2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2c1 587074351 SZPZEXIXHWRLDR-QGZVFWFLSA-N 329.806 4.693 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@@H](c1cccnc1)CC3 587106138 LVRPUQLIPTWLBS-OAHLLOKOSA-N 348.405 4.919 0 1 EJAF C[C@@H](Oc1ccc(F)cc1)c1nc2c(Cl)cnc(Cl)c2[nH]1 587168302 FENSANNIRKOTHE-SSDOTTSWSA-N 326.158 4.544 0 1 EJAF COc1cccc(-c2cc([C@H]3CCNC3)nc3c2oc2ccccc23)c1 587362857 MBWXHVMOYAIQQT-HNNXBMFYSA-N 344.414 4.734 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1CCC(F)(F)F)O2 587381402 IGTFWLKYEVQIRY-KRWDZBQOSA-N 349.352 4.779 0 1 EJAF CCC(C)(C)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598838 CAAKYMGLBDFOED-OXJNMPFZSA-N 326.392 4.549 0 1 EJAF O=C(c1c(-c2ccncc2)[nH]c2ccc(F)c(Cl)c12)C(F)(F)F 587629861 LOIOZLQDANALBC-UHFFFAOYSA-N 342.679 4.767 0 1 EJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H](C)CC 587858634 KZKBEJZPJOAWBT-JTQLQIEISA-N 341.238 4.942 0 1 EJAF c1coc(CN2CCc3sccc3[C@@H]2c2ccc3c(c2)CCC3)c1 962705136 KCHUGUZRQMSKEV-NRFANRHFSA-N 335.472 4.978 0 1 EJAF CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](C)[C@H](O)C[C@@H]2[C@]1(C)C=C(C)C=CC(=O)O 2356377573 FFRJHWIQULDGGE-DJIXWYQQSA-N 344.495 4.755 0 1 EJAF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@@H](C)[C@]12C 2356681015 BRYHBHIVFOXTSH-MKKLKVPQSA-N 330.424 4.777 0 1 EJAF CC(=O)Nc1cc(-c2cccc(F)c2)cn2c(-c3ccccc3)cnc12 61930380 AMDHQWDRMSUOEG-UHFFFAOYSA-N 345.377 4.766 0 3 EJAF CN(C)CCSc1nc2ccccc2c2c1CCc1ccccc1-2 13742147 PKMYDYFGJCUOBK-UHFFFAOYSA-N 334.488 4.654 0 1 EJAF CC1(C)CN([C@H]2C[C@H](c3ccsc3)c3ccc(Cl)cc32)CCN1 22574320 YSCQLSNJEINTEZ-AEFFLSMTSA-N 346.927 4.662 0 1 EJAF Cc1ccc(NC(=S)O[C@@H](C)COc2ccccc2)cc1Cl 40895748 JDVZMRHTMCBTAT-ZDUSSCGKSA-N 335.856 4.829 0 1 EJAF FC(F)(F)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1 40949979 LWQXKZOHKORPRL-UHFFFAOYSA-N 345.364 4.652 0 1 EJAF Cc1ccc2nc(C)cc(NC(=O)Nc3ccc(N(C)C)cc3)c2c1 45322978 FVDQQGKDNAUVPW-UHFFFAOYSA-N 334.423 4.562 0 1 EJAF CC(C)c1cccc2c(C(=O)O)c(O)c(C3(c4ccccc4)CC3)nc12 58650355 GYVVMTCGGLXNBU-UHFFFAOYSA-N 347.414 4.842 0 1 EJAF O=C(O)CCC/C=C\C[C@@H]1[C@H](CSc2ccccc2)[C@H]2CC[C@H]1O2 253639135 YCXQNGMXTLSCRF-IPBOWWOCSA-N 346.492 4.774 0 1 EJAF CC[C@H]1OCCC[C@H]1c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 586908810 DIIFHORFOOOEEU-AMIZOPFISA-N 332.753 4.908 0 1 EJAF Cc1cccnc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586988289 OYEWLVHGUGDMIG-UHFFFAOYSA-N 338.366 4.522 0 1 EJAF CC1(C)c2nc3cccc4c3c(c2CCN1Cc1ccccc1)CC4 587213637 YIBFXHROGWBRMK-UHFFFAOYSA-N 328.459 4.627 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(C3CCC3)c1F)O2 587386150 SJRZZKGDJRANRK-OAQYLSRUSA-N 339.410 4.864 0 1 EJAF CCCc1c(O)ccc2c1OC1(CC2=O)CC(c2cccc(F)c2)C1 587466226 JORWGLSZKNYCNY-UHFFFAOYSA-N 340.394 4.765 0 1 EJAF Cc1sc2c(c1C)CCN[C@]2(C)c1cc(F)c(F)cc1Cl 963004131 AXRSATHJZFOEJZ-MRXNPFEDSA-N 327.827 4.706 0 1 EJAF Cc1cccc(O[C@H](C)[C@]2(C)c3c(F)cccc3C[C@H]3CCCN32)c1 963094207 LKBXVFBJDVUIBU-RADWXHQJSA-N 339.454 4.837 0 1 EJAF c1ccc(N2CCN(CCCc3ccc4ccccc4c3)CC2)cc1 13447127 ZDMWBBFQNAAKPP-UHFFFAOYSA-N 330.475 4.595 0 1 EJAF OCCC[C@@H]1CCCC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C1 13685704 XTDPSIOXHALZTH-INIZCTEOSA-N 338.447 4.862 0 1 EJAF O=C(O)CCCCC[C@@H](O)c1sccc1CCCc1ccccc1 13726643 XOYPBJNDYVGTKE-GOSISDBHSA-N 346.492 4.992 0 1 EJAF COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)c(C(C)C)cc3C=C[C@@H]12 27525342 GERQMPMDDHGUMM-NRSPTQNISA-N 328.452 4.780 0 1 EJAF O=C(O)CC1=C/C(=C\c2cccc3cccnc23)c2ccc(F)cc21 40380326 ANXRVYJLEQFMNW-OQLLNIDSSA-N 331.346 4.786 0 1 EJAF Cc1[nH]c(C)c(-c2ccc(Cl)cc2Cl)c(=O)c1Br 45226647 UFVUYYAUJKYMDJ-UHFFFAOYSA-N 347.039 4.728 0 1 EJAF FCCC[C@@H]1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21 45291729 GLHFPIWMJOHIPT-NRFANRHFSA-N 339.454 4.999 0 1 EJAF CCCCCNc1ncnc2c1nc(-c1ccoc1)n2CCCCC 82186302 FWLVTLPTVWUATC-UHFFFAOYSA-N 341.459 4.879 0 1 EJAF O=C(Nc1ccc(Cl)cc1)Nc1ccc(CC[C@H]2CCNC2)cc1 117718327 FCHJTQQSYFFFBE-HNNXBMFYSA-N 343.858 4.526 0 1 EJAF CC[C@@H](c1ccccc1)[C@@H]1C(=O)CC2(CCCCCCC2)OC1=O 169714978 ZDZOOCJCLUVXBL-PKOBYXMFSA-N 328.452 4.796 0 1 EJAF Cc1cc2nc(-c3ccc(-c4ccc(Cl)nn4)cc3)[nH]c2cc1C 587085252 OPXGYZZVSJQJJI-UHFFFAOYSA-N 334.810 4.957 0 1 EJAF Cc1cncc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c12 587150423 PKYIMUAQCDLUAY-IBGZPJMESA-N 332.382 4.607 0 1 EJAF Oc1c(F)cc(Br)cc1-c1cc2c3c(cccc3n1)CC2 587210306 NSEIXKZCSRQTFR-UHFFFAOYSA-N 344.183 4.608 0 1 EJAF COc1ccccc1OCc1ccc(C(=O)c2coc3ccccc23)o1 587280609 MYDUGNOMYZFXNN-UHFFFAOYSA-N 348.354 4.844 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@H](C)[C@H](OC)C1(CC)CC 587475674 BUDFCGHUNGIDTB-YIILKADPSA-N 346.467 4.520 0 1 EJAF C[C@]1(c2ccc(F)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587506014 NKFSNSDAJFERCO-HXUWFJFHSA-N 328.358 4.724 0 1 EJAF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(F)c1F 587506845 QAJUYEHHTPFLHV-KRWDZBQOSA-N 344.357 4.559 0 1 EJAF Cc1cnc2[nH]cc([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c2c1 587525539 NUQSLZVERKGRIO-QFIPXVFZSA-N 346.430 4.631 0 1 EJAF CC[C@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601030 PYPLRLYXHXOEMA-JXFKEZNVSA-N 326.392 4.549 0 1 EJAF CO[C@H](C)COC1CCC(c2nc3cc4ccccc4cc3[nH]2)CC1 587952179 MHWSQVQTBVXDSO-KSTDHSDQSA-N 338.451 4.794 0 1 EJAF COc1ccc2c(c1)[C@H](c1cc(OC)c3occ(C)c3c1)N[C@@H]1CC[C@@H]21 962995176 MGCQXHHYFIJVEN-SCWSEQNSSA-N 349.430 4.697 0 1 EJAF Cc1nccn1CCCNc1cccc(F)c1-c1ccc(F)cc1 1772580990 ABIKWQKFCQYJIE-UHFFFAOYSA-N 327.378 4.639 0 1 EJAF Cc1cc(Cl)ccc1[C@@H](O)c1nc(-c2ccc(Cl)cc2)c[nH]1 61928629 GYCLSQOCUXBDCN-MRXNPFEDSA-N 333.218 4.774 0 3 EJAF CC(C)c1cc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)nn1C(C)C 6827 FTVXUWLIHZWUME-UHFFFAOYSA-N 337.423 4.948 0 1 EJAF 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CC[C@H](C)Cn1c(-c2ccc(C)o2)nc2c(NCC(C)C)ncnc21 82178027 PFIIEOJXZQFREC-ZDUSSCGKSA-N 341.459 4.509 0 1 EJAF COc1cc2ncnc(Nc3ccc(C(C)(F)F)cc3)c2cc1OC 95586157 KMKJCARZYATNHK-UHFFFAOYSA-N 345.349 4.502 0 1 EJAF CC[C@]1(C(=O)N[C@@H](C)Cc2ccc(Cl)cc2)[C@@H](C)C1(Cl)Cl 103289894 AEATYSHERPJELM-FIXISWKDSA-N 348.701 4.607 0 1 EJAF C[C@@H](c1cccc2ccccc12)N1CCC2(CCC(=O)CC2)OC1=O 146021178 NRTJAQNCTNFXDM-HNNXBMFYSA-N 337.419 4.625 0 1 EJAF CCCCN(CCCC)C[C@@H](O)c1ccc(Cl)c2ncccc12 169337297 ZSTRLLVQUOEIJO-GOSISDBHSA-N 334.891 4.824 0 1 EJAF O[C@H](C[C@@H]1CCCCN1)c1cc(C2CCCCC2)nc2ccccc12 169338234 MOFFQUCALPVKEH-HTAPYJJXSA-N 338.495 4.848 0 1 EJAF COc1cc(O)ccc1/C=C/C(=O)O[C@@H]1C[C@@H](C(C)(C)C)CC[C@@H]1C 238733504 NESKYDQMVVKVSK-JRUXLZNOSA-N 346.467 4.808 0 1 EJAF Oc1nc(-c2ccc3ccccc3c2)nc2ccc(N3CCCC3)cc12 299839703 SNHAIRGFYKXMLZ-UHFFFAOYSA-N 341.414 4.756 0 1 EJAF Cc1nc(COc2cccc(-c3nc4ccc(F)cc4[nH]3)c2)cs1 587020004 BLLSUZPDNDVCEN-UHFFFAOYSA-N 339.395 4.713 0 1 EJAF 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COc1cc2c3c(c1)O[C@@H](c1cccc(-c4ccccc4)c1)[C@@H](C2)C3=O 587446358 VURAEWSAFFKPRF-CVDCTZTESA-N 342.394 4.851 0 1 EJAF C[C@H]1Cc2ccc(F)cc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587510107 UTIORHUDWLZKAH-XMHCIUCPSA-N 336.406 4.757 0 1 EJAF C[C@H]1Cc2cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)ccc2N1C 587516897 GBRQOVITWVFNLV-RCDICMHDSA-N 347.458 4.653 0 1 EJAF O=C1C[C@H](c2ccc3cccnc3c2)Oc2c1ccc1c2CCCC1 587525029 LROHNBZQOUUBHB-OAQYLSRUSA-N 329.399 4.820 0 1 EJAF COc1ccc(C[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587527494 VURDFCJMTWKJNG-QFIPXVFZSA-N 336.431 4.541 0 1 EJAF CC(C)[C@@H]1CC[C@@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587603785 PNWNELOZNYMHAP-IBZMOEQTSA-N 338.403 4.549 0 1 EJAF CC/C(=C\c1nc2cnc(C(F)(F)F)[nH]c-2n1)c1ccc(C)cc1 587966610 JLAJEEUPGOQMCF-DHZHZOJOSA-N 332.329 4.582 0 1 EJAF CCCOc1ccc([C@H]2c3ccc(F)cc3C[C@H]3CCCN23)cc1 963112997 YFUISBSSMGMVHG-NQIIRXRSSA-N 325.427 4.724 0 1 EJAF O=C(Nc1ccccc1-c1ccc(Cl)cc1)OCC1CCNCC1 1911580201 ROCXJUPHBFOUQO-UHFFFAOYSA-N 344.842 4.555 0 1 EJAF Cc1cc(F)ccc1[C@H](O)c1nc(-c2cccc3ccccc23)c[nH]1 61904947 AFAUVTRQAFXDPN-FQEVSTJZSA-N 332.378 4.759 0 3 EJAF Cc1nc(-c2c(C(F)(F)F)oc3c(C)c(C)ccc3c2=O)cs1 238445 HRJDRGDIUMDKTR-UHFFFAOYSA-N 339.338 4.861 0 1 EJAF CC(C)=CCc1c(O)c(CC=C(C)C)c(O)c(C(=O)C(C)C)c1O 13435040 KKFIZYKKQLWBKH-UHFFFAOYSA-N 332.440 4.660 0 1 EJAF endogenous,in-man Brc1ccc2c(c1)[C@H]1[C@H]3CCC[C@H]3[C@@H]2N2CCCC[C@@H]12 13741959 XCQPRABADLVMAZ-WTGZGRDKSA-N 332.285 4.872 0 1 EJAF CCC[C@H](c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1 22941611 HJBNEXUPHCOXDH-HSALFYBXSA-N 328.887 4.956 0 1 EJAF COc1cc2c(cc1C(C)C)[C@H]1C[C@@H]3C(C)(C)CCC(=O)[C@@]23CO1 38961331 XKUCHACUVXUVER-OPYAIIAOSA-N 328.452 4.537 0 1 EJAF biogenic O=C(Nc1nc(-c2ccccc2)co1)c1c[nH]cc1-c1ccccc1 95558829 YNGDEEAHXTWSKW-UHFFFAOYSA-N 329.359 4.589 0 1 EJAF CN1[C@H]2CC[C@@H]1C[C@@H](CCNC(c1ccccc1)c1ccccc1)C2 100897284 ALPHRFUELPDGHE-RGPKIKJVSA-N 334.507 4.629 0 1 EJAF CCC(CC)CO/C(O)=C1\C(C)=N[C@@]2(C)C[C@H]1c1ccccc1O2 103638135 GKNIZYJKTAIGDB-HXZHEBCESA-N 329.440 4.966 0 1 EJAF CO[C@H]1c2cc(C(C)C)c(O)cc2[C@@]2(C)CCC[C@@]3(C)CO[C@@H]1[C@H]23 149602315 BVELDVCZJFBEBH-UQVNRYHBSA-N 330.468 4.680 0 1 EJAF Cc1cc(F)c2[nH]c(Cc3ccc(Br)c(C)c3)nc2c1 586975422 CJFLYOYAZCBUAW-UHFFFAOYSA-N 333.204 4.672 0 1 EJAF O=C(O)c1cccc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c12 587051937 WHPFNEWXEJWCPH-NXEZZACHSA-N 347.201 4.839 0 1 EJAF CC(=O)c1ccc(-c2cc(-c3nc4ccc(C)nc4[nH]3)ccc2F)cc1 587139707 QYVBVJRCQRTQDG-UHFFFAOYSA-N 345.377 4.942 0 1 EJAF Cc1c(Cc2ccccc2Br)nc2cccc3c2c1CC3 587208626 WKAFLADVYJCKFH-UHFFFAOYSA-N 338.248 4.995 0 1 EJAF CC[C@H](C)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354841 OVJXKJAXJNSZGJ-UOXRKKOCSA-N 328.383 4.695 0 1 EJAF COc1cc2c3c(c1)O[C@](CC1CCCC1)(c1ccccc1)[C@@H](C2)C3=O 587445843 OQECUHUVCWXQDQ-WMZHIEFXSA-N 348.442 4.918 0 1 EJAF CCCC[C@@H]1Cc2ccccc2[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587446941 ITWAMZBYIAXPTN-HFXUHXBXSA-N 348.442 4.701 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](C13CC4CC(CC(C4)C1)C3)CC2=O 587476671 ABGZUUWUTSROSL-QQHSFYSYSA-N 340.463 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587501021 FFTCIQONKWKKKY-FQEVSTJZSA-N 340.394 4.810 0 1 EJAF CC(C)C[C@H](CN(C)C)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587505439 MDUCOEKZDCDLIE-VGSWGCGISA-N 343.511 4.513 0 1 EJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(C)nc1 587865777 IMRRYJNFITVEQE-UHFFFAOYSA-N 347.340 4.660 0 1 EJAF O=NC=C1C=CC=CN1Cc1ccc(CN2C=CC=CC2=CN=O)cc1 1857584450 RCHQMJPBCDVDHH-UHFFFAOYSA-N 346.390 4.673 0 1 EJAF COc1ccc(NC(=O)Nc2ccnc3ccccc23)cc1Cl 17786 CKLLFJCTJGJATM-UHFFFAOYSA-N 327.771 4.541 0 1 EJAF COc1ccccc1-c1nc(NCc2ccccc2)c2ccccc2n1 4267870 RKHOJSWKFZTTDY-UHFFFAOYSA-N 341.414 4.918 0 1 EJAF O=C1c2cccn2-c2cc3ccccc3cc2O[C@H]1c1ccccc1 5939230 QKIVMUINKRSFES-QFIPXVFZSA-N 325.367 4.947 0 1 EJAF CC(=O)OC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3[C@H](O)C[C@H]21 13302278 KAXMIYHTLHCMHE-CLAROIROSA-N 344.495 4.874 0 1 EJAF biogenic CCn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)NC(C)(C)C=C3C 13778357 SUOLVBXOGKTSDU-UHFFFAOYSA-N 336.357 4.648 0 1 EJAF O=C1c2ccccc2C[C@@H]1CCC1CCN(Cc2ccccc2)CC1 27551090 ZGGGXYUGEZYAJM-NRFANRHFSA-N 333.475 4.734 0 1 EJAF CCC(CC)c1nc2c(NCC(C)C)ncnc2n1C[C@@H](C)CC 82178168 WFHWSWCHQLJLBE-AWEZNQCLSA-N 331.508 4.844 0 1 EJAF Cc1ccc(F)cc1-c1ccc2cc(NC(=O)[C@@H]3C[C@@H]3C)ncc2c1 144302916 BKDVILNWHYFSDN-ORAYPTAESA-N 334.394 4.944 0 1 EJAF O=C1CCC[C@H](c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)CC1 586884163 LCNGTQVMNGFMGN-QMMMGPOBSA-N 346.736 4.732 0 1 EJAF Oc1cccc([C@H](O)c2nc3ccc(Sc4ccccc4)cc3[nH]2)c1 586893724 WFKURVYAQQGWEW-IBGZPJMESA-N 348.427 4.501 0 1 EJAF Oc1ccc(C2(c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)CC2)cc1 586896514 SNOIOHCCZDXIRL-UHFFFAOYSA-N 336.288 4.506 0 1 EJAF C[C@H](SCc1ccccc1)c1nc2ccnc(Br)c2[nH]1 586962531 FURIFIXJULMSQO-JTQLQIEISA-N 348.269 4.715 0 1 EJAF Clc1ccc2nc(-c3cc(Br)ccc3Cl)[nH]c2n1 586979867 DTVSRFZNWOVZOC-UHFFFAOYSA-N 343.011 4.694 0 1 EJAF FC(F)(F)c1ccccc1Cc1nc2c(Cl)c(Cl)cnc2[nH]1 587096936 FJFINLZMUFBBSY-UHFFFAOYSA-N 346.139 4.874 0 1 EJAF Cc1ccc2c3c(cc(Cc4ccncc4)nc13)-c1ccccc1C2=O 587097511 PXRSJLJPDHQMKA-UHFFFAOYSA-N 336.394 4.740 0 1 EJAF Cc1cc2nc(-c3cc4cnccc4nc3C(F)(F)F)[nH]c2cc1F 587116353 UXGMWYWJVDPUHR-UHFFFAOYSA-N 346.287 4.639 0 1 EJAF Cc1ccc2[nH]c(-c3ccc(F)cc3-c3ccc(C=O)cc3)nc2n1 587158141 KMFOXVXVLLQRGL-UHFFFAOYSA-N 331.350 4.552 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccc(C)o3)cc1)O2 587407863 FIUMRCAPDPUNNX-FQEVSTJZSA-N 333.387 4.852 0 1 EJAF O=C1C[C@@H](c2c[nH]c3cccc(F)c23)Oc2c1ccc1c2CCCC1 587505247 IAJCGBVRNYCZAN-IBGZPJMESA-N 335.378 4.892 0 1 EJAF CC1(c2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2)COC1 587534866 GIBGAVPGFFLQBW-NRFANRHFSA-N 348.442 4.560 0 1 EJAF Brc1cccc2nc(COC/C=C\c3ccccc3)[nH]c12 587780676 FYZDFRCVQXPVCO-YVMONPNESA-N 343.224 4.555 0 1 EJAF C[C@H](CCc1nc2ccc(Sc3ccccc3)cc2[nH]1)CC(=O)O 587963041 NBYWKAWILYJYAU-CYBMUJFWSA-N 340.448 4.758 0 1 EJAF Cc1nc(CCCCCC(=O)c2ccccc2)n2nc(Cl)ccc12 5891695 DSOSMCKHPXFBDM-UHFFFAOYSA-N 341.842 4.677 0 1 EJAF COc1cccc2c1-c1ccc(NC(C)=O)cc1[C@H](c1ccccc1)O2 26182334 NPJUEJROUXNDFX-QFIPXVFZSA-N 345.398 4.802 0 1 EJAF COc1ccc2c(Cc3ccc(C)cc3)ccc([C@H](C)C(=O)O)c2c1 26645892 KSUTXMAMWDDDDY-HNNXBMFYSA-N 334.415 4.936 0 1 EJAF C[C@@H](c1ccccc1)c1nc2c3c(ccc2c(C(=O)O)c1O)CCCC3 43200114 OWVOXVUWUMLQMP-ZDUSSCGKSA-N 347.414 4.669 0 1 EJAF Clc1ccc(CO[C@H]2CCCC[C@@H]2n2ccnc2)c(Cl)c1 66074130 OPNOVOBHUIEVDW-HOTGVXAUSA-N 325.239 4.890 0 1 EJAF C[C@@H]1CCCC[C@H]1NCc1coc(-c2ccccc2Br)n1 72103374 SQZRTDMIDIDYIM-MLGOLLRUSA-N 349.272 4.772 0 1 EJAF CC1(C)C[C@](CCNc2cccc(O)c2)(c2ccccc2)CCO1 72141371 SLTAGALKZAWBTD-OAQYLSRUSA-N 325.452 4.721 0 1 EJAF CCOc1cccc(-c2ccc(Nc3ccc(C)cc3C(=O)O)cn2)c1 96173345 IRWOSSUDEZEAJN-UHFFFAOYSA-N 348.402 4.898 0 1 EJAF CCCn1ccc2c(N(Cl)CCc3ccccc3)cccc2c1=O 169329915 YVSVTYLMAIUAJI-UHFFFAOYSA-N 340.854 4.614 0 1 EJAF CC(C)=CCN1CC[C@@]2(c3ccccc3)c3cc(O)ccc3C[C@H]1[C@H]2C 221662772 QCSYOOPWLDTLKK-PUZWTLIVSA-N 347.502 4.911 0 1 EJAF Brc1ccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586882755 BHFXYKAABFWNAF-BTIUKSQHSA-N 331.257 4.793 0 1 EJAF Cc1ccc(Cc2nc3cc(F)c(F)cc3[nH]2)cc1C(F)(F)F 587094952 KLCFCXCLVRVXMS-UHFFFAOYSA-N 326.268 4.759 0 1 EJAF Fc1cccc(-c2nc3ccc4ncccc4c3[nH]2)c1C(F)(F)F 587097139 FMHBVGGGFNSKAY-UHFFFAOYSA-N 331.272 4.936 0 1 EJAF CC(=O)N[C@H](Cc1nc2cccc(C(C)(C)C)c2[nH]1)c1ccc(C)cc1 587216582 GCZPVJOSODRKFB-LJQANCHMSA-N 349.478 4.589 0 1 EJAF O=C(c1ncsc1C(F)(F)F)c1coc2ccc(Cl)cc12 587278747 SMVGTYJDGCGCCU-UHFFFAOYSA-N 331.702 4.793 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](CSCc1ccccc1)CC2=O 587489090 ATZIQDSHEYDKJH-HNNXBMFYSA-N 342.460 4.612 0 1 EJAF COc1ccc(C)cc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587522867 IHMNFSQVPXTNQJ-JOCHJYFZSA-N 336.431 4.763 0 1 EJAF O=C1C[C@@H](c2scnc2C2CC2)Oc2c1ccc1c2CCCC1 587535608 MUVWGPZJWHNZTH-INIZCTEOSA-N 325.433 4.606 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@@H](C3CC3)C2)N1 587818325 QMQPDPQGJMRXJI-JUKMUDQWSA-N 338.264 4.528 0 1 EJAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2cccc(Cl)c2[nH]1 587928094 WKDSREBFZYICCO-LBPRGKRZSA-N 330.815 4.775 0 1 EJAF CC(C)(Br)[C@@H]1c2ccsc2CCN1Cc1ccco1 962714053 QAVKRTHOGQOYPE-AWEZNQCLSA-N 340.286 4.614 0 1 EJAF CC[C@H](Oc1ccc(-c2cc(=S)ss2)cc1)C(=O)OC 1857569962 UAQLPLARQDDQFS-NSHDSACASA-N 326.464 4.536 0 1 EJAF CO[C@@H]1O[C@@H]2OC[C@H](CCC=C(C)C)[C@H]3CCC(C)=CCC=C1[C@@H]23 2356460127 KAYSVGOCNJQKMY-NXIXHYNASA-N 332.484 4.997 0 1 EJAF COc1ccccc1-c1nc(N)sc1-c1ccnc2ccccc12 13581981 FMZVLSNGZLYUDF-UHFFFAOYSA-N 333.416 4.616 0 1 EJAF COc1cc(NCCCCCNCc2ccccc2)c2ncccc2c1 26493736 RHJHKBCBECQLKT-UHFFFAOYSA-N 349.478 4.615 0 1 EJAF CCN(CC)CCC[C@H](C)Nc1cc(OC)c(OC)c2ccccc12 27560214 LQJXDOBPFNGTKD-INIZCTEOSA-N 344.499 4.779 0 1 EJAF CC(C)Cn1c(Oc2ccccc2)nc2c(N)nc3ccccc3c21 28521846 WMNUEYPRPNCCOM-UHFFFAOYSA-N 332.407 4.615 0 1 EJAF Cc1ccc2c(C(=O)O)c(O)c(-c3cccc(Cl)c3)nc2c1C 35086945 UFJWTQVAXZMGIY-UHFFFAOYSA-N 327.767 4.576 0 1 EJAF CCOc1cccc(-c2nc(CN3CC[C@H]4CCCC[C@@H]4C3)co2)c1 72184783 VJYLSDBMOANOHT-SJLPKXTDSA-N 340.467 4.752 0 1 EJAF CC[C@@H](C)Nc1ncc(-c2nc(C)c(C)o2)c(-c2ccccc2C)n1 82177582 MMROEVHCCBPAGD-CYBMUJFWSA-N 336.439 4.934 0 1 EJAF Cc1ccc(-c2nc(N)c3cc(Cc4ccccc4F)sc3n2)o1 96907802 SIHPOFYQCVJROB-UHFFFAOYSA-N 339.395 4.572 0 1 EJAF Cn1cc(C2CCNCC2)c2ccc(Nc3ccc(F)c(F)c3)cc21 144859214 WVEVVUHCBHWRKY-UHFFFAOYSA-N 341.405 4.667 0 1 EJAF CC[C@H](C)[C@H]1Cc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586990693 NVDLRUPUJKMQOT-QWHCGFSZSA-N 343.426 4.913 0 1 EJAF CCO[C@H](C)c1nc(C)c(-c2nc3ccc4c(c3[nH]2)CCCC4)s1 587014439 LTIQHTGHMAMBKD-GFCCVEGCSA-N 341.480 4.971 0 1 EJAF O=C1c2ccccc2-c2cc(-c3cc(O)ccc3F)nc3cccc1c23 587104467 VSONCQXQBWAFAQ-UHFFFAOYSA-N 341.341 4.958 0 1 EJAF Cc1ccncc1Cc1cnc2cccc3c2c1-c1ccccc1C3=O 587107907 WOIRFEFKOCJBNB-UHFFFAOYSA-N 336.394 4.740 0 1 EJAF CC(C)(C)c1ccc2nc(/C=C\C(=O)Nc3ccc(F)cc3)[nH]c2c1 587166763 IOHPFYZYPHSRDD-KHPPLWFESA-N 337.398 4.651 0 1 EJAF Fc1cc(Br)c2c(c1)Cc1c-2nc2cccc3c2c1CC3 587212943 NDTVIWUSSNKRQG-UHFFFAOYSA-N 340.195 4.806 0 1 EJAF CC(C)Oc1ccc2nc(C[C@H](N)c3cccc4ccccc34)[nH]c2c1 587258752 RZFBXKIPSOXQQE-IBGZPJMESA-N 345.446 4.746 0 1 EJAF O=C1c2ccc(O)cc2O[C@@]2(CCC23CCC3)[C@H]1c1ccc(F)cc1 587353255 OJSKQWNWDLAQOC-RXVVDRJESA-N 338.378 4.593 0 1 EJAF COc1cccc(-c2c(CCCO)cnc3c2oc2ccccc23)c1 587366804 QQNMKAUHBYKUJA-UHFFFAOYSA-N 333.387 4.582 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1cccs1)O2 587414240 RWYBGQOHSXLMIA-FQEVSTJZSA-N 335.428 4.548 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)([C@H]1C[C@H]3C=C[C@H]1CC3)CC2=O 587487523 FIPRXOGRKCCNHV-QIAYKDLGSA-N 326.436 4.671 0 1 EJAF CCc1ccc(OC)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587526984 UCASNZUKQUDMSX-OAQYLSRUSA-N 336.431 4.843 0 1 EJAF Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)NCCCc1ccccc1 587631595 QCJXAFUADCPOJE-UHFFFAOYSA-N 344.817 4.631 0 1 EJAF O=C(c1ccco1)c1c(C(F)(F)C(F)(F)F)[nH]c2cc(F)ccc12 587633659 JASFDXKZLCAWKQ-UHFFFAOYSA-N 347.214 4.785 0 1 EJAF Cc1ccc(-c2[nH]c3c(C(=O)O)cccc3c2C(=O)C(F)(F)F)cc1 587637521 BJECWXOBTUOADW-UHFFFAOYSA-N 347.292 4.587 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2ccc(C(C)(C)C)nc2[nH]1 587932749 ZFYJKIWGPSQEHD-LHSJRXKWSA-N 335.451 4.709 0 1 EJAF O=C1c2ccc(Cl)c(Cl)c2-n2ccc3c4ccccc4nc-3c21 653782471 FIIMZGHSQILYSZ-UHFFFAOYSA-N 339.181 4.982 0 1 EJAF CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1ccccc1)[C@@H]23 1772626837 PBZAAFGBCZWCFX-CBPXPLCBSA-N 326.528 4.552 0 1 EJAF Cc1ccc2c(c1)C=C[C@]1(O2)N(c2ccccc2)C(=S)OC1(C)C 5931065 XLGDTDCOSGHPFA-HXUWFJFHSA-N 337.444 4.697 0 1 EJAF CC(C)(C)c1ccc(C2=Cc3ccc(N)cc3C3=NCCCN23)cc1 13555262 AWWFRPNILADZTP-UHFFFAOYSA-N 331.463 4.530 0 1 EJAF Cc1c(C)c2c(c(C)c1N)C[C@](C)(CSCc1ccccc1)O2 13652088 QZBIXUFOADJZKN-HXUWFJFHSA-N 327.493 4.821 0 1 EJAF CCOc1cccc(-c2nc(CN3CC[C@@H]4CCCC[C@@H]4C3)co2)c1 72184782 VJYLSDBMOANOHT-FUHWJXTLSA-N 340.467 4.752 0 1 EJAF C[C@H]1[C@H]2Cc3ccc(Nc4ccncc4)cc3[C@@]1(C)CCN2CC1CC1 100053463 KSTUAFOFLCIWRV-FNVCAUGXSA-N 347.506 4.759 0 1 EJAF CCCC(=O)[C@H]1CC[C@H]2[C@H]3CN=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 169714184 SODBQLTWTNWFFE-FMRFCHHCSA-N 343.511 4.628 0 1 EJAF Cc1oc2c(c1-c1nc3cc(Cl)c(F)c(F)c3[nH]1)C(=O)CCC2 586903311 ITFPAACAMHKQMS-UHFFFAOYSA-N 336.725 4.582 0 1 EJAF CCC[C@H](O)c1nc2ccc(O)c3c2c(c1CC)-c1ccccc1C3=O 586989836 FXRUSIUHCOIADI-KRWDZBQOSA-N 347.414 4.548 0 1 EJAF COc1ccc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2n1 587052145 WZMNAMJJJGVTRB-RKDXNWHRSA-N 334.206 4.544 0 1 EJAF COc1nccc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c12 587063622 XOBITBFYBGDHCF-UHFFFAOYSA-N 349.821 4.878 0 1 EJAF Cc1nccc2[nH]c(-c3cc(C(F)(F)F)ccc3C(F)(F)F)nc12 587094815 IIVQVPXLJVFWQP-UHFFFAOYSA-N 345.246 4.971 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1cnccc1CC3 587108294 ZQMJSQBWHKVTMT-UHFFFAOYSA-N 334.378 4.607 0 1 EJAF Cc1cc(C)c2[nH]c(-c3c(F)c(F)c(S)c(F)c3F)nc2c1 587135347 XJSDVGMCJHXZBP-UHFFFAOYSA-N 326.318 4.692 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2-c2ccc(F)cc21 587383771 GHNUNTVMDPBFCO-JOCHJYFZSA-N 345.373 4.606 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CCc3ccc(C)c(C)c31)CC2=O 587487459 ZVOMPOWXMZFHBJ-QFIPXVFZSA-N 336.431 4.768 0 1 EJAF C[C@H](CCCC(C)(C)O)C[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587529495 OKPIPEPSLYOHRN-WBVHZDCISA-N 344.495 4.867 0 1 EJAF Cc1[nH]c2c(C(=O)O)cccc2c1C(=O)Nc1ccccc1C(C)C 587638339 OGIFKDLBGDZSHQ-UHFFFAOYSA-N 336.391 4.550 0 1 EJAF CC[C@@H]1CCC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587824402 VZBYVNXSGAEJHY-IETSOEAISA-N 326.253 4.528 0 1 EJAF Cc1sccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587842893 HAIGREKHGBBANI-VXJOIVPMSA-N 340.261 4.582 0 1 EJAF COc1ccccc1-c1ccc(-c2nc3nc(Cl)ccc3[nH]2)cc1 587930005 BZNUZAGXNGYHEZ-UHFFFAOYSA-N 335.794 4.954 0 1 EJAF COc1cccc([C@@H](C)Cc2nc3cc(Cl)nc(Cl)c3[nH]2)c1 587930539 JLMJJNFLLRZTGK-VIFPVBQESA-N 336.222 4.620 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2nccc3ccccc23)N1 962956928 NOUDJTRAIRLZTF-IVZQSRNASA-N 327.431 4.730 0 1 EJAF CN(C/C=C/c1cccc2ccccc12)Cc1ccc2c(c1)OCO2 1857537755 RZTYPAKRBQOOEC-WEVVVXLNSA-N 331.415 4.714 0 1 EJAF O=C(Nc1ccc(F)cc1)c1nc2cc(C(F)(F)F)ccc2s1 1857629573 GDRLZUDYCCRIGA-UHFFFAOYSA-N 340.301 4.707 0 1 EJAF CCC(=O)[C@H](C)CCCC=CC[C@H](O)C(C)=Cc1csc(C)n1 2356489106 JSKPINUBZQXMGD-KUHUBIRLSA-N 335.513 4.948 0 1 EJAF Cc1ccccc1-c1csc([C@](C)(O)c2ccc(F)c(F)c2)n1 61903930 CQNKCINRQQWWCU-GOSISDBHSA-N 331.387 4.653 0 3 EJAF CCN(C(=O)c1cccc2c1-c1ccccc1C2=O)c1ccccc1 201456651 YXGILFVGWZPKKT-UHFFFAOYSA-N 327.383 4.565 0 3 EJAF CCN1c2cccc(C)c2N(Cc2ccccc2)C(=O)c2cccnc21 5842864 NVUGXFSBZUEHKT-UHFFFAOYSA-N 343.430 4.708 0 1 EJAF O=C(CCCc1ccccc1)Nc1cc(-c2ccc(Cl)cc2)n[nH]1 13493266 JYRLSRCKUJIZJN-UHFFFAOYSA-N 339.826 4.692 0 1 EJAF COc1ccc(C[C@@H](N)CCC(C)C)cc1OCCc1ccccc1 13801105 SKAWSMDVVGDSOL-FQEVSTJZSA-N 341.495 4.623 0 1 EJAF CCCCOC(=O)Cc1nc(-c2ccccc2)oc1-c1ccsc1 27085453 BRPKAVNYXCNTAH-UHFFFAOYSA-N 341.432 4.956 0 1 EJAF CCC[C@H](C)Oc1cc(/C=C/C(=O)O)cc(O[C@H](C)CCC)c1O 29039149 HJLXPUJEADPWFQ-BTUFVMOBSA-N 336.428 4.625 0 1 EJAF Cc1ccc(-c2coc(NC(=O)c3c[nH]cc3-c3ccccc3)n2)cc1 95563191 JTOQLPSRCAKMPW-UHFFFAOYSA-N 343.386 4.897 0 1 EJAF Cc1ccc([C@@H]2Nc3cc(F)ccc3C(=O)N2c2ccccc2)s1 95581424 ZQCYLYGQOGVZHN-GOSISDBHSA-N 338.407 4.967 0 1 EJAF Oc1ccc(-c2nnc(-c3cc(Cl)ccc3Cl)s2)c(O)c1 95589809 RJSYSUGJKUEMIH-UHFFFAOYSA-N 339.203 4.590 0 1 EJAF CCCOc1ccc(-c2cc(C(=O)O)c3cc(F)ccc3n2)cc1 96927262 BHTAJFZTHLHDNP-UHFFFAOYSA-N 325.339 4.528 0 1 EJAF CCC[C@H](C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F 103178201 MPSYGJQMEVNFKU-VIFPVBQESA-N 345.390 4.656 0 1 EJAF CCCCN(c1cc2ccccc2s1)S(=O)(=O)c1ccccc1 115231539 IWSDQYGNNKKNSX-UHFFFAOYSA-N 345.489 4.897 0 1 EJAF CCCC(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 169714182 SODBQLTWTNWFFE-XMUBIYBFSA-N 343.511 4.628 0 1 EJAF CC(=O)OC[C@]1(C)CCC[C@@]2(C)[C@H]3CC[C@@H]4C[C@@]3(CC[C@@H]21)C[C@]4(C)O 257375045 AELNFENJKQXLPW-CJJLBDBPSA-N 348.527 4.713 0 1 EJAF endogenous,in-man COc1cc2nc(Cc3sc(-c4ccccc4)nc3C)[nH]c2cc1C 587012453 RKKWMRODJZKXJL-UHFFFAOYSA-N 349.459 4.903 0 1 EJAF Clc1c[nH]c2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)nc-2n1 587052196 YFTSFPVISRMESJ-RQJHMYQMSA-N 339.613 4.536 0 1 EJAF Cc1ccc2c(ccc3nc(C4(c5cccc(Cl)n5)CC4)[nH]c32)n1 587084478 NNEKLSDAKTXIMC-UHFFFAOYSA-N 334.810 4.548 0 1 EJAF Fc1ccc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1 587133992 HJLSTLBHXKEMPN-RQOWECAXSA-N 328.215 4.568 0 1 EJAF O=C(c1cccc2c1OC(F)(F)O2)c1coc2ccc(Cl)cc12 587279101 VWEHTXAESNWHEV-UHFFFAOYSA-N 336.677 4.639 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c(F)ccc(C)c1Cl)O2 587381593 KBDFQBLGKMUIQM-GOSISDBHSA-N 333.790 4.559 0 1 EJAF CC[C@H](C)c1ccc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587444711 GHPCHKUQHFNMSO-PFDOBSCMSA-N 336.431 4.872 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1c(F)cccc1CC)CC2=O 587468554 YDESHPXAGATPRO-SFHVURJKSA-N 328.383 4.753 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1csc(Cl)c1)CC2=O 587495185 PRUANPCUKUREOL-KRWDZBQOSA-N 336.840 4.940 0 1 EJAF O=C1C[C@@H](c2nc(Cl)ccc2Cl)Oc2c1ccc1c2CCCC1 587497081 FKJSGPHHOFBHKB-HNNXBMFYSA-N 348.229 4.974 0 1 EJAF COc1cccc(OCc2ccc(-c3nc4ccnc(C)c4[nH]3)cc2)c1 587781368 ITBAFSJMBRPTPT-UHFFFAOYSA-N 345.402 4.521 0 1 EJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H](C)CC 587858636 KZKBEJZPJOAWBT-SNVBAGLBSA-N 341.238 4.942 0 1 EJAF COC(=O)c1cccc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c12 587961672 NFQRBKQSXIAMNM-UHFFFAOYSA-N 342.398 4.607 0 1 EJAF Brc1cc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2cn1 587965081 NKBFYIFVTGRFFP-UHFFFAOYSA-N 344.256 4.560 0 1 EJAF Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cccc(N)c2)n1 653747984 OPQSIXZPUVKLKU-LJQANCHMSA-N 330.435 4.524 0 1 EJAF O=C1OCC(c2ccc(Cl)cc2)=C1c1ccc(C(F)(F)F)cc1 1857766345 GFJFLDKCAQULEI-UHFFFAOYSA-N 338.712 4.826 0 1 EJAF Cc1noc(C)c1[C@H](O[C@H]1CCCN(C)C1)c1ccc(C(C)C)cc1 28250119 VCYLWBPWOZUHDF-PZJWPPBQSA-N 342.483 4.615 0 1 EJAF CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)NC 29565973 KVTVXFMWULMQQZ-KPMWKZHNSA-N 333.516 4.849 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC=C2c1cc[nH]n1 80881780 NRHKVTYEWPUDKS-FMHACRAZSA-N 338.495 4.727 0 1 EJAF CC(C)(C)C(=O)CSc1ccnc2cc(C(F)(F)F)ccc12 102641339 RDUGSBJFEJDLMC-UHFFFAOYSA-N 327.371 4.961 0 1 EJAF COc1cc2cncc(Cc3ccc4nc(C)ccc4c3)c2cc1OC 145116755 VCNMQPNMKKHPTJ-UHFFFAOYSA-N 344.414 4.699 0 1 EJAF c1ccc(COc2cccc3nc(-c4occ5c4CCC5)[nH]c23)cc1 586905588 UXAOBRCKEBNIJO-UHFFFAOYSA-N 330.387 4.891 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CCCCCC3 586991063 QSFQKIJJCGKAPC-UHFFFAOYSA-N 329.399 4.811 0 1 EJAF O=C(O)CCCc1c(-c2ccc(F)cc2)nc2cccc3c2c1CC3 587212130 DONJDFMIGQGLNT-UHFFFAOYSA-N 335.378 4.547 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(SC(C)C)cc1)O2 587409967 OUUGNHPMGPXCEP-GOSISDBHSA-N 327.449 4.784 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](C[C@H](C)c1ccc(C)o1)CC2=O 587487055 YLFBUVZYECBARM-JSGCOSHPSA-N 328.408 4.774 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(C)c3ncccc13)CC2=O 587490931 QAWBNEYVZISAKN-HXUWFJFHSA-N 347.414 4.908 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1csc(C(C)C)n1)CC2=O 587495893 VHFGRAOYISHUMC-LJQANCHMSA-N 345.464 4.805 0 1 EJAF O=C1C[C@H](c2cccc(N3CCCC3)c2)Oc2c1ccc1c2CCCC1 587515871 WQVLEWZKDARURH-JOCHJYFZSA-N 347.458 4.872 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(-c3nc4ccc(F)cc4s3)n1)O2 587873866 OLWBUCNDXDFBBW-UHFFFAOYSA-N 327.315 4.533 0 1 EJAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2cc(C)c(Cl)cc2[nH]1 587931011 QQJAQHWJDAWIBS-YJYMSZOUSA-N 326.827 4.979 0 1 EJAF COC(=O)c1ccc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c2c1 587962088 QTAVZTILMLSBNH-UHFFFAOYSA-N 342.398 4.607 0 1 EJAF CC/C(=C/c1nc2cc3c(cc2[nH]1)OCCCO3)c1ccc(C)cc1 587965732 DDWLYRSRIOWPAU-PTNGSMBKSA-N 334.419 4.983 0 1 EJAF CCOC(=O)Cc1ccc2nc(/C=C(\CC)c3ccc(C)cc3)[nH]c2c1 587968967 XILYBAYKMPHMEB-SAPNQHFASA-N 348.446 4.928 0 1 EJAF NC(=O)N1CCc2sccc2[C@@]12CC[C@H](c1ccc(Cl)cc1)C2 962705889 HLUQTEYMXUGZBL-UGSOOPFHSA-N 346.883 4.501 0 1 EJAF O=C(Nc1cccnc1)c1ccccc1OCc1cccc(Cl)c1 1857606977 LYYMFSMGRLZUTB-UHFFFAOYSA-N 338.794 4.566 0 1 EJAF CO[C@@H]1O[C@@H]2OC[C@H](CCC=C(C)C)[C@@H]3CCC(C)=CCC=C1[C@@H]23 2356460128 KAYSVGOCNJQKMY-UGKANONSSA-N 332.484 4.997 0 1 EJAF Cc1cc(N[C@@H](C)C(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1 13602474 VSAYGQZSNXOWNR-AWEZNQCLSA-N 343.423 4.810 0 1 EJAF O=C(CCCCCCc1ccccc1)c1ncc(-c2ncccn2)o1 13611958 WKSMLSANQBGGFS-UHFFFAOYSA-N 335.407 4.508 0 1 EJAF Cc1cc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2cc1C(=N)N 13864742 QRPASZARTYLGAR-UHFFFAOYSA-N 341.414 4.800 0 1 EJAF C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)Nc1cccnc1 26967965 SWYHIXTZTDSZEV-DKNARZCZSA-N 340.426 4.563 0 1 EJAF c1ccc2c(Cc3nsc(Cc4c[nH]c5ccccc45)n3)c[nH]c2c1 72126966 SXTYTGLLLMETRS-UHFFFAOYSA-N 344.443 4.682 0 1 EJAF Cc1cncc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1C 72177853 XPBWELPLFWRJQZ-UHFFFAOYSA-N 339.402 4.785 0 1 EJAF C[C@H]1[C@H](Nc2cc(-c3ccc(F)cc3)ncn2)C[C@@H]2C[C@H]1C2(C)C 82162439 MPVKJZAJQFSIBL-JWZBEHFJSA-N 325.431 4.765 0 1 EJAF c1ccc([C@@H]2CN(C3CCCCC3)C[C@H]2NC2CCCCC2)cc1 96926833 MHFNWFZVGGLZEM-FCHUYYIVSA-N 326.528 4.709 0 1 EJAF CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H](C)CCOC=O 238783874 QIBTZMCMLWXUSJ-QLAGNHFFSA-N 336.516 4.735 0 1 EJAF Cc1ccc2c3c(cc(CC(F)(F)F)nc13)-c1ccccc1C2=O 586992027 CGVDJCBWDANMSQ-UHFFFAOYSA-N 327.305 4.859 0 1 EJAF O=C(O)c1ccc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2c1 587051435 SLKLPYUBDNBXPK-ZJUUUORDSA-N 347.201 4.839 0 1 EJAF Clc1c[nH]c2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)nc-2n1 587052195 YFTSFPVISRMESJ-RNFRBKRXSA-N 339.613 4.536 0 1 EJAF Clc1cc2ccc(-c3nc4ccc5ncccc5c4[nH]3)cc2cn1 587085154 MFCPZBXKDPWNIM-UHFFFAOYSA-N 330.778 4.980 0 1 EJAF O=C1C[C@@H](Cc2cccc(Cl)c2)Oc2c1ccc1c2CCCC1 587500667 MZNYNEQJHMJRQK-MRXNPFEDSA-N 326.823 4.795 0 1 EJAF Cc1nn(C(C)C)c(C)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587515325 KNBXEJGLQZXQSP-IBGZPJMESA-N 338.451 4.666 0 1 EJAF O=C1C[C@H](c2ccc3cnccc3c2)Oc2c1ccc1c2CCCC1 587516786 ZSKPBSBFDGIXJX-OAQYLSRUSA-N 329.399 4.820 0 1 EJAF O=C1C[C@H](c2n[nH]cc2-c2ccccc2)Oc2c1ccc1c2CCCC1 587528199 XYBOODGXGDSTAJ-HXUWFJFHSA-N 344.414 4.662 0 1 EJAF CCOC(=O)c1ccc2nc([C@H](CC)O[C@H]3CCC[C@@H](C)C3)[nH]c2c1 587952744 WONDRARSTYOHQX-XUWXXGDYSA-N 344.455 4.786 0 1 EJAF C[C@@H]1[C@H]2Cc3ccc(Nc4cccnc4)cc3[C@@]1(C)CCN2CC1CC1 1857645869 OHSQUTOUXRPUSB-AVIJNYRZSA-N 347.506 4.759 0 1 EJAF CCOC(=O)c1cc2c(C(F)(F)F)cc(-c3ccccc3)nc2o1 8578349 VXUKSSUTHOSXEP-UHFFFAOYSA-N 335.281 4.690 0 3 EJAF CCc1ccc([C@@H](O)c2nc(-c3ccccc3C(F)(F)F)c[nH]2)cc1 61903239 OEEWXGUKIPWAGE-QGZVFWFLSA-N 346.352 4.740 0 3 EJAF CCOP(=O)(OCC)c1c2c(cc3ccc(Cl)cc13)CCC2 206060528 GCZLAGKBSIULMR-UHFFFAOYSA-N 338.771 4.873 0 3 EJAF Nc1cc(-c2ccc(Cl)c(Cl)c2)nn1-c1ccc(F)cc1F 2523104 WMPKWAWKNHNAQW-UHFFFAOYSA-N 340.160 4.707 0 1 EJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC1CC1 25962991 POSDCFGKQJATFR-MOQAAOHWSA-N 330.512 4.858 0 1 EJAF CC(C)c1noc([C@@H]2[C@@H](c3ccc(Cl)cc3)C[C@@H]3CC[C@H]2N3C)n1 26728621 ZHQNCBQDCXZZPA-YLFCFFPRSA-N 345.874 4.580 0 1 EJAF Cc1c(C2CCN(Cc3ccccc3)CC2)n[nH]c1-c1ccccc1 28265074 PJMOAMQVWVRXEQ-UHFFFAOYSA-N 331.463 4.765 0 1 EJAF O=C(Nc1oc(-c2ccccc2)nc1-c1ccccc1)c1ccco1 35275062 GBTMJQVREIDPRQ-UHFFFAOYSA-N 330.343 4.854 0 1 EJAF O=C1[C@H](c2ccccc2)C[C@@H](c2ccccc2)C(=O)N1c1ccccc1 73198966 UFQHEQWTSJUGET-SFTDATJTSA-N 341.410 4.518 0 1 EJAF Cc1ccc([C@H]2Nc3ccccc3C(=O)N2C2CCCCC2)s1 95584884 XGTQNWYDCMTLQL-SFHVURJKSA-N 326.465 4.956 0 1 EJAF Cc1nc2cccc(-c3cc4c([nH]3)CCCC4=O)c2nc1NC(C)(C)C 206134358 PDIITFZVMNMSSW-UHFFFAOYSA-N 348.450 4.663 0 1 EJAF c1ccc(OCCCN2[C@H]3CC[C@H]2c2c([nH]c4ccccc24)C3)cc1 253636340 JSTVGIPYYFTPBE-KKSFZXQISA-N 332.447 4.699 0 1 EJAF CCN(C(C)=O)c1ccc2c(CCc3c[nH]c4ccccc34)c[nH]c2c1 299822243 HXFHWYCFJKTVCH-UHFFFAOYSA-N 345.446 4.807 0 1 EJAF Nc1sc(CCc2ccccc2)cc1C(=O)c1ccc(Cl)cc1 299825806 KAEQJAWMTJASKX-UHFFFAOYSA-N 341.863 5.000 0 1 EJAF Fc1cccc(O[C@@H](CC2CNC2)c2ccc(Cl)c(Cl)c2)c1 299840727 ZEMHRXZHHOGKCW-KRWDZBQOSA-N 340.225 4.862 0 1 EJAF Oc1nc(CNc2ccccc2)nc2sc3c(c12)CCCCCC3 473084585 SEIRQBKEKXOIEE-UHFFFAOYSA-N 339.464 4.668 0 1 EJAF Cc1ccc(-c2cc3nc(-c4ccc(Cl)cc4)cc(N)n3n2)cc1 473129476 HCVPRNSXCUCHAB-UHFFFAOYSA-N 334.810 4.607 0 1 EJAF Cc1cnc(Cl)c2nc(-c3ccc(-c4nccs4)s3)[nH]c12 587024112 VYJNOTIDUWDNHI-UHFFFAOYSA-N 332.841 4.772 0 1 EJAF COc1ccc2nc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)sc2c1 587035819 UFPIABXTDFVCGO-UHFFFAOYSA-N 349.337 4.867 0 1 EJAF FC(F)(F)c1cc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c2cc1Cl 587093003 JFWYVSJJADBQCZ-WHFBIAKZSA-N 328.643 4.901 0 1 EJAF Clc1ccccc1-n1cc(-c2cc3c4c(cccc4n2)CC3)cn1 587209760 WNXMUZZIOZCBTG-UHFFFAOYSA-N 331.806 4.840 0 1 EJAF CC(C)(C)C(=O)Nc1cccc(-c2nc3ccc4ncccc4c3[nH]2)c1 587242552 VTQYWFMJKZRVMG-UHFFFAOYSA-N 344.418 4.763 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCc3ccc(C(C)C)cc31)O2 587408624 RBDHFHUOYNSMAD-QFIPXVFZSA-N 335.447 4.898 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(Cl)c(OC)c1)CC2=O 587459267 HINMESRVNDSEEA-QGZVFWFLSA-N 346.810 4.713 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)cc(C)c1OC)CC2=O 587485015 XVMFRZZYFMCCAJ-LJQANCHMSA-N 340.419 4.677 0 1 EJAF Cc1c(Cl)ccnc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587503942 HLPSWDQZHBAQPS-HXUWFJFHSA-N 341.838 4.803 0 1 EJAF COc1ccc(-c2[nH]c3cc(F)ccc3c2C(=O)C(F)(F)F)cc1 587633943 PCPVDEJBURWUAL-UHFFFAOYSA-N 337.272 4.728 0 1 EJAF O=C(O)CCCCCCCCCCCCc1nc2ccnc(O)c2[nH]1 587957866 YCABMKOVQMVVMJ-UHFFFAOYSA-N 347.459 4.582 0 1 EJAF Cc1c(F)ccc2c1[C@](C)([C@@H]1C[C@@H]1c1ccc(Cl)cc1)NCC2 962095124 VVRFKERFYHGCLK-HLIPFELVSA-N 329.846 4.952 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc3c(F)cccc3[nH]2)N1 962939823 BYDKVCDTWXRYBS-LAJNKCICSA-N 333.410 4.802 0 1 EJAF CCO[P@@](=O)(CC)c1ccc2oc(-c3ccc(F)cc3)nc2c1 1911578558 NQUPOKARLMQCBY-QHCPKHFHSA-N 333.299 4.594 0 1 EJAF CO[C@@H]1C[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]2(C)c2ccc(O)c(C(C)C)c21 2356669143 NZLPMABGNQUXBT-ALGWMNEGSA-N 346.467 4.756 0 1 EJAF CCc1ccc([C@H](O)c2nc(-c3ccc(C(F)(F)F)cc3)c[nH]2)cc1 61929851 OOTSNCPHZLCRSC-KRWDZBQOSA-N 346.352 4.740 0 3 EJAF COc1ccc(Nc2nccc3[nH]c(-c4ccccc4OC)cc23)cc1 74387135 NHOVIHVJKAZGTA-UHFFFAOYSA-N 345.402 4.991 0 3 EJAF C[C@@H](CCCc1cccc(OCc2ccc3ccccc3n2)c1)C(=O)O 26308 GNOXHZLWUGJLFH-INIZCTEOSA-N 349.430 4.857 0 1 EJAF CCCCNC(=O)c1c(C(C)(C)C)noc1-c1ccc(OCC)cc1 2483340 QRLIFICPQHPLSS-UHFFFAOYSA-N 344.455 4.568 0 1 EJAF O=Cc1coc2ccc(-c3ccc(-c4ccccc4)cc3)cc2c1=O 13536424 QOBBBRPQAGZNPK-UHFFFAOYSA-N 326.351 4.940 0 1 EJAF CC(C)c1ccc(O[C@@](C)(Cc2ccc(Cl)cc2)C(=O)O)cc1 13604775 RHCJJFBISKPVOQ-IBGZPJMESA-N 332.827 4.928 0 1 EJAF O=P(O)(O)[C@@H](Cc1ccc(-c2ccccc2)cc1)c1ccccc1 26847221 OAYLEPVOIZMOBV-FQEVSTJZSA-N 338.343 4.815 0 1 EJAF CCCC/C(=C\C(=O)O)c1cc(OC)c(O)c2c(CC)cccc12 27524383 PDGGZVLBNMDZGY-SDNWHVSQSA-N 328.408 4.775 0 1 EJAF CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)NOC 29563620 DEHCOVPAEXDTJB-KPMWKZHNSA-N 349.515 4.781 0 1 EJAF CCCCCn1c(C2CC2)nc2c(NCc3ccccc3C)ncnc21 82180529 ARPFRZWCDDUMNZ-UHFFFAOYSA-N 349.482 4.814 0 1 EJAF CC[C@@H](C)Sc1nc([C@@H](C)c2c(F)cccc2Cl)cc(=O)[nH]1 169352183 UCGXJMVVNWCIMH-NXEZZACHSA-N 340.851 4.605 0 1 EJAF COc1cc2nc([C@@H]3SCCc4sccc43)[nH]c2cc1Cl 587036557 GCXDOKNFLWFWNQ-CQSZACIVSA-N 336.869 4.665 0 1 EJAF Cn1cc(-c2nc3cccc(C(F)(F)F)c3[nH]2)c(C(F)(F)F)c1 587113771 ZXMXCYOCFYGKNW-UHFFFAOYSA-N 333.235 4.606 0 1 EJAF Fc1ccc(-n2cnc3ccccc32)c(-c2nc3ccc(F)cc3[nH]2)c1 587159459 QLMMASUFBVBVPN-UHFFFAOYSA-N 346.340 4.847 0 1 EJAF Cc1c(-c2nc3cncc(Cl)c3[nH]2)cc(-c2ccc(F)cc2)n1C 587165814 KYQXIXDOPVMCHU-UHFFFAOYSA-N 340.789 4.731 0 1 EJAF CSc1ccc2nc([C@@H](C(C)C)N(C)C(=O)OC(C)(C)C)[nH]c2c1 587198063 SGEJFFXWAAZGFR-OAHLLOKOSA-N 349.500 4.849 0 1 EJAF Nc1cc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)c2ccccc2c1 587251469 FLQOBIJNWYXSLC-UHFFFAOYSA-N 343.308 4.864 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc3cccc4c3c1CC4)O2 587406644 TUMDNKCVTMYDQU-QHCPKHFHSA-N 343.426 4.710 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cnc(CC(C)C)s1)CC2=O 587498110 YQOGLYBZSCCBME-INIZCTEOSA-N 345.464 4.706 0 1 EJAF Cc1[nH]c2cc(F)ccc2c1C(=O)Nc1cccc(Br)c1 587632068 DDIFOZKYRUCVSY-UHFFFAOYSA-N 347.187 4.630 0 1 EJAF CC(C)C1(C(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587811765 HBQNSIXYTPBWDL-NSHDSACASA-N 328.269 4.630 0 1 EJAF C/C=C/[C@]1([C@H](C)CC)N[C@H](C)Cc2ccc(F)c(Br)c21 587812580 JFSMUYSSAOLYKB-DYWHPEBSSA-N 340.280 4.940 0 1 EJAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2cc(C)c(F)cc2[nH]1 587925976 DUDCWYOHYRMXEV-ZDUSSCGKSA-N 328.387 4.570 0 1 EJAF CCOc1cccc2[nH]cc([C@@H]3N[C@H]4CC[C@H]4c4ccc(OC)cc43)c12 962997107 QNLCOQXGEKTTPB-LZFQIVBZSA-N 348.446 4.514 0 1 EJAF Cc1ccc2c(c1O)[C@]1(C)CC[C@@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]1C2 2356657701 QLLVZMNPEACNBC-KXIGMZGYSA-N 328.496 4.729 0 1 EJAF Cc1ccc2cc3cc(C(=O)N(C)Cc4ccccc4)oc3nc2c1 428974 DXUOGNPEBPRZJN-UHFFFAOYSA-N 330.387 4.562 0 1 EJAF c1ccc([C@H]2N3CCCC[C@@H]3[C@@H]3c4[nH]c5ccccc5c4CCN23)cc1 19318913 IVCBTXQYHREPNE-MZYLBHOOSA-N 343.474 4.634 0 1 EJAF Clc1ccc(CNc2c(-c3ccccc3)nc3ncccn23)cc1 21631452 YGRIGMQIOCVMQP-UHFFFAOYSA-N 334.810 4.662 0 1 EJAF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC=C2c1c[nH]cn1 26996281 XPCUCVWOJYDNON-FBPWQFGJSA-N 336.479 4.935 0 1 EJAF CCCC(=O)N(c1ccc(Cl)c(Cl)c1)[C@H]1CCC[C@@H]1N(C)C 28235710 ZKLIUIHGSFOUDG-HOTGVXAUSA-N 343.298 4.609 0 1 EJAF CC(C)C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O 28239775 PLDZQQLRTQORGR-KRWDZBQOSA-N 326.827 4.544 0 1 EJAF CC(C)=CCc1c(O)c(C)cc2c1O[C@H]1c3ccc(O)cc3OC[C@@H]21 59204705 ZEHIHNBSUKPKMF-PXNSSMCTSA-N 338.403 4.525 0 1 EJAF in-vitro CC(C)Nc1ncc(-c2cc(-c3ccccc3Cl)ncn2)s1 64539781 RCFOEJONWGDCGL-UHFFFAOYSA-N 330.844 4.741 0 1 EJAF COc1ccc(C(=O)c2coc3c(Cl)cc(O)c(Cl)c23)cc1 72178415 CXIBUJCGHIMBBF-UHFFFAOYSA-N 337.158 4.685 0 1 EJAF Fc1ccc(Nc2ccc3c(C4CCNCC4)c[nH]c3c2)cc1F 144864545 JXMWDPBTTMKMFR-UHFFFAOYSA-N 327.378 4.657 0 1 EJAF COC(=O)C[C@H](C)CC[C@@H]1[C@@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 238750571 GOECIRGMYVJNBS-ZUKOONMSSA-N 338.532 4.959 0 1 EJAF CCCCC[C@H](O)CCC[C@@H](CCCCCCC(=O)O)[C@H](C)O 256079290 OXFVCLCKIBGWLC-KSZLIROESA-N 330.509 4.520 0 1 EJAF Cn1c2ccccc2c2cc(-c3noc(-c4ccc(O)cc4)n3)ccc21 473146094 CQCNIUALDIQYPU-UHFFFAOYSA-N 341.370 4.754 0 1 EJAF Cc1nc(-c2c[nH]cc2-c2nc3ccc(Cl)c(C)c3[nH]2)cs1 587020529 AYMFUQQEFRGFBH-UHFFFAOYSA-N 328.828 4.952 0 1 EJAF Clc1nc(-c2nc3nccc(Cl)c3[nH]2)ccc1-c1ccccc1 587083741 IYRKELTVYPBNPN-UHFFFAOYSA-N 341.201 4.994 0 1 EJAF Fc1ccc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc2c1F 587084914 JELLYXLUKZDTHG-UHFFFAOYSA-N 342.736 4.619 0 1 EJAF CC[C@H](Oc1ccccc1F)c1nc2cccc(Br)c2[nH]1 587155029 IKKSEJXYAIUDNX-ZDUSSCGKSA-N 349.203 4.995 0 1 EJAF O=C(c1ccc(-c2csnn2)cc1)c1coc2ccc(Cl)cc12 587279523 XMLHMHJKSOELHO-UHFFFAOYSA-N 340.791 4.836 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1ccc(-c4cccs4)cc1)[C@@H](C2)C3=O 587449099 DXCMLYZVFHJMLZ-KKSFZXQISA-N 348.423 4.912 0 1 EJAF CCC(CC)c1ncc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)s1 587453539 XCIKQBAAYOUNCI-FZKQIMNGSA-N 343.448 4.544 0 1 EJAF C[C@@]1(CCc2ccc(O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587531847 IEBKENUICRLOJH-JOCHJYFZSA-N 336.431 4.628 0 1 EJAF CCc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587602288 JCRDHCLUBPLXPZ-DENIHFKCSA-N 346.382 4.658 0 1 EJAF CCOc1ccc(OCC)c(-c2nc3cnc4ccccc4c3[nH]2)c1 587778008 GZASWSPYXFUGKI-UHFFFAOYSA-N 333.391 4.576 0 1 EJAF Clc1cc2nc(Cc3ccccc3Oc3ccccc3)[nH]c2cn1 587948793 IQPDMAZZDOVRJH-UHFFFAOYSA-N 335.794 4.994 0 1 EJAF COc1ccc2c(c1)[C@]1(CCCC[C@@H]1C(=O)C(C)C)N(C(C)C)CC2 962091605 OONHHFGYPSHUFD-DENIHFKCSA-N 343.511 4.572 0 1 EJAF CC[C@@H](Nc1ccc2c(c1)N(C1CC1)[C@H](C)C(=O)N2C)c1ccccc1 1857750044 VHGHETCHQBYUOQ-DNVCBOLYSA-N 349.478 4.584 0 1 EJAF Cc1ccccc1-c1c[nH]c([C@@H](O)c2c(C)ccc3ccccc23)n1 61906188 UARITQGVQLOWGV-NRFANRHFSA-N 328.415 4.928 0 3 EJAF Cc1ccc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)cc1 13828551 PWKYKWVZXUHPPF-UHFFFAOYSA-N 344.418 4.822 0 1 EJAF CN(c1cccc(Br)c1)c1ncnc2ccc(Cl)cc12 49244623 TYQTYASTVWWVDR-UHFFFAOYSA-N 348.631 4.814 0 1 EJAF O=C1N(c2ccc3ccccc3c2)CCN1c1cnccc1C1CC1 144264508 CLXFWWUVAHRQGQ-UHFFFAOYSA-N 329.403 4.559 0 1 EJAF Cc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)O 145686691 HYJDKBZVTDLBMB-UHFFFAOYSA-N 328.371 4.904 0 1 EJAF O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCO4)cc3)c(F)c12 216025242 XANBCDLZBSUHSG-HNNXBMFYSA-N 343.329 4.663 0 1 EJAF CCc1cc([C@H]2[C@H](c3ccc(Cl)cc3)C[C@H]3CC[C@H]2N3C)on1 253825407 ZJSJRAMPYCUPKH-NTDBWNAOSA-N 330.859 4.624 0 1 EJAF O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2cc(O)ccc2c1 299867010 PQXAJZYQQYEUQE-UHFFFAOYSA-N 331.293 4.817 0 1 EJAF O=C1c2ccccc2-c2cc([C@@H]3C[C@H]4C=C[C@H]3C4)nc3ccc(O)c1c23 586992759 ZGPIEPWGEAGJGB-HEHGZKQESA-N 339.394 4.831 0 1 EJAF Cc1nccc2[nH]c(-c3cnc4ccc(C(F)(F)F)cc4c3)nc12 587111378 FYTPRBVAGUBSTL-UHFFFAOYSA-N 328.297 4.500 0 1 EJAF CNc1cccc(-c2cccc(-c3nc4cc5c(cc4[nH]3)OCO5)c2)c1 587233626 UQOYKSSJPYNYKX-UHFFFAOYSA-N 343.386 4.667 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1sccc1C)O2 587409561 IDZQHNZLXLTURY-NRFANRHFSA-N 349.455 4.856 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(c1ccccc1C1CCC1)[C@@H](C2)C3=O 587446121 UHICWHWDIDJHQG-PGRDOPGGSA-N 334.415 4.626 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(C)cnc1Cl)CC2=O 587459657 FFYWXAIYEPVHOZ-LJQANCHMSA-N 345.826 4.582 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ncc(Cl)cc1C)CC2=O 587463638 WMWZUQXIRVEQCP-LJQANCHMSA-N 345.826 4.582 0 1 EJAF O=C1C[C@H](c2cccc(OCCF)c2)Oc2c1ccc1c2CCCC1 587504499 JDJWOFAXGPPGCX-HXUWFJFHSA-N 340.394 4.620 0 1 EJAF O=C1C[C@@H](c2occc2Br)Oc2c1ccc1c2CCCC1 587506359 XIQDGOOCLNZWLK-HNNXBMFYSA-N 347.208 4.627 0 1 EJAF CN(C)/C=C/[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587511717 NAEFRFMCGYHOSO-WOOPDLCSSA-N 347.458 4.501 0 1 EJAF C[C@]1(c2cccc3cc[nH]c23)CC(=O)c2ccc3c(c2O1)CCCC3 587526327 QPVZDHVANDYMCV-JOCHJYFZSA-N 331.415 4.927 0 1 EJAF Cc1[nH]c2ccc(F)c(Cl)c2c1CN(C)C(=O)OC(C)(C)C 587630999 UGVSOHQTMUJFLU-UHFFFAOYSA-N 326.799 4.636 0 1 EJAF COc1ccc2c(c1)CCC=C2Cc1nc2cc(Cl)c(F)cc2[nH]1 587934245 GIZFFFCAFUOOFK-UHFFFAOYSA-N 342.801 4.936 0 1 EJAF CC(C)=CCC/C(C)=C/c1nc2ccc(CN3CCOCC3)cc2[nH]1 587967097 HBKSBQQRLJZMBL-GHRIWEEISA-N 339.483 4.545 0 1 EJAF CN1c2ccc(O)cc2CN(Cc2ccccc2)[C@H]1c1ccccc1 653722830 HLMXMLZTJSAWHE-QFIPXVFZSA-N 330.431 4.543 0 1 EJAF CCOC(=O)CCCCC[C@]1(C(C)C)NCCc2ccc(F)c(C)c21 962094627 UAHZDMGNXSWOIC-OAQYLSRUSA-N 349.490 4.645 0 1 EJAF COc1ccc2c(c1)[C@](CCc1ccccc1)(C1CC1)N[C@@H]1CC[C@@H]21 962998277 UGYMSCKYDOIGEW-WWNPGLIZSA-N 333.475 4.783 0 1 EJAF CC[C@H](C)C=CC=C(C)C[C@H](C)C=CC=C[C@H]1OC(=O)C=C[C@]1(C)O 2356594407 TZKWUDHMMMXQDI-IKLNAOFOSA-N 344.495 4.906 0 1 EJAF CC(C)Cc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1 13834940 RAGSYSHCQRKBJK-UHFFFAOYSA-N 334.467 4.814 0 1 EJAF O=C(Nc1ccccc1)N1CCc2sccc2[C@H]1c1ccccc1 52685614 HHIAUFKPFQHAOW-LJQANCHMSA-N 334.444 4.928 0 1 EJAF C[C@@H](CC[C@@]1(C)[C@H](C)CC[C@@]2(C)[C@H](C(=O)O)CCC[C@H]12)CC(=O)O 70454404 NDZGOTBFXVTQGP-ODSSTKGDSA-N 338.488 4.821 0 1 EJAF biogenic,in-vitro COc1cccc(/C=C/c2n[nH]c3cc(-c4ccncc4)ccc23)c1 166994010 OGXAUYJGBCTBHK-VMPITWQZSA-N 327.387 4.804 0 1 EJAF Cc1cn(Cc2cccc(Cl)c2Cl)c2cc(CC(=O)O)ccc12 205665703 UBMICDDRDLGWNG-UHFFFAOYSA-N 348.229 4.932 0 1 EJAF C[C@H](C(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@]12C 253915773 NPBNRBWMDNZEBN-KDPCTZAWSA-N 346.511 4.647 0 1 EJAF COc1cc(/C=C/c2nc3cccc(F)c3[nH]2)ccc1Br 586975758 FRBJBYJRBOSEIR-SOFGYWHQSA-N 347.187 4.644 0 1 EJAF FC(F)c1nc(-c2ccccc2)sc1-c1nc2cccnc2[nH]1 587129467 ZNAJFTHIGCGJER-UHFFFAOYSA-N 328.347 4.686 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cc(F)ccc2C[C@@H]1C 587472609 RZTFCSRBSUNOMR-LAJNKCICSA-N 340.394 4.537 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](CC[C@@H]1C[C@H]3CC[C@H]1C3)CC2=O 587484592 SWMBYRUXXZFORW-JONQDZQNSA-N 328.452 4.895 0 1 EJAF CO[C@@H](C)c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587522357 LKFQLXZRPHKGLT-LHSJRXKWSA-N 336.431 4.979 0 1 EJAF O=C1C[C@@H](c2cc3ccncc3s2)Oc2c1ccc1c2CCCC1 587534974 GWGXWOQKPJRCRV-KRWDZBQOSA-N 335.428 4.882 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC2CCC2)N1 587813430 CSIHYUJYGWAZRJ-HWPZZCPQSA-N 326.253 4.528 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCC3(CC3)CC2)N1 587816712 BYPHLQKODVPLQE-NSHDSACASA-N 338.264 4.672 0 1 EJAF COC(=O)c1cc(Cl)c2[nH]c(CC3CCC(C)(C)CC3)nc2c1 587963554 OJJWZTUUFXMLFG-UHFFFAOYSA-N 334.847 4.762 0 1 EJAF O=C(c1ccc(F)c(O)c1)c1cccc(-c2ccc(F)c(Cl)c2)n1 1772610289 OSEYMSKBBXVHMZ-UHFFFAOYSA-N 345.732 4.617 0 1 EJAF CC(C)NCc1cc(-c2ccccc2F)n2c1cnc1ccccc12 1857638084 FXQYBZYNYHIVKE-UHFFFAOYSA-N 333.410 4.792 0 1 EJAF Cc1cccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)c1C 201456752 FDJZLXJHOAKRDE-UHFFFAOYSA-N 327.383 4.767 0 3 EJAF CCc1noc(CC)c1CCCCCCOc1ccc(OC)cc1 27863483 BXGAYMPDXZOXKS-UHFFFAOYSA-N 331.456 4.990 0 1 EJAF Cc1cc(Nc2cc(C3CC3)n[nH]2)nc(Nc2ccccc2Cl)n1 38214425 XGKDRCPNZYEWSL-UHFFFAOYSA-N 340.818 4.526 0 1 EJAF CCc1ccc(-c2cc(=O)c3c(O)c(CC)c(O)c(CC)c3o2)cc1 40939526 VGBKSMKHOIYMSF-UHFFFAOYSA-N 338.403 4.558 0 1 EJAF Cc1c/c(=N\C(=O)Nc2cccc(Cl)c2Cl)c2ccccc2[nH]1 45168446 SNNOGMLIXXEHLG-UHFFFAOYSA-N 346.217 4.916 0 1 EJAF FC(F)(F)c1ccc(O[C@H](Cn2ccnc2)c2ccccc2)cc1 49802577 DPORDIXTZFLLFR-QGZVFWFLSA-N 332.325 4.722 0 1 EJAF Cc1ccccc1CNc1cc(Oc2cccc3cccnc23)ncn1 82068397 VXQYRLVGDLHETA-UHFFFAOYSA-N 342.402 4.738 0 1 EJAF CCOC(=O)/C(=C/Nc1ccc(F)cc1F)c1ccc(Cl)cc1 101645856 YWPDHOMNNTVPQU-GXDHUFHOSA-N 337.753 4.634 0 1 EJAF CC[C@@]1(C)Oc2c(NC(=O)c3cccnc3Cl)cccc2[C@H](C)O1 103185807 ZYNSABAKIVOKFP-BBATYDOGSA-N 346.814 4.584 0 1 EJAF O=C(c1ccc(O)cc1)c1ccc(Sc2cccc(O)c2)s1 169325736 DNFHYOQFRSFKFW-UHFFFAOYSA-N 328.414 4.542 0 1 EJAF C=C/C(C)=C/[C@@]1(C)SC(=O)[C@H](CCc2ccc(Cl)cc2)C1=O 169693639 WONGNGQOBDPUJJ-GNDWGAAVSA-N 334.868 4.622 0 1 EJAF Oc1cc(O)c([C@H](O)CCCCCCCCc2ccccc2)c(O)c1 238750840 HOGKFHXABJYZNO-GOSISDBHSA-N 344.451 4.810 0 1 EJAF c1ccc(-n2c(C[C@@H]3CCCN4CCCC[C@H]34)nc3ccccc32)cc1 299831955 PFHCXDJMWPEVPE-GHTZIAJQSA-N 345.490 4.833 0 1 EJAF COC(=O)c1cc(Cl)c2nc(-c3ccc(C4CCC4)cc3)[nH]c2c1 586881343 UDGMZMHOGMFDFV-UHFFFAOYSA-N 340.810 4.937 0 1 EJAF COc1cc2nc([C@@H](C)Oc3ccc(Cl)cc3C)[nH]c2cc1OC 587067767 OKGHMYUBDCWOIK-LLVKDONJSA-N 346.814 4.682 0 1 EJAF Cc1onc(-c2nc3ccccc3[nH]2)c1COc1ccc(Cl)cc1 587076865 XNJSDKMAQKJNCD-UHFFFAOYSA-N 339.782 4.759 0 1 EJAF Cc1c(-c2nccs2)nc2cccc3c2c1-c1ccccc1C3=O 587208165 MOAMCOMODWBRQN-UHFFFAOYSA-N 328.396 4.878 0 1 EJAF CC1([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CCCCC1 587602683 KXXXPAWDDFJNGO-YLJYHZDGSA-N 338.403 4.693 0 1 EJAF Cc1c(C2=C(N=O)Sc3ccccc3N2)cnn1-c1ccccc1 1772570904 PBUCHJVNSJKLEU-UHFFFAOYSA-N 334.404 4.791 0 1 EJAF CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC[C@]4(C)OCCC[C@H]4[C@H]3CC[C@@H]2C1 2356345633 WIXLMLSHJRVECU-YJUFFEMBSA-N 334.500 4.730 0 1 EJAF COc1ccc2c(c1CC=C(C)C)O[C@@H]1c3ccc(O)cc3OC[C@@H]21 1653287 ZFUZIYGRFSXEIQ-LAUBAEHRSA-N 338.403 4.519 0 1 EJAF biogenic O=C(Nc1ccc2nc(-c3ccccc3)cn2c1)Oc1ccccc1 13219851 OHJQGUHKCHBHLC-UHFFFAOYSA-N 329.359 4.612 0 1 EJAF CC[C@@H](C(=O)Nc1ccc(CCCC(=O)O)cc1)C1CCCCC1 26572821 CRNNQACKBNUWTH-GOSISDBHSA-N 331.456 4.639 0 1 EJAF CC(C)OC(=O)[C@@H](C)c1ccc2c(c1)SC[C@H]1CCCC[C@@H]1C2=O 27556268 FNHSFAAMNJNJSV-IMJJTQAJSA-N 346.492 4.837 0 1 EJAF Cc1ccc(OC(=O)c2ccccc2)c(C(=O)c2cccc(F)c2)c1 28713807 XAASFIQXPHBXLW-UHFFFAOYSA-N 334.346 4.584 0 1 EJAF Cn1c(-c2ccccc2Cl)nnc1-c1ccccc1Br 29042591 DJHDWMXPENBKGA-UHFFFAOYSA-N 348.631 4.565 0 1 EJAF Cc1cccc(-c2nnc(-c3cccc(NC(=O)c4ccco4)c3)o2)c1 84654477 HVUXYLLWQLSIMW-UHFFFAOYSA-N 345.358 4.557 0 1 EJAF c1cncc(C(Cc2ccccc2-c2ccncc2)c2cccnc2)c1 117923966 CITXEDFEYAKZMY-UHFFFAOYSA-N 337.426 4.913 0 1 EJAF Cc1nc(N(C)c2ccccc2)c2[nH]cc(Cc3ccccc3)c2n1 169330147 YOJVEHUQBRDQQF-UHFFFAOYSA-N 328.419 4.625 0 1 EJAF Cc1ccc2nc(-c3cccc(OCc4csc(C)n4)c3)[nH]c2c1 587020054 FAWWQHVVQIJDGH-UHFFFAOYSA-N 335.432 4.882 0 1 EJAF C[C@H]1CCc2sc(-c3nc4ncc(C(F)(F)F)cc4[nH]3)cc2C1 587033798 MXOXBVVHLHKCIB-QMMMGPOBSA-N 337.370 4.830 0 1 EJAF Cc1cc(Cl)cc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c12 587091226 HCCVXXOVTITQOR-UHFFFAOYSA-N 341.720 4.528 0 1 EJAF CC(C)C1(C(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587353563 LHLGIBGLOJLIGD-IBGZPJMESA-N 342.410 4.941 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(C1CCC(F)(F)CC1)CC2=O 587465983 KVTUEVJSROKMRE-GOSISDBHSA-N 338.394 4.894 0 1 EJAF Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(C)c(N)c2)n1 653760507 IKZTXTHSCGYXJX-HXUWFJFHSA-N 344.462 4.832 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@]12CCCCC[C@H](C(=O)O)C2 963226813 HUNFRYZYSREGFA-PLMTUMEDSA-N 329.484 4.594 0 1 EJAF NC(=S)c1cccc(-c2cn(CC3CCCC3)c3cc(N)ccc23)c1 1857582378 HWOFGEHMUVGIAV-UHFFFAOYSA-N 349.503 4.715 0 1 EJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)c3cocc3CC[C@H]21 2356467241 IGYDONOPDSVEGH-JZTRKIHISA-N 330.468 4.879 0 1 EJAF FC(F)(F)c1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1 3815336 JCCYHFCPFOFIMP-UHFFFAOYSA-N 332.329 4.599 0 1 EJAF CN1Cc2ccccc2[C@@H](c2ccccc2)N=C1COc1ccccc1 13600229 MYIYFLFPWMHKLT-HSZRJFAPSA-N 342.442 4.699 0 1 EJAF Cc1c(O)c2ccccc2c2c1sc(NCCc1ccccc1)[n+]2C 27731043 JUYUFLUDXMRTRT-UHFFFAOYSA-O 349.479 4.548 0 1 EJAF C/C=C(\C=C(C)\C=C\CC/C=C(\C)C(=O)OC)C(=O)OC(C)(C)C 28377951 QZPXYTSCYWDTMU-TUFAIYLKSA-N 334.456 4.676 0 1 EJAF Cn1cc[n+](C)c1/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 40393105 RLWMALZOEDKTBS-VMPITWQZSA-N 334.226 4.587 0 1 EJAF CCCCC[C@H](O)CCC[C@@H](CCCCCCC(=O)O)[C@@H](C)O 59903478 OXFVCLCKIBGWLC-KURKYZTESA-N 330.509 4.520 0 1 EJAF O=C(O)c1ccc2nc(Nc3cccc(Cl)c3)c3cccn3c2c1 96923836 QPTWSOZJLDQIPY-UHFFFAOYSA-N 337.766 4.583 0 1 EJAF CCOC(=O)C1=CN(Cc2ccccc2)C=C[C@H]1c1ccc(C)cc1 103079733 CEOBZWWFHPLLOX-FQEVSTJZSA-N 333.431 4.555 0 1 EJAF CCCC1(c2nc3c(Cl)c(Br)cnc3[nH]2)CCC1 586877621 HLVNKBLQDJIYDQ-UHFFFAOYSA-N 328.641 4.596 0 1 EJAF Cc1nc(-c2c[nH]cc2-c2nc3ccc4c(c3[nH]2)CCCC4)cs1 587021483 OCLOEYQYMMHJHR-UHFFFAOYSA-N 334.448 4.869 0 1 EJAF Clc1cccc(COc2ccc(-c3nc4ncccc4[nH]3)cc2)c1 587069017 CKAFCYPBLSBQSI-UHFFFAOYSA-N 335.794 4.857 0 1 EJAF O=C(O)c1cccc2nc(Cc3ccc(-c4ccccc4)c(F)c3)[nH]c12 587144837 CSRCWYIMXVDTBP-UHFFFAOYSA-N 346.361 4.658 0 1 EJAF Cc1ccc(/C=C/c2nc3cc(Br)c(C)nc3[nH]2)cc1F 587146592 RYUOVOKHKUCTQM-AATRIKPKSA-N 346.203 4.647 0 1 EJAF Cc1cccc(NC(=O)Cc2nc3cc4ccccc4cc3[nH]2)c1C 587238494 AKPAPHBKHUJZHS-UHFFFAOYSA-N 329.403 4.514 0 1 EJAF COc1ccc(Cl)c2c1CCN[C@@H]2C(C)(C)CCc1ccccn1 963260058 VUXBAHYFBNCJDM-IBGZPJMESA-N 344.886 4.589 0 1 EJAF c1ccc(-c2nc(C3CC3)cc([C@@H]3COC4(CCCCC4)O3)n2)cc1 1857548625 DRBDAVCYAJGMJY-IBGZPJMESA-N 336.435 4.769 0 1 EJAF COc1ccc(-c2cc3c(c4c2ccn4C)[C@H]2CC[C@H]3O2)cc1OC 103118088 QNJNBIAFIWDPCN-SJLPKXTDSA-N 335.403 4.769 0 3 EJAF CCCN1[C@@H]2CCC[C@@H]1CC(NC(=O)Nc1ccc(C(C)C)cc1)C2 1369999 NMJDXSNLCMCFEH-WOJBJXKFSA-N 343.515 4.727 0 1 EJAF Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1O 13837282 NLIFUYBSDQHKCX-UHFFFAOYSA-N 327.387 4.615 0 1 EJAF O=C(Nc1ccc(F)c(Cl)c1)N1Cc2cccn2-c2ccccc21 21533947 LTTANCTXORINKC-UHFFFAOYSA-N 341.773 4.822 0 1 EJAF O=C(O)c1ccc(Cc2cc(Cl)ccc2OCc2ccccc2)o1 29128673 BBYQSEMSUIWGHR-UHFFFAOYSA-N 342.778 4.801 0 1 EJAF c1ccc2c(c1)Cc1c(NC34CC5[C@@H](CCC[C@@H]5C3)C4)ncnc1O2 49808201 LZHQLRTYRYERPW-HSHIJAPFSA-N 333.435 4.554 0 1 EJAF CC(C)c1cccc(-c2ccc(C(F)(F)P(=O)(O)O)cc2)c1 96285000 IPGNFZOZYJUANB-UHFFFAOYSA-N 326.279 4.704 0 1 EJAF CN(C)c1ccc([C@H](C[C@H](N=O)c2ccncc2)c2ccccn2)cc1 169730235 WROCYBWIVUGGHR-FPOVZHCZSA-N 346.434 4.572 0 1 EJAF CCOCc1ccc(-c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)o1 586904107 ZNGAIWQTZNLOLV-UHFFFAOYSA-N 328.265 4.517 0 1 EJAF Cc1nc(C)c(Cc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)s1 587011342 GAFWYSMAZNQJNZ-UHFFFAOYSA-N 345.777 4.899 0 1 EJAF Cc1ccc(/C=C/c2nc3ccc(Br)c(O)c3[nH]2)cc1F 587146131 AMZRKTKAHZKSCV-QPJJXVBHSA-N 347.187 4.649 0 1 EJAF Cc1c(Cl)ccc2nc([C@H]3CCC[C@@H]3NC(=O)OC(C)(C)C)[nH]c12 587233637 UUWNAGPCICGXBK-AAEUAGOBSA-N 349.862 4.686 0 1 EJAF CC(C)=CCOc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587401017 UGPJAOSMDLONIZ-HXUWFJFHSA-N 337.419 4.629 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(F)c4ccccc14)[C@@H](C2)C3=O 587428324 NTBOFBGWQFFDQT-JTSKRJEESA-N 348.373 4.650 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(Cl)ccc1OC)CC2=O 587460963 IBXPUVBDTZRTTR-GOSISDBHSA-N 346.810 4.713 0 1 EJAF CC[C@@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601031 PYPLRLYXHXOEMA-OXJNMPFZSA-N 326.392 4.549 0 1 EJAF CCCC/C=C/[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587817423 BVZOJCOEUSZNSF-OPMWLILLSA-N 326.253 4.910 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C)C(C)(C)C)N1 587817903 FKRSJOIILPYPRA-FTGAXOIBSA-N 328.269 4.846 0 1 EJAF Cc1csc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587846429 HKJUGOLTMHPJJT-BJOHPYRUSA-N 340.261 4.582 0 1 EJAF COc1ccc([C@]2(C)NCCc3c(Cl)cc(Cl)cc32)c(C)c1 963120526 JGNPIBHJDFYJOR-SFHVURJKSA-N 336.262 4.720 0 1 EJAF CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC(C)=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1857623185 IQGZWLYDESGLID-LENYRCLYSA-N 330.512 4.905 0 1 EJAF COc1ccc(C[n+]2cc(-c3ccc(Cl)cc3)n3ccccc32)cc1 251471 XXRWKUWASDUWNH-UHFFFAOYSA-N 349.841 4.604 0 1 EJAF COc1ccc2c(c1)O[C@@H](c1ccccc1)[C@H](c1ccccc1)C2=O 1611231 SNLGVKZKFXEDMG-IRLDBZIGSA-N 330.383 4.795 0 1 EJAF c1ccc2c3c([nH]c2c1)C[C@H]1CC[C@@H]3N1CCCCc1nccs1 13861333 QQLXEKRGAGDWBA-KDOFPFPSSA-N 337.492 4.709 0 1 EJAF Fc1ccc(C(O[C@@H]2C[C@@H]3CC[C@H](C2)O3)c2ccc(F)cc2)cc1 100878439 IBEURBQLLHBFBQ-BWTSREIZSA-N 330.374 4.781 0 1 EJAF CC[C@]1(C(=O)NCCCc2ccc(Cl)cc2)[C@@H](C)C1(Cl)Cl 103295427 IWFOBBYEAXNELF-IAQYHMDHSA-N 348.701 4.609 0 1 EJAF C/C(=C/CC/C(C)=C/CC/C(C)=C/CCC1=CC(=O)OC1)C(=O)O 238741450 VBZXBFNXHOZDBI-AEPYBEDWSA-N 332.440 4.734 0 1 EJAF Fc1ncc([C@H]2C[C@H]3CC[C@H]2N3)cc1-c1ccc(C(F)(F)F)cc1 254093949 VKYSIJWKGXVHKX-IIAWOOMASA-N 336.332 4.514 0 1 EJAF CCOC(=O)c1ccc2nc([C@@H](C)SCc3ccccc3)[nH]c2c1 586964404 YWQOIUCAQCOIIP-CYBMUJFWSA-N 340.448 4.734 0 1 EJAF Cc1ccoc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586990619 HBJMZHZMPJNVOD-UHFFFAOYSA-N 327.339 4.720 0 1 EJAF O=C1c2ccccc2-c2cc(-c3ccc(O)cc3O)nc3cccc1c23 587205991 GLYGGBXLHWHDFN-UHFFFAOYSA-N 339.350 4.524 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CSc1ccccc1)(C(C)C)O2 587409735 NYTJTMIMTPGCLF-HXUWFJFHSA-N 341.476 4.730 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](C)S[C@H](CC)[C@@H]1C 587495585 PCRCKFYSLILGDG-GEDLKBKPSA-N 348.508 4.989 0 1 EJAF CCN(C)c1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587504823 LIBHHXIAUCDHFF-HSZRJFAPSA-N 349.474 4.902 0 1 EJAF O=C1C[C@H](c2cccc3cnccc23)Oc2c1ccc1c2CCCC1 587513075 ANFCHFOROMXQTN-OAQYLSRUSA-N 329.399 4.820 0 1 EJAF COc1cc(C)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1C 587527669 XSJPVTAIQZUBHA-NRFANRHFSA-N 336.431 4.897 0 1 EJAF C[C@@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2O1 587532990 RUBJPHHQCYNNQE-JLCFBVMHSA-N 334.415 4.597 0 1 EJAF Cc1c(-c2ccccc2F)[nH]c2c1c(Br)cc1n[nH]cc12 587622547 PGHZVUFWXBMNNT-UHFFFAOYSA-N 344.187 4.921 0 1 EJAF Fc1cc(Br)cc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c12 587961795 UUTIDXSIZYNYFG-AAEUAGOBSA-N 345.215 4.811 0 1 EJAF CC(C)(C)c1ccc(N[C@@H]2CCCC[C@@H]2NC(=O)c2ccco2)cc1 2356876150 ZHVMRVMGQKSOKL-MSOLQXFVSA-N 340.467 4.730 0 1 EJAF O=C(c1cccc(Cc2ccccc2)c1)c1ccc2cccnc2c1O 5934295 HISIYDZZYZHWFN-UHFFFAOYSA-N 339.394 4.762 0 1 EJAF CC(C)[C@H]1CC(C)(C)Nc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21 13778391 VDLLXEPXPVSVBG-GFCCVEGCSA-N 338.373 4.881 0 1 EJAF CN(CCOc1ccc(Cl)c2[nH]cc(Cl)c12)Cc1ccccc1 13798065 MXEZOWYUDJLXGR-UHFFFAOYSA-N 349.261 4.986 0 1 EJAF CN1c2ccccc2N=C(c2ccc(C(=O)O)cc2)c2ccccc21 27420494 BFIMHINGNOSPRA-UHFFFAOYSA-N 328.371 4.635 0 1 EJAF CCC(=O)[C@@H]1[C@@H](c2ccc(CC)c3ccccc23)C[C@@H]2CC[C@H]1N2C 29252151 BFBVDOLDGWMJFI-JNHGLSHCSA-N 335.491 4.948 0 1 EJAF CCCCCCOc1ccc(C(=O)CCN(C)C)c(C(F)(F)F)c1 43060209 LNLYLRUNDXDYHW-UHFFFAOYSA-N 345.405 4.799 0 1 EJAF Nc1cccc(SC[C@H](O)Cn2c3ccccc3c3ccccc32)c1 84672202 MTKRLQYTKGRBNG-MRXNPFEDSA-N 348.471 4.530 0 1 EJAF CCC(=O)[C@@H]1[C@@H](c2ccc(C3CCCCC3)cc2)C[C@H]2CC[C@H]1N2 100771785 GNESLQYXMBLEBJ-NXLVEIQXSA-N 325.496 4.938 0 1 EJAF CN(C)C1(Cc2ccccc2)CCC(c2ccccc2)(N(C)C)CC1 146921206 SGNVONLZSXAOEF-UHFFFAOYSA-N 336.523 4.561 0 1 EJAF Cc1cc(Cl)cc2c1NC(=O)[C@H]2c1[nH]c2ccccc2c1N=O 169723264 IIASNOJFHRNMQV-CYBMUJFWSA-N 325.755 4.612 0 1 EJAF CCC(=O)[C@H]1[C@H](c2ccc(CC)c3ccccc23)C[C@H]2CC[C@H]1N2C 253682113 BFBVDOLDGWMJFI-QSABTFIQSA-N 335.491 4.948 0 1 EJAF COc1cc2nc(CCCCCCCCCCCO)[nH]c2cc1C 586894563 MAQLANDGRFNNGA-UHFFFAOYSA-N 332.488 4.926 0 1 EJAF Clc1cnc2[nH]c(CSCc3ccsc3)nc2c1Cl 587027430 QVIQBCHXCIJZLD-UHFFFAOYSA-N 330.265 4.760 0 1 EJAF OCCc1ccc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2c1 587048969 KDDUKLRHEWOQPK-NEPJUHHUSA-N 347.245 4.676 0 1 EJAF Nc1ccc2c(c1)-c1nc3cccc4c3c(c1CC2)-c1ccccc1C4=O 587103714 ACUJRGHTEOXJJG-UHFFFAOYSA-N 348.405 4.794 0 1 EJAF FC(F)c1nc(-c2ccccc2)sc1-c1nc2cnccc2[nH]1 587127808 BGCPYQJVLOCQIS-UHFFFAOYSA-N 328.347 4.686 0 1 EJAF COc1cc(OC)c2[nH]c([C@@H](C)CSc3ccc(F)cc3)nc2c1 587170148 JWDSZINTUQAZOH-NSHDSACASA-N 346.427 4.615 0 1 EJAF CC(C)Cc1ccc(-c2nc3cccc4c3c(c2CC(=O)O)CC4)cc1 587214983 HFCMMOXUAQUREL-UHFFFAOYSA-N 345.442 4.826 0 1 EJAF Cc1cnc2[nH]c(-c3cc4ccccc4cc3NC(=O)C(C)C)nc2c1 587247865 VQBCZIKIQWRMLT-UHFFFAOYSA-N 344.418 4.681 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CCCc3ccc(F)cc31)CC2=O 587470704 GVNMCSRCWMJSHR-NRFANRHFSA-N 340.394 4.681 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(OC(C)C)c1)CC2=O 587478776 BPQJDIVMEBZOMR-HXUWFJFHSA-N 340.419 4.838 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc3ccccc3cn1)CC2=O 587488321 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CCCN(CCC)[C@H]1Cc2c[nH]c3ccc(Br)c(c23)C1 29465197 AZNDZGZNFKQFLF-ZDUSSCGKSA-N 335.289 4.520 0 1 EJAF CCc1ccc2c(c1)[C@@H]1CCN[C@H](Cc3cccc4ccccc34)[C@@H]1N2 40461344 YBYORSQYQNBGFQ-TUACAJSNSA-N 342.486 4.885 0 1 EJAF C[C@H]1CCCN(CCCOCCCOc2ccc(C(C)(C)C)cc2)C1 40940035 PUOVYRDVPMSAFK-IBGZPJMESA-N 347.543 4.892 0 1 EJAF CC[C@H](Cc1ccccc1)NC(=S)Nc1ccc(F)c(Cl)c1 43123577 GXWINMBNXOGNJH-CYBMUJFWSA-N 336.863 4.787 0 1 EJAF CCCCCn1c(C2CC2)nc2c(NCc3ccc(C)cc3)ncnc21 82179395 LQGJFOOAYJPTQE-UHFFFAOYSA-N 349.482 4.814 0 1 EJAF O=NC=C1C=CN(Cc2ccc(CN3C=CC(=CN=O)C=C3)cc2)C=C1 136933608 ZCTXBFOYIFMVCY-UHFFFAOYSA-N 346.390 4.673 0 1 EJAF O[C@@]1(C(F)(F)F)c2ccccc2-c2c(-c3cccnc3)cccc21 144724103 QFNIHBFXNCTFCH-SFHVURJKSA-N 327.305 4.527 0 1 EJAF FC(F)(F)Oc1cccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c12 586885854 OCBGBTMCHWJRCH-UGSOOPFHSA-N 344.336 4.833 0 1 EJAF Cc1ccc([C@H](C)[C@H](O)c2nc3cccc(C(F)(F)F)c3[nH]2)cc1 586888549 KQPHIHPDUNYOBD-ZBEGNZNMSA-N 334.341 4.727 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C=C(Cl)CC3 586985726 FNWMVOKLBOMZOE-UHFFFAOYSA-N 333.774 4.678 0 1 EJAF Fc1ccc2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1 587133991 HJLSTLBHXKEMPN-DUXPYHPUSA-N 328.215 4.568 0 1 EJAF Cc1ccc(C)c2[nH]c(-c3cc(Br)c(F)cc3F)nc12 587136542 QWPSMBBRHGCYDH-UHFFFAOYSA-N 337.167 4.887 0 1 EJAF Fc1ccc(S)cc1-c1nc2ccc(Br)c(F)c2[nH]1 587140743 KGOWRSBRLHQOBZ-UHFFFAOYSA-N 341.180 4.559 0 1 EJAF COc1cc2nc([C@H](C)CSc3ccc(F)cc3)[nH]c2cc1C 587170170 LCRPYNRZRPNSIQ-GFCCVEGCSA-N 330.428 4.915 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc([C@@H](C)OC)cc1)CC2=O 587483381 QGNLRKDWXOEBOW-ZUOKHONESA-N 340.419 4.759 0 1 EJAF CCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1F 587504432 JUCHGLNBMXDZHR-FQEVSTJZSA-N 340.394 4.810 0 1 EJAF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)N[C@H](C)c1ccccc1 587624666 OSJJUEFCDKSNJA-GFCCVEGCSA-N 326.827 4.929 0 1 EJAF CCOC(=O)Cc1ccc2nc(/C=C(\C)CCC=C(C)C)[nH]c2c1 587969574 ZRTRTDUZFCDLFW-RVDMUPIBSA-N 326.440 4.818 0 1 EJAF Fc1ccc2c(c1)[C@H]1Nc3cccnc3[C@@H](c3ccccc3)[C@@H]1CO2 1857541164 NCLLNXUAQBYZDL-FFZOFVMBSA-N 332.378 4.528 0 1 EJAF COc1cc(Nc2cc(-c3ccccc3)on2)ccc1-c1cnco1 13860198 LKIKTWRRIPLRCL-UHFFFAOYSA-N 333.347 4.749 0 1 EJAF O[C@](c1ccc(F)cc1)(c1cccnc1)c1ccc(Cl)cc1Cl 27428313 GDYDVEMSIINILR-GOSISDBHSA-N 348.204 4.812 0 1 EJAF C[C@]1(c2ccc(F)cc2)CC(c2ccc(F)cc2)=Cc2ncnc(N)c21 29045882 RIAOLHVDTPNRIE-OAQYLSRUSA-N 349.384 4.587 0 1 EJAF CC[C@H](C1CC1)n1cc(Cl)nc(Nc2ccc(Cl)cc2)c1=O 43079682 DHXPMGUJMRXGRS-CYBMUJFWSA-N 338.238 4.655 0 1 EJAF CCCCC/C=C\C/C=C\CCCCCCCCNS(N)(=O)=O 45258242 DGNCNCVVPPGGNM-HZJYTTRNSA-N 344.565 4.593 0 1 EJAF in-vivo CN1C[C@H]2CCN(c3ccc4cc(-c5ccc(F)cc5)ccc4c3)[C@H]2C1 62178467 ZAPWOWKWVZEYMC-OFNKIYASSA-N 346.449 4.786 0 1 EJAF COc1cccc(-c2ccc(C(=O)N(C)Cc3ccccc3)s2)c1 73197665 MFXMHRHXIJKRLB-UHFFFAOYSA-N 337.444 4.696 0 1 EJAF CC[C@H](C)Nc1ncc(-c2nc(C)c(C)o2)c(-c2ccc(F)cc2)n1 82164849 QLPGRUVBHYLQCN-NSHDSACASA-N 340.402 4.765 0 1 EJAF CN1[C@H]2CC[C@H]1CC(O[C@@H](c1ccccc1)c1ccc(F)cc1)C2 140115578 UZEZLUPDWQLMSD-ZJOUEHCJSA-N 325.427 4.557 0 1 EJAF C=C/C(C)=C/[C@@]1(C)SC(=O)[C@@H](CCc2ccc(Cl)cc2)C1=O 169693638 WONGNGQOBDPUJJ-XAZATZFJSA-N 334.868 4.622 0 1 EJAF Cc1ccc(-c2ccc(CN3C4=NCCN4c4ccccc43)cc2)cc1 299829837 MNMXSYVLVLUUIN-UHFFFAOYSA-N 339.442 4.858 0 1 EJAF Cc1ccc2nc(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)[nH]c2c1 586914616 YTEXIPKTIINKLO-UHFFFAOYSA-N 344.370 4.640 0 1 EJAF Cc1cc2nc(-c3sc(Br)nc3C)[nH]c2cc1Cl 587010539 CHTGQERKWBTCSW-UHFFFAOYSA-N 342.649 4.719 0 1 EJAF Cc1ccc2nc(-c3cccc(-n4nc(C)c(Cl)c4C)c3)[nH]c2c1 587064582 DHLYOWIXYYDTGK-UHFFFAOYSA-N 336.826 4.994 0 1 EJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3c(ccc4ncccc43)[nH]2)n1 587079171 HSNHVCZVTVKAIA-SNVBAGLBSA-N 325.803 4.599 0 1 EJAF NC1CCC(c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)CC1 587256734 PXDJZOLPFZFXOH-UHFFFAOYSA-N 348.475 4.825 0 1 EJAF CCCCC[C@]1(c2ccc(O)cc2)CC(=O)c2cc(C)cc(N)c2O1 587403716 KWIBARBAHCIVAU-OAQYLSRUSA-N 339.435 4.724 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CC)(c1ccc(F)cc1)CC2=O 587468446 VDCUZPISWHZZQW-HXUWFJFHSA-N 328.383 4.755 0 1 EJAF O=C1C[C@H](c2cccc3ccncc23)Oc2c1ccc1c2CCCC1 587515785 RJICILUWSYUTFK-OAQYLSRUSA-N 329.399 4.820 0 1 EJAF CCc1ccc2c(c1)[C@]1(CCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587535590 LWGVEFBVEJZJGF-QHCPKHFHSA-N 348.442 4.771 0 1 EJAF Nc1ccccc1C(=O)Oc1c(-c2ccccc2)[nH]c2cc(F)ccc12 587636023 OUFQGSGSEZFSTD-UHFFFAOYSA-N 346.361 4.775 0 1 EJAF C[C@@H]1CC(C)(C)C[C@]2(NCCc3cc(-c4ccccc4)ccc32)C1=O 962664068 ICGSNKFQKLSDDM-WAIKUNEKSA-N 333.475 4.720 0 1 EJAF O=Cc1sc(F)cc1[C@H]1NCCc2cccc(-c3ccccc3)c21 962666806 SGQXDKRJXPAOJF-HXUWFJFHSA-N 337.419 4.602 0 1 EJAF C[C@]1(c2cccc(C=Cc3ccc(Cl)cn3)c2)CCSC(=N)N1 1857627899 BLLJTLUCMVMYGB-GOSISDBHSA-N 343.883 4.782 0 1 EJAF CN[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2C(C)=O)C1 2356457876 BAWXWUZBFYSEDR-HSZHAZPASA-N 331.544 4.822 0 1 EJAF CN[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)C(=O)CC[C@]2(C)[C@@H]4CC[C@H]3C1(C)C 2356609821 NTMZGMLZXHMVHC-YBMAXVMDSA-N 343.555 4.966 0 1 EJAF COc1ccc([C@](C)(O)c2nc(/C=C/c3ccccc3)cs2)cc1 61898883 QJBDKXIXVLIUAU-ZBWUASRJSA-N 337.444 4.578 0 3 EJAF CC(=O)N[C@H](c1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1 61905372 YDOZCTBFPXHJKI-QGZVFWFLSA-N 342.851 4.689 0 3 EJAF CCn1cc(CCCC(=O)N2CCc3ccccc32)c2ccccc21 6782718 WSPDPZPXMCNZAX-UHFFFAOYSA-N 332.447 4.573 0 1 EJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13643129 ZNJOGRHLYABXHD-VICGQGKKSA-N 332.528 4.841 0 1 EJAF COc1c(C(C)C)cc2c(c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@@H](O)C2 14410889 NYUISWIGTHHXEG-PAXLWEDBSA-N 332.484 4.525 0 1 EJAF S=c1oc2ccc(Cl)cc2n1C[C@H]1OCCc2ccccc21 25977553 OYFMUMSRNCKBET-MRXNPFEDSA-N 331.824 4.931 0 1 EJAF C[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccncc2)c2ccccc21 29124099 FSKATEYWVLEJGQ-RUAUKMDKSA-N 326.399 4.730 0 1 EJAF Cc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(O)c3)cc12 49034892 RVJGCFAHXOTBRF-UHFFFAOYSA-N 347.443 4.545 0 1 EJAF CN(CCc1ccccc1)Cc1coc(-c2ccccc2Cl)n1 64399783 JZBHUYSZWHBPOV-UHFFFAOYSA-N 326.827 4.670 0 1 EJAF CC[C@@H](C)OC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1 84738911 QANCDZXPMRCAGU-SSDOTTSWSA-N 334.319 4.542 0 1 EJAF CCOC(=O)C1=C(C)Oc2ccc3ccccc3c2[C@H]1c1ccco1 103232743 LKJCEWDETAYAHH-FQEVSTJZSA-N 334.371 4.794 0 1 EJAF CC(C)CC1=C(Cc2ccc(O)cc2)C(=O)O/C1=C\c1ccccc1 205424518 YUGFTSVFLSISPM-STZFKDTASA-N 334.415 4.875 0 1 EJAF Cc1nc2cc(Br)ccc2nc1Sc1ccccc1 473104082 OEGYFTKOKFXQAX-UHFFFAOYSA-N 331.238 4.852 0 1 EJAF Fc1c(Cl)cc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1F 587081076 RDSDEGQCIVWOMA-LLVKDONJSA-N 341.144 4.824 0 1 EJAF O=C(c1nc2cc(Cl)ccc2[nH]1)c1c(Cl)ccc(F)c1Cl 587133497 QZDXWNGNDFNGOE-UHFFFAOYSA-N 343.572 4.893 0 1 EJAF C[C@H](C(=O)O)c1c(-c2ccc(Cl)cc2)nc2cccc3c2c1CC3 587209018 FNVOMNBQBHDCDQ-NSHDSACASA-N 337.806 4.842 0 1 EJAF Nc1ccc(/C=C\c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)cc1 587251219 CHBNSWFCEOTARH-UTCJRWHESA-N 337.732 4.988 0 1 EJAF CC[C@]1(C23CC4CC(CC(C4)C2)C3)CC(=O)c2cc(C)cc(N)c2O1 587403931 AREOJPQJGQPJRC-QVLKYBFXSA-N 339.479 4.908 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Cl)sc1Cl)O2 587412122 XHSWPRDDXZOMOM-NSHDSACASA-N 328.220 4.652 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(F)c(C)c1C)CC2=O 587467978 VVEDGWIEUZDHGS-LJQANCHMSA-N 328.383 4.807 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12 587476703 AGYFBFSWUGATHI-OVYNGETBSA-N 326.436 4.505 0 1 EJAF O=C1C[C@H](c2cnc(Cl)c(Cl)c2)Oc2c1ccc1c2CCCC1 587496216 AFIBSNIAVKRXPR-MRXNPFEDSA-N 348.229 4.974 0 1 EJAF CC[C@H](C)C[C@]1(CC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598098 AOIIUAZXYWBQJZ-XQAUZQBESA-N 340.419 4.939 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(Cc2ccccc2)N1 587814944 XAHHHCRCEPHFCT-KPZWWZAWSA-N 348.259 4.580 0 1 EJAF Cc1csc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587846430 HKJUGOLTMHPJJT-PSLIRLAXSA-N 340.261 4.582 0 1 EJAF CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(OCC(=O)O)cc1 27518962 HBEAVNCNECSJKN-MOPGFXCFSA-N 328.408 4.543 0 1 EJAF CCCCC(=O)[C@@]12C[C@]1(CCCC)c1cc(Cl)ccc1NC2=O 38147725 VHVTVOIASZETTA-RTBURBONSA-N 333.859 4.870 0 1 EJAF CCCCOc1ccc(CNC(=O)Oc2cccc(Cl)c2)cc1 45364874 RFAALCRYXIMHGO-UHFFFAOYSA-N 333.815 4.808 0 1 EJAF in-vivo CC[C@H](C)Nc1ncc(-c2nc(C)c(C)o2)c(-c2cccc(C)c2)n1 82173693 ZXTRVAADYSUEEB-ZDUSSCGKSA-N 336.439 4.934 0 1 EJAF CCc1ccc(SC[C@H](O)Cn2ccc3cccc(CC)c32)cc1 84706248 SOSBFYUQDSALKH-LJQANCHMSA-N 339.504 4.919 0 1 EJAF Cc1ccccc1-c1ncc(Cc2ccc(C3CC3)cc2C(=O)O)cn1 96173379 UUHVECBJCUGQKE-UHFFFAOYSA-N 344.414 4.618 0 1 EJAF Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1cncnc1 96937953 LVVNSYKVOMUXHK-UHFFFAOYSA-N 328.371 4.534 0 1 EJAF Cc1cc2oc(=O)cc(-c3ccccc3)c2cc1-c1ccc(CO)cc1 96940140 KQGPBPLRNIRFAY-UHFFFAOYSA-N 342.394 4.928 0 1 EJAF COc1cccc2cc(-c3cc[n+](Cc4cccc(F)c4)cc3)oc12 299844559 FXIDHLFBLOXDQT-UHFFFAOYSA-N 334.370 4.583 0 1 EJAF CC1(C)C=Cc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586990489 KTKTXMKWJLEKAG-UHFFFAOYSA-N 327.383 4.747 0 1 EJAF CCO[C@H](C)c1nc(C)c(-c2nc3cc(F)c(F)c(F)c3[nH]2)s1 587014183 ITBCTMIJXIIPKX-SSDOTTSWSA-N 341.358 4.510 0 1 EJAF c1ccc2c(c1)ncc1[nH]c(-c3ccc(-c4nccs4)s3)nc12 587023854 QMKSAGOLXGEEHP-UHFFFAOYSA-N 334.429 4.963 0 1 EJAF Fc1c(F)c(F)c2[nH]c([C@H]3SCCc4sccc43)nc2c1F 587036494 CRZVWESOSSZPMJ-ZDUSSCGKSA-N 344.358 4.560 0 1 EJAF Cc1cc2nc(-c3cc4cnccc4nc3C(F)(F)F)[nH]c2cc1C 587115949 GSYAIZUWJOCUPV-UHFFFAOYSA-N 342.324 4.809 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1cccc3cnccc13)CC2=O 587491098 SBKABRSSLCHRDM-QFIPXVFZSA-N 347.414 4.774 0 1 EJAF C[C@@H](c1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1)N(C)C 587500848 ABFLRNULNFVZGV-NYHFZMIOSA-N 349.474 4.895 0 1 EJAF COc1cccc(OCc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 587781811 NONRTTOCMYHXGC-UHFFFAOYSA-N 330.387 4.818 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(C)(C)C)N1 587813964 RHQSKDQTMQJQID-QFYYESIMSA-N 328.269 4.774 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3c(c2)C=C3)N1 587822851 MUDNEDPZDVPHRJ-XTZNXHDOSA-N 344.227 4.696 0 1 EJAF CC[C@H](C)[C@@]1(C)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962639310 PYRSOEFSSIYDHL-ZEYPLWLESA-N 334.507 4.695 0 1 EJAF Cc1sc2c(c1C)CCN[C@]2(c1cc(F)cc(F)c1)C(F)(F)F 963015479 BJQGVZLRJBEEJC-HNNXBMFYSA-N 347.352 4.595 0 1 EJAF O=c1oc2ccccc2c(-c2ccc(O)cc2)c1Oc1ccccc1 1861373 QETJMUQGNWPAIG-UHFFFAOYSA-N 330.339 4.958 0 1 EJAF CN(C)C[C@H]1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2O1 13611464 RHPCETHLGGFAQB-MUKKUYKPSA-N 329.827 4.621 0 1 EJAF C[C@H]1CN(Cc2cc3ccccc3o2)CC[C@@]1(C)c1cccc(O)c1 13779631 RQVQXUSILJLJSD-KSFYIVLOSA-N 335.447 4.938 0 1 EJAF C[C@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1 13781522 FJRARMQVERMSNJ-OFAXGOBFSA-N 335.491 4.767 0 1 EJAF Fc1ccccc1CSc1nnc(Nc2ccc(Cl)cc2)[nH]1 14964156 JPWRGMWKHAEHKC-UHFFFAOYSA-N 334.807 4.633 0 1 EJAF CCCCc1cc2c(cc1O)CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]21 26166810 ZWOYTFHYZDNSHZ-AJYQEWAOSA-N 328.496 4.952 0 1 EJAF CC(C)(C)c1cccc2c1CC[C@H]2NC(=O)Nc1cccc2[nH]ncc12 28964792 JONVCMQRFWSVMA-GOSISDBHSA-N 348.450 4.669 0 1 EJAF c1ccc2c(c1)oc1ccc(Oc3cc(N4CCCC4)ncn3)cc12 33993710 DYMKDILRPCLMCI-UHFFFAOYSA-N 331.375 4.769 0 1 EJAF CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(F)cc3)ccc2n1 36351703 IQXNLUKIYIWOQD-IZZDOVSWSA-N 349.409 4.561 0 1 EJAF O=c1oc2c(-c3ccccc3)nn(-c3ccccc3)c2c2ccccc12 39268019 CWVYOOHYJZVLPF-UHFFFAOYSA-N 338.366 4.799 0 1 EJAF Fc1cccc(Cl)c1CCSc1ccc(-c2ccccn2)nn1 72124815 NQQQETMIMSLGGI-UHFFFAOYSA-N 345.830 4.666 0 1 EJAF O[C@]1(C(F)(F)F)c2ccccc2-c2c(-c3ccncc3)cccc21 144721877 RNEZTJYDSCATIT-GOSISDBHSA-N 327.305 4.527 0 1 EJAF Fc1cc(F)c2[nH]c(-c3cc4ccc(Br)cn4c3)nc2c1 587006363 LQHSNECZAHBUQS-UHFFFAOYSA-N 348.150 4.523 0 1 EJAF Cc1ccc2c3c(c4c(nc13)C(=O)[C@@H](C)CC4)-c1ccccc1C2=O 587101474 TXIDZRVWFJLSIX-LBPRGKRZSA-N 327.383 4.520 0 1 EJAF Fc1ccc(OCc2nc3ccc(OCc4ccccc4)cc3[nH]2)cc1 587167956 BDBDLGVPVPSDOP-UHFFFAOYSA-N 348.377 4.860 0 1 EJAF Fc1ccc2[nH]cc(Cc3nc4ccc(C(F)(F)F)cc4[nH]3)c2c1 587174284 GDJVVIASTZNKEN-UHFFFAOYSA-N 333.288 4.793 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(OCCC(C)C)c1)O2 587399685 JBTZMPPPFSOEAA-FQEVSTJZSA-N 339.435 4.709 0 1 EJAF CC(C)(C)[C@H]1C[C@]2(CS1)CC(=O)c1ccc3c(c1O2)CCCC3 587538625 QIJTWKDYTHHFDU-XLIONFOSSA-N 330.493 4.821 0 1 EJAF CC(C)(C)C[C@@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962648926 ZADDULJFFQBYHN-IFMALSPDSA-N 334.507 4.911 0 1 EJAF C[C@@H]1CCC[C@]12NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963830908 DQLAYAFXRCSJCO-MWTRTKDXSA-N 346.474 4.908 0 1 EJAF CC[C@H](N[C@H](CC(C)C)C1(c2ccc(Cl)cc2)CCC1)C(=O)O 1772597170 PZYZSKRNJCHZSM-DLBZAZTESA-N 337.891 4.629 0 1 EJAF N=c1[nH]c(-c2ccc(Cc3cccc(C(F)(F)F)c3)cc2)cs1 1857556742 QJKGAPKJRROCJN-UHFFFAOYSA-N 334.366 4.832 0 1 EJAF Clc1ccc2nc(-c3cccnc3)nc(NCc3ccco3)c2c1 13743209 ARDQFKLCHFGOSJ-UHFFFAOYSA-N 336.782 4.550 0 1 EJAF FC(F)(F)c1cccc(Nc2ccccc2-c2nnc(S)o2)c1 13828106 NCMVCBNXHADKGW-UHFFFAOYSA-N 337.326 4.788 0 1 EJAF CC[C@H](c1ccccc1)c1c(O)c2c(oc1=O)CCCCCCC2 27406948 UMPZHMBRNGYJAP-MRXNPFEDSA-N 326.436 4.936 0 1 EJAF CC[C@H](c1ccc(Cl)cc1)[C@@H](c1ccc(OC)cc1)n1cnnc1 28239039 POLZKOMRJUHSNX-RTBURBONSA-N 341.842 4.723 0 1 EJAF O=C(CCCCCCc1ccccc1)c1nc(Br)co1 40834037 PCSNCSLGTDBRDM-UHFFFAOYSA-N 336.229 4.813 0 1 EJAF in-vivo Fc1ccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1Br 586885952 XWBRQGJFVKGHBY-BHGXRVDKSA-N 349.247 4.932 0 1 EJAF CC1(C)CCc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)C1 586990109 JFGSKSZFAQXRKQ-UHFFFAOYSA-N 329.399 4.667 0 1 EJAF Cc1cc2nc(-c3ccncc3-c3ccc(Cl)cc3)[nH]c2c(C)n1 587076116 JEKVGQMZKKQGQB-UHFFFAOYSA-N 334.810 4.957 0 1 EJAF Clc1cc(-c2nc3cnc4ccccc4c3[nH]2)c2ccccc2n1 587084907 IZNOVSUVRQHRCS-UHFFFAOYSA-N 330.778 4.980 0 1 EJAF O=C1c2ccccc2-c2cc(-c3ccc(O)c(F)c3)nc3cccc1c23 587102571 ARHXOARFCCIYEA-UHFFFAOYSA-N 341.341 4.958 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC[C@@H]1C1=CCCCC1)O2 587407319 IBSRKDNGPOHPDD-DYESRHJHSA-N 325.452 4.972 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(F)c(C)c1C)CC2=O 587467977 VVEDGWIEUZDHGS-IBGZPJMESA-N 328.383 4.807 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc3ccncc3c1)CC2=O 587491053 RFPQCHHZLOSWPG-FQEVSTJZSA-N 333.387 4.599 0 1 EJAF C[C@H]1CC[C@]2(C[C@H]1C)N[C@H](C)Cc1cc(Br)c(F)cc12 587818191 COYABCUOKXOGQK-SHFDMQKMSA-N 340.280 4.774 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2ccc(Cl)c(C)c2[nH]1 587931198 RHRXBMKYNAVVDR-BFUOFWGJSA-N 326.827 4.979 0 1 EJAF COc1ccc([C@@H](O)[C@@H](C)c2nc3cc4ccccc4cc3[nH]2)cc1 587935209 HDWZMDDHDQUAOE-XCLFUZPHSA-N 332.403 4.562 0 1 EJAF CCCCc1ccc(-n2c(O)ccc2OCC)c(Br)c1 587936931 NNOGSBBLRPGQLX-UHFFFAOYSA-N 338.245 4.687 0 1 EJAF Cc1nc(N[C@@H](C)C(C)(C)C)cc(-c2ccc3ncsc3c2)n1 653668888 RCDNLLBAFSXAKI-NSHDSACASA-N 326.469 4.908 0 1 EJAF CC(C)(C)C[C@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN12 962648927 ZADDULJFFQBYHN-IRLDBZIGSA-N 334.507 4.911 0 1 EJAF CCc1ccccc1-c1cccc2cc(CNCCC(=O)O)sc12 1772619557 SPHRJGSBRQBASU-UHFFFAOYSA-N 339.460 4.695 0 1 EJAF C[C@]12CC[C@@H]3c4ccc(-c5ccncc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 1857644447 MUDKPRYCNAAUHK-VROINQGHSA-N 333.475 4.966 0 1 EJAF Nc1ccccc1C=Cc1cc(C=Cc2ccccc2)c(N)cc1N 2356735691 DDUKLWGPDOXUEL-UHFFFAOYSA-N 327.431 4.774 0 1 EJAF CN1[C@H]2CC[C@@H]1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 7360 MHNSOBBJZCWUGS-YOFSQIOKSA-N 343.417 4.696 0 3 EJAF in-vivo CCCCc1cc2c(cc1O)CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 5784775 ZWOYTFHYZDNSHZ-SQBPBYRNSA-N 328.496 4.952 0 1 EJAF COCc1ccc(-c2nn(Cc3ccccc3)c3cc(F)ccc23)o1 13864629 SSMJCUHCELTDCC-UHFFFAOYSA-N 336.366 4.630 0 1 EJAF COc1c(O)c(C(C)C)cc2c1C[C@]1(O)CCCC(C)(C)[C@@H]1CC2 14515204 CITPLPFXKJWKOQ-LAUBAEHRSA-N 332.484 4.570 0 1 EJAF biogenic COc1c(O)c(C(C)C)c(O)c2c1[C@@]1(C)CCCC(C)(C)[C@H]1CC2=O 14774471 DTHWSUAQUGVGLC-ASSNKEHSSA-N 346.467 4.900 0 1 EJAF biogenic O=C(Nc1cccc2[nH]ccc12)OCc1ccc(C(F)(F)F)cc1 14973882 AWDIEVKHZUUOSH-UHFFFAOYSA-N 334.297 4.935 0 1 EJAF Cc1ccc(-c2sccc2-c2ccc(S(C)(=O)=O)cc2)cc1 26731594 HTFWJZUQUXDWIC-UHFFFAOYSA-N 328.458 4.794 0 1 EJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 38609847 USXVMPAWZOOYDE-HGUQNLGYSA-N 344.882 4.842 0 1 EJAF biogenic COc1ccc(-n2ncc3c2-c2ccc(Cl)cc2SC3)cc1 40379909 LIGNVSFYFXCOEL-UHFFFAOYSA-N 328.824 4.807 0 1 EJAF COc1ccc([C@@H](C)c2c(CCN(C)C)sc3ccccc23)cn1 49112562 BHMPPLVSPUZBNL-CQSZACIVSA-N 340.492 4.561 0 1 EJAF COc1cccc([C@H](C)NC(=O)c2ccc(-c3ccncc3C)cc2)c1 73259008 YPJJSXBVVGPFHA-INIZCTEOSA-N 346.430 4.557 0 1 EJAF COc1cccc(-c2nccc3[nH]nc(-c4ccc(OC)cc4C)c23)c1 74388848 JLQFRIUICUUXKM-UHFFFAOYSA-N 345.402 4.618 0 1 EJAF Nc1nccn2c(C3CC3)nc(-c3ccc(Oc4ccccc4)cc3)c12 96168047 LUFUPMBJKOICQM-UHFFFAOYSA-N 342.402 4.648 0 1 EJAF CCOC(=O)C1=C(C)NC(c2ccc(C)cc2)=C[C@@H]1c1cccs1 169322852 RNCVNIOVMAWDNH-MRXNPFEDSA-N 339.460 4.622 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)[C@@H](O)[C@@H]21 473135013 KQQMZTULVOWZJR-XFQXTVEOSA-N 330.468 4.707 0 1 EJAF Oc1c(-c2ccccc2)cccc1-c1nc2c(F)cnc(Cl)c2[nH]1 586896150 HZVXUXDCLIJMRF-UHFFFAOYSA-N 339.757 4.790 0 1 EJAF COc1cc2nc(-c3cccc4c3OCC4(C)C)[nH]c2cc1Cl 586912023 ONBRRPMMVQQFQB-UHFFFAOYSA-N 328.799 4.562 0 1 EJAF CCO[C@@H]1CCc2nc3c(C)ccc4c3c(c2C1)-c1ccccc1C4=O 587099666 RINMCPMATJCADJ-CQSZACIVSA-N 343.426 4.648 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c(C)c(C)c(C)c(C)c1C)O2 587406433 QYHHTJWIVNIXDX-JOCHJYFZSA-N 337.463 5.000 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(O)cc1Cl)CC2=O 587463766 ZBKKKAIXUMHDDR-LJQANCHMSA-N 346.810 4.584 0 1 EJAF Cn1ccc2c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cccc21 587515061 IWJNDHNWQINWBH-NRFANRHFSA-N 331.415 4.764 0 1 EJAF COc1cccc(OCc2ccc(-c3nc4c(F)cccc4[nH]3)cc2)c1 587781183 ROQIHBUNWGGYCP-UHFFFAOYSA-N 348.377 4.957 0 1 EJAF CC[C@]1(CC(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587812909 LWEJPVRCUDSRDB-BDJLRTHQSA-N 328.269 4.774 0 1 EJAF Cc1cccc(C)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587818764 JHHRLZXKFXAMBR-KZULUSFZSA-N 348.259 4.829 0 1 EJAF CC(C)[C@@H]1CC[C@@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587820190 YPGSESJFWLIKMW-NDGTYSDOSA-N 340.280 4.774 0 1 EJAF COc1ccc(C[C@@H](C)c2nc3cc(Cl)cc(C)c3[nH]2)cc1OC 587926145 IZGWMXLCCWIRRD-GFCCVEGCSA-N 344.842 4.888 0 1 EJAF CC(F)(F)c1nn2cc(-c3cc4ccc(Cl)cc4o3)nc2s1 653758324 CLBWBXCCMXVMHF-UHFFFAOYSA-N 339.754 4.969 0 1 EJAF Cn1cccc1CN1CCc2sccc2[C@@]12C=CC=CC=C2Cl 962371700 HJMYUPCMGJCGPW-LJQANCHMSA-N 342.895 4.589 0 1 EJAF Fc1ccc(-c2cnc(N[C@H]3OCCc4ccccc43)s2)cc1 1857754714 QDIVLLICZSZJGU-KRWDZBQOSA-N 326.396 4.633 0 1 EJAF COC(=O)C1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)CCO 2356708715 ZYBRUCDLWWKGIM-LNNXQNCSSA-N 336.516 4.737 0 1 EJAF c1ccc(Cn2cc(CCOCc3ccccn3)c3ccccc32)cc1 199265160 CANPZRUONCDTCM-UHFFFAOYSA-N 342.442 4.844 0 3 EJAF Clc1ccc([C@@H](Cc2ccncc2)c2ccc3c(c2)OCO3)cc1 13442074 FEKRQSLXQVPZGO-GOSISDBHSA-N 337.806 4.838 0 1 EJAF O=C(O)c1c(O)c(-c2ccc(-c3ccccc3)cc2)nc2ccccc12 28604528 LXZMXHPFJHRHAD-UHFFFAOYSA-N 341.366 4.973 0 1 EJAF Cc1cccc(Nc2nc3cccc(-c4cccc(C(C)C)c4)n3n2)n1 96282543 OJYOUSJUWYNMQK-UHFFFAOYSA-N 343.434 4.967 0 1 EJAF COc1ccc(-c2csc(NC(=O)c3ccccc3)c2)cc1OC 96282755 NISJDDZGKLCMMT-UHFFFAOYSA-N 339.416 4.685 0 1 EJAF CCOC(=O)C1=C(C)NC(c2ccccc2)=C[C@@H]1c1ccc(C)cc1 169348101 WVBSXFXYFWMWMR-LJQANCHMSA-N 333.431 4.560 0 1 EJAF O=C(Nc1cc(Cl)ccc1Cl)c1cc(-c2cccc(O)c2)on1 210900114 WURAHKBXWNROKH-UHFFFAOYSA-N 349.173 4.606 0 1 EJAF O=C1[C@H]2CC=C[C@H]1C[C@@H](c1nc3ccc(Oc4ccccc4)cc3[nH]1)C2 586883222 ACMDSKHTIWIOEB-HRCADAONSA-N 344.414 4.994 0 1 EJAF Clc1cccc(-c2cc(-c3nc4c(Cl)cccc4[nH]3)n[nH]2)c1 587068122 HSJJVIVQYFQGMD-UHFFFAOYSA-N 329.190 4.927 0 1 EJAF FC(F)(F)c1ccc(-c2nc3cnccc3[nH]2)c(C(F)(F)F)c1 587095392 WXRGYYVOQLZSLN-UHFFFAOYSA-N 331.219 4.663 0 1 EJAF Fc1cccc([C@H]2C[C@H]2c2nc3ccc(Br)c(F)c3[nH]2)c1 587161708 PYXWHXMAFSUDNG-GHMZBOCLSA-N 349.178 4.875 0 1 EJAF Brc1ccc2c(c1)CCc1c-2nc2cccc3c2c1CC3 587208569 VCUVJNQAKDMPMH-UHFFFAOYSA-N 336.232 4.862 0 1 EJAF CCCC[C@@]1(c2ccc(F)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587427960 KMNUJJKVDWVEER-UTKZUKDTSA-N 340.394 4.667 0 1 EJAF CCC(CC)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587814213 RYZCZSLRLLJPEU-MGPLVRAMSA-N 328.269 4.774 0 1 EJAF CC(C)=C/C=C\[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587816221 VKYISQSIIWOKKO-WKPBYQEPSA-N 338.264 4.860 0 1 EJAF CC(C)C[C@H](C)[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587819347 MAGFCJCDQVYWKG-MMPTUQATSA-N 328.269 4.846 0 1 EJAF COc1cc(O)cc(-c2cccc(-c3nc4cccc(OC)c4[nH]3)c2)c1 587932081 LCORNVAQKSBJCV-UHFFFAOYSA-N 346.386 4.620 0 1 EJAF Fc1cccc2c1[C@H](c1ccc3cccc(F)c3n1)N1CCC[C@H]1C2 963101518 CWQXIRHSDJDEHT-BTYIYWSLSA-N 336.385 4.623 0 1 EJAF CN[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]24CN[C@H](C)[C@]2(C)CC[C@@H]34)C1 2356407489 CKPZGHINUKTWEX-ZITVTUJRSA-N 342.571 4.515 0 1 EJAF CC(C)(O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356588422 UHXRYTHQMYOBFF-DSLZYOQDSA-N 330.512 4.617 0 1 EJAF O=C1c2c(O)cccc2C(=CCCc2ccccc2)c2cccc(O)c21 19539 MTGASNJOVYOTIC-UHFFFAOYSA-N 342.394 4.707 0 1 EJAF CCCCNc1c(Cc2cc(C)cc(C)c2)c(CC)c(C)[nH]c1=O 5883048 XXIGAUXLPPLSAG-UHFFFAOYSA-N 326.484 4.665 0 1 EJAF CN1[C@H]2CC[C@@H]1CC(OC(c1cccc(F)c1)c1cccc(F)c1)C2 13761302 REWRBJXOTYIRQA-YOFSQIOKSA-N 343.417 4.696 0 1 EJAF Clc1ccc([C@H](OC2C[C@@H]3CC[C@H](C2)N3)c2ccccc2)cc1 13861973 NXRLBTVQEZRMOF-JIRNRHONSA-N 327.855 4.729 0 1 EJAF c1ccc2c(c1)CCC[C@H]2CCCN1CCN(C2CCCCC2)CC1 22931088 YKRPIOCDRMZEBF-NRFANRHFSA-N 340.555 4.837 0 1 EJAF O=C(NCc1ccco1)C1=C(c2ccc(Cl)c(Cl)c2)CCC1 28957305 DSBUEYRGXKHYAZ-UHFFFAOYSA-N 336.218 4.840 0 1 EJAF CC(C)c1noc([C@@H]2[C@@H](c3ccc(Cl)cc3)C[C@H]3CC[C@@H]2N3C)n1 36270965 ZHQNCBQDCXZZPA-WCXIOVBPSA-N 345.874 4.580 0 1 EJAF CC(=O)c1ccc2c(c1)/C(=C\[C@H](C)CN(C)C)c1ccccc1S2 40718989 COESUVGKRQIMBJ-DZBQEORWSA-N 337.488 4.983 0 1 EJAF CN(C)C(=S)S[C@@H](CC(=O)c1ccccc1)c1ccccc1 84596818 MODGCPVYZTZPAP-KRWDZBQOSA-N 329.490 4.580 0 1 EJAF Clc1c(Br)cnc2[nH]c(-c3ccoc3C3CC3)nc12 586900711 DWWBPNMYJOZYGG-UHFFFAOYSA-N 338.592 4.511 0 1 EJAF COc1cccc2[nH]c(-c3ccc(-c4ccccc4)c(Cl)n3)nc12 587083698 GUASROBIALUKFM-UHFFFAOYSA-N 335.794 4.954 0 1 EJAF Cc1ccc2c3c(c(CCC(=O)C4CC4)cnc13)-c1ccccc1C2=O 587099256 DKLIZNXOLNXHOK-UHFFFAOYSA-N 341.410 4.666 0 1 EJAF Clc1cccc2nc(-c3cccnc3NCc3ccccc3)[nH]c12 587229271 DBNQHDCTLBRAKH-UHFFFAOYSA-N 334.810 4.890 0 1 EJAF Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)Nc1ccc(F)c(F)c1 587629311 JUZTWJUFUJOBGJ-UHFFFAOYSA-N 338.716 4.799 0 1 EJAF CCOC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2cccc(F)c12 587634859 UVOXEGPZOAEWHI-UHFFFAOYSA-N 329.346 4.609 0 1 EJAF CC(C)/C=C\[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587816673 ZSPFNFICWLTIEN-GHZMSCDYSA-N 326.253 4.550 0 1 EJAF Cc1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587819786 NNRFFTHUIJPGLW-ADLMAVQZSA-N 348.259 4.829 0 1 EJAF CC(C)=CCC[C@@](C)(O)[C@H]1CC=C(COC(=O)c2ccco2)CC1 15248515 SMHIKDBMNREKKM-FXAWDEMLSA-N 332.440 4.660 0 1 EJAF biogenic CC(C)OC(=O)[C@@H](C)c1ccc2c(c1)SC[C@H]1CCCC[C@H]1C2=O 27556264 FNHSFAAMNJNJSV-NUEKZKHPSA-N 346.492 4.837 0 1 EJAF c1ccc(SC[C@@]23N[C@@H](Cc4ccccc42)c2ccccc23)cc1 27889839 SROJYMZCSAUAAA-FCHUYYIVSA-N 329.468 4.923 0 1 EJAF O=C1CS[C@H](C23CC4CC(CC(C4)C2)C3)N1c1ccc(Cl)cc1 28713235 NUPUBLNTOSNBAJ-HPXCNGPASA-N 347.911 4.962 0 1 EJAF O[C@@]1(c2ccncc2)CCCc2cc(-c3ccc(F)c(F)c3)ccc21 40955053 ZKPQJJRSNGTTFM-OAQYLSRUSA-N 337.369 4.599 0 1 EJAF CCCOc1cc(OCCC)cc(-c2cc(=O)c3ccccc3[nH]2)c1 45188957 BMVGPLRBNKQJTD-UHFFFAOYSA-N 337.419 4.773 0 1 EJAF c1coc(-c2nc(N3CCCC3)ncc2-c2nc3ccccc3s2)c1 82165624 KANGFYRHVUZMDZ-UHFFFAOYSA-N 348.431 4.614 0 1 EJAF Fc1ccc(C(F)(F)F)cc1-c1csc(N2CCCCC2)n1 103228349 SSRHDHZELWDDGE-UHFFFAOYSA-N 330.350 4.958 0 1 EJAF COc1cc(Cl)ccc1Nc1cc(C)nc2ccc3nc[nH]c3c12 169318334 UUQPQBUECYEKCC-UHFFFAOYSA-N 338.798 4.825 0 1 EJAF CC/C(C)=C\c1ccnc2c(N[C@@H](C)CCCN)cc(OC)cc12 169325907 CDWUKYZUHBXBGF-SZGZABIGSA-N 327.472 4.596 0 1 EJAF CCOC(=O)c1sc(Nc2ccc(C)c(C)c2)nc1C(C)(C)C 299871234 YCXOBSINVSWEQJ-UHFFFAOYSA-N 332.469 4.978 0 1 EJAF CC[C@H](Oc1ccccc1Cl)c1nc2cc3cn[nH]c3cc2[nH]1 587061686 HKQGKSGDANTBNI-HNNXBMFYSA-N 326.787 4.623 0 1 EJAF CC1(C)CC[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587350117 HHSAJLALXKYMEU-GHTZIAJQSA-N 340.394 4.839 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccccc3)cc1O)O2 587404484 RAOVEBOMQNSQSG-OAQYLSRUSA-N 345.398 4.656 0 1 EJAF Cc1c(F)cccc1CC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587506161 MRALSGVYFDEXBY-QGZVFWFLSA-N 338.422 4.980 0 1 EJAF C[C@@]1(c2cc3cccc(O)c3o2)CC(=O)c2ccc3c(c2O1)CCCC3 587532332 LCOYMQGJLOCWJU-QFIPXVFZSA-N 348.398 4.898 0 1 EJAF Cc1ccc2c(c1)OCCC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587535581 LUPXBRCCCVUNTD-HSZRJFAPSA-N 348.442 4.907 0 1 EJAF C/C=C/[C@]1([C@H](C)CC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587811416 FRYKKSNFVXKNJL-SFFIWQBUSA-N 340.280 4.940 0 1 EJAF Cc1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587819787 NNRFFTHUIJPGLW-BBATYDOGSA-N 348.259 4.829 0 1 EJAF O=C(CCc1ccccc1)c1nc2c(C(F)(F)F)cc(F)cc2[nH]1 587953268 HCSMLHYLUGNGIX-UHFFFAOYSA-N 336.288 4.536 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)(c2csc(C(C)C)n2)N1 962957409 TVJGSZYCCFPAMQ-XCLFUZPHSA-N 339.508 4.936 0 1 EJAF Clc1nccc2[nH]c(CC3CCCCC3)c(CN3CCCC3)c12 1772590461 KVAAPKQOZFJCTR-UHFFFAOYSA-N 331.891 4.935 0 1 EJAF Cn1cc(-c2nn3cc(-c4ccccc4)nc3s2)c2ccccc21 1857592519 WNPNZYISWPQQJB-UHFFFAOYSA-N 330.416 4.617 0 1 EJAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@]2(C)C1 2356534985 MBXPDDMFPRWSTF-JPGXNIHCSA-N 346.511 4.920 0 1 EJAF O=C(O)[C@H]1[C@H]2CCCCC2=C2CCCC[C@H]2[C@H]1C(=O)c1ccccc1 4005999 DKWBQLNOCXTUPX-WCIQWLHISA-N 338.447 4.877 0 1 EJAF CCOC(=O)c1c(C)oc2ncnc(Nc3ccc(C(C)C)cc3)c12 20330219 RUCJZBIDQQZHIU-UHFFFAOYSA-N 339.395 4.575 0 1 EJAF CO/C=C(/C(=O)OC)c1ccccc1/C=C/C=C/c1cccc(F)c1 27652347 BOODWZPRLXBQDB-ARRQRTEPSA-N 338.378 4.713 0 1 EJAF CNC1CCC2(CC1)O[C@H](c1ccc(Cl)cc1)c1ccccc12 27709280 FFKRFBSZJMHBQD-NQKNOSNGSA-N 327.855 4.817 0 1 EJAF CCN(CC)CCOc1ccccc1-c1nc2cc(Cl)ccc2[nH]1 43013191 VTIUOQNLKUENTJ-UHFFFAOYSA-N 343.858 4.604 0 1 EJAF COc1cc(-c2cscc2-c2ccc(O)cc2)cc(OC)c1OC 72110242 SKFHLZQSJHFYII-UHFFFAOYSA-N 342.416 4.814 0 1 EJAF c1ccc(CN[C@@H]2CN(Cc3ccccc3)C[C@H]2C2CCCCC2)cc1 96926828 OBHQRLMLLLHIBI-BJKOFHAPSA-N 348.534 4.857 0 1 EJAF CC1CCC(NC(=O)c2cc3ccc(Cl)c(Cl)c3[nH]2)CC1 103285441 HEESFEOUXIPQIB-UHFFFAOYSA-N 325.239 4.783 0 1 EJAF O=C(Nc1nc(-c2ccncc2)cs1)Nc1ccccc1Cl 165713042 UGZXASCTLDVLTB-UHFFFAOYSA-N 330.800 4.503 0 1 EJAF CC(C)CCN1Cc2ccc(NC(=O)N3Cc4ccccc4C3)cc2C1 166638638 SFENNNASSYVTBK-UHFFFAOYSA-N 349.478 4.596 0 1 EJAF CCc1oc2ccccc2c1-c1nc2ccc(Br)nc2[nH]1 586903375 JXQJVAXRJFALKD-UHFFFAOYSA-N 342.196 4.696 0 1 EJAF COc1cc2nc(-c3[nH]c4ccc(F)cc4c3Cl)[nH]c2cc1OC 587175590 VULWUQXCKKCYQO-UHFFFAOYSA-N 345.761 4.521 0 1 EJAF Oc1cc(F)c(Br)cc1-c1cc2c3c(cccc3n1)CC2 587210011 ALQYZIBSCHFVCW-UHFFFAOYSA-N 344.183 4.608 0 1 EJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@H](CO)CC3)c1 587366350 OFUYWTIGYMQNKW-AWEZNQCLSA-N 345.398 4.679 0 1 EJAF CC[C@@H]1CCCC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587604962 WKIDDVAWSHDTAR-CFCCAZDESA-N 338.403 4.693 0 1 EJAF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1cnn(C)c1 587627630 GEOQSAZMUWBPNS-UHFFFAOYSA-N 347.262 4.914 0 1 EJAF Cc1ccccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587818596 IYDZCZSUVDTGMD-GTNSWQLSSA-N 334.232 4.520 0 1 EJAF COc1ccc2c(c1)C[C@H](c1nc3cc(C)c(Cl)cc3[nH]1)CC2 587937136 JDZFRKJSAQSUIG-CYBMUJFWSA-N 326.827 4.806 0 1 EJAF CC/C(=C/c1nc2cc3c(cc2[nH]1)NC(=O)CC3)c1ccc(C)cc1 587968545 UKXFERHFOGYSJF-KAMYIIQDSA-N 331.419 4.707 0 1 EJAF Fc1ccc2c(c1)[C@]1(C=CO2)NCCc2cc(-c3ccccc3)ccc21 962662982 GNNXRRXYGPAOCB-HSZRJFAPSA-N 343.401 4.788 0 1 EJAF Fc1ccc2nc([C@@H]3NCCc4c(Cl)cc(Cl)cc43)ccc2c1 963114205 XPOKMMFUFVWMPC-GOSISDBHSA-N 347.220 4.916 0 1 EJAF CCN(CC)c1ccc(C(=O)Nc2c(-c3ccccc3)noc2C)cc1 1857549180 IGITYQPOEKDFQE-UHFFFAOYSA-N 349.434 4.749 0 1 EJAF CC(C)[C@H](c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2 13741441 SHPVIVQZNPRWJX-GOSISDBHSA-N 326.436 4.792 0 1 EJAF Brc1cccc(Nc2ncnc3[nH]c4ccccc4c23)c1 13803517 MHRKNNUUCCNFPI-UHFFFAOYSA-N 339.196 4.617 0 1 EJAF COc1ccc2c(c1)O[C@@H]1c3ccc(O)c(CC=C(C)C)c3OC[C@H]21 15115198 NYWUHXBEDBSRQB-DYESRHJHSA-N 338.403 4.519 0 1 EJAF endogenous,in-man C[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)Nc1ccccn1 26943739 IIQBXRMRMZEDNV-WNKCOHSCSA-N 340.426 4.563 0 1 EJAF CCCCOC(=O)Nc1cccc2c1CN(C)C[C@@H]2c1ccccc1 28219421 WUNQTSWTUXBZSB-GOSISDBHSA-N 338.451 4.613 0 1 EJAF COc1ccc2c(c1)CCCC(c1cc(OC)c(OC)c(OC)c1)=C2 40380775 XFOMGEKCOAQWBH-UHFFFAOYSA-N 340.419 4.598 0 1 EJAF COc1cc(/C=C\c2cc(O)c3ccsc3c2)cc2c1OCO2 40866814 NCFLKWNDPPVQKH-IHWYPQMZSA-N 326.373 4.515 0 1 EJAF CC(C)C[C@H](C)NC1CCN(c2cccc(-c3cscn3)c2)CC1 48087915 CZELXJPYYNCSFR-INIZCTEOSA-N 343.540 4.803 0 1 EJAF CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)C)c2)[nH]1 71318710 YMBYZMZNBCOMJZ-UHFFFAOYSA-N 342.443 4.820 0 1 EJAF CN(Cc1cccnc1)Cc1coc(-c2ccc(Cl)cc2Cl)n1 72102379 AZVHOKFXZUHOPN-UHFFFAOYSA-N 348.233 4.675 0 1 EJAF CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1Cc1ccncc1 73198951 KVDXMCOJQOGTMB-UHFFFAOYSA-N 340.430 4.618 0 1 EJAF O=C1NC[C@@H](c2ccccc2Cl)[C@H]1c1ccc(Cl)c(Cl)c1 96929866 UUNYJDCLTZOEDK-XHDPSFHLSA-N 340.637 4.644 0 1 EJAF CCC[C@H](Nc1cncc(-c2ccc(CO)cc2)n1)c1ccccc1 139239183 YCNCRZKLXIOMTQ-IBGZPJMESA-N 333.435 4.589 0 1 EJAF CC[C@H](C)C(=O)c1c(O)cc2c3c1OC(C)(C)[C@@H]1CC[C@@](C)(C[C@@H]31)O2 169294376 FUOLYAMVOGPERE-KDRJOKAESA-N 344.451 4.827 0 1 EJAF C/C=C(/C)C(=O)O[C@@H]1CC[C@H]2C(=O)c3oc(C)c(C)c3C[C@]2(C)[C@H]1C 238765602 PLTDSFJXYWTYFF-NLIXOQHPSA-N 344.451 4.566 0 1 EJAF C/C(=C/C(=O)O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@H]2CC[C@H]1C 238771922 LRMPBLZFXZGSEB-NKUHPAFVSA-N 334.456 4.661 0 1 EJAF CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253749880 HVIVDPYRAVUDEJ-GKRFIZMWSA-N 328.496 4.970 0 1 EJAF Cc1c(F)cc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)cc1F 587133476 XVBNXMOGRIFQLR-UHFFFAOYSA-N 328.240 4.715 0 1 EJAF Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3cc(C)cnc3[nH]2)c1 587240260 BCEUJYVEHILOGR-UHFFFAOYSA-N 343.434 4.876 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1c(F)cccc1Cl)CC2=O 587464798 ADHQJWIYKXLEQE-INIZCTEOSA-N 334.774 4.844 0 1 EJAF Cc1cc(Cl)cc2c(C(=O)c3ccccn3)c(C(F)(F)F)[nH]c12 587624656 QROVAGAAOMQBCU-UHFFFAOYSA-N 338.716 4.775 0 1 EJAF COc1ccc(NC(=O)c2c(C)[nH]c3c(C)cc(Cl)cc23)cc1 587627360 TVGZUDNIIMGWQQ-UHFFFAOYSA-N 328.799 4.699 0 1 EJAF CC(C)[C@@H]1CCC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587819422 HUTJDCMGEAIGJU-ZUCKAHLUSA-N 340.280 4.774 0 1 EJAF O=C(CCc1ccccc1)c1nc2cc(F)c(C(F)(F)F)cc2[nH]1 587953655 OWEIJYVQVSCLJF-UHFFFAOYSA-N 336.288 4.536 0 1 EJAF COc1ccc2c(c1)[C@H](CCCOc1ccccc1)N(C(C)C)CC2 962092858 QYLYMIZQBFMTLT-QFIPXVFZSA-N 339.479 4.862 0 1 EJAF Cc1ccc(C(=O)CCC/C=C/c2ccc(C3=NCCO3)cc2)s1 1857594818 OTBOCKMGBSRAPS-HWKANZROSA-N 339.460 4.900 0 1 EJAF Cc1ccc2c(c1)[C@@H](C(=O)Nc1ccccc1)c1ccccc1CO2 27901110 OVPMCGUXQFSWHH-NRFANRHFSA-N 329.399 4.658 0 1 EJAF C[C@@H]1CCCCN(CCCOCCCOc2ccc(Cl)cc2)C1 40410433 IODKXXUNYFKKHX-QGZVFWFLSA-N 339.907 4.638 0 1 EJAF Fc1cccc(COC2=N[C@H](c3ccccc3)[C@@H](c3ccccc3)N2)c1 43067799 WMDIWCHECCRICU-NHCUHLMSSA-N 346.405 4.784 0 1 EJAF COc1ccc(-c2nc(CNCc3cccc4ccccc34)co2)cc1 72102760 QVCKKHUNJWGSAU-UHFFFAOYSA-N 344.414 4.793 0 1 EJAF COc1ccc(-c2ccc3nnc(-c4cccc(Cl)c4)n3c2)cc1 82082355 OMIBRGVWHGFPSQ-UHFFFAOYSA-N 335.794 4.725 0 1 EJAF CCCCCn1c(CCC)nc2c(NCc3ccccc3)ncnc21 82178657 DSTTXTTVQFAUEM-UHFFFAOYSA-N 337.471 4.581 0 1 EJAF CN(C)C(=O)O[C@H](c1cnccc1Cl)c1cccc2ccccc12 103198775 SHCIZQLKRQVJSP-SFHVURJKSA-N 340.810 4.676 0 1 EJAF COc1cc2ccc1Oc1cc(ccc1O)C[C@@H](C)C(=O)CCCC2 238784301 YEICCCJXRQSSFA-CQSZACIVSA-N 340.419 4.667 0 1 EJAF NCc1cc2c([nH]c3ccccc32)c(-c2ccc(C(F)(F)F)cc2)n1 474609028 NUFFZUCXFKIWBB-UHFFFAOYSA-N 341.336 4.861 0 1 EJAF FC(F)(F)Oc1ccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2c1 586883812 DSURHSZDOFMLAH-KBXCAEBGSA-N 344.336 4.833 0 1 EJAF CC(C)COc1cc2nc(C(C)(C)Cl)[nH]c2cc1Br 587009055 UGNCOLFJCMUCCQ-UHFFFAOYSA-N 345.668 4.834 0 1 EJAF C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4ncccc4[nH]3)c21 587030858 LMDHIBGXJQACMM-GFCCVEGCSA-N 334.448 4.917 0 1 EJAF CC(C)(C)Oc1cc(-c2nc3cccc(Cl)c3[nH]2)c(N)cc1F 587136561 RPTZJTYYFNIYQW-UHFFFAOYSA-N 333.794 4.782 0 1 EJAF Fc1cccc([C@H]2C[C@@H]2c2nc3c(Cl)cnc(Cl)c3[nH]2)c1F 587152852 SMPVVWHXTSEJDT-SFYZADRCSA-N 340.160 4.814 0 1 EJAF CCOc1ccc2ccccc2c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587400114 NOOAYHZMUBLKGK-FQEVSTJZSA-N 347.414 4.836 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(-c3ccccc3)on1)CC2=O 587487838 XEEKQLCZFBRFDY-HXUWFJFHSA-N 349.386 4.706 0 1 EJAF Cc1cc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cnc1Cl 587503758 YPPNMFGSZWDQAR-HXUWFJFHSA-N 341.838 4.803 0 1 EJAF Cc1ccccc1-c1[nH]c2ccc(F)c(Cl)c2c1N1CCOCC1 587632105 OXNIMGKRAHYXAF-UHFFFAOYSA-N 344.817 4.772 0 1 EJAF COc1cccc(OCc2ccc(-c3nc4c(O)cccc4[nH]3)cc2)c1 587781724 MWMRDEZUWWBJOE-UHFFFAOYSA-N 346.386 4.523 0 1 EJAF Fc1ccc2c(c1)CC[C@@]21NCCc2cc(-c3ccccc3)ccc21 962671227 WWANMQLTROYDKO-QHCPKHFHSA-N 329.418 4.828 0 1 EJAF c1ccc([C@@H](OCCCn2ccnc2)c2nc3ccccc3s2)cc1 1772645871 SYVNOHWTDBVINK-LJQANCHMSA-N 349.459 4.689 0 1 EJAF CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC(=CC(=O)O)C(=O)O 2356294074 JJZXZBHVKDHJKT-BGRCLHOASA-N 334.456 4.661 0 1 EJAF CC(=CC(=O)O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@@H]2CC[C@H]1C 2356550144 LRMPBLZFXZGSEB-NLCWTHGUSA-N 334.456 4.661 0 1 EJAF COc1cccc([C@H](O)c2nc(-c3ccc(Cl)cc3)cs2)c1 61898573 SDIFAPJJWVMJSI-INIZCTEOSA-N 331.824 4.554 0 3 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@H](O)[C@@H](C)C[C@H]21 26013549 CIVSDEYXXUHBPV-LLLHUVSDSA-N 332.484 4.787 0 1 EJAF CN1CCC[C@H]1COc1cnc(Cl)c(-c2ccc(Cl)cc2)c1 28460736 XEKZEACGPKAUFE-AWEZNQCLSA-N 337.250 4.528 0 1 EJAF CCCCn1nc(Cc2ccc3ccccc3c2)c2ccccc2c1=O 40556631 JXAXXEVUUCSMJI-UHFFFAOYSA-N 342.442 4.941 0 1 EJAF CC[C@@H]1CC[C@H]1N1C(=O)CS[C@H]1c1c(Cl)cccc1Cl 40936495 RUZVVZMPHISXOX-BCQZVRRWSA-N 330.280 4.756 0 1 EJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](C)(OC)C3 45367506 QPEPJQKLVIHQQT-DMSOZLTBSA-N 348.527 4.977 0 1 EJAF CCOc1ccc(-c2cc(N[C@@H](C)c3cccc(OC)c3)ncn2)cc1 82162257 ZUNKYXFPDIFFTM-HNNXBMFYSA-N 349.434 4.724 0 1 EJAF CC[C@@H]1CCC[C@@]23CCN(CC4CCC4)[C@H](Cc4ccc(O)cc42)[C@H]13 102163002 CYFYRIVKNQIWBN-OCYFJXFZSA-N 339.523 4.887 0 1 EJAF Cc1coc2cc3oc(C(=O)N4CCc5ccccc5C4)c(C)c3cc12 103248337 SCNVEYLPAVMGOI-UHFFFAOYSA-N 345.398 4.994 0 1 EJAF CCc1ccc2nc(-c3ccnc(Br)c3Cl)[nH]c2c1 587005461 JCURNOJLEPHCLU-UHFFFAOYSA-N 336.620 4.603 0 1 EJAF Cc1c(-c2ccc(F)cn2)nc2cccc3c2c1-c1ccccc1C3=O 587103285 DZOOEOYTOBGTCD-UHFFFAOYSA-N 340.357 4.956 0 1 EJAF CC(C)(C)c1ccc2nc(CCC(=O)Nc3cccc(F)c3)[nH]c2c1 587163415 QPCGMPCEHRFDNB-UHFFFAOYSA-N 339.414 4.571 0 1 EJAF COc1cc2c3c(c1)O[C@]1(CCCC[C@@H]1c1ccccc1)[C@@H](C2)C3=O 587448189 ZZUUPILQSNHLPQ-FGSXEWAUSA-N 334.415 4.539 0 1 EJAF COc1cccc2nc(-c3cc(OCc4ccccc4)ccc3O)[nH]c12 587783141 XYAWCDKQZPVXRI-UHFFFAOYSA-N 346.386 4.523 0 1 EJAF CC(C)/C=C\[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587814070 FURMZAVRTCSPAO-CNZFAKCFSA-N 326.253 4.550 0 1 EJAF C[C@H]1CCC[C@H](C)C12N[C@H](C)Cc1ccc(F)c(Br)c12 587824040 TUJGYVMYUSIVIQ-SDDRHHMPSA-N 340.280 4.774 0 1 EJAF COc1ccc2c(c1)[C@H](c1ccc(OC(C)C)cc1)N(C(C)C)CC2 962093958 UNWZBDLIWYDJNA-QFIPXVFZSA-N 339.479 4.838 0 1 EJAF COc1cccc2cc3c(cc12)C(=O)N(c1ccc(C(C)C)cc1)C3=O 1857619710 XTAASDSYABSFOW-UHFFFAOYSA-N 345.398 4.772 0 1 EJAF CO[C@@H]1C[C@@H]2[C@](C)(C(=O)O)CCC[C@@]2(C)c2ccc(O)c(C(C)C)c21 2356669144 NZLPMABGNQUXBT-QMKUDKLTSA-N 346.467 4.756 0 1 EJAF CCc1ccc([C@@H](OC2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)cc1 13743597 UMUSLRLIVUOUJJ-KORDQABASA-N 335.491 4.980 0 1 EJAF O=c1oc(Nc2ccccc2Cl)nc2cc(Cl)c(Cl)cc12 13779155 LSPKRLJAHNETQS-UHFFFAOYSA-N 341.581 4.892 0 1 EJAF COc1c(O)c(C(C)C)cc2c1C[C@]1(O)CCCC(C)(C)[C@H]1CC2 14515202 CITPLPFXKJWKOQ-DYESRHJHSA-N 332.484 4.570 0 1 EJAF biogenic Cc1ccc2cccnc2c1C(=O)Nc1ccc(C(F)(F)F)cc1 26147513 ZIDOXJANBNNVAM-UHFFFAOYSA-N 330.309 4.814 0 1 EJAF CCOC(=O)[C@@H](C)c1nc(-c2ccc(F)cc2)oc1-c1ccsc1 27080422 SCTHJWSCXVTDNG-NSHDSACASA-N 345.395 4.876 0 1 EJAF CC(=O)c1ccc(-c2ccc3c(c2)Nc2ccccc2NC3=O)cc1 28710722 FSTJNCLRNUGREG-UHFFFAOYSA-N 328.371 4.866 0 1 EJAF Cn1nc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(C(C)(C)C)cc1 29063996 INGVMZASJJIFQB-UHFFFAOYSA-N 334.419 4.750 0 1 EJAF CC[C@@H]1N=C(S)N(Nc2cccc(Cl)c2)[C@H]1c1ccccc1 29323100 YDHOPXRUPYITGA-HOTGVXAUSA-N 331.872 4.788 0 1 EJAF COc1ccc(C(=O)c2ccc(CN(C)Cc3ccccc3)cc2)cc1 40402539 WQQMJTPJWKIZIZ-UHFFFAOYSA-N 345.442 4.558 0 1 EJAF O=C(CCc1ccccc1)c1ccc(OC(F)F)c(OC(F)F)c1 40846568 XQHOSMPOYDBZSO-UHFFFAOYSA-N 342.288 4.705 0 1 EJAF Fc1ccc(-c2nc(N3CCCC3)nc3c2CCc2ccccc2-3)cc1 45318565 NXIVXDAMVYIPBF-UHFFFAOYSA-N 345.421 4.649 0 1 EJAF Fc1cc(F)cc(CNc2cc(Oc3ccccc3Cl)ncn2)c1 82068327 QFXXRMQUFORJFB-UHFFFAOYSA-N 347.752 4.813 0 1 EJAF COc1cccc(N(C)C(=O)c2ccc(-c3cccc(F)c3)s2)c1 95584419 DVQGVRVKFJFZQU-UHFFFAOYSA-N 341.407 4.839 0 1 EJAF Cc1coc2c1[C@@H](OC(=O)CC(C)C)[C@@]1(C)C(=CCC[C@@H]1C)[C@H]2O 238732979 FYWDXBPEVXTALG-DIHFKTGWSA-N 332.440 4.628 0 1 EJAF CCOc1nn(-c2ccc(C(C)C)cn2)c(C)c1Cc1ccccc1 473096963 BJRRCWUNFBTJML-UHFFFAOYSA-N 335.451 4.689 0 1 EJAF Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3c(C)nccc3[nH]2)c1 586881417 FMTQXIFBQULKOW-UHFFFAOYSA-N 341.414 4.781 0 1 EJAF Clc1cnc(Cl)c2[nH]c([C@H]3C[C@]34CCc3ccccc34)nc12 586886429 PQALLMIFFNVXGM-DIFFPNOSSA-N 330.218 4.636 0 1 EJAF C[C@H]1CCO[C@H](c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)C1 586917122 LMXFTDGHTPCJBI-MADCSZMMSA-N 334.725 4.603 0 1 EJAF Cc1cnc(Cl)c2[nH]c(-c3ccc(C(F)(F)F)cc3F)nc12 587109646 QLFRKLUQTIBTDM-UHFFFAOYSA-N 329.684 4.745 0 1 EJAF COc1ccc(C)cc1NCCCc1nc2ccc(SC)cc2[nH]1 587228297 AOYDXNJADUNPCI-UHFFFAOYSA-N 341.480 4.647 0 1 EJAF CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2cc(F)cnc2[nH]1 587247214 KYIBQULHDDDSLN-UHFFFAOYSA-N 348.381 4.512 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccc(Cl)cc1)(C(C)C)O2 587378688 OWOOZQXVRABDTC-HXUWFJFHSA-N 343.854 4.833 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(CCc1cccc(F)c1)CC2=O 587465188 AUXNKVCJPNRTCY-NRFANRHFSA-N 342.410 4.841 0 1 EJAF CC(=O)CC/C=C\CC[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587521921 GRSBYKDBRVOTPB-LJBSOROUSA-N 340.463 4.995 0 1 EJAF COc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1 587525449 OVTYKAOMDBZGAA-QFIPXVFZSA-N 336.431 4.763 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C2=CC=CC=CC2)N1 587823528 PVPOGWQCVIYZGI-DIFFPNOSSA-N 334.232 4.606 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC2(C)C)N1 587824448 WUOBZXMUWJVIFP-MGPLVRAMSA-N 326.253 4.528 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2cc(Cl)c(Cl)nc2[nH]1 587929440 JUGZTBFBPWAEHP-BMLIUANNSA-N 348.233 4.719 0 1 EJAF CCOC(=O)c1ccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2c1 587967438 NLRWWXOOTGTIKA-UHFFFAOYSA-N 336.435 4.579 0 1 EJAF COc1cc2nc(/C=C\c3cccc4ccccc34)[nH]c2cc1OC 587969490 UIQCSAWUYZRWPM-KHPPLWFESA-N 330.387 4.904 0 1 EJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3cc(-n4cccn4)c(F)cc3[nH]2)C1 587970000 WWJBFHIATOUPKQ-CHWSQXEVSA-N 326.419 4.818 0 1 EJAF Cc1cccc([C@@]2(C(F)(F)F)NCCc3ccc(F)c(C)c32)c1C 962302549 UAGBEGNOAOWUJE-GOSISDBHSA-N 337.360 4.703 0 1 EJAF CO[C@@H]1O[C@@H]2OC[C@H](CCC=C(C)C)[C@@H]3CCC(C)=CCC=C1[C@H]23 2356460130 KAYSVGOCNJQKMY-VXCLMFOKSA-N 332.484 4.997 0 1 EJAF CCC(C)=CC(=O)O[C@@H]1c2c(C)coc2C[C@]2(O)CCC[C@H](C)[C@]12C 2356499981 NWHCWVQWNGWGCK-LWILDLIXSA-N 346.467 4.642 0 1 EJAF CCCN1C(=O)C[C@@H](c2ccc(OC)cc2)Sc2ccccc21 253147 WVMFOUVEJLXUEA-SFHVURJKSA-N 327.449 4.675 0 1 EJAF CC(C)C[C@H](N)c1nc2ccccc2n1Cc1ccc(Cl)cc1 19734907 UDFYSKSCMFCGAE-INIZCTEOSA-N 327.859 4.784 0 1 EJAF C1=C(CCCN2CCN(Cc3ccccc3)CC2)c2ccccc2CC1 22938184 BURLNZFZEWVOBR-UHFFFAOYSA-N 346.518 4.614 0 1 EJAF O=c1oc2ccccc2c(=S)n1Cc1ccc(Cl)c(Cl)c1 53297822 YUNXQQISOWEGBM-UHFFFAOYSA-N 338.215 4.679 0 1 EJAF c1ccc(Cn2cc(COc3ccc(-c4ccccc4)cc3)nn2)cc1 72180625 LEQNFXZGSBIFNT-UHFFFAOYSA-N 341.414 4.572 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]31 586991689 VPEFYLLBXJWBDA-BNBDDXAPSA-N 339.394 4.763 0 1 EJAF Fc1ccc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c2c1 587017856 RKCCLQKMKACAOG-UHFFFAOYSA-N 330.775 4.541 0 1 EJAF Cc1ccc2c3c(cc([C@H]4CCCOC4)nc13)-c1ccccc1C2=O 587100741 HENYVSLFGXRETN-AWEZNQCLSA-N 329.399 4.649 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1ccc(-c4cccs4)cc1)[C@@H](C2)C3=O 587449098 DXCMLYZVFHJMLZ-HRAATJIYSA-N 348.423 4.912 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(F)cc1Cl)CC2=O 587466822 MXRVIDGSIJURKA-KRWDZBQOSA-N 334.774 4.844 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(C)c(F)c1F)CC2=O 587468713 ZBVNCUMTQCBQIA-INIZCTEOSA-N 332.346 4.638 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CCC)(c1ncccc1C)CC2=O 587484987 HRKSWXKTMWDYSL-OAQYLSRUSA-N 339.435 4.709 0 1 EJAF CCCC[C@@]1(CC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604233 VJUDMIFONHDEPP-YLJYHZDGSA-N 326.392 4.693 0 1 EJAF CC[C@@H]1CCC[C@]2(C1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587817050 HNORFBXLUAUSKU-XWCIJXRUSA-N 340.280 4.918 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C2CCCCC2)N1 587824873 ZONNNUMWSZLITA-HWPZZCPQSA-N 326.253 4.744 0 1 EJAF CC(C)=CCc1c(O)cc(C)cc1Oc1cc(C)c(C(=O)O)c(O)c1 1857588788 JNDPCNXYWRBUHN-UHFFFAOYSA-N 342.391 4.714 0 1 EJAF O=C(Oc1ccccc1)N1CCC(CCn2ccc3ccccc32)CC1 1857635317 JZAAKPQVEKYYKP-UHFFFAOYSA-N 348.446 4.942 0 1 EJAF COc1ccc([C@@H]2CC(=O)c3c(ccc(CC=C(C)C)c3O)O2)cc1 1857651001 LQMLWZICSZXYBK-IBGZPJMESA-N 338.403 4.616 0 1 EJAF CC(C)Cn1c(SCc2cccc(F)c2)nc2ccsc2c1=O 7002561 KHSWRMMZJKIKQQ-UHFFFAOYSA-N 348.468 4.545 0 1 EJAF CC(C)CCc1cc(NCC(C)C)nc(NCc2ccccc2)n1 40954567 CHSZLIPRBWRPMR-UHFFFAOYSA-N 326.488 4.745 0 1 EJAF c1ccc(-c2ccccc2O[C@H](c2cccnc2)C2CCNCC2)cc1 43079976 ORQNDGDHUCGODU-QHCPKHFHSA-N 344.458 4.868 0 1 EJAF CC(C)=CCC[C@]1(C)C=Cc2c(O)cc(O)c(C(=O)C(C)C)c2O1 95573051 OLYZNXMROGZGDE-HXUWFJFHSA-N 330.424 4.847 0 1 EJAF C[C@H]1C[C@H]2C[C@](c3cccc(O)c3)(CCN2CCc2ccccc2)C1 96910731 MCUMKKZULUPVSC-HARLFGEKSA-N 335.491 4.767 0 1 EJAF O=C1N(c2cc3ccccc3s2)CCN1c1cnccc1C1CC1 144306357 JOSZQSQDEZFKGH-UHFFFAOYSA-N 335.432 4.620 0 1 EJAF NC(=O)c1cc2c(-c3ccc(Oc4ccccc4)cc3)cncc2s1 220546760 PFGOEFSTXFYSRJ-UHFFFAOYSA-N 346.411 4.855 0 1 EJAF Cc1ccc(-c2cnc(C3(NCc4ccccc4)CCCC3)[nH]2)cc1 473095120 XEVOIRXAQCTFIK-UHFFFAOYSA-N 331.463 4.944 0 1 EJAF Brc1ccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2c1 586884948 KFPXNRLGLJGVCI-KDOFPFPSSA-N 339.236 4.697 0 1 EJAF COc1cccc2nc(Cc3sc(-c4ccccc4)nc3C)[nH]c12 587011977 OURLLZLYXUJUPD-UHFFFAOYSA-N 335.432 4.594 0 1 EJAF Cc1cnc(Cl)c2[nH]c(Cn3ccc4ccc(Cl)cc43)nc12 587079927 IRAGZVLVWXFLCZ-UHFFFAOYSA-N 331.206 4.576 0 1 EJAF CCC[C@]1(CCc2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446167 UUZCEGKSIDROPR-XMSQKQJNSA-N 336.431 4.614 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc3ncccc3c1)CC2=O 587486433 BULKPCOUYSSAHN-FQEVSTJZSA-N 333.387 4.599 0 1 EJAF CCCOc1cccc(Cc2nc3ccc4nc(C)ccc4c3[nH]2)c1 587778581 NQWMAHIWCVNAMG-UHFFFAOYSA-N 331.419 4.799 0 1 EJAF CCOc1ccccc1-c1cccc(-c2nc3cc(F)cnc3[nH]2)c1 587780228 PHZINCYFBZEHKF-UHFFFAOYSA-N 333.366 4.830 0 1 EJAF CC[C@@H]1CCC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587822649 LUKSNGWZLWCBME-KANYHAFZSA-N 326.253 4.528 0 1 EJAF CC(=O)Nc1ccc(-c2nc(-c3cc(F)ccc3F)cs2)cc1 587922435 QGFKIRHYJTUVPZ-UHFFFAOYSA-N 330.359 4.714 0 1 EJAF CSc1ccc(-c2csc(-c3ccc4c(c3)OCO4)n2)cc1 587924643 HCLFERCPGMLDGU-UHFFFAOYSA-N 327.430 4.928 0 1 EJAF O=C1C[C@@H](CCCCCCc2ccc(O)cc2)Oc2cccc(O)c21 653899297 PTOMHFHLAQHNMB-QGZVFWFLSA-N 340.419 4.625 0 1 EJAF O=C(Nc1ccc2sc(-c3ccccc3)nc2c1)c1cscn1 1772573449 KHNHLCCZWYCYFU-UHFFFAOYSA-N 337.429 4.672 0 1 EJAF CCCCn1c(S(=O)(=O)c2ccc(C)cc2)cc2ccccc21 1857602378 IHWAJQQBXKIHBH-UHFFFAOYSA-N 327.449 4.583 0 1 EJAF CC(=CC(=O)NC12CC3CC(CC(C3)C1)C2)c1cccc(Cl)c1 1857624357 BRLDKRMMRQDVOD-UHFFFAOYSA-N 329.871 4.828 0 1 EJAF CC[C@H](C)c1cc(C=O)cc2cc(C(=O)c3ccc(OC)cc3)oc12 1857641348 SBONXGBGDMMQHZ-ZDUSSCGKSA-N 336.387 4.998 0 1 EJAF COc1ccc2c(c1CC=C(C)C)OC[C@@H]1c3ccc(O)cc3O[C@@H]21 2356712118 QKPZTMFVCXJEEK-UTKZUKDTSA-N 338.403 4.519 0 1 EJAF COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(O)c(C(C)C)c3CC[C@H]21 3203936 VEJJMTHWRMKGKN-DUXKGJEZSA-N 330.468 4.699 0 1 EJAF biogenic CCOC(=O)c1[nH]c2ccccc2c1Sc1ccccc1OC 13680295 HNUDKMLDCUYQKW-UHFFFAOYSA-N 327.405 4.504 0 1 EJAF COc1cccc2nc(Nc3c(C)cccc3Cl)c3cncn3c12 13860302 NWSYOBUIPKAVEH-UHFFFAOYSA-N 338.798 4.597 0 1 EJAF COc1ccc(-c2cc3c(OC)cc(OC)cc3[nH]c2=S)cc1 26572430 NGZZTQNDRSBUEW-UHFFFAOYSA-N 327.405 4.590 0 1 EJAF COc1ccc2c(Cc3ccc(Cl)cc3)cc(CC(=O)O)cc2c1 26644959 MEXZUEHOTWFTEA-UHFFFAOYSA-N 340.806 4.720 0 1 EJAF FCCCCCc1ccc(CCOc2ncnc3ccccc23)cc1 28950603 USOPHSDSXDFIGW-UHFFFAOYSA-N 338.426 4.934 0 1 EJAF CCCCC[C@H]1O[C@H]1[C@@H](/C=C/CCCCCCCC(=O)O)OC 33820477 WLOMJJRDPWCKSV-GHOUCCNMSA-N 326.477 4.721 0 1 EJAF C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34C=CCO4)[C@@H]21 43206350 QLCLQHCJXWSVTF-JGUZPDMNSA-N 326.480 4.699 0 1 EJAF C[C@@H](CCc1ccccc1)Nc1cc(Oc2cccc(F)c2)ncn1 82067639 IVLCJGJGXCBASM-HNNXBMFYSA-N 337.398 4.841 0 1 EJAF CCOc1cccc(-c2cc(N[C@@H]3CCc4ccccc43)ncn2)c1 82162030 UJMYPHQVCSBTJJ-LJQANCHMSA-N 331.419 4.642 0 1 EJAF O=C1NC[C@@H](c2ccc(Cl)c(Cl)c2)[C@@H]1c1ccc(Cl)cc1 96929839 IJNVPBUKXATNNR-WFASDCNBSA-N 340.637 4.644 0 1 EJAF CC[C@H](COc1cccc(Cl)c1)OC(=O)N[C@@H](C)c1ccccc1 103188897 RVJWPYWAHBKUIO-WMLDXEAASA-N 347.842 4.985 0 1 EJAF CN1CCc2c(c3cc(Cl)ccc3n2Cc2ccc(Cl)cc2)C1 168994262 PTSDCSIDVPXWAO-UHFFFAOYSA-N 345.273 4.984 0 1 EJAF Cc1c(O)c2ccccc2c2c1sc(=NCCc1ccccc1)n2C 377807258 JUYUFLUDXMRTRT-UHFFFAOYSA-N 348.471 4.550 0 1 EJAF Clc1ccc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c2n1 587192943 LVLPKWOTYHFZSB-UHFFFAOYSA-N 348.837 4.818 0 1 EJAF O=Cc1ccccc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587207401 SLFCGQRQQDHMMQ-UHFFFAOYSA-N 335.362 4.926 0 1 EJAF CSc1ccc([C@]2(C(C)C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587408652 CXBJBRUSSRFMFU-HXUWFJFHSA-N 341.476 4.816 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(C(F)(F)F)c(C(=O)c3cnn(C)c3)c2c1 587641610 NLSZXMCPZVRAFG-SNVBAGLBSA-N 349.356 4.665 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(-c3cc(F)ccc3O)c(CC(=O)O)c2c1 587643550 VNESFCCFYMIITI-LLVKDONJSA-N 341.382 4.820 0 1 EJAF O[C@@H](CCCN1CCC(Cc2ccccc2)CC1)c1ccc(F)cc1 17152 CXYXHYOECWGCQT-QFIPXVFZSA-N 341.470 4.594 0 1 EJAF CSc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1 38248277 NEQPIGQSLNSVDO-MDWZMJQESA-N 326.392 4.960 0 1 EJAF CCN1CC=C(c2c[nH]c(-c3ccc(F)cc3)c2-c2ccncc2)CC1 49087938 JTNDMLYOUULPRI-UHFFFAOYSA-N 347.437 4.992 0 1 EJAF Cc1cc2c(cc1C)C[C@](CCN(C)C)(c1ccc(Cl)cc1)OC2 53226577 CKAYIZBXWANCAU-OAQYLSRUSA-N 343.898 4.877 0 1 EJAF COc1cc2c(Cc3cnc4ccccc4c3)cnc(C)c2cc1OC 145122818 WZHUFUVASAJFQZ-UHFFFAOYSA-N 344.414 4.699 0 1 EJAF CN1CCc2c(c3cc(Cl)ccc3n2Cc2cccc(Cl)c2)C1 169350480 GBNZSRSQBJNGOS-UHFFFAOYSA-N 345.273 4.984 0 1 EJAF O=Nc1c([C@@H]2C(=O)Nc3c2cccc3C(F)(F)F)[nH]c2ccccc12 169729502 AZHYRBUJKNGBKI-GFCCVEGCSA-N 345.280 4.669 0 1 EJAF COC(=O)/C=C(\C)CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 238767459 BNYWADFAGBPZJB-YIEDZISJSA-N 336.516 4.880 0 1 EJAF Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2cc(=N)[nH]cc2[nH]1 587074562 XHKHAXNNRNNCAD-UHFFFAOYSA-N 334.810 4.666 0 1 EJAF COc1c(F)ccc(F)c1-c1nc2cc(Cl)cc(Cl)c2[nH]1 587132390 DWODCMOUAZGGIC-UHFFFAOYSA-N 329.133 4.824 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(C(C)C)c1O)CC2=O 587491916 XGWJZDBGAUJHJV-LJQANCHMSA-N 340.419 4.880 0 1 EJAF CC(C)[C@@]1(Cc2cccnc2)CC(=O)c2ccc3c(c2O1)CCCC3 587514094 GLCPLCQRHJQHEZ-JOCHJYFZSA-N 335.447 4.563 0 1 EJAF C[C@H](c1ccccc1)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601439 FZVNBIMEPUOGIE-LNHNDHHWSA-N 346.382 4.526 0 1 EJAF COc1cc2nc([C@H]3C[C@@]3(C)c3ccccc3OC)[nH]c2cc1Cl 587928643 AJHOHAIRKCFSJT-BLVKFPJESA-N 342.826 4.679 0 1 EJAF COc1ccc2nc3n(c2c1)[C@H](c1c(F)cccc1Cl)SC3 5544228 BMONISGQURZTRR-INIZCTEOSA-N 334.803 4.631 0 1 EJAF Cc1ccc2nc(-c3cccnc3)nc(NCc3ccccc3)c2c1 13743202 PNYABGOOHRKUSU-UHFFFAOYSA-N 326.403 4.612 0 1 EJAF OC[C@H](c1ccccc1)[C@H]1CCCCN1CCCCc1ccccc1 64491890 MGISPZACVQKKJZ-DHIUTWEWSA-N 337.507 4.640 0 1 EJAF in-vivo NCCS[C@@](Cc1ccccc1)(c1ccccc1)c1cccc(O)c1 84653108 SMJWIGDRUAPMSN-QFIPXVFZSA-N 349.499 4.570 0 1 EJAF Cc1c(Sc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1C 114360696 MZXTWQCBLHBIKZ-UHFFFAOYSA-N 331.824 4.990 0 1 EJAF Cc1cnc(Nc2ccccc2Cl)nc1Nc1cc(C2CC2)[nH]n1 203004900 VIWQNQYNQZZOIG-UHFFFAOYSA-N 340.818 4.526 0 1 EJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC=C2c1cc[nH]n1 253690859 NRHKVTYEWPUDKS-YMDUPTGGSA-N 338.495 4.727 0 1 EJAF Fc1cc(Br)c2[nH]c([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2c1 586882792 CCHUBDRYMNDWAN-OXKORPGDSA-N 349.247 4.932 0 1 EJAF CC[C@@H](C)[C@@H]1Cc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586990692 NVDLRUPUJKMQOT-OLZOCXBDSA-N 343.426 4.913 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@H](C1CC1)CC3 586991496 NLOWILNBCIYILY-LBPRGKRZSA-N 327.383 4.592 0 1 EJAF C[C@@H](c1nc2c(F)cnc(Cl)c2[nH]1)c1ccccc1C(F)(F)F 587096570 DAIDDCCXYGMFPL-SSDOTTSWSA-N 343.711 4.921 0 1 EJAF COCCc1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1 587362502 INHXDPBQCVNLMW-UHFFFAOYSA-N 333.387 4.846 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@@H](Cc3ccccc3)C1)O2 587406022 CSSXKHXXJLTBQJ-JTSKRJEESA-N 335.447 4.714 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccccc1)(c1cccs1)O2 587411053 AQWJDUQHTPTKFO-OAQYLSRUSA-N 349.455 4.742 0 1 EJAF COc1cc2nc([C@@H]3C[C@]3(C)c3ccccc3OC)[nH]c2cc1Cl 587928647 AJHOHAIRKCFSJT-HXPMCKFVSA-N 342.826 4.679 0 1 EJAF COc1cccc(C2(c3nc4ccc5ncccc5c4[nH]3)CCCC2)c1 587933486 PLSWUNWNMHFNBR-UHFFFAOYSA-N 343.430 4.980 0 1 EJAF O=C(/C=C/c1ccccc1)n1c(-c2ccccc2O)nc2ccccc21 653702274 LERHFRDMMUENGS-CCEZHUSRSA-N 340.382 4.763 0 1 EJAF CCc1ccc([C@@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)s1 962701719 LMJDIFSZMAWDAA-YJYMSZOUSA-N 347.524 4.903 0 1 EJAF CN(C/C=C/c1ccc(Cl)cc1)Cc1ccc2c(c1)OCCC2 1772627721 MYIDXHNLAPAZBI-DUXPYHPUSA-N 327.855 4.810 0 1 EJAF C[C@H](CO)CCC[C@H](C)[C@H]1CC[C@H](C)c2c(O)cc(C(=O)O)cc21 2356831766 JRPWTYGKVNMSIR-RZLSGREXSA-N 334.456 4.506 0 1 EJAF Cc1ccc2c(c1)[C@@H]1[C@@H](CO2)C(c2ccccc2)=NN1c1ccccc1 5823933 ZQOUCZOCNWBKAT-NZQKXSOJSA-N 340.426 4.969 0 1 EJAF CC[C@@H](c1ccccc1)[C@H]1C(=O)C[C@@](CC)(c2ccccc2)OC1=O 13760312 YHXHGOWELPMLIY-VCOUNFBDSA-N 336.431 4.618 0 1 EJAF Oc1ccc(Cl)cc1-n1ccnc1-c1ccc(C(F)(F)F)cc1 26747306 SJUIMOBXGMTIDW-UHFFFAOYSA-N 338.716 4.917 0 1 EJAF COc1c2ccoc2cc2oc(-c3ccc(Cl)cc3)cc(=O)c12 28712679 LVMLHPDGOHZQFQ-UHFFFAOYSA-N 326.735 4.868 0 1 EJAF CN(Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1 40471840 XCOGIMDBQHELKZ-ZWKOTPCHSA-N 341.326 4.832 0 1 EJAF Cn1ccc2c(-c3ccc4c(c3)OCCO4)cc3c(c21)[C@@H]1CC[C@H]3O1 72134813 WMRMXAAAFUQIBY-AEFFLSMTSA-N 333.387 4.523 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1[C@H](O)CC(C)=C[C@@H]21 95618763 DJCKLUPKZRLTPE-XAUMDUMWSA-N 330.468 4.707 0 1 EJAF world CC[C@H]1O[C@@H]2c3ccccc3[C@H](C)O[C@@H]2[C@H]1OCc1ccccc1C 103281945 SRHJEZROCXUXPN-MCBQPRCJSA-N 338.447 4.890 0 1 EJAF Brc1cccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12 586885991 YHWNYTFKAGBLAA-PXDYOCJYSA-N 331.257 4.793 0 1 EJAF Cc1cc(C)c2[nH]c(-c3csc(-c4ccc5c(c4)CCO5)n3)nc2c1 587018184 YGCBOKUUQOUROM-UHFFFAOYSA-N 347.443 4.905 0 1 EJAF C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc3c(cc2[nH]1)OCO3 587113942 PDDLRLQQYXXGBD-SNVBAGLBSA-N 348.324 4.657 0 1 EJAF Cc1cc(F)c2[nH]c(-c3cc(Br)c(F)cc3F)nc2c1 587137724 IDHTWPBSJNNJRC-UHFFFAOYSA-N 341.130 4.718 0 1 EJAF CC(C)(C)c1cccc2nc(-c3cc(Br)cnc3F)[nH]c12 587178191 UVGBFAASEGBALM-UHFFFAOYSA-N 348.219 4.824 0 1 EJAF Cc1csc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)n1 587208512 SMGLPDCIAJLMNF-UHFFFAOYSA-N 328.396 4.878 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C3CC3)oc3ccc(O)cc13)O2 587414527 VTFZFBAYGWUWHA-GOSISDBHSA-N 349.386 4.613 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1cccc(C)c1F)CC2=O 587468316 WEFUYEXZCKLRRU-FQEVSTJZSA-N 328.383 4.673 0 1 EJAF CCCc1ncc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1 587534970 GTSOESXMLIQATM-MRXNPFEDSA-N 327.449 4.681 0 1 EJAF CCOC(=O)CCc1c(-c2ccccn2)[nH]c2ccc(F)c(Cl)c12 587632291 SRMNHNKKBHFOIC-UHFFFAOYSA-N 346.789 4.518 0 1 EJAF C=C=C[C@@]1(C(C)(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587812842 LHAWKBGOZCRAKQ-APPDUMDISA-N 338.264 4.705 0 1 EJAF Cc1cccn2cc(Cc3nc(-c4cc(F)ccc4F)cs3)nc12 587922423 PVJBQAPLYIGJTR-UHFFFAOYSA-N 341.386 4.635 0 1 EJAF COc1ccc2cc([C@@H](C)c3nc4ccc(OC)cc4[nH]3)ccc2c1 587934285 IRKGTUDEFBANOB-CYBMUJFWSA-N 332.403 4.885 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc3c(F)cccc3[nH]2)N1 962939832 BYDKVCDTWXRYBS-XUSGNXJCSA-N 333.410 4.802 0 1 EJAF Cc1ccc(NC(=O)c2nc3cc(C(F)(F)F)ccc3s2)cc1 1857744342 RRMUJKXFXSEDLP-UHFFFAOYSA-N 336.338 4.876 0 1 EJAF C[C@@H](N)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 2356388862 VNIVBQUTGDGBOE-SCTSSVBTSA-N 346.603 4.923 0 1 EJAF Cc1ccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)cc1C 481685 VRVRLVRCPRHMCY-UHFFFAOYSA-N 327.383 4.767 0 3 EJAF COc1cccc([C@](C)(O)c2nc(-c3ccc(C)c(C)c3)cs2)c1 61908475 ZHAJOHXANNKDQW-FQEVSTJZSA-N 339.460 4.691 0 3 EJAF c1c[nH]c(-c2ccc(-c3cc4ccc(-c5ncc[nH]5)cc4[nH]3)cc2)n1 5117227 REMCIPOZDWJTAJ-UHFFFAOYSA-N 325.375 4.615 0 1 EJAF C[C@H]1CC[C@@H]2C(=CCC[C@@]2(C)C(=O)O)[C@]1(C)CC[C@@H](C)CC(=O)O 15266628 RGUIVLSKJWVPDX-UFHWLQSSSA-N 336.472 4.741 0 1 EJAF endogenous,in-man CN(C)CCCN1c2ccccc2Sc2ccc(CN=O)cc21 169728739 MWFHFMLCTJKWTL-UHFFFAOYSA-N 327.453 4.507 0 1 EJAF C=C(C)[C@H]1CC/C(C)=C/CC[C@H](C)C(=O)CC/C(COC)=C\[C@@H]1O 206545143 KWAQCPGXANDQMY-HENSWDHTSA-N 334.500 4.618 0 1 EJAF Cc1cc(Cc2nc3c(C)ccc(C)c3[nH]2)ccc1Br 586977545 QQEDYWKQDIKINH-UHFFFAOYSA-N 329.241 4.841 0 1 EJAF O=C(c1ccccc1)c1ccc2nc(-c3cnc(Cl)s3)[nH]c2c1 587022923 FKSUNQGAJJKPOL-UHFFFAOYSA-N 339.807 4.571 0 1 EJAF O[C@@H](c1nc2cc(Cl)cc(Cl)c2[nH]1)c1ccccc1Cl 587059090 MCUWNWNLYHQMKF-CYBMUJFWSA-N 327.598 4.605 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(CC(C)C)c3ccccc13)O2 587391066 OXQUFSDNGRQAQM-OAQYLSRUSA-N 348.446 4.894 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](CCc1ccccc1)(C(C)(C)C)O2 587403478 NACYXZKWNSKZFX-JOCHJYFZSA-N 337.463 4.960 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(CCc1ccc(Cl)s1)[C@@H](C2)C3=O 587449765 HCTFWUKIMZMYRD-SCLBCKFNSA-N 348.851 4.549 0 1 EJAF CCCOc1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587477475 CPOJDKHHZCZJGE-FQEVSTJZSA-N 340.419 4.840 0 1 EJAF C[C@]1(c2ccc(F)c(F)c2F)CC(=O)c2ccc3c(c2O1)CCCC3 587507194 PABBXAUHGJNMPG-HXUWFJFHSA-N 346.348 4.863 0 1 EJAF O=C1C[C@@]2(CC[C@H]2OCc2ccccc2)Oc2c1ccc1c2CCCC1 587522663 JTYBWMUQINJLQM-FYYLOGMGSA-N 348.442 4.649 0 1 EJAF CCc1c(-c2ccc(OC(F)(F)F)cc2)[nH]c2c(C(=O)O)cccc12 587637334 GUGYDIINRNIWRZ-UHFFFAOYSA-N 349.308 4.994 0 1 EJAF CCOC(=O)c1c(-c2cnn(CC)c2)[nH]c2ccc([C@@H](C)CC)cc12 587642467 MAXXOUMMEQBOAN-ZDUSSCGKSA-N 339.439 4.742 0 1 EJAF CCC[C@H](C)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587813188 MXSNWGSSKMDDHU-LYOVBCGYSA-N 328.269 4.774 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CC3(CCCC3)C2)N1 587818060 PGRUNCHODTZVDQ-LLVKDONJSA-N 338.264 4.672 0 1 EJAF COc1ccc(C[C@H](C)c2nc3cc(Cl)c(F)cc3[nH]2)cc1OC 587927914 ZEOBEHXOVBTFPW-JTQLQIEISA-N 348.805 4.719 0 1 EJAF COc1ccc([C@@H](c2ccccc2)c2nc3c(Cl)ccnc3[nH]2)cc1 587931606 BLGJQSVMPNHQKO-QGZVFWFLSA-N 349.821 4.800 0 1 EJAF CC(C)=C[C@H]1c2c(O)cc(C)cc2Oc2cc(C)c(C(=O)O)c(O)c21 1857611048 QTLLHGQURQYFIF-LBPRGKRZSA-N 340.375 4.617 0 1 EJAF C[C@@H]1CCCC(=O)N(C)C=CCC[C@@H](C)C(=O)O[C@H](C(C)(C)C)C1 1857621841 WRIPSIKIDAUKBP-ZACQAIPSSA-N 337.504 4.543 0 1 EJAF CC1(C)[C@H]2CC[C@]3(C)[C@H](CC[C@@H]4C=C[C@H](O)[C@]43C)[C@]2(C)CC[C@H]1O 2356397201 JFYPLXOOAASGRS-PJFNSYGUSA-N 332.528 4.553 0 1 EJAF CC1(C)O[C@@]2([C@@H]3CCC[C@H](Cc4ccccc4)C3)CC[C@H]1[C@@H](N)C2 2356664782 HZFQAIPMRCBXFO-KOVVAJLHSA-N 327.512 4.711 0 1 EJAF CCCNc1nc(C)cc(-c2cc(-c3ccc(Cl)cc3)on2)n1 13657600 LXNBWEUPGLHHTO-UHFFFAOYSA-N 328.803 4.582 0 3 EJAF Cc1ccc(-c2c[nH]c([C@H](O)c3ccc(Cl)c(Cl)c3)n2)cc1 61927548 LHWNRTVAEXNXRC-MRXNPFEDSA-N 333.218 4.774 0 3 EJAF Cc1ccc(CNc2nc(NC(C)C)nc3ccsc23)c(C)c1 61927954 ZMYWSNFNELFRGD-UHFFFAOYSA-N 326.469 4.741 0 3 EJAF Cc1onc(C(C)(C)C)c1C(=O)NCc1ccc(C(C)(C)C)cc1 775742 QJYAPDPARHYVLX-UHFFFAOYSA-N 328.456 4.508 0 1 EJAF CCC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1 5882805 HXDHEULRTMAZGX-UHFFFAOYSA-N 338.480 4.633 0 1 EJAF S=c1[nH]c(-c2ccc(Cl)cc2Cl)nn1Cc1ccccc1 13536871 FPUIQOKDKODNJK-UHFFFAOYSA-N 336.247 4.963 0 1 EJAF CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)c1ccccc1 28349951 OLHWILBCOSCJGY-KRWDZBQOSA-N 333.472 4.835 0 1 EJAF O=C(Nc1ccsc1)NC1CCN(CC2=CCCCCCC2)CC1 28708520 YKQBWFFYESKLHW-UHFFFAOYSA-N 347.528 4.615 0 1 EJAF c1ccc2nc3c(nc2c1)c1ccccc1n3CCCN1CCCCC1 31848210 BCQYNIAEIQWHSJ-UHFFFAOYSA-N 344.462 4.614 0 1 EJAF O=C(CCCCCCC/C=C/c1ccc2c(c1)OCO2)N1CCCC1 34885283 HRMXETZEKQCWBC-UXBLZVDNSA-N 343.467 4.782 0 1 EJAF endogenous,in-man O=C(Nc1ccccc1)N1CCc2sccc2[C@@H]1c1ccccc1 52685615 HHIAUFKPFQHAOW-IBGZPJMESA-N 334.444 4.928 0 1 EJAF Cc1cc2cc(N[C@H](c3ccncc3)[C@H]3CCCCC3=O)ccc2[nH]1 66262128 FPPQMKHCLUMQNK-GHTZIAJQSA-N 333.435 4.784 0 1 EJAF Cc1coc2cc3oc(C(=O)Nc4ccc(C(=O)O)cc4)c(C)c3cc12 103248323 JTMHGTMPEMLUGY-UHFFFAOYSA-N 349.342 4.746 0 1 EJAF C[C@@H](C(=O)Nc1ccc([C@H]2CCCNC2)cc1)c1cccc(Cl)c1 117728122 LRXIKLKVAKSVPP-PBHICJAKSA-N 342.870 4.549 0 1 EJAF CN1[C@@H]2CC[C@@H]1CC(O[C@@H](c1ccccc1)c1ccccc1F)C2 137119973 FLMFVONYZLSMMT-LZJOCLMNSA-N 325.427 4.557 0 1 EJAF Cc1cc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c2cc1F 587060951 QZBGVCRDRYMTOV-UHFFFAOYSA-N 327.746 4.986 0 1 EJAF Cc1cc2nc([C@H](N)Cc3c[nH]c4cc(Cl)ccc34)[nH]c2cc1C 587079659 JXWYWEWWURPEJE-OAHLLOKOSA-N 338.842 4.557 0 1 EJAF Fc1cccc(C2(F)CC(c3nc4ccc5ncccc5c4[nH]3)C2)c1 587131508 LKYBCNXVNCCEOH-UHFFFAOYSA-N 335.357 4.993 0 1 EJAF Fc1cccc([C@H]2C[C@H]2c2nc3c(Cl)cnc(Cl)c3[nH]2)c1F 587152850 SMPVVWHXTSEJDT-HTQZYQBOSA-N 340.160 4.814 0 1 EJAF Cc1nc2cccc3c2c(c1[C@@H]1CCCCC1=O)-c1ccccc1C3=O 587206677 GNPBPHHLXZBMME-MRXNPFEDSA-N 341.410 4.981 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2CC[C@@H]1C 587476746 ARDAEANZKOBXEJ-RCDICMHDSA-N 336.431 4.788 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(CC/C=C\CCC(C)=O)CC2=O 587489701 PNNNQGXIUDFKOE-QEVIJRNUSA-N 344.451 4.774 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(Cl)CCC2)N1 587702672 DWCPJRFXPUIICM-VFZGTOFNSA-N 344.655 4.624 0 1 EJAF CCOc1ccccc1-c1cccc(-c2nc3cc(OC)ncc3[nH]2)c1 587780211 OEQHDZCTEQOLKY-UHFFFAOYSA-N 345.402 4.699 0 1 EJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ncccc1C 587860311 QQDLBKUPGJTJHB-UHFFFAOYSA-N 348.233 4.948 0 1 EJAF CCc1c2cc(Cl)ccc2n2cc(Cc3ccccc3)[nH]c(=O)c12 1857759026 YLPXOXBFYZEHKU-UHFFFAOYSA-N 336.822 4.587 0 1 EJAF C[C@@H](Oc1cc(-c2cccnc2)cnc1N)c1cc(F)ccc1Cl 1911574983 LBVLZVFJUZLHKV-LLVKDONJSA-N 343.789 4.658 0 1 EJAF C[C@@H]1[C@H](c2ccc3c(c2)COC3)O[C@@H](c2ccc3c(c2)COC3)[C@@H]1C 2356377947 QLVTZLGYKYKHCT-IETVQMFBSA-N 336.431 4.832 0 1 EJAF COC(=O)C[C@H](C)CC[C@@]1(C)[C@@H]2C[C@@H](O)C=C(C)[C@@]2(C)CC[C@H]1C 2356383510 OTWNESLTEBIZNM-UVPDMZIZSA-N 336.516 4.735 0 1 EJAF COC(=O)C(=C[C@@H]1C[C@H](C)[C@H]2CCC(C)=C[C@@H]2O1)CCC=C(C)C 2356689921 FWNOCUQUJAKOGY-FFGOWVMKSA-N 332.484 4.982 0 1 EJAF CCC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 173966 PDMMFKSKQVNJMI-YBHNGBFFSA-N 344.495 4.840 0 1 EJAF CC(C)(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1 28572725 UWUHIIATKSAGCH-IBGZPJMESA-N 341.401 4.978 0 1 EJAF COc1ccc2c(c1)O[C@H](c1ccc(O)c(CC=C(C)C)c1)CC2=O 28653766 OJJMNWGMJWNEQY-FQEVSTJZSA-N 338.403 4.616 0 1 EJAF CC[C@@]1(CC(=O)O)OCCc2c1[nH]c1c(C3CCCCC3)cccc21 39198783 QVZBOXQHOQAQBD-NRFANRHFSA-N 341.451 4.868 0 1 EJAF O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1cccc(F)c1F 63298137 DJLORVJVWIBDME-UHFFFAOYSA-N 349.340 4.760 0 1 EJAF O=c1[nH]cnc2c(/C=C/c3ccccc3)c(-c3ccc(F)cc3)sc12 84669442 KJJHEHHFJAPRGJ-IZZDOVSWSA-N 348.402 4.961 0 1 EJAF C/C(=C\C(=O)NC12CC3CC(CC(C3)C1)C2)c1cccc(Cl)c1 84687974 BRLDKRMMRQDVOD-WLRTZDKTSA-N 329.871 4.828 0 1 EJAF c1ccc(-c2nc3sc4ccccc4n3c2CN2CCCC2)cc1 95555872 QJPBAWJEAJFWEX-UHFFFAOYSA-N 333.460 4.812 0 1 EJAF CN1[C@@H]2CC[C@@H]1CC(O[C@H](c1ccccc1)c1ccc(F)c(F)c1)C2 100834225 JBEBJQXFPAMUCH-CBGDNZLLSA-N 343.417 4.696 0 1 EJAF CNc1cc(-c2cccc(NCc3cccc(F)c3)n2)c(Cl)cn1 115456670 ZMTKCBYRPRAYOW-UHFFFAOYSA-N 342.805 4.590 0 1 EJAF CC(=O)O[C@@H]1C[C@@]23CC[C@H]4c5ccoc5C=C[C@@]4(C)[C@H]2CC[C@@H]1C3 169367448 FVTKMQSBOVZXDA-RBIBIYQESA-N 326.436 4.928 0 1 EJAF OCCCCCCCCCCCc1nc2c(F)cnc(Cl)c2[nH]1 586894508 JFLCIGKOMKWOBB-UHFFFAOYSA-N 341.858 4.796 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C[C@@H]3c1ccccc1 586990531 LICVUHVABNBIKC-MRXNPFEDSA-N 349.389 4.840 0 1 EJAF N=c1[nH]ccc2[nH]c(-c3ccc(-c4cc(Cl)ccc4Cl)o3)nc12 587051717 UPBYXVCJTOISAX-UHFFFAOYSA-N 345.189 4.604 0 1 EJAF Cc1c(Cl)ccc2nc(-c3ncoc3CCC(F)(F)F)[nH]c12 587092154 MZAQMXPMVPIHDM-UHFFFAOYSA-N 329.709 4.675 0 1 EJAF Cc1nc(C)c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)o1 587105810 IEYFRLUSOFSYSP-UHFFFAOYSA-N 326.355 4.718 0 1 EJAF CC[C@@H](Oc1ccccc1F)c1nc2cc(Cl)c(Cl)nc2[nH]1 587156684 XWBDZZAVQXTIND-LLVKDONJSA-N 340.185 4.934 0 1 EJAF CCOC(=O)/C(=C/N(C)C)c1[nH]c2ccc([C@@H](C)CC)cc2c1CC 587640431 AFYDVWNVJHOOMH-RAOBZKRQSA-N 342.483 4.709 0 1 EJAF Cc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C 587817796 DQJYAROZZPBHFB-SGTLLEGYSA-N 348.259 4.829 0 1 EJAF Cc1sccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587842892 HAIGREKHGBBANI-GLEZIHRCSA-N 340.261 4.582 0 1 EJAF Fc1ccccc1NCc1cccc(CNc2ccccc2F)n1 1772640244 HUOMRUARVYTRIV-UHFFFAOYSA-N 325.362 4.584 0 1 EJAF O=C(O)CNCc1cc2c(-c3ccc4ccccc4c3)cccc2s1 1772653062 YLYIQDOAPTZMNN-UHFFFAOYSA-N 347.439 4.896 0 1 EJAF Cc1cnc2sn(-c3ccc(Oc4ccccc4)cc3)c(=O)c2c1 1654018 RGPSDCPHLKBKFX-UHFFFAOYSA-N 334.400 4.548 0 1 EJAF CCn1c(=O)c2c(c3ccccc31)Oc1ccc(Cl)cc1N=C2C 3847586 MWPGTPIKRKUGDP-UHFFFAOYSA-N 338.794 4.921 0 1 EJAF biogenic CCCN(CCC)[C@@H]1CCc2cc(F)c3[nH]cc(C(=O)CC)c3c2C1 13741698 UTKHSRGDDNRWQN-OAHLLOKOSA-N 344.474 4.879 0 1 EJAF Cc1ccc(NC(=O)Nc2ccc3c(-c4cnco4)cn(C)c3c2)cc1 13819525 RRJSRGBAWSZYKN-UHFFFAOYSA-N 346.390 4.786 0 1 EJAF Cc1nc(C)c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)o1 49035519 BZUOLQNPHMFGPW-CQSZACIVSA-N 335.451 4.533 0 1 EJAF COc1ccc(Cl)cc1C(=O)Nc1cc(Cl)c(Cl)cc1O 84671766 BLGWBZUDKCORBW-UHFFFAOYSA-N 346.597 4.613 0 1 EJAF CCc1ccc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)o1 96907805 ANVWGBHEIKDLMZ-UHFFFAOYSA-N 335.432 4.687 0 1 EJAF Cc1cc(Cc2nc3cc(F)c(F)cc3[nH]2)ccc1Br 586977841 UELJNRMUOIHIHG-UHFFFAOYSA-N 337.167 4.503 0 1 EJAF Clc1ccccc1NCc1nc2c(Cl)c(Cl)cnc2[nH]1 587060449 MFXVHXOXBGBOSK-UHFFFAOYSA-N 327.602 4.530 0 1 EJAF FC(F)(F)c1cccnc1-c1nc2cccc(C(F)(F)F)c2[nH]1 587109503 WQVMSPAYINJKGQ-UHFFFAOYSA-N 331.219 4.663 0 1 EJAF O=C(/C=C\c1nc2cc(Cl)c(Cl)cc2[nH]1)Nc1ccccc1 587244549 PCVSDMUKWZWSGQ-SREVYHEPSA-N 332.190 4.522 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(C(F)(F)F)c(C)c1)O2 587381095 FNTUPAMADBXCPH-SFHVURJKSA-N 349.352 4.785 0 1 EJAF COc1cc2c3c(c1)O[C@]1(CCCCC14CCCCC4)[C@@H](C2)C3=O 587447653 UZNSJXAMSDSKQF-HRAATJIYSA-N 326.436 4.706 0 1 EJAF C[C@]1(c2cc(F)cc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587501959 HITIHAKPQSDCJZ-HXUWFJFHSA-N 328.358 4.724 0 1 EJAF C[C@]1(c2ccc(N)cc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587510451 YZXUEFJAPMACSL-HXUWFJFHSA-N 341.838 4.682 0 1 EJAF O=C1C[C@]2(CCCc3ccc(F)cc32)Oc2c1ccc1c2CCCC1 587510915 YXTUSNAHPYBGGK-QFIPXVFZSA-N 336.406 4.902 0 1 EJAF CCC(C)(C)c1ccc(OCc2nc3ccc(Cl)nc3[nH]2)cc1 587565035 UWFDWEAJEXOBHU-UHFFFAOYSA-N 329.831 4.878 0 1 EJAF CCC(CC)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602771 YSZPRUIOVHOKME-FXAWDEMLSA-N 326.392 4.549 0 1 EJAF CC[C@@H]1CCCC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587823648 QOFRRZIKFGQXMV-XTQGRXLLSA-N 340.280 4.918 0 1 EJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cc(OC)cc(OC)c2[nH]1 587952613 UPTUITFDBHETRQ-ZENOOKHLSA-N 332.444 4.627 0 1 EJAF COc1cc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c2cc1OC 587961696 NTLGEEOMMBJXEY-UHFFFAOYSA-N 344.414 4.838 0 1 EJAF COC(=O)c1ccc2nc(/C=C(/C)CCC=C(C)C)[nH]c2c1OC 587967422 JUBSHMFIRFBGDK-QBFSEMIESA-N 328.412 4.508 0 1 EJAF Cc1ccc(C)c(-n2ccc([C@H]3NCCc4cccc(Cl)c43)c2)c1 963390631 LTFPJWUERSSEPS-OAQYLSRUSA-N 336.866 4.983 0 1 EJAF CC(C)C(=O)c1c(O)cc(OCc2ccc(C(C)C)cc2)cc1O 1772622915 CSEAWTIFIBRFNC-UHFFFAOYSA-N 328.408 4.639 0 1 EJAF Cc1cc(-c2nccc3c(Nc4ccc(F)cc4)c(N)oc23)ccn1 1857656806 XRBZXOVKGDHOCS-UHFFFAOYSA-N 334.354 4.663 0 1 EJAF Fc1ccc(Sc2ncnc3c(Br)csc23)cc1 1911576677 YPRBKPJLKWZEQL-UHFFFAOYSA-N 341.230 4.744 0 1 EJAF CSc1ccc(CN2CC[C@@](C)(Oc3ccc(F)cc3)C2)cc1 61903144 UDWBLJUDSKRGRD-LJQANCHMSA-N 331.456 4.591 0 3 EJAF CCc1ccc([C@H](O)c2nc(-c3cccc4ccccc34)c[nH]2)cc1 61906487 OSZAQPXHYTXATK-NRFANRHFSA-N 328.415 4.874 0 3 EJAF C[C@@H](C(=O)O)c1cc(C(=O)c2ccc(Cl)cc2)c2occc2c1 26389550 NIRMEOLECWZKQU-SNVBAGLBSA-N 328.751 4.505 0 1 EJAF C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccncc2)c2ccccc21 29124097 FSKATEYWVLEJGQ-UKEODDKASA-N 326.399 4.730 0 1 EJAF O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(Oc2ccccc2)cc1 45302231 IEXBOJGUGHJECN-HXUWFJFHSA-N 334.371 4.554 0 1 EJAF CCCc1ccc(/N=c2\nc(-c3ccc(Cl)cc3)n(C)s2)cc1 103185287 QACANJRGOSTDDX-CZIZESTLSA-N 343.883 4.987 0 1 EJAF CC(=O)c1ccc(-c2cccc(-c3nc4ccc(O)cc4[nH]3)c2)cc1 586879195 FLBCUMYVSYAYJR-UHFFFAOYSA-N 328.371 4.805 0 1 EJAF Cc1csc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)n1 586994603 YMOUOHCKIUZUJY-UHFFFAOYSA-N 344.395 4.584 0 1 EJAF CCOC[C@H]1CCc2c1nc1cccc3c1c2-c1ccccc1C3=O 587106273 KPRGRWDZKJFFPE-CYBMUJFWSA-N 329.399 4.513 0 1 EJAF FC(F)(F)c1nc2ccncc2cc1-c1nc2cccc(Cl)c2[nH]1 587116018 JXMBCPRXWMJHOK-UHFFFAOYSA-N 348.715 4.845 0 1 EJAF Fc1ccc(Br)c(Cc2cnc3cccc4c3c2CC4)c1 587214295 XDKQQEBQSWUMPS-UHFFFAOYSA-N 342.211 4.826 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC=C(c3ccc(F)cc3)CC1)O2 587384944 PZFJBWJBMHSZNZ-NRFANRHFSA-N 337.394 4.688 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc3cc(N(C)C)ccc3c1)O2 587385099 BMSZYCZHJRRCDZ-NRFANRHFSA-N 346.430 4.503 0 1 EJAF CSC(=C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3)SC 587531144 FVEVYBKWKOVOOW-SFHVURJKSA-N 334.506 4.857 0 1 EJAF C[C@H](C1CCCC1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603789 RQGOPIYMCLIQCN-GIWSNZPPSA-N 338.403 4.549 0 1 EJAF CCc1c(CNC(=O)OC(C)(C)C)[nH]c2ccc(F)c(Cl)c12 587631479 NJTUYGALTCHZDJ-UHFFFAOYSA-N 326.799 4.548 0 1 EJAF Fc1ccc2c(CC3OCCCO3)c(-c3cccc(Cl)c3)[nH]c2c1 587632396 BBBVXQGJLSSIGE-UHFFFAOYSA-N 345.801 4.933 0 1 EJAF C(=C\c1nc2cnccc2[nH]1)\c1ccc(OCc2ccccc2)cc1 587784082 KNRLINMDBMBVIP-FLIBITNWSA-N 327.387 4.707 0 1 EJAF CC[C@@]1(c2ccc(C)s2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962636734 SVPYLCFYHYBYBK-XCLFUZPHSA-N 345.508 4.604 0 1 EJAF Fc1ccc(Nc2nc(NCc3ccccc3)c3ncccc3n2)cc1 1772609514 PXQNXHOKEGULIX-UHFFFAOYSA-N 345.381 4.520 0 1 EJAF c1ccc(Nc2nc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc1 4239231 WVRNTPYPZPFXAI-UHFFFAOYSA-N 341.370 4.769 0 1 EJAF aggregator O=C1NCc2c1c1c(c3sc4ccccc4c23)Cc2ccccc2-1 14954829 IJICOKICFQCHBP-UHFFFAOYSA-N 327.408 4.869 0 1 EJAF CCCCCCOC[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1CCCCCCC(=O)O 26398221 ISYHYONVOYIEAJ-HCXYKTFWSA-N 340.504 4.802 0 1 EJAF O=[S@](c1ccccc1)N(Cc1ccccc1)Sc1ccccc1 27642900 YWIMBYATENDVFE-QHCPKHFHSA-N 339.485 4.919 0 1 EJAF CC1=C(CC(=O)O)c2ccc(Br)cc2/C1=C\c1ccoc1 89455547 ZBOCJDCPGUKFJE-NSIKDUERSA-N 345.192 4.845 0 1 EJAF Nc1nc(-c2ccccc2-c2cccc(OC(F)(F)F)c2)cs1 95562688 BSUUSNNJXUZPTQ-UHFFFAOYSA-N 336.338 4.958 0 1 EJAF CC1=Cc2cc(C(=O)N3CCC[C@H]4c5ccccc5CC[C@@H]43)ccc2C1 96169276 QKHYEWGDJIUSBW-GOTSBHOMSA-N 343.470 4.981 0 1 EJAF COc1ccc(-c2cc3c4c(nccc4n2)-c2ccccc2C3=O)cc1 96934767 CQILGHKVPKBJRS-UHFFFAOYSA-N 338.366 4.517 0 1 EJAF CC1=C[C@@H](C)[C@H](C)N(CCNC(=O)Nc2ccccc2)c2ccccc21 105516790 HNGRQKPBSRFERM-AEFFLSMTSA-N 349.478 4.756 0 1 EJAF CCOc1nn(-c2ccc(C3CC3)cn2)c(C)c1Oc1ccccc1 473096944 BHLLHUJFMCLUCA-UHFFFAOYSA-N 335.407 4.644 0 1 EJAF Brc1cccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c12 586886738 QEJLXIXMGNQSME-SCLBCKFNSA-N 339.236 4.697 0 1 EJAF COc1nccc2nc(-c3cc(C(C)C)cc(C(C)C)c3O)[nH]c12 586896134 HOYMYRPVSKNCPK-UHFFFAOYSA-N 325.412 4.586 0 1 EJAF CC[C@@H]1CCCc2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586989860 GISMXNYRFCIYAT-GFCCVEGCSA-N 329.399 4.982 0 1 EJAF CCc1cc(OCc2nc3cc(OC)c(F)cc3[nH]2)ccc1Cl 587052985 XAEFSUMLBNHVOZ-UHFFFAOYSA-N 334.778 4.505 0 1 EJAF O=C1c2ccccc2-c2cc(-c3ccc(Cl)nn3)nc3cccc1c23 587103473 IIUGVRXSAVZLQX-UHFFFAOYSA-N 343.773 4.557 0 1 EJAF C[C@@]1(CC2CCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350998 FTNXVTUBVDMBBP-CTNGQTDRSA-N 340.394 4.839 0 1 EJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@H](C)C(=O)C3)c1 587366374 LTEWOOPTIWRFPE-GFCCVEGCSA-N 343.382 4.885 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(OC3CCCC3)c1)O2 587403856 SGEDJAXFTOTRLX-HXUWFJFHSA-N 337.419 4.605 0 1 EJAF CCCc1c(O)ccc2c1O[C@](c1cccs1)(C1CC1)CC2=O 587495746 SLRGNCJPKOUJHW-IBGZPJMESA-N 328.433 4.677 0 1 EJAF CCCC[C@H](CC)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603188 NOOIGANSMDLXDR-FIKMYACPSA-N 340.419 4.939 0 1 EJAF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)C(F)(F)Br 587625012 YVRSLDQESXBFGQ-UHFFFAOYSA-N 336.563 4.609 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCCC2(C)C)N1 587822478 KTBSQDOCFGFNKJ-DIFFPNOSSA-N 340.280 4.918 0 1 EJAF COc1ccc(CCCc2nc3cc(C)c(Cl)cc3[nH]2)cc1OC 587927282 RTWHPTPJSINRJZ-UHFFFAOYSA-N 344.842 4.717 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](CCc2ccc(OC)cc2)N1 962956964 ZCYKMPRBUOPCKB-IIBYNOLFSA-N 334.463 4.775 0 1 EJAF Oc1ccc2[nH]ccc(=Nc3ccc(OCc4ccccc4)cc3)c2c1 1857575141 KMBJZFPFFKGGEU-UHFFFAOYSA-N 342.398 4.685 0 1 EJAF CCc1sc(-c2ccccc2)nc1OCCCN1CCCCC1 1857650877 DUCMSDBNZJOZQR-UHFFFAOYSA-N 330.497 4.627 0 1 EJAF COC(=O)C(C)=CCC[C@@]1(C)[C@@H]2CCC[C@@](C)(O)[C@]2(C)CC[C@H]1C 2356424395 UNFTVMJTTNSCEE-CXUGJCBMSA-N 336.516 4.880 0 1 EJAF COC(=O)C[C@H](C)CC[C@@H]1C(CO)=CC[C@@H]2C(C)(C)CCC[C@]12C 2356587231 CRTWDPYMPNVZDD-QTQZEZTPSA-N 336.516 4.737 0 1 EJAF COc1ccc(CNc2c(-c3cccs3)nc3ccc(C)cn23)cc1 413709 MJDBICLOSKPRDR-UHFFFAOYSA-N 349.459 4.992 0 1 EJAF CN(C)CCC[C@@]1(c2ccc(F)cc2)OC(C)(C)c2ccccc21 3635207 BEGCAIREKDZFRP-NRFANRHFSA-N 327.443 4.676 0 1 EJAF Clc1cccc([C@@H](OC2C[C@@H]3CC[C@H](C2)N3)c2ccccc2)c1 13861962 VBIBMSGIVNIIOD-XNMUZJSGSA-N 327.855 4.729 0 1 EJAF C[C@@H](NCCC1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1 13862282 CKWMLGIMMOPFQE-GOSISDBHSA-N 340.486 4.779 0 1 EJAF Cc1ccccc1-c1c(Cl)nc(Cl)c(=O)n1-c1ccccc1 43021289 LSIZDBJYVLTOQR-UHFFFAOYSA-N 331.202 4.515 0 1 EJAF Cc1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1 66073987 CPHQFWZBQVNLCW-UHFFFAOYSA-N 348.368 4.866 0 1 EJAF Cc1cccc([C@@H](O[C@H]2C[C@@H]3CC[C@H](C2)N3C)c2ccc(F)cc2)c1 100834403 SGOBSDZEJZRANP-LRSLUSHPSA-N 339.454 4.865 0 1 EJAF c1ccc2c(c1)N1CCN=C1N2Cc1ccc(C2CCCCC2)cc1 299833797 WOYGNOMGHIAKDD-UHFFFAOYSA-N 331.463 4.931 0 1 EJAF C[C@@H](Oc1ncnc2sc(Br)cc12)c1ccccc1 299865784 UNGQHOTUKAZEFS-SECBINFHSA-N 335.226 4.594 0 1 EJAF Oc1c(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)ccc2c1CCCC2 586897332 AYSJVJFQWFMLLD-UHFFFAOYSA-N 348.324 4.713 0 1 EJAF Cc1cnc(Cl)c2[nH]c(-c3ccc4cc(Cl)ncc4c3)nc12 587085042 MXHMKMWGWQHXPW-UHFFFAOYSA-N 329.190 4.788 0 1 EJAF Cc1c(C2CCOCC2)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587100755 HUKMCELAILKHGA-UHFFFAOYSA-N 343.426 4.957 0 1 EJAF Cc1cc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc2cc1F 587232361 RFDOLOIBQORCLU-UHFFFAOYSA-N 335.382 4.560 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc3cc(C)ccc3c1)O2 587406637 SWIJYHFHVUSFPE-QFIPXVFZSA-N 331.415 4.919 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CC)(c1cccc(F)c1F)CC2=O 587468588 YOECFGCOZPCTTN-FQEVSTJZSA-N 346.373 4.894 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@H](OCC)C1(CC)CC 587481217 QCTSBZJVYVSLOL-NQIIRXRSSA-N 346.467 4.664 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(C=C(OCC(C)C)CCC1)CC2=O 587482265 NGYOSIVQTFMBIZ-OAQYLSRUSA-N 344.451 4.789 0 1 EJAF C[C@]1(c2ccc3c(c2)CCCN3)CC(=O)c2ccc3c(c2O1)CCCC3 587525672 PASOFHOLBDWLSA-HSZRJFAPSA-N 347.458 4.804 0 1 EJAF CC(=O)Nc1cccc(C(=O)c2c(C)[nH]c3c(C)cc(Cl)cc23)c1 587627035 MCMQPJOTFNLTCD-UHFFFAOYSA-N 340.810 4.628 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC2(C)CC2)N1 587815118 YPBLJAKGIXXTGH-QFYYESIMSA-N 326.253 4.528 0 1 EJAF Nc1ccnc2[nH]c(/C=C/c3ccccc3Oc3ccccc3)nc12 587949195 AQAIZHDBNIQDQY-ZHACJKMWSA-N 328.375 4.503 0 1 EJAF COc1cccc2cc3c(nc12)[C@@H]([C@]1(C)CCC(C)=C(C)C1)NCC3 963060696 WCJXOEYROQRVNV-FCHUYYIVSA-N 336.479 4.957 0 1 EJAF CC[C@@]1(c2ccccc2OC)NCCc2c(Cl)cc(Cl)cc21 963127048 YWDCPDWDGWNJOU-SFHVURJKSA-N 336.262 4.801 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1cc(-c2ccccc2)[nH]n1 963235435 WMAICIYBYCTVAH-KSFYIVLOSA-N 331.463 4.823 0 1 EJAF CCCCNC(=O)c1cnc(Nc2ccccc2OC)c2ccccc12 3894765 IPVPCPMAJRGSLT-UHFFFAOYSA-N 349.434 4.517 0 1 EJAF CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(OC(C)C)c2)[nH]1 8566891 MKVNQJLMEFPKQR-UHFFFAOYSA-N 343.427 4.787 0 1 EJAF Oc1ccccc1Cc1cc(Cl)cc(Cc2ccccc2O)c1O 27101355 UOFVFVZZENGXIU-UHFFFAOYSA-N 340.806 4.638 0 1 EJAF Cc1ccc(-c2cc([C@@H](O)[C@@H]3CCCCN3)c3cccc(C)c3n2)cc1 27524112 TWVNOGGCVPRTMP-NZQKXSOJSA-N 346.474 4.694 0 1 EJAF COc1cccc(/C=C/c2ccccc2)c1OCCCCN(C)C 27724244 XKBPWXUUWYDSHN-CCEZHUSRSA-N 325.452 4.586 0 1 EJAF Fc1ccc2c(c1)N(CCCN1CCCC1)c1cc(F)ccc1CC2 28896088 QJABAFQXXGBCMA-UHFFFAOYSA-N 342.433 4.687 0 1 EJAF CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cc(Cl)c(N)c(Cl)c2)C1 36286452 XLNHYIWMMCYKBW-PIGZYNQJSA-N 341.282 4.616 0 1 EJAF COc1ccc(/C=C(/c2cc(OC)cc(OC)c2)C(F)(F)F)cc1 40897695 VDSXWZYHKXJDEQ-IUXPMGMMSA-N 338.325 4.815 0 1 EJAF COc1ccccc1CNc1cc(Oc2cccc(Cl)c2)ncn1 82068323 KXYAURARXQRMEB-UHFFFAOYSA-N 341.798 4.543 0 1 EJAF Cc1ccc(-n2cnc(-c3ccccc3Nc3ccncc3)n2)c(F)c1 89455713 CVWZQDWEMGSISP-UHFFFAOYSA-N 345.381 4.520 0 1 EJAF Fc1ccc(CNCCCNc2ccnc3cc(Cl)ccc23)cc1 96928870 UZQUGTIKVXWZGE-UHFFFAOYSA-N 343.833 4.619 0 1 EJAF CCOC(=O)c1ccc2[nH]c(-c3ccc(-c4nccs4)cc3)nc2c1 587023945 SWSZFVUFQCVAJY-UHFFFAOYSA-N 349.415 4.530 0 1 EJAF Clc1cnc2nc(-c3c(-n4cccc4)sc4c3CCC4)[nH]c2c1 587033108 SWKXMYUFKFKTCH-UHFFFAOYSA-N 340.839 4.619 0 1 EJAF O=C(Nc1ccccc1Cl)c1nc2c(Cl)cc(Cl)cc2[nH]1 587060894 VNAZMZIYQIGJRE-UHFFFAOYSA-N 340.597 4.775 0 1 EJAF O=C1c2ccccc2-c2cc(CCc3ccco3)nc3cccc1c23 587206724 LSYITNULSMBDIL-UHFFFAOYSA-N 325.367 4.824 0 1 EJAF CC(=O)c1ccc2nc(-c3cccc(NC(=O)CC(C)(C)C)c3)[nH]c2c1 587241869 JTRPAXMATXGZHB-UHFFFAOYSA-N 349.434 4.807 0 1 EJAF CC[C@]1(c2c(F)cccc2Cl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587423504 LCKINPYPSYJFBH-BLVKFPJESA-N 346.785 4.541 0 1 EJAF CC/C=C/CC[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587818572 IRYREKFTXYPGRH-NBOIIBAUSA-N 326.253 4.910 0 1 EJAF COc1ccc(-c2cccc(-c3nc4cccc(C(=O)O)c4[nH]3)c2)cc1 587934570 DBDXAHNVVLJLOM-UHFFFAOYSA-N 344.370 4.604 0 1 EJAF CSc1ccc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c2c1 587949752 AMFJRJXVUBSNGK-UHFFFAOYSA-N 328.481 4.770 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(Cc3ccc(Cl)cc3C2)N1 962953966 WZYURDNBTDPERK-IERDGZPVSA-N 336.866 4.740 0 1 EJAF Cc1ccc(C(c2ccc(C)cc2)[S@](=O)Cc2nccs2)cc1 1857566521 HRIZROVEMSCCBM-HSZRJFAPSA-N 341.501 4.798 0 1 EJAF C[C@@H](Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2N)cc1 1857602541 FKFBPBIKLNMVHO-OAHLLOKOSA-N 331.419 4.694 0 1 EJAF O=C(Nc1ncc(Cc2cccc3c2CCC3)s1)C1CCCCC1 1857769556 YGDKTFYDEPWOQP-UHFFFAOYSA-N 340.492 4.741 0 1 EJAF CCO[C@@H]1OC[C@@]2(C)CCC[C@@]13c1cc(O)c(C(C)C)cc1CC[C@H]23 2356495923 KZYXNKRMNALLBY-YSFYHYPLSA-N 344.495 4.899 0 1 EJAF CC=CC=C[C@@H]1OC(=O)c2cc(C(=O)O)cc(-c3ccccc3)c2[C@H]1C 2356816376 DAMIYZRHNWHJME-LIRRHRJNSA-N 348.398 4.827 0 1 EJAF O[C@@H](c1cc(Cl)cc(Cl)c1)c1nc(-c2ccccc2F)c[nH]1 61905092 JQXXKYVSDBKJAR-HNNXBMFYSA-N 337.181 4.604 0 3 EJAF CC[C@@H]1C(=O)C[C@H]2CCN(Cc3ccc(C)cc3)[C@H]3CCC[C@@H]1[C@@H]32 211060165 NWLZEJCLAYXAII-PTXJCGOLSA-N 325.496 4.601 0 3 EJAF C[C@@H]1CCCCN1c1ccc(N)cc1C(=O)c1ccc(Cl)cc1 29331142 UWVPCEXXFGZELW-CYBMUJFWSA-N 328.843 4.532 0 1 EJAF CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c2ccccc2)C1 34269671 YOLDXKHOBUWSGX-YUVXSKOASA-N 342.479 4.756 0 1 EJAF Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1ccncn1 34789668 NFAFJKYJUBQQSU-UHFFFAOYSA-N 335.798 4.521 0 1 EJAF CO[C@H](CC(=O)Cc1ccc(F)cc1)Cc1cccc2ccccc12 40938983 XKBVSBCXFYGVQW-NRFANRHFSA-N 336.406 4.738 0 1 EJAF CC(C)c1cc2c(cc1O)[C@H](Cc1ccccc1Cl)N(C)CC2 45321991 DYGBLIFJOANPCN-IBGZPJMESA-N 329.871 4.941 0 1 EJAF C[C@@]1(c2cccc(NCc3ccc(Cl)cc3)c2)CCSC(N)=N1 96174334 BXFOFZMIFLLOSW-SFHVURJKSA-N 345.899 4.619 0 1 EJAF Oc1c(-c2ccsc2)cnc2c(-c3cccc4ccccc34)cnn12 100932590 INKQOPXCFMZEMI-UHFFFAOYSA-N 343.411 4.984 0 1 EJAF CCCCC[C@H](O)CCC[C@H](CCCCCCC(=O)O)C(C)=O 137018687 NLUSQVLHHLDOJF-ROUUACIJSA-N 328.493 4.728 0 1 EJAF C[C@H](Oc1ccc(F)cc1)c1nc2ccc(Br)cc2[nH]1 587168385 HQOXCHSLTCPNAZ-VIFPVBQESA-N 335.176 4.605 0 1 EJAF C/C=C\[C@]1([C@H](C)CC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587811044 FRYKKSNFVXKNJL-BYXZHWPNSA-N 340.280 4.940 0 1 EJAF Cc1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587817276 BEHVTGOEULWZDV-PIGZYNQJSA-N 334.232 4.520 0 1 EJAF COC(=O)c1ccc2nc(/C=C\c3cccc4ccccc34)[nH]c2c1 587966393 BVFDLBGQUOGKNG-BENRWUELSA-N 328.371 4.673 0 1 EJAF Cc1sc2c(c1C)CCN[C@@]2(C)c1cc(F)c(F)cc1Cl 963004128 AXRSATHJZFOEJZ-INIZCTEOSA-N 327.827 4.706 0 1 EJAF CC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccc(Cl)cc1Cl 366772 LMSXDUGVGOVTPB-KRWDZBQOSA-N 333.218 4.691 0 1 EJAF CC(=O)Nc1ccccc1-c1nc2ccccc2nc1-c1ccccc1 1616562 AQMMQQFJLXDLLR-UHFFFAOYSA-N 339.398 4.922 0 1 EJAF CC(C)(C)OC(=O)N[C@H]1CCC[C@H]1C(O)(C1=CCCC1)C1=CCCC1 1654880 OBVRINWDSAUMTD-MSOLQXFVSA-N 347.499 4.632 0 1 EJAF Cc1nc(CCCCCOCc2ccccc2)n2nc(Cl)ccc12 5891797 DOKROGQKYMZEBP-UHFFFAOYSA-N 343.858 4.621 0 1 EJAF COc1ccc(CCNc2ccnc3cc(Cl)ccc23)cc1OC 45169144 SFZNZWLUYCWOMX-UHFFFAOYSA-N 342.826 4.560 0 1 EJAF Cc1ccccc1Nc1nnc([C@H](O)c2ccc3ccccc3c2)s1 82078436 YWBPORYGMDBWCA-GOSISDBHSA-N 347.443 4.825 0 1 EJAF Cc1nc(-c2cnc(N3CCC(C)CC3)nc2-c2ccccc2)oc1C 82163062 OMNDRGZFXYEYQP-UHFFFAOYSA-N 348.450 4.652 0 1 EJAF C[C@@]1(CNC(=O)Nc2ccc(C(F)(F)F)cc2)C[C@H]2CC[C@H]1C2 299808193 CRVJWFXJPWRUJW-RBOXIYTFSA-N 326.362 4.653 0 1 EJAF COc1cccc(-c2coc3c4c(ccc3c2=O)OC(C)(C)C=C4)c1 299837713 KLYQBHWGIIEHEY-UHFFFAOYSA-N 334.371 4.653 0 1 EJAF Clc1cc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2nc1Cl 586884902 JUBQKOSWEMQEKM-GTNSWQLSSA-N 330.218 4.636 0 1 EJAF Fc1cccc([C@H]2C[C@@H]2c2nc3cc(Cl)nc(Cl)c3[nH]2)c1F 587151818 IXAPVBLBLLKVFA-SFYZADRCSA-N 340.160 4.814 0 1 EJAF Fc1cc(F)c2[nH]c(-c3cccnc3NCc3ccccc3)nc2c1 587230276 RDYHJWRJOWEBKR-UHFFFAOYSA-N 336.345 4.515 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(C(C)(C)C)cc1)[C@@H](C2)C3=O 587445074 HRLUTPARVVJVFN-JTSKRJEESA-N 336.431 4.656 0 1 EJAF O=C1C[C@H](c2ccc(C(F)(F)F)nc2)Oc2c1ccc1c2CCCC1 587509501 SVATUFIAPPQHLN-MRXNPFEDSA-N 347.336 4.686 0 1 EJAF COc1cccc2cc3c(nc12)[C@@H]([C@@]1(C)CCC(C)=C(C)C1)NCC3 963060699 WCJXOEYROQRVNV-VXKWHMMOSA-N 336.479 4.957 0 1 EJAF O=C(O)Cn1c(-c2ccccc2)c2c(c1-c1ccccc1)CCCC2 13835367 PDASQEFCOAXALW-UHFFFAOYSA-N 331.415 4.786 0 1 EJAF C[C@](O)(c1cc2cc(Cl)c(C(F)(F)F)cc2[nH]1)C(F)(F)F 28818425 CBOMOKRIUZLBGQ-JTQLQIEISA-N 331.643 4.610 0 1 EJAF CCOC(=O)c1cc(/C=C/c2ccc(OCc3ccccc3)cc2)on1 45254565 AXYJNHSQGHECFI-JLHYYAGUSA-N 349.386 4.601 0 1 EJAF COC(=O)c1c(C)coc1-c1ccc2c(c1OC)CCCC2(C)C 45298661 SQWBQNCSAAOYRR-UHFFFAOYSA-N 328.408 4.664 0 1 EJAF CC(=O)Nc1ccc(-c2ccc(-c3ccccc3)cc2)cc1C(=O)O 58649673 XXPKIBVYLUEVCV-UHFFFAOYSA-N 331.371 4.677 0 1 EJAF in-vitro Clc1ccc(Oc2cncc(C3=C[C@@H]4CNC[C@H](C3)C4)c2)cc1 95572885 GKNSLBAHDKWDHQ-KGLIPLIRSA-N 326.827 4.540 0 1 EJAF COc1ccc(-c2nnc([C@H]3[C@@H](C=C(Cl)Cl)C3(C)C)o2)cc1 103274414 JFKOHBSBKRLWOK-DGCLKSJQSA-N 339.222 4.804 0 1 EJAF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2n1ccnc1 253634840 PRBTWKCJXZGRAL-XUCMERPOSA-N 338.495 4.658 0 1 EJAF COc1ccc(/C=C/C(=O)Nc2ccc3[nH]c4ccccc4c3c2)cc1 473136307 PQODPCGGKQYCHB-MDWZMJQESA-N 342.398 4.982 0 1 EJAF CCc1ccc2nc(-c3ccc(C(F)(F)F)cc3C(=O)O)[nH]c2c1 587108893 HYPIHMGLTIXMRC-UHFFFAOYSA-N 334.297 4.509 0 1 EJAF Fc1ccc(-n2cnc3ccccc32)c(-c2nc3cccc(F)c3[nH]2)c1 587158206 HILATGRPYWKHAG-UHFFFAOYSA-N 346.340 4.847 0 1 EJAF C[C@H](CSc1ccc(F)cc1)c1nc2c(F)cnc(Cl)c2[nH]1 587171140 ZYNLTBVUSKQBDF-MRVPVSSYSA-N 339.798 4.785 0 1 EJAF O=C1C[C@@H](c2cccc(N3CCCC3)c2)Oc2c1ccc1c2CCCC1 587515872 WQVLEWZKDARURH-QFIPXVFZSA-N 347.458 4.872 0 1 EJAF O=C1C[C@H](CCCOc2ccccc2)Oc2c1ccc1c2CCCC1 587523706 OSCLDACIDZQTED-SFHVURJKSA-N 336.431 4.758 0 1 EJAF COc1ccc2c(c1)CCC=C2Cc1nc2ccc(OC(C)C)cc2[nH]1 587934629 KSCYRKIRIKXUMM-UHFFFAOYSA-N 348.446 4.931 0 1 EJAF COc1ccc2c(c1OC)[C@H]([C@H]1CCC(C)=C(C)C1)N(C)[C@@H](C)C2 962641493 SJMMZHXPFJBSOR-KNBMTAEXSA-N 329.484 4.758 0 1 EJAF CCCN1[C@H](c2cnc(-c3ccccn3)s2)c2ccccc2C[C@H]1C 963221339 AGCKWIAYDLEWCC-QRWLVFNGSA-N 349.503 4.951 0 1 EJAF CC(C)NC(=O)c1c(C(C)(C)C)noc1-c1ccc(F)cc1Cl 776208 SLQDYSAELZLQLS-UHFFFAOYSA-N 338.810 4.570 0 1 EJAF O[C@H](c1ccc(C(F)(F)F)cc1)C(F)(F)c1nc2ccccc2o1 6584328 MIWUMKSCGWRGMS-CYBMUJFWSA-N 343.251 4.672 0 1 EJAF c1ccc(CNc2nc(Cc3ccccc3)nc3ccsc23)cc1 13781380 MSFKESDXNYAHJJ-UHFFFAOYSA-N 331.444 4.894 0 1 EJAF CCCN1CCCN(CCC(c2ccccc2)c2ccccc2)CC1 28381499 YUCGHZVNDKBILE-UHFFFAOYSA-N 336.523 4.626 0 1 EJAF COc1ccc([C@H]2CC[C@H](OCCCc3ccccc3)O2)cc1OC 29253780 GJQKOZCINDLPAN-WIYYLYMNSA-N 342.435 4.531 0 1 EJAF F[C@@H]1CCNC[C@@H]1c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12 29395721 PAVYFSUMGRBRPZ-JKSUJKDBSA-N 328.818 4.903 0 1 EJAF O=C(Nc1ncc(F)s1)C1(c2ccc(Cl)cc2)CCCCC1 45353682 BVWFMDFUNCYSCG-UHFFFAOYSA-N 338.835 4.776 0 1 EJAF O=C(c1ccc(N2CCCC2)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1 64548706 WHWWWZRKUCPUHG-MOPGFXCFSA-N 325.839 4.927 0 1 EJAF Cc1ccc(-c2cc(C[C@H]3CCCC3=O)ccc2[C@H](C)C(=O)O)cc1 72107682 KYQBXJFBRGTRJO-MAUKXSAKSA-N 336.431 4.762 0 1 EJAF Cn1c2ccccc2c2c3c(ccc21)CN(Cc1ccccc1)CO3 95539449 BOCQINHXJCUAIO-UHFFFAOYSA-N 328.415 4.684 0 1 EJAF COc1cc(C)ccc1OC(=O)[C@H](C)c1ccc(CC(C)C)cc1 103282077 YKMMXXXNUBVDJY-MRXNPFEDSA-N 326.436 4.911 0 1 EJAF CCC(=O)[C@H]1[C@@H](c2ccc(-c3ccccc3)cc2)C[C@@H]2CC[C@@H]1N2C 169301760 LRNCQOVFCDKBFQ-KGSLCBSSSA-N 333.475 4.899 0 1 EJAF O=S1(=O)C(c2ccccc2)=C(OCc2ccccc2)c2ccccc21 238737607 PZKPOBOTYGBOOI-UHFFFAOYSA-N 348.423 4.517 0 1 EJAF O=C(c1ccccc1)c1ccc2[nH]c(-c3ccc(F)c(F)c3)nc2c1 327306121 SJNHHBZKKJGMEB-UHFFFAOYSA-N 334.325 4.739 0 1 EJAF O=C1c2ccccc2-c2cc([C@H]3C[C@H]4C=C[C@H]3C4)nc3ccc(O)c1c23 586992762 ZGPIEPWGEAGJGB-XEZPLFJOSA-N 339.394 4.831 0 1 EJAF CCOC(=O)c1ccc2nc(-c3ncsc3-c3ccccc3)[nH]c2c1 587028278 OTRPUEKVHRTONJ-UHFFFAOYSA-N 349.415 4.530 0 1 EJAF Cc1ccc2c3c(cc([C@H]4CCCCC4=O)nc13)-c1ccccc1C2=O 587101985 YBOJDMBLMZVVHI-MRXNPFEDSA-N 341.410 4.981 0 1 EJAF Fc1cccc(C2(F)CC(c3nc4cc(F)c(F)c(F)c4[nH]3)C2)c1 587131447 ILXWICTZFUMMDQ-UHFFFAOYSA-N 338.279 4.862 0 1 EJAF Cc1c(F)cc(-c2nc3ccc(Br)c(C)c3[nH]2)cc1F 587132683 JBPYAUOIYLAQJR-UHFFFAOYSA-N 337.167 4.887 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(CCCC[C@@H]1Cc1ccccc1)[C@@H](C2)C3=O 587447174 MQKHWDIKNNAREN-HFJQGTKSSA-N 348.442 4.614 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C)C(C)(C)C)N1 587817904 FKRSJOIILPYPRA-HFBDOXOYSA-N 328.269 4.846 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2ccc(C(C)(C)C)nc2[nH]1 587932757 ZFYJKIWGPSQEHD-SPLOXXLWSA-N 335.451 4.709 0 1 EJAF CC1(C)CCC[C@H]([C@@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)C1 962730362 NMFOAEPNGLLVGF-BPUTZDHNSA-N 339.401 4.590 0 1 EJAF CC(=CCC[C@@]1(C)CCc2cc(O)c(C)c(C)c2O1)CCC(=O)O 2356284624 NECINJBBPZOJSN-FQEVSTJZSA-N 332.440 4.684 0 1 EJAF CC1=C[C@H](CN)[C@H](C(C)C)C[C@H]1Cc1nc2ccc(Cl)cc2[nH]1 2356287035 WVLVKNMSSHASOM-LZWOXQAQSA-N 331.891 4.572 0 1 EJAF COC(=O)[C@]1(C)CCC=C2[C@@H]1CC[C@H](C)[C@@]2(C)CCC(C)=CCO 2356378299 FHDUTQINHATKQO-XIGKFDRGSA-N 334.500 4.657 0 1 EJAF C[C@@H]1CC[C@]2(C)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CC(=O)c1ccoc1 6468279 VXVZOLCENMIHPM-IQCLKLAJSA-N 330.424 4.716 0 1 EJAF biogenic C[C@@H]1CCCC[C@@H]1n1c(-c2ccccn2)nc2cc(C(=O)O)ccc21 13588412 FAKPTXJWURCYDX-DYVFJYSZSA-N 335.407 4.548 0 1 EJAF CCCCOC[C@@H]1CCCC[C@H]1COCCCC(=O)C(F)(F)F 26645772 TYKJXFCGHILGFV-GJZGRUSLSA-N 338.410 4.538 0 1 EJAF CC(=O)OC[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@H]1[C@@H](C)/C(=C/CO)CC[C@H]12 69482087 MIJJEVRMCXNMCQ-DJSCMRGASA-N 348.527 4.737 0 1 EJAF biogenic,in-vitro Cc1ccc(-c2nnc(SCc3ccccc3Cl)o2)c(O)c1 84596534 HKPADXDQYNGYJN-UHFFFAOYSA-N 332.812 4.696 0 1 EJAF CC(=O)OCC1=CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12 145376473 JGLGOBNZXSIMNJ-MPRQEMDOSA-N 346.511 4.822 0 1 EJAF COc1ccc2nc(-c3cc(C(C)C)cc(C(C)C)c3O)[nH]c2n1 586897135 YETCDXRHOOLXSI-UHFFFAOYSA-N 325.412 4.586 0 1 EJAF Cc1cc(F)c2[nH]c(-c3csc(-c4ncccc4Cl)n3)nc2c1 587017497 MFEOOSULCIQXJK-UHFFFAOYSA-N 344.802 4.849 0 1 EJAF Oc1ccc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c(Cl)c1 587054226 NCBLETDCLCZQAO-UHFFFAOYSA-N 330.668 4.747 0 1 EJAF CC[C@H](Oc1ccccc1F)c1nc2cc(C(F)(F)F)cnc2[nH]1 587154731 HFWGUICIFSVCON-LBPRGKRZSA-N 339.292 4.646 0 1 EJAF CC(C)(C)CC(=O)Nc1cccc(-c2nc3cccc(F)c3[nH]2)c1 587241797 IJQGZCHTMKFZHP-UHFFFAOYSA-N 325.387 4.744 0 1 EJAF COc1cccc(-c2cc(C(OC)OC)nc3c2oc2ccccc23)c1 587363155 NZRPKCOWHAQSFX-UHFFFAOYSA-N 349.386 4.948 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1CCC(F)(F)F)O2 587381403 IGTFWLKYEVQIRY-QGZVFWFLSA-N 349.352 4.779 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(CC(C)C)cc1)[C@@H](C2)C3=O 587445243 JBMHOWLBVRQLFI-AVRDEDQJSA-N 336.431 4.557 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CCc3ccccc3[C@H]1C)CC2=O 587483693 RKXWKOFINBGLIK-PEBXRYMYSA-N 336.431 4.799 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C2=CC=CC=CC2)N1 587818859 GBDPWLGYIXEKNI-DIFFPNOSSA-N 334.232 4.606 0 1 EJAF COc1ccc([C@@H](c2ccccc2)c2nc3cccc(F)c3[nH]2)cc1 587938351 VGVCXKDRIOYONI-LJQANCHMSA-N 332.378 4.891 0 1 EJAF Cc1ccccc1-c1nnc(-c2sc(-c3cccnc3)nc2C)o1 653883120 OVLQGDSMLYSBMK-UHFFFAOYSA-N 334.404 4.539 0 1 EJAF CC(C)n1c(/C=C2/C(=O)Nc3ccc(Cl)cc32)nc2ccccc21 1772611073 AUWHNFSDXFBSPI-GXDHUFHOSA-N 337.810 4.763 0 1 EJAF CC(=O)Oc1cccc2ccc(-c3ccc(C(F)(F)F)cc3)nc12 1857543249 QWQWEJNUAJUOOO-UHFFFAOYSA-N 331.293 4.846 0 1 EJAF Clc1cccc(-c2cn(Cc3ccc(-c4cccnc4)cc3)nn2)c1 1857548111 DTIBDUZHSDASKY-UHFFFAOYSA-N 346.821 4.709 0 1 EJAF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2[C@H](O)C2=CCC[C@@H](C)[C@]21C 2356616087 RUTBRDYVITUIHO-SIKWWSQNSA-N 330.424 4.548 0 1 EJAF C[C@@H]1CC2=C(C(=O)O1)[C@@H](c1ccc(Cl)cc1)Nc1ccccc1N2 8684978 GKYVEAGTYREMPE-ADLMAVQZSA-N 340.810 4.508 0 3 EJAF C[C@]1(Oc2ccccc2)CCN(Cc2ccc(-c3ccccn3)cc2)C1 61905538 BUPLSHRHZTYEAU-QHCPKHFHSA-N 344.458 4.792 0 3 EJAF C[C@H]1CN(CCCc2ccsc2)CC[C@@]1(C)c1cccc(O)c1 13833004 DTCRXMSIIFTNHL-OXJNMPFZSA-N 329.509 4.686 0 1 EJAF CC(C)Cc1cc2c(cc1O)CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]21 26176957 NFBYXABUAHVOLX-AJYQEWAOSA-N 328.496 4.808 0 1 EJAF O=C(COc1ccccc1-c1ccsc1)c1ccc(Cl)nc1 73156975 WLFPZQOYQGJBOP-UHFFFAOYSA-N 329.808 4.725 0 1 EJAF COc1ccccc1Oc1cncc(N[C@@H]2C[C@@H](C)CC(C)(C)C2)n1 82068830 JXQJSWHOJCXQIV-HUUCEWRRSA-N 341.455 4.904 0 1 EJAF Nc1nc(-c2cccc(F)c2)nc2sc(Cc3ccccc3)cc12 96907788 BRMQUXUPXMYYIL-UHFFFAOYSA-N 335.407 4.670 0 1 EJAF Cc1ccc2[nH]c(-c3ccc(-c4ccc(C(=O)O)cc4C)cc3)nc2n1 586879594 KZOLIFCZGUUCBJ-UHFFFAOYSA-N 343.386 4.607 0 1 EJAF C[C@@H]1CC(C)(C)c2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586990301 AYFMQMXVWLWZLC-LLVKDONJSA-N 329.399 4.937 0 1 EJAF CC(C)(C)c1ccc2nc(-c3ncc(Br)cc3F)[nH]c2c1 587157978 RRNUCTWEJCBDTB-UHFFFAOYSA-N 348.219 4.824 0 1 EJAF COc1ccc2c(c1)[C@@]1(CCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587525573 QIZYOGOOJWUFHM-HSZRJFAPSA-N 348.442 4.771 0 1 EJAF FC(F)(F)c1ccc2nc(COC/C=C/c3ccccc3)[nH]c2c1 587781303 SQAWPNJOYPDGFI-QPJJXVBHSA-N 332.325 4.812 0 1 EJAF COc1ccc(C)cc1C(=O)CCc1nc2cc3ccccc3cc2[nH]1 587787282 MROXOINPSOROPC-UHFFFAOYSA-N 344.414 4.849 0 1 EJAF C[C@@H]1CCC[C@H]([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)C1 587819503 IKTBUUVCODUQJD-GRRKEVBASA-N 340.280 4.990 0 1 EJAF CC/C=C/CC[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587821950 YXGSAWLPVAXNRY-XOWZULKKSA-N 326.253 4.910 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(-c3nc4c(F)cccc4s3)n1)O2 587874131 VBYFSVLPTBEISV-UHFFFAOYSA-N 327.315 4.533 0 1 EJAF COc1ccc(CCCc2nc3cc(Cl)cc(C)c3[nH]2)cc1OC 587927877 YPJHOEIFDYMLFN-UHFFFAOYSA-N 344.842 4.717 0 1 EJAF COc1cccc([C@@]2(C)c3ccc(F)cc3C[C@H]3CCCN32)c1Cl 963101162 QGMHQGOZCBGLGB-FOIQADDNSA-N 345.845 4.772 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1ccccc1-n1ccnc1 963228690 MMSMTOUADSDDDI-VGOFRKELSA-N 331.463 4.618 0 1 EJAF CCOc1ccc(Cl)cc1[C@]1(C)NCCc2cccc(Cl)c21 963380334 JKJCONQWIMJHLW-SFHVURJKSA-N 336.262 4.801 0 1 EJAF CCc1oc2ccccc2c1C(=O)c1cc(O)ccc1Br 1857612435 HLQGFWDNXDDPGY-UHFFFAOYSA-N 345.192 4.694 0 1 EJAF COC(=O)C(=C[C@@H]1C[C@H](C)[C@@H]2CCC(C)=C[C@H]2O1)CCC=C(C)C 2356689922 FWNOCUQUJAKOGY-FRYIKTPZSA-N 332.484 4.982 0 1 EJAF CN(C)C[C@@H]1Cc2ccccc2[C@@H]1Oc1ccc(C(F)(F)F)cc1 3777600 UDDSGRJSILNSQD-KBXCAEBGSA-N 335.369 4.559 0 1 EJAF O[C@@H](CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1 13611968 CQLYFUMAOJXWCO-IBGZPJMESA-N 336.435 4.963 0 1 EJAF O=C(O)CCc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1 13679791 FYPQECPTVJQSOG-UHFFFAOYSA-N 346.382 4.727 0 1 EJAF in-vivo CC(C)c1ccc(O[C@](C)(Cc2ccc(Cl)cc2)C(=N)NO)cc1 27526809 OGEVILSXDPGNBR-LJQANCHMSA-N 346.858 4.800 0 1 EJAF CCC(=O)N(c1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N(C)C 28235056 OHAAXOABTJKDOB-HOTGVXAUSA-N 343.298 4.609 0 1 EJAF C[C@@H](NC(=O)c1ccc(OCc2cccc(F)c2)cc1)C(C)(C)C 95574107 OFVGJIXFUGLCKX-CQSZACIVSA-N 329.415 4.569 0 1 EJAF Cc1ccc([C@](CCCN)(c2ccccc2)c2cccc(O)c2)cc1 95582779 VDEGJKPYKDBHRB-QHCPKHFHSA-N 331.459 4.774 0 1 EJAF CC[C@@]1(C(=O)NCCCc2ccc(Cl)cc2)[C@@H](C)C1(Cl)Cl 103295431 IWFOBBYEAXNELF-ABAIWWIYSA-N 348.701 4.609 0 1 EJAF CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118933921 HVIVDPYRAVUDEJ-SMWISZJMSA-N 328.496 4.970 0 1 EJAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2cc(Cl)cc(F)c2[nH]1 587932694 YJZKURQWJXWLJN-XIKOKIGWSA-N 330.790 4.809 0 1 EJAF COC(=O)c1ccc2nc(Cc3ccccc3-c3ccccc3)[nH]c2c1 587960221 YTBVPKMCTUUJSY-UHFFFAOYSA-N 342.398 4.607 0 1 EJAF Cc1nc(-c2ccc(C3=CC[C@@H](C)C3)cc2)sc1-c1ccnc(N)n1 653829377 KVXWXVOVBYWBLY-GFCCVEGCSA-N 348.475 4.971 0 1 EJAF COc1ccc([C@H]2c3ccc(OC)cc3O[C@H]2c2ccccc2)cc1 1857750136 RXJWTCAOQRRNIR-VXKWHMMOSA-N 332.399 4.969 0 1 EJAF N[C@@H](C=CCCCCC=C[C@H](N)Cc1ccccc1)Cc1ccccc1 2356858833 TWYOWZUUOPMQAM-ZEQRLZLVSA-N 348.534 4.799 0 1 EJAF CCOc1ccccc1-c1cc(Cl)cc2cc3n(c12)CCNCC3 13535445 IKEIMNUIPZGNAU-UHFFFAOYSA-N 340.854 4.506 0 1 EJAF CCCc1nccn1Cc1coc(-c2ccc(Cl)cc2Cl)n1 72183867 MVYQYBXMKFAQLE-UHFFFAOYSA-N 336.222 4.846 0 1 EJAF C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1F 73162812 SONPCRONNUNFNX-GFCCVEGCSA-N 348.381 4.643 0 1 EJAF C[C@H](C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1 95601755 HEVUROULBIHFRC-AWEZNQCLSA-N 343.386 4.632 0 1 EJAF C[C@@H]1CC[C@H]2C(C)(C)[C@@H]3C[C@]21CC[C@@]3(C)OC(=O)Cc1ccncc1 100045722 DPHKDPSHQYZTCI-DSIDUYFZSA-N 341.495 4.798 0 1 EJAF CCCN1CC[C@]2(c3cccc(O)c3)C[C@@H]1Cc1[nH]c3ccccc3c12 100725663 ULNJFMBVWYIMOV-GAJHUEQPSA-N 346.474 4.590 0 1 EJAF Brc1ccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586882758 BHFXYKAABFWNAF-ORMQQPANSA-N 331.257 4.793 0 1 EJAF Cc1ccc(C)c2[nH]c(-c3cc4ccc(Br)cn4c3)nc12 587006012 FCPNBTVEWJXHOC-UHFFFAOYSA-N 340.224 4.862 0 1 EJAF Cc1nc(-c2ccccc2)sc1Cc1nc2cc(F)c(F)cc2[nH]1 587011337 JTRATAWABLJDRQ-UHFFFAOYSA-N 341.386 4.864 0 1 EJAF Cc1nc(C)c(Cc2nc3cccc(OCc4ccccc4)c3[nH]2)s1 587012030 LLRSUIDMNZWNPI-UHFFFAOYSA-N 349.459 4.806 0 1 EJAF Cc1ccc2c3c(cc(CC(=O)C4(C)CC4)nc13)-c1ccccc1C2=O 587099659 RBVFTJNPOODULS-UHFFFAOYSA-N 341.410 4.666 0 1 EJAF COc1c(F)cc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1F 587134713 KLQONBTYBKRFKV-UHFFFAOYSA-N 329.133 4.824 0 1 EJAF O=C(Nc1ccccc1)c1ccc(-c2nc3c(F)cccc3[nH]2)cc1 587243848 JNYQDFUKWGFVDU-UHFFFAOYSA-N 331.350 4.621 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(CCC[C@H](C(C)(C)C)CC1)[C@@H](C2)C3=O 587447242 OHRHGMRKJKJHAW-WDUKFBBWSA-N 328.452 4.808 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ncc(Cl)cc1C)CC2=O 587463635 WMWZUQXIRVEQCP-IBGZPJMESA-N 345.826 4.582 0 1 EJAF C[C@@H]1CCC[C@H]([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587603664 QORCFEQQYMWFLK-PKEAVRCTSA-N 338.403 4.549 0 1 EJAF Cc1cccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587816117 UOZULENOOVYJLQ-SGTLLEGYSA-N 348.259 4.694 0 1 EJAF CCc1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587820461 PMWVDCKUSRCDHA-ADLMAVQZSA-N 348.259 4.774 0 1 EJAF C[C@@H]1C(=O)CC[C@@H]1Cc1nc2ccc(Sc3ccccc3)cc2[nH]1 587963757 SETBSRFKPMZBFG-UONOGXRCSA-N 336.460 4.872 0 1 EJAF C/C(=C/c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C1CCCCC1 587968528 RMUAZEVMBBGBAB-FPLPWBNLSA-N 344.768 4.960 0 1 EJAF CC[P@@](=O)(OC)c1ccc2oc(-c3sccc3Cl)nc2c1 1911575785 BXSAEFLNPBGSSC-HXUWFJFHSA-N 341.756 4.779 0 1 EJAF CC(=O)N[C@H](c1ccccc1)c1nc(-c2cc3ccccc3o2)cs1 61903814 LGQUIKGEPRKCAT-LJQANCHMSA-N 348.427 4.782 0 3 EJAF CC(C)[C@@H]1N(C)c2ccc(Cl)cc2[C@H]2c3ccccc3CCN12 5597068 XBSDRVLMVXVBCE-WOJBJXKFSA-N 326.871 4.719 0 1 EJAF COc1c(C(C)=O)c(O)c(OCc2ccc(Cl)cc2)c2occc12 13682360 NEKDUYHENFSPJA-UHFFFAOYSA-N 346.766 4.582 0 1 EJAF Cc1c[nH]c([C@H](O)c2cccc(OCc3ccc4ccccc4c3)c2)n1 13822757 FSRBLRMGGUOMBT-OAQYLSRUSA-N 344.414 4.532 0 1 EJAF CCCC1(CCC)CC(=O)[C@H]([C@H](c2ccccc2)C2CC2)C(=O)O1 18178626 CQBGIKJIJROBAW-RTBURBONSA-N 328.452 4.651 0 1 EJAF O=C(O)[C@@H]1CCCN(CCCC=C(c2ccccc2)c2ccccc2)C1 27084964 UFKPKYJUWAOPRE-OAQYLSRUSA-N 349.474 4.695 0 1 EJAF O=C1c2ccccc2[C@@H](O)[C@H]1C1c2ccccc2C=Cc2ccccc21 28572707 IPZYFGSKGGEOJV-DHIUTWEWSA-N 338.406 4.848 0 1 EJAF CCN(CC)C(=O)c1c(NCc2cccs2)sc2c1CCCC2 28707874 PGQTYYQTZDXSJM-UHFFFAOYSA-N 348.537 4.783 0 1 EJAF CCC(=O)N(C)c1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1 29229017 PMPCZQDIRZBKPD-UHFFFAOYSA-N 328.799 4.829 0 1 EJAF COc1ccc(OC)c(OCCCCCCCCCCCCO)c1 40763120 PTTVAEBOCOVKEU-UHFFFAOYSA-N 338.488 4.976 0 1 EJAF Cc1nn(-c2ccccc2)c(Oc2ccc3ccccc3c2)c1C=O 95562116 QHIYPWZBWHJZDG-UHFFFAOYSA-N 328.371 4.939 0 1 EJAF O=C1CCc2cc([C@@H](c3ccncc3)C3CCCCC3)cc3c2N1CC3 95597051 BGVITKFVLQMQLA-JOCHJYFZSA-N 346.474 4.629 0 1 EJAF CCCCOc1cc(F)ccc1[C@H]1COC(c2c(F)cccc2F)=N1 103286603 HTKAMVFWSDTXMF-MRXNPFEDSA-N 349.352 4.801 0 1 EJAF CC(C)CC1=C(Cc2ccc(O)cc2)C(=O)O/C1=C/c1ccccc1 238788786 YUGFTSVFLSISPM-KGENOOAVSA-N 334.415 4.875 0 1 EJAF Brc1cccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c12 586886727 QEJLXIXMGNQSME-ACJLOTCBSA-N 339.236 4.697 0 1 EJAF CCc1ccc(-c2nc(-c3nc4cc5c(cc4[nH]3)OCO5)cs2)cc1 587016520 XPBOHZPGMKRHMS-UHFFFAOYSA-N 349.415 4.645 0 1 EJAF Cc1cc(Cl)ccc1-n1cccc1-c1nc2ncc(F)cc2[nH]1 587066968 XDNIXMYHDIYRMJ-UHFFFAOYSA-N 326.762 4.517 0 1 EJAF Fc1cnc(Cl)c2[nH]c(C3(Cc4ccc(Cl)cc4)CC3)nc12 587074396 WUGMGFQZQPWTSP-UHFFFAOYSA-N 336.197 4.678 0 1 EJAF COc1cc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c2cc1Cl 587080174 LFRGSPCOTPFKCP-UHFFFAOYSA-N 346.217 4.881 0 1 EJAF Cc1ccc(-n2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)c(C)c1 587390398 MRLTZBQDDRRYSQ-OAQYLSRUSA-N 346.430 4.691 0 1 EJAF CC[C@]1([C@@H]2CC2(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601782 HRQXJOIVQZNMEZ-CBGDNZLLSA-N 338.403 4.549 0 1 EJAF CCCC[C@@]1(CC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604228 VJUDMIFONHDEPP-FXAWDEMLSA-N 326.392 4.693 0 1 EJAF CO[C@H](C)COC1CCC(c2nc3cc(C)c(Cl)cc3[nH]2)CC1 587952526 SSTFITXQAZGBMQ-IYXRBSQSSA-N 336.863 4.602 0 1 EJAF COc1ccc(-c2cc(-c3ccc(-n4cccc4)cc3)on2)cc1OC 653803268 GSHUQXVCRFUXNV-UHFFFAOYSA-N 346.386 4.817 0 1 EJAF Cc1cc(Nc2nccc(C)n2)cc(-c2ccc(CCC(=O)O)cc2)c1 1772645370 WUGDGPIYABTODL-UHFFFAOYSA-N 347.418 4.521 0 1 EJAF COc1ccc(NCc2ccc(CNc3ccc(OC)cc3)o2)cc1 1857554962 BLDFRADMYVFSEV-UHFFFAOYSA-N 338.407 4.521 0 1 EJAF c1cnc2ccc(-c3cnc4cnc(-c5ccsc5)cn34)cc2c1 1857619695 WCQZZCHQTIFCMI-UHFFFAOYSA-N 328.400 4.673 0 1 EJAF CC(=O)O[C@@H]1C[C@]2(C)CC[C@]3(C)CC(=O)[C@]4(C)C[C@@H]4[C@@H]3[C@H]2[C@H]1C(C)C 2356381671 VAKZLPFJGPSCJW-ZTEODPQHSA-N 346.511 4.632 0 1 EJAF C[C@@H]1C(=O)O[C@H](CCCCCCCCCC(C)(C)C)[C@H]1C(=O)O 2356843976 NRFWTRPHJATQOB-XHSDSOJGSA-N 326.477 4.806 0 1 EJAF CSc1ccc(CN2CC[C@@](C)(Oc3cccc(F)c3)C2)cc1 61903006 HIHIOBOQUKTSIH-LJQANCHMSA-N 331.456 4.591 0 3 EJAF CC(C)(C)c1ccc(C2=C[C@@H](c3ccccc3)n3ncnc3N2)cc1 101870340 RXMSAZWLTQNTCA-IBGZPJMESA-N 330.435 4.632 0 3 EJAF CC(C)(C)c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)on1 3833998 XRCANHQVDHJMAL-UHFFFAOYSA-N 327.306 4.635 0 1 EJAF CCOP(=O)(Cc1ccc(-c2nc3ccccc3o2)nc1)OCC 29323811 AJMYVDONZDOVOC-UHFFFAOYSA-N 346.323 4.656 0 1 EJAF CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13CC(=O)[C@@](C)(CC[C@@H]21)C3 40395627 LBYSMOKWYNTVFB-RHSMJXSCSA-N 346.511 4.922 0 1 EJAF C[C@H]1[C@H](C)CC[C@]23CCN(CC4CCC4)[C@H](Cc4ccc(O)cc42)[C@H]13 40461332 LMMXKLDSSHMZCB-OCAABVOHSA-N 339.523 4.743 0 1 EJAF Cc1c(-c2ccccc2)cc(F)c(Nc2ncccc2C(=O)O)c1F 43196569 CMKGHBBSEPWJQJ-UHFFFAOYSA-N 340.329 4.777 0 1 EJAF CCCCCn1c(C(C)C)nc2c(NCc3cccs3)ncnc21 82178422 KHZTUHRHULOHBD-UHFFFAOYSA-N 343.500 4.814 0 1 EJAF COc1ccc(/C=C/c2cc(O)cc(OCC=C(C)C)c2)cc1O 96910245 ZFQIUTIFJHYVBI-SNAWJCMRSA-N 326.392 4.622 0 1 EJAF CN1[C@H]2CC[C@@H]1C[C@H](O[C@H](c1ccccc1)c1ccccc1F)C2 100834239 FLMFVONYZLSMMT-OEMYIYORSA-N 325.427 4.557 0 1 EJAF Fc1cc2c(cc1Cl)N1Cc3cc(F)c(Cl)cc3N(C2)C1 103179717 XHOBNYBKRCWRSY-UHFFFAOYSA-N 327.161 4.569 0 1 EJAF COc1ccc2cc([C@H](CCN(C)C)N3CCCC3)ccc2c1Cl 148880229 NTSASDUHAQEZEA-SFHVURJKSA-N 346.902 4.590 0 1 EJAF CC(=O)O[C@@H]1C[C@@]23CC[C@@H]4c5ccoc5CC[C@@]4(C)[C@H]2CC[C@H]1C3 299808145 OOSNQRWJSKYKEL-VPSZPPGDSA-N 328.452 4.848 0 1 EJAF CCc1ccc(-c2nc(-c3nc4ccc(Cl)nc4[nH]3)cs2)cc1 587015232 HPXXRGMLJOVKOW-UHFFFAOYSA-N 340.839 4.964 0 1 EJAF Cc1c(Cl)ccc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12 587076054 HJRQCBKAXOWPHG-HNNXBMFYSA-N 346.217 4.795 0 1 EJAF Fc1cc2nc(-c3cc(Br)c(F)cc3F)[nH]c2cc1F 587137967 UXWIIHKJACUYPY-UHFFFAOYSA-N 345.093 4.549 0 1 EJAF Cc1cnc(Cl)c2[nH]c(-c3cccc(NC(=O)C(C)(C)C)c3)nc12 587242090 OXIJKXVILFXENG-UHFFFAOYSA-N 342.830 4.571 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1ccccc1-c1ccsc1)[C@@H](C2)C3=O 587454628 ZHHVWEXEDUUHAU-UWJYYQICSA-N 348.423 4.912 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2ccc3nc(C)ccc3c2[nH]1 587929176 GSTNQHJPNCWKQI-OPAMFIHVSA-N 343.430 4.873 0 1 EJAF CN(C/C=C/c1ccc2ccccc2c1)Cc1ccc2c(c1)OCO2 1857537581 CHDRPNABALQPOL-SNAWJCMRSA-N 331.415 4.714 0 1 EJAF COc1cc2ccc1Oc1cc(ccc1O)C[C@H](C)C(=O)CCCC2 2356515757 YEICCCJXRQSSFA-AWEZNQCLSA-N 340.419 4.667 0 1 EJAF O=C(CSC1c2ccccc2Oc2ccccc21)N1CCCCC1 28706874 XVEZHCBOFBDYEL-UHFFFAOYSA-N 339.460 4.627 0 1 EJAF CN1CCC[C@@H]1[C@@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1 35273585 DFCLHAWGKPEFIX-HSALFYBXSA-N 331.525 4.646 0 1 EJAF FC(F)Oc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F 169326347 BCXNWQDMUUSORS-UHFFFAOYSA-N 328.240 4.850 0 1 EJAF N=c1n(CCCc2ccccc2)c2ccccc2n1Cc1ccccc1 377444187 GWMSJBLQNHRQIT-UHFFFAOYSA-N 341.458 4.603 0 1 EJAF Cc1cc2nc(-c3nc(Br)sc3C3CC3)[nH]c2cc1C 587012846 LGFFVPMOBLRJDP-UHFFFAOYSA-N 348.269 4.943 0 1 EJAF Cc1oc(-c2ccsc2)nc1Cc1nc2cccc(Cl)c2[nH]1 587026076 AGEROTQEPQSGRY-UHFFFAOYSA-N 329.812 4.832 0 1 EJAF FC(F)(F)Sc1ccc2nc(C(F)(F)c3ccccn3)[nH]c2c1 587089915 IQVMRBGWVCAQMO-UHFFFAOYSA-N 345.296 4.710 0 1 EJAF C[C@@H](c1nc2cc(Cl)ncc2[nH]1)c1ccccc1C(F)(F)F 587097745 NAOQLIRSNGFXFQ-MRVPVSSYSA-N 325.721 4.782 0 1 EJAF FC(F)(F)c1cccc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)c1 587112583 LMFMXUYWKCZUHZ-UHFFFAOYSA-N 332.112 4.951 0 1 EJAF Fc1ccc(/C=C\c2nc3c(Cl)cnc(Cl)c3[nH]2)c(F)c1 587150880 VAQMOZFZHJFEKC-RQOWECAXSA-N 326.133 4.713 0 1 EJAF CCCC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352436 JGZPCABVWYNKRR-AZUAARDMSA-N 328.383 4.839 0 1 EJAF CCc1c([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)oc2ccccc12 587455276 LGHYDQBGCUOCED-ZHRRBRCNSA-N 348.398 4.667 0 1 EJAF Clc1cccc(-c2csc(Cc3cn4ccccc4n3)n2)c1 587920384 JDZHRPFBOXIMKF-UHFFFAOYSA-N 325.824 4.702 0 1 EJAF Fc1ccc2nc(-c3cccc(N4CCc5ccccc5C4)c3)[nH]c2c1 1857539814 FIGFGCNAIVLGBW-UHFFFAOYSA-N 343.405 4.932 0 1 EJAF CN(C)c1ccccc1C(=O)Nc1ccc(Oc2cccc(O)c2)cc1 1857746145 ZQZUAXNTLZRTGW-UHFFFAOYSA-N 348.402 4.503 0 1 EJAF COC(C)(C)C=CC=C1COc2c(c(=O)oc3cccc(C)c23)[C@H]1C 2356675405 UPLJVFKKUYCJEW-AWEZNQCLSA-N 340.419 4.505 0 1 EJAF O[C@@H](c1ccc(-c2ccccc2)cc1)c1nc(-c2ccccc2)c[nH]1 61904231 YRSBKJYKKOVDIA-NRFANRHFSA-N 326.399 4.825 0 3 EJAF CC[C@]1(c2cccc(OC(=O)c3ccccc3)c2)CCCCN(C)C1 28476333 RVXSAARFAMHNSM-QFIPXVFZSA-N 337.463 4.669 0 1 EJAF C[C@]1(c2cccc(Cl)c2)C2=C(COC2=O)Nc2ccc(Cl)cc21 40914257 UCLDFZYNZCRTOT-GOSISDBHSA-N 346.213 4.536 0 1 EJAF CN(Cc1ccccc1)c1cc(-c2c[nH]c3ncccc23)cc(Cl)n1 63539727 LOMGAGWJYPGDLT-UHFFFAOYSA-N 348.837 4.915 0 1 EJAF Cc1cnc(-c2cnc(Nc3ccc(Cl)cc3)c(Cl)c2)n1C 66075568 VGOLBDFOHREJOB-UHFFFAOYSA-N 333.222 4.841 0 1 EJAF COc1cccc(C(SCCN)(c2ccccc2)c2ccccc2)c1 84603167 DTPIDQKYHNSHGQ-UHFFFAOYSA-N 349.499 4.679 0 1 EJAF CC(=O)OC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C[C@@H](CC[C@H]12)[C@](C)(O)C3 100781041 AELNFENJKQXLPW-AKQYMVAGSA-N 348.527 4.713 0 1 EJAF endogenous,in-man CC[C@@H](COc1cccc(Cl)c1)OC(=O)N[C@H](C)c1ccccc1 103188889 RVJWPYWAHBKUIO-PBHICJAKSA-N 347.842 4.985 0 1 EJAF O=Nc1c([C@@H]2C(=O)Nc3cc(Cl)c(Cl)cc32)[nH]c2ccccc12 169685111 IPXGISYXWHSREN-CYBMUJFWSA-N 346.173 4.957 0 1 EJAF Cc1c(-c2nc3c(Cl)cc(Cl)cc3[nH]2)oc2c1[C@@H](O)CCC2 586905381 NHEOYOXCFFNHAN-NSHDSACASA-N 337.206 4.808 0 1 EJAF Cc1ccc2c3c(cc(C(=O)c4ccccc4)nc13)-c1ccccc1C2=O 587099851 VTBZLVOUSZFCRP-UHFFFAOYSA-N 349.389 4.986 0 1 EJAF Cc1cc(F)c2[nH]c([C@@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)nc2c1 587236048 WUDJUIHJYUWUOM-TZMCWYRMSA-N 347.434 4.561 0 1 EJAF C[C@@H]1CCC[C@H]([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587603665 QORCFEQQYMWFLK-VOJYLLLMSA-N 338.403 4.549 0 1 EJAF CCOC(=O)c1[nH]c2ccc([C@@H](C)CC)cc2c1C(=O)C(F)(F)F 587640726 IWAZTJKJDWXAKI-VIFPVBQESA-N 341.329 4.603 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(C)(C)C)N1 587813965 RHQSKDQTMQJQID-QLJPJBMISA-N 328.269 4.774 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@@H](C)C[C@@H]2C)N1 587818891 GFIAARKFIXVJTK-QLQJRFMMSA-N 340.280 4.774 0 1 EJAF O=C(O)c1ccccc1Nc1cccc(OCCc2ccccc2)c1 1857593396 KQIMQFZNNBMBSJ-UHFFFAOYSA-N 333.387 4.750 0 1 EJAF CCOC(=O)c1[nH]cc(Cc2ccc(C(F)(F)F)cc2Cl)c1C 1911571643 LBTDSCSADULRRH-UHFFFAOYSA-N 345.748 4.763 0 1 EJAF Cc1cccc(N(C)c2cc(-c3ccc(F)cc3)nc3ccnn23)c1 61908847 LGKNYVAKMRXIPB-UHFFFAOYSA-N 332.382 4.612 0 3 EJAF OC1=NC(=S)S/C1=C\c1cc(F)ccc1OCc1ccccc1 28374798 LFGXABQBHPZVNO-DHDCSXOGSA-N 345.420 4.734 0 1 EJAF CCc1cccc2ccn(C[C@H](O)CSc3cc(C)cc(C)c3)c12 84706223 QSHCQGQZUCCVDY-IBGZPJMESA-N 339.504 4.974 0 1 EJAF CN1CC=C(c2c[nH]c3ccc(CC(=N)c4cccs4)cc23)CC1 96177572 GDISCMNXYFMHDV-UHFFFAOYSA-N 335.476 4.559 0 1 EJAF CC(C)c1noc([C@H]2[C@@H](c3ccc(Cl)cc3)C[C@@H]3CC[C@@H]2N3C)n1 100751781 ZHQNCBQDCXZZPA-YVSFHVDLSA-N 345.874 4.580 0 1 EJAF CCO[C@H](C)c1nc(C)c(-c2nc3cc(Cl)cc(F)c3[nH]2)s1 587015143 YLWVUTLWGVCCGM-MRVPVSSYSA-N 339.823 4.885 0 1 EJAF CC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)c(F)cc3[nH]2)c1 587049397 HVQCGTABVAISBF-UHFFFAOYSA-N 338.169 4.634 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(C)c(F)c1F)CC2=O 587468715 ZBVNCUMTQCBQIA-MRXNPFEDSA-N 332.346 4.638 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCC2CC2)N1 587813177 MWJQBCAQBDGUMI-MGPLVRAMSA-N 326.253 4.528 0 1 EJAF CC1=C[C@]2(C[C@@H](C)C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587819027 UERKMEZCGUXHKJ-XWCIJXRUSA-N 338.264 4.694 0 1 EJAF CC(C)=C[C@H]1[C@H](C(=O)n2nc3cc2Oc2ccc(F)cc2-3)C1(C)C 587874505 DMQAKUMEPHMIDK-SUMWQHHRSA-N 326.371 4.674 0 1 EJAF COc1ccc2c(c1)C[C@@H](c1nc3ccc(C(C)(C)C)nc3[nH]1)CC2 587947317 VVNSDYVVSGBSMJ-AWEZNQCLSA-N 335.451 4.537 0 1 EJAF Cc1cc(-c2cc(-c3cnnc4c3ncn4C(C)C)ccc2F)ccn1 1857546712 MULAMDQJPBSZIO-UHFFFAOYSA-N 347.397 4.584 0 1 EJAF COc1cccc2c1[C@H](c1ccc3cc(C)cc(O)c3c1)O[C@H]2OC 2356712612 IONCSXLAVBFOHB-LEWJYISDSA-N 336.387 4.627 0 1 EJAF CC(C)(C)[S@@](=O)N1CCC[C@@H]1c1noc2cc3ccccc3cc12 206029268 ISYMNPJSKXGAQG-VOIUYBSRSA-N 342.464 4.580 0 3 EJAF COC(=O)C1=CC=C[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCc1ccoc1 15155173 HOKLGVKZDXBQKC-GDVKCFTOSA-N 328.452 4.940 0 1 EJAF biogenic CCC[C@@H]1C[C@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@H]3CC[C@]2(C)[C@H]1O 28872146 VQFPZRWSHYTWIV-OSWJDQBTSA-N 344.495 4.644 0 1 EJAF Fc1ccccc1N1CCN(Cc2ccccc2-c2ccccc2)CC1 96910033 GGBQDCPUVWCIKA-UHFFFAOYSA-N 346.449 4.815 0 1 EJAF CN1[C@@H]2CC[C@@H]1CC(O[C@@H](c1ccccc1)c1cccc(F)c1)C2 140121863 MENSMDAKMYEQCK-SBHAEUEKSA-N 325.427 4.557 0 1 EJAF COc1ccc2c(c1)[C@@H](c1sc3ccccc3c1Cl)NCC2 144725393 QXCGLKZREPLLTK-KRWDZBQOSA-N 329.852 4.798 0 1 EJAF CC/C(C)=C\C(=O)O[C@@H]1CC[C@](C)(O)[C@@H]2CC(C(C)C)=CC[C@@]12C 238761657 LMHRWOCMLHBWKW-QOZHWTFASA-N 334.500 4.798 0 1 EJAF O=C(Cc1ccccc1)Nc1nc2cc(Oc3ccccc3)ccc2[nH]1 299832178 SHZDXRRJBWQUKM-UHFFFAOYSA-N 343.386 4.536 0 1 EJAF CCCCC1CCC(c2nc3ccc(C(=O)OC)c(OC)c3[nH]2)CC1 586891045 QRWQOGVZDCAZPV-UHFFFAOYSA-N 344.455 4.822 0 1 EJAF CSCC(C)(C)c1nc2cc(Cl)cc(Br)c2[nH]1 586968966 LNAJYRFQTOFIPT-UHFFFAOYSA-N 333.682 4.619 0 1 EJAF CC(C)(C)[C@@H]1Cc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586991168 LAQZQUPHRYHNEM-CQSZACIVSA-N 329.399 4.838 0 1 EJAF Cc1cc2nc(-c3cc4ccc(Br)cn4c3)[nH]c2cc1C 587006400 MXMTVJHCSPGCGH-UHFFFAOYSA-N 340.224 4.862 0 1 EJAF Clc1cc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2cc1Cl 587037386 UUORAAZVJJLEJK-ZDUSSCGKSA-N 339.247 4.788 0 1 EJAF Fc1cc(F)c2[nH]c(-c3ccnc(SCC(F)(F)F)c3)nc2c1 587090997 DNIPYYDMPGHSTB-UHFFFAOYSA-N 345.296 4.558 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(F)c(Cl)cc1Cl)O2 587382766 UTGJEFFADQXLQF-OAHLLOKOSA-N 340.181 4.730 0 1 EJAF CC[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)c2cc(C)cc(N)c2O1 587383393 WNZRIPHQMWOEHK-SFHVURJKSA-N 349.352 4.867 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc3scnc3c1)CC2=O 587492517 AKZFXVJKYROCPL-QGZVFWFLSA-N 339.416 4.661 0 1 EJAF CO[C@@H](C)c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587522359 LKFQLXZRPHKGLT-QKKBWIMNSA-N 336.431 4.979 0 1 EJAF CC[C@]1(c2ccc3c(c2)CCO3)CC(=O)c2ccc3c(c2O1)CCCC3 587536494 USPAVKUUFUDHFD-HSZRJFAPSA-N 348.442 4.771 0 1 EJAF Cc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1 587818551 IMTGVVOMNPUZEY-KZULUSFZSA-N 348.259 4.829 0 1 EJAF Cc1cc2c(cc1F)[C@](c1ccc(F)cc1)(C1CCCC1)NCC2 962296365 GCPUBJPZWYFSKP-OAQYLSRUSA-N 327.418 4.853 0 1 EJAF O=C(NCc1c[nH]c2ccccc12)Nc1ccc(Cl)c(Cl)c1 1239227905 JYBSNBMTVIQZBA-UHFFFAOYSA-N 334.206 4.796 0 1 EJAF COc1cc2c(cc1OC)-c1nc3ccccc3c(Cl)c1CC2 1772646505 BNXNVPPPAUFXLV-UHFFFAOYSA-N 325.795 4.671 0 1 EJAF CC(=O)O[C@@H]1C[C@]2(O)[C@H]([C@@H]1C)[C@@H]1[C@H](C(C)=CCC=C(C)C)CC[C@@]12C 2356499252 ZNJDCCUAPAUYLJ-OCRAJSRMSA-N 346.511 4.654 0 1 EJAF COC(=O)C=C(C)CC[C@@]1(C)[C@@H]2C[C@H](O)C=C(C)[C@@]2(C)CC[C@H]1C 2356657448 GORPKZYGDKNNSA-OJVCSNARSA-N 334.500 4.656 0 1 EJAF O=C(c1ccc(CSCc2ccc(Cl)cc2)o1)N1CCCC1 261432 GSLRGEHZLWNNLC-UHFFFAOYSA-N 335.856 4.602 0 1 EJAF O[C@@H](CSc1ccccc1)Cn1c2ccccc2c2ccccc21 84707285 GLOKSJZVWHAENL-MRXNPFEDSA-N 333.456 4.948 0 1 EJAF NCCc1cccc2c(-c3ccc(C(F)(F)F)cc3O)cccc12 95594943 MJDMYDCQNSIPBM-UHFFFAOYSA-N 331.337 4.732 0 1 EJAF COc1cccc(-c2ccc3ncc(-c4cccc(Cl)c4)n3n2)c1 223802691 PVTDHHRDPPVVBK-UHFFFAOYSA-N 335.794 4.725 0 1 EJAF Fc1cc(CCc2nc3cccc(C(F)(F)F)c3[nH]2)cc(F)c1F 587139086 VKRUCEMZLZVMMP-UHFFFAOYSA-N 344.258 4.784 0 1 EJAF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2c(Cl)cnc(Cl)c2[nH]1 587150592 NGJXVRQFIXLLGM-ZCFIWIBFSA-N 344.148 4.683 0 1 EJAF O=C(O)Cc1c(-c2csc3ccccc23)nc2cccc3c2c1CC3 587361436 UJWJHXONJPWFSE-UHFFFAOYSA-N 345.423 4.842 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](Cc1ccc(Cl)cc1)CC2=O 587462879 RDRQQAYJGULYEN-AWEZNQCLSA-N 330.811 4.575 0 1 EJAF C[C@@]1(c2cc(F)cc(F)c2F)CC(=O)c2ccc3c(c2O1)CCCC3 587502208 CWOSOBFJNILWLD-FQEVSTJZSA-N 346.348 4.863 0 1 EJAF Cc1ccc(C)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587604746 XVLBQZZPZZNYBR-KNQAVFIVSA-N 346.382 4.712 0 1 EJAF CC(C)c1cc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cs1 587876449 OZDVFSJKYLLQNM-UHFFFAOYSA-N 328.368 4.668 0 1 EJAF COc1cccc([C@H](C)Cc2nc3cc(Cl)nc(Cl)c3[nH]2)c1 587930537 JLMJJNFLLRZTGK-SECBINFHSA-N 336.222 4.620 0 1 EJAF Fc1ccc2c(c1)C[C@H]1CCCN1[C@@H]2c1ccnc(-c2ccccc2)c1 963108282 LDLQNUFZOYCKNB-NFBKMPQASA-N 344.433 4.998 0 1 EJAF Cc1cnc(NC(=O)CCCCOc2ccc(Cl)c(C)c2)s1 1857554880 NFVRVURYTBCXKW-UHFFFAOYSA-N 338.860 4.601 0 1 EJAF CC(=CC(=O)O)CC[C@@]1(C)[C@@H]2CCC=C(C(=O)O)[C@]2(C)CC[C@H]1C 2356585886 FMWSHZRIJXQMOO-NVRFMJDISA-N 334.456 4.661 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@](C)(O)C[C@H]21 5821093 KSGRDIFQZVURIF-MRUHUIDDSA-N 332.484 4.931 0 1 EJAF in-vitro CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@](=O)(O)CC(=O)O 13649974 JFNDFMMJRKXTJP-XGGJEREUSA-N 344.388 4.692 0 1 EJAF C[C@@]12Cc3cnoc3C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 17302131 NYIRPOUXYQWAQW-DUWFINSESA-N 327.468 4.608 0 1 EJAF CCCCCCN1CCC(NCc2ccc(C(F)(F)F)cc2)CC1 45321714 LKTMIQUIAIYCGQ-UHFFFAOYSA-N 342.449 4.840 0 1 EJAF C[C@H](C(=O)O)c1ccc(C[C@@H]2CCCC2=O)c(-c2ccc(F)cc2)c1 72105407 YZWYDYLEKOVQQJ-GUYCJALGSA-N 340.394 4.593 0 1 EJAF c1ccc(CCCCN2CCN(Cc3cc4ccccc4o3)CC2)cc1 72123225 YNDXOTSFHNIDSI-UHFFFAOYSA-N 348.490 4.573 0 1 EJAF Cc1ccccc1-c1nc2cnc3cc(Br)ccc3c2[nH]1 73220760 DNAMXRSPEQFVKD-UHFFFAOYSA-N 338.208 4.849 0 1 EJAF CC(C)c1noc([C@@H]2[C@@H](c3ccc(Cl)cc3)C[C@@H]3CC[C@@H]2N3C)n1 100751779 ZHQNCBQDCXZZPA-VVLHAWIVSA-N 345.874 4.580 0 1 EJAF Cc1ccc([C@@H](O)[C@H]2[C@@H](c3ccc(C)cc3)C[C@H]3CC[C@H]2N3C)cc1 101100619 PPVYIILPSPTLOM-FWKCKQQBSA-N 335.491 4.603 0 1 EJAF CCOc1cc(Cl)ccc1[C@@H]1COC(c2c(F)cccc2F)=N1 103286624 CGXZZYPQYWPZOC-AWEZNQCLSA-N 337.753 4.535 0 1 EJAF Cc1ccc(-c2cnc(C(C)(C)NCc3c[nH]c4ccccc34)[nH]2)cc1 473090962 QLWJPUFIHVDQIC-UHFFFAOYSA-N 344.462 4.891 0 1 EJAF COc1cc2nc(Cc3csc(-c4ccco4)n3)[nH]c2cc1Cl 587016656 AQNNCSZPRPUYIW-UHFFFAOYSA-N 345.811 4.532 0 1 EJAF Nc1c(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cnc2c(F)cccc12 587175985 DMNKGXGDKGENEN-UHFFFAOYSA-N 346.287 4.518 0 1 EJAF Nc1c(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)ccc2ccccc12 587253389 KILPVBCRPCGSHZ-UHFFFAOYSA-N 329.737 4.897 0 1 EJAF O=C1C[C@@H](c2c(O)ccc(Cl)c2F)Oc2c1ccc1c2CCCC1 587503534 HKAWWNWPOPQHMT-INIZCTEOSA-N 346.785 4.770 0 1 EJAF COc1ccc(Cl)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587504878 IPHUDVAJTXPGCW-IBGZPJMESA-N 342.822 4.934 0 1 EJAF Cc1[nH]c2c(C(=O)O)cccc2c1-c1ccccc1Br 587636989 RRNRAHUBZDMNMA-UHFFFAOYSA-N 330.181 4.604 0 1 EJAF CN1c2ccc(O)cc2CN(Cc2ccccc2)[C@@H]1c1ccccc1 653722829 HLMXMLZTJSAWHE-JOCHJYFZSA-N 330.431 4.543 0 1 EJAF Cc1c(F)ccc2c1[C@@H](CCc1ccc(C(F)(F)F)cc1)NCC2 962142076 FGAHVPZWUWUJJR-QGZVFWFLSA-N 337.360 4.973 0 1 EJAF Cc1cccc(-c2cccc3cc(CNCCCC(=O)O)sc23)c1 1772609981 SHVMBRVYEJSEHX-UHFFFAOYSA-N 339.460 4.831 0 1 EJAF S=C1Nc2ccc(Cl)cc2CN1CCCCc1ccccc1 45373026 YWGCVNKEIHBPKU-UHFFFAOYSA-N 330.884 4.875 0 1 EJAF CCCCCc1cc(=O)c2cc(Cl)cc(Br)c2o1 95555075 NAJTZJVCNOGULD-UHFFFAOYSA-N 329.621 4.942 0 1 EJAF CC[C@@H]1OC(C)(C)c2cccc(NC(=O)c3cccnc3Cl)c21 103187004 SOEVVUJZPAXDDC-AWEZNQCLSA-N 330.815 4.704 0 1 EJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC[C@H]2c1cc[nH]n1 253637742 XUSSDKMAUSOQSK-CCMMITDPSA-N 340.511 4.817 0 1 EJAF Cc1ccc(-c2cnc(C3(NCCc4ccccc4)CCCC3)[nH]2)cc1 473089055 KDAMJWRXYBQXKU-UHFFFAOYSA-N 345.490 4.987 0 1 EJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3c(cnc4ccccc43)[nH]2)n1 587078722 AGALEVITVQOQQU-SNVBAGLBSA-N 325.803 4.599 0 1 EJAF COc1cc2nc(-c3cc4ccccc4c(Cl)n3)[nH]c2cc1F 587086154 UVXOYTBQLWZMBA-UHFFFAOYSA-N 327.746 4.579 0 1 EJAF CC(C)[C@@H](c1nc2ccc(Sc3ccccc3)cc2[nH]1)N(C)C 587199124 VXYOFVBKYCJEID-SFHVURJKSA-N 325.481 4.973 0 1 EJAF O=C(/C=C\c1nc2cc(Cl)cc(Cl)c2[nH]1)Nc1ccccc1 587244080 LAOUHFZECJUDQC-SREVYHEPSA-N 332.190 4.522 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(Cl)cc1Cl)O2 587376237 QUZASSQQSSISMN-QGZVFWFLSA-N 336.218 4.765 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(Cc1ccc(C(F)(F)F)cc1)O2 587380090 AFSIMRFPIXUMNP-SFHVURJKSA-N 349.352 4.563 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1c(C)ccc4ccccc14)[C@@H](C2)C3=O 587447650 UYDPVBHSLOGUMV-HTAPYJJXSA-N 330.383 4.646 0 1 EJAF CC(C)=CCC[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600367 BCKQIICQPNVBAI-GHTZIAJQSA-N 338.403 4.859 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC[C@@H](C)C2)N1 587816875 FGAHRZYCBIYPAJ-GDLVEWKHSA-N 326.253 4.528 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC(C)(C)C2)N1 587824588 XPOORUMRTXWQQH-QLJPJBMISA-N 326.253 4.528 0 1 EJAF COc1ccc([C@H](c2ccccc2)c2nc3c(Cl)ccnc3[nH]2)cc1 587931604 BLGJQSVMPNHQKO-KRWDZBQOSA-N 349.821 4.800 0 1 EJAF Cc1ccccc1Nc1c(C(=O)C(C)C)cnc2c(CO)cccc12 10715 DDWTXDBSIHKDJD-UHFFFAOYSA-N 334.419 4.618 0 1 EJAF FC(F)(F)c1ccccc1[C@H]1SCC2=Nc3ccccc3CN21 1862356 UIUTUUHQASDMSE-MRXNPFEDSA-N 334.366 4.997 0 1 EJAF COc1ccc2c(c1)[C@@]13CC[C@H](C)[C@H](C)[C@@H]1[C@@H](C2)N(CC1CC1)CC3 26670418 LYLOSLVGPAKACS-XMLDOQAMSA-N 339.523 4.656 0 1 EJAF O=C(c1ccc(O)cc1)c1c(-c2ccccc2)oc2cc(O)ccc12 29416413 MDLWUDWWKZIZFW-UHFFFAOYSA-N 330.339 4.742 0 1 EJAF CCC(=O)Nc1cc(-c2ccc(C)cc2)nc(-c2ccc(C)cc2)n1 66112452 MVIHDQSVKBDTMN-UHFFFAOYSA-N 331.419 4.776 0 1 EJAF O=C1OCC(c2ccc(F)cc2F)=C1c1ccc(Cl)c(Cl)c1 72114708 KQBHIUWSCZITLF-UHFFFAOYSA-N 341.140 4.739 0 1 EJAF CCCCNc1ncc(-c2nc(C)c(C)o2)c(-c2cccc(C)c2)n1 82167348 UZKPYLWSAPDFAI-UHFFFAOYSA-N 336.439 4.936 0 1 EJAF CC[C@H](C)Cn1c(-c2ccccc2)nc2c(NCC(C)C)ncnc21 82177781 WOTPUNHPAUPQNM-HNNXBMFYSA-N 337.471 4.607 0 1 EJAF Oc1c2c(nn1-c1ccc(Cl)cc1)C[C@@H](c1ccccc1)S2 100834747 HLRCIDIFYLFJLS-HNNXBMFYSA-N 328.824 4.621 0 1 EJAF COc1cc2c(c(OC)c1)[C@@H](c1ccccc1)C1=C(O)CCCC1=N2 103670155 IOXRUSUXKLDVIX-IBGZPJMESA-N 335.403 4.918 0 1 EJAF COc1cccc2c1CCN[C@H]2c1sc2ccccc2c1Cl 144700102 ZQEBNVKSOCVKMP-QGZVFWFLSA-N 329.852 4.798 0 1 EJAF Clc1ncccc1CNc1ccc2c(c1)ncn2-c1ccccc1 473086052 ADXQFOCKZILXOQ-UHFFFAOYSA-N 334.810 4.686 0 1 EJAF Fc1cc2[nH]c([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2cc1Br 586882760 BIMMYPACZRZCBU-BHGXRVDKSA-N 349.247 4.932 0 1 EJAF COc1cc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c2cc1OC 587073210 GVVNMCXUCZSILZ-UHFFFAOYSA-N 342.826 4.508 0 1 EJAF CC(C)(C)C(=O)Nc1cccc(-c2nc3cnc4ccccc4c3[nH]2)c1 587241478 DFJYUOSPSJWQDB-UHFFFAOYSA-N 344.418 4.763 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c(F)ccc(C)c1Cl)O2 587381594 KBDFQBLGKMUIQM-SFHVURJKSA-N 333.790 4.559 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc([C@@H]3CCCCO3)s1)O2 587409199 HEROTHHZQLAFER-HOTGVXAUSA-N 343.448 4.587 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(F)cc(F)c1)CC2=O 587469406 ZNTZADXRRZDZGA-IBGZPJMESA-N 332.346 4.504 0 1 EJAF C[C@@H](OC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3)c1ccccc1 587523922 MGKCQMUZITUAJG-QAPCUYQASA-N 336.431 4.677 0 1 EJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCCCCCC2 587602952 KDLWDHOHXKGOQD-GOSISDBHSA-N 338.403 4.837 0 1 EJAF Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C 587603479 PJFCCALITGVNIH-KNQAVFIVSA-N 346.382 4.712 0 1 EJAF CCC/C=C/[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587814746 IRTCAYOJKFXDDY-LOUBAQQGSA-N 326.253 4.694 0 1 EJAF CC[C@@]1(Cc2nc3cc(C)cc(F)c3[nH]2)CC(=O)c2ccccc2C1 587960695 NFIITISJXWXJNE-NRFANRHFSA-N 336.410 4.778 0 1 EJAF CC(=O)N1N=C(c2ccc(C)cc2)O[C@H]1c1ccc(Cl)c(Cl)c1 653714837 WQMGPMPSDQLUCP-KRWDZBQOSA-N 349.217 4.541 0 1 EJAF Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccnc(F)c2)c1 1772640037 MSRDEIONQZGFCH-UHFFFAOYSA-N 348.303 4.749 0 1 EJAF C[C@H](CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H](C(=O)O)CCC[C@@H]21)CC(=O)O 2356368732 NDZGOTBFXVTQGP-LYYPEUCTSA-N 338.488 4.821 0 1 EJAF COC(=O)C(=CCCC(C)=CCCC1=CCOC1=O)CCC=C(C)C 2356471032 IRQUVEMCNUEOHY-UHFFFAOYSA-N 346.467 4.822 0 1 EJAF Cc1ccccc1Nc1cc(C(=O)NC2CCCC2)c2ccccc2n1 429188 BPOMRCUTDSZVLQ-UHFFFAOYSA-N 345.446 4.959 0 1 EJAF CCCCNC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccsc1 2478275 HPQCXCXZUVHMFF-UHFFFAOYSA-N 344.411 4.739 0 1 EJAF NC(=O)c1ccc2[nH]c(-c3ccc(-c4ccc(Cl)cc4)cc3)nc2c1 13612138 CBVZRVMIRYIMRV-UHFFFAOYSA-N 347.805 4.649 0 1 EJAF C[C@H](O)CCCCCCCCCCCC[C@@H]1CC[C@H](O)[C@H](C)N1 38483169 POUWXWGBWYDTMW-HAGHYFMRSA-N 327.553 4.550 0 1 EJAF biogenic CCC1(CC)C(=O)N(c2ccc(CSc3ccccc3)cc2)C1=O 45245264 ZHQAUPKAHBDBOS-UHFFFAOYSA-N 339.460 4.659 0 1 EJAF Cn1cc([C@H](Nc2ccccn2)c2ccccc2F)c2ccccc21 95559086 UHGQBBPWGMMAHB-OAQYLSRUSA-N 331.394 4.914 0 1 EJAF Cc1ccc2nc3c(cc2c1)C=NN=C(Nc1ccc(F)cc1)S3 98082721 KDIHMNRJUPZPLL-UHFFFAOYSA-N 336.395 4.590 0 1 EJAF CCO/C(O)=C1\C(C)=Nc2nc3ccccc3n2[C@H]1c1ccccc1 101869191 QWTWYRCZPUSJKB-GHNGSUTGSA-N 333.391 4.538 0 1 EJAF Nc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1 299866421 OYDKEVZQAYGODR-UHFFFAOYSA-N 329.359 4.778 0 1 EJAF CC(=O)c1ccc(-c2cccc(-c3nc4cc(C)cnc4[nH]3)c2)cc1 586881443 WLGJLMSZGBZWPS-UHFFFAOYSA-N 327.387 4.803 0 1 EJAF CC1(c2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2)COC1 587534867 GIBGAVPGFFLQBW-OAQYLSRUSA-N 348.442 4.560 0 1 EJAF CC(=O)Oc1c(-c2ccc(Cl)cn2)[nH]c2ccc(F)c(Cl)c12 587627884 DYSPDZIBSHMSEP-UHFFFAOYSA-N 339.153 4.601 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC2CCCC2)N1 587815584 NVLPSRUUVUKXKD-DIFFPNOSSA-N 340.280 4.918 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCC(C)(C)CC2)N1 587817364 KTFUUCODCHXFAL-NSHDSACASA-N 340.280 4.918 0 1 EJAF O=C(O)c1ccc2nc(Cc3ccccc3Oc3ccccc3)[nH]c2c1 587949184 ACBQAGRVZZQIEE-UHFFFAOYSA-N 344.370 4.644 0 1 EJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]21CCCCC12CCCCC2 963640598 WRVQQPPILYJBQD-OPAMFIHVSA-N 343.511 4.958 0 1 EJAF COC(=O)c1[nH]c2cc(C(F)(F)F)ccc2c1-c1ccc(OC)cc1 1857545824 SGSMRPIDLJEFBU-UHFFFAOYSA-N 349.308 4.649 0 1 EJAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC(=O)[C@H]1C=C(C(C)C)CC[C@H]12 2356687076 CNGZNZZEFGHYIH-CVVMMBEDSA-N 332.484 4.554 0 1 EJAF C[C@H](CO)CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(O)cc(C(=O)O)cc21 2356831765 JRPWTYGKVNMSIR-AYDFFVQHSA-N 334.456 4.506 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2c1cnc[nH]1 13765655 YFXHASVNZFBIDX-CSOYKPOESA-N 338.495 4.727 0 1 EJAF O=C(CCCN1CCC(c2ccccc2)CC1)c1ccc(F)cc1 29555346 GOPOBAVSYNADGN-UHFFFAOYSA-N 325.427 4.668 0 1 EJAF CN(C)c1ccc2n1-c1ccccc1S[C@H](c1ccccc1)C2=O 66111585 YKBZQXBUGJNMOQ-HXUWFJFHSA-N 334.444 4.573 0 1 EJAF CCOc1ccc(-c2cc(N[C@@H](C)c3ccc(OC)cc3)ncn2)cc1 82162288 LJLYDRKYBZXQHE-HNNXBMFYSA-N 349.434 4.724 0 1 EJAF C[C@H](CC[C@]1(C)C2=CCC[C@@](C)(C(=O)O)[C@H]2CC[C@H]1C)CC(=O)O 85828543 RGUIVLSKJWVPDX-QRYOMUJSSA-N 336.472 4.741 0 1 EJAF in-man O=C1NC(=O)/C(=C/c2ccc(OCCCC3CCCCC3)cc2)S1 115793853 ZLZZCKBJFWVJNI-LGMDPLHJSA-N 345.464 4.750 0 1 EJAF O/N=c1\cc(-c2cc3ccccc3cn2)oc2ccc(C3CC3)cc12 117365782 KFGYBFXWZMUZNI-PTGBLXJZSA-N 328.371 4.815 0 1 EJAF CCCCCCOC[C@@H]1[C@H](CCCCCCC(=O)O)[C@H]2CC[C@H]1O2 137518213 ISYHYONVOYIEAJ-WJFTUGDTSA-N 340.504 4.802 0 1 EJAF c1coc(-c2nc(Cc3nc4ccc5c(c4[nH]3)CCCC5)cs2)c1 587017676 PCDIEQYVPSOKKU-UHFFFAOYSA-N 335.432 4.749 0 1 EJAF Cc1cnc(Cl)c2[nH]c(-c3cnc(Cc4ccccc4)s3)nc12 587022247 WXTQBWLXRHVVST-UHFFFAOYSA-N 340.839 4.634 0 1 EJAF Cc1cc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2cc1Cl 587077049 RDEMVJSLCPXZOM-MRXNPFEDSA-N 346.217 4.795 0 1 EJAF Cc1cc(Br)c2[nH]c([C@](F)(Cl)C(F)(F)F)nc2c1 587089437 DBUBNSIYUJRLRW-SECBINFHSA-N 345.521 4.557 0 1 EJAF CC(C)(C)c1cccc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c12 587125430 FBTGFZPLMNVURP-UHFFFAOYSA-N 340.389 4.801 0 1 EJAF Cc1c(F)ccc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c12 587134764 OHHJFUMHIMXUNQ-DJWKRKHSSA-N 342.242 4.876 0 1 EJAF Oc1ccc(Nc2cccc(-c3nc4cncc(Cl)c4[nH]3)c2)cc1 587242890 XDKLINZNGZZGKG-UHFFFAOYSA-N 336.782 4.728 0 1 EJAF Cc1nc(Nc2cccnc2)sc1-c1cc2c3c(cccc3n1)CC2 587359890 JONCBKFHUONTGO-UHFFFAOYSA-N 344.443 4.904 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C(F)(F)F)c(C)c1)O2 587381140 GQLKWUYFJHWHQQ-MRXNPFEDSA-N 335.325 4.611 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1cccc(-c4ccc(C)o4)c1)[C@@H](C2)C3=O 587456689 XRNFGFZGVVCWFK-HTAPYJJXSA-N 346.382 4.752 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1c(C)ccc3ncccc13)CC2=O 587490111 OPDNFFLWZCCUAD-FQEVSTJZSA-N 347.414 4.908 0 1 EJAF Cc1ccn2c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(C)nc2c1 587514147 GUXFXZGXCXTZCH-IBGZPJMESA-N 346.430 4.536 0 1 EJAF CCc1oc2ccccc2c1C(=O)c1cccc(O)c1Br 1857557968 MFGJSKYTVQTAJN-UHFFFAOYSA-N 345.192 4.694 0 1 EJAF CN[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]24C=N[C@H](C)[C@@H]2CC[C@@H]34)C1 2356542946 CHMBCKMSXBNZSX-KSOKIZOSSA-N 326.528 4.606 0 1 EJAF O=[N+]1C=C(c2ccc(Oc3ccccc3)cc2)N(O)[C@H]2CCCC[C@@H]21 4196085 SYKHCFJZIVVBHU-OALUTQOASA-N 337.399 4.572 0 3 EJAF CCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1cc[nH]n1 13472103 AKXLTYDIXNKZGI-UHFFFAOYSA-N 326.423 4.583 0 1 EJAF CC(C)c1cccc(C(C)C)c1OC(=O)CC(=O)Nc1ccccc1 27768967 IDUZTNVUIAOGCZ-UHFFFAOYSA-N 339.435 4.868 0 1 EJAF Cc1ccc(NC(=S)O[C@H](C)COc2ccccc2)cc1Cl 40895751 JDVZMRHTMCBTAT-CYBMUJFWSA-N 335.856 4.829 0 1 EJAF Cc1[nH]c(C)c(-c2ccc(/C=C/c3ccccn3)cc2)c(=O)c1Cl 45322500 GUXDIBLOOVIKPZ-DHZHZOJOSA-N 336.822 4.878 0 1 EJAF Cc1cccc(Nc2nc(-c3ccnc(-c4cnn(C)c4)c3)cs2)c1 72114479 ZUXWGYQJHBTXEJ-UHFFFAOYSA-N 347.447 4.658 0 1 EJAF Cc1cccc(-c2nc(N3CCC(C)CC3)ncc2-c2ncc(C)o2)c1 82173478 UFMRTQHZVJVZIV-UHFFFAOYSA-N 348.450 4.652 0 1 EJAF CC[C@H](C)Cn1c(C2CCCCC2)nc2c(NCC(C)C)ncnc21 82177996 RUVXKFQETBCLLV-HNNXBMFYSA-N 343.519 4.988 0 1 EJAF CCOP(=O)(OCC)[C@@H]1C[C@H](c2cccc3ccccc23)ON1C 95590310 FSYBTSHBCOMMHA-QZTJIDSGSA-N 349.367 4.740 0 1 EJAF Cc1ccc(C)c2[nH]c(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc12 587120607 QNJIFXKOTUFYTC-UHFFFAOYSA-N 348.250 4.607 0 1 EJAF Cc1cc(C)c2[nH]c(-c3cc(OC(C)(C)C)c(F)cc3N)nc2c1 587136786 VVHDLJUNHXPNGA-UHFFFAOYSA-N 327.403 4.745 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@H](OCC(C)C)C1(C)C 587480941 OXVXKJNAXSGRRF-RXVVDRJESA-N 346.467 4.520 0 1 EJAF CCOC(=O)c1c(-c2ccc(Cl)cc2F)[nH]c2cc(F)ccc12 587634658 OELVRKIFEMRTHO-UHFFFAOYSA-N 335.737 4.943 0 1 EJAF C[C@H]1CCCC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587823772 RMIWVROLOYOBKR-USBNGQNGSA-N 326.253 4.528 0 1 EJAF CCc1ccc([C@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)s1 962701700 LMJDIFSZMAWDAA-BFUOFWGJSA-N 347.524 4.903 0 1 EJAF Fc1ccc(-c2[nH]ncc2C=C2c3cccnc3-c3ncccc32)cc1 1857559496 ALCBZGMYYBEPGN-UHFFFAOYSA-N 340.361 4.575 0 1 EJAF CCC[C@H](C)n1c(CC)nc2c(-c3cnc(OC)cc3C)ccnc21 13487189 IMVZBWHKLFHFDD-AWEZNQCLSA-N 338.455 4.734 0 1 EJAF CC(=O)Oc1cc(C)c(OC(C)=O)c2c1CC=C(CCC=C(C)C)C2 29547170 NVDFYSQCYQURRS-UHFFFAOYSA-N 342.435 4.617 0 1 EJAF CC(C)c1ccccc1Nc1nc2cc(C(N)=O)ccc2n1C(C)C 82191551 ODNLIACFYHXAKO-UHFFFAOYSA-N 336.439 4.583 0 1 EJAF C[C@@H](C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1 95601756 HEVUROULBIHFRC-CQSZACIVSA-N 343.386 4.632 0 1 EJAF COC(=O)[C@@H]1[C@H]2CC[C@H](C[C@H]1c1ccc(Cl)c(Cl)c1)S2 101084699 IOQGJGXQSJIUOX-QOBDMFJFSA-N 331.264 4.534 0 1 EJAF CC[C@]1(C)C[C@@H](c2ccc(F)c(Cl)c2)Nc2ccc(C(=O)O)nc21 112987421 UPSNJJJTMDEWKH-MAUKXSAKSA-N 348.805 4.797 0 1 EJAF O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(-c2ccoc2)c1 113796495 DZQSLFYXCUTPIJ-UHFFFAOYSA-N 341.750 4.551 0 1 EJAF FC(F)(F)c1ccc2c(c1)nc1n2CCOc2ccc(Cl)cc2-1 299868469 RKZMPYCEKJFENW-UHFFFAOYSA-N 338.716 4.768 0 1 EJAF c1cc[n+](CCCCCCn2ccc3c4ccccc4nc-3c2)cc1 377819870 ITGJRHQRAUMBLB-UHFFFAOYSA-N 330.455 4.689 0 1 EJAF COc1ccc2c([C@H]3CCc4ccc(Cl)cc43)nccc2c1OC 474609628 RORWDTCBTBGWNA-HNNXBMFYSA-N 339.822 4.984 0 1 EJAF CC(=O)c1ccc2nc(CCCCCCCCCCCO)[nH]c2c1 586894861 WRZKHHZPYFBPFI-UHFFFAOYSA-N 330.472 4.811 0 1 EJAF CC(C)c1cc(-c2nc3c(Cl)ncnc3[nH]2)c(O)c(C(C)C)c1 586895985 FBJQRNCRLXQCFC-UHFFFAOYSA-N 330.819 4.626 0 1 EJAF Cc1nc(C2CC2)sc1-c1nc2ccc(OC(F)(F)F)cc2[nH]1 587013050 WJSFBKKFMQBWQS-UHFFFAOYSA-N 339.342 4.771 0 1 EJAF CC(=O)c1ccc2[nH]c(-c3ccc(-c4nccs4)s3)nc2c1 587023339 JBMQOAHMCBQIGR-UHFFFAOYSA-N 325.418 4.618 0 1 EJAF Nc1ccc2c(c1)CCc1c-2nc2cccc3c2c1-c1ccccc1C3=O 587103971 CQJRSVFUXUQBQL-UHFFFAOYSA-N 348.405 4.794 0 1 EJAF O=C1Cc2nc3cccc4c3c(c2[C@@H](c2cccc(Cl)c2)C1)CC4 587209779 XGLBRGKBBYTYAK-QGZVFWFLSA-N 333.818 4.634 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc3c4c(cccc14)CC3)O2 587406577 SNXFQVHVAVKVOG-HSZRJFAPSA-N 343.426 4.710 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cc3ccccc3o1)(C1CC1)O2 587412354 NOTSWUPGYPZCKA-OAQYLSRUSA-N 333.387 4.594 0 1 EJAF Nc1ccc(Cl)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587503569 VFWPUPBPAVAAHD-SFHVURJKSA-N 327.811 4.508 0 1 EJAF CC[C@@]1(c2ccc(N(C)C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587511182 JFDMANPDFOHFFY-QHCPKHFHSA-N 349.474 4.902 0 1 EJAF CC[C@@]1([C@@H]2CCOC(C)(C)C2)CC(=O)c2ccc3c(c2O1)CCCC3 587536686 VUDDIZWLXFRGSR-ZHRRBRCNSA-N 342.479 4.885 0 1 EJAF CC1([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CCCCC1 587602680 KXXXPAWDDFJNGO-FXAWDEMLSA-N 338.403 4.693 0 1 EJAF C[C@H]1CCCC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587823771 RMIWVROLOYOBKR-LYOVBCGYSA-N 326.253 4.528 0 1 EJAF COc1ccc(CCCc2nc3cc(Cl)c(F)cc3[nH]2)c(OC)c1 587928540 JCOIBERMXLMDHC-UHFFFAOYSA-N 348.805 4.548 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(C=C(C)OC(C(F)(F)F)=C2)N1 962963577 ZKBMXQMYSMCWKX-SGTLLEGYSA-N 348.368 4.668 0 1 EJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@]21CCC[C@@H](c2cccnc2)C1 963112598 PZYMHPQWGCDAAC-QGCDCVKKSA-N 336.454 4.794 0 1 EJAF COc1ccccc1C(=O)c1sccc1-c1ccnc(Cl)c1 1857648089 RWKLUHAAAMTHPG-UHFFFAOYSA-N 329.808 4.703 0 1 EJAF c1ccc2cc(-c3cncc4ccc(O[C@H]5CCNC5)cc34)ccc2c1 1911578930 AUPQHKSJXRTZNA-NRFANRHFSA-N 340.426 4.796 0 1 EJAF CC1=Nc2cc(C(=O)NC3CCCC3)ccc2Sc2ccccc21 4929273 BIELNHTZNDNRPW-UHFFFAOYSA-N 336.460 4.964 0 1 EJAF Clc1ccc(OCCc2ccccc2)c(CCN2CCCC2)c1 13795771 GAQYIAUCJFSION-UHFFFAOYSA-N 329.871 4.600 0 1 EJAF CN(C)C1CCC2(CC1)O[C@@H](c1ccc(F)cc1)c1ccccc12 27708391 KUOVTWGERDLEKI-SGDIKTSBSA-N 325.427 4.645 0 1 EJAF COc1ccc(-c2cc(-c3cccc4ccccc34)nc(N)n2)cc1 28707219 WAPFHJPTNNNFDH-UHFFFAOYSA-N 327.387 4.555 0 1 EJAF CCC[C@@H](C)Oc1cc(/C=C/C(=O)O)cc(O[C@H](C)CCC)c1O 29039152 HJLXPUJEADPWFQ-NPUYYSGSSA-N 336.428 4.625 0 1 EJAF CC(=O)O[C@@H]1C[C@@]23CC[C@@H]4c5ccoc5CC[C@@]4(C)[C@@H]2CC[C@@H]1C3 29207264 OOSNQRWJSKYKEL-CJCZRZKPSA-N 328.452 4.848 0 1 EJAF CN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)CC(C)(C)C 35190717 AFUQCRMMHHGYGG-UHFFFAOYSA-N 347.890 4.585 0 1 EJAF c1ccc2sc(Oc3ccc(OCCN4CCCC4)cc3)nc2c1 40934333 MJLBZFXLDHOOMN-UHFFFAOYSA-N 340.448 4.563 0 1 EJAF Cc1ccc(N(Cc2ccccc2)c2ccccc2CN(C)C)c(N)c1 53160186 MFCNYVIQGJNQQJ-UHFFFAOYSA-N 345.490 4.977 0 1 EJAF O[C@@H](CCN1CC=C(Cc2ccccc2)CC1)c1ccc(Cl)cc1 84652240 GCQYUVJKJNRUBX-NRFANRHFSA-N 341.882 4.638 0 1 EJAF Cc1ccc([C@@H]2N(C)c3ccccc3C(=O)N2c2ccccc2)s1 95583898 AGFMSNMIBZJSFZ-LJQANCHMSA-N 334.444 4.852 0 1 EJAF Cc1cccc(C)c1NC(=O)C[C@H](C)NCc1cccc2ccccc12 169308670 CAKAVJZCCHGNBP-SFHVURJKSA-N 346.474 4.964 0 1 EJAF Cc1ccc([C@@H]2C[C@H]3Cc4cc(OC(F)(F)F)ccc4N2O3)s1 299832827 WKDLXUQFVAYXPR-OCCSQVGLSA-N 341.354 4.763 0 1 EJAF Cc1nc2ccc(O)c3c2c(c1CC(F)(F)F)-c1ccccc1C3=O 586985388 COJYYNYCDFYZQT-UHFFFAOYSA-N 343.304 4.565 0 1 EJAF Cc1nn(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)c(C)c1Cl 587064559 CYZBGJQLOMFETR-UHFFFAOYSA-N 340.789 4.825 0 1 EJAF O=C1c2ccccc2-c2cc(-c3c[nH]c4cccnc34)nc3cccc1c23 587107156 PVYDCNLZKDTHEB-UHFFFAOYSA-N 347.377 4.990 0 1 EJAF CCc1ccc2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c2c1 587120367 GDJZMJIFQMRZGB-UHFFFAOYSA-N 330.313 4.687 0 1 EJAF Fc1cccc(C2(F)CC(c3nc4cnc5ccccc5c4[nH]3)C2)c1 587131264 BBKVZXXCXKHIOW-UHFFFAOYSA-N 335.357 4.993 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(c1ccc(CC(C)C)cc1)[C@@H](C2)C3=O 587445245 JBMHOWLBVRQLFI-PGRDOPGGSA-N 336.431 4.557 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C[C@H]1CC 587477368 BXXQWEHZWCGBAY-QRQCRPRQSA-N 336.431 4.788 0 1 EJAF CCOc1cccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587520853 BNTNJJYQDJSLBC-JOCHJYFZSA-N 336.431 4.845 0 1 EJAF Cc1cc(Cl)cc2c(C(=O)C(F)(F)F)c(-c3ccncc3)[nH]c12 587624968 XMNAFQPVCNFHCD-UHFFFAOYSA-N 338.716 4.937 0 1 EJAF CCC(C)=CC(=O)O[C@@H]1CC[C@](C)(O)[C@H]2CC(C(C)C)=CC[C@@]21C 2356465252 LMHRWOCMLHBWKW-YHELAOLJSA-N 334.500 4.798 0 1 EJAF COc1ccccc1-c1noc2ncnc(Nc3cccc(C)c3C)c12 15934714 ATQNFIDEQPZKMM-UHFFFAOYSA-N 346.390 4.654 0 3 EJAF O=c1oc(Nc2c(Cl)cccc2Cl)nc2cc(Cl)ccc12 6622 RXVZCTVLXXWEJF-UHFFFAOYSA-N 341.581 4.892 0 1 EJAF Oc1nnc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)s1 13828121 GFKXFPHARZDPGI-UHFFFAOYSA-N 337.326 4.673 0 1 EJAF Cc1cc2c(cc1C)[C@H]1OCCC[C@H]1[C@@H](c1ccc(C(=O)O)cc1)N2 13979837 KYQFDRSFNXFVOX-DBVUQKKJSA-N 337.419 4.636 0 1 EJAF CCN1CCC[C@@H]1CNc1cc(-c2ccc(F)cc2)nc2ccccc12 28247662 XYIYFSCCQRUNBF-GOSISDBHSA-N 349.453 4.937 0 1 EJAF Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccccc2)n1 35839500 YHVWXXWLRGWNEE-UHFFFAOYSA-N 325.415 4.848 0 1 EJAF CCCCCCC(=O)Oc1c(OC)cc2ccnc3ccn(C)c1c23 38985874 QPCFGRZJQYDOHZ-UHFFFAOYSA-N 340.423 4.611 0 1 EJAF CO[C@H]1O[C@@H]2C[C@@]3(C)C(C)=CCC[C@@H]3[C@@]1(CCc1ccoc1)[C@@H]2C 40949261 MJUKJRODFNJMPC-PTDVTHDLSA-N 330.468 4.972 0 1 EJAF O=c1c2ccccc2n(CCCCOc2ccccc2)c2occc12 42967086 WYESUWPLPOVMCI-UHFFFAOYSA-N 333.387 4.607 0 1 EJAF CCCCC(CCCC)N1N=C(c2ccc(Cl)cc2)OCC1=O 45495719 IJJBMYINDCPRKS-UHFFFAOYSA-N 336.863 4.609 0 1 EJAF CCCCCc1ccc(C(=O)Nc2ccc(-c3cnc(N)[nH]3)cc2)cc1 49089759 ZKFIYFPWWXESHP-UHFFFAOYSA-N 348.450 4.644 0 1 EJAF O=N[C@H]1CCCc2c1c1cccc(C(=O)O)c1n2Cc1ccccc1 169720517 PVXZMFUFQIVGLL-INIZCTEOSA-N 334.375 4.532 0 1 EJAF Oc1cccc(CCCCc2nc3ccc(C(F)(F)F)cc3[nH]2)c1 586896104 KDTNJVAATRXSER-UHFFFAOYSA-N 334.341 4.853 0 1 EJAF CCOC(=O)c1ccc2[nH]c(-c3cc4c(s3)CC[C@H](C)C4)nc2c1 587033742 LIABWSZYEDSHLX-NSHDSACASA-N 340.448 4.593 0 1 EJAF C[C@H](Oc1ccc(F)cc1)c1nc2cc(Cl)nc(Cl)c2[nH]1 587168266 DNSIVCMDEUHPRN-ZETCQYMHSA-N 326.158 4.544 0 1 EJAF CCOC(=O)[C@H](Cc1ccccc1C)c1cc2c3c(cccc3n1)CC2 587211433 GEFTZANCQLGNTQ-LJQANCHMSA-N 345.442 4.531 0 1 EJAF Oc1ccc(Nc2cccc(-c3nc4cc(F)cc(F)c4[nH]3)c2)cc1 587242234 KFYGJZIREAFPRY-UHFFFAOYSA-N 337.329 4.957 0 1 EJAF Cc1ccnc2[nH]c(-c3cc4ccccc4cc3NC(=O)C(C)C)nc12 587247152 IGLNGGYZPUYWDG-UHFFFAOYSA-N 344.418 4.681 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc3cc(F)ccc3[nH]1)CC2=O 587472867 WHCAMOFUKUWBRK-IBGZPJMESA-N 339.366 4.672 0 1 EJAF Cc1[nH]c2ccc(O)cc2c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587528408 YZQCJTDGEGTVHU-HXUWFJFHSA-N 347.414 4.767 0 1 EJAF O=C1C[C@H](c2nc3c(s2)CCCC3)Oc2c1ccc1c2CCCC1 587536616 XOBVDZXBYBPJQJ-QGZVFWFLSA-N 339.460 4.607 0 1 EJAF CC[C@@]1([C@H]2CCOC(C)(C)C2)CC(=O)c2ccc3c(c2O1)CCCC3 587536683 VUDDIZWLXFRGSR-AOMKIAJQSA-N 342.479 4.885 0 1 EJAF Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)Nc1ccc(N(C)C)cc1 587630303 ISMVEDICRJDGID-UHFFFAOYSA-N 345.805 4.587 0 1 EJAF Cc1ccc(C)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587820446 PKDCKNILVPXXHL-KPZWWZAWSA-N 348.259 4.829 0 1 EJAF COc1cccc(C(=O)c2ccc(-c3nc4c(F)cccc4[nH]3)cc2)c1 587930377 ANSIXBASWAWUND-UHFFFAOYSA-N 346.361 4.609 0 1 EJAF Cc1cnc2[nH]cc([C@H]3NCCc4cc(-c5ccccc5)ccc43)c2c1 962663957 FIKYVYVREKAFIM-QFIPXVFZSA-N 339.442 4.773 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)C1=CC=C2n1ccnc1 1772592655 MIUFMUAGEMXMTN-XWCXQPFMSA-N 336.479 4.578 0 1 EJAF Cc1cccc(-c2cc(F)cc([C@@H](CC(=O)O)c3ncco3)c2)c1F 1772615348 RECAYYSUVMAMQG-MRXNPFEDSA-N 343.329 4.535 0 1 EJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@H](C(C)C)[C@@]1(C)CCC(=O)O 2356678092 RTFZSQZXZDXAHA-MBOZVWFJSA-N 336.472 4.907 0 1 EJAF O[C@H](c1ccc(-c2ccccc2)cc1)c1nc(-c2ccc(F)cc2)c[nH]1 61908968 JMGJPLYRBPWMMA-OAQYLSRUSA-N 344.389 4.965 0 3 EJAF CN(C)C[C@@H]1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2O1 13611462 RHPCETHLGGFAQB-OHNRDTAOSA-N 329.827 4.621 0 1 EJAF CO[C@@H](CC[C@H](C)C/C=C/C(C)=C/C(=O)OC(C)C)C(C)(C)OC 29254025 NVJJVVJFVDCEDS-NBNANEFWSA-N 340.504 4.687 0 1 EJAF O[C@]1(c2ccccc2)CCN2C[C@@H](c3ccccc3Cl)CC[C@@H]2C1 29463570 LULLXQPYPWXPQC-YRISNDGFSA-N 341.882 4.570 0 1 EJAF O=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1CSc1ccccc1 40527388 YCXQNGMXTLSCRF-YVUOLYODSA-N 346.492 4.774 0 1 EJAF O=C(c1ccc(Oc2ccccc2)cc1)c1cc2ccc(O)cc2[nH]1 66074242 QDCPDRZFCZFGTF-UHFFFAOYSA-N 329.355 4.897 0 1 EJAF CCCCCCc1c(C(=O)C[C@H](C)CC(=O)O)c2ccccc2n1C 103270874 OSMLYVRRHMJPHC-HNNXBMFYSA-N 343.467 4.985 0 1 EJAF C/C=C1\C([C@@]2(C)CCCC(C)(C)C2)=CC[C@H]2C(=O)O[C@H](OC(C)=O)[C@@H]12 139279258 YXPFTOMEKAXZPB-XLYUARLJSA-N 346.467 4.548 0 1 EJAF CSCC(C)(C)c1nc2cc(Br)cc(Cl)c2[nH]1 586969372 QTXWSJYONWBOJJ-UHFFFAOYSA-N 333.682 4.619 0 1 EJAF Cc1ccc(-c2nc(-c3nc4ccc(CCO)cc4[nH]3)c(C)s2)cc1 587012944 OZAOSKLUKMAWNJ-UHFFFAOYSA-N 349.459 4.505 0 1 EJAF COc1cncc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c12 587048659 JCDXNRZDPMDDSW-RKDXNWHRSA-N 334.206 4.544 0 1 EJAF CC(C)(C)C(=O)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587106153 GAEQPXQDGQFDAZ-UHFFFAOYSA-N 329.399 4.604 0 1 EJAF CCCOc1ccc(Cl)cc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587376054 CDZWJOGTQLFLLW-SFHVURJKSA-N 345.826 4.726 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CCc1ccc(Cl)s1)O2 587410083 KTHQVGMRIMMUSJ-KRWDZBQOSA-N 335.856 4.649 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CC)(c1ccc(O)cc1C)CC2=O 587492756 YKLKYGCGXDSTMC-NRFANRHFSA-N 340.419 4.629 0 1 EJAF COc1c(F)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1F 587504276 IRYWZTCVMVUDPI-GOSISDBHSA-N 344.357 4.559 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](CC2CCCC2)N1 587817894 FHFQEDALFGJDOA-IINYFYTJSA-N 326.253 4.744 0 1 EJAF CCc1cccc(F)c1[C@H]1c2cccc(Br)c2CCN1C 963279843 JTAKFMYRDCWUSR-GOSISDBHSA-N 348.259 4.728 0 1 EJAF Cc1cc(-c2ccc(-c3cccc4ccccc34)cc2)n(O)c(=O)c1 1772629831 OWHRRQHNSUCSEA-UHFFFAOYSA-N 327.383 4.881 0 1 EJAF O=C(Nc1ccc2sc(-c3cccc(F)c3)nc2c1)N1CCCC1 1772648631 HTHHRDGHLCTHEU-UHFFFAOYSA-N 341.411 4.730 0 1 EJAF Cc1nc2ccccc2c(-c2ccoc2)c1[C@H](OC(C)(C)C)C(=O)O 1857772987 AMSIBKDFJRDLQP-SFHVURJKSA-N 339.391 4.744 0 1 EJAF C[C@@H]1CCCC[C@@H]1N(C(=O)c1cc(C2CC2)on1)C1CCCCC1 73354756 YSOYNKDERAPHBG-KDOFPFPSSA-N 330.472 4.906 0 3 EJAF CCCCCC[C@@H]1CC(=O)[C@@H]2CCCC[C@]23CC[C@@H](CCl)N13 3593239 XOWGCGQWYJZFAT-DFEOGRTESA-N 325.924 4.930 0 1 EJAF biogenic CC[C@H](C)CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 26576197 NGWLAAKREHBOAU-AWEZNQCLSA-N 340.854 4.570 0 1 EJAF N=C(N)c1ccc2cc(-c3ccc(Oc4ccccc4)cc3)[nH]c2c1 29330593 UGBBYCQEWINEBH-UHFFFAOYSA-N 327.387 4.911 0 1 EJAF COc1ccc(C(=O)COC2c3ccccc3Cc3ccccc32)cc1 40873627 DSUAQFPPNDNFAH-UHFFFAOYSA-N 344.410 4.588 0 1 EJAF COc1ccc([C@@](C)(O)/C=C/[C@H]2C(C)=CCCC2(C)C)cc1OC 49053997 JIVCFKZITIYAMD-SDAYFGEQSA-N 330.468 4.850 0 1 EJAF Fc1ccc2nc(-c3cccc(-c4cn5ccc(F)cc5n4)c3)[nH]c2c1 73170228 HWDKGVNMSGILAJ-UHFFFAOYSA-N 346.340 4.823 0 1 EJAF CCN(CC)c1cccc(OCc2cc(=O)oc3cc(C)ccc23)c1 103201537 RAACLKNGQVIFJW-UHFFFAOYSA-N 337.419 4.527 0 1 EJAF Cc1ccc(NC(=O)c2ccccc2NC(=O)C2CCCCC2)cc1 199852314 RQHMBOSMNJPRFL-UHFFFAOYSA-N 336.435 4.766 0 1 EJAF COc1cc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c2cc1OC 587073823 LUZWYKFZIXHGFC-UHFFFAOYSA-N 342.826 4.704 0 1 EJAF Cc1ccc2c3c(c4c(nc13)C[C@H](C1CC1)C4)-c1ccccc1C2=O 587100048 DXRDSXYVELHHBF-CQSZACIVSA-N 325.411 4.879 0 1 EJAF Cc1ccc2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)[nH]c2n1 587112629 PFNIBUVNOODKQW-UHFFFAOYSA-N 328.297 4.500 0 1 EJAF Cc1ccc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc2c1C 587232159 LZFGKIYPCQXPHH-UHFFFAOYSA-N 331.419 4.730 0 1 EJAF CC1=CC[C@@]2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587353832 PEIVZVHGUVLJTE-FPOVZHCZSA-N 338.378 4.759 0 1 EJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)COCC3)c1 587365302 FTQSHKCQEPRMER-UHFFFAOYSA-N 331.371 4.729 0 1 EJAF Cc1cc(CC[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(C)n1 587518693 NMEXBHZMGTXKAY-GOSISDBHSA-N 335.447 4.544 0 1 EJAF Cc1nc2cccc([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c2o1 587528004 WCDHHEDOUYQNIZ-JOCHJYFZSA-N 347.414 4.896 0 1 EJAF CC1(C)CC2(CC(=O)c3ccc4c(c3O2)CCCC4)CC(C)(C)O1 587536481 UMFMMKTWOKEYHW-UHFFFAOYSA-N 328.452 4.637 0 1 EJAF C[C@H]1C[C@@H](C)C[C@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587816792 DGTXMUMUSQCZCS-UZTWBRENSA-N 340.280 4.774 0 1 EJAF COc1ccc(CC[C@@]2(C)c3c(F)cccc3C[C@H]3CCCN32)cc1 963099442 HGDGGEHAHVPZCH-GCJKJVERSA-N 339.454 4.703 0 1 EJAF Oc1ccc(-c2oc3cc(O)ccc3c2-c2ccc(O)cc2O)cc1 1772594152 LBQLMLHXUNKAST-UHFFFAOYSA-N 334.327 4.589 0 1 EJAF C[C@@H]1C[C@H](C(=O)Nc2nc3c(F)cc(F)cc3s2)CC(C)(C)C1 1857654190 JQCVAVSAPPEKPH-ZJUUUORDSA-N 338.423 4.975 0 1 EJAF C[C@]1(O)CC[C@H](C2=CCC[C@@H]3CCCC[C@H]23)C[C@@H]2[C@H]1CC[C@]2(C)O 2356545505 LABNOKXCPAJZGI-YIAFZXSMSA-N 332.528 4.841 0 1 EJAF COC(=O)C[C@H](C)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(CO)=CCC[C@@H]21 2356634740 KSEUGVMTHDTTFW-BQLRMLCTSA-N 336.516 4.737 0 1 EJAF CC(C)[C@H](N)c1csc(NC(=O)Nc2ccccc2C(C)(C)C)n1 61926768 KOYCNAVLCJMBIH-HNNXBMFYSA-N 346.500 4.740 0 3 EJAF COc1cc(/C=C/C=C/c2nc3cc(Cl)ccc3o2)ccc1O 27213387 XKTXQALPDVXTSX-ZUVMSYQZSA-N 327.767 4.922 0 1 EJAF C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3/C(=C/C[C@H]3CCC(C)(C)N3C)[C@@H]12 34802103 WUPKEZLEBLCZJB-CDNILLTHSA-N 345.527 4.564 0 1 EJAF CSc1ccc(CNc2nc(SC)nc3ccccc23)cc1 82154794 BQUVLNOKVMJTLV-UHFFFAOYSA-N 327.478 4.686 0 1 EJAF O=C1NC(=O)/C(=C\c2ccc(C3CCCCC3)cc2)C2=C1CCCC2 103298180 HOIJCRGEDVQJSN-ZHZULCJRSA-N 335.447 4.645 0 1 EJAF O=C1C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1Cc1ccccc1 248074631 ZHMWAECVOGMYGO-WMTXJRDZSA-N 341.454 4.890 0 1 EJAF c1ccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1 299833817 WZHBBBJODHDMJN-UHFFFAOYSA-N 337.386 4.917 0 1 EJAF CCc1cc(OCc2nc3ccc(C(C)=O)cc3[nH]2)ccc1Cl 587052456 AVQKPZDLMYUOGZ-UHFFFAOYSA-N 328.799 4.560 0 1 EJAF CC(C)(C)c1ccc2nc([C@H]3C[C@H]3c3cccc(F)c3F)[nH]c2n1 587149733 AMGYYXAQVWOEEZ-RYUDHWBXSA-N 327.378 4.805 0 1 EJAF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2cc(Cl)nc(Cl)c2[nH]1 587150239 LPRDYEYJHHCLKS-ZCFIWIBFSA-N 344.148 4.683 0 1 EJAF COc1cccc(-c2c(C3COC3)cnc3c2oc2ccccc23)c1 587367122 SZCFYBWUQUVGDY-UHFFFAOYSA-N 331.371 4.770 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(F)c3ccoc13)CC2=O 587472068 PPCXIYOVOLMLCQ-GOSISDBHSA-N 340.350 4.937 0 1 EJAF O=C1C[C@H](c2c(F)cc(F)cc2F)Oc2c1ccc1c2CCCC1 587509880 XTZOSIMDRFUVLX-QGZVFWFLSA-N 332.321 4.689 0 1 EJAF CN(C)c1cccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587513359 RVTHTAGDBXWBJU-QFIPXVFZSA-N 335.447 4.512 0 1 EJAF Cc1nn(C(C)C)c(C)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587515326 KNBXEJGLQZXQSP-LJQANCHMSA-N 338.451 4.666 0 1 EJAF CCC(CC)(CC)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603229 OEHNMVKNLSWCMJ-FXAWDEMLSA-N 340.419 4.939 0 1 EJAF CCOC(=O)c1[nH]c2ccc([C@H](C)CC)cc2c1CC(F)(F)F 587639772 CKLVJAZEWJCHRQ-SNVBAGLBSA-N 327.346 4.963 0 1 EJAF C=C=C[C@@]1(C(C)(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587814840 WCKUANLYZOCINI-APPDUMDISA-N 338.264 4.705 0 1 EJAF CC(C)=C/C=C/[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587816183 VBNKGNWGXCEDFT-HPWVSACSSA-N 338.264 4.860 0 1 EJAF Cc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587821942 YXFPZIHBEGKHDT-GTNSWQLSSA-N 334.232 4.520 0 1 EJAF C[C@H]1CC(C)(C)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587823817 RSFWABFRHYRQIE-RVPKQNPDSA-N 340.280 4.774 0 1 EJAF COc1ccc(/C=C/Cc2nc3ccc(Cl)c(C)c3[nH]2)c(OC)c1 587928998 JBRBEYVSBUYISU-SNAWJCMRSA-N 342.826 4.798 0 1 EJAF Cc1ccc(C)n1Cc1nc2ccccc2n1Cc1cccc(F)c1 587946854 ZHFZJGCHUQTNKO-UHFFFAOYSA-N 333.410 4.690 0 1 EJAF CC[C@@H](C)c1nc2cc(Br)c(Br)cc2[nH]1 587955397 IPKOUAMCCUWIDR-ZCFIWIBFSA-N 332.039 4.601 0 1 EJAF COc1cc(-c2cnc(N)c(-c3ccc(F)c(Cl)c3)c2)ccc1O 1857619770 GEVROYHECWHPOF-UHFFFAOYSA-N 344.773 4.505 0 1 EJAF O[C@](c1ccc(Cl)cc1)(c1cccnc1)c1ccccc1Cl 27431500 AKDCDVNDPAZRSM-GOSISDBHSA-N 330.214 4.673 0 1 EJAF Nc1ccc(-c2ccc3c(c2)[C@](O)(C(F)(F)F)c2ccccc2-3)cc1 144743243 ZJRVDJVQQCKCCL-IBGZPJMESA-N 341.332 4.714 0 1 EJAF COc1cc2[nH]c3c4c(c(C)c(O)c3c2cc1OC)OC(C)(C)C=C4 238767707 DLPIALAHHAYSHD-UHFFFAOYSA-N 339.391 4.537 0 1 EJAF CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 253749890 HVIVDPYRAVUDEJ-JQNMSPTPSA-N 328.496 4.970 0 1 EJAF Fc1cnc(Cl)c2[nH]c(-c3coc(-c4ccccc4Cl)n3)nc12 587061228 RPWQZLGIMBYXQP-UHFFFAOYSA-N 349.152 4.726 0 1 EJAF Cc1cc(Cl)ccc1O[C@H](C)c1nc2cc(C(=O)O)c(F)cc2[nH]1 587068080 YDWIRADEDYBFTF-SECBINFHSA-N 348.761 4.502 0 1 EJAF Fc1cnc2[nH]c(/C=C\c3ccc(SC(F)(F)F)cc3)nc2c1 587124702 LFGPOLKMMZZODF-UTCJRWHESA-N 339.317 4.879 0 1 EJAF Nc1ccc(/C=C/c2nc3cc(Cl)cc(Br)c3[nH]2)cc1 587251430 GUYWFNVCQZHNHW-ZZXKWVIFSA-N 348.631 4.731 0 1 EJAF N[C@@H](Cc1nc2cnc3ccccc3c2[nH]1)c1cccc2ccccc12 587258202 AEPAOWMFKBXUAP-SFHVURJKSA-N 338.414 4.507 0 1 EJAF CCn1nc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587515698 OQBCHDFXJDCCFW-HXUWFJFHSA-N 346.430 4.642 0 1 EJAF Fc1cccc2c1[C@@H](c1ccc3cccc(F)c3n1)N1CCC[C@H]1C2 963101521 CWQXIRHSDJDEHT-YCRPNKLZSA-N 336.385 4.623 0 1 EJAF Cc1ccc(Nc2nc(-c3cc(-c4nccs4)no3)cs2)cc1 1772620171 GDDOZUCNSCQDLR-UHFFFAOYSA-N 340.433 4.974 0 1 EJAF CC[C@H](C)CC(=O)O[C@@H]1CC[C@@H]2C(=O)c3occ(C)c3C[C@]2(C)[C@@H]1C 2356662475 RQNLXNVAPCIJPG-BFNSABJLSA-N 346.467 4.727 0 1 EJAF N=C(N)c1ccc2oc(-c3cccc(-c4ccccc4)c3O)cc2c1 12354869 PUICDTWHASVUFT-UHFFFAOYSA-N 328.371 4.756 0 1 EJAF CCCN(CCC)[C@@H]1CCc2cccc(C(=O)c3ccccc3)c2C1 13732332 GAWSEPLTZHMFKG-HXUWFJFHSA-N 335.491 4.897 0 1 EJAF CC(C)[C@@H]1SC(Nc2ccc(Oc3ccccc3)cc2)=NC1=O 28826734 AOERORFATRLODK-INIZCTEOSA-N 326.421 4.545 0 1 EJAF CSC1=C2CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 36289287 BZYIICZUVPPSEB-FZIGSOAOSA-N 332.509 4.778 0 1 EJAF CC(C)=CCc1c(O)c(C)cc2c1O[C@@H]1c3ccc(O)cc3OC[C@H]21 43023663 ZEHIHNBSUKPKMF-YLJYHZDGSA-N 338.403 4.525 0 1 EJAF biogenic Cc1onc(-c2ccccc2)c1-c1nc(N[C@@H]2CCC[C@H](C)C2)no1 45194296 KFVNHEMIFGDWGF-SWLSCSKDSA-N 338.411 4.691 0 1 EJAF C[C@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C 119161702 JTLSROXPDGCNQY-VTFYHBTCSA-N 344.495 4.545 0 1 EJAF C[C@]1(Cc2ccccc2)COc2cc(C(=O)NC3CCCCC3)ccc21 140377487 HSCASUFRAKWXOY-QHCPKHFHSA-N 349.474 4.642 0 1 EJAF COc1ccc2c(c1)CCN[C@@H]2c1sc2ccccc2c1Cl 144691481 WJZFWSWGBCXZHY-KRWDZBQOSA-N 329.852 4.798 0 1 EJAF C[C@@H]1c2nc3ccc(O)c4c3c(c2CC[C@H]1C)-c1ccccc1C4=O 586990791 HGFMTZCQMRMEEO-NEPJUHHUSA-N 329.399 4.838 0 1 EJAF CC[C@@H](Oc1ccccc1Cl)c1nc2cccc(C(=O)OC)c2[nH]1 587062534 UXVVDRMLBZRMJM-CQSZACIVSA-N 344.798 4.533 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@@H](O)CCCCC3 587205950 FDCPYSAZXVTVMM-SFHVURJKSA-N 329.399 4.596 0 1 EJAF COc1ccc(C)cc1NCCCc1nc2ccc3c(c2[nH]1)CCCC3 587229544 YQLPKQVZESZVFM-UHFFFAOYSA-N 349.478 4.803 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CC)(c1ccc(OC)cc1)CC2=O 587480206 NYLGSMVUQSMATA-OAQYLSRUSA-N 340.419 4.624 0 1 EJAF O=C1C[C@@H](c2cc(Br)co2)Oc2c1ccc1c2CCCC1 587495697 FMYXPFOSPZPXLB-INIZCTEOSA-N 347.208 4.627 0 1 EJAF CC[C@]1(c2ccc(O)cc2C)CC(=O)c2ccc3c(c2O1)CCCC3 587534592 WNODTQUGEVYQJY-JOCHJYFZSA-N 336.431 4.850 0 1 EJAF Cc1cc(C)cc(OCc2nc3ccc(OC(F)(F)F)cc3[nH]2)c1 587564358 JRCAGMODJQXVFN-UHFFFAOYSA-N 336.313 4.657 0 1 EJAF C[C@@H]1CCCC[C@@H]1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601165 FLDKUDZNHFIILW-GSBBWLAPSA-N 338.403 4.549 0 1 EJAF Cc1cc(C)n(C[C@H](C)c2nc(-c3ccc(F)c(F)c3)cs2)n1 587922713 XMHMPMUCENJYIU-JTQLQIEISA-N 333.407 4.705 0 1 EJAF COc1cc(O)cc(-c2cccc(-c3nc4c(C)nc(C)cc4[nH]3)c2)c1 587930679 FOYOFZUECCJCTN-UHFFFAOYSA-N 345.402 4.623 0 1 EJAF COc1ccc([C@H](c2ccccc2)c2nc3c(C)nc(C)cc3[nH]2)cc1 587934034 AFDXHJWASRWQCN-FQEVSTJZSA-N 343.430 4.764 0 1 EJAF Fc1ccc2c(c1)C[C@H]1CCCN1[C@H]2c1ccnc(-c2ccccc2)c1 963108288 LDLQNUFZOYCKNB-OFNKIYASSA-N 344.433 4.998 0 1 EJAF CC[C@@H]1c2[nH]c3ccccc3c2C[C@H]2c3cc4c(cc3CCN21)OCO4 1772579902 UVNQEDWYOAVTJM-MOPGFXCFSA-N 346.430 4.503 0 1 EJAF COC(=O)C=C(C)CC[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 2356488868 BNYWADFAGBPZJB-ZCLUNYJNSA-N 336.516 4.880 0 1 EJAF CCCCc1cc(NC(=O)Nc2cccc(Cl)c2Cl)on1 26170749 PHGZSRHFKHZTDF-UHFFFAOYSA-N 328.199 4.968 0 1 EJAF CCCCCn1nc2c3ccccc3n(Cc3ccccc3)cc-2c1=O 26577432 ANMAIXPMUNUAQN-UHFFFAOYSA-N 345.446 4.541 0 1 EJAF CC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@H]2[C@H]1c1ccc(O)cc1C[C@H]2CC 26738292 BVQJAKWAULXSAA-FBJRVOJDSA-N 328.496 4.881 0 1 EJAF C[C@H]1CCCN(CCC[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]3C(=O)O[C@@H](C)[C@@H]32)C1 28008170 KDTXPLWOUMFWJY-LWRBVXSGSA-N 347.543 4.503 0 1 EJAF Cc1ccc2c(NC(=O)Nc3ccc(N(C)C)cc3)cc(C)nc2c1 45228646 ZJWJYRAHGZDFJT-UHFFFAOYSA-N 334.423 4.562 0 1 EJAF Cc1ccc2cc(Cn3cc(-c4ccccc4)nn3)c(Cl)nc2c1 53298749 SODKXVSFQCEFSE-UHFFFAOYSA-N 334.810 4.503 0 1 EJAF CCOc1cccc(-c2cc(N[C@H]3CCc4ccccc43)ncn2)c1 82162032 UJMYPHQVCSBTJJ-IBGZPJMESA-N 331.419 4.642 0 1 EJAF Cc1c(C)n(C[C@@H](O)CSc2ccccc2F)c2ccccc12 84688131 ZIPIUTBLRZTFAH-OAHLLOKOSA-N 329.440 4.550 0 1 EJAF O=C(O)CC1=C/C(=C\c2ccc3cccnc3c2)c2ccc(F)cc21 84711003 XPSQNHKDZSEHEM-OVCLIPMQSA-N 331.346 4.786 0 1 EJAF Oc1ccc(C2=Nc3ccccc3O[C@@H](c3ccc(O)cc3)C2)cc1 102032765 JFUXDTBOWOJIII-OAQYLSRUSA-N 331.371 4.742 0 1 EJAF CCc1ccc([C@H](OC2C[C@@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1 140118214 UMUSLRLIVUOUJJ-QNWVGRARSA-N 335.491 4.980 0 1 EJAF COc1cccc([C@H](C)Nc2cc(-c3ccccc3C)nc(C)n2)c1 205345365 WOUJZFAQRNRZDT-HNNXBMFYSA-N 333.435 4.942 0 1 EJAF COc1cc(-c2cc(N[C@@H](C)c3cccc(O)c3)nc(C)n2)ccc1C 205827036 YKWBDTUXFVBUHA-AWEZNQCLSA-N 349.434 4.648 0 1 EJAF CC(=O)O[C@@H]1C[C@@]23CC[C@H]4c5ccoc5CC[C@@]4(C)[C@@H]2CC[C@H]1C3 299808143 OOSNQRWJSKYKEL-DSSRDNDTSA-N 328.452 4.848 0 1 EJAF Oc1ccccc1-c1cc(-c2cccnc2)cc(-c2ccccc2O)n1 473135659 RAQLFWHBSXGVBJ-UHFFFAOYSA-N 340.382 4.889 0 1 EJAF Clc1ccc(CN2CCC[C@H]2c2nc3cc(Cl)cnc3[nH]2)cc1 587073118 BZQNHIXAUIMIOG-HNNXBMFYSA-N 347.249 4.602 0 1 EJAF FC(F)(F)COc1cc(-c2nc3cc4ccccc4cc3[nH]2)ccn1 587091363 JJLUMUJOKIIROX-UHFFFAOYSA-N 343.308 4.719 0 1 EJAF Clc1cncc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c12 587192744 BAGNFNAMDRNJOS-UHFFFAOYSA-N 348.837 4.818 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(OC(F)F)c1)CC2=O 587464801 ADNDONWLGCDYIF-QGZVFWFLSA-N 348.345 4.653 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CC)(c1ccc(F)cc1F)CC2=O 587466736 NSKNBDWZQDSWEF-FQEVSTJZSA-N 346.373 4.894 0 1 EJAF CCC[C@H](C)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813189 MXSNWGSSKMDDHU-MMPTUQATSA-N 328.269 4.774 0 1 EJAF Fc1ccc(F)c(-c2csc(-c3cnn(-c4ccccc4)c3)n2)c1 587922021 GOJVCAAXJGFCGV-UHFFFAOYSA-N 339.370 4.941 0 1 EJAF CC[C@@]1(Cc2nc3ccc(Cl)cc3[nH]2)CC(=O)c2ccccc2C1 587962266 WQLJSYSTTVNBBL-FQEVSTJZSA-N 338.838 4.984 0 1 EJAF CC/C(=C/c1nc2c(Br)ccnc2[nH]1)c1ccc(C)cc1 587969201 ZLOVQILRZXOAOW-BENRWUELSA-N 342.240 4.979 0 1 EJAF C[C@]1(c2cc(C=O)cs2)NCCc2cccc(-c3ccccc3)c21 962673416 YLFLOXATGSMBRE-OAQYLSRUSA-N 333.456 4.637 0 1 EJAF CC(C)[C@H]1[C@H]2CC[C@H](NC(=O)CCCc3c[nH]c4ccccc34)[C@H]1C2 1772602954 COQAVLWWEAIPLX-OPMXSGTGSA-N 338.495 4.678 0 1 EJAF CCCCNc1nc(N)nc(C)c1CCCCCc1ccccc1 1772633810 DIRPIGQAUTXKSB-UHFFFAOYSA-N 326.488 4.535 0 1 EJAF C[C@@]12CCC[C@@](O)(C1)[C@@H]1C[C@]3(C[C@H](CO)CC34CCCC4)[C@H]1CC2 2356389304 QDWYFLGHBANMNH-WEUXUUONSA-N 332.528 4.677 0 1 EJAF Cc1ccccc1CSCc1ccc(C(=O)NC2CCCC2)o1 262961 QSESRHLULQOKRQ-UHFFFAOYSA-N 329.465 4.694 0 1 EJAF O=c1c(-c2cccc3ccccc23)c(-c2cccc3ccccc23)c1=O 1619884 RVVINPXTKHEJOK-UHFFFAOYSA-N 334.374 4.923 0 1 EJAF CC(=O)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2 3956048 CZJBFPXQHXOCCI-UHFFFAOYSA-N 348.490 4.583 0 1 EJAF COc1ccc(C[C@@H]2OC3(CCCCC3)C[C@H]3CCCCN23)cc1 5766069 FWJSXPCRIJBROV-QUCCMNQESA-N 329.484 4.542 0 1 EJAF Cc1ccc2c(c1)[C@H]1CCN[C@H](Cc3cccc4ccccc34)[C@@H]1N2 26672526 UBWSICCCWLIMEQ-UEVCKROQSA-N 328.459 4.631 0 1 EJAF O=C(O)[C@@H]1CC[C@H](c2ccc(OCc3ccc4ccccc4n3)cc2)C1 26720888 JECCWCPVHJLUBI-ZWKOTPCHSA-N 347.414 4.782 0 1 EJAF CC1(C)C=CC(C)(C)c2nc(-c3cccc(C(F)(F)F)c3)nnc21 27555497 XRDDEEWLYIYKCX-UHFFFAOYSA-N 333.357 4.682 0 1 EJAF CN[C@H]1CC[C@]23C[C@]24CC[C@]2(C)C(=O)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C 34430287 NTMZGMLZXHMVHC-HHBZDXFNSA-N 343.555 4.966 0 1 EJAF Fc1cccc(CNc2cc(Oc3cccc(Cl)c3)ncn2)c1 82068409 KGUFBKAJBWRGOQ-UHFFFAOYSA-N 329.762 4.674 0 1 EJAF Clc1cnc2[nH]c([C@@H]3C[C@@]34CCc3ccccc34)nc2c1Cl 586886938 RBAMBLUHYVGDAG-APPDUMDISA-N 330.218 4.636 0 1 EJAF c1ccc(-c2scnc2-c2nc3ccc4ncccc4c3[nH]2)cc1 587027386 CXXJRZGQKJXTCF-UHFFFAOYSA-N 328.400 4.902 0 1 EJAF Cc1ccc2nc(-c3ccccc3C(=O)c3ccc(F)cc3)[nH]c2c1 587162669 HIHORBDHWKJDEB-UHFFFAOYSA-N 330.362 4.908 0 1 EJAF Cc1cccc2nc(-c3cc(O)cc(NC(=O)OC(C)(C)C)c3)[nH]c12 587241423 BIMYQZUTUUOJNR-UHFFFAOYSA-N 339.395 4.591 0 1 EJAF CCC[C@]1(c2c[nH]c3ccccc23)CC(=O)c2cc(C)cc(N)c2O1 587395742 HGALESVCIGGTOT-OAQYLSRUSA-N 334.419 4.719 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@@H](C(F)F)CC1)CC2=O 587467353 TXCZOHVKBKNUMB-CWTRNNRKSA-N 338.394 4.894 0 1 EJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1CC1CCCCC1 587603708 QYSLGVMLTPXMQM-RTBURBONSA-N 338.403 4.693 0 1 EJAF CC(C)(C(=O)O)c1c(-c2ccc(Cl)cc2)[nH]c2cccc(F)c12 587632647 GIKCBLMPPQXVCG-UHFFFAOYSA-N 331.774 4.990 0 1 EJAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2cnc3ccccc3c2[nH]1 587926549 IJEGSSCLMRRCSJ-CQSZACIVSA-N 347.418 4.670 0 1 EJAF Cc1c(F)ccc2c1[C@@](CCCCCCC(=O)O)(C1CCC1)NCC2 962092161 LWEXPJITFZTNQG-OAQYLSRUSA-N 347.474 4.700 0 1 EJAF CC[C@H](C)CNC(=O)C=CCCCCC=Cc1ccc2c(c1)OCO2 2356399309 RZUFSJCGGIKYGP-KRWDZBQOSA-N 343.467 4.707 0 1 EJAF CO[C@@H]1OC[C@]23CC[C@H](C)[C@](C)(CCC(C)=CC(=O)O)[C@@H]2CCC=C13 2356510307 UTAJEJCDJVHKET-VPOJOSCRSA-N 348.483 4.559 0 1 EJAF c1ccc(C[C@H]2CN=C(Nc3ccccc3)N2CC2CCCCC2)cc1 61959467 CKZZHUCFYFCMEJ-QFIPXVFZSA-N 347.506 4.962 0 3 EJAF c1ccc(C[C@H]2CN=C(Nc3ccccc3)N2CC2CCCC2)cc1 95569178 WSODGBGADGDRKI-NRFANRHFSA-N 333.479 4.572 0 3 EJAF CN1C(=O)[C@@H]([C@H](Nc2ccccc2)c2ccc(F)cc2)c2ccccc21 206048590 CBQZCPXLKWEJKF-NHCUHLMSSA-N 346.405 4.739 0 3 EJAF CN(C)CCCC[C@@H]1C[C@H]2c3ccccc3Cc3ccccc3N2O1 13436963 RUNAWWHMBJYHQQ-KNQAVFIVSA-N 336.479 4.574 0 1 EJAF Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(Cc1ccccc1)CC3 27105999 JYDCTFIFEUMCFH-HXUWFJFHSA-N 327.427 4.715 0 1 EJAF CCNC(Cc1ccc(SC)cc1)Cc1ccc(SC)cc1 49803678 XHOIEIYFFBEJMP-UHFFFAOYSA-N 331.550 4.894 0 1 EJAF COc1ccccc1Oc1cc(NCc2ccccc2Cl)ncn1 82068263 JBIPDBFOSRZBEE-UHFFFAOYSA-N 341.798 4.543 0 1 EJAF CC(C)=CCC[C@@]1(C)C=Cc2c(O)cc(O)c(C(=O)C(C)C)c2O1 95573050 OLYZNXMROGZGDE-FQEVSTJZSA-N 330.424 4.847 0 1 EJAF Cc1cc(F)c2[nH]c(COc3ccc(Br)cc3C)nc2c1 586981453 PGCWJPLFTSWZKH-UHFFFAOYSA-N 349.203 4.660 0 1 EJAF Clc1cnc(Cl)c2[nH]c([C@@H]3SCCc4sccc43)nc12 587037504 WBDIGLFIZOJNOT-LLVKDONJSA-N 342.276 4.705 0 1 EJAF COc1cc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2cn1 587051003 RHEJURNUJILMAL-RKDXNWHRSA-N 334.206 4.544 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccc(F)c1)(C(C)(C)C)O2 587384661 HHJRDDXUUGTTAK-FQEVSTJZSA-N 327.399 4.623 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccc(F)cc2C[C@@H]1C 587469563 APZABBNRMKERPA-QKVFXAPYSA-N 340.394 4.537 0 1 EJAF Cc1cc2nc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)[nH]c2cc1C 587521125 AMLNRZGYJRRWBP-FQEVSTJZSA-N 346.430 4.765 0 1 EJAF C=C=C[C@]1(C(C)(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587812844 LHAWKBGOZCRAKQ-GTNSWQLSSA-N 338.264 4.705 0 1 EJAF CC[C@H](C)C[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587814874 WMKDXYICSPFJAQ-USBNGQNGSA-N 328.269 4.774 0 1 EJAF CCOc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1 1857554601 RRNWJHLPCRSTSO-UHFFFAOYSA-N 332.447 4.856 0 1 EJAF COc1cccc([C@H]2C[C@H](c3ccc(C(C)C)cc3)n3ncnc3N2)c1 2472015 SHCONDSQSFZVHA-WOJBJXKFSA-N 348.450 4.556 0 1 EJAF CC[C@]1(c2cc(F)cc(F)c2)Oc2ccccc2-n2cccc2C1=O 5846932 XOTGYWLVTZICLR-HXUWFJFHSA-N 339.341 4.636 0 1 EJAF COc1ccc(Cl)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1 13587529 KTFKTOQYWBSSGI-UHFFFAOYSA-N 333.859 4.894 0 1 EJAF C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)Nc1cccnc1 26967982 SWYHIXTZTDSZEV-WENABROOSA-N 340.426 4.563 0 1 EJAF CCCCc1nc2ccc(Cl)cc2c2nc(-c3ccccc3)nn12 27213350 PEZCSWMLDAUORD-UHFFFAOYSA-N 336.826 4.941 0 1 EJAF S=C(NCCc1cc2ccccc2[nH]1)SCc1ccccc1 28567832 UDMBZULQHCKYPT-UHFFFAOYSA-N 326.490 4.518 0 1 EJAF in-vivo COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(O)c3CC[C@H]21 103298214 YDAATSHQUAMAPZ-DUXKGJEZSA-N 330.468 4.699 0 1 EJAF C1=C(c2nccnc2Oc2ccc(Nc3ccccn3)cc2)CCC1 139290343 WEYSNSOMQDWFBM-UHFFFAOYSA-N 330.391 4.975 0 1 EJAF CC(C)(C)c1cc([C@@H](O)C[C@@H]2CCCCN2)c2cc(Cl)ccc2n1 169335260 SKTCLMAPVFZUBR-KSSFIOAISA-N 346.902 4.751 0 1 EJAF Cc1c(F)cc(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)cc1F 587133335 UCUNYDYHIJPBPP-UHFFFAOYSA-N 330.231 4.974 0 1 EJAF Cc1ccc(C)c2[nH]c(-c3c(F)c(F)c(S)c(F)c3F)nc12 587133977 GWBXWSLYXRINLN-UHFFFAOYSA-N 326.318 4.692 0 1 EJAF CCn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C(C)C)n1 587516818 WXOLBYBJYYAJCB-IBGZPJMESA-N 338.451 4.612 0 1 EJAF CCOC(=O)c1c(-c2cc(C)nn2C)[nH]c2ccc([C@@H](C)CC)cc12 587640575 BBYIZZMBBOINJJ-LBPRGKRZSA-N 339.439 4.567 0 1 EJAF Cc1ccc(C)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587820043 NYBQBLVFFMDGMY-SGTLLEGYSA-N 348.259 4.829 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2cc(C)c(Cl)cc2[nH]1 587931009 QQJAQHWJDAWIBS-ORAYPTAESA-N 326.827 4.979 0 1 EJAF Fc1cccc2c1[C@@H](c1ccc3cccc(F)c3n1)N1CCC[C@@H]1C2 963101519 CWQXIRHSDJDEHT-QVKFZJNVSA-N 336.385 4.623 0 1 EJAF O=[S@](Cc1cc(C2CC2)on1)C(c1ccccc1)c1ccccc1 1772572452 ZDQXWRXFHLCTDC-XMMPIXPASA-N 337.444 4.590 0 1 EJAF ClC1=C(CN2CCCC2)CSc2ccc(Br)cc21 1857648238 GYIBFTPEDNYHOF-UHFFFAOYSA-N 344.705 4.601 0 1 EJAF OC1(c2ccc(Cl)cc2)CCN(CCCCc2ccccc2)CC1 13475718 IYHFUJULQNQFMX-UHFFFAOYSA-N 343.898 4.646 0 1 EJAF CCC(=O)[C@H]1[C@@H](c2ccc(-c3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C 13736155 LRNCQOVFCDKBFQ-GNXKAVGDSA-N 333.475 4.899 0 1 EJAF CC(C)c1nnc2ccc(-c3ocnc3-c3cccc(Cl)c3)cn12 14961172 KEAXLOURFDQQDT-UHFFFAOYSA-N 338.798 4.828 0 1 EJAF C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)Nc1ccncc1 26942971 PMSIXJNBLBJFJA-DKNARZCZSA-N 340.426 4.563 0 1 EJAF O=C1[C@H](c2ccccc2)C[C@H](c2ccccc2)C(=O)N1c1ccccc1 73198964 UFQHEQWTSJUGET-OYRHEFFESA-N 341.410 4.518 0 1 EJAF COc1cc2nc(-c3ncsc3-c3ccccc3)[nH]c2cc1F 587027401 DOKDCZMPUVMOJV-UHFFFAOYSA-N 325.368 4.501 0 1 EJAF COc1cccc2[nH]c(-c3cccn3-c3ccc(Cl)cc3C)nc12 587066138 JTKRKZBKEMJSQV-UHFFFAOYSA-N 337.810 4.991 0 1 EJAF FC(F)(F)c1cccc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)c1 587111774 DJDIIEQAXNOTQQ-UHFFFAOYSA-N 332.112 4.951 0 1 EJAF COc1cccc(-c2cc(F)cc(-c3nc4cncc(C)c4[nH]3)c2)c1 587160211 MCGJMKRLRKVRCJ-UHFFFAOYSA-N 333.366 4.748 0 1 EJAF C[C@H](Oc1ccc(F)cc1)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587168639 KCMZBGNTZNJWLQ-QMMMGPOBSA-N 342.267 5.000 0 1 EJAF O=C1c2ccc(O)cc2O[C@]2(CCCC[C@H]2F)[C@@H]1c1ccc(F)cc1 587336418 MYCLMWJOPVXCDR-GGPKGHCWSA-N 344.357 4.541 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CC)(c1cccc(F)c1)CC2=O 587466352 KMEKSNOSAMPZAW-HXUWFJFHSA-N 328.383 4.755 0 1 EJAF Cc1cc2c(cc1C)[C@@]1(CCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587536508 UZEUGSUMYJBCRI-HSZRJFAPSA-N 348.442 4.825 0 1 EJAF O=C(O)c1cccc2c(C(F)(F)F)c(-c3ccc(F)cc3F)[nH]c12 587637429 IULCFCPKYPZEBF-UHFFFAOYSA-N 341.235 4.830 0 1 EJAF COc1ccc(-c2cccc(-c3nc4c(C)nc(C)cc4[nH]3)c2)cc1O 587787808 YEJKXAQRGXWDND-UHFFFAOYSA-N 345.402 4.623 0 1 EJAF Oc1cccc(C2C[C@H]3CC[C@H](C2)N3Cc2c(F)cccc2F)c1 1857627990 XKWYPLMVLXFFCD-HZPDHXFCSA-N 329.390 4.581 0 1 EJAF C[C@@H]1CCC(=O)N(CC[C@H](Oc2ccccc2)c2ccccc2)CC1 15935141 HCYXAOZYBHTYKR-NQIIRXRSSA-N 337.463 4.845 0 3 EJAF CC(C)=CCC/C(C)=C\CN1Cc2cccc3nc(O)n(c23)C[C@H]1C 6488697 AEQBIUWYQVXHJN-ZFOVBUMHSA-N 339.483 4.639 0 1 EJAF O=C(CCCCCCc1ccccc1)c1ncc(-c2cccnn2)o1 13611949 WZDVHTSFYNUOBY-UHFFFAOYSA-N 335.407 4.508 0 1 EJAF CC1=CC(=O)CC(C)(C)[C@]12CC[C@@](C)(Cl)[C@@H](Br)C2 14860844 HUEHBYCLTKTTRM-CFVMTHIKSA-N 333.697 4.863 0 1 EJAF biogenic Nc1nccn2c(C3CCC3)nc(-c3cccc(OC4CCCC4)c3)c12 28885116 WWJGJSUCEUBRKD-UHFFFAOYSA-N 348.450 4.567 0 1 EJAF CC(=O)Oc1ccc([C@H](OC(=O)c2ccccc2)c2ccccc2)cc1 40876790 YHKOLRXHYGNPKH-OAQYLSRUSA-N 346.382 4.558 0 1 EJAF Cc1cc(=O)[nH]c2[nH]nc(-c3cccc(-c4ccc(Cl)cc4)c3)c12 63539191 AESRIYKYGWVZLI-UHFFFAOYSA-N 335.794 4.547 0 1 EJAF CN1[C@H]2CC[C@@H]1C[C@@H](N[C@H](c1ccccc1)c1ccc(Cl)cc1)C2 101061081 NIYGPRSVPKAIKA-MXEMCNAFSA-N 340.898 4.644 0 1 EJAF CCCCSC[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O 101616724 GGCPETSUFBTBRA-RKUQIFMASA-N 326.502 4.515 0 1 EJAF Cc1ccccc1NC(=O)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1 165211511 KJJOIJFJBKSSTN-SAABIXHNSA-N 342.414 4.646 0 1 EJAF Brc1ccc2c(c1)[C@H]1[C@H]3CCC[C@@H]3[C@H]2N2CCCC[C@@H]12 195324824 XCQPRABADLVMAZ-WIHIRCLASA-N 332.285 4.872 0 1 EJAF CC1(C)CC(=O)c2c(SCC3CC3)sc(-c3ccn[nH]3)c2C1 202088175 NDKVCROTCOWGTI-UHFFFAOYSA-N 332.494 4.795 0 1 EJAF Cc1nc(C2CC2)sc1-c1nc2cc(Cl)c(F)c(F)c2[nH]1 587012669 RAEFBUWHLQKKIZ-UHFFFAOYSA-N 325.771 4.804 0 1 EJAF CC(C)(C)c1ccc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2c1 587017577 YGTLSHGXFUQFDH-HNNXBMFYSA-N 327.453 4.835 0 1 EJAF Cc1ccc2nc(-c3ccccc3OCc3cscn3)[nH]c2c1C 587030008 YEGZLNLEYXKERS-UHFFFAOYSA-N 335.432 4.882 0 1 EJAF Fc1c(Cl)cc2[nH]c(-c3ccc(OC(F)F)cc3)nc2c1F 587130978 ULNVQYNEISKKSN-UHFFFAOYSA-N 330.668 4.763 0 1 EJAF Nc1c(F)cc(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)cc1F 587135290 YISZXHWIPVHQFH-UHFFFAOYSA-N 347.674 4.763 0 1 EJAF Cc1c(C(=O)c2coc3ccc(Cl)cc23)cnn1-c1ccccc1 587275738 FEMDPCRXGYIDFS-UHFFFAOYSA-N 336.778 4.811 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc3c(c1)Cc1ccccc1-3)O2 587407279 ZGVSBARPFDYZDM-QFIPXVFZSA-N 341.410 4.855 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)cc1CC)CC2=O 587481122 PPOORCBYCXBTRK-HXUWFJFHSA-N 340.419 4.622 0 1 EJAF CC[C@@]1(Cc2nc3c(C)ccc(C)c3[nH]2)CC(=O)c2ccccc2C1 587959529 GGZKUNHNWWXYJK-QFIPXVFZSA-N 332.447 4.948 0 1 EJAF Cc1cccc(-c2cccc([C@H]3NCCc4c(C(=O)O)cccc43)c2)c1 963131746 OEMLQAWGLPXQAQ-JOCHJYFZSA-N 343.426 4.595 0 1 EJAF C[C@H]1CCCC(=O)N(C)C=CCC[C@H](C)C(=O)O[C@H](C(C)(C)C)C1 1857621850 WRIPSIKIDAUKBP-ULQDDVLXSA-N 337.504 4.543 0 1 EJAF Cc1ccc([C@H](C)Nc2ccc3c(c2)N(C2CC2)[C@H](C)C(=O)N3C)cc1 1857645451 UJLYWYBIZBFHNH-JKSUJKDBSA-N 349.478 4.502 0 1 EJAF COc1ccc(-c2ccc3oc(-c4ccsc4)cc(=O)c3c2)cn1 61948134 QYMSGCDVZAVONC-UHFFFAOYSA-N 335.384 4.592 0 3 EJAF N=C(c1c(O)n(-c2cccc(Cl)c2)c2ccccc12)C(F)(F)F 27517459 KDFVFVJXOJAMNW-UHFFFAOYSA-N 338.716 4.920 0 1 EJAF Clc1ccccc1-c1nc(Cn2cnc(-c3ccccc3)c2)co1 72185860 XEUJWUCOTYOUEN-UHFFFAOYSA-N 335.794 4.907 0 1 EJAF O=C(O)C[C@@H]1CCCN1c1ccc(Oc2cccc(Cl)c2)cc1 148017280 PGDDVDFESYBPON-HNNXBMFYSA-N 331.799 4.576 0 1 EJAF CC[C@H](Oc1ccccc1Cl)c1nc2cc(C(=O)O)c(F)cc2[nH]1 587061163 BUCDAFUSGZAWSQ-AWEZNQCLSA-N 348.761 4.584 0 1 EJAF Fc1ccc(-c2nc3cc(Br)cc(Cl)c3[nH]2)cc1F 587143899 MVWLQDIJKKQCAZ-UHFFFAOYSA-N 343.558 4.924 0 1 EJAF Fc1cccc([C@@H]2C[C@H]2c2nc3cc(Br)c(F)cc3[nH]2)c1 587160312 AQJFNYBLJFUOGK-WDEREUQCSA-N 349.178 4.875 0 1 EJAF CC(C)(C)OC(=O)N[C@H](c1nc2cccc(Cl)c2[nH]1)C1CCCC1 587224126 DYCTZAKNOBUQCB-AWEZNQCLSA-N 349.862 4.972 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Cc3ccccc3)s1)O2 587411750 VKDKXGAXDAONSW-LJQANCHMSA-N 349.455 4.936 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc3cc(C)[nH]c13)CC2=O 587487464 VUTCJRIFYKRWCB-LJQANCHMSA-N 335.403 4.841 0 1 EJAF CCO[C@@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C12CCCC2 587527150 YUXXHYSCXLGUGZ-KNQAVFIVSA-N 340.463 4.639 0 1 EJAF CC1(C)Cc2cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)ccc2O1 587535499 KFAOIJXJAZIZJD-OAQYLSRUSA-N 348.442 4.985 0 1 EJAF CC[C@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587811551 GRJYHRYVEQSIQK-KPZWWZAWSA-N 348.259 4.776 0 1 EJAF NC(=S)c1cccc(-c2cn(CCC(F)F)c3cc(F)ccc23)c1 1857585233 MRPPNUGHKSWBOM-UHFFFAOYSA-N 348.393 4.737 0 1 EJAF CCCCC[C@]1(O)C(=O)Nc2ccc(Nc3ccc(Cl)cc3)cc21 1857593501 CONVALDPLJMJCI-LJQANCHMSA-N 344.842 4.804 0 1 EJAF Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1cc[nH]c(=N)n1 1857640037 HXVZLAZCQCQSSP-UHFFFAOYSA-N 344.443 4.655 0 1 EJAF CN(C)c1nc(-c2ccccc2)c(C(=O)c2c[nH]c3ccccc23)s1 1658560 PGGUKTASVVXZGV-UHFFFAOYSA-N 347.443 4.588 0 1 EJAF CCc1ccc2c(c1)[C@H]1CCN[C@@H](Cc3cccc4ccccc34)[C@H]1N2 26666741 YBYORSQYQNBGFQ-QDSKXPNFSA-N 342.486 4.885 0 1 EJAF CCCN(c1nc(-c2ccc(C)cc2C)n(C)n1)C(C1CC1)C1CC1 26849207 ZUMQPRMXUWIYTN-UHFFFAOYSA-N 338.499 4.504 0 1 EJAF CCN(Cc1ccccc1)c1nc(C)nc(Nc2c(C)cccc2C)n1 27430926 CIEUSDAXGNYDKU-UHFFFAOYSA-N 347.466 4.567 0 1 EJAF CCC(=O)[C@H](c1ccccc1)C1CCN(CCc2ccccc2)CC1 27865620 DBXJKHMADORYQP-HSZRJFAPSA-N 335.491 4.704 0 1 EJAF CN1CCc2cc(-c3ccc(O)cc3)cc3c2[C@H]1Cc1cccc(O)c1-3 29041612 HQCQVUAWYQYIHX-HXUWFJFHSA-N 343.426 4.517 0 1 EJAF CC[C@H]1CCC[C@]23CCN(CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@H]13 40701121 QWQKLVIKUXAYET-DWJNZPNVSA-N 339.523 4.800 0 1 EJAF COc1cccnc1[C@H](C)c1c(CCN(C)C)sc2ccccc12 49068815 SROGIGROUAOOFN-CQSZACIVSA-N 340.492 4.561 0 1 EJAF c1ccc2c(c1)Cc1c(NC34CC5[C@@H](CCC[C@H]5C3)C4)ncnc1O2 49808200 LZHQLRTYRYERPW-MZJZNKMSSA-N 333.435 4.554 0 1 EJAF CSc1cc(/C=C/c2ccc(OCc3ccccc3)cc2)nc(N)n1 96914137 BFKAJYMBHMTAON-JXMROGBWSA-N 349.459 4.530 0 1 EJAF O=C(Nc1ccc([C@@H]2CCCNC2)cc1)c1ccc(Cl)c(Cl)c1 117721917 WJCOEQGELCLNAO-CQSZACIVSA-N 349.261 4.713 0 1 EJAF COc1cc(O)c(CC=C(C)C)c2oc(=O)cc(-c3ccccc3)c12 137958900 DZBKLHNRAISGGG-UHFFFAOYSA-N 336.387 4.683 0 1 EJAF Cc1ccc2nc(-c3ccccc3)cc([C@@H](O)C[C@H]3CCCCN3)c2c1 169334686 JFIDDWZDVLUWQJ-JPYJTQIMSA-N 346.474 4.776 0 1 EJAF Cc1c(F)ccc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc12 587085578 VDHDQPBZNQKOIJ-UHFFFAOYSA-N 338.773 4.788 0 1 EJAF Cc1ccc2c3c(cc(-c4nccs4)nc13)-c1ccccc1C2=O 587102508 WEBLIMQPCUITDE-UHFFFAOYSA-N 328.396 4.878 0 1 EJAF Fc1ccc(-c2cc3c4c(cccc4n2)CC3)c(Br)c1 587212888 LYPGWFBKKKPUOL-UHFFFAOYSA-N 328.184 4.902 0 1 EJAF O=C(O)Cc1c(-c2ccc3c(c2)CCCC3)nc2cccc3c2c1CC3 587215284 KPPQJCJZCIRJEL-UHFFFAOYSA-N 343.426 4.506 0 1 EJAF CC(=O)N[C@@H](Cc1nc2ccc(C(C)(C)C)cc2[nH]1)c1ccc(C)cc1 587216926 QXCDCVOSMSXGBC-IBGZPJMESA-N 349.478 4.589 0 1 EJAF CNc1cccc(-c2cccc(-c3nc4ccc(C(=O)O)cc4[nH]3)c2)c1 587233019 HTLUBLPQDZNURO-UHFFFAOYSA-N 343.386 4.637 0 1 EJAF N[C@@H](Cc1nc2cc(Cl)c(F)cc2[nH]1)c1cccc2ccccc12 587258811 LJUBLYOVRWFHKM-INIZCTEOSA-N 339.801 4.751 0 1 EJAF Cc1ccc2nc([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)[nH]c2c1 587528452 ZYJXWGXCEUFIMI-QFIPXVFZSA-N 346.430 4.631 0 1 EJAF CCc1c(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)csc1C 587876972 XISCVYYLLIXVIO-UHFFFAOYSA-N 328.368 4.416 0 1 EJAF COc1ccc2[nH]c(-c3ccc(-c4ccccc4OC)cc3)nc2c1 587933510 YUYDOWFMESVXFC-UHFFFAOYSA-N 330.387 4.914 0 1 EJAF CCc1ccc(CC)n1-c1cnc2cc(Br)ccc2c1 587940380 OQNYVNCPMUBBNG-UHFFFAOYSA-N 329.241 4.913 0 1 EJAF C[C@@]1(c2ccncc2Cl)c2ccsc2CCN1Cc1ccco1 962701784 DTPVQOBRCZBLOE-GOSISDBHSA-N 344.867 4.711 0 1 EJAF CC(C)=CCC[C@]1(C)CCc2c(O)cc(O)c(C(=O)C(C)C)c2O1 13463022 YVSXEXZLBOZKPE-HXUWFJFHSA-N 332.440 4.767 0 1 EJAF biogenic O=C(Nc1ccccc1F)c1ccccc1NCc1ccc(F)cc1 13538084 JIQFOEIRNIDVOH-UHFFFAOYSA-N 338.357 4.829 0 1 EJAF COC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1cccc(OC)c1 13680306 XLDCOZRHGHNCKH-UHFFFAOYSA-N 347.823 4.768 0 1 EJAF OCc1ccc(-c2nn(Cc3ccc(Cl)s3)c3ccccc23)o1 27877392 XYAYXZRWDNJLSN-UHFFFAOYSA-N 344.823 4.552 0 1 EJAF F[C@@H]1CCNC[C@@H]1c1c(-c2ccccc2)[nH]c2c(Cl)cccc12 29390597 BTWSXWRYWXPDBK-GOEBONIOSA-N 328.818 4.903 0 1 EJAF CCC[C@@]1(C(=O)O)CCCc2c1[nH]c1c(Cl)ccc(Cl)c21 35906079 WXVDJFVBOHMICQ-MRXNPFEDSA-N 326.223 4.934 0 1 EJAF CC(C)c1ccc(-c2cc(NC3Cc4ccccc4C3)ncn2)cc1 82161882 JULDEIGGCHVRKU-UHFFFAOYSA-N 329.447 4.846 0 1 EJAF Cc1cccc2cc3c(nc12)SC(Nc1ccccc1F)=NN=C3 98083621 BOFHTOQNXXCUQZ-UHFFFAOYSA-N 336.395 4.590 0 1 EJAF COc1ccccc1N(C)c1cc2c(c3c1ccn3C)[C@@H]1CC[C@@H]2O1 102909725 LSJOHTWJVGCERE-HKUYNNGSSA-N 334.419 4.861 0 1 EJAF Nc1ncnc2c1sc1ncc(-c3ccc(Cl)c(Cl)c3)cc12 299871719 ZBTXOTUPONUXLS-UHFFFAOYSA-N 347.230 4.796 0 1 EJAF O=C1c2ccccc2-c2c(Cc3ccccc3)cnc3ccc(O)c1c23 586990778 HAIPHTFDFFUGTR-UHFFFAOYSA-N 337.378 4.743 0 1 EJAF Cc1cc(Br)c2[nH]c(-c3ccc(O)cc3Cl)nc2c1 587053422 FCQWDQPNOFLEJS-UHFFFAOYSA-N 337.604 4.660 0 1 EJAF Cc1ccc2c3c(c4c(nc13)[C@H]1O[C@@]1(C)CC4)-c1ccccc1C2=O 587103623 ZABQTSITFAYVQB-YADHBBJMSA-N 327.383 4.531 0 1 EJAF Nc1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c2ccccc2c1 587251496 GSUCZZZMNWOVPK-UHFFFAOYSA-N 327.309 4.984 0 1 EJAF CCOc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1C(C)C 587400239 PIKZVWPHUDSVTJ-HXUWFJFHSA-N 339.435 4.806 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1coc3ccccc13)CC2=O 587475816 APBASXWXDKAZTN-OAQYLSRUSA-N 336.387 4.972 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)Cc2cccc3cccc1c23 587477610 DTMDOXLRKLOCAV-HSZRJFAPSA-N 344.410 4.915 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccccc1OC(C)C)CC2=O 587485804 QYTDPNPOMYTWEA-HXUWFJFHSA-N 340.419 4.838 0 1 EJAF O=C1C[C@]2(CCC[C@H]2c2cccnc2)Oc2c1ccc1c2CCCC1 587515795 RKBMQMKZGMFEJC-UGKGYDQZSA-N 333.431 4.632 0 1 EJAF CCC(C)(C)c1ccc(OCc2nc3ccc(C(=O)O)cc3[nH]2)cc1 587565170 ZONJYGDOGYKQCP-UHFFFAOYSA-N 338.407 4.528 0 1 EJAF COc1c(-c2cccc(C(F)(F)F)c2)[nH]c2c(C(=O)O)cccc12 587637452 JHQYELGCTSABEI-UHFFFAOYSA-N 335.281 4.561 0 1 EJAF CC(C)(C)c1ccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1 587873603 JBTTWJOMVANQRV-UHFFFAOYSA-N 336.366 4.781 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(C3CCN(Cc4ccccc4)CC3)n1)O2 587876313 QPARJFGRWIWBLB-UHFFFAOYSA-N 349.409 4.632 0 1 EJAF COc1ccc(-c2ccc(-c3nc4cc(O)ccc4[nH]3)cc2)cc1OC 587928553 JULPOTWCGRJRQV-UHFFFAOYSA-N 346.386 4.620 0 1 EJAF c1ccc(C[C@@H](c2ccccc2)c2nc3cc4c(cc3[nH]2)OCO4)cc1 587955800 PGESAWAEFGWXMR-KRWDZBQOSA-N 342.398 4.666 0 1 EJAF Brc1cc2c(c(C3C4CC5CC(C4)CC3C5)c1)OCO2 2356427831 OCNUXSVXUNXYSD-UHFFFAOYSA-N 335.241 4.718 0 1 EJAF C[C@](O)(c1cccnc1)c1nc(-c2ccc3ccccc3c2)cs1 61902554 YHEBBCZVPYXTJF-FQEVSTJZSA-N 332.428 4.614 0 3 EJAF [O-][n+]1onc(-c2ccc3ccccc3c2)c1-c1ccc2ccccc2c1 6584537 TZWMLMDUPXCVQL-UHFFFAOYSA-N 338.366 4.948 0 1 EJAF CN(C(=O)CNC1CCCCC1)[C@H](c1ccccc1)C1CCCCC1 26385963 JBXRMTWBELDQPN-JOCHJYFZSA-N 342.527 4.689 0 1 EJAF Clc1ccc(-c2ccc(CNCCCN3CCCC3)cc2)cc1 45195016 JVCYAZCLYSPNCR-UHFFFAOYSA-N 328.887 4.583 0 1 EJAF CCCn1ccc2cc(-c3ccc(OC)cc3)cc(Cl)c2c1=O 66074071 ZMEHFZIVSGQPHV-UHFFFAOYSA-N 327.811 4.741 0 1 EJAF CC[C@H](C)Cn1c(-c2cccs2)nc2c(NCC(C)C)ncnc21 82178048 AULBFQLDGRZBCB-ZDUSSCGKSA-N 343.500 4.669 0 1 EJAF C/C(=C/C(=O)NC12CC3CC(CC(C3)C1)C2)c1cccc(Cl)c1 84687975 BRLDKRMMRQDVOD-ACAGNQJTSA-N 329.871 4.828 0 1 EJAF c1ccc(CN2C[C@@H](Nc3ccccc3)[C@H](c3ccccc3)C2)cc1 96926827 AKTKVBRXQNWJSG-XZOQPEGZSA-N 328.459 4.767 0 1 EJAF CO[C@H]1[N+]([O-])=C(/C=C/c2cccc3c2oc2ccccc23)CC1(C)C 103083149 ZMRYVDCEJQWEMO-YVNCXZRQSA-N 335.403 4.953 0 1 EJAF CCCCCCc1nc2ccccc2cc1C(=O)CCCC(=O)O 103270818 CNBJHCZSESRTBT-UHFFFAOYSA-N 327.424 4.795 0 1 EJAF Brc1cc2nc(C3=CCCC3)[nH]c2cc1Br 586883144 HPDXJFVKWGVLBW-UHFFFAOYSA-N 342.034 4.655 0 1 EJAF Cc1ccc2c3c(cc(-c4ncccc4F)nc13)-c1ccccc1C2=O 586994710 CRTKTGBQGFTILQ-UHFFFAOYSA-N 340.357 4.956 0 1 EJAF Clc1cccc(/C=C/c2nc3cc4c(cc3[nH]2)OCO4)c1Cl 587054732 QPEWERHPRABFLU-SNAWJCMRSA-N 333.174 4.769 0 1 EJAF O=C(O)c1ccc2nc(/C=C/c3cccc(Cl)c3Cl)[nH]c2c1 587056192 ZSXTZBJPOGFAHU-FNORWQNLSA-N 333.174 4.738 0 1 EJAF CC(=O)c1ccc2nc([C@@H](C)Oc3ccc(Cl)cc3C)[nH]c2c1 587067666 JSIDIDSIUIMXFZ-GFCCVEGCSA-N 328.799 4.867 0 1 EJAF COc1ccc2cccc([C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)c2c1 587402840 IBSOFTRUGKGQLV-QFIPXVFZSA-N 347.414 4.620 0 1 EJAF Cc1ccc(SC(C)(C)[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587411394 ZJVMRGFKOXKYRL-SFHVURJKSA-N 341.476 4.790 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(c1cc4cc(C)c(C)cc4o1)[C@@H](C2)C3=O 587455448 MTENAJQSWWXGQX-KSFYIVLOSA-N 348.398 4.721 0 1 EJAF CCOC(=O)/C(=C\N(C)C)c1[nH]c2ccc([C@H](C)CC)cc2c1CC 587640435 AFYDVWNVJHOOMH-VVTMIQRTSA-N 342.483 4.709 0 1 EJAF CC[C@H](C)C[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587814875 WMKDXYICSPFJAQ-XMZIXOGTSA-N 328.269 4.774 0 1 EJAF Cc1ccccc1[C@]1(C(F)(F)F)c2ccc(F)cc2C[C@@H]2CCCN21 963100669 IQVCDNVSCHJTGK-QFBILLFUSA-N 349.371 4.961 0 1 EJAF Cc1ccc(C)c(-n2ccc([C@@H]3NCCc4cccc(Cl)c43)c2)c1 963390630 LTFPJWUERSSEPS-NRFANRHFSA-N 336.866 4.983 0 1 EJAF CCN(CC)c1ccc2cc(NC(=O)c3ccc(O)cc3)ccc2c1 1857639194 YEWIFHHTIAMFSH-UHFFFAOYSA-N 334.419 4.644 0 1 EJAF CC(=CC(=O)O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@H]2CC[C@@H]1C 2356550146 LRMPBLZFXZGSEB-QHERXFFYSA-N 334.456 4.661 0 1 EJAF CC(C)[C@H](C)NC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccoc1 773782 TTWRXNLXMUZWRG-LBPRGKRZSA-N 342.370 4.515 0 1 EJAF CSc1sc(C(=N)N)cc1-c1csc(Nc2ccccc2)n1 28005636 BOBLTMKWXURBGT-UHFFFAOYSA-N 346.506 4.621 0 1 EJAF CN(C/C=C/C(=O)OCc1ccccc1)Cc1cccc2ccccc12 28248689 SEBCYRIOSPWHGI-OVCLIPMQSA-N 345.442 4.571 0 1 EJAF Nc1sc2c(c1C(=O)c1cccc(C(F)(F)F)c1)CCCCC2 38208331 ADXPWQBJKRDAQO-UHFFFAOYSA-N 339.382 4.849 0 1 EJAF CCN(CC)Cc1ccc(OCCCCCCN2CCCCC2)cc1 49035347 SUYMMQMOZJGWJT-UHFFFAOYSA-N 346.559 4.954 0 1 EJAF COc1cc(-c2cc3cc(C)ccc3oc2=O)ccc1Br 72122646 DKIKMZJXGNQTBN-UHFFFAOYSA-N 345.192 4.540 0 1 EJAF O=C1CCCCc2cc(Nc3cccc(NC(=O)C4CC4)c3)ccc21 95573352 USFLRLJYAOMJGB-UHFFFAOYSA-N 334.419 4.688 0 1 EJAF CC(=O)Oc1ccc(-c2c(-c3ccccc3)nc3ccccn23)cc1 95579379 DXKFKBSWHCUDIC-UHFFFAOYSA-N 328.371 4.594 0 1 EJAF CCOc1cc(-c2c(C)noc2C)cc([C@@H](O)c2cccc(F)c2)c1 95586507 NJLYYCZSPVZXGR-FQEVSTJZSA-N 341.382 4.578 0 1 EJAF O=C1CCC[C@@H](c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)CC1 586884160 LCNGTQVMNGFMGN-MRVPVSSYSA-N 346.736 4.732 0 1 EJAF Nc1ccc(-c2ccc3nc(/C=C/c4ccsc4)[nH]c3c2)cc1N 587024815 DGLIRFZVHLGHSW-LZCJLJQNSA-N 332.432 4.626 0 1 EJAF FC(F)(F)c1cc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c2cn1 587086606 AVHAJPNWZKFGEG-UHFFFAOYSA-N 336.704 4.778 0 1 EJAF CCc1ccc2nc(C[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]c2c1 587207020 ZONISXHHAXBWBA-MRXNPFEDSA-N 345.487 4.607 0 1 EJAF COCCC1([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CCCCC1 587520423 AWEOTHDULBQTGO-HXUWFJFHSA-N 342.479 4.886 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(C=C(C)OC(C(F)(F)F)=C2)N1 962963575 ZKBMXQMYSMCWKX-KZULUSFZSA-N 348.368 4.668 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1ccccc1-n1ccnc1 963228685 MMSMTOUADSDDDI-HTAPYJJXSA-N 331.463 4.618 0 1 EJAF Oc1ccc(-c2ccnc(-c3cc(-c4ccc(O)cc4)ccn3)c2)cc1 1857649160 WGCVCEBOKMFLNT-UHFFFAOYSA-N 340.382 4.889 0 1 EJAF O=[N+]1C=C(c2ccc(Oc3ccccc3)cc2)N(O)[C@@H]2CCCC[C@H]21 13153066 SYKHCFJZIVVBHU-RTBURBONSA-N 337.399 4.572 0 3 EJAF CN1C(=O)[C@@H]([C@@H](Nc2ccccc2)c2ccccc2)c2ccccc21 206048542 NHWRTUMXMBXQQC-RTWAWAEBSA-N 328.415 4.600 0 3 EJAF COc1c(C(C)C)cc(O)c2c1CC[C@H]1C(C)(C)C(=O)CC[C@@]21C 13480914 SPNKZMRXBVCONG-HRAATJIYSA-N 330.468 4.733 0 1 EJAF biogenic Cc1ccc([C@@H](c2ccn(-c3ccc(F)cc3)c2)n2ccnc2)cc1 28239842 YKBDGMCRYYLJKW-NRFANRHFSA-N 331.394 4.759 0 1 EJAF CCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 38493526 HCTNSTBDADQMJO-UHFFFAOYSA-N 338.882 4.751 0 1 EJAF COc1cccc([C@H](C)NC(=O)c2ccc(-c3ccncc3)c(C)c2)c1 63298328 ZCXXFPLQFFRMPN-INIZCTEOSA-N 346.430 4.557 0 1 EJAF O=C(Nc1ccc(F)cc1)c1c(O)c(Cl)cc(Cl)c1Cl 84375205 HSRJVPPFUDGOIB-UHFFFAOYSA-N 334.561 4.744 0 1 EJAF O=C1NC[C@H](c2ccc(Cl)c(Cl)c2)[C@H]1c1ccccc1Cl 96929872 DARUNLRORREIKV-IAQYHMDHSA-N 340.637 4.644 0 1 EJAF CC(C)[C@@]1(C(=O)N[C@H](C)c2ccc(Cl)cc2)CC1(Cl)Cl 103291728 YTYCXVWQVDXSKV-QMTHXVAHSA-N 334.674 4.737 0 1 EJAF CCCCCC[C@@H]1CN(C)CC[C@]1(OC(=O)CC)c1ccccc1 169318772 FIUWWSAINRHLDP-CTNGQTDRSA-N 331.500 4.757 0 1 EJAF C=C/C(C)=C/[C@@]1(C)SC(=O)[C@H](CCCCc2ccc(F)cc2)C1=O 169693643 JOPYNZZWZRBJJU-BFMLKRJCSA-N 346.467 4.888 0 1 EJAF CCCCCNc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 216321424 INDSVVPVQHFDTH-UHFFFAOYSA-N 348.454 4.961 0 1 EJAF O=C(c1ccccc1)c1ccc2nc(-c3ccc(O)cc3Cl)[nH]c2c1 587054650 PSCNJKIZSPPKBY-UHFFFAOYSA-N 348.789 4.820 0 1 EJAF Cc1cnc2nc(-c3ccc4ccc(Cl)c(Cl)c4n3)[nH]c2c1 587083331 OXEURMOUPIOMKH-UHFFFAOYSA-N 329.190 4.788 0 1 EJAF CCc1ccc2nc(-c3cc4cnccc4nc3C(F)(F)F)[nH]c2c1 587116412 VWIXCTNMZANDPN-UHFFFAOYSA-N 342.324 4.754 0 1 EJAF O=C(Cc1cc2c3c(cccc3n1)CC2)Nc1ccc2ccccc2c1 587213432 RSFQANVZXAHOPQ-UHFFFAOYSA-N 338.410 4.668 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)[nH]c3c(Cl)cccc13)O2 587380376 UAYBXIYDBRFPTE-MRXNPFEDSA-N 340.810 4.727 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OC(F)F)cc1)CC2=O 587466099 LONZARBNHOTLMF-KRWDZBQOSA-N 348.345 4.653 0 1 EJAF O=C1C[C@H](c2ccc3ccccc3n2)Oc2c1ccc1c2CCCC1 587525786 NVEFYOBQTFXCDP-OAQYLSRUSA-N 329.399 4.820 0 1 EJAF Cc1ccc2c(c1C)[C@]1(CCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587535893 PBAPFLQLRPJUSQ-QHCPKHFHSA-N 348.442 4.825 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(C)(C)C)N1 587812125 IHLLFLAFWQQREU-QLJPJBMISA-N 328.269 4.774 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC2CCCC2)N1 587815586 NVLPSRUUVUKXKD-PIGZYNQJSA-N 340.280 4.918 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](CC2CCCC2)N1 587819770 NIXCMPSQFXZJGV-HWPZZCPQSA-N 326.253 4.744 0 1 EJAF CC(C)=C[C@@H]1[C@H](C(=O)n2nc3cc2Oc2ccc(F)cc2-3)C1(C)C 587874502 DMQAKUMEPHMIDK-CXAGYDPISA-N 326.371 4.674 0 1 EJAF CN(C)CCCCCCN1c2ccccc2Sc2cccnc21 653716932 AVODPRPVHMRZLO-UHFFFAOYSA-N 327.497 4.806 0 1 EJAF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@H](C)[C@@]12C 2356681016 BRYHBHIVFOXTSH-UQFOYQTNSA-N 330.424 4.777 0 1 EJAF Cc1c(SCc2ccc(C(C)(C)C)cc2)cnn(C(C)(C)C)c1=O 20463 MYPNMDHKSIYKPA-UHFFFAOYSA-N 344.524 4.897 0 1 EJAF O=C(O)c1cc2ccc(F)cc2n1Cc1ccc(Cl)c(Cl)c1 13588882 LOJNFRIYBAPNOH-UHFFFAOYSA-N 338.165 4.834 0 1 EJAF Oc1n[nH]c(C(F)(F)C(F)(F)F)c1Cc1ccc2ccccc2c1 27714415 OXGYQACWTYFSNS-UHFFFAOYSA-N 342.267 4.513 0 1 EJAF COc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3F)cc1CC2 95575982 ROHHNGRYFKKRPV-UHFFFAOYSA-N 347.389 4.908 0 1 EJAF COc1cc(/C=C\c2ccc3ccccc3c2)c(C(=O)O)c(OC)c1 96903472 CMWJNUOPHKBZIN-NTMALXAHSA-N 334.371 4.726 0 1 EJAF CN1[C@H]2CC[C@H]1CC(CCNC(c1ccccc1)c1ccccc1)C2 100897275 ALPHRFUELPDGHE-VXKWHMMOSA-N 334.507 4.629 0 1 EJAF Oc1cc(OCCCOc2ccc(-n3cccc3)cc2)ccc1Cl 473113317 ISEBHHKOIIWCTN-UHFFFAOYSA-N 343.810 4.684 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC(F)F)cc1)CC2=O 587466102 LONZARBNHOTLMF-QGZVFWFLSA-N 348.345 4.653 0 1 EJAF O=C1C[C@H](Cc2ccc(Cl)cc2)Oc2c1ccc1c2CCCC1 587503604 VMRAWRBDOGAZJN-INIZCTEOSA-N 326.823 4.795 0 1 EJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2c(c1)C=C2 587601456 GFHAYBGFTVIQEQ-SIKLNZKXSA-N 342.350 4.579 0 1 EJAF CN(C/C=C/c1ccccc1)Cc1ccc([C@H]2CCCN(C)C2)cc1 653799403 SIODGOMWUPVNAX-LNLBBOMNSA-N 334.507 4.641 0 1 EJAF CCOc1ccc2[nH]cc(C3=CCN(Cc4cccs4)CC3)c2c1 1857583761 PQOIAGPIJULJKW-UHFFFAOYSA-N 338.476 4.917 0 1 EJAF C[C@]12CC[C@@H]3c4ccc(-c5cccnc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 1857749500 RGSKXVCIGOBPAN-VROINQGHSA-N 333.475 4.966 0 1 EJAF CO[C@@H]1C[C@@H]2C(=CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@]23C)C=C1C(C)C 2356614600 AOYBQYSCAFDMNF-IAVZTARUSA-N 332.484 4.831 0 1 EJAF CCC(=O)Oc1c2c(c(COC(C)=O)c3c(C)coc13)[C@@H](C)CC=C2 13300535 TWRCHAARKXPHHF-NSHDSACASA-N 342.391 4.640 0 1 EJAF biogenic CCOC(=O)c1cnc2c(OC)cccc2c1Oc1ccccc1C 27085226 ICHRLSQYPODHHY-UHFFFAOYSA-N 337.375 4.521 0 1 EJAF COc1ccc([C@@H]2CC[C@H](OCCCc3ccccc3)O2)cc1OC 29253773 GJQKOZCINDLPAN-GHTZIAJQSA-N 342.435 4.531 0 1 EJAF CCOC(=O)c1oc2cnccc2c1Nc1ccc2c(O)cccc2c1 34892054 KEBPJQMTPGEFMC-UHFFFAOYSA-N 348.358 4.607 0 1 EJAF CCCCCc1nncn1-c1ccc2nc(-c3ccccc3)oc2c1 103290489 WALFXNMXRWZECP-UHFFFAOYSA-N 332.407 4.808 0 1 EJAF Clc1ccc(Cc2nn3cc(-c4ccccc4)nc3s2)cc1 299826861 FEQOSDMJNXJOIP-UHFFFAOYSA-N 325.824 4.702 0 1 EJAF Cc1cc2c(cc1C)N(Cc1ccc(C(C)(C)C)cc1)C1=NCCN12 299833792 WNXWBZOSDBZVTN-UHFFFAOYSA-N 333.479 4.797 0 1 EJAF Fc1cc(F)c2[nH]c(-c3ccccc3OCc3cscn3)nc2c1 587028952 CHVZOJXNYXTEQQ-UHFFFAOYSA-N 343.358 4.544 0 1 EJAF CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3ccnc(Cl)c3[nH]2)c1 587049577 BRUYBIIHOLJNNS-UHFFFAOYSA-N 349.221 4.526 0 1 EJAF Clc1ccccc1CCc1nc2cc(Cl)c(Cl)nc2[nH]1 587060040 ZGHKDDWEOLTWFS-UHFFFAOYSA-N 326.614 4.703 0 1 EJAF CCc1ccc(-c2cnc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)o2)cc1 587393738 KZMFTSCVWGPPHZ-SFHVURJKSA-N 348.402 4.501 0 1 EJAF Cc1cccc(OCc2nc3ccc(Br)c(C)c3[nH]2)c1C 587564823 YKMYKENMZBDARS-UHFFFAOYSA-N 345.240 4.830 0 1 EJAF CCC[C@@]1(C2CC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587816145 UTFQAFGISGRCTA-QFYYESIMSA-N 326.253 4.528 0 1 EJAF CC(C)CCC[C@H](C)NC(=S)n1nc2cc1Oc1ccc(F)cc1-2 587876933 XDGNASYAABHEKK-LBPRGKRZSA-N 347.459 4.732 0 1 EJAF C[C@H](Cn1cc(Cl)cn1)c1nc(-c2cc(F)ccc2F)cs1 587921720 UVALDQZRJZXCME-SECBINFHSA-N 339.798 4.742 0 1 EJAF COc1ccc2c(c1)[C@H]([C@H]1CCc3ccccc3C1)N(C(C)C)CC2 962090538 LOYIEBDPWMUCMJ-REWPJTCUSA-N 335.491 4.808 0 1 EJAF CN(C)c1ccccc1[C@@]1(C)NCCc2cc(-c3ccccc3)ccc21 962676279 YIPMGQDYRAVALM-DEOSSOPVSA-N 342.486 4.829 0 1 EJAF Cc1cc([C@@H](O)c2nc(-c3cccc4ccccc34)c[nH]2)ccc1F 61908867 HSCGWCKINHZOEH-HXUWFJFHSA-N 332.378 4.759 0 3 EJAF CC(C)c1ccc(O[C@@](C)(Cc2ccc3c(c2)CCC3)C(=O)O)cc1 27526894 WGVLCUYXUGQSTK-QFIPXVFZSA-N 338.447 4.764 0 1 EJAF COc1ccc(-c2csc(N)c2C(=O)c2ccc(Cl)cc2)cc1 43023537 GVMCXXKVVOFCJV-UHFFFAOYSA-N 343.835 4.890 0 1 EJAF CCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)O 43059653 CVIWLKCFJOISPD-ALCCZGGFSA-N 340.508 4.628 0 1 EJAF in-vivo CCC(=O)[C@@H]1[C@@H](c2ccc(CC)c3ccccc23)C[C@@H]2CC[C@@H]1N2C 100882870 BFBVDOLDGWMJFI-ZERUQHPESA-N 335.491 4.948 0 1 EJAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1c1ccc(Cl)c(Cl)c1)S2 101102819 IOQGJGXQSJIUOX-NUZBWSBOSA-N 331.264 4.534 0 1 EJAF CC1=C(c2ccccc2)C(=O)N(C(C)(C)c2nc3ccccc3s2)C1 103184789 BVTGQXHJDPSMEN-UHFFFAOYSA-N 348.471 4.847 0 1 EJAF Cc1cc(C)c2[nH]c(-c3cnc(C)c(Br)c3C)nc2c1 586979880 XRSSBSWSXIUGKV-UHFFFAOYSA-N 330.229 4.621 0 1 EJAF Cc1cc2c(Br)ccc(-c3nc4cccc(O)c4[nH]3)c2o1 587003164 GQSMIRYUEHKRGQ-UHFFFAOYSA-N 343.180 4.753 0 1 EJAF FC(F)(F)c1cc2nc(-c3ncccc3Cl)[nH]c2cc1Cl 587064600 DYUBWVJSRCGMLQ-UHFFFAOYSA-N 332.112 4.951 0 1 EJAF Clc1cccc(COc2ccc(-c3nc4ccncc4[nH]3)cc2)c1 587071454 NFKZPUJVKODURX-UHFFFAOYSA-N 335.794 4.857 0 1 EJAF Cc1ccc2c(ccc3nc(-c4ccc(N)cc4C(F)(F)F)[nH]c32)n1 587095703 RQIJDUIVUVEUQS-UHFFFAOYSA-N 342.324 4.688 0 1 EJAF COc1ccc(Br)c(-c2cc3c4c(cccc4n2)CC3)c1 587208274 NQGSRKXUYYDKJM-UHFFFAOYSA-N 340.220 4.772 0 1 EJAF Cc1cc(F)c2nc(-c3ccc(CNCc4ccco4)cc3)[nH]c2c1 587232164 MEJZUWAKSBCMQY-UHFFFAOYSA-N 335.382 4.560 0 1 EJAF Cc1ccc2nc(-c3cc4ccccc4cc3NC(=O)C(C)C)[nH]c2n1 587247784 TZRLPFMECPUHHC-UHFFFAOYSA-N 344.418 4.681 0 1 EJAF CC[C@@H]1CCC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587357490 UPIMPRPNUGTXRG-YFZFPPMRSA-N 340.394 4.839 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Cl)ccc1OC(C)C)O2 587379363 UIEUKOHSFWOJDL-GOSISDBHSA-N 345.826 4.724 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@H]1CCc1ccccc1)O2 587404292 DKCOGQZCMUALGF-HTAPYJJXSA-N 335.447 4.714 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc(-c3ccccc3)on1)CC2=O 587487837 XEEKQLCZFBRFDY-FQEVSTJZSA-N 349.386 4.706 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](c1ccsc1N)(C(C)C)CC2=O 587494219 KBYXJRIQBVECMU-LJQANCHMSA-N 345.464 4.505 0 1 EJAF Fc1cccc2c1[C@@H](c1cc3cc(Cl)cnc3o1)N1CCC[C@H]1C2 963096188 MLHFVZZFJGEDGD-KBXCAEBGSA-N 342.801 4.730 0 1 EJAF CN(C)c1ccc(C(=O)Nc2ccc(Oc3cccc(O)c3)cc2)cc1 1857631395 RLCSPFWDFORDJV-UHFFFAOYSA-N 348.402 4.503 0 1 EJAF COc1cccc(-c2ccc3c(c2)CCN(Cc2ccccc2)C3)c1 1857748447 BDECJFBHDUVJRU-UHFFFAOYSA-N 329.443 4.921 0 1 EJAF c1ccn2cc(-c3ccc(OCCCN4CCCCC4)cc3)cc2c1 1909663 KDEPDSHXUKZUKL-UHFFFAOYSA-N 334.463 4.861 0 1 EJAF CC(C)=CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@H](C)[C@]12C 14452990 OKMDXLNHYGVDON-LHHVKLHASA-N 330.424 4.777 0 1 EJAF biogenic CCCCc1ccc2[nH]cc(C3=CCN(C)CC3)c2c1Br 45325105 UWAXFZYZNXLAEQ-UHFFFAOYSA-N 347.300 4.992 0 1 EJAF CCCN1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1cccc(O)c1 49802865 WCTKDNLFFHJUBH-FQEVSTJZSA-N 340.854 4.884 0 1 EJAF O=C(c1ccc(OC2CCCCC2)cc1)c1cc2cc(O)ccc2[nH]1 66080262 AJABMTRCMOGZEF-UHFFFAOYSA-N 335.403 4.816 0 1 EJAF Cc1cc2cc(N[C@@H](c3ccncc3)[C@@H]3CCCCC3=O)ccc2[nH]1 66262122 FPPQMKHCLUMQNK-NQIIRXRSSA-N 333.435 4.784 0 1 EJAF O=C(Cc1cccc(Oc2ccccc2)c1)Nc1ccc(F)c(F)c1 73385881 ZUPMCXPBLSDSCB-UHFFFAOYSA-N 339.341 4.938 0 1 EJAF O=C(c1ccc2cc[nH]c2c1)N1CCC[C@@H]2c3ccccc3CC[C@@H]21 96169192 CGRDCXISGARMSI-CTNGQTDRSA-N 330.431 4.503 0 1 EJAF CC(C)CCCCCCC(=O)NCc1ccc(O)c(OC(C)C)c1 238780470 ROCQGAPYOQTCIF-UHFFFAOYSA-N 335.488 4.792 0 1 EJAF Oc1cccc(-c2cc(-c3cccnc3)cc(-c3cccc(O)c3)n2)c1 473135434 PIQKIQZFUAVQLC-UHFFFAOYSA-N 340.382 4.889 0 1 EJAF Cc1c(-c2cccnc2)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586987709 DBZJGMPYEUUYGC-UHFFFAOYSA-N 338.366 4.522 0 1 EJAF CC(C)[C@@H]1CCc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)C1 586991009 PYTSRANPDVOKSP-CYBMUJFWSA-N 343.426 4.913 0 1 EJAF C[C@@H]1CCc2sc(-c3nc4c(Br)nccc4[nH]3)cc2C1 587033755 LRCREVYDAXFKLH-MRVPVSSYSA-N 348.269 4.574 0 1 EJAF CC[C@H](Oc1ccccc1F)c1nc2cc(C(F)(F)F)ncc2[nH]1 587154308 BWUGZYKLPYAMLL-LBPRGKRZSA-N 339.292 4.646 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@H]1c1ccccc1Cl)O2 587377809 KDYJJUQZSBHUBR-MGPUTAFESA-N 341.838 4.902 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCc3[nH]c4ccc(C)cc4c31)O2 587395412 CJOSXLYEBMDXRG-QFIPXVFZSA-N 346.430 4.564 0 1 EJAF Cc1[nH]c2cc(Cl)c(F)cc2c1CN(C)C(=O)OC(C)(C)C 587630769 PFLZMXATWDPFEO-UHFFFAOYSA-N 326.799 4.636 0 1 EJAF CC[C@H](C)C[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587813936 QVKLJLYCNVRJHT-LYOVBCGYSA-N 328.269 4.774 0 1 EJAF COc1cc(C)ccc1-c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587925396 ODVWNWYLPSHYLF-UHFFFAOYSA-N 342.398 4.778 0 1 EJAF Cc1ccccc1-c1ccc(Cc2nc3nc(Cl)c[nH]c-3n2)cc1 587959037 LFWPQFLHTTYGEL-UHFFFAOYSA-N 334.810 4.524 0 1 EJAF OC1=C[C@@H](c2cccnc2)N(c2ccccc2)[C@@H](c2cccnc2)C1 653810984 VJQCZMVRJHYIBI-LEWJYISDSA-N 329.403 4.611 0 1 EJAF CC(C)[C@H]1CCc2ccccc2[C@@]12NCCc1cc(Cl)ccc12 963391084 POHKPTZBQYRJMV-NQIIRXRSSA-N 325.883 4.948 0 1 EJAF C[S@@](=O)CCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 2356863761 USSXZFQPZBHOQB-XMMPIXPASA-N 336.460 4.550 0 1 EJAF CC[C@@H](C(=O)Nc1ccccc1N1CCCC1)c1ccccc1F 95555025 PLFHJPATEXMWGD-OAHLLOKOSA-N 326.415 4.558 0 3 EJAF COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1 13603684 DBILWOXXRFERTN-PIBZIWMISA-N 340.463 4.627 0 1 EJAF C[C@@H](CCC(=O)O)Cc1cccc(OCc2ccc3ccccc3n2)c1 26673882 FGXYVESYEYBLLQ-INIZCTEOSA-N 349.430 4.857 0 1 EJAF CC(C)(C)c1ccc(-c2nnc3ccc(-c4ccccc4)nn23)cc1 82060445 LVEXZSBLTFCEGR-UHFFFAOYSA-N 328.419 4.756 0 1 EJAF c1ccc(CN2C[C@@H](NC3CCCCC3)[C@H](C3CCCCC3)C2)cc1 96926831 GRKJAZKLLWNZIF-XZOQPEGZSA-N 340.555 4.990 0 1 EJAF COc1ccc(-c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)cn1 166512278 DSSAUVMKGILWGG-YRNVUSSQSA-N 327.387 4.804 0 1 EJAF O[C@@H]1C[C@@]2(N3CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 299806105 IGMABIWVOAZCKV-QWQGWLCTSA-N 347.502 4.563 0 1 EJAF Cc1cc(F)c2[nH]c(-c3cccc(-c4ccccc4CO)c3)nc2c1 586895296 WJEUUPUUUBDCCM-UHFFFAOYSA-N 332.378 4.837 0 1 EJAF Oc1c(-c2nc3cc(Cl)c(Cl)nc3[nH]2)ccc2c1CCCC2 586897692 HZFKTSFLSPTPHO-UHFFFAOYSA-N 334.206 4.516 0 1 EJAF O=C1c2ccccc2-c2cc(-c3ccc(O)cc3)nc3ccc(O)c1c23 586992834 YIPIDGJGCDQQLR-UHFFFAOYSA-N 339.350 4.524 0 1 EJAF CC[C@H](C)n1cc(Cl)c(-c2nc3c(ccc4nc(C)ccc43)[nH]2)n1 587079005 DLTGTYDCXUCZRO-NSHDSACASA-N 339.830 4.907 0 1 EJAF COc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cn1 587106032 KMTWCACOARFBAU-UHFFFAOYSA-N 338.366 4.517 0 1 EJAF FC1(F)Oc2cc3nc(-c4cccc(C(F)(F)F)c4)[nH]c3cc2O1 587111340 AKGGZIUQOKRONA-UHFFFAOYSA-N 342.223 4.570 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)CC1(CCC(c3ccc(F)cc3)CC1)O2 587385936 WEWXHUBVDIRJKG-UHFFFAOYSA-N 339.410 4.778 0 1 EJAF COc1cc2c3c(c1)O[C@]1(C[C@@H](C)C[C@@H](c4ccccc4)C1)[C@@H](C2)C3=O 587447119 LREKVHPEERUXAF-LFHNNARPSA-N 348.442 4.785 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](CCc1ccc(CC)cc1)CC2=O 587476721 AMQKHEBBQMTJSB-QGZVFWFLSA-N 338.447 4.874 0 1 EJAF COc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(F)c1 587500341 BEBMUTRLKIXATD-NRFANRHFSA-N 340.394 4.594 0 1 EJAF C[C@@]1(c2nccc3ccccc23)CC(=O)c2ccc3c(c2O1)CCCC3 587516654 ZCPALYSCNOFPEB-QHCPKHFHSA-N 343.426 4.994 0 1 EJAF C=Cc1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587817148 AIIZRAWXTDIPBK-ADLMAVQZSA-N 346.243 4.855 0 1 EJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CC(C)C 587865252 YVUMFQHICOJHIA-UHFFFAOYSA-N 340.345 4.654 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccnc(C(C)(C)C)c2)N1 962959794 QTFAZKPDJNJTAO-FOIQADDNSA-N 333.479 4.874 0 1 EJAF C/C(=C\C(=O)O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C(=O)O)=CCC[C@H]12 5763656 FMWSHZRIJXQMOO-HDHHVSBPSA-N 334.456 4.661 0 1 EJAF COC(=O)[C@]1(C)CCC[C@@]2(C)c3ccc(O)c(C(C)C)c3CC[C@H]12 6256945 VEJJMTHWRMKGKN-DZFGPLHGSA-N 330.468 4.699 0 1 EJAF biogenic COc1ccc(/C=C/c2cc(OC)cc(OC)c2Br)cc1 27524307 KLCOUIBWIIBBNY-QPJJXVBHSA-N 349.224 4.645 0 1 EJAF C=CC(=O)Nc1ccc2ncnc(Nc3ccc(C(C)(C)C)cc3)c2c1 34490522 FNFJNUTXQRGXER-UHFFFAOYSA-N 346.434 4.795 0 1 EJAF Oc1ccc(C2=Nc3ccccc3O[C@H](c3ccccc3O)C2)cc1 49111274 MZZCPJZDCNYRRG-NRFANRHFSA-N 331.371 4.742 0 1 EJAF Fc1cccc(Oc2cc(NCc3cccc(Cl)c3)ncn2)c1 82067832 TXBRFTLDXCXTLU-UHFFFAOYSA-N 329.762 4.674 0 1 EJAF COc1ccc(-c2cnc3[nH]cc(-c4ccc(OC)cc4)c3c2)cc1 103225132 YZCFLKRLDGCOPV-UHFFFAOYSA-N 330.387 4.914 0 1 EJAF CSc1nnc(Cc2ccc(Cl)cc2Oc2ccccc2F)[nH]1 103263210 UYZCZISVCYTAAL-UHFFFAOYSA-N 349.818 4.702 0 1 EJAF CCC[C@@H](Nc1cncc(-c2ccc(CO)cc2)n1)c1ccccc1 139239304 YCNCRZKLXIOMTQ-LJQANCHMSA-N 333.435 4.589 0 1 EJAF O=N/C=C1/C=CC=CN1CCCCCCCN1C=CC=C/C1=C/N=O 141595450 NJSMUQMHXZRXQC-YGGBKCGDSA-N 340.427 4.924 0 1 EJAF in-vitro CN(C)C1(c2ccccc2)CCC(c2cccs2)(N(C)C)CC1 146957755 KAHACFHOOARSEP-UHFFFAOYSA-N 328.525 4.536 0 1 EJAF Cc1nc2cc(C(F)(F)F)cc([N+](=O)[O-])c2nc1-c1ccccc1 206235022 PWJJHFAGWGRKQB-UHFFFAOYSA-N 333.269 4.532 0 1 EJAF O=C(O)c1c[nH]c2ccc(-c3ccc(-c4c(O)cccc4O)cc3)cc12 217119160 GQAXJYFQZNZNIM-UHFFFAOYSA-N 345.354 4.611 0 1 EJAF O=C1CCCCC[C@@]1(Cc1cnc[nH]1)c1ccc(Cl)cc1Cl 230558257 BDUDPRIYZSWHNS-QGZVFWFLSA-N 337.250 4.730 0 1 EJAF O=C1CCC[C@H](c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)CC1 586884329 MZGDYYBSRMGAOE-QMMMGPOBSA-N 330.737 4.852 0 1 EJAF CC[C@H]1CCCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586990042 IBPUPTPJMHBROQ-LBPRGKRZSA-N 329.399 4.982 0 1 EJAF C[C@H](c1nc2cc(Cl)cnc2[nH]1)c1ccccc1C(F)(F)F 587097312 ISVTYGZOYZFKAX-QMMMGPOBSA-N 325.721 4.782 0 1 EJAF Fc1ccc(/C=C/c2nc3cc(Cl)c(Cl)nc3[nH]2)c(F)c1 587148226 GUIPVDNNSXCBRS-DUXPYHPUSA-N 326.133 4.713 0 1 EJAF CC[C@]1(c2ccc([C@@H](C)OC)cc2)CC(=O)c2cc(C)cc(N)c2O1 587400328 MSEZPIJQDYWRKM-SPLOXXLWSA-N 339.435 4.555 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(Cc1ccc(C(C)C)cc1)[C@@H](C2)C3=O 587445654 LODDBMPRDAIFLU-PGRDOPGGSA-N 336.431 4.567 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1ccc(-c4ccccc4)s1)[C@@H](C2)C3=O 587450367 JTMCBFQSZIVVIY-YCRPNKLZSA-N 348.423 4.912 0 1 EJAF CCCCCn1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)n1 587513501 ATTCSKXHXAUPPI-FQEVSTJZSA-N 338.451 4.659 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2CC[C@@H](C)C2)N1 587818867 GBMRWSNGQGTPER-KALYDTEFSA-N 326.253 4.600 0 1 EJAF COc1cccc(-c2cc(O)cc(-c3nc4ccc(OC)cc4[nH]3)c2)c1 587933079 JLVONIZIJPLIJY-UHFFFAOYSA-N 346.386 4.620 0 1 EJAF c1ccc(C[C@@H](c2ccccc2)c2nc3cc4cn[nH]c4cc3[nH]2)cc1 587954915 CVDBUFCAJCJWLZ-SFHVURJKSA-N 338.414 4.814 0 1 EJAF O=C(c1ccccc1)c1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1 653849873 GMOKHFJBRPDKDT-UHFFFAOYSA-N 340.382 4.651 0 1 EJAF CCCCC[C@H](C)[C@H](C)C[C@H](C[C@@H]1CCCC(=O)O1)OC(C)=O 2356374179 PJIVBHBJYPHKBW-CIRFHOKZSA-N 326.477 4.647 0 1 EJAF O=C(Nc1ccccc1)N(CCc1nc2ccccc2[nH]1)C1CCCC1 4103228 BGDFRWLBVIGTQK-UHFFFAOYSA-N 348.450 4.582 0 3 EJAF CC[C@@H](CCCc1ccccc1OC)CCS(=O)(=O)C(C)(C)C 203473000 HNOYUYCQRZENQI-INIZCTEOSA-N 340.529 4.648 0 3 EJAF CC1CCC(n2c(-c3ccccn3)nc3cc(C(=O)O)ccc32)CC1 13588411 XRCPJMYYGNSJAJ-UHFFFAOYSA-N 335.407 4.548 0 1 EJAF Cc1ccccc1CCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1 13833002 NUZFETPXLPLJQF-WMZHIEFXSA-N 337.507 4.933 0 1 EJAF c1ccc(-c2ccc(CCc3nc(CC4CCCC4)c[nH]3)cc2)nc1 49069183 SARUJZSBTHIJFH-UHFFFAOYSA-N 331.463 4.990 0 1 EJAF O=N/C=C1/C=CC=CN1Cc1ccccc1CN1C=CC=C/C1=C\N=O 212555605 ULBKTADPXAKKJB-LRVMPXQBSA-N 346.390 4.673 0 1 EJAF CC(C)=CCC/C(C)=C\Cc1c(O)cc(O)c(C(=O)C(C)C)c1O 224511041 TXDNBNXWWCEVMG-ZROIWOOFSA-N 332.440 4.877 0 1 EJAF Cc1cc2[nH]c([C@H]3CCCN3Cc3ccc(Cl)cc3)nc2c(C)n1 587076673 NZUFLJMDRHSWEK-QGZVFWFLSA-N 340.858 4.565 0 1 EJAF CCC(=O)Cc1c(CC)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587099435 ILJZXNUZOOLDAI-UHFFFAOYSA-N 343.426 4.839 0 1 EJAF O=C1c2ccccc2-c2cc(-c3nc4ccccc4[nH]3)nc3cccc1c23 587107850 VRGUYKXBFMPDKI-UHFFFAOYSA-N 347.377 4.990 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C)c(C)cc1OC(F)F)O2 587381608 HBZVZPIUGKBCAP-QGZVFWFLSA-N 347.361 4.502 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1ccc(-c4cccc(C)c4)o1)[C@@H](C2)C3=O 587455109 IUMUSVUUSDQSSE-AOMKIAJQSA-N 346.382 4.752 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1c(Cl)cccc1OC)CC2=O 587461169 QBMVSTSGXPSJLQ-QGZVFWFLSA-N 346.810 4.713 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cccc3cnccc13)CC2=O 587489399 LXBCOCIFCQBORZ-FQEVSTJZSA-N 333.387 4.599 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCc3sc(Cl)cc31)CC2=O 587495531 OWKTYTBILUGZMJ-GOSISDBHSA-N 348.851 4.867 0 1 EJAF O=C1C[C@@H](c2ccnc(C(F)(F)F)c2)Oc2c1ccc1c2CCCC1 587508294 ONDRLYSZQQBBNQ-INIZCTEOSA-N 347.336 4.686 0 1 EJAF O=C1C[C@H](CCOCc2ccccc2)Oc2c1ccc1c2CCCC1 587521579 ILMLHNQBIRVMRA-SFHVURJKSA-N 336.431 4.506 0 1 EJAF CCOc1cc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)ccc1C 587778337 LYWOCCOFIVJAQB-UHFFFAOYSA-N 336.313 4.836 0 1 EJAF COc1ccc([C@H](O)[C@@H](C)c2nc3cc4ccccc4cc3[nH]2)cc1 587935212 HDWZMDDHDQUAOE-ZUOKHONESA-N 332.403 4.562 0 1 EJAF Fc1ccc2c(c1)C[C@H]1CCCN1[C@@H]2c1ccc(-c2nccs2)o1 963113685 ZJKYJUYMBLZHBZ-KDOFPFPSSA-N 340.423 4.652 0 1 EJAF CC[C@@]1([C@@H]2CCOC(C)(C)C2)NCCc2c(Cl)cc(Cl)cc21 963121537 MLXARTLTPOVMQE-XIKOKIGWSA-N 342.310 4.950 0 1 EJAF CC(C)=C[C@@H]1c2c(O)cc(C)cc2Oc2cc(C)c(C(=O)O)c(O)c21 2356501220 QTLLHGQURQYFIF-GFCCVEGCSA-N 340.375 4.617 0 1 EJAF Oc1ccc(C[C@@H]2CN=C(S)N2CCCCC2CCCCC2)cc1 15952972 GGUQPJAJDWJTCO-GOSISDBHSA-N 346.540 4.655 0 3 EJAF Clc1ccc(Nc2nnc(-c3nsc4ccccc34)o2)cc1 29321688 SFNZHOYDMJRNOR-UHFFFAOYSA-N 328.784 4.743 0 1 EJAF CC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)[C@H](c2ccccc2F)C1 203671491 GISUBSVFHZIIEU-KRWDZBQOSA-N 340.398 4.877 0 1 EJAF CC1(C)C=C(/C=C/C2=CC(C)(C)[N+](=O)C(C)(C)C2)CC(C)(C)N1O 377841241 CVPRJJHITNNDHD-MDZDMXLPSA-N 333.496 4.787 0 1 EJAF Cc1cnc2nc(-c3ccc(-c4ccc(C(=O)O)cc4C)cc3)[nH]c2c1 586880326 OFTWQSGPGQMZLL-UHFFFAOYSA-N 343.386 4.607 0 1 EJAF Cc1ccc(-c2ccc(-c3nc4c(Cl)ncc(F)c4[nH]3)cc2)o1 586902481 FKVQSMQIQIKRKL-UHFFFAOYSA-N 327.746 4.986 0 1 EJAF C[C@H](Sc1ncccn1)c1nc2cc(Cl)c(Cl)cc2[nH]1 586961683 KVUYMAFGIKZSRO-ZETCQYMHSA-N 325.224 4.513 0 1 EJAF Cc1ccc2nc(-c3nc(Br)sc3C3CC3)[nH]c2c1C 587011788 CSADWIGHRIJBCS-UHFFFAOYSA-N 348.269 4.943 0 1 EJAF Clc1cnc2[nH]c([C@H]3SCCc4sccc43)nc2c1Cl 587036428 BBZFVPLPGRYGGV-NSHDSACASA-N 342.276 4.705 0 1 EJAF Cc1cc(Cl)cc2nc(-c3ccc(N)cc3C(F)(F)F)[nH]c12 587095675 PYYRLHDVTCNBGI-UHFFFAOYSA-N 325.721 4.793 0 1 EJAF CC[C@@H]1CC(=O)Cc2nc3c(C)ccc4c3c(c21)-c1ccccc1C4=O 587101850 WMXCNQPQAQRXMG-CYBMUJFWSA-N 341.410 4.764 0 1 EJAF Fc1ccc(/C=C\c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c(F)c1 587150265 RFOMCQHKCRNEOT-RQOWECAXSA-N 328.215 4.568 0 1 EJAF Cc1nc2cccc3c2c(c1Cc1ccco1)-c1ccccc1C3=O 587205702 CZCCQMMHDKWKPM-UHFFFAOYSA-N 325.367 4.938 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(SC)s1)CC2=O 587494585 MLIYKUHFUDXXQV-CQSZACIVSA-N 334.462 4.835 0 1 EJAF O=C1C[C@H](Cc2cccc(Cl)c2)Oc2c1ccc1c2CCCC1 587500662 MZNYNEQJHMJRQK-INIZCTEOSA-N 326.823 4.795 0 1 EJAF CCn1c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)nc2ccccc21 587513520 BFYIRDPFCYOVIA-HXUWFJFHSA-N 346.430 4.642 0 1 EJAF CCN1CCc2cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)ccc21 587515488 SLDKEIDRELFVTG-JOCHJYFZSA-N 347.458 4.654 0 1 EJAF O=C(O)Cc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2cc(F)ccc12 587632365 ALWYWNTZVDBZMG-UHFFFAOYSA-N 338.165 4.908 0 1 EJAF Cc1cc(OCCc2c(C)[nH]c3c(C(=O)O)cccc23)ccc1Cl 587637957 HJMRTMBEARKMET-UHFFFAOYSA-N 343.810 4.758 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(Cc2ccccc2)N1 587813285 NYCNCPXTZUYLNT-XIKOKIGWSA-N 348.259 4.580 0 1 EJAF CC(C)C[C@H](C)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587821877 YKHYBYOZFRALHL-USBNGQNGSA-N 328.269 4.846 0 1 EJAF CCN1Cc2cc(OCc3cccnc3)ccc2-c2cccc(C)c21 1857766979 LLYPKPVTWQETDV-UHFFFAOYSA-N 330.431 4.976 0 1 EJAF COC(=O)[C@]1(C)CCC=C2[C@@H]1CC[C@@H](C)[C@@]2(C)CCC(C)=CCO 2356378300 FHDUTQINHATKQO-XRULBBBTSA-N 334.500 4.657 0 1 EJAF CC(C)=CCc1c(O)c(C)c2c(c1O)C(=O)C[C@@H](c1ccccc1)O2 6068749 BMEJCGKQLXCIJC-KRWDZBQOSA-N 338.403 4.621 0 1 EJAF biogenic CC(C)=CCC[C@]1(C)CCc2c(cc(O)c(C(=O)C(C)C)c2O)O1 13463016 AVDVVLYQVNLDRV-HXUWFJFHSA-N 332.440 4.767 0 1 EJAF biogenic C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC=C2c1cc[nH]n1 26986567 COZCGUYKODBSPO-FBPWQFGJSA-N 336.479 4.935 0 1 EJAF CC(C)CCCSc1ncc(C(=O)c2ccc(Cl)cc2)n1C 35995637 RYGBMLRTJMUJPU-UHFFFAOYSA-N 336.888 4.833 0 1 EJAF Clc1ccccc1CCNCC1CCN(CC2CCCCC2)CC1 45202506 LKQUALCADDFNDS-UHFFFAOYSA-N 348.962 4.764 0 1 EJAF COc1cccc(-c2cc3c(Nc4ccc(O)cc4)nccc3[nH]2)c1 74387086 GCPWELPDKZOKJP-UHFFFAOYSA-N 331.375 4.688 0 1 EJAF C[C@H](Sc1nc2c3ccccc3nc-2c(O)n1C)c1ccccc1 100705201 YDDOKSFSNRBJEY-LBPRGKRZSA-N 335.432 4.632 0 1 EJAF C[C@@H](NC(=O)[C@]1(C)C(C)(C)C1(Cl)Cl)c1ccc(Cl)cc1 103197143 YLQFONACDCMTAX-YMTOWFKASA-N 334.674 4.737 0 1 EJAF Cc1cccc(Nc2nccc(-c3ccc(Br)cc3)n2)c1 103300956 UBVJMMRGFSTHSB-UHFFFAOYSA-N 340.224 4.958 0 1 EJAF Nc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1F 299863286 KSXHRCBUKXKYBA-UHFFFAOYSA-N 347.349 4.917 0 1 EJAF O=C(c1cnc(Nc2ccc(F)cc2)s1)c1ccccc1Cl 473132746 VVGDYZAGZQTFBY-UHFFFAOYSA-N 332.787 4.910 0 1 EJAF COc1cc(-c2nc3ccc(O)cc3[nH]2)cc(Cl)c1OCC(C)C 587046356 OZVODQVHWLEDSU-UHFFFAOYSA-N 346.814 4.632 0 1 EJAF O=C(Cc1cc2c3c(cccc3n1)CC2)C12CC3CC(CC(C3)C1)C2 587212513 BQHAYCIGSPVRBI-UHFFFAOYSA-N 331.459 4.661 0 1 EJAF CCC[C@]1(CC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587357935 XCIMXDLHYUVAKL-QUCCMNQESA-N 328.383 4.839 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1F)(C1CCCC1)O2 587385076 LOODXXSTHFYZMX-NRFANRHFSA-N 339.410 4.767 0 1 EJAF C[C@H]1C[C@H](C)CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587602001 GPKXUVHTSBQBMN-GSBBWLAPSA-N 338.403 4.549 0 1 EJAF COc1ccc(C[C@@H](C)c2nc3cc(C)c(Cl)cc3[nH]2)cc1OC 587926138 IVJAJXOQARMURM-GFCCVEGCSA-N 344.842 4.888 0 1 EJAF Cc1c(F)ccc2c1[C@](C)([C@@H]1C[C@H]1c1ccc(Cl)cc1)NCC2 962095125 VVRFKERFYHGCLK-QKLQHJQFSA-N 329.846 4.952 0 1 EJAF C[C@]1([C@H]2C[C@H]3CC[C@H]2C3)c2ccsc2CCN1Cc1cccnc1 963001973 YLOPMUWGXGVLTP-WRGRXTPVSA-N 338.520 4.853 0 1 EJAF Cc1[nH]c(-c2ccnn2Cc2ccc(Cl)cc2)nc1-c1ccccc1 1857580369 VUYMXKCILHCBQS-UHFFFAOYSA-N 348.837 4.950 0 1 EJAF COc1ccccc1-c1ccc2ncnc(NCc3ccccc3)c2c1 4265812 CPBWXEOHSJYUEV-UHFFFAOYSA-N 341.414 4.918 0 1 EJAF CC[C@@]1(CC(=O)O)OCCc2c1sc1c(Cl)ccc(Cl)c21 13980190 BQBALBFCEWAXBB-HNNXBMFYSA-N 345.247 4.861 0 1 EJAF COc1ccc2c(c1)O[C@@H](c1ccc(Cl)cc1)C[C@@H]2n1ccnc1 89456159 OJGDRCGNIWYTLG-ZWKOTPCHSA-N 340.810 4.658 0 1 EJAF C[C@@H](c1ccc(C(C)(C)C)cc1)N1CCC2(CCC(=O)CC2)OC1=O 146105135 CXCWUNIXCCNIID-HNNXBMFYSA-N 343.467 4.769 0 1 EJAF CCc1cccc(CC)c1NC(=S)NC(=O)c1cccc(Cl)c1 146807990 PSYVPMQQANLKFE-UHFFFAOYSA-N 346.883 4.592 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@](C)(O)C[C@@H]21 169692490 KSGRDIFQZVURIF-WHSLLNHNSA-N 332.484 4.931 0 1 EJAF in-vitro C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC[C@H]2c1ncc[nH]1 253870044 KSFRRPAHIDJCHM-CCMMITDPSA-N 340.511 4.817 0 1 EJAF Cc1ccc2c3c(cc(-c4ccc(F)cn4)nc13)-c1ccccc1C2=O 586997549 SPGOEXRICARZIT-UHFFFAOYSA-N 340.357 4.956 0 1 EJAF CCN(CC)CCc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 586997965 WYSKYHUBTNVWIS-UHFFFAOYSA-N 344.458 4.639 0 1 EJAF Cc1ccc2c3c(cc(C4CCOCC4)nc13)-c1ccccc1C2=O 587102230 UCWMHOPMKRVALO-UHFFFAOYSA-N 329.399 4.649 0 1 EJAF O=C1c2ccccc2-c2cc(-c3ncccc3F)nc3cccc1c23 587103250 JMROYNBVBXLTEE-UHFFFAOYSA-N 326.330 4.647 0 1 EJAF Cc1cc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c2cc1Cl 587165048 KRUGXECFZHQQTB-UHFFFAOYSA-N 340.789 4.576 0 1 EJAF O=C(/C=C\c1nc2cc3ccccc3cc2[nH]1)Nc1ccc(F)cc1 587166890 JQEJMZUEROHDCY-KTKRTIGZSA-N 331.350 4.507 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](/C=C/c2ccccc2)N1 587817457 CEGANNOSKCXNRS-UOBUPKPESA-N 346.243 4.877 0 1 EJAF COc1cc(C2(c3nc4cc(Cl)c(F)cc4[nH]3)CC2)ccc1C 587925723 CSNBBPWQXCTICJ-UHFFFAOYSA-N 330.790 4.752 0 1 EJAF c1ccc2c(c1)[C@@H]1CC(c3ccoc3)(c3ccoc3)[C@H]2c2cccc[n+]21 6229 PRRZGMSIGMHVJD-FCHUYYIVSA-N 340.402 4.585 0 1 EJAF FC(F)(F)c1ccccc1[C@@H]1SCC2=Nc3ccccc3CN21 6003076 UIUTUUHQASDMSE-INIZCTEOSA-N 334.366 4.997 0 1 EJAF CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1OC(=O)C[C@@H]1Sc1ccccc1 17194510 XGLWGCATXFVQIR-SORZXXQLSA-N 348.508 4.898 0 1 EJAF Cc1c(OCC(C)C)ccnc1CSc1nc2ccccc2o1 27433976 MFXYZAKOZBSTMJ-UHFFFAOYSA-N 328.437 4.858 0 1 EJAF Fc1ccc(CC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1F 28123486 BYOZYNWKWFGMSX-SZPZYZBQSA-N 348.396 4.992 0 1 EJAF c1c[nH]c(-c2ccc(-c3cc4cc(-c5ncc[nH]5)ccc4o3)cc2)n1 34815246 ZLOMRPDNWYYNMH-UHFFFAOYSA-N 326.359 4.880 0 1 EJAF O=C1Nc2ccc(Cl)cc2[C@@]12C[C@@H]2c1cc2ccccc2s1 34817125 IXHXIWZEMWPUHQ-FZKQIMNGSA-N 325.820 4.932 0 1 EJAF CCOc1cccc2c(NCCc3ccc(C(C)(C)C)cc3)ncnc12 43071179 QRYZSKJAIXNCNH-UHFFFAOYSA-N 349.478 4.981 0 1 EJAF CCN(CC)CCCC[C@H](C)Nc1cc(OC)cc2c(C)ccnc12 84688632 TZHJISOLDDXYLL-KRWDZBQOSA-N 343.515 4.864 0 1 EJAF CC(C)CSc1ccc(C(=O)Nc2ccc(Cl)nc2)cc1F 84759320 NUEYNUCOVOZUMM-UHFFFAOYSA-N 338.835 4.875 0 1 EJAF CC1(C)CCc2c(c3ccccc3c3nc(-c4cccnc4)[nH]c23)O1 95576203 NSXGBRWAHMDSRX-UHFFFAOYSA-N 329.403 4.882 0 1 EJAF C[C@@]1(Cc2ccccc2)COc2cc(C(=O)NC3CCCCC3)ccc21 140377323 HSCASUFRAKWXOY-HSZRJFAPSA-N 349.474 4.642 0 1 EJAF CN1C(=O)C[C@@]2(C)C1=CC[C@H]1[C@@H]3CC=C(c4cccnc4)[C@@]3(C)CC[C@@H]12 144197110 QKSLONGWKGAISO-SSNFMEOTSA-N 348.490 4.673 0 1 EJAF CC[C@@H](Oc1ccc(C)cc1)c1nnc(Nc2ccc(F)cc2)o1 169702788 QQICFCDBBYSYCV-MRXNPFEDSA-N 327.359 4.791 0 1 EJAF CC(=O)O[C@H]1[C@H]2C(C)=CC=C[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@]2(O)C(C)C 238731868 WCKXPHIESPABID-GPHILITQSA-N 346.511 4.654 0 1 EJAF Cc1csc(SCc2ccc(-c3nc4ncccc4[nH]3)cc2)n1 587022416 WVISOCHRPWJLMH-UHFFFAOYSA-N 338.461 4.682 0 1 EJAF FC(F)(F)c1cc2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c2cn1 587085002 MEMFJMMMMXAJJM-UHFFFAOYSA-N 348.715 4.845 0 1 EJAF Cc1cc2[nH]c(-c3ccccc3C(=O)c3ccc(F)cc3)nc2c(C)n1 587163637 QBZNMEGYFYRVLO-UHFFFAOYSA-N 345.377 4.612 0 1 EJAF COc1ccc(NC(C)(C)c2nc3cc(Cl)cc(C)c3[nH]2)cc1 587201207 JYTVZWKNEMRXEK-UHFFFAOYSA-N 329.831 4.881 0 1 EJAF O=C1C[C@H](Cc2ccccc2Cl)Oc2c1ccc1c2CCCC1 587502681 DJCALEOHBWCFAE-HNNXBMFYSA-N 326.823 4.795 0 1 EJAF COc1cc(F)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(F)c1 587506702 OJYUJJUXUUKGBY-SFHVURJKSA-N 344.357 4.559 0 1 EJAF Cc1cc2[nH]c(-c3cc(OCc4ccccc4)ccc3O)nc2c(C)n1 587782892 RPULIZQPXUKZHK-UHFFFAOYSA-N 345.402 4.526 0 1 EJAF CC(C)/C=C/[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587816675 ZSPFNFICWLTIEN-QHHHISRISA-N 326.253 4.550 0 1 EJAF O=C(Nc1ccccc1Cl)n1nc2cc1Oc1ccc(F)cc1-2 587873835 JUNZLLPUHVOIPT-UHFFFAOYSA-N 329.718 4.529 0 1 EJAF COc1ccc(CCCc2nc3cc(C)c(Cl)cc3[nH]2)c(OC)c1 587928541 JESHXPJGRHIYFK-UHFFFAOYSA-N 344.842 4.717 0 1 EJAF COc1cc2c(cc1OC)[C@H](C1=CC[C@H]3C[C@@H]1C3(C)C)N(C)[C@H](C)C2 962634567 KSPRRHBRMXCTEZ-YCNDBHRSSA-N 341.495 4.614 0 1 EJAF CC(C)=CCCC(C)=CC[C@]12CCN(C)[C@@H]1Nc1cccc(O)c12 2356339846 YXIHGJWSWBHRIE-LEWJYISDSA-N 326.484 4.800 0 1 EJAF CC(=O)Nc1oc(-c2cc3ccccc3cc2O)nc1-c1ccccc1 24456 RLYVBHARZJDPAR-UHFFFAOYSA-N 344.370 4.826 0 1 EJAF CN1Cc2ccccc2[C@H](c2ccccc2)N=C1COc1ccccc1 13600231 MYIYFLFPWMHKLT-QHCPKHFHSA-N 342.442 4.699 0 1 EJAF O=C(O)CCc1nc(-c2ccc(Cl)cc2)oc1-c1ccsc1 27075864 BFKWYOQLLUOKRA-UHFFFAOYSA-N 333.796 4.741 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@]5(CCC(=O)O5)CC[C@]34C)[C@@H]1CCC2=O 38330359 MPAVXAYGGRRTRK-DKIPSCIZSA-N 344.495 4.674 0 1 EJAF CCSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccc(F)cc2)O1 49784971 CBOPNSRBBJCEGV-ZCNNSNEGSA-N 346.467 4.687 0 1 EJAF CC(C)(C)CC[C@]1(C(=O)c2ccc(Cl)c(Cl)c2)CCNC1 58592042 IYHIZUCENFBTJG-KRWDZBQOSA-N 328.283 4.982 0 1 EJAF COc1ccc(CC(=O)N2c3ccccc3Oc3ccccc32)cc1 72108941 UDRNIFRRUBTXSV-UHFFFAOYSA-N 331.371 4.708 0 1 EJAF Cc1ccc(SCc2nc3ccc(Br)nc3[nH]2)c(C)c1 586962941 COFJXMNKLQKKFU-UHFFFAOYSA-N 348.269 4.630 0 1 EJAF Cc1ccc2c(ccc3nc([C@@H]4SCCc5sccc54)[nH]c32)n1 587037340 UBPCXUZQAUUAEG-QGZVFWFLSA-N 337.473 4.860 0 1 EJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3nc(Cl)c(Cl)cc3[nH]2)n1 587079180 HJBSJRSWLLBDCN-ZCFIWIBFSA-N 344.633 4.753 0 1 EJAF CC1(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)CC1 587351959 HXFUQCGFLWBTTH-RXVVDRJESA-N 340.394 4.839 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1-c1ccccc1)O2 587405587 MISJRLQEDSWXQV-NRFANRHFSA-N 329.399 4.951 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(C(F)F)cc1)CC2=O 587465337 HOHQIYAGZXRCFG-QGZVFWFLSA-N 332.346 4.989 0 1 EJAF Cc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587603141 MVMINASVYDBWHJ-SIKLNZKXSA-N 346.382 4.578 0 1 EJAF CC/C=C/CC[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587821946 YXGSAWLPVAXNRY-ONKJVTDKSA-N 326.253 4.910 0 1 EJAF c1ccc2c(c1)CC[C@H](CN1CCC3(CCc4ccccc43)CC1)C2 653741282 YJMRQGRZSJFPFQ-IBGZPJMESA-N 331.503 4.772 0 1 EJAF Fc1cccc2c1CCN([C@H]1CCSC1)[C@]21C=C(Cl)CCC1 962703140 HVMKYQWYRZXMGZ-KBXCAEBGSA-N 337.891 4.691 0 1 EJAF C[C@]1(c2cccc(Nc3ccccc3)c2)NCCc2ccc(O)cc21 963342724 SHLUHAFNUUVJQT-JOCHJYFZSA-N 330.431 4.545 0 1 EJAF O=C(O)CCCCC=CCCCCCC[C@@H](O)CCCCCCO 2356692336 RTOHUYBUWGAMAI-LJQANCHMSA-N 342.520 4.832 0 1 EJAF O=CNc1cc(-c2cccc(F)c2)cn2c(-c3ccc(F)cc3)cnc12 61895491 VVAPXAOATANTGG-UHFFFAOYSA-N 349.340 4.515 0 3 EJAF COc1ccc2c(=O)c(-c3ccc(OCC=C(C)C)cc3)coc2c1 3984041 HVGQBDGAJOAKIO-UHFFFAOYSA-N 336.387 4.814 0 1 EJAF biogenic CN(C)[C@H](CN(Cc1ccccc1)c1ccccc1)c1ccccc1 5140484 MRTPRCJCZAOEQE-HSZRJFAPSA-N 330.475 4.996 0 1 EJAF CC(=O)CCCCCCCCCC[C@H]1CC[C@@H](OC(C)=O)[C@@H](C)N1 13384074 AACOWOOKWQCRBQ-YZGWKJHDSA-N 339.520 4.549 0 1 EJAF biogenic,in-vitro Cc1ccc(C[C@H](c2cccc3ccccc23)P(=O)(O)O)cc1 29480204 NIDFTTTZJFZHPW-LJQANCHMSA-N 326.332 4.610 0 1 EJAF COc1cccc(Nc2cc(C(F)(F)F)nc(-c3ccccc3)n2)c1 34029569 CEDVMKWHSKOBMU-UHFFFAOYSA-N 345.324 4.915 0 1 EJAF O=C(O)c1cc(-n2c(-c3ccccc3)cc3ccccc32)ccc1O 39194411 BBRUCTQNZICRDT-UHFFFAOYSA-N 329.355 4.701 0 1 EJAF CCOC(=O)C1=C(C)Nc2ccccc2S[C@@H]1c1ccc(F)cc1 43010978 DTIHFHAVWZYOGH-GOSISDBHSA-N 343.423 4.922 0 1 EJAF CC(=O)c1cccc(-c2nccc3[nH]nc(-c4cccc(F)c4)c23)c1 74388495 SCUXZDBCSCZQAX-UHFFFAOYSA-N 331.350 4.634 0 1 EJAF CCN(CC)CCC[C@H](C)Nc1cc(-c2cc(C)ccc2C)ncn1 82161945 QOIURXMMIJGJSH-SFHVURJKSA-N 340.515 4.683 0 1 EJAF CC[C@@H](COC1C[C@@H]2CC[C@@H](C1)N2C)Sc1ccc(Cl)cc1 100798628 JIEBINWHNMRBRY-ZOBUZTSGSA-N 339.932 4.853 0 1 EJAF C1=C(c2cnc3ccccc3c2)C[C@H]2C[C@@H]1N(Cc1ccccc1)C2 195395220 MRDJPLTWNMBIIG-AVRDEDQJSA-N 326.443 4.913 0 1 EJAF Cc1cc(F)c2[nH]c(Cc3nc(-c4ccsc4)oc3C)nc2c1 587027652 YWJPMVSMOWKZEO-UHFFFAOYSA-N 327.384 4.626 0 1 EJAF Cc1c(C2CCNCC2)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587095846 BWAANUWFAWRBRA-UHFFFAOYSA-N 342.442 4.530 0 1 EJAF Cc1ccc2c3c(c4c(nc13)-c1ccncc1CC4)-c1ccccc1C2=O 587097572 RFVOTESQCGWHQQ-UHFFFAOYSA-N 348.405 4.915 0 1 EJAF Cc1ccc2c3c(c4c(nc13)[C@]1(C)C[C@H]1CC4)-c1ccccc1C2=O 587100595 LSNHLGIHGGKWCX-JCQPUDPBSA-N 325.411 4.978 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c(Cl)[nH]c3ccccc13)O2 587383429 WQEWTYWZGUWWON-LJQANCHMSA-N 340.810 4.593 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)([C@]1(C)CCC(C)=C(C)O1)CC2=O 587485294 VAUJTSNRYOQMED-LEWJYISDSA-N 344.451 4.932 0 1 EJAF COc1cccc([C@H](C)Cc2nc3c(Cl)cnc(Cl)c3[nH]2)c1 587930551 JRBPHVZMXMANCK-SECBINFHSA-N 336.222 4.620 0 1 EJAF Cc1ccc(C)c(Cc2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)c1 587959733 TYRJCRNENSSHMM-UHFFFAOYSA-N 342.446 4.602 0 1 EJAF C[C@@]1([C@@H]2C[C@H]3CC[C@H]2C3)c2ccsc2CCN1Cc1cccnc1 963001971 YLOPMUWGXGVLTP-OQKHSGFDSA-N 338.520 4.853 0 1 EJAF Clc1ccc(CNC[C@@H]2C[C@H]2c2nc3ccc(Cl)cc3[nH]2)cc1 1857564643 QCPROCKSAOSWNY-SWLSCSKDSA-N 346.261 4.763 0 1 EJAF C=CC1=C(C)[C@@H]2CC(=O)[C@@H]3[C@](C)(COC(C)=O)CCC[C@]3(C)[C@@H]2CC1 2356332869 JYJGTUSFOKBNMA-QRKBLAFPSA-N 344.495 4.864 0 1 EJAF COc1ccc(Nc2nnc(-c3nsc4ccccc34)s2)cc1 1633454 VOMGKFAJFZVWKH-UHFFFAOYSA-N 340.433 4.567 0 1 EJAF CC(C)CN1C(=O)CS[C@@H]1c1cccnc1-c1ccc(Cl)cc1 28819682 PQYSVJSMZXICGV-GOSISDBHSA-N 346.883 4.632 0 1 EJAF C[C@H](c1cccnc1F)c1c(CCN(C)C)sc2ccccc12 35941737 KLFVGKSTNOVPOR-CYBMUJFWSA-N 328.456 4.691 0 1 EJAF Cc1ccccc1-c1nnc(C2(c3ccc(Cl)cc3)CCC2)n1C 38493463 BIRQMROLZMWVQO-UHFFFAOYSA-N 337.854 4.914 0 1 EJAF CCCOc1cc(N2CC3=C(CCCC3)C2=O)c(Cl)cc1Cl 103210146 AIACJGQRMXXVBM-UHFFFAOYSA-N 340.250 4.999 0 1 EJAF CC[C@H]1O[C@@H]2c3ccccc3[C@@H](C)O[C@@H]2[C@H]1OCc1ccccc1C 103281948 SRHJEZROCXUXPN-IZJVMPCUSA-N 338.447 4.890 0 1 EJAF Cc1nc(-c2ccc(NCc3c(F)cc(F)cc3F)nc2)c(C)s1 207721050 QRAYKBORSDIEEO-UHFFFAOYSA-N 349.381 4.851 0 1 EJAF O=C1C[C@@H](Sc2ccccc2)N1C(=O)Nc1cccc2ccccc12 299867087 PVERZFQCHXTPSU-LJQANCHMSA-N 348.427 4.722 0 1 EJAF CC(C)(Cl)c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 587008623 PWENPMAFGKUBBF-UHFFFAOYSA-N 341.558 4.818 0 1 EJAF CC[C@H](C)n1cc(Cl)c(-c2nc3c4c(ccc3[nH]2)CCCC4)n1 587079570 KXSTYSGZGNCYGO-NSHDSACASA-N 328.847 4.930 0 1 EJAF Clc1nc(-c2nc3cnc4ccccc4c3[nH]2)cc2ccccc12 587086244 YTZGTVRCLCQGRL-UHFFFAOYSA-N 330.778 4.980 0 1 EJAF O=C1C[C@@H](c2ccoc2Br)Oc2c1ccc1c2CCCC1 587500455 WXHNWKVWKWQTCP-HNNXBMFYSA-N 347.208 4.627 0 1 EJAF Cc1cccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587604807 YVDBUYFLPKDAIC-SIKLNZKXSA-N 346.382 4.578 0 1 EJAF Cc1ccsc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587841423 BFTXBEYDSPEERL-LKFCYVNXSA-N 340.261 4.582 0 1 EJAF Nc1ccc(-c2ccc3nc(CC4CCCCCC4)[nH]c3c2)cc1N 587960696 LZRNOIAAIYFULL-UHFFFAOYSA-N 334.467 4.907 0 1 EJAF Cc1ccc(OCCCC(=O)Nc2ncc(Cl)s2)cc1Cl 1857551680 QCYOLVIMQJHHJI-UHFFFAOYSA-N 345.251 4.556 0 1 EJAF CC(C)(C)c1cc(/C=C2\C=c3ccccc3=C2O)cc(C(C)(C)C)c1O 1857576205 DOWQKFUFPMCDPZ-GZTJUZNOSA-N 348.486 4.531 0 1 EJAF Cc1ccc2c(c1O)[C@]1(C)CC[C@H]3[C@@](C)(CCC[C@@]3(C)CO)[C@H]1C2 2356657702 QLLVZMNPEACNBC-LQDXOGNASA-N 328.496 4.729 0 1 EJAF Cc1cccc(CNc2nc3cnc(-c4cccc(F)c4)cc3n2C)c1 74387438 YKZHRNKSUDQYKJ-UHFFFAOYSA-N 346.409 4.695 0 3 EJAF CC[C@]1(CC(=O)O)OC[C@@H](Cc2ccccc2)c2c1[nH]c1ccccc21 5544 BUUODSZYUAZDIF-OPAMFIHVSA-N 349.430 4.604 0 1 EJAF in-man c1cc(OCCCN2CCCCC2)cc(-c2cc3ccccn3c2)c1 1909669 KZIHNKMXDXWZJQ-UHFFFAOYSA-N 334.463 4.861 0 1 EJAF COc1cc(Sc2c(C)[nH]c3ccccc23)cc(OC)c1OC 28651286 WCNQVCLIDIFKRF-UHFFFAOYSA-N 329.421 4.653 0 1 EJAF Clc1ccsc1-c1nc(CNC2C3CC4CC(C3)CC2C4)co1 72185242 WJWVQBDTSZIWSB-UHFFFAOYSA-N 348.899 4.971 0 1 EJAF CCCCCn1c(-c2ccccc2)nc2c(NCC(C)C)ncnc21 82177776 SYLDDZKCQLASMY-UHFFFAOYSA-N 337.471 4.751 0 1 EJAF CO[C@@]1(C)C[C@]23CC[C@H]4[C@@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 85956421 VYVVNCBNYVCVGC-BSHMEKIXSA-N 334.500 4.889 0 1 EJAF endogenous,in-man C[C@H](CC[C@H]1C(C(=O)O)=CC[C@H]2C(C)(C)CCC[C@@]21C)CC(=O)O 85994207 OBXWSWFYVFDJJH-WJCADGGCSA-N 336.472 4.741 0 1 EJAF CN1[C@H]2CC[C@@H]1C[C@H](O[C@@H](c1ccccc1)c1ccc(F)cc1)C2 103269388 UZEZLUPDWQLMSD-BQJUDKOJSA-N 325.427 4.557 0 1 EJAF COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc4occc4c(C)c3CC[C@@H]12 136564403 ZWGUMZQPAPPDMV-NRSPTQNISA-N 326.436 4.925 0 1 EJAF Cc1ccc2c3c(cc(-c4cccnc4F)nc13)-c1ccccc1C2=O 586995050 DMGOVMUVDOXPHS-UHFFFAOYSA-N 340.357 4.956 0 1 EJAF Cc1c(Br)ccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c12 587089917 IRESMQXHZXUHGD-VIFPVBQESA-N 345.521 4.557 0 1 EJAF O=C1c2ccccc2-c2cc(CCC(F)(F)F)nc3cccc1c23 587103098 BLKXWWZCOOXBHW-UHFFFAOYSA-N 327.305 4.941 0 1 EJAF FC(F)(F)c1ccccc1Cc1nc2cc(Cl)nc(Cl)c2[nH]1 587106245 HKRYKIBSURFZKQ-UHFFFAOYSA-N 346.139 4.874 0 1 EJAF O=C(Nc1cccc(-c2nc3cccc(F)c3[nH]2)c1)c1ccc(F)cc1 587164133 WXXJOYYYNFUHPJ-UHFFFAOYSA-N 349.340 4.760 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(c1cccc(C(C)(C)C)c1)[C@@H](C2)C3=O 587445670 MBZDYYUDALPTRN-JTSKRJEESA-N 336.431 4.656 0 1 EJAF COc1cc2c3c(c1)O[C@]1(C[C@@H](C)C[C@H](c4ccccc4)C1)[C@@H](C2)C3=O 587447120 LREKVHPEERUXAF-YFQJHWOPSA-N 348.442 4.785 0 1 EJAF COc1cc2c3c(c1)O[C@](c1ccc(Cl)s1)(C(C)C)[C@@H](C2)C3=O 587453941 VJCIMUXHHXQURO-KPZWWZAWSA-N 348.851 4.709 0 1 EJAF O=C1CC2(CCN(c3ccccc3)CC2)Oc2c1ccc1c2CCCC1 587513854 LJFULHKTDUCAFR-UHFFFAOYSA-N 347.458 4.570 0 1 EJAF COc1ccc(CC[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587521866 CWUPOKXFULZJGL-SFHVURJKSA-N 336.431 4.541 0 1 EJAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3cc(C(C)(C)C)ccc3[nH]2)cc1 587783989 CHFPHJHESQWZHL-IAGOWNOFSA-N 348.446 4.804 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2C[C@H]3CC[C@H]2C3)N1 587823584 QGBMBYAUFQLGIF-OFQAXXNZSA-N 338.264 4.600 0 1 EJAF Cc1cccnc1[C@@H]1CCC[C@]2(C1)NCCc1cc(Cl)ccc12 963392055 XNXCEBAIXRRPCW-OXQOHEQNSA-N 326.871 4.742 0 1 EJAF COc1ccccc1Cc1c(-c2ccccc2)nc2ccc(C)cn12 199364046 RENAKQYJZHHIKT-UHFFFAOYSA-N 328.415 4.909 0 3 EJAF CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2ccccc2)n1 253255 HPLMNCNOXZFBBD-UHFFFAOYSA-N 334.423 4.814 0 1 EJAF O=C(O)c1cc2c([nH]c3ccccc32)c(-c2c[nH]c3ccccc23)c1O 14658854 UPORVYGDZIGCGB-UHFFFAOYSA-N 342.354 4.873 0 1 EJAF biogenic CCCCC[C@@H](O)c1cccc(OCc2ccc(C(=O)O)cc2)c1 25986058 YLKOTXIXPRBEMV-LJQANCHMSA-N 328.408 4.578 0 1 EJAF C[C@@H]1CCN(c2ccc(N)cc2C(=O)c2ccc(Cl)cc2)C[C@@H]1C 29321698 ABNKAKWWMJPJRC-KGLIPLIRSA-N 342.870 4.636 0 1 EJAF CCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccc(C)cc1 40897742 OIWASXVAEWLAKV-GOSISDBHSA-N 326.827 4.736 0 1 EJAF CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C/CO)CC[C@@H]12 72105348 ULWPFRRVBLSYOS-AAFILSKJSA-N 326.480 4.729 0 1 EJAF CC[C@@H]1CCCCN1c1cc(Oc2cccc3cccnc23)ncn1 82067379 ITFUWMDDVJZZAE-MRXNPFEDSA-N 334.423 4.586 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1[C@@H]2C=C(C)C[C@H]1O 95618761 DJCKLUPKZRLTPE-WRWLIDTKSA-N 330.468 4.707 0 1 EJAF world CCCc1nc(N2CCC(C)CC2)nc2c1Nc1ccccc1S2 98083861 BSRCTCMREBPJCR-UHFFFAOYSA-N 340.496 4.874 0 1 EJAF CC(C)(C)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1 114879708 LPNHRDRHDGGUKJ-UHFFFAOYSA-N 335.329 4.592 0 1 EJAF COc1cc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)cc(Cl)c1O 587045698 CMMDJMCYKAXCBH-UHFFFAOYSA-N 330.815 4.895 0 1 EJAF Cc1cc2nc(-c3cn(-c4ccc(Cl)cc4)nc3C)[nH]c2cc1C 587075147 COVRZEWFWMLMHW-UHFFFAOYSA-N 336.826 4.994 0 1 EJAF CCc1ccc2nc(-c3ccnc(SCC(F)(F)F)c3)[nH]c2c1 587091835 PGKMOYHAQYKYKW-UHFFFAOYSA-N 337.370 4.842 0 1 EJAF Cc1cc(F)c2[nH]c(-c3cc4cnccc4nc3C(F)(F)F)nc2c1 587115768 ANJOHANWXCQXMM-UHFFFAOYSA-N 346.287 4.639 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Cl)cc1F)(C(C)C)O2 587385956 RRSBTDRSTPLIAP-LJQANCHMSA-N 347.817 4.886 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1ccccc1-c1ccsc1)[C@@H](C2)C3=O 587454626 ZHHVWEXEDUUHAU-LAUBAEHRSA-N 348.423 4.912 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccccc1C(F)F)CC2=O 587465023 FCYBASVGMAMLBF-QGZVFWFLSA-N 332.346 4.989 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](c2ccccc2)[C@@H]1C 587485981 WMQPCONFXBBBKF-OHOGDBNVSA-N 336.431 4.872 0 1 EJAF CCC[C@]1(c2ccc(N)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587512412 XJVOEJWJRMKIBH-JOCHJYFZSA-N 335.447 4.808 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@H]3C[C@]32C)N1 587820554 AJZFWLCZPWHBJI-AYCDNXFUSA-N 338.264 4.528 0 1 EJAF COc1cccc([C@H](C)Cc2nc3cc(Cl)c(F)c(F)c3[nH]2)c1 587930462 INEKEXNAALRYSR-SECBINFHSA-N 336.769 4.849 0 1 EJAF COC(=O)c1cc(Cl)c2[nH]c(/C=C(\C)C3CCCCC3)nc2c1 587967102 HCAYYSSOURVSQF-DHZHZOJOSA-N 332.831 4.987 0 1 EJAF CC(=O)Nc1ccc2c(-c3ccc(C(F)(F)F)cc3)ccnc2c1O 1857600012 UQZPTSATWFGAGJ-UHFFFAOYSA-N 346.308 4.585 0 1 EJAF COC(=O)C[C@H](C)CC[C@@]1(C)[C@@H]2CCC=C(CO)[C@]2(C)CC[C@H]1C 2356634745 KSEUGVMTHDTTFW-VSHGRSIOSA-N 336.516 4.737 0 1 EJAF CC(C)(C)C(=O)c1c(N)[nH]c(C(=O)c2ccccc2)c1-c1ccccc1 199709757 JTAHPNRWPXXNIO-UHFFFAOYSA-N 346.430 4.724 0 3 EJAF CC(C)=CCOc1cc2c(c(O)c1C)C(=O)C[C@@H](c1ccccc1)O2 13334941 RTCJUJCOIMYDTP-SFHVURJKSA-N 338.403 4.752 0 1 EJAF biogenic O=C(O)c1cc2c(F)cccc2n1Cc1ccc(Cl)c(Cl)c1 13588880 RYKBAXLGJFVKHU-UHFFFAOYSA-N 338.165 4.834 0 1 EJAF CC(C)(C)c1cnc(CSc2cnc(Nc3ccncc3)s2)o1 26750406 GXAMBYHREJMOKQ-UHFFFAOYSA-N 346.481 4.860 0 1 EJAF CC(C)(C)c1ccc(SC[C@H](c2c[nH]cn2)C2CCNCC2)cc1 64553534 VGVKTKUHIJKMHS-SFHVURJKSA-N 343.540 4.583 0 1 EJAF CCCCc1ccc(-c2nc(CNCCCN(CC)CC)co2)cc1 72185974 HNPOTBQFWMGCJF-UHFFFAOYSA-N 343.515 4.506 0 1 EJAF CC(C)(C)[C@H](O)c1nnc(Nc2cc(C(F)(F)F)ccc2F)s1 82078302 YIIQGWNLAPBAAU-SNVBAGLBSA-N 349.353 4.519 0 1 EJAF Cc1cccc(-c2nc(N3CCCCC3)ncc2-c2nc(C)c(C)o2)c1 82173311 RNJLTNRHZAKRFZ-UHFFFAOYSA-N 348.450 4.714 0 1 EJAF O[C@@H](CSc1ccc2ccccc2c1)Cn1ccc2ccccc21 84703709 GLDXOCWHGGKCRK-LJQANCHMSA-N 333.456 4.948 0 1 EJAF O=C(/C=C/c1cccc(F)c1)Nc1ccnc2cc(Cl)ccc12 84710775 XBQRYXQEDNEHKO-QPJJXVBHSA-N 326.758 4.679 0 1 EJAF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@H](CC[C@H]21)[C@@](C)(O)C3 85956383 AELNFENJKQXLPW-SAEBETIVSA-N 348.527 4.713 0 1 EJAF in-man Fc1ncc([C@@H]2C[C@@H]3CC[C@@H]2N3)cc1-c1ccc(Cl)c(Cl)c1 100060634 MSKFDCSXYJKRMY-MKBNYLNASA-N 337.225 4.802 0 1 EJAF Cc1c(-c2nc3cc(F)c(F)cc3[nH]2)cc(-c2ccc(F)cc2)n1C 587166144 NMDFGTCXWYANJV-UHFFFAOYSA-N 341.336 4.961 0 1 EJAF CCO[C@H](C)c1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587399411 ISDBMEYVOKCFJI-SPLOXXLWSA-N 339.435 4.555 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc3ccccc3c1O)CC2=O 587481088 MISXTLGFQCXHNX-FQEVSTJZSA-N 348.398 4.910 0 1 EJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1CCC1CCCC1 587604422 WNIIEBXIRKIIJB-PKOBYXMFSA-N 338.403 4.693 0 1 EJAF C[C@@H](c1ccccc1)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587819380 MDKNOAKPUBXCSY-SOZUMNATSA-N 348.259 4.967 0 1 EJAF CCCCc1ccc(-c2nc(C)c(-c3ccn4ncnc4n3)s2)cc1 653813313 OWLKUFLWWWEMSA-UHFFFAOYSA-N 349.463 4.566 0 1 EJAF CCOc1cccc2[nH]cc([C@@H]3N[C@@H]4CC[C@@H]4c4ccc(OC)cc43)c12 962997113 QNLCOQXGEKTTPB-YBOAYWMSSA-N 348.446 4.514 0 1 EJAF CC(C)[C@]1(c2ccc(F)cc2)c2ccc(F)cc2C[C@H]2CCCN21 963092542 KVWZCXQFBPDERV-CTNGQTDRSA-N 327.418 4.885 0 1 EJAF C[C@H](Cc1c[nH]c2ccccc12)NCc1ccc(-c2ccc(O)cc2)o1 1857543482 WYCCDNAEQOSMTB-OAHLLOKOSA-N 346.430 4.854 0 1 EJAF CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1C(O)(C1=CCCC1)C1=CCCC1 1654882 OBVRINWDSAUMTD-ROUUACIJSA-N 347.499 4.632 0 1 EJAF COc1c(C(C)C)cc2c(c1O)[C@@H]1[C@H](C(=O)O)CCC(C)(C)[C@@H]1CC2 13302781 LGAMCBOKOMIWEL-FRFSOERESA-N 346.467 4.691 0 1 EJAF biogenic C[C@@H](C1=C(CCN(C)C)Cc2ccc(Cl)cc21)c1ccccn1 13493458 LQOJFNRTYZDTBR-CQSZACIVSA-N 326.871 4.800 0 1 EJAF CC[C@@H]1CCC[C@@]23CCN(CC4CCC4)[C@@H](Cc4ccc(O)cc42)[C@H]13 29478862 CYFYRIVKNQIWBN-LMDOGRNLSA-N 339.523 4.887 0 1 EJAF OCc1cc(Br)c(-c2ccc(O)cc2)c(-c2ccoc2)c1 35876270 VXUYUWOEWFNCIK-UHFFFAOYSA-N 345.192 4.574 0 1 EJAF in-vitro CCCCNc1ncc(-c2nc(C)c(C)o2)c(-c2ccc(F)cc2)n1 82164007 YXDOJGVOMXQEPU-UHFFFAOYSA-N 340.402 4.767 0 1 EJAF CN1[C@H]2CC[C@@H]1C[C@@H](O[C@H](c1ccccc1)c1ccc(F)c(F)c1)C2 100834223 JBEBJQXFPAMUCH-BMQTXXJKSA-N 343.417 4.696 0 1 EJAF CC(C)(C)[C@@H](c1ccccc1)[C@@H]1C(=O)O[C@@H]2CCCCCC[C@@H]2C1=O 169714834 LJCFYBJNJHFGQX-RDGPPVDQSA-N 342.479 4.897 0 1 EJAF C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N)CC[C@]4(C)[C@@H]3CC[C@]12C)N(C)C 255234650 MJGLREGOLPEPID-LESZLBEPSA-N 346.603 4.923 0 1 EJAF Clc1ccc(-c2nc3c(Cl)ncc(Cl)c3[nH]2)nc1Cl 587084214 JQQPYKBDSSMBMU-UHFFFAOYSA-N 333.993 4.634 0 1 EJAF Cc1cc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)ncn1 587095960 DLNVALLZQZJILE-UHFFFAOYSA-N 337.382 4.520 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(Cl)nc1C)CC2=O 587463319 WOEWYISWXLLZGR-LJQANCHMSA-N 345.826 4.582 0 1 EJAF O=C1C[C@]2(CCCOc3ccccc32)Oc2c1ccc1c2CCCC1 587535607 MATRNCGZCXLELH-QFIPXVFZSA-N 334.415 4.599 0 1 EJAF C[C@@H]1C[C@@H](C)CC2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587600485 BDSVYIKMSFTJFB-LBTNJELSSA-N 338.403 4.549 0 1 EJAF COc1cccc(C)c1-c1nc2cc(Br)c(C)c(C)c2[nH]1 587787501 VQDJRJDHUYLQRR-UHFFFAOYSA-N 345.240 4.926 0 1 EJAF COc1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c(OC)c1C 587788223 RPRHRHNLUJUIQH-UHFFFAOYSA-N 337.206 4.862 0 1 EJAF Cc1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587817933 FPQRWZKDMSEGOP-ZMZPIMSZSA-N 348.259 4.829 0 1 EJAF C[C@@H]1CCC[C@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587818617 RMRJGKUGMHLJOO-GLKRBJQHSA-N 326.253 4.528 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(C[C@H]3CC[C@@H](C3)C2)N1 587818939 SXDJZYJWRKSERW-WOPDTQHZSA-N 338.264 4.528 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1c[nH]c2cnc(Cl)cc12 963242370 PLZAVKBCRNRRFG-ZUOKHONESA-N 339.870 4.962 0 1 EJAF NO[C@@H](c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1857542069 WRMWVFWWZZAIGR-ZDUSSCGKSA-N 335.247 4.704 0 1 EJAF CC1(C)[C@H]2CC[C@]3(C)[C@H](CC[C@H]4CC(=O)C[C@]43C)[C@]2(C)CC[C@H]1O 2356610606 QMAWOFMVMFRFCF-BDIRPMQRSA-N 332.528 4.985 0 1 EJAF CO[C@@H]1C[C@@H]2C(=CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@@]23C)C=C1C(C)C 2356614601 AOYBQYSCAFDMNF-SACAXFFCSA-N 332.484 4.831 0 1 EJAF CC(=O)c1ccc(Nc2nc([C@@H](N)C3CCCCC3)cs2)cc1 61903706 QJXSBZNGVYVDPV-KRWDZBQOSA-N 329.469 4.669 0 3 EJAF CCCN[C@H](CC)Cc1ccc(OC)c(OCCc2ccccc2)c1 13801115 PXSSCTFSGMPCKZ-HXUWFJFHSA-N 341.495 4.637 0 1 EJAF COc1cc2c(cc1C(C)C)[C@@H]1C[C@H]3C(C)(C)CCC(=O)[C@]23CO1 15161471 XKUCHACUVXUVER-BBTUJRGHSA-N 328.452 4.537 0 1 EJAF CC(C)n1c2c(c(=O)n1-c1ccccc1F)[C@H]1CC[C@]2(C)C1(C)C 35285337 CJOCRBWZBNENBF-XCLFUZPHSA-N 328.431 4.534 0 1 EJAF CCCOC(=O)[C@@H](C)c1ccc2c(c1)SC[C@@H]1CCCC[C@@H]1C2=O 40499283 GKSPKJMGNMMELS-BPUTZDHNSA-N 346.492 4.838 0 1 EJAF Cc1ccccc1-c1nc(CNCc2ccccc2C(F)(F)F)co1 72182612 UVMKDMGLUOAQSQ-UHFFFAOYSA-N 346.352 4.959 0 1 EJAF O=C1NC[C@@H](c2ccc(Cl)c(Cl)c2)[C@H]1c1ccc(Cl)cc1 96929838 IJNVPBUKXATNNR-SWLSCSKDSA-N 340.637 4.644 0 1 EJAF CCCSc1nnc(Cc2ccccc2Oc2ccccc2)[nH]1 103263262 FYSYWMAFHJDBOE-UHFFFAOYSA-N 325.437 4.690 0 1 EJAF C/C(=C\COc1cc2oc(=O)ccc2cc1O)C/C=C/C(C)(C)C 238778106 SLOBVSFFDHLYGR-SEGXDNKWSA-N 328.408 4.816 0 1 EJAF Cc1cnc(Cl)c2nc(-c3ccc(-c4nccs4)cc3)[nH]c12 587023353 JHHWJSARWVDVJO-UHFFFAOYSA-N 326.812 4.710 0 1 EJAF CC(=O)Nc1ccc(Cl)c(-c2nc3ccc4c(c3[nH]2)CCCC4)c1 587050630 QBHZEYBEDBWABA-UHFFFAOYSA-N 339.826 4.721 0 1 EJAF CCC[C@@]1(c2ccc(C)s2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587453615 XTLLVBPEQGVPFP-AUUYWEPGSA-N 328.433 4.508 0 1 EJAF CC(C)(C)[C@@H]1C[C@@]2(CS1)CC(=O)c1ccc3c(c1O2)CCCC3 587538623 QIJTWKDYTHHFDU-FXAWDEMLSA-N 330.493 4.821 0 1 EJAF CCOc1ccc(O)n1CC[C@@H](c1ccc(F)cc1)c1ccco1 587944501 DEVDXRHKICSFKW-INIZCTEOSA-N 329.371 4.547 0 1 EJAF CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ncc(Cl)cc32)cc1 653869569 WADFCGOZQFPMDL-UHFFFAOYSA-N 342.826 4.734 0 1 EJAF COc1ccc2c(c1)[C@](C)(C=C(SC)SC)N(C(C)C)CC2 962089728 HSOKUYJLECNVNY-SFHVURJKSA-N 337.554 4.744 0 1 EJAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)C2=CCC[C@]21C 1772625607 ZEXFZUOFFMSVBL-PEOBBCQRSA-N 332.528 4.697 0 1 EJAF CO[C@]12CC[C@]3(C)[C@H](CC[C@H]3[C@@H](C)C=CCC(C)C)C1=CC(=O)O2 2356488692 WZZDRLYBOFXMBP-QIBQCXCESA-N 332.484 4.877 0 1 EJAF C[C@]1(O)CC[C@H](C2=CCC[C@@H]3CCCC[C@H]23)C[C@@H]2[C@@H]1CC[C@@]2(C)O 2356545503 LABNOKXCPAJZGI-IHNUMUOQSA-N 332.528 4.841 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@H](O)C(C)=C[C@H]21 2007776 INKUWBOHCFHXTJ-BBWFWOEESA-N 330.468 4.707 0 1 EJAF biogenic,world CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@@H]21 2013197 LOUSQMWLMDHRIK-SJORKVTESA-N 330.468 4.708 0 1 EJAF biogenic Cc1cc(C)cc(Sc2c(C(N)=O)[nH]c3ccc(Cl)cc23)c1 3654293 JIOPNWUVWRQXLA-UHFFFAOYSA-N 330.840 4.688 0 1 EJAF CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@]4(C)CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 5664780 GXMMKARTZXYAEA-PUONGMCYSA-N 344.495 4.696 0 1 EJAF CC(=O)Oc1ccc(O[C@H](Oc2ccccc2)c2ccccc2)cc1 5712321 SNWVDNBJEJIQCM-NRFANRHFSA-N 334.371 4.769 0 1 EJAF COc1c(O)c2c(c(O)c1C(C)C)C(=O)C[C@H]1C(C)(C)CCC[C@@]21C 14774486 ACKWWYIXLTYJCG-YEJXKQKISA-N 346.467 4.900 0 1 EJAF biogenic O=S(=O)(/C=C/c1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 18063543 HQXYLYAXLFTMLM-CMDGGOBGSA-N 346.757 4.803 0 1 EJAF O=c1[nH]c2ccc(-c3ccc(F)c(Cl)c3)cc2n1C1CCCC1 28463772 OKSDULDNQUCOIS-UHFFFAOYSA-N 330.790 4.904 0 1 EJAF COc1ccc2c(c1)Sc1ccccc1N2C[C@@H]1CCCN(C)C1 28821643 CNRIXYDXYSOWJI-OAHLLOKOSA-N 340.492 4.640 0 1 EJAF CC(=O)O[C@@H]1C[C@@]23CC[C@@H]4c5ccoc5C=C[C@@]4(C)[C@@H]2CC[C@@H]1C3 29207017 FVTKMQSBOVZXDA-CJCZRZKPSA-N 326.436 4.928 0 1 EJAF CC(=O)C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 84712321 ONNZBMMCXSERBI-RVDICAHYSA-N 332.528 4.985 0 1 EJAF C/C(=C\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CCC(=O)O 85589194 UZOSSXSASNQFOI-FAKWYAOSSA-N 346.467 4.992 0 1 EJAF endogenous,in-man Cc1csc(NC(=O)c2ccc(COc3ccccc3Cl)o2)n1 95755669 NRNULWYWABKPHO-UHFFFAOYSA-N 348.811 4.529 0 1 EJAF O=C1NC[C@H](c2cccc(Cl)c2)[C@@H]1c1ccc(Cl)c(Cl)c1 96929865 KVVQAOOISUGMSL-DOMZBBRYSA-N 340.637 4.644 0 1 EJAF Clc1cccc(C[C@H]2NCCC[C@@H]2Nc2cccc(Cl)c2)c1 299843249 OZVNECHGDTYBHM-ZWKOTPCHSA-N 335.278 4.769 0 1 EJAF Cc1cnc2[nH]c(-c3csc(-c4ccc(Cl)cc4)n3)nc2c1 587016098 PJTOIXREPPUJFW-UHFFFAOYSA-N 326.812 4.710 0 1 EJAF Nc1ccc(-c2nc3cc(Cl)cc(F)c3[nH]2)c(C(F)(F)F)c1 587095642 OLIYGLMTPQVHGX-UHFFFAOYSA-N 329.684 4.623 0 1 EJAF Cc1cc(Br)c2[nH]c([C@@H](C)Oc3ccc(F)cc3)nc2c1 587168658 KJDBXPIHYOGKFC-SNVBAGLBSA-N 349.203 4.913 0 1 EJAF CCCCc1ccc(-c2nc3cccc4c3c(c2CC(=O)O)CC4)cc1 587215268 KPGHZDYUNBMMSK-UHFFFAOYSA-N 345.442 4.970 0 1 EJAF COC(=O)c1cccc2nc(C3(Nc4ccc(C)cc4)CCCC3)[nH]c12 587237040 LGDNIOIOAIHYGO-UHFFFAOYSA-N 349.434 4.539 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H]1C[C@H]1c1ccccc1Cl)O2 587379769 WPDQCUANCSLKDK-ZQGRQUNCSA-N 341.838 4.758 0 1 EJAF O=C1C[C@@H](c2cc(F)cc(Cl)c2O)Oc2c1ccc1c2CCCC1 587503990 LNAZZNUNCSAJCS-KRWDZBQOSA-N 346.785 4.770 0 1 EJAF O=C1C[C@H](c2cc3ccc(F)cc3[nH]2)Oc2c1ccc1c2CCCC1 587505695 JLJZKWUKCSSXET-HXUWFJFHSA-N 335.378 4.892 0 1 EJAF COc1cccc(F)c1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587506040 NYFPGHWRLHGTMA-OAQYLSRUSA-N 340.394 4.594 0 1 EJAF CN(C)Cc1c(-c2cccc3ccccc23)[nH]c2c(C(=O)O)cccc12 587637742 HFKDSLWYOGOQSP-UHFFFAOYSA-N 344.414 4.748 0 1 EJAF CC[C@]1(CC(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587812848 LKVONEJBXBSUAC-MEDUHNTESA-N 328.269 4.774 0 1 EJAF Cc1cccc(C)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587820513 PPZBTSZSTQWWDE-KPZWWZAWSA-N 348.259 4.829 0 1 EJAF COc1ccc2cc([C@@H](C)c3nc4c(C)nc(C)cc4[nH]3)ccc2c1 587933983 CQOOYABVBIELIK-CYBMUJFWSA-N 331.419 4.888 0 1 EJAF FC(F)(F)c1cc2[nH]c(-c3ccc(OC4CCC4)cc3)nc2cn1 587951782 QUKUFTDMVIRIMW-UHFFFAOYSA-N 333.313 4.575 0 1 EJAF CCC[C@H](c1nc2c(Br)cnc(Cl)c2[nH]1)C(C)C 587954557 AAXDFBRAZNADKJ-QMMMGPOBSA-N 330.657 4.914 0 1 EJAF FC(F)(F)Oc1cc2nc(C=C3CCC3)[nH]c2cc1Br 587964965 LCINIDNSLLOEQH-UHFFFAOYSA-N 347.134 4.791 0 1 EJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@H]2c1ccnc(-c2ccccc2)c1 963108290 LDLQNUFZOYCKNB-REWPJTCUSA-N 344.433 4.998 0 1 EJAF CC(=CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1)CCC(=O)O 2356284625 NECINJBBPZOJSN-HXUWFJFHSA-N 332.440 4.684 0 1 EJAF CC[C@H]1C(=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C 2356392141 QCJJVDOQIBEJFX-IRJMEDETSA-N 329.528 4.742 0 1 EJAF CCCCOC(C)(C)[C@H](O)CCC(C)=CCCC(C)=CC(=O)OC 2356431928 KLCRMOLQCQAIIJ-GOSISDBHSA-N 340.504 4.569 0 1 EJAF COc1ccc(-c2coc3c(C(=O)NCC4CC4)cccc23)c(C)c1 61906785 ZHXFKIUQQSJNQR-UHFFFAOYSA-N 335.403 4.557 0 3 EJAF Nc1nc(-c2cc(Cl)ccn2)c(-c2ccnc3ccccc23)s1 13581985 FCRSIMWJHONEIO-UHFFFAOYSA-N 338.823 4.656 0 1 EJAF C[C@@H]1c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2NC(C)(C)C1(C)C 13778393 RJAYIUMTPVLORX-SECBINFHSA-N 338.373 4.881 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](C)[C@H](O)[C@H]21 26008380 SUVXTOCRTNYFMQ-YSCXQKKWSA-N 332.484 4.787 0 1 EJAF C[C@@H](c1c[nH]c2ccc(Br)cc12)N(O)Cc1ccccc1 71340660 GTJGJVIGLIPMQC-LBPRGKRZSA-N 345.240 4.883 0 1 EJAF Clc1cnc2[nH]c([C@H]3C[C@]34CCc3ccccc34)nc2c1Cl 586886941 RBAMBLUHYVGDAG-DIFFPNOSSA-N 330.218 4.636 0 1 EJAF COc1cc(F)ccc1-c1cccc(Cc2nc3cc(C)cnc3[nH]2)c1 587158846 KHWGZCQGDOJRLF-UHFFFAOYSA-N 347.393 4.672 0 1 EJAF COc1cc2nc(-c3cc(-c4ccc(F)cc4)n(C)c3C)[nH]c2cc1C 587165911 GIZQLOFMSQMMGY-UHFFFAOYSA-N 349.409 5.000 0 1 EJAF Cc1c(-c2nc3cc4cn[nH]c4cc3[nH]2)cc(-c2ccc(F)cc2)n1C 587166513 VEDDJBXPULOIHR-UHFFFAOYSA-N 345.381 4.559 0 1 EJAF CC1(C)C[C@@H]1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352086 IFBPPOAYGNOKTF-WAOWUJCRSA-N 340.394 4.695 0 1 EJAF CCC(C)(C)c1ccc(OCc2nc3c(Cl)ccnc3[nH]2)cc1 587565159 ZCOWDACYFCUAKF-UHFFFAOYSA-N 329.831 4.878 0 1 EJAF O=C(c1ccco1)c1c(C(F)(F)C(F)(F)F)[nH]c2cccc(F)c12 587634396 ZKWKWTHAAWVKFN-UHFFFAOYSA-N 347.214 4.785 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2ccc(OC(C)C)cc2[nH]1 587932856 ZWCHHAJGJCOEBM-HRAATJIYSA-N 336.435 4.804 0 1 EJAF Cc1c(C)c(O)n(-c2ccc(Oc3ccc(F)cc3)c(F)c2)c1O 587946398 XLDFZPTXJDOJDH-UHFFFAOYSA-N 331.318 4.576 0 1 EJAF COc1ccc([C@@]2(C)NCCc3c(Cl)cc(Cl)cc32)c(C)c1 963120525 JGNPIBHJDFYJOR-GOSISDBHSA-N 336.262 4.720 0 1 EJAF O=C1/C(=C/c2ccccc2)Oc2ccccc2N1Cc1ccccc1 1857594807 LQCIAPRKMFLEOJ-QNGOZBTKSA-N 327.383 4.653 0 1 EJAF CN(C)c1cccc(C(=O)Nc2cccc(Oc3ccc(O)cc3)c2)c1 1857634601 AZDCDRYSYBOELD-UHFFFAOYSA-N 348.402 4.503 0 1 EJAF CC(=O)O[C@]1(CO)C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@H]2CC[C@H]1C3 2356440700 MABCYTNXYSHQPI-WQMAJOMYSA-N 348.527 4.713 0 1 EJAF C[C@H]([C@@H]1CC[C@H]2[C@@H]3CC=C4C=C(N)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 2356708283 JJPDMBFNPCHJQE-VJFZRCKQSA-N 342.571 4.968 0 1 EJAF O=C(O)CCCOc1cccc(/C=C/c2ccc3ccccc3n2)c1 13727963 SQQYQKRQLZICSQ-ZRDIBKRKSA-N 333.387 4.649 0 1 EJAF CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C 13783452 PQCRZWCSVWBYSC-XQPJFTJZSA-N 328.452 4.570 0 1 EJAF C[C@@]12Cc3cnoc3C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(C)O 17302129 NYIRPOUXYQWAQW-SCXSLKHRSA-N 327.468 4.608 0 1 EJAF Cc1ccc(-c2ncc(C(=O)NC(C)C)nc2-c2ccc(C)cc2)cc1 28900214 IZKDGGVGSMLFPW-UHFFFAOYSA-N 345.446 4.566 0 1 EJAF in-vivo C[C@H]1Cc2nc3nc(-c4ccccc4)cc(C(F)(F)F)c3c(N)c2C1 103168662 VSDNSNOFTZFWQX-SNVBAGLBSA-N 343.352 4.633 0 1 EJAF CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1c1nnc(-c2cccc(F)c2)o1 103275749 SLYMXJLYORWNKS-JQWIXIFHSA-N 327.186 4.934 0 1 EJAF O=c1c2c(oc3ccc(F)cc13)-c1ccccc1OCCCCCO2 299870542 WJCBNRLEFGYHIR-UHFFFAOYSA-N 340.350 4.541 0 1 EJAF Brc1cc2[nH]c(-c3ccc(C4CCC4)cc3)nc2cn1 586881257 RYXOYEQABYIVTO-UHFFFAOYSA-N 328.213 4.655 0 1 EJAF Cc1ccc2[nH]c(-c3ncc(NC(=O)OC(C)(C)C)s3)nc2c1C 587023358 OINHMCJKHFCFAR-UHFFFAOYSA-N 344.440 4.650 0 1 EJAF COc1cc(F)ccc1-c1cccc(Cc2nc3ccccc3[nH]2)c1 587158736 GSTKEOJZIHIOPH-UHFFFAOYSA-N 332.378 4.968 0 1 EJAF C[C@@]1(C2CCCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587357453 UHKDLGUKJMLYRH-CTNGQTDRSA-N 340.394 4.839 0 1 EJAF COc1cc(F)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1F 587503396 GUGSYPLYDVODRO-GOSISDBHSA-N 344.357 4.559 0 1 EJAF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1S 587530622 CSIORJOZXLFLJJ-QGZVFWFLSA-N 340.444 4.569 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(-c3ccc(Br)cc3)n1)O2 587873162 VKRQXZXHNWEWEQ-UHFFFAOYSA-N 331.144 4.547 0 1 EJAF COc1cccc2nc(Cc3ccccc3Oc3ccccc3)[nH]c12 587949272 DPVPQIFBTGZVSA-UHFFFAOYSA-N 330.387 4.955 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(C[C@@H](OC)C2(CC)CC)N1 962949133 PHCGHFISRUXLDK-IQVOZAENSA-N 326.484 4.513 0 1 EJAF CN(C)c1ccc2c(c1)C=CC(=CC=C1C=Nc3ccccc31)N2C 1911573146 YSJFCMNYEHZOCK-UHFFFAOYSA-N 327.431 4.899 0 1 EJAF CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]([C@H](C)N)[C@@]4(C)CC[C@@H]32)C1 2356452340 MTTRNPRLWQGKCB-DYDGGYCISA-N 330.560 4.501 0 1 EJAF CN[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C(C)=O)CC[C@H]32)C1 2356457879 BAWXWUZBFYSEDR-SDJHNBRXSA-N 331.544 4.822 0 1 EJAF Cc1ccccc1-c1csc([C@](O)(c2ccccc2)C(F)(F)F)n1 61926887 GOSBRHAOIOBHOV-QGZVFWFLSA-N 349.377 4.917 0 3 EJAF FC(F)(F)c1cccc(Nc2ccccc2-c2nnc(S)[nH]2)c1 4875 VFASKMGRICPAPQ-UHFFFAOYSA-N 336.342 4.523 0 1 EJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC/C2=C\C=N\O 26400440 PISNLBSRVGDYRY-PRLQVKPHSA-N 329.484 4.697 0 1 EJAF C[C@@H](c1ccccc1)n1c2c(c3c1-c1ccccc1C3=O)C(=O)CCC2 73297334 DYAPKGQWHOOVHZ-AWEZNQCLSA-N 341.410 4.828 0 1 EJAF COc1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3)cc1CC2 95574245 ZKKJANWJOBRXAI-UHFFFAOYSA-N 329.399 4.768 0 1 EJAF Cc1ccncc1-c1cccc2c1-c1ccccc1[C@@]2(O)C(F)(F)F 144747703 RCNRSOBTQWPICX-IBGZPJMESA-N 341.332 4.836 0 1 EJAF Cc1nc(Br)sc1-c1nc2cc(Cl)cc(C)c2[nH]1 587011704 QSPPTKHAICIPEL-UHFFFAOYSA-N 342.649 4.719 0 1 EJAF Fc1cccc([C@H]2C[C@H]2c2nc3cc(Cl)c(Cl)nc3[nH]2)c1F 587152487 OLDMODNMPODISB-HTQZYQBOSA-N 340.160 4.814 0 1 EJAF Cc1cc(Br)c2[nH]c(-c3cc4cc(N)ccc4o3)nc2c1 587251669 KTNZMRADQHFJEH-UHFFFAOYSA-N 342.196 4.629 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1cccc3cc[nH]c13)CC2=O 587480778 GNRCCALBCVTTCO-NRFANRHFSA-N 335.403 4.707 0 1 EJAF Cc1cc2[nH]c([C@@H](Cc3ccccc3)c3ccccc3)nc2c(C)n1 587955512 LQYOLXVQDXRWDH-IBGZPJMESA-N 327.431 4.949 0 1 EJAF CO[C@@H]1C[C@@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)c2ccc(O)c(C(C)C)c21 2356669146 NZLPMABGNQUXBT-XTCWOQMQSA-N 346.467 4.756 0 1 EJAF COc1c(O)c(OC)c2oc3ccc(O)cc3c2c1CC=C(C)C 14762545 KPELXPCEARHOEP-UHFFFAOYSA-N 328.364 4.523 0 1 EJAF biogenic Clc1ccc(-c2n[nH]cc2-c2ccnc(NC3CCCC3)n2)cc1 40977029 PXJCEFGMIBFUGI-UHFFFAOYSA-N 339.830 4.542 0 1 EJAF Cn1c2ccccc2c2cc3c(cc21)OCN(Cc1ccccc1)C3 49803878 GZKOUHRGYMDZQE-UHFFFAOYSA-N 328.415 4.684 0 1 EJAF COc1ccccc1Oc1cc(NCc2ccc(Cl)cc2)ncn1 82068344 IUZATRRPGAERJI-UHFFFAOYSA-N 341.798 4.543 0 1 EJAF COc1cccc(-c2ccc(-c3[nH]c4ccccc4c(=O)c3C)cn2)c1 84651892 QSNANYRXRGLDNN-UHFFFAOYSA-N 342.398 4.574 0 1 EJAF COc1ccc([C@H]2CC(=O)c3c(cc(C)c(Cl)c3C)O2)cc1OC 96927845 NBOWFLDYPJGVBE-OAHLLOKOSA-N 346.810 4.681 0 1 EJAF CCc1ccc(-c2nc(-c3nc4cccc(OC)c4[nH]3)cs2)cc1 587016264 SYHCWCIWEXCTST-UHFFFAOYSA-N 335.432 4.924 0 1 EJAF Cc1cc2nc(-c3ccccc3OCc3cscn3)[nH]c2cc1C 587029981 WUAGJYZQJLYGIP-UHFFFAOYSA-N 335.432 4.882 0 1 EJAF Clc1ccc2c(c1)C[C@@H](c1nc3cc(Cl)nc(Cl)c3[nH]1)O2 587079323 CHJNDCOVUPZIPF-JTQLQIEISA-N 340.597 4.594 0 1 EJAF C[C@H](Oc1ccc(F)c(F)c1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587151873 WCZQBQCABHRVIX-YFKPBYRVSA-N 346.230 4.538 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(c1ccc4cc(C)ccc4c1)[C@@H](C2)C3=O 587445218 IUCXGMWSHZEBAV-WMZHIEFXSA-N 344.410 4.820 0 1 EJAF C[C@@H]1Cc2cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)ccc2O1 587535936 PLMFNNJKLUXJRK-ASSNKEHSSA-N 334.415 4.595 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(C[C@H](OC)C2(CC)CC)N1 962949134 PHCGHFISRUXLDK-YMTYPPQLSA-N 326.484 4.513 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2C12[C@H]1CCC[C@H]2CN(C(C)C)C1 963237890 HILDCICBMIVXCC-JBACZVJFSA-N 340.555 4.679 0 1 EJAF CC(=CCOc1cc2oc(=O)ccc2cc1O)CC=CC(C)(C)C 2356613638 SLOBVSFFDHLYGR-UHFFFAOYSA-N 328.408 4.816 0 1 EJAF O=C(O)CCCCCC/C=C\C[C@H]1O[C@@H]1CCCCCCCCO 13587464 QNZRZXBHEQBKPZ-NFTRUMFPSA-N 340.504 4.848 0 1 EJAF CN(C)C1(CCCCC2CCCCC2)COc2ccccc2OC1 28821287 MREDDVDVVADTHB-UHFFFAOYSA-N 331.500 4.899 0 1 EJAF CC(C)C(=O)[C@H]1c2ccccc2-c2ccccc2N1C(=O)c1ccco1 40975663 WBHFFGGQLXQAEF-HXUWFJFHSA-N 345.398 4.873 0 1 EJAF Brc1cc(Br)cc(CCc2ccccc2)c1 49563428 MWVKMQGBZMAUDC-UHFFFAOYSA-N 340.058 4.997 0 1 EJAF CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3ccco3)cc12 64512744 CLMNGHYEDSVQIK-UHFFFAOYSA-N 334.375 4.931 0 1 EJAF CC(C)N(C(=O)[C@@H]1CCCc2c1c1ccccc1n2CC[18F])C(C)C 102899479 VSERNPMKKDYMTG-VFPPCTTKSA-N 343.477 4.676 0 1 EJAF O=C(Nc1ccc(CC[C@@H]2CCCCN2)cc1)c1ccc(Cl)cc1 117714072 BRVSHUGVTHHNBJ-SFHVURJKSA-N 342.870 4.667 0 1 EJAF O[C@]1(C(F)(F)F)c2ccccc2-c2ccc(OC3CCCC3)cc21 144775131 TUJDTHISRADELR-GOSISDBHSA-N 334.337 4.787 0 1 EJAF CC(C)CCNC(=O)c1csc(-c2cccc(Cl)c2Cl)n1 299854831 ALHOQYLXMPVHLC-UHFFFAOYSA-N 343.279 4.893 0 1 EJAF FC(F)(F)Oc1cccc2nc(CSCc3ccsc3)[nH]c12 587025944 JGJYUZPILUZQLM-UHFFFAOYSA-N 344.383 4.956 0 1 EJAF COC(=O)CCCc1c(-c2ccc(F)cc2)nc2cccc3c2c1CC3 587213359 QPLNPMVYWNEFHE-UHFFFAOYSA-N 349.405 4.635 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)[nH]c3c(C)cc(C)cc13)O2 587397438 VNCCVCHVTNICQU-SFHVURJKSA-N 334.419 4.690 0 1 EJAF O=Cc1cccc([C@@]2(C3CC3)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587525357 OHERKUZTQMDWRN-QHCPKHFHSA-N 346.426 4.649 0 1 EJAF Cc1c(-c2ccc(C(F)(F)F)cc2F)[nH]c2c(C(=O)O)cccc12 587637744 PCZJJMVTZFHXRC-UHFFFAOYSA-N 337.272 4.999 0 1 EJAF CCOc1ccc(OCC)c(-c2nc3ccc(Cl)c(C)c3[nH]2)c1 587778012 HFYKDZVOOVLVQR-UHFFFAOYSA-N 330.815 4.989 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3c(c2)C=C3)N1 587819376 HPVGCOGGHCVXML-MLCYQJTMSA-N 344.227 4.696 0 1 EJAF Cc1csc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587845206 CWWNOFBKYAOSCQ-PSLIRLAXSA-N 340.261 4.582 0 1 EJAF Fc1ccc(-c2cnc(N[C@@H]3OCCc4ccccc43)s2)cc1 1857754715 QDIVLLICZSZJGU-QGZVFWFLSA-N 326.396 4.633 0 1 EJAF COC(=O)C1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(C)=CCO 2356675397 UKHYAHGVSGTPMD-DBXWQHBBSA-N 334.500 4.657 0 1 EJAF CCNc1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1 13835095 SEFWKLMTKNTWTL-UHFFFAOYSA-N 328.843 4.755 0 1 EJAF CCCCN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1 22924819 OUFQPJNFZFDVCB-UHFFFAOYSA-N 343.342 4.734 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](C)[C@@H](O)[C@H]21 26008137 SUVXTOCRTNYFMQ-HDCAYBSHSA-N 332.484 4.787 0 1 EJAF Cc1ccc2c(c1F)[C@@H]1CCN[C@H](Cc3cccc4ccccc34)[C@@H]1N2 40461369 WHVXCZHAEQZAPK-JXHRLWIKSA-N 346.449 4.770 0 1 EJAF Cc1ccc([C@@H]2SCCN2C(=O)CCc2ccccc2)cc1C 40575745 QHDHJPRZPIJLFE-FQEVSTJZSA-N 325.477 4.510 0 1 EJAF CCC(C)(C)c1c2c(c(OC)c3ccc(=O)oc13)CCC(C)(C)O2 43062779 XBNWIBFKXIMRJM-UHFFFAOYSA-N 330.424 4.593 0 1 EJAF CCOC(=O)/C(=C/N1CCCc2ccccc21)c1ccc(Cl)cc1 45498125 QRGYYIQBMTUIOC-NBVRZTHBSA-N 341.838 4.697 0 1 EJAF CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C3CC3)ccc1N[C@H]2c1ccccc1 49035287 QQEWASHPOIZWPU-FUKQBSRTSA-N 348.490 4.787 0 1 EJAF Cc1c(F)c(-c2cccc3cc[nH]c23)cc2c1NC(C)(C)[C@H](O)[C@H]2C 66097227 RYQSXLJYWKYPCX-PRWKNARSSA-N 338.426 4.951 0 1 EJAF C[C@]1(c2cccc(/C=C/c3ccc(Cl)cn3)c2)CCSC(N)=N1 96174317 BLLJTLUCMVMYGB-SUQGKYDKSA-N 343.883 4.572 0 1 EJAF O=C(O)C[C@@H](c1cccc(-c2ccc(F)cc2)c1)c1nccs1 221112289 DDQNUQSHVVPORX-INIZCTEOSA-N 327.380 4.556 0 1 EJAF CC[C@H]1OCCC[C@@H]1c1nc2ccc(OCc3ccccc3)cc2[nH]1 586914331 VGKRGYYAIZKIHS-FXAWDEMLSA-N 336.435 4.815 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CC[C@@H]3C1CC1 586989792 FEKKCDILQLPKEL-GFCCVEGCSA-N 327.383 4.592 0 1 EJAF CC(C)(C)c1cccc2[nH]c(C(=O)Nc3ccccc3Cl)nc12 587060208 FWPKJCWAHPCWPF-UHFFFAOYSA-N 327.815 4.766 0 1 EJAF Cc1c(F)cc(-c2nc3ccc(Br)c(F)c3[nH]2)cc1F 587133319 SPFJEXZAARACCI-UHFFFAOYSA-N 341.130 4.718 0 1 EJAF CSc1ccc2nc(-c3cc(OC(C)(C)C)c(F)cc3N)[nH]c2c1 587135654 AKIPQZDFGMYLNL-UHFFFAOYSA-N 345.443 4.850 0 1 EJAF Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3cc(F)cnc3[nH]2)c1 587238409 IJJWXRSDAUIUGI-UHFFFAOYSA-N 347.397 4.707 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1c[nH]c3c(C)cccc13)CC2=O 587478745 BORXMRYDRPOZMK-IBGZPJMESA-N 335.403 4.841 0 1 EJAF CC[C@H](C)c1ccc2[nH]c(-c3ccccc3F)c(S(C)(=O)=O)c2c1 587641537 KEDFVKPQMXFUTE-LBPRGKRZSA-N 345.439 4.891 0 1 EJAF C/C=C\[C@]1([C@H](C)CC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587812581 JFSMUYSSAOLYKB-IGDAMKBSSA-N 340.280 4.940 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(Cc2ccccc2)N1 587813283 NYCNCPXTZUYLNT-SGTLLEGYSA-N 348.259 4.580 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(C2CCCC2)N1 587817672 DMOFLBQKLVYPQN-QFYYESIMSA-N 326.253 4.528 0 1 EJAF Cc1ccc([C@]2(C)NCCc3cc(-c4ccccc4)ccc32)cc1O 962669119 OINBDUNJIBHODR-QHCPKHFHSA-N 329.443 4.777 0 1 EJAF C[C@H](O)[C@]1(C2(C)CCCCC2)NCCc2c(Cl)cc(Cl)cc21 963114133 WWDBZUPAXOELGT-SGTLLEGYSA-N 342.310 4.686 0 1 EJAF CO[C@@H]1OCC2=CCC=C(C)C[C@H](O)[C@H]([C@H](C)CCC=C(C)C)[C@@H]21 2356797237 NRNRQQVQNKEZMS-OBJCFNGXSA-N 334.500 4.631 0 1 EJAF CCCCNC(=O)c1c(C(C)(C)C)noc1-c1ccccc1OCC 2483286 FPXHSMPBBAUNAA-UHFFFAOYSA-N 344.455 4.568 0 1 EJAF CCC[C@@H](C)Sc1nc(Cc2cccc3ccccc23)cc(=O)[nH]1 5883308 KGAQERZBAHNHJB-CQSZACIVSA-N 338.476 4.795 0 1 EJAF C/C(=N/O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 27425428 ACDJOQACBODKNC-GCHLWARNSA-N 327.468 4.905 0 1 EJAF CCOC(=O)c1ccc(OCCCCC(=O)c2ccc(C)s2)cc1 27891837 ZVCOMPAEHKMMIA-UHFFFAOYSA-N 346.448 4.665 0 1 EJAF CCCn1c(-c2ccccc2)nc2c(NC3CCCCC3)ncnc21 35906248 ZDQIJRMPWIWFPQ-UHFFFAOYSA-N 335.455 4.648 0 1 EJAF Cc1cc(-n2cccc2)c2ncc(CSCCc3ccccc3)n2c1 40937119 CDMPLYZSBHZNPY-UHFFFAOYSA-N 347.487 4.909 0 1 EJAF c1ccc(-c2nc(N3CCCC3)nc3c2CCc2ccccc2-3)cc1 45300295 MXCMYHIMAPGLRY-UHFFFAOYSA-N 327.431 4.509 0 1 EJAF CC[C@H](C(C)C)C(c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1 299824583 BDCSFKBHUROYKR-MRXNPFEDSA-N 344.451 4.929 0 1 EJAF CC(=O)c1ccc2nc(-c3cccc(-c4ccc(O)cc4)c3)[nH]c2c1 586898070 KYNUQRQLOBZYEB-UHFFFAOYSA-N 328.371 4.805 0 1 EJAF COc1ccc2nc(-c3nc4c5c(ccc4[nH]3)CCCC5)sc2c1 587035538 RRPAVVORPFURHQ-UHFFFAOYSA-N 335.432 4.727 0 1 EJAF Clc1ccc2c(c1)C[C@@H](c1nc3ccc(Br)cc3[nH]1)O2 587079152 AGILISNZDCQHBZ-AWEZNQCLSA-N 349.615 4.655 0 1 EJAF Cc1ccc2c3c(cc(-c4ccc(O)nc4)nc13)-c1ccccc1C2=O 587097326 NGTNVINJLFLGPG-UHFFFAOYSA-N 338.366 4.522 0 1 EJAF CC(C)O[C@H]1CCc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O 587107998 YQRHNUBPCNABQZ-AWEZNQCLSA-N 343.426 4.729 0 1 EJAF Cn1cc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c(C(F)(F)F)c1 587113200 TWIGZMRDZRFQBJ-UHFFFAOYSA-N 334.128 4.894 0 1 EJAF Fc1cnc2[nH]c(/C=C/c3ccc(SC(F)(F)F)cc3)nc2c1 587124703 LFGPOLKMMZZODF-ZZXKWVIFSA-N 339.317 4.879 0 1 EJAF COc1ccccc1Nc1ccccc1-c1nc2ccc(C)nc2[nH]1 587240142 FYXHXIJBLMNIIA-UHFFFAOYSA-N 330.391 4.686 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C3CC3)oc3ccc(O)cc13)O2 587414531 VTFZFBAYGWUWHA-SFHVURJKSA-N 349.386 4.613 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccccc1-n1cccc1)CC2=O 587470934 NGCOUQGALRSGCM-OAQYLSRUSA-N 347.414 4.842 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccn(C3CCCC3)c1)CC2=O 587472246 ZCPBCMSWRLHVGU-HXUWFJFHSA-N 339.435 4.968 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1cc[nH]c1)CC2=O 587487007 VDBHRPZAYWIFED-QFIPXVFZSA-N 347.414 4.582 0 1 EJAF CCCCO[C@@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1(C)C 587522036 HAIMHFZVMHWIBQ-KNQAVFIVSA-N 342.479 4.885 0 1 EJAF CC(C)[C@H]1[C@H]2CC[C@@H](NC(=O)CCCc3c[nH]c4ccccc34)[C@H]1C2 1772602953 COQAVLWWEAIPLX-NZIIXAFUSA-N 338.495 4.678 0 1 EJAF COc1cc(CCc2ccc(Cl)cc2Cl)cc(OC)c1O 1857555868 JYKAIBASDCNSAT-UHFFFAOYSA-N 327.207 4.501 0 1 EJAF C[C@@H](O)CCC/C=C\CCCCCCC/C=C\CCCc1nn[nH]n1 1857596594 IRTHDJCEFWNESI-IXSORZPGSA-N 348.535 4.917 0 1 EJAF CC(O)=CCC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@@H](C)[C@@]12C 2356426706 GTBPCZMOJPRRIW-GREUMRBKSA-N 346.423 4.663 0 1 EJAF CCc1ccc([C@H](O)c2nc(-c3ccccc3C(F)(F)F)c[nH]2)cc1 61903238 OEEWXGUKIPWAGE-KRWDZBQOSA-N 346.352 4.740 0 3 EJAF Cc1noc(C)c1-c1nc(Nc2ccc(F)cc2)c2ccccc2n1 4264843 UPPQZEIIOKYCSS-UHFFFAOYSA-N 334.354 4.784 0 1 EJAF aggregator O[C@@H](c1cccc(OCc2ccc3ccccc3c2)c1)c1nccs1 13822685 NWEUWFWKUVBVEY-FQEVSTJZSA-N 347.439 4.957 0 1 EJAF CC(C)(C)[C@]1(O)CCN2C[C@@H](c3ccccc3)c3ccccc3[C@@H]2C1 27319228 UXKLVVLXBLXQBO-FUDKSRODSA-N 335.491 4.746 0 1 EJAF CC(=O)c1ccc2c(c1)[C@@H](CCCN(C)C)c1ccccc1S2 27741880 NAAYVPCJKOYVEB-INIZCTEOSA-N 325.477 4.828 0 1 EJAF COc1ccc2c(c1)O[C@@H](c1ccc(OCC=C(C)C)cc1)CC2=O 28653816 CMNSZWICRBZBBN-HXUWFJFHSA-N 338.403 4.747 0 1 EJAF C[C@@H]1[C@@H](c2ccc3c(c2)COC3)O[C@H](c2ccc3c(c2)COC3)[C@H]1C 59586604 QLVTZLGYKYKHCT-WJWAULOUSA-N 336.431 4.832 0 1 EJAF biogenic,in-vitro CC1(C)CCc2c(c3ccccc3c3nc(-c4ccccn4)[nH]c23)O1 95577908 RACMRVAVWDEJOQ-UHFFFAOYSA-N 329.403 4.882 0 1 EJAF CSc1ccc(CN2CC[C@H](Nc3cccc4cnccc34)C2)cc1 114335083 IQUZIVDCVRBBFR-SFHVURJKSA-N 349.503 4.643 0 1 EJAF Cc1nc(-c2ccccc2Cl)cc2cnc(NC(=O)C3CC3)cc12 169700068 IDFFXWIECVVHHE-UHFFFAOYSA-N 337.810 4.607 0 1 EJAF CCc1ccc(-c2nc3ccc(Cl)nc3[nH]2)cc1Br 586978027 XIAZPLLXVYHKDJ-UHFFFAOYSA-N 336.620 4.603 0 1 EJAF CC(C)[C@@H]1Cc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586989568 BPGFZWFXIPFLRU-LBPRGKRZSA-N 329.399 4.523 0 1 EJAF C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(C(=O)O)cc2[nH]1 587112255 FGDMQYVRXQROOH-SNVBAGLBSA-N 348.324 4.626 0 1 EJAF CCC[C@@]1(c2ccc(O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587531573 HEAMZYYGWHFAHK-QFIPXVFZSA-N 336.431 4.932 0 1 EJAF Cc1cccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587814366 HKBRFPDKZLRBDP-SGTLLEGYSA-N 348.259 4.694 0 1 EJAF COCCOc1ccc(-c2nc(-c3ccc(C)c(C)c3)cs2)cn1 587920781 ODEFEFKWNNEGGG-UHFFFAOYSA-N 340.448 4.514 0 1 EJAF CCC[C@H](C)[C@]1(CC)c2cc(OC)ccc2CCN1CCCOC 961314831 AVOOSJLZANYTQV-LAUBAEHRSA-N 333.516 4.631 0 1 EJAF C[C@@H]1C[C@@H](C(=O)Nc2nc3ccc(N(C)C)cc3s2)CC(C)(C)C1 1857765644 BRCAHPHDWIEXSJ-CHWSQXEVSA-N 345.512 4.763 0 1 EJAF CC(C)(C)[S@](=O)N1CCC[C@@H]1c1noc2cc3ccccc3cc12 206029296 ISYMNPJSKXGAQG-GYCJOSAFSA-N 342.464 4.580 0 3 EJAF Clc1ccc(Cn2c(CN3CCCCC3)nc3ccccc32)cc1 5491557 ZJXYCPYKTLURDS-UHFFFAOYSA-N 339.870 4.724 0 1 EJAF O=C(O)[C@H]1[C@@H]2CCCCC2=C2CCCC[C@@H]2[C@@H]1C(=O)c1ccccc1 13544217 DKWBQLNOCXTUPX-YRPNKDGESA-N 338.447 4.877 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC=C2c1cc[nH]n1 26986517 NRHKVTYEWPUDKS-UYHHXTEUSA-N 338.495 4.727 0 1 EJAF C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CC[C@@H]3CCC(C)(C)N3C)[C@@H]12 28347058 GGJSWQALDWFCMN-BCNVYZLRSA-N 347.543 4.643 0 1 EJAF CCC(=O)C(Cc1ccc(/C=C/c2ccc(O)cc2)cc1)C(=O)CC 34075121 SEWVKYXTHRJYKR-AATRIKPKSA-N 336.431 4.680 0 1 EJAF FC(F)(F)c1ccc(O[C@@H](CCn2cncn2)c2ccccc2)cc1 66259719 NFQRRWAZNKEPEE-KRWDZBQOSA-N 347.340 4.507 0 1 EJAF CC(C)(C)c1ccccc1Oc1ncccc1Nc1nncs1 96271720 UUVCESBWOLZYMY-UHFFFAOYSA-N 326.425 4.767 0 1 EJAF O=C(O)c1ccc2nc(-c3ccccc3)c(-c3cccc(F)c3)nc2c1 144457125 IFAXBPIQYAEPNA-UHFFFAOYSA-N 344.345 4.801 0 1 EJAF O=C(Nc1ccsc1)NC1CCN(C/C2=C\CCCCCC2)CC1 169362873 YKQBWFFYESKLHW-SOFYXZRVSA-N 347.528 4.615 0 1 EJAF CC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)[C@H](c2cccc(F)c2)C1 203671501 MHOADJOXKDELGJ-KRWDZBQOSA-N 340.398 4.877 0 1 EJAF Clc1c[nH]nc1-c1nc(-c2ccc(Oc3ccccc3)cc2)no1 299867663 QNBKTNWURFLQON-UHFFFAOYSA-N 338.754 4.572 0 1 EJAF FC(F)(F)c1ccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2c1 586885630 NDMBVFIXRVQQGL-KDOFPFPSSA-N 328.337 4.953 0 1 EJAF Oc1cccc2[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc12 587065259 WXGWWCYKCVEGSH-UHFFFAOYSA-N 340.766 4.761 0 1 EJAF Cc1ccc2nc([C@H](N)Cc3c[nH]c4cc(Cl)ccc34)[nH]c2c1C 587079864 LJLGYNHMCGEEKJ-OAHLLOKOSA-N 338.842 4.557 0 1 EJAF Cc1cc2[nH]c(-c3ccc(CN=O)cc3)nc2cc1Br 587190251 LOHUHDPHIJWJNQ-UHFFFAOYSA-N 330.185 4.567 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc(C3CCCCC3)s1)O2 587415246 YVHYIVJVKFMMTI-MRXNPFEDSA-N 342.464 4.788 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(O)c(Cl)c1)CC2=O 587461576 LALBFDCZBYAYEC-IBGZPJMESA-N 346.810 4.584 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCc3cc(Cl)ccc31)CC2=O 587463736 XYUMGYJJUNUCBK-HXUWFJFHSA-N 342.822 4.805 0 1 EJAF C[C@H]1Cc2ccc(F)cc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587510103 UTIORHUDWLZKAH-WHEQGISXSA-N 336.406 4.757 0 1 EJAF O=C1C[C@@H](c2c[nH]nc2-c2ccccc2)Oc2c1ccc1c2CCCC1 587524766 LXCDIXVFQDOODH-FQEVSTJZSA-N 344.414 4.662 0 1 EJAF COc1cccc(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c1O 587787421 SRMBGKIKDPOHGB-UHFFFAOYSA-N 342.704 4.616 0 1 EJAF O=C(c1ccc(Cl)cc1Cl)n1nc2cc1Oc1ccc(F)cc1-2 587874292 SYVNHVUXBAAVRQ-UHFFFAOYSA-N 349.148 4.790 0 1 EJAF Cc1cc(F)ccc1[C@H](O)c1nc(-c2ccc3ccccc3c2)c[nH]1 61898485 QTTXEMZUVKNQDU-FQEVSTJZSA-N 332.378 4.759 0 3 EJAF NC[C@H]1c2ccccc2Cc2cc(CCCc3ccccc3)ccc21 13536436 QOBMUVKZVJNUHV-DEOSSOPVSA-N 327.471 4.857 0 1 EJAF O=C(c1ccccc1)[C@H]1[C@H]2CCCCC2=C2CCCC[C@@H]2[C@H]1C(=O)O 13544219 DKWBQLNOCXTUPX-LWYYNNOASA-N 338.447 4.877 0 1 EJAF Cc1cccc(NN2C(S)=N[C@H](C(C)C)[C@H]2c2ccccc2)c1 29323112 WHAXYLRYHLIYSU-QZTJIDSGSA-N 325.481 4.689 0 1 EJAF O[C@]1(c2ccccn2)C=Cc2cccc3ccc(-c4ccccn4)c1c23 49807877 IATPYCGIQSQCHE-QHCPKHFHSA-N 336.394 4.560 0 1 EJAF O[C@@](c1ccc(Cl)cc1)(c1cccnc1)c1ccc(Cl)s1 72186072 WPPBAOIDFRDHHU-INIZCTEOSA-N 336.243 4.734 0 1 EJAF O=C1c2ccccc2-c2cc(CC3CCCC3)nc3ccc(O)c1c23 586992715 YJUKOWDBFZVQMI-UHFFFAOYSA-N 329.399 4.885 0 1 EJAF FC(F)(F)c1ccc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc2c1 587083925 CQSPPIYUTWCWEY-UHFFFAOYSA-N 332.112 4.951 0 1 EJAF Cc1cc2nc(-c3ccnc(SCC(F)(F)F)c3)[nH]c2cc1C 587091331 IPRXSSLSTQODTG-UHFFFAOYSA-N 337.370 4.896 0 1 EJAF Cc1c(Cl)ccc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c12 587091721 NZXCVSVGZWJGQB-UHFFFAOYSA-N 341.720 4.528 0 1 EJAF CCC(=O)Cc1nc2c(C)ccc3c2c(c1C)-c1ccccc1C3=O 587099547 MDWURLQWYFEITO-UHFFFAOYSA-N 329.399 4.585 0 1 EJAF CC/C=C\C[C@@H]1c2nc3cccc4c3c(c2C[C@H]1CC(=O)OC)CC4 587212491 AIHTWTFCJVSQJJ-UDLYIEAKSA-N 335.447 4.509 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1[nH]c3ccc(Cl)cc3c1C)O2 587381082 ZVUAOMHUGJQFSK-KRWDZBQOSA-N 340.810 4.727 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(Cl)c(C)cc1F)O2 587381834 LXTWXXAGAPXBKE-SFHVURJKSA-N 333.790 4.559 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(C)ccc1F)CC2=O 587465834 HTWYCCBBSHBFJX-HXUWFJFHSA-N 328.383 4.673 0 1 EJAF Cc1cccc(OCc2nc3cc(Br)cc(F)c3[nH]2)c1C 587564848 ZJELKQPTAFTQLU-UHFFFAOYSA-N 349.203 4.660 0 1 EJAF C[C@@H]1CC(C)(C)[C@@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587602468 HZNGEBFZVSDEHU-JRQSSSKMSA-N 338.403 4.549 0 1 EJAF CO[C@@H](C)COC1CCC(c2nc3ccc4c(c3[nH]2)CCCC4)CC1 587952588 UFTFWGAHPIJVDI-OOHWJJMZSA-N 342.483 4.519 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(O)ccc2Cl)N1 962946865 MBCODOBGYCMTNO-WYRIXSBYSA-N 326.827 4.541 0 1 EJAF Cc1ccc2c(c1)Cc1c-2[nH]c(C)c1-c1nnc(-c2ccccc2)o1 1772640049 OFQHDPPOBLJFME-UHFFFAOYSA-N 327.387 4.920 0 1 EJAF COC(=O)C=C(C)CC[C@@H]1[C@](C)(O)C=C[C@@H]2C(C)(C)CCC[C@@]12C 2356454937 BIOPMYGYFZQVTC-HRQSHJORSA-N 334.500 4.656 0 1 EJAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2C(=O)c3oc(C)c(C)c3C[C@@]2(C)[C@H]1C 2356523367 PLTDSFJXYWTYFF-HKHONHPRSA-N 344.451 4.566 0 1 EJAF Cc1cccc(Nc2nc(-c3cc(-c4ccccc4)no3)cs2)n1 13141306 ATZGZNZFWXPYGR-UHFFFAOYSA-N 334.404 4.912 0 1 EJAF Oc1ccc(Cl)cc1-n1cncc1-c1ccc(C(F)(F)F)cc1 13558799 IQMKPOSFUJNDSH-UHFFFAOYSA-N 338.716 4.917 0 1 EJAF CN1Cc2ccccc2[C@@H](c2ccccc2)N=C1Cc1ccccc1 13600212 ZIZAEFIRLRRQFJ-HSZRJFAPSA-N 326.443 4.863 0 1 EJAF CCCNC(=O)c1ccc(N2C[C@@H](C)Sc3ccccc32)s1 15733615 AZPDHDPLHYDWFN-GFCCVEGCSA-N 332.494 4.520 0 1 EJAF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC1CC1 25962986 POSDCFGKQJATFR-DDYZSMPWSA-N 330.512 4.858 0 1 EJAF Cc1ccc([C@H](c2ccn(-c3ccc(F)cc3)c2)n2ccnc2)cc1 28239850 YKBDGMCRYYLJKW-OAQYLSRUSA-N 331.394 4.759 0 1 EJAF CC(C)CNc1nc(-c2ccco2)c(C(=O)c2ccccc2)s1 40864395 MYVPXLHJBRJPSV-UHFFFAOYSA-N 326.421 4.702 0 1 EJAF CC(C)C(=O)[C@@H]1c2ccccc2-c2ccccc2N1C(=O)c1ccco1 40975661 WBHFFGGQLXQAEF-FQEVSTJZSA-N 345.398 4.873 0 1 EJAF O[C@@](Cn1ccnc1)(c1ccc(Cl)cc1Cl)C1CCCCC1 45186887 HUASJMWQBWMHGL-QGZVFWFLSA-N 339.266 4.658 0 1 EJAF COc1ccc([C@](C)(O)/C=C/[C@@H]2C(C)=CCCC2(C)C)cc1OC 49054000 JIVCFKZITIYAMD-JMCUYIPVSA-N 330.468 4.850 0 1 EJAF Cc1ccccc1/C(=C/CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1 66251701 LLKXPFRQTPXSFH-YRXLECQKSA-N 349.474 4.613 0 1 EJAF COc1ccc(-c2occc2-c2cc(OC)c(OC)c(OC)c2)cc1 72109933 FCPLCRHPQRDNPP-UHFFFAOYSA-N 340.375 4.648 0 1 EJAF CCc1ccc([C@@H](O[C@H]2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)cc1 100834390 UMUSLRLIVUOUJJ-BJESRGMDSA-N 335.491 4.980 0 1 EJAF COc1ccc2nc(-c3cccc(-c4ccc(C(C)=O)cc4)c3)[nH]c2n1 586881040 RTRAMWCDQWKTHZ-UHFFFAOYSA-N 343.386 4.503 0 1 EJAF CC(=O)c1ccc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2c1 586896579 OKSRPRONOJLJAX-UHFFFAOYSA-N 328.371 4.805 0 1 EJAF Cc1cncc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1 586988917 ZSUBUWVZJBGTBH-UHFFFAOYSA-N 338.366 4.522 0 1 EJAF Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2cc[nH]c(=N)c2[nH]1 587073449 GKRGECPHDMEROW-UHFFFAOYSA-N 334.810 4.666 0 1 EJAF Cc1cnc2[nH]c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc2c1 587094781 HEZZWQYWOINZFP-UHFFFAOYSA-N 345.246 4.971 0 1 EJAF O=C(/C=C/c1nc2cc(Cl)c(Cl)cc2[nH]1)Nc1ccccc1 587244550 PCVSDMUKWZWSGQ-VOTSOKGWSA-N 332.190 4.522 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@H]1C1=CCCCC1)O2 587407322 IBSRKDNGPOHPDD-UWJYYQICSA-N 325.452 4.972 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CC)(c1cccc(OC)c1)CC2=O 587483023 UBJWYBYBQXITOU-OAQYLSRUSA-N 340.419 4.624 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cnc(C(C)(C)C)s1)CC2=O 587493313 DSZSWHCMIMIDBI-OAHLLOKOSA-N 345.464 4.805 0 1 EJAF CC(=O)c1c(C(F)(F)C(F)(F)F)[nH]c2cc(Cl)c(F)cc12 587630318 YNHVXLCYCFURHU-UHFFFAOYSA-N 329.627 4.817 0 1 EJAF CC[C@]1([C@@H]2CC2(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813787 DVWKASXILPYDDI-FGDXXIHYSA-N 340.280 4.774 0 1 EJAF COc1cccc(Cc2nc3ccc(Oc4ccccc4)cc3[nH]2)c1 587930422 FOVVUYTWEQOQLY-UHFFFAOYSA-N 330.387 4.955 0 1 EJAF CC1(C)CCC(Cc2nc3ccc(Br)c(O)c3[nH]2)CC1 587962508 JXUJBIMCCJQLIY-UHFFFAOYSA-N 337.261 4.790 0 1 EJAF C[C@](O)(C[C@H]1c2ccc(F)cc2C[C@H]2CCCN12)C1CCCCC1 963107139 NWUDEPRAQRQQGW-GIVPXCGWSA-N 331.475 4.609 0 1 EJAF CCCOc1ccc([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)cc1 963112996 YFUISBSSMGMVHG-GHTZIAJQSA-N 325.427 4.724 0 1 EJAF CCOC(=O)C(C)(C)Oc1ccc(-c2cc(=S)ss2)cc1 1857559459 NJULRLHXHWZIHU-UHFFFAOYSA-N 340.491 4.927 0 1 EJAF CO[C@H]1CCCc2nc(Nc3ccc(Br)cc3)sc21 1857653811 ZHZLETZVSABQCC-LBPRGKRZSA-N 339.258 4.673 0 1 EJAF CCCC[C@@H]1O[C@H](CCc2ccccc2)CC2=C1C(=O)OC(C)(C)O2 199365705 FYHWKGBHYINPGI-SJORKVTESA-N 344.451 4.531 0 3 EJAF Cc1cn([C@H](C)C2CC2)c(=O)c(Nc2c(C)cc(Cl)cc2C)n1 43069753 YOJJUQUTAWYTMI-CYBMUJFWSA-N 331.847 4.537 0 1 EJAF CN1CCC(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1 45190673 CXCBFQUDYSDSKU-UHFFFAOYSA-N 348.412 4.556 0 1 EJAF CC[C@H](C)c1cc(C=O)cc2cc(-c3ccc(OC)cc3)c(=O)oc12 71296918 BSWNLVCXNXSRBO-ZDUSSCGKSA-N 336.387 4.795 0 1 EJAF CC1(C)Cc2c(-c3ccc(C(F)(F)F)c(F)c3)cncc2[C@H]1O 205708187 NSJPFIVMVWXUKY-OAHLLOKOSA-N 325.305 4.522 0 1 EJAF Cc1ccc(C)c(-n2nc(C)c3c(=O)oc4ccc(Cl)cc4c32)c1 299828434 VSMZKIFLWMJRJV-UHFFFAOYSA-N 338.794 4.711 0 1 EJAF Cc1ccccc1-c1cc2c(cc1O)[C@H](c1ccccc1)CN(C)CC2 299836004 XPPRXZLCSISYMO-QHCPKHFHSA-N 343.470 4.987 0 1 EJAF Clc1cccc2nc(-c3ccccc3OCc3cscn3)[nH]c12 587029726 SYVATXOGLUGXGL-UHFFFAOYSA-N 341.823 4.919 0 1 EJAF Fc1cc(C(F)(F)F)ccc1-c1nc2cnc3ccccc3c2[nH]1 587109035 GMIJNXGCUWGJDZ-UHFFFAOYSA-N 331.272 4.936 0 1 EJAF Cc1cc2nc(-c3cc(Br)c(F)cc3F)[nH]c2cc1F 587138162 YGVKKPZFNUJNIK-UHFFFAOYSA-N 341.130 4.718 0 1 EJAF CC(C)[C@@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350085 DFCVROKLDDMESW-FPOVZHCZSA-N 340.394 4.695 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cccc3cnccc13)CC2=O 587491096 SBKABRSSLCHRDM-JOCHJYFZSA-N 347.414 4.774 0 1 EJAF C[C@@]1(c2cccc3c2CCC3)CC(=O)c2ccc3c(c2O1)CCCC3 587521768 GDXYEBNCJSBWMY-QHCPKHFHSA-N 332.443 4.935 0 1 EJAF O=C1C[C@H](c2cccc3cccnc23)Oc2c1ccc1c2CCCC1 587528320 WWFQUDSBGDNLEH-HXUWFJFHSA-N 329.399 4.820 0 1 EJAF FC(F)(F)Oc1cc(Br)cc2nc(C=C3CCC3)[nH]c12 587964906 JAZDQZRIBNOYSQ-UHFFFAOYSA-N 347.134 4.791 0 1 EJAF CC(C)(Cc1csc(-c2ccccc2)n1)NC(=O)c1ccccc1 1772609590 VEPQDUTYCHKTIP-UHFFFAOYSA-N 336.460 4.561 0 1 EJAF COC(=O)C=C(CO)CC[C@@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C 2356543832 YXYJONNKPOKBIN-LVCYWYKZSA-N 334.500 4.657 0 1 EJAF CCN(CC)[C@H](C)C(=O)N1c2ccccc2Sc2ccccc21 3870534 QCEWCMMSOWEHFC-CQSZACIVSA-N 326.465 4.546 0 1 EJAF in-vivo C/C(=N/O)C1=CC=C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 13510632 GCZNCFBHXOGSAA-BWMHIPIRSA-N 325.452 4.825 0 1 EJAF Cc1cc(C)cc(CO[C@@H]2C3CCN(CC3)[C@@H]2Cc2ccccc2)c1 13744530 XSUZGCYNKOVZIW-DHIUTWEWSA-N 335.491 4.526 0 1 EJAF C/C=C\C1=CCC[C@@H]1Nc1ncnc2ccc(-c3c(C)noc3C)cc12 13828575 VYJCKEUEPDERHE-SUZKBHRPSA-N 346.434 4.978 0 1 EJAF CCOc1ccc(OC)cc1Nc1cc(C)nc2ccc3[nH]cnc3c12 39214868 WGJHLUHHRUPMSQ-UHFFFAOYSA-N 348.406 4.570 0 1 EJAF CO[C@@]12CC[C@@H](C)[C@](C)(CCc3ccoc3)[C@H]1CCC=C(C(=O)O)C2 85808509 FHSKZHHIRVMNIC-DPDLHNOKSA-N 346.467 4.845 0 1 EJAF CCC(=O)N1c2ccccc2N=C2CCCC(O)=C2[C@@H]1c1ccco1 100632620 OKYJLVYFRUDHAU-FQEVSTJZSA-N 336.391 4.846 0 1 EJAF Cc1ccc2c(c1)[C@@H](OC1C[C@@H]3CC[C@@H](C1)N3C)c1ccccc1CC2 101107239 ZVJKWNUTNBSFNC-SKPFHBQLSA-N 347.502 4.825 0 1 EJAF CCc1ccc(-c2nc3nc(Br)ccc3[nH]2)cc1CC 586881526 XARQTLZKOJFDQF-UHFFFAOYSA-N 330.229 4.512 0 1 EJAF COc1cc(/C=C/c2nc3cccc(C)c3[nH]2)ccc1Br 586978099 WWKMGVMPLHCCQY-VQHVLOKHSA-N 343.224 4.813 0 1 EJAF Cc1cc2nc(-c3c(F)c(F)c(S)c(F)c3F)[nH]c2cc1F 587135188 VAVUMBUGXCCVJL-UHFFFAOYSA-N 330.281 4.523 0 1 EJAF Cc1cccc(NC(=O)Cc2nc3cc(Cl)c(Cl)cc3[nH]2)c1C 587238925 IKSUNGQGJHDLFV-UHFFFAOYSA-N 348.233 4.668 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc([C@H]3CCCCO3)s1)O2 587409201 HEROTHHZQLAFER-HZPDHXFCSA-N 343.448 4.587 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(CCC[C@H](Cc4ccccc4)C1)[C@@H](C2)C3=O 587446879 HJRLQPUJCHRMQP-BVZALQNUSA-N 348.442 4.614 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc(C)n(CCC)c1C)CC2=O 587471813 VPTHDMLASCPDJZ-FQEVSTJZSA-N 341.451 4.880 0 1 EJAF Cc1cc(-c2[nH]c3c(C(=O)O)cccc3c2C)ccc1Br 587637154 WLDXTTOYOZCQJN-UHFFFAOYSA-N 344.208 4.912 0 1 EJAF Cc1c(-c2cc(Cl)cc(Cl)c2O)[nH]c2c(C(=O)O)cccc12 587638124 JKLRJAACBQVIDE-UHFFFAOYSA-N 336.174 4.854 0 1 EJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2ccc3nc(C)ccc3c2[nH]1 587929174 GSTNQHJPNCWKQI-AOMKIAJQSA-N 343.430 4.873 0 1 EJAF COc1ccc2c(c1)CCC=C2Cc1nc2c(C)cnc(Cl)c2[nH]1 587933982 CPOGRKXCDCJLPW-UHFFFAOYSA-N 339.826 4.501 0 1 EJAF Fc1cccc2c1SCC[C@]21c2c(F)cccc2C[C@H]2CCCN21 963106770 WBBKLNXKSYZEMC-JLTOFOAXSA-N 343.442 4.725 0 1 EJAF Cc1[nH]c2ccc(Br)cc2c1C[C@H](N)c1ccc(F)cc1 1857537892 JFVYRKBRZJZDAW-INIZCTEOSA-N 347.231 4.620 0 1 EJAF CC(=O)O[C@]1(CO)C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@H]1C3 2356440698 MABCYTNXYSHQPI-ISYHVGNFSA-N 348.527 4.713 0 1 EJAF CO[C@H]1CC=C(C)C[C@H]2C=C(CCC(C(C)C)=CC=C1C)C(=O)O2 2356527977 NDOJFBJQGLEMIG-PMACEKPBSA-N 330.468 4.902 0 1 EJAF CCn1c2ccccc2c2ccc(NC(=O)CCc3ccncc3)cc21 13475346 IDFJNVMQFAKDBG-UHFFFAOYSA-N 343.430 4.781 0 1 EJAF O=C(c1ccc(Cl)cc1Cl)[C@@H](Cn1ccnc1)c1ccccc1 26404983 CAEYYLSOEAGNGX-INIZCTEOSA-N 345.229 4.857 0 1 EJAF O[C@@H](/C=C/c1ccccc1)CN(Cc1ccccc1)Cc1ccccc1 38986080 NIRRKVRFGCIZQM-JOPBRCQMSA-N 343.470 4.763 0 1 EJAF CC(C)n1c(=S)nc(-c2ccc(F)cc2)c2cc3c(cc21)OCO3 39290321 OQDUDVHEXRQMRX-UHFFFAOYSA-N 342.395 4.881 0 1 EJAF Oc1ccc(-c2cc(-c3ccc(O)cc3)n(-c3ccccc3)n2)cc1 72106218 AJSLYFWSJDMYLY-UHFFFAOYSA-N 328.371 4.618 0 1 EJAF Fc1ccccc1CNc1cc(Oc2cccc3cccnc23)ncn1 82067757 YIGXMCMMZZOXQV-UHFFFAOYSA-N 346.365 4.568 0 1 EJAF CC[C@@H](C)Cn1c(C(C)C)nc2c(NCc3cccs3)ncnc21 82178887 HAPDGVDJJDXCJK-CYBMUJFWSA-N 343.500 4.669 0 1 EJAF c1ccc(Cn2cc(-c3ccc4oc5ccccc5c4c3)nn2)cc1 103237275 ZIUFARIJXLRDKR-UHFFFAOYSA-N 325.371 4.893 0 1 EJAF FC(F)(F)c1c(CCc2ccccc2)n2c3c(cccc13)CNCC2 146331681 LHVPGPAHCXMIAZ-UHFFFAOYSA-N 344.380 4.549 0 1 EJAF c1ccc2c(c1)Sc1cnccc1N2CCCN1CCCCC1 212881942 KHBAGGAUXXRBAR-UHFFFAOYSA-N 325.481 4.560 0 1 EJAF O=C(O)CCCC/C=C\CCCCCC[C@@H](O)CCCCCCO 224878325 RTOHUYBUWGAMAI-VSERLBFKSA-N 342.520 4.832 0 1 EJAF COc1cc2nc(CCCCCCCCCCCO)[nH]c2cc1F 586894374 BQNYOKDMXAMPER-UHFFFAOYSA-N 336.451 4.756 0 1 EJAF Cc1ncc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c(C)n1 587105808 ICUIGFNMGBKGMQ-UHFFFAOYSA-N 337.382 4.520 0 1 EJAF C[C@H](Oc1ccc(F)cc1)c1nc2cc(Cl)c(F)c(F)c2[nH]1 587168996 PPZLYTVAMKCNME-ZETCQYMHSA-N 326.705 4.774 0 1 EJAF Cc1c(-c2cc3c4c(cccc4n2)CC3)nnn1-c1cccc(Cl)c1 587209420 PBFVEOHKOGCMTC-UHFFFAOYSA-N 346.821 4.543 0 1 EJAF CC(C)C1CC2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587348097 CGYWCXJZMZLSTH-XGMGDGQCSA-N 340.394 4.695 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(C(F)(F)F)c1C)O2 587382774 SCCMKLCPYGPEAQ-INIZCTEOSA-N 335.325 4.611 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1coc(-c3ccccc3)n1)CC2=O 587492014 VSMLINIZVIPVGS-LJQANCHMSA-N 349.386 4.706 0 1 EJAF Nc1ccc([C@]2(C3CCC3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587511110 NIHRAPLPMNRUGJ-HSZRJFAPSA-N 347.458 4.808 0 1 EJAF C=Cc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587602380 JSNKVRDXECOBFS-DENIHFKCSA-N 344.366 4.738 0 1 EJAF Nc1ccc(C(=O)Oc2c(-c3ccccc3)[nH]c3cccc(F)c23)cc1 587635795 MWVHPZLSKXSHGO-UHFFFAOYSA-N 346.361 4.775 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(C2=CCCCC2)N1 587816453 YKEFIQAYOGAERR-GTNSWQLSSA-N 338.264 4.838 0 1 EJAF C=C(c1cc(OC)c(OC)c(OC)c1)c1csc2ccccc12 653791852 DXIMSDLHVHJUFO-UHFFFAOYSA-N 326.417 4.989 0 1 EJAF N=C(N)c1ccc2[nH]c(-c3cc(-c4cccs4)ccc3O)cc2c1 653834993 XIVYNVGOIKNHQT-UHFFFAOYSA-N 333.416 4.553 0 1 EJAF Fc1ccc([C@]2(C3CC3)c3ccc(F)cc3C[C@H]3CCCN32)c(F)c1 963096235 DAEYVGSIIWQYTQ-UTKZUKDTSA-N 343.392 4.778 0 1 EJAF C[C@H]1[C@@H]2C[C@H]([C@H](OC(=O)Nc3cccc(Cl)c3)C2)[C@H]2CCCCN12 203468495 MZWXSCIEMPUFNK-KISNFGTJSA-N 348.874 4.540 0 3 EJAF COc1ccc(-c2nc3ccc(C)cn3c2NCc2ccccc2)cc1 319777 SUHWFUUGWZESRF-UHFFFAOYSA-N 343.430 4.930 0 1 EJAF CC(C)(C)c1nnc(NC(=O)Nc2cccc(Cl)c2Cl)s1 26180161 NCOBQBZNHFJLGC-UHFFFAOYSA-N 345.255 4.786 0 1 EJAF CC1(C)CN([C@@H]2C[C@H](c3ccsc3)c3ccc(Cl)cc32)CCN1 34800998 YSCQLSNJEINTEZ-SJLPKXTDSA-N 346.927 4.662 0 1 EJAF COc1ccccc1CC(=O)C[C@H](Cc1cccc2ccccc12)OC 40937935 BBPGRVDHTOZEIH-NRFANRHFSA-N 348.442 4.608 0 1 EJAF Clc1ccccc1-c1cc(-c2cnc(C3CCNCC3)s2)on1 42890383 CDIJNDSAFKAFTM-UHFFFAOYSA-N 345.855 4.586 0 1 EJAF Clc1ccc(C2(CN3CCOCC3)CCCCC2)cc1Cl 66079227 YOVGBLUPSNTJCU-UHFFFAOYSA-N 328.283 4.528 0 1 EJAF CC(C)C(=O)N(C)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 71319376 FJNVLXSNGVPGNA-UHFFFAOYSA-N 328.799 4.767 0 1 EJAF CCCCOCCCNc1cc(-c2ccc(C(C)C)cc2)ncn1 82161713 YNBOQUDMQFCHBX-UHFFFAOYSA-N 327.472 4.886 0 1 EJAF CCOc1ccc(-c2cc(N[C@H]3C[C@@H]3c3ccccc3)ncn2)cc1 82161923 GUEOFWFJLMOZAS-QUCCMNQESA-N 331.419 4.510 0 1 EJAF Nc1ccc2c(NCCc3ccccc3)nc(-c3ccccc3)nc2c1 95920856 TZGHZEALSHYAJC-UHFFFAOYSA-N 340.430 4.534 0 1 EJAF in-vitro Cc1oc(CCC(=O)O)cc1COc1ccc(-c2ccccc2)cc1 142207186 XTILGJZDJAXWKZ-UHFFFAOYSA-N 336.387 4.851 0 1 EJAF CC[C@H](c1ccccc1)[C@H]1C(=O)CC2(CCCCCCC2)OC1=O 169714980 ZDZOOCJCLUVXBL-MJGOQNOKSA-N 328.452 4.796 0 1 EJAF Cc1ccc(-c2ccc(C[C@]3(C)SC(=O)[C@H](C)C3=O)cc2)s1 169720258 WKHYKAJCGGSRGA-XIKOKIGWSA-N 330.474 4.503 0 1 EJAF Clc1cc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2c(Cl)n1 586887080 SQLYRRVTNOSSKO-APPDUMDISA-N 330.218 4.636 0 1 EJAF Cc1cncc2nc(-c3csc(-c4ccc(Cl)cc4)n3)[nH]c12 587016500 XBDNRCLLVFBEQQ-UHFFFAOYSA-N 326.812 4.710 0 1 EJAF CC(C)(C)c1cccc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c12 587017023 RBZKLIRXFZQKBK-CQSZACIVSA-N 327.453 4.835 0 1 EJAF Cc1ccc2c3c(c4c(nc13)[C@H](OC(C)C)C4)-c1ccccc1C2=O 587099537 LTWZHJDXEOOQLU-QGZVFWFLSA-N 329.399 4.777 0 1 EJAF COC(=O)c1cccc2nc(-c3cccc(-c4ccccc4F)c3)[nH]c12 587152615 BDKYXKXQVUXUBO-UHFFFAOYSA-N 346.361 4.823 0 1 EJAF Cc1ccc2nc(C[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]c2c1C 587202531 AVGXLRKPXSIQNN-OAHLLOKOSA-N 345.487 4.662 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1ccccc1[C@@H](O)C3 587207253 OZADNGLKIFQACP-FQEVSTJZSA-N 349.389 4.703 0 1 EJAF COc1ccc2cc([C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)ccc2c1 587404571 XVSHWCKDASYOQR-QFIPXVFZSA-N 347.414 4.620 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(Cl)c(C)cc1O)CC2=O 587459892 ITIXSTHMQLBWKL-GOSISDBHSA-N 346.810 4.719 0 1 EJAF COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(F)c1F 587501637 CQJXQUUTAWHYSL-KRWDZBQOSA-N 344.357 4.559 0 1 EJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1CC1=CCCCC1 587604595 XFYGOZWTDZJRSS-RBUKOAKNSA-N 336.387 4.613 0 1 EJAF CCOc1ccccc1-c1cccc(-c2nc3ccc(CO)cc3[nH]2)c1 587779538 AGRWMZRPBWUBOF-UHFFFAOYSA-N 344.414 4.788 0 1 EJAF Cc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587816487 YWPFWWBJOKPCQJ-KPZWWZAWSA-N 348.259 4.694 0 1 EJAF COc1cccc([C@H](C)Cc2nc3ccc4nc(C)ccc4c3[nH]2)c1 587933203 ZAUDRSZBPBNWBT-CYBMUJFWSA-N 331.419 4.774 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](C)(CCC(=O)c2ccco2)N1 962944946 GHPHRFWPYJPYPI-QKKBWIMNSA-N 336.435 4.564 0 1 EJAF O=C(O)CNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1 1772641620 ZGQKGNHYZYGEGZ-UHFFFAOYSA-N 347.439 4.896 0 1 EJAF CCOP(=O)(/C=C/c1ccc(F)c(Br)c1)OCC 1772653851 DBJIZISRDNOHRE-BQYQJAHWSA-N 337.125 4.825 0 1 EJAF CCCCC[C@H](O)c1cccc(OCc2cccc(C(=O)OC)c2)c1 25986050 KCQSBXMEYVWWJK-FQEVSTJZSA-N 342.435 4.666 0 1 EJAF OCc1ccc(-c2cncc(Nc3ccc(F)c(Cl)c3)c2)cc1 35857580 DJLNUZQQFHLJNL-UHFFFAOYSA-N 328.774 4.777 0 1 EJAF CC1(C)C[C@@H](NC(=S)Nc2ccccc2)c2cc(Cl)ccc2O1 40876844 UHBQMDJDZKZNBH-OAHLLOKOSA-N 346.883 4.929 0 1 EJAF Cc1cc(NC(=O)Nc2ccc3ccn(C)c3c2)c2ccccc2n1 45209820 YNCHGDBUMXYDAQ-UHFFFAOYSA-N 330.391 4.679 0 1 EJAF O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(/C=C\c2ccccc2)cc1 45284045 DVAPGBUSTKYDCE-SSSWZJSRSA-N 344.410 4.932 0 1 EJAF CCCCCn1c(C(C)C)nc2c(NCc3ccccc3)ncnc21 82221657 ZYLCBVRYYSXSAN-UHFFFAOYSA-N 337.471 4.752 0 1 EJAF COc1ccc2c(OC)ccc(CN[C@H]3C[C@@H]3c3ccccc3)c2c1 113368441 USIYWAXHDVITSD-RTWAWAEBSA-N 333.431 4.503 0 1 EJAF O=C(Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1)c1cccs1 164792990 HYVQLXBIPNFFSV-UHFFFAOYSA-N 337.379 4.683 0 1 EJAF Oc1ccc(-c2cc(-c3ccccn3)cc(-c3ccc(O)cc3)n2)cc1 473136157 YHUXFEIORFCIEC-UHFFFAOYSA-N 340.382 4.889 0 1 EJAF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2c(Cl)c(Cl)cnc2[nH]1 587150616 NRTNREDVZZFBMQ-ZCFIWIBFSA-N 344.148 4.683 0 1 EJAF CCCc1nc(-c2nc3c(C)ccc(C)c3[nH]2)nn1-c1ccccc1F 587155267 CPKAXPAHLGOXIU-UHFFFAOYSA-N 349.413 4.519 0 1 EJAF CCCc1nc(-c2nc3c(C)c(C)ccc3[nH]2)nn1-c1ccccc1F 587155824 ICOMCCIYHINLDK-UHFFFAOYSA-N 349.413 4.519 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OC3CCCC3)cc1)O2 587404101 VEDWFWXLCKCIAH-HXUWFJFHSA-N 337.419 4.605 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(c1ccccc1C1CCC1)[C@@H](C2)C3=O 587446119 UHICWHWDIDJHQG-AVRDEDQJSA-N 334.415 4.626 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(C)c(F)c1F)CC2=O 587466310 NCLOAFFWRYRJOI-FQEVSTJZSA-N 346.373 4.812 0 1 EJAF COc1cccc(C[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587525640 QZDVRQTUXCPVOD-QFIPXVFZSA-N 336.431 4.541 0 1 EJAF Cc1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587817273 BEHVTGOEULWZDV-APPDUMDISA-N 334.232 4.520 0 1 EJAF Cc1cc(C)cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587818542 IMNKRHYMIHWXPX-KPZWWZAWSA-N 348.259 4.829 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(CCC)c1cn(CC)nc1C 963235586 XAFBOAXFPWTRBM-JTSKRJEESA-N 339.527 4.912 0 1 EJAF CCOP(=O)(/C=C/c1ccc(OC)c(Br)c1)OCC 1772604375 VNZJVVYZGUBSND-CMDGGOBGSA-N 349.161 4.695 0 1 EJAF C=CC(C)=CC[C@@H]1C(CO)=C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]12C 2356595661 PBJLZMRCFXSVIM-XAPVIXHLSA-N 346.511 4.822 0 1 EJAF CC(=O)OC[C@]12CC[C@](C)(O)[C@@H]3C[C@@]31[C@@H]1CC[C@@H](C(C)C)[C@]1(C)CC2 2356646559 HDXBABDTJZLDOP-QYLGYJGISA-N 348.527 4.569 0 1 EJAF CC1(C)OC(=O)C2=C(C[C@@H](C3CCCCC3)O[C@H]2c2ccccc2)O1 95570304 QVRRJOPFNWKUJL-LPHOPBHVSA-N 342.435 4.661 0 3 EJAF CN(C)CCC[C@@H]1c2ccccc2Sc2ccc(Cl)cc2[C@H]1O 347704 XBNLEWFFGFWJLC-BEFAXECRSA-N 347.911 4.964 0 1 EJAF CC(C)N(Cc1ccccc1)C(=O)c1cc2ccc3cccnc3c2[nH]1 8596068 ZKIRAAYIYUNIAB-UHFFFAOYSA-N 343.430 4.767 0 1 EJAF C[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)Nc1ccccn1 26943723 IIQBXRMRMZEDNV-WQYAFRAASA-N 340.426 4.563 0 1 EJAF Cc1ccc2c(c1)[C@@H]1CCN[C@@H](Cc3cccc4ccccc34)[C@@H]1N2 40460546 UBWSICCCWLIMEQ-AJSBUHFISA-N 328.459 4.631 0 1 EJAF CC1CCC(NC(=O)c2cc3cc(Cl)cc(Cl)c3[nH]2)CC1 103285446 IUKXQEPKXDMIEH-UHFFFAOYSA-N 325.239 4.783 0 1 EJAF O[C@@H]1c2[nH]c3ccc(Cl)c(Cl)c3c2[C@@H](C(F)(F)F)C[C@H]1F 261145056 NSEVSBGCUNFOHU-HNSGYQEPSA-N 342.119 4.896 0 1 EJAF Cc1ccc2ccccc2c1-c1nc2cc3c(cc2[nH]1)OCCCO3 586884758 YNEASAXMPOQWTF-UHFFFAOYSA-N 330.387 4.853 0 1 EJAF CCc1cc(OCc2nc3cc(OC)c(C)cc3[nH]2)ccc1Cl 587053029 ZBYBVLBDCYIBPZ-UHFFFAOYSA-N 330.815 4.675 0 1 EJAF Clc1cccc(/C=C/c2nc3cc4cn[nH]c4cc3[nH]2)c1Cl 587053421 CZBLBDGWQUITAM-SNAWJCMRSA-N 329.190 4.916 0 1 EJAF Cc1ccc2c3c(c(C(C)C)c(C(=O)O)nc13)-c1ccccc1C2=O 587100870 PSPOBFQRHFDYCI-UHFFFAOYSA-N 331.371 4.576 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(F)c3ccccc13)O2 587387290 QCPGOCCCEHQMJA-OAQYLSRUSA-N 335.378 4.750 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](C[C@@H](C)CCCC(C)(C)O)CC2=O 587488453 JFELFHAYHGVBLO-GJZGRUSLSA-N 348.483 4.646 0 1 EJAF O=C1CC2(CC(Cc3ccccc3)C2)Oc2c1ccc1c2CCCC1 587526113 QYEAKWPEHARMHQ-UHFFFAOYSA-N 332.443 4.922 0 1 EJAF CCC(C)(C)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587812394 QMRCMYXJMORPCL-QLJPJBMISA-N 328.269 4.774 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@H]2C(C)(C)C)N1 587817710 AIXGPCVHAZKMIR-ANTHHZPCSA-N 340.280 4.774 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(O)ccc2Cl)N1 962946858 MBCODOBGYCMTNO-JEOXALJRSA-N 326.827 4.541 0 1 EJAF Cc1nn(-c2ccc(CN)cc2)c(C)c1-c1ccc(C(F)(F)F)cc1 1857568356 FPSVCGWUMGXYMT-UHFFFAOYSA-N 345.368 4.634 0 1 EJAF CCCC[C@@H](C(=O)c1ccc(OCCN(C)C)cc1)c1ccccc1 1911585211 RWPUKMANYARCJR-OAQYLSRUSA-N 339.479 4.784 0 1 EJAF CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 5459356 YGMDGLJSAVHRSV-PJOSQKIZSA-N 344.495 4.696 0 3 EJAF C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](c3cc[nH]n3)CC[C@H]12 17002670 XUSSDKMAUSOQSK-LCYVZWTKSA-N 340.511 4.817 0 3 EJAF Clc1ccc(OCCNCc2ccsc2)c2c(Cl)c[nH]c12 13798067 UFFBDVWULOBAQK-UHFFFAOYSA-N 341.263 4.705 0 1 EJAF Oc1cccc(Br)c1Oc1ccc(Br)cc1 14676761 PLNFRSUTKZWTMB-UHFFFAOYSA-N 344.002 4.710 0 1 EJAF biogenic C[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)Nc1cccnc1 26967972 SWYHIXTZTDSZEV-WNKCOHSCSA-N 340.426 4.563 0 1 EJAF CC(C)(C)c1ccc(-n2nnc(-c3ccc(C(F)(F)F)cc3)n2)cc1 29040538 LWUQGENLMSVQPX-UHFFFAOYSA-N 346.356 4.646 0 1 EJAF CC1(C)[C@H]2CC[C@@H](CNCc3coc(-c4ccc(F)cc4)n3)[C@@H]1C2 72102524 PZSHNHUXFVAIFN-MPGHIAIKSA-N 328.431 4.643 0 1 EJAF CCCc1cc2ccccc2nc1-c1cn(-c2ccc(F)cc2)nn1 95589604 LPFPTNQFJWKQNR-UHFFFAOYSA-N 332.382 4.574 0 1 EJAF Nc1cccc(-c2ccc3c(=O)[nH]c(Nc4ccccc4)cc3c2)c1 96018393 OURCBWJERHUWHH-UHFFFAOYSA-N 327.387 4.521 0 1 EJAF CC(=O)OC[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@]12CC[C@]3(C)O 238765551 LKNVAANUPKAKGZ-XZNYGTFNSA-N 348.527 4.713 0 1 EJAF Cc1nc(-c2c[nH]cc2-c2nc3cnc4ccccc4c3[nH]2)cs1 587022529 ZWDVVOSGCFJXEQ-UHFFFAOYSA-N 331.404 4.538 0 1 EJAF Cc1ccc2c3c(cc(Cc4ccccn4)nc13)-c1ccccc1C2=O 587096007 BDPXUUVGPMBQCS-UHFFFAOYSA-N 336.394 4.740 0 1 EJAF COc1ccc2nc(Cc3ccc(-c4ccccc4)c(F)c3)[nH]c2c1 587145698 OOMYYPYGIVTKQS-UHFFFAOYSA-N 332.378 4.968 0 1 EJAF Fc1ccc(/C=C\c2nc3c(Cl)c(Cl)cnc3[nH]2)c(F)c1 587148730 KSXNRUQAWKKBSF-RQOWECAXSA-N 326.133 4.713 0 1 EJAF COc1cc2c3c(c1)O[C@@](c1cc(C)sc1C)(C(C)C)[C@@H](C2)C3=O 587450989 HNRFJOARZTZNLC-OXJNMPFZSA-N 342.460 4.672 0 1 EJAF O=C1C[C@H](c2ccnc(Cl)c2Cl)Oc2c1ccc1c2CCCC1 587502210 UIGPRWOPFAEXOM-OAHLLOKOSA-N 348.229 4.974 0 1 EJAF C[C@@H]1Cc2ccc(F)cc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587510095 UTIORHUDWLZKAH-DMZKTXOQSA-N 336.406 4.757 0 1 EJAF CCOc1cccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587520862 BNTNJJYQDJSLBC-QFIPXVFZSA-N 336.431 4.845 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@@H](C3CC3)C2)N1 587818326 QMQPDPQGJMRXJI-OMXAPOSASA-N 338.264 4.528 0 1 EJAF O=C(O)c1cc(-c2ccc(-c3cccnc3)cc2)nc2ccccc12 1250604456 CAPQZSHPBOFCFC-UHFFFAOYSA-N 326.355 4.662 0 1 EJAF Cc1nn(C(=O)C2CCCC2)c(N)c1-c1ccc(Cl)c(Cl)c1 1857652852 UPSAZRGGFSAHAM-UHFFFAOYSA-N 338.238 4.578 0 1 EJAF COc1ccc([C@](C)(O)c2nc(-c3ccc(Cl)cc3)cs2)cc1 61929738 KNRFCENOGUIFKZ-SFHVURJKSA-N 345.851 4.728 0 3 EJAF CC(C)(C)NC(=O)[C@H](C1CC1)n1c(-c2ccccc2)nc2ccccc21 95600093 FMQYBHIXNBNFNC-IBGZPJMESA-N 347.462 4.569 0 3 EJAF CCc1ccc(Nc2cc(C(=O)N3CCCC3)c3ccccc3n2)cc1 429185 OJYZVENLCULTNB-UHFFFAOYSA-N 345.446 4.777 0 1 EJAF O=C(C[C@@H](C(=O)c1cccs1)c1ccccc1)c1ccccc1O 1861765 JPGNCOUKNQQTIF-MRXNPFEDSA-N 336.412 4.693 0 1 EJAF CC(=O)CCCCCCCCCC[C@H]1CC[C@@H](OC(C)=O)[C@H](C)N1 13384075 AACOWOOKWQCRBQ-YSIASYRMSA-N 339.520 4.549 0 1 EJAF biogenic,in-vitro CCCCCC[C@@H]1CC(=O)[C@@H]2CCCC[C@]23CC[C@@H](Cl)CN13 13430655 GMYMXBPMBUGRPG-VXNCWWDNSA-N 325.924 4.930 0 1 EJAF biogenic Cc1c(C)n(-c2ccccc2)c2nc(-c3ccccc3Cl)nc(N)c12 26719605 HSPVAVBSXPWBLK-UHFFFAOYSA-N 348.837 4.940 0 1 EJAF Cc1ccc2c(c1)C(C)(C)[C@H]1CCN3Cc4ccccc4C[C@H]3[C@H]1N2 26731102 BRTLEVLABXVZDI-NYVOZVTQSA-N 332.491 4.514 0 1 EJAF CCc1n[nH]c(CC)c1CCCCCCOc1ccc(OC)cc1 27767154 XWHJCWPYDADDMA-UHFFFAOYSA-N 330.472 4.725 0 1 EJAF Fc1ccc([C@H](c2ccn(-c3ccc(F)cc3)c2)n2ccnc2)cc1 28239667 BTKUBELCONMVFQ-HXUWFJFHSA-N 335.357 4.590 0 1 EJAF CCCCCC1=NN(C(=O)NCc2ccccc2)C[C@H]1c1ccccc1 62225254 SZWAYBUJHLEIDI-FQEVSTJZSA-N 349.478 4.932 0 1 EJAF CCO[P@@](=O)(NC1CCCC1)Oc1ccc(Br)cc1 72126128 VANBKRJTDBQMHP-IBGZPJMESA-N 348.177 4.505 0 1 EJAF Cc1cccc(C)c1Nc1nnc([C@@H](O)c2ccc(Cl)cc2)s1 82078400 WTCXZVUDCQSGQA-HNNXBMFYSA-N 345.855 4.634 0 1 EJAF Cc1ccccc1NC1=NN=Cc2cc3cccc(C)c3nc2S1 98083630 UYUQPDRCHDFGPC-UHFFFAOYSA-N 332.432 4.759 0 1 EJAF COc1cc(/C(=C\O)c2ccc3ccccc3c2)cc(OC)c1OC 101666146 VWHGYVNZJCGZHU-AQTBWJFISA-N 336.387 4.813 0 1 EJAF CCOc1cc(N2CC3=C(CCCC3)C2=O)c(Cl)cc1Cl 103210140 QIJLWVBFQWZRJH-UHFFFAOYSA-N 326.223 4.609 0 1 EJAF C[C@@H]([C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)N(C)C 255271544 UJGXCOFZMJCRLN-SBVJFDTMSA-N 345.571 4.876 0 1 EJAF Clc1cccc(/C=C\c2nc3cc4c(cc3[nH]2)OCCO4)c1Cl 587053604 GGLUJFKRLUQWBZ-PLNGDYQASA-N 347.201 4.811 0 1 EJAF Fc1ccccc1-c1cccc(-c2nc3cc4cn[nH]c4cc3[nH]2)c1 587152586 AHJLVCCIIHGXIS-UHFFFAOYSA-N 328.350 4.912 0 1 EJAF N[C@H](Cc1c[nH]c2ccc(F)cc12)c1nc2cc3ccccc3cc2[nH]1 587175472 SMTYTNLACRXSBV-QGZVFWFLSA-N 344.393 4.579 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc3ccccc3n1C)CC2=O 587474987 JIXFJOQZFGOZQG-HXUWFJFHSA-N 335.403 4.543 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cn(C)c3ccc(C)cc13)CC2=O 587475734 OKIGBTQSHVTMMS-NRFANRHFSA-N 349.430 4.851 0 1 EJAF C[C@]1(c2c(F)cccc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587505148 KRCYPTDASJUAPA-HXUWFJFHSA-N 328.358 4.724 0 1 EJAF O=C1C[C@@H](Cc2ccc(F)cc2Cl)Oc2c1ccc1c2CCCC1 587507971 WPSWZWUSXMIJMT-OAHLLOKOSA-N 344.813 4.934 0 1 EJAF Cc1[nH]c2cccc(F)c2c1C(=O)N(C)Cc1cccc(Cl)c1 587633098 RNDIHPMOSINSOT-UHFFFAOYSA-N 330.790 4.541 0 1 EJAF Cc1[nH]c2cc(F)ccc2c1C(=O)Nc1cccc(C(F)(F)F)c1 587633699 JLYKIYJUCZGMOP-UHFFFAOYSA-N 336.288 4.887 0 1 EJAF CCc1[nH]c2c(C(=O)O)cccc2c1-c1ccccc1Br 587637169 WZIGDLSDIZBVLG-UHFFFAOYSA-N 344.208 4.858 0 1 EJAF Cc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587849834 WHIKNUYXKZLVLR-ANRSDYALSA-N 340.261 4.582 0 1 EJAF C/C=C1/[C@H](O)C[C@H]2[C@@H]3CC[C@@H]4C[C@H](NCC)CC[C@]4(C)[C@H]3CC[C@]12C 1772576224 YKSSCHLSKKEPGG-ZCIWQMHOSA-N 345.571 4.924 0 1 EJAF CCCc1nn(C)c2c(NCC(C)C)nc(/C=C/c3ccccc3)nc12 1857562154 DUINACMEXWFBFV-OUKQBFOZSA-N 349.482 4.554 0 1 EJAF O=C1Cc2cc(-c3c(Cl)cccc3OC(F)(F)F)cc(F)c2N1 1857761236 UIHAKIQDNUUYNT-UHFFFAOYSA-N 345.679 4.539 0 1 EJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)Oc3cc(O)c(O)cc3C(=O)[C@@H]12 14683856 UVKYMKMZOUXEAN-KRZXBLKESA-N 344.451 4.674 0 1 EJAF biogenic CC(C)c1c(O)c2c(c3c1OCO3)[C@]1(C)CCCC(C)(C)[C@H]1[C@H]2C=O 14719583 WZYATGGRHPWBCT-DKIOLRDMSA-N 344.451 4.624 0 1 EJAF biogenic COc1cccc2c1-c1ccc(NC(C)=O)cc1[C@@H](c1ccccc1)O2 26182338 NPJUEJROUXNDFX-JOCHJYFZSA-N 345.398 4.802 0 1 EJAF Cc1ccc2c(c1)[C@H]1CCN[C@@H](Cc3cccc4ccccc34)[C@@H]1N2 26672534 UBWSICCCWLIMEQ-WTIAFYNJSA-N 328.459 4.631 0 1 EJAF CC[C@@](C)(c1ccc(O)cc1)[C@H](CCCCN)c1ccc(O)cc1 29323397 FHTUZNACYOYMND-RTWAWAEBSA-N 327.468 4.678 0 1 EJAF Cc1[nH]c(C)c(-c2ccc(-c3ccccc3F)nc2)c(=O)c1Cl 45189420 BSEVEQUYICLZPZ-UHFFFAOYSA-N 328.774 4.513 0 1 EJAF CC(C)=CCOc1cc(C)c2c(OCC=C(C)C)cc(=O)oc2c1 71281256 YYRFSVLPVFHWOJ-UHFFFAOYSA-N 328.408 4.791 0 1 EJAF CCc1nnc(-c2ccc(-c3ccccc3)nc2)n1-c1ccccc1F 96283522 PNFIZBYDSLBYNC-UHFFFAOYSA-N 344.393 4.698 0 1 EJAF Cc1cc2c3ccccc3n3c2c2c1O[C@]1(C)C[C@H]2[C@@H](C[C@H]1O)C3(C)C 100827340 SIYXICWJEWHFMI-MERUMYRGSA-N 347.458 4.857 0 1 EJAF endogenous,in-man Clc1cccc([C@@H](OC2C[C@@H]3CC[C@@H](C2)N3)c2ccccc2)c1 100872637 VBIBMSGIVNIIOD-BJLQDIEVSA-N 327.855 4.729 0 1 EJAF C[C@H](C(=O)Nc1ccc([C@H]2CCCNC2)cc1)c1cccc(Cl)c1 117728125 LRXIKLKVAKSVPP-YOEHRIQHSA-N 342.870 4.549 0 1 EJAF COc1ccc(Nc2nc(C)nc3c(Cc4ccccc4)c[nH]c23)cc1 169331505 BUPGIFWGVHBJEW-UHFFFAOYSA-N 344.418 4.609 0 1 EJAF CCOC(=O)C1=C(C)NC(c2ccccc2)=C[C@H]1c1ccc(C)cc1 169348102 WVBSXFXYFWMWMR-IBGZPJMESA-N 333.431 4.560 0 1 EJAF CC1=CC[C@H](C(C)C)[C@@](C)(CCC(=O)O)[C@@H]1CC/C(C)=C\C(=O)O 238737275 RTFZSQZXZDXAHA-LMBPUIDJSA-N 336.472 4.907 0 1 EJAF FC(F)(F)Oc1cc(Br)cc2nc(C3=CCCC3)[nH]c12 586884548 QTISATXMHUKQBH-UHFFFAOYSA-N 347.134 4.791 0 1 EJAF CC(C)C[C@H](O)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 586900295 CSWRSULHHINHDV-INIZCTEOSA-N 337.448 4.919 0 1 EJAF FC(F)(F)c1ccc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2c1 587017448 WVUWEAFGECBGDS-GFCCVEGCSA-N 339.342 4.557 0 1 EJAF CCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1F 587504436 JUCHGLNBMXDZHR-HXUWFJFHSA-N 340.394 4.810 0 1 EJAF C[C@@]1(c2ccc(F)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587506013 NKFSNSDAJFERCO-FQEVSTJZSA-N 328.358 4.724 0 1 EJAF CCC[C@@]1(c2c(C)n[nH]c2C)CC(=O)c2ccc3c(c2O1)CCCC3 587527133 SYPFZZSSHNJOPN-NRFANRHFSA-N 338.451 4.566 0 1 EJAF Cc1cc(C(F)(F)F)cc(-n2nc3cc2Oc2ccc(F)cc2-3)n1 587873710 HTAZKNQWMCDJQN-UHFFFAOYSA-N 335.260 4.506 0 1 EJAF O=C(O)c1cc2nc(/C=C\c3cccc4ccccc34)[nH]c2cc1F 587969467 UCLCROCLWVOOCP-HJWRWDBZSA-N 332.334 4.724 0 1 EJAF CCC(C)=CC(=O)O[C@@H]1CC[C@](C)(O)[C@H]2CC(C(C)C)=CC[C@]21C 2356465253 LMHRWOCMLHBWKW-ZSXPUABSSA-N 334.500 4.798 0 1 EJAF CC[C@H](C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@H](C)[C@@]12C 2356589179 CMCOPWASESUDRF-FXZWHMERSA-N 332.440 4.857 0 1 EJAF CC1(C)O[C@@]2([C@@H]3CCC[C@@H](Cc4ccccc4)C3)CC[C@H]1[C@H](N)C2 2356664784 HZFQAIPMRCBXFO-YWQQVWADSA-N 327.512 4.711 0 1 EJAF CCCc1nc2ccc(Br)cn2c1Cc1ccccc1 72136622 XFIHYZSBKWYLOA-UHFFFAOYSA-N 329.241 4.640 0 3 EJAF COc1ccccc1[C@H]1Nc2ccc(C(=O)O)cc2[C@H]2[C@H]3CC[C@H](C3)[C@@H]12 6389410 IZWUCCUWLLDQMI-HMLKNOLNSA-N 349.430 4.690 0 1 EJAF COc1c(O)c2c(c(O)c1C(C)C)C(=O)[C@H]1C(C)(C)CCC[C@]21C 14719591 PZLPUCMOBKVMOI-AZUAARDMSA-N 332.440 4.510 0 1 EJAF biogenic CC(C)(C)c1oncc1C(=S)Nc1ccc(OC(F)(F)F)cc1 26281423 NIRKLROWTIXVRH-UHFFFAOYSA-N 344.358 4.658 0 1 EJAF CC1CCN(C(=O)c2cccc(Sc3ccccc3Cl)n2)CC1 29050398 DFXACCHKZIRPKU-UHFFFAOYSA-N 346.883 4.758 0 1 EJAF CCC1(CC)C(=O)N(c2ccc(Cl)cc2)C(=O)c2ccccc21 40934255 MYYMUYDGAPLQDU-UHFFFAOYSA-N 327.811 4.585 0 1 EJAF COc1ccc(Oc2cc(N[C@H](C)CCc3ccccc3)ncn2)cc1 82067616 JCHMLCPFBALVKQ-MRXNPFEDSA-N 349.434 4.711 0 1 EJAF O=C1NC[C@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 96929859 HTKNCQZCINRNGM-IUODEOHRSA-N 340.637 4.644 0 1 EJAF O=C(Nc1ccccc1)N1CC(Oc2ccc(-c3ccccc3)cc2)C1 114004202 PQSZLQWHLSSGQC-UHFFFAOYSA-N 344.414 4.649 0 1 EJAF O[C@]1(C(F)(F)F)c2ccccc2-c2ccc(OCC3CCC3)cc21 144773233 OVKGBUUDMNEWJI-GOSISDBHSA-N 334.337 4.644 0 1 EJAF COc1cc2nc(-c3ccc(-c4ccc(C)o4)cc3)[nH]c2cc1OC 586902743 GZXMDLDZHUSLRI-UHFFFAOYSA-N 334.375 4.816 0 1 EJAF Fc1c(F)c(F)c2[nH]c(-c3ncsc3-c3ccccc3)nc2c1F 587027742 ISUVKXWQMROLQR-UHFFFAOYSA-N 349.312 4.910 0 1 EJAF Fc1c(F)c(-c2nc3cccc(Cl)c3[nH]2)c(F)c(F)c1S 587133760 BYNULYUHBDBYCM-UHFFFAOYSA-N 332.709 4.728 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCc3cc4ccccc4cc31)O2 587409478 VLAYGRQMYSTKSE-QFIPXVFZSA-N 329.399 4.537 0 1 EJAF O=C1C[C@@H](c2cnc3ccsc3c2)Oc2c1ccc1c2CCCC1 587537489 GEPFTNGMZGYINC-SFHVURJKSA-N 335.428 4.882 0 1 EJAF Fc1cccc(-c2[nH]c3ccc(F)c(Cl)c3c2-n2ccnc2)c1 587630575 LXFOEBNJQQZXLB-UHFFFAOYSA-N 329.737 4.952 0 1 EJAF C[C@H]1C(=O)CC[C@H]1Cc1nc2ccc(Sc3ccccc3)cc2[nH]1 587963756 SETBSRFKPMZBFG-KGLIPLIRSA-N 336.460 4.872 0 1 EJAF CC[C@]1(c2ccc(C)s2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962636739 SVPYLCFYHYBYBK-ZUOKHONESA-N 345.508 4.604 0 1 EJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@H]2c1ccc(-c2ccccc2)nc1 963101164 JNUUPXZHNSPUFR-NZQKXSOJSA-N 344.433 4.998 0 1 EJAF CN(C)c1ccc(-c2ccc(-c3ccc(C(=N)N)c(F)c3)s2)cc1 1772598903 NYAZLYARRUVACF-UHFFFAOYSA-N 339.439 4.571 0 1 EJAF Clc1ccc(/C=C(/Cn2ccnn2)c2ccc(Cl)cc2)cc1 1857554490 WFOVOZCQPARZGI-PTNGSMBKSA-N 330.218 4.826 0 1 EJAF FC(F)(F)c1ccccc1COCC1(c2ccccc2)CCNCC1 18460 TVOGWRZXEVJDQP-UHFFFAOYSA-N 349.396 4.543 0 1 EJAF Clc1ccc([C@H](Cc2ccncc2)c2ccc3c(c2)OCO3)cc1 13442076 FEKRQSLXQVPZGO-SFHVURJKSA-N 337.806 4.838 0 1 EJAF O=C(O)c1c(O)c(-c2ccc(Cl)cc2)nc2cc(Cl)ccc12 35086918 PLWJHTIMCZWJQA-UHFFFAOYSA-N 334.158 4.612 0 1 EJAF Cc1ccccc1-c1nc(CNCc2ccc(C(F)(F)F)cc2)co1 72183033 JISYVKKTOCYCFD-UHFFFAOYSA-N 346.352 4.959 0 1 EJAF C[C@H](CC[C@]1(C)C2=CCC[C@@](C)(C(=O)O)[C@@H]2CC[C@H]1C)CC(=O)O 85828540 RGUIVLSKJWVPDX-KIJMYCCXSA-N 336.472 4.741 0 1 EJAF in-man CC(C)c1n[nH]c(C(=O)O)c1Cc1cccc(-c2ccc(F)cc2)c1 95555579 HBPMBMOLSLNPEH-UHFFFAOYSA-N 338.382 4.628 0 1 EJAF c1ccc([C@@H]2CN(CC3CCCCC3)C[C@H]2NC2CCCCC2)cc1 96926832 SYNJZKLKSNSWKI-XZOQPEGZSA-N 340.555 4.957 0 1 EJAF Cc1n[nH]c2c1[C@@H](c1ccccc1F)C1=C(O)CC(C)(C)CC1=N2 104090769 GBLYHBUCSTZQBN-MRXNPFEDSA-N 325.387 4.707 0 1 EJAF O=C(Nc1nsc2ncc(-c3ccsc3)cc12)C1CCCCC1 299819695 DLXKNBSVVYDBON-UHFFFAOYSA-N 343.477 4.939 0 1 EJAF Cc1ncsc1-c1c[nH]cc1-c1nc2cc(Cl)cc(C)c2[nH]1 587027722 HUQSYHHJILZHCQ-UHFFFAOYSA-N 328.828 4.952 0 1 EJAF COc1cc(-c2nc3cccc(O)c3[nH]2)cc(Cl)c1OCC(C)C 587045674 BNOPNAWRCBATLC-UHFFFAOYSA-N 346.814 4.632 0 1 EJAF Cc1ccc2c(ccc3nc([C@H]4C[C@H]4c4cccc(F)c4F)[nH]c32)n1 587152404 MPZMFIONLJNYCA-KBPBESRZSA-N 335.357 4.969 0 1 EJAF O=Cc1ccc(-c2cc(F)ccc2-c2nc3cc(O)ccc3[nH]2)cc1 587158889 RZVDMBDNYVBGOF-UHFFFAOYSA-N 332.334 4.554 0 1 EJAF COc1ccc(C(C)(C)C)cc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587398547 FFYXEKYODFIAKP-IBGZPJMESA-N 339.435 4.590 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1sc3ccccc3c1C)O2 587413017 LEFPRARRXPQUEQ-HXUWFJFHSA-N 337.444 4.981 0 1 EJAF C[C@@H]1C[C@@H](C)CC2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587817972 OABOKGALOZMJDV-IJLUTSLNSA-N 340.280 4.774 0 1 EJAF CC[C@@]1(Cc2nc3cc(C)c(F)cc3[nH]2)CC(=O)c2ccccc2C1 587962213 VWYPQTRZHASAJS-NRFANRHFSA-N 336.410 4.778 0 1 EJAF CCN(Cc1ccccc1)C(=O)Cn1c2ccccc2c2ccccc21 1857750295 NZRSANOBFLAIGO-UHFFFAOYSA-N 342.442 4.843 0 1 EJAF C[C@@H]1[C@@H](c2ccc3c(c2)OCO3)C[C@@H](c2ccc3c(c2)OCO3)[C@H]1C 2356564561 TVNNKYFSPAYFHJ-MGBSGCIJSA-N 338.403 4.687 0 1 EJAF CN(C)C(=O)c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 13132711 PNIQDALMXTWOSU-OWGSYBQFSA-N 346.474 4.685 0 1 EJAF O=C1c2ccccc2C[C@H]1CCC1CCN(Cc2ccccc2)CC1 27551093 ZGGGXYUGEZYAJM-OAQYLSRUSA-N 333.475 4.734 0 1 EJAF S=C(Nc1ccccc1)N1NC2=C(CCCC2)[C@H]1c1cccs1 45349811 FQRBRPSDGDUNDX-KRWDZBQOSA-N 341.505 4.835 0 1 EJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CCC[C@]4(C)[C@H]3CC[C@]12C 53293523 CCORKEHGMREVMF-MVSFUWRLSA-N 330.512 4.905 0 1 EJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2n1cccn1 58640454 RYIAPGBPXBVXQC-RVEDGADZSA-N 338.495 4.658 0 1 EJAF Clc1ccccc1CCSc1ccc(-c2ccccn2)nn1 72123461 CCYTYNWZMMPEPH-UHFFFAOYSA-N 327.840 4.527 0 1 EJAF CN(C)/C=C1\C(=O)N(c2cccc(Cl)c2)c2cccc(Cl)c21 100916048 GQFJGPLXCBUHOH-RAXLEYEMSA-N 333.218 4.574 0 1 EJAF COc1c2c(cc3oc(-c4ccc(O)cc4O)cc13)OC(C)(C)CC2 198424397 YWINIKYRUNUZAA-UHFFFAOYSA-N 340.375 4.623 0 1 EJAF Oc1ccc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c2c1 224150013 QBEBLULINSCMGB-UHFFFAOYSA-N 346.230 4.973 0 1 EJAF COc1cc2nc(CCCCCCCCCCCO)[nH]c2cc1OC 586894529 KOIFIVOZTFCRAQ-UHFFFAOYSA-N 348.487 4.626 0 1 EJAF O=C1c2ccccc2-c2cc(C(F)(F)C(F)F)nc3cccc1c23 587104519 SUYWOKNPDOTFKR-UHFFFAOYSA-N 331.268 4.803 0 1 EJAF CC(C)[C@@H]1CC(=O)Cc2nc3cccc4c3c(c21)-c1ccccc1C4=O 587207559 NKZVVTPBXLTOFR-KRWDZBQOSA-N 341.410 4.701 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccn(-c3c(C)cccc3C)c1)O2 587392105 WJAUPAQIVGTKOL-HXUWFJFHSA-N 346.430 4.691 0 1 EJAF O=C1C[C@@]2(CCCc3ccc(F)cc32)Oc2c1ccc1c2CCCC1 587510913 YXTUSNAHPYBGGK-JOCHJYFZSA-N 336.406 4.902 0 1 EJAF CCC(CC)C[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587819768 NIWMBAXUTBZNES-QFYYESIMSA-N 328.269 4.990 0 1 EJAF CCC[C@@H](c1nc2cccc(I)c2[nH]1)C(C)C 587954612 BVRASWXXKLPPIG-SNVBAGLBSA-N 342.224 4.707 0 1 EJAF CCN(CC)CCC[C@@H](C)Nc1nc2cc(Cl)ccc2cc1F 653703220 TUOQAAIJBQQSEV-CYBMUJFWSA-N 337.870 4.950 0 1 EJAF O=C(O)[C@H]1CNCC[C@@H]1CCC/C=C/c1ccccc1-c1ccccc1 653717901 UNEHRSDPAQUURC-ZVGVLSLVSA-N 349.474 4.847 0 1 EJAF C[C@H]1CC(C)(C)C[C@]2(NCCc3cc(-c4ccccc4)ccc32)C1=O 962664064 ICGSNKFQKLSDDM-QMHKHESXSA-N 333.475 4.720 0 1 EJAF Clc1cccc(COc2ccn3c(CC4CC4)nnc3c2Cl)c1 1772586809 JWASUIOXPVZCDA-UHFFFAOYSA-N 348.233 4.568 0 1 EJAF C=CC[C@]1(O)CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 13401051 XLZOWNDECGUSCQ-NWDASVTGSA-N 330.512 4.617 0 1 EJAF biogenic CCCN(CCC)c1nc(CC)c(Oc2cc(C)ccn2)nc1CC 28956143 AVHWNDQSZCKEDJ-UHFFFAOYSA-N 342.487 4.724 0 1 EJAF Cc1ccc2c(c1)CN(CCc1ccc(Cl)cc1Cl)C(=O)N2 45371740 ONVVZRTUCIPNQM-UHFFFAOYSA-N 335.234 4.892 0 1 EJAF CCc1cccc2cc(Cn3cc(-c4ccccc4)nn3)c(Cl)nc12 53293787 QVSPODSGSIXYJN-UHFFFAOYSA-N 348.837 4.757 0 1 EJAF C[C@@H](c1ccccc1)N1CCC2(CC1)O[C@@H](CF)c1ccccc12 73169220 HFZMUQSGLRRVPN-JXFKEZNVSA-N 325.427 4.780 0 1 EJAF COc1cccc(-c2ccc3nnc(-c4cccc(Cl)c4)n3c2)c1 74387336 KOPHQXBFNBRQLJ-UHFFFAOYSA-N 335.794 4.725 0 1 EJAF COC(=O)C1=CCC[C@@H]2[C@@](C)(CC(=O)c3ccoc3)[C@H](C)CC[C@@]12C 85693078 VFOUERLEVBHGEB-SFJXLCSZSA-N 344.451 4.804 0 1 EJAF FC(F)(F)c1ccc(-c2nc3ccccn3c2Br)cc1 101957652 LOQPUDRBTGYHEQ-UHFFFAOYSA-N 341.130 4.783 0 1 EJAF COc1ccc(-c2c(C)nc3cc(OC)c(Cl)cc3c2O)cc1 299830265 XWYVVOPJBNHNRQ-UHFFFAOYSA-N 329.783 4.586 0 1 EJAF CC[C@H](C)C(=O)c1c(O)cc2c3c1O[C@@]1(C)CC[C@H]([C@H]3C1)C(C)(C)O2 473123149 TUKVZWXNGANXHO-KDRJOKAESA-N 344.451 4.827 0 1 EJAF OCCc1ccc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2c1 587048974 KDDUKLRHEWOQPK-RYUDHWBXSA-N 347.245 4.676 0 1 EJAF CCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(F)c1 587501024 FFTCIQONKWKKKY-HXUWFJFHSA-N 340.394 4.810 0 1 EJAF C[C@H](c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1)N(C)C 587502142 DXAMAMMUIGWJAM-QRQCRPRQSA-N 349.474 4.895 0 1 EJAF CC(C)(C)C1CC2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587600385 ABEINONIYSFKRW-WAPLAKNRSA-N 338.403 4.549 0 1 EJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1CCC1CCCC1 587604419 WNIIEBXIRKIIJB-HKUYNNGSSA-N 338.403 4.693 0 1 EJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cc3c(cc2[nH]1)OCCCO3 587952998 YVIKYRLMUJGAQF-KEYYUXOJSA-N 344.455 4.771 0 1 EJAF CC/C(=C/c1nc2cncc(Br)c2[nH]1)c1ccc(C)cc1 587965675 CQJNETGPMSDCJU-WQLSENKSSA-N 342.240 4.979 0 1 EJAF COc1cccc(-c2nc(Nc3ccc(F)cc3)c3cccnc3n2)c1 1772655219 NJVMWTULVYFABU-UHFFFAOYSA-N 346.365 4.583 0 1 EJAF CN1CCCc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc21 3816923 LPBMXAUMEDJQAO-UHFFFAOYSA-N 342.442 4.988 0 1 EJAF Cn1nc(C(C)(C)C)cc1NC(=O)Nc1cccc(Cl)c1Cl 3833980 LVXHHBZKFYKYEL-UHFFFAOYSA-N 341.242 4.668 0 1 EJAF Cc1cccc(Cc2nc(SC3CCCCC3)nc(N)c2C)c1 5931227 FYDWWTRJVHGYSN-UHFFFAOYSA-N 327.497 4.691 0 1 EJAF Cn1c(Cc2nc(-c3ccc(F)c(F)c3)cs2)nc2ccccc21 7119326 QRSDRZWHVFLFEP-UHFFFAOYSA-N 341.386 4.566 0 1 EJAF O=C1c2c(O)cccc2C(SCc2ccccc2)c2cccc(O)c21 13606538 SVCCMVDKTSCNNB-UHFFFAOYSA-N 348.423 4.665 0 1 EJAF CCc1cc2cc(C(=O)[C@H]3COc4ccccc4C3)ccc2nc1C 13613077 DDFLNOQHBHICMN-LJQANCHMSA-N 331.415 4.540 0 1 EJAF COc1ccc(N2CCc3c(C)nc4c(OC)cccc4c32)c(C)c1 27630303 IILAIBOJQPWABN-UHFFFAOYSA-N 334.419 4.563 0 1 EJAF CC[C@@H](c1cc(Cl)cc(Cl)c1)n1c(C(=O)OC)c[nH]c1=S 28346563 PJCCYYKEKQBNQU-NSHDSACASA-N 345.251 4.638 0 1 EJAF CCCc1c(C)nnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl 28825612 LNJSERBKBKMOEC-UHFFFAOYSA-N 338.160 4.854 0 1 EJAF C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)C(c3c[nH]cn3)=CC[C@H]12 36322805 YFXHASVNZFBIDX-DSLZYOQDSA-N 338.495 4.727 0 1 EJAF FC(F)(F)c1ccc(Sc2ccnc(-c3ccccn3)n2)cc1 38156551 YLQSGJISLYRZQB-UHFFFAOYSA-N 333.338 4.709 0 1 EJAF CC(C)CCOc1cccc2occ(Cc3ccc(O)cc3)c(=O)c12 49808624 XKAYWMDJRDOVBR-UHFFFAOYSA-N 338.403 4.514 0 1 EJAF NC(=S)Nc1ccc2c(c1)Cc1cc(NCc3ccccc3)ccc1-2 58655416 RSRYKGBHAQNWJA-UHFFFAOYSA-N 345.471 4.525 0 1 EJAF CC[C@@H](C)Cn1c(-c2cccs2)nc2c(NCC(C)C)ncnc21 82178047 AULBFQLDGRZBCB-CYBMUJFWSA-N 343.500 4.669 0 1 EJAF Cc1cc(C)c(Oc2nc(Cl)nc(Nc3ccccc3)n2)c(C)c1 222100517 MTEAUVQDLGNHCC-UHFFFAOYSA-N 340.814 4.986 0 1 EJAF COC(=O)/C=C(\C)CC[C@H]1[C@@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 238750784 BNYWADFAGBPZJB-IUSLWFBYSA-N 336.516 4.880 0 1 EJAF CC(=O)O[C@@H]1C[C@@]23CC[C@@H]4c5ccoc5CC[C@@]4(C)[C@@H]2CC[C@H]1C3 299808144 OOSNQRWJSKYKEL-KCXVPVKVSA-N 328.452 4.848 0 1 EJAF CCc1ccc(-c2nc3nc(C)c(Br)cc3[nH]2)cc1CC 586879334 LLUAQRZZKOFCGZ-UHFFFAOYSA-N 344.256 4.821 0 1 EJAF CCCCCC[C@@H](C(=O)OCC)c1cc2c3c(cccc3n1)CC2 587211803 LIHBDYUHRASSRE-QGZVFWFLSA-N 325.452 4.951 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)([C@H](C)c1ccc(Cl)cc1)[C@@H](C2)C3=O 587418414 AVMJYFYOHYTDEJ-MGZSFGTLSA-N 342.822 4.658 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(C)c(F)c1F)CC2=O 587466317 NCLOAFFWRYRJOI-HXUWFJFHSA-N 346.373 4.812 0 1 EJAF Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)C(F)(F)C(F)(F)F 587629927 NXMHAEDVCRHJAA-UHFFFAOYSA-N 329.627 4.649 0 1 EJAF C[C@@H]1CC[C@H]([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)C1 587819383 HQEVQWFSGBOSLP-CDGODJOISA-N 326.253 4.600 0 1 EJAF Cc1ccc(-c2csc(CCCNC(=O)OC(C)(C)C)n2)cc1C 587921082 RJXQHXKOLVBVAE-UHFFFAOYSA-N 346.496 4.884 0 1 EJAF COc1ccc2cc([C@@H](C)c3nc4cc(Cl)cnc4[nH]3)ccc2c1 587936201 UAXUZMLXLCSJAB-LLVKDONJSA-N 337.810 4.925 0 1 EJAF c1ccc(-c2ccc3c(c2)CCN[C@@]32CCOc3ccccc32)cc1 962662886 CXHOYLDPZOSRBD-QHCPKHFHSA-N 327.427 4.525 0 1 EJAF Fc1ccc(-c2[nH]c3cc(Cl)ccc3c2Cn2ccnc2)cc1 1857630079 MGEYRCBHRLVYRN-UHFFFAOYSA-N 325.774 4.872 0 1 EJAF Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1C1CC1 1857771390 BTTSRGHCXSFVPK-UHFFFAOYSA-N 338.495 4.754 0 1 EJAF CC[C@@H](C(=O)NC1CCCC1)n1c(C2CCCC2)nc2ccccc21 95605120 MFWFLVXPMIWITR-SFHVURJKSA-N 339.483 4.704 0 3 EJAF O[C@H](Cc1cccc2ccccc12)CN1CCC(c2ccccc2)CC1 1628492 KDLBQFMXFIWETI-HSZRJFAPSA-N 345.486 4.623 0 1 EJAF CCc1cc2cc(C(=O)Cc3ccc(OC)c(OC)c3)ccc2nc1C 13613096 VMBATZWETWWJTH-UHFFFAOYSA-N 349.430 4.548 0 1 EJAF COc1c(O)c2c(c(O)c1C(C)C)C(=O)[C@@H]1C(C)(C)CCC[C@]21C 14719589 PZLPUCMOBKVMOI-UYAOXDASSA-N 332.440 4.510 0 1 EJAF biogenic,in-vitro CNCCSC1=Cc2ccccc2Oc2ccc(SC)cc21 27555089 VTXXNFRECWBMHA-UHFFFAOYSA-N 329.490 4.965 0 1 EJAF Cc1ccc(O)c([C@@H](CCN2C[C@@]3(C)C[C@@]3(C)C2)c2ccccc2)c1 28474259 IGDUYYPNRWRNRT-AJSBUHFISA-N 335.491 4.955 0 1 EJAF c1ccc2oc(-c3cc4ccncc4cc3OC3CCNCC3)cc2c1 45189507 AKYXPKQYQMIERA-UHFFFAOYSA-N 344.414 4.779 0 1 EJAF Cc1ccc(-c2ccc3occ(-c4ccc([S@](C)=O)cc4)c3n2)o1 45284678 NCICGFQGBXMBFE-XMMPIXPASA-N 337.400 4.801 0 1 EJAF Cc1cccc(NC(=O)Nc2ccc(Oc3nc(C)cc(C)n3)cc2)c1 66076993 BVYIRYYGMAABFM-UHFFFAOYSA-N 348.406 4.838 0 1 EJAF CCc1ccc([C@@H]2NCc3c(SC)cccc3-n3cccc32)cc1 95612535 YSGWWIQGKLMAIS-NRFANRHFSA-N 334.488 4.954 0 1 EJAF CCCCNC(=O)OC[C@@]12CO[C@H](CCC)[C@@H](C(C)=C[C@H]1C)[C@@H]2C 503967842 FGCOUMUUNRBVMZ-GJNTUIEKSA-N 337.504 4.546 0 1 EJAF biogenic FC(F)(F)c1ccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2c1 586885635 NDMBVFIXRVQQGL-RDTXWAMCSA-N 328.337 4.953 0 1 EJAF O=C(O)Cc1c(-c2cccc3ccccc23)nc2cccc3c2c1CC3 587215894 WJXNVZDIOSENKL-UHFFFAOYSA-N 339.394 4.781 0 1 EJAF CSc1ccc(C(=O)CCc2cc3c4c(cccc4n2)CC3)cc1 587216652 IOZRFTRYHJNMFU-UHFFFAOYSA-N 333.456 4.871 0 1 EJAF CC[C@]1(c2ccc(C(F)(F)F)cc2)CC(=O)c2cc(C)cc(N)c2O1 587381456 JFEWDVIIXUZNKJ-GOSISDBHSA-N 349.352 4.867 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(C)c3ccccc13)O2 587403959 BGWDKCZOOHMVAF-JOCHJYFZSA-N 331.415 4.919 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(c1ccccc1C(C)(C)C)[C@@H](C2)C3=O 587446151 USKGLTOEIXLROG-HTAPYJJXSA-N 336.431 4.656 0 1 EJAF CCCOc1ccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587477480 CPOJDKHHZCZJGE-HXUWFJFHSA-N 340.419 4.840 0 1 EJAF Cc1cc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc(C)c1O 587532642 MKYBRTWPFPGUAL-JOCHJYFZSA-N 336.431 4.768 0 1 EJAF COc1ccc(-c2[nH]c3ccc(F)c(Cl)c3c2O)cc1Cl 587628401 OBSMFLTZVRPDPF-UHFFFAOYSA-N 326.154 4.995 0 1 EJAF Cc1[nH]c2cccc(F)c2c1C(=O)N(C)Cc1ccccc1Cl 587633307 ZBWHBRBCCDCAPV-UHFFFAOYSA-N 330.790 4.541 0 1 EJAF CC[C@H](C)c1ccc2[nH]c(C(F)F)c(C(=O)c3cnn(C)c3C)c2c1 587642418 NLUNXXXGUXPGCK-JTQLQIEISA-N 345.393 4.892 0 1 EJAF Cc1ccc(C)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587820041 NYBQBLVFFMDGMY-KPZWWZAWSA-N 348.259 4.829 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC23CCCC3)N1 587828256 OBJAQGOMBMREKA-DIFFPNOSSA-N 338.264 4.672 0 1 EJAF CCCCOc1cccc2cc(-c3cn4nc(CC)sc4n3)oc12 653767471 FDQAFEIGEVFLCQ-UHFFFAOYSA-N 341.436 4.945 0 1 EJAF COc1ccc2c(c1)[C@H](c1cc3ccccc3n1C)N(C(C)C)CC2 962096596 YUYNYXUKGVXWIG-JOCHJYFZSA-N 334.463 4.543 0 1 EJAF CCc1ccc([C@@H]2CCC[C@@]3(C2)NCCc2c(C(=O)O)cccc23)cc1 963120921 HYSPULNIHKZDSN-JPYJTQIMSA-N 349.474 4.646 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@@]12CCCc1cc(OC)ccc12 963236908 YEYFSTLWLBUUND-GAJHUEQPSA-N 335.491 4.932 0 1 EJAF O=C(CCCN1CCCc2ccccc2C1)c1ccc(Cl)cc1 1772571632 ZLTIKXYTELEOBL-UHFFFAOYSA-N 327.855 4.751 0 1 EJAF COc1ccc2c(c1)CCCN2c1nc(Cl)nc2c(C)csc12 1772637817 ASWYPWXTNPSPGY-UHFFFAOYSA-N 345.855 4.746 0 1 EJAF O=P(O)(O)[C@H](Nc1cccc2ccccc12)c1ccc(Cl)cc1 1857656427 YNFPWXPLUHJGJO-KRWDZBQOSA-N 347.738 4.782 0 1 EJAF FC(F)(F)c1ccc(Nc2cc3c(cn2)ncn3CC2CC2)cc1 74388474 GVXBKDSOAGYQPT-UHFFFAOYSA-N 332.329 4.604 0 3 EJAF C[C@H]1[C@H]2C[C@H](OC(=O)Nc3cccc(Cl)c3)[C@@H](C2)[C@H]2CCCCN12 263590745 MZWXSCIEMPUFNK-WTGZGRDKSA-N 348.874 4.540 0 3 EJAF CCCCCCC1=NO[C@@H](c2ccccc2)[C@@H]1C(=O)NCCCC 4213753 HEWIYVZLMDJHIR-MOPGFXCFSA-N 330.472 4.617 0 1 EJAF COC1(OC)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)CCC[C@@]32O)C1 13401069 LARNLKQGNRQTPJ-YVTZDOGHSA-N 336.516 4.523 0 1 EJAF biogenic Cc1ccc2nc(-c3ccc(OCCCN4CCCCC4)cc3)cn2c1 13613383 LFGAXDHNYKZHFI-UHFFFAOYSA-N 349.478 4.565 0 1 EJAF Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3cccs3)nc(N)c12 13835473 DWTKUAPTQWTUCO-CQSZACIVSA-N 348.475 4.968 0 1 EJAF CC[C@@H](c1cc(=O)[nH]c(SC(C)C)n1)c1cccc2ccccc12 13863480 IZKGIUQGNNDGJJ-OAHLLOKOSA-N 338.476 4.966 0 1 EJAF CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)O)[C@@]4(C)CC[C@@H]32)C1 153044146 AYSYQLUFEIUVHA-NBOCEFNVSA-N 331.544 4.534 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CC[C@H]3C1CC1 586989794 FEKKCDILQLPKEL-LBPRGKRZSA-N 327.383 4.592 0 1 EJAF FC(F)(F)C(F)(F)c1cc2nc(/C=C/c3ccsc3)[nH]c2cn1 587025118 HFCFDVMYALHTHI-OWOJBTEDSA-N 345.296 4.844 0 1 EJAF CCCCCC[C@H]1CCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587447444 SBVFXFTYJOPIPQ-XPIZARPCSA-N 328.452 4.952 0 1 EJAF CCCc1c(O)ccc2c1O[C@](c1ccccc1C)(C1CC1)CC2=O 587491251 VEDDCMYTQSISLB-QFIPXVFZSA-N 336.431 4.924 0 1 EJAF C[C@H](c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1)N(C)C 587502136 DXAMAMMUIGWJAM-IVZQSRNASA-N 349.474 4.895 0 1 EJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1cccc(C)n1 587860607 ZBRHVRRJMAMBPQ-UHFFFAOYSA-N 348.233 4.948 0 1 EJAF CCc1ccc(CN=c2ccc(NCc3ccc(CC)cc3)c[nH]2)cc1 1857554751 RUOGWLDITBASBU-UHFFFAOYSA-N 345.490 4.853 0 1 EJAF FC(F)(F)c1ccc(C2=NO[C@@H](c3cc4cncnc4s3)C2)cc1 1857596671 SAGPHOYDNUBVBT-CYBMUJFWSA-N 349.337 4.576 0 1 EJAF COc1ccc2c(c1)C=C1CCCC3=Cc4cc(OC)ccc4OC13O2 1911584057 FLVVZCAAAQVPIC-UHFFFAOYSA-N 348.398 4.836 0 1 EJAF CN[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356732506 UOLLMADBRITCTM-YMUZLJQZSA-N 331.544 4.822 0 1 EJAF c1ccc(Nc2nc(NC3CCCCCCC3)c3nc[nH]c3n2)cc1 13648474 MSEVQUIRSAPIPS-UHFFFAOYSA-N 336.443 4.621 0 1 EJAF in-vivo CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 26656443 GNFABWAPJFOZSF-DPLPHPBJSA-N 328.496 4.970 0 1 EJAF biogenic CN(C)C1(c2ccc(Cl)cc2)CCC(O)(Cc2ccccc2)CC1 27326139 UBNJSUOLOCCDAI-UHFFFAOYSA-N 343.898 4.645 0 1 EJAF COc1ccc(C(=O)c2c(N)sc3c2CCCC3)c2ccccc12 27892258 YNSPIDRBLZAUHF-UHFFFAOYSA-N 337.444 4.602 0 1 EJAF CCCC(=O)N(c1ccc(Cl)c(Cl)c1)[C@@H]1CCC[C@@H]1N(C)C 28235707 ZKLIUIHGSFOUDG-JKSUJKDBSA-N 343.298 4.609 0 1 EJAF CC(=O)N[C@@H](CC(=O)c1cc(Cl)cs1)c1ccc(Cl)cc1 72113395 FRPINNJBWQLIBD-ZDUSSCGKSA-N 342.247 4.505 0 1 EJAF CCO[P@](=O)(Oc1ccc(C(F)(F)F)cc1)N(CC)CC 72126122 HMBVLLCTEPIJKE-NRFANRHFSA-N 325.267 4.571 0 1 EJAF CCOc1ccc2nc(NC(=S)Nc3ccc(F)cc3)sc2c1 73240330 XTGYTVOZPDGCLB-UHFFFAOYSA-N 347.440 4.643 0 1 EJAF c1ccc(CN(Cc2ccccc2)C23C[C@H]4CC(C[C@@H](C4)C2)O3)cc1 101619752 QNZMFDKYTCUALS-KBFCKHRLSA-N 333.475 4.994 0 1 EJAF Cc1cc2nc(Cc3ccc(Br)c(C)c3)[nH]c2cc1C 586977208 OTKCYOCBNXBAFI-UHFFFAOYSA-N 329.241 4.841 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CCCCCC2)N1 587817081 HYUMAAMXTKLPBG-SJKOYZFVSA-N 338.264 4.838 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC[C@H]2C)N1 587823769 RMIWVROLOYOBKR-GLKRBJQHSA-N 326.253 4.528 0 1 EJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(C)cn1 587865760 HZZLBMCNSJFYQZ-UHFFFAOYSA-N 347.340 4.660 0 1 EJAF Cc1nc(-c2ccc(C3=CC[C@H](C)C3)cc2)sc1-c1ccnc(N)n1 653829380 KVXWXVOVBYWBLY-LBPRGKRZSA-N 348.475 4.971 0 1 EJAF CN[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]24C=N[C@@H](C)[C@@H]2CC[C@@H]34)C1 2356542947 CHMBCKMSXBNZSX-ZDNYCOCVSA-N 326.528 4.606 0 1 EJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13643115 XIOWWQMQGWWYPS-PCCWKESPSA-N 332.528 4.841 0 1 EJAF FC(F)(F)c1ccc(-c2noc(-c3sccc3Cl)n2)nc1 13671422 UQRQBELNAZQFGA-UHFFFAOYSA-N 331.706 4.532 0 1 EJAF CCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccccc1O 13742189 MCUWMURQGYLIRV-UHFFFAOYSA-N 336.391 4.675 0 1 EJAF FC(F)(F)c1cc(Nc2ccccc2)nc(NCc2ccccc2)n1 45393664 SANBFIKCONTGNZ-UHFFFAOYSA-N 344.340 4.851 0 1 EJAF Cc1c(Sc2ccc(Cl)cc2)c2cc(F)ccc2n1CC(=O)O 73162760 URTJMIVKGVYGCU-UHFFFAOYSA-N 349.814 4.978 0 1 EJAF CCOCCCNc1cc(-c2cccc(-c3ccccc3)c2)ncn1 82161044 UUIMIIPOFQUHBY-UHFFFAOYSA-N 333.435 4.649 0 1 EJAF Cc1cccc(-c2nc(NC3CCCC3)ncc2-c2ncc(C)o2)c1 82167399 CPBNUDDPSKGUCD-UHFFFAOYSA-N 334.423 4.770 0 1 EJAF O=C(O)c1cc(-c2ccc(OCC3CC3)cc2)nc2ccc(F)cc12 96927266 QMWMKNQZRPRZMV-UHFFFAOYSA-N 337.350 4.528 0 1 EJAF CCC(=O)[C@H]1[C@@H](c2ccc(C3CCCCC3)cc2)C[C@H]2CC[C@H]1N2 100771782 GNESLQYXMBLEBJ-VMBXEPDQSA-N 325.496 4.938 0 1 EJAF COc1cc(/C=C/C=C\C=C\C=C\c2[nH]ccc2Cl)oc(=O)c1C 238737400 PVDBICYNLATHGO-ISPNVYJOSA-N 343.810 4.777 0 1 EJAF CCc1ccc2c(c1)[C@@H]1CCN[C@H](Cc3cccc4ccccc34)[C@H]1N2 253695095 YBYORSQYQNBGFQ-ZTCOLXNVSA-N 342.486 4.885 0 1 EJAF Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3ccc(C)nc3[nH]2)c1 586880631 AFOXVGJHMXGDAP-UHFFFAOYSA-N 341.414 4.781 0 1 EJAF Cc1ncsc1CCc1nc2ccc(OCc3ccccc3)cc2[nH]1 587028576 WNTWTFVJAYWHMB-UHFFFAOYSA-N 349.459 4.692 0 1 EJAF Fc1c(Cl)cc2nc([C@H]3SCCc4sccc43)[nH]c2c1F 587036603 HCJWWOVPJBUIJW-ZDUSSCGKSA-N 342.823 4.935 0 1 EJAF Cc1cc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c2cc1Br 587089643 FOHPERFRISHKRW-VIFPVBQESA-N 345.521 4.557 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Cl)cc(C)c1Cl)O2 587376324 RYZUSAYQQIKMCV-HNNXBMFYSA-N 336.218 4.899 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3cccnc3)o1)CC2=O 587490927 PZXBRJFXBABESX-HXUWFJFHSA-N 349.386 4.706 0 1 EJAF O=C1C[C@H](Cc2ccc(F)cc2Cl)Oc2c1ccc1c2CCCC1 587507969 WPSWZWUSXMIJMT-HNNXBMFYSA-N 344.813 4.934 0 1 EJAF C[C@H](Oc1ccc2ccccc2c1)c1nc2ccc([C@H](N)N=O)cc2[nH]1 587950440 BLZJGGSAKZVWHM-HXPMCKFVSA-N 346.390 4.580 0 1 EJAF CCCCC(CCCC)[C@]1(C)NCCc2ccc(C(=O)N(C)C)cc21 962931455 NNVOZNUQVCZTBG-QFIPXVFZSA-N 344.543 4.746 0 1 EJAF O=C(C[C@@H](Cc1ccccc1)C(=O)O)c1ccc(Cl)c(Cl)c1 22208 HDNBCXYCBKIQMU-CYBMUJFWSA-N 337.202 4.510 0 1 EJAF CCN1CCC[C@H]1CNc1cc(-c2ccc(F)cc2)nc2ccccc12 28247669 XYIYFSCCQRUNBF-SFHVURJKSA-N 349.453 4.937 0 1 EJAF Cc1ccccc1Oc1ccc(OCCO[C@@H]2CCCCO2)cc1 29489046 BFEMUCQPURIPIW-HXUWFJFHSA-N 328.408 4.709 0 1 EJAF Oc1cc2c(cc1Cl)CCN[C@@H]2Cc1ccc(Cl)cc1Cl 45287206 HKWOECRMWQIAFQ-OAHLLOKOSA-N 342.653 4.782 0 1 EJAF O=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1c(Cl)cccc12 61943019 HJCXXYQGZBYTON-PBHICJAKSA-N 327.811 4.911 0 1 EJAF Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)[C@H](O)C2 66259791 ZXBLCNVRMBODRP-MRXNPFEDSA-N 340.854 4.904 0 1 EJAF COc1ccc(-c2cc3cc(C)ccc3oc2=O)cc1Br 72124690 VDJROBVELNDISM-UHFFFAOYSA-N 345.192 4.540 0 1 EJAF Cc1nn(Cc2coc(-c3ccc(F)cc3)n2)cc1-c1ccccc1 72184575 IVRXRIGUJLFPOG-UHFFFAOYSA-N 333.366 4.701 0 1 EJAF Fc1ccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)cc1 96910035 HLZZFDATEOYMIR-UHFFFAOYSA-N 346.449 4.815 0 1 EJAF C1=CCOc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC1 254135210 WVCWTIZSQNCNBU-UHFFFAOYSA-N 345.402 4.605 0 1 EJAF CC(C)(C)OC(=O)C(C)(C)c1nc(-c2cc(F)ccc2F)cs1 324248811 HSMDOQDOKRETJL-UHFFFAOYSA-N 339.407 4.708 0 1 EJAF C=Cc1ccc(-c2nc3c(F)c(F)c(Br)cc3[nH]2)cc1 586881644 OBBZVRBOACCMCT-UHFFFAOYSA-N 335.151 4.914 0 1 EJAF Cc1ccc([C@H](C)[C@H](O)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1 586892233 VZICVWKIWVWYOD-ZBEGNZNMSA-N 334.341 4.727 0 1 EJAF Clc1ccc2nc(-c3ccnc(Br)c3Cl)[nH]c2c1 587005213 CNNIKZSXOHLOME-UHFFFAOYSA-N 343.011 4.694 0 1 EJAF COc1cc(F)ccc1-c1cccc(Cc2nc3c(C)nccc3[nH]2)c1 587158391 DRSRJEZBZBDHBL-UHFFFAOYSA-N 347.393 4.672 0 1 EJAF Fc1ccc2[nH]cc(Cc3nc4ccc(Br)cc4[nH]3)c2c1 587175079 PPGMCWHZJHYRRK-UHFFFAOYSA-N 344.187 4.537 0 1 EJAF Cc1ccc(NC2(c3nc4c(F)cnc(Cl)c4[nH]3)CCCC2)cc1 587237056 LVZQERLPJOULIX-UHFFFAOYSA-N 344.821 4.940 0 1 EJAF Nc1cc(-c2nc3cccc(C(F)(F)F)c3[nH]2)c2ccccc2c1 587252314 WFPSMPKRKLFRSC-UHFFFAOYSA-N 327.309 4.984 0 1 EJAF CC(C)(C)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354116 MYWOZNWSMBLEEW-PXNSSMCTSA-N 328.383 4.695 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc3c4c(cccc14)CC3)O2 587406581 SNXFQVHVAVKVOG-QHCPKHFHSA-N 343.426 4.710 0 1 EJAF C=CC1=C(C)[C@@H]2CC(=O)[C@@H]3[C@](C)(COC(C)=O)CCC[C@]3(C)[C@H]2CC1 2356332868 JYJGTUSFOKBNMA-QHGDMDKLSA-N 344.495 4.864 0 1 EJAF CCOC(=O)C=C1CC[C@@H]2[C@](O)(CC[C@H]3C(C)(C)CCC[C@]32C)C1 2356845748 OGZWWKHOWAJYEN-PZBISTMVSA-N 334.500 4.634 0 1 EJAF CN(C(=O)[C@@H](C1CC1)[C@@H](O)c1ccc2ccccc2c1)c1ccccc1 203466861 XIZRLSLSSRYOET-VXKWHMMOSA-N 345.442 4.562 0 3 EJAF COc1cc(Nc2ncc(-c3ccccc3)o2)ccc1-c1cnco1 3594958 JKVQXQHNRLDGAM-UHFFFAOYSA-N 333.347 4.749 0 1 EJAF O=c1cc(CCCCCCc2ccccc2)oc2cc(O)cc(O)c12 13340655 FLHVQRQJWZFNJO-UHFFFAOYSA-N 338.403 4.550 0 1 EJAF biogenic C[C@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 38542724 MJGLREGOLPEPID-RGEHTICMSA-N 346.603 4.923 0 1 EJAF biogenic,in-vitro C[C@@H]1CCCN(CCCOCCCOc2ccc(C(C)(C)C)cc2)C1 40940033 PUOVYRDVPMSAFK-LJQANCHMSA-N 347.543 4.892 0 1 EJAF O=C1CCc2ccccc2N1C1CCN(C2CCCCCCC2)CC1 96270676 UWHCRJORVQCFBL-UHFFFAOYSA-N 340.511 4.543 0 1 EJAF COc1cc(/C=C\c2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C 169482832 XPDYDSQPCFQSLH-KHPPLWFESA-N 338.403 4.778 0 1 EJAF Fc1cc([C@@H](CC2CNC2)Oc2cccc(Cl)c2)ccc1Cl 299840651 YFFZLXAPKOKACC-QGZVFWFLSA-N 340.225 4.862 0 1 EJAF Fc1cccc([C@H]2C[C@@H]2c2nc3cc(F)cc(Br)c3[nH]2)c1 587161395 NHPOGSILJPQADR-NEPJUHHUSA-N 349.178 4.875 0 1 EJAF O=C1c2ccc(O)cc2O[C@@]2(CCC23CCC3)[C@@H]1c1ccc(F)cc1 587353251 OJSKQWNWDLAQOC-NQIIRXRSSA-N 338.378 4.593 0 1 EJAF C[C@H](CCCC(C)(C)O)C[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587529492 OKPIPEPSLYOHRN-NVXWUHKLSA-N 344.495 4.867 0 1 EJAF CCC(C)(C)c1ccc(OCc2nc3cc(Cl)ncc3[nH]2)cc1 587565008 SZSVUNIGDYXSAC-UHFFFAOYSA-N 329.831 4.878 0 1 EJAF CC(C)CC[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600335 ODUZVTVFSQLLKD-YLJYHZDGSA-N 326.392 4.549 0 1 EJAF Cc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587603714 RBMPJXYQYANQSI-KNQAVFIVSA-N 346.382 4.712 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(C(=S)Nc3ccc(Cl)cc3)n1)O2 587875236 BYVNQIIOAOHFFR-UHFFFAOYSA-N 345.786 4.693 0 1 EJAF Cc1cc2c(cc1F)[C@@H](c1ccc(-c3ccc(F)cc3)o1)NCC2 962088972 FEDYQJWYLNHKTA-FQEVSTJZSA-N 325.358 4.768 0 1 EJAF COc1cc2c(cc1OC)[C@@](CCC(C)C)(C(C)C)N(C)[C@H](C)C2 962634658 LEYIOIIBRSUNMD-IIBYNOLFSA-N 333.516 4.868 0 1 EJAF COc1cccc2cc3c(nc12)[C@](CC(C)C)(C(C)(C)C)NCC3 963027879 ANRFLCOQEUOSJC-OAQYLSRUSA-N 326.484 4.677 0 1 EJAF C[C@H]1CCC[C@]12NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963830907 DQLAYAFXRCSJCO-HJPURHCSSA-N 346.474 4.908 0 1 EJAF CC(C)C[C@]1(c2ccccc2)ON(c2ccccc2C(F)(F)F)C1=O 36387698 FTJRLXZXNJNNQD-GOSISDBHSA-N 349.352 4.925 0 3 EJAF C=Cc1ccc(-c2cnccc2[C@@H]2SCC(=O)N2CC(C)C)cc1 28819672 GRPUZHCGDQUWQT-FQEVSTJZSA-N 338.476 4.622 0 1 EJAF CNC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1 29233033 WHAFWZYGSLKUPP-UHFFFAOYSA-N 336.178 4.553 0 1 EJAF Cc1onc(-c2ccccc2)c1-c1nc(N[C@H]2CCC[C@H](C)C2)no1 45194299 KFVNHEMIFGDWGF-WFASDCNBSA-N 338.411 4.691 0 1 EJAF Fc1cccc(F)c1C1=N[C@H](c2ccc(Cl)cc2Cl)CO1 103283121 LATGYPXZGGDQMI-ZDUSSCGKSA-N 328.145 4.790 0 1 EJAF CCCCc1c(-c2ccccc2)nc(N)nc1-c1ccc(OC)cc1 203857331 QVEDIHGKEFPWRL-UHFFFAOYSA-N 333.435 4.744 0 1 EJAF CC1(C)[C@H]2CC[C@H](CNc3cc(Oc4ccccc4F)ncn3)[C@H]1C2 299878066 IHOMJDPSZMCNKG-QLFBSQMISA-N 341.430 4.892 0 1 EJAF C[C@@H]1Cc2nc3ccc(O)c4c3c(c2[C@@H](C)C1)-c1ccccc1C4=O 586989540 AWNGPSXHZIHNPS-RYUDHWBXSA-N 329.399 4.838 0 1 EJAF COc1cc2nc(-c3cc(-n4cccc4)ccc3Cl)[nH]c2cc1F 587051091 UJVNHQOUWYELHR-UHFFFAOYSA-N 341.773 4.822 0 1 EJAF Cc1cc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2cc1Cl 587077047 RDEMVJSLCPXZOM-INIZCTEOSA-N 346.217 4.795 0 1 EJAF Cc1ccc2c3c(c4c(nc13)[C@H](OC1CCC1)C4)-c1ccccc1C2=O 587099573 NIYRHONRZCBVRG-GOSISDBHSA-N 341.410 4.921 0 1 EJAF O=C1C[C@@]2(CCc3ccc(F)cc3C2)Oc2c1ccc1c2CCCC1 587503216 DJNONJYXVKXMMK-QFIPXVFZSA-N 336.406 4.597 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(-c3cccnc3)c(CCN(C)N=O)c2c1 587640624 BTZUOOIJCKTEHR-CQSZACIVSA-N 336.439 4.899 0 1 EJAF COc1cc2c(cc1OC)[C@@](CCC(C)C)(C(C)C)N(C)[C@@H](C)C2 962634653 LEYIOIIBRSUNMD-HRAATJIYSA-N 333.516 4.868 0 1 EJAF COc1ccc(C(=O)n2c(C3CCCCC3)nc3ccccc32)cc1 1772573339 ZVMFOTLGDWTGMA-UHFFFAOYSA-N 334.419 4.781 0 1 EJAF C[C@H]1CN(CCCCc2ccccc2)CCCN1Cc1ccccc1 1772600343 ZRAMBHMSKOXJSM-NRFANRHFSA-N 336.523 4.606 0 1 EJAF O=C1CN(C2CCCC2)[C@@H](c2ccccc2)c2cc(Cl)ccc2N1 1911574869 DQYWSHRJXAJEOR-FQEVSTJZSA-N 340.854 4.626 0 1 EJAF COc1ccccc1-c1cnc(OC(C)(C)C)nc1OC(C)(C)C 481009 DLCRJPDLYZCWED-UHFFFAOYSA-N 330.428 4.507 0 1 EJAF O=C(CCCCCCc1ccccc1)c1ncc(-c2cncnc2)o1 13611959 XNAFMJWSVTYBRV-UHFFFAOYSA-N 335.407 4.508 0 1 EJAF CC(C)(NC(=O)Nc1cccc2cnccc12)c1ccc(Cl)cc1 14973743 APBHSAKETMLJEH-UHFFFAOYSA-N 339.826 4.945 0 1 EJAF C[C@@H](CCc1cccc(OCc2ccc3ccccc3n2)c1)CC(=O)O 26720634 XEIIXTAJMRZBKQ-INIZCTEOSA-N 349.430 4.857 0 1 EJAF CSC1=C2CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 27651414 BZYIICZUVPPSEB-SPEAJAOQSA-N 332.509 4.778 0 1 EJAF O=C(Nc1ccccc1C(F)(F)F)Oc1ccc2cccnc2c1 27726851 WQNKBBVVALCMPQ-UHFFFAOYSA-N 332.281 4.865 0 1 EJAF C[C@H](Nc1cncc(NCCOc2ccccc2)c1)c1ccccc1 28363511 OMBMYCGDSUHZOT-KRWDZBQOSA-N 333.435 4.746 0 1 EJAF CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)o2)CC1 28477078 SEUSQHGEXNTGPG-UHFFFAOYSA-N 336.410 4.957 0 1 EJAF O=C(O)c1ccccc1Nc1nccc(-c2cc3ccccc3s2)n1 28563901 HVFINCOLLHDXBT-UHFFFAOYSA-N 347.399 4.800 0 1 EJAF c1ccc([C@@H]2CC3(N4CCCC4)CCNC2[C@@H](c2ccccc2)C3)cc1 40753106 JAUSJLJIGYRGJQ-KFGJODCASA-N 346.518 4.544 0 1 EJAF CCOC(=O)C1=CCCC[C@@H]1SCc1ccc(F)cc1Cl 40863014 ZAUBVPWPPWNOJQ-HNNXBMFYSA-N 328.836 4.754 0 1 EJAF Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(C(=O)O)cc23)cc1 72105123 DDOHWXNQVKAETF-UHFFFAOYSA-N 348.446 4.566 0 1 EJAF CCCCCN(CCCCC)C(=O)c1nc(-c2ccccc2)no1 72118814 HIPHOFADNGEPRN-UHFFFAOYSA-N 329.444 4.559 0 1 EJAF CC1=Nc2ccc(Cl)cc2[C@H](c2ccccc2)N1CCCN(C)C 72126015 MLJJLSUFQVBLMB-FQEVSTJZSA-N 341.886 4.747 0 1 EJAF Cc1ccccc1Nc1nnc([C@@H](O)c2ccc3ccccc3c2)s1 82078438 YWBPORYGMDBWCA-SFHVURJKSA-N 347.443 4.825 0 1 EJAF CO[C@@]1(C)C[C@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 85956415 VYVVNCBNYVCVGC-WFISJHPESA-N 334.500 4.889 0 1 EJAF in-man C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCCN2CCc1ccccc1 101492310 AXHFROQSXZYLLU-MQNAVGNWSA-N 335.491 4.549 0 1 EJAF Cc1ccc([C@@H](C)[C@H](O)c2nc3cc(Cl)c(F)c(F)c3[nH]2)cc1 586886619 FRLLZFPQPOGHLN-ABKXIKBNSA-N 336.769 4.640 0 1 EJAF FC(F)(F)c1cccc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc12 587085174 ZIZVGVSDPBPCJY-UHFFFAOYSA-N 332.112 4.951 0 1 EJAF Cc1nc2cccc3c2c(c1CC(F)(F)F)-c1ccccc1C3=O 587103516 IUHVVDRQMFMXAJ-UHFFFAOYSA-N 327.305 4.859 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(c4ccccc4CC[C@H]1C(C)C)[C@@H](C2)C3=O 587447179 MSOFUENALODGLY-LTMIRXACSA-N 348.442 4.557 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(Cl)c(F)c1)CC2=O 587465131 BCPTWJNTJBSRPP-KRWDZBQOSA-N 334.774 4.844 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(C)cc1OC)CC2=O 587485096 ZCKFZNKPGYDBKV-OAQYLSRUSA-N 340.419 4.542 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(CSc1ccccc1)CC2=O 587494523 XPXZOZSGHDSWGL-HXUWFJFHSA-N 342.460 4.861 0 1 EJAF Cc1c(Cc2ccccc2Br)[nH]c2c(C(=O)O)cccc12 587636719 FPRZKWQTFQMJSR-UHFFFAOYSA-N 344.208 4.528 0 1 EJAF Cc1c(F)ccc2c1[C@](CCCCCCC(=O)O)(C1CCC1)NCC2 962092156 LWEXPJITFZTNQG-NRFANRHFSA-N 347.474 4.700 0 1 EJAF Cc1cc2c(cc1F)[C@@H](c1c[nH]nc1-c1cc3ccccc3o1)NCC2 962374557 LEYJFJFIGKGMJJ-FQEVSTJZSA-N 347.393 4.506 0 1 EJAF CN[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]24CN[C@H](C)[C@@]2(C)CC[C@@H]34)C1 2356407487 CKPZGHINUKTWEX-KIUPDBEWSA-N 342.571 4.515 0 1 EJAF Cc1cccc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)c1 4267701 KBQBHEGYJAOYON-UHFFFAOYSA-N 344.418 4.822 0 1 EJAF C[C@H](c1ccccc1)N1C(=O)/C(=C\c2cccnc2)c2ccccc21 29123921 IWUHAHMLYVBJHY-ZHTGWBIJSA-N 326.399 4.730 0 1 EJAF O=C(c1ccc(O)c(-c2cc(Cl)cc(Cl)c2)c1)N1CCCC1 45334447 CRVHYDZNWIUTQL-UHFFFAOYSA-N 336.218 4.602 0 1 EJAF Cc1ccc([C@@H]2CC(c3ccc4[nH]c5c(c4c3)CCCC5)=NN2)cc1 72113598 POMNLLMFQAUZRE-NRFANRHFSA-N 329.447 4.794 0 1 EJAF COc1ccc(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3[nH]2)cc1 73388059 DGXVGHDUNRFLDB-CQSZACIVSA-N 344.418 4.807 0 1 EJAF Brc1ccc2c(c1)[C@@H]1[C@@H]3CCCCN3[C@H]2[C@H]2CCC[C@H]21 169296493 XCQPRABADLVMAZ-QXBKKUCYSA-N 332.285 4.872 0 1 EJAF CCCCCOCC[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@H]1O2 253697472 FPOXAAIVOYSOPE-QWQROMQYSA-N 338.488 4.578 0 1 EJAF Cc1c(-c2nc3ccc(F)cc3[nH]2)cnn1-c1ccc(Cl)cc1 587075963 PELHWTFHLYQORA-UHFFFAOYSA-N 326.762 4.517 0 1 EJAF CC1(C)CCC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587354664 OLRBPYFUYVBPTM-WIYYLYMNSA-N 340.394 4.839 0 1 EJAF COc1cc2c3c(c1)O[C@H](C1CCC(C(C)(C)C)CC1)[C@@H](C2)C3=O 587446685 DEQSPYIHDILFHP-VWBXMHFZSA-N 328.452 4.664 0 1 EJAF Cn1c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc2cc(F)ccc21 587510022 UEOJGUXSCIZIDE-OAQYLSRUSA-N 349.405 4.903 0 1 EJAF O=C1C[C@H](c2cc3ccncc3s2)Oc2c1ccc1c2CCCC1 587534976 GWGXWOQKPJRCRV-QGZVFWFLSA-N 335.428 4.882 0 1 EJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1CCC1CCCC1 587604421 WNIIEBXIRKIIJB-MJGOQNOKSA-N 338.403 4.693 0 1 EJAF CCC(C)(C)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587814458 ZMLRIKWKFURZHD-HWPZZCPQSA-N 328.269 4.774 0 1 EJAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2ccc(F)c(C)c2[nH]1 587926530 IARRHDOURWHAIX-CYBMUJFWSA-N 328.387 4.570 0 1 EJAF CCCCCC[C@]1(c2cccc(OC)c2)NCCc2c(C)ccnc21 963077133 VJUQGIDVRPCAAA-JOCHJYFZSA-N 338.495 4.758 0 1 EJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@@H](C(C)C)[C@]1(C)CCC(=O)O 2356678093 RTFZSQZXZDXAHA-QKLQHJQFSA-N 336.472 4.907 0 1 EJAF CC(C)[C@H]1C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O 254012114 MEEVSNLLUZJBMS-IMHAECHTSA-N 332.528 4.553 0 3 EJAF CC(C)(C)C(=O)N1N=C(c2cc(F)ccc2F)C[C@@H]1c1ccccc1 28572636 JQAYLIPNUJFLNN-GOSISDBHSA-N 342.389 4.689 0 1 EJAF CCOC(=O)C1=C(C)Nc2ccccc2S[C@H]1c1ccc(F)cc1 43010981 DTIHFHAVWZYOGH-SFHVURJKSA-N 343.423 4.922 0 1 EJAF CC1=C(/C=C/C(C)=C/C(=O)NCCCCCC(=O)O)C(C)(C)CCC1 43075954 DEYBMXQYELKYAW-YBAIQQBHSA-N 347.499 4.777 0 1 EJAF Cc1nc(-c2cnc(NCc3ccccc3)nc2-c2ccco2)oc1C 82166149 FALYZVUDDGYALY-UHFFFAOYSA-N 346.390 4.621 0 1 EJAF CN(C)c1ccc(-c2ccc(Cn3cccc(O)c3=S)cc2)cc1 95588906 JCHVSCJIJLOPRM-UHFFFAOYSA-N 336.460 4.704 0 1 EJAF CCCCC[C@H](O)/C=C/[C@H]1[C@H]2C[C@@H](N=N2)[C@@H]1C/C=C\CCCC(=O)O 100787920 XBVVXCYNLAIXKD-JZFBHDEDSA-N 348.487 4.524 0 1 EJAF CN1[C@@H]2CC[C@@H]1CC(O[C@@H](c1ccc(F)cc1)c1cccc(F)c1)C2 140121507 MIJCRUAXIVIMFX-SBHAEUEKSA-N 343.417 4.696 0 1 EJAF FC1(F)Oc2cc3nc(-c4ccc(C5CCC5)cc4)[nH]c3cc2O1 586880530 MABHZNPOKHRPQO-UHFFFAOYSA-N 328.318 4.819 0 1 EJAF Nc1ccc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)c(C(F)(F)F)c1 587095643 OMQNLZUOSASVAV-UHFFFAOYSA-N 347.127 4.533 0 1 EJAF Fc1cc(CCc2nc3ccc4c(c3[nH]2)CCCC4)cc(F)c1F 587138665 OVFJLOQYLWZDLP-UHFFFAOYSA-N 330.353 4.644 0 1 EJAF O=C1C[C@]2(CCCNc3ccccc32)Oc2c1ccc1c2CCCC1 587522208 DTGHPTUWEQHVIV-QFIPXVFZSA-N 333.431 4.632 0 1 EJAF CC(C)(C)c1[nH]c2cc(F)ccc2c1C(=O)C(F)(F)C(F)(F)F 587633443 DQSRTQIQBSMEIO-UHFFFAOYSA-N 337.263 4.985 0 1 EJAF Cc1csc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587845204 CWWNOFBKYAOSCQ-BJOHPYRUSA-N 340.261 4.582 0 1 EJAF Cc1cccnc1[C@H]1CCC[C@@]2(C1)NCCc1cc(Cl)ccc12 963392049 XNXCEBAIXRRPCW-JXFKEZNVSA-N 326.871 4.742 0 1 EJAF Clc1ccc2c(c1)NC(c1cccnc1)=NC(c1cccs1)=N2 6743657 IJFLGGKAEXDJSB-UHFFFAOYSA-N 338.823 4.747 0 1 EJAF Oc1c2c(nn1-c1ccc(Cl)cc1)C[C@H](c1ccccc1)S2 13536735 HLRCIDIFYLFJLS-OAHLLOKOSA-N 328.824 4.621 0 1 EJAF O=C(CCCCCc1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1 29203845 NEKBKVOLDRAGBK-UHFFFAOYSA-N 345.826 4.780 0 1 EJAF O=C(Nc1ccc(Cl)cc1)Nc1cc(Cl)c(Cl)cc1O 33605194 JBDVVPPOIJMSRH-UHFFFAOYSA-N 331.586 4.996 0 1 EJAF COc1ccc(C(=O)N(C)c2cccc(-c3ccc(OC)cc3)c2)cc1 66111817 UUWRYOIVQYFXTM-UHFFFAOYSA-N 347.414 4.647 0 1 EJAF CCOC(=O)c1ccc(-c2nc3ccccn3c2-c2ccccc2)cc1 95573588 PICSNMHMBGDWEX-UHFFFAOYSA-N 342.398 4.845 0 1 EJAF Cc1ccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)cc1 96910019 LLJUUVAHWAOVBB-UHFFFAOYSA-N 342.486 4.984 0 1 EJAF COc1c(Cl)ccc(Cl)c1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 201068798 GTBFKVOQAVEOFC-GIPNMCIBSA-N 330.255 4.557 0 1 EJAF CO[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]([C@@H]5CO5)[C@@]4(C)CC[C@@H]32)C1 299845660 HDJJLEIDMKOAQL-NOECQHEYSA-N 330.512 4.979 0 1 EJAF CC[C@H]1CCc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)C1 586989708 COQKSYAYGVASRR-LBPRGKRZSA-N 329.399 4.667 0 1 EJAF Clc1ccc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc2n1 587032722 NRVDGTXQZGACRI-UHFFFAOYSA-N 340.839 4.619 0 1 EJAF CC[C@@H](Oc1ccccc1Cl)c1nc2ccc(C(=O)OC)cc2[nH]1 587062485 UBLPEIQARXMDJQ-OAHLLOKOSA-N 344.798 4.533 0 1 EJAF Cc1ccc2c(ccc3nc([C@@H]4Cc5cc(Cl)ccc5O4)[nH]c32)n1 587081115 SPTRESDWBBZWHJ-KRWDZBQOSA-N 335.794 4.749 0 1 EJAF CC(C)(C)OC(=O)N[C@@H]1CCCCc2c1nc1cccc3c1c2CC3 587211522 SEYPZJTWMVFMIR-QGZVFWFLSA-N 338.451 4.626 0 1 EJAF Fc1cc2nc(-c3cccnc3NCc3ccccc3)[nH]c2cc1F 587230322 SBXXLOANEXBBHA-UHFFFAOYSA-N 336.345 4.515 0 1 EJAF COc1cccc(-c2cc(CCCCO)nc3c2oc2ccccc23)c1 587367371 WGDPELHWONGVHR-UHFFFAOYSA-N 347.414 4.972 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccn1-c1cc(C)ccc1C)O2 587388814 BFWHVCFAVQXLHB-NRFANRHFSA-N 346.430 4.691 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1ccccc1-c1ccccc1)[C@@H](C2)C3=O 587443816 BVUWOBMALIBUKD-CVDCTZTESA-N 342.394 4.851 0 1 EJAF COc1c(F)ccc(F)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587503207 GBFRBXOQGOYIEB-QGZVFWFLSA-N 344.357 4.559 0 1 EJAF CC(C)CC(=O)C(F)(F)[C@H](NC(=O)OC(C)(C)C)c1ccccc1 1857766796 GGNYKJMGSYDKDV-OAHLLOKOSA-N 341.398 4.503 0 1 EJAF CN[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@H]32)C1 2356457874 BAWXWUZBFYSEDR-FEIBYLFLSA-N 331.544 4.822 0 1 EJAF CC(C)=CCOc1ccc(C=CNC(=O)C=Cc2ccccc2)cc1 2356639440 QBZNVFGBZZATNO-UHFFFAOYSA-N 333.431 4.832 0 1 EJAF Cc1c(Cc2ccccc2)nc(S[C@@H](C)c2ccccc2)[nH]c1=O 49088558 LEFCKLPKGIVDEZ-HNNXBMFYSA-N 336.460 4.522 0 1 EJAF Cc1n[nH]c2c1[C@H](c1ccccc1F)C1=C(O)CC(C)(C)CC1=N2 104090774 GBLYHBUCSTZQBN-INIZCTEOSA-N 325.387 4.707 0 1 EJAF CC[C@@H](C)Sc1nc([C@H](C)c2c(F)cccc2Cl)cc(=O)[nH]1 169352186 UCGXJMVVNWCIMH-ZJUUUORDSA-N 340.851 4.605 0 1 EJAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2C=C[C@H](O)[C@]21C 255220973 JFYPLXOOAASGRS-TUUZUYIFSA-N 332.528 4.553 0 1 EJAF CC[C@H](C)C(=O)c1c(O)cc2c3c1O[C@@]1(C)CC[C@@H]([C@H]3C1)C(C)(C)O2 473123152 TUKVZWXNGANXHO-PSAMWYLNSA-N 344.451 4.827 0 1 EJAF O=C1[C@H]2CC=C[C@H]1C[C@H](c1nc3ccc(Oc4ccccc4)cc3[nH]1)C2 586883229 ACMDSKHTIWIOEB-JYJNAYRXSA-N 344.414 4.994 0 1 EJAF Cc1ncc(-c2nc3ccc(Cl)cc3[nH]2)c(C)c1Br 586979278 VONAZPWAGNHPCB-UHFFFAOYSA-N 336.620 4.658 0 1 EJAF Fc1cc(F)c2[nH]c(-c3coc(-c4ccccc4Cl)n3)nc2c1 587060943 QXHYGAYLELZSDQ-UHFFFAOYSA-N 331.709 4.817 0 1 EJAF O=C(Cc1ccc(Cl)cc1)c1nc2c(Cl)cc(Cl)cc2[nH]1 587072753 WHQVNUPYNWKDHL-UHFFFAOYSA-N 339.609 4.949 0 1 EJAF COc1ccc(OC)c(CC(=O)c2coc3ccc(Cl)cc23)c1 587276421 OJDQMWNIQOPLGX-UHFFFAOYSA-N 330.767 4.529 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCc3cc(Cl)c(Cl)cc31)O2 587379387 IFWVOIMZNDBKTN-SFHVURJKSA-N 348.229 4.691 0 1 EJAF CCOC(=O)Cc1[nH]c2cccc(F)c2c1-c1ccccc1Cl 587632477 DUNBBLCFUWMDJL-UHFFFAOYSA-N 331.774 4.733 0 1 EJAF COc1cccc(-c2cc(O)cc(-c3nc4ccc(F)cc4[nH]3)c2)c1 587933065 JDMAGXAHGPLVPI-UHFFFAOYSA-N 334.350 4.750 0 1 EJAF O=C(Nc1cccc(F)c1)c1ccc(-c2cccnc2)c2ccoc12 61905603 LLGKQFNUYGGOGX-UHFFFAOYSA-N 332.334 4.886 0 3 EJAF Cc1ccc2cc3cc(C(=O)N[C@@H]4CCC[C@@H](C)[C@@H]4C)oc3nc2c1 4906116 XRSUPQBRKDXAKI-JKIFEVAISA-N 336.435 4.844 0 1 EJAF CC(C)=CCOc1cc(O)c2c(c1C)O[C@@H](c1ccccc1)CC2=O 13334946 NMCPIRNLKGZEMU-LJQANCHMSA-N 338.403 4.752 0 1 EJAF biogenic C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]23CC(=O)C=C[C@@H]2CC[C@@H]13 27623576 NQZXXXBLNLVSLI-NYQLHLPFSA-N 328.496 4.515 0 1 EJAF CCCCOC(=O)c1ccc(Cl)cc1NC(=O)c1ccccc1F 40878830 NZOWWVCCPHCASC-UHFFFAOYSA-N 349.789 4.688 0 1 EJAF COc1ccccc1Oc1cncc(N[C@@H]2C[C@H](C)CC(C)(C)C2)n1 82068831 JXQJSWHOJCXQIV-LSDHHAIUSA-N 341.455 4.904 0 1 EJAF CCN1CC=C(c2ccccc2)[C@@H](C(=O)OCCC2CCCCC2)C1 95547521 WDLCZGMJXFWVAF-NRFANRHFSA-N 341.495 4.535 0 1 EJAF Oc1ccc(-c2nnc(-c3ccc(Cl)cc3Cl)s2)c(O)c1 95586854 NXJATMASDMKVEZ-UHFFFAOYSA-N 339.203 4.590 0 1 EJAF Cc1cn(-c2ccc(Cl)cc2[C@@H](N)c2ccccc2Cl)c(C)n1 147515429 WPTIWIXPMCSYMB-SFHVURJKSA-N 346.261 4.844 0 1 EJAF CC[C@@H](C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@H](C)[C@@]12C 238756201 CMCOPWASESUDRF-JCLXGSSSSA-N 332.440 4.857 0 1 EJAF Cc1cc(C)c2[nH]ccc2c1CN1CC[C@H](CO)C[C@H]1c1ccccc1 584636849 GPVRSVAIVVQZMJ-AVRDEDQJSA-N 348.490 4.730 0 1 EJAF FC(F)(F)c1ccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2c1 586885632 NDMBVFIXRVQQGL-KSSFIOAISA-N 328.337 4.953 0 1 EJAF CCc1ccc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c2c1 587018032 VMSIUXXZLQOREC-UHFFFAOYSA-N 347.443 4.851 0 1 EJAF COc1cc2nc(-c3c[nH]cc3-c3scnc3C)[nH]c2cc1Cl 587028302 PWLWFULEPZSQGP-UHFFFAOYSA-N 344.827 4.652 0 1 EJAF FC(F)(F)c1cnc2[nH]c(-c3c(Cl)[nH]c4ccccc34)nc2c1 587086783 FPEGEPDGKKQNFL-UHFFFAOYSA-N 336.704 4.778 0 1 EJAF COc1ccc(-c2nc3ccc(F)c(F)c3[nH]2)c(C(F)(F)F)c1 587096834 BZFRTNLCRKVIML-UHFFFAOYSA-N 328.240 4.536 0 1 EJAF Oc1ccc(Nc2cccc(-c3nc4c(Cl)ccnc4[nH]3)c2)cc1 587242702 XQMAVFNLTHYGQG-UHFFFAOYSA-N 336.782 4.728 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1ccc(-c4ccsc4)o1)[C@@H](C2)C3=O 587452400 MMLMHWSPAORHQG-DJJJIMSYSA-N 338.384 4.505 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](Cc1ccc(F)cc1Cl)CC2=O 587465456 CZILPBDRLINRTN-CYBMUJFWSA-N 348.801 4.714 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1c(F)ccc(C)c1F)CC2=O 587467911 UREHINJZECTXRK-FQEVSTJZSA-N 346.373 4.812 0 1 EJAF CCCCc1ccc(-n2c(OC)ccc2OC)c(Br)c1 587936011 IZSBLZJUEGGTCD-UHFFFAOYSA-N 338.245 4.600 0 1 EJAF C[C@@H](CCC[C@@H](C)CO)[C@@H]1CC[C@@H](C)c2c(O)cc(C(=O)O)cc21 1857589402 JRPWTYGKVNMSIR-CTASWTNQSA-N 334.456 4.506 0 1 EJAF COc1cccc([C@@](C)(O)c2nc(/C=C/c3ccccc3)cs2)c1 61903460 YCCPMPIRGRHHMW-YVNCXZRQSA-N 337.444 4.578 0 3 EJAF C[C@@H](Oc1ccc(Oc2ccc3ccc(Cl)cc3n2)cc1)C(=O)O 3365 IQNYPEGLBLCEAY-LLVKDONJSA-N 343.766 4.532 0 1 EJAF CC(C)(C)c1cc(/C=C/c2n[nH]c(=S)[nH]2)cc(C(C)(C)C)c1O 13826645 FXCBACOCGUARRM-BQYQJAHWSA-N 331.485 4.938 0 1 EJAF C[C@]1(Sc2ccccc2)C(=O)N(c2ccccc2)c2ncccc21 26648151 SFQCGELTRSGIKQ-HXUWFJFHSA-N 332.428 4.767 0 1 EJAF CNCCCN1c2ccccc2N2CCc3cc(Cl)cc(c32)[C@@H]1C 28770864 YVTAHWBUIHGLHG-AWEZNQCLSA-N 341.886 4.525 0 1 EJAF CC(C)C(=O)Oc1ccc([C@H](OC(=O)C(C)C)c2ccccc2)cc1 40874602 YUOBVIZLMFXOKE-LJQANCHMSA-N 340.419 4.537 0 1 EJAF Cc1cccc(-c2ccc(C(=O)N(C)Cc3cccc(O)c3)cc2)c1 73162828 ZZFUATVBXFHEIG-UHFFFAOYSA-N 331.415 4.640 0 1 EJAF COc1ccccc1Oc1cncc(N[C@H]2C[C@H](C)CC(C)(C)C2)n1 82068829 JXQJSWHOJCXQIV-GJZGRUSLSA-N 341.455 4.904 0 1 EJAF CNc1ccc(-c2cc3cc(I)ccc3o2)cc1 95565628 ZVJGPFOWCIUKQT-UHFFFAOYSA-N 349.171 4.746 0 1 EJAF CCCCCNc1oc2c(C)ncc(CO)c2c1Nc1ccccc1 95576860 HFTPWHKAVJEOSJ-UHFFFAOYSA-N 339.439 4.974 0 1 EJAF CN(C)[C@H](c1ccc(F)cc1)c1nc2ccc(C(C)(C)C)cc2[nH]1 587162891 FYKRCCAHCBLVBB-GOSISDBHSA-N 325.431 4.651 0 1 EJAF C[C@H](C(=O)c1coc2ccc(Cl)cc12)n1ccc(C(F)(F)F)n1 587278495 OSRZEGZFNRCQEU-MRVPVSSYSA-N 342.704 4.745 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)[nH]c3c(Cl)cccc13)O2 587380375 UAYBXIYDBRFPTE-INIZCTEOSA-N 340.810 4.727 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1cccc(F)c1)O2 587384768 OXFVOGOWHDRBCD-QFIPXVFZSA-N 347.389 4.625 0 1 EJAF Cc1cnc2[nH]cc([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c2c1 587525538 NUQSLZVERKGRIO-JOCHJYFZSA-N 346.430 4.631 0 1 EJAF Cc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587816489 YWPFWWBJOKPCQJ-SGTLLEGYSA-N 348.259 4.694 0 1 EJAF Cc1ccccc1-c1ccc(Cc2nc3ccc(C(=O)O)cc3[nH]2)cc1 587959498 NYUIUEGIGHQSDE-UHFFFAOYSA-N 342.398 4.827 0 1 EJAF Cc1ccc(N)c([C@]2(c3ccccc3)NCCc3c2sc(C)c3C)c1 963029321 RLIBYRKEPSLDHB-QFIPXVFZSA-N 348.515 4.693 0 1 EJAF Nc1ncc(-c2cccc(O)c2)cc1-c1cccc(C(F)(F)F)c1 1857611046 QOHZMKVWPBZGOU-UHFFFAOYSA-N 330.309 4.722 0 1 EJAF Oc1cc(/C=C/c2ccc(Br)cc2)cc(-n2ccnc2)c1 1857771956 RPOAPTASEVMTAD-OWOJBTEDSA-N 341.208 4.511 0 1 EJAF O=P(O)(O)C(F)(F)c1cccc(/C=C\CCc2ccccc2)c1 13649149 HFARBZAQASBWAM-YHYXMXQVSA-N 338.290 4.560 0 1 EJAF Cc1ccccc1NC(=O)O[C@H](CCN(C)C)c1ccc(Cl)cc1 13684752 QGAVDJOAEACFHM-GOSISDBHSA-N 346.858 4.890 0 1 EJAF C=C1C(=O)C=CC(C)(C)[C@]12CC[C@@](C)(Cl)[C@@H](Br)C2 14966193 GETTWDHSAIILPA-CFVMTHIKSA-N 331.681 4.639 0 1 EJAF biogenic O=C(CCCCCCc1ccccn1)c1ncc(-c2ccccn2)o1 14979812 NCWGFJOHLLPNNL-UHFFFAOYSA-N 335.407 4.508 0 1 EJAF Cc1cc(NC(=O)Nc2cnc3ccccc3c2)c2ccccc2n1 35049766 FDVRCYMXWVHGMJ-UHFFFAOYSA-N 328.375 4.735 0 1 EJAF Oc1ccc2[nH]c(-c3cncc(-c4cc5cc(O)ccc5[nH]4)c3)cc2c1 40917333 VJYPIYAOSJUIPM-UHFFFAOYSA-N 341.370 4.789 0 1 EJAF O[C@](c1ccc(Cl)cc1)(c1cccnc1)c1ccc(Cl)s1 72186073 WPPBAOIDFRDHHU-MRXNPFEDSA-N 336.243 4.734 0 1 EJAF O=c1cc(-c2cccc(CNCc3ccccc3)c2)oc2ccccc12 103272151 AOIXPVZGWICCKP-UHFFFAOYSA-N 341.410 4.750 0 1 EJAF CSc1nn(-c2ccccc2)c2cc(/C=C/[C@H]3CCCN3)ccc12 169706060 PKZCMPTXWXPMEH-PXUDHTSWSA-N 335.476 4.513 0 1 EJAF COC(=O)/C(=C/CC/C(C)=C/CCC1=CCOC1=O)CCC=C(C)C 238748754 IRQUVEMCNUEOHY-VZRGJMDUSA-N 346.467 4.822 0 1 EJAF CCCCCn1cc2c(=O)n(C3CCCCC3)nc-2c2ccccc21 299862776 NYCQKVYRXZMKRZ-UHFFFAOYSA-N 337.467 4.998 0 1 EJAF C[C@@H](CO)[C@@H]1CC[C@@H]2[C@H]3C[C@H](O)[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 299885075 UXLFZVDBEVSJPT-PYZZLWOGSA-N 334.544 4.635 0 1 EJAF Clc1cnc(Cl)c2[nH]c([C@@H]3C[C@]34CCc3ccccc34)nc12 586886432 PQALLMIFFNVXGM-GTNSWQLSSA-N 330.218 4.636 0 1 EJAF Nc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c(C(F)(F)F)c1 587095493 GVIHKVAJSXTONJ-UHFFFAOYSA-N 345.246 4.850 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1-c1ccc(C)o1)O2 587413089 PQNFSJAHTPCOLX-HXUWFJFHSA-N 333.387 4.852 0 1 EJAF CCCc1c(O)ccc2c1O[C@](c1ccc(F)cc1)(C1CC1)CC2=O 587466045 ILMUUOZRLLVSCK-NRFANRHFSA-N 340.394 4.755 0 1 EJAF Cc1cc(Cl)cc2c(C(=O)c3ccccn3)c(-c3ccccn3)[nH]c12 587627230 QBYUWLZHSNHAFA-UHFFFAOYSA-N 347.805 4.818 0 1 EJAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2cccc(Cl)c2[nH]1 587928093 WKDSREBFZYICCO-GFCCVEGCSA-N 330.815 4.775 0 1 EJAF C[C@H](O)[C@@]1(C2(C)CCCCC2)NCCc2c(Cl)cc(Cl)cc21 963114130 WWDBZUPAXOELGT-KPZWWZAWSA-N 342.310 4.686 0 1 EJAF CC[C@]1(c2ccccc2OC)NCCc2c(Cl)cc(Cl)cc21 963127047 YWDCPDWDGWNJOU-GOSISDBHSA-N 336.262 4.801 0 1 EJAF CO[C@@H]1OC[C@@H]2C1=CCC=C(C)C[C@H](O)[C@H]2[C@H](C)CCC=C(C)C 2356521762 KXOPCOTWHYFFPC-BVJIBDCISA-N 334.500 4.631 0 1 EJAF CC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@@H]2[C@H](OC(=O)c2ccccc2)C1 13432134 YOLDXKHOBUWSGX-CZAYHTPWSA-N 342.479 4.756 0 1 EJAF biogenic COc1ccc2c(c1)O[C@H]1c3ccc(O)c(CC=C(C)C)c3OC[C@H]21 15115194 NYWUHXBEDBSRQB-UTKZUKDTSA-N 338.403 4.519 0 1 EJAF endogenous,in-man CC[C@]1(C(=O)N[C@H](C)c2csc(Cl)c2)[C@@H](C)C1(Cl)Cl 169318712 FSQCRJYMIYCCOW-DNSOKLHBSA-N 340.703 4.799 0 1 EJAF CCC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C3CCCCC3)cc1)N2 253633484 GNESLQYXMBLEBJ-KEZQHZCBSA-N 325.496 4.938 0 1 EJAF c1ccc([C@@H]2C[C@@]3(N4CCCC4)CCN[C@H]2[C@@H](c2ccccc2)C3)cc1 299807207 JAUSJLJIGYRGJQ-NVPYSNMXSA-N 346.518 4.544 0 1 EJAF Brc1cccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12 586885992 YHWNYTFKAGBLAA-UWCDFFNFSA-N 331.257 4.793 0 1 EJAF COc1ccc([C@@H]2CCCc3c2nc2cccc4c2c3CC4)cc1F 587210681 VOXPYBDKPWBKOF-HNNXBMFYSA-N 333.406 4.949 0 1 EJAF CC(C)(C)c1ccc(-c2nc3cccc4c3c(c2CC(=O)O)CC4)cc1 587215245 KCXBNWJNOYAVGU-UHFFFAOYSA-N 345.442 4.925 0 1 EJAF CC(C)C(C(C)C)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603693 QWUUROIULUYYHQ-GHTZIAJQSA-N 340.419 4.651 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CCCc3c(C)cccc32)N1 962951865 PEZGCXYOZCBCOL-WAIKUNEKSA-N 330.475 4.981 0 1 EJAF Cc1ccc([C@H]2CC(=O)Oc3cc(C)c(Br)c(C)c32)cc1 13813353 OEEIPGCUPYEPKV-CQSZACIVSA-N 345.236 4.815 0 3 EJAF Clc1cccc(CSC2=NN/C(=C3\C=Nc4ccccc43)O2)c1 136052397 AUUAJYPDGDXHKD-PEZBUJJGSA-N 341.823 4.549 0 3 EJAF Cc1c(C)n([C@@H](C)c2ccccc2)c2nc(-c3ccccc3)nc(N)c12 13756590 RIUJMAVYUMOPIM-INIZCTEOSA-N 342.446 4.907 0 1 EJAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H]1CCCC(=O)O[C@@H]12 40915781 CUBJBNIDFCEHJC-IZSGYEDXSA-N 340.463 4.570 0 1 EJAF O=C(c1ccc2c(c1)N=NC2)N1CCC[C@@H]2c3ccccc3CC[C@@H]21 96169324 RHZZNOMMNSIQCP-QUCCMNQESA-N 331.419 4.619 0 1 EJAF FC(F)(F)c1nnc2ccc(-c3ccc(Cl)cc3Cl)cn12 114880826 VPHPSGABKOYERE-UHFFFAOYSA-N 332.112 4.722 0 1 EJAF COC(=O)[C@@]1(C)CCC=C2[C@@H]1CC[C@@H](C)[C@]2(C)CC/C(C)=C/CO 136068448 FHDUTQINHATKQO-KTQOVEIPSA-N 334.500 4.657 0 1 EJAF COc1ccc(C[C@@H]2C=C(c3ccc(Cl)cc3)CCN2C)cc1 169320206 OMQBAAJXRAGYRB-LJQANCHMSA-N 327.855 4.679 0 1 EJAF C[C@@H](NC(=O)c1cc(-c2ccccc2)[nH]n1)c1ccc2ccccc2c1 299838254 UBBWKVOTPWRWQY-OAHLLOKOSA-N 341.414 4.721 0 1 EJAF Cc1cc(C[C@H]2CCC[C@@H]2NCc2ccccc2C(F)(F)F)on1 299843317 QNQLRHFQEPRHOY-DYVFJYSZSA-N 338.373 4.503 0 1 EJAF CC[C@H]1OCCC[C@H]1c1nc2ccc(OCc3ccccc3)cc2[nH]1 586914336 VGKRGYYAIZKIHS-YLJYHZDGSA-N 336.435 4.815 0 1 EJAF Clc1ccccc1CCc1nc2c(Cl)c(Cl)cnc2[nH]1 587060057 ZQPWGXOCQVHVJG-UHFFFAOYSA-N 326.614 4.703 0 1 EJAF NC[C@@H](Cc1ccc(Cl)cc1)c1nc2cc3ccccc3cc2[nH]1 587068744 CXELUJHJQDJFBD-MRXNPFEDSA-N 335.838 4.655 0 1 EJAF CCC(=O)CCc1nc2c(C)ccc3c2c(c1C)-c1ccccc1C3=O 587099496 LAZJKKVCKWZAMW-UHFFFAOYSA-N 343.426 4.975 0 1 EJAF c1cnc(Oc2cccc(-c3cc4c5c(cccc5n3)CC4)c2)nc1 587213384 VYMLWPFCFQJWCI-UHFFFAOYSA-N 325.371 4.583 0 1 EJAF Nc1ccc(/C=C\c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1 587251431 GVNDUFUUPGGRQL-JYRVWZFOSA-N 339.398 4.547 0 1 EJAF O=C1c2ccc(O)cc2OC2(CC3(CCC3)C2)[C@@H]1c1ccc(F)cc1 587348088 CGLFOTDGLKXANJ-GOSISDBHSA-N 338.378 4.593 0 1 EJAF CC[C@@H](C)c1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC 587401445 YFEYIKHXIFLMSD-ZUOKHONESA-N 339.435 4.806 0 1 EJAF C[C@@H]1CC(C)(C)[C@@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587818414 CZVBCNJWTCOMFP-AGKHESDQSA-N 340.280 4.774 0 1 EJAF COc1ccc2nc(-n3nc4cc3Oc3ccc(F)cc3-4)sc2c1 587876124 LMIKWVBPHYMEAA-UHFFFAOYSA-N 339.351 4.402 0 1 EJAF CN1CCC=C(c2ccc(CN(C)Cc3ccc(Cl)cc3)cc2)C1 653801367 YXFLCSMNZHAHIV-UHFFFAOYSA-N 340.898 4.691 0 1 EJAF CO[C@@H]1O[C@H]2C[C@]3(C)C(C)=CCC[C@H]3[C@@]1(CCc1ccoc1)[C@H]2C 2356660446 MJUKJRODFNJMPC-JSNNEVCYSA-N 330.468 4.972 0 1 EJAF Clc1ccccc1Cn1c(NCc2ccco2)nc2ccccc21 513463 FLKUQXCIYJFQOF-UHFFFAOYSA-N 337.810 4.943 0 1 EJAF CCc1cc2cc(C(=O)Cc3ccc(N(C)C)cc3)ccc2nc1C 13613099 ZDJULRLTQVKWKH-UHFFFAOYSA-N 332.447 4.597 0 1 EJAF COC(=O)[C@]1(C)CCC[C@@]2(C)c3cc4occc4c(C)c3CC[C@H]12 14883794 ZWGUMZQPAPPDMV-SESVDKBCSA-N 326.436 4.925 0 1 EJAF biogenic Fc1cccc(COc2ccc(Nc3ccncn3)cc2Cl)c1 34799976 SSNRTALFAXFKNE-UHFFFAOYSA-N 329.762 4.592 0 1 EJAF O[C@@H]1CC2(N3CCCC3)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2 36463411 IGMABIWVOAZCKV-WZLDUSJXSA-N 347.502 4.563 0 1 EJAF C[C@H]1CC[C@]23CCN(CC4CCC4)[C@H](Cc4ccc(O)cc42)[C@H]3[C@H]1C 40461335 LMMXKLDSSHMZCB-XMLDOQAMSA-N 339.523 4.743 0 1 EJAF CC[C@@H]1OCCC[C@H]1c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 586908812 DIIFHORFOOOEEU-OQPBUACISA-N 332.753 4.908 0 1 EJAF O=C1C[C@H](c2ccc(F)c(F)c2F)Oc2c1ccc1c2CCCC1 587502486 FFLZUVIOBDMJNI-MRXNPFEDSA-N 332.321 4.689 0 1 EJAF O=C1C[C@@H](c2c(O)ccc3cccnc23)Oc2c1ccc1c2CCCC1 587525779 NQATWNXCLNMQEI-IBGZPJMESA-N 345.398 4.526 0 1 EJAF CCC[C@]1(C(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600040 KILJMLLQFJKAMS-YLJYHZDGSA-N 326.392 4.549 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC2(C)C)N1 587818096 BQGUPYPBRWXWDL-MGPLVRAMSA-N 326.253 4.528 0 1 EJAF CC[C@]1(c2ccccc2OC(F)F)NCCc2c1sc(C)c2C 963021595 JVCSKKFIIJHOOO-GOSISDBHSA-N 337.435 4.766 0 1 EJAF Cc1ncccc1-c1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1 1240887166 QRVJKNDKLMBIDU-UHFFFAOYSA-N 340.382 4.970 0 1 EJAF COc1ccc2c(c1)SCc1cnc(Nc3cccc(F)c3)nc1-2 1857769336 WQLKAKOOLPHRNZ-UHFFFAOYSA-N 339.395 4.641 0 1 EJAF CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](C)[C@H](O)C[C@H]2[C@]1(C)C=C(C)C=CC(=O)O 2356377575 FFRJHWIQULDGGE-ZJGVECAJSA-N 344.495 4.755 0 1 EJAF Cc1ccc(NC(=S)N/N=C/c2ccc(Cl)c(Cl)c2)cc1 6331980 DFXBUVPUDDKBAZ-GIJQJNRQSA-N 338.263 4.622 0 1 EJAF Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CCCC1 26655195 IWDZOLLSPCEXLJ-BDTNDASRSA-N 325.496 4.641 0 1 EJAF CCCCC1(CCCC)CC[C@H]2[C@H](C)C(=O)N[C@H](CO)C[C@]2(C)C1 29474241 IZTPXJOJBPXANX-CGBFIWBNSA-N 337.548 4.677 0 1 EJAF CCCCN(CCCC)C[C@@H](O)c1cc(OCC)nc2ccccc12 32187808 ORWSAERPNMMXDR-HXUWFJFHSA-N 344.499 4.569 0 1 EJAF COC(=O)C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO 38317574 UKHYAHGVSGTPMD-OFQRAZQBSA-N 334.500 4.657 0 1 EJAF COc1cc(CCNC(=N)/C=C/c2ccc(Cl)cc2)ccc1Cl 45230358 YKGMGFUCXZYKCU-WEVVVXLNSA-N 349.261 4.825 0 1 EJAF Sc1nnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1 79043898 LKNWZOVLHNNXIK-UHFFFAOYSA-N 334.231 4.801 0 1 EJAF CC1(C)[C@H]2CC[C@@H](CNc3cc(Oc4ccc(F)cc4)ncn3)[C@@H]1C2 82067359 KGMHFRJFDYUMBQ-ZQIUZPCESA-N 341.430 4.892 0 1 EJAF COc1ccc(F)cc1-c1cc(N[C@@H](C)c2ccc(C)cc2)ncn1 82162255 GQXZKRPIDVGWBM-AWEZNQCLSA-N 337.398 4.773 0 1 EJAF Clc1nc(NC2CCCCC2)c2cc(Br)ccc2n1 95808960 RMWIQUAMLDUYOO-UHFFFAOYSA-N 340.652 4.790 0 1 EJAF Cn1s/c(=N/c2ccc(Cl)cc2)nc1-c1cccc(Cl)c1 103182769 DOVKWJLKONBZTA-OBGWFSINSA-N 336.247 4.688 0 1 EJAF Cc1ccc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc(F)cc3)CC2)cc1 164980206 IWSZHZWVYJZXHV-UAPYVXQJSA-N 342.414 4.646 0 1 EJAF CCc1cn2c3ccccc3n(CCOc3ccc(Cl)cc3)c2n1 169310417 ORJANYCTUULPCF-UHFFFAOYSA-N 339.826 4.584 0 1 EJAF Oc1ccc([C@@H]2CC(c3ccc[nH]3)=NN2c2cccc(Cl)c2)cc1 299824098 HLTRDUGAXNQVAG-IBGZPJMESA-N 337.810 4.729 0 1 EJAF Cc1oc2c(c1-c1nc3cc(Cl)c(Cl)cc3[nH]1)C(=O)CCC2 586904353 SPVKPLQOYXXOBV-UHFFFAOYSA-N 335.190 4.957 0 1 EJAF CC(C)[C@@]1(C)Cc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586989516 AIUBJYAPRFXKAQ-HSZRJFAPSA-N 343.426 4.913 0 1 EJAF COc1cc2nc(-c3csc(-c4ccc(C)o4)n3)[nH]c2cc1Cl 587016303 JJEJZHNAHZUIGP-UHFFFAOYSA-N 345.811 4.917 0 1 EJAF Nc1ccc(-c2nc3cc(Cl)c(Cl)nc3[nH]2)c(C(F)(F)F)c1 587095317 DBUBZMIBEPWBNC-UHFFFAOYSA-N 347.127 4.533 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1c(C)[nH]c4c(C)cc(C)cc14)[C@@H](C2)C3=O 587438361 NWLHHEBUJVISFQ-AOMKIAJQSA-N 347.414 4.590 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(CCCC[C@@H](c4ccccc4)C1)[C@@H](C2)C3=O 587447434 RXUMQHXXHHVFPF-BVZALQNUSA-N 348.442 4.929 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(-c3ncnc4c3oc3ccccc34)n1)O2 587874466 BSAWFDDVFFLXPX-UHFFFAOYSA-N 344.305 4.474 0 1 EJAF COc1cc(C2(c3nc4ccc5ncccc5c4[nH]3)CC2)ccc1C 587927198 OWLBYIHKWQQUQP-UHFFFAOYSA-N 329.403 4.508 0 1 EJAF CC(C)c1nn(C)c2c1[C@@H](c1cccc(-c3ccsc3)c1)NCC2 962918950 ODYUFAKSXXWJGG-HXUWFJFHSA-N 337.492 4.507 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1ccncc1Br 963226956 IWRFUIBLXUGCSK-UGSOOPFHSA-N 345.284 4.590 0 1 EJAF CC(=O)Oc1cc2c(cc1C(C)C)CC[C@@H]1[C@@](C)(CO)CCC[C@]21C 2356562732 BNZJGBGPSWQEAU-YPAWHYETSA-N 344.495 4.738 0 1 EJAF Cc1cccc(N2C(=O)CS[C@@H]2c2c(F)ccc(C)c2Cl)c1 3626561 LWZMLHZGVSDRJE-QGZVFWFLSA-N 335.831 4.875 0 1 EJAF CC(=O)Oc1cc([C@@]2(C)CC=CC2(C)C)c(Br)cc1C 13412216 HRULCLWSZQHYFY-QGZVFWFLSA-N 337.257 4.927 0 1 EJAF biogenic CC1CCN(c2ccc(Nc3nccc(-c4ccccn4)n3)cc2)CC1 26644500 YHGHLCWMCKNIEC-UHFFFAOYSA-N 345.450 4.519 0 1 EJAF CN1CCC[C@H](CN2c3ccccc3Sc3cc(F)ccc32)C1 28821632 VKZAEMFMJPGDDK-AWEZNQCLSA-N 328.456 4.770 0 1 EJAF CCOC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 215445799 QJGJNKHWRGHEAJ-XUCMERPOSA-N 344.495 4.698 0 1 EJAF Fc1ccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1Br 586885954 XWBRQGJFVKGHBY-IJZKUYQOSA-N 349.247 4.932 0 1 EJAF Cc1nc(-c2ccc(Cl)cc2)sc1-c1nc2cccnc2[nH]1 587011121 CVNYIHUZPRHFHG-UHFFFAOYSA-N 326.812 4.710 0 1 EJAF Clc1cncc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc12 587033540 WVNWHYMBOXWIFO-UHFFFAOYSA-N 340.839 4.619 0 1 EJAF Clc1ncc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)nc-2[nH]1 587049985 NLLJLOFAKUSPQH-RQJHMYQMSA-N 339.613 4.536 0 1 EJAF Cc1ccc2nc(-c3cc(C(F)(F)F)ccc3C(=O)O)[nH]c2c1C 587109702 SJCSIZQFXHWQJA-UHFFFAOYSA-N 334.297 4.564 0 1 EJAF COc1cc2nc([C@@H](C)Oc3ccc(F)c(F)c3)[nH]c2cc1Cl 587150746 OUOUWXFDDNYPPD-MRVPVSSYSA-N 338.741 4.643 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(F)cc1)(C(C)(C)C)O2 587384819 PIMWJAZSGANJGG-HXUWFJFHSA-N 327.399 4.623 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)CC1(O2)c2ccccc2Oc2ccccc21 587410039 VCRLHYSKUHNAQK-UHFFFAOYSA-N 343.382 4.592 0 1 EJAF COc1cc2c3c(c1)O[C@](c1ccc(C)cc1)(C1CCCC1)[C@@H](C2)C3=O 587445774 OICPLXCMYOFEEQ-CVDCTZTESA-N 348.442 4.837 0 1 EJAF O=C1C[C@@H](c2ccc(OC(F)F)cc2)Oc2c1ccc1c2CCCC1 587510094 YRXGECHTFUZULT-SFHVURJKSA-N 344.357 4.873 0 1 EJAF COc1cc(C)c(OC)n1CCCc1ccc(Cl)c(Cl)c1 587943410 ZTRGSPILGKCPAB-UHFFFAOYSA-N 328.239 4.753 0 1 EJAF COC(=O)c1ccc(Oc2ccc3nc(C=C4CCC4)[nH]c3c2)cc1 587964594 DPSXSCMJGDWSOZ-UHFFFAOYSA-N 334.375 4.709 0 1 EJAF CC1(C)[C@H]2CC[C@@]1(C)[C@]1(NCCc3cccc(-c4ccccc4)c31)C2=O 962671082 WFCDNNKGEISDQR-WUMKDDEVSA-N 345.486 4.720 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(Cc3ccc(Cl)cc3C2)N1 962953975 WZYURDNBTDPERK-KKSFZXQISA-N 336.866 4.740 0 1 EJAF CSc1ccc2c(c1)C([C@H](C)c1ccccn1)=C(CCN(C)C)C2 13493461 SOZIYETWMOLCLB-OAHLLOKOSA-N 338.520 4.869 0 1 EJAF O=C1c2c(O)cccc2C(Sc2ccccc2)c2cccc(O)c21 13757261 XZHKFWSUJHGOSH-UHFFFAOYSA-N 334.396 4.524 0 1 EJAF CCCCCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(CC)[C@@H]2C1 26163574 KLEWHGJJTJIPNR-CTNGQTDRSA-N 344.499 4.783 0 1 EJAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]23CCCC(=O)[C@@H]2CC[C@@H]13 27561979 FJELTNBUNVQQOW-XTXRNKGMSA-N 330.512 4.739 0 1 EJAF Cc1cc(-c2cc(C3CCN(C)CC3)[nH]c2-c2ccc(F)cc2)on1 28467838 ZOXDVMNXVMGJDF-UHFFFAOYSA-N 339.414 4.593 0 1 EJAF Nc1nc2c(c(-c3ccccc3)n1)CCCC/C2=C\c1ccccc1 72177804 SJUAJPFAUDWCMO-OBGWFSINSA-N 327.431 4.993 0 1 EJAF CC(C)[C@]1(C(=O)N[C@@H](C)c2ccc(Cl)cc2)CC1(Cl)Cl 103291723 YTYCXVWQVDXSKV-HZMBPMFUSA-N 334.674 4.737 0 1 EJAF CC(C)[C@@]1(C(=O)N[C@@H](C)c2ccc(Cl)cc2)CC1(Cl)Cl 103291725 YTYCXVWQVDXSKV-IINYFYTJSA-N 334.674 4.737 0 1 EJAF O[C@@H](C[C@@H]1CCCCN1)c1cc(C2CCCCC2)nc2ccccc12 169338233 MOFFQUCALPVKEH-JTSKRJEESA-N 338.495 4.848 0 1 EJAF CC(=O)O[C@H]1C[C@@]23CC[C@H]4c5ccoc5CC[C@@]4(C)[C@H]2CC[C@@H]1C3 169364862 OOSNQRWJSKYKEL-JDZCQWAQSA-N 328.452 4.848 0 1 EJAF CC[C@H](Oc1ccc(C)cc1)c1nnc(Nc2ccc(F)cc2)o1 169702789 QQICFCDBBYSYCV-INIZCTEOSA-N 327.359 4.791 0 1 EJAF CC(=O)O[C@@H]1C[C@]2(C)CC[C@@]3(C)CC(=O)[C@@]4(C)C[C@H]4[C@@H]3[C@H]2[C@H]1C(C)C 211330382 VAKZLPFJGPSCJW-IQKFTHMLSA-N 346.511 4.632 0 1 EJAF Clc1ccc(CN(CC2CNC2)c2ccc3ccccc3c2)cc1 299831764 RFOWVRRSDGGQJF-UHFFFAOYSA-N 336.866 4.719 0 1 EJAF CC(C)c1cc(-c2nc3ccc(CCO)cc3[nH]2)c(O)c(C(C)C)c1 586896009 GGNNTLRBKVRXSL-UHFFFAOYSA-N 338.451 4.717 0 1 EJAF Fc1c(Cl)cc2nc(CSCc3ccsc3)[nH]c2c1F 587028472 YJVZYCCOATZUHE-UHFFFAOYSA-N 330.812 4.989 0 1 EJAF FC(F)=C(C[C@H]1CCCN1)c1nc2cc(Cl)cc(Cl)c2[nH]1 587087623 FCZHRZYOLCIHFB-MRVPVSSYSA-N 332.181 4.619 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1Cl)(C(C)C)O2 587378656 OUXYYUJYVOGAOD-LJQANCHMSA-N 329.827 4.747 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccn1-c1ccc(C)c(C)c1)O2 587392137 WTTMBCREHQFAEV-NRFANRHFSA-N 346.430 4.691 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1c[nH]c3ccccc13)(C(C)C)O2 587395998 HZSZVHYARKHTKS-OAQYLSRUSA-N 334.419 4.575 0 1 EJAF COc1cccc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)c1O 587786995 OMWVKVVJTGZJLY-UHFFFAOYSA-N 346.386 4.523 0 1 EJAF CC/C=C\CC[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587818573 IRYREKFTXYPGRH-VRLOJBFMSA-N 326.253 4.910 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(C)(C)C[C@H]2C)N1 587824093 UDGVOJAPADYLIP-AGKHESDQSA-N 340.280 4.774 0 1 EJAF COc1ccccc1Oc1c(Cl)cccc1-n1c(O)cc(C)c1O 587939676 DRXYCZTUCUMDIO-UHFFFAOYSA-N 345.782 4.651 0 1 EJAF CC[C@@H](C)c1nc2ccc(-c3nnc(-c4ccc(OC)cc4)o3)cc2[nH]1 587957068 ZNGQJTUZCNYBRP-GFCCVEGCSA-N 348.406 4.802 0 1 EJAF CCC(=O)[C@@H](C)CCCC(C)=CC[C@@H](O)C=Cc1csc(C)n1 2356332194 BSUTWIMCWXXFTI-MAUKXSAKSA-N 335.513 4.948 0 1 EJAF COc1ccccc1-c1csc([C@H](O)c2cccc(Cl)c2)n1 61896906 CIBLTAGBMRWGMG-MRXNPFEDSA-N 331.824 4.554 0 3 EJAF Cc1cc(C)n2c(Nc3c(C)cccc3C)c(-c3ccccn3)nc2n1 95567597 PACLRQRWJIONMR-UHFFFAOYSA-N 343.434 4.769 0 3 EJAF Cc1cc(C)c(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)c(C)c1 3188936 BGTWBFOENAFSAW-UHFFFAOYSA-N 342.283 4.617 0 1 EJAF biogenic CC(C)Cc1cc2c(cc1O)CC[C@@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]21 16958650 NFBYXABUAHVOLX-ZUCBFVJTSA-N 328.496 4.808 0 1 EJAF Cc1cc2c(s1)CN(C)C[C@@]2(C)c1ccc(Br)cc1 38157564 QAOGSHJUYOKXPN-INIZCTEOSA-N 336.298 4.570 0 1 EJAF CCO/C(O)=C1\C(C)=Nc2nc3ccccc3n2[C@H]1c1cccs1 101473538 IZXBXCYYFKMAQA-UYTDBDHRSA-N 339.420 4.599 0 1 EJAF OCCCCC/N=c1/cc(-c2ccccc2)oc2ccc(Cl)cc12 102550447 GRTHQHJKKXJEHH-PYCFMQQDSA-N 341.838 4.817 0 1 EJAF Fc1ccccc1Oc1cc(Cl)ccc1Cc1n[nH]c(=S)[nH]1 103263253 DDQLLUDTVFNFMN-UHFFFAOYSA-N 335.791 4.643 0 1 EJAF Cc1ccc(F)cc1-c1ccc2cc(NC(=O)NC(C)C)ncc2c1 169699993 DOYUPXWLUAPSSI-UHFFFAOYSA-N 337.398 4.879 0 1 EJAF CCc1ccc(-c2nc3c(Br)nccc3[nH]2)cc1CC 586878202 BAKFZKKRCWPJIQ-UHFFFAOYSA-N 330.229 4.512 0 1 EJAF CC[C@@H]1OCCC[C@@H]1c1nc2cc(Br)c(C)c(C)c2[nH]1 586914803 YDIQMXGLJSUKSE-FZMZJTMJSA-N 337.261 4.615 0 1 EJAF COc1cc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c2cc1C 587021330 IDPPTSDPVCVYFF-UHFFFAOYSA-N 335.432 4.594 0 1 EJAF Cc1oc(-c2ccsc2)nc1Cc1nc2ccc(F)c(C)c2[nH]1 587027616 XNXPUJJJYJKHRV-UHFFFAOYSA-N 327.384 4.626 0 1 EJAF Nc1ccc(-c2nc3cc(Cl)c(F)cc3[nH]2)c(C(F)(F)F)c1 587095673 PWNQBRSZPIHTCV-UHFFFAOYSA-N 329.684 4.623 0 1 EJAF Cc1ccc2c3c(cc([C@@H]4CCCCC4=O)nc13)-c1ccccc1C2=O 587101983 YBOJDMBLMZVVHI-INIZCTEOSA-N 341.410 4.981 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(C(C)(C)C)nc1)CC2=O 587479072 AVQRLVSBOPGEPA-SFHVURJKSA-N 339.435 4.744 0 1 EJAF O=C1C[C@H](c2cc(-c3ccccc3)[nH]n2)Oc2c1ccc1c2CCCC1 587522946 GCRRYCMPWYFHSP-OAQYLSRUSA-N 344.414 4.662 0 1 EJAF C[C@@H]1CC[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@H](C)C1 587602002 GPKXUVHTSBQBMN-PHAJSTNCSA-N 338.403 4.549 0 1 EJAF Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C 587603483 PJFCCALITGVNIH-UGKGYDQZSA-N 346.382 4.712 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(C)c(N3C(=O)c4ccccc4C3=O)c2c1 587642120 JKMLQBQXLUQSMO-GFCCVEGCSA-N 332.403 4.790 0 1 EJAF CC1=C[C@]2(C[C@H](C)C1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587819019 UERKMEZCGUXHKJ-BWACUDIHSA-N 338.264 4.694 0 1 EJAF CC1CCC([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587824220 VPHDPSRABFWNCZ-DZCHFFGYSA-N 340.280 4.990 0 1 EJAF COc1ccccc1-c1ccc(-c2nc3cc4[nH]ncc4cc3[nH]2)cc1 587933466 YJQJOZBWIDETKO-UHFFFAOYSA-N 340.386 4.782 0 1 EJAF Cc1cccc(-c2n[nH]cc2[C@@H]2c3c(F)cccc3C[C@H]3CCCN32)c1 963114595 UXROQSRKYZKZNU-VGOFRKELSA-N 347.437 4.634 0 1 EJAF Cc1cccc([C@@H](O)c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)c1C 61926642 BJYGRUHZHVINQC-QGZVFWFLSA-N 346.352 4.794 0 3 EJAF Clc1ccc(CCN[C@@H]2CCCC[C@@H]2N2CCCC2)cc1Cl 19365786 NREHOBGKKWFKES-MSOLQXFVSA-N 341.326 4.533 0 1 EJAF Nc1cc(F)ccc1Nc1ccc2c(c1)C(=O)Cc1ccccc1O2 49125947 XCWXOLLBJVBIDG-UHFFFAOYSA-N 334.350 4.683 0 1 EJAF CCNC(=O)NC/C=C\CCCCCCCCCCCCC(=O)O 72110802 ITJRCQACHIWFBE-SQFISAMPSA-N 340.508 4.628 0 1 EJAF CC1=CCCC(C)(C)[C@@H]1/C=C/c1cc(C(=O)N2CCCCC2)no1 95576765 JZMKDKOSDXAYRT-OAGJVSPASA-N 328.456 4.696 0 1 EJAF COc1ccc2c(c1)c1cc(OC)ccc1n2C(=O)c1ccc(C)cc1 95771632 JZGKWOAPPSHTPM-UHFFFAOYSA-N 345.398 4.809 0 1 EJAF CCCCCC(=O)CC[C@H]1CCC(=O)[C@@H]1C/C=C\CCCC(=O)O 138738612 PCNTYYZBVYGRNZ-BFVRRIQPSA-N 336.472 4.713 0 1 EJAF CCCC[S@](=O)c1sc2nc(-c3cccs3)ccc2c1N 148058513 XGLOKAMWBLIULN-OAQYLSRUSA-N 336.507 4.515 0 1 EJAF CCOC(=O)C1=C(C)NC(c2ccc(C)cc2)=C[C@H]1c1cccs1 169322854 RNCVNIOVMAWDNH-INIZCTEOSA-N 339.460 4.622 0 1 EJAF COC(=O)C1=CC=C[C@H]2[C@@](C)(CCc3ccoc3)[C@H](C)CC[C@@]12C 238739594 HOKLGVKZDXBQKC-KYPFXXDHSA-N 328.452 4.940 0 1 EJAF CCC(C)(C)c1ccc(-c2nc3nc(C(F)(F)F)ncc3[nH]2)cc1 586882260 YKAFGODBDPJLDC-UHFFFAOYSA-N 334.345 4.726 0 1 EJAF O=C1CCC[C@@H](c2nc3cc(Cl)cc(Br)c3[nH]2)CC1 586885125 XUOGQRVOXXCSOF-MRVPVSSYSA-N 341.636 4.596 0 1 EJAF Cc1ccc(-c2nc(-c3nc4ccc5ncccc5c4[nH]3)cs2)o1 587017780 ZELRBBCSBWJFBY-UHFFFAOYSA-N 332.388 4.803 0 1 EJAF COc1ccc(-c2cc3c4c(cccc4n2)CC3)c(Br)c1 587208265 NNKGVHZCNGRALM-UHFFFAOYSA-N 340.220 4.772 0 1 EJAF CCSc1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587410002 PCNWFXMKVCCGIH-IBGZPJMESA-N 327.449 4.570 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCC)c(C)c1)CC2=O 587478530 JZIIKWZSVQANAH-HXUWFJFHSA-N 340.419 4.758 0 1 EJAF C[C@]1(c2cccc3cnccc23)CC(=O)c2ccc3c(c2O1)CCCC3 587516063 UIYVIPHXTQFANQ-HSZRJFAPSA-N 343.426 4.994 0 1 EJAF CCC[C@]1([C@@H](C)CC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600206 MYFQHZVPQNYEEY-FIKMYACPSA-N 340.419 4.939 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@@H]2C(C)(C)C)N1 587822488 KXZUAGZFBMJNEP-FNDUUJAJSA-N 340.280 4.774 0 1 EJAF Fc1ccc(-c2csc(Cc3nc4ccccc4[nH]3)n2)cc1F 587921979 FDQJOLNGSITQGD-UHFFFAOYSA-N 327.359 4.555 0 1 EJAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2c(Cl)cnc(Cl)c2[nH]1 587928875 CVGGEPHXTJMKIH-QGHHPUGFSA-N 348.233 4.719 0 1 EJAF CCC[C@H](c1nc2c(Cl)c(Br)cnc2[nH]1)C(C)C 587955055 JDUNYZVAYDNEDX-QMMMGPOBSA-N 330.657 4.914 0 1 EJAF CCc1ccc([C@@]2(CC)NCCc3c(OC)ccc(Cl)c32)cc1 963269493 JXGMDTBVOOSBLP-HXUWFJFHSA-N 329.871 4.710 0 1 EJAF CC(C)=CCC/C(C)=C\CCC(C)=CCNCCCN1CCOCC1 1911584708 LJZJVPBSOSBLOL-PULQFMBISA-N 348.575 4.718 0 1 EJAF C[C@H](O)CCCCCCCCCCCC[C@@H]1CC[C@@H](O)[C@@H](C)N1 2356497494 POUWXWGBWYDTMW-MTQWCTHYSA-N 327.553 4.550 0 1 EJAF Cc1ccccc1-c1ccc2ncnc(NCc3cccnc3)c2c1 4258434 WCJIQKGYHMAOHA-UHFFFAOYSA-N 326.403 4.612 0 1 EJAF COc1ccc(O)c(/C=N/c2ccc(OCc3ccccc3)cc2)c1 5273465 DXFSQBCLQPILQM-HYARGMPZSA-N 333.387 4.730 0 1 EJAF Fc1ccc(-c2[nH]c3cc(F)ccc3c2[C@@H]2CNCC[C@H]2F)cc1 13862750 HXEXYULSUCMWPN-HZPDHXFCSA-N 330.353 4.528 0 1 EJAF CSC1=C2CC[C@H]3[C@H](CC[C@]4(C)C(=O)CC[C@H]34)[C@@]2(C)CCC1=O 27651418 BZYIICZUVPPSEB-AWOWPZIFSA-N 332.509 4.778 0 1 EJAF Cc1ccc2c(NC3CC3)noc2c1-c1ccc2c(c1)NC(=O)C2(C)C 73158803 UJCYTKARKXZVKG-UHFFFAOYSA-N 347.418 4.607 0 1 EJAF COc1cccc(Cn2c(-c3cccc(OC)c3)nc3ccccc32)c1 96177628 LUUBMJOANXDSBK-UHFFFAOYSA-N 344.414 4.769 0 1 EJAF O=c1c2c(oc(O)c1[C@@H](c1ccccc1)C1CC1)CCCCCCC2 100805447 WMCUHWFIGJEXHZ-IBGZPJMESA-N 338.447 4.936 0 1 EJAF C[C@H](Oc1ccc2c(c1)CCc1c-2ccc2c1CCC2(C)C)C(=O)O 169344167 OFAVMWBISXXVOQ-ZDUSSCGKSA-N 336.431 4.528 0 1 EJAF COc1ccc([C@@H]2CC(c3c(O)cc(C)c(Cl)c3C)=NO2)cc1 299861992 MIPAYXAKONVMEC-INIZCTEOSA-N 331.799 4.537 0 1 EJAF Clc1ccc2c(c1)C[C@H](c1nc3ccc(Br)cc3[nH]1)O2 587079153 AGILISNZDCQHBZ-CQSZACIVSA-N 349.615 4.655 0 1 EJAF Cc1ccc2c3c(c4c(nc13)CN(C(C)C)CC4)-c1ccccc1C2=O 587096227 FVHDXFZGWBWRBZ-UHFFFAOYSA-N 342.442 4.521 0 1 EJAF Fc1cccc([C@@H]2C[C@H]2c2nc3ccc(F)c(Br)c3[nH]2)c1 587162733 YNSDNLVBYLMXLB-WDEREUQCSA-N 349.178 4.875 0 1 EJAF 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COc1cc2nc(-c3cccc(Nc4ccc(O)cc4)c3)[nH]c2cc1C 587242867 WIIOYTUZZSAEKV-UHFFFAOYSA-N 345.402 4.996 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(-c3ccc(O)cc3)c1)O2 587404177 OTBRUKLLAAACSE-NRFANRHFSA-N 345.398 4.656 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H](Cc3ccccc3)C1)O2 587406021 CSSXKHXXJLTBQJ-HTAPYJJXSA-N 335.447 4.714 0 1 EJAF COc1cc2c3c(c1)OC1(CCC4(CCCCC4)CC1)[C@@H](C2)C3=O 587447060 KRJCZXGAHUBAMJ-INIZCTEOSA-N 326.436 4.706 0 1 EJAF CC[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587811562 GRJYHRYVEQSIQK-XIKOKIGWSA-N 348.259 4.776 0 1 EJAF CCCCCC(=O)n1nc(-c2ccccc2C(F)(F)F)cc1OC 587862139 FRURPURNZLDRTR-UHFFFAOYSA-N 340.345 4.798 0 1 EJAF COc1ccccc1[C@H]1OC(=O)[C@@H]2C=C3C(C)(C)CCC[C@]3(C)[C@H]12 653802166 BITMQZSNWHVFHM-IZQPOCBFSA-N 326.436 4.682 0 1 EJAF Cc1ccc(-c2nnc(-c3sc(-c4cccnc4)nc3C)o2)cc1 653883045 GZYMFFRWWGHVTD-UHFFFAOYSA-N 334.404 4.539 0 1 EJAF CCN(Cc1ccccc1)Cc1ccc(NC(=O)c2ccccc2)cc1 1857762707 ZXNVYPMWMISWNF-UHFFFAOYSA-N 344.458 4.961 0 1 EJAF COC(=O)[C@]12C=C[C@@H]1[C@@H]1C(=CC[C@H](C)[C@]1(C)CCc1ccoc1)C2 2356374670 BMUFATOYHCANSA-PFUDIIGSSA-N 326.436 4.550 0 1 EJAF Cc1noc(C)c1-c1nc(NCc2ccccc2)c2ccccc2n1 4264742 MYDQEPXTTMQSHN-UHFFFAOYSA-N 330.391 4.514 0 1 EJAF O=c1cc(-c2cccc(Cl)c2)oc(O)c1SCc1ccccc1 6580401 YORJVJGEHDBEKQ-UHFFFAOYSA-N 344.819 4.958 0 1 EJAF O=c1[nH]c2ccccc2cc1-c1csc(-c2cccc(Cl)c2)n1 14974763 JDVSCCPZTVOURL-UHFFFAOYSA-N 338.819 4.972 0 1 EJAF O=C(O)C[C@@H]1CCC[C@H](CC[C@@H](O)CCCCc2ccccc2)C1 27563057 WNLHQPSVZAQCRH-AQNXPRMDSA-N 332.484 4.822 0 1 EJAF CC[C@@](C)(c1ccc(O)cc1)[C@H](CCCC(=O)O)c1ccc(O)cc1 29335860 LIHKAARSQOVGPA-CTNGQTDRSA-N 342.435 4.804 0 1 EJAF C/C(=N/O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 36323359 PUAYLIXQYVQBPE-MMQQQXFGSA-N 329.484 4.697 0 1 EJAF Clc1ccc(CCN[C@H]2CCCC[C@H]2N2CCCC2)cc1Cl 38349231 NREHOBGKKWFKES-ZWKOTPCHSA-N 341.326 4.533 0 1 EJAF Cc1cc(NC2CCCCC2)nc(NCc2ccc3c(ccn3C)c2)n1 45393698 WTCAILNNWPLXEC-UHFFFAOYSA-N 349.482 4.633 0 1 EJAF Cc1cccc(-c2nc(Cn3cc(-c4ccccc4)c(C)n3)co2)c1 72184108 PIRUPIDEDLZGBV-UHFFFAOYSA-N 329.403 4.870 0 1 EJAF c1ccc(CN2[C@@H]3CC[C@@H]2CC(Nc2cccc4cnccc24)C3)cc1 169694066 ZDUOPDTYYHIXSY-NHCUHLMSSA-N 343.474 4.842 0 1 EJAF CCCCC1CCC(c2nc3cc(OC)c(C(=O)OC)cc3[nH]2)CC1 586890920 PUFIDNFIJXKASP-UHFFFAOYSA-N 344.455 4.822 0 1 EJAF Brc1ccc2nc(CCc3cc4ccccc4o3)[nH]c2c1 586904602 YXXATFIQHKXBNR-UHFFFAOYSA-N 341.208 4.857 0 1 EJAF C[C@H](SCc1ccccc1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586962405 DWPLVBYJECIXPS-JTQLQIEISA-N 348.374 4.879 0 1 EJAF Cc1ccc2c3c(c4c(nc13)-c1cc(N)ccc1C4)-c1ccccc1C2=O 586994902 BLOFUPGRRPMQEA-UHFFFAOYSA-N 348.405 4.908 0 1 EJAF Fc1cc2[nH]c(-c3ncoc3CCC(F)(F)F)nc2cc1Cl 587092562 RMLPJZRSYYZKRW-UHFFFAOYSA-N 333.672 4.505 0 1 EJAF Cc1cc2nc([C@@H](NC(=O)OC(C)(C)C)C3CCCC3)[nH]c2cc1C 587223448 BQHVPHHIPCMBIA-KRWDZBQOSA-N 343.471 4.936 0 1 EJAF O=C(Nc1ccccc1)c1ccc(-c2nc3cc(F)ccc3[nH]2)cc1 587243140 BMAJKDXJYSXBNS-UHFFFAOYSA-N 331.350 4.621 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](C)c1ccc(Cl)cc1)O2 587379404 UOYBGJQUUQPFHZ-BLVKFPJESA-N 329.827 4.758 0 1 EJAF COc1cc2c3c(c1)O[C@]1(CCCC[C@H]1C1=CCCCC1)[C@@H](C2)C3=O 587446999 JQXUCAWRAFKPAI-SPEDKVCISA-N 338.447 4.872 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1cccc(-c4ccsc4)c1)[C@@H](C2)C3=O 587451802 KURVAAHKCNIFMH-UWJYYQICSA-N 348.423 4.912 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1cc(Cl)sc1Cl)[C@@H](C2)C3=O 587454183 WUHNLYJZXZOGKR-RTHLEPHNSA-N 341.215 4.552 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CCc3cc(Cl)ccc31)CC2=O 587463735 XYUMGYJJUNUCBK-FQEVSTJZSA-N 342.822 4.805 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](Cc1ccccc1)(C1CC1)CC2=O 587488216 IMIBUHNJUTWWOF-JOCHJYFZSA-N 336.431 4.701 0 1 EJAF O=C1C[C@@H](c2ccccc2N2CCCC2)Oc2c1ccc1c2CCCC1 587515527 STUZWMGUQNPHGN-QFIPXVFZSA-N 347.458 4.872 0 1 EJAF C[C@@]1(c2cnc3ccoc3c2)CC(=O)c2ccc3c(c2O1)CCCC3 587527325 SQOWJHPGHGADTJ-NRFANRHFSA-N 333.387 4.587 0 1 EJAF CC[C@H](C)C[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600718 PKRUWVXIUBDGDV-ROOHIHILSA-N 326.392 4.549 0 1 EJAF Cc1ccc(-c2[nH]c3ccc(F)c(Cl)c3c2Cn2cncn2)cc1 587632110 PBYWQWKDKMBWSE-UHFFFAOYSA-N 340.789 4.576 0 1 EJAF CC[C@H](C)c1ccc2[nH]c(C(F)F)c(C(=O)c3cn(C)nc3C)c2c1 587642406 NHRAXAUPQINSJE-JTQLQIEISA-N 345.393 4.892 0 1 EJAF CC(C)C1(C(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587811758 HBQNSIXYTPBWDL-LLVKDONJSA-N 328.269 4.630 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC(C)(C)C2)N1 587818727 FLILWOIQUJFGSW-MGPLVRAMSA-N 326.253 4.528 0 1 EJAF Cc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1 587820795 RDQHGOMOYQVCMS-XIKOKIGWSA-N 348.259 4.829 0 1 EJAF Cc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587821985 ZBMCCMDRZIZDBR-DIFFPNOSSA-N 334.232 4.520 0 1 EJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2cc(Cl)cc(C)c2[nH]1 587932166 UYRMOPSXSHGDNR-LIRRHRJNSA-N 326.827 4.979 0 1 EJAF Cc1cc(C)c([C@]2(C)c3ccsc3CCN2Cc2ccco2)o1 962712735 ODUVHPNSASOJLC-IBGZPJMESA-N 327.449 4.873 0 1 EJAF CC(C)CC[C@H]1NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962957278 NAOVYWDSGYSBAN-MRXNPFEDSA-N 341.417 4.834 0 1 EJAF COC(=O)CCCCOc1ccc(-c2cc(=S)ss2)cc1 1857568748 VJBGPTPFTAMQFX-UHFFFAOYSA-N 340.491 4.928 0 1 EJAF CC(C)(C)c1ccc(CN(Cc2cccs2)n2ccnc2)cc1 5881958 BVIIVTMCMYAPGM-UHFFFAOYSA-N 325.481 4.581 0 1 EJAF CC[C@H](c1ccccc1)c1cc(=O)[nH]c(SC2CCCCC2)n1 13474585 FGMXMULQDHJUFC-MRXNPFEDSA-N 328.481 4.737 0 1 EJAF Fc1ccc(-c2c(-c3cccc(C(F)(F)F)n3)nn3c2CCC3)cc1 27182631 JFQHZKYTJUOQDK-UHFFFAOYSA-N 347.315 4.716 0 1 EJAF CC[C@H](c1ccc(O)c(CCCO)c1)[C@@H](CC)c1ccc(O)cc1 27522179 FCXSBYMQTNCZSJ-VQTJNVASSA-N 328.452 4.710 0 1 EJAF c1ccc([C@@H]2N3CCCC[C@H]3[C@@H]3c4[nH]c5ccccc5c4CCN32)cc1 31829940 IVCBTXQYHREPNE-MDNUFGMLSA-N 343.474 4.634 0 1 EJAF O[C@@]1(C(F)(F)F)CCCCc2c1[nH]c1c(Cl)cc(Cl)cc21 64560451 UYVPMSMQBOHCIJ-ZDUSSCGKSA-N 338.156 4.951 0 1 EJAF COc1ccc(-c2nnc([C@@H]3[C@@H](C=C(Cl)Cl)C3(C)C)o2)cc1 103274419 JFKOHBSBKRLWOK-YPMHNXCESA-N 339.222 4.804 0 1 EJAF CC1(C)Cc2c(-c3ccc(C(F)(F)F)c(F)c3)cncc2[C@@H]1O 205708171 NSJPFIVMVWXUKY-HNNXBMFYSA-N 325.305 4.522 0 1 EJAF Cc1ccc2nc(-c3cnc(C)c(Br)c3C)[nH]c2c1C 586979846 WTVLMRVJCGLEJS-UHFFFAOYSA-N 330.229 4.621 0 1 EJAF C[C@@H](c1nc2ccc(Oc3ccccc3)cc2[nH]1)n1cc(Cl)cn1 587082597 SUTSOOAXZIXJED-LBPRGKRZSA-N 338.798 4.814 0 1 EJAF Fc1ccc(-c2ccccc2-c2nc3c(Cl)ncnc3[nH]2)cc1F 587145921 UYBIBLPNTWWYEI-UHFFFAOYSA-N 342.736 4.619 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccccc1-n1cccc1)CC2=O 587470933 NGCOUQGALRSGCM-NRFANRHFSA-N 347.414 4.842 0 1 EJAF C[C@@]1(c2cc3ccccn3c2)CC(=O)c2ccc3c(c2O1)CCCC3 587519199 WQIKBGAKTMIJNV-QFIPXVFZSA-N 331.415 4.699 0 1 EJAF CC[C@]1(c2ccc(OC)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587523367 IHWZKHLZKRZQKC-JOCHJYFZSA-N 336.431 4.845 0 1 EJAF CCC[C@]1(C2CC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587816144 UTFQAFGISGRCTA-MGPLVRAMSA-N 326.253 4.528 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CCCCCC2)N1 587820381 ZZWBUSKCBFOBDD-YVEFUNNKSA-N 338.264 4.838 0 1 EJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H]1C[C@H]1C 587858911 PEGPSOQAGPROEU-MWLCHTKSSA-N 339.222 4.552 0 1 EJAF COc1ccc2c(c1)C[C@H](c1nc3cc(Cl)nc(Cl)c3[nH]1)CC2 587937770 NMZCKJCVSSPDDB-SNVBAGLBSA-N 348.233 4.546 0 1 EJAF COc1ccc2c(c1)-c1[nH]c(C)c(-c3nnc(-c4ccccc4)o3)c1C2 1772635260 AXLBSVHYAIEGRZ-UHFFFAOYSA-N 343.386 4.620 0 1 EJAF Cc1[nH]nc2ccc(C(=O)N3CCC[C@H]3c3ccc(Cl)cc3)cc12 1772645324 QJIOPOJQZXHHEW-SFHVURJKSA-N 339.826 4.502 0 1 EJAF COC(=O)/C1=C\CC/C(C)=C/[C@@H]2OC(=O)C(C)=C2CC/C(C)=C/CC1 13384733 PZKDCLXDYUUGHO-ATWZQPCESA-N 344.451 4.575 0 1 EJAF N=C(N)c1ccc2nc(-c3ccc(Oc4ccccc4)cc3)oc2c1 29321581 GRBQLJIHYLOLOD-UHFFFAOYSA-N 329.359 4.571 0 1 EJAF CCN(CC)CCOc1ccc(C(=O)c2cccc3ccccc23)cc1 40763418 WCUNBYIHNFECJW-UHFFFAOYSA-N 347.458 4.791 0 1 EJAF CCn1c(C)c([C@@H](c2ccc(F)cc2)n2ccnc2)c2ccccc21 49089115 CSIHBMQNFZCIBA-OAQYLSRUSA-N 333.410 4.943 0 1 EJAF Cc1c(-c2ccc(CO)cc2)ccc2oc(=O)cc(-c3ccccc3)c12 96940141 OUXWXLPBZGEVDW-UHFFFAOYSA-N 342.394 4.928 0 1 EJAF CCCCOc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)cc1 103279397 XWBAIEJNFKLPBH-QGZVFWFLSA-N 331.362 4.662 0 1 EJAF O=C(O)c1cccc2nc(-c3ccc(-c4ccccc4)cc3F)[nH]c12 113982299 AWUMAJRSVHKXFH-UHFFFAOYSA-N 332.334 4.734 0 1 EJAF Cc1ccc2ccccc2c1-c1nc2c(Br)ccnc2[nH]1 586884799 YVPQDCNMOBKJCQ-UHFFFAOYSA-N 338.208 4.849 0 1 EJAF CCOCc1ccc(-c2nc3c(OCc4ccccc4)cccc3[nH]2)o1 586902926 ICJAZMRGGWALIY-UHFFFAOYSA-N 348.402 4.938 0 1 EJAF COc1ccc(C=O)c2cc(-c3nc4cc(F)c(Cl)cc4[nH]3)oc12 586903393 JTIYSZNXUZPAKZ-UHFFFAOYSA-N 344.729 4.590 0 1 EJAF CCc1ccc(-c2nc(-c3nc4c(C)nc(C)cc4[nH]3)cs2)cc1 587016217 RYDPYGDJRPIKOW-UHFFFAOYSA-N 334.448 4.928 0 1 EJAF CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cc(F)cc(F)c3[nH]2)c1 587051172 PDQAJVMLEIMYHZ-UHFFFAOYSA-N 349.768 4.756 0 1 EJAF CCc1cc(OCc2nc3cnc4ccccc4c3[nH]2)ccc1Cl 587052695 IMBQBYVIPCYENR-UHFFFAOYSA-N 337.810 4.906 0 1 EJAF CCCCC[C@@H]1c2nc3cccc4c3c(c2C[C@@H]1CC(=O)OC)CC4 587213538 JANFWTMGHXVGEN-CVEARBPZSA-N 337.463 4.733 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(Cc1cccc(Cl)c1)CC2=O 587461550 KREAXQFHUWJTRA-HXUWFJFHSA-N 344.838 4.965 0 1 EJAF CC(C)(C)CC[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603074 ZSAVDHZWWQBENM-DYESRHJHSA-N 340.419 4.939 0 1 EJAF Cc1ccccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587818594 IYDZCZSUVDTGMD-APPDUMDISA-N 334.232 4.520 0 1 EJAF Cc1ccc(C)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587820452 PKDCKNILVPXXHL-XIKOKIGWSA-N 348.259 4.829 0 1 EJAF Cc1c(F)ccc2c1[C@@H](c1ccc(C(F)(F)F)cc1F)NCC2 962369802 BFWCBZCTIBVERE-MRXNPFEDSA-N 327.296 4.527 0 1 EJAF CC(=O)NC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3C(=O)C[C@H]21 1772603160 BABSQMCOJATJDI-FDFHNCONSA-N 341.495 4.597 0 1 EJAF O=c1c(-c2ccccc2)c[nH]c2c(-c3cccc4ccccc34)cnn12 1772619598 SQGILSAJHKNJPA-UHFFFAOYSA-N 337.382 4.510 0 1 EJAF O=C1CN(C2CCCC2)[C@H](c2ccccc2)c2cc(Cl)ccc2N1 1911574870 DQYWSHRJXAJEOR-HXUWFJFHSA-N 340.854 4.626 0 1 EJAF Cc1ccc2c(c1O)[C@]1(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@H]1C2 2356729693 BOKAOWALBQCATC-IYTCPKSSSA-N 328.496 4.728 0 1 EJAF c1coc(C2(c3ccco3)C[C@H]3c4ccccc4[C@@H]2c2cccc[n+]23)c1 26648958 NBYOYACKEDPLKW-SIKLNZKXSA-N 340.402 4.585 0 1 EJAF CC(=O)O[C@H]1C[C@@]23CC[C@@H]4c5ccoc5CC[C@@]4(C)[C@@H]2CC[C@@H]1C3 29207268 OOSNQRWJSKYKEL-QLVGCLBRSA-N 328.452 4.848 0 1 EJAF CCCCC[C@H](O)/C=C/[C@H]1[C@@H]2C[C@@H](N=N2)[C@@H]1C/C=C\CCCC(=O)O 29245467 XBVVXCYNLAIXKD-WTKFZEAQSA-N 348.487 4.524 0 1 EJAF S=C1Nc2ccc(Cl)cc2CN1CCc1ccc(Cl)cc1 45373873 JWGSLQCQYAKHOT-UHFFFAOYSA-N 337.275 4.749 0 1 EJAF CCCCc1cnc(Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1 49021120 XAJCVALHIXBJPE-UHFFFAOYSA-N 334.419 4.708 0 1 EJAF CC(C)Sc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)cc1 98083265 JVHHNIVYKYQAAB-INIZCTEOSA-N 333.403 4.983 0 1 EJAF Cc1ccc(Nc2ccc(-c3ccc(F)cc3F)nc2)c(C(=O)O)c1 113898637 NMSDYGQMFLCZMV-UHFFFAOYSA-N 340.329 4.777 0 1 EJAF CC1=C2CC/C(C(=O)O)=C/CC[C@]3(C)O[C@H]3CC/C(C)=C/[C@]2(C)OC1 169341914 HUOMKQZAMCFINY-VAZMTDJZSA-N 346.467 4.561 0 1 EJAF CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)C)CC[C@@H]2[C@]23C[C@@H]2[C@](C)(O)CC[C@]13C 257464884 KLONPCIQOJGNBV-PHNATIPLSA-N 348.527 4.568 0 1 EJAF Clc1ccc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c2c1 587003891 OYDHLOGEKHPHFV-UHFFFAOYSA-N 347.603 4.522 0 1 EJAF COc1cc2[nH]c(-c3ccc(-c4nccs4)cc3)nc2cc1F 587022998 BQGHJIVQHCSKTA-UHFFFAOYSA-N 325.368 4.501 0 1 EJAF Cc1ccc2c3c(cc(Cc4cccnc4)nc13)-c1ccccc1C2=O 587096964 MPVMBJAHRRQUSE-UHFFFAOYSA-N 336.394 4.740 0 1 EJAF O=C(Nc1ccccc1)c1ccc(-c2nc3cc(F)c(F)cc3[nH]2)cc1 587243592 HAQQHTBFWDMZBO-UHFFFAOYSA-N 349.340 4.760 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(F)c(OCC)c1)CC2=O 587467076 PXMJXRQVRHXUGA-GOSISDBHSA-N 344.382 4.589 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc3ccccc3cn1)CC2=O 587488276 INRNRQNOTXKDEX-JOCHJYFZSA-N 347.414 4.774 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1nc(C(C)C)cs1)CC2=O 587495848 VBCBUEZSEUDBDN-MRXNPFEDSA-N 331.437 4.631 0 1 EJAF Fc1cccc2c1[C@H](c1ccccc1N1CCCC1)N1CCC[C@H]1C2 963100730 CMGGWFPRYRVUHH-JTSKRJEESA-N 336.454 4.536 0 1 EJAF CC(=CCC[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CCC(=O)O 2356284879 UZOSSXSASNQFOI-NRFANRHFSA-N 346.467 4.992 0 1 EJAF CC[C@H]1CN2CC[C@H]1C[C@H]2COC(=O)Nc1ccc(C(C)(C)C)cc1 2356376327 QSUFNGZTOSFOJE-BXWFABGCSA-N 344.499 4.653 0 1 EJAF Cc1ccc(-c2csc([C@](C)(O)c3cccc(F)c3)n2)cc1C 61926391 IEMYDZAIROAKGQ-LJQANCHMSA-N 327.424 4.822 0 3 EJAF Cc1c(-c2ccccc2)cnn1C1CCN(Cc2ccccc2)CC1 6683 IBMJCDACSWDYQN-UHFFFAOYSA-N 331.463 4.696 0 1 EJAF O=C(NC1CCCCC1)c1cc2cc3ccc(Cl)cc3nc2o1 429159 CKYFNPKGYIEQCC-UHFFFAOYSA-N 328.799 4.697 0 1 EJAF CN(C)[C@H](Cc1ccccc1)c1ncc(-c2c[nH]c3ccccc23)o1 13311517 GAAGMSPHTNSDSL-LJQANCHMSA-N 331.419 4.668 0 1 EJAF biogenic S=C(NCCc1c[nH]c2ccccc12)SCc1ccccc1 13679677 WHLCMCCDKKEPEY-UHFFFAOYSA-N 326.490 4.518 0 1 EJAF CN1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(OCc2ccccc2)cc13 34826854 IFDCSWVGBHHTOK-XWGVYQGASA-N 347.502 4.954 0 1 EJAF CCCCc1ccc(-c2cc(NCCc3ccccn3)ncn2)cc1 82161583 LMPJUOHVXQYWOZ-UHFFFAOYSA-N 332.451 4.536 0 1 EJAF Clc1ccc2c(c1)[C@H](c1ccccc1Cl)NCc1cncnc1-2 95613414 DQNMSAQIDFHJEZ-SFHVURJKSA-N 342.229 4.643 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1[C@@H](O)CC(C)=C[C@@H]21 95618759 DJCKLUPKZRLTPE-RIFZZMRRSA-N 330.468 4.707 0 1 EJAF world OCc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1 116275854 IHUPABWARJLUMA-UHFFFAOYSA-N 334.806 4.814 0 1 EJAF Cc1ncsc1-c1c[nH]cc1-c1nc2ccc(OC(C)C)cc2[nH]1 587028762 VNQLULIEYVEKJL-UHFFFAOYSA-N 338.436 4.777 0 1 EJAF Clc1ccc2c(c1)C[C@H](c1nc3cc(Cl)nc(Cl)c3[nH]1)O2 587079324 CHJNDCOVUPZIPF-SNVBAGLBSA-N 340.597 4.594 0 1 EJAF Nc1cccc(O)c1-c1nc2ccc(Sc3ccccc3)cc2[nH]1 587251003 WENLZTGYQHQQAF-UHFFFAOYSA-N 333.416 4.669 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(C[C@H]1C[C@H]3CC[C@H]1C3)CC2=O 587478021 ANJXNYVOIOZEFD-FQSKDFRHSA-N 328.452 4.895 0 1 EJAF CCC1=C[C@@]2(CCC1)N[C@H](C)Cc1cc(Br)c(F)cc12 587817038 HLQNCHZSYSXCIV-PIGZYNQJSA-N 338.264 4.838 0 1 EJAF C/C(=C\c1nc2c(F)cnc(Br)c2[nH]1)C1CCCCC1 587967591 LLKDLVSPXHOWJN-VQHVLOKHSA-N 338.224 4.843 0 1 EJAF Cc1cc2c(cc1F)[C@@](c1cccc(Cl)c1F)(C1CC1)NCC2 962374525 LACQLAXPKCWIKG-IBGZPJMESA-N 333.809 4.726 0 1 EJAF CC[C@H](C)[C@]1(C)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962639302 PYRSOEFSSIYDHL-AVCGJXAMSA-N 334.507 4.695 0 1 EJAF O=C(O)c1ccc(Sc2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 1772643307 MXUJVPBYVUFACY-UHFFFAOYSA-N 339.203 4.719 0 1 EJAF CCc1ccccc1COc1cccc2o[nH]c(=Nc3cccnc3)c12 1857758590 MCLQWVHXUKWDAG-UHFFFAOYSA-N 345.402 4.530 0 1 EJAF CN[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C(C)=O)CC[C@H]32)C1 2356456736 OWRKWFAIPXJPJE-XZNYGTFNSA-N 329.528 4.742 0 1 EJAF CSc1ccc(CN2CC[C@](C)(Oc3cccc(F)c3)C2)cc1 61903005 HIHIOBOQUKTSIH-IBGZPJMESA-N 331.456 4.591 0 3 EJAF CC(C)c1ccc2c(c1)CC[C@](Cc1ccc(Cl)cc1)(C(=O)O)O2 13604941 PBYAZRIAJAWOAQ-FQEVSTJZSA-N 344.838 4.855 0 1 EJAF Clc1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1 13684421 PVKJNTCPPZSQAF-UHFFFAOYSA-N 332.794 4.854 0 1 EJAF CC(C)=CCC[C@@H](C)Cc1scnc1C(=O)Nc1nccs1 28117438 HXXGGECLJBMMNB-GFCCVEGCSA-N 335.498 4.777 0 1 EJAF COc1ccc(CCc2ccc(Nc3ccccc3C(=O)O)cc2)cc1 40896032 RLQUBHLJGDRZEH-UHFFFAOYSA-N 347.414 4.922 0 1 EJAF Cc1ccsc1-c1ccc(C(=O)Nc2c(C)cc(CO)cc2C)o1 71331551 WZURXOGFFAAWHL-UHFFFAOYSA-N 341.432 4.678 0 1 EJAF C[C@H]1CCCN(Cc2coc(-c3ccc(Cl)cc3Cl)n2)C1 72101381 VXRZXKFNHLHAPB-NSHDSACASA-N 325.239 4.880 0 1 EJAF C[C@H]1[C@@H]2Cc3ccc(O)c(Cl)c3[C@]1(C)CCN2Cc1ccccc1 100719999 JSDXTXZRFYDVPE-XXHMAFKTSA-N 341.882 4.770 0 1 EJAF CN1[C@H]2CC[C@@H]1C[C@H](O[C@H](c1ccccc1)c1cccc(F)c1)C2 100834371 MENSMDAKMYEQCK-IVAOSVALSA-N 325.427 4.557 0 1 EJAF CCCCC/C=C/CCCCCCCC(=O)C[C@@H](O)COC(C)=O 115371813 JTKQJCKMDVTZDT-AQKVLALTSA-N 340.504 4.737 0 1 EJAF in-vitro Oc1cccc(CCc2nc3cccc(OCc4ccccc4)c3[nH]2)c1 586896237 MOLLRDXSXQQQGT-UHFFFAOYSA-N 344.414 4.633 0 1 EJAF Clc1nc(-c2nc3c(Cl)nccc3[nH]2)ccc1-c1ccccc1 587083702 GWYNDCFQGLPVQB-UHFFFAOYSA-N 341.201 4.994 0 1 EJAF CO[C@@H]1CCCc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587099421 HYHGVSDHQVAYBY-QGZVFWFLSA-N 329.399 4.778 0 1 EJAF O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2ccc(Cl)cc2[nH]1 587107981 FVTPGXRQMVYPDV-UHFFFAOYSA-N 340.688 4.600 0 1 EJAF CCc1ccc(CC(C)(C)[C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587405385 LAMQTCUQANHJNU-HXUWFJFHSA-N 337.463 4.742 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(-n3cccc3)cc1)CC2=O 587470576 LLSHSPHYXIYDDL-OAQYLSRUSA-N 347.414 4.842 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(CSC)o1)CC2=O 587493950 UVDQHPPCJWBXMO-KRWDZBQOSA-N 332.421 4.507 0 1 EJAF CC(=O)Nc1ccc(-c2nc(-c3ccc(F)c(F)c3)cs2)cc1 587921975 FAGWLXDJNYSOJQ-UHFFFAOYSA-N 330.359 4.714 0 1 EJAF O=C(O)c1ccc2nc([C@H](Cc3ccccc3)c3ccccc3)[nH]c2c1 587954771 AJVUQIPJRSJIRL-GOSISDBHSA-N 342.398 4.636 0 1 EJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3ccc(Br)c(O)c3[nH]2)C1 587969368 NVPCGANXRUWSPN-NXEZZACHSA-N 337.261 4.961 0 1 EJAF Cc1csc(NC(=O)c2ccc(CNc3ccccc3C)cc2)n1 1857655035 DHPPBCAZAYICNH-UHFFFAOYSA-N 337.448 4.624 0 1 EJAF COc1ccc(-c2ncccc2-c2nc3ccccc3o2)cc1OC 1911576707 DCSVKGCJQOXBEE-UHFFFAOYSA-N 332.359 4.574 0 1 EJAF COc1cccc2sc(Nc3nc(-c4ccccn4)cs3)nc12 4057021 WSJSWLQVPVZOKR-UHFFFAOYSA-N 340.433 4.567 0 3 EJAF Clc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1 36380621 GFBAXKPFFJYGHZ-UHFFFAOYSA-N 346.821 4.957 0 3 EJAF O[C@H](c1ccc(F)cc1)c1nc(-c2ccc(F)c(Cl)c2)cs1 61895891 YJRAJJORTXTQHZ-OAHLLOKOSA-N 337.778 4.823 0 3 EJAF O=C(O)CCCCc1cccc(OCc2ccc3ccccc3n2)c1 1549565 BLPJXICTCWDLRS-UHFFFAOYSA-N 335.403 4.611 0 1 EJAF Sc1nc(-c2ccccc2Cl)nn1Cc1cccc(Cl)c1 3817164 BVVNOWWRISDJKJ-UHFFFAOYSA-N 336.247 4.589 0 1 EJAF O=C(O)C1(c2ccc(-c3ccc(C4CCOCC4)cc3)c(F)c2)CC1 13672558 KSEFZMXVRTYGAP-UHFFFAOYSA-N 340.394 4.503 0 1 EJAF CN(C)CCSc1nc2ccccc2cc1-c1ccc(F)cc1 26378168 RBWDAFWJSCEAQV-UHFFFAOYSA-N 326.440 4.695 0 1 EJAF O=C1Nc2c(Cl)cc(-c3cccnc3)cc2C2(CCCCC2)N1 28372100 XAWHAEXSGWDZIC-UHFFFAOYSA-N 327.815 4.697 0 1 EJAF Cc1ccc(CCCCN2CCC([C@@H](O)c3ccccc3)CC2)cc1 45288095 RGGWURWNJUDTIH-QHCPKHFHSA-N 337.507 4.763 0 1 EJAF in-vitro CC[C@]1(C(=O)N[C@@H](C)c2ccc(Cl)s2)[C@H](C)C1(Cl)Cl 103295290 FGFAVOCPUNMYNU-YVZVNANGSA-N 340.703 4.799 0 1 EJAF COC(=O)C[C@H](C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@H](O)C[C@H]12 144502766 OTWNESLTEBIZNM-HSXGCCRNSA-N 336.516 4.735 0 1 EJAF O=C1C[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1Cc1ccccc1 248074635 ZHMWAECVOGMYGO-ZDXQCDESSA-N 341.454 4.890 0 1 EJAF O=C(N[C@H]1CC[C@H](CNc2ccccc2)CC1)c1cccc(Cl)c1 261079563 BMHDAOMNPMWTER-RHDGDCLCSA-N 342.870 4.741 0 1 EJAF COc1ccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)cc1F 299828649 OHIGVAWQEDVKEJ-UHFFFAOYSA-N 333.366 4.627 0 1 EJAF CC[C@@H]1OCCC[C@H]1c1nc2cc(Br)c(C)c(C)c2[nH]1 586914804 YDIQMXGLJSUKSE-RISCZKNCSA-N 337.261 4.615 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@@H](C1CC1)CC3 586991495 NLOWILNBCIYILY-GFCCVEGCSA-N 327.383 4.592 0 1 EJAF FC(F)(F)C(F)(F)c1cc2[nH]c(-c3ccc(Cl)cc3)nc2cn1 587069391 JNUBBEYQAPVMJH-UHFFFAOYSA-N 347.674 4.932 0 1 EJAF COc1ccc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2c1 587075835 KNIIVBLDJFLKQS-SFHVURJKSA-N 341.842 4.562 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(CCCC[C@@H]1C1CCCCC1)[C@@H](C2)C3=O 587447784 VGKZBPOFLYKLRF-KGVIQGDOSA-N 340.463 4.952 0 1 EJAF CCc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587602291 JCRDHCLUBPLXPZ-KNQAVFIVSA-N 346.382 4.658 0 1 EJAF CC[C@H](C)c1ccc2[nH]c(C)c(CN3C(=O)c4ccccc4C3=O)c2c1 587641507 GTNMFWVUWNKDAN-ZDUSSCGKSA-N 346.430 4.786 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(Cl)CCC2)N1 587706202 PDHBGTCJMRPDBQ-VFZGTOFNSA-N 344.655 4.624 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCCC2(C)C)N1 587822705 MCLKTZLENHHGMU-DIFFPNOSSA-N 340.280 4.918 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2cc(Cl)nc(Cl)c2[nH]1 587930672 OXGLEUULHLLNBT-DYZYQPBXSA-N 348.233 4.719 0 1 EJAF CCc1ccc(C(=O)CCc2nc3ccc4c(c3[nH]2)CCCC4)cc1 587956431 BPZSMNVIQKRVGF-UHFFFAOYSA-N 332.447 4.820 0 1 EJAF CCCCCOc1cc2nc(CC3CC3)[nH]c2cc1Br 587960253 WXGMRNHNIPHZLB-UHFFFAOYSA-N 337.261 4.847 0 1 EJAF COc1ccc(Cl)c2c1CCN[C@H]2c1c(C)[nH]c2cc(C)ccc12 963270600 PZIUSCQAFTVWPS-FQEVSTJZSA-N 340.854 4.682 0 1 EJAF COc1cccc(NCc2ccc(CNc3cccc(OC)c3)o2)c1 1857593955 QUZMUBAIIVPACE-UHFFFAOYSA-N 338.407 4.521 0 1 EJAF O=c1oc2ccccc2c(Nc2ccccc2)c1CN1CCCCC1 236915 PLUICKROMWDFHM-UHFFFAOYSA-N 334.419 4.523 0 3 EJAF O[C@@H](c1cccc(Cl)c1)c1nc(-c2cccc3ccccc23)c[nH]1 61907562 VRFARZSNRSACAB-IBGZPJMESA-N 334.806 4.965 0 3 EJAF CN(C)c1ccc(-c2nc(Nc3ccncc3)c3ccccc3n2)cc1 4258500 NPKYMJRCEPLCHZ-UHFFFAOYSA-N 341.418 4.501 0 1 EJAF COc1ccc2c(c1)[C@@]13CC[C@H](C)[C@H](C)[C@H]1[C@@H](C2)N(CC1CC1)CC3 26670415 LYLOSLVGPAKACS-OTGDXRKGSA-N 339.523 4.656 0 1 EJAF Cc1ccc2c(c1)[C@H]1[C@H](OCC(C)C)c3ccccc3[C@@H]1N(C)C2=O 28955674 MSRUBKKSENKSRH-QHAWAJNXSA-N 335.447 4.633 0 1 EJAF CC(C)Cc1cn(Cc2nc(C(=O)O)cs2)c2cc(Cl)ccc12 29044709 PWXITUFIBCTEQG-UHFFFAOYSA-N 348.855 4.696 0 1 EJAF Cn1c2c(c3cc(O)ccc31)CSc1cc(Br)ccc1-2 34801482 NFVPCRCFULFKFF-UHFFFAOYSA-N 346.249 4.919 0 1 EJAF COc1cc2c(c(OC)c1)[C@@H](Cc1ccc3ccccc3c1)N(C)CC2 40568088 YSABVHRAOGSZMC-OAQYLSRUSA-N 347.458 4.629 0 1 EJAF COc1cccc(CNCc2coc(-c3cccc4ccccc34)n2)c1 72184690 YJDSVKFNDFYAIE-UHFFFAOYSA-N 344.414 4.793 0 1 EJAF CCC(CC)(C(=O)O[C@@H]1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C)c1ccncc1 100045777 MLHLEBGVBKWUDV-LEUOFYLZSA-N 329.484 4.753 0 1 EJAF c1cc(C2CC2)ccc1CN1CCC[C@@H](Nc2ccc3[nH]ncc3c2)C1 114335997 QUJOREAGMCLAOO-OAQYLSRUSA-N 346.478 4.517 0 1 EJAF CN(C)c1ccc([C@@H](C[C@@H](N=O)c2ccncc2)c2ccccn2)cc1 169730232 WROCYBWIVUGGHR-TZIWHRDSSA-N 346.434 4.572 0 1 EJAF Cc1noc(C)c1-c1ccc2c(c1)[C@H](c1ccccc1)N(C)C(=O)N2 218671224 BNBIFSSTJDGSSB-IBGZPJMESA-N 333.391 4.525 0 1 EJAF C/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1 299865539 UFUKKOVHONBWKK-HAVVHWLPSA-N 345.442 4.709 0 1 EJAF Fc1ccc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c2c1F 587021573 LRRHLNDSKJBNHQ-UHFFFAOYSA-N 327.359 4.555 0 1 EJAF Clc1ccc2nc(-c3ccccc3OCc3cscn3)[nH]c2c1 587029635 RWVIPLNAEJNKTL-UHFFFAOYSA-N 341.823 4.919 0 1 EJAF FC(F)(F)c1cncc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1 587115621 SBLNFENLPHVFET-UHFFFAOYSA-N 332.112 4.951 0 1 EJAF COc1cc(F)ccc1-c1cccc(Cc2nc3ccc(C)nc3[nH]2)c1 587159190 LYEYEVBNLWMHLJ-UHFFFAOYSA-N 347.393 4.672 0 1 EJAF Nc1cc(-c2cc3c4c(cccc4n2)CC3)ccc1N1CCCCC1 587213557 XJLIBDAAOWURSO-UHFFFAOYSA-N 329.447 4.573 0 1 EJAF Cc1cnc(Cl)c2[nH]c(-c3cccnc3NCc3ccccc3)nc12 587230340 SKWAVWIPKXFTLX-UHFFFAOYSA-N 349.825 4.594 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCc3cc(Cl)cc(Cl)c31)O2 587380450 UZAMLIORQUKIOU-GOSISDBHSA-N 348.229 4.691 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1ccc(C(F)(F)F)c(C)c1)[C@@H](C2)C3=O 587421148 NXSCFVIGIHEXTJ-UGSOOPFHSA-N 348.320 4.511 0 1 EJAF CO[C@H](c1ccccc1)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587523055 MSDLPUHIEVYVCY-FGZHOGPDSA-N 336.431 4.677 0 1 EJAF Cc1cc(Cl)cc2c(-n3cncn3)c(-c3ccc(F)cc3F)[nH]c12 587624395 JDVPUIKVMDPZCP-UHFFFAOYSA-N 344.752 4.656 0 1 EJAF CC[C@H](C)c1ccc2[nH]c(C(F)(F)F)c(C(=O)c3ccn(C)n3)c2c1 587641252 LUOWLAZMFZQSBE-JTQLQIEISA-N 349.356 4.665 0 1 EJAF CC[C@@H]1CCCC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587818198 CQVOQGVKHSZSAN-NDGTYSDOSA-N 340.280 4.918 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C2CCCCC2)N1 587824875 ZONNNUMWSZLITA-QFYYESIMSA-N 326.253 4.744 0 1 EJAF Cc1c(CSc2ccccc2)nc(SC2CCCCC2)[nH]c1=O 5891030 QMPHQTSJSQLBAG-UHFFFAOYSA-N 346.521 4.795 0 1 EJAF CC(C)=CCc1c(O)c(C)c(O)c2c1O[C@H](c1ccccc1)CC2=O 13335318 CVIONCVYSLKMFU-KRWDZBQOSA-N 338.403 4.621 0 1 EJAF biogenic COc1c(C)c(C)c(Cl)c(Cl)c1C/C=C(\C)CCC(=O)O 13759762 QPCWTRRQNQLHFL-WEVVVXLNSA-N 331.239 4.972 0 1 EJAF C[C@@H]1CC[C@H]2C(C)(C)[C@@H]3C[C@@]21CC[C@@]3(C)OC(=O)Cc1cccnc1 27421223 ABHKGUVAJPJXRQ-HAVKTDHXSA-N 341.495 4.798 0 1 EJAF COCCn1c(-c2ccc(C(C)C)cc2)nc2c(OC)ccc(C)c21 58581913 LPXOIVPEAIADKS-UHFFFAOYSA-N 338.451 4.790 0 1 EJAF Cc1ccccc1CNc1cc(Oc2ccccc2Cl)ncn1 82068419 QYSVFPMTRJOVOA-UHFFFAOYSA-N 325.799 4.843 0 1 EJAF Oc1c(-c2ccsc2)cnc2c(-c3ccc4ccccc4c3)cnn12 100864287 QJGIRNMPCHIOKI-UHFFFAOYSA-N 343.411 4.984 0 1 EJAF COC(C)(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 147075929 MZMJUKPZHIBDHW-XWDORNJCSA-N 332.484 4.975 0 1 EJAF COC(=O)/C=C(\C)CC[C@@H]1[C@@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 238764217 BNYWADFAGBPZJB-NMLYXYQYSA-N 336.516 4.880 0 1 EJAF CCCCC1CCC(c2nc3cc4c(cc3[nH]2)NC(=O)CC4)CC1 586884037 JQGMJJUEMQAASQ-UHFFFAOYSA-N 325.456 4.912 0 1 EJAF Cc1nc(Br)sc1-c1nc2ccc(Cl)c(C)c2[nH]1 587010442 ANFXQPZLVNGULX-UHFFFAOYSA-N 342.649 4.719 0 1 EJAF Cc1c(F)ccc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc12 587232656 YDGGZNZZAFKGDX-UHFFFAOYSA-N 335.382 4.560 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(c1cc(Cl)cc(Cl)c1)[C@@H](C2)C3=O 587417605 CWWQTBPBKLJWLV-KSSFIOAISA-N 349.213 4.665 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1csc(Cl)c1Cl)[C@@H](C2)C3=O 587450420 GGHZXNNGQROKFQ-RMLUDKJBSA-N 341.215 4.552 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CC(C)(C)CC2)N1 587816637 BOCZNDDANUQAFC-APPDUMDISA-N 338.264 4.694 0 1 EJAF O[C@@H](c1cc(F)ccn1)C1(c2ccc(Cl)c(Cl)c2)CCC1 653822860 WTYAITRTJMIGPR-HNNXBMFYSA-N 326.198 4.683 0 1 EJAF CCc1ccc([C@H](O)C(F)(F)C(=O)C23CC4CC(CC(C4)C2)C3)cc1 1857769640 UJMXYQQZHKHKJK-LMFLDHGRSA-N 348.433 4.703 0 1 EJAF COC(=O)C[C@H](C)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2C=C[C@@]1(C)O 2356388071 QKIXPDCJWBLNDB-DWXZBXMZSA-N 336.516 4.735 0 1 EJAF Oc1cccc(Nc2nc(O)c(/C=C3\C=Nc4ccccc43)s2)c1 5927572 FMDYEWBELLHVMC-DHZHZOJOSA-N 335.388 4.554 0 1 EJAF CCO[C@@H](c1ccc(O)cc1)[C@@H](C/C=C/c1ccc(O)cc1)COC 14761348 OYQQRPCWFXPSTN-MWZYOKOPSA-N 342.435 4.542 0 1 EJAF Cc1cc([C@H](SCCN(C)C)c2ccc(C(C)C)cc2)sn1 28244311 PCTKHTVFAXTSAA-GOSISDBHSA-N 334.554 4.959 0 1 EJAF Cn1c(-c2ccccc2Cl)nnc1-c1ccccc1C(F)(F)F 29042589 AGZNKNKKQJFMDU-UHFFFAOYSA-N 337.732 4.821 0 1 EJAF C[C@H](Cc1ccc(F)cc1)NC(=S)Nc1ccc(F)c(Cl)c1 43061133 VQSBBJQZXNRJQP-SNVBAGLBSA-N 340.826 4.536 0 1 EJAF CC(C)c1ccc(NC(=O)O[C@H](Cn2ccnc2)c2ccccc2)cc1 73198700 UAMLLUSTMNUUQK-HXUWFJFHSA-N 349.434 4.997 0 1 EJAF COc1ccc(-n2c(Cn3ccnc3)cc3ccc(Cl)cc32)cc1 95589155 FAFZICMKKJBJPQ-UHFFFAOYSA-N 337.810 4.537 0 1 EJAF CN(C(=N)Nc1cccc2ccccc12)c1cccc(OC(F)F)c1 299839913 TYJJRKCXKUVLCH-UHFFFAOYSA-N 341.361 4.924 0 1 EJAF FC(F)(F)c1cccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c12 586885277 LTMNLHYWIZJORQ-KSSFIOAISA-N 328.337 4.953 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@@H](C1CC1)CCC3 586990163 JHXPKRYCNFTZQO-CYBMUJFWSA-N 341.410 4.982 0 1 EJAF CSc1ccc2nc(Cc3csc(-c4ccco4)n3)[nH]c2c1 587017606 NWGCQLXRDBGFPZ-UHFFFAOYSA-N 327.434 4.592 0 1 EJAF COc1cc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2cn1 587050995 RHEJURNUJILMAL-BDAKNGLRSA-N 334.206 4.544 0 1 EJAF Cc1ccc2c3c(cc([C@@H]4CCCC4=O)nc13)-c1ccccc1C2=O 587100948 QDRHWAWDZCABOT-HNNXBMFYSA-N 327.383 4.591 0 1 EJAF Cc1ccc2c(ccc3nc([C@H](C)c4ccc(N(C)C)cc4)[nH]c32)n1 587195781 NALYKRQGFZEBAN-CQSZACIVSA-N 330.435 4.637 0 1 EJAF CCC[C@@]1(CC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587357933 XCIMXDLHYUVAKL-AZUAARDMSA-N 328.383 4.839 0 1 EJAF CC[C@]1(c2ccc([C@H](C)OC)cc2)CC(=O)c2cc(C)cc(N)c2O1 587400325 MSEZPIJQDYWRKM-LHSJRXKWSA-N 339.435 4.555 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1c(C)sc4ccccc14)[C@@H](C2)C3=O 587454494 XFQDQIDDZFGFJB-XOBRGWDASA-N 336.412 4.707 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H]([C@H](C)c1ccc(F)cc1)CC2=O 587467209 PBKVSOCTSGGIJQ-CWTRNNRKSA-N 328.383 4.621 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(C)c(-n3cc(Br)cn3)c2c1 587637814 AIUDJRBFHKLEMD-SNVBAGLBSA-N 332.245 4.938 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H](C)CC2(C)C)N1 587818417 CZVBCNJWTCOMFP-VGTOOOLASA-N 340.280 4.774 0 1 EJAF CC(C)Oc1cc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2cc1Br 587966843 HCIYDTVHUIUELF-QJPTWQEYSA-N 347.256 4.792 0 1 EJAF C/C(=C\c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C1CCCCC1 587968526 RMUAZEVMBBGBAB-BQYQJAHWSA-N 344.768 4.960 0 1 EJAF Nc1oc2c(-c3ccncc3)nccc2c1Nc1cccc(Cl)c1 1857772170 FFYPATLVUSCATD-UHFFFAOYSA-N 336.782 4.869 0 1 EJAF CC=C(C)C(=O)OCc1c2c(c(OC)c3occc13)C=CC[C@@H]2C 2356694944 NSUNDLABEGTTDM-ZDUSSCGKSA-N 326.392 4.971 0 1 EJAF CCn1ccnc1CN1CCc2c([nH]c3ccccc23)[C@@H]1C(C)(C)C 12306510 PDCTWJVTWDDQFM-HXUWFJFHSA-N 336.483 4.530 0 3 EJAF CCCN1CCc2c([nH]c3ccc(CC)cc23)[C@@H]1c1cccc(O)c1 71281528 QUXKFGUWXJOCIC-QFIPXVFZSA-N 334.463 4.793 0 1 EJAF COc1ccc(COc2ccc(C(CC(=O)O)=C(C)C)cc2)cc1 73195650 ZPQXICKKNJQGBI-UHFFFAOYSA-N 326.392 4.542 0 1 EJAF Cc1oc(-c2ccsc2)nc1Cc1nc2cc(Cl)cc(F)c2[nH]1 587027258 TVAXBDHTTQQULW-UHFFFAOYSA-N 347.802 4.971 0 1 EJAF COc1cc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc2cc1C 587032970 OGUUDASCSNAVCX-UHFFFAOYSA-N 349.459 4.888 0 1 EJAF Cc1oncc1-c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587096406 JPSNXPKTJCWVJL-UHFFFAOYSA-N 326.355 4.718 0 1 EJAF Cc1c(-c2nc3cc(F)cc(F)c3[nH]2)cc(-c2ccc(F)cc2)n1C 587165788 FCOSUGKTUDUREO-UHFFFAOYSA-N 341.336 4.961 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCCC[C@H]1c1ccoc1)CC2=O 587478046 GCAUQUCYAPPIGO-LAUBAEHRSA-N 340.419 5.000 0 1 EJAF O=C1C[C@@H](c2ccc(Cl)nc2Cl)Oc2c1ccc1c2CCCC1 587497062 FHQYFJJPKXVCBU-HNNXBMFYSA-N 348.229 4.974 0 1 EJAF O=C1C[C@@]2(Cc3ccc(Cl)cc3C2)Oc2c1ccc1c2CCCC1 587497445 AVEUVBLLCDGKAU-NRFANRHFSA-N 338.834 4.722 0 1 EJAF O=C1C[C@@H](Cc2ccc(Cl)cc2)Oc2c1ccc1c2CCCC1 587503607 VMRAWRBDOGAZJN-MRXNPFEDSA-N 326.823 4.795 0 1 EJAF CC(C)CCC[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598628 BXFGVNUQVBPWNC-RXVVDRJESA-N 340.419 4.939 0 1 EJAF CC[C@]1(C2CCCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587820033 NWVBYSJBJCHSCV-APPDUMDISA-N 340.280 4.918 0 1 EJAF CC[C@]1(C2CCCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587821545 VPILOHXTLIXNTB-APPDUMDISA-N 340.280 4.918 0 1 EJAF O=C(c1cc(F)c(F)cc1Cl)c1nccc2c1[nH]c1ccccc12 653795681 VAIBMYDKUVWPLZ-UHFFFAOYSA-N 342.732 4.879 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2nccc3ccccc23)N1 962956946 NOUDJTRAIRLZTF-OYHNWAKOSA-N 327.431 4.730 0 1 EJAF Oc1cccc(CCN(CCc2ccccc2)CCc2ccccc2)c1 1772577651 OPLHBVXJMHVIQO-UHFFFAOYSA-N 345.486 4.722 0 1 EJAF COc1ccc(F)cc1[C@H]1C[C@H]1CNCc1cccc2ccsc12 1772621839 HUYXHPIKFKAZHR-RDJZCZTQSA-N 341.451 4.942 0 1 EJAF CC(=CC(=O)O)CC[C@@]1(C)[C@@H]2CC(C(=O)O)=C(C)[C@@]2(C)CC[C@H]1C 2356408100 UZIPABCOXUVYCL-HCAQKZJRSA-N 334.456 4.661 0 1 EJAF CC(=O)Oc1cc(C)ccc1[C@]1(C)CC[C@H](C)C1=CBr 2356583509 VYLWBTALJKKMTN-SJCJKPOMSA-N 337.257 4.887 0 1 EJAF Cc1cccc(CCN2C(Nc3ccccc3)=NC[C@@H]2CC(C)C)c1 36386661 FQFSXHLXVIFTML-NRFANRHFSA-N 335.495 4.736 0 3 EJAF Cc1ccccc1NC(=O)Nc1nc([C@@H](N)C2CCCCC2)cs1 61927543 FGNFDHJAHQZTCA-INIZCTEOSA-N 344.484 4.676 0 3 EJAF CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C 3872489 PQCRZWCSVWBYSC-RFBJODPTSA-N 328.452 4.570 0 1 EJAF COc1c(O)c2c(c3c(=O)occc13)CC[C@@H]1C(C)(C)CCC[C@]21C 13483197 STZUUHIHHBZZPI-SZNDQCEHSA-N 342.435 4.537 0 1 EJAF biogenic O=C(O)C1(c2ccc(-c3ccc(-c4ccc(O)cc4)cc3)c(F)c2)CC1 13672565 TUOLQOHKRDLKLU-UHFFFAOYSA-N 348.373 4.982 0 1 EJAF Fc1cc(F)cc(CNc2nc(C(F)(F)F)nc3ccccc23)c1 14945721 ZBGDXSLCRCIGSO-UHFFFAOYSA-N 339.267 4.539 0 1 EJAF COc1cc(/C=C\c2ccc3ccccc3c2)cc(NC(C)=O)c1OC 28113484 FTFGEZDIWLCNNA-HJWRWDBZSA-N 347.414 4.986 0 1 EJAF CCCC[C@@]1(OC(C)=O)CCN2C[C@@H](c3ccccc3)CC[C@@H]2C1 29466265 FKTGNPAKYHLHDG-PWRODBHTSA-N 329.484 4.521 0 1 EJAF O=C(CCCCCCc1ccccc1)c1noc(-c2ccccn2)n1 40395192 ZGRRWAAITBLGLH-UHFFFAOYSA-N 335.407 4.508 0 1 EJAF O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(/C=C/c2ccccc2)cc1 45288190 DVAPGBUSTKYDCE-VDZCTEQFSA-N 344.410 4.932 0 1 EJAF COc1ccc2cc(-c3ccc(O)cc3)c(=O)oc2c1CCC(C)C 64572978 ZPXJUEGVRYSQHC-UHFFFAOYSA-N 338.403 4.763 0 1 EJAF C[C@H]1[C@@H](NCc2coc(-c3cccc(F)c3)n2)C[C@@H]2C[C@H]1C2(C)C 72185520 FAJQZXYMOIOIHP-OLUCIUBSSA-N 328.431 4.641 0 1 EJAF Cc1cnc(-c2cnc(N3C[C@H](C)C[C@@H](C)C3)nc2-c2ccccc2)o1 82162973 DTOFAZQMTOIGHW-HUUCEWRRSA-N 348.450 4.589 0 1 EJAF Cc1cc(OCCCc2c(C(=O)O)[nH]c3ccccc23)ccc1Cl 95594182 ZSWWJMJGPVWUMG-UHFFFAOYSA-N 343.810 4.840 0 1 EJAF C/C=C/c1ccc(O[C@H](C)[C@@H](OCOC)c2ccccc2)c(OC)c1 95597450 HNQMRVNRVQGXOE-ZKWBQFFNSA-N 342.435 4.857 0 1 EJAF COc1ccc(-c2nnc([C@H]3[C@H](C=C(Cl)Cl)C3(C)C)o2)cc1 103274417 JFKOHBSBKRLWOK-WCQYABFASA-N 339.222 4.804 0 1 EJAF C[C@H](NCc1cc2ccccc2[nH]1)c1cccc(Br)c1 200331322 AUQRZJZYAHXGGL-LBPRGKRZSA-N 329.241 4.781 0 1 EJAF COc1c(Cl)cc(Cl)c(OC)c1-c1nc2ccc(F)cc2[nH]1 587045056 ZNBJGPNMCYIQGV-UHFFFAOYSA-N 341.169 4.693 0 1 EJAF O=C(O)c1ccc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2c1 587051431 SLKLPYUBDNBXPK-NXEZZACHSA-N 347.201 4.839 0 1 EJAF CC[C@H](Oc1ccccc1Cl)c1nc2cccc(C(=O)OC)c2[nH]1 587062532 UXVVDRMLBZRMJM-AWEZNQCLSA-N 344.798 4.533 0 1 EJAF CCc1ccccc1-n1cccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587390744 NRUPLQKERJEKSN-OAQYLSRUSA-N 346.430 4.637 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CC)(c1ccc(F)cc1F)CC2=O 587466739 NSKNBDWZQDSWEF-HXUWFJFHSA-N 346.373 4.894 0 1 EJAF C[C@H](N=O)[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587501403 CNGGDOPYABAQKD-LHSJRXKWSA-N 335.403 4.581 0 1 EJAF CCO[C@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C12CCCC2 587527157 YUXXHYSCXLGUGZ-UGKGYDQZSA-N 340.463 4.639 0 1 EJAF CCCC[C@]1(CC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604231 VJUDMIFONHDEPP-XLIONFOSSA-N 326.392 4.693 0 1 EJAF CC(C)(C)OC(=O)Nc1c(C2CCOCC2)[nH]c2cc(F)ccc12 587636005 WUAQVZVAJCEPGI-UHFFFAOYSA-N 334.391 4.548 0 1 EJAF Cc1[nH]c2c(C)cccc2c(=O)c1Cc1c(C)[nH]c2cccc(F)c12 587637227 YEAHINKZUOKODP-UHFFFAOYSA-N 334.394 4.665 0 1 EJAF C[C@@H]1CC[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)[C@H](C)C1 587818893 GFIAARKFIXVJTK-VFFPBDHRSA-N 340.280 4.774 0 1 EJAF COc1cccc([C@@H](C)Cc2nc3cccc(Br)c3[nH]2)c1 587932365 TXLHTACTPQWGCW-NSHDSACASA-N 345.240 4.680 0 1 EJAF C[C@]1(c2cnc(-c3cccs3)s2)NCCc2cccc(Cl)c21 963390433 JKENVPRGAGKPHH-QGZVFWFLSA-N 346.908 4.934 0 1 EJAF CCCCC[C@H](C)[C@H](C)C[C@H](C[C@H]1CCCC(=O)O1)OC(C)=O 2356374178 PJIVBHBJYPHKBW-BURFUSLBSA-N 326.477 4.647 0 1 EJAF C[C@@H]1[C@H](c2ccc3c(c2)OCO3)C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1C 2356564559 TVNNKYFSPAYFHJ-DLTLXFJOSA-N 338.403 4.687 0 1 EJAF CC1(C)[C@H]2CC[C@]3(C)[C@H](CC[C@@H]4CC(=O)C[C@@]43C)[C@]2(C)CC[C@H]1O 2356610607 QMAWOFMVMFRFCF-FKSQJQDNSA-N 332.528 4.985 0 1 EJAF CN(C)CCNc1cc(-c2ccc(Cl)cc2)nc2ccccc12 6437019 KJBCLIWQKOBNLG-UHFFFAOYSA-N 325.843 4.529 0 1 EJAF Cc1csc(NC(=S)N[C@H](C)c2cccc3ccccc23)n1 13477187 ACIJRUFDQJLQDX-GFCCVEGCSA-N 327.478 4.652 0 1 EJAF Cc1ccc(-c2cccc3cnc(Nc4ccc(F)cc4)nc23)cn1 71316046 CVTJYTULQRZSLP-UHFFFAOYSA-N 330.366 4.883 0 1 EJAF Brc1cccc(Nc2[nH]cnc3c4ccccc4nc2-3)c1 101796118 WSVULIDTJZBTDL-UHFFFAOYSA-N 339.196 4.569 0 1 EJAF CC(C)=CCC/C(C)=C/CNC(=O)COC1C2CC3CC(C2)CC1C3 169347384 AJOXUKSZUUHZBI-FRKPEAEDSA-N 345.527 4.637 0 1 EJAF Cc1cc2[nH]c(Cc3sc(-c4ccccc4)nc3C)nc2c(C)n1 587011520 LEIJEDDGNGULHW-UHFFFAOYSA-N 334.448 4.597 0 1 EJAF C[C@H](Oc1ccc(F)cc1)c1nc2cc(Cl)c(Cl)nc2[nH]1 587168628 JWFLKGIHMVAMIH-ZETCQYMHSA-N 326.158 4.544 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)Cc1ccccc1C3 587208234 SUUUFKRYZFYSLF-UHFFFAOYSA-N 333.390 4.941 0 1 EJAF COC(=O)c1ccc2nc(C3(Nc4ccc(C)cc4)CCCC3)[nH]c2c1 587236606 BEVFSULHEYTWCT-UHFFFAOYSA-N 349.434 4.539 0 1 EJAF CSc1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c(Cl)c1 587411340 SUTWZFULFMQJEL-GOSISDBHSA-N 347.867 4.833 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)([C@H]1C[C@@H]1c1cccs1)CC2=O 587492260 BLUZVBGCELCDTC-AUSJPIAWSA-N 342.460 4.934 0 1 EJAF COc1cc(F)cc(F)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587508995 VHURADBQRJGSHW-SFHVURJKSA-N 344.357 4.559 0 1 EJAF O=C1C[C@@](Cc2ccccc2)(C2CC2)Oc2c1ccc1c2CCCC1 587521650 CZXPTWDWUPLTKZ-QHCPKHFHSA-N 332.443 4.922 0 1 EJAF COc1ccc(-c2ccc(-c3nc4c(O)cccc4[nH]3)cc2)cc1OC 587929578 XJVKVKBOJVLLIU-UHFFFAOYSA-N 346.386 4.620 0 1 EJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cc(OC)c(OC)cc2[nH]1 587951233 GFVIKSFXNUMHGR-XEZPLFJOSA-N 332.444 4.627 0 1 EJAF CC(=O)NCCc1cccc2ccc(OCCCc3ccccc3)cc12 653782612 UOXFKUKTMBOFKH-UHFFFAOYSA-N 347.458 4.530 0 1 EJAF COc1ccc2c(c1)[C@H](c1ccc(F)c(F)c1Cl)N[C@@H]1CC[C@@H]21 962990174 BETQUUUXWZGJRS-POHZPAGDSA-N 335.781 4.565 0 1 EJAF CCc1noc(-c2cc3c(OC)c4ccccc4c(OC)c3s2)n1 1772606640 WEGLSKJBZAYABJ-UHFFFAOYSA-N 340.404 4.684 0 1 EJAF Cc1ccc([C@H](O)c2nc(-c3ccc4ccccc4c3)c[nH]2)cc1F 61895471 PGZXRCFTZJWQQS-FQEVSTJZSA-N 332.378 4.759 0 3 EJAF COc1ccc([C@@H]2C[C@@H](c3ccc(C(C)C)cc3)n3ncnc3N2)cc1 2472020 FBCWMLAIMAXGEJ-PMACEKPBSA-N 348.450 4.556 0 1 EJAF N=C(N)c1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3O)cc2c1 13444342 ZLSGXUVBYIIXKU-UHFFFAOYSA-N 343.386 4.617 0 1 EJAF O=C(c1ccc(Cl)cc1Cl)[C@H](Cn1ccnc1)c1ccccc1 26404986 CAEYYLSOEAGNGX-MRXNPFEDSA-N 345.229 4.857 0 1 EJAF CCCC(=O)c1cnc2cc(CO)ccc2c1Nc1ccccc1C 26663252 DNKLORLDXKUNIA-UHFFFAOYSA-N 334.419 4.762 0 1 EJAF Oc1ccc(Cl)cc1-c1n[nH]c(-c2ccc(Cl)c(Cl)c2)n1 29563228 XOXJCBKCQFJVLA-UHFFFAOYSA-N 340.597 4.805 0 1 EJAF CO[C@H]1CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)O1 40915951 FINUXPZIAACLEA-OVQJPPBNSA-N 342.479 4.770 0 1 EJAF O=C(O)/C=C(\CCc1ccc(Br)cc1)c1ccccc1 43077489 DGRBMVHCLJTNMG-NTCAYCPXSA-N 331.209 4.550 0 1 EJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2n1ccnc1 58644201 PRBTWKCJXZGRAL-RVEDGADZSA-N 338.495 4.658 0 1 EJAF Cc1ccc(Nc2ccc(-c3c(F)cccc3F)nc2)c(C(=O)O)c1 59023556 DOKINZMPCUUVOE-UHFFFAOYSA-N 340.329 4.777 0 1 EJAF COc1c(C2=NO[C@H](c3ccccc3)C2)ccc2c1C=CC(C)(C)O2 96142512 FOPBKSWBMQBQPU-IBGZPJMESA-N 335.403 4.745 0 1 EJAF CC[C@H]1C[C@@H](CC)c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1 100752998 FWJAPKPHDLQMKB-ZJUUUORDSA-N 325.330 4.900 0 1 EJAF CCOC(=O)C1=CN(Cc2ccc(C)cc2)C=C[C@H]1c1ccccc1 103077240 GYPBHBDWVKFSNA-FQEVSTJZSA-N 333.431 4.555 0 1 EJAF Cc1cc2cc(C(=O)N3CCC[C@H]4c5ccccc5CC[C@@H]43)ccc2[nH]1 117627038 LEPNNNUVACIDLE-UNMCSNQZSA-N 344.458 4.811 0 1 EJAF O=C(Nc1ccccc1C(F)(F)F)c1ccc2cc(O)ccc2c1 299869172 UCOZQPGTMVRZDI-UHFFFAOYSA-N 331.293 4.817 0 1 EJAF C[C@H]1CCc2sc(-c3nc4c(Br)nccc4[nH]3)cc2C1 587033756 LRCREVYDAXFKLH-QMMMGPOBSA-N 348.269 4.574 0 1 EJAF Cc1ccc2c3c(cc(CC(=O)C(C)(C)C)nc13)-c1ccccc1C2=O 587099557 MMFFNNAUCPPBKA-UHFFFAOYSA-N 343.426 4.912 0 1 EJAF Cc1nc2c(C)ccc3c2c(c1[C@@H]1CCOC1)-c1ccccc1C3=O 587102247 UIFIWBJJZIXFPR-CQSZACIVSA-N 329.399 4.567 0 1 EJAF Fc1c(Br)cc2nc(C3(F)CCCCC3)[nH]c2c1F 587131706 BPSRSXXRLMESRV-UHFFFAOYSA-N 333.151 4.733 0 1 EJAF Fc1cc(F)c2[nH]c(-c3cc(Br)c(F)cc3F)nc2c1 587137813 MTNLUWXQIFABDH-UHFFFAOYSA-N 345.093 4.549 0 1 EJAF Cc1cc2nc(-c3cc4cc(N)ccc4o3)[nH]c2cc1Br 587251292 BFCNUZFLODHQDD-UHFFFAOYSA-N 342.196 4.629 0 1 EJAF Nc1cc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)c2ccccc2c1 587251727 MCGLNFFAWSCAJQ-UHFFFAOYSA-N 329.190 4.667 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCc3cc(CC)ccc31)CC2=O 587484638 TXVJNXILACNELN-JOCHJYFZSA-N 336.431 4.714 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc3ncccc3c1)CC2=O 587486436 BULKPCOUYSSAHN-HXUWFJFHSA-N 333.387 4.599 0 1 EJAF Cn1cc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587515637 MZEICJWUHMCGIM-HSZRJFAPSA-N 345.442 4.938 0 1 EJAF COc1ccc2c(c1)CCC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587521236 BNOAVMSBYNIZMM-HSZRJFAPSA-N 348.442 4.771 0 1 EJAF CC(C)C(C(C)C)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603696 QWUUROIULUYYHQ-WIYYLYMNSA-N 340.419 4.651 0 1 EJAF CC(C)(CC[C@]1(C)c2ccsc2CCN1Cc1ccco1)C(=O)O 962709495 NVTHHEJKTKNAIU-LJQANCHMSA-N 347.480 4.506 0 1 EJAF COC(=O)c1[nH]c2ccc(OC)cc2c1-c1ccc(C(F)(F)F)cc1 1857609262 KCSYOESLPUFPBK-UHFFFAOYSA-N 349.308 4.649 0 1 EJAF O=C(O)[C@H]1[C@@H]2C[C@H]3[C@H]4[C@H]2C=C[C@H]1[C@@H]4[C@@H]3CC=CC=Cc1ccccc1 2356458074 HBOLNRUBYUUVLM-LXXDKWMWSA-N 332.443 4.661 0 1 EJAF CC(C)CCNC(=O)c1cc(Nc2ccccc2)nc2ccccc12 220959 XGXHZWRORLVTCW-UHFFFAOYSA-N 333.435 4.754 0 1 EJAF COP(=O)(OC)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1 3092867 JXCLQMWGPWKXSZ-OAHLLOKOSA-N 325.732 4.937 0 1 EJAF CC1(C)CCCC(C)(C)N1C(=O)c1noc2c1CCc1sccc1-2 15733259 SNMDMMCIALBWBQ-UHFFFAOYSA-N 344.480 4.685 0 1 EJAF C/C(=N/O)C1=CC=C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26401728 GCZNCFBHXOGSAA-MAHAHENXSA-N 325.452 4.825 0 1 EJAF COc1ccc(N2C(=O)[C@H](c3ccccc3)[C@H]2c2ccccc2)cc1 28102127 YCZSMQZWPLETRQ-NHCUHLMSSA-N 329.399 4.567 0 1 EJAF COCCN(Cc1coc(-c2cccc3ccccc23)n1)C(C)(C)C 72183740 OKEIMHUXOJZZCN-UHFFFAOYSA-N 338.451 4.742 0 1 EJAF CCN(C)c1ncc(-c2nc(C)c(C)s2)c(-c2cccc(C)c2)n1 82174006 LAABKXWCDHOKGX-UHFFFAOYSA-N 338.480 4.648 0 1 EJAF CCOP(=O)(OCC)[C@@H]1C[C@H](c2ccc3ccccc3c2)ON1C 95588466 DZRMPYNMUNKHNQ-QZTJIDSGSA-N 349.367 4.740 0 1 EJAF O=C(N[C@H]1CC[C@H](CNc2ccccc2)CC1)c1cccc(Cl)c1 117307847 BMHDAOMNPMWTER-GLRZTSSQSA-N 342.870 4.741 0 1 EJAF CCCC(=O)c1c(O)cc(OC)c2c1O[C@]1(C=C[C@H](CCC)CC1)C2 238733358 VOIIHOMVFFSMLS-QKKBWIMNSA-N 344.451 4.824 0 1 EJAF C[C@H]1CC(C)(C)c2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586990302 AYFMQMXVWLWZLC-NSHDSACASA-N 329.399 4.937 0 1 EJAF C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(C(=O)O)cc2[nH]1 587112254 FGDMQYVRXQROOH-JTQLQIEISA-N 348.324 4.626 0 1 EJAF CSc1ccc2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c2c1 587120215 CPQJRSLZYHXMRB-UHFFFAOYSA-N 348.353 4.847 0 1 EJAF CC(C)(C)c1ccc2nc(-c3ccc(Br)cc3F)[nH]c2n1 587143176 ZJTSECDUDPUDEE-UHFFFAOYSA-N 348.219 4.824 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)ccc1OCC)CC2=O 587481746 SABUDKOTZDXWSU-HXUWFJFHSA-N 340.419 4.758 0 1 EJAF C[C@@]1(c2ccc(O)c(Cl)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587509758 XAVNLVCERNDFFJ-FQEVSTJZSA-N 342.822 4.805 0 1 EJAF CC(C)(C)[C@@H]1CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587601642 FBKWBSXKSCVSJE-FVJLSDCUSA-N 338.403 4.549 0 1 EJAF CC(=O)Oc1c(-c2ccc(Cl)cn2)[nH]c2c(C)cc(Cl)cc12 587624718 SKAWSIYLOUCJPW-UHFFFAOYSA-N 335.190 4.770 0 1 EJAF COc1cc(C2(c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)ccc1C 587927126 NWJCHNHJPUKVGV-UHFFFAOYSA-N 346.352 4.979 0 1 EJAF C[C@]12CCC3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(C)O)OCCO3 607743196 OCPDFDRDDCQKEV-OQZLCYPDSA-N 348.527 4.523 0 1 EJAF biogenic Cc1c(F)ccc2c1[C@](CCC(C)(C)C)(c1cscn1)NCC2 962088326 DZZAWSCXTLRLOL-IBGZPJMESA-N 332.488 4.806 0 1 EJAF CC[C@H](C)[C@H](CC)[C@]1(C)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962574221 PKUIOPBFSGQBAX-BJMYLWLSSA-N 333.516 4.868 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2c[nH]c3ccccc23)N1 962947927 CTZTUIJENICASA-JLCFBVMHSA-N 329.447 4.837 0 1 EJAF Fc1ccc(-c2cnc3cnc(-c4cccs4)cn23)cc1Cl 1857584670 VXYDHTVWRGSCLH-UHFFFAOYSA-N 329.787 4.917 0 1 EJAF CC=Cc1cc(OC)c2c(c1)[C@@H](C)[C@H](Oc1ccccc1OC)O2 2356453877 PEGLZRLHZCPVDH-ZUOKHONESA-N 326.392 4.638 0 1 EJAF CC1(C)O[C@@]2([C@@H]3CCC[C@@H](Cc4ccccc4)C3)CC[C@H]1[C@@H](N)C2 2356664783 HZFQAIPMRCBXFO-XCRACJGTSA-N 327.512 4.711 0 1 EJAF COc1c(C2=Cc3ccc(O)cc3OC2)ccc2c1C=CC(C)(C)O2 15204411 VUYMODNLGLKMDR-UHFFFAOYSA-N 336.387 4.518 0 1 EJAF biogenic C[C@H]1C[C@@]2(C)[C@@H](CC[C@@]23CCC(=O)O3)[C@H]2CCC3=CC(=O)CCC3=C12 26479506 AMOXBENLIHWCMJ-XARBBIQWSA-N 340.463 4.514 0 1 EJAF CC1(C)O[C@@]2([C@H]3CCC[C@@H](Cc4ccccc4)C3)CC[C@@H]1[C@H](N)C2 85543347 HZFQAIPMRCBXFO-WXOXAHCZSA-N 327.512 4.711 0 1 EJAF biogenic,in-vitro CCC1(CC)C(=O)N(c2ccc(OC)cc2)[C@H]1c1ccccc1OC 169324266 CQJHLOZJBMTYJX-IBGZPJMESA-N 339.435 4.598 0 1 EJAF COC(=O)/C(C)=C\CC/C(C)=C/CC/C(C)=C/CCC1=CC(=O)OC1 238783356 XTTOUTDTAZYKBT-NEUTWIPISA-N 346.467 4.822 0 1 EJAF Oc1ccc(-c2ccccc2-c2nc3c(F)cnc(Cl)c3[nH]2)cc1 586897952 BACCYZSRZAUENZ-UHFFFAOYSA-N 339.757 4.790 0 1 EJAF Oc1ccc(C2(c3nc4cc5ccccc5cc4[nH]3)CCOCC2)cc1 586913133 NAFZGFPTIUJFRK-UHFFFAOYSA-N 344.414 4.518 0 1 EJAF COc1ccc(Cc2nc3cc(Cl)c(Cl)cc3[nH]2)c(F)c1 587148477 IHFNVPMLDSAFRH-UHFFFAOYSA-N 325.170 4.608 0 1 EJAF COc1cccc(-c2cc(F)cc(-c3nc4ccc(O)cc4[nH]3)c2)c1 587160418 RFHWSESWVPKXJC-UHFFFAOYSA-N 334.350 4.750 0 1 EJAF Fc1cc(Br)cc(-c2nc3ccc4ncccc4c3[nH]2)c1 587161529 UUUDAEZQPDEWBE-UHFFFAOYSA-N 342.171 4.680 0 1 EJAF Cc1cc2[nH]c(-c3ccc(C(=O)Nc4ccccc4)cc3)nc2cc1F 587244300 NFFPMKOEWRUQIM-UHFFFAOYSA-N 345.377 4.930 0 1 EJAF COc1cc2c3c(c1)O[C@]1(CCCC[C@H](c4ccccc4)C1)[C@@H](C2)C3=O 587447437 RXUMQHXXHHVFPF-NVVBAYIOSA-N 348.442 4.929 0 1 EJAF CC[C@H](C)c1ccc2[nH]c(C(F)F)c(C(=O)c3cnn(C)c3)c2c1 587643500 UYAKGOINARVLLP-JTQLQIEISA-N 331.366 4.584 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@H](C3CC3)C2)N1 587818327 QMQPDPQGJMRXJI-PGQWDYDZSA-N 338.264 4.528 0 1 EJAF COc1ccc(C[C@H](C)c2nc3ccc(Cl)cc3[nH]2)cc1OC 587927334 SMEUSFFKLWYIRK-NSHDSACASA-N 330.815 4.580 0 1 EJAF Cc1cc2c(cc1F)[C@@](Cc1ccccc1)(c1ccccc1)NCC2 962295233 CLTHFPFPSAQISH-HSZRJFAPSA-N 331.434 4.766 0 1 EJAF CC1=C[C@]2(CCC1)c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962645880 SXDMSZLMEOFWJJ-ISKFKSNPSA-N 344.502 4.759 0 1 EJAF CN[C@@H](C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@H]32)C1 2356435710 MFTGIJQOGNIYMM-ILPPNCJDSA-N 329.528 4.742 0 1 EJAF CC(=O)[C@@H]1[C@@H](C)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356562603 XXSFRYVGIQYVIQ-RGEWOSBMSA-N 330.512 4.761 0 1 EJAF COC(=O)C[C@H](C)CC[C@@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C 2356587229 CRTWDPYMPNVZDD-LAVAIGHBSA-N 336.516 4.737 0 1 EJAF COC(=O)c1ccc2c(c1)[C@H]([C@H](C)CCC[C@@H](C)CO)CC[C@@H]2C 2356679896 LOSQNWNSHBPPKE-CBZIJGRNSA-N 332.484 4.889 0 1 EJAF COc1cccc([C@H]2Nc3ccccc3N=C3CC(C)(C)CC(=O)[C@H]32)c1 18086387 NTRREKVDRMZJBP-LEWJYISDSA-N 348.446 4.940 0 1 EJAF COc1ccc(-c2cc3ccccc3nc2SCCN(C)C)cc1 26375916 KEMWSHNCQACLHQ-UHFFFAOYSA-N 338.476 4.564 0 1 EJAF O=C(O)CCn1c2c(c3cc(NCc4ccccc4)ccc31)CCCC2 28335479 XAJPJDZTYODMMJ-UHFFFAOYSA-N 348.446 4.607 0 1 EJAF COc1ccccc1-c1ccc(CC[C@H]2CCCNC2)c(Cl)c1 29560528 AXCZNRNHTHKVAV-OAHLLOKOSA-N 329.871 4.948 0 1 EJAF O=C(O)c1cccc2c1oc1c(C(=O)O)ccc(-c3ccccc3)c12 34502908 PYYZOWULHRDWBU-UHFFFAOYSA-N 332.311 4.649 0 1 EJAF CCOC(=O)C1=CCCC[C@H]1SCc1ccc(F)cc1Cl 40863016 ZAUBVPWPPWNOJQ-OAHLLOKOSA-N 328.836 4.754 0 1 EJAF O=c1oc2ccccc2cc1CSc1nc2ccccc2s1 45498843 AOAIARZXIWKZOG-UHFFFAOYSA-N 325.414 4.695 0 1 EJAF CC(=O)C(C(C)=O)c1ccccc1-c1nc2ccc(C(C)(C)C)cc2[nH]1 586882534 XENWFUVKPJWPKU-UHFFFAOYSA-N 348.446 4.789 0 1 EJAF CC[C@H](Oc1ccccc1Cl)c1nc2cc(OC)c(OC)cc2[nH]1 587062583 VUJXSSKGGASKTD-AWEZNQCLSA-N 346.814 4.764 0 1 EJAF Cc1cc(F)c2[nH]c(-c3cn(-c4ccc(Cl)cc4)nc3C)nc2c1 587075789 MGDJRIXUSVOXSF-UHFFFAOYSA-N 340.789 4.825 0 1 EJAF Clc1ccc(-c2ccc(-c3nc4c(Cl)cccc4[nH]3)cc2)nn1 587085369 PXQOFKHMJAMUPG-UHFFFAOYSA-N 341.201 4.994 0 1 EJAF CC(=O)Cc1c(C(C)C)nc2cccc3c2c1-c1ccccc1C3=O 587105896 BNRRUUCQWWFPGI-UHFFFAOYSA-N 329.399 4.701 0 1 EJAF CCc1ccc2nc(-c3cc(C(F)(F)F)ccc3C(=O)O)[nH]c2c1 587109827 VXFLGPINNQPCHM-UHFFFAOYSA-N 334.297 4.509 0 1 EJAF CCN(CC)Cc1cc(-c2cc3c4c(cccc4n2)CC3)ccc1OC 587214062 VRVKBSWAXQELJJ-UHFFFAOYSA-N 346.474 4.851 0 1 EJAF C[C@@H]1CCCC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587355982 XLCOPKDQMRQKNQ-XFPJRNFQSA-N 340.394 4.839 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1c(C)c(C)c(C)c(C)c1C)[C@@H](C2)C3=O 587446020 RMEZKMSVNRGHDE-JTSKRJEESA-N 336.431 4.726 0 1 EJAF O=C1C[C@]2(CCc3c2[nH]c2ccccc32)Oc2c1ccc1c2CCCC1 587528294 YRFWRWZFQCYURQ-QHCPKHFHSA-N 343.426 4.854 0 1 EJAF O=C1C[C@H](c2cc(O)c3ccoc3c2)Oc2c1ccc1c2CCCC1 587529435 CEIHHSLXSHLVGE-LJQANCHMSA-N 334.371 4.724 0 1 EJAF COc1cccc(C(=O)c2c(C(F)(F)F)[nH]c3cc(F)ccc23)c1 587633729 KBVKNPHIXDFCRO-UHFFFAOYSA-N 337.272 4.565 0 1 EJAF COc1ccc(-c2[nH]c3c(C(=O)O)cccc3c2C(F)(F)F)cc1 587638097 UAPZBJPUVVKFBC-UHFFFAOYSA-N 335.281 4.561 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC23CCCC3)N1 587831185 WJMPPCAQRLPFLX-GTNSWQLSSA-N 338.264 4.672 0 1 EJAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2cc(Cl)c(F)c(F)c2[nH]1 587930803 PWNKNHJTXYVHJK-MGNBDDOMSA-N 348.780 4.948 0 1 EJAF CC[C@H](C)Oc1snc2cc(-c3ccc(OC)c(OC)c3)cnc12 653771336 OJHRMTDMXHQPQR-NSHDSACASA-N 344.436 4.553 0 1 EJAF Cc1cccc(CNc2ccc(-c3nc4nc(C)ccc4o3)cc2)n1 1772596314 UTZMRNNBODXDSX-UHFFFAOYSA-N 330.391 4.514 0 1 EJAF CON(C)C(=O)[C@H]1CC=C(CCC=C(C)C)C[C@@H]1c1ccccc1 1911580910 QVUOHKMJFICORO-VQTJNVASSA-N 327.468 4.873 0 1 EJAF Cc1ccc(OCC(COc2ccc(C)cc2)N2CCCCC2)cc1 2178320117 ISHSIHXZDNJUMX-UHFFFAOYSA-N 339.479 4.616 0 1 EJAF COC=C(C(=O)OC)C(C)=CC=Cc1cccc(OCC=C(C)C)c1 2356588356 RIGZIGSLGOTINN-UHFFFAOYSA-N 342.435 4.694 0 1 EJAF Cc1ccc(C)c([C@@H](O)c2nc(-c3ccc(C(F)(F)F)cc3)c[nH]2)c1 61905823 INBBTARTRZYZHK-QGZVFWFLSA-N 346.352 4.794 0 3 EJAF O=C1CS[C@@H](c2c[nH]c3ccccc23)N1c1cccc(Cl)c1 1634733 BDYUENCUGFQKDI-KRWDZBQOSA-N 328.824 4.600 0 1 EJAF Cc1cccc2c1nc(-c1c(F)cccc1F)n2Cc1cccnc1 5931363 HZKVXZQEIHGVAB-UHFFFAOYSA-N 335.357 4.733 0 1 EJAF COc1ccc2c(c1)[C@@]13CCC[C@H](C)[C@@H]1[C@@H](C2)N(CC1CCC1)CC3 26668182 GDIVDOPLJBKGPO-PARPOCPVSA-N 339.523 4.800 0 1 EJAF O=C(O[C@@H](Cn1ccnc1)c1ccc2ccccc2c1)c1ccccc1 27860864 LZAPWECEDDBSNW-NRFANRHFSA-N 342.398 4.635 0 1 EJAF Cc1ccc(C(=O)c2cc(C)cc(C(=O)c3ccc(C)cc3)c2O)cc1 28386606 NTPIPZNPELPNHN-UHFFFAOYSA-N 344.410 4.779 0 1 EJAF CCOc1ccc(/C=C2\SC(=S)N=C2O)cc1OC1CCCC1 29126275 HBPYGOFQTUMLGW-GDNBJRDFSA-N 349.477 4.736 0 1 EJAF CO[C@H](CC[C@H](C)C/C=C/C(C)=C/C(=O)OC(C)C)C(C)(C)OC 29254032 NVJJVVJFVDCEDS-FVMZTCBMSA-N 340.504 4.687 0 1 EJAF CC[C@H](C)Nc1ncc(-c2nc(C)c(C)s2)c(-c2ccco2)n1 82166125 SLDYOAZCPGECCN-JTQLQIEISA-N 328.441 4.687 0 1 EJAF CCC(=O)N1c2ccccc2N=C2CCCC(O)=C2[C@H]1c1ccco1 100632623 OKYJLVYFRUDHAU-HXUWFJFHSA-N 336.391 4.846 0 1 EJAF CCC(CC)Cc1ccc(OC[C@@H](C)OC(=O)N(C)C(C)C)cc1 103183472 XISHXFCLWJLQNX-MRXNPFEDSA-N 335.488 4.909 0 1 EJAF O=C(Nc1cccc(Cl)c1)[C@H]1CCc2ccc3ccccc3c2O1 169348135 UAUBDHRVUNBKIF-GOSISDBHSA-N 337.806 4.826 0 1 EJAF Clc1ccccc1OCCCOc1ccc(-n2cccc2)cc1 473114986 QFNPGISFNGXMKS-UHFFFAOYSA-N 327.811 4.979 0 1 EJAF Clc1cnc2[nH]c([C@@H]3SCCc4sccc43)nc2c1Cl 587036427 BBZFVPLPGRYGGV-LLVKDONJSA-N 342.276 4.705 0 1 EJAF CC(C)Oc1ccc2nc([C@@H]3SCCc4sccc43)[nH]c2c1 587036502 CYOFJLPPKAKXBJ-MRXNPFEDSA-N 330.478 4.790 0 1 EJAF CC(C)(C)c1ccc2nc([C@@H](N)Cc3ccccc3Cl)[nH]c2c1 587059789 WNHZPYLZZGDWJP-HNNXBMFYSA-N 327.859 4.756 0 1 EJAF CC(C)(C)OC(=O)N1CCCC[C@H]1c1cc2c3c(cccc3n1)CC2 587211182 AQPUDBRKIFWVDT-SFHVURJKSA-N 338.451 4.796 0 1 EJAF Cc1ccc2nc([C@H](NC(=O)OC(C)(C)C)C3CCCC3)[nH]c2c1 587225383 KJNLTYBTDVBIHB-MRXNPFEDSA-N 329.444 4.627 0 1 EJAF Cc1ccc(C)c2[nH]c([C@@H](NC(=O)OC(C)(C)C)C3CCCC3)nc12 587226086 OQCNYVSYMXWYKX-KRWDZBQOSA-N 343.471 4.936 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](CC[C@H]1C[C@H]3CC[C@H]1C3)CC2=O 587484595 SWMBYRUXXZFORW-YHUYYLMFSA-N 328.452 4.895 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc3ccccc3n1)CC2=O 587489369 LJEAOHUHVSLHSE-QFIPXVFZSA-N 347.414 4.774 0 1 EJAF O=C1C[C@H](c2cc(C(F)(F)F)ccn2)Oc2c1ccc1c2CCCC1 587510040 VTLBQZJFFHMXCN-QGZVFWFLSA-N 347.336 4.686 0 1 EJAF Cc1ccc(C)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587604747 XVLBQZZPZZNYBR-SIKLNZKXSA-N 346.382 4.712 0 1 EJAF Cc1ccc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587655788 AUWPZFSNTOUSRB-UHFFFAOYSA-N 348.352 4.639 0 1 EJAF Cc1ccccc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587815029 JOXFOGPBZWNPBV-XIKOKIGWSA-N 348.259 4.694 0 1 EJAF Fc1ccc([C@]2(C3CC3)c3ccc(F)cc3C[C@@H]3CCCN32)c(F)c1 963096237 DAEYVGSIIWQYTQ-UWJYYQICSA-N 343.392 4.778 0 1 EJAF C[C@]1(Cc2ccc(Cl)cc2)c2c(F)cccc2C[C@@H]2CCCN21 963099560 IBAJPHIJUXGUCV-PXNSSMCTSA-N 329.846 4.958 0 1 EJAF CCc1ccc([C@]2(CC)NCCc3c(OC)ccc(Cl)c32)cc1 963269492 JXGMDTBVOOSBLP-FQEVSTJZSA-N 329.871 4.710 0 1 EJAF Clc1ccccc1-c1nc2c(NCC3CCCCC3)ncnc2o1 1857633113 JNXGEBLZYYZZDI-UHFFFAOYSA-N 342.830 4.930 0 1 EJAF CCN1Cc2cc(OCc3cc(C)n(C)n3)ccc2-c2cccc(C)c21 1857774791 NXLUIGVVILBYDH-UHFFFAOYSA-N 347.462 4.623 0 1 EJAF CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]([C@@H](C)O)[C@@]4(C)CC[C@@H]32)C1 2356308835 CDXIVBAMQCVRMH-PMDRVGQRSA-N 332.528 4.961 0 1 EJAF O=C(CCN1CC=C(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 14663 RRVKHXCYCBGYBN-UHFFFAOYSA-N 343.829 4.841 0 1 EJAF O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1Cc1ccccc1 5873106 VHZYQXHDTPHBKU-UHFFFAOYSA-N 346.817 4.765 0 1 EJAF O=C(O)CCCCCOc1cc(-c2ccccc2)c2ccccc2n1 13729634 VHYFLZMNFAKJSF-UHFFFAOYSA-N 335.403 4.926 0 1 EJAF c1ccc2c(c1)C[C@@H]2CCCN1CCN(c2cccc3ccoc23)CC1 13743704 YIZLPTFYJKCMKR-FQEVSTJZSA-N 346.474 4.675 0 1 EJAF CC[C@H](c1cc(=O)[nH]c(SC(C)C)n1)c1cccc2ccccc12 13863481 IZKGIUQGNNDGJJ-HNNXBMFYSA-N 338.476 4.966 0 1 EJAF COc1c(C(C)C)cc2c(c1O)[C@@]1(CO)CCCC(C)(C)[C@@H]1CC2 38387923 ZULNZVBUWODPIZ-HRAATJIYSA-N 332.484 4.527 0 1 EJAF CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccccc1 72111258 QJBVDFJPKVWCPF-UHFFFAOYSA-N 336.460 4.940 0 1 EJAF Fc1ccc(C(O[C@H]2C[C@@H]3CC[C@H](C2)O3)c2ccc(F)cc2)cc1 100878435 IBEURBQLLHBFBQ-REPLKXPHSA-N 330.374 4.781 0 1 EJAF O=C1N[C@H](c2cccc(C#Cc3ccccc3)c2)[C@@H](c2ccccc2)O1 166908905 WNOORNNENVRQKM-FGZHOGPDSA-N 339.394 4.609 0 1 EJAF Oc1ccc2[nH]cc(-c3cncc(-c4c[nH]c5ccc(O)cc45)c3)c2c1 206020694 LIZCHFXYCGUVKM-UHFFFAOYSA-N 341.370 4.789 0 1 EJAF O=C(O)c1ccccc1/C=C\c1nc2cc(Cl)cc(Cl)c2[nH]1 586882583 YUQSKVBDXNPYKB-WAYWQWQTSA-N 333.174 4.738 0 1 EJAF CC[C@@H]1OCCC[C@@H]1c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586914683 XPDUGACGNASNMY-UFBFGSQYSA-N 348.752 4.788 0 1 EJAF CCO[C@@H](C)c1nc(C)c(-c2nc3ccc4c(c3[nH]2)CCCC4)s1 587014450 LTIQHTGHMAMBKD-LBPRGKRZSA-N 341.480 4.971 0 1 EJAF O=C(O)c1cccc2[nH]c(-c3ccncc3-c3ccc(Cl)cc3)nc12 587077376 WFNVOQOGIVUSSH-UHFFFAOYSA-N 349.777 4.644 0 1 EJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3nc(C(C)(C)C)ccc3[nH]2)n1 587080194 SEINRIZOFLXGGR-SNVBAGLBSA-N 331.851 4.743 0 1 EJAF COc1cccc2nc(-c3cc(-c4ccc(F)cc4)n(C)c3C)[nH]c12 587165979 JWJFKEWHJLIHGW-UHFFFAOYSA-N 335.382 4.692 0 1 EJAF CC(C)(C)CC(=O)Nc1cccc(-c2nc3c(Cl)ccnc3[nH]2)c1 587241744 IHSZHTDGPPKHRS-UHFFFAOYSA-N 342.830 4.653 0 1 EJAF COc1cc2c3c(c1)O[C@](c1ccccc1F)(C(C)(C)C)[C@@H](C2)C3=O 587426166 MEGIJEASASZFJP-BTYIYWSLSA-N 340.394 4.523 0 1 EJAF O=C(c1c(-c2ccccc2F)[nH]c2cc(F)ccc12)C(F)(F)F 587633684 JWMIVQXNJNXTRR-UHFFFAOYSA-N 325.236 4.858 0 1 EJAF CCC1=C[C@@]2(CCC1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587817035 HLQNCHZSYSXCIV-APPDUMDISA-N 338.264 4.838 0 1 EJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21CCCCC12CCCCC2 963640594 WRVQQPPILYJBQD-AOMKIAJQSA-N 343.511 4.958 0 1 EJAF O=C(O)c1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1F 1772613465 WVTNNLTZPQSBJL-UHFFFAOYSA-N 332.334 4.734 0 1 EJAF C[C@H](CC(=O)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1 13488968 GVETYAOATNXCJI-CQSZACIVSA-N 333.387 4.670 0 1 EJAF C/C(=N/O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 27518639 PUAYLIXQYVQBPE-MXFCUKQCSA-N 329.484 4.697 0 1 EJAF CC(C)OC(=O)[C@H](C)c1ccc2c(c1)SC[C@H]1CCCC[C@H]1C2=O 27556266 FNHSFAAMNJNJSV-FVQBIDKESA-N 346.492 4.837 0 1 EJAF Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(C)cc3)C[C@@H]3CC[C@@H]2N3C)cc1 100908434 BFSSCUMAEUQXSV-LNRXMEIDSA-N 333.475 4.753 0 1 EJAF CC(C)c1ccc([C@H]2C3=C(O)OCC3=Nc3cc4c(cc32)OCO4)cc1 101956142 AJSCWYGPGGESPI-LJQANCHMSA-N 349.386 4.557 0 1 EJAF C[C@H]1CCc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)[C@H]1C 586990794 HGFMTZCQMRMEEO-RYUDHWBXSA-N 329.399 4.838 0 1 EJAF CC(C)Oc1ccc2nc([C@@H](C)Oc3ccc(F)c(F)c3)[nH]c2c1 587151862 VAFPXCLYZIWSQM-LLVKDONJSA-N 332.350 4.768 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3cccc(O)c3)cc1)O2 587405705 YIIYVOHELGYPRW-OAQYLSRUSA-N 345.398 4.656 0 1 EJAF CCCCO[C@H]1C[C@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C1(C)C 587482045 RCDOKKXOCUIFAY-GHTZIAJQSA-N 346.467 4.664 0 1 EJAF CC[C@@H]1CCC[C@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587600389 ABOCKCSSSPJLJL-YMTYPPQLSA-N 338.403 4.693 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(Cc3ccc(C(F)(F)F)cc3)n1)O2 587873944 MRSAYZBKULJMIJ-UHFFFAOYSA-N 334.272 4.862 0 1 EJAF CCCC[C@H](CC)CC=C[C@](O)(CC)C[C@H](CC)[C@@H](O)CC(=O)O 2356788746 CJYXDBFLCMPXLA-CGBFIWBNSA-N 342.520 4.542 0 1 EJAF CC(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21 13739852 VTGMQPSNHKUDSJ-UHFFFAOYSA-N 333.412 4.972 0 1 EJAF CCc1cn(-c2ccc(O)cc2C)c2c1cnc1c(OC)cccc12 26719423 NHPMYXINRGKADK-UHFFFAOYSA-N 332.403 4.764 0 1 EJAF CCSc1sc(C(=N)N)cc1-c1nc(-c2ccccc2)cs1 26830505 LCFWLZQDVKEWFJ-UHFFFAOYSA-N 345.518 4.935 0 1 EJAF C[C@H]1CN(Cc2nc(-c3ccccc3)cs2)Cc2ccccc2O1 67473319 NIRQEJZBOLWHMX-HNNXBMFYSA-N 336.460 4.593 0 1 EJAF Cc1nn(C(C)C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl 103168860 XYADTDOBFIHAOR-UHFFFAOYSA-N 347.890 4.653 0 1 EJAF CCc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)o1 586992810 XVWNKSHNKNAREE-UHFFFAOYSA-N 341.366 4.974 0 1 EJAF Cc1cccc2nc(-c3cc4ccc(Br)cn4c3)[nH]c12 587006413 NDZXEDFDFPVBBS-UHFFFAOYSA-N 326.197 4.554 0 1 EJAF CNc1cc(Cl)ccc1-c1nc2ccc(OC(F)(F)F)cc2[nH]1 587067337 VFZXZIHKJVZWPZ-UHFFFAOYSA-N 341.720 4.824 0 1 EJAF FC(F)(c1ccccn1)c1nc2ccc(Oc3ccccc3)cc2[nH]1 587089450 DJTXDYOVQQXGOC-UHFFFAOYSA-N 337.329 4.890 0 1 EJAF CC(C)Oc1ccc2nc(Cc3ccccc3C(F)(F)F)[nH]c2c1 587106720 KYQHORCCKWXCMX-UHFFFAOYSA-N 334.341 4.960 0 1 EJAF Cc1c(Cc2ccco2)nc2cccc3c2c1-c1ccccc1C3=O 587207853 XPRMCEQTGSVBBO-UHFFFAOYSA-N 325.367 4.938 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H]1c1ccc(Cl)cc1)O2 587379760 KRHJUIRHBYXAAM-UZLBHIALSA-N 341.838 4.902 0 1 EJAF COc1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c2ccccc12 587404386 XHKXRAWSWGUICB-JOCHJYFZSA-N 347.414 4.620 0 1 EJAF Cc1nc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)s1 587535490 LNRCOCSSJMHQDN-IBGZPJMESA-N 327.449 4.519 0 1 EJAF CCOC(=O)/C(=C\N(C)C)c1[nH]c2ccc([C@@H](C)CC)cc2c1CC 587640433 AFYDVWNVJHOOMH-RVAQLADHSA-N 342.483 4.709 0 1 EJAF FC(F)(F)Oc1cccc2nc(COC/C=C/c3ccccc3)[nH]c12 587780889 LCYNPKPPAVDTAY-VMPITWQZSA-N 348.324 4.692 0 1 EJAF CCc1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587821255 UIXBKAAXWZGPQE-BBATYDOGSA-N 348.259 4.774 0 1 EJAF Cc1csc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587846432 HKJUGOLTMHPJJT-RFAUZJTJSA-N 340.261 4.582 0 1 EJAF Clc1nccc2nc([C@@H](Cc3ccccc3)c3ccccc3)[nH]c12 587954998 DWNUQOIBUPHAEF-INIZCTEOSA-N 333.822 4.986 0 1 EJAF CCCN1[C@H](c2cccc3c2OC(C)(C)O3)c2ccccc2C[C@H]1C 963241129 LOIXDUBNSHYZKZ-QRWLVFNGSA-N 337.463 4.940 0 1 EJAF CN(C/C=C/c1cccc(C(F)(F)F)c1)Cc1ccc2c(c1)CCO2 1772625153 ZEPNDNKAEIGUIR-HWKANZROSA-N 347.380 4.786 0 1 EJAF C[C@H](O)CCC/C=C\CCCCCCC/C=C\CCCc1nn[nH]n1 1857596593 IRTHDJCEFWNESI-HTJSQOFBSA-N 348.535 4.917 0 1 EJAF CC[C@@H]1CN2CC[C@H]1C[C@H]2COC(=O)Nc1ccc(C(C)(C)C)cc1 2356376329 QSUFNGZTOSFOJE-GJYPPUQNSA-N 344.499 4.653 0 1 EJAF CC(=CCc1cc(O)ccc1O)CC[C@H]1C(C)(C)CCC[C@]1(C)O 2356732832 ZQNAOKGEDATSGD-FPOVZHCZSA-N 332.484 4.944 0 1 EJAF O=C(O)/C=C/c1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1 13679792 UXUCKEBTHPCTFJ-OVCLIPMQSA-N 344.366 4.808 0 1 EJAF in-vivo Cc1ccc2c(c1F)[C@H]1CCN[C@@H](Cc3cccc4ccccc34)[C@H]1N2 26670760 WHVXCZHAEQZAPK-RFWXGWTQSA-N 346.449 4.770 0 1 EJAF COC(=O)CCCCCCCC=C(Br)Br 26827134 REIFHOKANPSOOI-UHFFFAOYSA-N 342.071 4.521 0 1 EJAF Cc1ccc(-c2cc([C@H](O)[C@H]3CCCCN3)c3cccc(C)c3n2)cc1 27524115 TWVNOGGCVPRTMP-OFNKIYASSA-N 346.474 4.694 0 1 EJAF O=c1c(-c2cccc(OCc3ccccc3)c2)coc2cc(O)ccc12 45317449 QCLFBRHEUZGBRW-UHFFFAOYSA-N 344.366 4.745 0 1 EJAF CC[C@@]1(C(=O)NCCCc2ccc(Cl)cc2)[C@H](C)C1(Cl)Cl 103295425 IWFOBBYEAXNELF-NHYWBVRUSA-N 348.701 4.609 0 1 EJAF CCNC(=O)c1ccc2c(c1)[C@H]1[C@H]([C@H]3CC[C@@H]1C3)[C@@H](c1ccccc1)N2 169294777 YZLBMKFWNDFUGQ-SARIIGPNSA-N 346.474 4.733 0 1 EJAF Brc1ccc2c(c1)[C@@H]1[C@H]3CCC[C@@H]3[C@@H]2N2CCCC[C@@H]12 169296494 XCQPRABADLVMAZ-IGISWZIWSA-N 332.285 4.872 0 1 EJAF CCc1oc2ccccc2c1-c1nc2cc(Br)ncc2[nH]1 586902651 FBCRZDFOPXCULO-UHFFFAOYSA-N 342.196 4.696 0 1 EJAF Clc1ccccc1OCc1ccc(-c2nc3ncccc3[nH]2)cc1 587063345 KTMABRNJLNGKRD-UHFFFAOYSA-N 335.794 4.857 0 1 EJAF N[C@@H](Cc1nc2ccc3c(c2[nH]1)CCCC3)c1cccc2ccccc12 587258475 LAOBGVYCOUENQJ-FQEVSTJZSA-N 341.458 4.837 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3cccc(O)c3)cc1)O2 587405704 YIIYVOHELGYPRW-NRFANRHFSA-N 345.398 4.656 0 1 EJAF CC[C@@]1(c2c(F)cccc2Cl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587423505 LCKINPYPSYJFBH-CWTRNNRKSA-N 346.785 4.541 0 1 EJAF COC(=O)c1c(-c2ccc(Br)cc2)[nH]c2cccc(F)c12 587632786 PYCOHLXAHSQRCC-UHFFFAOYSA-N 348.171 4.523 0 1 EJAF Cc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587821939 YXFPZIHBEGKHDT-APPDUMDISA-N 334.232 4.520 0 1 EJAF CC=Cc1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc(OC)c(O)c1)O2 2356453046 MKWRZRSZWLGZKK-BUXKBTBVSA-N 326.392 4.680 0 1 EJAF C[C@@H]1CCCN(C(=O)c2cc3cc4ccc(Cl)cc4nc3o2)C1 429165 VERINCHWGAHYPF-LLVKDONJSA-N 328.799 4.507 0 1 EJAF C[C@@]1(CN2CCC(COc3ccc(F)cc3)CC2)CC1(Cl)Cl 13730090 KHCPDPQMFDMOCU-INIZCTEOSA-N 346.273 4.500 0 1 EJAF CC[C@@]1(CCCCN2CCc3ccccc3C2)C(=O)Nc2ccccc21 29053660 REUFZKACGIXUOM-QHCPKHFHSA-N 348.490 4.515 0 1 EJAF CC(=O)c1ccc2c(c1)/C(=C\[C@@H](C)CN(C)C)c1ccccc1S2 40718987 COESUVGKRQIMBJ-JVVDOCDTSA-N 337.488 4.983 0 1 EJAF CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cccc(Cl)c1Cl 66077725 XGOAAJSDZVVRNG-MRXNPFEDSA-N 333.218 4.691 0 1 EJAF O=c1cc(-c2ccccc2)c2cc(-c3ccc(CO)cc3)ccc2o1 96940138 SIGGFWNHDMPTKW-UHFFFAOYSA-N 328.367 4.619 0 1 EJAF CC(C)C[C@@H](C)c1sccc1NC(=O)c1cn(C)nc1C(F)F 103197700 JCYNGFDVYKLMRZ-SNVBAGLBSA-N 341.427 4.821 0 1 EJAF C[C@@H](CCO)C1=CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 103227097 TTWLNSHTBPTSHV-DZIGDOIQSA-N 326.480 4.803 0 1 EJAF Cc1nc(N[C@@H](C)c2cccnc2)cc(-c2ccc3ncsc3c2)n1 141898911 GOWFVOXLGYVCIS-LBPRGKRZSA-N 347.447 4.630 0 1 EJAF CCC(=O)N[C@H]1CCCc2c(-c3ccc(C(F)(F)F)cc3)cncc21 205707055 XZFMYCUAAFYWPO-KRWDZBQOSA-N 348.368 4.671 0 1 EJAF Cc1ccc(C(=O)c2c(C(F)(F)F)[nH]c3cccc(F)c23)s1 587633769 LOYZLTYAAUHQQM-UHFFFAOYSA-N 327.302 4.927 0 1 EJAF COc1ccc(C)cc1C(=O)CCc1nc2cc(C)c(Cl)cc2[nH]1 587787942 SXOKRVOFXDWASI-UHFFFAOYSA-N 342.826 4.657 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCCCCC2)N1 587817510 LIOUSRSNKWKBGD-NSHDSACASA-N 326.253 4.672 0 1 EJAF Cc1cccc(C)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587818766 JHHRLZXKFXAMBR-XIKOKIGWSA-N 348.259 4.829 0 1 EJAF CC1(C)[C@H]2CC[C@]3(C)[C@H](CC[C@@H]4C=C[C@H](O)[C@@]43C)[C@]2(C)CC[C@H]1O 2356397200 JFYPLXOOAASGRS-LLISBBITSA-N 332.528 4.553 0 1 EJAF COC(=O)[C@@H]1CCO[C@]2(C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@H]2CC1 2356406750 GCGSGSJNQHXBKG-YCKPSGDRSA-N 336.516 4.977 0 1 EJAF COc1cccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)c1 8536360 CYCXCKOESWCLST-UHFFFAOYSA-N 327.387 4.814 0 1 EJAF CC(=O)OC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3[C@H](O)C[C@@H]21 13302286 KAXMIYHTLHCMHE-YUMYIRISSA-N 344.495 4.874 0 1 EJAF biogenic Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CCc1ccccc1 26658995 LSTHMGDZXZATNR-VXNXHJTFSA-N 347.502 4.693 0 1 EJAF CCCOC(=O)[C@H](C)c1ccc2c(c1)SC[C@H]1CCCC[C@@H]1C2=O 27560929 GKSPKJMGNMMELS-BMFZPTHFSA-N 346.492 4.838 0 1 EJAF C[C@H]1S[C@@H](c2c(Cl)cccc2Cl)N(Cc2ccco2)C1=O 42878295 IASDIJPYOACFTH-PSLIRLAXSA-N 342.247 4.749 0 1 EJAF O[C@H](c1nnc(Nc2cccc(Oc3ccccc3)c2)s1)C1CC1 82078202 KWYKVGMDRQHJJK-INIZCTEOSA-N 339.420 4.517 0 1 EJAF CC(=O)C[C@H](C)CCc1ccc(Oc2cnc(OC(C)C)cn2)cc1 96167513 QPONUCLTSSCOCO-OAHLLOKOSA-N 342.439 4.604 0 1 EJAF CN1N=C2c3ccccc3O[C@H](c3ccccc3)[C@H]2[C@H]1c1ccccc1 105508061 MDSIRHKMGCCZOM-YMPZKCBVSA-N 340.426 4.827 0 1 EJAF COc1ccc(N2C(=O)C(C)(C)[C@H]2c2cccc3ccccc23)cc1 169324231 HBKGUWXLKAJJPS-HXUWFJFHSA-N 331.415 4.963 0 1 EJAF C[C@@H](CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C(=O)O)=CCC[C@H]12)CC(=O)O 169650197 LGKWFTJHZPDXFD-ZLOUOWRTSA-N 336.472 4.741 0 1 EJAF CC[C@H]1CCC[C@]23CCN(CC4CCC4)[C@@H](Cc4ccc(O)cc42)[C@H]13 195265345 CYFYRIVKNQIWBN-ZMVGRULKSA-N 339.523 4.887 0 1 EJAF C[C@H](CO)[C@@H]1CC[C@@H]2[C@H]3C[C@H](O)[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 299885074 UXLFZVDBEVSJPT-JWTJMZTKSA-N 334.544 4.635 0 1 EJAF O=C1CCC[C@@H](c2nc3cccc(OCc4ccccc4)c3[nH]2)CC1 586885216 LCEWESNNZFQQIN-MRXNPFEDSA-N 334.419 4.759 0 1 EJAF Clc1cc(Cl)c2c(n1)CCc1c-2nc2cccc3c2c1CC3 587208878 CZKMWJOZQOWFMS-UHFFFAOYSA-N 327.214 4.801 0 1 EJAF CC(=O)Oc1cccc(C(=O)c2coc3ccc(Cl)cc23)c1C 587276210 NOMRUVBTLOOFHV-UHFFFAOYSA-N 328.751 4.551 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(CC(C)(C)c1ccccc1)[C@@H](C2)C3=O 587443164 PEKSIDCSRWGFLH-HTAPYJJXSA-N 336.431 4.569 0 1 EJAF O=C(c1ccccc1F)c1c(C(F)(F)F)[nH]c2cc(F)ccc12 587633397 CGFQHQXENGIHRW-UHFFFAOYSA-N 325.236 4.696 0 1 EJAF C[C@@H]1CCC[C@@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587818619 RMRJGKUGMHLJOO-UVWXRNBGSA-N 326.253 4.528 0 1 EJAF COc1cccc(-c2cc(O)cc(-c3nc4cccc(F)c4[nH]3)c2)c1 587933846 WNYSGGAITMKWAI-UHFFFAOYSA-N 334.350 4.750 0 1 EJAF COc1ccc(-c2cccc(-c3nc4ccc(C(=O)O)cc4[nH]3)c2)cc1 587935503 MPOJEJSXKCQLTQ-UHFFFAOYSA-N 344.370 4.604 0 1 EJAF C[C@H](Oc1ccc2ccccc2c1)c1nc2ccc([C@@H](N)N=O)cc2[nH]1 587950438 BLZJGGSAKZVWHM-BUXKBTBVSA-N 346.390 4.580 0 1 EJAF Cc1sc2c(c1C)CCN[C@H]2c1ccccc1OC1CCCC1 963013942 SGXPUVFEPIEKRN-IBGZPJMESA-N 327.493 4.921 0 1 EJAF CCCc1cc2c(cc1O)C(C)(C)[C@H](CCSc1ccccn1)O2 13453230 OEUSJQAZAIGXDJ-SFHVURJKSA-N 343.492 4.961 0 1 EJAF CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(OC[C@H](C)O)cc1 27520651 DNQFCFDRPDPJFT-RVHYNSKXSA-N 328.452 4.839 0 1 EJAF C[C@@H]1CNc2c(sc3ccc4oc(-c5ccccc5)cc4c23)C(=O)N1 43017232 HJSVRZBFKFCGAZ-LLVKDONJSA-N 348.427 4.858 0 1 EJAF Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)-c1ccccc1C2 64574059 FGKQGEMAVDSLPP-UHFFFAOYSA-N 325.820 4.786 0 1 EJAF Cc1nc(C=O)cc2c3ccccc3n(CCCc3ccccc3)c12 141488515 ZPSTXRBPIZSWJB-UHFFFAOYSA-N 328.415 4.943 0 1 EJAF Brc1ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc2n1 586880002 JZQNGCNFXICHOT-UHFFFAOYSA-N 328.213 4.655 0 1 EJAF C[C@H]1Cc2nc3ccc(O)c4c3c(c2[C@H](C)C1)-c1ccccc1C4=O 586989541 AWNGPSXHZIHNPS-VXGBXAGGSA-N 329.399 4.838 0 1 EJAF C[C@@H](c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)n1cc(Cl)cn1 587080074 QLHLSOMTBFOPRP-LURJTMIESA-N 349.143 4.694 0 1 EJAF FC(F)(F)Oc1ccc2nc(-c3cncc(C(F)(F)F)c3)[nH]c2c1 587115209 IJNHKEMIGPBJPT-UHFFFAOYSA-N 347.218 4.542 0 1 EJAF CCCc1c(O)ccc2c1O[C@H]([C@@H](C)c1ccc(F)cc1)CC2=O 587467208 PBKVSOCTSGGIJQ-BUXKBTBVSA-N 328.383 4.621 0 1 EJAF CC(C)(C)c1[nH]c2cc(F)ccc2c1OC(=O)c1ccccc1F 587634474 GMFHGPHGXJUUSC-UHFFFAOYSA-N 329.346 4.963 0 1 EJAF CCCCCC(=O)C[C@@]1(C)c2cc(OC)ccc2CCN1C(C)C 962094898 UFSCRTPEINEHKF-NRFANRHFSA-N 331.500 4.716 0 1 EJAF Cc1cc2c(cc1F)[C@@](C)(c1cnc(-c3ccccc3)s1)NCC2 962372069 GRTWLUKHOBFKOZ-FQEVSTJZSA-N 338.451 4.667 0 1 EJAF CC(O)=CCC(=O)OCc1c(C)coc1Cc1cccc(C)c1C 2356473978 XUIVGGKBNNIOMU-UHFFFAOYSA-N 328.408 4.691 0 1 EJAF CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccn3)cc2)cc1 28332365 USGSGBYPQIQAKU-UHFFFAOYSA-N 331.419 4.693 0 1 EJAF Cc1cccc(/N=c2\nc(-c3ccc(Cl)cc3)n(C)s2)c1C 103184089 IZDGRBCVBXMLSQ-HTXNQAPBSA-N 329.856 4.651 0 1 EJAF c1ccc(-c2ccc3ncnc(Nc4cccc5[nH]ncc45)c3c2)cc1 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587515732 PYBWDLZGBWVUFH-JOCHJYFZSA-N 333.431 4.621 0 1 EJAF CC(C)c1[nH]c2ccc(S(C)(=O)=O)cc2c1-c1ccc(F)cc1 587649894 DSYUDUTXXSVKNH-UHFFFAOYSA-N 331.412 4.501 0 1 EJAF CC(C)=C/C=C\[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587816184 VBNKGNWGXCEDFT-JBJZWYGTSA-N 338.264 4.860 0 1 EJAF Cc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C 587818513 IDZTUHXXACVLHJ-SGTLLEGYSA-N 348.259 4.829 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CC(C)C)(c2cccnc2)N1 962940368 AMLOKTBTXXEMJV-HTAPYJJXSA-N 333.479 4.777 0 1 EJAF Cc1ccc2c(c1O)[C@]1(C)CC[C@H]3[C@@](C)(CCC[C@@]3(C)CO)[C@@H]1C2 2356657700 QLLVZMNPEACNBC-HWHBRISVSA-N 328.496 4.729 0 1 EJAF CC1(C)O[C@@]2([C@@H]3CCC[C@H](Cc4ccccc4)C3)CC[C@H]1[C@H](N)C2 2356664781 HZFQAIPMRCBXFO-JPVHLGFFSA-N 327.512 4.711 0 1 EJAF Nc1cc(Cl)nc(SCc2ccc(-c3ccccc3)cc2)n1 6582628 XGIOGTBXKQYKGG-UHFFFAOYSA-N 327.840 4.672 0 1 EJAF Clc1ccc2c(c1)N=C(c1ccncc1)N=C(c1cccs1)N2 6743689 MTWKKBQKCANUAJ-UHFFFAOYSA-N 338.823 4.747 0 1 EJAF CCN(CC)CCCOC(=O)[C@](C)(c1ccccc1)C1CCCCC1 13453124 HLBJQGCUNYZLFQ-JOCHJYFZSA-N 345.527 4.800 0 1 EJAF Cc1ncccc1Oc1ccc(NC(=O)c2coc3ccccc23)cn1 40380304 GHQAGPBPLINQPK-UHFFFAOYSA-N 345.358 4.576 0 1 EJAF C[C@H](NCc1coc(-c2ccccc2Br)n1)C(C)(C)C 72185262 QCAOMNVLYYKZFD-NSHDSACASA-N 337.261 4.628 0 1 EJAF CC[C@H](C)Nc1cc(Oc2ccc(C(=O)c3ccccc3)cc2)ncn1 82067547 OTQDJUGBNLEDCR-HNNXBMFYSA-N 347.418 4.710 0 1 EJAF COc1ccc(/C(=C\O)c2ccc3ccccc3c2)c(OC)c1OC 101663490 VOXGTJHWHHDYDU-AQTBWJFISA-N 336.387 4.813 0 1 EJAF CC(C)(C)c1ccc(-c2ccc3ncc(-c4ccncc4)n3n2)cc1 169306636 CZOWOUIHMPEZLR-UHFFFAOYSA-N 328.419 4.756 0 1 EJAF COC(=O)C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CCO 238733179 ZYBRUCDLWWKGIM-QUJKESNLSA-N 336.516 4.737 0 1 EJAF Cc1ccc2c(c1)[C@@H]1CCN[C@@H](Cc3cccc4ccccc34)[C@H]1N2 253667144 UBWSICCCWLIMEQ-VJBMBRPKSA-N 328.459 4.631 0 1 EJAF COc1ccccc1-c1csc(=Nc2cccc(SC)c2)[nH]1 473090189 VNWAZILCGKDKTA-UHFFFAOYSA-N 328.462 4.706 0 1 EJAF Brc1cccc2nc(CSCc3ccsc3)[nH]c12 587025541 HKZVKWRKCWOYHI-UHFFFAOYSA-N 339.283 4.820 0 1 EJAF COc1cccc2[nH]c(-c3ccncc3-c3ccc(Cl)cc3)nc12 587077203 UAMHZCIUJIUZFD-UHFFFAOYSA-N 335.794 4.954 0 1 EJAF Fc1cc2nc(-c3cc4ccccc4c(Cl)n3)[nH]c2c(F)c1F 587085867 LKSIQUPMDKUVBH-UHFFFAOYSA-N 333.700 4.849 0 1 EJAF CCCCCC[C@@H]1CCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587447441 SBVFXFTYJOPIPQ-CEQIKUNHSA-N 328.452 4.952 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc3cc(F)ccc3[nH]1)CC2=O 587472869 WHCAMOFUKUWBRK-LJQANCHMSA-N 339.366 4.672 0 1 EJAF CC(=O)c1c(-c2cc(Br)ccc2O)[nH]c2cccc(F)c12 587633013 WAPMXIHUZUGNJQ-UHFFFAOYSA-N 348.171 4.645 0 1 EJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H](C)CC 587863908 DVYJGFRLBZNTJN-LLVKDONJSA-N 340.345 4.654 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(-c3c(F)c(F)c(F)c(F)c3F)n1)O2 587873468 BUUNMMUXUVXXOA-UHFFFAOYSA-N 342.198 4.480 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](c2cccc(F)c2)(C2CC2)N1 962950732 SOZVSBGMDWORCH-VGOFRKELSA-N 334.438 4.885 0 1 EJAF Clc1ccc(-c2nnc(-c3c[nH]c4c3Cc3ccccc3-4)o2)cc1 1772635946 RGTRQSSBAULHSB-UHFFFAOYSA-N 333.778 4.956 0 1 EJAF CC[C@H](C)C[C@H](C)C=CCCC(=O)[C@@H](Cc1ccc(O)cc1)N(C)C 2356699373 PZVTUXNAOUOZMP-WAOWUJCRSA-N 345.527 4.843 0 1 EJAF COc1cccc2c1[C@@H](c1ccc3cc(C)cc(O)c3c1)O[C@@H]2OC 2356712614 IONCSXLAVBFOHB-RTWAWAEBSA-N 336.387 4.627 0 1 EJAF Clc1ccc(CSC2=NN/C(=C3\C=Nc4ccccc43)O2)cc1 135822861 JLHSTWYXCHPAFL-PEZBUJJGSA-N 341.823 4.549 0 3 EJAF CN1C(=O)[C@H]([C@H](Nc2ccccc2)c2ccccc2)c2ccccc21 206048517 NHWRTUMXMBXQQC-LEWJYISDSA-N 328.415 4.600 0 3 EJAF COc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)cc1 8536354 VDIYQHFWCBWRJR-UHFFFAOYSA-N 327.387 4.814 0 1 EJAF COc1c(C(C)C)cc2c3c1OC(=O)[C@@H]1CCC(C)(C)[C@@H](CC2)[C@@H]31 14410985 NRKDGGOZWKDHMW-KMFMINBZSA-N 328.452 4.820 0 1 EJAF endogenous,in-man CCC(CC)Oc1cc(/C=C/C(=O)O)cc(OC(CC)CC)c1O 29039154 LJIXEAULSMAATI-MDZDMXLPSA-N 336.428 4.625 0 1 EJAF CCCCN(CCCC)CCNc1cc(OC)cc2cccnc12 40980842 OFOAJOZHNDBHKO-UHFFFAOYSA-N 329.488 4.558 0 1 EJAF Cc1ccc2c(c1)C[C@@H](c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2 49785771 VBWKFFIJVOOMTP-OAHLLOKOSA-N 347.443 4.714 0 1 EJAF CCCC(=O)Nc1cc(-c2cccs2)nc(-c2cccs2)n1 66105169 AYGCCWAQUFAHBW-UHFFFAOYSA-N 329.450 4.672 0 1 EJAF Brc1ccccc1-c1nc(CNC2CCCCCC2)co1 72101273 GHNNQYQRCZXTTP-UHFFFAOYSA-N 349.272 4.917 0 1 EJAF O=C(O)C[C@H](CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 95579320 GGOGHNQSQDOATI-ZDUSSCGKSA-N 337.202 4.825 0 1 EJAF Fc1cc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c2cc1F 587017491 MBTZOMPAFFXQNU-UHFFFAOYSA-N 348.765 4.680 0 1 EJAF FC(F)(F)c1ccc2ncc(-c3nc4ccc(Cl)nc4[nH]3)cc2c1 587111289 CWQVDJSUXXSEKN-UHFFFAOYSA-N 348.715 4.845 0 1 EJAF Fc1cccc([C@H]2C[C@@H]2c2nc3ccc(OC(F)(F)F)cc3[nH]2)c1 587160741 GAHQYTKCAUNXBF-OLZOCXBDSA-N 336.288 4.872 0 1 EJAF O=C1C[C@H](c2cc(F)c(F)cc2F)Oc2c1ccc1c2CCCC1 587507755 SDRNDNNBCURZES-GOSISDBHSA-N 332.321 4.689 0 1 EJAF O=C(O)c1cccc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c12 587960373 BGHWARPXSXJAJI-UHFFFAOYSA-N 328.371 4.519 0 1 EJAF Cc1cc2c(cc1F)[C@](c1cccc(Cl)c1F)(C1CC1)NCC2 962374528 LACQLAXPKCWIKG-LJQANCHMSA-N 333.809 4.726 0 1 EJAF CCC(=O)Nc1cc(N(C)c2cc(C)nc3ccccc23)ccc1OC 1857638336 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AOEYXALUEJXLQJ-SNVBAGLBSA-N 333.750 4.746 0 1 EJAF C=Cc1ccc(-c2nc3cnc(C(F)(F)C(F)(F)F)cc3[nH]2)cc1 586882023 REHOBQZJEQSVKV-UHFFFAOYSA-N 339.267 4.922 0 1 EJAF OCc1ccc(-c2nc3cc(Sc4ccccc4)ccc3[nH]2)cc1 586895488 JQMCTNMAXMKWKH-UHFFFAOYSA-N 332.428 4.873 0 1 EJAF Fc1cc2nc(-c3ncsc3-c3ccccc3)[nH]c2c(F)c1F 587027751 JEDKZAHVRCOSJO-UHFFFAOYSA-N 331.322 4.771 0 1 EJAF Cc1cc2nc(-c3c(-n4cccc4)sc4c3CCC4)[nH]c2c(C)n1 587032401 JPNVTAFEPDMHKV-UHFFFAOYSA-N 334.448 4.583 0 1 EJAF Cc1ccc2c3c(cc(CC(=O)C4CCC4)nc13)-c1ccccc1C2=O 587099433 IKAUMZNQJZRJBW-UHFFFAOYSA-N 341.410 4.666 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@H](c1ccccn1)CC3 587107776 UJTIIFFJIBJCLI-INIZCTEOSA-N 348.405 4.919 0 1 EJAF Nc1cc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)c2ccccc2c1 587251520 HTRKASFGNAFKBQ-UHFFFAOYSA-N 329.190 4.667 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CSc1ccc(Cl)cc1)O2 587410359 RCIOYJJDYCOXCC-GOSISDBHSA-N 347.867 4.747 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CC)(c1ccnc(Cl)c1)CC2=O 587458727 AYPVQRNTHRZIKV-IBGZPJMESA-N 345.826 4.664 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc(F)ccc2C[C@@H]1C 587472610 RZTFCSRBSUNOMR-QKVFXAPYSA-N 340.394 4.537 0 1 EJAF Cc1[nH]c2ccc(F)c(Cl)c2c1[C@@H](C)NC(=O)OC(C)(C)C 587631557 OPPYQHNFXNPXRI-SECBINFHSA-N 326.799 4.855 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2ccc3nc(C)ccc3c2[nH]1 587929175 GSTNQHJPNCWKQI-KSFYIVLOSA-N 343.430 4.873 0 1 EJAF COc1cccc([C@H](C)Nc2cc(-c3ccccc3F)nc(C)n2)c1 653665379 KHYLWVWIFASXKA-ZDUSSCGKSA-N 337.398 4.773 0 1 EJAF COc1ccc2c(c1OC)[C@H]([C@@H]1CCC(C)=C(C)C1)N(C)[C@@H](C)C2 962641501 SJMMZHXPFJBSOR-VPWXQRGCSA-N 329.484 4.758 0 1 EJAF Nc1nc(Nc2cc(Cl)cc(Cl)c2)cc(-c2ccccc2)n1 1772585905 GLKLQRVHHUAKIP-UHFFFAOYSA-N 331.206 4.776 0 1 EJAF C[C@H]1CCC=CN(C)C(=O)CCC[C@@H](C)C[C@@H](C(C)(C)C)OC1=O 1857621836 WRIPSIKIDAUKBP-IKGGRYGDSA-N 337.504 4.543 0 1 EJAF COC(=O)C[C@H](C)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@@]2(C)O 2356389194 LJMQWGYVDFTKNG-ZAWDRSOMSA-N 338.532 4.959 0 1 EJAF COC(=O)C[C@H](C)CC[C@]1(C)[C@H](C)CC[C@]2(CO)C(C)=CCC[C@@H]21 2356466464 HEQXJOVBVJDPME-JGPVLXDFSA-N 336.516 4.737 0 1 EJAF C[C@]1(CCCO)CCCCCCCCC[C@](C)(CCCO)C1=O 5538616 QTRIRBZOTPYUMA-WOJBJXKFSA-N 326.521 4.638 0 1 EJAF COc1cc2cc(C)c(C)c(-c3ccc4c(c3)OCO4)c2cc1OC 14722677 PZXYEQWDASHMDR-UHFFFAOYSA-N 336.387 4.870 0 1 EJAF biogenic Cc1ccccc1-c1ncnc2c1nc(S)n2-c1c(C)cccc1C 28642917 ZYMADSHXKCZPEF-UHFFFAOYSA-N 346.459 4.696 0 1 EJAF COc1ccc2c(c1)C(=O)[C@@H](c1ccc(Oc3ccccc3)cc1)CO2 103231166 LRGCREBDJRGHSJ-HXUWFJFHSA-N 346.382 4.846 0 1 EJAF CN1[C@H]2CC[C@H]1CC(O[C@@H](c1ccccc1)c1ccc(F)c(F)c1)C2 140122592 JBEBJQXFPAMUCH-FIKGOQFSSA-N 343.417 4.696 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc(Cl)c(C)cc1O)CC2=O 587459894 ITIXSTHMQLBWKL-SFHVURJKSA-N 346.810 4.719 0 1 EJAF CC[C@@]1(CC(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587812847 LKVONEJBXBSUAC-BZNIZROVSA-N 328.269 4.774 0 1 EJAF CCC[C@@]1(C2CC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587816385 XKXZVQXKIJVARC-QFYYESIMSA-N 326.253 4.528 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)C1=CC=C2n1ccnc1 1772592817 YKTFNUJFKZCZQJ-CFNFZEJTSA-N 336.479 4.866 0 1 EJAF COc1cccc(CN(C)C(c2ccccc2)c2ccccc2)c1OC 6553108 PBKFAELENIOZSQ-UHFFFAOYSA-N 347.458 4.925 0 3 EJAF CCSC(SCC)c1cc2c(cc1Br)OCO2 1614418 UKVYWBULAWDRMA-UHFFFAOYSA-N 335.288 4.683 0 1 EJAF COc1cc(/C=C/c2ccc(Br)cc2)cc(OC)c1OC 1622340 UBBBWYGKBDCYDY-SNAWJCMRSA-N 349.224 4.645 0 1 EJAF COc1ccc2c(c1)N=C1CS[C@@H](c3ccccc3Cl)N1C2 6019818 NSSLECAIIYELJZ-KRWDZBQOSA-N 330.840 4.640 0 1 EJAF O=C(CCCCCCc1cccnc1)c1ncc(-c2ccccn2)o1 14979815 MLNUKPVTGKVHLU-UHFFFAOYSA-N 335.407 4.508 0 1 EJAF COc1ccc2c(Cc3ccc(Cl)cc3)ccc(CC(=O)O)c2c1 26644119 HCFYKMVMEIVXJO-UHFFFAOYSA-N 340.806 4.720 0 1 EJAF CSc1nc(SC)c2c3c(n(-c4ccccc4)c2n1)CCCC3 26674165 MENHLHCFCRIRNW-UHFFFAOYSA-N 341.505 4.743 0 1 EJAF O=C(O)c1cc2cc(C(=O)c3cccs3)c(Cl)c(Cl)c2o1 27995419 OAAFTLSNPWZLRD-UHFFFAOYSA-N 341.171 4.730 0 1 EJAF Cc1n[nH]cc1-c1ccc2nc([C@@H]3COc4ccccc4C3)sc2c1 49033637 HYYCOZGWOGLTMB-HNNXBMFYSA-N 347.443 4.714 0 1 EJAF Cn1c2ccccc2c2cc([C@H]3CC(c4ccc(F)cc4)=NN3)ccc21 84728081 FGHIOFJAIRJZCL-HXUWFJFHSA-N 343.405 4.909 0 1 EJAF FC(F)(F)Oc1cccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c12 586885845 OCBGBTMCHWJRCH-FZKQIMNGSA-N 344.336 4.833 0 1 EJAF COc1cc2nc(-c3cccc(-c4ccc(O)cc4)c3)[nH]c2cc1F 586897362 CFUPPAATEZHQRB-UHFFFAOYSA-N 334.350 4.750 0 1 EJAF COc1ccc2nc(-c3cccc(NC(=O)CC(C)(C)C)c3)[nH]c2c1 587242471 UNWFCRDWNRLKOA-UHFFFAOYSA-N 337.423 4.613 0 1 EJAF Cc1cccc([C@]2(C(F)(F)F)NCCc3ccc(F)c(C)c32)c1C 962302550 UAGBEGNOAOWUJE-SFHVURJKSA-N 337.360 4.703 0 1 EJAF FC(F)(F)c1cccc(COCC2(c3ccccc3)CCNCC2)c1 18462 DZUQXMNESQQMDK-UHFFFAOYSA-N 349.396 4.543 0 1 EJAF CC(=O)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1 3956171 SJTDSZUVRAIERW-UHFFFAOYSA-N 348.490 4.583 0 1 EJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13643125 XIOWWQMQGWWYPS-CXTZEMQGSA-N 332.528 4.841 0 1 EJAF CC(C)Cc1cc2cc(OCC(=O)O)c(Cl)c(Cl)c2s1 26394466 FXSAUTUOWVKBFQ-UHFFFAOYSA-N 333.236 4.870 0 1 EJAF O=C(c1c(O)ccc2cc(-c3cccc(O)c3)ccc12)N1CCCCC1 40917996 DSIHBPNZWLYUJH-UHFFFAOYSA-N 347.414 4.544 0 1 EJAF C[C@@H]1S[C@H](c2c(Cl)cccc2Cl)N(Cc2ccco2)C1=O 42878306 IASDIJPYOACFTH-BJOHPYRUSA-N 342.247 4.749 0 1 EJAF S=C(Nc1ccccc1)N1NC2=C(CCCC2)[C@@H]1c1cccs1 45349814 FQRBRPSDGDUNDX-QGZVFWFLSA-N 341.505 4.835 0 1 EJAF CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C=C[C@@H]1c1ccccc1 52566334 DLBCGNPDEBTJCD-HXUWFJFHSA-N 333.431 4.950 0 1 EJAF O=C(O)c1nc(-c2ccc(Oc3ccccc3)cc2)c2ccccc2n1 115759749 PNSCRASWCBRCJH-UHFFFAOYSA-N 342.354 4.787 0 1 EJAF CCC(=O)[C@@H]1[C@@H](c2ccc(CC)c3ccccc23)C[C@H]2CC[C@H]1N2C 253682127 BFBVDOLDGWMJFI-UQHZHQPPSA-N 335.491 4.948 0 1 EJAF Clc1nccc(-c2nc3cccc(Cl)c3[nH]2)c1Br 586979240 KDHOIPASDKNYQZ-UHFFFAOYSA-N 343.011 4.694 0 1 EJAF Cc1c(F)ccc2nc(-c3cnn(-c4ccc(Cl)cc4)c3C)[nH]c12 587075129 CFRYCXYNSXBIIU-UHFFFAOYSA-N 340.789 4.825 0 1 EJAF FC(F)(F)CSc1cc(-c2nc3ccc(Cl)cc3[nH]2)ccn1 587090928 BWVMHXWXJNMIGR-UHFFFAOYSA-N 343.761 4.933 0 1 EJAF O=C1c2ccccc2-c2cc(-c3ccnc(F)c3)nc3cccc1c23 587104987 YLPBYEMAUUYLMP-UHFFFAOYSA-N 326.330 4.647 0 1 EJAF CC(C)O[C@@H]1CCc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O 587108179 YQRHNUBPCNABQZ-CQSZACIVSA-N 343.426 4.729 0 1 EJAF Fc1ccc(-c2ccsc2-c2nc3cc4[nH]ncc4cc3[nH]2)cc1 587165353 RUKWPNARFZKKHT-UHFFFAOYSA-N 334.379 4.974 0 1 EJAF CCC[C@@]1(c2c[nH]c3ccccc23)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587437843 KFVNZPOAGMBKBN-OPAMFIHVSA-N 347.414 4.620 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CC)(c1c(F)cccc1F)CC2=O 587467217 RLRSLLWUOWIIPC-HXUWFJFHSA-N 346.373 4.894 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CC(C)C)(c1cccnc1)CC2=O 587491982 VMBSEJDHWGDQQM-NRFANRHFSA-N 339.435 4.647 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1csc(Cl)c1)CC2=O 587495188 PRUANPCUKUREOL-QGZVFWFLSA-N 336.840 4.940 0 1 EJAF O=C1CC2(CCc3ccccc3CC2)Oc2c1ccc1c2CCCC1 587527434 WAIGYKGGLWSHFN-UHFFFAOYSA-N 332.443 4.848 0 1 EJAF O=C(c1c(-c2ccco2)[nH]c2cc(Cl)c(F)cc12)C(F)(F)F 587630116 SLOZKAXUCLCQOL-UHFFFAOYSA-N 331.652 4.965 0 1 EJAF CCC(C)(C)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587812391 QMRCMYXJMORPCL-QFYYESIMSA-N 328.269 4.774 0 1 EJAF O=C(c1cccc(Cl)c1Cl)n1nc2cc1Oc1ccc(F)cc1-2 587874162 RAVBSOAIGPMBRI-UHFFFAOYSA-N 349.148 4.790 0 1 EJAF Cc1cc(C)n(C[C@@H](C)c2nc(-c3ccc(F)c(F)c3)cs2)n1 587922714 XMHMPMUCENJYIU-SNVBAGLBSA-N 333.407 4.705 0 1 EJAF COc1ccc2c(c1)C[C@H](c1nc3cc(Cl)c(F)cc3[nH]1)CC2 587938008 PSWNTRLAAQYBRG-LLVKDONJSA-N 330.790 4.637 0 1 EJAF Clc1ccc2nc([C@H](Cc3ccccc3)c3ccccc3)[nH]c2n1 587955683 KRHVGRGYUYZFFF-MRXNPFEDSA-N 333.822 4.986 0 1 EJAF C[C@@]1(C2CCCCC2)NC2(CC2)Cc2ccc(Br)cc21 961617335 UZFSSBMAMNMSSG-KRWDZBQOSA-N 334.301 4.923 0 1 EJAF CCC[C@@]1(c2ccc(C)cc2)NCCc2cnc3c(OC)cccc3c21 963054405 IPLBASFAOZMEHF-QHCPKHFHSA-N 346.474 4.741 0 1 EJAF Cc1ccc([C@@H]2c3c(n[nH]c3C(C)C)C(=O)N2c2ccccc2)cc1 199730194 GCJGUGHUZPTLMM-HXUWFJFHSA-N 331.419 4.591 0 3 EJAF CC(C)CCNC(=O)c1cccnc1SCc1ccccc1Cl 223636 KQOCZRZMYGZBOT-UHFFFAOYSA-N 348.899 4.803 0 1 EJAF Cc1cc2c(cc3c(SCc4ccc(Cl)cc4)nncn32)o1 6894062 WWMCACIKOACJAP-UHFFFAOYSA-N 329.812 4.730 0 1 EJAF O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)c1cccc(F)c1 7578615 OCDAIOTULIINEX-UHFFFAOYSA-N 348.786 4.504 0 1 EJAF C[C@@H]1c2ccccc2C=C(N2CCN(C)CC2)c2cc(Cl)ccc21 26378863 ASIRPKXJTMFOPA-OAHLLOKOSA-N 338.882 4.551 0 1 EJAF CC(C)(C)c1ccc(CCNC(=O)Nc2cccc3cnccc23)cc1 26826541 ZTEQQXUKAPWZKO-UHFFFAOYSA-N 347.462 4.897 0 1 EJAF O=C(CCCCCCc1ccccc1)c1ccc(-c2ccccn2)nn1 40917446 RGPISBFEINEBSB-UHFFFAOYSA-N 345.446 4.915 0 1 EJAF CC(=O)Nc1nc(/C=C/c2ccccc2)cc(/C=C/c2ccccc2)n1 66104695 IIPPXQVYHRFPCJ-QUMQEAAQSA-N 341.414 4.776 0 1 EJAF C[C@H](C(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 299881392 NXUKXLFHUUSMLL-SQVVBNFBSA-N 346.511 4.935 0 1 EJAF COc1cccc(-n2cnc3cc(NCCc4ccccc4)ccc32)c1 473099298 FLGBYZYODHUTCB-UHFFFAOYSA-N 343.430 4.689 0 1 EJAF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc(O)ccc3[nH]2)cc1 586880061 MCPFQKJXYFFIBR-UHFFFAOYSA-N 344.370 4.609 0 1 EJAF Cc1nc(-c2c[nH]cc2-c2nc3cc(Cl)cc(F)c3[nH]2)cs1 587021916 TVQVPZSJHZLYEP-UHFFFAOYSA-N 332.791 4.782 0 1 EJAF CCCc1c(C(C)=O)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587099653 QUZLXYXZTMNPFW-UHFFFAOYSA-N 329.399 4.910 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc3ccccc3cn1)CC2=O 587488279 INRNRQNOTXKDEX-QFIPXVFZSA-N 347.414 4.774 0 1 EJAF COc1ccc(Cl)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587504880 IPHUDVAJTXPGCW-LJQANCHMSA-N 342.822 4.934 0 1 EJAF Cc1cc(C)c2nc(-n3ncc4ccc(Cl)cc4c3=O)cc(C)c2c1 587653550 YHXBRYYIMPOWHC-UHFFFAOYSA-N 349.821 4.513 0 1 EJAF CC[C@@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813960 RHIHEZNLGWLALR-SGTLLEGYSA-N 348.259 4.776 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC(C)(C)C2)N1 587824587 XPOORUMRTXWQQH-QFYYESIMSA-N 326.253 4.528 0 1 EJAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2ccc(SC)cc2[nH]1 587926529 HYYDFSZLFQMOHI-CQSZACIVSA-N 342.464 4.844 0 1 EJAF Brc1ccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2c1 587961630 SOQMMXURBZOCLL-JSGCOSHPSA-N 327.225 4.672 0 1 EJAF CN(CCc1ccccc1)c1cc2c(c3c1ccn3C)[C@H]1CC[C@H]2O1 195466770 JHDCXRRGFDEQSP-WOJBJXKFSA-N 332.447 4.763 0 3 EJAF CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)on1 3833974 AURAQYYVUVMTGJ-UHFFFAOYSA-N 328.199 4.923 0 1 EJAF Clc1ccc2c(NC[C@@H]3CCCN4CCCC[C@H]34)ccnc2c1 5519359 WIDHQBLDUCVKSN-IFXJQAMLSA-N 329.875 4.565 0 1 EJAF C[C@]12CC=C(CC(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 13408493 ZMIHCYKKQDEVNI-QPQISGKWSA-N 330.468 4.609 0 1 EJAF biogenic Cc1cc(N)c2cc(NC(=O)c3ccc4ccccc4c3)ccc2n1 13448045 NHHXKPVASDNEHN-UHFFFAOYSA-N 327.387 4.531 0 1 EJAF C[C@@H](CC[C@]1(C)C2=CCC[C@@](C)(C(=O)O)[C@@H]2CC[C@@H]1C)CC(=O)O 15266621 RGUIVLSKJWVPDX-XAZWDOJMSA-N 336.472 4.741 0 1 EJAF endogenous,in-man CN1CCC[C@H]1COc1cncc(-c2ccc(Cl)cc2Cl)c1 27712075 WAQCQCZXLRJXOS-AWEZNQCLSA-N 337.250 4.528 0 1 EJAF Cc1ccccc1CNC(=O)c1ccc(-c2ccc(Cl)cc2)o1 28972762 VKVGXZVKRLBKHA-UHFFFAOYSA-N 325.795 4.838 0 1 EJAF Cc1ccccc1-c1nc(NCC2CC2)ncc1-c1nc(C)c(C)o1 82177309 ULKIOCGDNFPWMC-UHFFFAOYSA-N 334.423 4.546 0 1 EJAF COc1cccc(Nc2cc(C(C)(C)C)nc(-c3ccccn3)n2)c1 84688276 FZHDNIUGIOPXEN-UHFFFAOYSA-N 334.423 4.588 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1[C@H](O)CC(C)=C[C@@H]21 95618764 DJCKLUPKZRLTPE-VPWXQRGCSA-N 330.468 4.707 0 1 EJAF world CCCOc1ccc(C(=O)Nc2cccc(Nc3ccccc3)n2)cc1 96273388 KLPIXGQBMWTNER-UHFFFAOYSA-N 347.418 4.866 0 1 EJAF C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCc1ccccc1 100640237 NJUNEVWBOUTAKR-MQNAVGNWSA-N 335.491 4.549 0 1 EJAF CC1=CC[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O 238752062 LQOQUVKDAZZZJV-QBSBYYDBSA-N 336.472 4.741 0 1 EJAF Cc1ccc(-c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)c(F)c1 587146806 XHGTYSBLXMEFLT-UHFFFAOYSA-N 332.382 4.509 0 1 EJAF Nc1ccccc1-c1ccc(-c2nc3c(F)c(F)c(F)cc3[nH]2)cc1 587251044 XFZFTPCVBYLMQC-UHFFFAOYSA-N 339.320 4.896 0 1 EJAF O=C1C[C@H](c2cc3ccccc3cn2)Oc2c1ccc1c2CCCC1 587513252 BQUHCXMYCHXGQA-OAQYLSRUSA-N 329.399 4.820 0 1 EJAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1CCC(F)(F)F 587621367 CDTKRCUDLOVRHH-UHFFFAOYSA-N 346.150 4.610 0 1 EJAF CC(C)(C)OC(=O)Nc1c(Cc2ccncc2)[nH]c2cccc(F)c12 587635818 TXNVACVAHQFCRV-UHFFFAOYSA-N 341.386 4.640 0 1 EJAF CC[C@]1(C(C)(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815286 ZRIMPKDFNYGCHW-QFYYESIMSA-N 328.269 4.774 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCC(C)(C)CC2)N1 587817363 KTFUUCODCHXFAL-LLVKDONJSA-N 340.280 4.918 0 1 EJAF CC(=O)c1c2c(cc3c1CC1(Cc4cc5c(cc4C1)CCC5)C3)CCC2 1855689 AEGHODTXQFEWBM-UHFFFAOYSA-N 342.482 4.750 0 1 EJAF CCCN(CCCc1ccc(O)cc1)CCc1ccc(Cl)c(O)c1 13730717 LAZITDORYYQLST-UHFFFAOYSA-N 347.886 4.639 0 1 EJAF Cc1ccc(CN2CCC([C@@H]3CCc4ccccc4C3=O)CC2)cc1 13734294 UDLOEFIJNKLNAS-QFIPXVFZSA-N 333.475 4.652 0 1 EJAF C[C@@H](C(=O)Nc1ccc([C@@H]2CCCNC2)cc1)c1cccc(Cl)c1 117728117 LRXIKLKVAKSVPP-RHSMWYFYSA-N 342.870 4.549 0 1 EJAF Fc1c(Br)ccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12 586886074 ZKWVTDDQIFIPOB-BHGXRVDKSA-N 349.247 4.932 0 1 EJAF COc1ccc2nc(-c3nc4c(C)c(Cl)ccc4[nH]3)sc2c1 587034914 JKIKUUATXSKVAE-UHFFFAOYSA-N 329.812 4.810 0 1 EJAF Cc1cnc2[nH]c([C@H](Nc3ccccc3)c3ccccc3F)nc2c1 587148393 CNSXGBJMRNNAJO-GOSISDBHSA-N 332.382 4.607 0 1 EJAF COc1cc2c3c(c1)O[C@]1(CCC[C@H](Cc4ccccc4)C1)[C@@H](C2)C3=O 587446880 HJRLQPUJCHRMQP-ICPLQIHGSA-N 348.442 4.614 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1c(C)cc(OC)cc1C)CC2=O 587478936 LCDSLSSQDBDJJJ-IBGZPJMESA-N 340.419 4.677 0 1 EJAF CCOc1ccc(OCC)c(-c2nc3ccc(C(C)(C)C)nc3[nH]2)c1 587778123 JTWWPSOTIOPQPN-UHFFFAOYSA-N 339.439 4.720 0 1 EJAF Oc1ccc(C[C@H]2COC[C@@H]2Cc2ccc(Cl)c(Cl)c2)cc1 1772635711 PWHRCINLTNTFPC-GJZGRUSLSA-N 337.246 4.747 0 1 EJAF CN(C/C=C/c1ccc(C(C)(C)C)cc1)Cc1ccc2c(c1)OCO2 1857538080 UROQIZIZPZUILK-AATRIKPKSA-N 337.463 4.858 0 1 EJAF CC(C)C(=O)c1c(O)c2c(c3c1OC(C)(C)C=C3)OC(C)(C)C=C2 1857612444 IYGYVZUJBDXBOC-UHFFFAOYSA-N 328.408 4.599 0 1 EJAF CCc1ccc([C@@H](O)c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)cc1 61907299 MRRYNNPMFGTIES-QGZVFWFLSA-N 346.352 4.740 0 3 EJAF CCNC(=O)c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@H](c1ccccc1)N2 12629470 YZLBMKFWNDFUGQ-VUGDJXFHSA-N 346.474 4.733 0 1 EJAF COCCn1c(-c2ccncc2)c(-c2ccc(F)cc2)c2ncccc21 13528369 PKXRTJILDWEMOT-UHFFFAOYSA-N 347.393 4.551 0 1 EJAF CCCn1ncc(-c2ccnc(N[C@@H]3CCCc4ccccc43)n2)c1C 20454217 OWQSPYVJCXICBI-LJQANCHMSA-N 347.466 4.548 0 1 EJAF Cc1ccccc1NC(=S)N[C@@H]1CC(C)(C)Oc2ccc(F)cc21 40395030 VVUQNMXXMOEZOZ-MRXNPFEDSA-N 344.455 4.723 0 1 EJAF CC(=O)Oc1ccc2cc1Oc1ccc(cc1)CCC(=O)CCCC2 45391059 AIFSFJJWXGVTIU-UHFFFAOYSA-N 338.403 4.632 0 1 EJAF Cc1nc(-c2cnc(NC3CCCC3)nc2-c2ccccc2)oc1C 82219594 QXTPAKDDRICKMF-UHFFFAOYSA-N 334.423 4.770 0 1 EJAF Oc1ccc(/C=C/c2ccc3c(Cl)cc(Cl)c(O)c3n2)c(O)c1 95557823 JJCCANXLPCPJRW-HNQUOIGGSA-N 348.185 4.829 0 1 EJAF O=C(O)C[C@@H](CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 95579321 GGOGHNQSQDOATI-CYBMUJFWSA-N 337.202 4.825 0 1 EJAF Clc1ccc(C2(OCc3ccccc3)C[C@@H]3CC[C@@H](C2)N3)cc1 101300615 AOYZUVNFURCEGH-OALUTQOASA-N 327.855 4.667 0 1 EJAF Fc1c(Cl)cc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2c1F 586888781 YJDTUFCVZFHXII-BBATYDOGSA-N 330.765 4.866 0 1 EJAF CC[C@H]1OCCC[C@@H]1c1nc2ccc(SC(F)(F)F)cc2[nH]1 586910282 HOVZJWAXBQSWOK-GXFFZTMASA-N 330.375 4.847 0 1 EJAF CCc1c(CC(C)C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586991184 LRSSBHIFFULTPC-UHFFFAOYSA-N 331.415 4.913 0 1 EJAF Cc1cnc(Cl)c2[nH]c(C3(Cc4ccc(Cl)cc4)CC3)nc12 587074126 SXKZUFIVMXEDES-UHFFFAOYSA-N 332.234 4.847 0 1 EJAF Clc1ccc(-c2nc3c(Br)cccc3[nH]2)nc1Cl 587083900 BRLQHYBSSYUWMH-UHFFFAOYSA-N 343.011 4.694 0 1 EJAF Cc1cnc(Cl)c2[nH]c(-c3cc(Cl)nc4ccccc34)nc12 587085130 LHBWJJOEYVVMFG-UHFFFAOYSA-N 329.190 4.788 0 1 EJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3cc(F)cc(Br)c3[nH]2)c1 587161397 NHPOGSILJPQADR-RYUDHWBXSA-N 349.178 4.875 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(C1(c4ccccc4)CCCC1)[C@@H](C2)C3=O 587444819 HCYILWNWIMIJCT-PGRDOPGGSA-N 348.442 4.713 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(CCC[C@H](c4ccccc4)C1)[C@@H](C2)C3=O 587446767 FQIJRYWNPYGLCA-LZFQIVBZSA-N 334.415 4.539 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cc(F)ccc2C[C@H]1C 587472611 RZTFCSRBSUNOMR-XUSGNXJCSA-N 340.394 4.537 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](c1ncccc1C)(C(C)C)CC2=O 587483963 FSGQLELVSZSSEK-OAQYLSRUSA-N 339.435 4.565 0 1 EJAF Cc1ncc(Cl)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587500354 OEEPNNPQFYXTHS-SFHVURJKSA-N 327.811 4.629 0 1 EJAF O=C1C[C@@](Cc2ccccc2)(C(F)F)Oc2c1ccc1c2CCCC1 587508208 TXKQJJAKSISFQW-NRFANRHFSA-N 342.385 4.777 0 1 EJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc2c(c1)C=C2 587601457 GFHAYBGFTVIQEQ-UGKGYDQZSA-N 342.350 4.579 0 1 EJAF Cc1ccc2c(ccc3nc(COC/C=C/c4ccccc4)[nH]c32)n1 587781517 WACQWSKIDWYKTC-VMPITWQZSA-N 329.403 4.650 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC2(C)C)N1 587818098 BQGUPYPBRWXWDL-QFYYESIMSA-N 326.253 4.528 0 1 EJAF Cc1ccc2cc(-c3cn4nc(C(F)(F)Cl)sc4n3)oc2c1 653760003 ARJOSFSYNMJURR-UHFFFAOYSA-N 339.754 4.801 0 1 EJAF Fc1ccc(Nc2nc(NCc3ccccc3)c3cccnc3n2)cc1 1772576757 QWGFKQDETVDXEI-UHFFFAOYSA-N 345.381 4.520 0 1 EJAF CCc1nc(Nc2ccc(OC)cc2)c2c3c(sc2n1)CCCC3 1772639098 FHERGCMAYITUAR-UHFFFAOYSA-N 339.464 4.885 0 1 EJAF CCn1c(C(=O)NCCCc2ccccc2)cc2sc(Cl)cc21 6804714 XOSVRMVQEXAVHR-UHFFFAOYSA-N 346.883 4.739 0 1 EJAF O=C(O)c1cccc(OCCC2c3ccccc3-c3ccccc32)c1 13741276 SKCBYKRMSSBHMN-UHFFFAOYSA-N 330.383 4.966 0 1 EJAF CC(=O)N1N=C(c2ccccc2)C[C@H]1c1cccc(Cl)c1Cl 66077723 XGOAAJSDZVVRNG-INIZCTEOSA-N 333.218 4.691 0 1 EJAF CC1(C)[C@H]2CC[C@@H](CNc3cc(Oc4cccc(F)c4)ncn3)[C@@H]1C2 82067356 SPRYNMUGGOWIFU-ZQIUZPCESA-N 341.430 4.892 0 1 EJAF Clc1ccc(Nc2nc3ncccc3n2Cc2ccccc2)cc1 84742476 UKXVIVUYDDFOQZ-UHFFFAOYSA-N 334.810 4.877 0 1 EJAF C[C@]1(O)CC[C@H]2[C@@H]1C[C@@H](C1=CCC[C@@H]3CCCC[C@H]13)CC[C@@]2(C)O 85549836 LABNOKXCPAJZGI-OAUGPMCWSA-N 332.528 4.841 0 1 EJAF biogenic,in-vitro CCOC(=O)C1=C(C)Oc2ccc3ccccc3c2[C@@H]1c1ccco1 103232742 LKJCEWDETAYAHH-HXUWFJFHSA-N 334.371 4.794 0 1 EJAF COc1cccc(N[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccco2)c1 218299637 OPOYUFLTGBKGJZ-HXUWFJFHSA-N 346.386 4.806 0 1 EJAF CCOC(=O)[C@H](CC)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587108238 XTOIKYQQPKUYEX-CYBMUJFWSA-N 345.398 4.503 0 1 EJAF FC(F)(F)c1nc2ccncc2cc1-c1nc2ccc(Cl)cc2[nH]1 587116434 WYQPQODSRZTVQW-UHFFFAOYSA-N 348.715 4.845 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(Cl)CCC2)N1 587706199 PDHBGTCJMRPDBQ-RFAUZJTJSA-N 344.655 4.624 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](/C=C/c2ccccc2)N1 587822108 ZZVLHICPWBIOCZ-KBKKWDIXSA-N 346.243 4.877 0 1 EJAF CC[C@]1(Cc2nc3ccc(C(C)=O)cc3[nH]2)CC(=O)c2ccccc2C1 587959001 BDYKRTSRJBRJEI-JOCHJYFZSA-N 346.430 4.534 0 1 EJAF CCCC(=O)c1ccc(CCC)cc1NC(=O)c1ccccc1O 2356759943 LWZVXWCQAQDXPK-UHFFFAOYSA-N 325.408 4.580 0 1 EJAF C[C@@H]1CCSC(N(C(=O)N(C)c2ccccc2)c2ccccc2)=N1 5811954 SXXAUDGOZGWCAA-OAHLLOKOSA-N 339.464 4.631 0 1 EJAF CCCCC/C=C\C/C=C\C/C=C\CCCCCOC(CO)CO 13479525 WHZYJQWKWJKLQY-QNEBEIHSSA-N 338.532 4.946 0 1 EJAF C[C@H](C1=C(CCN(C)C)Cc2cc(Cl)ccc21)c1ccccn1 13493467 RPUXCIYWJSVFFV-AWEZNQCLSA-N 326.871 4.800 0 1 EJAF CC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(F)cc1 45259063 VBHXQBLWWZAUIA-UHFFFAOYSA-N 339.410 4.953 0 1 EJAF Cc1ccc(-c2cc3c(-c4ccc([S@@](C)=O)cc4)coc3cn2)o1 45303257 QMCQYQXFDHUKGW-DEOSSOPVSA-N 337.400 4.801 0 1 EJAF CC(=O)N1N=C(c2ccc(C)cc2)O[C@H]1c1ccc(Cl)cc1Cl 72178783 JKWAACBSAWKXEA-KRWDZBQOSA-N 349.217 4.541 0 1 EJAF CC(=O)N(Cc1cccnc1)c1ccc(-c2ccc(F)cc2)cc1F 96937916 CWZYIVSBZLEQJK-UHFFFAOYSA-N 338.357 4.580 0 1 EJAF CC[C@]1(C(=O)NCCCc2ccc(Cl)cc2)[C@H](C)C1(Cl)Cl 103295421 IWFOBBYEAXNELF-XHDPSFHLSA-N 348.701 4.609 0 1 EJAF CCC(=O)N[C@@H]1CCCc2c(-c3ccc(C(F)(F)F)cc3)cncc21 205707036 XZFMYCUAAFYWPO-QGZVFWFLSA-N 348.368 4.671 0 1 EJAF FC1(F)Oc2cc3nc(-c4c(Cl)[nH]c5ccccc45)[nH]c3cc2O1 587086996 GHHUSNARSLCIID-UHFFFAOYSA-N 347.708 4.686 0 1 EJAF Cc1ccc(/C=C/c2nc3ccc(Br)cc3[nH]2)cc1F 587146783 WKHJVXGQJRYEDT-QPJJXVBHSA-N 331.188 4.943 0 1 EJAF C[C@]1(c2cc(F)cnc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587508760 QKFKGPDIKVBBDF-LJQANCHMSA-N 345.801 4.634 0 1 EJAF Cc1cccc(C)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601138 FAPKCFYJYJYBQN-SIKLNZKXSA-N 346.382 4.712 0 1 EJAF Fc1ccc(-c2[nH]c3cc(Cl)c(F)cc3c2-n2ccnc2)cc1 587630814 QIGTWBXDQYFHCW-UHFFFAOYSA-N 329.737 4.952 0 1 EJAF CC[C@H](C)c1nc2c(Br)ccc(Br)c2[nH]1 587956809 WTRMWPKIUMRHFN-LURJTMIESA-N 332.039 4.601 0 1 EJAF FC(F)(F)c1ncc2nc(/C=C\c3cccc4ccccc34)nc-2[nH]1 587969978 XIKUDWVMODZSRW-HJWRWDBZSA-N 340.308 4.647 0 1 EJAF CC1(N)CCN(c2nc(-c3cccc(-c4ccccc4)c3)cs2)CC1 1772622769 WGFBEROSNRUMDE-UHFFFAOYSA-N 349.503 4.795 0 1 EJAF CC[C@@H]1CN2CC[C@H]1C[C@H]2CNCc1ccc(-c2ccccc2)cc1 2356305900 RTPVGQWZNXAHQL-OIBXWCBGSA-N 334.507 4.564 0 1 EJAF CC[C@@H]1C(=O)C[C@H]2CCN(CCCc3ccccc3)[C@H]3CCC[C@@H]1[C@@H]32 206955500 BOTYNXHGLYNRMF-KPUUQYQLSA-N 339.523 4.725 0 3 EJAF CC(C)c1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2 13779455 OAUHUDOIVTUQCC-UHFFFAOYSA-N 349.356 4.818 0 1 EJAF CC(C)=CCC/C(C)=C/CNCCNC1[C@H]2CC3C[C@H]1CC(F)(C3)C2 101857412 MUTVTJGHNILCPA-OVBOUOSKSA-N 348.550 4.775 0 1 EJAF C/C(=C/COC(=O)CC(C)C)CC/C=C(\C)COC(=O)CC(C)C 212397849 JEJKMYCLMRJPPT-HCKUEKJXSA-N 338.488 4.838 0 1 EJAF O=C(c1cnc(Nc2ccc(O)cc2F)s1)c1ccccc1Cl 473132734 VMXSEPFINSQWTF-UHFFFAOYSA-N 348.786 4.616 0 1 EJAF Cc1ccc([C@@H](C)[C@H](O)c2nc3ccc4nc(C)ccc4c3[nH]2)cc1 586891884 REGHDVWGTILYHC-VLIAUNLRSA-N 331.419 4.565 0 1 EJAF Cc1nc(-c2ccccc2)sc1Cc1nc2cc(Cl)cnc2[nH]1 587010829 DEXJNMIPNDNQBM-UHFFFAOYSA-N 340.839 4.634 0 1 EJAF FC(F)(F)c1cc2nc(C(F)(F)c3ccccn3)[nH]c2cc1Cl 587090852 ZXMOMDTWEJUYRB-UHFFFAOYSA-N 347.674 4.770 0 1 EJAF Fc1ccc2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)[nH]c2c1 587112498 NKKRVFDXSJUUGT-UHFFFAOYSA-N 331.272 4.936 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1cc(C(F)(F)F)ccc1C)[C@@H](C2)C3=O 587419468 GHFXGQRXMPWVHM-KSSFIOAISA-N 348.320 4.511 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1c[nH]c3c(C)cccc13)CC2=O 587478759 BORXMRYDRPOZMK-LJQANCHMSA-N 335.403 4.841 0 1 EJAF COc1cc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)ccc1F 587506005 NHPZQWONUILJOI-NRFANRHFSA-N 340.394 4.594 0 1 EJAF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)Nc1ccc(Cl)cn1 587624747 UFFWNDIHGBADES-UHFFFAOYSA-N 334.206 4.739 0 1 EJAF Cc1[nH]c2cc(F)ccc2c1C(=O)c1ccc(Br)cc1 587632987 UUGMJRWWKGWJIW-UHFFFAOYSA-N 332.172 4.609 0 1 EJAF Cc1cc(F)c2[nH]c(-c3cc(OCc4ccccc4)ccc3O)nc2c1 587781741 CGHRZMOWPSTCAZ-UHFFFAOYSA-N 348.377 4.962 0 1 EJAF COc1cccc(C)c1-c1nc2cc(C)cc(Br)c2[nH]1 587786471 LNQVBKBMTBZBOH-UHFFFAOYSA-N 331.213 4.618 0 1 EJAF O=C(c1ccc(C(F)(F)F)cc1)n1nc2cc1Oc1ccc(F)cc1-2 587874339 VTCLNFKAPSNJDA-UHFFFAOYSA-N 348.255 4.502 0 1 EJAF Cc1cc(C)c2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)[nH]c2c1 1772651167 WFMZZPZNPYSECI-UHFFFAOYSA-N 336.479 4.731 0 1 EJAF Cc1nc2ccccc2c(-c2ccoc2)c1[C@@H](OC(C)(C)C)C(=O)O 1857772986 AMSIBKDFJRDLQP-GOSISDBHSA-N 339.391 4.744 0 1 EJAF CC(C)C[C@H](C(=O)c1ccc(OCCN(C)C)cc1)c1ccccc1 1911581499 DHUAODNPISAOIX-NRFANRHFSA-N 339.479 4.640 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)[C@@H](O)[C@H]21 2356336428 KQQMZTULVOWZJR-MOXGXCLJSA-N 330.468 4.707 0 1 EJAF CC(=O)OC(C)(C)C(=O)NC1(C)CCC(C(C)=CC=CC(C)C)CC1 2356503428 HOKPGIWFTAJICF-UHFFFAOYSA-N 349.515 4.552 0 1 EJAF CC[C@H](C)CNC(=O)c1oc(=O)c2ccccc2c1-c1ccc(C)cc1 201441819 RXUAXCFYNZRFMJ-AWEZNQCLSA-N 349.430 4.544 0 3 EJAF Nc1ccc([C@@H](c2c[nH]cc2-c2ccc(Cl)cc2)n2ccnc2)cc1 5933449 CLXCDAGFVFMNSV-FQEVSTJZSA-N 348.837 4.752 0 1 EJAF Fc1ccc(-c2cn3nc(Cc4ccc(Cl)cc4)sc3n2)cc1 71295463 SBFKGOXGSIXPCM-UHFFFAOYSA-N 343.814 4.841 0 1 EJAF Cc1nc(-c2c[nH]cc2-c2nc3cc(Cl)cc(C)c3[nH]2)cs1 587022038 SXXMITZXFIPAIR-UHFFFAOYSA-N 328.828 4.952 0 1 EJAF COc1cc(F)ccc1-c1cccc(Cc2nc3cncc(C)c3[nH]2)c1 587159191 LYMLLBJHPOZKQS-UHFFFAOYSA-N 347.393 4.672 0 1 EJAF CC(=O)N[C@@H](Cc1nc2cccc(C(C)(C)C)c2[nH]1)c1ccc(C)cc1 587216581 GCZPVJOSODRKFB-IBGZPJMESA-N 349.478 4.589 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(Cl)sc1Cl)O2 587410714 OOQTUSFPKHHZPP-HNNXBMFYSA-N 342.247 4.826 0 1 EJAF CCc1ccc2oc([C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2c1 587415051 YFAWCUMOYYAJHC-NRFANRHFSA-N 335.403 4.766 0 1 EJAF CC[C@]1(c2ccc(O)c(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587507549 RDBNIZQLMZQUMW-OAQYLSRUSA-N 340.394 4.681 0 1 EJAF Cn1c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc2cc(F)ccc21 587510021 UEOJGUXSCIZIDE-NRFANRHFSA-N 349.405 4.903 0 1 EJAF CC[C@@H]1CCCC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587604963 WKIDDVAWSHDTAR-IBZMOEQTSA-N 338.403 4.693 0 1 EJAF CCCC[C@]1(CC)N[C@H](C)Cc2cc(Br)c(F)cc21 587811531 GPQPVCSWWYEUMV-BZNIZROVSA-N 328.269 4.918 0 1 EJAF C=Cc1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587821722 XFTVYBPEDPGBRH-BBATYDOGSA-N 346.243 4.855 0 1 EJAF CN(C)Cc1csc([C@H]2NCCc3cc(-c4ccccc4)ccc32)c1 962666578 NCBYLOKCXOWWOL-QFIPXVFZSA-N 348.515 4.712 0 1 EJAF CN(CC1CCCCC1)C1CCC2(CC1)OCCc1ccccc12 1857567129 FCXSSMKUWDTUIH-UHFFFAOYSA-N 327.512 4.909 0 1 EJAF COc1cc2c(cc1CCC(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2 1857630691 WIQKDAPELCSUPD-FQEVSTJZSA-N 340.419 4.696 0 1 EJAF O=C(c1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1)C1CC1 13517725 OGEYZCGZDWFEKU-UHFFFAOYSA-N 349.474 4.844 0 1 EJAF COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1S2 28643047 IOQGJGXQSJIUOX-PJQZNRQZSA-N 331.264 4.534 0 1 EJAF Fc1cccc(Oc2cc(NCc3ccc(Cl)cc3)ncn2)c1 33993640 RSYMATGCOSTBAZ-UHFFFAOYSA-N 329.762 4.674 0 1 EJAF O=Cc1ccc(OCCCCCCCOc2ccc(C=O)cc2)cc1 39137430 VHWOLFDHOAYODN-UHFFFAOYSA-N 340.419 4.720 0 1 EJAF Cc1nc(CNc2ncnc3ccc(-c4ccoc4C)cc23)cs1 64705090 DIGAYSPVPHUVSQ-UHFFFAOYSA-N 336.420 4.575 0 1 EJAF CCCOc1ccc(-c2nc(CNC3CCCCCC3)co2)cc1 72180459 UEHIMRXYGNBZDM-UHFFFAOYSA-N 328.456 4.943 0 1 EJAF CCOc1cccc(-c2nc(CNC[C@@H](C)c3ccccc3)co2)c1 72184865 DYUMXMZVUDSUDZ-MRXNPFEDSA-N 336.435 4.634 0 1 EJAF CCOc1ccc(-c2cc(=O)c3cc(C)c(C)cc3o2)cc1OCC 73293584 RKDLILBDIIMYOW-UHFFFAOYSA-N 338.403 4.874 0 1 EJAF CCOC[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C 147200049 VCVWXKKWDOJNIT-QDEZUTFSSA-N 328.283 4.596 0 1 EJAF in-man CC[C@@H]1OCCC[C@@H]1c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 586908814 DIIFHORFOOOEEU-SDBXPKJASA-N 332.753 4.908 0 1 EJAF CCc1ccc(-c2nc(-c3nc4ccc(C(=O)O)cc4[nH]3)cs2)cc1 587016507 XDHFFCKJMZZFRQ-UHFFFAOYSA-N 349.415 4.614 0 1 EJAF COc1cc(-c2nc3cccc(C(C)(C)C)c3[nH]2)cc(Cl)c1O 587045888 IJKQXOOMRYRVAP-UHFFFAOYSA-N 330.815 4.895 0 1 EJAF O=C1c2ccccc2-c2cc(-c3ccc(F)cn3)nc3cccc1c23 587104198 OSHGUBBIOUOOBQ-UHFFFAOYSA-N 326.330 4.647 0 1 EJAF FC(F)Oc1ccc(-c2nc3c(C(F)(F)F)cccc3[nH]2)cc1 587130789 REZXQAYQMQQHPB-UHFFFAOYSA-N 328.240 4.850 0 1 EJAF Cc1nc2cccc3c2c(c1C1CCOCC1)-c1ccccc1C3=O 587209734 UGKQQPJXTWTCIP-UHFFFAOYSA-N 329.399 4.649 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](CCc1ccc(C(C)(C)C)cc1)O2 587406815 VPVGMSFCQXULQB-QGZVFWFLSA-N 337.463 4.841 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(Cc1ccc(Cl)cc1)CC2=O 587461994 MGXCWZHKEUJWMX-HXUWFJFHSA-N 344.838 4.965 0 1 EJAF O=C1C[C@@H](c2cc3ccccc3nc2O)Oc2c1ccc1c2CCCC1 587528379 YJWCYJOFHMQRMH-FQEVSTJZSA-N 345.398 4.526 0 1 EJAF CC(C)CC[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600332 ODUZVTVFSQLLKD-FXAWDEMLSA-N 326.392 4.549 0 1 EJAF CCOC(=O)/C(=C/N(C)C)c1[nH]c2ccc([C@H](C)CC)cc2c1CC 587640426 AFYDVWNVJHOOMH-QFGUUYLXSA-N 342.483 4.709 0 1 EJAF COC1([C@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)CCCCC1 962694581 CFHSGYJDIPDPPG-DNVCBOLYSA-N 349.515 4.580 0 1 EJAF COc1ccc2c(c1)[C@H](c1ccc(F)c(F)c1Cl)N[C@H]1CC[C@H]21 962990176 BETQUUUXWZGJRS-PSZVPEGOSA-N 335.781 4.565 0 1 EJAF COc1ccc(-c2[nH]nc3ncc(-c4ccc(C)cc4)cc23)cc1OC 1857547133 MEZBNKHQTZWGLU-UHFFFAOYSA-N 345.402 4.618 0 1 EJAF COc1ccc2nc3c(c(-c4ccccc4)c2n1)COc1ccccc1-3 1857556542 JSCPUPXNEHGNHM-UHFFFAOYSA-N 340.382 4.865 0 1 EJAF NC(=S)c1cccc(-c2cc(CCC(F)F)c3cc[nH]c3c2)c1 1857621070 BHTWQNAJGVABCM-UHFFFAOYSA-N 330.403 4.667 0 1 EJAF CC(=O)O[C@]1(CO)C[C@@]23CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@H]2CC[C@H]1C3 2356440699 MABCYTNXYSHQPI-OMCWFXPWSA-N 348.527 4.713 0 1 EJAF CCC(=O)c1ccc(Nc2cc(C)nc3ccc4[nH]cnc4c23)cc1 39214877 YXFAWTUYGQUDKE-UHFFFAOYSA-N 330.391 4.756 0 1 EJAF CC[C@@H](C)[C@H](N)c1nc2ccccc2n1Cc1ccc(Cl)cc1 72117152 QNHVQJNDXQZNAG-ACJLOTCBSA-N 327.859 4.784 0 1 EJAF Cc1cccc([C@@H](C)Nc2ncnc3[nH]c(-c4ccc(O)cc4)cc23)c1 73169542 COSOLTZPQMSGJG-CQSZACIVSA-N 344.418 4.812 0 1 EJAF Cc1cccc(NC(=O)Nc2ccc(-c3ccnc4nc[nH]c34)cc2)c1 73257616 GQSDFZXXEZBDPP-UHFFFAOYSA-N 343.390 4.577 0 1 EJAF CCCCN(c1ccc(OC)cc1)c1nc(C)nc2oc(C)cc12 169327691 FPTCDUYOZYIIST-UHFFFAOYSA-N 325.412 4.786 0 1 EJAF O=Nc1c([C@H]2C(=O)Nc3cc(Cl)c(Cl)cc32)[nH]c2ccccc12 169685112 IPXGISYXWHSREN-ZDUSSCGKSA-N 346.173 4.957 0 1 EJAF Cc1cc(C)c2[nH]c(-c3nc(Br)ccc3Cl)nc2c1 587004913 CZMHDMCROAQNDH-UHFFFAOYSA-N 336.620 4.658 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1csc3c1CCCC3)CC2=O 587494209 JFCVUPYVLXDUFO-SFHVURJKSA-N 342.460 4.992 0 1 EJAF CC(C)(C)[C@H]1C[C@@]2(CS1)CC(=O)c1ccc3c(c1O2)CCCC3 587538626 QIJTWKDYTHHFDU-YLJYHZDGSA-N 330.493 4.821 0 1 EJAF Cc1cc2[nH]c([C@H](Cc3ccccc3)c3ccccc3)nc2c(C)n1 587955513 LQYOLXVQDXRWDH-LJQANCHMSA-N 327.431 4.949 0 1 EJAF COc1ccc(C[C@@H]2OC3(CCCCC3)C[C@@H]3CCCCN32)cc1 1611742 FWJSXPCRIJBROV-ICSRJNTNSA-N 329.484 4.542 0 1 EJAF C[C@H]1[C@@H]2CC[C@H](c3ccccc3)CN2CC[C@@]1(C)c1cccc(O)c1 35075161 RBPDWVPVDMDPMQ-MZGVDSNGSA-N 335.491 4.938 0 1 EJAF COc1ccc([C@@H](O)c2cc3ccccc3cc2-c2cccnc2)cc1 40955703 JNHZZZFJWPLNPO-HSZRJFAPSA-N 341.410 4.992 0 1 EJAF COc1c2c(cc3occc13)OC1(CCCCC1)c1snnc1-2 64448581 SOBIXPAIWZCWGV-UHFFFAOYSA-N 328.393 4.512 0 1 EJAF CCCCn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O 72141570 VUEXKJSRWVARLI-UHFFFAOYSA-N 340.854 4.581 0 1 EJAF CC(C)c1cccc(Nc2nnc([C@@H](O)c3cccs3)s2)c1 82083005 FAADDTCHACJRNF-AWEZNQCLSA-N 331.466 4.548 0 1 EJAF O[C@H](c1nnc(Nc2ccc(F)c(Cl)c2)s1)C1CCCCC1 82083348 HEDGBHSLELIVIS-ZDUSSCGKSA-N 341.839 4.688 0 1 EJAF C/C(=C/C(=O)O)CC[C@@H]1[C@H](C(=O)O)CC[C@@H]2C(C)(C)CCC[C@@]12C 238750499 FHJAUHMFXISXSW-SPMTVTSNSA-N 336.472 4.741 0 1 EJAF C[C@@H]1Oc2c(-c3ccc(O)cc3)cnc(O)c2[C@@H]2[C@@H](C)C[C@@H](C)C[C@@H]12 473130089 JKHFIPJZPCQUBU-AEXRFDBCSA-N 339.435 4.707 0 1 EJAF CCO[C@H](C)c1nc(C)c(-c2nc3cc(Cl)c(F)cc3[nH]2)s1 587013935 DAHQYPDEVCYYAY-MRVPVSSYSA-N 339.823 4.885 0 1 EJAF Fc1cc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c2cc1F 587061706 XRWVLJJZGLVUMW-UHFFFAOYSA-N 331.709 4.817 0 1 EJAF Cc1c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc(F)c1F 587508286 UNXQIJMFCKSCTB-GOSISDBHSA-N 328.358 4.859 0 1 EJAF C[C@H]1[C@H](C)CCC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587602900 JSZMSMWMSSMQQH-GOVYDOAXSA-N 338.403 4.549 0 1 EJAF CCOC(=O)Cc1[nH]c2cc(Cl)c(F)cc2c1-c1cccc(F)c1 587630026 DNYNRAJBGRNBDG-UHFFFAOYSA-N 349.764 4.872 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(Cc3ccccc3C(F)(F)F)n1)O2 587873962 NCSUXMRJXZWMGG-UHFFFAOYSA-N 334.272 4.862 0 1 EJAF COc1cc(O)cc(-c2cccc(-c3nc4cccc(C)c4[nH]3)c2)c1 587933269 WZHKEZYOUHMAFE-UHFFFAOYSA-N 330.387 4.920 0 1 EJAF c1ccc(C[C@H](c2ccccc2)c2nc3cc4cn[nH]c4cc3[nH]2)cc1 587954914 CVDBUFCAJCJWLZ-GOSISDBHSA-N 338.414 4.814 0 1 EJAF c1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccccc2)cc1 653687076 JQTVRZZEJIEHGP-UHFFFAOYSA-N 344.458 4.794 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@]1(C)c1c(C)nc2cc(C)ccn12 963226240 HBHAILHVHSNFOV-UZUQRXQVSA-N 347.506 4.871 0 1 EJAF O=C(c1ccc(-c2cccnc2)cc1)N1CCCCc2ccccc21 1857645548 XITWQTPPESBTKN-UHFFFAOYSA-N 328.415 4.732 0 1 EJAF COc1cc(-c2c[nH]c3ccccc23)nc(-c2c[nH]c3ccccc23)n1 1864760 ATNGOLPXLVFEIW-UHFFFAOYSA-N 340.386 4.782 0 1 EJAF COc1c2c(c3ccoc3c1OC)O[C@H](c1ccccc1)C[C@@H]2OC 13480419 OSXFHLNKPJHDAP-GJZGRUSLSA-N 340.375 4.661 0 1 EJAF biogenic COc1cc(Nc2ncc(-c3ccccc3)o2)ccc1-c1cocn1 13490415 VCLJIBLXBDLRSY-UHFFFAOYSA-N 333.347 4.749 0 1 EJAF C/C(=C\C=C\c1[nH]ccc1Cl)c1cc2c(c(=O)o1)C(C)(C)[C@@H](C)O2 142318542 BWWOPVHQIVCIES-IRTKWEADSA-N 345.826 4.797 0 1 EJAF COc1ccc2c(c1)[C@@]1(c3ccccc3)CCN(CC3CCC3)[C@@H](C2)C1 169314684 QLZHINHIUMYBOO-URXFXBBRSA-N 347.502 4.802 0 1 EJAF CC(=O)Oc1ccc(/C=C\C/C=C\c2ccc(OC(C)=O)cc2)cc1 238753737 MCWSDPSEIBGXKQ-PEPZGXQESA-N 336.387 4.654 0 1 EJAF O=C(NC12CC3CC(CC(C3)C1)C2)[C@@]12CCC[C@H]3C[C@@H](CC[C@H]31)C2 299849307 FGGMSMSZYGQTPF-GEHOLNIMSA-N 327.512 4.678 0 1 EJAF Fc1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1Br 587068512 CCZXEYBIXRBYCX-UHFFFAOYSA-N 325.568 4.785 0 1 EJAF COc1cccc2nc([C@H](C)Cc3cccc(C(F)(F)F)c3)[nH]c12 587113969 PRERXTSMDHTYCL-LLVKDONJSA-N 334.341 4.937 0 1 EJAF CCc1ccc2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1 587133912 DURSUWGCDUEAKZ-GQCTYLIASA-N 338.279 4.991 0 1 EJAF C[C@H](Oc1ccc(F)c(F)c1)c1nc2ccc(C(F)(F)F)cc2[nH]1 587150538 MBRBUQKSLCEAOD-QMMMGPOBSA-N 342.267 5.000 0 1 EJAF Fc1cccc(Br)c1-c1cc2c3c(cccc3n1)CC2 587210240 KVYDFRVIBQYOOX-UHFFFAOYSA-N 328.184 4.902 0 1 EJAF COc1cc2c3c(c1)O[C@@](CC1CCC1)(c1ccccc1)[C@@H](C2)C3=O 587445521 KQTFRJDLFHFMIE-AVRDEDQJSA-N 334.415 4.528 0 1 EJAF C[C@]1(c2cccc(F)c2F)CC(=O)c2ccc3c(c2O1)CCCC3 587508053 XZTOVWVGAPZYSM-HXUWFJFHSA-N 328.358 4.724 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@@H](C)C2)N1 587818618 RMRJGKUGMHLJOO-OHUAYANFSA-N 326.253 4.528 0 1 EJAF COc1ccc(-c2cccc(-c3nc4ccnc(Cl)c4[nH]3)c2)cc1 587934435 ADYLAGJHMZCPFW-UHFFFAOYSA-N 335.794 4.954 0 1 EJAF OC1=C[C@H](c2cccnc2)N(c2ccccc2)[C@@H](c2cccnc2)C1 653810985 VJQCZMVRJHYIBI-NHCUHLMSSA-N 329.403 4.611 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@@]12CCCC[C@@H]2N(CC)CC 963241729 NSKKSGSFLPPOAY-BVYCBKJFSA-N 328.544 4.823 0 1 EJAF COc1ccc(-c2ccc3nc(-c4ccc(OC)cc4)cn3c2)cc1 1857539682 LSAJHHDEDXZVJP-UHFFFAOYSA-N 330.387 4.686 0 1 EJAF CC(=O)CCCCCCCCCC[C@@H]1CC[C@H](OC(C)=O)[C@@H](C)N1 14921136 AACOWOOKWQCRBQ-RLLQIKCJSA-N 339.520 4.549 0 1 EJAF biogenic CCC(/C=C(C)/C=C/c1ccccc1)=C\[C@H](C)[C@H](O)[C@@H](C)C(=O)OC 15205047 HVIKUWZBKZSSAW-SWYJULLDSA-N 342.479 4.789 0 1 EJAF COC(=O)c1ccc2c(Cl)c(C(=O)Nc3ccccc3)sc2c1 28472311 PLFGVLXRLCYHTM-UHFFFAOYSA-N 345.807 4.594 0 1 EJAF CCCn1c(Nc2nc3ccccc3n2CCC)nc2ccccc21 28874339 GGEMRQGUACLFRG-UHFFFAOYSA-N 333.439 4.950 0 1 EJAF COC(=O)/C=C/c1ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c1 32603221 IEBPFQGGGXTMLS-QIYIKKHUSA-N 344.451 4.953 0 1 EJAF O=C(O)c1ccc2nc(-c3ccc(Oc4ccc(F)cc4)cc3)[nH]c2c1 34043386 DPMBCATVGWHUTP-UHFFFAOYSA-N 348.333 4.860 0 1 EJAF CC1=Nc2ccc(Cl)cc2[C@@H](c2ccccc2)N1CCCN(C)C 72126016 MLJJLSUFQVBLMB-HXUWFJFHSA-N 341.886 4.747 0 1 EJAF COc1ccc2cc1Oc1cc(ccc1OC)CCC(=O)CCCC2 73165706 XCCVGTCYBJSMMG-UHFFFAOYSA-N 340.419 4.724 0 1 EJAF Clc1cnc(Cl)c2[nH]c([C@H]3SCCc4sccc43)nc12 587037506 WBDIGLFIZOJNOT-NSHDSACASA-N 342.276 4.705 0 1 EJAF C[C@H](Oc1ccc(F)cc1)c1nc2cccc(Br)c2[nH]1 587169566 ZKQVAWUUGGFSDC-VIFPVBQESA-N 335.176 4.605 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1nccc(Cl)c1C)CC2=O 587460038 LAUMWJPIVMOOPC-IBGZPJMESA-N 345.826 4.582 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(-n3cccc3)c1)CC2=O 587470518 KQOWZPXEHAXXBN-OAQYLSRUSA-N 347.414 4.842 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ncc(C(C)(C)C)s1)CC2=O 587493722 GHFGFCRSIKZPMJ-HNNXBMFYSA-N 345.464 4.805 0 1 EJAF Nc1c(Cl)cccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587499526 UWLWJMNNDMNEAN-KRWDZBQOSA-N 327.811 4.508 0 1 EJAF C[C@]1(c2cccc3[nH]ccc23)CC(=O)c2ccc3c(c2O1)CCCC3 587528448 ZYDPCTODWVAICX-JOCHJYFZSA-N 331.415 4.927 0 1 EJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2cc(Cl)nc(Cl)c2[nH]1 587930669 OXGLEUULHLLNBT-BTDLBPIBSA-N 348.233 4.719 0 1 EJAF Cc1cc2c(n1-c1cnc3cc(Br)ccc3c1)CCCC2 587941319 UMTFIAKRBNFGKV-UHFFFAOYSA-N 341.252 4.975 0 1 EJAF N[C@@H](N=O)c1ccc2nc(Cc3ccccc3-c3ccccc3)[nH]c2c1 587960209 YQDMGDCZXCYNNZ-NRFANRHFSA-N 342.402 4.544 0 1 EJAF COc1ccc2c(c1)[C@@](C)(C=C(SC)SC)N(C(C)C)CC2 962089703 HSOKUYJLECNVNY-GOSISDBHSA-N 337.554 4.744 0 1 EJAF CN1C=C[C@]2(c3ccccc31)c1ccsc1CCN2Cc1ccco1 962716015 TXCVFNFUVKVNOY-NRFANRHFSA-N 348.471 4.607 0 1 EJAF CC(C)CC[C@]1(c2ncco2)c2ccc(F)cc2C[C@@H]2CCCN21 963103387 KYINLSQPKQLTND-FXAWDEMLSA-N 328.431 4.514 0 1 EJAF CN(C)c1ccc(-c2nc3ccccc3c(=O)n2C2CCCCC2)cc1 1857641972 LIMSWAYNYWLSBK-UHFFFAOYSA-N 347.462 4.635 0 1 EJAF COc1cc(N[C@@H](C)CCCN)c2ncccc2c1-c1ccc(C)cc1 1857646017 DMWQTXJGDFCEKZ-INIZCTEOSA-N 349.478 4.758 0 1 EJAF CC(=O)[C@@H]1[C@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356826032 HVIVDPYRAVUDEJ-CTZZFQEHSA-N 328.496 4.970 0 1 EJAF CC(C)N1CC[C@@](C)(C(=O)Nc2cccc(Oc3ccccc3)c2)C1 61907742 XYMMTELOIKMIAY-OAQYLSRUSA-N 338.451 4.538 0 3 EJAF C[C@@H]1[C@@H]2Cc3ccc(O)c(Cl)c3[C@@]1(C)CCN2Cc1ccccc1 13742458 JSDXTXZRFYDVPE-FNXXIHLHSA-N 341.882 4.770 0 1 EJAF CCOc1ccccc1-c1nc(CN2CC[C@@H]3CCCC[C@@H]3C2)co1 72142894 CHJANLZECXLXLT-DLBZAZTESA-N 340.467 4.752 0 1 EJAF OC1=C2C(=Nc3ccc4ncccc4c3[C@H]2c2cccnc2)CCC1 104108566 CNBXRENKNSOCNG-LJQANCHMSA-N 327.387 4.844 0 1 EJAF O=C(Nc1ccc(Cl)cc1)Nc1ccc(CC[C@@H]2CCNC2)cc1 117718325 FCHJTQQSYFFFBE-OAHLLOKOSA-N 343.858 4.526 0 1 EJAF COC(=O)CCCCCCC/C=C\CCCCCCOC(C)=O 136452090 JCJBHPDRFZQWRO-HYXAFXHYSA-N 326.477 4.960 0 1 EJAF O[C@H](C[C@H]1CCCCN1)c1cc(C2CCCCC2)nc2ccccc12 169338237 MOFFQUCALPVKEH-VGOFRKELSA-N 338.495 4.848 0 1 EJAF CCc1ccc(-c2nc3c(Br)cncc3[nH]2)cc1CC 586878877 IGOHJYMPDJNCPB-UHFFFAOYSA-N 330.229 4.512 0 1 EJAF Cc1cc(F)c2[nH]c(-c3cc(F)c(C)cc3Br)nc2c1 587137708 HJPZSWLMLNUPAC-UHFFFAOYSA-N 337.167 4.887 0 1 EJAF Cc1nc2ccccc2c(C(=O)O)c1-c1cc2c3c(cccc3n1)CC2 587211332 CVGUHAZSPUTYMY-UHFFFAOYSA-N 340.382 4.555 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1F)(C(C)(C)C)O2 587385095 LUFPLHNJOUNKCH-HXUWFJFHSA-N 327.399 4.623 0 1 EJAF O=C1C[C@]2(CCc3c2ccc(F)c3F)Oc2c1ccc1c2CCCC1 587505563 JEKDOURPSWYWIJ-NRFANRHFSA-N 340.369 4.651 0 1 EJAF CCC[C@@H]1CCC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587819040 GIZWYANHGSUABL-NDGTYSDOSA-N 340.280 4.918 0 1 EJAF Cn1c(C(=O)Nc2cccc(Oc3ccncc3)c2)cc2sccc21 1772644859 CPPHTNXPJCUNCO-UHFFFAOYSA-N 349.415 4.679 0 1 EJAF CC(=CCOC=O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@H]2CC[C@@H]1C 2356635457 ZKINYJVNSACMJO-GIUOSPMZSA-N 348.483 4.749 0 1 EJAF COc1ccccc1[C@@H]1Nc2ccc(C(=O)O)cc2[C@H]2[C@H]3CC[C@H](C3)[C@H]21 6389423 IZWUCCUWLLDQMI-GITVRXCZSA-N 349.430 4.690 0 1 EJAF Brc1ccc(O[C@H](c2ccccc2)C2CCNCC2)cc1 13530893 MCGNJPDUTMUJIM-GOSISDBHSA-N 346.268 4.569 0 1 EJAF CC(C)CCCCCCCCOC(=O)CCCCCNC(=O)O 29041656 OPQKCOSBCMUSHS-UHFFFAOYSA-N 329.481 4.744 0 1 EJAF CCO[C@@H]1OC[C@@]2(C)CCC[C@@]13c1cc(O)c(C(C)C)cc1CC[C@@H]23 66104739 KZYXNKRMNALLBY-CBPXPLCBSA-N 344.495 4.899 0 1 EJAF in-vitro C[C@H]1CCCC[C@@H]1NCc1coc(-c2ccccc2Br)n1 72103373 SQZRTDMIDIDYIM-LRDDRELGSA-N 349.272 4.772 0 1 EJAF C[C@@H](Oc1c(-c2ccccc2)cccc1-c1ccccc1)C1=NCCN1 73311702 YCFVUTASHGKCKL-QGZVFWFLSA-N 342.442 4.790 0 1 EJAF Clc1ccc(C2(OCc3ccc(Cl)c(Cl)c3)CNC2)cc1 96924123 MKCGEPXNEBRRAW-UHFFFAOYSA-N 342.653 4.662 0 1 EJAF CC[C@H]1OC(C)(C)c2cccc(NC(=O)c3cccnc3Cl)c21 103187003 SOEVVUJZPAXDDC-CQSZACIVSA-N 330.815 4.704 0 1 EJAF Cc1ccccc1CCN1CCCC[C@]12CCc1ccccc1C2=O 207874520 NMTWDVMKVYLRNL-HSZRJFAPSA-N 333.475 4.591 0 1 EJAF COc1nccc2nc(-c3cccc(-c4ccc(C(C)=O)cc4)c3)[nH]c12 586881530 XQVIJOBCSVNXDI-UHFFFAOYSA-N 343.386 4.503 0 1 EJAF C[C@@H]1CCc2sc(-c3nc4c(F)c(F)c(F)c(F)c4[nH]3)cc2C1 587033807 NHVBTPLJFNEXCQ-ZCFIWIBFSA-N 340.345 4.973 0 1 EJAF Clc1cccc(Cl)c1[C@@H]1C[C@H]1c1nc2c(Cl)ncnc2[nH]1 587052307 ZZIWYMYCKCOZIY-RNFRBKRXSA-N 339.613 4.584 0 1 EJAF CCCOc1ccc(Cl)cc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587376053 CDZWJOGTQLFLLW-GOSISDBHSA-N 345.826 4.726 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccnc3ccccc13)CC2=O 587492042 WBTZRBOKLNHYPA-FQEVSTJZSA-N 333.387 4.599 0 1 EJAF Cc1cc(Cl)ncc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587503066 WIBLJJLMJIOOCP-QGZVFWFLSA-N 327.811 4.629 0 1 EJAF Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1N(C)C 587510177 FWQVBXZBWADDGJ-OAQYLSRUSA-N 335.447 4.646 0 1 EJAF CC(=O)c1ccccc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587520680 BHLCCBCOHVZXEM-JOCHJYFZSA-N 334.415 4.649 0 1 EJAF C[C@H](Oc1ccccc1)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587524426 QMSTVRAABBGCNA-OYHNWAKOSA-N 336.431 4.757 0 1 EJAF COc1cc2nc(/C=C\c3ccccc3Oc3ccccc3)[nH]c2cn1 587949616 IYYSKXASQZXVIQ-QXMHVHEDSA-N 343.386 4.929 0 1 EJAF CC(C)NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1 653883189 XMIBQFKFHHNBRI-UHFFFAOYSA-N 346.839 4.880 0 1 EJAF O=C(O)c1cccc(NCc2ccc(OCCc3ccccc3)cc2)c1 1857563150 MSVMBFQDVBQETB-UHFFFAOYSA-N 347.414 4.618 0 1 EJAF CC[C@H](Nc1ccc2c(c1)N(C1CC1)[C@@H](C)C(=O)N2C)c1ccccc1 1857750046 VHGHETCHQBYUOQ-KXBFYZLASA-N 349.478 4.584 0 1 EJAF COC=Cc1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc(OC)c(C)c1)O2 2356529754 QZAHBLCOKNOTJV-XOBRGWDASA-N 340.419 4.867 0 1 EJAF CN[C@H]1CC[C@]23C[C@@]24CC[C@@]2(C)C(=O)CC[C@]2(C)[C@@H]4CC[C@H]3C1(C)C 2356609819 NTMZGMLZXHMVHC-NDSNRMTASA-N 343.555 4.966 0 1 EJAF O=C(O)CCCCCC[C@H]1CCC[C@@H]1NCCCOc1ccccc1 27991227 PRTRKNSLXJWNHN-ICSRJNTNSA-N 347.499 4.639 0 1 EJAF CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N)[C@@]4(C)CC[C@@H]32)C1 34582556 MTTRNPRLWQGKCB-KUJPYBTHSA-N 330.560 4.501 0 1 EJAF biogenic FC(F)(F)c1ccc(O[C@H](CCn2cncn2)c2ccccc2)cc1 66259718 NFQRRWAZNKEPEE-QGZVFWFLSA-N 347.340 4.507 0 1 EJAF CCCC(=O)Nc1cccc(NCc2ccccc2Br)c1 84759482 CJZXDTYDWGBOGT-UHFFFAOYSA-N 347.256 4.800 0 1 EJAF Clc1ccccc1Oc1cncc(C2=C[C@@H]3CNC[C@H](C2)C3)c1 95575000 DMDHFLXQSOBORU-KGLIPLIRSA-N 326.827 4.540 0 1 EJAF CCO[C@H]1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21 95592721 CLJSEPHWOLCFPG-FQYNAJQUSA-N 339.479 4.717 0 1 EJAF Cc1cc2c(c(C)c1Cl)C(=O)C[C@H](c1ccc(N(C)C)cc1)O2 96927855 YMZLBCSDKFWZKO-MRXNPFEDSA-N 329.827 4.729 0 1 EJAF Nc1c2c(nc3c1[C@@H](c1ccccc1)c1ccc(O)cc1O3)CCCC2 103268673 IRGHBZVIUGAUPQ-IBGZPJMESA-N 344.414 4.534 0 1 EJAF C[C@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 153039054 CXRQHQNWKUCILD-RGEHTICMSA-N 347.587 4.956 0 1 EJAF O=N[C@@H](CSc1nc2ccccc2[nH]1)c1ccc(O)c(Cl)c1 169715671 JMJTZJMAXIKLQO-ZDUSSCGKSA-N 333.800 4.522 0 1 EJAF Fc1c(F)c(F)c2[nH]c(CCc3cc4ccccc4o3)nc2c1F 586903680 LCGOVFUNJBLZQL-UHFFFAOYSA-N 334.272 4.651 0 1 EJAF C[C@@H]1CCc2sc(-c3nc4nccc(Br)c4[nH]3)cc2C1 587032875 CJJXWMZSOVDSHE-MRVPVSSYSA-N 348.269 4.574 0 1 EJAF Cc1ccc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c(F)c1 587146787 WPEHYEIAYIFTTJ-UHFFFAOYSA-N 345.246 4.727 0 1 EJAF Fc1cccc([C@@H]2C[C@H]2c2nc3ccc(Br)cc3[nH]2)c1 587162576 XGLWWVCVRCEYGJ-QWHCGFSZSA-N 331.188 4.736 0 1 EJAF COc1cc2nc(-c3[nH]c4ccc(F)cc4c3Cl)[nH]c2cc1C 587174418 JUMQNIVUZLQRPT-UHFFFAOYSA-N 329.762 4.821 0 1 EJAF COC(=O)c1ccc(OC(C)C)c(-c2cc3c4c(cccc4n2)CC3)c1 587213022 XAQFEALKDDHYFJ-UHFFFAOYSA-N 347.414 4.574 0 1 EJAF CC(C)(C)OC(=O)c1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587213047 XPMOHZUMRUVLEV-UHFFFAOYSA-N 331.415 4.956 0 1 EJAF CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2cccc(O)c2[nH]1 587247204 KKTCPENPNPCOMN-UHFFFAOYSA-N 345.402 4.683 0 1 EJAF O=C(c1c(-c2ccccn2)[nH]c2ccc(F)c(Cl)c12)C(F)(F)F 587630115 SIVWKTZFNXBMQG-UHFFFAOYSA-N 342.679 4.767 0 1 EJAF COc1ccc2c(c1)C[C@@H](c1nc3cc(Cl)c(F)cc3[nH]1)CC2 587938014 PSWNTRLAAQYBRG-NSHDSACASA-N 330.790 4.637 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@]2(CCCc3c(C)cccc32)N1 962951862 PEZGCXYOZCBCOL-QMHKHESXSA-N 330.475 4.981 0 1 EJAF CCN(CC)CCCOC(=O)[C@@](C)(c1ccccc1)C1CCCCC1 13453128 HLBJQGCUNYZLFQ-QFIPXVFZSA-N 345.527 4.800 0 1 EJAF CC[C@H]1Cn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc(c32)N1 13672699 CSICPFPYSRGMOJ-NSHDSACASA-N 347.249 4.918 0 1 EJAF COc1c(O)c2c(c(O)c1C(C)C)C(=O)C[C@@H]1C(C)(C)CCC[C@]21C 14774477 ACKWWYIXLTYJCG-ASSNKEHSSA-N 346.467 4.900 0 1 EJAF biogenic C[C@@H]1CC[C@@H]2C(C)(C)[C@@H]3C[C@]12CC[C@@]3(C)OC(=O)Cc1ccncc1 27422682 DPHKDPSHQYZTCI-PSSCGGISSA-N 341.495 4.798 0 1 EJAF Cn1nc(-c2ccc(Cl)cc2)s/c1=N\C1CCCCCCC1 28382714 PLLXBKFNLGKGAQ-ZPHPHTNESA-N 335.904 4.816 0 1 EJAF CC(C)c1cccc(CC[C@@]2(C3CCCC3)CC(=O)CC(=O)O2)c1 36350465 PBCKOBZTPBNOBL-NRFANRHFSA-N 328.452 4.578 0 1 EJAF CCCCCCOc1ccc2cc(C(=O)CCN(C)C)ccc2c1 42923636 OHROWLLNCOGLCK-UHFFFAOYSA-N 327.468 4.933 0 1 EJAF CC[C@@H](C)c1ccc(-n2c(=O)oc3ccc(F)cc3c2=S)cc1 64560342 UAXIOXQGBJGQFD-LLVKDONJSA-N 329.396 4.966 0 1 EJAF c1coc(-c2nc(NCC3CC3)ncc2-c2nc3ccccc3s2)c1 82165558 SNGAQLMBAFMDHY-UHFFFAOYSA-N 348.431 4.835 0 1 EJAF CC1(C)[C@H]2Cc3cc(O)ccc3[C@@]1(C)CCN2CCc1ccccc1 100919947 ATFJOLYMKGOWSP-FYYLOGMGSA-N 335.491 4.549 0 1 EJAF Cc1ccccc1-c1cc2ccccc2c(N[C@H]2CC[C@H](N)CC2)n1 101763271 GPWUBYDHGILVKD-HDICACEKSA-N 331.463 4.892 0 1 EJAF Cn1s/c(=N/c2cccc(Cl)c2)nc1-c1ccc(Cl)cc1 103185221 KQHDRUZPSBDCMM-OBGWFSINSA-N 336.247 4.688 0 1 EJAF Nc1cc(-c2noc(CCC3(c4ccccc4)CCCCC3)n2)ccn1 146623314 LVWOSFUQNRVOQP-UHFFFAOYSA-N 348.450 4.549 0 1 EJAF O=C(O)c1ccc2c(c1)nc(Nc1ccccc1O)c1ccsc12 167760002 SYDXIHTVWJOGJK-UHFFFAOYSA-N 336.372 4.597 0 1 EJAF CCCn1ccc2c(N(Cl)Cc3ccccc3)cccc2c1=O 169329917 UMTYPARMVQQFES-UHFFFAOYSA-N 326.827 4.572 0 1 EJAF C/C=C(\C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@H]2CCC[C@H](C)[C@]21C 238761753 BRYHBHIVFOXTSH-DQCKVVEDSA-N 330.424 4.777 0 1 EJAF C[C@H](C(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@]12C 253915778 NPBNRBWMDNZEBN-OYXPUGGQSA-N 346.511 4.647 0 1 EJAF CC[C@H]1OCCC[C@@H]1c1nc2cc(Cl)cc(Br)c2[nH]1 586907283 ADDWSRVAHGSGTA-JOYOIKCWSA-N 343.652 4.651 0 1 EJAF Oc1nc(-c2ccc(Cl)cc2)ccc1-c1nc2c(F)cccc2[nH]1 587075485 FIDWISZCMZOTGJ-UHFFFAOYSA-N 339.757 4.790 0 1 EJAF COc1cc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc2cc1Cl 587085076 YCLHINYITBKXOA-UHFFFAOYSA-N 328.586 4.594 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](C(c1ccccc1)c1ccccc1)O2 587404539 FUSNMQPHHBKTSC-OAQYLSRUSA-N 343.426 4.743 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc3sccc3nc1Cl)O2 587415456 SRGKXXKUIGTPKG-AWEZNQCLSA-N 344.823 4.547 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CCc3ccc(Cl)cc31)CC2=O 587462206 OBVVXEAIQIXADG-FQEVSTJZSA-N 342.822 4.805 0 1 EJAF COc1cc2c(cc1[C@@H]1CC(=O)c3ccc4c(c3O1)CCCC4)CCC2 587522739 HLIRFOLHZJCUFX-QFIPXVFZSA-N 348.442 4.769 0 1 EJAF O=C1C[C@H](c2ccc3ncsc3c2)Oc2c1ccc1c2CCCC1 587538319 PBCFOTXYHRWDQT-GOSISDBHSA-N 335.428 4.882 0 1 EJAF CC1CCC([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587603937 QDKLNMUFXOPXOL-RXMVWMHSSA-N 338.403 4.549 0 1 EJAF COc1cccc(Cc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)c1 587932926 XFGXXYDXQHURMM-UHFFFAOYSA-N 340.732 4.835 0 1 EJAF CSCc1ccc([C@@H]2NCCc3c(Cl)cc(Cl)cc32)o1 963110167 PAYOFDBMQOWWBB-OAHLLOKOSA-N 328.264 4.685 0 1 EJAF Cc1c(F)cccc1COc1ccccc1-c1nc2cccnc2o1 1772601441 UTECSFQUKBXAMX-UHFFFAOYSA-N 334.350 4.916 0 1 EJAF CC[P@](=O)(OC)c1ccc2oc(/C=C/c3ccccc3)nc2c1 1911570941 XYBYIMSNEPYKIJ-SRLUVNLFSA-N 327.320 4.568 0 1 EJAF C[C@]1(Cc2ccc(Cl)cc2)C(=O)Nc2ccc(-c3cccnc3)cc21 61930683 NSOGPXLNDFWVLW-OAQYLSRUSA-N 348.833 4.855 0 3 EJAF Fc1ccccc1[C@@H]1C=C(c2cccnc2)Nc2nc3ccccc3n21 2914850 RFIGFWNJHNQWAJ-FQEVSTJZSA-N 342.377 4.626 0 1 EJAF COc1ccc([C@H]2c3ccccc3[C@@H](c3ccccc3)[C@@H]2C(=O)O)cc1 13736718 MGYLWKSNZPWGEK-FSSWDIPSSA-N 344.410 4.673 0 1 EJAF COC(=O)[C@@]1(C)CCC[C@@]2(C)c3ccc(O)c(C(C)C)c3CC[C@H]12 13783648 VEJJMTHWRMKGKN-YYWHXJBOSA-N 330.468 4.699 0 1 EJAF CSc1sc(C(=N)N)cc1-c1nc(-c2cccc(C)c2)cs1 28771166 MEKFQRDWXPJRHC-UHFFFAOYSA-N 345.518 4.853 0 1 EJAF CCOC(=O)Cc1c(C)n(CC2CCCCC2)c2ccc(OC)cc12 28862809 BHQOJOFHZNVDAZ-UHFFFAOYSA-N 343.467 4.644 0 1 EJAF CC(=O)CCCCCCCCCCCC[C@@H]1CC[C@H](O)[C@H](C)N1 38782596 SMOKZFNZPZHGMX-ZCNNSNEGSA-N 325.537 4.758 0 1 EJAF biogenic,in-vitro Cc1cc(-n2cccc2)cn2c(CSCc3ccccc3)cnc12 40420635 DJUUYQXHRYAKLA-UHFFFAOYSA-N 333.460 4.867 0 1 EJAF C[C@H](c1c[nH]c2ccc(Br)cc12)N(O)Cc1ccccc1 71340661 GTJGJVIGLIPMQC-GFCCVEGCSA-N 345.240 4.883 0 1 EJAF C[C@@H](C(=O)O)c1ccc(C[C@@H]2CCCC2=O)c(-c2ccc(F)cc2)c1 72105408 YZWYDYLEKOVQQJ-DYVFJYSZSA-N 340.394 4.593 0 1 EJAF FC(F)(F)c1ccccc1-c1nnc2c3ccccc3c(Cl)nn12 82060479 UVLUWQZPFFKNDF-UHFFFAOYSA-N 348.715 4.617 0 1 EJAF COc1ccc(NCc2ccc3c(c2)C=CC(C)(C)O3)cc1OC 82154022 FPMWBRSOFPQOGM-UHFFFAOYSA-N 325.408 4.500 0 1 EJAF CC(C)c1cc(NC(=O)Nc2cccc(F)c2)n(-c2ccccc2)n1 96273821 XDFLKJCYHLTIAP-UHFFFAOYSA-N 338.386 4.779 0 1 EJAF Clc1ncc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)s1 587023654 SJVIPNOMQSUQPQ-UHFFFAOYSA-N 341.823 4.919 0 1 EJAF Clc1cnc2[nH]c(-c3coc(-c4ccccc4Cl)n3)nc2c1 587063551 VWHBFPILZLZVGF-UHFFFAOYSA-N 331.162 4.587 0 1 EJAF Cc1cc(C)c2[nH]c(C[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)nc2c1 587203630 GCRLICFWXCJKPF-OAHLLOKOSA-N 345.487 4.662 0 1 EJAF O=C(Nc1ccccc1)c1ccc(-c2nc3c(F)c(F)ccc3[nH]2)cc1 587245041 VANSDVKOYNKRBC-UHFFFAOYSA-N 349.340 4.760 0 1 EJAF CC(C)C[C@@H](CN(C)C)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587505434 MDUCOEKZDCDLIE-JTSKRJEESA-N 343.511 4.513 0 1 EJAF CCC[C@]1(c2c(C)n[nH]c2C)CC(=O)c2ccc3c(c2O1)CCCC3 587527146 SYPFZZSSHNJOPN-OAQYLSRUSA-N 338.451 4.566 0 1 EJAF Cc1cc(Cl)cc2c(CN3CCOCC3)c(-c3ccccc3)[nH]c12 587627394 URIAWMZHWFLXHN-UHFFFAOYSA-N 340.854 4.629 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@@H](C3CC3)C2)N1 587820177 YMRCLGSPBAAIHQ-ILMHXZGMSA-N 338.264 4.528 0 1 EJAF C[C@H](Oc1ccc2ccccc2c1)c1nc2cc3cn[nH]c3cc2[nH]1 587950580 DASHUZDTLNGWNE-LBPRGKRZSA-N 328.375 4.732 0 1 EJAF CC(F)(F)c1nn2cc(-c3cc4cc(Cl)ccc4o3)nc2s1 653758337 LBSSITQNDSFALY-UHFFFAOYSA-N 339.754 4.969 0 1 EJAF CC[P@](=O)(OC)c1ccc2nc(/C=C/c3ccccc3)oc2c1 1911584809 PBOQZQWAMSPJQX-SRLUVNLFSA-N 327.320 4.568 0 1 EJAF C[C@@H]1CC(c2ccccc2)=NN(C(=O)c2ccc(Cl)c(Cl)c2)C1 18028 OOAVTSRCEHYJGU-GFCCVEGCSA-N 347.245 4.880 0 1 EJAF CN(C)CCOc1cc(-c2ccc3ccccc3c2)nc2ccccc12 29486991 VJQAWKSCDFMQQR-UHFFFAOYSA-N 342.442 4.995 0 1 EJAF CC(=O)Oc1cc(C)c(OC(C)=O)c2cc(CCC=C(C)C)ccc12 29550825 ZURNTRPXYOSBQD-UHFFFAOYSA-N 340.419 4.898 0 1 EJAF O[C@](c1ccc(Cl)cc1)(c1cccnc1)c1cc2ccccc2o1 38493347 ZDHLOXHPJCSPNC-HXUWFJFHSA-N 335.790 4.765 0 1 EJAF COc1ccc([C@](C)(O)/C=C/[C@H]2C(C)=CCCC2(C)C)cc1OC 49054003 JIVCFKZITIYAMD-YOHKDXTCSA-N 330.468 4.850 0 1 EJAF CCCCCC1=NN(C(=O)NCc2ccccc2)C[C@@H]1c1ccccc1 58592496 SZWAYBUJHLEIDI-HXUWFJFHSA-N 349.478 4.932 0 1 EJAF FC(F)(F)c1ccc2c(NCCCN3CCCCC3)ccnc2c1 64475124 HVQUWPGRMUCNKV-UHFFFAOYSA-N 337.389 4.542 0 1 EJAF CCCCN[P@](=O)(OCC)Oc1ccc(C(F)(F)F)cc1 72124672 RDOBNADAZHANBM-NRFANRHFSA-N 325.267 4.619 0 1 EJAF CCOC(=O)[C@H]1C(C)=Nc2ccccc2S[C@@H]1c1ccc(O)cc1 101810471 QCZAXJZOOJURJJ-ZWKOTPCHSA-N 341.432 4.511 0 1 EJAF c1cc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)cc(C2CC2)c1 114338802 QQPGUHWCZXHDEH-OAQYLSRUSA-N 346.478 4.517 0 1 EJAF CCCCCCOC[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 136739300 LFIVXSJETLCCML-FEJLZGJSSA-N 338.488 4.578 0 1 EJAF C/C=C(/C)[C@H]1O[C@H]2C(C)=C[C@@](C)(/C=C/C(=O)O)[C@H]3C(C)=C[C@]1(C)[C@@]23C 238730833 GNTZLKVQQONGDC-KVCWVVKNSA-N 342.479 4.916 0 1 EJAF O=C(Nc1ccccc1Br)c1ccc2cc(O)ccc2c1 299870868 WZHPMAYEFZMDIN-UHFFFAOYSA-N 342.192 4.560 0 1 EJAF Oc1cccc(CCCCc2nc3cc(Cl)c(Cl)nc3[nH]2)c1 586896813 YRMZAPIQWSQOAE-UHFFFAOYSA-N 336.222 4.536 0 1 EJAF CCc1ccc(-c2nc3ccc(OC)cc3[nH]2)cc1Br 586977295 KNJNWXKGVSCOPJ-UHFFFAOYSA-N 331.213 4.563 0 1 EJAF Cc1[nH]c2c(C(=O)O)cccc2c1Cc1cccc(C(F)(F)F)c1 587637325 GPIYCKAAYRNZRL-UHFFFAOYSA-N 333.309 4.784 0 1 EJAF COc1cccc(C)c1-c1nc2cc(C)c(Br)cc2[nH]1 587785691 FSRFFBQUEUNRSE-UHFFFAOYSA-N 331.213 4.618 0 1 EJAF COc1cc(C2(c3nc4cc(Cl)cc(F)c4[nH]3)CC2)ccc1C 587925783 DCSSPJBXOPYKQN-UHFFFAOYSA-N 330.790 4.752 0 1 EJAF COc1ccc(/C=C\Cc2nc3cc4ccccc4cc3[nH]2)c(OC)c1 587930776 VLRKIVWJATYWDF-YVMONPNESA-N 344.414 4.989 0 1 EJAF Clc1cc2[nH]c(-c3ccc(OC4CCC4)cc3)nc2c(Cl)n1 587952039 WZBWQKDJYVUFDE-UHFFFAOYSA-N 334.206 4.863 0 1 EJAF Clc1ccnc2[nH]c([C@H](Cc3ccccc3)c3ccccc3)nc12 587955385 IJNGNKKXWZBANY-MRXNPFEDSA-N 333.822 4.986 0 1 EJAF Cc1cccc(-c2nnc(-c3sc(-c4cccnc4)nc3C)o2)c1 653872995 NNQFIZZMTXNZEY-UHFFFAOYSA-N 334.404 4.539 0 1 EJAF O=C(O)[C@H]1CCCN(C/C=C/CC(c2ccccc2)c2ccccc2)C1 1857654396 VCTODHAXVTUVJZ-CQQBXOTJSA-N 349.474 4.561 0 1 EJAF O=c1c(OCc2ccncc2)coc2cccc(CC3CCCCC3)c12 1857744569 JBPSRYICUAAIBN-UHFFFAOYSA-N 349.430 4.890 0 1 EJAF Cc1[nH]c2ccccc2c1[C@H]1C(c2ccccc2)=NN=C(C(C)C)N1O 340483 UPVANIXFMGVBAR-FQEVSTJZSA-N 346.434 4.681 0 3 EJAF CCCCn1c(SCc2ccccc2)nc2ccsc2c1=O 2916850 LNVJYKFQSVVHHO-UHFFFAOYSA-N 330.478 4.550 0 1 EJAF CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1Cl 13613027 BSFXHAPAXMFAFH-UHFFFAOYSA-N 331.843 4.839 0 1 EJAF Nc1cccc(-c2cn3c(-c4ccc(Cl)cc4)csc3n2)c1 19767137 FIYCGEGONNTUJN-UHFFFAOYSA-N 325.824 4.965 0 1 EJAF O=C(O)c1ccc(NCCCCC[C@H](O)c2ccc(Cl)cc2)cc1 28772004 HPOPJZZFWQJLRV-SFHVURJKSA-N 347.842 4.744 0 1 EJAF FC(F)(F)c1cccc(Sc2ccnc(-c3ccccn3)n2)c1 38156553 QDQLHDJCSXWHHL-UHFFFAOYSA-N 333.338 4.709 0 1 EJAF CC(C)(C)c1ccc(-n2c(=O)oc3ccc(F)cc3c2=S)cc1 64560695 PQNFYXAADZKZED-UHFFFAOYSA-N 329.396 4.750 0 1 EJAF Cc1cccc(C)c1Nc1c(-c2ccc(O)cc2O)nc2ccccn12 72124918 YXVFJWWQKGADLA-UHFFFAOYSA-N 345.402 4.773 0 1 EJAF CC[C@@H](C)C(=O)c1c(O)cc2c3c1OC(C)(C)[C@@H]1CC[C@](C)(C[C@@H]31)O2 195452495 FUOLYAMVOGPERE-STPIAKFDSA-N 344.451 4.827 0 1 EJAF C[C@@H](Oc1ccc(F)cc1)c1nc2cc(Cl)c(F)c(F)c2[nH]1 587168995 PPZLYTVAMKCNME-SSDOTTSWSA-N 326.705 4.774 0 1 EJAF Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3ccccc3[nH]2)c1 587195041 AEQOVGNHYKNGNA-UHFFFAOYSA-N 337.423 4.910 0 1 EJAF COC(=O)/C(=C\c1ccccc1Cl)c1cc2c3c(cccc3n1)CC2 587209030 GFMUKNBVHNIADR-WJDWOHSUSA-N 349.817 4.700 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](C[C@@H](C)c1cn(C)c3ccccc13)O2 587390913 OSXAFDGXNJZMNN-HUUCEWRRSA-N 348.446 4.597 0 1 EJAF CC(=O)CC/C=C/CC[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587521922 GRSBYKDBRVOTPB-SIAOZKNOSA-N 340.463 4.995 0 1 EJAF O=C(O)Cc1c(-c2ccc(F)c(F)c2)[nH]c2cc(Cl)c(F)cc12 587629377 MWYJQRYDIQTLJX-UHFFFAOYSA-N 339.700 4.533 0 1 EJAF CCOC(=O)c1[nH]c2ccc([C@H](C)CC)cc2c1C(=O)C(F)(F)F 587640723 IWAZTJKJDWXAKI-SECBINFHSA-N 341.329 4.603 0 1 EJAF CCc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587818796 JXTWFIMODSECFQ-VOJFVSQTSA-N 348.259 4.774 0 1 EJAF CCc1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587821256 UIXBKAAXWZGPQE-VOJFVSQTSA-N 348.259 4.774 0 1 EJAF CC(C)(C)c1cc([C@H]2c3ccsc3CCN2Cc2ccco2)[nH]n1 962714020 PRXNNNWMAIFNPJ-GOSISDBHSA-N 341.480 4.509 0 1 EJAF CC(C)Oc1ccc([C@@]2(C)c3ccc(F)cc3C[C@@H]3CCCN32)cc1 963109682 PUVRJWZXKMWUAT-UGKGYDQZSA-N 339.454 4.897 0 1 EJAF C[C@]12CC[C@@H]3c4ccc(O)c(-c5ccncc5)c4CC[C@H]3[C@@H]1CCC2=O 1857629210 UNZKIGKEZBUOFA-PSHPWPFNSA-N 347.458 4.879 0 1 EJAF CCc1nc(NCCc2ccccc2)c2c3c(sc2n1)CCCC3 5658681 ADCQNHBQCWIRBE-UHFFFAOYSA-N 337.492 4.787 0 1 EJAF CCCC[C@H]1CN(c2ccc(Cl)c(C(F)(F)F)c2)CC[C@H]1N 28821809 ONVTUIYGLSRBSW-XHDPSFHLSA-N 334.813 4.703 0 1 EJAF c1ccc([C@H]2NC(N3CCCCC3)=NC3=C2CCc2ccccc23)cc1 45258954 LSBYUHHGUWWEBK-OAQYLSRUSA-N 343.474 4.530 0 1 EJAF COc1ccc(Cl)cc1-c1cc(NC2CCC(C)CC2)ncn1 82161513 RLYZLJMTVWPYJD-UHFFFAOYSA-N 331.847 4.796 0 1 EJAF O[C@]1(C(F)(F)F)c2[nH]c3cc(Cl)c(Cl)cc3c2CC[C@@H]1F 118631125 KGYITEFEOAWUCU-JQWIXIFHSA-N 342.119 4.509 0 1 EJAF Brc1cccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12 586885989 YHWNYTFKAGBLAA-GUUCOKDPSA-N 331.257 4.793 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@H](CCCF)CC3 586986906 QXDSWIBEJFTPCL-GFCCVEGCSA-N 347.389 4.931 0 1 EJAF CCCc1c(C(=O)OCC)nc2cccc3c2c1-c1ccccc1C3=O 587106780 NZUIOCLKAVGCRO-UHFFFAOYSA-N 345.398 4.575 0 1 EJAF CCc1ccc2oc([C@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2c1 587455307 LYPSYWLUDREYOH-OPAMFIHVSA-N 348.398 4.667 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CC(C)(C)CC2)N1 587817533 LSRALYNHXRAJFH-APPDUMDISA-N 338.264 4.694 0 1 EJAF Cc1ccccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587818597 IYDZCZSUVDTGMD-PIGZYNQJSA-N 334.232 4.520 0 1 EJAF O=C(Nc1ccc(Cl)cc1)n1nc2cc1Oc1ccc(F)cc1-2 587873716 IAZYYGNAPAOFOM-UHFFFAOYSA-N 329.718 4.529 0 1 EJAF Oc1ccc(-n2c(O)cc(-c3ccco3)c2O)cc1-c1ccccc1 587926091 LATGVQQYPHLRHY-UHFFFAOYSA-N 333.343 4.521 0 1 EJAF COc1ccc(/C=C/Cc2nc3cc(Cl)c(F)cc3[nH]2)c(OC)c1 587930955 XZBIIONIWGYBSR-ONEGZZNKSA-N 346.789 4.629 0 1 EJAF Cc1cc(C)c(-c2csc(NC(=O)/C=C/c3ccncc3)n2)c(C)c1 653795381 SVEKZLZKTQODDN-SNAWJCMRSA-N 349.459 4.782 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1ccc(C2(C)COC2)cc1 963222554 BNIPQNFJWMEGGW-HTAPYJJXSA-N 335.491 4.721 0 1 EJAF Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC1CCCCC1)C(=O)N2 1857632182 NKTXXDKBLCSVNO-GOSISDBHSA-N 340.423 4.628 0 1 EJAF CCCCCC[C@H](O)CCCCCCCCC[C@H](CO)C(=O)O 2356326476 XGGSJERMQWHBRI-MSOLQXFVSA-N 330.509 4.522 0 1 EJAF CN(C)C(=O)c1ccc2c(c1)[C@@H]1[C@H]([C@H]3CC[C@@H]1C3)[C@H](c1ccccc1)N2 3905418 PNIQDALMXTWOSU-MEQDMEQOSA-N 346.474 4.685 0 1 EJAF C[C@@H](Nc1ccnc2nc(N3CCCC3)c(F)cc12)c1ccccc1 26995859 ZZUYFGJTDRZRFQ-CQSZACIVSA-N 336.414 4.542 0 1 EJAF CCCCCC[C@@H]1C(=O)c2c(cc3cc(O)cc(O)c3c2O)C[C@H]1C 28363703 GSIHILDRGWUULW-WBMJQRKESA-N 342.435 4.918 0 1 EJAF OCCCCC[C@@H](O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 58590823 FLMSYKAOPCEYAU-GOSISDBHSA-N 338.369 4.959 0 1 EJAF COc1cccc(CN(C)C(=O)c2ccc(-c3cccc(C)c3)cc2)c1 73196158 LGIHQWVBULQIMC-UHFFFAOYSA-N 345.442 4.943 0 1 EJAF CCc1ccc(-c2cc(NCc3ccc(F)c(F)c3)ncn2)cc1 82160971 OIXXIQCTAJZFSM-UHFFFAOYSA-N 325.362 4.596 0 1 EJAF CN1[C@H]2CC[C@H]1CC(O[C@H](c1ccccc1)c1ccccc1F)C2 100834236 FLMFVONYZLSMMT-XGHQBKJUSA-N 325.427 4.557 0 1 EJAF c1ccc(CN(Cc2ccccc2)C23C[C@@H]4CC(C[C@H](C4)C2)O3)cc1 101619757 QNZMFDKYTCUALS-SIYKVTCMSA-N 333.475 4.994 0 1 EJAF Cc1ccccc1NCn1nc(-c2ccc(Cl)cc2)oc1=S 103230767 PEOFOTBBRAZXLU-UHFFFAOYSA-N 331.828 4.904 0 1 EJAF CCC1(CC)C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1OC 169324264 CQJHLOZJBMTYJX-LJQANCHMSA-N 339.435 4.598 0 1 EJAF CC(C)(C)c1ccc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c2n1 587080763 PJMNZDMXIWATJD-AWEZNQCLSA-N 327.815 4.585 0 1 EJAF O=C1c2ccccc2-c2cc(-c3ccc4c[nH]nc4c3)nc3cccc1c23 587107624 SFSNBUMPPWVACJ-UHFFFAOYSA-N 347.377 4.990 0 1 EJAF COc1c(F)ccc(F)c1-c1nc2cc(Cl)c(Cl)cc2[nH]1 587132337 BHYJNPJCQRQMRW-UHFFFAOYSA-N 329.133 4.824 0 1 EJAF Cc1cc2nc([C@@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)[nH]c2cc1F 587235408 LNJBHHBQXPCLEV-TZMCWYRMSA-N 347.434 4.561 0 1 EJAF COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1C(C)(C)C 587400926 UIFVFDKDFBCISO-LJQANCHMSA-N 339.435 4.590 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@H]1c1ccoc1)CC2=O 587478051 GCAUQUCYAPPIGO-UWJYYQICSA-N 340.419 5.000 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)([C@H](C)Cc1ccccc1)CC2=O 587488670 JXTFQCOAIHIWRJ-QRQCRPRQSA-N 338.447 4.947 0 1 EJAF C[C@@]1(c2nc3ccccc3o2)CC(=O)c2ccc3c(c2O1)CCCC3 587524054 JCTLFEGKBPVMRV-NRFANRHFSA-N 333.387 4.587 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(-c3nc4c(F)cc(F)cc4s3)n1)O2 587873513 GQZYADYJOIFPKR-UHFFFAOYSA-N 345.305 4.672 0 1 EJAF COc1ccc(/C=C/Cc2nc3ccc4c(c3[nH]2)CCCC4)c(OC)c1 587929327 NDUMRHIHIYNLQI-FNORWQNLSA-N 348.446 4.715 0 1 EJAF Cc1sc2c(c1C)CCN[C@H]2c1cccn1Cc1ccccc1F 963012930 RSHCJCNWBSQZIC-IBGZPJMESA-N 340.467 4.589 0 1 EJAF O=C(O)c1ccc([C@H]2Nc3ccc4ccccc4c3[C@H]3OCC[C@@H]23)cc1 13979840 QPAPROIOMJFPII-WMQCIHAUSA-N 345.398 4.782 0 1 EJAF O=C(CCCC1CCN(Cc2ccc(Cl)cc2)CC1)c1ncco1 29126583 GGRPJDSYSCGDAH-UHFFFAOYSA-N 346.858 4.593 0 1 EJAF CNC(=O)c1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 49785454 GUNNWTLARAIKMT-UHFFFAOYSA-N 343.839 4.567 0 1 EJAF CC[C@H](COc1cccc(Cl)c1)OC(=O)N[C@H](C)c1ccccc1 103188890 RVJWPYWAHBKUIO-RHSMWYFYSA-N 347.842 4.985 0 1 EJAF FC(F)(F)Oc1ccc(-c2ccc3cnc(C(F)(F)F)n3c2)cc1 114876745 VXUJOFHIKATQFY-UHFFFAOYSA-N 346.230 4.919 0 1 EJAF CN[C@@H]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[C@@H](c2ccccc2)C1 223181306 WHSFJJAVNLAHGJ-DENIHFKCSA-N 347.506 4.710 0 1 EJAF COc1cc2ccc(=O)oc2c(CC=C(C)C)c1OCC=C(C)C 238775807 RVMRFKYGMBOODR-UHFFFAOYSA-N 328.408 4.655 0 1 EJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 253947026 FDCINQSOYQUNKB-PZVKIFLGSA-N 332.484 4.530 0 1 EJAF Clc1ccc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc2c1 587085429 RZPBACPIPBSCLW-UHFFFAOYSA-N 341.201 4.994 0 1 EJAF COc1cc2nc(-c3[nH]c4ccc(F)cc4c3Cl)[nH]c2cc1F 587175556 VMVUFQSQHKOKIF-UHFFFAOYSA-N 333.725 4.651 0 1 EJAF CC(C)(C)CC(=O)Nc1cccc(-c2nc3cc(F)cc(F)c3[nH]2)c1 587242344 QXLQBFXSPNHYNV-UHFFFAOYSA-N 343.377 4.883 0 1 EJAF 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EJAF CC(=O)c1ccc2nc(C3(Nc4ccc(C)cc4)CCCC3)[nH]c2c1 587237275 PVOBEZXLXJDHHU-UHFFFAOYSA-N 333.435 4.955 0 1 EJAF Nc1c(-c2nc3c(Cl)cnc(Cl)c3[nH]2)ccc2ccccc12 587253648 FQRKMGRCOYONLB-UHFFFAOYSA-N 329.190 4.667 0 1 EJAF COc1cc2c3c(c1)O[C@]1(CCC[C@H](c4ccccc4)C1)[C@@H](C2)C3=O 587446769 FQIJRYWNPYGLCA-VPKVUBIPSA-N 334.415 4.539 0 1 EJAF O=C1C[C@@H](c2cc(Cl)ncc2Cl)Oc2c1ccc1c2CCCC1 587497878 HLLQVSMAGRJMQH-INIZCTEOSA-N 348.229 4.974 0 1 EJAF CCc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587603919 SIPIBHWJMWZROH-UGKGYDQZSA-N 346.382 4.658 0 1 EJAF C[C@]1(c2cccc3c2CCCC3)c2c(F)cccc2C[C@@H]2CCCN21 963106234 REMGBGIXVJNTNH-MBSDFSHPSA-N 335.466 4.989 0 1 EJAF C[C@@]1(c2cccc3c2CCCC3)c2c(F)cccc2C[C@H]2CCCN21 963106240 REMGBGIXVJNTNH-WZONZLPQSA-N 335.466 4.989 0 1 EJAF COc1ccc(C(=O)Nc2cc(Oc3ccc(O)cc3)ccc2C)cc1 1857633534 YFCIBBALNFJFGY-UHFFFAOYSA-N 349.386 4.754 0 1 EJAF Cc1ccc([C@@H](C)Nc2ccc3c(c2)N(C2CC2)[C@@H](C)C(=O)N3C)cc1 1857745625 UJLYWYBIZBFHNH-CVEARBPZSA-N 349.478 4.502 0 1 EJAF CC(=O)N[C@@H](c1ccccc1)c1nc(-c2cc3ccccc3o2)cs1 61903813 LGQUIKGEPRKCAT-IBGZPJMESA-N 348.427 4.782 0 3 EJAF CC(C)c1cccc(-c2nc3/c(=N/c4ccccc4)[nH]ccc3[nH]2)c1 74386371 LLDLHSMKZXDVFS-UHFFFAOYSA-N 328.419 4.914 0 3 EJAF Cc1cccc(C(=O)O[C@@H](CCN(C)C)c2ccc(Cl)cc2)c1C 13684919 GZRCSMMFRAKPDS-IBGZPJMESA-N 345.870 4.807 0 1 EJAF CCCCC(C(=O)Nc1ccc(C)cc1)C(=O)Nc1ccc(C)cc1 27441920 WUGDEAPHABDCLX-UHFFFAOYSA-N 338.451 4.687 0 1 EJAF CC[C@@H](C)c1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1 73297864 NCIHCGHFAWJELZ-SNVBAGLBSA-N 349.360 4.709 0 1 EJAF CC(=O)[C@@H]1C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCc1ccoc1 238759130 MFZHFXAJYFFGAC-VDRZXAFZSA-N 332.484 4.631 0 1 EJAF C/C=C(/C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@H](C)[C@@]12C 238759521 BRYHBHIVFOXTSH-DHGOMEPGSA-N 330.424 4.777 0 1 EJAF O=C1O/C(=C/c2nc3cc(Cl)c(Cl)cc3[nH]2)c2ccccc21 586905756 AQSHNYYUPCVPBU-VGOFMYFVSA-N 331.158 4.538 0 1 EJAF Cc1ccc(-n2ccnc2SCc2nc3cccc(C)c3[nH]2)c(C)c1 586967188 ZCWFUFSYELXUNL-UHFFFAOYSA-N 348.475 4.966 0 1 EJAF Fc1c(Br)cc2nc(/C=C\c3ccsc3)[nH]c2c1F 587024769 CEECQFINRYHWHO-UPHRSURJSA-N 341.180 4.836 0 1 EJAF c1ccc2c(c1)Sc1ccccc1N2CCc1nc2cnccc2[nH]1 587041450 ZBSDBALFAXEYQI-UHFFFAOYSA-N 344.443 4.803 0 1 EJAF CCc1ccc2nc(-c3cc(OC(C)(C)C)c(F)cc3N)[nH]c2c1 587136930 ZGZHWDFAGMBRFP-UHFFFAOYSA-N 327.403 4.691 0 1 EJAF CC(C)[C@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350089 DFCVROKLDDMESW-PZJWPPBQSA-N 340.394 4.695 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1cccc(-c4ccc(C)o4)c1)[C@@H](C2)C3=O 587456691 XRNFGFZGVVCWFK-JTSKRJEESA-N 346.382 4.752 0 1 EJAF C[C@]1(c2nccc3ccccc23)CC(=O)c2ccc3c(c2O1)CCCC3 587516653 ZCPALYSCNOFPEB-HSZRJFAPSA-N 343.426 4.994 0 1 EJAF CO[C@@H](c1ccccc1)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587523056 MSDLPUHIEVYVCY-VXKWHMMOSA-N 336.431 4.677 0 1 EJAF CC(C)CO[C@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1(C)C 587523336 LHDCLQKUHBTMQX-SIKLNZKXSA-N 342.479 4.741 0 1 EJAF Cc1cccc(OCc2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c1C 587564152 LCIVJFJUQWGKCF-UHFFFAOYSA-N 338.304 4.917 0 1 EJAF Cc1c(C2CCN(C(=O)OC(C)(C)C)CC2)[nH]c2cccc(F)c12 587637239 YJGOSHOWSIZTGF-UHFFFAOYSA-N 332.419 4.730 0 1 EJAF Cc1cccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587814368 HKBRFPDKZLRBDP-XIKOKIGWSA-N 348.259 4.694 0 1 EJAF Cc1cccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587816115 UOZULENOOVYJLQ-KPZWWZAWSA-N 348.259 4.694 0 1 EJAF OC1=C[C@@H](c2ccccn2)N(c2ccccc2)[C@@H](c2ccccn2)C1 653794081 IVNGSWABQQWLNF-LEWJYISDSA-N 329.403 4.611 0 1 EJAF O[C@@H](c1ccc(F)cn1)C1(c2ccc(Cl)c(Cl)c2)CCC1 653822815 JTOYOLXXCATBKR-HNNXBMFYSA-N 326.198 4.683 0 1 EJAF C[C@@]1([C@H]2C[C@H]3CC[C@H]2C3)c2ccsc2CCN1Cc1cccnc1 963001962 YLOPMUWGXGVLTP-HRDWYUFVSA-N 338.520 4.853 0 1 EJAF Clc1ccc2nc(-c3cscn3)n(Cc3ccccc3)c2c1 1857606948 GVMZHQYRILEXNH-UHFFFAOYSA-N 325.824 4.862 0 1 EJAF Fc1cccc(-c2cn3c(-c4ccc5ncccc5c4)cnc3cn2)c1 1857610226 DIGYETNLHIQYQL-UHFFFAOYSA-N 340.361 4.751 0 1 EJAF Cc1cccc(C)c1[C@H](O)c1nc(-c2cccc(C(F)(F)F)c2)c[nH]1 61897493 DXUIDLRPXMXJSJ-KRWDZBQOSA-N 346.352 4.794 0 3 EJAF C[C@](O)(c1cccc(F)c1)c1nc(/C=C/c2ccccc2)cs1 61930838 MWMWVWAYVBIXSC-VYENPZKTSA-N 325.408 4.708 0 3 EJAF CCN(CC)C(C)(C)CNc1cc(C2CC2)c(-c2ccccc2)nn1 15415 MMFITEKHJNCWSU-UHFFFAOYSA-N 338.499 4.553 0 1 EJAF CCCCCCOc1ccc(C(=O)NOCc2ccccc2)cc1 1858729 UHPVWQUTZDTIKG-UHFFFAOYSA-N 327.424 4.507 0 1 EJAF CCCCCC[C@H]1C(=O)c2c(cc3cc(O)cc(O)c3c2O)C[C@H]1C 28363697 GSIHILDRGWUULW-MLGOLLRUSA-N 342.435 4.918 0 1 EJAF CN(C)CCCCOc1ccccc1CCc1cccc(Cl)c1 29479682 BWNUBGLDKLIXSH-UHFFFAOYSA-N 331.887 4.846 0 1 EJAF CN(C)/C=C1\C(=O)N(c2ccc(Cl)c(Cl)c2)c2ccccc21 40718973 IFHPWXCMPNVMIW-RAXLEYEMSA-N 333.218 4.574 0 1 EJAF C[C@@H](Cc1ccccn1)c1nc2ccccc2n1Cc1ccccc1 53297564 LSSCKKXOZCBLRS-KRWDZBQOSA-N 327.431 4.826 0 1 EJAF O=N/C=C1\C=CC=CN1Cc1ccc(CN2C=CC=C/C2=C\N=O)cc1 139128480 RCHQMJPBCDVDHH-IWGRKNQJSA-N 346.390 4.673 0 1 EJAF C[C@H]1OC[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](N(C)C)CC[C@@]54C)[C@@H]2CC[C@H]13 238731132 KZDQCMANBVVZQK-PRHZQJPMSA-N 343.555 4.894 0 1 EJAF O[C@H]1CC[C@@H](c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)CC1 586895870 AMBHNUZZGGXELZ-XBXGTLAGSA-N 349.459 4.858 0 1 EJAF Clc1ccc(OCc2nc3ccccc3[nH]2)c(Br)c1 586977075 UGLOOZMYRLHHQV-UHFFFAOYSA-N 337.604 4.558 0 1 EJAF Cc1ccc2c3c(cc(-c4ccncc4F)nc13)-c1ccccc1C2=O 586996679 OXLXEIMLURWJKQ-UHFFFAOYSA-N 340.357 4.956 0 1 EJAF O=C(c1ccccc1)c1ccccc1C(=O)c1coc2ccccc12 587280518 INQLOARPSBSBDU-UHFFFAOYSA-N 326.351 4.895 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3c(c1)Cc1ccccc1-3)O2 587407278 ZGVSBARPFDYZDM-JOCHJYFZSA-N 341.410 4.855 0 1 EJAF COc1cc2c3c(c1)O[C@](c1cccc(C)c1)(C(C)(C)C)[C@@H](C2)C3=O 587444558 VHJCYNGEJXBLIH-JTSKRJEESA-N 336.431 4.693 0 1 EJAF CCCc1c(O)ccc2c1OC1(CC2=O)CC(c2ccccc2C)C1 587478753 HNNPVLLQJZWXIS-UHFFFAOYSA-N 336.431 4.935 0 1 EJAF CC[C@]1([C@H]2CC2(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587815914 RDSNIDGMHUITBK-SIMVJXQJSA-N 340.280 4.774 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@@H](C)[C@H](C)C2)N1 587818187 COYABCUOKXOGQK-BDBYMAIGSA-N 340.280 4.774 0 1 EJAF COc1ccc([C@@H](c2ccccc2)c2nc3cc(Cl)cnc3[nH]2)cc1 587933468 PDHKOOSWDXJZID-GOSISDBHSA-N 349.821 4.800 0 1 EJAF COc1cc(OC)c2[nH]c([C@H](C)Oc3ccc4ccccc4c3)nc2c1 587952132 YTMBNWAWUMXBMQ-ZDUSSCGKSA-N 348.402 4.873 0 1 EJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@]2(c1ccccn1)C1CCCC1 963096685 GAGPYTIPVQFQJK-SIKLNZKXSA-N 336.454 4.675 0 1 EJAF Cc1ccc(-c2csc([C@@](C)(O)c3cccc(F)c3)n2)cc1C 61926392 IEMYDZAIROAKGQ-IBGZPJMESA-N 327.424 4.822 0 3 EJAF Cc1ccc2onc(CCC3CCN(Cc4ccccc4)CC3)c2c1 13745741 WZVZDMSPGXVHOP-UHFFFAOYSA-N 334.463 4.981 0 1 EJAF CCOC(=O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1ccccc1 27089489 NGKLCPSKBRGFHH-UHFFFAOYSA-N 341.794 4.768 0 1 EJAF CCCCNc1ccc(C(=O)OCCN(CCCC)CCCC)cc1 29037918 FUNRREPYAKXTNV-UHFFFAOYSA-N 348.531 4.958 0 1 EJAF C[C@H](C(=O)NCCc1ccccc1)c1cccc(Oc2ccccc2)c1 43067376 QUCRVEZRJNONRI-SFHVURJKSA-N 345.442 4.941 0 1 EJAF CCCCOc1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1OC 95563139 ZZGAWDPSUDEJQW-HNNXBMFYSA-N 342.439 4.757 0 1 EJAF CCCCn1c(C)c(C)cc(NC(=O)c2cccc3ccccc23)c1=O 95604463 LMXRPBOFMWAPJK-UHFFFAOYSA-N 348.446 4.671 0 1 EJAF O=C(Nc1ncccn1)c1cccc(-c2ccc3ccccc3c2)c1 299834343 LFHNMNSRGMIXAY-UHFFFAOYSA-N 325.371 4.549 0 1 EJAF Cc1ccc2c3c(c4c(nc13)[C@@H]1O[C@]1(C)CC4)-c1ccccc1C2=O 587103619 ZABQTSITFAYVQB-FCHUYYIVSA-N 327.383 4.531 0 1 EJAF COc1ccc2[nH]c3c(c2c1)CCc1c-3nc2cccc3c2c1CC3 587212202 QCDVUHSBZCJCHD-UHFFFAOYSA-N 326.399 4.589 0 1 EJAF CCC[C@]1(c2cc(C)sc2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587454433 YSZKTUBHXFUFBE-OXQOHEQNSA-N 342.460 4.817 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc(C)ccc2C[C@H]1C 587476676 ABUJCBNSGNSLNT-PEBXRYMYSA-N 336.431 4.706 0 1 EJAF CCOc1cc(-c2cccc(F)c2)nn1-c1cccc2ncccc12 587872344 VJEXJBPJAQYJFN-UHFFFAOYSA-N 333.366 4.625 0 1 EJAF COc1cccc(CCc2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c1 587929913 AKHCZIZGNZXCKI-UHFFFAOYSA-N 338.304 4.515 0 1 EJAF CC(=O)N1N=C(c2ccccc2C)O[C@@H]1c1ccc(Cl)c(Cl)c1 653716307 XADGXWVMHPJHJA-QGZVFWFLSA-N 349.217 4.541 0 1 EJAF Cn1c2c(c3ccccc31)CN(CCCCCc1ccccc1)CC2 13476817 OUNLJCRDYBYRJS-UHFFFAOYSA-N 332.491 4.949 0 1 EJAF Oc1cccc(C2=Cc3ccc(O)cc3C23Cc2ccccc2C3)c1 13487456 GWRXSPPQGAVBCP-UHFFFAOYSA-N 326.395 4.689 0 1 EJAF in-vivo COc1ccc([C@H](Cc2ccccc2-n2cccc2)n2ccnc2)cc1 28243318 XTHUDVDTBSMOEK-QFIPXVFZSA-N 343.430 4.515 0 1 EJAF CCn1cc(-c2nc3ccccc3o2)c(=O)c2cc(F)c(Cl)cc21 42922605 NLAGKOJYUWGWKE-UHFFFAOYSA-N 342.757 4.622 0 1 EJAF Nc1ccnc2ccc(NC(=O)CCCCCc3ccccc3)cc12 45210029 HKHJNWYKLLRAEO-UHFFFAOYSA-N 333.435 4.559 0 1 EJAF c1ccc(CCCNCC2c3ccccc3Cc3ccccc32)cc1 45386771 UTYFBWKQSXSRBL-UHFFFAOYSA-N 327.471 4.945 0 1 EJAF CC1(C)CC(=O)c2ccc(-c3ccc(Br)s3)nc2C1 66077281 FQPDSDIDDBHISM-UHFFFAOYSA-N 336.254 4.728 0 1 EJAF Cc1cnc(-c2cnc(NC3CCCC3)nc2-c2ccc(F)cc2)o1 82164066 RVQDADGJEQYOPA-UHFFFAOYSA-N 338.386 4.601 0 1 EJAF CC1(C)C[C@](CCNCc2ccccc2)(c2ccc(F)cc2)CCO1 96940354 CUCKSFZHRXPXND-JOCHJYFZSA-N 341.470 4.832 0 1 EJAF Cc1csc2ccc(N3CCN(c4cnccc4C4CC4)C3=O)cc12 144311013 CPOVLNNHOFCNNI-UHFFFAOYSA-N 349.459 4.929 0 1 EJAF COC(=O)c1ccc2nc(/C=C\c3cccc(Cl)c3Cl)[nH]c2c1 587055606 VKDRMBSBYAVCKB-VURMDHGXSA-N 347.201 4.827 0 1 EJAF Fc1cc(C(F)(F)F)c2[nH]c(CNc3ccccc3Cl)nc2c1 587062428 SLSKMTPRACLDEI-UHFFFAOYSA-N 343.711 4.986 0 1 EJAF FC(F)(F)c1cc2nc(-c3cc(Cl)nc4ccccc34)[nH]c2cn1 587085261 PCGLUJHKMDCYGL-UHFFFAOYSA-N 348.715 4.845 0 1 EJAF Cc1cnc(Cl)c2nc(-c3ccc(-c4ccccc4N)cc3)[nH]c12 587250775 PHNNNEVALWCSPW-UHFFFAOYSA-N 334.810 4.836 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c[nH]c3cc(Cl)ccc13)O2 587380447 UXOULXKTHRLOBK-IBGZPJMESA-N 340.810 4.593 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1c(F)ccc(C)c1F)CC2=O 587465121 AUPZYLAMVLGPOX-MRXNPFEDSA-N 332.346 4.638 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)([C@@H](C)Oc1ccccc1)CC2=O 587487458 VUMDJWJTPOXQRE-SZNDQCEHSA-N 340.419 4.536 0 1 EJAF O=C1C[C@@H](c2cccc(OCCF)c2)Oc2c1ccc1c2CCCC1 587504497 JDJWOFAXGPPGCX-FQEVSTJZSA-N 340.394 4.620 0 1 EJAF CCc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587602296 JCRDHCLUBPLXPZ-UGKGYDQZSA-N 346.382 4.658 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC(C)(C)C2)N1 587824586 XPOORUMRTXWQQH-MGPLVRAMSA-N 326.253 4.528 0 1 EJAF O=C(O)CCCCCC/C=C\C[C@@H]1O[C@@H]1CCCCCCCCO 13587466 QNZRZXBHEQBKPZ-WDVNOTDGSA-N 340.504 4.848 0 1 EJAF CCC[C@H](C)COC(=O)c1cccc(C(=O)OC[C@@H](C)CCC)c1 40876717 RKLIVOWOUQBRSE-HOTGVXAUSA-N 334.456 4.873 0 1 EJAF Oc1cccc([C@]23CCC[C@H](C2)N(C/C=C/c2ccccc2)CC3)c1 66104996 ZWHGAGOYWHEALB-ZRZOGXOHSA-N 333.475 4.992 0 1 EJAF CC(=O)[C@@H](CCCCCCCCCO)CCCCCCC(=O)O 169322242 AERDHXBXASVGBL-SFHVURJKSA-N 328.493 4.730 0 1 EJAF CC1=CC[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)O 238779376 LQOQUVKDAZZZJV-JCRWAUQASA-N 336.472 4.741 0 1 EJAF Oc1ccccc1-c1nc(-c2ccc(Oc3ccccc3)cc2)no1 299870163 VYJKGDKIWSNUFP-UHFFFAOYSA-N 330.343 4.902 0 1 EJAF O=C1O/C(=C/c2nc3cc(Cl)cc(Cl)c3[nH]2)c2ccccc21 586905747 AMIQWOHGQQFCKK-NTUHNPAUSA-N 331.158 4.538 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CC)([C@H]1CCOC(C)(C)C1)CC2=O 587484312 SPWGUQMYDNSGCL-QKKBWIMNSA-N 346.467 4.664 0 1 EJAF O=C1C[C@](Cc2ccccc2)(C(F)F)Oc2c1ccc1c2CCCC1 587508209 TXKQJJAKSISFQW-OAQYLSRUSA-N 342.385 4.777 0 1 EJAF Fc1ccc(-c2[nH]c3ccc(F)c(Cl)c3c2-n2ccnc2)cc1 587630050 FCRCBUFKOJJNPR-UHFFFAOYSA-N 329.737 4.952 0 1 EJAF Cc1cc(C)cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587818544 IMNKRHYMIHWXPX-SGTLLEGYSA-N 348.259 4.829 0 1 EJAF Cc1sccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587842890 HAIGREKHGBBANI-ANRSDYALSA-N 340.261 4.582 0 1 EJAF Clc1cncc2nc([C@@H](Cc3ccccc3)c3ccccc3)[nH]c12 587956275 QEQCQTIRZXKTKE-INIZCTEOSA-N 333.822 4.986 0 1 EJAF CCOC(=O)Cc1ccc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c2c1 587969943 WCWPJYLAUVAOKM-HUUCEWRRSA-N 328.456 4.598 0 1 EJAF CN(C)Cc1csc([C@@H]2NCCc3cc(-c4ccccc4)ccc32)c1 962666574 NCBYLOKCXOWWOL-JOCHJYFZSA-N 348.515 4.712 0 1 EJAF CCCCC[C@H](C)[C@H](C)C[C@@H](C[C@H]1CCCC(=O)O1)OC(C)=O 2356374180 PJIVBHBJYPHKBW-IDCNUPLLSA-N 326.477 4.647 0 1 EJAF COC(=O)C(=CC[C@@H]1O[C@@H]2C=C(C)CC[C@@H]2[C@H]1C)CCC=C(C)C 2356464591 PACASBDEISTIRK-RSPOEFSDSA-N 332.484 4.982 0 1 EJAF CC(C)N1C(=O)COCc2ccc(-c3cccc(C(F)(F)F)c3)cc21 74374869 CMFJLKHRUOHQFV-UHFFFAOYSA-N 349.352 4.644 0 3 EJAF COc1ccc([C@H](Cc2cccc(-n3cccc3)c2)n2ccnc2)cc1 28235289 AWBZDQSIRXGZNS-QFIPXVFZSA-N 343.430 4.515 0 1 EJAF COC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1 29249786 CPWCZAGTADVGTE-UHFFFAOYSA-N 337.162 4.980 0 1 EJAF CC[C@@H](C)C(=O)c1c(O)cc2c3c1OC(C)(C)[C@H]1CC[C@@](C)(C[C@@H]31)O2 169294377 FUOLYAMVOGPERE-WBSWQSFASA-N 344.451 4.827 0 1 EJAF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3ccnc(C)c3[nH]2)cc1 586881059 SWPXVXMMTYCNTL-UHFFFAOYSA-N 343.386 4.607 0 1 EJAF Cc1nc(Br)sc1-c1nc2cc3ccccc3cc2[nH]1 587011962 TYNXSUSWUQPMGE-UHFFFAOYSA-N 344.237 4.911 0 1 EJAF CCc1cc(OCc2nc3ccc4ncccc4c3[nH]2)ccc1Cl 587052824 OQDRVYYYGQREQV-UHFFFAOYSA-N 337.810 4.906 0 1 EJAF CCO[C@@H]1CCc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587099938 YKZJLMIMHCCUHQ-QGZVFWFLSA-N 329.399 4.778 0 1 EJAF COc1cccc2nc(-c3ccccc3C(=O)c3ccc(F)cc3)[nH]c12 587163789 TUVNWPUEJJNGPS-UHFFFAOYSA-N 346.361 4.609 0 1 EJAF Nc1ccc(/C=C\c2nc3cc(Cl)cc(Br)c3[nH]2)cc1 587251429 GUYWFNVCQZHNHW-UTCJRWHESA-N 348.631 4.731 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Cl)c(F)c(Cl)c1)O2 587383412 ZXWCRHBNEQBHDL-AWEZNQCLSA-N 340.181 4.730 0 1 EJAF O=C1C[C@H](c2c(Cl)ccnc2Cl)Oc2c1ccc1c2CCCC1 587499089 KZSZQNDDFREYRH-OAHLLOKOSA-N 348.229 4.974 0 1 EJAF Cc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587821940 YXFPZIHBEGKHDT-DIFFPNOSSA-N 334.232 4.520 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@]1(CCC)c1cn(CC)nc1C 963235569 XAFBOAXFPWTRBM-HTAPYJJXSA-N 339.527 4.912 0 1 EJAF Cc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(Cl)c(Cl)c2)cc1 1772581105 IQPUELROCIIMFK-JKSUJKDBSA-N 349.257 4.876 0 1 EJAF C=C1C(c2ccccc2F)=CC(=O)N1c1ccc(Br)cc1 1857576931 XSXUYALIQBHOMF-UHFFFAOYSA-N 344.183 4.532 0 1 EJAF CO[C@@H]1OC[C@]23CC[C@H](C)[C@](C)(CCC(C)=CC(=O)O)[C@H]2CCC=C13 2356510305 UTAJEJCDJVHKET-NXUBFONISA-N 348.483 4.559 0 1 EJAF Clc1ccc([C@]2(Cn3ccnc3)OCc3ccccc32)c(Cl)c1 4245 RSQAKYTWULYVRE-GOSISDBHSA-N 345.229 4.664 0 1 EJAF O=[S@]1c2ccccc2SN1C(c1ccccc1)c1ccccc1 6578927 JJKCNFOMDYVOON-HSZRJFAPSA-N 337.469 4.822 0 1 EJAF COc1c(O)c2c(c3c(=O)occc13)CC[C@H]1C(C)(C)CCC[C@]21C 13483204 STZUUHIHHBZZPI-QKKBWIMNSA-N 342.435 4.537 0 1 EJAF biogenic CC(C)[C@@H](c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2 13741440 SHPVIVQZNPRWJX-SFHVURJKSA-N 326.436 4.792 0 1 EJAF Cc1cc(Cl)ccc1N1CCN(C[C@H]2C[C@@H]2c2ccccc2)CC1 13814458 IIRIYSMJEARNKO-UYAOXDASSA-N 340.898 4.574 0 1 EJAF CC(=O)Oc1c(-c2ccccc2)c(-c2ccccc2)n2ncccc12 13859753 IQWJITMJTXMVPQ-UHFFFAOYSA-N 328.371 4.594 0 1 EJAF CCCC(=O)c1c(O)c2c(-c3ccccc3)cc(=O)oc2c2ccoc12 15221678 WUIYLXXBSXOSSJ-UHFFFAOYSA-N 348.354 4.895 0 1 EJAF biogenic CCN[C@@H]1CCCc2nc(-c3c(CC)cccc3CC)cc(OC)c21 29053185 LOGDISOWGIAGFG-QGZVFWFLSA-N 338.495 4.869 0 1 EJAF Brc1ccc2[nH]c3c(c2c1)CCC[C@H]3Nc1ccccn1 43021429 AXSGAGOQUCLGNJ-OAHLLOKOSA-N 342.240 4.815 0 1 EJAF Cc1cccc(Cn2c(C(C)(C)N)nc3cc(C(F)(F)F)ccc32)c1 72117091 LTNBLABBWZOKNY-UHFFFAOYSA-N 347.384 4.606 0 1 EJAF Cc1cnc(-c2cnc(N[C@@H]3CCCC[C@@H]3C)nc2-c2ccco2)o1 82165401 FTGSSFKYYYOUNQ-SWLSCSKDSA-N 338.411 4.691 0 1 EJAF Nc1ccnc(Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1 84603050 UYHQZAYRYVKPCY-UHFFFAOYSA-N 346.312 4.614 0 1 EJAF CCC[C@@H](COc1ccc(C(=O)OCC)cc1)Cc1ccccc1 103180396 CSEGIWQBAUCINB-GOSISDBHSA-N 326.436 4.901 0 1 EJAF CCCCOc1cc(F)ccc1[C@@H]1COC(c2c(F)cccc2F)=N1 103286600 HTKAMVFWSDTXMF-INIZCTEOSA-N 349.352 4.801 0 1 EJAF CCc1cc([C@H]2[C@@H](c3ccc(Cl)cc3)C[C@@H]3CC[C@@H]2N3C)on1 169340088 ZJSJRAMPYCUPKH-ZMMAXQRCSA-N 330.859 4.624 0 1 EJAF C[C@H]1C(=O)S[C@@](C)(Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O 169720252 ITHNAPRIESNTPI-BLVKFPJESA-N 344.863 4.787 0 1 EJAF CCCc1c(-c2ccccc2)nc2c(-c3ccccc3)c(C)nn2c1O 239073267 GUULFTQGWOVULG-UHFFFAOYSA-N 343.430 5.030 0 1 EJAF CC1(C)[C@H]2CC[C@H](CNc3cc(Oc4cccc(F)c4)ncn3)[C@H]1C2 299884195 SPRYNMUGGOWIFU-JKIFEVAISA-N 341.430 4.892 0 1 EJAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1 586892230 VZICVWKIWVWYOD-BDJLRTHQSA-N 334.341 4.727 0 1 EJAF Clc1nc(-c2nc3c(Cl)cncc3[nH]2)ccc1-c1ccccc1 587083710 HKQWMOMNGFIDCH-UHFFFAOYSA-N 341.201 4.994 0 1 EJAF CCCC(=O)O[C@H](C)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587105580 ACTZLAROESGVTM-CYBMUJFWSA-N 345.398 4.851 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccs1)(c1ccccc1C)O2 587411533 CWLJAXPIAHSODL-NRFANRHFSA-N 349.455 4.856 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(C=C(SC)SC)CC2=O 587491170 JWYBTRVABVRPMX-KRWDZBQOSA-N 338.494 4.636 0 1 EJAF CCc1[nH]c2cc(F)ccc2c1C(=O)c1ccc(Br)cc1 587632652 OBGCXURVFCXFIA-UHFFFAOYSA-N 346.199 4.863 0 1 EJAF O=C(O)c1cc(F)cc2nc(/C=C/c3cccc4ccccc34)[nH]c12 587969382 RUHNSKRMMZMCLD-CMDGGOBGSA-N 332.334 4.724 0 1 EJAF CO[C@@H]1OC2(CCC(NCC3CCCCC3)CC2)c2ccccc21 1857544905 XDSZKZOLLACLGI-TWMPVWRBSA-N 329.484 4.670 0 1 EJAF O[C@H](c1ccccc1)c1nc(-c2ccc(Oc3ccccc3)cc2)c[nH]1 61904856 ZZOWLNQEGBMZEH-OAQYLSRUSA-N 342.398 4.951 0 3 EJAF O=c1[nH]c(=S)[nH]c2c1[C@@H](C1CCCCC1)O[C@H](C1CCCCC1)C2 95569552 HODJWLQOPNOQNN-DOTOQJQBSA-N 348.512 4.575 0 3 EJAF Cc1cc(O)c(C[C@@H]2[C@](C)(O)CC[C@H]3C(C)(C)CCC[C@]32C)c(O)c1 13309927 APLGGFLATUGFCO-SEIRJHJZSA-N 346.511 4.942 0 1 EJAF biogenic O[C@@H](c1ccc(F)cc1)C1CCN(CCCCc2ccccc2)CC1 13740933 VDIAGIXWYFPSJN-QFIPXVFZSA-N 341.470 4.594 0 1 EJAF CCCCc1nc2cccc(Cl)c2c2nc(-c3ccccc3)nn12 27209624 CRTBOMPXAAGDCM-UHFFFAOYSA-N 336.826 4.941 0 1 EJAF Fc1cccc(Oc2ccc(OCCO[C@H]3CCCCO3)cc2)c1 28824645 HRNOJIAOMBFMSE-IBGZPJMESA-N 332.371 4.540 0 1 EJAF COc1cc(NCCCCCCNC(C)C)c2nc(C)cc(C)c2c1 29569534 WXGGZRYOTOUBNN-UHFFFAOYSA-N 343.515 4.831 0 1 EJAF COc1cc2c(cc1OC)-c1cc3cc(C(F)(F)F)ccc3n1CC2 45317503 OCPXDPOCBMWDRH-UHFFFAOYSA-N 347.336 4.900 0 1 EJAF O=C(Nc1nc(-c2ccccc2)c(-c2ccccn2)s1)c1ccco1 96927335 KSEMQTMYQFMLHK-UHFFFAOYSA-N 347.399 4.717 0 1 EJAF CN1[C@H]2CC[C@H]1CC(O[C@H](c1ccccc1)c1ccc(F)cc1)C2 100834266 UZEZLUPDWQLMSD-IRFCIJBXSA-N 325.427 4.557 0 1 EJAF CCN(CC)CCN1CC[C@H]2c3ccccc3[C@H](c3ccccc3)[C@H]2C1 169318101 HTIBCIXVWNJQIU-XWGVYQGASA-N 348.534 4.579 0 1 EJAF Cc1ccc2c(c1F)[C@@H]1CCN[C@@H](Cc3cccc4ccccc34)[C@H]1N2 253694814 WHVXCZHAEQZAPK-LEDOBFOHSA-N 346.449 4.770 0 1 EJAF Clc1cnc2nc(-c3ccc(-c4ccccc4)c(Cl)n3)[nH]c2c1 587084256 VTOBQCKAEVVWRH-UHFFFAOYSA-N 341.201 4.994 0 1 EJAF O=C1c2ccccc2-c2cc(-c3c[nH]c4cnccc34)nc3cccc1c23 587105711 FPOIVTOVYCNOPU-UHFFFAOYSA-N 347.377 4.990 0 1 EJAF C[C@H](Oc1ccc(F)cc1)c1nc2cccc(OC(F)(F)F)c2[nH]1 587168327 FUEIVZLKRGWTRM-VIFPVBQESA-N 340.276 4.741 0 1 EJAF CCO[C@@H](C)c1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587399409 ISDBMEYVOKCFJI-QKKBWIMNSA-N 339.435 4.555 0 1 EJAF COc1ccc(F)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1F 587507629 RPGZAIGDXJAJOY-KRWDZBQOSA-N 344.357 4.559 0 1 EJAF C=C=C[C@@]1(C(C)(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587812845 LHAWKBGOZCRAKQ-PIGZYNQJSA-N 338.264 4.705 0 1 EJAF CC(C)/C=C/[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587816676 ZSPFNFICWLTIEN-ZVHVIUEGSA-N 326.253 4.550 0 1 EJAF CCCN1[C@H](c2cc(-c3ccccc3)[nH]n2)c2ccccc2C[C@H]1C 963235439 WMAICIYBYCTVAH-ZHRRBRCNSA-N 331.463 4.823 0 1 EJAF Oc1nc2ccc(-c3c(Cl)cccc3OC(F)(F)F)cc2o1 1857640073 QCALSLDNUJEBLG-UHFFFAOYSA-N 329.661 4.752 0 1 EJAF CCN(CC)C(=O)[C@H]1Sc2ccccc2-c2[nH]c3ccccc3c21 23946 COBNEDJREBZQNL-IBGZPJMESA-N 336.460 4.850 0 1 EJAF CC(C)CNC(=O)c1c(-c2ccccc2Cl)noc1-c1ccoc1 774905 NZDPAHVZWWKOIG-UHFFFAOYSA-N 344.798 4.641 0 1 EJAF CC(C)[C@@H](C)NC(=O)c1c(-c2ccccc2F)noc1-c1ccoc1 775367 BZBNSMAAKKXUDC-GFCCVEGCSA-N 342.370 4.515 0 1 EJAF Cc1ccc(F)cc1-c1cc(Nc2ccc(Cl)cc2)nc(N)n1 26378499 GIAOKJRHBRIFJO-UHFFFAOYSA-N 328.778 4.570 0 1 EJAF Cc1ccc2c(c1)[C@H]1[C@@H](OCC(C)C)c3ccccc3[C@@H]1N(C)C2=O 28955672 MSRUBKKSENKSRH-HKBOAZHASA-N 335.447 4.633 0 1 EJAF CC[C@H]1CCC[C@@]23CCN(CC4CCC4)[C@@H](Cc4ccc(O)cc42)[C@H]13 29478867 CYFYRIVKNQIWBN-KEIZBESESA-N 339.523 4.887 0 1 EJAF CC(=O)c1cccc(C(C)(C)NC(=O)Oc2ccc(Cl)cc2)c1 95572323 OORKHQSXFNTMDV-UHFFFAOYSA-N 331.799 4.566 0 1 EJAF Oc1ccc2c(c1)Oc1[nH]c(=S)[nH]c(=S)c1[C@H]2c1ccccc1 103290833 GCINPRREPDZSGF-ZDUSSCGKSA-N 340.429 4.793 0 1 EJAF Cc1cccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)c1 144368028 XWGVPJHONDGYSN-UHFFFAOYSA-N 340.382 4.970 0 1 EJAF COC(=O)c1ccc(Oc2ccc3nc(C4=CCCC4)[nH]c3c2)cc1 586883694 KXTBETIANNLPIE-UHFFFAOYSA-N 334.375 4.709 0 1 EJAF 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4.526 0 1 EJAF O=C(c1ccco1)c1c(-c2ccccn2)[nH]c2cc(Cl)c(F)cc12 587632312 UEANDKAYBPIFQH-UHFFFAOYSA-N 340.741 4.846 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2cc(Cl)c(F)cc2[nH]1 587930779 PRTQAGNSZDZUPI-ADLMAVQZSA-N 330.790 4.809 0 1 EJAF CCCCc1ccc(-c2nc(C)c(-c3ccnc(NC#N)n3)s2)cc1 653840579 BMMFBTXVYBZJLF-UHFFFAOYSA-N 349.463 4.811 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCCc3c(C)cccc32)N1 962951852 PEZGCXYOZCBCOL-HJPURHCSSA-N 330.475 4.981 0 1 EJAF FC(F)Oc1ccc([C@@H]2NCCc3c(Cl)cc(Cl)cc32)cc1 963127109 ZEEUPLTXZAUHBA-HNNXBMFYSA-N 344.188 4.830 0 1 EJAF Cc1ccc([C@@H](N)Cc2c(C)[nH]c3ccc(Br)cc23)cc1 1857537933 UCTXKGJKJHTHPK-KRWDZBQOSA-N 343.268 4.790 0 1 EJAF Fc1ccc(-c2cn3nc(-c4c[nH]c5ccccc45)sc3n2)cc1 1857554662 CINBWPBPXMUNMR-UHFFFAOYSA-N 334.379 4.745 0 1 EJAF O=[S@@](Cc1cncs1)[C@@H](c1ccccc1)c1ccc(Cl)cc1 1857569048 VUCCVUMORSZKOG-JTSKRJEESA-N 347.892 4.835 0 1 EJAF CCOCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21 6716345 PFCYQMFWFCEFGN-HBFSDRIKSA-N 340.419 4.652 0 1 EJAF 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CC[C@@H](Oc1ccccc1Cl)c1nc2cc(OC)c(F)cc2[nH]1 587061884 KRDHSBOWQNDDKT-CQSZACIVSA-N 334.778 4.894 0 1 EJAF C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2cncc(Cl)c2[nH]1 587068915 FTVXLRKYLUGPLG-VIFPVBQESA-N 334.206 4.641 0 1 EJAF Fc1cc(F)c2[nH]c([C@H]3CCCN3Cc3ccc(Cl)cc3)nc2c1 587074681 VDCWYZSLEVQRBD-MRXNPFEDSA-N 347.796 4.832 0 1 EJAF Clc1ccc(-c2cnccc2-c2nc3cc4[nH]ncc4cc3[nH]2)cc1 587076157 KDYKPPALQMANAX-UHFFFAOYSA-N 345.793 4.822 0 1 EJAF CCc1ccc2nc([C@@H](N)Cc3c[nH]c4cc(Cl)ccc34)[nH]c2c1 587081256 YOLONIBIHUWCKE-HNNXBMFYSA-N 338.842 4.503 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)C(Br)=CC3 587101211 FCSJFVHXQYUNIW-UHFFFAOYSA-N 348.199 4.738 0 1 EJAF Cc1ccc2c3c(c4c(nc13)C(=O)[C@H](C)CC4)-c1ccccc1C2=O 587101470 TXIDZRVWFJLSIX-GFCCVEGCSA-N 327.383 4.520 0 1 EJAF C[C@H](Oc1ccc(F)c(F)c1)c1nc2cnc3ccccc3c2[nH]1 587148890 DRQKEPSIWKUBOV-JTQLQIEISA-N 325.318 4.529 0 1 EJAF Cc1ccc(-n2cccc2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C)c1 587389702 IQRAHHFEPVRUSE-NRFANRHFSA-N 346.430 4.691 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)[nH]c3c(C)ccc(C)c13)O2 587397089 RUURJQHQQIYCBO-KRWDZBQOSA-N 334.419 4.690 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C(=O)C3CCCC3)cc1)O2 587406874 WQBGGBCIGJJWKQ-FQEVSTJZSA-N 349.430 4.657 0 1 EJAF O=C1C[C@H](c2cc(Cl)cc(F)c2O)Oc2c1ccc1c2CCCC1 587505450 LABHKCZTGCPQPH-QGZVFWFLSA-N 346.785 4.770 0 1 EJAF CC[C@H](C)c1ccc2[nH]c(-c3ccc(F)cc3)c(S(C)(=O)=O)c2c1 587642602 OLEOFYIIBWKFCF-LBPRGKRZSA-N 345.439 4.891 0 1 EJAF COc1cccc(Cc2nc3cc(Br)c(C)c(C)c3[nH]2)c1 587931844 OUZMFZMIGGDCQH-UHFFFAOYSA-N 345.240 4.542 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccnc(C(C)(C)C)c2)N1 962959800 QTFAZKPDJNJTAO-YWZLYKJASA-N 333.479 4.874 0 1 EJAF Cc1ccc([C@@H](O)c2nc(-c3cccc4ccccc34)c[nH]2)c(C)c1 61927553 NKYGCWUCQAVWEO-OAQYLSRUSA-N 328.415 4.928 0 3 EJAF CN(C)C(=O)c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@H]1[C@H](c1ccccc1)N2 13132708 PNIQDALMXTWOSU-NNLUDWOUSA-N 346.474 4.685 0 1 EJAF COc1ccc2cc(-c3ccccc3)c(SCCN(C)C)nc2c1 26378992 BISSAMOOVVFRTN-UHFFFAOYSA-N 338.476 4.564 0 1 EJAF Clc1ccc2c(c1)[C@H]1CCN[C@H](Cc3cccc4ccccc34)[C@@H]1N2 26668034 SWAXUOIPNPGYRL-STZQEDGTSA-N 348.877 4.976 0 1 EJAF CCOC(=O)c1oc2cc(-c3ccccc3Cl)cc(O)c2c1C 28382092 SYZHNYJCOJTVCK-UHFFFAOYSA-N 330.767 4.944 0 1 EJAF CC(C)[C@H](c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 28520499 RLLAQGUARIWLLV-MRXNPFEDSA-N 344.810 4.789 0 1 EJAF Cc1cccc(NC(=O)c2ccccc2Cn2ccc3cnccc32)c1 28571254 NDJYMUHSOSYJNC-UHFFFAOYSA-N 341.414 4.645 0 1 EJAF COc1cc(/C=C\c2nc3ccccc3[nH]2)ccc1Br 586975796 FXMCMAFCCRWLBD-CLFYSBASSA-N 329.197 4.504 0 1 EJAF Cc1cc(F)c2[nH]c([C@@H](NC(=O)OC(C)(C)C)C3CCCC3)nc2c1 587224113 DQBYZUULEXJFNQ-HNNXBMFYSA-N 347.434 4.766 0 1 EJAF Nc1cc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)c2ccccc2c1 587251772 MOGLHRANIIGLKC-UHFFFAOYSA-N 329.190 4.667 0 1 EJAF CCN(C)c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587507036 QNXHQOZJRGQGHI-NRFANRHFSA-N 335.447 4.728 0 1 EJAF Cc1cc(C)cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587821900 YOWPSUWOOGDTSA-SGTLLEGYSA-N 348.259 4.829 0 1 EJAF Cc1c(F)ccc2c1[C@H](c1c(Cl)n(C)c3ccccc13)NCC2 962145079 LSYBBMVNXYFJRP-GOSISDBHSA-N 328.818 4.514 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2c(F)cc(C)cc2F)N1 962962551 WDEWTOMYKIGXNT-ODXCJYRJSA-N 326.390 4.768 0 1 EJAF CC1=CC(C)(C)CC[C@@]12c1cccc(Br)c1CCN2C 963279315 GVIAZELAWSZJLJ-SFHVURJKSA-N 334.301 4.899 0 1 EJAF O=C(/C=C/c1ccccc1)Nc1cccc(-c2n[nH]c3ccccc23)c1 1772578971 LSJGGLLKGGRGAT-BUHFOSPRSA-N 339.398 4.882 0 1 EJAF COc1ccc(P2(=O)Oc3ccccc3-c3ccccc3O2)cc1 1772609965 JEKAOQANEOSOFL-UHFFFAOYSA-N 338.299 4.652 0 1 EJAF CC(=O)C[C@@H](c1c(O)c2ccccc2oc1=O)C1CCCCCCC1 1857578548 GYGPNWSMDBCPED-QGZVFWFLSA-N 342.435 4.922 0 1 EJAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC(C)=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857623187 IQGZWLYDESGLID-ZNEJOWEXSA-N 330.512 4.905 0 1 EJAF COC(=O)C=C(C)CC[C@@]1(C)[C@@H]2C[C@@H](O)C=C(C)[C@@]2(C)CC[C@H]1C 2356657447 GORPKZYGDKNNSA-LFERKSGWSA-N 334.500 4.656 0 1 EJAF CC(=O)N[C@@H](c1ccccc1)c1nc(-c2ccc(C)c(C)c2)cs1 61927131 IAERFYORKCERTQ-IBGZPJMESA-N 336.460 4.652 0 3 EJAF CC[C@H](C(=O)Nc1ccccc1N1CCCC1)c1ccccc1F 95555024 PLFHJPATEXMWGD-HNNXBMFYSA-N 326.415 4.558 0 3 EJAF C[C@H]1CCCC[C@H]1n1c(-c2ccccn2)nc2cc(C(=O)O)ccc21 13588415 FAKPTXJWURCYDX-SUMWQHHRSA-N 335.407 4.548 0 1 EJAF O=C(c1ccccc1)[C@H](c1ccccc1)[C@@H]1OCCc2ccccc21 25978334 GFSNZFALFGDWIM-JTHBVZDNSA-N 328.411 4.967 0 1 EJAF CC(=O)[C@@H]1CC[C@@H]2/C(=C/C=C3CCC4(CC3)OCCO4)CCC[C@@]21C 26637178 SJOFXADKSOKBLK-ILMPXFDCSA-N 344.495 4.962 0 1 EJAF CC1(C)C(=O)NC(SC2CCCCC2)=N/C1=C/c1ccccc1 33836665 CMJYILLTYBMZAF-DTQAZKPQSA-N 328.481 4.605 0 1 EJAF Nc1cc(F)ccc1Nc1ccc2c(c1)Oc1ccccc1NC2=O 49784816 CFRMFDIBPWWRNM-UHFFFAOYSA-N 335.338 4.510 0 1 EJAF COc1cccc(-c2nc3ccccc3nc2-c2cccc(OC)c2)c1 71282002 ITCIMZSMEKXXFM-UHFFFAOYSA-N 342.398 4.981 0 1 EJAF Cn1s/c(=N/c2ccc(Cl)cc2)nc1-c1ccccc1Cl 103182766 GIDPIVAGZSPVSH-OBGWFSINSA-N 336.247 4.688 0 1 EJAF O=C(O)/C=C\c1ccccc1-c1nc2cc(Cl)c(Cl)cc2[nH]1 586881515 GWZHBECTHPGYPA-WAYWQWQTSA-N 333.174 4.635 0 1 EJAF Oc1cccc2c1OCC(c1nc3cc(Cl)c(Cl)cc3[nH]1)=C2 586907702 IWGQPKNGGVXBJY-UHFFFAOYSA-N 333.174 4.508 0 1 EJAF Cc1cc(Cl)cc2nc(-c3cccc(-c4csc(=N)[nH]4)c3)[nH]c12 587021016 GQWXYXIDIBQESS-UHFFFAOYSA-N 340.839 4.728 0 1 EJAF Cc1nc(-c2c[nH]cc2-c2nc3ccc(C(C)(C)C)nc3[nH]2)cs1 587021178 KHZGEFLZCBZEPT-UHFFFAOYSA-N 337.452 4.682 0 1 EJAF Cc1cc2nc([C@@H](N)Cc3c[nH]c4cc(Cl)ccc34)[nH]c2cc1C 587079657 JXWYWEWWURPEJE-HNNXBMFYSA-N 338.842 4.557 0 1 EJAF CC[C@H](Oc1ccccc1F)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587155574 MJCVFWOYQXLJSG-QMMMGPOBSA-N 342.267 4.789 0 1 EJAF C[C@@]1(c2cccc3c2NCCC3)CC(=O)c2ccc3c(c2O1)CCCC3 587525510 NQYCGZRRLWBUAQ-QHCPKHFHSA-N 347.458 4.804 0 1 EJAF CC(=O)Nc1cccc(-c2[nH]c3c(C)cc(Cl)cc3c2C(C)=O)c1 587626894 JTRDZNGTYBRONQ-UHFFFAOYSA-N 340.810 4.958 0 1 EJAF CCCCC[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587814757 VMYADFNLRBAZBD-MEDUHNTESA-N 328.269 4.918 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2csc(C(C)C)n2)N1 962957403 TVJGSZYCCFPAMQ-RNODOKPDSA-N 339.508 4.936 0 1 EJAF Cc1ccc([C@H]2C[C@@H](c3ccc(C(C)C)cc3)n3ncnc3N2)cc1 2472001 DVVKEDUMNKHGCG-UXHICEINSA-N 332.451 4.856 0 1 EJAF O=C(O)/C=C(/CCc1ccc(Br)cc1)c1ccccc1 42967080 DGRBMVHCLJTNMG-QINSGFPZSA-N 331.209 4.550 0 1 EJAF Oc1ccc(C2=Nc3ccccc3O[C@@H](c3ccccc3O)C2)cc1 49111276 MZZCPJZDCNYRRG-OAQYLSRUSA-N 331.371 4.742 0 1 EJAF O[C@@](c1ccc(C(F)(F)F)cc1)(c1cccnc1)c1ccccc1F 72101500 KTIOXJOAXPXZHZ-SFHVURJKSA-N 347.311 4.524 0 1 EJAF CC[C@H](C)Cn1c(C2CC2)nc2c(NCc3ccccc3C)ncnc21 82180538 ADJYDGZBIPFUPH-AWEZNQCLSA-N 349.482 4.670 0 1 EJAF O=C(CCCc1ccc(-c2ccccc2)cc1)OC[C@H]1CCCCO1 84604407 REIJDBDNPZUXPR-OAQYLSRUSA-N 338.447 4.789 0 1 EJAF COc1ccc2c(c1)oc1c(Nc3ccc(Cl)cc3)ncnc12 95598384 RSDAVXSHWYSOFH-UHFFFAOYSA-N 325.755 4.782 0 1 EJAF Cc1cccc(-c2nc(-c3ccc(O)cc3)[nH]c2-c2ccncc2)c1 96923872 YYJPOMCMGUTTHB-UHFFFAOYSA-N 327.387 4.820 0 1 EJAF CCCCCC(=O)c1c(OC)c(Cl)c(OC)c(Cl)c1OC 139478422 NYBXKYYVIPGLHL-UHFFFAOYSA-N 335.227 4.782 0 1 EJAF COc1ccccc1[C@H]1N(c2cccc(SC)c2)C(=O)C1(C)C 169324200 HYILHHNEKQKDSE-QGZVFWFLSA-N 327.449 4.531 0 1 EJAF O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)cc12 205355096 FSHXDAZLNDYYBL-IBGZPJMESA-N 339.366 4.914 0 1 EJAF CCc1ccc(-c2nc3ccc(C(C)=O)cc3[nH]2)cc1Br 586977285 KIHHMRSGZFMELJ-UHFFFAOYSA-N 343.224 4.757 0 1 EJAF CC[C@@H]1CCCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586990040 IBPUPTPJMHBROQ-GFCCVEGCSA-N 329.399 4.982 0 1 EJAF Cc1cc2[nH]c([C@@H](C)CC(=O)c3ccc(Cl)cc3)nc2c(C)n1 587069970 NGOXMPJONPMQOP-JTQLQIEISA-N 327.815 4.605 0 1 EJAF Cc1ccc2c3c(c4c(nc13)-c1cnccc1CC4)-c1ccccc1C2=O 587097864 TYDQJXLVOJNJIT-UHFFFAOYSA-N 348.405 4.915 0 1 EJAF Fc1cc(C(F)(F)F)c2[nH]c(-c3ccc(Cl)nc3F)nc2c1 587177496 JULZDOJHYROWBS-UHFFFAOYSA-N 333.647 4.575 0 1 EJAF Cc1cccc(NC(=O)Cc2nc3cc(Cl)cc(Cl)c3[nH]2)c1C 587238526 CDUAHDFSUBOCQI-UHFFFAOYSA-N 348.233 4.668 0 1 EJAF COc1cc2c3c(c1)O[C@](c1cccc(F)c1)(C(C)(C)C)[C@@H](C2)C3=O 587429468 UTTCUXWGHIFLJG-KKSFZXQISA-N 340.394 4.523 0 1 EJAF CCN(CC)[C@H]1CCCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587511132 JCOYBHCAMHNQBR-UNMCSNQZSA-N 341.495 4.554 0 1 EJAF Cc1cc(C)c2c(c1)OCC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587535874 OWLHGKNWBANUOM-HSZRJFAPSA-N 348.442 4.825 0 1 EJAF CCOc1ccc(OCC)c(-c2nc3ccc4nc(C)ccc4c3[nH]2)c1 587778019 HJKLMYFXPMJUND-UHFFFAOYSA-N 347.418 4.884 0 1 EJAF CCOc1ccccc1-c1cccc(-c2nc3ccnc(OC)c3[nH]2)c1 587780612 VTARISHBHHJICZ-UHFFFAOYSA-N 345.402 4.699 0 1 EJAF COc1ccc(C)cc1C(=O)CCc1nc2ccc3c(c2[nH]1)CCCC3 587785679 AZZPGDSJYWSBRQ-UHFFFAOYSA-N 348.446 4.574 0 1 EJAF COc1ccccc1-c1ccc(-c2nc3nccc(Cl)c3[nH]2)cc1 587932509 PGRKTCZHVHYZRG-UHFFFAOYSA-N 335.794 4.954 0 1 EJAF Cc1ccccc1-c1ccc(Cc2nc3cnc(Cl)[nH]c-3n2)cc1 587959392 MRVFEHFIOWOIGJ-UHFFFAOYSA-N 334.810 4.524 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1cnc(-c2cccs2)nc1 963222709 CFKMOXASAMFIOW-QRWLVFNGSA-N 349.503 4.951 0 1 EJAF C[C@H]1[C@H](C)[C@H](c2ccc3c(c2)OCO3)C[C@H]1c1ccc2c(c1)OCO2 2356564562 TVNNKYFSPAYFHJ-WRFANHODSA-N 338.403 4.687 0 1 EJAF Cc1cccc([C@H](O)c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)c1C 61926641 BJYGRUHZHVINQC-KRWDZBQOSA-N 346.352 4.794 0 3 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@H]21 2013198 LOUSQMWLMDHRIK-DLBZAZTESA-N 330.468 4.708 0 1 EJAF biogenic CCCC[C@H]1C[C@@H]1[C@@H]1N(C(C)=O)[C@H](c2cccc(OC)c2)CC12CC2 7991704 IBWOTHQNCCAIFN-FIRPJDEBSA-N 341.495 4.964 0 1 EJAF CC1(C)CCCN(C(=O)c2cccc(-c3ccccc3Cl)n2)C1 29049666 ISCYAGGWPVUAIR-UHFFFAOYSA-N 328.843 4.664 0 1 EJAF CCSc1nnc(-c2ccccc2COc2ccc(C)cc2)o1 64454441 CSMYMOLROJQMPQ-UHFFFAOYSA-N 326.421 4.736 0 1 EJAF C[C@@H](CCc1ccccc1)Nc1cc(Oc2ccccc2F)ncn1 82067653 FRIFLRLJETZLHQ-HNNXBMFYSA-N 337.398 4.841 0 1 EJAF CCn1nccc1-c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587096230 FXISDZKWJQRLQG-UHFFFAOYSA-N 339.398 4.638 0 1 EJAF CCOC(=O)[C@@H](Cc1ccc(C)cc1)c1cc2c3c(cccc3n1)CC2 587211648 IJEJOVAGEXATJT-IBGZPJMESA-N 345.442 4.531 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCc3[nH]c4ccc(C)cc4c31)O2 587395411 CJOSXLYEBMDXRG-JOCHJYFZSA-N 346.430 4.564 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CC(C)C)(c1ccccn1)CC2=O 587484696 FVKWYGDRINTTCQ-NRFANRHFSA-N 339.435 4.647 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cnc3ccccc3c1)CC2=O 587492754 WXZGIZWCDRDYFL-HXUWFJFHSA-N 333.387 4.599 0 1 EJAF C[C@]1(c2ncc(F)cc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587508619 QBGIBSFVDYLVMI-LJQANCHMSA-N 345.801 4.634 0 1 EJAF Fc1cccc2[nH]c(-c3cccc(Cl)c3)c(CC3OCCCO3)c12 587632713 IZGMVTKRRMJQLF-UHFFFAOYSA-N 345.801 4.933 0 1 EJAF COc1cccc(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)c1O 587787049 PTZQXCPQOVZCGZ-UHFFFAOYSA-N 332.359 4.736 0 1 EJAF CC(C)[C@H]1CCC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587819420 HUTJDCMGEAIGJU-NDGTYSDOSA-N 340.280 4.774 0 1 EJAF CCc1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587820467 PMWVDCKUSRCDHA-ZMZPIMSZSA-N 348.259 4.774 0 1 EJAF CCOc1cc(-c2cccc(F)c2)nn1-c1nccc2sccc12 587871840 DMSVDFASLCKPDK-UHFFFAOYSA-N 339.395 4.687 0 1 EJAF CC[C@H](C)[C@H](CC)[C@@]1(C)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962574223 PKUIOPBFSGQBAX-KJOVKWNASA-N 333.516 4.868 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(O)c3ccoc3c2)N1 962953874 WMUAQFQDRHQTHV-ZUOKHONESA-N 332.403 4.633 0 1 EJAF CC[C@]1([C@H]2CCOC(C)(C)C2)NCCc2c(Cl)cc(Cl)cc21 963121534 MLXARTLTPOVMQE-KPZWWZAWSA-N 342.310 4.950 0 1 EJAF COc1ccc2c(c1)[nH]c1c(N3CC[C@H](c4ccccc4)C3)nccc12 1857632562 OFCTVAJMMWJWCA-INIZCTEOSA-N 343.430 4.719 0 1 EJAF CCN(CC)CC1=C(Cl)c2cc(Br)ccc2SC1 1857764102 AJYVOJWORGDCFP-UHFFFAOYSA-N 346.721 4.847 0 1 EJAF CC1(C)[C@H]2CC[C@]3(C)[C@H](CC[C@@H]4C=C[C@@H](O)[C@@]43C)[C@]2(C)CC[C@H]1O 2356397202 JFYPLXOOAASGRS-XOJZOHGHSA-N 332.528 4.553 0 1 EJAF CO[C@]12CC[C@]3(C)[C@H](CC[C@@H]3[C@H](C)C=CCC(C)C)C1=CC(=O)O2 2356488691 WZZDRLYBOFXMBP-QEXBRPHWSA-N 332.484 4.877 0 1 EJAF CO[C@@H]1C[C@@H]2C(=CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O)C=C1C(C)C 2356614599 AOYBQYSCAFDMNF-FJWRRNOESA-N 332.484 4.831 0 1 EJAF Cc1ccccc1-c1ccc2ncnc(N(C)Cc3ccco3)c2c1 4264623 KJKRGXHZDVIXML-UHFFFAOYSA-N 329.403 4.835 0 1 EJAF CN1CCC[C@H]1[C@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1 35273591 DFCLHAWGKPEFIX-XUVXKRRUSA-N 331.525 4.646 0 1 EJAF Oc1ccc(Cl)cc1C(=S)NCc1ccc(Cl)c(Cl)c1 58493933 XRSFWNCQQWAGFG-UHFFFAOYSA-N 346.666 4.818 0 1 EJAF C[C@H]1CCc2sc(-c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)cc2C1 587034620 VWMMNQZCXQPCJN-QMMMGPOBSA-N 348.374 4.738 0 1 EJAF CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2ccc(O)cc2[nH]1 587247162 IMTFZVBOWORUNM-UHFFFAOYSA-N 345.402 4.683 0 1 EJAF Cc1cccc(CC[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1F 587508074 YLAFXFBJAMJQLK-QGZVFWFLSA-N 338.422 4.980 0 1 EJAF O=C1C[C@@H](c2cc3cnccc3s2)Oc2c1ccc1c2CCCC1 587535840 OTMIUUBPKAITEE-KRWDZBQOSA-N 335.428 4.882 0 1 EJAF COc1ccc(Cl)cc1NC(=O)c1c(C)[nH]c2cc(F)ccc12 587633315 ZLNWREUJNXFVPG-UHFFFAOYSA-N 332.762 4.530 0 1 EJAF O=C(c1c(-c2ccco2)[nH]c2cc(F)ccc12)C(F)(F)C(F)(F)F 587634215 URQNZFFWKLENPZ-UHFFFAOYSA-N 347.214 4.947 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3c(c2)C=C3)N1 587822853 MUDNEDPZDVPHRJ-YPMLDQLKSA-N 344.227 4.696 0 1 EJAF COc1ccc(-c2cccc(-c3nc4c(C)nc(C)cc4[nH]3)c2)cc1 587936061 QRMISYOIXKJHOP-UHFFFAOYSA-N 329.403 4.917 0 1 EJAF CCOc1ccc(O)n1-c1cc(OC(C)C)c(Cl)cc1Cl 587943322 WIEHFVHVKAPQSI-UHFFFAOYSA-N 330.211 4.676 0 1 EJAF CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3cnc(Cl)cc32)cc1 653869545 NHZQDTCLKCVWKV-UHFFFAOYSA-N 342.826 4.734 0 1 EJAF Cc1ccccc1[C@H](C)Nc1ccc2c(c1)N(C1CC1)[C@@H](C)C(=O)N2C 1857634862 ZYEQMPOEUJJIFX-HOTGVXAUSA-N 349.478 4.502 0 1 EJAF CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)O[C@@]3(O)CC[C@]21C)C(C)C 2356558505 BQOIBIMGHAKGTD-YORQRNKESA-N 346.511 4.859 0 1 EJAF CO[C@@H]1c2cc(C(C)C)c(O)cc2[C@]2(C)CCC[C@]3(C)CO[C@@H]1[C@@H]32 2356765592 BVELDVCZJFBEBH-IFLJBQAJSA-N 330.468 4.680 0 1 EJAF CC[C@@H](CCC1CCCCC1)CN(c1ccccc1)S(C)(=O)=O 203472986 FUAVHOPWABDSCF-KRWDZBQOSA-N 337.529 4.839 0 3 EJAF Cc1ccc([C@@H]2Nc3c(C(=O)O)cccc3[C@H]3[C@H]4CC[C@H](C4)[C@@H]32)cc1 6627490 KLQWPEILMZRYCO-OGIZJXODSA-N 333.431 4.990 0 1 EJAF N[P@@](=O)(OCCCCc1ccccc1)Oc1ccccc1Cl 12472936 WRTFGTBISKEORN-JOCHJYFZSA-N 339.759 4.825 0 1 EJAF COc1c(O)c2c(c(O)c1C(C)C)C(=O)C[C@H]1C(C)(C)CCC[C@]21C 14774480 ACKWWYIXLTYJCG-ZSEKCTLFSA-N 346.467 4.900 0 1 EJAF biogenic CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1OC(=O)C[C@@H]1Sc1ccccc1 17194514 XGLWGCATXFVQIR-RDGCENLJSA-N 348.508 4.898 0 1 EJAF Cc1ccc2c(c1C)CN(C(=O)N(C)C)C[C@@H]2c1cccc(Cl)c1 38156068 NASQRBQSAKKUEF-LJQANCHMSA-N 342.870 4.586 0 1 EJAF O[C@H](CCN1CC=C(Cc2ccccc2)CC1)c1ccc(Cl)cc1 84652241 GCQYUVJKJNRUBX-OAQYLSRUSA-N 341.882 4.638 0 1 EJAF Fc1cccc(F)c1C1=N[C@@H](c2ccc(Cl)c(Cl)c2)CO1 103287779 FQFACTHEHZWAGD-CYBMUJFWSA-N 328.145 4.790 0 1 EJAF O=C(O)c1cccc2nc(/C=C\c3cccc(Cl)c3Cl)[nH]c12 166230924 CQGJLMBCHONLFN-FPLPWBNLSA-N 333.174 4.738 0 1 EJAF O=[N+]([O-])C[C@H](c1ccccn1)c1c(-c2ccccc2)[nH]c2ccccc12 207018408 YRJLBKDTUWTHTB-QGZVFWFLSA-N 343.386 4.639 0 1 EJAF CCCCCCOC[C@H]1[C@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@H]1O2 253633967 LFIVXSJETLCCML-WRXXWZHPSA-N 338.488 4.578 0 1 EJAF Fc1cc2[nH]c(CNc3ccccc3Cl)nc2cc1C(F)(F)F 587061697 HWDIGVXWACHIKI-UHFFFAOYSA-N 343.711 4.986 0 1 EJAF C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2c(Cl)ccnc2[nH]1 587068490 BNMUOYOGZXBCJM-VIFPVBQESA-N 334.206 4.641 0 1 EJAF CCCCOc1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587400096 NDIJEPWXGVTHOJ-NRFANRHFSA-N 339.435 4.637 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)Cc2ccc(Cl)cc2C1 587460764 HVFFWGWWKCQKRP-FQEVSTJZSA-N 342.822 4.501 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc3cc(F)ccc3o1)CC2=O 587472411 PUGHZKRUVJTMEO-LJQANCHMSA-N 340.350 4.937 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(Cc2ccccc2)N1 587813281 NYCNCPXTZUYLNT-KPZWWZAWSA-N 348.259 4.580 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](/C=C/c2ccccc2)N1 587822109 ZZVLHICPWBIOCZ-MKFXAQQXSA-N 346.243 4.877 0 1 EJAF CCOC(=O)c1cc2c([nH]c3ccc(C)cc32)c(-c2ccccc2)n1 1857613477 AOEUYHRVDRTEPA-UHFFFAOYSA-N 330.387 4.868 0 1 EJAF CO[C@H]1CCCc2nc(Nc3ccc(C(F)(F)F)cc3)sc21 1857656292 KXKBUUMGVPORMN-LBPRGKRZSA-N 328.359 4.929 0 1 EJAF CC(=O)O[C@]12CC[C@H](C)[C@@H]1[C@@H]1[C@H](C(C)=CCC=C(C)C)C[C@H](O)[C@@]12C 2356485810 UDHWEAKXOZWSLH-YAEVHIJRSA-N 346.511 4.654 0 1 EJAF c1ccc2c(c1)-c1ncccc1C2(Cc1ccncc1)Cc1ccncc1 13556072 AVQJIVUHTCZMKP-UHFFFAOYSA-N 349.437 4.624 0 1 EJAF C[C@@H]1[C@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1 36221085 FJRARMQVERMSNJ-YSZBQJHXSA-N 335.491 4.767 0 1 EJAF in-vivo CNc1noc2c(-c3ccc4c(OC(C)C)nncc4c3)c(C)ccc12 40954617 XYVMIKBYRGFIJE-UHFFFAOYSA-N 348.406 4.575 0 1 EJAF c1cc(N[C@H]2CCN(Cc3ccc(C4CC4)cc3)C2)c2ccncc2c1 114332125 LMORZGYOIOJSPZ-NRFANRHFSA-N 343.474 4.799 0 1 EJAF CC[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@H](NC)CC[C@]4(C)[C@H]3CC[C@@]21C 153045488 QCJJVDOQIBEJFX-YVBZONKWSA-N 329.528 4.742 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(Cl)c1Cl)O2 587376997 FJEURPHJQSERNA-KRWDZBQOSA-N 336.218 4.765 0 1 EJAF Cc1cccc(-c2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)o2)c1 587413549 RUDZRUOFJWRAMR-FQEVSTJZSA-N 333.387 4.852 0 1 EJAF O=C1C[C@@H](c2ccnc(C(F)F)c2)Oc2c1ccc1c2CCCC1 587503342 GKXYBUGOGHCRAH-KRWDZBQOSA-N 329.346 4.605 0 1 EJAF CC(C)[C@]1(c2ccc(F)cn2)CC(=O)c2ccc3c(c2O1)CCCC3 587510122 UVIYZLNMZDIRDJ-NRFANRHFSA-N 339.410 4.616 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H]2C[C@H]3CC[C@H]2C3)N1 587823582 QGBMBYAUFQLGIF-OBKFTDBVSA-N 338.264 4.600 0 1 EJAF COc1cccc([C@@H](C)Cc2nc3ccc(C(F)(F)F)cc3[nH]2)c1 587931778 NZXWQWGCZBHDEE-NSHDSACASA-N 334.341 4.937 0 1 EJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cc3c(cc2[nH]1)OCCCO3 587952997 YVIKYRLMUJGAQF-CPUCHLNUSA-N 344.455 4.771 0 1 EJAF CC[C@]1(Cc2nc3ccc(C)c(C)c3[nH]2)CC(=O)c2ccccc2C1 587959382 DQSUEADVIGGGCX-JOCHJYFZSA-N 332.447 4.948 0 1 EJAF FC(F)Oc1ccc([C@H]2NCCc3c(Cl)cc(Cl)cc32)cc1 963127110 ZEEUPLTXZAUHBA-OAHLLOKOSA-N 344.188 4.830 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@]12CCCC[C@H]2N(CC)CC 963241731 NSKKSGSFLPPOAY-QIJUGHKUSA-N 328.544 4.823 0 1 EJAF CC[C@@H](Nc1ccc2c(c1)N(C1CC1)[C@@H](C)C(=O)N2C)c1ccccc1 1857750045 VHGHETCHQBYUOQ-HNAYVOBHSA-N 349.478 4.584 0 1 EJAF C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@]21C 263591590 NYIRPOUXYQWAQW-AZUBXHIKSA-N 327.468 4.608 0 3 EJAF Sc1nc(-c2ccc(Cl)c(Cl)c2)nn1Cc1ccccc1 13536860 IYOIFRHNXSDUQS-UHFFFAOYSA-N 336.247 4.589 0 1 EJAF c1ccc(-n2cc3c(n2)c(NC2CCCC2)nc2ccccc23)cc1 13672202 GUVZSNZDGRSOLX-UHFFFAOYSA-N 328.419 4.928 0 1 EJAF CN1[C@H]2CC[C@@H]1CC(O[C@@H](c1ccccc1)c1ccc(F)cc1)C2 13743587 UZEZLUPDWQLMSD-JKWVGCSGSA-N 325.427 4.557 0 1 EJAF O=C(O)c1ccc(NC2CCN(c3cccc4ccccc34)CC2)cc1 27524595 VILBGHZREYSENG-UHFFFAOYSA-N 346.430 4.619 0 1 EJAF CC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(C3CCCCC3)cccc21 39198784 QVZBOXQHOQAQBD-OAQYLSRUSA-N 341.451 4.868 0 1 EJAF CCCN1CCCC[C@@H]1CCOc1nc2ccsc2n2cccc12 40895423 MAFSOJPWXJHTQX-OAHLLOKOSA-N 343.496 4.582 0 1 EJAF Cc1cccc(C)c1NCCSC[C@@H]1CCCN2CCCC[C@H]12 53297504 MHMHULAVHISMGI-RBUKOAKNSA-N 332.557 4.713 0 1 EJAF NCCSC(Cc1ccccc1)(c1ccccc1)c1ccccc1 84705815 RXLUEXNYUSGGGM-UHFFFAOYSA-N 333.500 4.865 0 1 EJAF O=C(O)c1nc2cc(Nc3cccc(Cl)c3)ccc2n2cccc12 96923825 NCAMTERAUVXOLV-UHFFFAOYSA-N 337.766 4.583 0 1 EJAF Fc1cc(Br)c2[nH]c([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2c1 586882794 CCHUBDRYMNDWAN-RVOMIOKESA-N 349.247 4.932 0 1 EJAF Clc1ccc(-c2cc(-c3nc4ncc[nH]c-4n3)ccc2Cl)cc1 587048358 UDVWUARNRAEQEW-UHFFFAOYSA-N 341.201 4.945 0 1 EJAF CC(C)c1ccccc1NC(=O)Cc1cc2c3c(cccc3n1)CC2 587212854 LNQMDCPASMCMMW-UHFFFAOYSA-N 330.431 4.638 0 1 EJAF C[C@@H]1CCCC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587355983 XLCOPKDQMRQKNQ-YIILKADPSA-N 340.394 4.839 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCc3c(Cl)cc(Cl)cc31)O2 587379919 NCAXLKBAFRJMKW-SFHVURJKSA-N 348.229 4.691 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c(Cl)ccc(C)c1F)O2 587380612 AXMGSHZNEMZYMH-SFHVURJKSA-N 333.790 4.559 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC3(CCCC3)Oc3ccccc31)O2 587408282 LLMDHADEEBTOTD-JOCHJYFZSA-N 349.430 4.533 0 1 EJAF COc1cc2c3c(c1)O[C@@H](C1CCC(c4ccccc4)CC1)[C@@H](C2)C3=O 587446187 ANZYJEZMZQGROD-SLUQWDSWSA-N 348.442 4.785 0 1 EJAF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-n1cccn1 587627519 AIFARFBSHXSIDW-UHFFFAOYSA-N 333.235 4.700 0 1 EJAF CCC(CC)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587814214 RYZCZSLRLLJPEU-QFYYESIMSA-N 328.269 4.774 0 1 EJAF CC[C@H](C)c1nc2cc(Br)c(Br)cc2[nH]1 587955392 IPKOUAMCCUWIDR-LURJTMIESA-N 332.039 4.601 0 1 EJAF C[C@H]1Cc2cc(F)ccc2[C@]12NCCc1c(Cl)cc(Cl)cc12 963104223 HVHDQQDWSBNHNH-XTZNXHDOSA-N 336.237 4.714 0 1 EJAF C/C=C1/[C@H](O)C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C 1772630210 FQCKXLCEUKCIDA-BNFWDCDRSA-N 345.571 4.876 0 1 EJAF CCC(CC)C(=O)Cc1c(-c2ccc(C)cc2)nn2c(C)cc(C)nc12 1772639616 SEHCFLABJOYWDO-UHFFFAOYSA-N 349.478 4.869 0 1 EJAF Cc1ccc(C(c2ccc(C)cc2)[S@@](=O)Cc2nccs2)cc1 1857566522 HRIZROVEMSCCBM-QHCPKHFHSA-N 341.501 4.798 0 1 EJAF COC(=O)Nc1oc2cnccc2c1Nc1ccc(F)c(Cl)c1 1857654156 AJEKJKXYWFLRLD-UHFFFAOYSA-N 335.722 4.542 0 1 EJAF COC(=O)C[C@H](C)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=C[C@H](O)C[C@@H]21 2356383509 OTWNESLTEBIZNM-SYMZDILHSA-N 336.516 4.735 0 1 EJAF CC[C@H](C)[C@@H]1CC[C@H](CCC[C@@H](CO)CCCC(C)C)C(=O)O1 2356640693 NGJUXOGMXOCVHC-VJANTYMQSA-N 326.521 4.959 0 1 EJAF C[C@@H]([C@@H]1CC[C@H]2[C@@H]3CC=C4C=C(N)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 2356708281 JJPDMBFNPCHJQE-RNQCVJQMSA-N 342.571 4.968 0 1 EJAF Clc1ccc(Cc2nnc(-c3ccccc3Br)o2)cc1 4927653 JKKOTYVFYPGBGW-UHFFFAOYSA-N 349.615 4.743 0 3 EJAF O=C1C[C@@H](c2cccc(Cl)c2)Nc2ccc(N3CCCC3)cc21 3822855 ZOEQEDMPQAHJBM-SFHVURJKSA-N 326.827 4.680 0 1 EJAF O=C(CCCN1CC[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1 13558994 CNHYRFDCZHWNQQ-KRWDZBQOSA-N 345.845 4.932 0 1 EJAF CCCCc1ncc(CCCCC(=O)O)n1Cc1ccccc1Cl 13728073 ZENQCQJHPPPYFI-UHFFFAOYSA-N 348.874 4.725 0 1 EJAF Cc1ccc(-c2cn(C)cc2[C@@H](c2ccccc2)n2ccnc2)cc1 28237933 VLMDNOPDSAAXED-JOCHJYFZSA-N 327.431 4.835 0 1 EJAF Clc1ccc(Sc2nccc(-c3ccccn3)n2)cc1Cl 40565229 BFMDWKHRCAGPQR-UHFFFAOYSA-N 334.231 4.997 0 1 EJAF COc1cc2c(cc1OC)[C@@H](Cc1ccc3ccccc3c1)N(C)CC2 40567705 FMSQCCODYHVFJE-OAQYLSRUSA-N 347.458 4.629 0 1 EJAF NCCCOc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1 43066588 BVXHLIBKMVFVLF-UHFFFAOYSA-N 348.446 4.819 0 1 EJAF CCN(CC)c1ccc(-c2cn3c(n2)sc2cc(O)ccc23)cc1 66073680 STBWCRRSRMSVMG-UHFFFAOYSA-N 337.448 4.768 0 1 EJAF Oc1n[nH]c2c1[C@@H](c1ccc(Cl)cc1)CC(c1ccc(F)cc1)=C2 96929740 CFGIBJNHUMRQLF-MRXNPFEDSA-N 340.785 4.984 0 1 EJAF Fc1ncc([C@H]2C[C@@H]3CC[C@@H]2N3)cc1-c1ccc(C(F)(F)F)cc1 101556315 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1857541994 CXTKQQNVWVFRFC-NRFANRHFSA-N 338.451 4.849 0 1 EJAF NC(=O)c1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1 40836190 YACIXZIFUVIOBZ-UHFFFAOYSA-N 345.427 4.806 0 1 EJAF Cc1[nH]c2ccc(Cl)cc2c1-c1ccnc(NCc2cccnc2)n1 72107179 HHIOEAVLBGCWLW-UHFFFAOYSA-N 349.825 4.594 0 1 EJAF CCc1cnc(-c2cnc(NCC3CC3)nc2-c2ccccc2)s1 82162678 CTOKPNVAJLYJLK-UHFFFAOYSA-N 336.464 4.651 0 1 EJAF Cc1ccc(Cc2cnc(-c3ccccc3F)c(C)c2)c(C(=O)O)c1 96173365 AOABDVRGAGQQFD-UHFFFAOYSA-N 335.378 4.794 0 1 EJAF Nc1cccnc1Nc1ccc(Nc2nc3ccccc3s2)cc1 169351380 DATNNLIXCYIXKR-UHFFFAOYSA-N 333.420 4.761 0 1 EJAF COc1ccc(NC(=N)c2cccnc2)cc1CSC1CCCC1 169352365 YBUAAZCBBZGPCT-UHFFFAOYSA-N 341.480 4.703 0 1 EJAF O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@H]4CCCO4)cc3)cc12 219343015 NXIIMYYTCMRMCI-GOSISDBHSA-N 325.339 4.524 0 1 EJAF CO[C@H]1C/C=C(\C)C[C@H]2C=C(CC/C(C(C)C)=C\C=C\1C)C(=O)O2 238764752 NDOJFBJQGLEMIG-JGXCPYKMSA-N 330.468 4.902 0 1 EJAF N[C@H](N=O)c1ccc2nc(/C=C\c3cccc(Cl)c3Cl)[nH]c2c1 587055121 SFEDEXGJUACOIX-GMNBZTITSA-N 347.205 4.764 0 1 EJAF CC[C@H](C)n1cc(Cl)c(-c2nc3cc(F)c(Cl)cc3[nH]2)n1 587080566 QNPJHKKETPWDNR-ZETCQYMHSA-N 327.190 4.843 0 1 EJAF CCOC(=O)c1ccc2nc([C@H](CC)O[C@H]3CCC[C@H](C)C3)[nH]c2c1 587952745 WONDRARSTYOHQX-YEWWUXTCSA-N 344.455 4.786 0 1 EJAF CCCS(=O)(=O)Oc1ccc(-c2ccc3sccc3c2)cc1 1857568753 VPIIHEAGDAJDAP-UHFFFAOYSA-N 332.446 4.687 0 1 EJAF Cc1ccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)c(C)c1 201456794 KTZLVPLHIABDBU-UHFFFAOYSA-N 327.383 4.767 0 3 EJAF Cc1cc(C)c(N[S@@](=O)c2cccc(C(F)(F)F)c2)c(C)c1 6484282 BMPSLHMGSNNHRY-JOCHJYFZSA-N 327.371 4.765 0 1 EJAF CC(C)c1ccc(O[C@@H](CCc2ccc(Cl)cc2)C(=O)O)cc1 13604752 GHKSAKSTUHAFJL-SFHVURJKSA-N 332.827 4.928 0 1 EJAF CC(=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3C 13643131 ZNJOGRHLYABXHD-IJAXRMRGSA-N 332.528 4.841 0 1 EJAF O=C(O)CCCCC[C@H](O)c1sccc1CCCc1ccccc1 13726640 XOYPBJNDYVGTKE-SFHVURJKSA-N 346.492 4.992 0 1 EJAF O=C(O)c1cc2ccc(-c3ccc(-c4ccccc4)cc3)cc2n1O 73141004 TWEZFQIKZANCMW-UHFFFAOYSA-N 329.355 4.911 0 1 EJAF COc1c2ccccc2c(OC)c2oc(C(=O)c3ccccc3)cc12 95555475 RQTLIOFLBJJGPP-UHFFFAOYSA-N 332.355 4.834 0 1 EJAF CCOc1cc(-c2c(C)noc2C)cc([C@H](O)c2ccc(F)cc2)c1 95588237 NCTNOXNXLUNROT-HXUWFJFHSA-N 341.382 4.578 0 1 EJAF C[C@H](NC(=O)[C@]1(C)C(C)(C)C1(Cl)Cl)c1ccc(Cl)cc1 103197141 YLQFONACDCMTAX-LKFCYVNXSA-N 334.674 4.737 0 1 EJAF CC1(C)[C@H](C=C(Cl)Cl)[C@H]1c1nnc(-c2cccc(F)c2)o1 103275748 SLYMXJLYORWNKS-PWSUYJOCSA-N 327.186 4.934 0 1 EJAF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(c1ccccc1)CCN2C1CCCC1 169317550 YWQRQDUQKWHGHR-VWMXVWASSA-N 347.502 4.887 0 1 EJAF CC(C)[C@@](O)(c1ccc2cc(-c3cccs3)ccc2c1)c1c[nH]nn1 169334459 WRXRPPQRURPMPT-HXUWFJFHSA-N 349.459 4.578 0 1 EJAF Cc1ccc2c3c(c4c(nc13)CCC(F)(F)C4)-c1ccccc1C2=O 586995085 HZIYMUMNAPNSEH-UHFFFAOYSA-N 335.353 4.879 0 1 EJAF Fc1ccc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2c1 587074350 SZPZEXIXHWRLDR-KRWDZBQOSA-N 329.806 4.693 0 1 EJAF Oc1ccc(OC(F)(F)F)cc1-c1cc2c3c(cccc3n1)CC2 587210147 HFGSLLOLDXKZCY-UHFFFAOYSA-N 331.293 4.605 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1ccc(C(C)(C)C)s1)[C@@H](C2)C3=O 587449763 HCSPGDNBPLJTGN-KPZWWZAWSA-N 328.433 4.543 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc(F)ccc2C[C@H]1C 587472608 RZTFCSRBSUNOMR-GTJPDFRWSA-N 340.394 4.537 0 1 EJAF Cc1ccc(F)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1F 587507529 RBQHHZSJTADZGH-QGZVFWFLSA-N 328.358 4.859 0 1 EJAF COc1ccccc1Oc1c(Cl)cccc1-n1c(O)ccc1OC 587940311 IAYNTHDKIWBYLE-UHFFFAOYSA-N 345.782 4.646 0 1 EJAF CC/C(=C/c1nc2cnc(C(F)(F)F)[nH]c-2n1)c1ccc(C)cc1 587966615 JLAJEEUPGOQMCF-FLIBITNWSA-N 332.329 4.582 0 1 EJAF C[C@@]1(C(F)(F)C(F)(F)F)NCCc2c(Cl)cc(Cl)cc21 963125390 URMJYOSRBVHZTP-SNVBAGLBSA-N 334.115 4.552 0 1 EJAF Cc1noc(C)c1[C@@H]1C[C@@](C)(c2sccc2Cl)NC(=N)S1 1857584224 PDCWPTMYTUVZQA-HZMBPMFUSA-N 341.889 4.624 0 1 EJAF CC[C@H](C)n1c(SCc2ccc(F)cc2)nc2ccsc2c1=O 2925320 YWZIJBCCOFPDAA-NSHDSACASA-N 348.468 4.860 0 1 EJAF CCCN(CCC)[C@H]1COc2c(cccc2-c2ccc(OC)cc2)C1 13581263 QWKYFMXJKILTAJ-LJQANCHMSA-N 339.479 4.788 0 1 EJAF COCc1ccc(-c2nn(Cc3ccccc3)c3cc(C)ccc23)o1 13864630 SNSGHNCWTUSZPE-UHFFFAOYSA-N 332.403 4.799 0 1 EJAF COC(=O)/C=C\c1ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c1 14488557 IEBPFQGGGXTMLS-JYRRJJPUSA-N 344.451 4.953 0 1 EJAF CCCCC[C@H](O)CC[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O 38542313 POFQOMOFTOFTNO-FGTMMUONSA-N 340.504 4.728 0 1 EJAF Cn1c(CN2CCC(c3ccccc3Cl)CC2)nc2ccccc21 71319030 JSPOHQDSHNOLIS-UHFFFAOYSA-N 339.870 4.606 0 1 EJAF CC(=O)Nc1cccc(-c2cc3c(c4c2ccn4C)[C@H]2CC[C@@H]3O2)c1 72135841 UGCCBEDRRCUSIH-RBUKOAKNSA-N 332.403 4.710 0 1 EJAF CC[C@@H](C)Nc1ncc(-c2nc(C)c(C)o2)c(-c2ccccc2F)n1 82175954 NOPUMWLJKVVRHD-LLVKDONJSA-N 340.402 4.765 0 1 EJAF Cc1csc2cc(N3CCN(c4cnccc4C4CC4)C3=O)ccc12 143994908 PIFTVFPUEDGOEL-UHFFFAOYSA-N 349.459 4.929 0 1 EJAF Oc1ccc2[nH]n(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc1-2 169719171 RXFOAKGLHYPAPJ-UHFFFAOYSA-N 335.112 4.941 0 1 EJAF Cc1ccccc1-c1cc(N=c2[nH]c(CCCO)cs2)ccc1C 584904735 KHYLEUBWCWVZDG-UHFFFAOYSA-N 338.476 4.517 0 1 EJAF in-vitro Cc1c(Br)cc2nc(-c3ncccc3Cl)[nH]c2c1C 587065154 KQRPBKNRLRZNBQ-UHFFFAOYSA-N 336.620 4.658 0 1 EJAF Oc1cccc2[nH]c(-c3ccc4ccc(Cl)c(Cl)c4n3)nc12 587083373 QLOZTGFYWGMUMU-UHFFFAOYSA-N 330.174 4.791 0 1 EJAF O=C1c2ccc(O)cc2OC2(CC3(CCC3)C2)[C@H]1c1ccc(F)cc1 587348094 CGLFOTDGLKXANJ-SFHVURJKSA-N 338.378 4.593 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)CC1(CCC(Cc3ccccc3)CC1)O2 587409024 TWCVXISJWFHYRG-UHFFFAOYSA-N 335.447 4.714 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(C=C(SC)SC)CC2=O 587491172 JWYBTRVABVRPMX-QGZVFWFLSA-N 338.494 4.636 0 1 EJAF O=C1C[C@@H](c2ccc(O)c(Cl)c2)Oc2c1ccc1c2CCCC1 587505885 MABRZKXNUMOYBK-SFHVURJKSA-N 328.795 4.631 0 1 EJAF COc1cc(C2(c3nc4cc(OC)c(Cl)cc4[nH]3)CC2)ccc1C 587925062 JRXAIYYRWFZSBY-UHFFFAOYSA-N 342.826 4.622 0 1 EJAF COc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1OC 587928291 BDWUDCRTVYCXSW-UHFFFAOYSA-N 330.387 4.914 0 1 EJAF CSc1cccc(SC)c1[C@@H]1NCCc2cc(C)c(F)cc21 962150469 ZPONFRYIVMWXHB-GOSISDBHSA-N 333.497 4.813 0 1 EJAF O=c1[nH]c(=S)[nH]c2c1[C@H](C1CCCCC1)O[C@@H](C1CCCCC1)C2 95569551 HODJWLQOPNOQNN-WBVHZDCISA-N 348.512 4.575 0 3 EJAF c1ccc(CN(Cc2ccc(-c3ccccc3)cc2)n2ccnc2)cc1 3639508 PHOWNTQCWGWFEX-UHFFFAOYSA-N 339.442 4.889 0 1 EJAF in-vivo C[C@@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1 28710331 FJRARMQVERMSNJ-YFXJRYMSSA-N 335.491 4.767 0 1 EJAF O=C1CS[C@H](c2cc3ccccc3nc2Cl)N1c1ccccc1 38243944 XFUXUZPQOOQLRA-GOSISDBHSA-N 340.835 4.667 0 1 EJAF Nc1ncc(-c2ccccc2)cc1-c1nc2cc(Cl)c(F)cc2[nH]1 45334987 HIOMPMMOVROPOK-UHFFFAOYSA-N 338.773 4.667 0 1 EJAF CC(=O)N1c2ccccc2N=C2CCCC(O)=C2[C@H]1c1ccccc1 103668829 MSAIMQNJMPIQJC-OAQYLSRUSA-N 332.403 4.863 0 1 EJAF Cc1ccc(-c2cc3c(cc2O)[C@H](c2ccccc2)CN(C)CC3)cc1 299832727 QUTOXCQDVCWRKR-QHCPKHFHSA-N 343.470 4.987 0 1 EJAF Cc1ccsc1C(=CCCN(C)CCC(=O)O)c1sccc1C 299869100 UAWRCMSZHQJVPM-UHFFFAOYSA-N 349.521 4.655 0 1 EJAF COc1nccc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c12 587049458 LSSVWJCLFSDCRX-RKDXNWHRSA-N 334.206 4.544 0 1 EJAF Clc1cc(-c2nc3ccc4ncccc4c3[nH]2)c2ccccc2n1 587084902 IWOPLPMJPAFVOS-UHFFFAOYSA-N 330.778 4.980 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1ncccc1CC3 587108054 XWNBCPFZSAVICT-UHFFFAOYSA-N 334.378 4.607 0 1 EJAF Fc1ccc(/C=C\c2nc3cccc(OC(F)(F)F)c3[nH]2)c(F)c1 587148045 FFZAEKXFPASMEH-ALCCZGGFSA-N 340.251 4.910 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(c1ccc(Cl)cc1Cl)[C@@H](C2)C3=O 587418496 IMHDISGZULWULY-SCLBCKFNSA-N 349.213 4.665 0 1 EJAF CCN(C)c1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587504825 LIBHHXIAUCDHFF-QHCPKHFHSA-N 349.474 4.902 0 1 EJAF C[C@]1(c2cccc3c2NCCC3)CC(=O)c2ccc3c(c2O1)CCCC3 587525492 NQYCGZRRLWBUAQ-HSZRJFAPSA-N 347.458 4.804 0 1 EJAF Cc1cc(C)cc(OCc2nc3ccc(Br)c(C)c3[nH]2)c1 587563763 AJIJJKBGFPGBFB-UHFFFAOYSA-N 345.240 4.830 0 1 EJAF C[C@@H](C(=O)O)c1c(-c2ccccc2F)[nH]c2cc(Cl)c(F)cc12 587629360 MAHKODPWDONMSV-MRVPVSSYSA-N 335.737 4.955 0 1 EJAF C[C@@H]1CCC[C@H]([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)C1 587818702 FHIZXOGNIXRUPF-YXPOGWMNSA-N 340.280 4.990 0 1 EJAF CCOc1cc(-c2cccc(F)c2)nn1-c1nc2ccccc2s1 587872780 QLOLPQNCGHJOEY-UHFFFAOYSA-N 339.395 4.687 0 1 EJAF c1ccc(-c2cccc(Cc3nc4cc5c(cc4[nH]3)OCO5)c2)cc1 587960474 CQCTWVJAFZXYMF-UHFFFAOYSA-N 328.371 4.549 0 1 EJAF CCCC(=O)c1c(O)cc(OC)c2c1O[C@@]1(C=C[C@H](CCC)CC1)C2 2356507420 VOIIHOMVFFSMLS-LHSJRXKWSA-N 344.451 4.824 0 1 EJAF COc1ccc(-c2cnc(/C=C\c3ccc(OC)c(OC)c3)o2)cc1 13366082 VGJRJYYLGKAWDE-WZUFQYTHSA-N 337.375 4.538 0 1 EJAF biogenic,in-vitro CCc1cccc(N(C)C(=N)N(C)c2cc(CC)ccc2Cl)c1 13776085 DIUYFKYCQGBTJD-UHFFFAOYSA-N 329.875 4.972 0 1 EJAF CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccccc1Cl 64633619 SEUTWXNTZKAGRO-QGZVFWFLSA-N 333.218 4.691 0 1 EJAF Cc1c(-c2nc3c(C(F)(F)F)cccc3[nH]2)oc2c1[C@H](O)CCC2 586905664 XZKUUDZAOJONGQ-LLVKDONJSA-N 336.313 4.520 0 1 EJAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2cc(Cl)cc(Cl)c2[nH]1 587162302 ARRGAYQYMSARNI-HNNXBMFYSA-N 338.213 4.660 0 1 EJAF Fc1cccc([C@H]2C[C@H]2c2nc3ccc(Br)cc3[nH]2)c1 587162574 XGLWWVCVRCEYGJ-CHWSQXEVSA-N 331.188 4.736 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CC13CC4CC(CC(C4)C1)C3)O2 587403242 LIHIMNNNODEXSI-BZSBBKHJSA-N 339.479 4.908 0 1 EJAF COc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C 587521076 AHDPDEWBNWMYRF-QFIPXVFZSA-N 336.431 4.763 0 1 EJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1CC1CCCCC1 587603705 QYSLGVMLTPXMQM-MOPGFXCFSA-N 338.403 4.693 0 1 EJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1CCC1CCCC1 587604420 WNIIEBXIRKIIJB-IEBWSBKVSA-N 338.403 4.693 0 1 EJAF CC[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587813959 RHIHEZNLGWLALR-KZULUSFZSA-N 348.259 4.776 0 1 EJAF CCC/C=C\[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587814748 IRTCAYOJKFXDDY-XWCMMRNFSA-N 326.253 4.694 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc3c(F)cccc3[nH]2)N1 962939825 BYDKVCDTWXRYBS-QKVFXAPYSA-N 333.410 4.802 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](C)(c2c[nH]c3ccccc23)N1 962947926 CTZTUIJENICASA-FPTDNZKUSA-N 329.447 4.837 0 1 EJAF CC1=CC[C@@]2(C)CC[C@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c2ccccc2)C1 5757686 YOLDXKHOBUWSGX-MXNKGDRCSA-N 342.479 4.756 0 1 EJAF Cc1ncc(-c2cccc(OC(F)(F)F)c2)c(NC2CCCC2)n1 28824779 FUEIHFNYRJBWLL-UHFFFAOYSA-N 337.345 4.705 0 1 EJAF Cc1[nH]c(=S)n(Nc2cccc(Cl)c2)c1-c1cccc(N)c1 43075430 VACQDDIYPXPGSR-UHFFFAOYSA-N 330.844 4.632 0 1 EJAF CCCN1CCc2c([nH]c3ccc(CC)cc23)[C@H]1c1cccc(O)c1 71281530 QUXKFGUWXJOCIC-JOCHJYFZSA-N 334.463 4.793 0 1 EJAF CCOc1ccccc1-c1nc(CN[C@H](C)c2ccc(C)cc2)co1 72101456 OHAUFCGJZQSWJV-MRXNPFEDSA-N 336.435 4.900 0 1 EJAF C(=C/[C@@H]1CC(c2ccc3[nH]c4c(c3c2)CCCC4)=NN1)\c1ccccc1 72113650 AODBVRDJVGCMRP-NCUBBLFSSA-N 341.458 4.826 0 1 EJAF C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccc(F)cc1 73196516 UCXVUMLWJCEREU-GFCCVEGCSA-N 348.381 4.643 0 1 EJAF CCCCCCOC[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 101249401 LFIVXSJETLCCML-GCPXDWJLSA-N 338.488 4.578 0 1 EJAF CC1(C)COc2c(-c3nc4cc(Cl)c(Cl)nc4[nH]3)cccc21 586911285 GKEXBDFTWJCICW-UHFFFAOYSA-N 334.206 4.602 0 1 EJAF CCO[C@@H](C)c1nc(C)c(-c2nc3cc(Cl)c(F)cc3[nH]2)s1 587013936 DAHQYPDEVCYYAY-QMMMGPOBSA-N 339.823 4.885 0 1 EJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3c(F)cc(Cl)cc3[nH]2)n1 587078708 AESFWDBSIQIPFZ-SSDOTTSWSA-N 327.190 4.843 0 1 EJAF Cc1ccc2c3c(c4c(nc13)[C@@H](OC(C)C)C4)-c1ccccc1C2=O 587099536 LTWZHJDXEOOQLU-KRWDZBQOSA-N 329.399 4.777 0 1 EJAF Cc1ccc2c3c(c4c(nc13)[C@@]1(C)C[C@H]1CC4)-c1ccccc1C2=O 587100598 LSNHLGIHGGKWCX-ZLOXQWCVSA-N 325.411 4.978 0 1 EJAF COc1c(Cl)cccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587500228 ZEVKZAWTVSOBGD-SFHVURJKSA-N 342.822 4.934 0 1 EJAF O=C1C[C@H](c2ccc3ccncc3c2)Oc2c1ccc1c2CCCC1 587513209 BHBWCHBOYJTXAW-OAQYLSRUSA-N 329.399 4.820 0 1 EJAF Cc1sc2c(c1C)CCN[C@@]2(C(=O)c1ccccc1)c1ccccc1 963005143 DGVUCHMTUDFUPN-JOCHJYFZSA-N 347.483 4.637 0 1 EJAF COC(=O)c1cc(-c2ccc(-c3cccnc3)cc2)nc2ccccc12 1241844494 XFHYDUSGZMGGRN-UHFFFAOYSA-N 340.382 4.750 0 1 EJAF c1ccc(-c2ccc(SCc3ccc4ccccc4c3)nn2)nc1 1772594204 NUHQPJDUQKEFIC-UHFFFAOYSA-N 329.428 4.984 0 1 EJAF Cc1ccccc1[C@@H](C)Nc1ccc2c(c1)N(C1CC1)[C@H](C)C(=O)N2C 1857634863 ZYEQMPOEUJJIFX-HZPDHXFCSA-N 349.478 4.502 0 1 EJAF Cc1ccc(C)c(NC(=O)c2cccc3c2-c2ccccc2C3=O)c1 201456701 PJVFBTSTPZWCPJ-UHFFFAOYSA-N 327.383 4.767 0 3 EJAF c1ccc2c(c1)[C@H]1CC(c3ccoc3)(c3ccoc3)[C@@H]2c2scc[n+]21 6340 RBLZIRXRJUTFQI-MOPGFXCFSA-N 346.431 4.646 0 1 EJAF COc1cc(O)c2ccc(=O)oc2c1C/C=C(/C)CCC=C(C)C 38212526 NOYGCDJQJHMTMW-ZSOIEALJSA-N 328.408 4.742 0 1 EJAF O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccc(Cl)cc2)o1 40585026 UICFGOSRHHZBHZ-UHFFFAOYSA-N 334.158 4.868 0 1 EJAF CCOc1cccc(-c2nc(CN(C)[C@@H](C)c3ccccc3)co2)c1 72102811 VDGDMKUMVXAVOZ-INIZCTEOSA-N 336.435 4.933 0 1 EJAF COc1ccc([C@H]2NC(=O)Oc3ccc4oc5ccccc5c4c32)cc1 72172103 DLZYWNGSONJITP-HXUWFJFHSA-N 345.354 4.786 0 1 EJAF Clc1ccc(CNCCCNc2nc3ccccc3s2)cc1 84634071 BHYIFUZICOEUFE-UHFFFAOYSA-N 331.872 4.542 0 1 EJAF Clc1cccc([C@H](OC2C[C@@H]3CC[C@@H](C2)N3)c2ccccc2)c1 100872639 VBIBMSGIVNIIOD-CMKODMSKSA-N 327.855 4.729 0 1 EJAF CCNC(=O)NCCCCCCCCCCCCCCCC(=O)O 209428071 HODUGXVGPGIJDC-UHFFFAOYSA-N 342.524 4.852 0 1 EJAF C[C@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]21C)N(C)C 255204725 CXRQHQNWKUCILD-YZOQRBKMSA-N 347.587 4.956 0 1 EJAF Cc1cc(-c2nc3cc(O)ccc3[nH]2)ccc1-c1ccc(C(=O)O)cc1 586880323 OFTJPKCONQQZDS-UHFFFAOYSA-N 344.370 4.609 0 1 EJAF c1cnc2ccc3[nH]c(-c4ccc(-c5nccs5)cc4)nc3c2c1 587023278 HIVYBZYMUXLGLZ-UHFFFAOYSA-N 328.400 4.902 0 1 EJAF Cc1ccc2c3c(cc([C@@H]4CCCCN4)nc13)-c1ccccc1C2=O 587098266 WLXAMWVYDZNCAC-SFHVURJKSA-N 328.415 4.569 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H](C)Cc1ccc(C(C)C)cc1)O2 587406859 WJRLEMYCPYZMSI-YCRPNKLZSA-N 337.463 4.913 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)([C@@]1(C)CCC(C)=C(C)O1)CC2=O 587485309 VAUJTSNRYOQMED-NHCUHLMSSA-N 344.451 4.932 0 1 EJAF CC(C)COc1cccc(OCc2nc3ccc(Cl)cc3[nH]2)c1 587565973 NYYUWKDYMCRQBA-UHFFFAOYSA-N 330.815 4.830 0 1 EJAF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)N[C@@H](C)c1ccccc1 587624668 OSJJUEFCDKSNJA-LBPRGKRZSA-N 326.827 4.929 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC[C@H]2C2CC2)N1 587824092 UCQXYECSLWTWKY-PGQWDYDZSA-N 338.264 4.528 0 1 EJAF COc1ccc(C[C@H](C)c2nc3cc(Cl)cc(C)c3[nH]2)cc1OC 587926146 IZGWMXLCCWIRRD-LBPRGKRZSA-N 344.842 4.888 0 1 EJAF CSc1nn2cc(-c3nc4cc(C(C)(C)C)ccc4o3)nc2s1 653753179 XDBHNGANKIXTEV-UHFFFAOYSA-N 344.465 4.618 0 1 EJAF Cc1ccc(OC(C)C)c(COc2ccc(CCC(=O)O)cc2C)c1 1772586315 QSOITUXFYXBROH-UHFFFAOYSA-N 342.435 4.687 0 1 EJAF C[C@H](C(=O)O)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 33964808 NPBNRBWMDNZEBN-IOKMDPCTSA-N 346.511 4.647 0 3 EJAF in-vitro CC(C)c1nc(CCO)n(C)c1Sc1cc(Cl)cc(Cl)c1 5882189 IJGBLJMMGAVYSE-UHFFFAOYSA-N 345.295 4.536 0 1 EJAF O=C(NCCc1c(-c2ccccc2)[nH]c2ccccc12)C1CCCC1 13740896 HNGARGHBRZTFAL-UHFFFAOYSA-N 332.447 4.684 0 1 EJAF O=P(O)(O)[C@H](Cc1ccc(-c2ccccc2)cc1)c1ccccc1 26847227 OAYLEPVOIZMOBV-HXUWFJFHSA-N 338.343 4.815 0 1 EJAF C[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)Nc1ccncc1 26942978 PMSIXJNBLBJFJA-WNKCOHSCSA-N 340.426 4.563 0 1 EJAF S=C(Nc1ccccc1)N1N=C(c2ccco2)C[C@@H]1c1ccccc1 28707046 SFZGKQZXFQTIHI-GOSISDBHSA-N 347.443 4.828 0 1 EJAF Cc1ccc([C@@H](C)[C@H](O)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1 586892231 VZICVWKIWVWYOD-BZNIZROVSA-N 334.341 4.727 0 1 EJAF Fc1cccc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c12 587016862 DFSKOTPKQQOJGT-UHFFFAOYSA-N 330.775 4.541 0 1 EJAF CNc1cc(Cl)ccc1-c1nc2cccc(C(F)(F)F)c2[nH]1 587066971 KANHPSHEQQQPPN-UHFFFAOYSA-N 325.721 4.944 0 1 EJAF CC(C)Oc1ccc2nc(-c3ccc(N)cc3C(F)(F)F)[nH]c2c1 587095843 XHJFWKCGWRJGHK-UHFFFAOYSA-N 335.329 4.618 0 1 EJAF CC/C(C)=C(\N)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587104348 QLAZMFNBXYJINS-UYRXBGFRSA-N 328.415 4.631 0 1 EJAF COc1cc2nc([C@H](C)Oc3ccc(F)c(F)c3)[nH]c2cc1Cl 587150747 OUOUWXFDDNYPPD-QMMMGPOBSA-N 338.741 4.643 0 1 EJAF Oc1cc(Br)cc(F)c1-c1cc2c3c(cccc3n1)CC2 587210850 XDBJJPHTBGRIGO-UHFFFAOYSA-N 344.183 4.608 0 1 EJAF CC(C)(C)CC(=O)Nc1cccc(-c2nc3ccc(F)c(F)c3[nH]2)c1 587242365 RCFLORMGYLSYHY-UHFFFAOYSA-N 343.377 4.883 0 1 EJAF COc1cc(C)c(N)c(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)c1 587249425 LAKSCTAADHTKNF-UHFFFAOYSA-N 345.402 4.921 0 1 EJAF COc1cccc(-c2cc(/C=C(\C)N)nc3c2oc2ccccc23)c1 587362686 JKFZOJCZERMZCW-JLHYYAGUSA-N 330.387 4.976 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(C)o1)(C1CCCC1)O2 587403090 FCZXOJQNDWQUIF-HXUWFJFHSA-N 325.408 4.530 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S)cc1)CC2=O 587489020 AHEZMVJLHLITBD-LJQANCHMSA-N 328.433 4.514 0 1 EJAF Cc1[nH]c2c(C(=O)O)cccc2c1C(=O)Nc1ccc(C(C)C)cc1 587637695 GGUMDAJQOWBYAU-UHFFFAOYSA-N 336.391 4.550 0 1 EJAF Nc1cc2nc(/C=C/c3ccccc3Oc3ccccc3)[nH]c2cc1N 587950509 RNLPWWGMAIMBBX-ZHACJKMWSA-N 342.402 4.690 0 1 EJAF CCCN1[C@H](c2cnc(-c3cccs3)nc2)c2ccccc2C[C@H]1C 963222706 CFKMOXASAMFIOW-FOIQADDNSA-N 349.503 4.951 0 1 EJAF O=C(NC1CCCCCC1)c1cc2c(Cl)cc(Cl)cc2[nH]1 1772657676 AILULJUPNHYCLE-UHFFFAOYSA-N 325.239 4.927 0 1 EJAF CC[C@H]1C(c2ccc(C(F)(F)F)cc2)=C(O)C(=O)N1c1ccccc1 1857767480 YZFCPVPUUIQAGG-HNNXBMFYSA-N 347.336 4.800 0 1 EJAF CC(=O)N1N=C(c2cc(Cl)ccc2Cl)C[C@H]1c1ccccc1 366782 VORHSPKMNXGDGA-KRWDZBQOSA-N 333.218 4.691 0 1 EJAF C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]23CC(=O)CC[C@H]2CC[C@@H]13 13558978 XYXJJUWFVNMXOC-JWWGXYJUSA-N 330.512 4.739 0 1 EJAF CCCCC[C@@H](N)Cc1ccc(OC)c(OCCc2ccccc2)c1 13801094 VUWYZSIDPWQFEC-HXUWFJFHSA-N 341.495 4.767 0 1 EJAF CCCCOc1n[nH]c(C(F)(F)F)c1Cc1ccc(CC)cc1 27306476 DSLTYJHOYZUNNH-UHFFFAOYSA-N 326.362 4.761 0 1 EJAF CCCCO[C@H]1c2ccccc2-c2c1c1cc(C)ccc1c(=O)n2C 28955662 CVMWBFLQQQNPFP-NRFANRHFSA-N 333.431 4.733 0 1 EJAF CCCN1N=C2/C(=C/c3ccccc3)COC[C@@H]2[C@@H]1c1ccccc1 29254485 ZMNLNGSYAMPJST-FIEBPNJBSA-N 332.447 4.539 0 1 EJAF CNc1nccc(Nc2ccc(-c3nc4ccccc4s3)cc2)n1 40395547 IXMITROVYBNKPV-UHFFFAOYSA-N 333.420 4.539 0 1 EJAF O=C(O)[C@@H](Cc1ccccc1)Oc1c(Cl)cc(Cl)cc1Cl 40420683 VCJWLNIIBBHHTJ-CYBMUJFWSA-N 345.609 4.722 0 1 EJAF c1ccc(-c2cc(-c3cccnc3)c3c(n2)-c2ccccc2OC3)nc1 72177840 SCOJRARYJWISRE-UHFFFAOYSA-N 337.382 4.765 0 1 EJAF CCOc1ccccc1-c1nc(CN(CC)Cc2ccccc2)co1 72185450 OTPKRBBTBLKWJS-UHFFFAOYSA-N 336.435 4.762 0 1 EJAF CN1[C@@H]2CC[C@@H]1CC(N[C@@H](c1ccccc1)c1ccc(Cl)cc1)C2 136247591 NIYGPRSVPKAIKA-NJYVYQBISA-N 340.898 4.644 0 1 EJAF Cc1ncsc1-c1c[nH]cc1-c1nc2cc(Cl)cc(F)c2[nH]1 587027560 FYJPCUJTCMUXGS-UHFFFAOYSA-N 332.791 4.782 0 1 EJAF Cc1ccc(C)c2[nH]c(-c3ccnc(SCC(F)(F)F)c3)nc12 587092051 QYYGGFJZWNERKL-UHFFFAOYSA-N 337.370 4.896 0 1 EJAF CC(C)Oc1ccc2nc([C@H]3C[C@H]3c3cccc(F)c3F)[nH]c2c1 587151355 HMTHUYASYSCJMS-KBPBESRZSA-N 328.362 4.899 0 1 EJAF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2cccc(C(F)(F)F)c2[nH]1 587152131 YVHAZMYFLPWJIL-MRVPVSSYSA-N 342.267 5.000 0 1 EJAF CCCCCC[C@H](C(=O)OCC)c1cc2c3c(cccc3n1)CC2 587211802 LIHBDYUHRASSRE-KRWDZBQOSA-N 325.452 4.951 0 1 EJAF CC(C)/C=C/[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587814074 FURMZAVRTCSPAO-YLQAJDFASA-N 326.253 4.550 0 1 EJAF COc1ccc(CN(C(=O)c2ccc3ccccc3c2)C(C)C)cc1 653718462 AEJWXJGVQQNTQC-UHFFFAOYSA-N 333.431 4.899 0 1 EJAF COc1ccc2cc(C(=O)O)n(Cc3ccc(C(C)(C)C)cc3)c2c1 653887556 PLNLXMGWEROAFL-UHFFFAOYSA-N 337.419 4.694 0 1 EJAF Cc1ccc(-c2cc([C@H]3c4c(F)cccc4C[C@H]4CCCN43)on2)cc1 963113200 SHEPNYBLZWHJEU-VGSWGCGISA-N 348.421 4.899 0 1 EJAF N=c1c2ccccc2nc(-c2ccccc2)n1-c1ccccc1Cl 1772573804 MBJIFIPCDJUBQX-UHFFFAOYSA-N 331.806 4.825 0 1 EJAF CCc1ccc([C@@H](O)c2nc(-c3cccc4ccccc34)c[nH]2)cc1 61906488 OSZAQPXHYTXATK-OAQYLSRUSA-N 328.415 4.874 0 3 EJAF CC1(C)[C@@H]2Cc3cc(O)ccc3[C@@]1(C)CCN2CCc1ccccc1 13475603 ATFJOLYMKGOWSP-JTHBVZDNSA-N 335.491 4.549 0 1 EJAF Cc1c2c(cc3c(C(F)(F)F)cc(=O)n(C)c13)[C@H](C)CC(C)(C)N2 13778364 DAAOORPBZJXDTF-SECBINFHSA-N 338.373 4.563 0 1 EJAF CCCCCCOC[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 26402554 LFIVXSJETLCCML-SWZPIXIJSA-N 338.488 4.578 0 1 EJAF Cc1cc(C)cc(CO[C@@H]2C3CCN(CC3)[C@H]2Cc2ccccc2)c1 27546812 XSUZGCYNKOVZIW-XZOQPEGZSA-N 335.491 4.526 0 1 EJAF COc1cccc([C@]23CCCN(CCc4ccccc4)[C@H](CC2)C3)c1 40670479 IFOCHSMKAYVGBL-FYYLOGMGSA-N 335.491 4.824 0 1 EJAF c1ccc([C@H]2CC3(N4CCCC4)CCNC2[C@@H](c2ccccc2)C3)cc1 40753109 JAUSJLJIGYRGJQ-SSPWFOHLSA-N 346.518 4.544 0 1 EJAF COc1ccc2nc(-c3ccc(F)cc3)c(-c3ccncc3)nc2c1 45255337 SGFKHZZPAZWFCI-UHFFFAOYSA-N 331.350 4.507 0 1 EJAF CCO[C@@H](c1cccc(OC)c1)[C@@H](SC(C)(C)C)n1ccnc1 45366142 VIFJLLUOKNAJJY-DLBZAZTESA-N 334.485 4.700 0 1 EJAF CC(=O)N1C[C@H]2C(C)(C)CCC[C@]2(C)c2ccc(O)c(C(C)C)c21 95576676 LXZCJNAWQZQRDR-LAUBAEHRSA-N 329.484 4.966 0 1 EJAF Cc1ccnc(Nc2nc3cccc(-c4cccc(C(C)C)c4)n3n2)c1 96282544 SLWFFRYPUBAAEP-UHFFFAOYSA-N 343.434 4.967 0 1 EJAF Cc1cccc(C(=O)n2cc(C)n(-c3ccc(Cl)cc3)c2=S)c1 98083785 VMSAIZWLOIQAPQ-UHFFFAOYSA-N 342.851 4.967 0 1 EJAF C(=C/c1n[nH]c2cc(-c3ccnc4[nH]ncc34)ccc12)\c1ccccc1 166999126 ZCNGROAUYLOLKR-RMKNXTFCSA-N 337.386 4.672 0 1 EJAF COc1ccc2c(c1)cc(-c1ccoc1)n2Cc1cccc(C(=O)O)c1 169701309 JCCLVIMVFWCORQ-UHFFFAOYSA-N 347.370 4.656 0 1 EJAF Cc1ccc(-c2cc(NC(=O)/C=C/c3ccc(Cl)cc3)n[nH]2)cc1 299868681 SDCXOMGIBPDNHA-IZZDOVSWSA-N 337.810 4.690 0 1 EJAF COc1cc(OC)c2[nH]c(CCCCCCCCCCCO)nc2c1 586894480 HTASFKJKCBDMLN-UHFFFAOYSA-N 348.487 4.626 0 1 EJAF CCOCc1ccc(-c2nc3cc(OCc4ccccc4)ccc3[nH]2)o1 586904002 XGQSAPOFHZEIAT-UHFFFAOYSA-N 348.402 4.938 0 1 EJAF CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3ccc(F)cc3[nH]2)c1 587051629 QKLQXUWUEDHETQ-UHFFFAOYSA-N 331.778 4.617 0 1 EJAF CNc1cc(Cl)ccc1-c1nc2cccc(Br)c2[nH]1 587066474 CAEQKFDWUSSRIN-UHFFFAOYSA-N 336.620 4.688 0 1 EJAF COc1cccc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c12 587196008 MMELOTHKQBPHCO-UHFFFAOYSA-N 343.430 4.778 0 1 EJAF Cc1cc(C)c2[nH]c([C@H](NC(=O)OC(C)(C)C)C3CCCC3)nc2c1 587225832 NAMZHYMGRNZYCI-QGZVFWFLSA-N 343.471 4.936 0 1 EJAF Cc1cccc2nc([C@@H](NC(=O)OC(C)(C)C)C3CCCC3)[nH]c12 587227187 WGBSLWRUGCGPFS-INIZCTEOSA-N 329.444 4.627 0 1 EJAF CCC[C@]1(CC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587357934 XCIMXDLHYUVAKL-ICSRJNTNSA-N 328.383 4.839 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C[C@@H]1CC 587477365 BXXQWEHZWCGBAY-OYHNWAKOSA-N 336.431 4.788 0 1 EJAF CCC[C@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599255 DKVUDYDSBLTAGC-UWJYYQICSA-N 340.419 4.939 0 1 EJAF CC(C)[C@@H]1CCC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587601909 GDGMDBUZQSCLIC-XERREHJYSA-N 338.403 4.549 0 1 EJAF Cc1cc(C)cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587818545 IMNKRHYMIHWXPX-XIKOKIGWSA-N 348.259 4.829 0 1 EJAF CC1=C(CCc2nn[nH]n2)c2ccccc2/C1=C\c1ccc(Cl)cc1 1857550267 HQJCVSNFIAGTPS-UNOMPAQXSA-N 348.837 4.814 0 1 EJAF O=C1c2cccc(-c3ccc(C(F)(F)F)cc3)c2[C@@H]2CC=CCN12 72137976 YAVYKDPEGMPSIY-INIZCTEOSA-N 329.321 4.829 0 3 EJAF CCCCCCn1c(-c2ccc(N(C)C)cc2)nc2ccccc2c1=O 13438246 XMOVBXFEJGGQKY-UHFFFAOYSA-N 349.478 4.710 0 1 EJAF CCN(CC)Cc1ccc2c(=O)cc(-c3ccccc3Cl)oc2c1 103221435 LOQZKVRYCGAEEP-UHFFFAOYSA-N 341.838 4.955 0 1 EJAF CCc1oc2ccccc2c1-c1nc2cc(Br)cnc2[nH]1 586904341 SKDVVMBSANQWSO-UHFFFAOYSA-N 342.196 4.696 0 1 EJAF CCCC(Br)(CCC)c1nc2c(F)cnc(Cl)c2[nH]1 586970485 FPWWARUPIFKBIS-UHFFFAOYSA-N 348.647 4.941 0 1 EJAF Cc1cc2c(Br)ccc(-c3nc4cc(F)cnc4[nH]3)c2o1 587004469 UOROLMZWJWVXEO-UHFFFAOYSA-N 346.159 4.581 0 1 EJAF Clc1cc2nc(-c3cc(-n4cccc4)ccc3Cl)[nH]c2cn1 587050795 QTKLXMQNAGKBNN-UHFFFAOYSA-N 329.190 4.722 0 1 EJAF O=C(c1ccc(C(F)(F)F)cn1)c1coc2ccc(Cl)cc12 587277761 AOTPLMNXNPSLSP-UHFFFAOYSA-N 325.673 4.731 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccn1-c1cccc(C)c1C)O2 587391109 POIPJPAJBHFFOD-NRFANRHFSA-N 346.430 4.691 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1ccc(C)c(Cl)c1Cl)[C@@H](C2)C3=O 587423884 WUQUICHIYWRKAC-KPZWWZAWSA-N 349.213 4.799 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cn(C)c3cc(C)ccc13)CC2=O 587477032 SSICRBFVZCUXGR-NRFANRHFSA-N 349.430 4.851 0 1 EJAF O=C1C[C@@]2(CCc3cc(F)ccc3C2)Oc2c1ccc1c2CCCC1 587510761 WBAYXQOCCAIXDZ-QFIPXVFZSA-N 336.406 4.597 0 1 EJAF CCC1(CC)[C@H](OC)[C@@H](C)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587522580 JAOKMRMEVZIUKW-ZFGLAFRWSA-N 342.479 4.741 0 1 EJAF Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)C(F)(F)C(F)(F)F 587629818 JDVNNQRYIDXHLK-UHFFFAOYSA-N 329.627 4.649 0 1 EJAF O=C(c1cccc(F)c1)c1c(C(F)(F)F)[nH]c2cccc(F)c12 587633328 ACDSINHNNAPSDG-UHFFFAOYSA-N 325.236 4.696 0 1 EJAF COC(=O)c1ccc2nc([C@H](C)Oc3ccc4ccccc4c3)[nH]c2c1 587950755 FVNQWBUOLQRSFY-ZDUSSCGKSA-N 346.386 4.643 0 1 EJAF c1ccc(-c2cccc3c2[C@](Cc2ccccn2)(C2CC2)NCC3)cc1 962671115 RXVCEFLZFQJEEP-DEOSSOPVSA-N 340.470 4.742 0 1 EJAF CC[C@H](C)[C@@H](O)c1[nH]c2cc(C)c(C(=O)O)cc2c1-c1ccccc1 1772585390 BJLIZIVKQGTORX-FKIZINRSSA-N 337.419 4.921 0 1 EJAF COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccncc2)c1 1857579118 YIMHTAOGZUMQLA-UHFFFAOYSA-N 327.387 4.610 0 1 EJAF CCCN(CCC)[C@H]1COc2c(cccc2-c2ccccc2OC)C1 13581259 VDFXNGPWAIBQSN-GOSISDBHSA-N 339.479 4.788 0 1 EJAF Cc1ccc(C)c(Nc2cc(C(F)(F)F)nc(-c3ccncc3)n2)c1 40891797 VLJOBPKSLPWYGZ-UHFFFAOYSA-N 344.340 4.918 0 1 EJAF CCOC(=O)C1=C(C)N(c2ccc(F)cc2)C=C[C@H]1c1ccccc1 52566338 LEIGELMLUJTFIP-IBGZPJMESA-N 337.394 4.780 0 1 EJAF CCC[C@@H](Nc1cncc(-c2ccc(CN)cc2)n1)c1ccccc1 138147027 HTFJJPDLXDTEJV-LJQANCHMSA-N 332.451 4.556 0 1 EJAF O=C(O)c1ccc2c(c1)C1(CC1)C[C@H](c1cc(Cl)ccc1F)N2 148024037 JMGBSTXDZUIRDW-MRXNPFEDSA-N 331.774 4.766 0 1 EJAF CO[C@@]1(C)CC/C=C(\C)CCC2=C(C)CO[C@H]2/C=C(/C)CC[C@@H]1O 169333709 LRMBVPPNMSRMSA-NYZQKHEJSA-N 334.500 4.715 0 1 EJAF Cc1ccc(C2=NN(c3nc(O)cs3)[C@H](c3ccccc3)C2)cc1C 169728209 SWLYGYYCDFQBMU-SFHVURJKSA-N 349.459 4.821 0 1 EJAF CC(=O)O[C@@]1(C)C[C@]23CC[C@H]1C[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1CC3 238732508 IAFLVKAKPYZUND-QSZFMGJTSA-N 348.527 4.713 0 1 EJAF C[C@@H](CCCN1CCCCC1)Nc1ccnc2cc(Cl)ccc12 299835238 LCAMOMJZMIWYDV-HNNXBMFYSA-N 331.891 4.955 0 1 EJAF O=C(O)c1cccc2[nH]c(-c3sccc3-c3ccc(F)cc3)nc12 587165505 XURPTWHNFSDFHE-UHFFFAOYSA-N 338.363 4.796 0 1 EJAF CC[C@H](C)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354838 OVJXKJAXJNSZGJ-OPURJYLOSA-N 328.383 4.695 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(CCCC[C@H]1Cc1ccccc1)[C@@H](C2)C3=O 587447176 MQKHWDIKNNAREN-WCAVRKLYSA-N 348.442 4.614 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1ccc(-c4ccc(C)o4)cc1)[C@@H](C2)C3=O 587455054 IEUMWMIVYKGOAW-JTSKRJEESA-N 346.382 4.752 0 1 EJAF Cc1ccccc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603976 SVNONPOKLUHPEY-KNQAVFIVSA-N 346.382 4.578 0 1 EJAF CC1CCC2(CC1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587816945 GDUHXVQRLFKBBF-CSJGVYOVSA-N 326.253 4.528 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](/C=C\c2ccccc2)N1 587822111 ZZVLHICPWBIOCZ-WVSSRXBESA-N 346.243 4.877 0 1 EJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cc(OC)cc(OC)c2[nH]1 587952611 UPTUITFDBHETRQ-WWGRRREGSA-N 332.444 4.627 0 1 EJAF CCn1c2ccccc2c2cc(C(=O)C(=O)Nc3ccccc3)ccc21 1772611589 HPQXNTAWOZZCNF-UHFFFAOYSA-N 342.398 4.636 0 1 EJAF c1ccc(-c2ccc(CN3C4=NCCCN4c4ccccc43)cc2)cc1 1857620441 WSSREFAJZDHHDO-UHFFFAOYSA-N 339.442 4.940 0 1 EJAF Cc1csc(NC(=O)c2ccc(COc3cccc(Cl)c3)o2)n1 95755410 KFOOHRHDHDMWHL-UHFFFAOYSA-N 348.811 4.529 0 3 EJAF Nc1nc2c(s1)Cc1cc(-c3cccc(C(F)(F)F)c3)ccc1-2 13671316 WTRFJKUROMEUAV-UHFFFAOYSA-N 332.350 4.982 0 1 EJAF O=C(c1cnc(Nc2ccc(Cl)cc2)s1)c1ccccc1F 28128916 UXWHMYLKXVIENE-UHFFFAOYSA-N 332.787 4.910 0 1 EJAF COc1ccc2c(c1)O[C@H](c1ccc(OCC=C(C)C)cc1)CC2=O 28653813 CMNSZWICRBZBBN-FQEVSTJZSA-N 338.403 4.747 0 1 EJAF Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1Br 34533651 BOHWRHXXFARMFO-UHFFFAOYSA-N 329.193 4.839 0 1 EJAF CC1(C)C[C@H](O)C[C@](C)(CNc2nc3ccc(Cl)cc3s2)C1 84603437 XZRPOJZEZWHXJU-SJCJKPOMSA-N 338.904 4.939 0 1 EJAF CCCCCC(=O)CC(=O)CCc1ccc(O)c(OC2CCCC2)c1 85627195 IUOLZVLUKNNKRE-UHFFFAOYSA-N 346.467 4.755 0 1 EJAF biogenic,in-vitro C[C@H]1[C@@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1 100810525 FJRARMQVERMSNJ-TZYHBYERSA-N 335.491 4.767 0 1 EJAF in-vivo c1ccc2sc(Nc3ccc(-n4cnc5cccnc54)cc3)nc2c1 169351382 FHXUUWFFJYEWSR-UHFFFAOYSA-N 343.415 4.774 0 1 EJAF COc1cc(/C=C\c2nc3cccc(F)c3[nH]2)ccc1Br 586975759 FRBJBYJRBOSEIR-VURMDHGXSA-N 347.187 4.644 0 1 EJAF C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2ccc(F)c(F)c2[nH]1 587068955 GTPHCIDBFOLIMB-SECBINFHSA-N 334.753 4.871 0 1 EJAF CN(C)c1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587513663 TVWYZKVBVQNVGD-JOCHJYFZSA-N 335.447 4.512 0 1 EJAF COc1cccc(C(=O)c2c(C(F)(F)F)[nH]c3cccc(F)c23)c1 587633795 MDAQXNWGYRFCRC-UHFFFAOYSA-N 337.272 4.565 0 1 EJAF CCCCc1ccc(-c2nc(C)c(-c3ccnc(NC)n3)s2)cc1 653813441 WFTONZJZLKXTFW-UHFFFAOYSA-N 338.480 4.960 0 1 EJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@]2(Cc1ccccc1F)C1CC1 963106708 KEYUQOGBRQBBLW-SIKLNZKXSA-N 339.429 4.833 0 1 EJAF Clc1cccc2c1nc(-c1cscn1)n2Cc1ccccc1 1857582300 ORMORVRWOIATFX-UHFFFAOYSA-N 325.824 4.862 0 1 EJAF CCOc1cccc([C@@]2(CC)Oc3ccccc3-n3cccc3C2=O)c1 13675308 RBEKIGIBHFBJFA-JOCHJYFZSA-N 347.414 4.757 0 1 EJAF COC(=O)/C(=C/C[C@@H]1O[C@@H]2C=C(C)CC[C@@H]2[C@@H]1C)CCC=C(C)C 15274253 PACASBDEISTIRK-FYCBHKJCSA-N 332.484 4.982 0 1 EJAF O[C@@]1(C(F)(F)F)c2ccccc2-c2c(-c3ccccn3)cccc21 144721252 VLUDTFAOVHTSEP-SFHVURJKSA-N 327.305 4.527 0 1 EJAF O=C1O[C@H](c2ccccc2)CC(O)=C1Sc1ccccc1Cl 299836603 NRNMCGAPDYKLOY-AWEZNQCLSA-N 332.808 4.890 0 1 EJAF Cc1cc(Br)c2[nH]c(-c3sc(C4CC4)nc3C)nc2c1 587012168 PGRQSMGBKDQWEY-UHFFFAOYSA-N 348.269 4.943 0 1 EJAF O=C(Nc1cccc(-c2nc3ccc(F)cc3[nH]2)c1)c1ccc(F)cc1 587164101 WODJCTDIOPAJJE-UHFFFAOYSA-N 349.340 4.760 0 1 EJAF O=C(c1cnn(Cc2ccccc2)c1)c1coc2ccc(Cl)cc12 587278675 QUXUZUGIHALDSR-UHFFFAOYSA-N 336.778 4.562 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(C)c(C)cc1Cl)O2 587377912 ZWWXAYRFODRDOK-LJQANCHMSA-N 329.827 4.728 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(Cl)c1F)CC2=O 587465610 FPNBJTKIYLVNMM-MRXNPFEDSA-N 334.774 4.844 0 1 EJAF C[C@@H](N=O)[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587501853 CNGGDOPYABAQKD-SZNDQCEHSA-N 335.403 4.581 0 1 EJAF C[C@]1(c2c(F)cc(F)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587505633 MFCIIDGAUUCICW-HXUWFJFHSA-N 346.348 4.863 0 1 EJAF CCCCCC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601111 DTUGUFQSIDWIQS-FUHWJXTLSA-N 326.392 4.693 0 1 EJAF CCC(C)(C)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587812389 QMRCMYXJMORPCL-MGPLVRAMSA-N 328.269 4.774 0 1 EJAF CC[C@H](C)C[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813937 QVKLJLYCNVRJHT-MMPTUQATSA-N 328.269 4.774 0 1 EJAF Cc1c(CN2CCOCC2)cc(-c2ccc(Cl)cc2)n1C(C)C 1857655108 ZXAXYQOLNIVTKF-UHFFFAOYSA-N 332.875 4.530 0 1 EJAF CC(C)CNC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccsc1 773849 AFBIESURNCAOOJ-UHFFFAOYSA-N 344.411 4.595 0 1 EJAF Cc1c2c(c(O)c3c1O[C@@H](c1ccccc1)CC3=O)C=CC(C)(C)O2 13462646 CIBLSVFGCUIGNX-MRXNPFEDSA-N 336.387 4.591 0 1 EJAF biogenic O=C1O/C(=C\C2CCCCC2)C(O)=C1c1cccc(C(F)(F)F)c1 28565679 RHUFELMCBIPHNT-ZROIWOOFSA-N 338.325 4.996 0 1 EJAF Cc1ccc2c(=O)n(C)c3c(c2c1)[C@@H](OCCC(C)C)c1ccccc1-3 29130156 RAXJAMKDEFQTLM-QFIPXVFZSA-N 347.458 4.979 0 1 EJAF CCCCC[C@@H]1O[C@H]1[C@@H](/C=C/CCCCCCCC(=O)O)OC 33820478 WLOMJJRDPWCKSV-ZZEGLHKYSA-N 326.477 4.721 0 1 EJAF COc1cccc(-c2csc(N)c2C(=O)c2ccc(Cl)cc2)c1 43078784 QZGCDMMERBZPCL-UHFFFAOYSA-N 343.835 4.890 0 1 EJAF CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@@H]1c1ccccc1Cl 53242698 OQAOOCZLZOAGHU-LJQANCHMSA-N 326.827 4.654 0 1 EJAF O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccc(Cl)cc1 73222094 VXSROGKYXWCOFN-UHFFFAOYSA-N 347.805 4.635 0 1 EJAF CCN1C(=O)[C@H](Sc2nc3ccccc3o2)c2ccccc2[C@H]1C 95605919 IGHXOUYHWYRADI-SJKOYZFVSA-N 338.432 4.584 0 1 EJAF O[C@H](c1ccc(OCCCN2CCCCC2)cc1)C1CCCCC1 96904636 IZHCYZIAYMQRBM-NRFANRHFSA-N 331.500 4.555 0 1 EJAF Cc1ccc(C)c2[nH]c(-c3ccnc(Cl)c3Br)nc12 586979627 SBDCVRSKXVIHKB-UHFFFAOYSA-N 336.620 4.658 0 1 EJAF Clc1ccc(C2=C[C@H](c3nc4cc5ccccc5cc4[nH]3)ON2)cc1 587077277 UOAFQNHUKUWPBF-LJQANCHMSA-N 347.805 4.987 0 1 EJAF CCc1ccc2[nH]c(C(=O)c3c(Cl)ccc(F)c3Cl)nc2c1 587133490 QSXUAAAFPRYDAN-UHFFFAOYSA-N 337.181 4.802 0 1 EJAF Cc1ccc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)c(F)c1 587146298 HWCOWUFHNUBVDP-UHFFFAOYSA-N 341.130 4.718 0 1 EJAF O=C1c2ccccc2-c2cc(-c3c(O)cccc3O)nc3cccc1c23 587205919 DCWIMWJPJSOTPU-UHFFFAOYSA-N 339.350 4.524 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](OCC)C1(CC)CC 587481215 QCTSBZJVYVSLOL-GHTZIAJQSA-N 346.467 4.664 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3)c(-n3cccnc3=O)c2c1 587644193 PJMVGIGWRQFFTG-OAHLLOKOSA-N 343.430 4.894 0 1 EJAF CCC[C@H](C)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587813502 OEGLONIPRCTWBW-LYOVBCGYSA-N 328.269 4.774 0 1 EJAF Cc1ccc(C)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587820450 PKDCKNILVPXXHL-SGTLLEGYSA-N 348.259 4.829 0 1 EJAF C[C@@H]1CC[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)[C@H](C)C1 587822818 MNBUUKUFANMPMS-VFFPBDHRSA-N 340.280 4.774 0 1 EJAF Cc1cc(C)cc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)c1 6521945 WTBSHZPSBBMFFV-UHFFFAOYSA-N 338.428 4.922 0 1 EJAF COc1cc2c(c(O)c1C(C)C)CC[C@@H]1C(C)(C)C(=O)CC[C@@]21C 13480927 MODWZDLGDIQILP-IERDGZPVSA-N 330.468 4.733 0 1 EJAF biogenic O=C1CCC(c2ccccc2)=NN1Cc1ccc(Cl)c(Cl)c1 13744733 XRTUUNGHUVPNHC-UHFFFAOYSA-N 333.218 4.520 0 1 EJAF COC(=O)C1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC(=O)c1ccoc1 15162755 VFOUERLEVBHGEB-XVPDYNCKSA-N 344.451 4.804 0 1 EJAF biogenic Clc1cccc(Cl)c1/C(=C/n1cncn1)OCc1ccccc1 26270654 RUPAZAIKPULYKU-SXGWCWSVSA-N 346.217 4.757 0 1 EJAF COc1ccc2c(c1)[C@@]13CC[C@@H](C)[C@H](C)[C@@H]1[C@@H](C2)N(CC1CC1)CC3 40701143 LYLOSLVGPAKACS-AOSFDVDRSA-N 339.523 4.656 0 1 EJAF O=C(O)CCCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1 40846620 HDCZJRSRMYDXHE-UHFFFAOYSA-N 347.370 4.892 0 1 EJAF FC(F)(F)c1ccc(-c2cc(NCCc3ccccc3)ncn2)cc1 82162173 CPTDGSKMBRFOMM-UHFFFAOYSA-N 343.352 4.817 0 1 EJAF CO[C@@]1(C)/C=C/[C@@H](C(C)C)CCC2=C[C@@H](C/C(C)=C/CC1)OC2=O 96086053 ZRACFAVCRYEYFL-SPRANPSHSA-N 332.484 4.982 0 1 EJAF in-vitro OC/C=C/c1cc(-c2ccc(F)cc2)c2cc(Cl)c(F)cc2n1 96935456 UWCMFAOKIHNCOH-OWOJBTEDSA-N 331.749 4.839 0 1 EJAF CCOc1ccc([C@@H]2Sc3ccccc3N=C3COC(O)=C32)cc1 100634933 FDAXTRUEKARFEH-SFHVURJKSA-N 339.416 4.805 0 1 EJAF CC[C@H]1C[C@@H](CC)Nc2cc3oc(=O)cc(C(F)(F)F)c3cc21 100753003 FWJAPKPHDLQMKB-VHSXEESVSA-N 325.330 4.900 0 1 EJAF Cc1ccc(-c2cccc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 144780557 RSWBBMIBNDGJGQ-LJQANCHMSA-N 341.332 4.836 0 1 EJAF CC(=O)O[C@@H]1C[C@@H]2C[C@@]3(CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@H]13)C(=O)[C@H]2C 238741397 IHXCKQPQIKRKDI-RUJZNSQESA-N 346.511 4.776 0 1 EJAF Cc1cccc(-c2ccccc2)c1-c1nc2ccc([C@H](N)N=O)cc2[nH]1 586878188 DKGUJQCCVBUFPK-HXUWFJFHSA-N 342.402 4.929 0 1 EJAF COc1ccc(-c2nc3ccc(SC)cc3[nH]2)c(C(F)(F)F)c1 587097605 LQOICUUIMKYTKF-UHFFFAOYSA-N 338.354 4.979 0 1 EJAF C[C@@]1(CCc2ccsc2)CC(=O)c2ccc3c(c2O1)CCCC3 587536332 UQBYCOBMONSBNL-HXUWFJFHSA-N 326.461 4.984 0 1 EJAF CCC[C@H](C)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601317 RZIRGSOHMDKIBE-ROOHIHILSA-N 326.392 4.549 0 1 EJAF CCCc1c(C(F)(F)F)[nH]c2c1c(Br)cc1n[nH]cc12 587622032 UWVACMAKKZZOEZ-UHFFFAOYSA-N 346.150 4.778 0 1 EJAF Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)c1cc(Cl)ccc1O 587629245 ZUTTYMTVLBHPTR-UHFFFAOYSA-N 338.165 4.859 0 1 EJAF COc1cccc(OCc2ccc(-c3nc4cc(O)ccc4[nH]3)cc2)c1 587781875 YGKNLVURIMMEFF-UHFFFAOYSA-N 346.386 4.523 0 1 EJAF Cc1ccc(COc2ccc([C@@H]3NCCc4c(C)ccnc43)cc2)cc1 963071795 LBLVJSFXLHBUPJ-QFIPXVFZSA-N 344.458 4.513 0 1 EJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@H]2c1ccc(-c2nccs2)o1 963113682 ZJKYJUYMBLZHBZ-KBXCAEBGSA-N 340.423 4.652 0 1 EJAF COc1ccc(C(=C\C=C\C(C)=C\CN)/C=C/c2ccc(O)cc2)cc1 1857602199 IWQUPGAHIQDIFH-XDBUWWOUSA-N 347.458 4.959 0 1 EJAF COc1ccc2c3ccnc(C)c3n(Cc3cc(F)cc(F)c3)c2c1 1857605712 IDHPAPPEPGKOFS-UHFFFAOYSA-N 338.357 4.833 0 1 EJAF COC(=O)c1cc(-c2ccc(N3CCCCC3)cc2)nc2ccccc12 1857759222 HRWLKSBDXZTMGQ-UHFFFAOYSA-N 346.430 4.679 0 1 EJAF CCO[C@@H]1CCCc2nc(Nc3ccc4ccccc4n3)sc21 1857765956 URKFQLDCKMQWSE-OAHLLOKOSA-N 325.437 4.849 0 1 EJAF CO[C@]1(C)CCC=C(C)CCC2=C(C)CO[C@@H]2C=C(C)CC[C@@H]1O 2356423002 LRMBVPPNMSRMSA-QHAWAJNXSA-N 334.500 4.715 0 1 EJAF CC(C)(C)c1cc(/C=C/c2nnc(S)o2)cc(C(C)(C)C)c1O 13826636 GSGJLFJLSJOIGJ-BQYQJAHWSA-N 332.469 4.829 0 1 EJAF Cc1ccccc1CN[C@@H](C)Cn1ccc2ccc3ncccc3c21 28568404 XWFUGWXBKUSWFS-KRWDZBQOSA-N 329.447 4.676 0 1 EJAF OC1(c2ccccc2)CCN([C@@H](c2ccccc2)c2cccs2)CC1 28708168 AEUSAZUUXLNHOA-NRFANRHFSA-N 349.499 4.821 0 1 EJAF O[C@H](CCCCCCc1ccccc1)c1ncc(C(F)(F)F)o1 36079969 HEVRWRSRNBQEQJ-CQSZACIVSA-N 327.346 4.920 0 1 EJAF Cc1cc(=O)c2cc(Oc3cccc(OC(F)(F)F)c3)ccc2[nH]1 45186905 NREFHDXPFROIRV-UHFFFAOYSA-N 335.281 4.527 0 1 EJAF CCCCC1=C(Br)c2ccccc2[P@@](=O)(OCC)O1 49066565 PRROTAQGNQEZRL-LJQANCHMSA-N 345.173 4.825 0 1 EJAF Cc1cccc(C)c1Nc1nnc([C@H](O)c2ccccc2Cl)s1 82083953 SBLCFRKMVDULEM-OAHLLOKOSA-N 345.855 4.634 0 1 EJAF Nc1scc(COc2ccccc2)c1C(=O)c1ccc(Cl)cc1 96913268 TVYUTTUYMYWQEB-UHFFFAOYSA-N 343.835 4.794 0 1 EJAF O=N/C=C1\C=CC=CN1Cc1ccccc1CN1C=CC=C/C1=C\N=O 142326996 ULBKTADPXAKKJB-IWGRKNQJSA-N 346.390 4.673 0 1 EJAF C[C@@H](Oc1ccc2c(c1)CCc1c-2ccc2c1CCC2(C)C)C(=O)O 169344166 OFAVMWBISXXVOQ-CYBMUJFWSA-N 336.431 4.528 0 1 EJAF COc1cccc([C@H]2Nc3ccccc3N=C3CC(C)(C)CC(=O)[C@@H]32)c1 169690801 NTRREKVDRMZJBP-NHCUHLMSSA-N 348.446 4.940 0 1 EJAF Clc1cccc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c12 587007209 OBVGCXCJGJMUPC-UHFFFAOYSA-N 347.603 4.522 0 1 EJAF COc1cc(Cl)ccc1-c1nc2ccc(OC(F)(F)F)cc2[nH]1 587066568 NFPVDXZJKGQVEX-UHFFFAOYSA-N 342.704 4.791 0 1 EJAF Cc1ccc2c3c(c4c(nc13)-c1cccnc1C4)-c1ccccc1C2=O 587097015 NOUFXFBGXYZGSJ-UHFFFAOYSA-N 334.378 4.721 0 1 EJAF Fc1c(F)c(-c2nc3ccc4ncccc4c3[nH]2)c(F)c(F)c1S 587134099 HONVWUSOGSSBRX-UHFFFAOYSA-N 349.312 4.623 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cnc3ccccc3c1)CC2=O 587492751 WXZGIZWCDRDYFL-FQEVSTJZSA-N 333.387 4.599 0 1 EJAF CCOc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587527165 WJNNCHDDYCWHIA-QFIPXVFZSA-N 336.431 4.845 0 1 EJAF Cc1cc(C)c2c(c1)[C@]1(CCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587535576 LJTOTPDBZUILGG-QHCPKHFHSA-N 348.442 4.825 0 1 EJAF O=C(Nc1ncc2c(ccc3[nH]ccc32)n1)c1ccc2ccccc2c1 1772626817 OOGWCJSOADGHNJ-UHFFFAOYSA-N 338.370 4.517 0 1 EJAF NC(=S)c1cccc(-c2cc(CC(CF)CF)c3cc[nH]c3c2)c1 1857601666 CMAQKRANPVRBSS-UHFFFAOYSA-N 344.430 4.567 0 1 EJAF C[C@H](CO)CCC[C@H](C)[C@H]1CC[C@@H](C)c2c(O)cc(C(=O)O)cc21 2356831767 JRPWTYGKVNMSIR-TTZDDIAXSA-N 334.456 4.506 0 1 EJAF O=N/C(=C1/NC=C(C(F)(F)F)C=C1Cl)c1ccc(Cl)cc1 104021233 CJUFCNGEJAEVJQ-VAWYXSNFSA-N 335.112 4.947 0 3 EJAF CC(C)=CCO[C@@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 5854249 LNSLBESECFQUJH-CYBMUJFWSA-N 335.709 4.600 0 1 EJAF CN(C)C(=O)c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@H]1[C@@H](c1ccccc1)N2 13132709 PNIQDALMXTWOSU-NTZWLTRZSA-N 346.474 4.685 0 1 EJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13643119 ZNJOGRHLYABXHD-TWALFOFKSA-N 332.528 4.841 0 1 EJAF c1ccc(-c2n[nH]cc2-c2ccnc(-c3cccc4cccnc34)c2)nc1 72118103 ZLKMYBWJOKYACG-UHFFFAOYSA-N 349.397 4.749 0 1 EJAF c1ccc(-c2ccc(Oc3cc(NC[C@@H]4CCCO4)ncn3)cc2)cc1 82067862 FSTOHYJOAJAXJY-IBGZPJMESA-N 347.418 4.527 0 1 EJAF COc1cccc(N(C)C(=O)c2cccc(-c3ccccc3OC)c2)c1 95582040 ISQNDJXUJDXKQL-UHFFFAOYSA-N 347.414 4.647 0 1 EJAF COc1cc2c(cc1[C@@H](C)NCCc1ccccc1)CCC(C)(C)O2 96932113 YXNHQCHFNKNFBR-MRXNPFEDSA-N 339.479 4.692 0 1 EJAF Clc1cc2nc(-c3cc(Br)ccc3Cl)[nH]c2cn1 586980535 WHIURIWKGLECNO-UHFFFAOYSA-N 343.011 4.694 0 1 EJAF Cc1oc(-c2ccsc2)nc1Cc1nc2cnc3ccccc3c2[nH]1 587027629 YAJBOQFBVOSJSK-UHFFFAOYSA-N 346.415 4.727 0 1 EJAF O=C1c2ccccc2-c2cc(-c3c[nH]c4ccncc34)nc3cccc1c23 587105710 FOJIYXMCQVRHTD-UHFFFAOYSA-N 347.377 4.990 0 1 EJAF OCc1ccc(F)c(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)c1 587140107 GKTZJRZUCVSASM-UHFFFAOYSA-N 344.695 4.534 0 1 EJAF Fc1ccc2[nH]c(-c3nc4cc(F)c(F)c(F)c4[nH]3)c(Cl)c2c1 587173993 BGBSHLDBOOWLGE-UHFFFAOYSA-N 339.679 4.921 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCc3c1[nH]c1c(C)cccc31)O2 587395439 DBTASAZLTDSZOD-JOCHJYFZSA-N 346.430 4.564 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccccc1Cl)CC2=O 587462892 SFRXZPAJBKAQTM-IBGZPJMESA-N 330.811 4.879 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](CCCOc1ccccc1)CC2=O 587485358 VQTDZCLKYSUKRR-INIZCTEOSA-N 340.419 4.538 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(CCc1ccsc1)CC2=O 587493309 DQZUQKWTYBUCON-LJQANCHMSA-N 330.449 4.763 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H](C)CC2(C)C)N1 587818856 FVNBOGVNTPVCPV-RLFDGXBXSA-N 340.280 4.774 0 1 EJAF CC(=O)N1N=C(c2ccccc2C)O[C@H]1c1ccc(Cl)c(Cl)c1 653716306 XADGXWVMHPJHJA-KRWDZBQOSA-N 349.217 4.541 0 1 EJAF COc1ccc(C(=C\C=C\C(C)=C\CN)/C=C/c2cccnc2)cc1 1857581752 KFCRMXROMGRYNW-ZBTMZJOKSA-N 332.447 4.648 0 1 EJAF Cn1cc(CCOCc2ccc(Br)cc2)c2ccccc21 199264782 SJISBJRDJBCAST-UHFFFAOYSA-N 344.252 4.700 0 3 EJAF Cc1ccc(C2=NC[C@H](C)n3nc4cc(C(F)(F)F)ccc4c32)cc1 206060989 QZSNIBMUQDIXPJ-LBPRGKRZSA-N 343.352 4.776 0 3 EJAF CN(C)CCn1cc(-c2cncc(-c3ccsc3)c2)c2ccccc21 13538107 KHMGHCIGLDWGQP-UHFFFAOYSA-N 347.487 4.993 0 1 EJAF CCCC(=O)c1cnc2ccc(CO)cc2c1Nc1ccccc1C 13742209 DPFDJCOHMHNDNV-UHFFFAOYSA-N 334.419 4.762 0 1 EJAF CC(C)=CCC/C(C)=C/CNCCNC1[C@H]2CC3C[C@@H]1CC(F)(C3)C2 45254912 MUTVTJGHNILCPA-PZWJARPCSA-N 348.550 4.775 0 1 EJAF CCC[C@H](O)CCCCC[C@@H](CCCCCCC(=O)O)C(C)=O 59903547 OKWKBXPSRUGIIH-MSOLQXFVSA-N 328.493 4.728 0 1 EJAF COC(=O)C1=CN(Cc2ccccc2)C=C[C@H]1c1cccc(Cl)c1 95585390 DLHCUFCOFCHXTE-SFHVURJKSA-N 339.822 4.510 0 1 EJAF O=C1CC(=O)CC(c2cc(-c3ccccc3)cc(C(F)(F)F)c2)C1 102924081 PGJDLYXZBXXPPR-UHFFFAOYSA-N 332.321 4.778 0 1 EJAF CCCCC/C=C/CCCCCCCC(=O)C[C@H](O)COC(C)=O 115371815 JTKQJCKMDVTZDT-DUIUGDAFSA-N 340.504 4.737 0 1 EJAF in-vitro Cc1cnc(Cl)c2[nH]c(-c3cc4ccccc4c(Cl)n3)nc12 587085916 OAEXVTQBQKENLM-UHFFFAOYSA-N 329.190 4.788 0 1 EJAF Cc1c(-c2nc3ccc(F)c(F)c3[nH]2)cc(-c2ccc(F)cc2)n1C 587165973 JOLQDWUCBCCYHR-UHFFFAOYSA-N 341.336 4.961 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1[nH]c3ccc(Cl)cc3c1C)O2 587381084 ZVUAOMHUGJQFSK-QGZVFWFLSA-N 340.810 4.727 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(c1cccc4ccsc14)[C@@H](C2)C3=O 587454065 UQSYYCGNOPLXLK-MGPUTAFESA-N 336.412 4.573 0 1 EJAF CCCc1c(O)ccc2c1O[C@H]([C@@](C)(Cl)c1ccccc1)CC2=O 587458551 LDAFXCZSHWXZSO-ICSRJNTNSA-N 344.838 4.833 0 1 EJAF O=C1C[C@H](c2ccnc(C(F)F)c2)Oc2c1ccc1c2CCCC1 587503344 GKXYBUGOGHCRAH-QGZVFWFLSA-N 329.346 4.605 0 1 EJAF COc1cc2c(cc1OC)[C@H](C[C@H](C)c1ccc(C)o1)N(C)[C@H](C)C2 962642501 VWEGJVNAHUHCGS-IYOUNJFTSA-N 343.467 4.717 0 1 EJAF COc1ccc(-c2cnc(C=Cc3ccc(OC)c(OC)c3)o2)cc1 2356752828 VGJRJYYLGKAWDE-UHFFFAOYSA-N 337.375 4.538 0 1 EJAF Cc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1 36380622 APESWDSLPAGINA-UHFFFAOYSA-N 326.403 4.612 0 3 EJAF Cc1ccc2ccccc2c1[C@H](O)c1nc(-c2ccc(F)cc2)c[nH]1 61926495 DKSSXSKSHOXHPD-FQEVSTJZSA-N 332.378 4.759 0 3 EJAF COc1cc([C@@H](O)c2nc(-c3ccc(C)c(C)c3)cs2)ccc1F 61928047 HZYFMCWTIJYPMO-GOSISDBHSA-N 343.423 4.656 0 3 EJAF Cc1ccc(NC(=O)CCc2cc(C(C)(C)C)[nH]c(=S)n2)cc1C 408508 KEPSYAOVNKHRQY-UHFFFAOYSA-N 343.496 4.625 0 1 EJAF Oc1ccc(C[C@@H](c2ccc(O)cc2)C(F)(F)C(F)(F)F)cc1 13470350 GIUJCBHHSDJLCS-AWEZNQCLSA-N 332.268 4.622 0 1 EJAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C\Cl 13556109 FXTAPPARPABPIO-CKMNJZPFSA-N 332.871 4.732 0 1 EJAF COc1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2c1 13860300 XUHZKMVIYNKZCJ-UHFFFAOYSA-N 338.798 4.597 0 1 EJAF COc1cc2c(cc1C(C)C)[C@@H]1C[C@@H]3C(C)(C)CCC[C@]23C(=O)O1 14442318 LTXWQSYUEDMABQ-UEXGIBASSA-N 328.452 4.884 0 1 EJAF CC(=O)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3 39395230 WWCDIERWUIOBDL-MDNUFGMLSA-N 337.507 4.748 0 1 EJAF CN1CCC[C@@H]1c1ccc([C@@](O)(c2ccccc2)C2CCCCC2)o1 45260863 MVNBPMNELMRFMU-DENIHFKCSA-N 339.479 4.863 0 1 EJAF CCO[C@@H](c1cccc(OC)c1)[C@H](SC(C)(C)C)n1ccnc1 45366137 VIFJLLUOKNAJJY-IRXDYDNUSA-N 334.485 4.700 0 1 EJAF COc1ccc2c(c1)[C@@]13CC[C@@H](C)C[C@@H]1[C@@H](C2)N(CC1CCC1)CC3 169361973 SXJAZXXHMTXUEE-LSUGYDDCSA-N 339.523 4.800 0 1 EJAF Cc1ccc(F)cc1-c1ccc2cc(C(=O)NC3CCC3)ncc2c1 169700064 PWMDLECWQRELMA-UHFFFAOYSA-N 334.394 4.632 0 1 EJAF C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)C(c3c[nH]cn3)=CC[C@H]12 253648892 YFXHASVNZFBIDX-SMKPUJKUSA-N 338.495 4.727 0 1 EJAF CC(C)C[C@H](NC(=S)Nc1ccccc1)c1nc2ccccc2[nH]1 299823161 KKLYLWQSNCSSJC-KRWDZBQOSA-N 338.480 4.637 0 1 EJAF O=C(Nc1ccc(-c2cccnc2)cc1)Nc1ccc(F)c(F)c1 473135423 PFXALHYSFWFDLK-UHFFFAOYSA-N 325.318 4.671 0 1 EJAF COc1cc(Cl)ccc1-c1nc2cc(Cl)nc(Cl)c2[nH]1 587066218 KBMKJZXXLGKJQN-UHFFFAOYSA-N 328.586 4.594 0 1 EJAF Cc1cc(Br)cc2nc([C@](F)(Cl)C(F)(F)F)[nH]c12 587090561 RMVQNBNWRWPMSV-SECBINFHSA-N 345.521 4.557 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@@H](C(F)F)CC1)CC2=O 587467351 TXCZOHVKBKNUMB-BLVKFPJESA-N 338.394 4.894 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cnc([C@@H]3C[C@H]3C)s1)CC2=O 587493853 GYZAAMHHFHYMHT-ZXIHIIQKSA-N 343.448 4.631 0 1 EJAF O=C1C[C@]2(CCc3cc(F)cc(F)c32)Oc2c1ccc1c2CCCC1 587507699 NWQUAZAMYHQHIP-NRFANRHFSA-N 340.369 4.651 0 1 EJAF Cc1c(-c2cccc(F)c2)[nH]c2c1c(Br)cc1n[nH]cc12 587622335 KSXNZMQZQJVVNH-UHFFFAOYSA-N 344.187 4.921 0 1 EJAF CC(C)(C)OC(=O)Nc1c(C2CCOCC2)[nH]c2cccc(F)c12 587635725 PZWOIJGIWSTFFI-UHFFFAOYSA-N 334.391 4.548 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC2CCC2)N1 587814282 GMIPPAAYJJCVCT-QFYYESIMSA-N 326.253 4.528 0 1 EJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2cc(Cl)c(F)cc2[nH]1 587930789 PRTQAGNSZDZUPI-VOJFVSQTSA-N 330.790 4.809 0 1 EJAF Cc1ccc2c(ccc3nc(COC45CC6CC(CC(C6)C4)C5)[nH]c32)n1 587951158 SJXHWPARYNTGNA-UHFFFAOYSA-N 347.462 4.905 0 1 EJAF COC(=O)c1cccc2nc(/C=C\c3cccc4ccccc34)[nH]c12 587968671 NQFHLFYMLDFQJT-SEYXRHQNSA-N 328.371 4.673 0 1 EJAF COc1ccc(/C=C/CN(C)Cc2coc3ccccc23)c(F)c1 1772626105 AMBCIVUCGXRHLF-AATRIKPKSA-N 325.383 4.726 0 1 EJAF CC(C)=CCc1c(O)c(C)c(O)c2c1O[C@@H](c1ccccc1)CC2=O 13335316 CVIONCVYSLKMFU-QGZVFWFLSA-N 338.403 4.621 0 1 EJAF biogenic O=P(O)(O)C(F)(F)c1cccc(/C=C\C=C\c2ccccc2)c1 13649133 BYHDFRWHXFPCJZ-FTBRZUGYSA-N 336.274 4.640 0 1 EJAF COc1ccc2c(Nc3ccc(C(C)=O)cc3)c3ccoc3nc2c1 29044322 WDUROPLTLATKGN-UHFFFAOYSA-N 332.359 4.936 0 1 EJAF c1ccc(-c2n[nH]cc2-c2ccnc(-c3cnc4ccccc4c3)c2)nc1 72118102 RFKCWKYIWBNJBR-UHFFFAOYSA-N 349.397 4.749 0 1 EJAF COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)c(C)c2)c1 73297198 ZCXXFPLQFFRMPN-MRXNPFEDSA-N 346.430 4.557 0 1 EJAF Cc1ccc2cc([C@H]3CC(c4ccsc4)=NN3)c(Cl)nc2c1 103213683 MOVVJDYKMPQOCF-MRXNPFEDSA-N 327.840 4.697 0 1 EJAF Oc1nc2c(n1-c1ccccc1)C=Nc1cc3ccccc3cc1N2 104092606 KNQHQGHOIZNYGB-UHFFFAOYSA-N 326.359 4.539 0 1 EJAF CC1=CC[C@H](C(C)C)[C@@](C)(CCC(=O)O)[C@@H]1CC[C@H](C)CC(=O)O 238735370 QKZYNFSEZUMMQT-CNVJLJKISA-N 338.488 4.987 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CCC[C@@H]3C1CC1 586989561 BLFXRCPBCXITJZ-CYBMUJFWSA-N 341.410 4.982 0 1 EJAF Cc1oc(-c2ccsc2)nc1Cc1nc2ccc3ncccc3c2[nH]1 587027069 OMUWTRDCTMUAGZ-UHFFFAOYSA-N 346.415 4.727 0 1 EJAF Cc1cc(Cl)ccc1OCCCc1nc2ccnc(Cl)c2[nH]1 587067156 WBGNXRFGRRILJD-UHFFFAOYSA-N 336.222 4.585 0 1 EJAF Clc1ccc(CN2CCC[C@H]2c2nc3ccc(Cl)nc3[nH]2)cc1 587073598 KCXSGPCFWBQOLP-AWEZNQCLSA-N 347.249 4.602 0 1 EJAF Cc1cc(C)c2[nH]c(-c3ccc4nc(C(F)(F)F)[nH]c4c3)nc2c1 587120649 RJRIIRLWYVCJNJ-UHFFFAOYSA-N 330.313 4.742 0 1 EJAF Cc1ccc(Br)c2c1-c1nc3cccc4c3c(c1C2)CC4 587208437 RSVIRCYEVLFUKX-UHFFFAOYSA-N 336.232 4.976 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1ccccc1-c1ccccc1)[C@@H](C2)C3=O 587443821 BVUWOBMALIBUKD-WMZHIEFXSA-N 342.394 4.851 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(c1cccc(CC(C)C)c1)[C@@H](C2)C3=O 587445280 JFKMNIWNVPOUJT-PGRDOPGGSA-N 336.431 4.557 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccn(C(C)(C)C)c1)CC2=O 587471493 RUNOWSASNCSELB-SFHVURJKSA-N 327.424 4.608 0 1 EJAF C[C@H](CCCCC(=O)O)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587530356 SYHKXACXMSBJKP-SZNDQCEHSA-N 344.451 4.570 0 1 EJAF COc1ccc(C[C@@H](C)c2nc3ccc(Cl)cc3[nH]2)cc1OC 587927333 SMEUSFFKLWYIRK-LLVKDONJSA-N 330.815 4.580 0 1 EJAF Clc1ncc2nc(/C=C/c3ccccc3Oc3ccccc3)nc-2[nH]1 587949608 IQIOLHJOPLQSIG-ZHACJKMWSA-N 348.793 4.921 0 1 EJAF Cc1c(F)ccc2c1[C@@H](c1ccc(C(F)(F)F)c(F)c1F)NCC2 962142008 CVHJVHWFRDTEFZ-MRXNPFEDSA-N 345.286 4.666 0 1 EJAF Cc1cccc([C@@]2(CCc3ccccc3)NCCc3c(C)ccnc32)c1 963075530 SJVRTVQOZVSYOJ-XMMPIXPASA-N 342.486 4.721 0 1 EJAF Cc1noc(C)c1-c1ccc2c(c1)[C@@H](c1ccccc1)N1CCCO[C@H]21 1772651174 WGJUGSPSRXWJKZ-FGZHOGPDSA-N 346.430 4.782 0 1 EJAF O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccc(Cl)cc1 184598 NGMYCPIBOIIRDR-UHFFFAOYSA-N 344.585 4.810 0 3 EJAF COc1ccc([C@H](O)c2nc(-c3cc4ccccc4o3)cs2)cc1 61926524 WXDZWIOBGFZKIX-SFHVURJKSA-N 337.400 4.647 0 3 EJAF CCCCSc1ccccc1[C@@H]1N=C(SC)N=C2COC(O)=C21 13740167 AQPSJZHJFAQTGQ-HNNXBMFYSA-N 348.493 4.593 0 1 EJAF CCN(CC)c1ccc(Nc2nccc(-c3cc(C)oc3C)n2)cc1 26655470 KWMQHGFIUGESRN-UHFFFAOYSA-N 336.439 4.943 0 1 EJAF COc1cc(-c2cscc2-c2cccnc2)cc(OC)c1OC 72107394 KMQSNOXHBKKNEB-UHFFFAOYSA-N 327.405 4.503 0 1 EJAF F[C@H]1C[C@](c2ccc(Cl)cc2)(c2nnc(C3CC3)n2C2CC2)C1 101446911 OGYZYOKAXYFLIU-UJKQEGAGSA-N 331.822 4.562 0 1 EJAF CCOC(=O)c1cccc(-c2cccc(C/C=C/[C@@H](C)[C@H](C)O)c2)c1 103191061 QSANHAMAMZJGKE-VBXGELDYSA-N 338.447 4.646 0 1 EJAF CCC(=O)[C@@H]1[C@H](c2ccc3cc(CC)ccc3c2)C[C@H]2CC[C@H]1N2C 136879416 QOVJLYZOGHRTLX-ADYITMSISA-N 335.491 4.948 0 1 EJAF C[C@@H](NCc1cc2ccccc2[nH]1)c1cccc(Br)c1 200331356 AUQRZJZYAHXGGL-GFCCVEGCSA-N 329.241 4.781 0 1 EJAF O=[N+]([O-])C[C@@H](c1ccccn1)c1c(-c2ccccc2)[nH]c2ccccc12 207860498 YRJLBKDTUWTHTB-KRWDZBQOSA-N 343.386 4.639 0 1 EJAF CC(C)CCN1CC[C@@]2(c3ccccc3)c3cc(O)ccc3C[C@H]1[C@H]2C 221663679 TUIKQDRHCAKPFH-PUZWTLIVSA-N 349.518 4.991 0 1 EJAF Oc1cccc(-c2cc(-c3ccccn3)cc(-c3ccccc3O)n2)c1 473135889 VDWVVZCPHIUQCH-UHFFFAOYSA-N 340.382 4.889 0 1 EJAF Cc1nc(COc2cccc(-c3nc4cccc(C)c4[nH]3)c2)cs1 587020499 UDVNOGFRGKBYCR-UHFFFAOYSA-N 335.432 4.882 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccccc1)(c1ccccc1)O2 587404235 VLTFUQKNHRXPBC-QHCPKHFHSA-N 343.426 4.681 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1nccc3ccccc13)CC2=O 587491980 VLBYRFXRTAXLMW-IBGZPJMESA-N 333.387 4.599 0 1 EJAF CC[C@]1(Cc2cccs2)CC(=O)c2ccc3c(c2O1)CCCC3 587532795 SRBIHSVTYBEHAV-FQEVSTJZSA-N 326.461 4.984 0 1 EJAF CCCC[C@@]1(C(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602769 YRMVOAZJTJFMTR-RXVVDRJESA-N 340.419 4.939 0 1 EJAF Cc1[nH]c2cc(Cl)c(F)cc2c1[C@H](C)NC(=O)OC(C)(C)C 587631823 WBTUXADNJDYAFR-VIFPVBQESA-N 326.799 4.855 0 1 EJAF CCC[C@]1(C2CC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587816386 XKXZVQXKIJVARC-QLJPJBMISA-N 326.253 4.528 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC(C)(C)C2)N1 587818725 FLILWOIQUJFGSW-HWPZZCPQSA-N 326.253 4.528 0 1 EJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cc(OC)cc(OC)c2[nH]1 587952610 UPTUITFDBHETRQ-IOASZLSFSA-N 332.444 4.627 0 1 EJAF COC(=O)C1=CCCC(C)=C[C@@H]2OC(=O)C(C)=C2CCC(C)=CCC1 2356479442 PZKDCLXDYUUGHO-IBGZPJMESA-N 344.451 4.575 0 1 EJAF COC(=O)c1ccc2c(c1)[C@H]([C@H](C)CCC[C@H](C)CO)CC[C@@H]2C 2356679897 LOSQNWNSHBPPKE-DFGXFYAUSA-N 332.484 4.889 0 1 EJAF Cc1cc(C)cc([C@H](O)c2ncc(-c3ccc(C(F)(F)F)cc3)[nH]2)c1 61906450 NSBGLNBSPAHELA-KRWDZBQOSA-N 346.352 4.794 0 3 EJAF Fc1ccc(CSc2nncn3c2cc2occc23)c(Cl)c1 6893990 HZGNQLVUMBAAAF-UHFFFAOYSA-N 333.775 4.560 0 1 EJAF C[C@H](Nc1ccnc2nc(N3CCCC3)c(F)cc12)c1ccccc1 26995864 ZZUYFGJTDRZRFQ-AWEZNQCLSA-N 336.414 4.542 0 1 EJAF C=CC(=O)Nc1ccc2ncnc(Nc3ccc(C(C)C)cc3)c2c1 34490525 BYQMDIJRGOGGRS-UHFFFAOYSA-N 332.407 4.621 0 1 EJAF COc1ccc(-c2c(OC)cc(OC)c3c2CC(C)(C)N=C3C)cc1 40980567 FEYZJWZBCXVECM-UHFFFAOYSA-N 339.435 4.523 0 1 EJAF COc1cc2c(cc1NC(C)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12 49124575 CVTDFTMSSWIUMC-HPNQWNLUSA-N 327.468 4.900 0 1 EJAF O[C@@H]1Cc2cc(Cl)ccc2N[C@H](c2c(F)cccc2Cl)C1 53297037 KPGGGKMMWWPSPU-ABAIWWIYSA-N 326.198 4.593 0 1 EJAF Cn1cc([C@@H](Nc2ccccn2)c2ccccc2F)c2ccccc21 95559087 UHGQBBPWGMMAHB-NRFANRHFSA-N 331.394 4.914 0 1 EJAF CC(C)c1noc([C@H]2[C@@H](c3ccc(Cl)cc3)C[C@H]3CC[C@H]2N3C)n1 102235964 ZHQNCBQDCXZZPA-VQHPVUNQSA-N 345.874 4.580 0 1 EJAF C[C@H]1CC[C@@H](NC(=O)c2cc3c(Cl)cc(Cl)cc3[nH]2)CC1 103285470 ZMEXZWHYAFXSLS-HOMQSWHASA-N 325.239 4.783 0 1 EJAF COc1ccc(-c2nc3cc(N)ccc3nc2-c2ccccc2)cc1 223516867 XBKAYTMEDNZSAH-UHFFFAOYSA-N 327.387 4.555 0 1 EJAF Cc1cc2c3ccccc3n3c2c2c1O[C@@]1(C)C[C@H]2[C@@H](C[C@H]1O)C3(C)C 256600540 SIYXICWJEWHFMI-JAOIYPECSA-N 347.458 4.857 0 1 EJAF endogenous,in-man O=S(=O)(c1ccccc1)c1cc2ccccc2cc1-c1cccnc1 299840292 UWHURXPFDTZGHJ-UHFFFAOYSA-N 345.423 4.735 0 1 EJAF Cc1c(F)ccc2nc(-c3cc4ccc(Br)cn4c3)[nH]c12 587006136 IHYSFSYZGDAJAJ-UHFFFAOYSA-N 344.187 4.693 0 1 EJAF CCc1ccc2nc(-c3nc(Br)sc3C3CC3)[nH]c2c1 587013240 PVIYTCUWTSINGF-UHFFFAOYSA-N 348.269 4.889 0 1 EJAF Clc1ccc(NNC2=CCc3c(nc4cccc5c4c3CC5)C2)cc1 587209329 NRDLRBKAOGHEPB-UHFFFAOYSA-N 347.849 4.586 0 1 EJAF CC(C)(C)CC(=O)Nc1cccc(-c2nc3ccc(Cl)nc3[nH]2)c1 587242254 QFWYDTYQCXWTGT-UHFFFAOYSA-N 342.830 4.653 0 1 EJAF C[C@@H]1CCCC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587355980 XLCOPKDQMRQKNQ-DYHNYNMBSA-N 340.394 4.839 0 1 EJAF Cc1cnc(Cl)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587499119 LFRWEWNBYMWCIE-QGZVFWFLSA-N 327.811 4.629 0 1 EJAF Cc1ccccc1C(C)(C)c1nc2cc(Br)c(C)nc2[nH]1 587956171 YPUDHCLJJVNPMR-UHFFFAOYSA-N 344.256 4.663 0 1 EJAF COc1ccc(F)cc1[C@H]1C[C@@H]1CNCc1cccc2ccsc12 1772621840 HUYXHPIKFKAZHR-WBVHZDCISA-N 341.451 4.942 0 1 EJAF [O]C(=C1C=CN(CC(=O)c2ccc(Cl)cc2)C=C1)c1ccccc1 2356856409 CLTIUSLPYGENMY-UHFFFAOYSA-N 336.798 4.708 0 1 EJAF O[C@](c1ccccc1)(c1nc(-c2ccccc2)cs1)C(F)(F)F 61908331 VHHBRVTYFVYHSY-MRXNPFEDSA-N 335.350 4.608 0 3 EJAF CCCCNc1c(-c2cc3ccccc3o2)nc2nc(C)cc(C)n12 95567731 TWQOILMZIGRJAV-UHFFFAOYSA-N 334.423 4.971 0 3 EJAF CC(=O)Nc1cc(Cl)nc(SCc2ccc3ccccc3c2)n1 5856562 PTPPSIVNYPXJDH-UHFFFAOYSA-N 343.839 4.534 0 1 EJAF CC(C)(C)c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 28711063 FSKKZSCXFQFEOO-HXMMLABLSA-N 328.496 4.907 0 1 EJAF COc1cc(OC)c2ccn(CCCCCCCCC(C)=O)c2c1 40953351 DFWIIQVSUVUBOY-UHFFFAOYSA-N 331.456 4.978 0 1 EJAF Cc1ccc(Nc2ccnc(Nc3ccc(F)c(Cl)c3)n2)cc1O 45302935 FSXDTVAIJSQAKW-UHFFFAOYSA-N 344.777 4.770 0 1 EJAF Cc1ccccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1 66251739 LLKXPFRQTPXSFH-IDCRMVTHSA-N 349.474 4.613 0 1 EJAF Fc1ccc(-c2nc3c(NCc4ccccc4)nccc3[nH]2)cc1F 74386300 UOAPTFQVNULYNY-UHFFFAOYSA-N 336.345 4.515 0 1 EJAF Cc1c([C@@H]2CC2(C)C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586992237 UKJNGYINVPWDAV-AWEZNQCLSA-N 329.399 4.974 0 1 EJAF Cc1cc2nc(-c3ccc(O)cc3Cl)[nH]c2cc1Br 587058038 ZPKNXEFLAJBNMF-UHFFFAOYSA-N 337.604 4.660 0 1 EJAF Fc1cccc(C2(F)CC(c3nc4c(F)cnc(Cl)c4[nH]3)C2)c1 587131686 ROPRYVKJFJUTMP-UHFFFAOYSA-N 337.732 4.632 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3F)c(S(C)(=O)=O)c2c1 587641536 KEDFVKPQMXFUTE-GFCCVEGCSA-N 345.439 4.891 0 1 EJAF CC[C@H](C)c1nc2ccc(-c3nnc(-c4ccc(OC)cc4)o3)cc2[nH]1 587957069 ZNGQJTUZCNYBRP-LBPRGKRZSA-N 348.406 4.802 0 1 EJAF CC(C)(Cc1nc(-c2ccccc2)cs1)NC(=O)c1ccccc1 1772584482 PTQVXBBYUIWDTC-UHFFFAOYSA-N 336.460 4.561 0 1 EJAF C[C@H](CO)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857749997 IVAOADXYWQWGGB-ZQBDSGMFSA-N 332.528 4.555 0 1 EJAF CC(=CC(=O)O)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C(=O)O)=CCC[C@@H]21 2356585884 FMWSHZRIJXQMOO-FCNFAXOHSA-N 334.456 4.661 0 1 EJAF CCCN1[C@H]2CCC[C@@H]1CC(NC(=O)Nc1ccc(C(C)C)cc1)C2 4887286 NMJDXSNLCMCFEH-IHWFROFDSA-N 343.515 4.727 0 1 EJAF Cc1cc(C)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1 13808859 QQJMEMQSYAOKGB-UHFFFAOYSA-N 340.430 4.976 0 1 EJAF Clc1ccc2c(NC[C@@H]3CCCN4CCCC[C@@H]34)ccnc2c1 17140424 WIDHQBLDUCVKSN-LIRRHRJNSA-N 329.875 4.565 0 1 EJAF CC(C)c1ccc(C(C)C)c(NC(=O)c2ccc(C(=O)O)cc2)c1 26289528 CCTHVOVWYDYBMI-UHFFFAOYSA-N 325.408 4.884 0 1 EJAF CCOC(=O)c1ccc(N(CC)CCCc2ccc(Cl)cc2)cc1 29205360 MAFICMGDCMMKTC-UHFFFAOYSA-N 345.870 4.976 0 1 EJAF Cc1c(-c2ccc(Cc3ccc(F)cc3)cc2)[nH]c2ncccc2c1=O 84757411 KSRCFPARZYRSQG-UHFFFAOYSA-N 344.389 4.628 0 1 EJAF Clc1ccccc1Oc1cncc(C2=C[C@H]3CNC[C@@H](C2)C3)c1 95575001 DMDHFLXQSOBORU-UONOGXRCSA-N 326.827 4.540 0 1 EJAF COc1cc(OC)c2c(N3CCCCC3)cc(-c3ccccc3)nc2c1 98085124 FEDOBZBQUWXHKG-UHFFFAOYSA-N 348.446 4.909 0 1 EJAF CC(C)[C@H](O)[C@@H]1CC[C@]2(C)CC[C@H]3Cc4ccccc4O[C@]3(C)[C@@H]12 238739629 DVQKSIMSTILIJZ-BJYRRAHNSA-N 328.496 4.840 0 1 EJAF CN[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@H]32)C1 255256954 OWRKWFAIPXJPJE-UNHJQWNMSA-N 329.528 4.742 0 1 EJAF CCSC[C@H](C(=O)c1ccc(Cl)cc1)n1cnc2ccccc21 473108570 NPIDLCLCPCJDAM-QGZVFWFLSA-N 344.867 4.867 0 1 EJAF CCCCC1CCC(c2nc3cnc(C(F)(F)F)[nH]c-3n2)CC1 586886369 BOVVJYKJBXWMTJ-UHFFFAOYSA-N 326.366 4.787 0 1 EJAF CC(=O)c1ccc2nc(Cc3sc(-c4ccccc4)nc3C)[nH]c2c1 587012343 QSBRZZYOZTVXEF-UHFFFAOYSA-N 347.443 4.788 0 1 EJAF CCO[C@@H](C)c1nc(C)c(-c2nc3ccc(C(C)(C)C)nc3[nH]2)s1 587015137 YELZWZYFGGICCD-NSHDSACASA-N 344.484 4.785 0 1 EJAF N[C@H](c1ccsc1)c1nc2ccc(Sc3ccccc3)cc2[nH]1 587026624 LRTYSTLMLGKKLB-QGZVFWFLSA-N 337.473 4.824 0 1 EJAF N[C@@H](N=O)c1ccc2nc(-c3cccc(-c4ccccc4F)c3)[nH]c2c1 587153195 NIVLWOKHVMIQKR-IBGZPJMESA-N 346.365 4.760 0 1 EJAF O=C1C[C@H](c2c[nH]c3ccc(F)cc23)Oc2c1ccc1c2CCCC1 587503100 CLXCNBITZCIFNY-HXUWFJFHSA-N 335.378 4.892 0 1 EJAF CC(C)c1nc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)co1 587515464 OCQVERZYIMVPBV-HXUWFJFHSA-N 325.408 4.557 0 1 EJAF O=C1C[C@H](c2ccc(Cc3ccc[nH]3)[nH]2)Oc2c1ccc1c2CCCC1 587528348 XROAXZMMYVWRKR-OAQYLSRUSA-N 346.430 4.519 0 1 EJAF Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)Nc1cccnc1Cl 587628259 JYUOZEYTLRRYLW-UHFFFAOYSA-N 338.169 4.570 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCC(F)(F)CC2)N1 587723893 ZATBAMSQFCNSGR-SECBINFHSA-N 348.206 4.527 0 1 EJAF Clc1c[nH]c2nc(/C=C\c3ccccc3Oc3ccccc3)nc-2n1 587949210 BNTGHRRJWNWYMB-KHPPLWFESA-N 348.793 4.921 0 1 EJAF Cc1c(F)ccc2c1[C@@](c1ccsc1)(c1cccc(F)c1)NCC2 962145450 MBMLKTRQRNSPRO-FQEVSTJZSA-N 341.426 4.772 0 1 EJAF CC[C@H](N[C@@H](CC(C)C)C1(c2ccc(Cl)cc2)CCC1)C(=O)O 1772597172 PZYZSKRNJCHZSM-IRXDYDNUSA-N 337.891 4.629 0 1 EJAF Cc1ccc(-c2c[nH]c([C@@H](O)c3ccc(Cl)c(Cl)c3)n2)cc1 61927549 LHWNRTVAEXNXRC-INIZCTEOSA-N 333.218 4.774 0 3 EJAF CCCCSc1ccccc1[C@H]1N=C(SC)N=C2COC(O)=C21 3806662 AQPSJZHJFAQTGQ-OAHLLOKOSA-N 348.493 4.593 0 1 EJAF CCC(=O)Oc1c2c(c(COC(C)=O)c3c(C)coc13)[C@H](C)CC=C2 13300533 TWRCHAARKXPHHF-LLVKDONJSA-N 342.391 4.640 0 1 EJAF biogenic CC(C)c1ccc2c(c1)CC[C@@](Cc1ccc(Cl)cc1)(C(=O)O)O2 13604943 PBYAZRIAJAWOAQ-HXUWFJFHSA-N 344.838 4.855 0 1 EJAF c1ccc2cc(C3(Cn4ccnc4)SCCCS3)ccc2c1 27767829 UEJCDOOXPGGYKG-UHFFFAOYSA-N 326.490 4.759 0 1 EJAF CC(C)(C)c1ccc(CNCc2coc(-c3ccc(O)cc3)n2)cc1 72185364 ANDNHPBWDNNQSH-UHFFFAOYSA-N 336.435 4.635 0 1 EJAF COc1ccccc1CCNc1cc(-c2ccc(C(C)C)cc2)ncn1 82160447 HMYKOJGHIMNYPU-UHFFFAOYSA-N 347.462 4.930 0 1 EJAF COc1cc([C@H](C)c2ccc3c(c2)c(C)cn3C)cc(OC)c1OC 95583210 GYRWFUNELJDNSB-CQSZACIVSA-N 339.435 4.664 0 1 EJAF COc1ccccc1NCn1nc(-c2ccc(Cl)cc2)oc1=S 103230773 CHYKSKORIBNFRX-UHFFFAOYSA-N 347.827 4.604 0 1 EJAF O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1CSc1ccccc1 169344358 YCXQNGMXTLSCRF-MPZCFFCBSA-N 346.492 4.774 0 1 EJAF CC(C)Nc1ccccc1-c1cc(F)c(OCCCC(=O)O)c(F)c1 215822615 MJIHTXRLLGJVAM-UHFFFAOYSA-N 349.377 4.696 0 1 EJAF C[C@@H]1Cc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)[C@@H](C)C1 586990228 ADJCYLACRTYSFV-RYUDHWBXSA-N 329.399 4.838 0 1 EJAF Cc1c([C@H]2CC2(C)C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586992240 UKJNGYINVPWDAV-CQSZACIVSA-N 329.399 4.974 0 1 EJAF Fc1ccc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc2c1F 587032381 IVQFOQXKXJPNOW-UHFFFAOYSA-N 341.386 4.849 0 1 EJAF Cc1ccc(C)c2[nH]c(-c3n[nH]c4cc(OC(F)(F)F)ccc34)nc12 587127157 MWCXDNRXVRGWJY-UHFFFAOYSA-N 346.312 4.622 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](C[C@H](C)CCCC(C)(C)O)CC2=O 587488452 JFELFHAYHGVBLO-CABCVRRESA-N 348.483 4.646 0 1 EJAF O=C1C[C@H](c2cc(F)cc(F)c2F)Oc2c1ccc1c2CCCC1 587506016 NMBBSUJZPKACDR-QGZVFWFLSA-N 332.321 4.689 0 1 EJAF O=C1C[C@@H](c2c(F)ccc(F)c2F)Oc2c1ccc1c2CCCC1 587506825 PQZNORBCGMGAFH-INIZCTEOSA-N 332.321 4.689 0 1 EJAF CCc1c(-c2cc3c(cc2N)OCCO3)[nH]c2ccc(F)c(Cl)c12 587631414 LNAOSABBORZVGL-UHFFFAOYSA-N 346.789 4.543 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC2(C)CC2)N1 587809677 AUQDIKOJJZXPMW-MGPLVRAMSA-N 326.253 4.528 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(C)(C)C)N1 587812123 IHLLFLAFWQQREU-MGPLVRAMSA-N 328.269 4.774 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC2CCC2)N1 587813433 CSIHYUJYGWAZRJ-QLJPJBMISA-N 326.253 4.528 0 1 EJAF CC1CCC2(CC1)N[C@H](C)Cc1cc(Br)c(F)cc12 587817598 MPLWLWUJSCSNMG-NOEPWBJOSA-N 326.253 4.528 0 1 EJAF COc1ccc2c(-n3nc4cc3Oc3ccc(F)cc3-4)cc(C)nc2c1 587875438 OLGZXFOWDCDVQV-UHFFFAOYSA-N 347.349 4.649 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2cc(Cl)cc(F)c2[nH]1 587932692 YJZKURQWJXWLJN-KZULUSFZSA-N 330.790 4.809 0 1 EJAF Clc1ccc2nc(Cc3ccccc3Oc3ccccc3)[nH]c2n1 587949502 VDYDNJFAFYQWGA-UHFFFAOYSA-N 335.794 4.994 0 1 EJAF CC1(C)C[C@]2(c3ccsc3CCN2Cc2ccco2)C(C)(C)O1 962713133 PHRQJSGPYRFLNU-IBGZPJMESA-N 331.481 4.572 0 1 EJAF COc1ccc(OC)c(-c2cc3cc(SC)cc(OC)c3o2)c1 1772587185 XYDWDYJCLLTORY-UHFFFAOYSA-N 330.405 4.848 0 1 EJAF O=C(NCCc1ccccn1)n1c(-c2cccs2)cc2ccccc21 1772640738 WDNYTEIRGJADIJ-UHFFFAOYSA-N 347.443 4.565 0 1 EJAF Cc1cc2c(c(C(C)C)c1O)CC[C@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 2356341729 VMWHHCFBLVWPGP-ZLGUVYLKSA-N 330.468 4.919 0 1 EJAF CC[C@H](C)CCN1C(Nc2ccccc2)=NC[C@@H]1Cc1ccccc1 15924736 FXCZSODGQDRYBD-RXVVDRJESA-N 335.495 4.818 0 3 EJAF CCN1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O 26153608 SNJAJGBRRRRMGT-RVDMUPIBSA-N 329.484 4.623 0 1 EJAF CCc1c(C)[nH]c(=O)c(C(F)(F)F)c1Oc1cc(C)cc(C)c1 28818686 NBIUUJPIWYKGFP-UHFFFAOYSA-N 325.330 4.674 0 1 EJAF CC(C)Oc1ccccc1OCCNCc1cccc(C2CC2)c1 35259230 HAZWYJQEUAUPHQ-UHFFFAOYSA-N 325.452 4.520 0 1 EJAF OCCCCC[C@H](O)c1ccc(-c2ccc(Br)cc2)cc1 64373392 LMAQQWFTJVNXJD-SFHVURJKSA-N 349.268 4.702 0 1 EJAF CC(C)(C)c1ccc(SC[C@@H](c2c[nH]cn2)C2CCNCC2)cc1 64553533 VGVKTKUHIJKMHS-GOSISDBHSA-N 343.540 4.583 0 1 EJAF C[C@@H](CO)[C@@H]1CC[C@@H]2[C@H]3C[C@H](O)[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 299885072 UXLFZVDBEVSJPT-GUVLENKQSA-N 334.544 4.635 0 1 EJAF COC(=O)c1c(N)cc(-c2ccc(F)cc2)cc1-c1ccc(F)cc1 473243764 AGWMPUSCBOGQIG-UHFFFAOYSA-N 339.341 4.668 0 1 EJAF COc1cccc2nc([C@H](C)CC(=O)c3ccc(Cl)cc3)[nH]c12 587070050 PBZSVICDHYNGRZ-LLVKDONJSA-N 328.799 4.601 0 1 EJAF CC(C)(C)c1ccc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c2n1 587081247 YHVQRYGKSLEPMW-UHFFFAOYSA-N 338.842 4.912 0 1 EJAF CC(=O)[C@H]1CCCc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587100471 KZEWMUFMDLNHRA-CQSZACIVSA-N 341.410 4.764 0 1 EJAF C[C@H]1CCCN(Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)C1 587105284 WQVBAGZUVITVGN-HNNXBMFYSA-N 342.442 4.678 0 1 EJAF CN(C)[C@H](c1ccc(F)cc1)c1nc2cc(Cl)cc(Cl)c2[nH]1 587162312 ARRGAYQYMSARNI-OAHLLOKOSA-N 338.213 4.660 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1coc(-c3ccccc3)n1)CC2=O 587492012 VSMLINIZVIPVGS-IBGZPJMESA-N 349.386 4.706 0 1 EJAF COc1ccc([C@@H](C)[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587527511 VZVGFLXPOOXLKW-SPLOXXLWSA-N 336.431 4.712 0 1 EJAF COC(=O)c1c(-c2cccc(C(F)(F)F)c2)[nH]c2cc(F)ccc12 587633469 CYEUKQSYKCYIMS-UHFFFAOYSA-N 337.272 4.779 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](CCc2ccccc2)N1 587817890 FEXCCKVKLNLMHB-WBMJQRKESA-N 348.259 4.796 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2CCCC[C@H]2C)N1 587823983 SUMXFUMWCXUSBU-BIMLSOSBSA-N 340.280 4.990 0 1 EJAF COc1cccc(C2(c3nc4cc(F)cc(F)c4[nH]3)CCCC2)c1 587932026 ULONVVUHJWSJBX-UHFFFAOYSA-N 328.362 4.710 0 1 EJAF CO[C@@H](C)COC1CCC(c2nc3cc(C)c(Cl)cc3[nH]2)CC1 587952525 SSTFITXQAZGBMQ-HSBZDZAISA-N 336.863 4.602 0 1 EJAF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2CCc1ccc(Cl)cc1 963586937 WXULQUDEZSJDHE-GUYCJALGSA-N 345.870 4.565 0 1 EJAF COc1ccc(-c2cc3cc(Br)cc(OC)c3o2)cc1O 1772629270 UGNXSTRTQSESKQ-UHFFFAOYSA-N 349.180 4.585 0 1 EJAF Cc1ccccc1COc1cccn2c(-c3ccncc3)c(C)nc12 1857760392 ZEZSYOUSBABXTH-UHFFFAOYSA-N 329.403 4.592 0 1 EJAF CCCN(Cc1ccc(F)cc1)[C@@H]1CCc2c(cccc2OC)C1 26283574 NBGVZXIBORQZMS-LJQANCHMSA-N 327.443 4.604 0 1 EJAF CC(C)(C)c1cc(Sc2nnc(N)s2)cc(C(C)(C)C)c1O 26718342 CVZPLCAHZJBGPJ-UHFFFAOYSA-N 337.514 4.572 0 1 EJAF Cc1c(OCC(C)C)ccnc1CNc1nc2ccccc2s1 27436460 AYCDADGAXDUBRV-UHFFFAOYSA-N 327.453 4.647 0 1 EJAF CC(C)n1c(-c2ccc(Cl)cc2)nc(=O)c2cc(Cl)ccc21 27646128 LEDOGJDSMSMEDG-UHFFFAOYSA-N 333.218 4.951 0 1 EJAF CC[C@@H](C)c1cc(O)c(C)c2c1Oc1cc(O)cc(C)c1C(=O)O2 32286398 IALPVGUGWDYIDE-SECBINFHSA-N 328.364 4.553 0 1 EJAF biogenic COc1ccccc1C[C@@H](CC(=O)Cc1ccc2ccccc2c1)OC 40916371 JQTYCTNOGMFLHT-QFIPXVFZSA-N 348.442 4.608 0 1 EJAF Brc1ccc2[nH]c3c(c2c1)CCC[C@@H]3Nc1ccccn1 43021431 AXSGAGOQUCLGNJ-HNNXBMFYSA-N 342.240 4.815 0 1 EJAF CCc1ccc(-c2nc(-c3nc4ccnc(Cl)c4[nH]3)cs2)cc1 587015605 SCIZVIKADHVLGD-UHFFFAOYSA-N 340.839 4.964 0 1 EJAF Cc1ccnc2[nH]c(-c3sc(-c4ccccc4)nc3C(F)F)nc12 587128920 TYFDZQITXMEQHX-UHFFFAOYSA-N 342.374 4.994 0 1 EJAF C[C@H](Oc1ccc2ccc(=O)oc2c1)c1cc2c3c(cccc3n1)CC2 587216734 KYCUZMZLRDIAFX-ZDUSSCGKSA-N 343.382 4.580 0 1 EJAF CCCC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352443 JGZPCABVWYNKRR-UYAOXDASSA-N 328.383 4.839 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C)c(C)cc1OC(F)F)O2 587381607 HBZVZPIUGKBCAP-KRWDZBQOSA-N 347.361 4.502 0 1 EJAF CCOc1ccc(C(C)C)cc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587401279 VRCSMMXBDYJMPK-FQEVSTJZSA-N 339.435 4.806 0 1 EJAF COc1cc2c3c(c1)O[C@]1(CCCC[C@@H]1C1CCCCC1)[C@@H](C2)C3=O 587447783 VGKZBPOFLYKLRF-FGSXEWAUSA-N 340.463 4.952 0 1 EJAF Fc1c(Cl)cc2nc(COC/C=C/c3ccccc3)[nH]c2c1F 587781099 PESJEIWBRPEOPS-QPJJXVBHSA-N 334.753 4.725 0 1 EJAF FC(F)(F)c1cc(Br)cc2nc(C=C3CCC3)[nH]c12 587965494 UNGZCNYUPHQMEC-UHFFFAOYSA-N 331.135 4.912 0 1 EJAF CCNC(=O)c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@H]1[C@@H](c1ccccc1)N2 12629467 YZLBMKFWNDFUGQ-NTZWLTRZSA-N 346.474 4.733 0 1 EJAF CC(C)(C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1 13672560 VENPPESRQUOIAN-UHFFFAOYSA-N 326.289 4.874 0 1 EJAF CCc1ccc(-c2[nH]nc3nc(-c4cccs4)cc(C(=O)O)c23)cc1 20492377 SPNSFJNRVTZBSS-UHFFFAOYSA-N 349.415 4.614 0 1 EJAF CC[C@H](c1ccc(O)cc1)[C@@H](CCCCN1CC1)c1ccc(O)cc1 27894580 PBVWXCGBTIYTLI-YADHBBJMSA-N 339.479 4.861 0 1 EJAF Clc1cc(N[C@H](Cc2ccccc2)c2ccccc2)n2nccc2n1 40893248 CDXMPTUQZHBUNX-QGZVFWFLSA-N 348.837 4.779 0 1 EJAF COc1cccc2c1Cc1c(NCc3c(C)cccc3Cl)n[nH]c1-2 45300003 PAQYZFYUEKZBST-UHFFFAOYSA-N 339.826 4.563 0 1 EJAF Cc1c(-c2ccnc(N)n2)sc2ccc(Oc3cccc(O)c3)cc12 49036553 ZJNYSQMTPKBBCH-UHFFFAOYSA-N 349.415 4.747 0 1 EJAF C/C=C(/C)C(=O)O[C@@H]1c2c(C)coc2[C@H](O)C2=CCC[C@H](C)[C@]21C 238741217 RUTBRDYVITUIHO-JPLHOBTJSA-N 330.424 4.548 0 1 EJAF CC[C@]1(C(=O)N[C@H](C)c2cc(Cl)cs2)[C@H](C)C1(Cl)Cl 299847408 IGNIAVOVZBPQHM-RGNHYFCHSA-N 340.703 4.799 0 1 EJAF OCc1ccccc1-c1cccc(-c2nc3ccc(F)c(F)c3[nH]2)c1 586894906 GLFUYIHGDDUXSW-UHFFFAOYSA-N 336.341 4.667 0 1 EJAF N[C@@H](N=O)c1ccc2nc(-c3cccc(-c4ccsc4)c3)[nH]c2c1 587027648 YUBKNJNGUVARKY-KRWDZBQOSA-N 334.404 4.682 0 1 EJAF FC(F)(F)Oc1cc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c2cc1Cl 587092770 GWLVFFMLHVQAJE-WHFBIAKZSA-N 344.642 4.781 0 1 EJAF C[C@H](Oc1ccc(F)c(F)c1)c1nc2c(Cl)c(Cl)cnc2[nH]1 587150615 NRTNREDVZZFBMQ-LURJTMIESA-N 344.148 4.683 0 1 EJAF CC(C)(C)CC(=O)Nc1cccc(-c2nc3cncc(Cl)c3[nH]2)c1 587241386 ABYSTJMJSJRWER-UHFFFAOYSA-N 342.830 4.653 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c(Cl)ccc(C)c1F)O2 587380604 AXMGSHZNEMZYMH-GOSISDBHSA-N 333.790 4.559 0 1 EJAF CC(C)=CCC[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600369 BCKQIICQPNVBAI-RXVVDRJESA-N 338.403 4.859 0 1 EJAF C[C@H]1CC[C@]2(C[C@@H]1C)N[C@H](C)Cc1ccc(F)c(Br)c12 587822113 IQRQPLQHFNTZLC-KVFJLYFUSA-N 340.280 4.774 0 1 EJAF COc1ccc([C@@H](O)[C@H](C)c2nc3cccc(C(C)(C)C)c3[nH]2)cc1 587935320 IFBQZAJFOLVCIX-DJJJIMSYSA-N 338.451 4.706 0 1 EJAF CCn1c(C)cc([C@H]2c3ccsc3CCN2Cc2ccco2)c1C 962720293 ZTMFBAVOYCJSSH-HXUWFJFHSA-N 340.492 4.927 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CC(C)C)(c2cccnc2)N1 962940378 AMLOKTBTXXEMJV-VGSWGCGISA-N 333.479 4.777 0 1 EJAF CC(C)[C@]1(c2ccc(F)cc2)c2ccc(F)cc2C[C@@H]2CCCN21 963092543 KVWZCXQFBPDERV-FPOVZHCZSA-N 327.418 4.885 0 1 EJAF CCCCc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1 1857586934 LZPQWTRWEKFHPZ-UHFFFAOYSA-N 349.438 4.562 0 1 EJAF CCCCCCn1c(-c2ccc(OC)cc2)nc2ccccc2c1=O 1857756910 HFCMLYKALLOTBP-UHFFFAOYSA-N 336.435 4.652 0 1 EJAF NCCCCCCCCc1ccc(Cc2ccccc2CN)s1 28652598 DPODLGQJIYLANT-UHFFFAOYSA-N 330.541 4.639 0 1 EJAF O=C(Nc1cccc2c1Cc1c-2n[nH]c1-c1ccsc1)c1ccco1 28896722 KRARTFXFXSHLCH-UHFFFAOYSA-N 347.399 4.555 0 1 EJAF CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3N)cc2)cc1 38149554 UMOOHVJAQIOYPE-UHFFFAOYSA-N 345.446 4.881 0 1 EJAF Clc1ccc([C@H]2C[C@@H](c3ccccc3Cl)n3ncnc3N2)cc1 72112109 BXFMHHGBXLNPTL-CVEARBPZSA-N 345.233 4.731 0 1 EJAF CN1C[C@@](O)(c2ccc(-c3ccccc3)cc2)Sc2ccccc21 73168480 ZYLBGTMYOVOPCM-NRFANRHFSA-N 333.456 4.741 0 1 EJAF Cc1cc2cc(OC(=O)c3ccc(F)cc3)cc3oc(C)cc(n1)c23 169350126 BLRIZWQUWJEZDM-UHFFFAOYSA-N 335.334 4.956 0 1 EJAF CC1=CC(C)=[N+]2C1=C(c1cccs1)c1c(C)cc(C)n1[B-]2(F)F 205897304 WDRNQLYDRWGPMN-UHFFFAOYSA-N 330.212 4.595 0 1 EJAF COc1cc2nc(-c3cc(Cl)nc4ccccc34)[nH]c2cc1F 587085652 ZEPDKNSYNDSPDM-UHFFFAOYSA-N 327.746 4.579 0 1 EJAF CCCCn1nc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1C 587516719 UXQPWKVWKHFGPK-HXUWFJFHSA-N 338.451 4.577 0 1 EJAF CC[C@@]1(Cc2cccs2)CC(=O)c2ccc3c(c2O1)CCCC3 587532796 SRBIHSVTYBEHAV-HXUWFJFHSA-N 326.461 4.984 0 1 EJAF CCOC(=O)Cc1ccc2nc(/C=C(/CC)c3ccc(C)cc3)[nH]c2c1 587968970 XILYBAYKMPHMEB-VKAVYKQESA-N 348.446 4.928 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2c(F)cc(C)cc2F)N1 962962553 WDEWTOMYKIGXNT-YUNKPMOVSA-N 326.390 4.768 0 1 EJAF CC1(C)CCC(=O)[C@@H]([C@H]2NCCc3c(Cl)cc(Cl)cc32)C1 963119462 GXGCQBLKRDTRFO-BBRMVZONSA-N 326.267 4.576 0 1 EJAF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]3CC[C@H](C(C)C)[C@@H](O)C3=CC[C@H]21 13303027 MPJIHLVHOCEXNG-FKOZLKKJSA-N 348.527 4.735 0 1 EJAF biogenic CCc1noc(CC)c1CCCCCCOc1ccc2c(c1)OCO2 27864055 LHMPXRFHLJQSRX-UHFFFAOYSA-N 345.439 4.710 0 1 EJAF CC(C)n1c(-c2ccccc2)cc2onc(-c3ccccc3)c2c1=O 45391956 BVEZCWLBVBERNK-UHFFFAOYSA-N 330.387 4.904 0 1 EJAF CC[C@H](C)Nc1ncc(-c2nc(C)c(C)o2)c(-c2ccccc2F)n1 82175955 NOPUMWLJKVVRHD-NSHDSACASA-N 340.402 4.765 0 1 EJAF CCCCCn1c(C2CC2)nc2c(NCc3cccs3)ncnc21 82178495 WCEBQMCAMVGIQI-UHFFFAOYSA-N 341.484 4.568 0 1 EJAF C1=C[C@@H](c2cccnc2Oc2ccc(Nc3ccccn3)cc2)CO1 148405160 WZVFZAYRVSYWTJ-OAHLLOKOSA-N 331.375 4.640 0 1 EJAF O=C(CCCOc1c2ccoc2cc2oc(=O)ccc12)c1ccccc1 168287660 NZPNFAMQGOTWDQ-UHFFFAOYSA-N 348.354 4.581 0 1 EJAF Cc1ccc2c(ccc3nc(CCc4cc5ccccc5o4)[nH]c32)n1 586906326 BKMPRYOCGAZWQH-UHFFFAOYSA-N 327.387 4.951 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@H](c1ccccc1)C3 586990694 DYUPUKFUGQIZFP-INIZCTEOSA-N 349.389 4.840 0 1 EJAF Oc1ccc2scc(-c3nc4c(Cl)c(Cl)cnc4[nH]3)c2c1 587033078 QUKHTJSXVHZADF-UHFFFAOYSA-N 336.203 4.852 0 1 EJAF Fc1cc2[nH]c(-c3cc(-c4cccc(Cl)c4)[nH]n3)nc2c(F)c1F 587068327 QSEDYOAJNVNYNG-UHFFFAOYSA-N 348.715 4.691 0 1 EJAF COc1cc2nc([C@@H](C)CC(=O)c3ccc(Cl)cc3)[nH]c2cc1C 587070187 QKKFYJLGGIOLDU-LBPRGKRZSA-N 342.826 4.910 0 1 EJAF Cc1ccc(/C=C/c2nc3cccc(Br)c3[nH]2)cc1F 587146559 QDKMBUJRKQTVKZ-BQYQJAHWSA-N 331.188 4.943 0 1 EJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3ccc(Br)c(F)c3[nH]2)c1 587161710 PYXWHXMAFSUDNG-QWRGUYRKSA-N 349.178 4.875 0 1 EJAF COc1cncc2[nH]c(-c3sccc3-c3ccc(F)cc3)nc12 587164822 BXPVXBQLWYRIGK-UHFFFAOYSA-N 325.368 4.501 0 1 EJAF Fc1ccc2[nH]cc(Cc3nc4ccc(OC(F)(F)F)cc4[nH]3)c2c1 587174806 LPAYNLCISUEQMG-UHFFFAOYSA-N 349.287 4.673 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccccc1OC(C)C)CC2=O 587485803 QYTDPNPOMYTWEA-FQEVSTJZSA-N 340.419 4.838 0 1 EJAF Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C 587603480 PJFCCALITGVNIH-SIKLNZKXSA-N 346.382 4.712 0 1 EJAF C=Cc1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587821725 XFTVYBPEDPGBRH-ZMZPIMSZSA-N 346.243 4.855 0 1 EJAF CCCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1 1772652584 YTJBCMWEQPWTAA-UHFFFAOYSA-N 342.527 4.648 0 1 EJAF CC(=CC(=O)O)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C(C(=O)O)C[C@@H]21 2356408101 UZIPABCOXUVYCL-JMLZYGAQSA-N 334.456 4.661 0 1 EJAF CC1=C(/C=C/C(C)=C/[C@H]2CC(N(C)C)=CC(=O)O2)C(C)(C)CCC1 5812810 JXHYZARGBJTQGE-KINFRMQPSA-N 329.484 4.777 0 1 EJAF CCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@H]23)[C@@]2(C)C=CC(=O)C=C12 14946825 STCMXLSWPAFYPU-VZKGRTKSSA-N 326.480 4.890 0 1 EJAF CCC(CC)Nc1nc(C)nc(C(=O)c2c(C)cc(C)cc2C)c1C 28364253 QPUHOBHTIWPMCU-UHFFFAOYSA-N 339.483 4.850 0 1 EJAF O=[S@@](c1ccccc1)c1ccc(/C=C/c2ccc(F)cc2F)nc1 28889368 DLASHKPJUVPKQY-RXVLNYDTSA-N 341.382 4.697 0 1 EJAF O=C(NC1C2CC3CC(C2)CC1C3)N1CCCC[C@@H]1c1ccccc1 45355272 GIGLBOSGXWTEJJ-YTVQSGDASA-N 338.495 4.748 0 1 EJAF Cc1c(Cc2ccccc2)nc(S[C@H](C)c2ccccc2)[nH]c1=O 49088559 LEFCKLPKGIVDEZ-OAHLLOKOSA-N 336.460 4.522 0 1 EJAF COc1ccc2cc(CC3CCCCC3)cc(CCNC(C)=O)c2c1 82150452 PIEFBYKEXGVEKO-UHFFFAOYSA-N 339.479 4.650 0 1 EJAF CCc1nc(C)ccc1OCCOc1ccc(Cl)cc1Cl 82158033 SLDGSMIYRXXOBI-UHFFFAOYSA-N 326.223 4.717 0 1 EJAF CC[C@H](C)Cn1c(CC(C)(C)C)nc2c(NCC(C)C)ncnc21 82178200 PPYAZBDYFPPBPQ-AWEZNQCLSA-N 331.508 4.529 0 1 EJAF c1ccc2oc(CN3CCC4(CC3)OCCc3sccc34)cc2c1 84689614 SZAGHZAKFLGOHV-UHFFFAOYSA-N 339.460 4.558 0 1 EJAF CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1c1nnc(-c2cccc(F)c2)o1 103275744 SLYMXJLYORWNKS-ZYHUDNBSSA-N 327.186 4.934 0 1 EJAF COc1cccc([C@@H]2CC(=O)[C@H]3Sc4cc(F)ccc4N=C3C2)c1 169715472 BIYZSUOXHGMACH-BUXKBTBVSA-N 341.407 4.528 0 1 EJAF Clc1ncc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)s1 587023449 QCDVDJRNNDHOIM-UHFFFAOYSA-N 341.823 4.919 0 1 EJAF Cc1cnc(Cl)c2[nH]c([C@H](C)CC(=O)c3ccc(Cl)cc3)nc12 587068880 FDGHNRZOOGVOGR-SECBINFHSA-N 348.233 4.950 0 1 EJAF Oc1ccc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c2c1 587150756 SGUKXHKZOBCLIG-IBGZPJMESA-N 333.366 4.609 0 1 EJAF O=Cc1ccc(-c2cc(F)ccc2-c2nc3c(O)cccc3[nH]2)cc1 587158985 UHUSTHLMOMKVQF-UHFFFAOYSA-N 332.334 4.554 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC(C)(C)CCc3ccccc31)O2 587409507 WBIPUWQFTPFWIH-JOCHJYFZSA-N 335.447 4.800 0 1 EJAF Cc1cc(Cl)cnc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587498679 JPBMJGWNOXJYAJ-HXUWFJFHSA-N 341.838 4.803 0 1 EJAF CC1([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CCCCC1 587602681 KXXXPAWDDFJNGO-PXNSSMCTSA-N 338.403 4.693 0 1 EJAF CC[C@]1([C@H]2CC2(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587813792 DVWKASXILPYDDI-PHEKWQANSA-N 340.280 4.774 0 1 EJAF CCC[C@@]1(C2CC2)N[C@H](C)Cc2ccc(F)c(Br)c21 587816143 UTFQAFGISGRCTA-HWPZZCPQSA-N 326.253 4.528 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC(C)(C)C2)N1 587819523 IOXXUEVIKNVFSR-GTNSWQLSSA-N 340.280 4.918 0 1 EJAF CSc1ccc(-c2csc([C@H](C)Cn3ccc(C)n3)n2)cc1 587924580 DOZXLKDQSTYTNP-GFCCVEGCSA-N 329.494 4.841 0 1 EJAF CO[C@@H]1OC[C@@H]2C1=CCC=C(C)C[C@H](O)[C@H]2[C@@H](C)CCC=C(C)C 2356521763 KXOPCOTWHYFFPC-DARKYYSBSA-N 334.500 4.631 0 1 EJAF CCO[C@@H](c1ccc(O)cc1)[C@H](CC=Cc1ccc(O)cc1)COC 2356593588 OYQQRPCWFXPSTN-NQIIRXRSSA-N 342.435 4.542 0 1 EJAF CC(C)N(C1=NC(=Cc2ccccc2)C(=O)N1c1ccccc1)C(C)C 2356843322 NKQMVCZMFSFWMJ-UHFFFAOYSA-N 347.462 4.549 0 1 EJAF CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)ccc21 1532939 PBXZHEOVJMPKDY-UHFFFAOYSA-N 336.431 4.965 0 1 EJAF CS(=O)(=O)c1ccc(-c2ccccc2-c2ccc(F)cc2)cc1 3814660 RFPZMXMBYMEQHZ-UHFFFAOYSA-N 326.392 4.563 0 1 EJAF CCCNc1c(C(=O)CCc2ccccc2)c(C)nn1-c1ccccc1 27317478 KIPITOIBQZEFPC-UHFFFAOYSA-N 347.462 4.818 0 1 EJAF CCCCCC[C@H](O)CC[C@@H](CCCCCCC(=O)O)C(C)=O 59902894 QCGDDXNWQOBTHW-MSOLQXFVSA-N 328.493 4.728 0 1 EJAF C[C@H](CNCc1coc(-c2ccccc2Cl)n1)c1ccccc1 72186053 JGKITMPJMUQYOW-CQSZACIVSA-N 326.827 4.888 0 1 EJAF Cc1cc2c3ccccc3n3c2c2c1O[C@]1(C)C[C@H]2[C@@H](C[C@@H]1O)C3(C)C 100827343 SIYXICWJEWHFMI-MCLIINAXSA-N 347.458 4.857 0 1 EJAF endogenous,in-man CC(=O)O[C@H]1C[C@@]2(O)[C@@H]([C@@H]1C)[C@@H]1[C@H](/C(C)=C\CC=C(C)C)CC[C@@]12C 140510686 ZNJDCCUAPAUYLJ-FAZGHSNFSA-N 346.511 4.654 0 1 EJAF Cc1ccc(F)cc1-c1ccc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2c1 144355412 IWFDVJZHUXISJH-MSOLQXFVSA-N 338.357 4.646 0 1 EJAF Cc1ccccc1N1C(=O)CS[C@H]1c1ccc(C(F)(F)F)cc1 473109189 QQCBOEGSZURRPE-INIZCTEOSA-N 337.366 4.792 0 1 EJAF CCc1ccc(-c2nc3cnc(Br)cc3[nH]2)cc1CC 586878287 CBJDZQHRKMKFCG-UHFFFAOYSA-N 330.229 4.512 0 1 EJAF Cc1c(Br)cc2nc(-c3cnc(Cl)s3)[nH]c2c1C 587020822 BMEBRRMLZVFDML-UHFFFAOYSA-N 342.649 4.719 0 1 EJAF N[C@@H](N=O)c1ccc2nc(/C=C\c3cccc(Cl)c3Cl)[nH]c2c1 587055122 SFEDEXGJUACOIX-WRLNGNIRSA-N 347.205 4.764 0 1 EJAF COc1ccc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c2n1 587062065 AXHXWIOMAXPSIJ-UHFFFAOYSA-N 349.821 4.878 0 1 EJAF Cc1cc(Cl)ccc1OCCCc1nc2cc(Cl)ncc2[nH]1 587066085 HQWOFJTUGAZAJY-UHFFFAOYSA-N 336.222 4.585 0 1 EJAF Cc1ccc2c3c(c4c(nc13)-c1cc[nH]c1CC4)-c1ccccc1C2=O 587095774 AMTUGFDGQUEXIC-UHFFFAOYSA-N 336.394 4.848 0 1 EJAF Cc1cc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)no1 587096220 IAVJXVVZVRFMMH-UHFFFAOYSA-N 326.355 4.718 0 1 EJAF FC(F)(F)c1cc(Cc2nc3cccnc3[nH]2)cc(C(F)(F)F)c1 587109845 KGDWUIHVZBAAHC-UHFFFAOYSA-N 345.246 4.586 0 1 EJAF C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2cncc(Cl)c2[nH]1 587114366 SNLOKUPOWCAHQX-SECBINFHSA-N 339.748 4.976 0 1 EJAF COc1ccc([C@]2(C3CC3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587525494 PGIMFYMGPHTGHB-HSZRJFAPSA-N 348.442 4.845 0 1 EJAF CCC[C@H](C)[C@]1(CC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598125 AQZMTMKNUOVICG-HLLQZAQXSA-N 340.419 4.939 0 1 EJAF CCC(CC)C[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587818478 HUTZCHOCUHTNGG-QMTHXVAHSA-N 328.269 4.990 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCCC2(C)C)N1 587822706 MCLKTZLENHHGMU-GTNSWQLSSA-N 340.280 4.918 0 1 EJAF CC[C@@H]1CCCC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587823643 QOFRRZIKFGQXMV-CJBNDPTMSA-N 340.280 4.918 0 1 EJAF Fc1cc2[nH]c(C[C@@H]3C[C@H]3c3ccccc3)nc2cc1Br 587962715 ZHZBZUJKMMWBIH-RYUDHWBXSA-N 345.215 4.811 0 1 EJAF COc1cc2c(cc1OC)[C@]1(CC[C@@H]3CCCC[C@@H]3C1)N(C)[C@H](C)C2 962559278 BUGCSZNJBYUFAZ-MPWIWIEXSA-N 343.511 4.766 0 1 EJAF O=C(CN1[CH]C=CC=C1c1ccccn1)c1ccc(Cl)c(Cl)c1 2356875216 SBNNYYCIDIQAJB-UHFFFAOYSA-N 344.221 4.646 0 1 EJAF COc1ccc(Nc2nccc3[nH]c(-c4cccc(F)c4)nc23)cc1 74386392 QKHRAILDSFTWTN-UHFFFAOYSA-N 334.354 4.516 0 3 EJAF COC(=O)c1ccc2nc(-c3ccc(C)cc3)c(CC(C)(C)C)n2c1 199365412 JPLOGXZZZRZOGT-UHFFFAOYSA-N 336.435 4.685 0 3 EJAF OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccccn1 27425513 ZFWSKDPSRKGSHL-UHFFFAOYSA-N 330.214 4.673 0 1 EJAF O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2cc(Cl)ccc12 35087145 OBFYCKPUTPYFEE-UHFFFAOYSA-N 348.185 4.536 0 1 EJAF O=C(Nc1sc(-c2ccccc2)nc1-c1ccccc1)c1ccno1 35274544 BNRCOYKFZHEVBO-UHFFFAOYSA-N 347.399 4.717 0 1 EJAF CC(C)=CCc1cc(/C=C/C(=O)OCCc2ccccc2)ccc1O 45336365 VVMHWSXFLGOOID-JLHYYAGUSA-N 336.431 4.700 0 1 EJAF CCCCc1nc2c(NO)nc3ccccc3c2n1Cc1ccccc1 49035180 XPRUEADMUIYAMQ-UHFFFAOYSA-N 346.434 4.777 0 1 EJAF O[C@@H](CCC1CCNCC1)c1ccccc1-c1cccc(Cl)c1 49111702 XFNFSPCSZMPISP-FQEVSTJZSA-N 329.871 4.820 0 1 EJAF COc1ccc2c(c1)sc1nc(-c3ccc(N4CCCC4)cc3)cn12 66099285 HRLWBAVQUARNDX-UHFFFAOYSA-N 349.459 4.825 0 1 EJAF O[C@](c1ccc(Cl)cc1)(c1ccccn1)c1ccccc1Cl 72184511 AZXOQWNWDRSJGX-SFHVURJKSA-N 330.214 4.673 0 1 EJAF O=C1c2ccccc2C(=O)N1c1ccccc1/C=C/c1ccccc1 473136728 UPGQKPUMMXGPPZ-CCEZHUSRSA-N 325.367 4.658 0 1 EJAF Clc1cc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2c(Cl)n1 586887081 SQLYRRVTNOSSKO-DIFFPNOSSA-N 330.218 4.636 0 1 EJAF CC1(C)OC(=O)C[C@H]1c1nc2ccc(Sc3ccccc3)cc2[nH]1 586911643 RZYQQFRXWZIORO-AWEZNQCLSA-N 338.432 4.523 0 1 EJAF CCCC(Br)(CCC)c1nc2cc3cn[nH]c3cc2[nH]1 586970954 MSJNKWFYCXWOKB-UHFFFAOYSA-N 335.249 4.630 0 1 EJAF Cc1ccc2nc(-c3ccnc(Br)c3Cl)[nH]c2c1C 587005760 QRTOZAXXMZRYPV-UHFFFAOYSA-N 336.620 4.658 0 1 EJAF COc1cccnc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587105533 CRQQYQIUYLTBQK-UHFFFAOYSA-N 338.366 4.517 0 1 EJAF Cc1nc2cccc3c2c(c1[C@H]1CCCCC1=O)-c1ccccc1C3=O 587206676 GNPBPHHLXZBMME-INIZCTEOSA-N 341.410 4.981 0 1 EJAF Cc1cccc([C@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)c1 587407286 ZJUSFPNKVGEWMJ-HSZRJFAPSA-N 343.426 4.795 0 1 EJAF C[C@H]1C[C@H](C)CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587602000 GPKXUVHTSBQBMN-GOVYDOAXSA-N 338.403 4.549 0 1 EJAF CCc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587602294 JCRDHCLUBPLXPZ-SIKLNZKXSA-N 346.382 4.658 0 1 EJAF CCCCC[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587814755 VMYADFNLRBAZBD-BDJLRTHQSA-N 328.269 4.918 0 1 EJAF CCCc1cc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cs1 587876154 LWDINCZZYBWJTL-UHFFFAOYSA-N 328.368 4.497 0 1 EJAF CC/C(=C\c1nc2ccc(C(=O)N(C)C)cc2[nH]1)c1ccc(C)cc1 587968903 WFGDYJXKWQJMGY-FYWRMAATSA-N 333.435 4.524 0 1 EJAF CCC[C@@]1(CC(=O)C2CC2)NCCc2cc(-c3ccccc3)ccc21 962659772 AFDBVEKGAWQIBE-QHCPKHFHSA-N 333.475 4.864 0 1 EJAF CC1=CCC[C@H](C)[C@@H]1[C@@H]1c2cccc(Br)c2CCN1C 963290484 XAGRYGJBFJXCEN-VHSSKADRSA-N 334.301 4.971 0 1 EJAF Fc1ccc(Cn2cc(CNc3cccnc3)c3ccccc32)cc1 1772630741 PFKZWHHXKZJAFB-UHFFFAOYSA-N 331.394 4.836 0 1 EJAF CCc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3)n3ncnc3N2)cc1 2471832 MDKKHYWHGKOCHI-MSOLQXFVSA-N 338.842 4.640 0 1 EJAF O[C@@H]1CCCc2nc3ccccc3c(NCc3cccc(Cl)c3)c21 14946489 PAKRGUABUWIYQH-GOSISDBHSA-N 338.838 4.870 0 1 EJAF Cc1c(CCCCc2ccccc2)nc2ccc(F)cc2c1C(=O)O 29330389 SXTJZCJVYYJADE-UHFFFAOYSA-N 337.394 4.946 0 1 EJAF Cc1ccc(-c2n[nH]c(-c3cc(Cl)cc(Cl)c3O)n2)cc1C 29566291 BGTWSFGAIHXHFU-UHFFFAOYSA-N 334.206 4.768 0 1 EJAF CSc1ccc(C2=C(c3ccccc3)C(=O)N3CCC[C@@H]3C2)cc1 40936965 WCOJWIBHNOBFQF-QGZVFWFLSA-N 335.472 4.714 0 1 EJAF CCCCN(CC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 40972917 WMIDWXQKXRSMPP-UHFFFAOYSA-N 348.446 4.666 0 1 EJAF COc1ccccc1N(C)c1cc2c(c3c1ccn3C)[C@H]1CC[C@@H]2O1 72138274 LSJOHTWJVGCERE-PKOBYXMFSA-N 334.419 4.861 0 1 EJAF O=C1O/C(=C\c2cccc(C(F)(F)F)c2)C=C1Cc1ccccc1 103220878 SWIGUBIHDGIANX-BOPFTXTBSA-N 330.305 4.772 0 1 EJAF CO[C@@]1(C)CC/C=C(/C)CCC2=C(C)CO[C@H]2/C=C(/C)CC[C@@H]1O 169333714 LRMBVPPNMSRMSA-ZBWNEBEQSA-N 334.500 4.715 0 1 EJAF CCNC(=O)Nc1ncc2cc(-c3cc(F)ccc3C)ccc2c1F 169699989 NRCMTBDSGQAUEW-UHFFFAOYSA-N 341.361 4.630 0 1 EJAF CCC(C)(C)c1ccc(-c2nc3c(C(=O)O)cc(F)cc3[nH]2)cc1 586880130 CQUDWZGLZGRZRJ-UHFFFAOYSA-N 326.371 4.755 0 1 EJAF Clc1cccc(C2(c3nc4cc(Cl)c(Cl)cc4[nH]3)CC2)n1 587085147 ZBTYDUYYTGNAPN-UHFFFAOYSA-N 338.625 4.998 0 1 EJAF Cc1cc2nc([C@H](NC(=O)OC(C)(C)C)C3CCCC3)[nH]c2cc1F 587227259 XSHZNDJDQRWJLV-MRXNPFEDSA-N 347.434 4.766 0 1 EJAF O=C(c1ccc(C(F)(F)F)nc1)c1coc2ccc(Cl)cc12 587278229 KIBGCYPQERPGJP-UHFFFAOYSA-N 325.673 4.731 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccc(C)o3)cc1)O2 587407864 FIUMRCAPDPUNNX-HXUWFJFHSA-N 333.387 4.852 0 1 EJAF C[C@@]1(c2cc(Cl)ccc2N)CC(=O)c2ccc3c(c2O1)CCCC3 587498773 GOPHTKFAZIQJIR-FQEVSTJZSA-N 341.838 4.682 0 1 EJAF C[C@H](C(=O)O)c1c(-c2cccc(F)c2)[nH]c2ccc(F)c(Cl)c12 587630632 NIHZJJIGFFQAEU-QMMMGPOBSA-N 335.737 4.955 0 1 EJAF Cc1[nH]c2c(C)cccc2c(=O)c1Cc1c(C)[nH]c2cc(F)ccc12 587636774 ICUKVPJOEORINC-UHFFFAOYSA-N 334.394 4.665 0 1 EJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)C1CCC1 587859154 RXHCODLTZQOPGM-UHFFFAOYSA-N 339.222 4.696 0 1 EJAF CSc1ccc(C(=O)CC2CCN(Cc3ccccc3)CC2)cc1 13729895 CQTIFTMVBRSADW-UHFFFAOYSA-N 339.504 4.894 0 1 EJAF C[N+](C)(C)CCCN1c2ccc(O)cc2Sc2ccc(Cl)cc21 39208351 FKZGNJDEHYUJGJ-UHFFFAOYSA-O 349.907 4.745 0 1 EJAF CC(C)[C@@](O)(c1cccc(-c2ccc(Cl)cc2)c1)c1c[nH]cn1 59971978 NKGXIBYLFKGGQB-LJQANCHMSA-N 326.827 4.622 0 1 EJAF CC(C)(C)c1cc[n+](CCCCC[n+]2ccc(C(C)(C)C)cc2)cc1 66156532 NOKQBUUBJLGGLE-UHFFFAOYSA-N 340.555 4.727 0 1 EJAF COc1cc(-c2csc(-c3ccccc3)n2)cc(OC)c1OC 72116263 JBOPRTWFFTWYIA-UHFFFAOYSA-N 327.405 4.503 0 1 EJAF CCC[C@]1(c2ccccc2)OCC[C@H](CCNCc2ccccc2)O1 95557562 HFZOBSUDNHIYLN-VXKWHMMOSA-N 339.479 4.625 0 1 EJAF O=C(O)c1cc(-c2ccccc2)nc2cc(Nc3nccs3)ccc12 103293762 PIWSKUIJNHOQGF-UHFFFAOYSA-N 347.399 4.800 0 1 EJAF CC[C@]1(C(=O)N[C@@H](C)c2csc(Cl)c2)[C@H](C)C1(Cl)Cl 103295303 FSQCRJYMIYCCOW-YVZVNANGSA-N 340.703 4.799 0 1 EJAF C[C@H](N)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C 136025880 VNIVBQUTGDGBOE-GHKGYAFRSA-N 346.603 4.923 0 1 EJAF CC(=O)OC[C@]1(C)CCC[C@@]2(C)[C@H]3CC[C@@H]4C[C@@]3(CC[C@@H]21)C[C@@]4(C)O 257375046 AELNFENJKQXLPW-VTINZAFFSA-N 348.527 4.713 0 1 EJAF endogenous,in-man CCCC(Br)(CCC)c1nc2cncc(Cl)c2[nH]1 586970496 FUOJECMIEBPLJH-UHFFFAOYSA-N 330.657 4.802 0 1 EJAF Clc1ccc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c2c1 587007876 UHTUIGWDDSGVRG-UHFFFAOYSA-N 347.603 4.522 0 1 EJAF Clc1cc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2cc1Cl 587016913 PVZMFBCPHNFINZ-GFCCVEGCSA-N 340.235 4.845 0 1 EJAF FC(F)(F)CCc1ocnc1-c1nc2ccc(C(F)(F)F)cc2[nH]1 587091132 BLFMVZDOAKXBTI-UHFFFAOYSA-N 349.234 4.732 0 1 EJAF FC(F)(F)c1ccc(-c2nc3cccnc3[nH]2)c(C(F)(F)F)c1 587094628 FPJBIWHKBWXUFM-UHFFFAOYSA-N 331.219 4.663 0 1 EJAF CC(C)C1(C(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587353564 LHLGIBGLOJLIGD-LJQANCHMSA-N 342.410 4.941 0 1 EJAF O=C1C[C@@H](c2cc(-c3ccccc3)no2)Oc2c1ccc1c2CCCC1 587522150 DBNNBXFYGMXUCE-FQEVSTJZSA-N 345.398 4.927 0 1 EJAF CC[C@@]1(CC(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599672 HIDZRZASCVGNBS-PXNSSMCTSA-N 326.392 4.549 0 1 EJAF C[C@@H]1C[C@@H](C)CC2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587600484 BDSVYIKMSFTJFB-HBUWYVDXSA-N 338.403 4.549 0 1 EJAF O=C(c1c(-c2ccccc2F)[nH]c2cccc(F)c12)C(F)(F)F 587633837 NSWPXCONWIGKLS-UHFFFAOYSA-N 325.236 4.858 0 1 EJAF COc1ccc(-c2cccc(-c3nc4cccc(F)c4[nH]3)c2)cc1O 587786177 JLQIAVLEXJJSJP-UHFFFAOYSA-N 334.350 4.750 0 1 EJAF COc1nc([C@H]2NCCc3cc(-c4ccccc4)ccc32)c(C)cc1C 962659152 ATHUXERZHCINBU-QFIPXVFZSA-N 344.458 4.609 0 1 EJAF Fc1ccc2sc3c(c2c1)CCN(Cc1cnccc1C1CC1)C3 1772579422 SKXQUVYAANAEMX-UHFFFAOYSA-N 338.451 4.871 0 1 EJAF COc1cc(N2CCCCC2)ccc1C(=O)[C@H](C)c1ccccc1F 1857645736 AMRMHIWSDXURTK-OAHLLOKOSA-N 341.426 4.811 0 1 EJAF Cc1nc(-c2ccc3ccccc3c2)sc1-c1cnc(NN)s1 1857749702 XXPDHXIEVLTNII-UHFFFAOYSA-N 338.461 4.681 0 1 EJAF CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(C(=O)O)n1C 1857756806 CPSWXSAOFGCZFV-UHFFFAOYSA-N 329.440 4.624 0 1 EJAF C[C@H]([C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 2356586525 CXRQHQNWKUCILD-SCTSSVBTSA-N 347.587 4.956 0 1 EJAF CNc1nc2c(C)cccc2c2c1CCN2c1ccc(OC)cc1C 13455001 PTGHCYJMUPLWMY-UHFFFAOYSA-N 333.435 4.596 0 1 EJAF Clc1ccc2c(NCCCCCN3CCCCC3)ccnc2c1 13472663 OYIDGNVXLKBYMS-UHFFFAOYSA-N 331.891 4.956 0 1 EJAF CC(C)CNC(=O)CCCCCC/C=C/c1ccc2c(c1)OCO2 14685592 RIIYLNBWAREERF-VQHVLOKHSA-N 331.456 4.541 0 1 EJAF biogenic,in-vitro Fc1cccc(-c2nnc(-c3cc(F)c(Cl)cc3Cl)o2)c1 34425852 GROQIFHIJXCGKN-UHFFFAOYSA-N 327.117 4.989 0 1 EJAF C[C@H](C(=O)O)c1ccc(C[C@@H]2CCCC2=O)cc1-c1ccc(F)cc1 72107136 VASRVOKCIPXPBF-BBRMVZONSA-N 340.394 4.593 0 1 EJAF CC[C@@H](C)Cn1c(-c2ccccc2)nc2c(NCC(C)C)ncnc21 82177780 WOTPUNHPAUPQNM-OAHLLOKOSA-N 337.471 4.607 0 1 EJAF O=C1c2ccccc2-c2nccc3nc(-c4ccc(F)cc4)cc1c23 96934768 AVTDTXDFFLZBNX-UHFFFAOYSA-N 326.330 4.647 0 1 EJAF FC(F)(F)c1cccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c12 586885270 LTMNLHYWIZJORQ-KBXCAEBGSA-N 328.337 4.953 0 1 EJAF COc1cc2nc([C@@H](C)CSc3ccc(F)cc3)[nH]c2cc1C 587170171 LCRPYNRZRPNSIQ-LBPRGKRZSA-N 330.428 4.915 0 1 EJAF O=C(c1cc(Cl)nc(-c2ccccc2)n1)c1coc2ccccc12 587281046 QXYDJSXVSHDOTI-UHFFFAOYSA-N 334.762 4.774 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3c4c(cccc14)CC3)O2 587406525 SEHRYSMQKDLDEO-HXUWFJFHSA-N 329.399 4.536 0 1 EJAF COc1cc2c3c(c1)O[C@]1(C[C@H](C)C[C@@H](c4ccccc4)C1)[C@@H](C2)C3=O 587447117 LREKVHPEERUXAF-CNQXDYACSA-N 348.442 4.785 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(F)c1F)CC2=O 587468008 VWOUVNZOILRACU-LJQANCHMSA-N 332.346 4.504 0 1 EJAF O=C1C[C@H](c2cc(Br)co2)Oc2c1ccc1c2CCCC1 587495699 FMYXPFOSPZPXLB-MRXNPFEDSA-N 347.208 4.627 0 1 EJAF C[C@@]1(c2ccc3c(c2)CCC3)CC(=O)c2ccc3c(c2O1)CCCC3 587526707 WZUKVNGYSRDGPR-QHCPKHFHSA-N 332.443 4.935 0 1 EJAF Brc1ccc(Br)c2[nH]c(C=C3CCC3)nc12 587965718 VRMPYPYZSNVMTB-UHFFFAOYSA-N 342.034 4.655 0 1 EJAF OC1=C[C@H](c2ccccn2)N(c2ccccc2)[C@@H](c2ccccn2)C1 653794082 IVNGSWABQQWLNF-NHCUHLMSSA-N 329.403 4.611 0 1 EJAF Cc1nn(C(C)C)c(C)c1[C@H]1NCCc2c(Cl)cc(Cl)cc21 963108430 LWAIIHJOSZIPCR-KRWDZBQOSA-N 338.282 4.623 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@]12CC[C@@H](C(=O)OCC)[C@@H](C)C2 963241573 MYHFPAJGUQZTIO-ODULNIPZSA-N 343.511 4.538 0 1 EJAF CCCC=C[C@]1(CC)C[C@@H](CC)[C@](CC(=O)OCC)(OCC)O1 2356312575 GTLZZIUOYQKYQK-BHIYHBOVSA-N 326.477 4.624 0 1 EJAF Oc1cc(-c2ccccc2)c2nc(NCc3cccnc3)sc2c1 26826849 HHQACTUZFHCQLS-UHFFFAOYSA-N 333.416 4.676 0 1 EJAF CC1(C)[C@@H](O)CC[C@]2(C)C[C@H](Cc3ccc(C(=O)O)cc3)CC[C@@H]12 29391906 JDSZXNLPJSFTGA-QUJKESNLSA-N 330.468 4.531 0 1 EJAF CCN(CC)c1ccc(NC(=O)Nc2ccnc3ccccc23)cc1 29558638 HVNBQPSCSHFXFN-UHFFFAOYSA-N 334.423 4.725 0 1 EJAF Cc1c(Oc2ccc(Cl)cc2)c2cc(F)ccc2n1CC(=O)O 38248427 VHTADBIQRDFSEO-UHFFFAOYSA-N 333.746 4.619 0 1 EJAF CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cnccn3)cc2)n1 49126028 WMYBOXWNDQSHHB-UHFFFAOYSA-N 334.467 4.631 0 1 EJAF O=C(c1ccc2c(c1)N=NC2)N1CCC[C@H]2c3ccccc3CC[C@@H]21 96169325 RHZZNOMMNSIQCP-ICSRJNTNSA-N 331.419 4.619 0 1 EJAF Cc1c(-c2ccccc2)nn(-c2ccc(C(=O)O)o2)c1-c1ccccc1 103249866 SWAAIQJKXHXCBL-UHFFFAOYSA-N 344.370 4.806 0 1 EJAF O=C1C[C@H](Sc2ccccc2)N1C(=O)Nc1cccc2ccccc12 299867086 PVERZFQCHXTPSU-IBGZPJMESA-N 348.427 4.722 0 1 EJAF Cc1oc(-c2ccsc2)nc1Cc1nc2cc(F)c(F)c(F)c2[nH]1 587027234 RRAOXXJFSRFIEU-UHFFFAOYSA-N 349.337 4.596 0 1 EJAF Fc1cc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2cc1F 587073781 MWOJDJLMGSBQRZ-KRWDZBQOSA-N 347.796 4.832 0 1 EJAF Fc1ccc(OCc2nc3cccc(OCc4ccccc4)c3[nH]2)cc1 587168651 KHHHALVQUHUGFA-UHFFFAOYSA-N 348.377 4.860 0 1 EJAF Nc1ccccc1-c1ccc(-c2nc3c(Cl)ncc(F)c3[nH]2)cc1 587250162 JHGXERWJYNHMNQ-UHFFFAOYSA-N 338.773 4.667 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccccc1CCCCF)O2 587383149 RDIPOKPBEZALEG-OAQYLSRUSA-N 341.426 4.750 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cccc3c1ccn3C)CC2=O 587475282 LELSEWMRUGRNRJ-FQEVSTJZSA-N 335.403 4.543 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)c(OC)cc1C)CC2=O 587484298 XSHVTTHFWPJOIH-HXUWFJFHSA-N 340.419 4.677 0 1 EJAF O=C1C[C@H](c2ccc3cc(F)ccc3n2)Oc2c1ccc1c2CCCC1 587507437 MOYJBEKHQAWDEF-OAQYLSRUSA-N 347.389 4.959 0 1 EJAF Cc1ccc2c(c1)[C@]1(CCCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587535759 NSHPYTIFNRSHIF-QHCPKHFHSA-N 348.442 4.907 0 1 EJAF C[C@H]1CCC[C@@H](C)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587601567 DOEMQRNCJLWNDD-GSBBWLAPSA-N 338.403 4.549 0 1 EJAF COc1cccc(C(=O)c2ccc(-c3nc4cc(C)ccc4[nH]3)cc2)c1 587930636 FEGOAOXZFNVPDF-UHFFFAOYSA-N 342.398 4.778 0 1 EJAF COc1ccc2nc(Cc3ccccc3Oc3ccccc3)[nH]c2c1 587950087 PCSNTZZOJHBGNF-UHFFFAOYSA-N 330.387 4.955 0 1 EJAF Cc1cccc(Cl)c1NC(=O)c1cc(-c2ccccc2)cnc1N 1857539333 BJYTTXDILVVMNX-UHFFFAOYSA-N 337.810 4.545 0 1 EJAF Clc1[nH]c2c(I)ccc(Cl)c2c1Cl 2356806129 VODDJQDHXZJGTM-UHFFFAOYSA-N 346.382 4.733 0 1 EJAF Cc1cc(F)ccc1C1=C(c2ccc(S(C)(=O)=O)cc2)CCC1 3814642 CHJMEHVGESAPSR-UHFFFAOYSA-N 330.424 4.632 0 1 EJAF CN(C)/C=C1\C(=O)N(c2cccc(Cl)c2)c2cc(Cl)ccc21 27518040 DDYWMHMTGCZYCT-GDNBJRDFSA-N 333.218 4.574 0 1 EJAF CC(C)CN1C(=O)CS[C@@H]1c1cnccc1-c1ccc(Cl)cc1 28819567 QHQBPPMOVXSVKZ-GOSISDBHSA-N 346.883 4.632 0 1 EJAF CCOC(=O)N(C)CC[C@@]12CCCC[C@@H]1C=Cc1ccc(OC)cc12 29474781 ABEXBWLLYCJYNI-UTKZUKDTSA-N 343.467 4.628 0 1 EJAF Cc1ccc2ccccc2c1-c1nc2cc(Br)cnc2[nH]1 586884635 VRUJJONRCYVTDI-UHFFFAOYSA-N 338.208 4.849 0 1 EJAF COc1ccc(C=O)c2cc(-c3nc4c5c(ccc4[nH]3)CCCC5)oc12 586904263 UJBJTQUENRAPDC-UHFFFAOYSA-N 346.386 4.676 0 1 EJAF CCc1ccc2nc(-c3cc4ccc(Br)cn4c3)[nH]c2c1 587006789 RYNANLHXZPGLFP-UHFFFAOYSA-N 340.224 4.808 0 1 EJAF Fc1cccc(-c2nc3c(F)cnc(Cl)c3[nH]2)c1C(F)(F)F 587098088 QVHLRXLZPXRROD-UHFFFAOYSA-N 333.647 4.575 0 1 EJAF CC(C)(C)c1ccc2nc([C@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2n1 587149731 AMGYYXAQVWOEEZ-NEPJUHHUSA-N 327.378 4.805 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc([C@H]3C[C@H]3C)o1)CC2=O 587481999 OAEUAQUJUDZJHE-WQBCIRTESA-N 326.392 4.768 0 1 EJAF COc1ccc(F)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1F 587507634 RPGZAIGDXJAJOY-QGZVFWFLSA-N 344.357 4.559 0 1 EJAF CCc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587603917 SIPIBHWJMWZROH-KNQAVFIVSA-N 346.382 4.658 0 1 EJAF Cc1c(-c2nccn2C)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587627561 CPBYMJRIXLCLAG-UHFFFAOYSA-N 347.262 4.914 0 1 EJAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2ccc3nc(C)ccc3c2[nH]1 587929177 GSTNQHJPNCWKQI-ZHRRBRCNSA-N 343.430 4.873 0 1 EJAF CC[C@@]1(Cc2nc3cc(OC)c(C)cc3[nH]2)CC(=O)c2ccccc2C1 587962222 VXNWHKVEAYBDFC-QFIPXVFZSA-N 348.446 4.648 0 1 EJAF COc1ccc(-c2ccc(-c3ccc(C(=N)N)c(F)c3)s2)cc1 1772602754 XEQZCHURPCKGAW-UHFFFAOYSA-N 326.396 4.514 0 1 EJAF CC(=O)OCC1=CC[C@H]([C@H](C)CCC=C(C)C)[C@H](O)[C@H]2C(C)=CC[C@H]12 2356484118 JGLGOBNZXSIMNJ-IZJVMPCUSA-N 346.511 4.822 0 1 EJAF Cc1nn(C2CCN(Cc3ccccc3)CC2)cc1-c1ccccc1 21390 RFIMVYUKZRXUJB-UHFFFAOYSA-N 331.463 4.696 0 1 EJAF C[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 13540557 OHOZGQXXXVZLBJ-NBOCEFNVSA-N 332.528 4.555 0 1 EJAF CCOc1ccccc1-c1ccc(-c2cc(=O)c3cnccc3[nH]2)cc1 73294310 MVEWARNTEWZBPQ-UHFFFAOYSA-N 342.398 4.656 0 1 EJAF Cc1ccc(CCc2cccc(CCc3ccc(C)cc3)[n+]2C)cc1 95582662 RQRXFAFMANJHHT-UHFFFAOYSA-N 330.495 4.698 0 1 EJAF CCC(CC)Cc1ccc(OC[C@H](C)OC(=O)N(C)C(C)C)cc1 103183474 XISHXFCLWJLQNX-INIZCTEOSA-N 335.488 4.909 0 1 EJAF COC(C)(C)/C1=C\C=C(\C)CC[C@@H]2O[C@@]2(C)CC/C=C(/C(=O)O)CC1 169339433 BNCFPAONXILOEN-NRFKHYNQSA-N 348.483 4.807 0 1 EJAF Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3ccc(O)cc3[nH]2)c1 586880832 CAMUCYYRFHJCFP-UHFFFAOYSA-N 342.398 4.783 0 1 EJAF Cc1ccc(-c2ccc(-c3nc4cc5c(cc4[nH]3)OCCCO5)cc2)o1 586903637 RQWOBAVYVWIFDW-UHFFFAOYSA-N 346.386 4.960 0 1 EJAF Cc1ccc(SCc2nc3cc(Br)ncc3[nH]2)c(C)c1 586963961 SFZPCUOXDCNKBX-UHFFFAOYSA-N 348.269 4.630 0 1 EJAF CSc1ccc2nc(-c3cc(NC(C)=O)ccc3Cl)[nH]c2c1 587051360 WJOYPYCHUZEWJW-UHFFFAOYSA-N 331.828 4.564 0 1 EJAF Clc1ccccc1CCc1nc2c(Cl)cnc(Cl)c2[nH]1 587059766 VQJBPHNDYXZKFE-UHFFFAOYSA-N 326.614 4.703 0 1 EJAF COc1cc(OC)c2[nH]c(C3(Cc4ccc(Cl)cc4)CC3)nc2c1 587074366 UDHSDLSKMCOIPB-UHFFFAOYSA-N 342.826 4.508 0 1 EJAF CC[C@]1(c2ccc(C(C)C)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443748 BQBLHSNUHBTYEL-XMSQKQJNSA-N 336.431 4.872 0 1 EJAF CC(C)=CCC[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600370 BCKQIICQPNVBAI-WIYYLYMNSA-N 338.403 4.859 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@@H]2C(C)(C)C)N1 587817711 AIXGPCVHAZKMIR-JUKMUDQWSA-N 340.280 4.774 0 1 EJAF Cc1ccccc1-c1ccc(Cc2nc3ccc(CO)cc3[nH]2)cc1 587959901 RWXWTGIPUANVAC-UHFFFAOYSA-N 328.415 4.621 0 1 EJAF Cc1nc([C@@H]2c3ccsc3CCN2Cc2ccco2)sc1C 962713944 XPWVCBCTVPHVEW-INIZCTEOSA-N 330.478 4.562 0 1 EJAF COc1ccc2ccc3c(c2c1)C[C@H](N)[C@@H](c1ccccc1Cl)O3 1772583135 LNNFZIBJOVMTKU-AZUAARDMSA-N 339.822 4.505 0 1 EJAF CN1CCCc2cccc(NC(=O)c3ccc(-c4ccccc4)cc3)c21 40568175 URQABIMASAYBOC-UHFFFAOYSA-N 342.442 4.988 0 1 EJAF Cc1ccc(Nc2nccc(Nc3ccc4c(C)n[nH]c4c3)n2)cc1F 45202784 JTCISKOHPYSNOX-UHFFFAOYSA-N 348.385 4.596 0 1 EJAF C[C@H]([C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 118935866 MJGLREGOLPEPID-NMTLLPIGSA-N 346.603 4.923 0 1 EJAF in-vitro CN1[C@H]2CC[C@H]1CC(O[C@@H](c1ccccc1)c1ccccc1F)C2 140112518 FLMFVONYZLSMMT-FIKGOQFSSA-N 325.427 4.557 0 1 EJAF O[C@@H]1CC[C@@H](c2cccnc2Oc2ccc(Nc3ccccn3)cc2)C1 144002732 YTSQJSLXKWSKBB-NVXWUHKLSA-N 347.418 4.641 0 1 EJAF Cc1cccnc1NC(=O)[C@H](C)c1ccc(-c2ccccc2)c(F)c1 210491806 NOGZIKCVDIRZRX-OAHLLOKOSA-N 334.394 4.938 0 1 EJAF Cc1ccc2c(c1)[C@@H]1[C@H](OCC(C)C)c3ccccc3[C@H]1N(C)C2=O 299810193 MSRUBKKSENKSRH-PWRODBHTSA-N 335.447 4.633 0 1 EJAF O=C(Nc1ccc(Br)cc1)c1ccc2cc(O)ccc2c1 299855601 AYIQVIFTOMAYDY-UHFFFAOYSA-N 342.192 4.560 0 1 EJAF CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3ccc(Cl)nc3[nH]2)c1 587051080 ONTPUFQKNOEADF-UHFFFAOYSA-N 349.221 4.526 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1ccccc1F)O2 587384236 CBEXMUABDYTPEK-JOCHJYFZSA-N 347.389 4.625 0 1 EJAF Cc1ccc(-c2n[nH]cc2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1 587527668 UYUAMIBRIKXYOX-IBGZPJMESA-N 348.402 4.563 0 1 EJAF Cc1cc(C)cc(OCc2nc3cccc(OC(F)(F)F)c3[nH]2)c1 587565004 SUNNKFQAGLVDDF-UHFFFAOYSA-N 336.313 4.657 0 1 EJAF CC[C@@H](C)Oc1ccccc1[C@H]1NCCc2c(OC)ccc(Cl)c21 963271543 VLVQIXFVXQDHPG-ZUOKHONESA-N 345.870 4.761 0 1 EJAF CCC[C@H](Nc1cncc(-c2ccc(O)c(OC)c2)n1)c1ccccc1 13976757 KLJGXLQAPDMWTQ-KRWDZBQOSA-N 349.434 4.811 0 1 EJAF O=C(O)CCCc1ccc(NC(=O)CCCC2CCCCC2)cc1 26575656 ZPCYEKNBDYRHAB-UHFFFAOYSA-N 331.456 4.783 0 1 EJAF CC(C)=CC[C@H]1Cc2c(cc(O)c(C(=O)C(C)C)c2O)OC1(C)C 36375028 RAEMOCCSSFZPDB-ZDUSSCGKSA-N 332.440 4.623 0 1 EJAF CC(C)n1c(=S)nc(-c2cccc(F)c2)c2cc3c(cc21)OCO3 39290320 XHVYMYCBNAHLGY-UHFFFAOYSA-N 342.395 4.881 0 1 EJAF CCO[P@@](=O)(Oc1ccc(C(F)(F)F)cc1)N1CCCCC1 72126005 ODIKHTGQVCCYSE-JOCHJYFZSA-N 337.278 4.715 0 1 EJAF CCOc1ccc(-c2cc(N[C@@H](C)CCc3ccccc3)ncn2)cc1 82161896 RFJGPBQVBJQKRJ-KRWDZBQOSA-N 347.462 4.976 0 1 EJAF CCOc1ccccc1CNc1cc(-c2cccc(C)c2C)ncn1 82162280 SNZDOANIFQHUTR-UHFFFAOYSA-N 333.435 4.771 0 1 EJAF CC[C@@H](COc1cccc(C(C)C)c1)OC(=O)NCc1ccccc1 103183743 MXEGDAXVGVVIQU-IBGZPJMESA-N 341.451 4.894 0 1 EJAF CN[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C 152987935 POJWJINBSWQNEL-KUJPYBTHSA-N 330.560 4.501 0 1 EJAF Cc1nn(C)c2nc3ccccc3c(NC34CC5CC(CC(C5)C3)C4)c12 169328734 HOHWIJOBTPMMGW-UHFFFAOYSA-N 346.478 4.811 0 1 EJAF COc1cc(/C=C/c2ccc(O)cc2O)cc(O)c1/C=C/C(C)C 238782400 OMXLSRYQOKVUAO-BZNITXMSSA-N 326.392 4.652 0 1 EJAF Fc1ccc2nc(-c3ccccc3OCc3cscn3)[nH]c2c1F 587029003 DDITTYJDGMPGCY-UHFFFAOYSA-N 343.358 4.544 0 1 EJAF C[C@@H]1CCc2sc(-c3nc4cnc(C(F)(F)F)cc4[nH]3)cc2C1 587033199 HAMGPZVMQBYVHA-MRVPVSSYSA-N 337.370 4.830 0 1 EJAF Cc1cccc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c12 587076396 LRVCPRWMYVUUIF-KRWDZBQOSA-N 325.843 4.862 0 1 EJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3ncc(Cl)c(Cl)c3[nH]2)n1 587080649 RYHCOTBEKMQBDK-ZCFIWIBFSA-N 344.633 4.753 0 1 EJAF Fc1cc(F)c(-c2nc3ccc(Cl)cc3[nH]2)cc1Br 587137751 JHRNRGAUMZCIFR-UHFFFAOYSA-N 343.558 4.924 0 1 EJAF O=C(c1ccccc1)c1ccc2nc(CCc3ccccc3F)[nH]c2c1 587149874 NXBCBLCDUOUKOS-UHFFFAOYSA-N 344.389 4.718 0 1 EJAF CN(C)/C=C(/c1ccc(Cl)cc1)c1cc2c3c(cccc3n1)CC2 587209537 QRDOIRCMJZLIHY-AQTBWJFISA-N 334.850 4.938 0 1 EJAF O=C1c2ccc(O)cc2OC2(CCCCCC2)[C@H]1c1ccc(F)cc1 587356040 YRSYIAMVEGPDMH-IBGZPJMESA-N 340.394 4.983 0 1 EJAF CC(C)c1nc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)co1 587515463 OCQVERZYIMVPBV-FQEVSTJZSA-N 325.408 4.557 0 1 EJAF C[C@@H]1C[C@@H]1c1ncc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1 587535961 QKBIVXPBTOBZGX-PJQXDXOGSA-N 339.460 4.852 0 1 EJAF Cc1[nH]c2c(C(=O)O)cccc2c1Cc1ccc(C(F)(F)F)cc1 587637968 RQZXTLHZPJLKTM-UHFFFAOYSA-N 333.309 4.784 0 1 EJAF COc1ccc([C@@H](c2ccccc2)c2nc3cccc(OC)c3[nH]2)cc1 587937628 QHRBWOZJVDZKAU-HXUWFJFHSA-N 344.414 4.760 0 1 EJAF CCc1ccc(CC)n1CC1CCN(Cc2ccc(F)cc2)CC1 587944924 AUDVDDHADBMNIN-UHFFFAOYSA-N 328.475 4.664 0 1 EJAF CC/C(=C\c1nc2cncc(Br)c2[nH]1)c1ccc(C)cc1 587965677 CQJNETGPMSDCJU-XYOKQWHBSA-N 342.240 4.979 0 1 EJAF C[C@@H]1CN(CCCCc2ccccc2)CCCN1Cc1ccccc1 1772648922 ZRAMBHMSKOXJSM-OAQYLSRUSA-N 336.523 4.606 0 1 EJAF Clc1ccc(Cc2nnc(-c3c[nH]c4c3Cc3ccccc3-4)o2)cc1 1772652136 UKFOQWRFOZNYSD-UHFFFAOYSA-N 347.805 4.880 0 1 EJAF Cc1cc(C(=O)O)ccc1-c1noc(-c2cc3c(C)ccc(C)c3o2)n1 1857550339 MUBBIFQEGNXPNA-UHFFFAOYSA-N 348.358 4.773 0 1 EJAF Cc1nn2c(=O)cc(C3CCCCC3)[nH]c2c1-c1ccc(Cl)cc1 1857579451 MEFJMFSNAFJEAI-UHFFFAOYSA-N 341.842 4.699 0 1 EJAF Clc1ccc(-c2[nH]c3cc(Cl)ccc3c2Cn2cncn2)cc1 1857633558 GFTPJQZQRKDULU-UHFFFAOYSA-N 343.217 4.782 0 1 EJAF CSc1ccc(CN2CC[C@](C)(Oc3ccc(F)cc3)C2)cc1 61903143 UDWBLJUDSKRGRD-IBGZPJMESA-N 331.456 4.591 0 3 EJAF COc1ccc2c(c1CC=C(C)C)O[C@H]1c3ccc(O)cc3OC[C@@H]21 1653285 ZFUZIYGRFSXEIQ-UWJYYQICSA-N 338.403 4.519 0 1 EJAF biogenic,in-vitro C=C1[C@H](C)CC[C@]1(C)c1cc(Br)c(C)cc1OC(C)=O 14560179 YNMYNVFPCZHFBH-QGHHPUGFSA-N 337.257 4.927 0 1 EJAF biogenic C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC=C2c1cc[nH]n1 26986573 COZCGUYKODBSPO-KYRJBTROSA-N 336.479 4.935 0 1 EJAF CN1CCC2(CC1)CN(c1ccccc1F)c1cc(Cl)ccc12 28098286 BSERNWGYMMEPSD-UHFFFAOYSA-N 330.834 4.594 0 1 EJAF CCc1ncnc(N[C@@H](C)c2cc3cccc(OC)c3o2)c1Cl 28887618 LEENCTXHFKUUJE-JTQLQIEISA-N 331.803 4.620 0 1 EJAF COc1cc([C@@H]2Nc3ccccc3-n3c2cc2ccccc23)ccc1O 71341918 BLLFNEMXEWOECV-QFIPXVFZSA-N 342.398 4.860 0 1 EJAF COc1ccc(Nc2nccc3[nH]c(-c4cccc(F)c4)cc23)cc1O 74386895 WLLVLXCXWPQXHC-UHFFFAOYSA-N 349.365 4.827 0 1 EJAF O[C@@H](c1nnc(Nc2cccc(Oc3ccccc3)c2)s1)C1CC1 82078198 KWYKVGMDRQHJJK-MRXNPFEDSA-N 339.420 4.517 0 1 EJAF CCc1[nH]c2nc(Sc3cccnc3)nc(Cl)c2c1C(F)F 95587792 IEIYIJSIDRMOAK-UHFFFAOYSA-N 340.786 4.658 0 1 EJAF CCO/C(O)=C1\C(C)=Nc2nc3ccccc3n2[C@@H]1c1ccccc1 101869194 QWTWYRCZPUSJKB-SELCWUDQSA-N 333.391 4.538 0 1 EJAF O=c1oc(-c2cccc(Cl)c2)cc(O)c1SCc1ccccc1 143038973 ZSQPLRHRRVIWRR-UHFFFAOYSA-N 344.819 4.958 0 1 EJAF CN(C)c1ccc([C@@H](C[C@H](N=O)c2ccncc2)c2ccccn2)cc1 169730234 WROCYBWIVUGGHR-CTNGQTDRSA-N 346.434 4.572 0 1 EJAF Cc1cccc2c1CCc1ccccc1[C@H]2OC1C[C@H]2CC[C@H](C1)N2C 195126645 RKIQFVVDNLFUNH-KHCICDEESA-N 347.502 4.825 0 1 EJAF CC(=O)Oc1cc(C)ccc1[C@]1(C)CC[C@H](C)/C1=C/Br 210897453 VYLWBTALJKKMTN-SGFHWJQMSA-N 337.257 4.887 0 1 EJAF Oc1ccc(C2(c3nc4cc(F)cc(C(F)(F)F)c4[nH]3)CC2)cc1 586896742 WVPUGQVWYQXBPE-UHFFFAOYSA-N 336.288 4.506 0 1 EJAF CC[C@H](Oc1ccccc1Cl)c1nc2cc(OC)cc(OC)c2[nH]1 587062776 VVCMFBXYEPIDQL-AWEZNQCLSA-N 346.814 4.764 0 1 EJAF C[C@H](c1nc2c(F)cnc(Cl)c2[nH]1)c1ccccc1C(F)(F)F 587096571 DAIDDCCXYGMFPL-ZETCQYMHSA-N 343.711 4.921 0 1 EJAF CO[C@@](C(=O)c1coc2ccccc12)(c1ccccc1)C(F)(F)F 587280911 IALBQKXYJXMFFL-QGZVFWFLSA-N 334.293 4.720 0 1 EJAF Fc1cccc(-c2[nH]c3ccc(F)c(Cl)c3c2C2OCCO2)c1 587631269 ZJWNXGYVIZCLQL-UHFFFAOYSA-N 335.737 4.812 0 1 EJAF Cc1[nH]c2cc(F)ccc2c1C(=O)Nc1ccccc1C(F)(F)F 587634101 SDXNMVSSBBPIDA-UHFFFAOYSA-N 336.288 4.887 0 1 EJAF COc1cc(C2(c3nc4ccc5c(c4[nH]3)CCCC5)CC2)ccc1C 587927506 PUQXXTYRQKRTPA-UHFFFAOYSA-N 332.447 4.839 0 1 EJAF Cc1ccc2nc(-c3nc(C)cs3)c(NCc3ccccc3)n2c1 1772584302 FELSIICFBQMEIA-UHFFFAOYSA-N 334.448 4.687 0 1 EJAF C[S@](=O)CCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 2356863760 USSXZFQPZBHOQB-DEOSSOPVSA-N 336.460 4.550 0 1 EJAF CCCN(CCC)CCc1ccc(OCCc2ccccc2)c(O)c1 13795824 MEPUUYBGUVQDIP-UHFFFAOYSA-N 341.495 4.678 0 1 EJAF CNCCS[C@H]1Cc2ccccc2Oc2ccc(SC)cc21 27558190 FNWKNWTUDMPCCI-SFHVURJKSA-N 331.506 4.751 0 1 EJAF C[C@@H](O)CCCCCCCCCCCC[C@H]1CC[C@@H](O)[C@@H](C)N1 34516833 POUWXWGBWYDTMW-YSTOQKLRSA-N 327.553 4.550 0 1 EJAF biogenic,in-vitro CCCCC(CCCC)N1N=C(c2ccccc2Cl)OCC1=O 45484182 USQMMZATFRGGHP-UHFFFAOYSA-N 336.863 4.609 0 1 EJAF CCOc1ccccc1-c1nc(CN[C@H](C)C2CCCCC2)co1 72182378 FVUYYGDTDKWDML-OAHLLOKOSA-N 328.456 4.799 0 1 EJAF COC(=O)c1cc2c(o1)c1ccccc1n2Cc1cccc(Cl)c1 96917740 VJXSTIQVWXBZJU-UHFFFAOYSA-N 339.778 4.876 0 1 EJAF CCCCC[C@H](O)/C=C/[C@H]1[C@@H]2C[C@H](N=N2)[C@@H]1C/C=C\CCCC(=O)O 100787915 XBVVXCYNLAIXKD-ZWAKLXPCSA-N 348.487 4.524 0 1 EJAF O=C(Nc1nsc2ncc(-c3ccccc3)cc12)C1CCCCC1 299820495 HJOXNKDWFWPAIT-UHFFFAOYSA-N 337.448 4.877 0 1 EJAF CC1(C)[C@H]2CC[C@@H](CNc3cc(Oc4ccc(F)cc4)ncn3)[C@H]1C2 299879116 KGMHFRJFDYUMBQ-GRDNDAEWSA-N 341.430 4.892 0 1 EJAF Clc1cc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc2cn1 587032739 OETPPRZUMMMLMB-UHFFFAOYSA-N 340.839 4.619 0 1 EJAF Cc1ccc2c3c(c4c(nc13)-c1cccnc1CC4)-c1ccccc1C2=O 587095844 BUUIAJSBTNZKEY-UHFFFAOYSA-N 348.405 4.915 0 1 EJAF COc1c(F)cc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)cc1F 587135286 YGROHBOCFAPFBW-UHFFFAOYSA-N 329.133 4.824 0 1 EJAF CCC[C@@]1(c2c[nH]c3ccccc23)CC(=O)c2cc(C)cc(N)c2O1 587395741 HGALESVCIGGTOT-NRFANRHFSA-N 334.419 4.719 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1sc4ccccc4c1C)[C@@H](C2)C3=O 587452938 OHRDFWDBFQDTOQ-LIRRHRJNSA-N 336.412 4.707 0 1 EJAF Cc1cc(Cl)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1O 587505140 YJWCJDPOTHZVGH-GOSISDBHSA-N 342.822 4.939 0 1 EJAF C[C@@H]1Cc2cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)ccc2N1C 587516895 GBRQOVITWVFNLV-JLCFBVMHSA-N 347.458 4.653 0 1 EJAF COc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cc1 1772575955 IMKJTBRUBXJYPV-UHFFFAOYSA-N 345.324 4.915 0 1 EJAF FC(F)(F)Oc1cccc(-c2ccc3ncc(-c4ccoc4)n3n2)c1 74386056 FQCBXKPICVHCRV-UHFFFAOYSA-N 345.280 4.555 0 3 EJAF Cc1ccc(O)c(-c2cc(-c3cccc(Br)c3)on2)c1 1662707 CTVJQAGJMUYAOF-UHFFFAOYSA-N 330.181 4.785 0 1 EJAF Cc1ccc2c(c1)c(-c1ccnc3ccccc13)c(C)n2CC(=O)O 3928010 LMGMINBSBGUQCT-UHFFFAOYSA-N 330.387 4.558 0 1 EJAF Fc1ccccc1-c1nc2ccn(Cc3ccc(Cl)cc3)cc-2n1 3937419 YZUXVZDOJDDZFC-UHFFFAOYSA-N 337.785 4.891 0 1 EJAF CSc1sc(C(=N)N)cc1-c1nc(-c2ccccc2)cs1 13437876 HZNLMAXGKJQXSL-UHFFFAOYSA-N 331.491 4.545 0 1 EJAF Cc1ccsc1C(=O)O[C@H](CCN(C)C)c1ccc(Cl)cc1 13684989 FJVVYMOJOPZBRL-OAHLLOKOSA-N 337.872 4.560 0 1 EJAF Fc1ccc(COCC2CCN(CCCc3ccccc3)CC2)cc1 13730121 ONTHZTBOAGDYQX-UHFFFAOYSA-N 341.470 4.687 0 1 EJAF CCSC(=S)SCC(=O)Nc1ccc(Cl)c(Cl)c1 28709972 FWNJMBADFCZOLJ-UHFFFAOYSA-N 340.322 4.703 0 1 EJAF COc1ccc2cc3cc(C(=O)N(C)c4ccccc4)sc3nc2c1 34858493 GPAOPPSGVMUAFN-UHFFFAOYSA-N 348.427 4.735 0 1 EJAF Cc1cc2ncn(-c3ccnc(N[C@@H](C)c4ccccc4)n3)c2cc1C 45254967 VJVGXGCGGBEWGL-INIZCTEOSA-N 343.434 4.605 0 1 EJAF O=C(NCc1cccc(Cl)c1)Nc1cccc(C(F)(F)F)c1F 72114870 XQUCVEUYEWHJMV-UHFFFAOYSA-N 346.711 4.820 0 1 EJAF c1ccc2cc(CN(c3ccc4ccccc4c3)C3CNC3)ccc2c1 299828772 WNGQDNLTBDXLGF-UHFFFAOYSA-N 338.454 4.971 0 1 EJAF CSc1ccc([C@@]2(C(C)C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587408651 CXBJBRUSSRFMFU-FQEVSTJZSA-N 341.476 4.816 0 1 EJAF COc1cc(F)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1F 587503400 GUGSYPLYDVODRO-SFHVURJKSA-N 344.357 4.559 0 1 EJAF COc1cccc(Cc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c1 587930383 HLGRBULWHZWESW-UHFFFAOYSA-N 340.732 4.835 0 1 EJAF CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3cccc(Cl)c32)cn1 653869515 CNMCGHJNYYCEPN-UHFFFAOYSA-N 342.826 4.734 0 1 EJAF Cc1ccccc1[C@@]1(C(F)(F)F)c2ccc(F)cc2C[C@H]2CCCN21 963100666 IQVCDNVSCHJTGK-APWZRJJASA-N 349.371 4.961 0 1 EJAF CC[C@@]1([C@H]2CCOC(C)(C)C2)NCCc2c(Cl)cc(Cl)cc21 963121536 MLXARTLTPOVMQE-SGTLLEGYSA-N 342.310 4.950 0 1 EJAF CC(=O)O[C@@H]1CC[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3C 2356396455 LLEADQQVTIBBHB-QCSDODOMSA-N 346.511 4.776 0 1 EJAF COC(=O)C=C(C)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 2356488867 BNYWADFAGBPZJB-SQBLYHGDSA-N 336.516 4.880 0 1 EJAF Cc1noc(C)c1-c1ccc2ncnc(N[C@H](C)c3ccco3)c2c1 13828607 RPNGDYZFSXTIPK-LLVKDONJSA-N 334.379 4.668 0 3 EJAF CCCCCCC1=NO[C@H](c2ccsc2)[C@H]1C(=O)NCCCC 4214385 IERFYDSFZYIFTN-DLBZAZTESA-N 336.501 4.678 0 1 EJAF CCCC[C@]1(C(=O)O)CCc2c1[nH]c1c(Cl)ccc(Cl)c21 36350380 NDKUXQXILLYKKZ-INIZCTEOSA-N 326.223 4.934 0 1 EJAF CCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccccc1 49111278 FKPYLOWKLOKNKU-UHFFFAOYSA-N 344.462 4.948 0 1 EJAF CCCCN[P@@](=O)(OCC)Oc1ccc(C(F)(F)F)cc1 72124671 RDOBNADAZHANBM-OAQYLSRUSA-N 325.267 4.619 0 1 EJAF CC(C)c1cccc(Nc2nnc([C@H](O)Cc3ccccc3)s2)c1 82078639 CJHBNHNMEIURFL-QGZVFWFLSA-N 339.464 4.681 0 1 EJAF O=C(CCCCN1Cc2ccccc2C1)c1nc2ccccc2s1 84669756 QQMNSBRRJCWJNN-UHFFFAOYSA-N 336.460 4.665 0 1 EJAF C[C@@H](OC(=O)Nc1ccc([C@@H]2CCNC2)cc1)c1ccc(Cl)cc1 117726744 JYGHXVRFZTUPFO-CZUORRHYSA-N 344.842 4.727 0 1 EJAF CN1CC[C@@]23CCCC[C@@H]2[C@H]1Cc1ccc(OCc2ccccc2)cc13 164398086 IFDCSWVGBHHTOK-JRFVFWCSSA-N 347.502 4.954 0 1 EJAF CC(=O)O[C@@H]1C[C@@]23CC[C@@H]4c5ccoc5C=C[C@@]4(C)[C@H]2CC[C@H]1C3 253691506 FVTKMQSBOVZXDA-VPSZPPGDSA-N 326.436 4.928 0 1 EJAF FC(F)(F)Oc1cccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12 586885028 TURAEVBBDFBWJA-GUUCOKDPSA-N 336.357 4.929 0 1 EJAF CCCCOC(=O)c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587098293 WUUVXOOERNKJMM-UHFFFAOYSA-N 345.398 4.712 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](CSc1ccccc1)(C(C)C)O2 587409734 NYTJTMIMTPGCLF-FQEVSTJZSA-N 341.476 4.730 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CCC)(c1ccc(O)cc1)CC2=O 587486447 XSLIDNBCXNDXMC-NRFANRHFSA-N 340.419 4.711 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cnc([C@@H]3C[C@@H]3C)s1)CC2=O 587493852 GYZAAMHHFHYMHT-WNMQOVRZSA-N 343.448 4.631 0 1 EJAF Cc1cccc(OCc2nc3ccc(F)c(Br)c3[nH]2)c1C 587564717 WMERSYJCSDXBBP-UHFFFAOYSA-N 349.203 4.660 0 1 EJAF Cc1ccc2nc(-c3cc(OCc4ccccc4)ccc3O)[nH]c2c1 587783205 ZQNBQJLMFGXQAA-UHFFFAOYSA-N 330.387 4.823 0 1 EJAF C/C=C/[C@]1([C@H](C)CC)N[C@H](C)Cc2cc(Br)c(F)cc21 587811415 FRYKKSNFVXKNJL-GAJGICBBSA-N 340.280 4.940 0 1 EJAF Cc1csc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587846434 HKJUGOLTMHPJJT-VFZGTOFNSA-N 340.261 4.582 0 1 EJAF COc1nc2ccccc2cc1/C=C/c1noc(-c2ccccc2C)n1 653798269 ZMMSPDACOYYSKP-VAWYXSNFSA-N 343.386 4.772 0 1 EJAF C=C(c1ccc(OC(F)F)c(N)c1)c1cc(C)nc2ccccc12 1857636167 AQLDAUKAQCMHJP-UHFFFAOYSA-N 326.346 4.788 0 1 EJAF Cc1cc(C)cc([C@@H](O)c2nc(-c3ccccc3C(F)(F)F)c[nH]2)c1 61926747 HUJFLHUJBQMEEB-QGZVFWFLSA-N 346.352 4.794 0 3 EJAF Brc1cccc(Nc2ncnc3ccc4cc[nH]c4c23)c1 3815093 DRORNTZBMUKMSZ-UHFFFAOYSA-N 339.196 4.617 0 1 EJAF CC[C@@H](c1ccc(Cl)cc1)[C@H](c1ccc(OC)cc1)n1cnnc1 28239051 POLZKOMRJUHSNX-OALUTQOASA-N 341.842 4.723 0 1 EJAF COc1c(C)cnc(CC[C@]2(C)Sc3ccccc3N2C)c1C 29560244 RKBYYJMVDGNSAT-IBGZPJMESA-N 328.481 4.598 0 1 EJAF CC[C@H](C1CC1)n1cc(Cl)nc(Nc2ccc(C)cc2C)c1=O 43080458 JJVYIIRLCMXUQJ-OAHLLOKOSA-N 331.847 4.618 0 1 EJAF CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccccc1Cl 58598971 SEUTWXNTZKAGRO-KRWDZBQOSA-N 333.218 4.691 0 1 EJAF CCCCNc1ncc(-c2nc(C)c(C)o2)c(-c2ccccc2C)n1 82177057 PGUNSBUPFYQSJS-UHFFFAOYSA-N 336.439 4.936 0 1 EJAF C[C@H]1[C@H]2Cc3ccc(Nc4cccnc4)cc3[C@@]1(C)CCN2CC1CC1 100053475 OHSQUTOUXRPUSB-FNVCAUGXSA-N 347.506 4.759 0 1 EJAF Clc1ccc(COC2(c3ccccc3)C[C@@H]3CC[C@@H](C2)N3)cc1 101300577 LOPJUGWAODIQIC-OALUTQOASA-N 327.855 4.667 0 1 EJAF CCOc1cc(Cl)ccc1[C@H]1COC(c2c(F)cccc2F)=N1 103286626 CGXZZYPQYWPZOC-CQSZACIVSA-N 337.753 4.535 0 1 EJAF O[C@]1(C(F)(F)F)c2ccccc2-c2ccc(-c3cccnc3)cc21 143407214 IMVTYHRLLHLGNM-GOSISDBHSA-N 327.305 4.527 0 1 EJAF CCC(=O)[C@H]1[C@H](c2ccc3cc(CC)ccc3c2)C[C@H]2CC[C@H]1N2C 253673358 QOVJLYZOGHRTLX-SRUXOGRHSA-N 335.491 4.948 0 1 EJAF FC(F)(F)Oc1ccc2nc(CCc3cc4ccccc4o3)[nH]c2c1 586903809 OGLXQNAXNHRBON-UHFFFAOYSA-N 346.308 4.993 0 1 EJAF Clc1cc(Cl)c2[nH]c(-c3csc([C@@H]4CCCO4)n3)nc2c1 587017227 SVTMFFQGNYNUNM-NSHDSACASA-N 340.235 4.845 0 1 EJAF Fc1cccc([C@@H]2C[C@H]2c2nc3cc(Cl)nc(Cl)c3[nH]2)c1F 587151817 IXAPVBLBLLKVFA-JGVFFNPUSA-N 340.160 4.814 0 1 EJAF CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2ccccc2[nH]1 587190283 JHCTUVRQTIPBOK-KRWDZBQOSA-N 337.423 4.519 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(F)c(F)c1)CC2=O 587468328 WHGGXRFOTRXKRS-IBGZPJMESA-N 332.346 4.504 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccccc1SC)CC2=O 587494930 ZDZUWFNYNQMKKW-HXUWFJFHSA-N 342.460 4.947 0 1 EJAF CCCC[C@@]1(C(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602767 YRMVOAZJTJFMTR-NQIIRXRSSA-N 340.419 4.939 0 1 EJAF Cc1c(-c2c(C)n(CC(=O)O)c3ccccc23)[nH]c2cccc(F)c12 587635737 MFRYARFJSMBIMD-UHFFFAOYSA-N 336.366 4.630 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C2CCCCC2)N1 587819458 IDEZONUTPDSJBQ-HWPZZCPQSA-N 326.253 4.744 0 1 EJAF CN(C/C=C/c1ccccc1)Cc1ccc([C@@H]2CCCN(C)C2)cc1 653799408 SIODGOMWUPVNAX-PQCQUMGKSA-N 334.507 4.641 0 1 EJAF FC(F)(F)[C@@]1(c2cc[nH]c2)NCCc2cccc(-c3ccccc3)c21 962667806 NAIUGDVVCYXNCG-IBGZPJMESA-N 342.364 4.633 0 1 EJAF CCCOc1ccc([C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)cc1 963112999 YFUISBSSMGMVHG-RXVVDRJESA-N 325.427 4.724 0 1 EJAF COc1cccc2c([C@@H]3NCCc4c(Cl)cc(Cl)cc43)c[nH]c12 963114977 YMNFADJRWOVEGL-QGZVFWFLSA-N 347.245 4.718 0 1 EJAF CC1(C)CCC(=Cc2ccc(Cl)cc2)C[C@@]1(O)Cn1ccnc1 1857592244 DMYSWZSVMPWRKX-LJQANCHMSA-N 330.859 4.561 0 1 EJAF C[C@@H]1CC[C@H](Cc2ccc(-n3cccc3)cc2)N1C(=O)OC(C)(C)C 61921057 NGIJBSOWMLGWIS-VQIMIIECSA-N 340.467 4.808 0 3 EJAF COc1ccc(-c2ccc(C(=O)O)cc2)cc1O[C@H]1C[C@@H]2CC[C@H]1C2 13745194 WONHLGXBIZZDTI-FMEYXAORSA-N 338.403 4.628 0 1 EJAF CCCCCc1cc(O)c2c(c1)O[C@@](C)(CN)[C@@H]1CC=C(C)C[C@@H]21 29227172 GTWVWPZMOZPXKG-LZJOCLMNSA-N 329.484 4.675 0 1 EJAF C=CC1=C(C)[C@@H]2C[C@@H](OC(C)=O)[C@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1 40936900 XPBOSVHDPKPTRS-KINXCBNHSA-N 346.511 4.656 0 1 EJAF O=C(C/C=C/c1ccc(-c2ccccc2)cc1)OC[C@@H]1CCCCO1 84617155 CBSORJVNCVUBFL-BXKJMJEDSA-N 336.431 4.869 0 1 EJAF CCN(/C=C1\C(=O)N(c2cccc(Cl)c2)c2ccccc21)CC 101311965 MCBDPHFNCYYGFP-LGMDPLHJSA-N 326.827 4.701 0 1 EJAF Fc1cc([C@@H](CC2CNC2)Oc2ccc(Cl)cc2)ccc1Cl 299836442 GUVSOKCRWWGAEF-QGZVFWFLSA-N 340.225 4.862 0 1 EJAF CC1(C)COc2c(-c3nc4cc(Cl)c(F)c(F)c4[nH]3)cccc21 586911577 IVQUHUSINPPAOL-UHFFFAOYSA-N 334.753 4.832 0 1 EJAF Clc1cccc(Cl)c1[C@H]1C[C@H]1c1nc2c(Cl)ncnc2[nH]1 587052306 ZZIWYMYCKCOZIY-NKWVEPMBSA-N 339.613 4.584 0 1 EJAF Cc1c(F)ccc2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c12 587120642 RGUFILKIBPWPPE-UHFFFAOYSA-N 334.276 4.573 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCc3c1sc1ccccc31)O2 587414434 MGLYJYZBOFNNTG-OAQYLSRUSA-N 349.455 4.989 0 1 EJAF CC[C@@]1(c2ccc(C(C)C)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443746 BQBLHSNUHBTYEL-GCJKJVERSA-N 336.431 4.872 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(Cl)c(OC)c1)CC2=O 587459264 HINMESRVNDSEEA-KRWDZBQOSA-N 346.810 4.713 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc(C)c(OC)c(C)c1)CC2=O 587482969 SRQIFHLTRAZUHX-IBGZPJMESA-N 340.419 4.677 0 1 EJAF CCC[C@H](C)[C@@]1(CC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598123 AQZMTMKNUOVICG-DHUIEDIVSA-N 340.419 4.939 0 1 EJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1C1CCCCCC1 587603898 QBZQJZNDKUKMNI-GHTZIAJQSA-N 338.403 4.693 0 1 EJAF Cc1c(-c2ccccc2Br)[nH]c2c(C(=O)O)cccc12 587637059 UKZIRGWSBPLEDV-UHFFFAOYSA-N 330.181 4.604 0 1 EJAF Cc1ccc(NC(=O)n2nc3cc2Oc2ccc(F)cc2-3)c(Cl)c1 587874376 XVTSREIQWGJHHT-UHFFFAOYSA-N 343.745 4.837 0 1 EJAF Cc1ccccc1/C=C1\C=C(CCN2CCOCC2)c2ccccc21 1857545865 KGOPQVLVTYEINE-LTGZKZEYSA-N 331.459 4.655 0 1 EJAF N=c1[nH]c(C(=O)c2ccccc2Cl)c(-c2cccc(Cl)c2)s1 1857648343 NIZJNPRNYOVKAL-UHFFFAOYSA-N 349.242 4.760 0 1 EJAF CCCc1cc(-c2ccc3c(c2)COc2c4ccccc4nn2-3)on1 12726694 SHGPJFAJVLXQRD-UHFFFAOYSA-N 331.375 4.525 0 3 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](C)[C@H](O)[C@@H]21 26007491 SUVXTOCRTNYFMQ-FSPMTTQMSA-N 332.484 4.787 0 1 EJAF Nc1sc2c(c1C(=O)c1ccc3c(c1)Cc1ccccc1-3)CCC2 27888560 VCIDGSGOLDAGPN-UHFFFAOYSA-N 331.440 4.621 0 1 EJAF COc1ccc(OC/C(C)=C/C=C/C(C)=C/C(=O)O)c(C(C)(C)C)c1 29560929 QJNPOWDWTDGCKH-ZLLKFVMWSA-N 344.451 4.905 0 1 EJAF Cc1ccccc1SC[C@@H](O)Cn1c2c(c3ccccc31)CCC2 84708830 BDFKXRSCQTWQKS-INIZCTEOSA-N 337.488 4.592 0 1 EJAF CCCn1s/c(=N/c2ccc(Cl)cc2)nc1-c1ccccc1 103190206 QAKPSNXPBIMXCB-HTXNQAPBSA-N 329.856 4.907 0 1 EJAF COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=C[C@@H]3C(=O)C[C@@H]12 238765710 CNGZNZZEFGHYIH-NJJMDDNLSA-N 332.484 4.554 0 1 EJAF COC(=O)C[C@@H](C)CC[C@H]1C(C)=CC[C@H]2C(C)(C)C(=O)CC[C@]12C 238775709 WONSMFXLYXZLQI-WFNJMBFTSA-N 334.500 4.944 0 1 EJAF C[C@]12CC[C@@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)C(c3c[nH]cn3)=CC[C@H]12 253648891 YFXHASVNZFBIDX-OLOCUOQDSA-N 338.495 4.727 0 1 EJAF CCOc1ccccc1-c1nc(CN2CCC[C@H]3CCCC[C@H]32)co1 253652070 VZMUHHYZBAFDQP-VQIMIIECSA-N 340.467 4.895 0 1 EJAF CCCC[C@@H]1CN(c2ccc(Cl)c(C(F)(F)F)c2)CC[C@H]1N 253656012 ONVTUIYGLSRBSW-IAQYHMDHSA-N 334.813 4.703 0 1 EJAF FC(F)(F)c1cccc2[nH]c(-c3ccc(Br)o3)nc12 587008234 RDBIMQQEQVOJKG-UHFFFAOYSA-N 331.091 4.604 0 1 EJAF COc1cc2c3c(c1)O[C@H]([C@@H](CC(C)C)c1ccccc1)[C@@H](C2)C3=O 587443810 BVTIGJCMDMFNEM-NPPFBWRTSA-N 336.431 4.641 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc3ccncc3s1)CC2=O 587494624 LDLNAZDSGQJRAW-INIZCTEOSA-N 339.416 4.661 0 1 EJAF O=C1C[C@H](c2ccc(Cl)nc2Cl)Oc2c1ccc1c2CCCC1 587497064 FHQYFJJPKXVCBU-OAHLLOKOSA-N 348.229 4.974 0 1 EJAF O=C(c1c(-c2ccncc2)[nH]c2cc(Cl)c(F)cc12)C(F)(F)F 587629787 HPUSCAOUILHWNX-UHFFFAOYSA-N 342.679 4.767 0 1 EJAF CC[C@H](C)c1ccc2[nH]c(-c3cccc(F)c3)c(S(C)(=O)=O)c2c1 587642690 PISSOHSBBGFJBM-LBPRGKRZSA-N 345.439 4.891 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C2=CCCCC2)N1 587816454 YKEFIQAYOGAERR-PIGZYNQJSA-N 338.264 4.838 0 1 EJAF COc1cccc(C2(c3nc4ccc(C(C)=O)cc4[nH]3)CCCC2)c1 587931726 DAHFOATUNKPWIG-UHFFFAOYSA-N 334.419 4.634 0 1 EJAF COc1ccc(-c2cccc(-c3nc4cncc(Cl)c4[nH]3)c2)cc1 587934996 KHSDANNXNZXGBZ-UHFFFAOYSA-N 335.794 4.954 0 1 EJAF COc1ccc(C2(c3nc4cc(C)cnc4[nH]3)CC3(CCC3)C2)cc1 587935525 NAUYPGUBMNZRFT-UHFFFAOYSA-N 333.435 4.525 0 1 EJAF COc1cccc2c3c(cnc12)CCN[C@@H]3C12CCC(C)(CC1)CC2 963067122 NNKGPRQIINDDSL-HWELCPFYSA-N 336.479 4.791 0 1 EJAF Fc1ccc(Cl)cc1-c1cc(N=c2cc[nH]cc2)c2cc[nH]c2n1 1857550167 OCAIEQPVLOKCDM-UHFFFAOYSA-N 338.773 4.583 0 1 EJAF CON1C(=O)/C(=C\c2ccc(-c3ccccc3)cc2)c2ccccc21 1857761228 QBWMRLXNRMJHMM-HKWRFOASSA-N 327.383 4.802 0 1 EJAF CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC2CCCC2)c1 2356353401 NEBHAPSDYVWXCR-KRWDZBQOSA-N 348.483 4.547 0 1 EJAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)C(=O)CC[C@@H]4[C@@H]3CC[C@@]2(C)C1 2356534984 MBXPDDMFPRWSTF-DRAFNHJNSA-N 346.511 4.920 0 1 EJAF CCCC[C@H]1O[C@@H](CCc2ccccc2)CC2=C1C(=O)OC(C)(C)O2 199365666 FYHWKGBHYINPGI-DLBZAZTESA-N 344.451 4.531 0 3 EJAF CCCC[C@H](C(=O)N(C)c1ccccc1)[C@@H](O)c1ccc(Cl)cc1 203466784 LEHHNFGHVOUSIR-OALUTQOASA-N 345.870 4.843 0 3 EJAF Cc1nc(N2CCC(Cc3ccccc3)CC2)c2cc(C)sc2n1 6203405 YACLYYGDVRSQQX-UHFFFAOYSA-N 337.492 4.767 0 1 EJAF COc1ccc2nc3n(c2c1)[C@@H](c1c(F)cccc1Cl)SC3 13209730 BMONISGQURZTRR-MRXNPFEDSA-N 334.803 4.631 0 1 EJAF COc1cccc(C=C2c3ccccc3C(=O)c3ccccc32)c1O 13524965 UWLRWVSJLRYZRA-UHFFFAOYSA-N 328.367 4.534 0 1 EJAF Fc1ccc2c(c1)CNc1c(Nc3ccc(Cl)cc3)ncnc1O2 28571196 HMKKVSLBZMBEKD-UHFFFAOYSA-N 342.761 4.731 0 1 EJAF O=Cc1coc2cc(-c3ccc(-c4ccccc4)cc3)ccc2c1=O 43069628 LWZMEMOPULJQIN-UHFFFAOYSA-N 326.351 4.940 0 1 EJAF in-vivo COc1ccc2c(c1)CC[C@@H](Cc1ccccc1C(F)(F)F)C2=O 64459369 POZWQFDHWOZPRT-AWEZNQCLSA-N 334.337 4.702 0 1 EJAF Cc1nc(N)nc2c1c(Sc1ccccc1)cn2Cc1ccccc1 95587234 TVPRMIGRUBENJX-UHFFFAOYSA-N 346.459 4.521 0 1 EJAF C[C@H]1CC/C=C/N(C)C(=O)CCC[C@@H](C)C[C@H](C(C)(C)C)OC1=O 299840910 WRIPSIKIDAUKBP-NRXUCUCMSA-N 337.504 4.543 0 1 EJAF Nc1ccc(-c2ccc3[nH]c(-c4ccc(Cl)cc4)nc3c2)cc1N 587070725 VWBDOAIOGMOUEL-UHFFFAOYSA-N 334.810 4.715 0 1 EJAF Cc1ccc2[nH]c(-c3ccc(-c4ccc(Cl)cc4)nc3O)nc2c1 587077456 YJACZJSPJWBQFK-UHFFFAOYSA-N 335.794 4.959 0 1 EJAF COc1ccc2nc(-c3cc(-c4ccc(F)cc4)n(C)c3C)[nH]c2c1 587165691 ANCPUYXJYCGJOF-UHFFFAOYSA-N 335.382 4.692 0 1 EJAF O=C(Nc1ccccc1)c1ccc(-c2nc3nccc(Cl)c3[nH]2)cc1 587244587 PVPLQLCZDHLQLO-UHFFFAOYSA-N 348.793 4.531 0 1 EJAF CCCOc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1CC 587400487 PXSINGMHWGTGDV-HXUWFJFHSA-N 339.435 4.635 0 1 EJAF O=C1C[C@H](c2cc(F)cc(Cl)c2O)Oc2c1ccc1c2CCCC1 587503992 LNAZZNUNCSAJCS-QGZVFWFLSA-N 346.785 4.770 0 1 EJAF CCCCCn1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)n1 587513502 ATTCSKXHXAUPPI-HXUWFJFHSA-N 338.451 4.659 0 1 EJAF CC(C)(C)c1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccn1 587514871 KUQNDNSGDKUTKC-LJQANCHMSA-N 335.447 4.964 0 1 EJAF Cc1cccnc1[C@]1(C(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587519116 USWZDPWGDNDMQN-JOCHJYFZSA-N 335.447 4.786 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(C(F)(F)F)c(C(=O)c3ccn(C)n3)c2c1 587641253 LUOWLAZMFZQSBE-SNVBAGLBSA-N 349.356 4.665 0 1 EJAF CCC1CCC2(CC1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587820150 YJLVGAHZXULBHG-DLGFLZQMSA-N 340.280 4.918 0 1 EJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2c(Cl)c(Cl)cnc2[nH]1 587928690 AYKRDHQTKIUWAY-BTDLBPIBSA-N 348.233 4.719 0 1 EJAF COc1ccc2c(c1)C[C@@H](c1nc3cc(Cl)cc(F)c3[nH]1)CC2 587938402 UUQLWTKVNJEBRM-NSHDSACASA-N 330.790 4.637 0 1 EJAF CC/C(=C\c1nc2ccc(OCCN(C)C)cc2[nH]1)c1ccc(C)cc1 587968973 XJYFUMSOWYNQGJ-SAPNQHFASA-N 349.478 4.762 0 1 EJAF CN(Cc1ccccc1)Cc1ccc(NC(=O)c2ccccc2)cc1 1857647684 YAWSFCANPYOQHU-UHFFFAOYSA-N 330.431 4.571 0 1 EJAF Oc1cc(Cc2ccccc2)nc2c(Br)cc(Cl)cc12 1911576119 NVLKUUOFZWAKIE-UHFFFAOYSA-N 348.627 4.947 0 1 EJAF Cc1ccc2ccccc2c1[C@@H](O)c1nc(-c2ccc(F)cc2)c[nH]1 61926496 DKSSXSKSHOXHPD-HXUWFJFHSA-N 332.378 4.759 0 3 EJAF CCC(CC)[C@@H](Nc1ccccc1C(C)=O)C(=O)NC1CCCCC1 206051469 AQYKKBIBCQCYOS-HXUWFJFHSA-N 344.499 4.555 0 3 EJAF C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CC[C@@H]4C(=O)CCC[C@@]43CC[C@@H]12 13558979 FJELTNBUNVQQOW-GUBKZFDDSA-N 330.512 4.739 0 1 EJAF CCOC(=O)c1[nH]c2ccccc2c1Sc1cccc(OC)c1 13680297 GIAORKVVXVSTEU-UHFFFAOYSA-N 327.405 4.504 0 1 EJAF OC(c1ccccc1)(c1ccccc1)c1ccc(C(F)(F)F)cc1 27109491 IGWMKZRAYJFAIK-UHFFFAOYSA-N 328.333 4.990 0 1 EJAF Cc1ccc(O)c([C@H](CCN2C[C@@]3(C)C[C@@]3(C)C2)c2ccccc2)c1 28474262 IGDUYYPNRWRNRT-PTUXOGIPSA-N 335.491 4.955 0 1 EJAF Cc1ccc2c(c1)[C@@H]1[C@@H](OCC(C)C)c3ccccc3[C@@H]1N(C)C2=O 28955667 MSRUBKKSENKSRH-ACRUOGEOSA-N 335.447 4.633 0 1 EJAF CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)O[C@@]3(O)CC[C@@]21C)C(C)C 34433756 BQOIBIMGHAKGTD-AHPWNQJOSA-N 346.511 4.859 0 1 EJAF Cc1onc(-c2ccc(F)cc2)c1C(=O)N(C)c1ccc(Cl)cc1 45335789 QDZIQJIECIIMPI-UHFFFAOYSA-N 344.773 4.719 0 1 EJAF Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1cccc(F)c1 45390428 YZUMEQONPJUWMU-UHFFFAOYSA-N 344.773 4.719 0 1 EJAF CCCCCn1c(C(CC)CC)nc2c(NCC(C)C)ncnc21 82178163 XKWNWXGEMMGAIP-UHFFFAOYSA-N 331.508 4.988 0 1 EJAF CCc1ccc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1CC 586880248 WDJOJDSRIGARQD-UHFFFAOYSA-N 330.334 4.676 0 1 EJAF Cc1cc(F)c2nc(C(=O)c3c(Cl)ccc(F)c3Cl)[nH]c2c1 587133439 PYKSRZGIURZCQF-UHFFFAOYSA-N 341.144 4.687 0 1 EJAF Fc1ccc(Br)c2c1-c1nc3cccc4c3c(c1C2)CC4 587212396 HTVXRFIWLLJZAC-UHFFFAOYSA-N 340.195 4.806 0 1 EJAF Cc1cc(Cl)cc2nc([C@H]3CCC[C@H]3NC(=O)OC(C)(C)C)[nH]c12 587232833 BSQKCDSMIYXXAP-QWHCGFSZSA-N 349.862 4.686 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H]([C@](C)(Cl)c1ccccc1)CC2=O 587458554 LDAFXCZSHWXZSO-UYAOXDASSA-N 344.838 4.833 0 1 EJAF O=C1C[C@](c2ccc(F)cc2)(C2CC2)Oc2c1ccc1c2CCCC1 587505243 HYRRVGKICANFPA-JOCHJYFZSA-N 336.406 4.975 0 1 EJAF Oc1ccc(OCc2ccccc2)cc1-c1nc2ccc(F)cc2[nH]1 587781900 FDTXFXRCDSABNK-UHFFFAOYSA-N 334.350 4.654 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc3c(c2)C=C3)N1 587822850 MUDNEDPZDVPHRJ-MLCYQJTMSA-N 344.227 4.696 0 1 EJAF COc1cccc(-c2cc(O)cc(-c3nc4ccc(C)cc4[nH]3)c2)c1 587932381 DKNKAEGBBWSWES-UHFFFAOYSA-N 330.387 4.920 0 1 EJAF CC/C(=C\c1nc2ccc(Br)nc2[nH]1)c1ccc(C)cc1 587965987 FKGREPGUYFJBRF-ZRDIBKRKSA-N 342.240 4.979 0 1 EJAF COc1ccc([C@H](O)c2nc(-c3cc(F)cc(Cl)c3)cs2)cc1 61926935 UJIGEGTYUZNBTF-INIZCTEOSA-N 349.814 4.693 0 3 EJAF Cc1ccccc1-c1nc(NCc2cccnc2)c2ccccc2n1 4258526 XBYBGWQDYMPIFX-UHFFFAOYSA-N 326.403 4.612 0 1 EJAF COc1cc2c(c3c1OC(C)(C)C=C3)O[C@H](c1ccccc1)CC2=O 14618768 NNVQEIPRIPRHHU-KRWDZBQOSA-N 336.387 4.586 0 1 EJAF biogenic,in-vitro CC(C)c1c(O)c2c(c3c1OCO3)[C@]1(C)CCCC(C)(C)[C@@H]1[C@H]2C=O 14719587 WZYATGGRHPWBCT-DRAMBROLSA-N 344.451 4.624 0 1 EJAF biogenic COc1ccc(/C=C2/c3ccccc3C(=O)c3ccsc32)c(O)c1 35080140 OBHLGTMGSBIFCJ-YVLHZVERSA-N 334.396 4.596 0 1 EJAF CN1CCC[C@H]1c1ccc([C@@](O)(c2ccccc2)C2CCCCC2)o1 45259166 MVNBPMNELMRFMU-SIKLNZKXSA-N 339.479 4.863 0 1 EJAF C[C@@H]1C(=O)S[C@@](C)(Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O 169720251 ITHNAPRIESNTPI-BUXKBTBVSA-N 344.863 4.787 0 1 EJAF CC(C)[C@](C)(O)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 586886148 FDEGPUHPDKDWFQ-IBGZPJMESA-N 337.448 4.703 0 1 EJAF Cc1cc(Cl)cc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12 587075091 CGSRZGUKHYLRGL-HNNXBMFYSA-N 346.217 4.795 0 1 EJAF CC(=O)c1ccc2nc([C@@H](C)c3ccccc3C(F)(F)F)[nH]c2c1 587097499 JPAVCMXINBATSD-JTQLQIEISA-N 332.325 4.936 0 1 EJAF CCc1noc(C)c1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587105476 ACQXVSOJRRJSJT-UHFFFAOYSA-N 340.382 4.972 0 1 EJAF Cc1c(C2CCOCC2)nc2cccc3c2c1-c1ccccc1C3=O 587208939 GRBRYFSKTIJIHR-UHFFFAOYSA-N 329.399 4.649 0 1 EJAF COc1cccc2nc(-c3cccc(NC(=O)CC(C)(C)C)c3)[nH]c12 587241753 HRQQGLDXNFBVEF-UHFFFAOYSA-N 337.423 4.613 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(OC)c(C)c1)CC2=O 587477884 KDKVCCAZKYWGHE-OAQYLSRUSA-N 340.419 4.542 0 1 EJAF O=C1C[C@@](c2ccc(F)cc2)(C2CC2)Oc2c1ccc1c2CCCC1 587505245 HYRRVGKICANFPA-QFIPXVFZSA-N 336.406 4.975 0 1 EJAF Cc1[nH]c2cc(F)ccc2c1N1C(=O)c2ccccc2N/C1=C\Cl 587632876 LUMMMQVEPZWYDN-CXUHLZMHSA-N 341.773 4.725 0 1 EJAF Cc1ccc([C@@H]2C[C@H]2C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1 587874939 JTTXHHCRGUVARP-LSDHHAIUSA-N 334.350 4.547 0 1 EJAF CCCOc1cc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2cc1Br 587967023 KFNUGLVZOFXPEJ-QJPTWQEYSA-N 347.256 4.794 0 1 EJAF COc1ccc2c(c1)c(CCN)cn2Cc1ccc(Cl)c(Cl)c1 653785947 VKIKVLZACKCADL-UHFFFAOYSA-N 349.261 4.506 0 1 EJAF COc1ccc(Cl)c([C@@H]2c3c(F)cccc3C[C@@H]3CCCN32)c1 963105252 PMVLQYLWRQSUSX-ORAYPTAESA-N 331.818 4.598 0 1 EJAF CO[C@@H]1OCC2=CCC=C(C)C[C@H](O)[C@H]([C@@H](C)CCC=C(C)C)[C@H]21 2356797239 NRNRQQVQNKEZMS-RKFFNLMFSA-N 334.500 4.631 0 1 EJAF O=C(O)CCCCCC[C@H]1CCC[C@H]1NCCCOc1ccccc1 27991237 PRTRKNSLXJWNHN-AZUAARDMSA-N 347.499 4.639 0 1 EJAF Clc1ccc2c(NCC[C@H]3CCN4CCCC[C@@H]4C3)ccnc2c1 58538174 JEMNRPAYXWDHIM-DOTOQJQBSA-N 343.902 4.955 0 1 EJAF C[C@H]1c2cc(-c3cccc4cc[nH]c34)c(F)c(F)c2NC(C)(C)[C@@H]1O 66098334 FXAJZMRVNZSWPK-APBUJDDRSA-N 342.389 4.782 0 1 EJAF CN[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)NC)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 72127549 OAKAVYAUTSENJX-YDDBCJSBSA-N 344.587 4.761 0 1 EJAF CC(=O)Nc1ccc(Nc2ccccc2-c2ccccc2)c2nonc12 95596378 RAJIDKQXZFEESD-UHFFFAOYSA-N 344.374 4.592 0 1 EJAF CC(C)c1noc([C@@H]2[C@@H](c3ccc(Cl)cc3)C[C@H]3CC[C@H]2N3C)n1 102235960 ZHQNCBQDCXZZPA-QBPKDAKJSA-N 345.874 4.580 0 1 EJAF C1[C@H]2[C@@H]3C[C@H]4[C@@H]5[C@H]6C[C@H]7[C@@H]8[C@H]9C[C@H]%10[C@H]3C58C35[C@@H]([C@H]9C[C@H]7[C@@H]3[C@H]6C[C@H]4[C@H]25)[C@H]1%10 255287570 ZPYAFALRWQDRPH-UHIWNDEPSA-N 342.526 4.555 0 1 EJAF CC(C)(C)OC(=O)C(C)(C)c1nc(-c2ccc(F)c(F)c2)cs1 323712112 VXNIKPDJNAEEIU-UHFFFAOYSA-N 339.407 4.708 0 1 EJAF Oc1ccc(-c2cc(-c3ccccn3)cc(-c3cccc(O)c3)n2)cc1 473136131 XXXPQHIRHDHVJT-UHFFFAOYSA-N 340.382 4.889 0 1 EJAF CCOC(=O)Cc1ccc2nc(-c3c(C)ccc4ccccc34)[nH]c2c1 586884637 VUUBGWMFPMTIDR-UHFFFAOYSA-N 344.414 4.797 0 1 EJAF c1ccc(Oc2ccc3nc([C@@H]4COc5ccccc5O4)[nH]c3c2)cc1 586917235 AWWOFGFFANRPMB-FQEVSTJZSA-N 344.370 4.868 0 1 EJAF Cc1cccc2nc(-c3nc(Br)sc3C3CC3)[nH]c12 587013252 QEVQILHTGBJKBB-UHFFFAOYSA-N 334.242 4.635 0 1 EJAF C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc3cn[nH]c3cc2[nH]1 587113098 JZKQKWJJLPWRHK-JTQLQIEISA-N 344.340 4.804 0 1 EJAF O=C1c2ccc(O)cc2O[C@]2(CCCC[C@@H]2F)[C@H]1c1ccc(F)cc1 587336414 MYCLMWJOPVXCDR-BJLQDIEVSA-N 344.357 4.541 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCSc3cc(C)c(C)cc31)O2 587412869 DFCSIZYFMBNJKG-FQEVSTJZSA-N 339.460 4.551 0 1 EJAF Cn1ccc2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc21 587516960 YJOUJFKELSTMAB-NRFANRHFSA-N 331.415 4.764 0 1 EJAF CCC[C@]1(CC(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599629 GZURNWMUDGYMBE-WIYYLYMNSA-N 340.419 4.939 0 1 EJAF CCC(CC)C[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587818479 HUTZCHOCUHTNGG-YGRLFVJLSA-N 328.269 4.990 0 1 EJAF Cc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C 587818514 IDZTUHXXACVLHJ-XIKOKIGWSA-N 348.259 4.829 0 1 EJAF O=C(c1ccc(-c2ccccc2)s1)c1cc(F)c(F)c(O)c1F 1857651331 FFYCIFJLWYAJDJ-UHFFFAOYSA-N 334.318 4.769 0 1 EJAF CC=Cc1cc(OC)c2c(c1)[C@H](C)[C@@H](Oc1ccccc1OC)O2 2356453874 PEGLZRLHZCPVDH-RBZFPXEDSA-N 326.392 4.638 0 1 EJAF Cc1cccc(Nc2nnc(Cc3ccncc3)c3ccccc23)c1 17398 UTBZTQCKLUFYTQ-UHFFFAOYSA-N 326.403 4.668 0 1 EJAF CN(C(=O)c1ccccc1)N1c2ccccc2CCc2ccccc21 478450 ZVILPJVPEUPYDG-UHFFFAOYSA-N 328.415 4.611 0 1 EJAF biogenic CCN(CC)CCCC[C@@H](C)Nc1nc(C)nc2cc(Cl)ccc12 5470923 YMVURRIQICYWDG-CQSZACIVSA-N 348.922 4.904 0 1 EJAF biogenic CCCCN(CCCC)c1nc(=O)cc(-c2ccc(Cl)cc2)o1 5792721 DNPNLRAXHJVQNL-UHFFFAOYSA-N 334.847 4.762 0 1 EJAF CSc1ccc(/C=C2/C=C(CC(=O)O)c3cc(F)ccc32)cc1 43075511 NEQPIGQSLNSVDO-JYRVWZFOSA-N 326.392 4.960 0 1 EJAF in-vivo Cc1c(-c2ccnc(N)n2)sc2ccc(Nc3cccc(O)c3)cc12 49047253 RMEFKNZZHDCHGF-UHFFFAOYSA-N 348.431 4.698 0 1 EJAF CO[C@@]1(C)C[C@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@H]1C3 85956413 VYVVNCBNYVCVGC-KDSIWERNSA-N 334.500 4.889 0 1 EJAF in-man FC(F)(F)c1c(CCc2ccccc2)n2c3c(cccc13)OCC2 103256055 FZBIFJDVJQDOQI-UHFFFAOYSA-N 331.337 4.838 0 1 EJAF CN[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 255286651 ZBGNYXYMSKSPSB-ZSSUVMMBSA-N 333.560 4.614 0 1 EJAF Fc1cc(Br)ccc1-c1nc2c(cnc3ccccc32)[nH]1 328542637 JLZNKFZCHYGPFQ-UHFFFAOYSA-N 342.171 4.680 0 1 EJAF CC(C)(C)c1cccc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c12 587043772 MQJVXIKLMNTZOD-UHFFFAOYSA-N 337.448 4.572 0 1 EJAF Cc1cc2nc(C[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]c2cc1C 587205409 QZEGMDQUXQFRRE-INIZCTEOSA-N 345.487 4.662 0 1 EJAF Cc1nc(C)c2c(C)c(-c3cc4c5c(cccc5n3)CC4)sc2n1 587360429 NNUMLUIUJYOSDT-UHFFFAOYSA-N 331.444 4.930 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc3c4c(cccc14)CC3)O2 587406524 SEHRYSMQKDLDEO-FQEVSTJZSA-N 329.399 4.536 0 1 EJAF CCOc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1F 587503468 HBBPIEUOSKSLTN-LJQANCHMSA-N 340.394 4.810 0 1 EJAF O=C1C[C@@H](c2cc(O)ccc2Cl)Oc2c1ccc1c2CCCC1 587510747 ZXRHVCYCDGZUBC-SFHVURJKSA-N 328.795 4.631 0 1 EJAF Cc1nc2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2o1 587522030 CRALYTCOOBDIMG-IBGZPJMESA-N 333.387 4.722 0 1 EJAF COc1ccccc1C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587526380 SPMQDBVUVDEEQO-JOCHJYFZSA-N 336.431 4.541 0 1 EJAF Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)Nc1cccnc1Cl 587627808 CUEYNICYEQXAHS-UHFFFAOYSA-N 338.169 4.570 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(C(F)F)c(C(=O)c3cnn(C)c3C)c2c1 587642419 NLUNXXXGUXPGCK-SNVBAGLBSA-N 345.393 4.892 0 1 EJAF COc1cccc(C)c1-c1nc2ccc(Br)c(C)c2[nH]1 587785474 BBAWOESIYPOZCZ-UHFFFAOYSA-N 331.213 4.618 0 1 EJAF Clc1cccc(-c2csc(Cc3nc4ccccc4[nH]3)n2)c1 587920879 OYQRQFMNZBZDHQ-UHFFFAOYSA-N 325.824 4.931 0 1 EJAF O=C(Nc1cccc([C@H](O)c2ccccc2)c1)c1cc2ccccc2[nH]1 653850189 RVYZYLPGEYDXNK-OAQYLSRUSA-N 342.398 4.502 0 1 EJAF Cc1cccc(CNc2ccc(-c3nc4nc(C)ccc4o3)cc2F)n1 1772623418 WLOYBYFFMGXPIA-UHFFFAOYSA-N 348.381 4.653 0 1 EJAF CC=Cc1cc(OC)c2c(c1)[C@@H](C)[C@H](c1ccc(OC)c(O)c1)O2 2356453047 MKWRZRSZWLGZKK-CWTRNNRKSA-N 326.392 4.680 0 1 EJAF Cc1ccc(NC(=O)Nc2ccc3c(-c4cnco4)c[nH]c3c2)cc1 13534806 NBTHNIACGCVAFB-UHFFFAOYSA-N 332.363 4.775 0 1 EJAF CCCc1cc(CCC)n2nc(SCc3ccc(C)cc3)nc2n1 27421901 MFCHRKYXMFAXFT-UHFFFAOYSA-N 340.496 4.630 0 1 EJAF C[C@@H]1OC[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@H]21 27721303 QKDNPBUJYWWETN-RRAGSXFASA-N 331.544 4.893 0 1 EJAF CC(C)(C)OC(=O)NCc1nc(-c2ccc(-c3ccccc3)cc2)c[nH]1 28891128 JYJLOGAEABLBQF-UHFFFAOYSA-N 349.434 4.768 0 1 EJAF Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccncc3)nnc2c1 35876196 ZJQVYURHZFRKLA-UHFFFAOYSA-N 341.418 4.756 0 1 EJAF S=c1[nH]nc(-c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)[nH]1 40847848 YWOZPMPODRHUNQ-UHFFFAOYSA-N 343.415 4.831 0 1 EJAF Cc1csc(Nc2ncc(Cl)cc2OCc2ccccc2)n1 96284835 ZDMGJDILJHSXTQ-UHFFFAOYSA-N 331.828 4.823 0 1 EJAF O=C(O)c1cc2c(Nc3cccc(Cl)c3)nc3ccccc3n2c1 96923830 NUJGCCPJKOJETF-UHFFFAOYSA-N 337.766 4.583 0 1 EJAF c1ccc2c(c1)[C@@H]1c3scc[n+]3[C@@H]2CC1(c1ccoc1)c1ccoc1 100726776 RBLZIRXRJUTFQI-RTBURBONSA-N 346.431 4.646 0 1 EJAF COc1c2cc(c(O)c1OC)CCC/C=C/CCc1ccc(O)c-2c1 135860514 DERKWAJDBPHDET-ONEGZZNKSA-N 340.419 4.607 0 1 EJAF CCC(=O)[C@H]1[C@@H](c2ccc(CC)c3ccccc23)C[C@@H]2CC[C@@H]1N2C 169367352 BFBVDOLDGWMJFI-HXGJMTJLSA-N 335.491 4.948 0 1 EJAF CC1=C(C(=O)O)C[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)O)[C@H](C)CC[C@@]12C 238785054 UZIPABCOXUVYCL-CJARERABSA-N 334.456 4.661 0 1 EJAF Cc1nnc(-c2ccc(-c3nc4cccnc4n3C3CCCC3)cc2)o1 299830161 WVRLGQUQKADIAZ-UHFFFAOYSA-N 345.406 4.572 0 1 EJAF CCc1ccc(-c2nc3cc(OC)c(C)cc3[nH]2)cc1Br 586977678 PHQAKOAALYRGQS-UHFFFAOYSA-N 345.240 4.872 0 1 EJAF CC(C)(C)c1cccc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c12 587017022 RBZKLIRXFZQKBK-AWEZNQCLSA-N 327.453 4.835 0 1 EJAF Cc1cc2nc([C@@H](C(C)C)N(C)C(=O)OC(C)(C)C)[nH]c2cc1C 587198325 YNWLWNQNXBAZEO-MRXNPFEDSA-N 331.460 4.744 0 1 EJAF COc1ccccc1Nc1ccccc1-c1nc2cncc(C)c2[nH]1 587240340 IJNRAKDTDJIFSR-UHFFFAOYSA-N 330.391 4.686 0 1 EJAF C[C@]1(CCC2CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351586 GRAWISUBGZOHBZ-PZJWPPBQSA-N 340.394 4.839 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)([C@H]1C[C@@H]3C=C[C@H]1C3)O2 587404219 COYDTCRGXCKXCM-YJUYQMCSSA-N 345.442 4.650 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H](C)C[C@@H](c3ccccc3)C1)O2 587406061 DVPAXOWZPLJPQL-LBUQITIBSA-N 335.447 4.885 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(c4ccccc4CC[C@@H]1C(C)C)[C@@H](C2)C3=O 587447177 MSOFUENALODGLY-FHJLPGHOSA-N 348.442 4.557 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(O)c3ccoc3c1)CC2=O 587477353 FWAUATXHEYPZRY-GOSISDBHSA-N 338.359 4.503 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC2C[C@H]3CC1C[C@@H](C2)C3 587478622 GUOKBBKAXDKKIP-WTWDCKBCSA-N 340.463 4.895 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(CC)s1)CC2=O 587495488 RITBLEPDEHMDIS-LJQANCHMSA-N 330.449 4.849 0 1 EJAF Cc1cc(Br)c2[nH]c(C[C@@H]3C[C@H]3c3ccccc3)nc2c1 587959318 LLLGGULISYJLAL-KBPBESRZSA-N 341.252 4.980 0 1 EJAF CC(C)n1nc(-c2ccccc2)cc1[C@@H]1COC2(CCCCC2)O1 1857548293 MDGLMUMEVABAON-IBGZPJMESA-N 326.440 4.879 0 1 EJAF C[C@]12CC[C@@H]3c4cc(-c5cccnc5)c(O)cc4CC[C@H]3[C@@H]1CCC2=O 1857636136 SAAUWMLGQPLWMY-OITUCODZSA-N 347.458 4.879 0 1 EJAF c1ccc2cc(C3(CCn4ccnc4)SCCS3)ccc2c1 27860740 RGNVFBHCMKXUJN-UHFFFAOYSA-N 326.490 4.759 0 1 EJAF COc1cc(Sc2c[nH]c3ccc(Cl)cc23)cc(OC)c1OC 28651297 ZGZCMPHNNGPUKN-UHFFFAOYSA-N 349.839 4.998 0 1 EJAF CCOC(=O)c1cc2ccccc2n1Cc1ccc(C(F)(F)F)cc1 35858143 KIRMBIMJAZHQEF-UHFFFAOYSA-N 347.336 4.885 0 1 EJAF CCOc1cccc(-c2nc(CN[C@@H]3CCc4ccccc43)co2)c1 72181706 HLWWFGVYAXDQNA-HXUWFJFHSA-N 334.419 4.517 0 1 EJAF COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3[nH]nc(C)c32)cc1 100634660 ICYHSBKPGPUABK-QGZVFWFLSA-N 337.423 4.577 0 1 EJAF C[C@@H]1[C@@H]2Cc3ccc(O)c(Cl)c3[C@]1(C)CCN2Cc1ccccc1 100719995 JSDXTXZRFYDVPE-DAESXHAQSA-N 341.882 4.770 0 1 EJAF CN1[C@@H]2CC[C@@H]1CC(Oc1ccc(Cl)cc1)(c1ccccc1)C2 101438043 OIZCTAPSHBXJJZ-QZTJIDSGSA-N 327.855 4.871 0 1 EJAF Cc1ccc(OCC(=O)N(Cc2cccs2)c2ccccc2)cc1 143149712 FDGNGAXJLAMXIJ-UHFFFAOYSA-N 337.444 4.669 0 1 EJAF CC(=O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1 222389704 SFGOTFDIJDKJCK-UHFFFAOYSA-N 340.386 4.638 0 1 EJAF Cc1coc2c1[C@@H](OC(=O)CC(C)C)[C@]1(C)[C@@H](C)CCC[C@H]1C2=O 238765516 XPYNVQSTCNQPNQ-AFHBHXEDSA-N 332.440 4.857 0 1 EJAF Clc1ccc(CN(c2ccc(Cl)c(Cl)c2)C2CNC2)cc1 299829144 ZFASHAXWGYISLR-UHFFFAOYSA-N 341.669 4.625 0 1 EJAF Cc1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1 473137222 WYNWRSWIWXNKLX-CCEZHUSRSA-N 339.394 4.966 0 1 EJAF CC1(C)CCCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586991562 OSAZECFPBKCOBZ-UHFFFAOYSA-N 329.399 4.766 0 1 EJAF Cc1c(Br)cc2nc(COc3ccc(F)cc3)[nH]c2c1C 587168625 JUMCZMHQNROCQR-UHFFFAOYSA-N 349.203 4.660 0 1 EJAF CC(C)(C)OC(=O)N[C@@H](c1nc2ccc(Cl)cc2[nH]1)C1CCCC1 587226090 OQHPBIDSZADZHB-OAHLLOKOSA-N 349.862 4.972 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccc(O)cc3)cc1)O2 587404919 TUGLJBZANHPQIO-NRFANRHFSA-N 345.398 4.656 0 1 EJAF C[C@@]1(c2cc(F)c(F)c(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587505395 MQPLXHKBQRWKDH-FQEVSTJZSA-N 346.348 4.863 0 1 EJAF CC[C@]1([C@@H]2CC2(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587815913 RDSNIDGMHUITBK-OMXAPOSASA-N 340.280 4.774 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(C[C@H]3CC[C@@H](C3)C2)N1 587818938 SXDJZYJWRKSERW-SRVKXCTJSA-N 338.264 4.528 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCC3(CC3)CC2)N1 587819934 XGWFHPGXXZHTHB-LLVKDONJSA-N 338.264 4.672 0 1 EJAF Fc1ccc(-c2ccc3ncc(-c4cccs4)n3n2)cc1Cl 653748702 HKWHQVIFYOEDSZ-UHFFFAOYSA-N 329.787 4.917 0 1 EJAF C[C@@]1(c2cccc(Nc3ccccc3)c2)NCCc2ccc(O)cc21 963342729 SHLUHAFNUUVJQT-QFIPXVFZSA-N 330.431 4.545 0 1 EJAF COC(=O)C=C(C)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@]2(CO)CC[C@H]1C 2356654408 ULRMVTIMDXDHRY-XRULBBBTSA-N 334.500 4.657 0 1 EJAF CCCC(=O)Nc1n[nH]c2ncc(-c3ccc4ccccc4c3)cc12 13489651 ABQLVQSYGVOLAD-UHFFFAOYSA-N 330.391 4.517 0 1 EJAF C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccc(Cl)cc1 13740357 XGYPBFPHEKSIHI-OREJSRFESA-N 341.882 4.770 0 1 EJAF Brc1ccc2c(c1)[C@H]1[C@H]3CCC[C@@H]3[C@@H]2N2CCCC[C@@H]12 26496784 XCQPRABADLVMAZ-ZNIOLIJQSA-N 332.285 4.872 0 1 EJAF Cc1cccc2nc(-c3ccccc3Oc3ccccc3)oc(=O)c12 43021707 CUQZYUAABIQJAI-UHFFFAOYSA-N 329.355 4.956 0 1 EJAF c1ccc2c(-c3cnc(NCc4ccc5c(c4)OCO5)[nH]3)cccc2c1 72106134 WGKXDCYJWXUURD-UHFFFAOYSA-N 343.386 4.571 0 1 EJAF C[C@]1(Cc2ccccc2)COc2ccc(C(=O)NC3CCCCC3)cc21 202671491 KVZKCJVVRRGBKA-QHCPKHFHSA-N 349.474 4.642 0 1 EJAF CN(C(=O)c1ccccc1)c1nc(-c2ccccc2Cl)cs1 207473320 TUSVMFXWKWNEOC-UHFFFAOYSA-N 328.824 4.740 0 1 EJAF Clc1cnc(Cl)c2[nH]c([C@H]3C[C@@]34CCc3ccccc34)nc12 586886435 PQALLMIFFNVXGM-PIGZYNQJSA-N 330.218 4.636 0 1 EJAF CCc1ccc(-c2nc3cncc(Cl)c3[nH]2)cc1Br 586977747 RJHYWMQDJMZTSS-UHFFFAOYSA-N 336.620 4.603 0 1 EJAF FC(F)(F)Oc1cccc2nc([C@H]3Cc4ccccc4S3)[nH]c12 587042013 GRRGPSRUGUSWGD-CYBMUJFWSA-N 336.338 4.851 0 1 EJAF COc1c(Cl)cc(Cl)c(OC)c1-c1nc2cccc(F)c2[nH]1 587044893 VTIBHUHSCNJJQJ-UHFFFAOYSA-N 341.169 4.693 0 1 EJAF COc1c(F)ccc(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)c1N 587132554 DDKBGJZXGHVQIF-UHFFFAOYSA-N 349.365 4.752 0 1 EJAF CC(=O)[C@@H](SCc1ccccc1)c1cc2c3c(cccc3n1)CC2 587216841 OJTKZJIKLJSTAN-OAQYLSRUSA-N 333.456 4.897 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(C(F)F)cc1)CC2=O 587465336 HOHQIYAGZXRCFG-KRWDZBQOSA-N 332.346 4.989 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OC(C)C)cc1)CC2=O 587485350 VOGMRHLPIQLNQD-FQEVSTJZSA-N 340.419 4.838 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCCc3sccc31)CC2=O 587496758 UDPQZSGCPIGSNR-LJQANCHMSA-N 328.433 4.603 0 1 EJAF c1ccc(Cc2cc3c(s2)CCN2Cc4ccccc4C[C@@H]32)cc1 1857749585 SQJVKGLOFIISGA-NRFANRHFSA-N 331.484 4.994 0 1 EJAF Cc1cccc(Cl)c1Nc1nc2ccc(F)cc2n2cncc12 13860306 JPYHOUWFAQHREI-UHFFFAOYSA-N 326.762 4.727 0 1 EJAF CC(C)(C)c1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1 49111015 VDNWHLNMZRYNKW-UHFFFAOYSA-N 348.446 4.858 0 1 EJAF Cc1cc2c(cc1C)C[C@@](CCN(C)C)(c1ccc(Cl)cc1)OC2 53226579 CKAYIZBXWANCAU-NRFANRHFSA-N 343.898 4.877 0 1 EJAF Fc1c(Br)ccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12 586886075 ZKWVTDDQIFIPOB-IJZKUYQOSA-N 349.247 4.932 0 1 EJAF O[C@@H]1C[C@@H](c2nc3ccc(Oc4ccccc4)cc3[nH]2)c2ccccc21 586903852 QMVOAIDSICUVNF-WIYYLYMNSA-N 342.398 4.924 0 1 EJAF CC[C@H]1OCCC[C@H]1c1nc2cccc(OCc3ccccc3)c2[nH]1 586910589 IQTYHMLUBBBNOJ-SJLPKXTDSA-N 336.435 4.815 0 1 EJAF Cc1cccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)n1 586988372 QHODKVVJKYDQCN-UHFFFAOYSA-N 338.366 4.522 0 1 EJAF Fc1c(Cl)cc2nc([C@@H]3SCCc4sccc43)[nH]c2c1F 587036602 HCJWWOVPJBUIJW-CYBMUJFWSA-N 342.823 4.935 0 1 EJAF C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2ccnc(Cl)c2[nH]1 587071031 ZRQYWOWSJQYRQW-VIFPVBQESA-N 334.206 4.641 0 1 EJAF Cc1ccc(C)c2[nH]c([C@@H](N)Cc3c[nH]c4cc(Cl)ccc34)nc12 587080625 RIXXFBQAIYMCAU-HNNXBMFYSA-N 338.842 4.557 0 1 EJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3cc(Br)c(F)cc3[nH]2)c1 587160311 AQJFNYBLJFUOGK-QWRGUYRKSA-N 349.178 4.875 0 1 EJAF CC(C)(C)c1ccc2nc(C[C@H](N)c3cccc4ccccc34)[nH]c2n1 587258813 SYYWGVGUUNKVRV-KRWDZBQOSA-N 344.462 4.651 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(c1ccc(C)c4ccccc14)[C@@H](C2)C3=O 587446135 UPQUHANTERFBNJ-WMZHIEFXSA-N 344.410 4.820 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cn(C)c3ccccc13)CC2=O 587475684 NKKBXORXIUTVJO-HXUWFJFHSA-N 335.403 4.543 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc3ccccc3o1)CC2=O 587486025 WMCGTUFZSBZBKQ-OAQYLSRUSA-N 336.387 4.972 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(C)c3ncccc13)CC2=O 587490929 QAWBNEYVZISAKN-FQEVSTJZSA-N 347.414 4.908 0 1 EJAF CCC1(CC)[C@H](OC)[C@H](C)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587522576 JAOKMRMEVZIUKW-OTPBECDQSA-N 342.479 4.741 0 1 EJAF CCC[C@H](C)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601320 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332.440 4.575 0 1 EJAF CCc1nc2ccc(C)cc2n1CCCCNc1ccc(OC)cc1 1857761701 HBSZBUCCSYSBIA-UHFFFAOYSA-N 337.467 4.808 0 1 EJAF CC1=Nc2ccccc2/C1=C1/CSC(Nc2cccc(C)c2)=NN1 136911960 KROZQNIMQIBEST-ZCXUNETKSA-N 334.448 4.532 0 3 EJAF C[C@@H](C1=C(CCN(C)C)Cc2cc(Cl)ccc21)c1ccccn1 13493466 RPUXCIYWJSVFFV-CQSZACIVSA-N 326.871 4.800 0 1 EJAF CCCCC[C@@H](O)c1cccc(OCc2cccc(CC(=O)O)c2)c1 25987908 HMAHREBMXPXEPY-HXUWFJFHSA-N 342.435 4.506 0 1 EJAF Cc1cccc(NN2C(S)=N[C@H](C(C)C)[C@@H]2c2ccccc2)c1 29323121 WHAXYLRYHLIYSU-MSOLQXFVSA-N 325.481 4.689 0 1 EJAF CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H](N)[C@@](C)(CC[C@@H]21)C3 40894476 LUSCIWPNMAKTHY-TXBWYJBJSA-N 347.543 4.680 0 1 EJAF Cc1cccc(Cn2c(C(C)(C)N)nc3cc(Cl)c(Cl)cc32)c1 72118615 XAAVILIEWMKVDD-UHFFFAOYSA-N 348.277 4.894 0 1 EJAF CC1(C)[C@H]2CC[C@H](CNc3cc(Oc4ccccc4F)ncn3)[C@@H]1C2 82067373 IHOMJDPSZMCNKG-ILXRZTDVSA-N 341.430 4.892 0 1 EJAF CCC(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1O 169344752 DMDUQWVKHMKQIY-UHFFFAOYSA-N 325.191 4.871 0 1 EJAF COc1cc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1C 586896783 PNTLHKDYDFNGEL-UHFFFAOYSA-N 330.387 4.920 0 1 EJAF CC(C)(C)c1ccc2nc([C@@H](CN)Cc3ccc(Cl)cc3)[nH]c2c1 587069330 IUTATFQXHSAJTQ-CQSZACIVSA-N 341.886 4.799 0 1 EJAF Cc1cc2nc(-c3cnn(-c4ccc(Cl)cc4)c3C)[nH]c2cc1C 587075908 OITMVFALDMZYBA-UHFFFAOYSA-N 336.826 4.994 0 1 EJAF Cc1c(Cl)ccc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12 587076055 HJRQCBKAXOWPHG-OAHLLOKOSA-N 346.217 4.795 0 1 EJAF Fc1cc(C(F)(F)F)ccc1-c1nc2ccc3ncccc3c2[nH]1 587109482 LKQORZHWDHVOBB-UHFFFAOYSA-N 331.272 4.936 0 1 EJAF Oc1c(F)cc(F)cc1-c1nc2ccc(SC(F)(F)F)cc2[nH]1 587134689 VKKFQJZCFWLVRX-UHFFFAOYSA-N 346.280 4.826 0 1 EJAF CC[C@@H](Oc1ccccc1F)c1nc2c(Cl)cnc(Cl)c2[nH]1 587156594 WZVCTFOOSZGCCI-SNVBAGLBSA-N 340.185 4.934 0 1 EJAF CC(C)(C)c1cccc2nc(-c3cnc4c(F)cccc4c3N)[nH]c12 587176926 WCWGUEMBSXIVHW-UHFFFAOYSA-N 334.398 4.797 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc3scnc3c1)CC2=O 587492514 AKZFXVJKYROCPL-KRWDZBQOSA-N 339.416 4.661 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cnc(C(C)C)s1)CC2=O 587493306 DNNYQGQCODCZFN-OAHLLOKOSA-N 331.437 4.631 0 1 EJAF C[C@@]1(c2ncc(Cl)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587502968 JIGJDSACLLOLEY-IBGZPJMESA-N 345.801 4.634 0 1 EJAF CC[C@H](C)c1ccc2[nH]c(-c3cnn(C)c3C)c(C(=O)C(F)F)c2c1 587641919 KSCCMIWXKVQUFS-JTQLQIEISA-N 345.393 4.838 0 1 EJAF CCC1CCC2(CC1)N[C@H](C)Cc1cc(Br)c(F)cc12 587817062 HTNXXXQCKFVHFD-ZBFVHZJFSA-N 340.280 4.918 0 1 EJAF Cc1sc2c(c1C)CCN[C@]2(CCc1ccc(F)cc1)C1CC1 963029332 RLQACLQCRXHLNS-HXUWFJFHSA-N 329.484 4.888 0 1 EJAF CN(C/C=C/c1cccc2ccccc12)Cc1ccc2c(c1)CCO2 1772641090 UBDLGYLNZKLALZ-WEVVVXLNSA-N 329.443 4.920 0 1 EJAF Cc1cc(C)c2c(N)c(C(=O)c3ccc(F)c(Cl)c3)sc2n1 1857612368 VTNAPSAGJDJIOU-UHFFFAOYSA-N 334.803 4.519 0 1 EJAF c1ccc2c(OCCNCCCc3c[nH]c4ccccc34)cccc2c1 13581096 LTMYWNLLSXEOLG-UHFFFAOYSA-N 344.458 4.922 0 1 EJAF COc1cccc2c1C[C@H](CN1CCC(Cc3ccccc3)CC1)CC2 13607255 PGALYKJJGGBYSX-OAQYLSRUSA-N 349.518 4.755 0 1 EJAF COc1cc(O)cc(/C=C/c2ccccc2)c1Cc1ccc(O)cc1 14504151 DUQJBBKYMADWET-JXMROGBWSA-N 332.399 4.868 0 1 EJAF CCCCN(Cc1ccccc1)C(=O)Nc1cc(Cl)ccc1O 26401831 SKHDGQNYRXQHAT-UHFFFAOYSA-N 332.831 4.880 0 1 EJAF C[C@H]1CN=C2N1C[C@H](C1CCCCC1)N2CCCC1CCCCC1 27211778 YZZYEJCCPKEQMT-FXAWDEMLSA-N 331.548 4.672 0 1 EJAF COc1ccc([C@@H]2CC[C@@H](OCCCc3ccccc3)O2)cc1OC 29253758 GJQKOZCINDLPAN-RXVVDRJESA-N 342.435 4.531 0 1 EJAF CC[C@@H](c1ccccc1)[C@H]1C(=O)CC2(CCCCCCC2)OC1=O 58508788 ZDZOOCJCLUVXBL-HKUYNNGSSA-N 328.452 4.796 0 1 EJAF Cc1ccccc1-c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1 95595506 FTYUGIQCLGYMCI-NRFANRHFSA-N 332.399 4.737 0 1 EJAF CC(=O)O[C@@H]1C2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)CO)[C@H]2CC[C@H]1C(C)C 238765894 YXDQUVQJILFBLK-HPMPOATDSA-N 348.527 4.735 0 1 EJAF N[C@@]1(c2ccc3ccccc3c2)C[C@@H]1c1cccc(Br)c1 299853526 MDWIPEDOGYFSLP-RTBURBONSA-N 338.248 4.944 0 1 EJAF C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc3cn[nH]c3cc2[nH]1 587113102 JZKQKWJJLPWRHK-SNVBAGLBSA-N 344.340 4.804 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3cc(N(C)C)ccc3c1)O2 587385103 BMSZYCZHJRRCDZ-OAQYLSRUSA-N 346.430 4.503 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ncc(-c3ccc(C)c(C)c3)o1)O2 587394707 ZFWSZMIGMZYIQV-SFHVURJKSA-N 348.402 4.556 0 1 EJAF O=C1C[C@@]2(Cc3cccc(Cl)c3C2)Oc2c1ccc1c2CCCC1 587497085 FLFXDTSZNYWVOZ-NRFANRHFSA-N 338.834 4.722 0 1 EJAF C[C@@]1(c2ncc(Cl)s2)CC(=O)c2ccc3c(c2O1)CCCC3 587536175 SZTACFIQKCHFPT-KRWDZBQOSA-N 333.840 4.556 0 1 EJAF COc1cc(C)c(O)n1-c1ccc(Oc2ccc(F)cc2)c(F)c1 587946381 XFJWSTJXFLRITJ-UHFFFAOYSA-N 331.318 4.570 0 1 EJAF COc1ccc2c(c1)[C@H](c1ccc(F)c(F)c1Cl)N[C@@H]1CC[C@H]21 962990172 BETQUUUXWZGJRS-MZKGEVEHSA-N 335.781 4.565 0 1 EJAF COc1ccc(C(=O)Nc2cccc(Oc3ccc(O)cc3)c2C)cc1 1857635538 XRUUDYGUCIIIJU-UHFFFAOYSA-N 349.386 4.754 0 1 EJAF CCCC(=O)c1c(O)cc(OC)c2c1O[C@@]1(C=C[C@H](C(C)C)CC1)C2 2356473792 QDQUUUMCGVDDSV-LHSJRXKWSA-N 344.451 4.680 0 1 EJAF CC(=C[C@@H](O)C[C@](C)(O)CCCc1ccoc1)CC=Cc1ccoc1 2356682917 ANFXHQVLQPXUBX-NHCUHLMSSA-N 344.451 4.747 0 1 EJAF Clc1ccc([C@@H](OCCCc2c[nH]cn2)c2ccccc2)cc1 26147865 YPFFNZDVUGNNDQ-IBGZPJMESA-N 326.827 4.802 0 1 EJAF Nc1[nH]nc2cccc(-c3ccc(NC(=O)Nc4ccsc4)cc3)c12 28604290 OPVYNMNWPXOEJX-UHFFFAOYSA-N 349.419 4.518 0 1 EJAF O=S(=O)(Nc1cccs1)c1ccc(-c2ccc(Cl)cc2)cc1 43022897 VLHQDFRXDXPKGX-UHFFFAOYSA-N 349.864 4.869 0 1 EJAF CCOc1cccc(-c2nc(CN[C@H](C)c3ccc(C)cc3)co2)c1 72182854 SZMGDAZGBWXQGM-MRXNPFEDSA-N 336.435 4.900 0 1 EJAF CN1[C@H]2CC[C@@H]1C[C@H](O[C@H](c1ccc(F)cc1)c1cccc(F)c1)C2 100834230 MIJCRUAXIVIMFX-IVAOSVALSA-N 343.417 4.696 0 1 EJAF COc1ccc2c(c1)[C@H]1c3cc(OC)ccc3[C@H](C2)N(CC2CC2)[C@@H]1C 473245003 RWIGZHCGPVQFKZ-ILFDSTAHSA-N 349.474 4.547 0 1 EJAF CC[C@H]1CC(=O)Cc2nc3c(C)ccc4c3c(c21)-c1ccccc1C4=O 587101851 WMXCNQPQAQRXMG-ZDUSSCGKSA-N 341.410 4.764 0 1 EJAF Cc1c2c(nc3ccc(N4CCC[C@@H](C)C4)cc13)-c1c(N)cccc1C2 587211327 CRVJPEARLQOSNQ-CQSZACIVSA-N 343.474 4.933 0 1 EJAF CCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1 587524400 NUCAWEKWMOIJTB-OAQYLSRUSA-N 336.431 4.979 0 1 EJAF O=C1C[C@@H](c2ccnc3ccccc23)Oc2c1ccc1c2CCCC1 587527786 UUXBHORMISBHFV-NRFANRHFSA-N 329.399 4.820 0 1 EJAF c1ccc(-c2nnn3c2NC2=C(CCCC2)[C@H]3c2ccccc2)cc1 6041811 TTZZJPJIRUQZNU-HXUWFJFHSA-N 328.419 4.788 0 1 EJAF COc1c(C)cnc(CC[C@]2(C)Nc3cc(F)ccc3S2)c1C 29564664 BGPANZCANVQEPT-GOSISDBHSA-N 332.444 4.713 0 1 EJAF CC(C)c1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12 40404470 MKRNFARKVGJOOC-UHFFFAOYSA-N 349.463 4.550 0 1 EJAF C=C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34C=CCO4)[C@H]12 43206354 HLAUTXJGHQLNRA-NLQREHEDSA-N 338.491 4.866 0 1 EJAF CC[C@@H](C)Nc1ncc(-c2nc(C)c(C)s2)c(-c2ccco2)n1 82166122 SLDYOAZCPGECCN-SNVBAGLBSA-N 328.441 4.687 0 1 EJAF Clc1cccc(Oc2cncc(C3=C[C@H]4CNC[C@@H](C3)C4)c2)c1 95572322 SJGHGXWQPNNDCN-UONOGXRCSA-N 326.827 4.540 0 1 EJAF Cc1ccccc1N1CCN(Cc2ccccc2-c2ccccc2)CC1 96910017 GCBOCWXJTQDYBL-UHFFFAOYSA-N 342.486 4.984 0 1 EJAF CC(C)c1ccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)cc1 114337299 SYMSBEWTPUJRTA-OAQYLSRUSA-N 348.494 4.763 0 1 EJAF CN1C[C@@H](c2ccc(Cl)cc2)C=C2c3cccc4c3[C@@H](CN4)C[C@H]21 169317799 GJLNCXISLAAFBD-QEEYODRMSA-N 336.866 4.734 0 1 EJAF OC(c1ccc(-c2cccs2)cc1)(C(F)(F)F)C(F)(F)F 299837771 KRGKTAXURNFQII-UHFFFAOYSA-N 326.261 4.727 0 1 EJAF Cc1ccc([C@H](C)[C@H](O)c2nc3cc(Cl)c(F)c(F)c3[nH]2)cc1 586886620 FRLLZFPQPOGHLN-FVMDXXJSSA-N 336.769 4.640 0 1 EJAF Oc1c(-c2nc3c(Cl)cnc(Cl)c3[nH]2)ccc2c1CCCC2 586898681 SORWWWICXMXOLS-UHFFFAOYSA-N 334.206 4.516 0 1 EJAF c1ccc(Cc2ncc(-c3nc4ccc5ncccc5c4[nH]3)s2)cc1 587020975 FLVNBUFNYADXQK-UHFFFAOYSA-N 342.427 4.825 0 1 EJAF Cc1c(-c2ccc(Br)cc2O)nc2cccc3c2c1CC3 587208155 MHMXSBOCEYANMV-UHFFFAOYSA-N 340.220 4.777 0 1 EJAF COc1cc(C(=O)c2coc3ccc(Cl)cc23)cc(OC)c1C 587275941 ICUYKPBWHFVBIJ-UHFFFAOYSA-N 330.767 4.643 0 1 EJAF O=C1c2ccc(O)cc2OC2(CCC(F)CC2)[C@@H]1c1ccc(F)cc1 587333016 FHIUTXLAJDZQGZ-RPLTXICNSA-N 344.357 4.541 0 1 EJAF CSc1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c(Cl)c1 587411344 SUTWZFULFMQJEL-SFHVURJKSA-N 347.867 4.833 0 1 EJAF CO[C@H](c1ccccc1)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587523057 MSDLPUHIEVYVCY-YADHBBJMSA-N 336.431 4.677 0 1 EJAF CCC/C=C\[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587815516 NGNIFOLZLUIISB-DUOSWKNWSA-N 326.253 4.694 0 1 EJAF C[C@@H]1CC(C)(C)[C@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587818415 CZVBCNJWTCOMFP-CZIZLABSSA-N 340.280 4.774 0 1 EJAF CC/C=C\CC[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587818571 IRYREKFTXYPGRH-JAEBMBRNSA-N 326.253 4.910 0 1 EJAF CCC1=C[C@@]2(CCC1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587819598 VLLLNIAMUISYNR-APPDUMDISA-N 338.264 4.838 0 1 EJAF CC/C=C\CC[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587821948 YXGSAWLPVAXNRY-RRBDNODLSA-N 326.253 4.910 0 1 EJAF COC=Cc1cc(OC)c2c(c1)[C@@H](C)[C@@H](c1ccc(OC)c(C)c1)O2 2356529753 QZAHBLCOKNOTJV-VLIAUNLRSA-N 340.419 4.867 0 1 EJAF COC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccc(OC)cc1 13585518 RTADDFVCAYIBBI-UHFFFAOYSA-N 347.823 4.768 0 1 EJAF CC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@H]2[C@H](OC(=O)c2ccccc2)C1 14956315 YOLDXKHOBUWSGX-KIZRIRGWSA-N 342.479 4.756 0 1 EJAF biogenic O=C(CCc1ccc(OCc2ccccc2)cc1)c1ccccc1O 28713580 VSYQLGMPGGLIRU-UHFFFAOYSA-N 332.399 4.787 0 1 EJAF Clc1ccc(Sc2ccnc(-c3ccccn3)n2)cc1Cl 36422933 OHXDZMRKYJSXLE-UHFFFAOYSA-N 334.231 4.997 0 1 EJAF CCCCc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1 40955649 FMQFSFLVOHJYEU-UHFFFAOYSA-N 348.874 4.573 0 1 EJAF CCOc1ccccc1-c1nc(CN[C@@H](C)c2ccc(C)cc2)co1 72183432 OHAUFCGJZQSWJV-INIZCTEOSA-N 336.435 4.900 0 1 EJAF Clc1ccc2c(c1)[C@@H](c1ccccc1Cl)NCc1cncnc1-2 95613413 DQNMSAQIDFHJEZ-GOSISDBHSA-N 342.229 4.643 0 1 EJAF Cc1ccc(F)cc1-c1ccc2cc(NC(=O)[C@H]3C[C@@H]3F)ncc2c1 144423350 IWFDVJZHUXISJH-ROUUACIJSA-N 338.357 4.646 0 1 EJAF C[C@H](c1ccccc1)N(C)c1ncnc2sc(Br)cc12 299868009 ZDTSWBHPPNUNJJ-SNVBAGLBSA-N 348.269 4.651 0 1 EJAF COc1cc2nc(-c3c[nH]cc3-c3csc(C)n3)[nH]c2cc1Cl 587020737 DTMANENHILBDRD-UHFFFAOYSA-N 344.827 4.652 0 1 EJAF CCc1ccc2nc([C@H](NC(=O)OC(C)(C)C)C3CCCC3)[nH]c2c1 587225612 MYIODNMDQRFVKV-QGZVFWFLSA-N 343.471 4.881 0 1 EJAF COc1ccccc1Nc1ccccc1-c1nc2c(C)nccc2[nH]1 587240401 JNRSNLSWISHZTE-UHFFFAOYSA-N 330.391 4.686 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc3ncsc3c1)CC2=O 587496825 VDJJSCDVSSGEPY-KRWDZBQOSA-N 339.416 4.661 0 1 EJAF O=C1C[C@@H](c2ccc(Cl)c(O)c2)Oc2c1ccc1c2CCCC1 587508872 UNHPWLVORIGQFQ-SFHVURJKSA-N 328.795 4.631 0 1 EJAF Cc1c(-c2cc(C(F)(F)F)ccc2F)[nH]c2c(C(=O)O)cccc12 587638440 YBGLVKHVAZFZPF-UHFFFAOYSA-N 337.272 4.999 0 1 EJAF CCc1ccccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587821989 ZCTXEYCROVCGOA-ADLMAVQZSA-N 348.259 4.774 0 1 EJAF COc1nc2ccccc2cc1/C=C/c1noc(-c2ccc(C)cc2)n1 653808319 FGVQAOJHEVCOAH-VAWYXSNFSA-N 343.386 4.772 0 1 EJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2CCc1ccc(Cl)cc1 963586930 WXULQUDEZSJDHE-CXAGYDPISA-N 345.870 4.565 0 1 EJAF CCOC(=O)[C@@H](CC)Oc1ccc(-c2cc(=S)ss2)cc1 1229908474 QEDCCSGGIZSGOR-GFCCVEGCSA-N 340.491 4.927 0 1 EJAF CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C/C=C/CCCO)cc1OC2(C)C 27754127 LBRCUDFCBIVPRM-UUOJUMCQSA-N 342.479 4.874 0 1 EJAF Cc1nc2ccc(CC(=O)Nc3ncc(C4CCC4)s3)cc2s1 28455726 YZXFATFOBBTPIG-UHFFFAOYSA-N 343.477 4.510 0 1 EJAF Cc1cccc(-c2noc(-c3ccc(C(=O)C(F)(F)F)s3)n2)c1 40380783 XGEHSSFSEZXGQR-UHFFFAOYSA-N 338.310 4.519 0 1 EJAF O=C(CCCCCCc1ccccc1)c1nc(-c2ccccn2)no1 40891602 PCUUQIVCWXAMBS-UHFFFAOYSA-N 335.407 4.508 0 1 EJAF O=C(Nc1ccc2cccnc2c1)c1ccc(-c2ccc(F)cc2)nc1 40918369 NQDSUKJZNRLIIE-UHFFFAOYSA-N 343.361 4.688 0 1 EJAF CCc1ccc2[nH]c(C[C@@H](CC(=O)O)c3ccc(Cl)cc3)nc2c1 72142329 KDPHWNKFDVZSPY-AWEZNQCLSA-N 342.826 4.580 0 1 EJAF CCN(CC)C[C@@H](O)c1cc(-c2ccccc2)nc(-c2ccccc2)c1 169332194 UKXFWRJXLMTHOD-HSZRJFAPSA-N 346.474 4.791 0 1 EJAF O=C1c2ccccc2C(=O)N1c1ccccc1/C=C/c1ccc(F)cc1 473134471 CQGZVUSKUJQFCT-FMIVXFBMSA-N 343.357 4.797 0 1 EJAF C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc(F)c(F)cc2[nH]1 587068905 FRVDVTUJKHHKPV-SECBINFHSA-N 334.753 4.871 0 1 EJAF Oc1cccc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c12 587095270 UJDKPUXYTAPQPZ-UHFFFAOYSA-N 346.230 4.973 0 1 EJAF CC[C@@H](Oc1ccccc1F)c1nc2ccc(C(C)(C)C)nc2[nH]1 587154723 HDVHAXMCQSEGEA-CQSZACIVSA-N 327.403 4.925 0 1 EJAF CC(C)(C)c1cccc2nc(/C=C/C(=O)Nc3ccc(F)cc3)[nH]c12 587166518 DFLRBGDNTCYJBE-VAWYXSNFSA-N 337.398 4.651 0 1 EJAF CC(C)(C)C(=O)Nc1cccc(-c2nc3cc(F)c(F)c(F)c3[nH]2)c1 587242563 WCBFUIICDUZXCW-UHFFFAOYSA-N 347.340 4.632 0 1 EJAF CC[C@]1(C(C)(C)c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440083 AAMLRTXFDGLMSV-VGSWGCGISA-N 336.431 4.569 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1ccc(-c4ccccc4)s1)[C@@H](C2)C3=O 587450363 JTMCBFQSZIVVIY-BTYIYWSLSA-N 348.423 4.912 0 1 EJAF COc1ccc(F)c(F)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587503211 FTLRCMYCSFGILA-QGZVFWFLSA-N 344.357 4.559 0 1 EJAF Cc1ccc2c(c1C)[C@]1(CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587527440 WEUFMISLPBXNRM-QHCPKHFHSA-N 332.443 4.989 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC2CCCC2)N1 587816225 VKYPSWNVAOFRJB-GTNSWQLSSA-N 340.280 4.918 0 1 EJAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2ccc3ncccc3c2[nH]1 587928831 CEAWQTJLFPDTJK-VFNWGFHPSA-N 329.403 4.565 0 1 EJAF CS(=O)(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1 19797 DTVXNOVVMAMQNU-UHFFFAOYSA-N 332.421 4.625 0 1 EJAF CC(=O)N1N=C(c2ccc(Cl)cc2Cl)C[C@@H]1c1ccccc1 366774 SFJHXFNZSVVYBJ-QGZVFWFLSA-N 333.218 4.691 0 1 EJAF CCc1ccc(C[C@](C)(Oc2ccc(C(C)C)cc2)C(=O)O)cc1 13604791 NBHYMCIYZNFQCB-NRFANRHFSA-N 326.436 4.837 0 1 EJAF CC1CCN(c2ccc(Nc3nccc(-c4ccco4)n3)cc2)CC1 26648886 HONYDONPUAKZBF-UHFFFAOYSA-N 334.423 4.717 0 1 EJAF Cc1ccc2[nH]c3c(c2c1)CCN[C@@H]3Cc1cccc(C(F)(F)F)c1 26671159 FJUNIBZNKJSJJJ-GOSISDBHSA-N 344.380 4.925 0 1 EJAF Cc1c(OCC(C)C)ccnc1CCc1nc2ccccc2s1 27428351 LMQFGKAQGVBMFU-UHFFFAOYSA-N 326.465 4.820 0 1 EJAF N[C@@H]1CC2(N3CCCC3)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2 40394650 IYAJPJISYGDBLQ-WZLDUSJXSA-N 346.518 4.530 0 1 EJAF FCCC[C@H]1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21 45291732 GLHFPIWMJOHIPT-OAQYLSRUSA-N 339.454 4.999 0 1 EJAF N[C@@](c1ccc(Cl)cc1)(c1cccnc1)c1ccccc1Cl 72102464 ISDDYLQQZJPIMF-SFHVURJKSA-N 329.230 4.639 0 1 EJAF CCc1ccc(-c2cc(NCc3cc(F)cc(F)c3)ncn2)cc1 82160930 KAJZPNHGYIBOPQ-UHFFFAOYSA-N 325.362 4.596 0 1 EJAF Cc1nc(C2CC2)sc1-c1nc2cccc(OC(F)(F)F)c2[nH]1 587012060 MNCUORJSWWUTGB-UHFFFAOYSA-N 339.342 4.771 0 1 EJAF Cc1cc(F)c2[nH]c(-c3coc(-c4ccccc4Cl)n3)nc2c1 587061657 XBIXEWCWCMGGCC-UHFFFAOYSA-N 327.746 4.986 0 1 EJAF CC(=O)c1ccc2nc(-c3cc(F)c(C)cc3Br)[nH]c2c1 587137725 IEZUGNGEYGEZHC-UHFFFAOYSA-N 347.187 4.643 0 1 EJAF C[C@H](Oc1ccc(F)c(F)c1)c1nc2cc(Cl)cc(F)c2[nH]1 587148902 BMEQQIFGDQQHKT-ZETCQYMHSA-N 326.705 4.774 0 1 EJAF Cc1cc(C)c2[nH]c([C@@H](C(C)C)N(C)C(=O)OC(C)(C)C)nc2c1 587197758 MPQKRRNFKRNMPG-MRXNPFEDSA-N 331.460 4.744 0 1 EJAF Cc1ccc(C)c2[nH]c(C(C)(C)C(C)(C)NC(=O)OC(C)(C)C)nc12 587201156 IAWHWVCPCCTRPV-UHFFFAOYSA-N 345.487 4.761 0 1 EJAF COc1ccc(NC(C)(C)c2nc3cccc(C(F)(F)F)c3[nH]2)cc1 587201813 WAQGMFMZMQZYGO-UHFFFAOYSA-N 349.356 4.938 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc3cc(Cl)ccc3o1)O2 587380872 XQFARCLHROCHBG-IBGZPJMESA-N 341.794 4.857 0 1 EJAF Cc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(C(F)(F)F)c1 587382604 QNHXSPWAXSBKGW-INIZCTEOSA-N 335.325 4.611 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1oc4ccc(C)cc4c1C)[C@@H](C2)C3=O 587455668 PHOWOHNVSIDYML-BTYIYWSLSA-N 334.371 4.547 0 1 EJAF O=C1C[C@@H](c2cc(F)c(O)c(Cl)c2)Oc2c1ccc1c2CCCC1 587509045 WASPABMGVNQVBJ-KRWDZBQOSA-N 346.785 4.770 0 1 EJAF CCc1cc2cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cnc2[nH]1 587523128 HBOJDLYPUNBXAP-FQEVSTJZSA-N 346.430 4.711 0 1 EJAF CC1CCC([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587819141 GULJWZBPWNBLGH-DZCHFFGYSA-N 340.280 4.990 0 1 EJAF CC[C@@H]1CCC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587824407 VZBYVNXSGAEJHY-SIVJFFJCSA-N 326.253 4.528 0 1 EJAF CN(O)CCCCCCN1c2ccccc2Sc2cccnc21 653716939 BGHAJRYSHMXRBQ-UHFFFAOYSA-N 329.469 4.566 0 1 EJAF Cc1c(F)ccc2c1[C@](C)([C@H]1C[C@@H]1c1ccc(Cl)cc1)NCC2 962095126 VVRFKERFYHGCLK-UWVAXJGDSA-N 329.846 4.952 0 1 EJAF CON(C)C(=O)[C@@H]1CC2=C(CCCC2(C)C)C[C@H]1c1ccccc1 1911573034 OYAZTYLQOQBWQM-ZWKOTPCHSA-N 327.468 4.707 0 1 EJAF CCO[P@](=O)(CC)c1ccc2oc(-c3ccc(F)cc3)nc2c1 1911578557 NQUPOKARLMQCBY-HSZRJFAPSA-N 333.299 4.594 0 1 EJAF Fc1ccc2c(c1)CC[C@@H](c1nnc(-c3ccccc3Cl)o1)O2 1911586713 RZGVZXLTXNCIJN-HNNXBMFYSA-N 330.746 4.595 0 1 EJAF CC(=CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CCC(=O)O 2356284880 UZOSSXSASNQFOI-OAQYLSRUSA-N 346.467 4.992 0 1 EJAF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(=CCO)[C@H](C)[C@H]3CC[C@@H]12 2356329819 MIJJEVRMCXNMCQ-ONMCRSCZSA-N 348.527 4.737 0 1 EJAF C[C@@H](c1nc2ccccc2[nH]1)n1c(-c2ccncc2)nc2ccccc21 199229065 WTWNNKBVWGVZBP-AWEZNQCLSA-N 339.402 4.584 0 3 EJAF Cc1cc(F)ccc1C1=Nc2ccc(Cl)cc2S[C@@H](C(=O)O)C1 28976828 OWIZRESWKVSPEW-MRXNPFEDSA-N 349.814 4.857 0 1 EJAF CCOC(=O)c1ccc(N(C)CCCc2ccc(Cl)cc2)cc1 29203163 SMYXARNEKAPCTF-UHFFFAOYSA-N 331.843 4.586 0 1 EJAF C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@]21CC[C@@]3(C)OC(=O)Cc1cccnc1 39028529 ABHKGUVAJPJXRQ-ZRPYYTAHSA-N 341.495 4.798 0 1 EJAF O=C(O)/C=C/C[C@H]1[C@@H]2C[C@H]3C=C[C@@H](c4ccccc4)[C@@H]4C=C[C@H]1[C@H]2[C@@H]43 167159349 OXHPUGDWCMBQGE-BKJMHZRVSA-N 332.443 4.671 0 1 EJAF c1ccc(-n2c(C[C@H]3CCCN4CCCC[C@H]34)nc3ccccc32)cc1 299831957 PFHCXDJMWPEVPE-WIYYLYMNSA-N 345.490 4.833 0 1 EJAF C[C@H](Oc1ncnc2sc(Br)cc12)c1ccccc1 299865786 UNGQHOTUKAZEFS-VIFPVBQESA-N 335.226 4.594 0 1 EJAF Cc1c(F)ccc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c12 587017302 JAASDOWHUNLJGF-UHFFFAOYSA-N 344.802 4.849 0 1 EJAF FC(F)(F)c1ccc2nc(CNc3ccccc3Cl)[nH]c2c1 587061715 ISLVMAXYIPUQAH-UHFFFAOYSA-N 325.721 4.847 0 1 EJAF COc1cc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c2cc1C 587080428 MVAQIYJDJDYXRU-UHFFFAOYSA-N 325.799 4.536 0 1 EJAF Cc1cc2nc(CCCC(=O)c3ccc(Cl)cn3)[nH]c2cc1Cl 587082270 MNJYSAZLTBBSQQ-UHFFFAOYSA-N 348.233 4.779 0 1 EJAF Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2ccccc2[nH]1 587121407 BFVZTKXPSQBIFN-UHFFFAOYSA-N 343.308 4.985 0 1 EJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3ccc(Br)cc3[nH]2)c1F 587152568 QCYOYKOORVTDKX-QWRGUYRKSA-N 349.178 4.875 0 1 EJAF CN(C)c1ccc(-c2nc3cc(Sc4ccccc4)ccc3[nH]2)nc1 587195088 QXQKCYHUEWCERZ-UHFFFAOYSA-N 346.459 4.842 0 1 EJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)C=C(N)C3)c1 587363181 QXJXQXXYEPJJRO-UHFFFAOYSA-N 328.371 4.512 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(-c3ccncc3)cc1)O2 587394191 DEKPSJQWBAOFOF-QFIPXVFZSA-N 344.414 4.520 0 1 EJAF CC(C)C[C@]1(c2cccnc2)CC(=O)c2ccc3c(c2O1)CCCC3 587515481 ONEQYBKGUAFRHK-JOCHJYFZSA-N 335.447 4.867 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC2CCC2)N1 587813432 CSIHYUJYGWAZRJ-QFYYESIMSA-N 326.253 4.528 0 1 EJAF C[C@H]1CCCC[C@H]1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587818993 GFNHVLKBMQXION-ZKAWZIJESA-N 340.280 4.990 0 1 EJAF C[C@H]1C[C@@]2(CC[C@H]1C)N[C@H](C)Cc1ccc(F)c(Br)c12 587822115 IQRQPLQHFNTZLC-UZTWBRENSA-N 340.280 4.774 0 1 EJAF COc1ccc(OC)c(-c2nc(-c3ccc(F)c(F)c3)cs2)c1 587922112 HGNOWCBVDQQDMI-UHFFFAOYSA-N 333.359 4.773 0 1 EJAF COc1ccc([C@H](O)[C@H](C)c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1 587937213 ONWWTICOLQKZQP-ORAYPTAESA-N 338.451 4.706 0 1 EJAF CCCCNC(=O)c1c(N)sc(-c2ccccc2)c1CCCC 1772608042 AVOUQSFLCQIECA-UHFFFAOYSA-N 330.497 4.870 0 1 EJAF Cc1ccc(C(c2ccc(C)cc2)[S@](=O)Cc2cscn2)cc1 1857538799 JFWRZKJZKWCNBI-HSZRJFAPSA-N 341.501 4.798 0 1 EJAF O=C(c1cnc(Nc2cccc(C(F)(F)F)c2)[nH]1)c1ccccc1F 1857610422 CQZMHUWGDXZZQQ-UHFFFAOYSA-N 349.287 4.542 0 1 EJAF CC[C@H](c1ccc(OCC(=O)OC)cc1)[C@@H](CC)c1ccc(O)cc1 27562654 YNBAVEBGSCXBLO-VQTJNVASSA-N 342.435 4.631 0 1 EJAF CC(C)CN1C(=O)CS[C@H]1c1cccnc1-c1ccc(Cl)cc1 28819683 PQYSVJSMZXICGV-SFHVURJKSA-N 346.883 4.632 0 1 EJAF Cc1ccc([C@H]2SCCN2C(=O)OCc2ccccc2)cc1C 40812299 WPFNWSPJBCUKQG-GOSISDBHSA-N 327.449 4.688 0 1 EJAF Cc1cc(C(=O)N(CC2CC2)C[C@H]2CCCO2)ccc1-c1ccccc1 40914306 HDBSZQAXQQMBHC-OAQYLSRUSA-N 349.474 4.693 0 1 EJAF Cc1ccccc1N(C)C(=O)c1c(-c2ccccc2Cl)noc1C 45390000 BXZROKTZVUKOOD-UHFFFAOYSA-N 340.810 4.888 0 1 EJAF c1ccc2c(c1)Cc1c(NC34CC5[C@H](CCC[C@@H]5C3)C4)ncnc1O2 49808202 LZHQLRTYRYERPW-GWLAIFECSA-N 333.435 4.554 0 1 EJAF Nc1c2c(nc3c1[C@H](c1ccccc1)c1ccc(O)cc1O3)CCCC2 103268670 IRGHBZVIUGAUPQ-LJQANCHMSA-N 344.414 4.534 0 1 EJAF Cc1ccc(F)cc1-c1ccc2cc(NC(=O)[C@H]3C[C@H]3C)ncc2c1 144397052 BKDVILNWHYFSDN-YJYMSZOUSA-N 334.394 4.944 0 1 EJAF COC(=O)C[C@H](C)CC[C@]1(C)[C@@H](C)CC=C2[C@H]1CCC[C@@]2(C)CO 238740425 QNFZRCJSEUMZCZ-NIOQDSGDSA-N 336.516 4.737 0 1 EJAF Cc1ccc2c(ccc3nc(-c4cccc5c4OCC5(C)C)[nH]c32)n1 586912024 ONPBGYWRPOUZQB-UHFFFAOYSA-N 329.403 4.757 0 1 EJAF Fc1cc(C(F)(F)F)c2[nH]c(-c3csc4c3CCOC4)nc2c1 587031670 KKPNLMSYPCFUSU-UHFFFAOYSA-N 342.317 4.522 0 1 EJAF CC(C)(C)c1ccc2[nH]c(C(=O)Cc3ccc(Cl)cc3)nc2c1 587070527 HMYFOUIMIKKTAA-UHFFFAOYSA-N 326.827 4.939 0 1 EJAF Cc1ccc(-c2ccc(-c3nc4cncnc4[nH]3)c(Cl)c2)cc1F 587147521 RKTBZGCYJLZUQJ-UHFFFAOYSA-N 338.773 4.788 0 1 EJAF Fc1ccc(-c2nc3cc4ccccc4cc3[nH]2)nc1Br 587155014 IIWKFUXKLCDORS-UHFFFAOYSA-N 342.171 4.680 0 1 EJAF c1cncc(Nc2ncc(-c3cc4c5c(cccc5n3)CC4)s2)c1 587360394 NAAGJKGZPXHHIF-UHFFFAOYSA-N 330.416 4.596 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1csc(Cl)c1Cl)O2 587408836 DONRODWCYBBUIQ-NSHDSACASA-N 328.220 4.652 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@@H]2CCCC[C@@H]2C1(C)C 587481436 MDBRZXKUQDIXFE-MRUHUIDDSA-N 328.452 4.895 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc3ncccc3c1)CC2=O 587492797 XKVFVIPMUBAZTD-QFIPXVFZSA-N 347.414 4.774 0 1 EJAF O=C1C[C@@H](c2ccc(Cl)cc2O)Oc2c1ccc1c2CCCC1 587498205 DBJHGTUFBYQWDJ-SFHVURJKSA-N 328.795 4.631 0 1 EJAF Cc1nc(C)c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)s1 587531475 KWFGIXWSVVYSLR-IBGZPJMESA-N 327.449 4.519 0 1 EJAF CCC[C@]1(C(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587809852 BKLZRIOXZSHIDJ-MEDUHNTESA-N 328.269 4.774 0 1 EJAF COc1ccc2c(c1)C[C@@H](c1nc3ccc(Cl)c(C)c3[nH]1)CC2 587938252 RXTPNYHHBGJLOM-ZDUSSCGKSA-N 326.827 4.806 0 1 EJAF CCC[C@@H](c1nc2ccc(I)cc2[nH]1)C(C)C 587955565 QCZKNKULWMKRAJ-LLVKDONJSA-N 342.224 4.707 0 1 EJAF Cc1ccc(C)c([C@H]2c3ccsc3CCN2Cc2cccn2C)c1 962371982 IMUMYTIUJPQMQG-OAQYLSRUSA-N 336.504 4.851 0 1 EJAF CC[C@H](C)C=CC=C(C)C[C@H](C)C=CC=C[C@@H]1OC(=O)C=C[C@@]1(C)O 2356594406 TZKWUDHMMMXQDI-GXKRZCMTSA-N 344.495 4.906 0 1 EJAF C[C@H]1CN(C[C@@H]2C[C@H]2c2ccccc2)CC[C@@]1(C)c1cccc(O)c1 13779629 ZBKMHZDNQWQSNM-MZGVDSNGSA-N 335.491 4.795 0 1 EJAF C[C@@]1(CCCO)CCCCCCCCC[C@](C)(CCCO)C1=O 17259700 QTRIRBZOTPYUMA-BGYRXZFFSA-N 326.521 4.638 0 1 EJAF CC[C@@H](c1ccccc1)c1c(O)c2c(oc1=O)CCCCCCC2 27406943 UMPZHMBRNGYJAP-INIZCTEOSA-N 326.436 4.936 0 1 EJAF CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCSC2 36381545 JRORDJAYGRTXSJ-UHFFFAOYSA-N 346.502 4.773 0 1 EJAF O=C(OCc1ccccc1)N1CC[C@H]2C[C@@H]1c1cc(Cl)ccc12 61942612 JIZGTMDCJZRRFR-KBXCAEBGSA-N 327.811 4.911 0 1 EJAF C[C@@H]1CCCC[C@@H]1NCc1coc(-c2ccccc2Br)n1 72103372 SQZRTDMIDIDYIM-WBMJQRKESA-N 349.272 4.772 0 1 EJAF C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@@H]4CCCC[C@]34C)[C@@H]1CC=C2n1ccnc1 141049729 PDZILUWTBPMNMI-XXXMYOKJSA-N 340.511 4.738 0 1 EJAF CCOC(=O)c1cc2c3ccccc3nc-2c(C)n1Cc1ccccc1 377819903 UMPZPSRZPJUAAR-UHFFFAOYSA-N 344.414 4.675 0 1 EJAF CCOC(=O)c1ccc2nc(CSc3ccc(C)cc3C)[nH]c2c1 586964450 DBWOXLVAUSLSAK-UHFFFAOYSA-N 340.448 4.649 0 1 EJAF O=C1c2ccccc2-c2c(CCC(F)(F)F)cnc3cccc1c23 587103345 FZCZEXNORLMITO-UHFFFAOYSA-N 327.305 4.941 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(-c3ccccc3)c1)O2 587405492 LPFIBMDAQOJKEK-NRFANRHFSA-N 329.399 4.951 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(C)(C)[C@H]2CC[C@]1(C)C2 587479722 IYFKWAQTIHUACX-DYXDTQHNSA-N 328.452 4.895 0 1 EJAF CCN(CC)c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1 587506167 OAEPPZHYFLYWAH-IBGZPJMESA-N 339.435 4.711 0 1 EJAF CCC[C@]1([C@@H](C)CC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600204 MYFQHZVPQNYEEY-DHUIEDIVSA-N 340.419 4.939 0 1 EJAF CC[C@@H](C)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587955727 LEMOATIBQRKYQM-ZCFIWIBFSA-N 337.139 4.738 0 1 EJAF COC(=O)c1cc2[nH]c(/C=C(\C)CCC=C(C)C)nc2cc1OC 587968079 OPMVRETVFWBAOH-UKTHLTGXSA-N 328.412 4.508 0 1 EJAF Cc1ccccc1[C@]1(C(F)(F)F)c2ccc(F)cc2C[C@H]2CCCN21 963100670 IQVCDNVSCHJTGK-VQIMIIECSA-N 349.371 4.961 0 1 EJAF COc1ccc(Cl)c([C@H]2c3c(F)cccc3C[C@@H]3CCCN32)c1 963105247 PMVLQYLWRQSUSX-DJJJIMSYSA-N 331.818 4.598 0 1 EJAF CCn1ccnc1CN1CCc2c([nH]c3ccccc23)[C@H]1C(C)(C)C 12306512 PDCTWJVTWDDQFM-FQEVSTJZSA-N 336.483 4.530 0 3 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC[C@](C)(O)C[C@H]21 5821084 KSGRDIFQZVURIF-QYWGDWMGSA-N 332.484 4.931 0 1 EJAF CCc1c(OC)oc(CCCCCCCCC[C@H](C)O)c(C)c1=O 14592942 SGIFMADMFIWPSQ-HNNXBMFYSA-N 338.488 4.563 0 1 EJAF biogenic CC[C@H]1N=C(S)N(Nc2cccc(Cl)c2)[C@H]1c1ccccc1 29323104 YDHOPXRUPYITGA-CVEARBPZSA-N 331.872 4.788 0 1 EJAF CCCCCCN1CCc2c(c3cc(Br)ccc3n2C)C1 71333722 BVIOXMZFMBYJIZ-UHFFFAOYSA-N 349.316 4.879 0 1 EJAF Cc1cc(O)cc(C)c1/C=C\c1cncc(C(=O)OC(C)(C)C)c1 73141357 TZPMELZXMICXNO-SREVYHEPSA-N 325.408 4.530 0 1 EJAF O=C(Nc1cc(-c2ccc(Cl)c(Cl)c2)ncn1)c1ccccc1 145341584 DZNHEUOPIFSBLQ-UHFFFAOYSA-N 344.201 4.703 0 1 EJAF COc1cc(-c2cc(N[C@H](C)c3cccc(O)c3)nc(C)n2)ccc1C 205827055 YKWBDTUXFVBUHA-CQSZACIVSA-N 349.434 4.648 0 1 EJAF c1ccc2c(c1)Cc1c(N[C@@]34C[C@@H]5CCC[C@H](C3)[C@H]5C4)ncnc1O2 253806538 LZHQLRTYRYERPW-SFOLAPGASA-N 333.435 4.554 0 1 EJAF CCOc1ccc(OCCCCCC(=O)N(C(C)C)C(C)C)cc1 473145352 PMLXMLAWDZDWKP-UHFFFAOYSA-N 335.488 4.670 0 1 EJAF Oc1cccc(CCCCc2nc3c(Cl)c(Cl)cnc3[nH]2)c1 586896505 SARKURDYWVMLCD-UHFFFAOYSA-N 336.222 4.536 0 1 EJAF CCCC(Br)(CCC)c1nc2cc(OC)c(F)cc2[nH]1 586971307 QWZNIULBAZIOMY-UHFFFAOYSA-N 343.240 4.901 0 1 EJAF Clc1cc(Cl)c(Br)c(-c2nc3cnccc3[nH]2)c1 586974993 IGCBELDYCBXCBH-UHFFFAOYSA-N 343.011 4.694 0 1 EJAF O=C1c2ccccc2-c2cc(Cc3cccs3)nc3ccc(O)c1c23 586993140 FIJSXZQPLNPXAC-UHFFFAOYSA-N 343.407 4.804 0 1 EJAF Cc1cnc(Cl)c2[nH]c(C3CC(F)(c4cccc(F)c4)C3)nc12 587131630 QMXZTGKLIGNRHI-UHFFFAOYSA-N 333.769 4.801 0 1 EJAF Cc1cc(C)c2c(N)c(-c3cc4c5c(cccc5n3)CC4)sc2n1 587360496 ODNDMMHEGLKJLN-UHFFFAOYSA-N 331.444 4.809 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc3nc(C)ccc3c1)CC2=O 587488018 GFDYAHJPTMSAFI-OAQYLSRUSA-N 347.414 4.908 0 1 EJAF CC(C)C[C@H](C)[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587819349 MAGFCJCDQVYWKG-XMZIXOGTSA-N 328.269 4.846 0 1 EJAF COc1cccc2c3c(cnc12)CCN[C@@]3(C)CCc1cccc(C)c1 963058997 RPDKDSXMMOCGBE-QHCPKHFHSA-N 346.474 4.546 0 1 EJAF CN1CCc2c(Br)cccc2[C@H]1c1ccc(Cl)s1 963288578 DSZPGGJAOJJACW-AWEZNQCLSA-N 342.689 4.741 0 1 EJAF CCOc1ccc(Cc2nc3cc(N)ccc3n2CCC(C)C)cc1 1772622389 WSKHWRRKJNDPRY-UHFFFAOYSA-N 337.467 4.654 0 1 EJAF O=[S@@](Cc1ccc(Br)cc1)c1ccc2ccccc2c1 1857764389 LZAYVISYHLHHJR-FQEVSTJZSA-N 345.261 4.910 0 1 EJAF C[C@@H]1CCCC[C@@H](C)C(=O)N(C)C=CCC(=O)O[C@H](C(C)(C)C)C1 2356670009 WJVLPAKNVBCNQF-ZACQAIPSSA-N 337.504 4.543 0 1 EJAF CC(C)c1ccc(NC(=O)Nc2nc([C@H](N)C(C)C)cs2)cc1 61905740 WBIBQBQUUPQBCY-OAHLLOKOSA-N 332.473 4.566 0 3 EJAF CCCCCC[C@@H](CN(CCCC)S(C)(=O)=O)c1ccccc1 203473020 GZYMEBKEMZGVPI-IBGZPJMESA-N 339.545 4.802 0 3 EJAF CCc1cc(CC)n2nc(-c3ccc(O)cc3)c(-c3ccccc3)c2n1 13584984 GWTWYNZUEYDJBJ-UHFFFAOYSA-N 343.430 4.894 0 1 EJAF CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)[C@H]2C1 13737418 KLEWHGJJTJIPNR-PZJWPPBQSA-N 344.499 4.783 0 1 EJAF c1ccc2c(c1)[C@H]1CC(c3ccoc3)(c3ccoc3)[C@@H]2c2cccc[n+]21 13906155 PRRZGMSIGMHVJD-YADHBBJMSA-N 340.402 4.585 0 1 EJAF CSc1ccc(C(=O)c2cc([C@@H](C)C(=O)O)cc3ccoc23)cc1 26395312 KFANFGYMOPZSEK-LLVKDONJSA-N 340.400 4.574 0 1 EJAF CCCC(=O)NCC1(c2cn3c4c(cccc24)CCC3)CCCCC1 28712601 IQUVSIBCTHRJMK-UHFFFAOYSA-N 338.495 4.706 0 1 EJAF O=C(O)c1cc2c(nc(-c3ccccc3)n2C2CCCCC2)s1 35899689 AMZYXSDXTBKFSI-UHFFFAOYSA-N 326.421 4.968 0 1 EJAF Cc1ccc(-c2cc(C[C@@H]3CCCC3=O)ccc2[C@@H](C)C(=O)O)cc1 72107679 KYQBXJFBRGTRJO-QAPCUYQASA-N 336.431 4.762 0 1 EJAF COc1c(C(C)C)cc2c3c1OC(=O)[C@@H]1CCC(C)(C)[C@@H](CC2)[C@H]31 100782339 NRKDGGOZWKDHMW-UKPHBRMFSA-N 328.452 4.820 0 1 EJAF endogenous,in-man O=c1c2c(oc(O)c1[C@H](c1ccccc1)C1CC1)CCCCCCC2 100805444 WMCUHWFIGJEXHZ-LJQANCHMSA-N 338.447 4.936 0 1 EJAF CCCc1c(-c2ccccc2)nc2c(-c3ccccc3)c(C)[nH]n2c1=O 137483305 WPUXJZMAHQEXBE-UHFFFAOYSA-N 343.430 4.618 0 1 EJAF COc1ccc2c(c1)CCN1[C@H]2Cc2c([nH]c3ccccc23)[C@H]1C1CC1 209365915 AGQZXXPCICVVIE-JTHBVZDNSA-N 344.458 4.783 0 1 EJAF FC(F)(F)c1cc(Br)cc2nc(C3=CCCC3)[nH]c12 586884124 NYMQZNGYNXVQLC-UHFFFAOYSA-N 331.135 4.912 0 1 EJAF OCc1cccc(-c2nc3ccc(Sc4ccccc4)cc3[nH]2)c1 586895552 MHZYIROFGMGSNI-UHFFFAOYSA-N 332.428 4.873 0 1 EJAF Cc1c(F)ccc2nc(-c3cc(NC(=O)C(C)C)ccc3Cl)[nH]c12 587050228 GKCYNLGGKPMFSI-UHFFFAOYSA-N 345.805 4.925 0 1 EJAF COc1cc2nc(CCCOc3ccc(Cl)cc3C)[nH]c2cc1C 587066455 OAZZFXLWWVWGJR-UHFFFAOYSA-N 344.842 4.853 0 1 EJAF Cc1nc(O)ccc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587105709 FLXPUDWEXUATSW-UHFFFAOYSA-N 338.366 4.522 0 1 EJAF Fc1cccc([C@H]2C[C@@H]2c2nc3cc(Br)c(F)cc3[nH]2)c1 587160310 AQJFNYBLJFUOGK-MNOVXSKESA-N 349.178 4.875 0 1 EJAF Fc1ccc2c(-c3nc4ccc(Br)cc4[nH]3)coc2c1 587174239 HTBOPMFWFRGXMY-UHFFFAOYSA-N 331.144 4.878 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(F)c(Cl)c1)CC2=O 587466815 OHBNKTXNYKQBQL-KRWDZBQOSA-N 334.774 4.844 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(C)(C)Cc2occc21 587480710 KOEYKFYMNDGYHI-OAQYLSRUSA-N 340.419 4.771 0 1 EJAF O=C(c1c(Cl)cccc1Cl)n1nc2cc1Oc1ccc(F)cc1-2 587872866 RYYXBHKPRSCXNB-UHFFFAOYSA-N 349.148 4.790 0 1 EJAF CC/C(=C\c1nc2c(Br)ccnc2[nH]1)c1ccc(C)cc1 587969203 ZLOVQILRZXOAOW-ZRDIBKRKSA-N 342.240 4.979 0 1 EJAF COc1cc2c(cc1OC)[C@H](C1=CC[C@H]3C[C@@H]1C3(C)C)N(C)[C@@H](C)C2 962634559 KSPRRHBRMXCTEZ-CIZKLCFGSA-N 341.495 4.614 0 1 EJAF O=P(O)(O)[C@@H](Nc1ccccc1-c1ccccc1)c1ccccc1 1857772525 RBCJMCPHOJDFNX-LJQANCHMSA-N 339.331 4.642 0 1 EJAF NC(=O)C(=Cc1ccc(Cl)cc1Cl)c1nc2ccccc2s1 2356487306 WMLNQKREFJFAQC-UHFFFAOYSA-N 349.242 4.629 0 1 EJAF CC(C)CCCN1C(Nc2ccccc2)=NC[C@@H]1Cc1ccccc1 15924629 XRIVGJUQMNIQSK-NRFANRHFSA-N 335.495 4.818 0 3 EJAF CC(C)=CC[C@@H](OC(=O)C(C)C)c1coc(-c2cc(O)ccc2O)c1 13432850 CXGBJXJKCPQSQI-GOSISDBHSA-N 344.407 4.954 0 1 EJAF biogenic,in-vitro Oc1ccc(C2=Cc3cc(O)ccc3C23Cc2ccccc2C3)cc1 13487452 NRJDKQAGGSKGKV-UHFFFAOYSA-N 326.395 4.689 0 1 EJAF in-vivo CN1CCc2cccc3c2[C@H]1Cc1cccc(-c2c(O)cccc2O)c1-3 13862602 WJRKPLARAFQQGZ-GOSISDBHSA-N 343.426 4.517 0 1 EJAF O=NC=C1C=CN(CCCCCCCN2C=CC(=CN=O)C=C2)C=C1 38822125 YBGPWLGCMVTOAC-UHFFFAOYSA-N 340.427 4.924 0 1 EJAF COc1ccc(Nc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1 66260192 UNZROOVCILNHKD-UHFFFAOYSA-N 335.285 4.508 0 1 EJAF O=C(O)CCc1ccc(NCc2ccccc2-c2ccccc2)cc1 71297089 YNVBEJVIOVQHTK-UHFFFAOYSA-N 331.415 4.983 0 1 EJAF CCC[C@H](O)c1nnc(Nc2cccc(Oc3ccccc3)c2)s1 82078265 ISGWIJHMVVXOFK-INIZCTEOSA-N 341.436 4.908 0 1 EJAF Cc1ccc2nc(-c3ccccc3)cc([C@@H](O)C[C@@H]3CCCCN3)c2c1 169334681 JFIDDWZDVLUWQJ-MBSDFSHPSA-N 346.474 4.776 0 1 EJAF O=N[C@H](CSc1nc2ccccc2[nH]1)c1ccc(O)c(Cl)c1 169715672 JMJTZJMAXIKLQO-CYBMUJFWSA-N 333.800 4.522 0 1 EJAF CCC(=O)Oc1c2cccc(C)c2c(COC(C)=O)c2c(C)coc12 238760508 IAIUOGYPTJCDAR-UHFFFAOYSA-N 340.375 4.581 0 1 EJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC=C2c1cc[nH]n1 253690846 NRHKVTYEWPUDKS-IYUJAYFOSA-N 338.495 4.727 0 1 EJAF Cc1c(Br)cnc2nc(-c3ccc(C4CCC4)cc3)[nH]c12 586881319 SUQMTQMNMRJZQI-UHFFFAOYSA-N 342.240 4.963 0 1 EJAF Cc1ccnc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1 586988259 OJSXGYCTZZXFKJ-UHFFFAOYSA-N 338.366 4.522 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2CC[C@H]1C 587476744 ARDAEANZKOBXEJ-JLCFBVMHSA-N 336.431 4.788 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc3ccc(O)cc13)CC2=O 587481084 MHZANMVUAQZWEF-OAQYLSRUSA-N 348.398 4.910 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CC)(c1ccccc1OC)CC2=O 587481178 QAHDZUVIRXTQQM-OAQYLSRUSA-N 340.419 4.624 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc3nc(C)ccc3c1)CC2=O 587488011 GFDYAHJPTMSAFI-NRFANRHFSA-N 347.414 4.908 0 1 EJAF COc1ccc(Cl)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587504618 XIEZWTHVGAHXCR-LJQANCHMSA-N 342.822 4.934 0 1 EJAF Cc1oc2c(c1C)[C@]1(CCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587532711 NCMQGLHHZQKLLJ-QFIPXVFZSA-N 336.431 4.972 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](CCc2ccccc2)N1 587817877 FEXCCKVKLNLMHB-BLLLJJGKSA-N 348.259 4.796 0 1 EJAF COc1ccc(Nc2nc(-c3sc(C)nc3C)cs2)c(C)c1 1857554826 DEGRSYGPQYKWTD-UHFFFAOYSA-N 331.466 4.944 0 1 EJAF O=C(Nc1ccccc1C(=O)O)/C(=C/c1ccccc1)c1ccccc1 1857560443 NUTHTLQGGHXCLA-XDJHFCHBSA-N 343.382 4.564 0 1 EJAF CCc1nc2ccccc2c(C(=O)Oc2cccc3cccnc23)c1C 920340 JTUWGECBMWJTSJ-UHFFFAOYSA-N 342.398 4.873 0 3 EJAF CCCC[C@@H]1O[C@@H](CCc2ccccc2)CC2=C1C(=O)OC(C)(C)O2 199365677 FYHWKGBHYINPGI-IRXDYDNUSA-N 344.451 4.531 0 3 EJAF CCCCNC(=O)c1c(-c2ccccc2F)noc1-c1ccccc1 2482186 NUMAKPGNPHRUNS-UHFFFAOYSA-N 338.382 4.678 0 1 EJAF FC(F)(F)c1ccccc1-c1nc(NC2CC2)c2ccccc2n1 4265350 GTAZEEQWDBJGNG-UHFFFAOYSA-N 329.325 4.890 0 1 EJAF FC(F)(F)c1ccc(-c2noc(-c3sccc3Cl)n2)cn1 13671424 WBGHILJNPORNCB-UHFFFAOYSA-N 331.706 4.532 0 1 EJAF COc1ccc(-n2cc(C(C)(C)C)nc2-c2cccc(C)n2)cc1F 42965673 GEJGHBGEWVYDDX-UHFFFAOYSA-N 339.414 4.688 0 1 EJAF Cc1ccc(Nc2cnc(-c3ccccc3F)c(C)c2)c(C(=O)O)c1 43203071 CWXDTACVRMPZIM-UHFFFAOYSA-N 336.366 4.946 0 1 EJAF Brc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1 72141948 WPEOBCLNAFCBSB-IZZDOVSWSA-N 327.181 4.670 0 1 EJAF C[C@@H]1CC[C@H]2C(C)(C)[C@@H]3C[C@]21CC[C@@]3(C)OC(=O)Cc1cccnc1 100045841 ABHKGUVAJPJXRQ-DSIDUYFZSA-N 341.495 4.798 0 1 EJAF CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@@]12C 299831968 PGTVWKLGGCQMBR-PZESTUNMSA-N 332.528 4.985 0 1 EJAF Cc1ccc2[nH]c(-c3ccc(-c4ccc(C(=O)O)cc4)c(C)c3)nc2n1 586878808 DSSOKGWVDXHTKU-UHFFFAOYSA-N 343.386 4.607 0 1 EJAF Cc1cc2nc(-c3cc(C(F)(F)F)ccc3C(=O)O)[nH]c2cc1C 587109356 MUVNVRQCUSMREW-UHFFFAOYSA-N 334.297 4.564 0 1 EJAF C[C@H](Oc1ccc(F)cc1)c1nc2c(Cl)c(Cl)cnc2[nH]1 587169422 VLZDESYHCXUNEP-ZETCQYMHSA-N 326.158 4.544 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCc3c1ccc(Cl)c3Cl)O2 587379702 KELKQJIVMILLIZ-GOSISDBHSA-N 348.229 4.691 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(C)c(F)c1)CC2=O 587467375 QPWYFYJUQQWSTQ-HXUWFJFHSA-N 328.383 4.673 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccnc(C(F)F)c1)CC2=O 587468423 XGUIRBNZKQWLFI-LJQANCHMSA-N 347.361 4.558 0 1 EJAF Cc1cc(Cl)cc2c(C(=O)C(F)(F)F)c(C(F)(F)F)[nH]c12 587624306 KJFGNHDAZXNHPE-UHFFFAOYSA-N 329.627 4.894 0 1 EJAF O=C(O)Cc1c(-c2cc(F)ccc2F)[nH]c2cc(Cl)c(F)cc12 587629689 XNVKGDCPUMXDLB-UHFFFAOYSA-N 339.700 4.533 0 1 EJAF COc1ccc(CCCc2nc3ccc(Cl)c(C)c3[nH]2)cc1OC 587927389 TYWNUBWUQFRUDE-UHFFFAOYSA-N 344.842 4.717 0 1 EJAF CCc1ccc(C(=O)CCc2nc3ccc(C(F)(F)F)cc3[nH]2)cc1 587956308 WFPZYUVPOYCIGV-UHFFFAOYSA-N 346.352 4.960 0 1 EJAF Cc1ccccc1-c1ccc(Cc2nc3cc4c(cc3[nH]2)OCO4)cc1 587959500 OAUHZGCXJBSKRL-UHFFFAOYSA-N 342.398 4.858 0 1 EJAF Brc1ccc(CNC23CCC4C[C@@H](C[C@@H](C4)C2)C3)s1 1857648375 XCBHWNANBUNXQZ-DTYGANPWSA-N 340.330 4.959 0 1 EJAF COC1(OC)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@]32O)C1 2356663541 LARNLKQGNRQTPJ-CUXICEAUSA-N 336.516 4.523 0 1 EJAF Cc1cc([C@H](O)c2nc(-c3cccc4ccccc34)c[nH]2)ccc1F 61908866 HSCGWCKINHZOEH-FQEVSTJZSA-N 332.378 4.759 0 3 EJAF CC1(C)C[C@H](NC(=O)Nc2ccccc2)c2cc(Cl)ccc2O1 36472951 JEGXVJSJPRRLJM-HNNXBMFYSA-N 330.815 4.764 0 1 EJAF CN1Cc2sc(Cl)cc2[C@H](c2ccc(Br)cc2)C1 38157572 GBOOWQOKZGRVLO-LBPRGKRZSA-N 342.689 4.741 0 1 EJAF Cc1ccccc1[C@@H](O)c1nnc(Nc2cccc(C(C)C)c2)s1 82078144 IRRRHRWIEPULHV-QGZVFWFLSA-N 339.464 4.795 0 1 EJAF CCc1ccc([C@H](OC2C[C@H]3CC[C@H](C2)N3C)c2ccccc2)cc1 100834388 UMUSLRLIVUOUJJ-MQSCRBSSSA-N 335.491 4.980 0 1 EJAF CC1=C(c2ccccc2)C(=O)N(C(C)(C)c2ccc(Cl)s2)C1 103167372 YYPHJBWDNORKMH-UHFFFAOYSA-N 331.868 4.953 0 1 EJAF COc1cc2ccc(=O)oc2cc1OC/C=C(/C)CCC=C(C)C 111958485 NLNMITFNBJXRRP-GDNBJRDFSA-N 328.408 4.873 0 1 EJAF COc1cc2c(cc1OC)-c1c(C#N)c(-c3ccccc3)c(C)n1CC2 144165936 ZXOISARTLBWJEE-UHFFFAOYSA-N 344.414 4.576 0 1 EJAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@]4(C)CC[C@H]32)C1 255208907 FDCINQSOYQUNKB-QMFSJDNRSA-N 332.484 4.530 0 1 EJAF Clc1cccc(Cl)c1[C@@H]1C[C@@H]1c1nc2cc3c(cc2[nH]1)OCO3 587050786 QTKVJLWAIQWOIT-BDAKNGLRSA-N 347.201 4.870 0 1 EJAF COc1cc(Cl)ccc1-c1nc2c(Cl)cnc(Cl)c2[nH]1 587067054 ZHJMKIAVOCGBIV-UHFFFAOYSA-N 328.586 4.594 0 1 EJAF Cc1ccc2c3c(cc([C@H]4CCCC4=O)nc13)-c1ccccc1C2=O 587100949 QDRHWAWDZCABOT-OAHLLOKOSA-N 327.383 4.591 0 1 EJAF COc1ccccc1Nc1ccccc1-c1nc2cc(C)cnc2[nH]1 587240381 IZNMRHSNIUDPAU-UHFFFAOYSA-N 330.391 4.686 0 1 EJAF Cc1c(F)ccc2[nH]c(-c3ccc(C(=O)Nc4ccccc4)cc3)nc12 587245561 ZOGJKBOZJKSZNF-UHFFFAOYSA-N 345.377 4.930 0 1 EJAF Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)NCCCc1ccccc1 587631766 SRYLBXZTSFYQDX-UHFFFAOYSA-N 344.817 4.631 0 1 EJAF C[C@@H](c1ccccc1)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587817921 FODJDCRNQAPQOL-SOZUMNATSA-N 348.259 4.967 0 1 EJAF Cc1cccc(C)c1NC(=S)n1nc2cc1Oc1ccc(F)cc1-2 587876241 MSJQAQNQUZGQAI-UHFFFAOYSA-N 339.395 4.657 0 1 EJAF O=[N+]1C=C(c2ccc(Oc3ccccc3)cc2)N(O)[C@H]2CCCC[C@H]21 13153067 SYKHCFJZIVVBHU-MOPGFXCFSA-N 337.399 4.572 0 3 EJAF Cn1c2ccccc2n2cc(-c3ccc(Br)cc3)cc12 6962320 IXZAKCWQKFRDLW-UHFFFAOYSA-N 325.209 4.861 0 1 EJAF biogenic COc1cc(OCC=C(C)C)cc2c1C(=O)C[C@@H](c1ccccc1)O2 13322085 OQDMTHUDYVQCEY-SFHVURJKSA-N 338.403 4.747 0 1 EJAF biogenic CC12CCC(C)(CC1)c1cc(NC(=O)c3ccc(C(=O)O)cc3)ccc12 26282716 DTXJZEKYGVUMPN-UHFFFAOYSA-N 349.430 4.740 0 1 EJAF Cc1c(OCC(C)C)ccnc1COc1nc2ccccc2s1 27424901 ADQIUEJMAYHEDE-UHFFFAOYSA-N 328.437 4.614 0 1 EJAF COc1cc(NCCCCC[C@@H](C)NC(C)C)c2nccc(C)c2c1 28101968 RNURPBOTZUSPRS-QGZVFWFLSA-N 343.515 4.911 0 1 EJAF COc1ccc2c(c1)[C@H](CCN1CCCC1=O)C[C@@H](c1ccccc1)C2 40422966 FWDPSMSBVQPFOL-UXHICEINSA-N 349.474 4.521 0 1 EJAF Oc1ccc2ccccc2c1Cc1ccc(OCCN2CCCC2)cc1 72178886 QQFFLAJHWVJSKO-UHFFFAOYSA-N 347.458 4.611 0 1 EJAF CCCCCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(CC)[C@H]2C1 169316898 KLEWHGJJTJIPNR-FPOVZHCZSA-N 344.499 4.783 0 1 EJAF CCCCNC[C@@H](O)c1cc(-c2ccccc2)nc(-c2ccccc2)c1 169332674 XNKBLXHVVXJKNO-HSZRJFAPSA-N 346.474 4.839 0 1 EJAF OCc1ccccc1-c1cccc(-c2nc3cc(F)cc(F)c3[nH]2)c1 586895336 XDYVXWGVAMZENL-UHFFFAOYSA-N 336.341 4.667 0 1 EJAF Cc1ccc(SCc2nc3cc(Br)cnc3[nH]2)c(C)c1 586963987 UCRAKLHVKMSJBY-UHFFFAOYSA-N 348.269 4.630 0 1 EJAF CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)cnc3[nH]2)c1 587050338 ITUIDMRCMNPRDI-UHFFFAOYSA-N 349.221 4.526 0 1 EJAF Cc1cc2nc(-c3ccc(N)cc3C(F)(F)F)[nH]c2cc1Cl 587095853 XKWHPVSEENSWOC-UHFFFAOYSA-N 325.721 4.793 0 1 EJAF COc1ccc(-c2nc3cc(F)c(F)cc3[nH]2)c(C(F)(F)F)c1 587098543 SIONRGGRELFAMB-UHFFFAOYSA-N 328.240 4.536 0 1 EJAF O=C1c2ccccc2-c2c(CCc3ccccn3)cnc3cccc1c23 587107498 SWDIBEOPXIOFSF-UHFFFAOYSA-N 336.394 4.626 0 1 EJAF C[C@@]1(CCC2CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351581 GRAWISUBGZOHBZ-FPOVZHCZSA-N 340.394 4.839 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(c1cc4cc(C)c(C)cc4o1)[C@@H](C2)C3=O 587455447 MTENAJQSWWXGQX-AOMKIAJQSA-N 348.398 4.721 0 1 EJAF C[C@@]1(CCCCCCC(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587528487 AAOCVIACKWGXNO-OAQYLSRUSA-N 344.451 4.715 0 1 EJAF C[C@]1(C2CCCCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600853 CNEGPCCAQHUGRQ-GHTZIAJQSA-N 338.403 4.693 0 1 EJAF Cc1cc(C)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587604017 TYFKQVSIRDYNGS-SIKLNZKXSA-N 346.382 4.712 0 1 EJAF Cc1[nH]c2cccc(F)c2c1C(=O)Nc1cccc(Br)c1 587632760 ORAQCNVOFLRYNN-UHFFFAOYSA-N 347.187 4.630 0 1 EJAF Nc1ccccc1C(=O)Oc1c(-c2ccccc2)[nH]c2cccc(F)c12 587636028 OUNAHMAGVBVORG-UHFFFAOYSA-N 346.361 4.775 0 1 EJAF Cc1ccccc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587815551 NOLPVFZNNXVUFG-KZULUSFZSA-N 348.259 4.694 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC(C)(C)C2)N1 587819522 IOXXUEVIKNVFSR-DIFFPNOSSA-N 340.280 4.918 0 1 EJAF Cc1ccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1Cl 587874178 RJSBXAGFQSLWND-UHFFFAOYSA-N 328.730 4.445 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1csc(-c2cccnc2)n1 963229100 NCFWRZIUEITUTI-YWZLYKJASA-N 349.503 4.951 0 1 EJAF CC(O)=CCC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@@H](C)[C@]12C 2356426708 GTBPCZMOJPRRIW-MLGOKKRCSA-N 346.423 4.663 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1[C@@H](O)C=C(C)C[C@H]21 2356550482 URRJUSLCXVXZOX-SYNHAJSKSA-N 330.468 4.707 0 1 EJAF Cc1ccc(C2=NC[C@@H](C)n3nc4cc(C(F)(F)F)ccc4c32)cc1 206061006 QZSNIBMUQDIXPJ-GFCCVEGCSA-N 343.352 4.776 0 3 EJAF C[C@@]12CC3CC(NC(=S)Nc4ccc(F)cc4)(C1)C[C@](C)(C3)C2 6852565 DXRWZLZNULEOSL-DFDFAMMDSA-N 332.488 4.861 0 1 EJAF Cc1ccc(C=C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1 27406481 VFTTXSLQCDWPEX-UHFFFAOYSA-N 328.367 4.540 0 1 EJAF CC(C)/C=C1\C[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1O 299870131 NOFDRMUQQIVAPE-WBZNWCMESA-N 326.480 4.802 0 1 EJAF in-vivo Cn1ccc2c1CCc1c-2nc2cccc3c2c1-c1ccccc1C3=O 587105207 SRJHAGKNJYYRFU-UHFFFAOYSA-N 336.394 4.550 0 1 EJAF Cc1cnc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c(C)n1 587105762 HROLSJCJQAXHCJ-UHFFFAOYSA-N 337.382 4.520 0 1 EJAF C[C@H](Oc1ccc(F)cc1)c1nc2c(Cl)cnc(Cl)c2[nH]1 587168303 FENSANNIRKOTHE-ZETCQYMHSA-N 326.158 4.544 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](C[C@@H](C)c1ccc(C)o1)CC2=O 587487059 YLFBUVZYECBARM-TZMCWYRMSA-N 328.408 4.774 0 1 EJAF COc1ccc(-c2ccc(-c3nc4nccc(C)c4[nH]3)cc2)cc1OC 587928491 GXFHMQIMWYSDHK-UHFFFAOYSA-N 345.402 4.618 0 1 EJAF O=C(O)c1cccc2nc([C@H](Cc3ccccc3)c3ccccc3)[nH]c12 587955554 NGWYTGJLZMOZSH-GOSISDBHSA-N 342.398 4.636 0 1 EJAF CCCCCC[C@@]1(c2cccc(OC)c2)NCCc2c(C)ccnc21 963077143 VJUQGIDVRPCAAA-QFIPXVFZSA-N 338.495 4.758 0 1 EJAF O[C@H](c1cccc(Cl)c1)c1nc(-c2ccc3ccccc3c2)c[nH]1 61905273 DXXROYBYPLFSMK-LJQANCHMSA-N 334.806 4.965 0 3 EJAF O[C@@H](Cc1cccc2ccccc12)CN1CCC(c2ccccc2)CC1 1628493 KDLBQFMXFIWETI-QHCPKHFHSA-N 345.486 4.623 0 1 EJAF FC(F)(F)c1ccc(O[C@@H](Cn2ccnc2)c2ccccc2)cc1 49802578 DPORDIXTZFLLFR-KRWDZBQOSA-N 332.325 4.722 0 1 EJAF Cc1ccccc1-c1nnc2ccc(-c3cncc4ccccc34)cn12 82082451 WDXULQNKGVTNOV-UHFFFAOYSA-N 336.398 4.920 0 1 EJAF CCCCCn1c2ccccc2c2cc(CN3CCN(C)CC3)ccc21 96938358 DTQBKFAICYPMQR-UHFFFAOYSA-N 349.522 4.732 0 1 EJAF CC(=O)N1c2ccccc2N=C2CCCC(O)=C2[C@@H]1c1cccs1 103921472 CIBKYLPYASQTDU-IBGZPJMESA-N 338.432 4.924 0 1 EJAF COC(=O)/C(=C/[C@H]1C[C@@H](C)[C@H]2CCC(C)=C[C@H]2O1)CCC=C(C)C 143695781 FWNOCUQUJAKOGY-DDKJVTGRSA-N 332.484 4.982 0 1 EJAF CC(C)(Oc1ccc(Br)cc1)c1nc2cccc(F)c2[nH]1 586997294 VWZNJVVXMLYJMX-UHFFFAOYSA-N 349.203 4.779 0 1 EJAF Nc1cccc(F)c1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587104016 PULGXVDHISKGIR-UHFFFAOYSA-N 340.357 4.835 0 1 EJAF Fc1ccc(-c2ccsc2-c2nc3cc4c(cc3[nH]2)OCO4)cc1 587165005 IGMZOEMXQMTZKX-UHFFFAOYSA-N 338.363 4.826 0 1 EJAF O=C(c1ccc(C(F)(F)F)cc1)c1cc2c3c(cccc3n1)CC2 587210630 SYLFAKXTZXBWFH-UHFFFAOYSA-N 327.305 4.583 0 1 EJAF Oc1ccc(Nc2cccc(-c3nc4ccc(Cl)nc4[nH]3)c2)cc1 587242880 WWJALBOHFCBDDX-UHFFFAOYSA-N 336.782 4.728 0 1 EJAF CCn1c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)nc2ccccc21 587513519 BFYIRDPFCYOVIA-FQEVSTJZSA-N 346.430 4.642 0 1 EJAF CCC/C=C/[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587815517 NGNIFOLZLUIISB-LIDODQKTSA-N 326.253 4.694 0 1 EJAF CC1(C)C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(C)O 2356316326 WSGNVOUHNLZNHQ-AJCCGCCGSA-N 330.512 4.905 0 1 EJAF O[C@H](c1ccc(Cl)c(F)c1)c1nc(-c2ccc(Cl)cc2)c[nH]1 61905765 CYRZUGJLCQOJIY-OAHLLOKOSA-N 337.181 4.604 0 3 EJAF CN(C)c1cc(NC(=O)Nc2cccc(Cl)c2)c2ccccc2n1 172595 VTAYTYHYHJAAJB-UHFFFAOYSA-N 340.814 4.598 0 1 EJAF Cc1[nH]c2ccccc2c1-c1ccnc(Nc2ccc(F)c(F)c2)n1 72108067 LTJDXJWAQOFQTN-UHFFFAOYSA-N 336.345 4.955 0 1 EJAF CC1(C)CCC(C)(C)c2cc(C(=O)NN3CCCCCC3)ccc21 84711634 FGLNVWCZMFIOEY-UHFFFAOYSA-N 328.500 4.556 0 1 EJAF FC(F)(F)Oc1ccccc1/C=C1\CCN2Cc3ccccc3N=C12 101030308 WYXZTTITULJJOY-SDNWHVSQSA-N 344.336 4.918 0 1 EJAF CC1CCC(NC(=O)c2cc3c(Cl)ccc(Cl)c3[nH]2)CC1 103285452 RRSJIPBQQRCMSH-UHFFFAOYSA-N 325.239 4.783 0 1 EJAF O=N/C=C1/C=CC=CN1CCCCCCCN1C=CC=C/C1=C\N=O 137552849 NJSMUQMHXZRXQC-JQNBNMKOSA-N 340.427 4.924 0 1 EJAF in-vitro C[C@@]1(c2cccc(/C=C\c3ccc(Cl)cn3)c2)CCSC(N)=N1 204609698 BLLJTLUCMVMYGB-YEODSOHDSA-N 343.883 4.572 0 1 EJAF CCO[C@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1(CC)CC 587524144 NJZNYADHZGWBPC-SIKLNZKXSA-N 342.479 4.885 0 1 EJAF CCC(CC)C[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604040 UDTUUPGYKAZIMI-ZWKOTPCHSA-N 326.392 4.549 0 1 EJAF CC1=CC(C)(C)CC[C@]12c1cccc(Br)c1CCN2C 963279314 GVIAZELAWSZJLJ-GOSISDBHSA-N 334.301 4.899 0 1 EJAF COc1cccc([C@](C)(O)c2nc(/C=C/c3ccccc3)cs2)c1 61903461 YCCPMPIRGRHHMW-SGWGQVFISA-N 337.444 4.578 0 3 EJAF Cc1nc2cc(C(C)C)c(-c3ccc(C)c(Cl)c3)cc2c(=O)[nH]1 13679460 CSSXBRYDHQMZRU-UHFFFAOYSA-N 326.827 4.984 0 1 EJAF O[C@H]1CCCc2nc3ccccc3c(NCc3ccccc3Cl)c21 14946488 XFWKEFHMUGMJLM-SFHVURJKSA-N 338.838 4.870 0 1 EJAF FC(F)(F)c1ccc(-c2noc3c2CN(Cc2ccoc2)CC3)cc1 19744704 ARAOOJJOEIWZDY-UHFFFAOYSA-N 348.324 4.512 0 1 EJAF OC[C@H]1C[C@@H](c2ccc(-c3ccccc3)cc2)N(c2ccc(F)cc2)O1 34647318 ICVXVJPQVCKMCX-YADHBBJMSA-N 349.405 4.737 0 1 EJAF O=C(Nc1oc(-c2ccccc2)nc1-c1ccccc1)C(F)(F)F 40587687 QRQPYHYCXCZYQX-UHFFFAOYSA-N 332.281 4.509 0 1 EJAF Cc1[nH]c(C)c(-c2ccc(Oc3ccc(O)cc3)cc2)c(=O)c1Cl 45187790 VRWYPHDAQBLRIU-UHFFFAOYSA-N 341.794 4.810 0 1 EJAF CC/C=C(/c1cc(OC)cc(OC)c1)c1ccc(OC)c(OC)c1 84538282 KXDONKIVGKQQSS-CNHKJKLMSA-N 328.408 4.563 0 1 EJAF Cc1c(C)n(C[C@H](O)CSc2ccccc2F)c2ccccc12 84688130 ZIPIUTBLRZTFAH-HNNXBMFYSA-N 329.440 4.550 0 1 EJAF Fc1cnc2nc(Oc3ccc(CN4CCCCC4)cc3)sc2c1 95561757 FJZDAINBGFEFNG-UHFFFAOYSA-N 343.427 4.609 0 1 EJAF C=C/C(C)=C/[C@@]1(C)SC(=O)[C@@H](CCCCc2ccc(F)cc2)C1=O 169693642 JOPYNZZWZRBJJU-JJMHFJPWSA-N 346.467 4.888 0 1 EJAF C[C@H]1CCCC[C@@H](C)C(=O)N(C)/C=C/CC(=O)O[C@@H](C(C)(C)C)C1 238745655 WJVLPAKNVBCNQF-RZBLDOIQSA-N 337.504 4.543 0 1 EJAF CCc1ccc2c(c1)[C@@H]1CCN[C@@H](Cc3cccc4ccccc34)[C@H]1N2 253695086 YBYORSQYQNBGFQ-OYDLWJJNSA-N 342.486 4.885 0 1 EJAF Nc1c(F)c(F)cc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c1F 587136755 MAQSBEAHPJVGBL-UHFFFAOYSA-N 332.112 4.536 0 1 EJAF CCOc1ccc(Cl)cc1[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587379060 RNHDRWHGFCFFGX-IBGZPJMESA-N 345.826 4.510 0 1 EJAF COc1cc2c3c(c1)O[C@@](c1cc4ccccc4o1)(C(C)C)[C@@H](C2)C3=O 587455151 JXCGTYQFSOAYBH-AOMKIAJQSA-N 348.398 4.740 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1nccc(Cl)c1C)CC2=O 587460039 LAUMWJPIVMOOPC-LJQANCHMSA-N 345.826 4.582 0 1 EJAF CCNc1cc(-c2ccccn2)nc(Nc2ccc(F)c(Cl)c2)n1 1772657306 HYJVEKIGFISEAJ-UHFFFAOYSA-N 343.793 4.507 0 1 EJAF CC(C)(C)c1ccc(-c2cnc3cnc(-c4ccncc4)cn23)cc1 1857597397 TXIKOSCQYMKOAO-UHFFFAOYSA-N 328.419 4.756 0 1 EJAF CC(C)CNC(=O)c1c(-c2ccccc2F)noc1-c1ccsc1 775437 ADZJWDLSHSDFRM-UHFFFAOYSA-N 344.411 4.595 0 1 EJAF FC(F)(F)c1ccccc1-c1nccc(NCc2ccccc2)n1 4267783 LXXWUOPGIZLYDI-UHFFFAOYSA-N 329.325 4.775 0 1 EJAF C[C@@](O)(c1cc2cc(Cl)c(C(F)(F)F)cc2[nH]1)C(F)(F)F 28818423 CBOMOKRIUZLBGQ-SNVBAGLBSA-N 331.643 4.610 0 1 EJAF Fc1ccc(Oc2ccc(OCCO[C@@H]3CCCCO3)cc2)cc1 28824646 JFASKZWZJGDOCG-LJQANCHMSA-N 332.371 4.540 0 1 EJAF CC[C@H]1CCC[C@]23CCN(CC4CCC4)[C@H](Cc4ccc(O)cc42)[C@H]13 40663070 CYFYRIVKNQIWBN-DWJNZPNVSA-N 339.523 4.887 0 1 EJAF CN1[C@H]2CC[C@H]1CC(OC(c1cccc(F)c1)c1cccc(F)c1)C2 100834205 REWRBJXOTYIRQA-OALUTQOASA-N 343.417 4.696 0 1 EJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3Cc4occc4[C@H](C)[C@@H]3CC[C@@H]12 166780367 CKWZZMAZBSXPHZ-RWSULFPFSA-N 330.468 4.951 0 1 EJAF Cc1cc(Br)c2nc(=S)n(-c3ccccc3)c(O)c2c1 254130881 HLIIGZONXYZGAU-UHFFFAOYSA-N 347.237 4.532 0 1 EJAF C[C@H](c1nc2ccc(Oc3ccccc3)cc2[nH]1)n1cc(Cl)cn1 587082595 SUTSOOAXZIXJED-GFCCVEGCSA-N 338.798 4.814 0 1 EJAF FC(F)(F)[C@H]1C[C@@H]1c1nc2cc(Br)cc(Cl)c2[nH]1 587092867 HNEOCCCTIJZCML-WDSKDSINSA-N 339.542 4.645 0 1 EJAF C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(Cl)nc2[nH]1 587114046 QKERWQHQYHTJEN-SECBINFHSA-N 339.748 4.976 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1ccc(C(F)(F)F)c(C)c1)[C@@H](C2)C3=O 587421146 NXSCFVIGIHEXTJ-SCLBCKFNSA-N 348.320 4.511 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(Cl)s1)CC2=O 587493323 FUDIJTLYSMGEBV-KRWDZBQOSA-N 336.840 4.940 0 1 EJAF Cc1ccc(-c2[nH]c3c(C(=O)O)cccc3c2OCC(F)(F)F)cc1 587637043 AUJHTPFNWIFSNV-UHFFFAOYSA-N 349.308 4.783 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@H]2C2CCC2)N1 587817706 ADVMLUNLAODLGU-ANTHHZPCSA-N 338.264 4.528 0 1 EJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2c(F)cnc(Cl)c2[nH]1 587952601 ULJPKMLSNBHDFP-UMNHJUIQSA-N 325.815 4.797 0 1 EJAF Cc1ccc([C@@]2(C)NCCc3cc(-c4ccccc4)ccc32)cc1O 962669113 OINBDUNJIBHODR-HSZRJFAPSA-N 329.443 4.777 0 1 EJAF CC(C)[C@@]1(c2ccccc2)ON(c2ccccc2C(F)(F)F)C1=O 36387708 TXCUZFRCEXPQRJ-KRWDZBQOSA-N 335.325 4.535 0 3 EJAF COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCC2 13761423 UTFOJGQFAPRIEA-NRFANRHFSA-N 349.518 4.778 0 1 EJAF CC(C)(C)c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1 26000288 ZIOWRVYSEUCKST-UHFFFAOYSA-N 325.481 4.506 0 1 EJAF Cc1sc(C(=O)O)c(C(=O)c2ccc(-c3ccccc3)cc2)c1C 27309006 MBKKCCDSSOCVHB-UHFFFAOYSA-N 336.412 4.961 0 1 EJAF Cc1c(-c2ccnc(N)n2)sc2ccc(Cc3ccccc3)cc12 49047891 VEENBSCKZKHPIB-UHFFFAOYSA-N 331.444 4.840 0 1 EJAF CCCCC(=O)[C@]12C[C@]1(CCCC)c1cc(Cl)ccc1NC2=O 101048800 VHVTVOIASZETTA-MOPGFXCFSA-N 333.859 4.870 0 1 EJAF c1cc[n+](CCCCCCCCC[n+]2ccc3ccccc3c2)cc1 103240447 JUWPVFGGRPLWHB-UHFFFAOYSA-N 334.507 4.846 0 1 EJAF CC(=O)O[C@H]1C[C@@]23CC[C@H]4c5ccoc5C=C[C@@]4(C)[C@H]2CC[C@@H]1C3 169367450 FVTKMQSBOVZXDA-JDZCQWAQSA-N 326.436 4.928 0 1 EJAF CCSC[C@@H]([C@@H](O)c1ccc(Cl)cc1)n1cnc2ccccc21 473109215 QZUIUICXKAXZNK-ROUUACIJSA-N 346.883 4.718 0 1 EJAF COc1ccc(C=O)c2cc(-c3nc4cc(Cl)c(C)cc4[nH]3)oc12 586904478 VKBVRRBQPSHTLL-UHFFFAOYSA-N 340.766 4.759 0 1 EJAF Cc1cncc2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)[nH]c12 587112503 NNFOZNOZOLLRHI-UHFFFAOYSA-N 328.297 4.500 0 1 EJAF CC(C)CO[C@@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1(C)C 587523331 LHDCLQKUHBTMQX-DENIHFKCSA-N 342.479 4.741 0 1 EJAF Cc1cc(C)cc(OCc2nc3ccc(F)c(Br)c3[nH]2)c1 587564019 FAADHEXHQIZQQU-UHFFFAOYSA-N 349.203 4.660 0 1 EJAF Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)Nc1ccc(Cl)cn1 587629224 YXUSBLXTOQBKCO-UHFFFAOYSA-N 338.169 4.570 0 1 EJAF Cc1c(F)ccc2nc(-c3cc(OCc4ccccc4)ccc3O)[nH]c12 587782548 PJYZBDDAKMVURA-UHFFFAOYSA-N 348.377 4.962 0 1 EJAF Cc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C 587817698 DQJYAROZZPBHFB-KPZWWZAWSA-N 348.259 4.829 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC(C)(C)C2)N1 587818732 FLILWOIQUJFGSW-QLJPJBMISA-N 326.253 4.528 0 1 EJAF N=C(N)c1ccc2[nH]c(-c3cc(-c4ccc(F)cc4)ccc3O)cc2c1 653830208 HLEBMKHWFJIKMB-UHFFFAOYSA-N 345.377 4.631 0 1 EJAF C[C@]12CC[C@@H]3c4ccc(O)c(-c5ccncc5)c4CC[C@H]3[C@@H]1CC[C@@H]2O 1857748411 QUAJDOUGOUDZJB-RHDNAEHESA-N 349.474 4.671 0 1 EJAF COc1cccc([C@@H]2C[C@@H](c3ccc(C(C)C)cc3)n3ncnc3N2)c1 2472012 SHCONDSQSFZVHA-PMACEKPBSA-N 348.450 4.556 0 1 EJAF CCCCCC[C@@H]1CC(=O)[C@@H]2CCCC[C@@]23CC[C@@H](CCl)N13 17251883 XOWGCGQWYJZFAT-VUHPKUFZSA-N 325.924 4.930 0 1 EJAF biogenic Oc1cc(-c2[nH]c(-c3ccco3)nc2-c2ccncc2)ccc1Cl 28566567 AIHXMCSSAUGRNS-UHFFFAOYSA-N 337.766 4.758 0 1 EJAF O=C(c1cccc(C(F)(F)F)c1)[C@@H](O)c1cccc(C(F)(F)F)c1 28713880 MQIGCVRNAYRHGV-ZDUSSCGKSA-N 348.242 4.641 0 1 EJAF CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)NOC 29563622 DEHCOVPAEXDTJB-YJSMBUJGSA-N 349.515 4.781 0 1 EJAF O=C1O/C(=C\c2ccc(C(F)(F)F)cc2)C=C1Cc1ccccc1 103220875 SQBCEJDBXGENEU-BOPFTXTBSA-N 330.305 4.772 0 1 EJAF O[C@]1(C(F)(F)F)c2[nH]c3cc(Cl)c(Cl)cc3c2CC[C@H]1F 118631129 KGYITEFEOAWUCU-PWSUYJOCSA-N 342.119 4.509 0 1 EJAF O[C@H]1CC2(N3CCCC3)C[C@H](c3ccccc3)C1[C@H](c1ccccc1)C2 169355009 IGMABIWVOAZCKV-VOZKMPIISA-N 347.502 4.563 0 1 EJAF CCC(=O)N[C@@H]1CCCc2c(-c3ccc(Cl)c(Cl)c3)cncc21 205714832 QOFFJVVNMHLAQS-QGZVFWFLSA-N 349.261 4.959 0 1 EJAF Clc1ncc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)nc-2[nH]1 587049982 NLLJLOFAKUSPQH-BQBZGAKWSA-N 339.613 4.536 0 1 EJAF Clc1ccc(-c2nc3c(Cl)ncc(Br)c3[nH]2)cc1 587069972 NGSUQNQLUDXAJI-UHFFFAOYSA-N 343.011 4.694 0 1 EJAF O=C1c2ccc(O)cc2O[C@]2(CCCC[C@@H]2F)[C@@H]1c1ccc(F)cc1 587336426 MYCLMWJOPVXCDR-NSHGMRRFSA-N 344.357 4.541 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H]1C[C@H]1c1ccc(Cl)s1)O2 587411695 FTYRABJPXUVIMC-QAMHXRKUSA-N 347.867 4.820 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc3c(ccn3C)c1)CC2=O 587474387 DBHRUGBGWWADIF-HXUWFJFHSA-N 335.403 4.543 0 1 EJAF CC(=O)c1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587522629 JOZWSNPERIDYRU-JOCHJYFZSA-N 334.415 4.649 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](CCC(F)(F)F)N1 587709043 HLOZKDMHKAJVQK-XVKPBYJWSA-N 340.158 4.506 0 1 EJAF CCC[C@H](C)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587813504 OEGLONIPRCTWBW-USBNGQNGSA-N 328.269 4.774 0 1 EJAF COc1ccc2cc([C@@H](C)c3nc4c(Cl)ccnc4[nH]3)ccc2c1 587936054 QILNTVFKGVJDCS-LLVKDONJSA-N 337.810 4.925 0 1 EJAF COC1([C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)CCCCC1 962694586 CFHSGYJDIPDPPG-KXBFYZLASA-N 349.515 4.580 0 1 EJAF CC(C)=CCC/C(C)=C/CNC(=O)c1cc2c(F)cc(F)cc2[nH]1 1857599051 DDUHBJVMUUPUJJ-NTUHNPAUSA-N 332.394 4.869 0 1 EJAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2C(=O)c3oc(C)c(C)c3C[C@@]2(C)[C@@H]1C 2356523368 PLTDSFJXYWTYFF-SJBXNIEPSA-N 344.451 4.566 0 1 EJAF CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)NCCC3)cc1 13606868 NIHRJDMPSWVCEM-MDWZMJQESA-N 334.463 4.994 0 1 EJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](C)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13643113 XIOWWQMQGWWYPS-LSPUUKNNSA-N 332.528 4.841 0 1 EJAF O[C@H](c1ccc(F)cc1)C1CCN(CCCCc2ccccc2)CC1 13740932 VDIAGIXWYFPSJN-JOCHJYFZSA-N 341.470 4.594 0 1 EJAF CC(C)=C1CC[C@H](C)[C@]2(C[C@@H](c3ccoc3)OC2=O)[C@@H]1CCC=O 14693553 BOQOIFVINSIRKN-XBQLCILLSA-N 330.424 4.616 0 1 EJAF biogenic Oc1ccccc1-c1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1 36222963 NNHWDYPGAQBAMO-UHFFFAOYSA-N 331.350 4.650 0 1 EJAF CCOC(=O)c1cc2ccc3ccccc3n2c1C(=O)c1ccccc1 71295937 BEFVCJNJMPYVKO-UHFFFAOYSA-N 343.382 4.500 0 1 EJAF O=C(C1CCC1)N1CCC[C@@H]1c1ccc(-c2cccc(Cl)c2)nc1 72176638 PQDMOMITSWRZAF-LJQANCHMSA-N 340.854 4.866 0 1 EJAF Cc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](CO)C[C@@H]1c1ccccc1 223283198 GPVRSVAIVVQZMJ-XMSQKQJNSA-N 348.490 4.730 0 1 EJAF Brc1ccc2c(c1)[C@@H]1[C@@H]3CCCCN3[C@@H]2[C@H]2CCC[C@H]21 254025940 XCQPRABADLVMAZ-LTCQIXDTSA-N 332.285 4.872 0 1 EJAF CCOc1cccc(-c2nc(CN3CC[C@@H]4CCCC[C@H]4C3)co2)c1 299810915 VJYLSDBMOANOHT-WMZOPIPTSA-N 340.467 4.752 0 1 EJAF Cc1ccc2c(ccc3nc(CSCc4ccsc4)[nH]c32)n1 587025792 ODCXRYDQFHIBGR-UHFFFAOYSA-N 325.462 4.914 0 1 EJAF CCn1ccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)n1 587096176 FAEQVTAIBLTLPI-UHFFFAOYSA-N 339.398 4.638 0 1 EJAF Fc1cc2nc(Cc3ccccc3C(F)(F)F)[nH]c2c(F)c1F 587106773 LQFMVIBIUVEBEN-UHFFFAOYSA-N 330.231 4.590 0 1 EJAF Nc1ccc(/C=C/c2nc3cccc(OCc4ccccc4)c3[nH]2)cc1 587251477 FTYWNTOEPKLFME-SDNWHVSQSA-N 341.414 4.895 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(Cl)cc(C)c1O)CC2=O 587462868 RVQYSGYKZHGKFA-QGZVFWFLSA-N 346.810 4.719 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1c(O)ccc3ccccc13)CC2=O 587478673 BIOHXXASQKCCCZ-HXUWFJFHSA-N 348.398 4.910 0 1 EJAF COc1cccc2c1CCC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587524969 OCWZIRVLARNGRG-QHCPKHFHSA-N 348.442 4.771 0 1 EJAF COc1cccc(NC(=O)c2c(C)[nH]c3c(C)cc(Cl)cc23)c1 587627233 QDNIZNQJCYFNSP-UHFFFAOYSA-N 328.799 4.699 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(Cc3cccc(Br)c3)n1)O2 587871736 AQVPAOCDORYHKE-UHFFFAOYSA-N 345.171 4.606 0 1 EJAF C(=C1C2CC3CC(C2)CC1C3)c1nc2cc3c(cc2[nH]1)OCCCO3 587966669 KJLAELNBRFZFHI-UHFFFAOYSA-N 336.435 4.564 0 1 EJAF Cc1cc([C@H]2c3c(F)cccc3C[C@@H]3CCCN32)n(C2CCCC2)n1 963109474 UUUKKQPQQCWYSK-UWJYYQICSA-N 339.458 4.556 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@@]12C=C(C)N(C)c1ccc(N)cc12 963259651 SFCOTNRUFGKJJY-QMHKHESXSA-N 347.506 4.523 0 1 EJAF O=[S@](Cc1cncs1)[C@H](c1ccccc1)c1ccc(Cl)cc1 1857563264 VUCCVUMORSZKOG-VGOFRKELSA-N 347.892 4.835 0 1 EJAF COc1c2cc(c(O)c1OC)CCCC=CCCc1ccc(O)c-2c1 2356389030 DERKWAJDBPHDET-UHFFFAOYSA-N 340.419 4.607 0 1 EJAF CSc1ccc(CN2CC[C@](C)(Oc3ccccc3F)C2)cc1 61906069 CIMINHLSOFDDSO-IBGZPJMESA-N 331.456 4.591 0 3 EJAF O=c1[nH]c2cc(-c3ccc(F)cc3)ccc2c(-c2ccccc2)c1O 96923949 PUOAKVDYNBHSKB-UHFFFAOYSA-N 331.346 4.707 0 1 EJAF Cc1ccc(-c2cc([C@@H](O)C[C@@H]3CCCCN3)c3ccccc3n2)cc1 169334797 LBYJCUPVTZVJIM-MBSDFSHPSA-N 346.474 4.776 0 1 EJAF CC(C)c1cc(-c2nc3cccc(C(=O)O)c3[nH]2)c(O)c(C(C)C)c1 586896609 OUBKRYIOPQCWSA-UHFFFAOYSA-N 338.407 4.881 0 1 EJAF CCCC(Br)(CCC)c1nc2cc(Cl)ncc2[nH]1 586971314 RFDKLQWEGAWPHC-UHFFFAOYSA-N 330.657 4.802 0 1 EJAF COc1cc2nc(-c3cccc(-c4ccsc4)c3)[nH]c2cc1OC 587026982 LMSUISHGFHBWJD-UHFFFAOYSA-N 336.416 4.976 0 1 EJAF Clc1cccc(Cl)c1[C@@H]1C[C@H]1c1nc2cc3c(cc2[nH]1)OCO3 587050808 QTKVJLWAIQWOIT-RKDXNWHRSA-N 347.201 4.870 0 1 EJAF NC[C@H](Cc1ccc(Cl)cc1)c1nc2cc3ccccc3cc2[nH]1 587068743 CXELUJHJQDJFBD-INIZCTEOSA-N 335.838 4.655 0 1 EJAF COc1cc2nc(-c3cccc(C(F)(F)F)c3)[nH]c2cc1Cl 587114293 YPJYURQSTHSXIO-UHFFFAOYSA-N 326.705 4.911 0 1 EJAF O=C1C[C@@H](c2ccc3cccc(F)c3n2)Oc2c1ccc1c2CCCC1 587508561 PXAYAOLCOACBCO-FQEVSTJZSA-N 347.389 4.959 0 1 EJAF Cc1ccc2c(c1)[C@@]1(C=CO2)CC(=O)c2ccc3c(c2O1)CCCC3 587529540 BITUVRLXMCOVOQ-JOCHJYFZSA-N 332.399 4.641 0 1 EJAF O=C1CC(c2ccco2)(c2ccco2)Oc2c1ccc1c2CCCC1 587533642 SBUZCPSPFFLIKT-UHFFFAOYSA-N 334.371 4.660 0 1 EJAF COc1ccc(OC)c(-c2nc(-c3cc(F)ccc3F)cs2)c1 587922118 HKWCFKRFRCEBRF-UHFFFAOYSA-N 333.359 4.773 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](CCc2ccc(OC)cc2)N1 962956966 ZCYKMPRBUOPCKB-KKSFZXQISA-N 334.463 4.775 0 1 EJAF CC[C@@H](Oc1ccc(-c2cc(=S)ss2)cc1)C(=O)OC 1229908822 UAQLPLARQDDQFS-LLVKDONJSA-N 326.464 4.536 0 1 EJAF O=C(Nc1ccc2sc(-c3ccccc3)nc2c1)N1CCCCC1 1772609120 MRKKUSUROFDBNL-UHFFFAOYSA-N 337.448 4.981 0 1 EJAF CC(=O)OCC1=CC[C@H]([C@H](C)CCC=C(C)C)[C@H](O)[C@H]2C(C)=CC[C@@H]12 2356484121 JGLGOBNZXSIMNJ-OUQVEZOVSA-N 346.511 4.822 0 1 EJAF CC=CC=C[C@@H]1OC(=O)c2cc(C(=O)O)cc(-c3ccccc3)c2[C@@H]1C 2356816375 DAMIYZRHNWHJME-KUHUBIRLSA-N 348.398 4.827 0 1 EJAF Clc1ccc(OCCNCc2ccccc2)c2c(Cl)c[nH]c12 1903130 MOXUIBWAFLAGIL-UHFFFAOYSA-N 335.234 4.643 0 1 EJAF Nc1sc2c(c1C(=O)c1ccc(Cl)c3ccccc13)CCC2 13493362 HQVQCIJEENNFMU-UHFFFAOYSA-N 327.836 4.857 0 1 EJAF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC=C2n1ccnc1 13509687 JBDFGDJIQMKOLL-YMYKFTITSA-N 336.479 4.866 0 1 EJAF CC(C)c1nc(=O)c2ccccc2n1-c1cccc(C(F)(F)F)c1 27636281 YTTFXOCIGACPME-UHFFFAOYSA-N 332.325 4.528 0 1 EJAF CN(C)C[C@@H]1Cc2c(Cl)ccc3c2N(C1)c1ccccc1S3 28000715 YQNNVZNLNAKTMS-LBPRGKRZSA-N 330.884 4.677 0 1 EJAF CC[C@@H]1CCCCN1CCCC(O)(c1ccccc1)c1ccccc1 29554464 SONPPSJZVAYQBU-JOCHJYFZSA-N 337.507 4.967 0 1 EJAF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)CCC2)cc1 29567430 HOSYGKVNPGROMA-UHFFFAOYSA-N 340.419 4.816 0 1 EJAF CC(C)(C)C(=O)Cc1nsc(Nc2ccc(Cl)c(Cl)c2)n1 82052497 JAAPZKWIVPMULA-UHFFFAOYSA-N 344.267 4.746 0 1 EJAF Cn1c2ccccc2c2cc([C@@H]3CC(c4ccccc4)=NN3)ccc21 84726647 PMXJBSWQMGDQQN-FQEVSTJZSA-N 325.415 4.770 0 1 EJAF CCCNc1cc(NC(=O)c2ccc(F)cc2)cc(C(F)(F)F)c1 299835951 FJEQNXSKGGBBDD-UHFFFAOYSA-N 340.320 4.919 0 1 EJAF CC[C@H]1OCCC[C@@H]1c1nc2cc(Br)cc(Cl)c2[nH]1 586914690 XSSSLWMLROINIH-JOYOIKCWSA-N 343.652 4.651 0 1 EJAF CCCC(Br)(CCC)c1nc2ccnc(Cl)c2[nH]1 586970170 AYVHKKXKCFEFOC-UHFFFAOYSA-N 330.657 4.802 0 1 EJAF O=C1c2ccccc2-c2cc(C3CCSCC3)nc3ccc(O)c1c23 586993786 OWWXIVLKHAVBGY-UHFFFAOYSA-N 347.439 4.762 0 1 EJAF COc1cc(OC)c2[nH]c(C3(c4ccc(Cl)cc4)CCC3)nc2c1 587073675 JIWQQINYUXEWEE-UHFFFAOYSA-N 342.826 4.704 0 1 EJAF COc1cc2c3c(c1)O[C@@](c1ccccc1Cl)(C(C)C)[C@@H](C2)C3=O 587421066 RSTZMEBEJVHBCG-MGPUTAFESA-N 342.822 4.648 0 1 EJAF CCCc1c(O)ccc2c1OC1(CC2=O)CC(c2ccc(F)cc2)C1 587471725 MTFIVADELIAXSC-UHFFFAOYSA-N 340.394 4.765 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CCc3c1[nH]c1ccccc31)CC2=O 587487490 VVDHDHWXDURQMI-QFIPXVFZSA-N 347.414 4.633 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc3ccccc3n1)CC2=O 587487997 FZPBUTMCOISQKI-FQEVSTJZSA-N 333.387 4.599 0 1 EJAF CC(C)C[C@@]1(C(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601209 RMAHCGJIFLRRNK-RXVVDRJESA-N 340.419 4.795 0 1 EJAF CCCCC[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813974 RKMKSNWNXUSRPZ-MEDUHNTESA-N 328.269 4.918 0 1 EJAF Cc1ccccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587820746 QQGKUKVYBYTURB-PIGZYNQJSA-N 334.232 4.520 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C)C(C)(C)C)N1 587821707 XCNTWAOVHHUJCQ-FTGAXOIBSA-N 328.269 4.846 0 1 EJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2ccc(Cl)c(C)c2[nH]1 587931201 RHRXBMKYNAVVDR-DJJJIMSYSA-N 326.827 4.979 0 1 EJAF COc1ccc(NC(=O)c2cccc3c(-c4cccnc4)coc23)cc1 61902414 WUBLALSSEJQFKQ-UHFFFAOYSA-N 344.370 4.756 0 3 EJAF CCc1cc(Cl)c2oc3[nH]c(Cl)c(Cl)c3c(=O)c2c1O 11044 OMHHHZRYNBZJEK-UHFFFAOYSA-N 332.570 4.503 0 1 EJAF biogenic,investigational CC(=O)OC[C@]1(O)CC[C@@]23C[C@@H]1C[C@@H]2CC[C@H]1C(C)(C)CCC[C@@]13C 5664176 DDKAEQWOGQNVRK-HLMGQEERSA-N 348.527 4.713 0 1 EJAF CC(C)=CCOc1cc(O)c2c(c1C)O[C@H](c1ccccc1)CC2=O 6068993 NMCPIRNLKGZEMU-IBGZPJMESA-N 338.403 4.752 0 1 EJAF biogenic CCOc1cccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn12 40423782 JMOUGAPUFGPCPC-UHFFFAOYSA-N 333.366 4.601 0 1 EJAF CCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1 95562600 GVGCTOJULNOVNO-UHFFFAOYSA-N 326.450 4.681 0 1 EJAF CN1[C@@H]2CC[C@@H]1CC(CCNC(c1ccccc1)c1ccccc1)C2 100897290 ALPHRFUELPDGHE-FGZHOGPDSA-N 334.507 4.629 0 1 EJAF CCCc1nc2cccnc2n1-c1ccc(Nc2ccc(C)cn2)cc1 169352731 OXAKSJQLHLRYAW-UHFFFAOYSA-N 343.434 4.820 0 1 EJAF Cc1cc(Cl)cc2c1NC(=O)[C@@H]2c1[nH]c2ccccc2c1N=O 169723263 IIASNOJFHRNMQV-ZDUSSCGKSA-N 325.755 4.612 0 1 EJAF CC(=O)O[C@@]1(CO)C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 238736463 MABCYTNXYSHQPI-AMOFBSHKSA-N 348.527 4.713 0 1 EJAF Cc1cc(C)c2[nH]c(CCNc3ccc(Br)cc3)nc2c1 586996472 UYIXBTXSMUEDCD-UHFFFAOYSA-N 344.256 4.597 0 1 EJAF Cc1ccc2c3c(c4c(nc13)[C@H]1O[C@]1(C)CC4)-c1ccccc1C2=O 587103620 ZABQTSITFAYVQB-FGZHOGPDSA-N 327.383 4.531 0 1 EJAF CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2ccc(Cl)cc2[nH]1 587233521 QBYNNSPTETZLFP-CHWSQXEVSA-N 349.862 4.767 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H]([C@@H](C)CCc1ccccc1)CC2=O 587489613 PJYLNKYGQGTUBA-YCRPNKLZSA-N 338.447 4.947 0 1 EJAF Cc1cccc(CC[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1F 587508073 YLAFXFBJAMJQLK-KRWDZBQOSA-N 338.422 4.980 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C2CCC2)(C2CC2)N1 587815217 KSKCPXYKATYLLH-QGHHPUGFSA-N 338.264 4.528 0 1 EJAF CC[C@@H]1CCCC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587823644 QOFRRZIKFGQXMV-NDGTYSDOSA-N 340.280 4.918 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(-c3ccc(Br)c(F)c3)n1)O2 587874276 SHZFDVKJHGOXEV-UHFFFAOYSA-N 349.134 4.686 0 1 EJAF COc1cccc(C2(c3nc4cc(F)c(F)cc4[nH]3)CCCC2)c1 587930533 HKCYMAIXLVBZQO-UHFFFAOYSA-N 328.362 4.710 0 1 EJAF COc1ccc2cc([C@@H](C)c3nc4cc5cn[nH]c5cc4[nH]3)ccc2c1 587935949 WVWGEYCHBOQFFQ-GFCCVEGCSA-N 342.402 4.753 0 1 EJAF Fc1ccc(NCCNc2ccnc3cc(Cl)ccc23)c(F)c1 1772585416 FASIMSQUNBZXFB-UHFFFAOYSA-N 333.769 4.690 0 1 EJAF CCCCN1CCc2cc(Cl)c(O)cc2[C@H](c2ccccc2)C1 13743903 XSXUSVIDKUVHNZ-SFHVURJKSA-N 329.871 4.836 0 1 EJAF Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12 14975351 SFNDRKNZETUTKF-UHFFFAOYSA-N 344.374 4.721 0 1 EJAF CC(C)=CCN1[C@@H](C)Cn2c(S)nc3cc(Cl)cc(c32)[C@@H]1C 27870596 SIUWCFHEUWWLTD-RYUDHWBXSA-N 335.904 4.710 0 1 EJAF CC(=O)Nc1cccc([C@H]2CC(=O)Oc3ccc4cc(C)ccc4c32)c1 29151386 VNFNKPFHQZSQCW-LJQANCHMSA-N 345.398 4.548 0 1 EJAF Cc1ccccc1CNc1cc(Oc2cccc(Cl)c2)ncn1 82068407 PTPHNRZZAKHLDI-UHFFFAOYSA-N 325.799 4.843 0 1 EJAF COc1ccc2c(c1)oc1c(Nc3ccc(Cl)cc3F)ncnc12 95596027 WQGNDWUXFISTHL-UHFFFAOYSA-N 343.745 4.921 0 1 EJAF CCc1cc2cc(C(=O)C[C@H]3CC[C@@H](OC)CC3)ccc2nc1C 100994195 RHOPMSQZYZATJZ-RHDGDCLCSA-N 325.452 4.884 0 1 EJAF COC(=O)C1=C(C)Oc2ccc3ccccc3c2[C@H]1c1ccc(O)cc1 103232694 LJGWMEBWSCBURX-FQEVSTJZSA-N 346.382 4.517 0 1 EJAF C#CCNc1ccc2nc(C)c(-c3ccc(Cl)c(Cl)c3)nc2c1 223515897 GBTOKXYINGUQOJ-UHFFFAOYSA-N 342.229 4.957 0 1 EJAF Clc1cc(Br)c2[nH]c(-c3occ4c3CCC4)nc2c1 586904975 FMWPFEVRMJWCTM-UHFFFAOYSA-N 337.604 4.728 0 1 EJAF Cc1cc2nc(-c3ccnc(Cl)c3Br)[nH]c2cc1C 586979485 NPSZRKKKWGZRBZ-UHFFFAOYSA-N 336.620 4.658 0 1 EJAF Nc1c(-c2nc3ccc(C(F)(F)F)cc3[nH]2)ccc2ccccc12 587253961 IIPIWJFYMCZOGK-UHFFFAOYSA-N 327.309 4.984 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1ccc(C(F)(F)F)cc1C)[C@@H](C2)C3=O 587422891 VSFSTKAXAYKDPG-KBXCAEBGSA-N 348.320 4.511 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(-c3cn(C)nc3C)c(C(=O)C(F)F)c2c1 587640492 DYECDAJHQQVILL-SNVBAGLBSA-N 345.393 4.838 0 1 EJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H]1C[C@H]1C 587858909 PEGPSOQAGPROEU-KOLCDFICSA-N 339.222 4.552 0 1 EJAF C[C@]1(O)CC[C@H](C2=CCC[C@@H]3CCCC[C@H]23)C[C@@H]2[C@@H]1CC[C@]2(C)O 2356545502 LABNOKXCPAJZGI-BAMNERMJSA-N 332.528 4.841 0 1 EJAF O[C@@H](c1ccc(F)cc1)c1nc(-c2cc3ccccc3o2)cs1 61904021 ITDYOAXDLJWOMV-KRWDZBQOSA-N 325.364 4.777 0 3 EJAF Cc1cccc([C@@H](OC2C[C@@H]3CC[C@H](C2)N3C)c2ccc(F)cc2)c1 13800152 SGOBSDZEJZRANP-PJEZACDQSA-N 339.454 4.865 0 1 EJAF OC(c1cccnc1)(c1cccc(Cl)c1)c1cccc(Cl)c1 27428321 QJMWFIKJGNIMQF-UHFFFAOYSA-N 330.214 4.673 0 1 EJAF CCCCCn1cc(CNCCc2ccccc2)c(=O)c2ccccc21 28864512 LJHJUSGTPMDAPH-UHFFFAOYSA-N 348.490 4.524 0 1 EJAF Cc1cccc(NN2C(S)=N[C@@H](C(C)C)[C@H]2c2ccccc2)c1 29323107 WHAXYLRYHLIYSU-ZWKOTPCHSA-N 325.481 4.689 0 1 EJAF O=C1NC(=O)[C@H](Cc2ccc(Oc3cccc4ccccc34)cc2)S1 45392809 SQYFAZFHLJUQJF-SFHVURJKSA-N 349.411 4.526 0 1 EJAF O=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CC3)[nH]2)cc1 49111958 AGMNPVMHDNNHHQ-UHFFFAOYSA-N 346.430 4.513 0 1 EJAF O=C(Oc1ccc(-c2cc(=S)ss2)cc1)c1cccnc1 205317566 JSYXALZIXFCMPT-UHFFFAOYSA-N 331.443 4.820 0 1 EJAF Oc1ccc(-c2nc(-c3ccc(Nc4ccc(F)cc4)cc3)no2)cc1 473149127 HPEFXLWFMJBURD-UHFFFAOYSA-N 347.349 4.992 0 1 EJAF CC(C)[C@H]1CCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586992066 TYVDNMJHJVMUFZ-GFCCVEGCSA-N 329.399 4.838 0 1 EJAF Cc1ccc(Cc2nc3ccc(F)c(F)c3[nH]2)cc1C(F)(F)F 587095664 PPZPZZLCRLGVOP-UHFFFAOYSA-N 326.268 4.759 0 1 EJAF C[C@@H](c1nc2ccnc(Cl)c2[nH]1)c1ccccc1C(F)(F)F 587097582 LMKGFJFSPSGRRO-MRVPVSSYSA-N 325.721 4.782 0 1 EJAF COc1cccc2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)[nH]c12 587112282 LIWPIFORNRAYCG-UHFFFAOYSA-N 343.308 4.806 0 1 EJAF Cc1ccc2nc(C(C)(C)C(C)(C)NC(=O)OC(C)(C)C)[nH]c2c1C 587201014 DTCSRBPNNAZTAA-UHFFFAOYSA-N 345.487 4.761 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(C(C)C)c3ccccc13)O2 587390766 NVHFDVNZJRTUMS-HXUWFJFHSA-N 334.419 4.819 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CCc1ccc(C(=O)CCc2nc3cccc(C(F)(F)F)c3[nH]2)cc1 587954933 DYOSUOPURKVVLT-UHFFFAOYSA-N 346.352 4.960 0 1 EJAF COc1ccc2c(c1)[C@H](c1cc(OC)c3occ(C)c3c1)N[C@H]1CC[C@@H]21 962995171 MGCQXHHYFIJVEN-LRQRDZAKSA-N 349.430 4.697 0 1 EJAF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)O[C@@]3(O)CC[C@]21C 2356594394 SLWGOYZIAQFRAQ-UVJZNVBJSA-N 334.500 4.693 0 1 EJAF CO[C@@H]1OCC2=CCC=C(C)C[C@H](O)[C@H]([C@@H](C)CCC=C(C)C)[C@@H]21 2356797238 NRNRQQVQNKEZMS-OFOKGCAXSA-N 334.500 4.631 0 1 EJAF CCN(CCc1ccccn1)C1c2ccccc2Oc2ccccc21 28232261 FXCOVAWCVPPTOY-UHFFFAOYSA-N 330.431 4.841 0 1 EJAF COCCSc1nc(C)nc2sc3c(c12)-c1ccccc1CC3 35845923 SOLPUSXWJNOZAZ-UHFFFAOYSA-N 342.489 4.504 0 1 EJAF Cc1ccc(C(=O)N2CC(=O)c3ccccc3-c3ccccc32)cc1 40975937 FQNVCQZMLKZZBC-UHFFFAOYSA-N 327.383 4.505 0 1 EJAF O[C@@](c1ccc(Cl)cc1)(c1cccnc1)c1ccc(Cl)cc1F 72101700 KCGLWIFUYTWECL-SFHVURJKSA-N 348.204 4.812 0 1 EJAF Fc1ccccc1CNc1cc(Oc2cccc(Cl)c2)ncn1 82067768 HAVICZXBMIAXCU-UHFFFAOYSA-N 329.762 4.674 0 1 EJAF O/C(=C\C1=NC[C@@H](c2ccccc2)O1)c1ccc(Br)cc1 104701146 SWEXFJGJKCZMAN-IZNAZMGOSA-N 344.208 4.518 0 1 EJAF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3ccccc3[nH]2)cc1 586879462 IOZVUPZPSJFTSB-UHFFFAOYSA-N 328.371 4.904 0 1 EJAF O=C1CCC[C@@H](c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)CC1 586884328 MZGDYYBSRMGAOE-MRVPVSSYSA-N 330.737 4.852 0 1 EJAF Oc1cccc(CCCCc2nc3cc(Cl)nc(Cl)c3[nH]2)c1 586896715 VTNCRSPKKITYOE-UHFFFAOYSA-N 336.222 4.536 0 1 EJAF COc1cc2nc(CCc3cc4ccccc4o3)[nH]c2cc1Cl 586903076 FPEDDPHXAWNYLO-UHFFFAOYSA-N 326.783 4.756 0 1 EJAF CC(C)(Cl)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587008596 MPVPBHVHUXHPCQ-UHFFFAOYSA-N 341.558 4.818 0 1 EJAF Cc1ccc2c(ccc3nc([C@H]4SCCc5sccc54)[nH]c32)n1 587037337 UBPCXUZQAUUAEG-KRWDZBQOSA-N 337.473 4.860 0 1 EJAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1cc[nH]c1)CC2=O 587487003 VDBHRPZAYWIFED-JOCHJYFZSA-N 347.414 4.582 0 1 EJAF CC(C)[C@@]1(c2ccc(F)cn2)CC(=O)c2ccc3c(c2O1)CCCC3 587510125 UVIYZLNMZDIRDJ-OAQYLSRUSA-N 339.410 4.616 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CC(C(C)(C)C)C2)N1 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587160743 GAHQYTKCAUNXBF-STQMWFEESA-N 336.288 4.872 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(F)ccc1F)CC2=O 587465626 GBIPNXNKXYDQLK-IBGZPJMESA-N 332.346 4.504 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H]([C@@H](C)c1ccc(F)cc1)CC2=O 587467210 PBKVSOCTSGGIJQ-HXPMCKFVSA-N 328.383 4.621 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc(C)ccc1OCC)CC2=O 587481744 SABUDKOTZDXWSU-FQEVSTJZSA-N 340.419 4.758 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@H]2C2CC2)N1 587823074 OBHZPYIUIANWFF-ANTHHZPCSA-N 338.264 4.528 0 1 EJAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2cc(Cl)cc(C)c2[nH]1 587932165 UYRMOPSXSHGDNR-KUHUBIRLSA-N 326.827 4.979 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@@]12CCCc1cc(OC)ccc12 963236911 YEYFSTLWLBUUND-UZUQRXQVSA-N 335.491 4.932 0 1 EJAF CO[C@@H]1Cc2ccccc2C2(CCC(NCC3CCCCC3)CC2)O1 1857547027 QANFZJPWWAIUST-IRQNMHNUSA-N 343.511 4.540 0 1 EJAF COc1ccc2cc([C@@H](C)c3nnc(-c4ccc(O)cc4)o3)ccc2c1 1857766257 HFZLCNDKTHEBPC-CYBMUJFWSA-N 346.386 4.756 0 1 EJAF COc1ccc(-c2coc3c(C(=O)NCC(C)C)cccc23)c(C)c1 61895803 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0 1 EJAF CC[C@H](C)Cn1c(-c2ccsc2)nc2c(NCC(C)C)ncnc21 82177972 KOQVLMXEHTUAJI-ZDUSSCGKSA-N 343.500 4.669 0 1 EJAF COc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C)c1 113898790 XEPKGLUNXDVLPU-UHFFFAOYSA-N 348.402 4.816 0 1 EJAF COC(=O)c1cccc2nc([C@@H](C)c3ccccc3C(F)(F)F)[nH]c12 587097958 MFYULSLZNDTSFK-JTQLQIEISA-N 348.324 4.520 0 1 EJAF Cc1cc2nc([C@H](NC(=O)OC(C)(C)C)C3CCCC3)[nH]c2cc1C 587223449 BQHVPHHIPCMBIA-QGZVFWFLSA-N 343.471 4.936 0 1 EJAF CC[C@@H](C)c1ccc(OC)c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587399465 KUYXEGUTROVDLX-ZUOKHONESA-N 339.435 4.806 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(c1cc4sccc4s1)[C@@H](C2)C3=O 587449970 CRXOZXGZZQVRBG-VOJFVSQTSA-N 342.441 4.634 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](C[C@@H](C)c1ccc(C)o1)CC2=O 587487057 YLFBUVZYECBARM-OCCSQVGLSA-N 328.408 4.774 0 1 EJAF COc1ccc(F)c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587503308 GFNDGDPIPVDFGL-NRFANRHFSA-N 340.394 4.594 0 1 EJAF COc1cccc(C[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587525638 QZDVRQTUXCPVOD-JOCHJYFZSA-N 336.431 4.541 0 1 EJAF 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INGLEFFAPJCXTI-UHFFFAOYSA-N 330.790 4.541 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C2=CC=CC=CC2)N1 587823530 PVPOGWQCVIYZGI-GTNSWQLSSA-N 334.232 4.606 0 1 EJAF FC(F)(F)c1ccc(/C=C/CNCc2cccc3cc[nH]c23)cc1 1772581029 CFAZSHIMBDUOAG-NSCUHMNNSA-N 330.353 4.990 0 1 EJAF CN[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]24CN(C)[C@H](C)[C@@H]2CC[C@@H]34)C1 2356684548 ROMMFYOMFNJWDB-YZZNHMQTSA-N 344.587 4.547 0 1 EJAF CC(=O)Oc1cc(C)ccc1[C@@]1(C)CCC(=CBr)[C@@H]1C 2356787187 BGQOFGJMINHOHF-SJCJKPOMSA-N 337.257 4.887 0 1 EJAF Cc1cccc2c1CCc1ccccc1[C@H]2OC1C[C@@H]2CC[C@H](C1)N2C 3633960 RKIQFVVDNLFUNH-NNYGOGDTSA-N 347.502 4.825 0 1 EJAF N=c1c2c(n(Cc3c(Cl)cccc3Cl)c3c1CCC3)CCCC2 5511341 KFMILESZWIOHKL-UHFFFAOYSA-N 347.289 4.690 0 1 EJAF biogenic CC[C@@H](c1ccc(Cl)cc1)[C@H](c1ccc(OC)cc1)n1cncn1 6412014 GKZYQWVDNLTPEU-OALUTQOASA-N 341.842 4.723 0 1 EJAF CC1=CC(=O)CC(C)(C)[C@]12CC[C@](C)(Cl)[C@@H](Br)C2 14860846 HUEHBYCLTKTTRM-QEJZJMRPSA-N 333.697 4.863 0 1 EJAF biogenic CCCCCCOC[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1CCCCCCC(=O)O 26398225 ISYHYONVOYIEAJ-MKXGPGLRSA-N 340.504 4.802 0 1 EJAF COc1ccc2[nH]c3c(c2c1)CCN(CCCCc1ccccc1)C3 29393171 MFXSVCSYLUFTCW-UHFFFAOYSA-N 334.463 4.558 0 1 EJAF Cc1ccc([C@@H](C)O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144321713 LWGDHQMVWAURIP-CQSZACIVSA-N 346.430 4.612 0 1 EJAF Clc1[nH]c2ccccc2c1-c1nc2cc3c(cc2[nH]1)OCCCO3 587088012 RPEJRLIHPSSCSC-UHFFFAOYSA-N 339.782 4.526 0 1 EJAF Cc1ccc2c3c(c4c(nc13)[C@@]1(C)C[C@@H]1CC4)-c1ccccc1C2=O 587100596 LSNHLGIHGGKWCX-NPMABZOXSA-N 325.411 4.978 0 1 EJAF CC(C)n1cc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cn1 587105351 ZCXUBJXJSYORTD-UHFFFAOYSA-N 339.398 4.891 0 1 EJAF Cc1cnc2[nH]c(-c3cnc4ccc(C(F)(F)F)cc4c3)nc2c1 587113751 YYOGWZFASJEIAG-UHFFFAOYSA-N 328.297 4.500 0 1 EJAF CCOC(=O)c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1 587364069 WTODCIXTPASBHX-UHFFFAOYSA-N 347.370 4.833 0 1 EJAF COc1cc2c3c(c1)O[C@](c1ccccc1Cl)(C(C)C)[C@@H](C2)C3=O 587421067 RSTZMEBEJVHBCG-YWZLYKJASA-N 342.822 4.648 0 1 EJAF COc1cc2c3c(c1)O[C@](c1ccccc1)(C1CCCCC1)[C@@H](C2)C3=O 587446026 ROVACTGHTKPTPL-WMZHIEFXSA-N 348.442 4.918 0 1 EJAF O=C1C[C@H](c2c[nH]c3cccc(F)c23)Oc2c1ccc1c2CCCC1 587505250 IAJCGBVRNYCZAN-LJQANCHMSA-N 335.378 4.892 0 1 EJAF O=C1C[C@@H](c2cccc(OC(F)F)c2)Oc2c1ccc1c2CCCC1 587507204 PBZTZYPNKLRBRZ-SFHVURJKSA-N 344.357 4.873 0 1 EJAF O=C1C[C@@]2(CCc3c(F)ccc(F)c32)Oc2c1ccc1c2CCCC1 587507561 NIBPOZVTNUPQRW-OAQYLSRUSA-N 340.369 4.651 0 1 EJAF C(=C\c1nc2cccnc2[nH]1)\c1ccc(OCc2ccccc2)cc1 587784976 WXYYCMHZMZFHQW-RAXLEYEMSA-N 327.387 4.707 0 1 EJAF CCC[C@H](C)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813191 MXSNWGSSKMDDHU-XMZIXOGTSA-N 328.269 4.774 0 1 EJAF CC[C@]1([C@H]2CC2(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587815911 RDSNIDGMHUITBK-ANTHHZPCSA-N 340.280 4.774 0 1 EJAF CCOc1ccc(O)n1-c1ccc(Oc2ccc(F)cc2)c(F)c1 587944223 AEDWKLRIMSSBGW-UHFFFAOYSA-N 331.318 4.652 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@]12CCCc1cc(OC)ccc12 963236910 YEYFSTLWLBUUND-SBUREZEXSA-N 335.491 4.932 0 1 EJAF CC(=O)[C@@H]1[C@H](C)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356562602 XXSFRYVGIQYVIQ-HQURQYGRSA-N 330.512 4.761 0 1 EJAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]23C(=O)CCC[C@H]2CC[C@@H]13 13558969 WHQMWJHCVJTYJW-WCIHBQEOSA-N 330.512 4.739 0 1 EJAF C[C@H](NC(=O)/C=C/c1ccccc1F)c1cccc(-c2ccccn2)c1 28358546 NAPZKYRFTSRSPC-DBTPVHCXSA-N 346.405 4.778 0 1 EJAF CN1C(=O)S/C(=C\c2ccc(OCCC3CCCCC3)cc2)C1=O 45368448 KCXSWYRMCSEHTR-LGMDPLHJSA-N 345.464 4.702 0 1 EJAF O=Cc1ccc(-c2ccc(-c3cc(=O)c4ccccc4o3)cc2)cc1 96937343 QDRCAVRIUWUKOF-UHFFFAOYSA-N 326.351 4.940 0 1 EJAF CC(C)(C)c1cc([C@@H](O)C[C@H]2CCCCN2)c2cc(Cl)ccc2n1 169335267 SKTCLMAPVFZUBR-KDOFPFPSSA-N 346.902 4.751 0 1 EJAF C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C=C(N)CC[C@]4(C)[C@@H]3CC[C@@]21C)N(C)C 255221155 JJPDMBFNPCHJQE-KDSLWPLHSA-N 342.571 4.968 0 1 EJAF Cc1cccc2nc(-c3cccc(NC(=O)c4ccc(F)cc4)c3)[nH]c12 587164620 YBEWFNYSTHIERY-UHFFFAOYSA-N 345.377 4.930 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1cccc(O)c1CC3 587205676 BYTIEJIARWKZML-UHFFFAOYSA-N 349.389 4.917 0 1 EJAF COc1cccc(-c2cc(/C=C(/C)N)nc3c2oc2ccccc23)c1 587362687 JKFZOJCZERMZCW-RAXLEYEMSA-N 330.387 4.976 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(CCCCF)c1)O2 587381268 FLXLQDWOTOJCIE-IBGZPJMESA-N 327.399 4.576 0 1 EJAF CCCc1c(O)ccc2c1O[C@H]([C@H](C)c1ccc(F)cc1)CC2=O 587467207 PBKVSOCTSGGIJQ-BLVKFPJESA-N 328.383 4.621 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cnc(C(C)(C)C)s1)CC2=O 587493312 DSZSWHCMIMIDBI-HNNXBMFYSA-N 345.464 4.805 0 1 EJAF C[C@]1(/C=C/N2CCCCCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587514318 NNSQLZDRLBTLRL-GLBTYYSXSA-N 339.479 4.679 0 1 EJAF COc1cc(C)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1C 587527670 XSJPVTAIQZUBHA-OAQYLSRUSA-N 336.431 4.897 0 1 EJAF Cc1ccc(OCc2nc3cc(C)c(Br)cc3[nH]2)cc1 587565894 WLJBBJTXEBELCA-UHFFFAOYSA-N 331.213 4.521 0 1 EJAF CCC[C@@]1(C(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600039 KILJMLLQFJKAMS-XLIONFOSSA-N 326.392 4.549 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CC3(CCCC3)C2)N1 587818061 PGRUNCHODTZVDQ-NSHDSACASA-N 338.264 4.672 0 1 EJAF COc1cc2c(cc1OC)[C@@H](C1=CC[C@H]3C[C@@H]1C3(C)C)N(C)[C@H](C)C2 962634563 KSPRRHBRMXCTEZ-CUNIBPJMSA-N 341.495 4.614 0 1 EJAF Fc1ccc(OCCOc2c(-c3ccccc3)nc3ccccn23)cc1 1772647231 RISLLLSMZDSDLP-UHFFFAOYSA-N 348.377 4.598 0 1 EJAF Cc1ccc([C@H](N)Cc2c(C)[nH]c3ccc(Br)cc23)cc1 1857537934 UCTXKGJKJHTHPK-QGZVFWFLSA-N 343.268 4.790 0 1 EJAF CC(=O)Oc1cc(C)ccc1[C@@]1(C)CC[C@@H](C)C1=CBr 2356583510 VYLWBTALJKKMTN-SJKOYZFVSA-N 337.257 4.887 0 1 EJAF CC(=O)OC[C@]12CC[C@](C)(O)[C@@H]3C[C@@]31[C@@H]1CC[C@@H](C(C)C)[C@@]1(C)CC2 2356646557 HDXBABDTJZLDOP-FAGWYDQESA-N 348.527 4.569 0 1 EJAF CCOc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OCC 13528687 VXCUTOVXETTYDM-UHFFFAOYSA-N 343.814 4.824 0 1 EJAF C[C@]12C[C@H](CCCF)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 13651932 AZWLSFPATQHTLI-NWSAAYAGSA-N 332.459 4.585 0 1 EJAF Nc1nc2c(s1)CN=C(c1ccccc1F)c1cc(Cl)ccc1-2 25979038 ZYDYNNDNZMEHHE-UHFFFAOYSA-N 343.814 4.536 0 1 EJAF C[C@@H]1CC[C@@H]2C(C)(C)[C@H]3C[C@@]12CC[C@@]3(C)OC(=O)Cc1ccncc1 39093021 DPHKDPSHQYZTCI-BTOULBCGSA-N 341.495 4.798 0 1 EJAF O[C@@H]1c2[nH]c3ccc(Cl)c(Cl)c3c2[C@H](C(F)(F)F)C[C@H]1F 261145053 NSEVSBGCUNFOHU-HDGNHMRHSA-N 342.119 4.896 0 1 EJAF CCCCN(C(C)=O)[C@@H]1CCC(C)=CCC(C)(C)C=CC(=O)[C@@H]1C 299807074 QUPBUBNBAHIKBJ-IEBWSBKVSA-N 333.516 4.921 0 1 EJAF Cc1nc(C2CC2)sc1-c1nc2cccc(Br)c2[nH]1 587012610 QCJURDLJXSDXGB-UHFFFAOYSA-N 334.242 4.635 0 1 EJAF COc1cc(-c2nc3cccc(C(F)(F)F)c3[nH]2)cc(Cl)c1O 587045850 GUZWNOIQGHDJLO-UHFFFAOYSA-N 342.704 4.616 0 1 EJAF Cc1ccc2nc(-c3sc(-c4ccccc4)nc3C(F)F)[nH]c2n1 587128262 JYLGETHDCXFVKS-UHFFFAOYSA-N 342.374 4.994 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CCSc1ccc(F)cc1)O2 587384790 PBRJXRCPCNKIPC-IBGZPJMESA-N 345.439 4.623 0 1 EJAF COc1cc2c3c(c1)O[C@H](CC1=C(C)CCCC1(C)C)[C@@H](C2)C3=O 587443848 BZPHACDVPPKMSY-NVXWUHKLSA-N 326.436 4.728 0 1 EJAF COc1cc2c3c(c1)O[C@](CCC(C)C)(c1ccccc1)[C@@H](C2)C3=O 587445014 YPBZVQIDBIFAGD-PGRDOPGGSA-N 336.431 4.774 0 1 EJAF COc1cc2c3c(c1)O[C@](c1ccccc1C)(C(C)(C)C)[C@@H](C2)C3=O 587445143 ZECATTUECMNPRT-JTSKRJEESA-N 336.431 4.693 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1c(C)[nH]c3ccccc13)CC2=O 587483216 LMDZPUPHIVAJSO-IBGZPJMESA-N 335.403 4.841 0 1 EJAF O=C1C[C@H](CCc2nc3ccccc3o2)Oc2c1ccc1c2CCCC1 587527357 UFOXVTVGYSDRKV-HNNXBMFYSA-N 347.414 4.673 0 1 EJAF CCC(C)(C)c1ccc(OCc2nc3ccnc(Cl)c3[nH]2)cc1 587564249 GZZHPAULEPLJHT-UHFFFAOYSA-N 329.831 4.878 0 1 EJAF CC(C)C(C(C)C)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603695 QWUUROIULUYYHQ-RXVVDRJESA-N 340.419 4.651 0 1 EJAF CCc1ccccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587820526 PRHKGSQERDUUJS-ZMZPIMSZSA-N 348.259 4.774 0 1 EJAF Brc1ccc2oc(/C=C/C=C/c3ccncc3)nc2c1 1857579728 HICTVOOLOANCFB-ZPUQHVIOSA-N 327.181 4.712 0 1 EJAF C/C=C(/C)C(=O)O[C@@H]1C[C@@](C)(C(C)C)[C@@H]2CCC(C)=C[C@@H](O)[C@]21C 1857638502 PDRRHDJGHMSAIB-VKIXKUITSA-N 334.500 4.654 0 1 EJAF COc1ccccc1NCc1ccc(CNc2ccccc2OC)cc1 7115800 WNFNQMUNWPRXKU-UHFFFAOYSA-N 348.446 4.928 0 1 EJAF O=P(O)(O)C(F)(F)c1cccc(/C=C\c2ccc(Cl)cc2)c1 27093610 WXMCVXKCEDDDRN-PLNGDYQASA-N 344.681 4.737 0 1 EJAF O=C(c1ccc(N2CCCC2)cc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1 64548707 WHWWWZRKUCPUHG-RBUKOAKNSA-N 325.839 4.927 0 1 EJAF FC(F)(F)c1cccc(-c2ccc3ncc(-c4ccoc4)n3n2)c1 74385962 RLLOGJMSMXYMHM-UHFFFAOYSA-N 329.281 4.675 0 1 EJAF CC(=O)c1cccc(-c2cc(NC[C@@H](C)c3ccccc3)ncn2)c1 82162132 GYHYDEDCNDGNEH-OAHLLOKOSA-N 331.419 4.562 0 1 EJAF Nc1nc(-c2cccc(-c3cccc(OC(F)(F)F)c3)c2)cs1 95560576 GUQYVMJEFBJWER-UHFFFAOYSA-N 336.338 4.958 0 1 EJAF Clc1cc(Nc2n[nH]c3cccnc23)ccc1Oc1ccccn1 166877548 YKLFCQRBEGYLSF-UHFFFAOYSA-N 337.770 4.542 0 1 EJAF CCN(CC)CCOc1ccc(OC)cc1CCC1CCCCC1 169328580 ZXULBBVJTSTRJE-UHFFFAOYSA-N 333.516 4.929 0 1 EJAF COC(=O)/C(=C/CC/C(C)=C/CCC1=CC(=O)OC1)CCC=C(C)C 238756867 PKZZHBFERJZKSI-HSPCBKRZSA-N 346.467 4.822 0 1 EJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)C(=O)CC3)c1 587364716 BNWXUSDWTRBFTI-UHFFFAOYSA-N 329.355 4.786 0 1 EJAF COc1ccc2sc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2c1 587415296 QUBWVFKKEVLIGM-MRXNPFEDSA-N 339.416 4.507 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc3ccccc3n1)CC2=O 587488000 FZPBUTMCOISQKI-HXUWFJFHSA-N 333.387 4.599 0 1 EJAF Cc1cccc(OCc2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c1C 587564279 QJDDHXSUSDMYHK-UHFFFAOYSA-N 338.304 4.917 0 1 EJAF C[C@@H]1CC(C)(C)[C@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587602473 HZNGEBFZVSDEHU-QKAVXHIFSA-N 338.403 4.549 0 1 EJAF CC(C)Oc1ccc(-c2nc(-c3ccc(F)c(F)c3)cs2)cn1 587922233 LRRZUOJFJMIEPA-UHFFFAOYSA-N 332.375 4.938 0 1 EJAF COc1cc2c(cc1OC)[C@@H](C1=C(C)C=CCC1(C)C)N(C)[C@H](C)C2 962570825 NVQKQKDYQXZIEB-VFNWGFHPSA-N 341.495 4.924 0 1 EJAF Cc1ccc(NC(=O)c2ccccc2-n2cc3ccccc3n2)c(C)c1 1772655322 SUYYKLJXPDPTFV-UHFFFAOYSA-N 341.414 4.895 0 1 EJAF O=C(Cc1ccc(Oc2ccccc2)cc1)NCCc1ccc(F)cc1 1857586321 CEHULZSTUQMLQM-UHFFFAOYSA-N 349.405 4.519 0 1 EJAF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2[C@H](O)C2=CCC[C@H](C)[C@]21C 2356616086 RUTBRDYVITUIHO-QRXJHHFZSA-N 330.424 4.548 0 1 EJAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O 2356729391 DPNOTBLPQOITGU-FGTMMUONSA-N 338.488 4.504 0 1 EJAF CN(CCc1ccc2ccccc2c1)[C@@H]1CCCC[C@H]1N1CCCC1 26837981 LYOGXCPLWITLMQ-DHIUTWEWSA-N 336.523 4.721 0 1 EJAF Cc1ccc(-c2cc(NCCCn3ccnc3)c3ccccc3n2)cc1 28247640 XSVBCBRLEYGKLQ-UHFFFAOYSA-N 342.446 4.909 0 1 EJAF C[C@@H](NC(=O)Nc1cccc2[nH]ncc12)c1cccc2ccccc12 28706204 JDRPMNKQHHRRIZ-CYBMUJFWSA-N 330.391 4.599 0 1 EJAF C[C@H]1CC(c2c[nH]c(-c3ccc(F)cc3)c2-c2ccncc2)=CCN1C 34008028 KATGXKGSQXAWIA-HNNXBMFYSA-N 347.437 4.990 0 1 EJAF c1ccc(-c2ccccc2O[C@H](c2ccccn2)C2CCNCC2)cc1 43023128 GNYXJFDSZWNBKT-QHCPKHFHSA-N 344.458 4.868 0 1 EJAF CC1(C)CCc2c(ccc3oc(-c4ccncc4)c(CCCO)c23)O1 43070987 HMMRSEKEXYDPKB-UHFFFAOYSA-N 337.419 4.523 0 1 EJAF C/C=C/C=C/C(=O)Nc1ccc(Oc2ccc(Cl)cc2O)cc1 64553282 HWGQVNFPRPGVED-MQQKCMAXSA-N 329.783 4.909 0 1 EJAF CCSCc1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224704867 WPHIKJCYALTSBN-UHFFFAOYSA-N 339.439 4.785 0 1 EJAF Oc1ccc(Cc2nc(-c3ccc(Oc4ccccc4)cc3)no2)cc1 299869696 VEGANNPONSRGJX-UHFFFAOYSA-N 344.370 4.825 0 1 EJAF O=C(O)/C=C/c1ccccc1-c1nc2cc(Cl)cc(Cl)c2[nH]1 586880944 DNNPXTMIYKFMFY-AATRIKPKSA-N 333.174 4.635 0 1 EJAF COc1c(Br)cccc1-c1cc2c3c(cccc3n1)CC2 587208113 LKKCKGJXQGMHLA-UHFFFAOYSA-N 340.220 4.772 0 1 EJAF CCc1ccc(-c2[nH]c3c(C(=O)O)cccc3c2C(=O)C(F)F)cc1 587637196 DFZXZUZWHCIDAG-UHFFFAOYSA-N 343.329 4.543 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C)C2CCCC2)N1 587817155 AJDVFXCFJJBPCZ-CZIZLABSSA-N 340.280 4.990 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2c(Cl)cnc(Cl)c2[nH]1 587928873 CVGGEPHXTJMKIH-DYZYQPBXSA-N 348.233 4.719 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2cnc3ccccc3c2[nH]1 587929376 HYUXZNNGNOFQAI-QVKFZJNVSA-N 329.403 4.565 0 1 EJAF CCOc1ccc(O)n1CC[C@H](c1ccc(F)cc1)c1ccco1 587944502 DEVDXRHKICSFKW-MRXNPFEDSA-N 329.371 4.547 0 1 EJAF CCCC=C[C@]1(CC)C[C@H](CC)[C@](CC(=O)OCC)(OCC)O1 2356312577 GTLZZIUOYQKYQK-QXAKKESOSA-N 326.477 4.624 0 1 EJAF CC(C)=CCCC(C)=CC[C@@]12CCN(C)[C@H]1Nc1cccc(O)c12 2356339848 YXIHGJWSWBHRIE-RTWAWAEBSA-N 326.484 4.800 0 1 EJAF O[C@H](c1cc(F)cc(Cl)c1)c1nc(-c2ccccc2Cl)c[nH]1 61907586 BFSXJYAQQSNRIE-OAHLLOKOSA-N 337.181 4.604 0 3 EJAF Clc1ccc(OCCNCc2cccs2)c2c(Cl)c[nH]c12 1903135 KAHGPKAAVFDLKE-UHFFFAOYSA-N 341.263 4.705 0 1 EJAF Cc1c(Cn2ccnc2)c2ccccc2n1Cc1ccc(Cl)cc1 3648587 AVMRIOMMIRTNLM-UHFFFAOYSA-N 335.838 4.896 0 1 EJAF CCc1cccc(N(C)C(=N)Nc2cc(CC)cc(CC)c2F)c1 27425010 TXTVMXDOJMUVRS-UHFFFAOYSA-N 327.447 4.996 0 1 EJAF O=C(O)Cc1nc(-c2ccc(Cl)c(Cl)c2)oc1-c1ccoc1 28221033 BGHAUXXXKAKBCZ-UHFFFAOYSA-N 338.146 4.536 0 1 EJAF C[C@H]1CCCN(C(=O)c2ccc(Nc3ccc(Cl)cc3)cc2)C1 45356206 NNRGYSYUKDMSDT-AWEZNQCLSA-N 328.843 4.956 0 1 EJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2c1ncc[nH]1 253870049 KSFRRPAHIDJCHM-VFKRBHBSSA-N 340.511 4.817 0 1 EJAF Cc1cccc(-c2cc3c(cc2O)[C@H](c2ccccc2)CN(C)CC3)c1 299828784 IRKUMRQQBHRFLD-QHCPKHFHSA-N 343.470 4.987 0 1 EJAF Cc1ccc(-c2ccc(-c3nc4cc([C@H](N)N=O)ccc4[nH]3)cc2)o1 586903261 NJYWKDNRIZYGNJ-GOSISDBHSA-N 332.363 4.522 0 1 EJAF Clc1cc(Br)c2[nH]c(-c3cnc(Cl)s3)nc2c1 587020890 CHEMTLXAENUPKU-UHFFFAOYSA-N 349.040 4.756 0 1 EJAF Fc1cnc(Cl)c2nc(-c3ccc(-c4nccs4)s3)[nH]c12 587024209 YPCGSFQNPFLAQG-UHFFFAOYSA-N 336.804 4.602 0 1 EJAF Cc1c(Br)cc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c2c1C 587092261 BRXVAQOVYFSDAO-YUMQZZPRSA-N 333.151 4.608 0 1 EJAF Cc1c(F)ccc2nc(-c3cc4cnccc4nc3C(F)(F)F)[nH]c12 587115952 GTXFVXJALCWWGD-UHFFFAOYSA-N 346.287 4.639 0 1 EJAF Fc1ccc2[nH]cc(Cc3nc4cccc(OC(F)(F)F)c4[nH]3)c2c1 587175061 PHAAMNLNURPAPO-UHFFFAOYSA-N 349.287 4.673 0 1 EJAF CCc1ccc2oc([C@@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2c1 587415052 YFAWCUMOYYAJHC-OAQYLSRUSA-N 335.403 4.766 0 1 EJAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1-c1ccccc1F 587622830 UYYXEBSICINTFA-UHFFFAOYSA-N 344.187 4.921 0 1 EJAF CCOC(=O)CCc1c(-c2ccccn2)[nH]c2cc(Cl)c(F)cc12 587631676 GZOSXKXLFWIATI-UHFFFAOYSA-N 346.789 4.518 0 1 EJAF CCc1ccccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587820521 PRHKGSQERDUUJS-ADLMAVQZSA-N 348.259 4.774 0 1 EJAF COc1ccc2cc([C@@H](C)c3nc4ccc(Cl)nc4[nH]3)ccc2c1 587936123 ZGJFZPOZUMFAGI-LLVKDONJSA-N 337.810 4.925 0 1 EJAF CC(C)=CCC/C(C)=C/c1nc2ccc(OCCN(C)C)cc2[nH]1 587969226 WYQZQNVCEYFZIJ-DTQAZKPQSA-N 327.472 4.653 0 1 EJAF FC(F)(F)[C@]1(c2cc[nH]c2)NCCc2cccc(-c3ccccc3)c21 962667809 NAIUGDVVCYXNCG-LJQANCHMSA-N 342.364 4.633 0 1 EJAF COc1ccc([C@@H](O)c2nc(-c3cc(F)cc(Cl)c3)cs2)cc1 61926937 UJIGEGTYUZNBTF-MRXNPFEDSA-N 349.814 4.693 0 3 EJAF CN1[C@H]2CC[C@@H]1CC(O[C@@H](c1ccccc1)c1ccccc1F)C2 13761303 FLMFVONYZLSMMT-APZTZJSISA-N 325.427 4.557 0 1 EJAF C1CCN(CCN2CCCC[C@H]2C23CC4CC(CC(C4)C2)C3)CC1 22039955 XIFDFNPXYSKKEK-DLBGWFIVSA-N 330.560 4.543 0 1 EJAF CC(C)=CCN1[C@@H](C)c2cc(Cl)cc3nc(S)n(c23)C[C@H]1C 26262279 SIUWCFHEUWWLTD-NEPJUHHUSA-N 335.904 4.710 0 1 EJAF Cc1ccc2[nH]c3c(c2c1)CCN[C@H]3Cc1cccc(C(F)(F)F)c1 26671163 FJUNIBZNKJSJJJ-SFHVURJKSA-N 344.380 4.925 0 1 EJAF CC(C)c1cc2c(-n3ccc(-c4cccs4)n3)ncnc2s1 40393574 BEWGYPGRVNUSNM-UHFFFAOYSA-N 326.450 4.729 0 1 EJAF CC(C)CNC(=O)/C=C/C=C/C[C@@H]1CCc2ccc(Cl)cc2C1 40913415 TWZVEXSALOWIHE-UQBZAISHSA-N 331.887 4.720 0 1 EJAF CC(C)(C(=O)c1ccc(-c2cccc(O)c2)s1)c1cccc(O)c1 169351586 RKQUGWKRIXMEEW-UHFFFAOYSA-N 338.428 4.987 0 1 EJAF Nc1ccc(-c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)no2)cc1 299869240 UIPBUFVDIWCBST-UHFFFAOYSA-N 347.349 4.917 0 1 EJAF FC(F)(F)CCc1ocnc1-c1nc2cc3ccccc3cc2[nH]1 587092105 MLBZJQNRSGITOE-UHFFFAOYSA-N 331.297 4.866 0 1 EJAF Cc1ccc2c3c(cc(-c4ccnc(O)c4)nc13)-c1ccccc1C2=O 587097328 NIFALANNAMNUCU-UHFFFAOYSA-N 338.366 4.522 0 1 EJAF Cc1cc(C)c2[nH]c(C(C)(C)C(C)(C)NC(=O)OC(C)(C)C)nc2c1 587201432 MNLYENUYZPTHEB-UHFFFAOYSA-N 345.487 4.761 0 1 EJAF Cc1c(-c2cc3c4c(cccc4n2)CC3)nnn1-c1ccc(Cl)cc1 587209832 ZIZWKHIRMICKQV-UHFFFAOYSA-N 346.821 4.543 0 1 EJAF Cc1ccc(-c2cnc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)o2)c(C)c1 587394727 ZMZSVDDMRBXJCT-SFHVURJKSA-N 348.402 4.556 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1sc3ccccc3c1C)O2 587413006 LEFPRARRXPQUEQ-FQEVSTJZSA-N 337.444 4.981 0 1 EJAF COc1cccc([C@@]2(C3CC3)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587523383 IOSVEIWIGXYSRC-QHCPKHFHSA-N 348.442 4.845 0 1 EJAF CCC(C)(C)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598840 CAAKYMGLBDFOED-UZLBHIALSA-N 326.392 4.549 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2CCC[C@@H](C)C2)N1 587818701 FHIZXOGNIXRUPF-XSLLRJJBSA-N 340.280 4.990 0 1 EJAF CN(CCCc1ccccc1)Cc1ccc([C@@H]2CCCN(C)C2)cc1 653799318 JXPKMORWORDPML-HSZRJFAPSA-N 336.523 4.560 0 1 EJAF COc1ccc2c(c1)[C@]1(CCCC[C@H]1C(=O)C(C)C)N(C(C)C)CC2 962091612 OONHHFGYPSHUFD-SIKLNZKXSA-N 343.511 4.572 0 1 EJAF CCCCOc1cc([C@H]2NCCc3cc(Cl)ccc32)ccc1OC 963391629 VUGYDULCDDKHKP-HXUWFJFHSA-N 345.870 4.763 0 1 EJAF CCN(CC)c1ccc(NC(=O)c2c(C)noc2-c2ccccc2)cc1 1857619097 YEGWYDCWDGHERU-UHFFFAOYSA-N 349.434 4.749 0 1 EJAF COc1ccc2nc(Cc3ccc(Oc4ccccc4)cc3)[nH]c2c1 13560441 QXVTTYRBOJXPRC-UHFFFAOYSA-N 330.387 4.955 0 1 EJAF in-vivo CC(C)c1noc([C@H]2[C@@H](c3ccc(Cl)cc3)C[C@@H]3CC[C@H]2N3C)n1 13833074 ZHQNCBQDCXZZPA-HZMVEIRTSA-N 345.874 4.580 0 1 EJAF CC(=O)OC[C@@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3[C@H](O)C[C@@H]12 14410628 KAXMIYHTLHCMHE-CIAFKFPVSA-N 344.495 4.874 0 1 EJAF CCCCSC[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 28111300 GGCPETSUFBTBRA-KYKMUFIXSA-N 326.502 4.515 0 1 EJAF CCC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(C3CCCCC3)cc1)N2 36270930 GNESLQYXMBLEBJ-JBPLPALLSA-N 325.496 4.938 0 1 EJAF COc1cccc2c(-c3ccc(O)c4c3CC(C)(C)N=C4)ccc(O)c12 64390647 NINNQOHCEJWOPX-UHFFFAOYSA-N 347.414 4.680 0 1 EJAF CC(=O)OC[C@]1(O)CC[C@@]23C[C@H]1C[C@@H]2CC[C@@H]1C(C)(C)CCC[C@@]13C 103133495 DDKAEQWOGQNVRK-CJBPLUAASA-N 348.527 4.713 0 1 EJAF CC1=C2CC/C(C(=O)O)=C/CC[C@]3(C)O[C@H]3CC/C(C)=C\[C@]2(C)OC1 169341911 HUOMKQZAMCFINY-LSEIACOSSA-N 346.467 4.561 0 1 EJAF CC[C@H](O)[C@H](C)CCC/C=C\C[C@@H](O)/C(C)=C/c1csc(C)n1 238757540 YOYVHKGMPQHDRT-AGEFZFRBSA-N 337.529 4.739 0 1 EJAF COc1ccccc1-c1coc2c3c(ccc2c1=O)OC(C)(C)C=C3 299839429 RQCVVYHPSTWVPJ-UHFFFAOYSA-N 334.371 4.653 0 1 EJAF Fc1cccc(O[C@H](CC2CNC2)c2ccc(Cl)c(Cl)c2)c1 299840728 ZEMHRXZHHOGKCW-QGZVFWFLSA-N 340.225 4.862 0 1 EJAF CCCc1ccc(OC)c(-c2cc(CCC)c(O)c(NC(C)=O)c2)c1 473089555 RWCVGNCJJUTUBU-UHFFFAOYSA-N 341.451 4.931 0 1 EJAF Brc1cnc2nc(-c3ccc(C4CCC4)cc3)[nH]c2c1 586881323 SXTUKGCPCNDPAL-UHFFFAOYSA-N 328.213 4.655 0 1 EJAF Cc1cc(Cl)cc2nc(-c3cc(Br)cc(C=O)c3)[nH]c12 586982563 MAFXDWFJINUFKR-UHFFFAOYSA-N 349.615 4.767 0 1 EJAF Fc1cc(Cl)cc2nc(Cc3csc(-c4ccco4)n3)[nH]c12 587017545 NCHGLXZBKFHRNT-UHFFFAOYSA-N 333.775 4.663 0 1 EJAF Cc1cc(Cl)ccc1-n1cccc1-c1nc2cc3[nH]ncc3cc2[nH]1 587065929 FOPSJAAAUMTVIR-UHFFFAOYSA-N 347.809 4.859 0 1 EJAF COC(=O)c1c(-c2ccc(Br)cc2)[nH]c2cc(F)ccc12 587632805 QXAXELXCXNZBQZ-UHFFFAOYSA-N 348.171 4.523 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2C[C@H]3CC[C@H]2C3)N1 587823305 OYJVAWGLUIHORF-VXDFRWNLSA-N 338.264 4.600 0 1 EJAF COc1ccc2c(c1)C[C@H](c1nc3ccc4nc(C)ccc4c3[nH]1)CC2 587946087 JRIZJZGLLKJUON-OAHLLOKOSA-N 343.430 4.701 0 1 EJAF C[C@]12CC[C@@H]3c4cc(-c5cccnc5)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 1857635275 WPJYZDHRJYJNEV-WLKUZBEYSA-N 349.474 4.671 0 1 EJAF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(=CC(=O)O)C(=O)O 2356294077 JJZXZBHVKDHJKT-YDGZCJQPSA-N 334.456 4.661 0 1 EJAF CCC(C=C(C)C=Cc1ccccc1)=C[C@H](C)[C@@H](O)[C@H](C)C(=O)OC 2356679138 HVIKUWZBKZSSAW-BBTUJRGHSA-N 342.479 4.789 0 1 EJAF COc1ccccc1Cc1c(-c2ccco2)nc2ccc(Cl)cn12 72139539 OBICBGIUQAPVFR-UHFFFAOYSA-N 338.794 4.847 0 3 EJAF CC(C)NC(=O)c1c(C(C)(C)C)noc1-c1ccc(C(C)C)cc1 775952 CYXDXHHUXXDXGC-UHFFFAOYSA-N 328.456 4.901 0 1 EJAF Cc1ccccc1NC(=O)O[C@@H](CCN(C)C)c1ccc(Cl)cc1 13684756 QGAVDJOAEACFHM-SFHVURJKSA-N 346.858 4.890 0 1 EJAF CN1[C@H]2CC[C@@H]1CC(O[C@@H](c1ccccc1)c1cccc(F)c1)C2 13761305 MENSMDAKMYEQCK-JKWVGCSGSA-N 325.427 4.557 0 1 EJAF CCCN(CCC)CCc1cccc(OC)c1OCc1ccccc1 13795717 MXBGLJHSBKQHOA-UHFFFAOYSA-N 341.495 4.939 0 1 EJAF FC(F)(F)c1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1 13834942 NBHPNSCLYKSKNV-UHFFFAOYSA-N 346.356 4.634 0 1 EJAF COc1c(O)c(C(C)C)cc2c1C[C@@]1(O)CCCC(C)(C)[C@@H]1CC2 14515210 CITPLPFXKJWKOQ-UWJYYQICSA-N 332.484 4.570 0 1 EJAF biogenic COc1cc2c(cc1CC=C(C)C)[C@H]1COc3cc(O)ccc3[C@@H]1O2 15115218 PTLWUVYNMMFIEH-UTKZUKDTSA-N 338.403 4.519 0 1 EJAF biogenic CCC[C@@H](c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1 22941614 HJBNEXUPHCOXDH-SLFFLAALSA-N 328.887 4.956 0 1 EJAF CC1(C)C[C@@H](NC(=O)Nc2ccccc2)c2cc(Cl)ccc2O1 36472952 JEGXVJSJPRRLJM-OAHLLOKOSA-N 330.815 4.764 0 1 EJAF COc1cc(OCC=C(C)C)c2c(c1)O[C@@H](c1ccccc1)CC2=O 49069563 VWRPVOFBFMQHNO-GOSISDBHSA-N 338.403 4.747 0 1 EJAF Fc1ccc([C@]2(CC3CCOCC3)c3ccccc3-c3nccn32)cc1 72109255 RXXVIEXCMOKUEL-JOCHJYFZSA-N 348.421 4.611 0 1 EJAF Clc1cccnc1-c1nc2cccc(OCc3ccccc3)c2[nH]1 587065151 KOFOWQDIRHVJHP-UHFFFAOYSA-N 335.794 4.857 0 1 EJAF Fc1cc(Br)ccc1-c1nc2cc(Cl)cc(F)c2[nH]1 587143117 XBLZJCPMKNQROG-UHFFFAOYSA-N 343.558 4.924 0 1 EJAF CC(C)C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352446 JHGAQERSZPQVFN-ICSRJNTNSA-N 328.383 4.695 0 1 EJAF CCc1cc(CC)c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(CC)c1 587404014 CBOOZHQASCPXGN-HXUWFJFHSA-N 337.463 4.971 0 1 EJAF COc1cc2c3c(c1)O[C@@](CCC(C)C)(c1ccccc1)[C@@H](C2)C3=O 587445013 YPBZVQIDBIFAGD-AVRDEDQJSA-N 336.431 4.774 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@@H](C(F)(F)F)C1)CC2=O 587464558 SOQZRUOFUNSZDQ-PIGZYNQJSA-N 342.357 4.801 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1c(C)c3ccccc3n1C)CC2=O 587469369 CZSKRTIIJDIBHJ-HXUWFJFHSA-N 349.430 4.851 0 1 EJAF COc1ccc2cc([C@@H](C)c3nc4ccnc(Cl)c4[nH]3)ccc2c1 587935149 QCFSPPGNFXANGK-LLVKDONJSA-N 337.810 4.925 0 1 EJAF CC(C)Oc1cccc(-c2cn3c(-c4cccs4)cnc3cn2)c1 653757413 SUFFXSGCMBAWFP-UHFFFAOYSA-N 335.432 4.912 0 1 EJAF COc1cc(C2=CCCCc3c2ccc2[nH]ccc32)cc(OC)c1OC 1772587290 INDRVQQNZHXYON-UHFFFAOYSA-N 349.430 4.962 0 1 EJAF CO[C@]12CC[C@]3(C)[C@H](CC[C@@H]3[C@@H](C)C=CCC(C)C)C1=CC(=O)O2 2356488690 WZZDRLYBOFXMBP-PIOPFGHZSA-N 332.484 4.877 0 1 EJAF O[C@H](c1cc(Cl)cc(Cl)c1)c1nc(-c2cccc(F)c2)c[nH]1 61905117 HPMPJYJYZOKKOJ-OAHLLOKOSA-N 337.181 4.604 0 3 EJAF O=C(Oc1ccc(Cl)cc1Cl)C(C(F)(F)F)C(F)(F)F 3188867 QZUXXPYEQRXRAO-UHFFFAOYSA-N 341.034 4.640 0 1 EJAF biogenic COc1c(C(C)C)cc(O)c2c1CC[C@H]1C(C)(C)C(=O)CC[C@]21C 13480912 SPNKZMRXBVCONG-KKSFZXQISA-N 330.468 4.733 0 1 EJAF biogenic,in-vitro O=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccccc1F 13834235 SAJIEHIWVVUUEA-UHFFFAOYSA-N 343.829 4.841 0 1 EJAF O[C@@](c1ccccc1)(c1cccnc1)c1ccc(Cl)cc1Cl 27435431 UOHIWLCCIVHCSG-SFHVURJKSA-N 330.214 4.673 0 1 EJAF Oc1cccc([C@]23CCCC[C@H]2CN(CCc2ccccc2)CC3)c1 27636480 RZQYAGNFCZDLPG-JTHBVZDNSA-N 335.491 4.769 0 1 EJAF CC(C)Cc1cn(-c2nc(C(=O)O)cs2)c2cc(Cl)ccc12 29044867 FECWOVCONGPURJ-UHFFFAOYSA-N 334.828 4.637 0 1 EJAF NC(=O)c1ccc2cc(-c3ccc(Oc4ccc(F)cc4)cc3)[nH]c2c1 45391707 TVJBOERXNGXSHE-UHFFFAOYSA-N 346.361 4.865 0 1 EJAF CCCCC[C@H](O)CCC[C@H](CCCCCCC(=O)O)[C@@H](C)O 59903486 OXFVCLCKIBGWLC-SQNIBIBYSA-N 330.509 4.520 0 1 EJAF COc1cc(-c2nc(C)nc3[nH]cc(Cl)c23)c(Cl)cc1Cl 71333668 SQWNDVOWQWKPHF-UHFFFAOYSA-N 342.613 4.902 0 1 EJAF CC(=O)Nc1cccc(-c2cc3c(c4c2ccn4C)[C@@H]2CC[C@H]3O2)c1 72135842 UGCCBEDRRCUSIH-MOPGFXCFSA-N 332.403 4.710 0 1 EJAF COc1cccc(-c2ccc3ncnc(Nc4cccc(O)c4)c3c2)c1 143186810 HZZXLHGMSBSXLD-UHFFFAOYSA-N 343.386 4.755 0 1 EJAF COc1ccc(NC(=N)c2cccs2)cc1COC1CCCC1 169352386 JTMGSDNWDDZSAN-UHFFFAOYSA-N 330.453 4.653 0 1 EJAF O=C(O)C[C@H](O)CCCCCCCCCCCCCCCCO 219961507 SMBMFDANVRZQJV-GOSISDBHSA-N 330.509 4.666 0 1 EJAF in-vitro CC(=O)c1ccc(-c2cccc(-c3nc4cccc(O)c4[nH]3)c2)cc1 586879123 DVVSAYNGJTUDIN-UHFFFAOYSA-N 328.371 4.805 0 1 EJAF O=C1c2ccccc2-c2cc([C@@H]3C[C@H]4C=C[C@@H]3C4)nc3ccc(O)c1c23 586992760 ZGPIEPWGEAGJGB-WOSRLPQWSA-N 339.394 4.831 0 1 EJAF Cc1c(-c2nccs2)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586994491 UYTFTJGDDPPAKH-UHFFFAOYSA-N 344.395 4.584 0 1 EJAF COc1cnc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1Cl 587064740 PBBIEJKFQLWPRH-UHFFFAOYSA-N 328.586 4.594 0 1 EJAF Clc1ccc2c(c1)C[C@@H](c1nc3cccc(Br)c3[nH]1)O2 587080413 MSDYPLXQCHEEOP-ZDUSSCGKSA-N 349.615 4.655 0 1 EJAF CC(C)Oc1ccc2nc(-c3ccc(Br)cc3F)[nH]c2c1 587143110 WWTRKMGDOOZSKZ-UHFFFAOYSA-N 349.203 4.919 0 1 EJAF C[C@H](c1ccc(N(C)C)cc1)c1nc2cccc(C(F)(F)F)c2[nH]1 587196367 TYUYGYDHIJIRPH-LLVKDONJSA-N 333.357 4.800 0 1 EJAF O=C1c2ccccc2-c2cc(C3(O)CCCCC3)nc3cccc1c23 587205669 BQZMQLSNUYOGHA-UHFFFAOYSA-N 329.399 4.598 0 1 EJAF CC(C)[C@@H]1CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587352125 IIAUYQMGDBYHKC-CUWPLCDZSA-N 340.394 4.695 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1cccc(C)c1OC)CC2=O 587477829 JOIPCEPANCIJPU-NRFANRHFSA-N 340.419 4.542 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc3c(s1)CCC3)CC2=O 587494217 JIOPVLZIEDZEQJ-HXUWFJFHSA-N 342.460 4.776 0 1 EJAF O=C1C[C@@]2(CCC[C@@H]2c2cccnc2)Oc2c1ccc1c2CCCC1 587515792 RKBMQMKZGMFEJC-DENIHFKCSA-N 333.431 4.632 0 1 EJAF C[C@H](OC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3)c1ccccc1 587523920 MGKCQMUZITUAJG-MAUKXSAKSA-N 336.431 4.677 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@H](C3CC3)C2)N1 587818324 QMQPDPQGJMRXJI-ANTHHZPCSA-N 338.264 4.528 0 1 EJAF C[C@H](Oc1ccc2ccccc2c1)c1nc2cc3c(cc2[nH]1)OCO3 587950576 CYHMKOJNMWAQIB-LBPRGKRZSA-N 332.359 4.585 0 1 EJAF CO[C@@H]1O[C@@H]2OC[C@H](CCC=C(C)C)[C@H]3CCC(C)=CCC=C1[C@H]23 2356460129 KAYSVGOCNJQKMY-VRRQFBSDSA-N 332.484 4.997 0 1 EJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O 2356478152 UVDGMDXWVQHKDO-GIYDNNGJSA-N 334.456 4.661 0 1 EJAF C[C@H]1CCCC[C@@H](C)C[C@@H](C(C)(C)C)OC(=O)CC=CN(C)C1=O 2356670007 WJVLPAKNVBCNQF-IKGGRYGDSA-N 337.504 4.543 0 1 EJAF COc1ccccc1N1CCc2c(Cl)nc3c(OC)cccc3c21 1482610 AFFRBNWXAIRXDS-UHFFFAOYSA-N 340.810 4.600 0 1 EJAF Clc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1 27191101 TWYFELLCKHAKCY-UHFFFAOYSA-N 346.821 4.760 0 1 EJAF CCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3 40916834 PSFOXKHONDMYHK-LJQANCHMSA-N 349.474 4.924 0 1 EJAF in-vivo CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(N)n3)cc2)n1 49070871 CDWIMKPECRQBRI-UHFFFAOYSA-N 348.494 4.818 0 1 EJAF Clc1cccc(CO[C@H]2CCc3ccccc3[C@@H]2n2ccnc2)c1 66066539 OLYMSUDGADEOIX-PMACEKPBSA-N 338.838 4.658 0 1 EJAF COc1ccc(-c2ccc(Cn3ccc(=S)c(O)c3C)cc2)cc1 95563159 UCDNZIDTIQVGNQ-UHFFFAOYSA-N 337.444 4.956 0 1 EJAF Cc1ccn2c(C(=O)OCc3ccccc3)c(-c3ccccc3)nc2c1 95563893 SJDRPTMJSULTAL-UHFFFAOYSA-N 342.398 4.667 0 1 EJAF Cc1ccc(C2=NN(c3nc(O)cs3)[C@H](c3ccccc3)C2)cc1 169726312 MGRJBEXEUBNOTC-KRWDZBQOSA-N 335.432 4.513 0 1 EJAF O=C1c2ccccc2-c2cc(-c3cccc(O)c3)nc3ccc(O)c1c23 586991346 NBNMXZYGEZZTFF-UHFFFAOYSA-N 339.350 4.524 0 1 EJAF Clc1cc2nc(CSCc3ccsc3)[nH]c2c(Cl)n1 587027920 UKTWMHZLHJZXRJ-UHFFFAOYSA-N 330.265 4.760 0 1 EJAF Clc1nc(-c2nc3ccc4ncccc4c3[nH]2)cc2ccccc12 587085863 LJDOAAHQTOHHGO-UHFFFAOYSA-N 330.778 4.980 0 1 EJAF CCOc1cc(/C=C/c2nc3ccccc3[nH]2)ccc1OC(F)F 587131175 VPTNRBSHLZFSHO-CSKARUKUSA-N 330.334 4.733 0 1 EJAF Cc1ccc2nc(C[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]c2c1C 587202527 AVGXLRKPXSIQNN-HNNXBMFYSA-N 345.487 4.662 0 1 EJAF CC1=CC[C@]2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587353836 PEIVZVHGUVLJTE-TZIWHRDSSA-N 338.378 4.759 0 1 EJAF CCCc1csc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)n1 587536166 SPYBFCAGZRYEJZ-QGZVFWFLSA-N 327.449 4.681 0 1 EJAF Cc1sc2c(c1C)CCN[C@@H]2c1cccn1Cc1ccccc1F 963012946 RSHCJCNWBSQZIC-LJQANCHMSA-N 340.467 4.589 0 1 EJAF CC1(C)CCC(=O)[C@@H]([C@@H]2NCCc3c(Cl)cc(Cl)cc32)C1 963119500 GXGCQBLKRDTRFO-XJKSGUPXSA-N 326.267 4.576 0 1 EJAF CN1CCC(COc2ccc(-c3cc(-c4ccccc4)on3)cc2)CC1 28371177 HMHNMSXFRDUUOB-UHFFFAOYSA-N 348.446 4.729 0 1 EJAF CN(C)CCCCCCCCc1ccc(CC2CCNCC2)s1 28652594 NJNDJMXRNPXFQF-UHFFFAOYSA-N 336.589 4.735 0 1 EJAF O=C(c1ccc(O)cc1)c1c(-c2ccc(O)cc2)oc2ccccc12 29414961 ISFTYVILLCOYSZ-UHFFFAOYSA-N 330.339 4.742 0 1 EJAF O=C(Nc1ccccc1)Nc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 87722570 YYAYTVPPVNNNJI-VOTSOKGWSA-N 346.386 4.912 0 1 EJAF COc1cc(/C=C/c2cc(O)cc(OC)c2CC=C(C)C)ccc1O 96910244 GXPDXFORUFTUSZ-SOFGYWHQSA-N 340.419 4.794 0 1 EJAF C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)C(c3cc[nH]n3)=CC[C@H]12 253690855 NRHKVTYEWPUDKS-SMKPUJKUSA-N 338.495 4.727 0 1 EJAF CCc1ccc(-c2nc(-c3nc4cncc(Cl)c4[nH]3)cs2)cc1 587015877 WIAHMXQPNSLNCR-UHFFFAOYSA-N 340.839 4.964 0 1 EJAF CC(C)(C)c1cccc2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c12 587177222 CYVPHZWKMLUITM-UHFFFAOYSA-N 338.430 4.662 0 1 EJAF CC/C=C/C[C@@H]1c2nc3cccc4c3c(c2C[C@@H]1CC(=O)OC)CC4 587212489 AIHTWTFCJVSQJJ-SGFLJFKBSA-N 335.447 4.509 0 1 EJAF CCc1ccc(-c2nc3cccc4c3c(c2CCC(=O)O)CC4)cc1 587214851 DUJNHQACVXZZNW-UHFFFAOYSA-N 331.415 4.580 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c[nH]c3cc(C(C)C)ccc13)O2 587396895 QYMWZWHOCTWMDT-FQEVSTJZSA-N 334.419 4.888 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cc3ccccc3o1)(C(C)C)O2 587414474 VLEXUFZJCWYMNI-NRFANRHFSA-N 335.403 4.840 0 1 EJAF CCCc1c(O)ccc2c1O[C@H]([C@](C)(Cl)c1ccccc1)CC2=O 587458550 LDAFXCZSHWXZSO-AZUAARDMSA-N 344.838 4.833 0 1 EJAF Clc1ccc2nc([C@@H](Cc3ccccc3)c3ccccc3)[nH]c2n1 587955682 KRHVGRGYUYZFFF-INIZCTEOSA-N 333.822 4.986 0 1 EJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]12C 2356478153 UVDGMDXWVQHKDO-GJJHYRHESA-N 334.456 4.661 0 1 EJAF COC(=O)[C@]1(C)CCC[C@@]2(C)Oc3ccc(C(C)C)cc3CC[C@H]21 2356501040 LWJLYRSDULCASM-CEWLAPEOSA-N 330.468 4.873 0 1 EJAF CCCCc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1 9658096 BUEOBUZDSDOSON-UHFFFAOYSA-N 337.448 4.800 0 1 EJAF c1ccc(Oc2ccc(OCC3CCN(CC4CC4)CC3)cc2)cc1 13730054 VDAGLALCXOCSPL-UHFFFAOYSA-N 337.463 4.980 0 1 EJAF CN(C)CCCCNc1cc(-c2ccccc2F)nc2ccccc12 28642521 PWHBOUQCLYPNIR-UHFFFAOYSA-N 337.442 4.795 0 1 EJAF O=C1c2cc(Cl)c(Cl)cc2C(=O)N1CCCCc1ccccc1 28898300 PABCNKGILXILSP-UHFFFAOYSA-N 348.229 4.612 0 1 EJAF CSC1=C2CC[C@@H]3[C@H](CC[C@@]4(C)C(=O)CC[C@H]34)[C@@]2(C)CCC1=O 40718817 BZYIICZUVPPSEB-GDVCNKKZSA-N 332.509 4.778 0 1 EJAF O=C1c2cc(O)ccc2-c2c(-c3ccc(O)cc3)nc3ccccc3c21 45354020 DSHQDIQITCXNTO-UHFFFAOYSA-N 339.350 4.524 0 1 EJAF COc1ccccc1-c1ccc(OCCCN2CCCCC2)cc1 72179461 QCBWHGJPALSFJR-UHFFFAOYSA-N 325.452 4.617 0 1 EJAF O=C(Nc1ccccc1)N1CCC(Cc2ccc3ccccc3n2)CC1 103287205 XPXQDYITLQPCQP-UHFFFAOYSA-N 345.446 4.721 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@]5(CCC(=O)O5)CC[C@]34C)[C@@H]1CCC2=O 118920102 MPAVXAYGGRRTRK-XHEHAXCHSA-N 344.495 4.674 0 1 EJAF CC[C@H]1CC[C@@H]1N1C(=O)CS[C@@H]1c1c(Cl)cccc1Cl 169290329 RUZVVZMPHISXOX-ONENECBXSA-N 330.280 4.756 0 1 EJAF C[C@H](Sc1ccc(C(=O)O)nc1)c1cccc(C(F)(F)F)c1 169337699 PMCNZBKLUVFEGZ-VIFPVBQESA-N 327.327 4.652 0 1 EJAF Cc1nccc2[nH]c([C@@H](Nc3ccccc3)c3ccccc3F)nc12 587148289 ATNKJLIWVWKKKE-IBGZPJMESA-N 332.382 4.607 0 1 EJAF O=C(O)[C@@H]1CC[C@H](c2c(-c3ccccc3)nc3cccc4c3c2CC4)C1 587215294 KTROEFMYGNAPIB-DLBZAZTESA-N 343.426 4.969 0 1 EJAF CCc1ccc2oc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2c1 587455308 LYPSYWLUDREYOH-ZHRRBRCNSA-N 348.398 4.667 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc3[nH]ccc3c1)CC2=O 587487542 VZLSNEFHWCGRHK-OAQYLSRUSA-N 335.403 4.707 0 1 EJAF Cc1cc(Cl)cnc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587498671 JPBMJGWNOXJYAJ-FQEVSTJZSA-N 341.838 4.803 0 1 EJAF Cc1cc(C)cc(OCc2nc3cccc(Br)c3[nH]2)c1 587564667 OEKRLWJUMJJTQA-UHFFFAOYSA-N 331.213 4.521 0 1 EJAF CC(C)COc1cccc(OCc2nc3cc(Cl)c(F)cc3[nH]2)c1 587566078 SVWVEEPXBIBPPO-UHFFFAOYSA-N 348.805 4.969 0 1 EJAF CC[C@]1(C2CCCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602706 LHTQUUINMYFDNC-GHTZIAJQSA-N 338.403 4.693 0 1 EJAF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1cnccn1 587627917 MFLQOZSGAHWHDD-UHFFFAOYSA-N 345.246 4.971 0 1 EJAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1C1CCCCC1 587656293 IXQGAPRIYLUYLY-UHFFFAOYSA-N 340.373 4.847 0 1 EJAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3c(C(C)(C)C)cccc3[nH]2)cc1 587787059 UJYTYMNPXVFRTK-JKSUJKDBSA-N 348.446 4.804 0 1 EJAF CC[C@@H](C)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587955940 MJAGZGSLSQDTJH-ZCFIWIBFSA-N 337.139 4.738 0 1 EJAF COc1cccc2cc3c(nc12)[C@@]1(CC[C@H](c2ccccc2)C1)NCC3 963057221 MVNJUHBEYDZJPN-CVDCTZTESA-N 344.458 4.552 0 1 EJAF CO[C@@H]1OCC2=CCC=C(C)C[C@H](O)[C@H]([C@H](C)CCC=C(C)C)[C@H]21 2356797240 NRNRQQVQNKEZMS-SDZDHKAXSA-N 334.500 4.631 0 1 EJAF Fc1ccc(-c2csc(/C=C/c3ccc4c(c3)OCO4)n2)cc1 7191706 VTPIBJKJYBAMJY-KRXBUXKQSA-N 325.364 4.848 0 3 EJAF CC1=CC[C@@]2(C)CC[C@](O)(C(C)C)[C@H]2[C@H](OC(=O)c2ccccc2)C1 5757689 YOLDXKHOBUWSGX-WAGURGNTSA-N 342.479 4.756 0 1 EJAF CC1CCN(c2ccc(Nc3nccc(-c4ccncc4)n3)cc2)CC1 26661859 BWMGIWQEHOPDKL-UHFFFAOYSA-N 345.450 4.519 0 1 EJAF CN1C(=O)CC[C@]2(C)c3ccc(/C=C/c4ccccc4)cc3CC[C@@H]12 29551011 YLMDSHIOZFJIOC-LZLPKMGPSA-N 331.459 4.682 0 1 EJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C 59202953 PGTVWKLGGCQMBR-WQPKYIKBSA-N 332.528 4.985 0 1 EJAF FC(F)(F)c1ccc(SC[C@H](c2ccncc2)c2c[nH]cn2)cc1 64475102 YXEZVHWJNRFKSI-OAHLLOKOSA-N 349.381 4.748 0 1 EJAF CCOC(=O)C1=CN(Cc2ccccc2)C=C[C@@H]1c1ccc(C)cc1 103079728 CEOBZWWFHPLLOX-HXUWFJFHSA-N 333.431 4.555 0 1 EJAF CC(C)[C@]1(C(=O)N[C@H](C)c2ccc(Cl)cc2)CC1(Cl)Cl 103291726 YTYCXVWQVDXSKV-YGRLFVJLSA-N 334.674 4.737 0 1 EJAF O=Nc1c([C@H]2C(=O)Nc3c2cccc3C(F)(F)F)[nH]c2ccccc12 169729503 AZHYRBUJKNGBKI-LBPRGKRZSA-N 345.280 4.669 0 1 EJAF CCc1ccc(-c2nc3cc(Cl)cnc3[nH]2)cc1Br 586977706 QQFRMAXUBVTFOU-UHFFFAOYSA-N 336.620 4.603 0 1 EJAF C[C@H](c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)n1cc(Cl)cn1 587080075 QLHLSOMTBFOPRP-ZCFIWIBFSA-N 349.143 4.694 0 1 EJAF COc1cc(OC)c(-c2cc3c4c(cccc4n2)CC3)cc1Cl 587209786 XMRVOSCOXPSSAN-UHFFFAOYSA-N 325.795 4.671 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(F)c(F)c1C)CC2=O 587468564 YGGBBUUFEOEYKA-KRWDZBQOSA-N 332.346 4.638 0 1 EJAF O=C1C[C@@H](CCOCc2ccccc2)Oc2c1ccc1c2CCCC1 587521564 ILMLHNQBIRVMRA-GOSISDBHSA-N 336.431 4.506 0 1 EJAF CCCC[C@]1(C(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602770 YRMVOAZJTJFMTR-WIYYLYMNSA-N 340.419 4.939 0 1 EJAF CCc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587818798 JXTWFIMODSECFQ-ZMZPIMSZSA-N 348.259 4.774 0 1 EJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1cccc(F)c1 587860905 JDGAAOZFNZHUPX-UHFFFAOYSA-N 336.288 4.706 0 1 EJAF COc1cc(C2(c3nc4cccc(C(F)(F)F)c4[nH]3)CC2)ccc1C 587927566 RACABVVXWCQTST-UHFFFAOYSA-N 346.352 4.979 0 1 EJAF Cc1cc2c(cc1F)[C@H](c1cc(OC(F)(F)F)ccc1C)NCC2 962296439 GSIIUNSADZOTCE-KRWDZBQOSA-N 339.332 4.576 0 1 EJAF CC(C)[C@H]1CCc2ccccc2[C@]12NCCc1cc(Cl)ccc12 963391086 POHKPTZBQYRJMV-WIYYLYMNSA-N 325.883 4.948 0 1 EJAF CC(=O)c1ccc(N2CCC(C(=O)c3cccc(Cl)c3)CC2)cc1 1772596801 LWMBRHVWMVSCBD-UHFFFAOYSA-N 341.838 4.642 0 1 EJAF O=C1OC[C@H](Cc2ccccc2)[C@H]1Cc1ccc(Cl)c(Cl)c1 1772609510 PVIOSVBYAHBTBU-LSDHHAIUSA-N 335.230 4.568 0 1 EJAF CCCC[C@H]1O[C@H](CCc2ccccc2)CC2=C1C(=O)OC(C)(C)O2 199365694 FYHWKGBHYINPGI-IAGOWNOFSA-N 344.451 4.531 0 3 EJAF c1ccc(CCCN2CCN(c3ccc4ccccc4c3)CC2)cc1 13447123 HHQLJSVFIZMGCH-UHFFFAOYSA-N 330.475 4.595 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2n1ccnc1 13511185 PRBTWKCJXZGRAL-BLQWBTBKSA-N 338.495 4.658 0 1 EJAF in-vivo FC(F)(F)c1ccccc1O[C@@H](c1ccccc1)C1CCNCC1 13530813 UAGNEWBWVBPDDB-SFHVURJKSA-N 335.369 4.825 0 1 EJAF CC[C@H](C)Sc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1 13556500 NLCFBVOEASZKTQ-VIFPVBQESA-N 343.279 4.558 0 1 EJAF COc1ccc(NC(=O)Nc2cc(Cl)nc3ccccc23)cc1 64428948 BAQVQWAGEGMVNH-UHFFFAOYSA-N 327.771 4.541 0 1 EJAF CCOP(=O)(OCC)[C@H]1C[C@@H](c2ccc3ccccc3c2)ON1C 95588469 DZRMPYNMUNKHNQ-ROUUACIJSA-N 349.367 4.740 0 1 EJAF COc1cc2cncc(Cc3cnc4cc(C)ccc4c3)c2cc1OC 145137315 HNOPWTCIZSGUED-UHFFFAOYSA-N 344.414 4.699 0 1 EJAF Cc1cccc(NC(=O)Nc2cc(C3(C)CC3)nn2-c2ccccc2)c1 299822383 IJOJWHSJUNWVSC-UHFFFAOYSA-N 346.434 4.876 0 1 EJAF Cc1ccc([C@H](C)[C@H](O)c2nc3ccc4nc(C)ccc4c3[nH]2)cc1 586891885 REGHDVWGTILYHC-XOBRGWDASA-N 331.419 4.565 0 1 EJAF Clc1[nH]c2ccccc2c1-c1nc2cc(Br)cnc2[nH]1 587086695 CPAHLWIANIZUHK-UHFFFAOYSA-N 347.603 4.522 0 1 EJAF FC(F)(F)c1ccccc1Cc1nc2cnc3ccccc3c2[nH]1 587107922 NLJLNXBGSPBGJV-UHFFFAOYSA-N 327.309 4.721 0 1 EJAF Fc1cccc([C@@H]2C[C@H]2c2nc3cccc(OC(F)(F)F)c3[nH]2)c1 587160424 CGKUEABBINJLCC-NWDGAFQWSA-N 336.288 4.872 0 1 EJAF Cc1cccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587604806 YVDBUYFLPKDAIC-KNQAVFIVSA-N 346.382 4.578 0 1 EJAF C=Cc1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587821723 XFTVYBPEDPGBRH-VOJFVSQTSA-N 346.243 4.855 0 1 EJAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2ccc(Cl)cc2[nH]1 587927494 RPDNQXXUZBQAGA-ZDUSSCGKSA-N 330.815 4.775 0 1 EJAF CC[C@]1(Cc2nc3cc(OC)c(C)cc3[nH]2)CC(=O)c2ccccc2C1 587962220 VXNWHKVEAYBDFC-JOCHJYFZSA-N 348.446 4.648 0 1 EJAF C[C@]1([C@@H]2C[C@H]3CC[C@H]2C3)c2ccsc2CCN1Cc1cccnc1 963001968 YLOPMUWGXGVLTP-ICSUOEFDSA-N 338.520 4.853 0 1 EJAF Cc1ccc(O[C@H](C)[C@]2(C)c3ccc(F)cc3C[C@@H]3CCCN32)cc1 963103255 KVVHXXBHILJBAB-GTCCEBARSA-N 339.454 4.837 0 1 EJAF COc1ccc(CN2CCC(F)(F)[C@@H](CCc3ccccc3)C2)cc1 1772619126 DCQXOLJMRQNFGP-IBGZPJMESA-N 345.433 4.785 0 1 EJAF CCCCCC[C@]1(O)C(=O)Nc2ccc(Nc3ccc(C)cc3)cc21 1857541995 CXTKQQNVWVFRFC-OAQYLSRUSA-N 338.451 4.849 0 1 EJAF CCCN(c1nc(-c2ccc(Cl)cc2)n(C)n1)C(C1CC1)C1CC1 26845350 ZPYKDGYZTASKLE-UHFFFAOYSA-N 344.890 4.541 0 1 EJAF Cc1nn(C)c(C(=O)SCc2ccc(C(C)(C)C)cc2)c1Cl 103197095 IPVWLKDHSNHREW-UHFFFAOYSA-N 336.888 4.753 0 1 EJAF C[C@H]1C[C@@H](C)[C@@H]1N1C(=O)CS[C@H]1c1c(Cl)cccc1Cl 299807092 MAJUFIHHLSZWON-MRLZPSRLSA-N 330.280 4.612 0 1 EJAF Fc1cc2[nH]c([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2cc1Br 586882761 BIMMYPACZRZCBU-IJZKUYQOSA-N 349.247 4.932 0 1 EJAF Cc1nc(-c2ccccc2)sc1Cc1nc2ccc(F)c(F)c2[nH]1 587012978 WZBLHZXRDKGDFO-UHFFFAOYSA-N 341.386 4.864 0 1 EJAF Clc1cnc2[nH]c(-c3cc(-n4cccc4)ccc3Cl)nc2c1 587051365 WMAABFDCLZHBPT-UHFFFAOYSA-N 329.190 4.722 0 1 EJAF N[C@@H](Cc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccccc1Cl 587057019 NCUGXJDTMBJVMD-LBPRGKRZSA-N 340.641 4.766 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c[nH]c3cc(C(C)C)ccc13)O2 587396896 QYMWZWHOCTWMDT-HXUWFJFHSA-N 334.419 4.888 0 1 EJAF COc1cc2c3c(c1)O[C@@](CC(C)(C)C)(c1ccccc1)[C@@H](C2)C3=O 587443480 QNMJBRZCLIOHJJ-JTSKRJEESA-N 336.431 4.774 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cnc(CC(C)C)s1)CC2=O 587498111 YQOGLYBZSCCBME-MRXNPFEDSA-N 345.464 4.706 0 1 EJAF CCC(CC)N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3 587511919 ARWWTNRCTDWZSS-UHFFFAOYSA-N 341.495 4.554 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(Cc2ccccc2)N1 587814948 XAHHHCRCEPHFCT-SGTLLEGYSA-N 348.259 4.580 0 1 EJAF COC(=O)CCCCC[C@H]1NCCc2cc(-c3ccccc3)ccc21 962664207 IONCMFXQODXXSB-OAQYLSRUSA-N 337.463 4.664 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1C(=O)c1ccc(F)c(C)c1 963240010 KFZOHJJERAFBNJ-YWZLYKJASA-N 325.427 4.715 0 1 EJAF Cc1ccc([C@@H](C)Nc2ccc3c(c2)N(C2CC2)[C@H](C)C(=O)N3C)cc1 1857745626 UJLYWYBIZBFHNH-HZPDHXFCSA-N 349.478 4.502 0 1 EJAF Cc1ccc2nc(-c3ccc(Cl)cc3)c(Cc3ccccn3)n2c1 95567839 XTYQFYHWBDWUKW-UHFFFAOYSA-N 333.822 4.949 0 3 EJAF COc1c(C(C)C)cc(O)c2c1CC[C@@H]1C(C)(C)C(=O)CC[C@@]21C 13480915 SPNKZMRXBVCONG-IIBYNOLFSA-N 330.468 4.733 0 1 EJAF biogenic,in-vitro COc1cc2nc(C(=O)c3ccccc3)cn2c2ccc(C(C)C)cc12 28232660 WLNULCWDYBGVHK-UHFFFAOYSA-N 344.414 4.851 0 1 EJAF CC[C@H](O)c1ccc(Nc2c3ccccc3nc3c2c(C)nn3C)cc1 29037857 VLXDOWKBPUUOOQ-SFHVURJKSA-N 346.434 4.617 0 1 EJAF CC(C)Oc1c(C(=O)O)oc2c3ccccc3n(-c3ccccc3)c12 29388939 WQENCYBKLZXZOG-UHFFFAOYSA-N 335.359 4.862 0 1 EJAF CCC(CC)Nc1c(C)nc(-c2c(C)cc(C)cc2OC)nc1OC 40380261 SDZSSUWZKPCITE-UHFFFAOYSA-N 343.471 4.687 0 1 EJAF O[C@H](c1cc(-c2ccccc2)nc(-c2ccccc2)c1)[C@H]1CCCCN1 169330431 GRABOXNVJQVTDN-NFBKMPQASA-N 344.458 4.591 0 1 EJAF Fc1ccc(-c2ccc(CN3C4=NCCN4c4ccccc43)cc2)cc1 299830051 NRTDOWMFKOPCQZ-UHFFFAOYSA-N 343.405 4.689 0 1 EJAF O=C1c2ccccc2-c2cc(-c3n[nH]c4ccccc34)nc3cccc1c23 587105800 FHJRZTYBLKEQAB-UHFFFAOYSA-N 347.377 4.990 0 1 EJAF Fc1cccc([C@@H]2C[C@H]2c2nc3ccc(OC(F)(F)F)cc3[nH]2)c1 587160742 GAHQYTKCAUNXBF-QWHCGFSZSA-N 336.288 4.872 0 1 EJAF CNc1cccc(-c2cccc(-c3nc4cc(Cl)ncc4[nH]3)c2)c1 587236327 UQWQLHMMZMZNQO-UHFFFAOYSA-N 334.810 4.987 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc(Cl)ccc1F)CC2=O 587465853 HYNLTVCOLYERKI-KRWDZBQOSA-N 334.774 4.844 0 1 EJAF O=C1C[C@@H](c2cccc(C(=O)C3CC3)c2)Oc2c1ccc1c2CCCC1 587526048 QGYPAAOFBDHTFO-NRFANRHFSA-N 346.426 4.865 0 1 EJAF O=C1C[C@@]2(CCO[C@H](c3ccccc3)C2)Oc2c1ccc1c2CCCC1 587536678 VTUNFHXSNDBZBQ-JTHBVZDNSA-N 348.442 4.821 0 1 EJAF CC1CCC([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 587824222 VPHDPSRABFWNCZ-JEBMIGQSSA-N 340.280 4.990 0 1 EJAF COc1cccc([C@H](C)Cc2nc3cccc(Br)c3[nH]2)c1 587932362 TXLHTACTPQWGCW-LLVKDONJSA-N 345.240 4.680 0 1 EJAF CCOc1c(Cl)cccc1[C@@H]1c2ccc(F)cc2C[C@@H]2CCCN21 963112869 XPXBZXUQZIOXGE-KXBFYZLASA-N 345.845 4.988 0 1 EJAF CC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1 1772579383 PVFNDFZQGWYILU-UHFFFAOYSA-N 343.386 4.561 0 1 EJAF CC1=C(CCc2nn[nH]n2)c2ccccc2/C1=C\c1cccc(Cl)c1 1857590385 GYKOGBZPEBMYJS-UNOMPAQXSA-N 348.837 4.814 0 1 EJAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)[C@H](C)C[C@H]32)C1 2356321685 KXXNUNSCEDGUDA-HOUGXMBSSA-N 346.511 4.776 0 1 EJAF COC(=O)[C@@H]1N=C1C=CCCCCCCCCC=C(Cl)Cl 2356808401 YTAJSQNWTBIJBI-OAHLLOKOSA-N 332.271 4.979 0 1 EJAF CCCc1c(-c2ccc(F)cc2F)ncn1Cc1ccccc1OC 95565788 SHPOBNOCPVZXKP-UHFFFAOYSA-N 342.389 4.838 0 3 EJAF CN(C)CCCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12 13758628 DDABWSQTMGPQAB-UHFFFAOYSA-N 346.833 4.754 0 1 EJAF O=C(Nc1ccccc1)Nc1nc(-c2ccco2)nc2ccccc12 13808624 WKXORLQUBFKHJY-UHFFFAOYSA-N 330.347 4.534 0 1 EJAF Cc1cc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1C 43120346 KMNGIBWEGBKKGP-CYBMUJFWSA-N 331.847 4.537 0 1 EJAF CC(C)(C)[C@@H](O)c1nnc(Nc2cc(C(F)(F)F)ccc2F)s1 82078303 YIIQGWNLAPBAAU-JTQLQIEISA-N 349.353 4.519 0 1 EJAF Oc1ccc([C@@H]2CC(c3ccccn3)=NN2c2cccc(Cl)c2)cc1 299827052 XJBUWDFWNDUGSV-FQEVSTJZSA-N 349.821 4.796 0 1 EJAF Clc1ccc2c(c1)nc1n2CCOc2ccc(Br)cc2-1 299860041 GJOUAKSUVYSXKB-UHFFFAOYSA-N 349.615 4.512 0 1 EJAF C[C@@H](c1nc2cncc(Cl)c2[nH]1)c1ccccc1C(F)(F)F 587098572 TUKFAVFZXWQYIU-MRVPVSSYSA-N 325.721 4.782 0 1 EJAF Cc1cc2c([nH]1)CCc1c-2nc2cccc3c2c1-c1ccccc1C3=O 587106014 JZZUCSVMIMSCBB-UHFFFAOYSA-N 336.394 4.848 0 1 EJAF COc1nccc2nc(-c3ccccc3-c3ccc(F)c(F)c3)[nH]c12 587146105 ZRBDCBZTFZFSMW-UHFFFAOYSA-N 337.329 4.579 0 1 EJAF Cc1cccc(NC(=O)Cc2nc3ccc(C(C)(C)C)cc3[nH]2)c1C 587239807 XVNDBFSFVPXGKC-UHFFFAOYSA-N 335.451 4.658 0 1 EJAF Cc1cc(C)cc(-n2cccc2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587389183 FUZFORCQZYZBGQ-OAQYLSRUSA-N 346.430 4.691 0 1 EJAF COc1cc2c3c(c1)O[C@](CC(C)(C)C)(c1ccccc1)[C@@H](C2)C3=O 587443475 QNMJBRZCLIOHJJ-HTAPYJJXSA-N 336.431 4.774 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCc3c(Cl)cccc31)CC2=O 587463221 TUVNUBAOPMALJL-HXUWFJFHSA-N 342.822 4.805 0 1 EJAF Cc1cc(C)cc(OCc2nc3ccc(Br)c(F)c3[nH]2)c1 587564292 HVJRPGVMEZZWLY-UHFFFAOYSA-N 349.203 4.660 0 1 EJAF CC[C@H](C)C[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587813938 QVKLJLYCNVRJHT-USBNGQNGSA-N 328.269 4.774 0 1 EJAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2cc(Cl)nc(Cl)c2[nH]1 587930676 OXGLEUULHLLNBT-QGHHPUGFSA-N 348.233 4.719 0 1 EJAF COc1ccc2c(c1)C[C@H](c1nc3cc(Cl)cc(F)c3[nH]1)CC2 587938401 UUQLWTKVNJEBRM-LLVKDONJSA-N 330.790 4.637 0 1 EJAF C=C(c1cc(OC)c(OC)c(OC)c1)c1cc2ccccc2s1 653797896 RBYPFMCJSVKCGW-UHFFFAOYSA-N 326.417 4.989 0 1 EJAF CN(C/C=C/c1ccccc1C(F)(F)F)Cc1ccc2c(c1)CCO2 1772614247 NFSYGEDSXPTUHZ-GQCTYLIASA-N 347.380 4.786 0 1 EJAF Cc1cc2c(c(=S)[nH]1)C(=O)OC2=Cc1csc2ccccc12 1857623544 KAXVKSGLOHAOQW-UHFFFAOYSA-N 325.414 4.936 0 1 EJAF N[P@](=O)(OCCCCc1ccccc1)Oc1ccccc1Cl 12472940 WRTFGTBISKEORN-QFIPXVFZSA-N 339.759 4.825 0 1 EJAF Cc1ccc(F)c(-c2ncoc2-c2ccc3nnc(C(C)C)n3c2)c1 14961164 XFTMHZXWHNYWCM-UHFFFAOYSA-N 336.370 4.622 0 1 EJAF COc1ccc(-c2ccc(C(=O)O)cc2)cc1O[C@H]1C[C@H]2CC[C@@H]1C2 28246321 WONHLGXBIZZDTI-IRWQIABSSA-N 338.403 4.628 0 1 EJAF FC(F)(F)c1ccc([C@H](NCC2CCCCC2)c2cnccn2)cc1 72184441 WJGPOZGLMDLXFK-SFHVURJKSA-N 349.400 4.755 0 1 EJAF Cc1cccc([C@H](O)c2nnc(Nc3cccc(C(C)C)c3)s2)c1 82082947 DKMVRYHHSLBRLT-KRWDZBQOSA-N 339.464 4.795 0 1 EJAF CCC[C@H](COc1ccc(C(=O)OCC)cc1)Cc1ccccc1 103180393 CSEGIWQBAUCINB-SFHVURJKSA-N 326.436 4.901 0 1 EJAF C[C@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C 119161896 JTLSROXPDGCNQY-ZWFBFNMCSA-N 344.495 4.545 0 1 EJAF O=C(O)c1ccccc1/C=C/c1nc2cc(Cl)c(Cl)cc2[nH]1 586882342 ONEOAXVHYQPYNZ-AATRIKPKSA-N 333.174 4.738 0 1 EJAF c1ccc2c(c1)Sc1ccccc1N2CCc1nc2cccnc2[nH]1 587040486 OVLRWOZNSMDSLE-UHFFFAOYSA-N 344.443 4.803 0 1 EJAF Oc1ccc(Nc2cccc(-c3nc4ccc(F)c(F)c4[nH]3)c2)cc1 587242539 PDYQTYFQJBGXAE-UHFFFAOYSA-N 337.329 4.957 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc3sccc3nc1Cl)O2 587415457 SRGKXXKUIGTPKG-CQSZACIVSA-N 344.823 4.547 0 1 EJAF COc1ccccc1C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587526382 SPMQDBVUVDEEQO-QFIPXVFZSA-N 336.431 4.541 0 1 EJAF CCOc1cc(-c2nc3cc(F)cc(Br)c3[nH]2)ccc1C 587778085 IWVIRDCJPHLCJY-UHFFFAOYSA-N 349.203 4.839 0 1 EJAF CCCC[C@@]1(CC)N[C@H](C)Cc2cc(Br)c(F)cc21 587811528 GPQPVCSWWYEUMV-BDJLRTHQSA-N 328.269 4.918 0 1 EJAF CC(C)/C=C\[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587816674 ZSPFNFICWLTIEN-LCQFGSQSSA-N 326.253 4.550 0 1 EJAF O=C(O)c1ccccc1Sc1nc2cc(Cl)c(Cl)cc2[nH]1 1772572128 PISUJWDTMDZQPJ-UHFFFAOYSA-N 339.203 4.719 0 1 EJAF CN1[C@@H]2CC[C@@H]1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 100322992 MHNSOBBJZCWUGS-RTBURBONSA-N 343.417 4.696 0 3 EJAF in-vivo CCC(CC)n1cc(Cl)nc(Nc2c(C)cc(C)cc2C)c1=O 9843 LUZPSLKWMMQYTN-UHFFFAOYSA-N 333.863 4.927 0 1 EJAF CCCN(CCc1ccccc1)[C@@H]1CCc2ccc3[nH]ccc3c2C1 13741739 WUEDXQPULXUQHI-HXUWFJFHSA-N 332.491 4.980 0 1 EJAF c1ccc([C@H]2N3CCCC[C@H]3[C@@H]3c4[nH]c5ccccc5c4CCN23)cc1 19319238 IVCBTXQYHREPNE-WWNPGLIZSA-N 343.474 4.634 0 1 EJAF CCN(CC)CCC[C@@H](C)NCc1coc(-c2ccccc2Cl)n1 72182419 GSQDIRQBCZBTNB-OAHLLOKOSA-N 349.906 4.595 0 1 EJAF Clc1ccc(CN2CCC[C@H]2c2nc3cc(Cl)ncc3[nH]2)cc1 587073058 AMRCJOOHQOQCGV-HNNXBMFYSA-N 347.249 4.602 0 1 EJAF O=C1c2ccccc2-c2cc(-c3ccc(F)cc3O)nc3cccc1c23 587102661 CQVGTCNLBRNLGJ-UHFFFAOYSA-N 341.341 4.958 0 1 EJAF CC(C)(C)[C@H](N)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 587259574 WBMSYEIVZZTVCJ-MRXNPFEDSA-N 336.464 4.886 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccsc3)o1)O2 587413522 PBQKQYATKUAJTF-QGZVFWFLSA-N 325.389 4.605 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccc(F)cc2C[C@@H]1C 587469561 APZABBNRMKERPA-LAJNKCICSA-N 340.394 4.537 0 1 EJAF CC(C)(C)c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cn1 587514050 FWBWGEIQRACXSU-LJQANCHMSA-N 335.447 4.964 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CC(C(C)(C)C)C2)N1 587823864 RYBGAGHZFFJEBH-JJMSQDNMSA-N 340.280 4.774 0 1 EJAF C[C@@H]1C[C@@]2(c3ccccc31)c1ccsc1CCN2Cc1cccnc1 962989872 ASHWPLSKMUZALR-OPAMFIHVSA-N 346.499 4.952 0 1 EJAF Cc1ccc(N)c([C@@]2(c3ccccc3)NCCc3c2sc(C)c3C)c1 963029317 RLIBYRKEPSLDHB-JOCHJYFZSA-N 348.515 4.693 0 1 EJAF CCO[C@H](c1ccc(O)cc1)[C@@H](CC=Cc1ccc(O)cc1)COC 2356593587 OYQQRPCWFXPSTN-GHTZIAJQSA-N 342.435 4.542 0 1 EJAF Cc1ccc(-c2csc([C@@](C)(O)c3ccc(F)c(F)c3)n2)cc1C 61908366 PEELZCWBWVIFEE-IBGZPJMESA-N 345.414 4.961 0 3 EJAF CNCCOc1cccc2c1c1cc(C)ccc1n2Cc1ccccc1 1550545 BXDYTLSNYYZOPK-UHFFFAOYSA-N 344.458 4.749 0 1 EJAF O=C1c2ccccc2[C@@]2(c3ccccc3)Sc3ccccc3CN12 6582030 RZLVGHFGMFBRFW-OAQYLSRUSA-N 329.424 4.649 0 1 EJAF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC=C2n1ccnc1 26393598 PRBTWKCJXZGRAL-LFPDIOOPSA-N 338.495 4.658 0 1 EJAF CC1(C)[C@@H](O)CC[C@]2(C)C[C@H](Cc3ccccc3C(=O)O)CC[C@H]12 29391925 DSPWFIOTHVWIFJ-ASTRLGPVSA-N 330.468 4.531 0 1 EJAF CCCCC(=O)[C@]12C[C@@]1(CCCC)c1cc(Cl)ccc1NC2=O 38147726 VHVTVOIASZETTA-OALUTQOASA-N 333.859 4.870 0 1 EJAF O=c1[nH]c2cc(Nc3ccc(F)cc3)ccc2n1CC1CCCCC1 40584535 IXKMLQFAOZNLOW-UHFFFAOYSA-N 339.414 4.793 0 1 EJAF CCCCC1(CCCC)OC(c2ccccc2Cl)=NN1C(C)=O 40863751 GIAHMBWLVXJPFM-UHFFFAOYSA-N 336.863 4.957 0 1 EJAF CC1(C)[C@H]2CC[C@@H](CNCc3coc(-c4cccc(F)c4)n3)[C@@H]1C2 72185140 HUYSEZISZVNUPE-MPGHIAIKSA-N 328.431 4.643 0 1 EJAF c1ccc2c3c([nH]c2c1)C[C@H]1CC[C@H]3N1CCCCc1nccs1 100753813 QQLXEKRGAGDWBA-RDTXWAMCSA-N 337.492 4.709 0 1 EJAF Fc1ncc(Br)cc1-c1nc2cc3ccccc3cc2[nH]1 587178074 ORPAVBNWNCDZLL-UHFFFAOYSA-N 342.171 4.680 0 1 EJAF Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3cccc(O)c3[nH]2)c1 587241043 PAZBIAHHFMYRSB-UHFFFAOYSA-N 344.418 4.878 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CC)(c1ccc(OC)cc1)CC2=O 587480203 NYLGSMVUQSMATA-NRFANRHFSA-N 340.419 4.624 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(O)cc1C(C)C)CC2=O 587490771 ROVXJDOWLLQNRC-HXUWFJFHSA-N 340.419 4.880 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1nc3ccccc3s1)CC2=O 587492490 ACKMPOYNXXSSTO-MRXNPFEDSA-N 339.416 4.661 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CS[C@@H](C(C)(C)C)C1)CC2=O 587495022 MXIWHNSXMJBVFP-VQIMIIECSA-N 334.481 4.600 0 1 EJAF COc1c(F)cc(F)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587503365 GOYDSQJVGMWROI-SFHVURJKSA-N 344.357 4.559 0 1 EJAF CC(C)Oc1ccc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c2c1 587950078 JMYGURQQIMYBTG-UHFFFAOYSA-N 340.467 4.836 0 1 EJAF COc1ccc2c(c1)[C@H](c1ccc(F)c(F)c1Cl)N[C@H]1CC[C@@H]21 962990169 BETQUUUXWZGJRS-GYOIFBIXSA-N 335.781 4.565 0 1 EJAF CC1(C)CC(=[N+]2CCCC2)C=CN1Cc1ccc(Cl)cc1Cl 1857537157 BMAIJOFOTUYCOJ-UHFFFAOYSA-N 338.302 4.739 0 1 EJAF CCc1cccc(-c2nn3c(c2-c2ccncc2)[C@@H](C)C(C)(C)C3)n1 1857764383 ILAAKUYADOQGQJ-CQSZACIVSA-N 332.451 4.713 0 1 EJAF CCC[C@@H]1c2ccc(C)n2CCN1C(=O)Nc1ccccc1Cl 4078541 XXGYLVGJPUMZGF-MRXNPFEDSA-N 331.847 4.839 0 3 EJAF COc1cc([C@H](O)c2nc(/C=C/c3ccccc3)cs2)ccc1F 61904075 DVEUWCIWZVPXQU-KOEDOTQGSA-N 341.407 4.543 0 3 EJAF FC(F)(F)c1ccc(O[C@H](c2ccccc2)C2CCNCC2)cc1 13530887 GWXNFOIUHHZIIQ-GOSISDBHSA-N 335.369 4.825 0 1 EJAF Cc1cccc(-c2nn3c(c2-c2ccnc4c(F)cccc24)CCC3)n1 14976353 ZPHQLVMXWRIBTR-UHFFFAOYSA-N 344.393 4.554 0 1 EJAF CC(C)Oc1c(C(=O)O)sc2ccc(OCc3ccccc3)cc12 26004833 MFIHFDWJBWXRFD-UHFFFAOYSA-N 342.416 4.966 0 1 EJAF CC(C)(C)CC(=O)NCCCCNc1ccnc2cc(Cl)ccc12 35190612 HMGRNXDCIYVGON-UHFFFAOYSA-N 347.890 4.633 0 1 EJAF CCc1cnc(-c2cnc(N[C@H](C)CC)nc2-c2ccco2)s1 82166118 HMAOYHUPFOTBLI-LLVKDONJSA-N 328.441 4.633 0 1 EJAF CSc1nc(-c2ccc(C)cc2C)c2c(C(F)(F)F)c[nH]c2n1 95578990 AKWNWDXEDOKBOH-UHFFFAOYSA-N 337.370 4.982 0 1 EJAF CN(Cc1ccccc1F)c1cc2c(c3c1ccn3C)[C@@H]1CC[C@@H]2O1 101839750 ZTLGKYBTPQFVKF-OALUTQOASA-N 336.410 4.860 0 1 EJAF CC[C@]1(C(=O)N[C@@H](C)c2ccc(Cl)s2)[C@@H](C)C1(Cl)Cl 103295296 FGFAVOCPUNMYNU-JOAULVNJSA-N 340.703 4.799 0 1 EJAF O=C(c1ccc2[nH]ccc2c1)N1CCC[C@H]2c3ccccc3CC[C@@H]21 117623297 XNPHAPJCCCFELC-FPOVZHCZSA-N 330.431 4.503 0 1 EJAF Clc1cc2nc([C@@H]3SCCc4sccc43)[nH]c2c(Cl)n1 587036938 POYQZKHFDKEWFN-LLVKDONJSA-N 342.276 4.705 0 1 EJAF Fc1cnc2nc(-c3ccc4ccc(Cl)c(Cl)c4n3)[nH]c2c1 587083329 OUUASABQJJKAQS-UHFFFAOYSA-N 333.153 4.619 0 1 EJAF COc1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c(Cl)n1 587083845 OMDKSZJRJXIAOC-UHFFFAOYSA-N 328.586 4.594 0 1 EJAF Fc1cc(-c2nc3cc4ccccc4cc3[nH]2)cc(N2CCCC2)n1 587177177 BGWYKYPRTNXDOL-UHFFFAOYSA-N 332.382 4.517 0 1 EJAF Nc1c(-c2nc3cccc(Br)c3[nH]2)ccc2ccccc12 587254125 MEPQSJXOTHQQCG-UHFFFAOYSA-N 338.208 4.728 0 1 EJAF Nc1c(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)ccc2ccccc12 587254405 OZFPAJCAEANPEG-UHFFFAOYSA-N 331.272 4.522 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(C1CCC(F)(F)CC1)CC2=O 587465987 KVTUEVJSROKMRE-SFHVURJKSA-N 338.394 4.894 0 1 EJAF O=C1C[C@@H](c2cc3ccc(F)cc3[nH]2)Oc2c1ccc1c2CCCC1 587505690 JLJZKWUKCSSXET-FQEVSTJZSA-N 335.378 4.892 0 1 EJAF Cc1cccc2nc(-c3cc(OCc4ccccc4)ccc3O)[nH]c12 587781755 CNMPGOCSSDMLOS-UHFFFAOYSA-N 330.387 4.823 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C2=CCCCC2)N1 587816451 YKEFIQAYOGAERR-APPDUMDISA-N 338.264 4.838 0 1 EJAF CCCC/C=C\[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587817419 BVZOJCOEUSZNSF-DUOSWKNWSA-N 326.253 4.910 0 1 EJAF COc1cccc2sc(-n3nc4cc3Oc3ccc(F)cc3-4)nc12 587876835 UCDZWZHYMDIENX-UHFFFAOYSA-N 339.351 4.402 0 1 EJAF COc1cc(C)c(OC)n1CC[C@H](c1ccc(F)cc1)c1ccco1 587944504 DFMRGWFBKAOOBF-QGZVFWFLSA-N 343.398 4.768 0 1 EJAF Fc1ccc(-c2ccc(Cn3nnc4ccccc43)cc2)c(Cl)c1 1857554311 OVIXXVLMLSZOCW-UHFFFAOYSA-N 337.785 4.939 0 1 EJAF CCc1ccc([C@H](O)c2nc(-c3ccc4ccccc4c3)c[nH]2)cc1 61926425 LKDHCBAZDRJTTI-NRFANRHFSA-N 328.415 4.874 0 3 EJAF CCC(=O)Oc1c2c(c(COC(C)=O)c3c(C)coc13)[C@@H](C)CCC2 13300424 FOEFVSXAUQBXJF-NSHDSACASA-N 344.407 4.560 0 1 EJAF biogenic CSc1sc(C(=N)N)cc1-c1nc(-c2ccccc2)c(C)s1 28771039 HVQOQBTUGXWDDB-UHFFFAOYSA-N 345.518 4.853 0 1 EJAF O=[S@@](c1ccc(/C=C/c2ccc(F)cc2)nc1)c1ccccc1F 28889347 YRQCJPSWALKIBN-VFUOJUBFSA-N 341.382 4.697 0 1 EJAF C[C@H]1CCN(c2ccc(N)cc2C(=O)c2ccc(Cl)cc2)C[C@@H]1C 29321702 ABNKAKWWMJPJRC-KBPBESRZSA-N 342.870 4.636 0 1 EJAF Clc1ccccc1NCc1nc2ccc(Br)cc2[nH]1 49088600 TUQJMEBMQCSJRN-UHFFFAOYSA-N 336.620 4.591 0 1 EJAF CCC[C@H](O)c1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 82078392 XJQMIWAJUQONDZ-INIZCTEOSA-N 341.436 4.908 0 1 EJAF COc1ccc2c(c1)O[C@@H](c1ccc(Cl)cc1)C[C@H]2n1ccnc1 89456165 OJGDRCGNIWYTLG-QZTJIDSGSA-N 340.810 4.658 0 1 EJAF Cc1ccc(NC(=O)Nc2cc(C3CC3)nn2Cc2ccccc2)cc1 96273835 XXUQKPFUJSKBFP-UHFFFAOYSA-N 346.434 4.761 0 1 EJAF c1ccc(CN2C[C@H](c3ccccc3)[C@@H](NC3CCCCC3)C2)cc1 96926821 MJNWUTWKGKTXFT-PKTZIBPZSA-N 334.507 4.577 0 1 EJAF COc1cc2c(cc1OCc1ccccc1)[C@@H](c1ccccc1)NCC2 167647797 SUHMVDQIBAYLIK-HSZRJFAPSA-N 345.442 4.509 0 1 EJAF COc1ccc(NC(=N)c2nccs2)cc1CSC1CCCC1 169352361 ZLLLCWPIBGHPSL-UHFFFAOYSA-N 347.509 4.765 0 1 EJAF COc1ccc(C2CC2)cc1-c1ccnc2[nH]c([C@@H]3CCCNC3)cc12 226068704 IMRVVISXZMUWAX-MRXNPFEDSA-N 347.462 4.583 0 1 EJAF CCc1ccc(-c2nc3ccnc(Cl)c3[nH]2)cc1Br 586977949 SLZRFZXNIGXLDN-UHFFFAOYSA-N 336.620 4.603 0 1 EJAF COC(=O)c1ccc2nc([C@@H](C)c3ccccc3C(F)(F)F)[nH]c2c1 587099044 WGGUTFQHSONFEG-JTQLQIEISA-N 348.324 4.520 0 1 EJAF Cc1ccc2c3c(c4c(nc13)[C@@H]1CC[C@H]4C(=O)C1)-c1ccccc1C2=O 587101751 VOBWSKKSUMHDCO-DOMZBBRYSA-N 339.394 4.688 0 1 EJAF Fc1cccc([C@H]2C[C@@H]2c2nc3cccc(Br)c3[nH]2)c1 587163059 ZRBIPBCNCDETFL-NEPJUHHUSA-N 331.188 4.736 0 1 EJAF Cc1cnc(Cl)c2[nH]c([C@@H](C)CSc3ccc(F)cc3)nc12 587170134 JLCWELRKIGIPPV-JTQLQIEISA-N 335.835 4.955 0 1 EJAF C[C@@H](c1ccc(N(C)C)cc1)c1nc2cccc(C(F)(F)F)c2[nH]1 587196369 TYUYGYDHIJIRPH-NSHDSACASA-N 333.357 4.800 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@H]2CC[C@]1(C)C2(C)C 587484646 TYVVPWBJHBIEIE-OBVPDXSSSA-N 328.452 4.895 0 1 EJAF Cn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(F)ccc21 587507494 MZRWOOYDHVPKPD-OAQYLSRUSA-N 349.405 4.903 0 1 EJAF COc1c(C)cc(C)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587526296 SLGBUOXCUMVUOZ-FQEVSTJZSA-N 336.431 4.897 0 1 EJAF CCOC(=O)c1c(Cc2ccccc2Cl)[nH]c2cccc(F)c12 587633296 YLWRUMKTNRJWIL-UHFFFAOYSA-N 331.774 4.728 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C2CCC2)(C2CC2)N1 587815067 KHFUVRIJTOMPMR-BTDLBPIBSA-N 338.264 4.528 0 1 EJAF C[C@]1(C2CCCCC2)NC2(CC2)Cc2ccc(Br)cc21 961617336 UZFSSBMAMNMSSG-QGZVFWFLSA-N 334.301 4.923 0 1 EJAF CC(C)CC[C@@]1(c2ncco2)c2ccc(F)cc2C[C@@H]2CCCN21 963103392 KYINLSQPKQLTND-PXNSSMCTSA-N 328.431 4.514 0 1 EJAF c1ccc([C@H](OCCCc2cnc[nH]2)c2nc3ccccc3s2)cc1 1772612604 KASGCKWFLGQGFX-IBGZPJMESA-N 349.459 4.758 0 1 EJAF CN(C/C=C/c1cccc2ccccc12)Cc1ccc2c(c1)OCCO2 1857536882 AXWMKYJWTMEADV-WEVVVXLNSA-N 345.442 4.756 0 1 EJAF CC(=O)OCC1=CC[C@H]([C@H](C)CCC=C(C)C)[C@H](O)[C@@H]2C(C)=CC[C@H]12 2356484120 JGLGOBNZXSIMNJ-KQSFDKENSA-N 346.511 4.822 0 1 EJAF COc1cccc(-c2ccnc3c2c(C)nn3-c2ccc(F)cc2)c1 199434583 MXFYTHCODVRANR-UHFFFAOYSA-N 333.366 4.544 0 3 EJAF COc1ccc([C@H]2C[C@H](c3ccc(C(C)C)cc3)n3ncnc3N2)cc1 2472022 FBCWMLAIMAXGEJ-WOJBJXKFSA-N 348.450 4.556 0 1 EJAF CC(=O)c1cc2cc3c(cc2o1)CC[C@@H]1[C@@H]3CC[C@]2(C)[C@@H](O)CC[C@@H]12 13651825 HSXJEWUHACSSRT-HIFDQRORSA-N 338.447 4.852 0 1 EJAF c1ccc2c(c1)C[C@H]2CCCN1CCN(c2cccc3ccoc23)CC1 13743703 YIZLPTFYJKCMKR-HXUWFJFHSA-N 346.474 4.675 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](C)[C@H](O)[C@@H]21 26008372 SUVXTOCRTNYFMQ-XAMZUMDUSA-N 332.484 4.787 0 1 EJAF O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2F)cc1 95598335 CDBJYYRBYINYBE-FQEVSTJZSA-N 336.362 4.567 0 1 EJAF CN(C)c1cc(Br)ccc1OCc1ccc(Cl)cc1 103167303 NMQDNFPMGPCYCW-UHFFFAOYSA-N 340.648 4.748 0 1 EJAF Nc1oc2c(-c3ccncc3)nccc2c1Nc1ccccc1Cl 222827145 XTKSVVQZAHYCGX-UHFFFAOYSA-N 336.782 4.869 0 1 EJAF Cc1ccc2ccccc2c1-c1nc2cncc(Br)c2[nH]1 586883606 LQDMKRXDAHCMQQ-UHFFFAOYSA-N 338.208 4.849 0 1 EJAF CSc1ccc2nc(-c3cnc(C)c(Br)c3C)[nH]c2c1 586979559 PHNQKMICXIDISJ-UHFFFAOYSA-N 348.269 4.726 0 1 EJAF Fc1cnc(Cl)c2[nH]c(-c3cc(-n4cccc4)ccc3Cl)nc12 587050422 NLJHECAUEBPUQY-UHFFFAOYSA-N 347.180 4.862 0 1 EJAF CCOC(=O)CCc1c(-c2ccc(F)cc2)nc2cccc3c2c1CC3 587212412 IHYBDNHMQWXEBL-UHFFFAOYSA-N 349.405 4.635 0 1 EJAF CCCCC[C@@]1(c2ccc(O)cc2)CC(=O)c2cc(C)cc(N)c2O1 587403715 KWIBARBAHCIVAU-NRFANRHFSA-N 339.435 4.724 0 1 EJAF COc1cc2c3c(c1)O[C@](c1cc4ccccc4o1)(C(C)C)[C@@H](C2)C3=O 587455152 JXCGTYQFSOAYBH-KSFYIVLOSA-N 348.398 4.740 0 1 EJAF O=C1CC2(CC(c3cccc(F)c3)C2)Oc2c1ccc1c2CCCC1 587506439 SQAANPZRKDCSKX-UHFFFAOYSA-N 336.406 4.986 0 1 EJAF C[C@]1(c2oc3ccccc3c2N)CC(=O)c2ccc3c(c2O1)CCCC3 587507334 BZHDFKQSMXMSCH-JOCHJYFZSA-N 347.414 4.774 0 1 EJAF CC[C@@]1(C(C)(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813767 PQTRMTDNVYZZSZ-MGPLVRAMSA-N 328.269 4.774 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC(C)(C)C2)N1 587818730 FLILWOIQUJFGSW-QFYYESIMSA-N 326.253 4.528 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(C)(C)C[C@H]2C)N1 587823814 RSFWABFRHYRQIE-AGKHESDQSA-N 340.280 4.774 0 1 EJAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2ccc(Cl)cc2[nH]1 587927491 RPDNQXXUZBQAGA-CYBMUJFWSA-N 330.815 4.775 0 1 EJAF COc1ccc(-c2cccc(-c3nc4cnccc4[nH]3)c2C)c(OC)c1 587929687 OTILSTFFGGJZNG-UHFFFAOYSA-N 345.402 4.618 0 1 EJAF COc1ccc(C2(c3nc4cccc(F)c4[nH]3)CC3(CCC3)C2)cc1 587934517 BXXKUGCTOYLINC-UHFFFAOYSA-N 336.410 4.961 0 1 EJAF Cc1ccccc1-c1ccc(Cc2nc3ccc(CCO)cc3[nH]2)cc1 587959372 MLEMPKUUANIPKF-UHFFFAOYSA-N 342.442 4.664 0 1 EJAF CCC[C@@H](C)[C@@]1(CC)c2cc(OC)ccc2CCN1CCCOC 961314833 AVOOSJLZANYTQV-UTKZUKDTSA-N 333.516 4.631 0 1 EJAF c1coc(CN2CCc3sccc3[C@@H]2c2cc3ccccc3[nH]2)c1 962700343 AXPMCFHVDDSUTP-HXUWFJFHSA-N 334.444 4.970 0 1 EJAF C[C@H](OCc1ccncc1)c1ncc(-c2ccc3ccccc3c2)[nH]1 1911573587 UWWFVLYQFJRTNN-HNNXBMFYSA-N 329.403 4.903 0 1 EJAF CN(C)c1ccc(-c2c(-c3ccco3)noc2-c2ccccc2)cn1 12474247 VRUKLCFOWMVSAO-UHFFFAOYSA-N 331.375 4.730 0 3 EJAF Clc1ccc([C@@]2(Cn3ccnc3)OCc3ccccc32)c(Cl)c1 3794684 RSQAKYTWULYVRE-SFHVURJKSA-N 345.229 4.664 0 1 EJAF CCO[C@@H](C)c1cc(OC)c(C)c2c1-c1ccc(O)c(C)c1CC2 13459563 HKDMRMBNAJOLLE-AWEZNQCLSA-N 326.436 4.881 0 1 EJAF biogenic O=C(CCCCCCc1ccccc1)c1nnc(-c2ccncc2)o1 28134347 JTIUJBFECDGVGX-UHFFFAOYSA-N 335.407 4.508 0 1 EJAF C=Cc1ccc(-c2cnccc2[C@H]2SCC(=O)N2CC(C)C)cc1 28819670 GRPUZHCGDQUWQT-HXUWFJFHSA-N 338.476 4.622 0 1 EJAF Cc1cnc(-c2cnc(N[C@H]3CCCC[C@H]3C)nc2-c2ccco2)o1 82165404 FTGSSFKYYYOUNQ-DOMZBBRYSA-N 338.411 4.691 0 1 EJAF Nc1cncc(Nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1 84617007 PMMALHFQLZXMOO-UHFFFAOYSA-N 346.312 4.614 0 1 EJAF COC(=O)C1=C(C)Oc2ccc3ccccc3c2[C@@H]1c1cccs1 103232719 FMMAVXNCTZBIOE-LJQANCHMSA-N 336.412 4.873 0 1 EJAF Cc1cccc(C)c1NC(=O)[C@@H](C)NCc1ccc2ccccc2c1 169308660 YVHUKLWPYQEFNH-QGZVFWFLSA-N 332.447 4.573 0 1 EJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2c1ncc[nH]1 253870045 KSFRRPAHIDJCHM-QONZTIIKSA-N 340.511 4.817 0 1 EJAF COc1cc(OC)c2[nH]c(-c3cccc(-c4ccsc4)c3)nc2c1 587027244 SCOMZHYRPDKRGC-UHFFFAOYSA-N 336.416 4.976 0 1 EJAF Cc1c(F)ccc2nc(-c3ccccc3OCc3cscn3)[nH]c12 587029314 NYUCAHTYNMNQNQ-UHFFFAOYSA-N 339.395 4.713 0 1 EJAF Cc1cc(Br)c(-c2nc3cc(C)c(F)cc3[nH]2)cc1F 587137754 JKYRMISANWGHRR-UHFFFAOYSA-N 337.167 4.887 0 1 EJAF Cc1cc2nc(C[C@H](N)c3cccc4ccccc34)[nH]c2cc1Cl 587259265 RUXVNUQNDDICBY-KRWDZBQOSA-N 335.838 4.920 0 1 EJAF C[C@@H]1CCC[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587352697 NLQLVNKYCQINNZ-DYHNYNMBSA-N 340.394 4.839 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cn(C)c3cc(C)ccc13)CC2=O 587477033 SSICRBFVZCUXGR-OAQYLSRUSA-N 349.430 4.851 0 1 EJAF CC[C@@]1(c2cccc(OC)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587527154 VLMMNOKAHRQKCB-QFIPXVFZSA-N 336.431 4.845 0 1 EJAF CCc1nc(C)c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)s1 587533097 UGLPUZQPBBEYSK-HXUWFJFHSA-N 341.476 4.773 0 1 EJAF CC(C)c1ncc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1 587534195 BOVOEANDXSCPOJ-INIZCTEOSA-N 327.449 4.852 0 1 EJAF Cc1ccc2c(c1)[C@@]1(CCCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587535758 NSHPYTIFNRSHIF-HSZRJFAPSA-N 348.442 4.907 0 1 EJAF CCCOc1cccc(Cc2nc3ccc(Br)cc3[nH]2)c1 587570142 UTPNCZYMGBIVPF-UHFFFAOYSA-N 345.240 4.705 0 1 EJAF C[C@H](c1ccccc1)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601438 FZVNBIMEPUOGIE-JSVDNDDVSA-N 346.382 4.526 0 1 EJAF C[C@H]1C[C@@]2(CC[C@H]1C)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587604039 QOQAUMFSDXIWET-PKEAVRCTSA-N 338.403 4.549 0 1 EJAF CC[C@@H]1CCC[C@@]2(C1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587817047 HNORFBXLUAUSKU-JKDFXYPNSA-N 340.280 4.918 0 1 EJAF CSc1ccc(-c2csc(-c3cnc4cc(C)nn4c3)n2)cc1 587924667 IBJGSQJFOKFSKB-UHFFFAOYSA-N 338.461 4.550 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2c(Cl)c(Cl)cnc2[nH]1 587928692 AYKRDHQTKIUWAY-DYZYQPBXSA-N 348.233 4.719 0 1 EJAF Cc1ccnc2c1CCN[C@H]2c1c(-c2ccccc2)cc2ccccn12 963077053 VGFPZIXFCAAOFG-JOCHJYFZSA-N 339.442 4.545 0 1 EJAF Cc1cccc(-c2cccc([C@@H]3NCCc4c(C(=O)O)cccc43)c2)c1 963131747 OEMLQAWGLPXQAQ-QFIPXVFZSA-N 343.426 4.595 0 1 EJAF O=C(O)c1cc(-c2ccc(-c3ccc(F)nc3)cc2)nc2ccccc12 1240885924 AYEGYKWTVGMEAR-UHFFFAOYSA-N 344.345 4.801 0 1 EJAF COc1cc(-c2cc(-c3ccc(F)c(Cl)c3)cnc2N)ccc1O 1857619933 HVZORRNFHPRKTQ-UHFFFAOYSA-N 344.773 4.505 0 1 EJAF Cc1cc(CCC(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1 13602484 XYJMLWQDXXLPMK-UHFFFAOYSA-N 328.408 4.942 0 1 EJAF CCCC[C@H]1Cc2cc(O)ccc2-c2c(C=O)c3ccc(O)cc3n21 13606415 YBIMTNSRPFCZCB-AWEZNQCLSA-N 335.403 4.819 0 1 EJAF CCCN(Cc1ccccc1)[C@H]1CCc2ccc3[nH]cc(C=O)c3c2C1 13741757 UERVOFQYSXXVIG-FQEVSTJZSA-N 346.474 4.750 0 1 EJAF COc1cc2c(cc1CC=C(C)C)[C@@H]1COc3cc(O)ccc3[C@H]1O2 15115216 PTLWUVYNMMFIEH-LAUBAEHRSA-N 338.403 4.519 0 1 EJAF biogenic CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)NCCO)C(C)(C)CCC1 29565627 JOSHOGBFUULHNI-OOGIHWIZSA-N 343.511 4.627 0 1 EJAF COc1c2cc(c(O)c1OC)CCCC/C=C/Cc1ccc(O)c-2c1 34094234 JKMZSGSRYKMBOO-GQCTYLIASA-N 340.419 4.607 0 1 EJAF biogenic,in-vitro COc1ccnc(Nc2ccc(Cl)c(Oc3ccc(C)cc3)c2)n1 35010638 MMPNTUVBNOZFPE-UHFFFAOYSA-N 341.798 4.983 0 1 EJAF Cc1cc2cc(N[C@H](c3ccncc3)[C@@H]3CCCCC3=O)ccc2[nH]1 66262125 FPPQMKHCLUMQNK-WIYYLYMNSA-N 333.435 4.784 0 1 EJAF CC(C)N(Cc1ccc2c(c1)C=CC(C)(C)O2)C(=O)c1cccs1 72179398 NLIDJNVQRJVJCF-UHFFFAOYSA-N 341.476 4.983 0 1 EJAF FC(F)(F)Oc1cc2nc(-c3ncccc3Cl)[nH]c2cc1Cl 587065514 RCKPYPTWZSKDAE-UHFFFAOYSA-N 348.111 4.830 0 1 EJAF COc1ccc(-c2nc3ccc(Cl)cc3[nH]2)c(C(F)(F)F)c1 587095854 XLSKCNNVICLHEX-UHFFFAOYSA-N 326.705 4.911 0 1 EJAF Cc1cc(Br)cc2nc(-c3cc4cc(N)ccc4o3)[nH]c12 587252274 VAAPJYGJSCLNKB-UHFFFAOYSA-N 342.196 4.629 0 1 EJAF O=C1C[C@@H](c2c(Cl)cncc2Cl)Oc2c1ccc1c2CCCC1 587499291 LUWGUYYPHJEGCW-INIZCTEOSA-N 348.229 4.974 0 1 EJAF Cc1cc2c(cc1C)[C@]1(CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587521893 DNSXUZDAYDPENM-QHCPKHFHSA-N 332.443 4.989 0 1 EJAF COc1ccc(C[C@H](C)c2nc3ccc(SC)cc3[nH]2)cc1OC 587925831 HYSBIHBPHGDJPE-LBPRGKRZSA-N 342.464 4.648 0 1 EJAF CCC(C)=CC(=O)O[C@@H]1c2c(C)coc2C[C@]2(O)CCC[C@@H](C)[C@@]12C 2356499977 NWHCWVQWNGWGCK-HUJKARHJSA-N 346.467 4.642 0 1 EJAF Cc1ccc(-c2cnc([C@@H](O)c3cc(Cl)cc(Cl)c3)[nH]2)cc1 61907694 MUVAFPNHERUEFL-INIZCTEOSA-N 333.218 4.774 0 3 EJAF CC(=O)N1N=C(c2ccc(Cl)cc2Cl)C[C@H]1c1ccccc1 366777 SFJHXFNZSVVYBJ-KRWDZBQOSA-N 333.218 4.691 0 1 EJAF COc1c(C(C)C)cc2c(c1O)[C@@]1(C)CCCC(C)(C)[C@H]1[C@@H](O)C2 14410885 NYUISWIGTHHXEG-NYSBEXSLSA-N 332.484 4.525 0 1 EJAF CC[C@H](c1ccc(Cl)cc1)[C@H](c1ccc(OC)cc1)n1cnnc1 28239045 POLZKOMRJUHSNX-MOPGFXCFSA-N 341.842 4.723 0 1 EJAF CCCc1c(C/C=C(\C)C/C=C/C(C)C)[nH]c(=O)c(C)c1OC(C)=O 29131115 ASOGRXIMNDVVCK-VBONDNGNSA-N 345.483 4.652 0 1 EJAF CC1(C)[C@@H](O)CC[C@]2(C)C[C@H](Cc3ccc(C(=O)O)cc3)CC[C@H]12 29391909 JDSZXNLPJSFTGA-CQSHLORDSA-N 330.468 4.531 0 1 EJAF CC[C@@H](C)Cn1c(C2CC2)nc2c(NCc3ccc(C)cc3)ncnc21 82179399 RIXWZGMYMISGBA-CQSZACIVSA-N 349.482 4.670 0 1 EJAF Cc1cnn([C@H](c2ccc(OCc3ccc(F)cc3)cc2)C2CC2)c1 96938218 KCCRXYCFNFKKKT-NRFANRHFSA-N 336.410 4.909 0 1 EJAF Fc1ccc(O[C@H](CC2CNC2)c2ccc(Cl)c(Cl)c2)cc1 299838169 LTRGRJOIAIYRCQ-QGZVFWFLSA-N 340.225 4.862 0 1 EJAF COc1ccc2nc(-c3nc4cc(OC(C)C)ccc4[nH]3)sc2c1 587035245 OIUNUYORJBNLRG-UHFFFAOYSA-N 339.420 4.635 0 1 EJAF COc1cccc2nc([C@@H](C)CC(=O)c3ccc(Cl)cc3)[nH]c12 587070052 PBZSVICDHYNGRZ-NSHDSACASA-N 328.799 4.601 0 1 EJAF C[C@H](Oc1ccc(F)c(F)c1)c1nc2cccc(C(F)(F)F)c2[nH]1 587152132 YVHAZMYFLPWJIL-QMMMGPOBSA-N 342.267 5.000 0 1 EJAF CNc1cccc(-c2cccc(-c3nc4ccnc(Cl)c4[nH]3)c2)c1 587234208 CUVBWPKEIIOOLU-UHFFFAOYSA-N 334.810 4.987 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1c[nH]c3ccc(C)cc13)CC2=O 587480835 FPYUGADBQWYEJS-FQEVSTJZSA-N 335.403 4.841 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1C)(C1CC1)CC2=O 587491250 VEDDCMYTQSISLB-JOCHJYFZSA-N 336.431 4.924 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1sc(CC)nc1C)CC2=O 587493936 JKNHNRHDPYPUMB-IBGZPJMESA-N 345.464 4.553 0 1 EJAF CCC(C)(C)c1ccc(OCc2nc3cc(Cl)cnc3[nH]2)cc1 587565023 UKTGEFPFZQIEGL-UHFFFAOYSA-N 329.831 4.878 0 1 EJAF CC(C)(C)[C@@H]1CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587601644 FBKWBSXKSCVSJE-XGHQBKJUSA-N 338.403 4.549 0 1 EJAF CC[C@H](C)c1ccc2[nH]c(-c3ccccc3)c(-n3cccnc3=O)c2c1 587644192 PJMVGIGWRQFFTG-HNNXBMFYSA-N 343.430 4.894 0 1 EJAF CC[C@H](C)C[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587814872 WMKDXYICSPFJAQ-LYOVBCGYSA-N 328.269 4.774 0 1 EJAF C[C@@H]1C[C@@H](C)CC2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587816789 DGTXMUMUSQCZCS-IJLUTSLNSA-N 340.280 4.774 0 1 EJAF CCC(CC)C[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587819769 NIWMBAXUTBZNES-QLJPJBMISA-N 328.269 4.990 0 1 EJAF O=C(OC[C@@]12C=C[C@@H](O1)c1cc3ccccc3cc12)c1ccccc1 653834514 AXQHQTBUMTZQFK-IFMALSPDSA-N 328.367 4.533 0 1 EJAF CCOc1cccc2cc([C@]3(C)NCCc4ccc(F)c(C)c43)oc12 962141275 BTLPTTXYGWLLLL-NRFANRHFSA-N 339.410 4.688 0 1 EJAF Nc1c(C(=O)c2cccs2)sc2nc(-c3cccs3)ccc12 59928 VUIORVAVLBLVHY-UHFFFAOYSA-N 342.470 4.900 0 1 EJAF CCCCCCOC[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1CCCCCCC(=O)O 100830105 ISYHYONVOYIEAJ-YRXWBPOGSA-N 340.504 4.802 0 1 EJAF Nc1ncccc1-c1noc(CCC2(c3ccccc3)CCCCC2)n1 114752633 WEIDXYQXIRCFDC-UHFFFAOYSA-N 348.450 4.549 0 1 EJAF Cc1nn(-c2ccc(Cl)cc2Cl)c2c1c(=O)oc1ccccc12 299828852 XKHJFVNZEYEZPJ-UHFFFAOYSA-N 345.185 4.747 0 1 EJAF O=C1c2ccccc2-c2cc(CCC(F)(F)F)nc3ccc(O)c1c23 586987327 VPUQYBDTEHLKIN-UHFFFAOYSA-N 343.304 4.647 0 1 EJAF Cc1cc2nc(-c3ccnc(Br)c3Cl)[nH]c2cc1C 587005906 YYPRZSKCUDUSAI-UHFFFAOYSA-N 336.620 4.658 0 1 EJAF Clc1c[nH]c2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)nc-2n1 587052193 YFTSFPVISRMESJ-NKWVEPMBSA-N 339.613 4.536 0 1 EJAF Clc1ccc(CN2CCC[C@@H]2c2nc3ccc(Cl)nc3[nH]2)cc1 587073599 KCXSGPCFWBQOLP-CQSZACIVSA-N 347.249 4.602 0 1 EJAF CCc1ccc2nc(-c3cn(-c4ccc(Cl)cc4)nc3C)[nH]c2c1 587075546 HTBOXTGYCJJMFM-UHFFFAOYSA-N 336.826 4.940 0 1 EJAF Fc1cc2nc(-c3ccnc(SCC(F)(F)F)c3)[nH]c2cc1F 587092691 YXYXDSNVXNGTPB-UHFFFAOYSA-N 345.296 4.558 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CC)(c1cc(F)cc(F)c1)CC2=O 587468525 VWHUKERASQUBFJ-HXUWFJFHSA-N 346.373 4.894 0 1 EJAF O=C1C[C@@H](c2cccc3ccncc23)Oc2c1ccc1c2CCCC1 587515784 RJICILUWSYUTFK-NRFANRHFSA-N 329.399 4.820 0 1 EJAF Cc1c(-c2ccc(F)cc2C(F)(F)F)[nH]c2c(C(=O)O)cccc12 587638338 XBLGFSZATQVQJG-UHFFFAOYSA-N 337.272 4.999 0 1 EJAF Fc1ccc(-c2csc(-c3ccnc(OCC4CC4)c3)n2)cc1 587923182 TWDHLESTYWWLPU-UHFFFAOYSA-N 326.396 4.800 0 1 EJAF C[C@H](Oc1ccc2ccccc2c1)c1nc2ccc(C(=O)O)cc2[nH]1 587950442 BNHWPXKBCFTIFA-LBPRGKRZSA-N 332.359 4.554 0 1 EJAF Fc1ccc2nc([C@H]3NCCc4c(Cl)cc(Cl)cc43)ccc2c1 963114206 XPOKMMFUFVWMPC-SFHVURJKSA-N 347.220 4.916 0 1 EJAF CC[C@H](C)/C=C/C=C(\C)C[C@@H](C)/C=C/C=C/[C@H]1OC(=O)C=C[C@]1(C)O 1857628964 TZKWUDHMMMXQDI-UIUNBINMSA-N 344.495 4.906 0 1 EJAF C=CC1=C(C)[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@@](C)(CCC[C@@]3(C)CO)[C@H]2CC1 2356333923 XPBOSVHDPKPTRS-BPIQYHPVSA-N 346.511 4.656 0 1 EJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CC[C@](C)(C(C)=O)C=C3CC[C@H]12 2356399835 HYTZQDLQCNZCRI-KZEVZHLLSA-N 332.484 4.698 0 1 EJAF CC[C@H](C)CC(=O)O[C@@H]1CC[C@@H]2C(=O)c3occ(C)c3C[C@@]2(C)[C@H]1C 2356662477 RQNLXNVAPCIJPG-PQLIUGDCSA-N 346.467 4.727 0 1 EJAF COc1ccc([C@@H]2Oc3ccccc3S2)cc1OC(=O)C(C)(C)C 2356720539 CMKXXOQIQQQAMK-QGZVFWFLSA-N 344.432 4.830 0 1 EJAF COc1c(C(C)C)cc2c3c1OC(=O)[C@@H]1CCC(C)(C)[C@H](CC2)[C@H]31 13302792 NRKDGGOZWKDHMW-FRFSOERESA-N 328.452 4.820 0 1 EJAF endogenous,in-man CSc1sc(C(=N)N)cc1-c1ncc(-c2ccccc2)s1 26831577 BBOOVCSXOALWHH-UHFFFAOYSA-N 331.491 4.545 0 1 EJAF CCc1n[nH]c(CC)c1CCCCOc1ccc(OC)cc1Cl 27851331 KPZNEQPPAZSVMI-UHFFFAOYSA-N 336.863 4.598 0 1 EJAF COc1ccc2c(c1)c(-c1ccc(C3CC3)cc1)nc(=O)n2C(C)C 45371430 COGOPHJRGGXFEO-UHFFFAOYSA-N 334.419 4.530 0 1 EJAF COc1ccc2[nH]c(-c3nc(-c4ccc(Cl)cc4)no3)cc2c1 64417408 STNNMTUEIAJUCC-UHFFFAOYSA-N 325.755 4.547 0 1 EJAF Oc1ccc2c(c1)sc1nc(-c3ccc(N4CCCC4)cc3)cn12 66073939 HQMZHKLTRNSAEK-UHFFFAOYSA-N 335.432 4.522 0 1 EJAF C[C@]1(O)C[C@]23CC[C@H]1C[C@@]2(C)[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1CC3 238735009 GWYVTGCQCDQIFZ-DWBADUGPSA-N 334.500 4.625 0 1 EJAF Clc1ccc(-c2cnccc2-c2nc3nccc(Cl)c3[nH]2)cc1 587074659 ZFMKALFQRUOBPS-UHFFFAOYSA-N 341.201 4.994 0 1 EJAF Cc1c(-c2cc3c4c(cccc4n2)CC3)cnn1-c1ccc(F)cc1 587214425 ZUBUABZHTGLACD-UHFFFAOYSA-N 329.378 4.634 0 1 EJAF CCc1ccc2nc([C@@H](NC(=O)OC(C)(C)C)C3CCCC3)[nH]c2c1 587225611 MYIODNMDQRFVKV-KRWDZBQOSA-N 343.471 4.881 0 1 EJAF O=C1c2ccc(O)cc2O[C@]2(CCCC[C@H]2F)[C@H]1c1ccc(F)cc1 587336423 MYCLMWJOPVXCDR-HBFSDRIKSA-N 344.357 4.541 0 1 EJAF CC[C@H](C)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354833 OVJXKJAXJNSZGJ-FOPRYUNUSA-N 328.383 4.695 0 1 EJAF Oc1nc(O)c2cc3c(nc2n1)CCCCCCCCCCCCC3 587560943 CTWXQOGZWAXDBC-UHFFFAOYSA-N 343.471 4.826 0 1 EJAF COC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2cc(F)ccc12 587635029 YMJCPFFHDOJTMB-UHFFFAOYSA-N 329.346 4.609 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCC2CC2)N1 587813178 MWJQBCAQBDGUMI-QFYYESIMSA-N 326.253 4.528 0 1 EJAF CCCCC[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587814756 VMYADFNLRBAZBD-BZNIZROVSA-N 328.269 4.918 0 1 EJAF CC/C(=C/c1nc2ccc(Br)nc2[nH]1)c1ccc(C)cc1 587965986 FKGREPGUYFJBRF-BENRWUELSA-N 342.240 4.979 0 1 EJAF COc1ccc(C)cc1[C@@H]1c2ccsc2CCN1Cc1ccco1 962699621 ACIIJUIQZVBCPL-FQEVSTJZSA-N 339.460 4.806 0 1 EJAF CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)c1ccccc1 1857570943 CNYLAOOHUMZJOL-JLHYYAGUSA-N 336.387 4.512 0 1 EJAF Fc1ccc2c(c1)CC[C@H](c1nnc(-c3cccc(Cl)c3)o1)O2 1911574099 JFAKHHWQXYJBDS-OAHLLOKOSA-N 330.746 4.595 0 1 EJAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 2159614 FDCINQSOYQUNKB-WPWXJNKXSA-N 332.484 4.530 0 1 EJAF CC(C)(C)CC(C)(C)Nc1c(-c2ccc(O)cc2)nc2cnccn12 18095731 XJEGGUFTGCEDNC-UHFFFAOYSA-N 338.455 4.729 0 1 EJAF COc1cc(NCCCCC[C@H](C)NC(C)C)c2nccc(C)c2c1 28101973 RNURPBOTZUSPRS-KRWDZBQOSA-N 343.515 4.911 0 1 EJAF Cc1cc2oc(=O)c(Cc3ccc4ccccc4c3)c(O)c2cc1C 45255186 FUHBSWJDZMHXQM-UHFFFAOYSA-N 330.383 4.859 0 1 EJAF Cc1nc(-c2cnc(NC3CCCCC3)nc2-c2ccco2)oc1C 82165374 OOXYSFRGCPDLPU-UHFFFAOYSA-N 338.411 4.753 0 1 EJAF COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3Cc4occc4[C@H](C)[C@@H]3CC[C@@H]12 95913720 CKWZZMAZBSXPHZ-WVDARTDPSA-N 330.468 4.951 0 1 EJAF biogenic,in-vitro CCCC(O)(CCC)c1ccc(OCCCN2CCCCC2)cc1 96258612 PETWWIOECLOXGN-UHFFFAOYSA-N 333.516 4.729 0 1 EJAF CC(C)N(Cc1ccccc1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1 141603366 LFGPPSFNJYTRRE-UHFFFAOYSA-N 334.423 4.519 0 1 EJAF CCCCNC[C@H](O)c1cc(-c2ccccc2)nc(-c2ccccc2)c1 169332676 XNKBLXHVVXJKNO-QHCPKHFHSA-N 346.474 4.839 0 1 EJAF O=C1c2ccc(Cl)cc2[C@@H](Cc2ccccc2)N1c1cccnc1 223951287 MNSCOHWUGXPOOI-LJQANCHMSA-N 334.806 4.679 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1cc(Cl)cc(C)c1Cl)[C@@H](C2)C3=O 587421884 NOZQYQBTCUEPHB-UGSOOPFHSA-N 349.213 4.799 0 1 EJAF CCCC[C@@H](O)[C@@]1(CCCC)CC(=O)c2ccc(O)c(CCC)c2O1 587491450 WCARWYNXGYORTD-TZIWHRDSSA-N 348.483 4.790 0 1 EJAF CC/C(=C/c1nc2cc(Br)ncc2[nH]1)c1ccc(C)cc1 587969089 YWJQPMYTKVADGZ-WQLSENKSSA-N 342.240 4.979 0 1 EJAF CC(C)(CCCOc1ccc(/C=C/c2ccncc2)cc1)C(=O)O 653778467 WADDFLSAIVQQRO-SNAWJCMRSA-N 325.408 4.522 0 1 EJAF CC[C@@]1(c2ccc(F)cn2)NCCc2cc(-c3ccccc3)ccc21 962662991 DGUPAIZZGLEGDD-JOCHJYFZSA-N 332.422 4.687 0 1 EJAF CC(C)=CCC[C@]1(C)Oc2ccc(O)cc2[C@@H]2C=C(CO)CC[C@H]21 2356861502 UJTDASRXAPQCNE-DSKINZAPSA-N 328.452 4.702 0 1 EJAF COc1cccc([C@@H](O)c2nc(-c3ccc(C)c(C)c3)cs2)c1 61903049 HXMDCMGQGYMFCT-GOSISDBHSA-N 325.433 4.517 0 3 EJAF CCCN(CCC)CCc1ccc(O)c2c1-c1ccccc1CO2 13795864 HLHQKXNSWGPQAK-UHFFFAOYSA-N 325.452 4.616 0 1 EJAF C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]23CC=CC(=O)[C@@H]2CC[C@@H]13 27563368 SQZBHYGYIMALBY-MSSFJORFSA-N 328.496 4.515 0 1 EJAF CCC[C@H]1C[C@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@H]3CC[C@]2(C)[C@H]1O 28872151 VQFPZRWSHYTWIV-ZOWAETONSA-N 344.495 4.644 0 1 EJAF c1ccc2c(C3CCN(CCCCN4CCCCC4)CC3)c[nH]c2c1 33964495 QUECJEIOYDUIOW-UHFFFAOYSA-N 339.527 4.613 0 1 EJAF C/C(=C\Cc1cc(O)ccc1O)CC[C@H]1C(C)(C)CCC[C@]1(C)O 135979921 ZQNAOKGEDATSGD-RBIHUUCMSA-N 332.484 4.944 0 1 EJAF Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C(F)F)ncc2c1 144363090 XJXYBPSMCYPSRE-UHFFFAOYSA-N 330.309 4.553 0 1 EJAF O[C@@]1(C(F)(F)F)c2ccccc2-c2c(-c3ccncc3)cccc21 144722057 RNEZTJYDSCATIT-SFHVURJKSA-N 327.305 4.527 0 1 EJAF COc1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)c(C(C)(C)C)c1 392519145 ZICSZNZJMNSILL-UHFFFAOYSA-N 326.352 4.565 0 1 EJAF Cc1c(Br)cccc1Cc1cnc2cccc3c2c1CC3 587208481 SBQNKVCFKSJENY-UHFFFAOYSA-N 338.248 4.995 0 1 EJAF Fc1ccc(Cc2cnc3cccc4c3c2CC4)cc1OC(F)F 587210213 JZTQNAGMIIVTDC-UHFFFAOYSA-N 329.321 4.665 0 1 EJAF COc1cccc(-c2cc(COC(C)=O)nc3c2oc2ccccc23)c1 587361884 ACHBVHAZHDTNDD-UHFFFAOYSA-N 347.370 4.720 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cc(C)ccc2C[C@@H]1C 587476677 ABUJCBNSGNSLNT-RCDICMHDSA-N 336.431 4.706 0 1 EJAF CCc1c(-c2cc3c(cc2N)OCCO3)[nH]c2c(C)cc(Cl)cc12 587626214 DXHUKWIIAYTWCX-UHFFFAOYSA-N 342.826 4.713 0 1 EJAF CCCOc1cccc(Cc2nc3cccc(C(F)(F)F)c3[nH]2)c1 587778504 LLMGRTDIKWPGSG-UHFFFAOYSA-N 334.341 4.961 0 1 EJAF COc1ccc([C@@H](c2ccccc2)c2nc3c(C)nc(C)cc3[nH]2)cc1 587934036 AFDXHJWASRWQCN-HXUWFJFHSA-N 343.430 4.764 0 1 EJAF Cc1ccnc2c1CCN[C@@]2(C)c1ccc(-c2ccccc2)c(F)c1 963068195 BVFVRQYJCMNXQL-QFIPXVFZSA-N 332.422 4.605 0 1 EJAF COc1ccccc1Cn1cc(CNc2cccnc2)c2ccccc21 1772580668 VVIBUUXAWIECNE-UHFFFAOYSA-N 343.430 4.705 0 1 EJAF COC(=O)C=C(CO)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)CCC[C@]12C 2356543830 YXYJONNKPOKBIN-DBXWQHBBSA-N 334.500 4.657 0 1 EJAF O=C(NC1CCCC1)c1cc(Nc2ccccc2)nc2ccccc12 221298 JOINAPYKBRMXGU-UHFFFAOYSA-N 331.419 4.651 0 1 EJAF CC(C)NC(=O)c1c(C(C)(C)C)noc1-c1cccc2ccccc12 775989 IPLOLBUFQYTCCR-UHFFFAOYSA-N 336.435 4.931 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1C[C@@H](O)C(C)=C[C@@H]21 5513516 INKUWBOHCFHXTJ-IXDOHACOSA-N 330.468 4.707 0 1 EJAF world Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)N3CCCC3)cc12 6913307 JLFHMKTXIHWNJO-UHFFFAOYSA-N 332.447 4.542 0 1 EJAF CCCc1cc(OC)cc2oc3cc(O)c(C(=O)O)c(CCC)c3c12 14718245 KAACJAMYBYVFGW-UHFFFAOYSA-N 342.391 4.903 0 1 EJAF biogenic CC(C)(C)c1cc(SCc2ccc(C(=O)O)cc2)nc(C2CC2)n1 100900655 KXPLBJGBFASUTM-UHFFFAOYSA-N 342.464 4.642 0 1 EJAF O[C@@H](c1cc(-c2ccccc2)nc(-c2ccccc2)c1)[C@H]1CCCCN1 169330430 GRABOXNVJQVTDN-OFNKIYASSA-N 344.458 4.591 0 1 EJAF Fc1cncc(Cl)c1Cc1nc2cc(Cl)c(Cl)cc2[nH]1 587176066 LIPDDLGRMALGAZ-UHFFFAOYSA-N 330.577 4.648 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(F)cc1C)CC2=O 587466106 ISGBKKKVAHKGMF-FQEVSTJZSA-N 328.383 4.673 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@H](OCC(C)C)C1(C)C 587480935 OXVXKJNAXSGRRF-NQIIRXRSSA-N 346.467 4.520 0 1 EJAF O=C1C[C@H](c2ccc3ncccc3c2)Oc2c1ccc1c2CCCC1 587522368 FATBMAXMGXFEQQ-OAQYLSRUSA-N 329.399 4.820 0 1 EJAF C[C@]1(c2nc3ccccc3o2)CC(=O)c2ccc3c(c2O1)CCCC3 587524058 JCTLFEGKBPVMRV-OAQYLSRUSA-N 333.387 4.587 0 1 EJAF Cc1cccc(OCc2nc3cccc(Br)c3[nH]2)c1C 587564522 VDCHHUSXIDERCR-UHFFFAOYSA-N 331.213 4.521 0 1 EJAF Cc1ccc(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1C 587660041 MQIZMIWVZPPGBO-UHFFFAOYSA-N 344.389 4.809 0 1 EJAF Fc1ccc2c(c1)C[C@H]1CCCN1[C@@]2(c1ccccn1)C1CCCC1 963096680 GAGPYTIPVQFQJK-KNQAVFIVSA-N 336.454 4.675 0 1 EJAF Fc1cccc(NCc2ccc(CNc3cccc(F)c3)nc2)c1 1772589895 MVPZNKOEXQWDPX-UHFFFAOYSA-N 325.362 4.584 0 1 EJAF C[C@H]1[C@H](C)[C@H](c2ccc3c(c2)COC3)O[C@H]1c1ccc2c(c1)COC2 2356377946 QLVTZLGYKYKHCT-HCIHMXRSSA-N 336.431 4.832 0 1 EJAF CC[C@H](O)[C@@H](C)CCCC=CC[C@H](O)C(C)=Cc1csc(C)n1 2356665225 YOYVHKGMPQHDRT-JVPBZIDWSA-N 337.529 4.739 0 1 EJAF CN(C)CCCC[C@@H]1C[C@@H]2c3ccccc3Cc3ccccc3N2O1 13436970 RUNAWWHMBJYHQQ-DENIHFKCSA-N 336.479 4.574 0 1 EJAF CC(=O)c1cccc(-c2ccc3c(c2)CC[C@]24CN(C)C[C@H]2CC[C@@H]34)c1 38248659 AAYGPIMYNPLWPB-NHTMILBNSA-N 345.486 4.928 0 1 EJAF O=C(c1ccc(Oc2ccccc2)cc1)c1cc2cc(O)ccc2[nH]1 66157571 YGIBFLBBITTXMT-UHFFFAOYSA-N 329.355 4.897 0 1 EJAF Cn1cccc1C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 72185661 ZVQRRIPVZBFMPM-UHFFFAOYSA-N 332.230 4.616 0 1 EJAF CCN(CC)CCC[C@@H](C)Nc1cc(-c2cc(C)ccc2C)ncn1 82161942 QOIURXMMIJGJSH-GOSISDBHSA-N 340.515 4.683 0 1 EJAF COc1cc2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c2cc1F 587084961 LKNSUTYEMREFCJ-UHFFFAOYSA-N 327.746 4.579 0 1 EJAF O=C(c1ccccc1)c1ccc2nc(-c3cc(S)ccc3F)[nH]c2c1 587142580 GEFRUCUNZIGEEK-UHFFFAOYSA-N 348.402 4.889 0 1 EJAF Fc1ccc(Br)cc1-c1cc2c3c(cccc3n1)CC2 587210064 CSAUQDOVHXEKSX-UHFFFAOYSA-N 328.184 4.902 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(OC(C)(C)C)cc1)O2 587399269 HZSOOJAGWKCWAN-OAQYLSRUSA-N 339.435 4.635 0 1 EJAF O=C1C[C@@]2(CCC[C@@H]2c2ccccn2)Oc2c1ccc1c2CCCC1 587516784 ZPCRWKPADHURCM-XMSQKQJNSA-N 333.431 4.632 0 1 EJAF O=C1C[C@@H](c2cccc3ncsc23)Oc2c1ccc1c2CCCC1 587539319 VLCJMHAGWROMBU-SFHVURJKSA-N 335.428 4.882 0 1 EJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc2c(c1)C=C2 587601455 GFHAYBGFTVIQEQ-KNQAVFIVSA-N 342.350 4.579 0 1 EJAF CCOC(=O)c1c(-c2ccccc2F)[nH]c2cc(Cl)c(F)cc12 587629402 OEDNANLJALPTBB-UHFFFAOYSA-N 335.737 4.943 0 1 EJAF CCOC(=O)Cc1c(-c2ccccn2)[nH]c2ccc([C@@H](C)CC)cc12 587642977 AISOYCFZZOAPEI-AWEZNQCLSA-N 336.435 4.849 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(C)(C)C)N1 587813963 RHQSKDQTMQJQID-MGPLVRAMSA-N 328.269 4.774 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@@H]2C2CCC2)N1 587817707 ADVMLUNLAODLGU-JUKMUDQWSA-N 338.264 4.528 0 1 EJAF c1ccc(OCCCOc2c(-c3ccccc3)nc3ccccn23)cc1 1772654123 WUTAQVPKDZGAIS-UHFFFAOYSA-N 344.414 4.849 0 1 EJAF O=C(c1ccccc1)c1ccc2nc(-c3cc4ccccc4[nH]3)[nH]c2c1 1857631039 VWLMDOICXAJOOT-UHFFFAOYSA-N 337.382 4.942 0 1 EJAF Oc1ccc(Cl)cc1-c1cncn1Cc1cc2cc(F)ccc2[nH]1 1857748514 VHSVJUKMYOSUKL-UHFFFAOYSA-N 341.773 4.578 0 1 EJAF CN[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@@]21C 2356644006 POJWJINBSWQNEL-DYDGGYCISA-N 330.560 4.501 0 1 EJAF O=C(O)Cn1c2c(c3ccccc31)CSc1ccc(Cl)cc1-2 2944872 BSWHFLCUWYDXHM-UHFFFAOYSA-N 329.808 4.652 0 3 EJAF Cc1cccc2c1CCc1ccccc1[C@@H]2OC1C[C@@H]2CC[C@H](C1)N2C 3633963 RKIQFVVDNLFUNH-BQTZMPSMSA-N 347.502 4.825 0 1 EJAF CCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)[C@H]2C1 13737420 KVLGOUWOJOAJTC-BEFAXECRSA-N 330.472 4.609 0 1 EJAF c1ccc(SC[C@]23N[C@H](Cc4ccccc42)c2ccccc23)cc1 27889847 SROJYMZCSAUAAA-YADHBBJMSA-N 329.468 4.923 0 1 EJAF C[C@H]1S[C@H](c2c(Cl)cccc2Cl)N(Cc2ccco2)C1=O 42878303 IASDIJPYOACFTH-RFAUZJTJSA-N 342.247 4.749 0 1 EJAF CCOC[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H]1N2C 84759531 VCVWXKKWDOJNIT-WVZRYYJFSA-N 328.283 4.596 0 1 EJAF in-man CCc1cc([C@@H]2[C@H](c3ccc(Cl)cc3)C[C@H]3CC[C@H]2N3C)on1 253825416 ZJSJRAMPYCUPKH-SFNKJDCFSA-N 330.859 4.624 0 1 EJAF c1ccc(-c2cc(-c3cccnc3)nc3c2COc2ccccc2-3)nc1 299826343 ZFRCMSPVYOXQCF-UHFFFAOYSA-N 337.382 4.765 0 1 EJAF Cc1ccc2c3c(c4c(nc13)-c1ncccc1C4)-c1ccccc1C2=O 587097625 RWSHNGHLJNVKGZ-UHFFFAOYSA-N 334.378 4.721 0 1 EJAF Cc1ccc2c3c(c4c(nc13)[C@@H](O)CCCCC4)-c1ccccc1C2=O 587102215 TXYPRBDMIMGBQL-SFHVURJKSA-N 343.426 4.905 0 1 EJAF Fc1cccc([C@H]2C[C@H]2c2nc3cccc(Br)c3[nH]2)c1F 587151457 HXUSSUPEXVAHKY-NXEZZACHSA-N 349.178 4.875 0 1 EJAF O=Cc1csc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1 587208497 SGWDCDZHJSBNFW-UHFFFAOYSA-N 341.391 4.987 0 1 EJAF CCC[C@@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599253 DKVUDYDSBLTAGC-LAUBAEHRSA-N 340.419 4.939 0 1 EJAF Cc1[nH]c2ccc(F)c(Cl)c2c1-c1nc(-c2ccccc2)no1 587633018 WGVNVAJSNHWXNS-UHFFFAOYSA-N 327.746 4.986 0 1 EJAF CC(C)/C=C\[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587814073 FURMZAVRTCSPAO-QOPTWUPLSA-N 326.253 4.550 0 1 EJAF C[C@H]1CCC[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)[C@@H]1C 587818424 DCUHCECYCYNLFE-SHFDMQKMSA-N 340.280 4.774 0 1 EJAF CCCC/C=C/[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587821058 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COC(=O)c1cccc2nc(-c3c(C)cccc3-c3ccccc3)[nH]c12 586878117 BUWCCEJRBLIEFP-UHFFFAOYSA-N 342.398 4.992 0 1 EJAF OCc1ccc2nc(-c3ccccc3-c3ccc(F)c(F)c3)[nH]c2c1 587145672 QEZNKNUWTBXPBM-UHFFFAOYSA-N 336.341 4.667 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(Cc1ccc(C(F)(F)F)cc1)O2 587380089 AFSIMRFPIXUMNP-GOSISDBHSA-N 349.352 4.563 0 1 EJAF COc1cccc2c1[C@]1(CCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587524901 NNAVSBHNOVFMFE-QHCPKHFHSA-N 348.442 4.771 0 1 EJAF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-c1ncccn1 587627676 HZGPZWDCJIYFJH-UHFFFAOYSA-N 345.246 4.971 0 1 EJAF CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccc(Cl)cc32)cn1 653869547 NRSVFYLPLBHSNG-UHFFFAOYSA-N 342.826 4.734 0 1 EJAF C[C@@]1(c2cccc3ncoc23)NCCc2cc(-c3ccccc3)ccc21 962665953 RUCCVFPHKYKYLW-HSZRJFAPSA-N 340.426 4.904 0 1 EJAF CC(C)[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S 1857759365 ZBDGSGHUORCIBV-MRXNPFEDSA-N 328.868 4.955 0 1 EJAF COc1cc2[nH]c(=S)nc(NCCC3=CCCCC3)c2cc1OC 429299 BEGNPKVBTGQMAE-UHFFFAOYSA-N 345.468 4.612 0 1 EJAF CCCCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 5784772 ZWOYTFHYZDNSHZ-XGTXPGHHSA-N 328.496 4.952 0 1 EJAF CC(C)=CCC/C(C)=C\CN1Cc2cccc3nc(O)n(c23)C[C@@H]1C 6495334 AEQBIUWYQVXHJN-NIFLVVHWSA-N 339.483 4.639 0 1 EJAF Cc1ccc(C)c(COC[C@H](N)C(c2ccccc2)c2ccccc2)c1 29549061 YCFJTEZSPZUZOJ-QHCPKHFHSA-N 345.486 4.979 0 1 EJAF COc1ccc2c(c1)SCc1cnn(-c3ccc(Cl)cc3)c1-2 40846483 BCJPQKVUKPKQPE-UHFFFAOYSA-N 328.824 4.807 0 1 EJAF C/C(=C\C(=O)O)CC[C@@H]1[C@H](C(=O)O)CC[C@@H]2C(C)(C)CCC[C@@]12C 238779328 FHJAUHMFXISXSW-SLVNKBTFSA-N 336.472 4.741 0 1 EJAF Clc1ccc(-c2cnccc2-c2nc3ncc(Cl)cc3[nH]2)cc1 587074209 SPZCAEKFHIWIIB-UHFFFAOYSA-N 341.201 4.994 0 1 EJAF Cc1ccc2nc(-c3cc4cnccc4nc3C(F)(F)F)[nH]c2c1 587115957 HBQWTWKWAPFTLR-UHFFFAOYSA-N 328.297 4.500 0 1 EJAF CC(C)(CCC(=O)O)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587206422 KRZVTHISIPTSSY-UHFFFAOYSA-N 345.398 4.589 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(Cl)cc1OC)CC2=O 587459810 DPYPRUNZKIQPJE-SFHVURJKSA-N 346.810 4.713 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCCC[C@@H]1c1ccoc1)CC2=O 587478043 GCAUQUCYAPPIGO-DYESRHJHSA-N 340.419 5.000 0 1 EJAF CC(C)[C@@H]1CC[C@@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587603787 PNWNELOZNYMHAP-IQVOZAENSA-N 338.403 4.549 0 1 EJAF CC1=C[C@]2(C[C@@H](C)C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587818661 SCJCLHLARGZBPN-XWCIJXRUSA-N 338.264 4.694 0 1 EJAF COc1ccc(/C=C\Cc2nc3ccc(Cl)c(C)c3[nH]2)c(OC)c1 587928997 JBRBEYVSBUYISU-PLNGDYQASA-N 342.826 4.798 0 1 EJAF CSc1nc2c(Cl)ccc(C(F)(F)F)c2c(O)c1C(C)=O 1857749799 YWZWPXFGQCHXJN-UHFFFAOYSA-N 335.734 4.537 0 1 EJAF CC1=C[C@H](CN)[C@@H](C(C)C)C[C@H]1Cc1nc2ccc(Cl)cc2[nH]1 2356287037 WVLVKNMSSHASOM-SQWLQELKSA-N 331.891 4.572 0 1 EJAF CC(=CC(=O)O)CC[C@@H]1[C@H](C(=O)O)CC[C@H]2C(C)(C)CCC[C@@]21C 2356448486 FHJAUHMFXISXSW-IHSNIMORSA-N 336.472 4.741 0 1 EJAF Cc1ccc([C@H]2c3c(n[nH]c3C(C)C)C(=O)N2c2ccccc2)cc1 199730205 GCJGUGHUZPTLMM-FQEVSTJZSA-N 331.419 4.591 0 3 EJAF C[C@H]1CN2C[C@@H](c3ccccc3)CC[C@H]2C[C@@]1(C)c1cccc(O)c1 35075160 RGXBTFPNFYCKOY-RAKJYXHLSA-N 335.491 4.938 0 1 EJAF COc1ccc([C@H]2CC(c3cccc4ccccc34)=NN2C(C)=O)cc1 66097928 YUTPRLHWKSXVGY-JOCHJYFZSA-N 344.414 4.546 0 1 EJAF COc1cccc2c(NCc3ccccc3)nc(CCC(C)C)nc12 219011662 KJGONNOBKNZEPH-UHFFFAOYSA-N 335.451 4.839 0 1 EJAF O=C1c2ccccc2-c2cc(-c3ccccc3O)nc3ccc(O)c1c23 586990476 FWODXYMRAZPJPB-UHFFFAOYSA-N 339.350 4.524 0 1 EJAF Fc1cc(F)c2[nH]c([C@@H]3CCCN3Cc3ccc(Cl)cc3)nc2c1 587074680 VDCWYZSLEVQRBD-INIZCTEOSA-N 347.796 4.832 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1cccc(F)c1)O2 587384767 OXFVOGOWHDRBCD-JOCHJYFZSA-N 347.389 4.625 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](C[C@H](C)c1cn(C)c3ccccc13)O2 587390915 OSXAFDGXNJZMNN-LSDHHAIUSA-N 348.446 4.597 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cn(C)c3cccc(C)c13)CC2=O 587474393 DENZZWYGHQVXAI-HXUWFJFHSA-N 349.430 4.851 0 1 EJAF Cc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(F)c1F 587501126 ADVPUGFHAJHRNF-QGZVFWFLSA-N 328.358 4.859 0 1 EJAF CC(C)=CCC[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600368 BCKQIICQPNVBAI-NQIIRXRSSA-N 338.403 4.859 0 1 EJAF CC1=C[C@]2(C[C@H](C)C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587819025 UERKMEZCGUXHKJ-PSTGCABASA-N 338.264 4.694 0 1 EJAF Brc1nccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c12 587965065 MZHQLOYABUJNDT-UHFFFAOYSA-N 344.256 4.560 0 1 EJAF O=[S@](Cc1ccc(Br)cc1)c1ccc2ccccc2c1 1857764390 LZAYVISYHLHHJR-HXUWFJFHSA-N 345.261 4.910 0 1 EJAF Clc1cccc(O[C@@H](c2cccnc2)[C@H]2CCCNC2)c1Cl 43015957 RILKVQPDTVTHBN-GUYCJALGSA-N 337.250 4.508 0 1 EJAF CCc1cccc2ccn(C[C@@H](O)CSc3cc(C)cc(C)c3)c12 84706225 QSHCQGQZUCCVDY-LJQANCHMSA-N 339.504 4.974 0 1 EJAF O=c1ccn(Cc2ccccc2Cl)c2cc(C(F)(F)F)ccc12 100992018 GXQNUBAXCFRWSG-UHFFFAOYSA-N 337.728 4.722 0 1 EJAF Oc1c2c(c(O)n1-c1cc(Cl)c(Cl)c(Cl)c1)CC=CC2 169724804 KCOGFQYCYKLUDK-UHFFFAOYSA-N 330.598 4.504 0 1 EJAF COC(=O)C[C@H](C)CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@@]21C 238762913 CRTWDPYMPNVZDD-CNTRQJEFSA-N 336.516 4.737 0 1 EJAF Fc1ccccc1O[C@H](CC1CNC1)c1ccc(Cl)c(Cl)c1 299837142 JFZWFXQVYNCLJA-QGZVFWFLSA-N 340.225 4.862 0 1 EJAF O=C(O)/C=C/c1ccccc1-c1nc2cc(Cl)c(Cl)cc2[nH]1 586881514 GWZHBECTHPGYPA-AATRIKPKSA-N 333.174 4.635 0 1 EJAF Brc1ccc(Br)c2[nH]c(C3=CCCC3)nc12 586885780 WNYUPSQVPNVRLT-UHFFFAOYSA-N 342.034 4.655 0 1 EJAF Clc1cc(Cl)c2[nH]c(C[C@H]3OCCc4ccsc43)nc2c1 587036757 MFWZJGSEWPAYIC-GFCCVEGCSA-N 339.247 4.788 0 1 EJAF Fc1c(F)c(F)c2[nH]c(CCc3ccccc3Cl)nc2c1F 587059692 UHLRFPIUNPUCGL-UHFFFAOYSA-N 328.696 4.558 0 1 EJAF Cc1ccnc2nc(-c3ccc4ccc(Cl)c(Cl)c4n3)[nH]c12 587083137 IDZAJXNRHQIWEP-UHFFFAOYSA-N 329.190 4.788 0 1 EJAF Nc1cccc2c1-c1nc3cccc4c3c(c1CC2)-c1ccccc1C4=O 587104347 GMMCOHYACRSQEA-UHFFFAOYSA-N 348.405 4.794 0 1 EJAF C[C@H](Oc1ccc(F)c(F)c1)c1nc2ccc(C(C)(C)C)nc2[nH]1 587150533 LOXLKBRWRBLJIP-JTQLQIEISA-N 331.366 4.674 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CCSc1ccc(F)cc1)O2 587384793 PBRJXRCPCNKIPC-LJQANCHMSA-N 345.439 4.623 0 1 EJAF CCc1cc(CC)c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(CC)c1 587404012 CBOOZHQASCPXGN-FQEVSTJZSA-N 337.463 4.971 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CCc1ccc(Cl)s1)O2 587410085 KTHQVGMRIMMUSJ-QGZVFWFLSA-N 335.856 4.649 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cccc(F)c1Cl)CC2=O 587464891 CSLHOHIRIIOPMQ-INIZCTEOSA-N 334.774 4.844 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](Cc1ccccc1)(C(C)C)CC2=O 587489734 PPJHMWRAUSXHEF-JOCHJYFZSA-N 338.447 4.947 0 1 EJAF COc1cc2c(cc1[C@H]1CC(=O)c3ccc4c(c3O1)CCCC4)CCC2 587522737 HLIRFOLHZJCUFX-JOCHJYFZSA-N 348.442 4.769 0 1 EJAF COc1cccc([C@]2(C3CC3)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587523381 IOSVEIWIGXYSRC-HSZRJFAPSA-N 348.442 4.845 0 1 EJAF Cc1c(F)ccc2c1[C@@](CCCCCC(=O)O)(C1CCCC1)NCC2 962296455 GSNKAQGCBGBBQD-OAQYLSRUSA-N 347.474 4.700 0 1 EJAF CC(=O)[C@H](C(C)(C)C)[C@]1(C)NCCc2c(Cl)cc(Cl)cc21 963110484 PVVYYKDVHHCMPE-NVXWUHKLSA-N 328.283 4.606 0 1 EJAF CCOC(=O)[C@H](C)Oc1ccc(-c2cc(=S)ss2)cc1 1229911621 USMJBRKJKWFWJU-VIFPVBQESA-N 326.464 4.536 0 1 EJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]4CCCO[C@]4(C)CC[C@H]32)C1 2356345631 WIXLMLSHJRVECU-VKPOMUGMSA-N 334.500 4.730 0 1 EJAF CCOc1ccccc1Nc1ncnn1-c1cccc(Cl)c1Cl 29126460 OACHEDWRAXZFKB-UHFFFAOYSA-N 349.221 4.716 0 1 EJAF Cc1cccc(OC(=O)c2ccccc2C(=O)Oc2cccc(C)c2)c1 33948568 CNZWUMLUHRMYDE-UHFFFAOYSA-N 346.382 4.742 0 1 EJAF biogenic O=C1NC[C@@H](c2ccccc2Cl)[C@@H]1c1ccc(Cl)c(Cl)c1 96929868 UUNYJDCLTZOEDK-NHYWBVRUSA-N 340.637 4.644 0 1 EJAF Cc1ccc(C2=NN(c3nc(O)cs3)[C@@H](c3ccccc3)C2)cc1 169726311 MGRJBEXEUBNOTC-QGZVFWFLSA-N 335.432 4.513 0 1 EJAF O=c1ccc2cc(-c3nc4c(Cl)cc(Cl)cc4[nH]3)ccc2o1 586916535 BDRLPLIRYSOAIW-UHFFFAOYSA-N 331.158 4.643 0 1 EJAF Clc1cc(Cl)cc(-c2cncc(-c3nc4cccnc4[nH]3)c2)c1 587072431 WKNGPRBBORCGDX-UHFFFAOYSA-N 341.201 4.994 0 1 EJAF Cc1c(F)cc(-c2nc3cccc(OC(F)(F)F)c3[nH]2)cc1F 587133277 RIGKMBQCKZLPOD-UHFFFAOYSA-N 328.240 4.715 0 1 EJAF Cc1nc2cccc3c2c(c1CCCCC(=O)O)-c1ccccc1C3=O 587207842 XHSMCEWPJBBZIQ-UHFFFAOYSA-N 345.398 4.552 0 1 EJAF CC1=CC[C@@]2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587353831 PEIVZVHGUVLJTE-CTNGQTDRSA-N 338.378 4.759 0 1 EJAF C[C@]1(c2ccc3[nH]ccc3c2)CC(=O)c2ccc3c(c2O1)CCCC3 587528138 XLFUVEBEVNXEDE-JOCHJYFZSA-N 331.415 4.927 0 1 EJAF C[C@@]1(CC2CCCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601731 GUAFLNOCNXLSPB-NQIIRXRSSA-N 338.403 4.693 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCC3(CC3)CC2)N1 587819935 XGWFHPGXXZHTHB-NSHDSACASA-N 338.264 4.672 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@]1(CCC)c1cn(CC)nc1C 963235589 XAFBOAXFPWTRBM-VGOFRKELSA-N 339.527 4.912 0 1 EJAF Cc1cc2[nH]c([C@H](O)CC(C)C)c(-c3ccccc3)c2cc1C(=O)O 1772643998 SKLJTRJMPBIHFL-GOSISDBHSA-N 337.419 4.921 0 1 EJAF O=C(O)n1nc(-c2ccccc2)cc1-c1cc2ccccc2nc1Cl 1772654355 WDBPCUWDOLNWJO-UHFFFAOYSA-N 349.777 4.945 0 1 EJAF C[C@H]1SC(c2ccc(-c3ccccc3)cc2)=N[C@H]1Cc1cnc[nH]1 1857646856 QVXAHGDCGJXOPS-KUHUBIRLSA-N 333.460 4.570 0 1 EJAF CC(=O)[C@@H]1C[C@H](O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCc1ccoc1 2356419273 MFZHFXAJYFFGAC-HZKQSDJQSA-N 332.484 4.631 0 1 EJAF COc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1 4267833 ACIBITXFBJEMDM-UHFFFAOYSA-N 347.443 4.979 0 3 EJAF Cc1cccc(CNc2nc(-c3c(C)noc3C)nc3ccccc23)c1 4267226 IWFLBVWPEBTQRU-UHFFFAOYSA-N 344.418 4.822 0 1 EJAF Cc1cc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)s1 26733212 WNCYMHVWBHYLBL-UHFFFAOYSA-N 346.448 4.933 0 1 EJAF C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)Nc1ccccn1 26943747 IIQBXRMRMZEDNV-WENABROOSA-N 340.426 4.563 0 1 EJAF O=S(=O)(Oc1c2ccccc2cc2sccc12)c1ccccc1 28826808 CECVNZTXXZXWMF-UHFFFAOYSA-N 340.425 4.822 0 1 EJAF C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2cccnc2)c2ccccc21 29123919 IWUHAHMLYVBJHY-IEOAWGNMSA-N 326.399 4.730 0 1 EJAF COc1cc2c(c(OC)c1)[C@H](Cc1ccc3ccccc3c1)N(C)CC2 40568086 YSABVHRAOGSZMC-NRFANRHFSA-N 347.458 4.629 0 1 EJAF CN(C(=O)c1conc1-c1ccccc1Cl)c1ccc(Cl)cc1 45335860 BGKSZURFTXDSNL-UHFFFAOYSA-N 347.201 4.925 0 1 EJAF Cn1cc(-c2csc(-c3c[nH]c4ccccc34)n2)c2cccnc21 96285044 ZQQZYLUGLLIIFA-UHFFFAOYSA-N 330.416 4.845 0 1 EJAF CN1[C@@H]2CCC[C@@H]1[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 101024238 JBONEHVIUFEJGP-AQNXPRMDSA-N 343.417 4.696 0 1 EJAF Cc1ccc2cc([C@@H]3CC(c4ccsc4)=NN3)c(Cl)nc2c1 103213682 MOVVJDYKMPQOCF-INIZCTEOSA-N 327.840 4.697 0 1 EJAF CC(C)=CC[C@@]12CCN(C)[C@H]1N(Cc1ccccc1)c1ccccc12 195152984 HBBVMHZVPPQVSO-GOTSBHOMSA-N 332.491 4.963 0 1 EJAF CO[C@]12CC[C@@]3(C)[C@H](CC[C@@H]3[C@H](C)/C=C/CC(C)C)C1=CC(=O)O2 238763149 WZZDRLYBOFXMBP-IUZLALRLSA-N 332.484 4.877 0 1 EJAF Cc1ccc(-c2ccc(-c3nc4cc5c(cc4[nH]3)OCCO5)cc2)o1 586903015 KNQDHJINVCZANB-UHFFFAOYSA-N 332.359 4.570 0 1 EJAF COc1cc(Cl)ccc1-c1nc2cccc(C(F)(F)F)c2[nH]1 587066197 IORGAXYENAACPH-UHFFFAOYSA-N 326.705 4.911 0 1 EJAF O=C(Cc1ccc(Cl)cc1)c1nc2c(C(F)(F)F)cccc2[nH]1 587072557 RZGGPFOVEYCBKC-UHFFFAOYSA-N 338.716 4.661 0 1 EJAF Clc1ccc(-c2cnccc2-c2nc3cc4c(cc3[nH]2)OCO4)cc1 587077166 RWJLPXDMBIHABW-UHFFFAOYSA-N 349.777 4.674 0 1 EJAF Cc1ccc2c3c(cc(CCCCC(=O)O)nc13)-c1ccccc1C2=O 587100431 JXCWMTPZPJWNDP-UHFFFAOYSA-N 345.398 4.552 0 1 EJAF C[C@H]1CCCCN1Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587103912 CDFAJNWJULTWSV-HNNXBMFYSA-N 342.442 4.821 0 1 EJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)CC(=O)CC3)c1 587364719 BQNJIEDJWVLBDH-UHFFFAOYSA-N 343.382 4.714 0 1 EJAF CCOc1ccc(OCC)c(-c2nc3ccc4c(c3[nH]2)CCCC4)c1 587779237 ZIQZZCXGYCJEQU-UHFFFAOYSA-N 336.435 4.906 0 1 EJAF O=C(c1ccc2ccccc2c1)n1nc2cc1Oc1ccc(F)cc1-2 587874153 VUKRNAVCCPJQGV-UHFFFAOYSA-N 330.318 4.637 0 1 EJAF CCC[C@@H](C)[C@]1(CC)c2cc(OC)ccc2CCN1CCCOC 961314822 AVOOSJLZANYTQV-DYESRHJHSA-N 333.516 4.631 0 1 EJAF Oc1cccc([C@@H]2c3ccsc3CCN2Cc2ccco2)c1Cl 962709545 RTZUQLKRXKHNPG-SFHVURJKSA-N 345.851 4.848 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)(c2cc(OC)ccc2F)N1 962945683 JRNPMGSJFUKDTH-ASSNKEHSSA-N 338.426 4.503 0 1 EJAF CC(=O)O[C@@H]1CCc2c(ccc3cc(C(C)C)c(O)cc23)C1(C)C 2356718402 VAOOUXRVYRUSNC-HXUWFJFHSA-N 326.436 4.824 0 1 EJAF CC[C@H](C(=O)NC1CCCC1)n1c(C2CCCC2)nc2ccccc21 95605121 MFWFLVXPMIWITR-GOSISDBHSA-N 339.483 4.704 0 3 EJAF Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CC3)C2)cc1 3814733 BNJPDXSGSITYAN-UHFFFAOYSA-N 338.472 4.883 0 1 EJAF Cc1nc(N2CCCCC2)c2[nH]c(-c3ccc(Cl)cc3)cc2n1 13834953 MJKQJDLIJYSONA-UHFFFAOYSA-N 326.831 4.577 0 1 EJAF O=C(O)COc1cc2c3c(sc2c(Cl)c1Cl)CCCC3 26392179 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1 EJAF COc1ccc(C)cc1NCCCc1nc2cc(Cl)c(F)cc2[nH]1 587229092 NRQUOWZOTZGYNU-UHFFFAOYSA-N 347.821 4.717 0 1 EJAF Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3ccc(O)cc3[nH]2)c1 587240971 MOHJBOUGJYLNJP-UHFFFAOYSA-N 344.418 4.878 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C)c(Cl)cc1Cl)O2 587373403 DDVLEZREUMPWIV-MRXNPFEDSA-N 336.218 4.899 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(c1ccc4cc(C)ccc4c1)[C@@H](C2)C3=O 587445212 IUCXGMWSHZEBAV-CVDCTZTESA-N 344.410 4.820 0 1 EJAF O=C(O)c1cccc2c(C(F)(F)F)c(-c3cc(F)ccc3F)[nH]c12 587637219 FPCKDQKNYFOUFY-UHFFFAOYSA-N 341.235 4.830 0 1 EJAF CCc1ccc(C(=O)CCc2nc3cc(C)c(Cl)cc3[nH]2)cc1 587955458 KAIMSQCFJNLXBQ-UHFFFAOYSA-N 326.827 4.903 0 1 EJAF Cc1ccc([C@H]2C[C@@H](c3c(F)cccc3Cl)n3ncnc3N2)cc1 205894 IXWNZKFFKDUMOZ-CVEARBPZSA-N 342.805 4.525 0 1 EJAF COc1cc2c(cc1C(C)C)CC[C@H]1C(C)(C)CCC[C@@]21C(=O)O 13302390 JIBLKUQZATYEIK-GHTZIAJQSA-N 330.468 4.914 0 1 EJAF biogenic CN(C(=O)CNC1CCCCC1)[C@@H](c1ccccc1)C1CCCCC1 26385967 JBXRMTWBELDQPN-QFIPXVFZSA-N 342.527 4.689 0 1 EJAF C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCCC[C@H]3C)[C@@H]12 28014126 ADHSKYZRIOAFEG-UOUVBWGTSA-N 347.543 4.645 0 1 EJAF COc1ccccc1CC(=O)C[C@@H](Cc1cccc2ccccc12)OC 40937933 BBPGRVDHTOZEIH-OAQYLSRUSA-N 348.442 4.608 0 1 EJAF COc1ccc(Oc2cc(NCc3cccc(Cl)c3)ncn2)cc1 82067809 KLWLESUROJPLJP-UHFFFAOYSA-N 341.798 4.543 0 1 EJAF CCOc1cccc(-c2cc(NC[C@H](C)c3ccccc3)ncn2)c1 82162047 QRTYLYNHLYYMJT-INIZCTEOSA-N 333.435 4.758 0 1 EJAF CCOC(=O)C1=CN(Cc2ccc(C)cc2)C=C[C@@H]1c1ccccc1 103077236 GYPBHBDWVKFSNA-HXUWFJFHSA-N 333.431 4.555 0 1 EJAF Oc1ccc(-c2cc(-c3ccccn3)cc(-c3ccccc3O)n2)cc1 473135332 OCSDOKYJCWFDHQ-UHFFFAOYSA-N 340.382 4.889 0 1 EJAF CCc1oc2ccccc2c1-c1nc2ccnc(Br)c2[nH]1 586904137 ROHPGYUGCGFZIC-UHFFFAOYSA-N 342.196 4.696 0 1 EJAF CC[C@@H]1OCCC[C@H]1c1nc2ccc(SC(F)(F)F)cc2[nH]1 586910284 HOVZJWAXBQSWOK-MFKMUULPSA-N 330.375 4.847 0 1 EJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)CC[C@@H](O)C3)c1 587367119 SSZCUVIAOXDDLL-CQSZACIVSA-N 345.398 4.506 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)cc1Cl)CC2=O 587462820 QXKVTHLNSTXNTC-SFHVURJKSA-N 346.810 4.713 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](Cc1cccc(Cl)c1)CC2=O 587463262 URWIVPJGTPMLBH-AWEZNQCLSA-N 330.811 4.575 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCC)c(C)c1)CC2=O 587478526 JZIIKWZSVQANAH-FQEVSTJZSA-N 340.419 4.758 0 1 EJAF O=C1C[C@H](c2nc(Cl)ccc2Cl)Oc2c1ccc1c2CCCC1 587497083 FKJSGPHHOFBHKB-OAHLLOKOSA-N 348.229 4.974 0 1 EJAF O=C1C[C@H](c2cncc3ccccc23)Oc2c1ccc1c2CCCC1 587515262 MSIHNBQYIWVFCM-OAQYLSRUSA-N 329.399 4.820 0 1 EJAF Cc1ccc2c(c1)[C@]1(C=CO2)CC(=O)c2ccc3c(c2O1)CCCC3 587529543 BITUVRLXMCOVOQ-QFIPXVFZSA-N 332.399 4.641 0 1 EJAF Cc1c(-c2ccc(F)c(C(F)(F)F)c2)[nH]c2c(C(=O)O)cccc12 587637387 HXTPDGKOVYBTGI-UHFFFAOYSA-N 337.272 4.999 0 1 EJAF O=C(O)c1cccc2c(-c3ccc(F)cc3)c(C3CCOCC3)[nH]c12 587638419 PEPFRARZLPBESC-UHFFFAOYSA-N 339.366 4.566 0 1 EJAF CCOc1ccccc1-c1cccc(-c2nc3cncc(OC)c3[nH]2)c1 587779685 CVFLLUUENBYZHQ-UHFFFAOYSA-N 345.402 4.699 0 1 EJAF COc1ccc([C@H](c2ccccc2)c2nc3cc(Cl)cnc3[nH]2)cc1 587933469 PDHKOOSWDXJZID-SFHVURJKSA-N 349.821 4.800 0 1 EJAF CC[C@]1(Cc2nc3cc(C)c(F)cc3[nH]2)CC(=O)c2ccccc2C1 587962214 VWYPQTRZHASAJS-OAQYLSRUSA-N 336.410 4.778 0 1 EJAF Cc1c(F)ccc2c1[C@H](c1c(Cl)ncc3ccccc13)NCC2 962299518 OHLYOURHXVNIQP-GOSISDBHSA-N 326.802 4.571 0 1 EJAF Cc1c(-c2ccc(N3CCCCC3)cc2)[nH]c2cc(F)ccc2c1=O 1772619030 AOOICJROVWKQTL-UHFFFAOYSA-N 336.410 4.633 0 1 EJAF O=[S@@]1c2ccccc2SN1C(c1ccccc1)c1ccccc1 6578928 JJKCNFOMDYVOON-QHCPKHFHSA-N 337.469 4.822 0 1 EJAF Cc1cc(F)ccc1C1=Nc2c(Cl)cccc2S[C@H](C(=O)O)C1 28976841 RPMOOOLMOWNDHL-HNNXBMFYSA-N 349.814 4.857 0 1 EJAF FC(F)(F)c1ccc(SC[C@H](c2cccnc2)c2c[nH]cn2)cc1 64573959 DZWHJWIZJPROQA-OAHLLOKOSA-N 349.381 4.748 0 1 EJAF CCOC(=O)[C@H]1C(C)=Nc2ccccc2S[C@H]1c1ccc(O)cc1 101810464 QCZAXJZOOJURJJ-ROUUACIJSA-N 341.432 4.511 0 1 EJAF CC[C@H](C)C(=O)c1c(O)cc2c3c1OC(C)(C)[C@@H]1CC[C@](C)(C[C@@H]31)O2 195452501 FUOLYAMVOGPERE-ROGZAUJASA-N 344.451 4.827 0 1 EJAF Cc1cc2nc(-c3cccc(-c4csc(=N)[nH]4)c3)[nH]c2cc1Cl 587021724 PPBZJWYCXQDIIC-UHFFFAOYSA-N 340.839 4.728 0 1 EJAF CCCc1nc(-c2nc3c(C)cc(C)cc3[nH]2)nn1-c1ccccc1F 587156852 TVJBVIMNEPPLEC-UHFFFAOYSA-N 349.413 4.519 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCc3cccc(Cl)c31)CC2=O 587463022 UUCXLUODKQBEIF-HXUWFJFHSA-N 342.822 4.805 0 1 EJAF COc1ccc2c(c1)[C@]1(CCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587525577 QIZYOGOOJWUFHM-QHCPKHFHSA-N 348.442 4.771 0 1 EJAF O=C1C[C@@H](c2cc(O)c3ccoc3c2)Oc2c1ccc1c2CCCC1 587529433 CEIHHSLXSHLVGE-IBGZPJMESA-N 334.371 4.724 0 1 EJAF Cc1c(-c2ccnn2C)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587627675 HXNWZEMVJXLPDJ-UHFFFAOYSA-N 347.262 4.914 0 1 EJAF CCOc1ccc(OCC)c(-c2nc3cc(Cl)c(F)cc3[nH]2)c1 587778547 OYQAAWILSNFGBH-UHFFFAOYSA-N 334.778 4.820 0 1 EJAF COc1ccc2c(c1)CCC=C2Cc1nc2cc(F)c(F)c(F)c2[nH]1 587934009 DYVGZRBFUPGSHT-UHFFFAOYSA-N 344.336 4.561 0 1 EJAF COc1ccc(-c2cccc(-c3nc4cc5cn[nH]c5cc4[nH]3)c2)cc1 587934976 JRGBBWQEJFYJLT-UHFFFAOYSA-N 340.386 4.782 0 1 EJAF COc1ccc2c(c1)C[C@H](c1nc3cccc(C(F)(F)F)c3[nH]1)CC2 587938242 RQLICABXUKEATR-GFCCVEGCSA-N 346.352 4.863 0 1 EJAF CCCCOc1ccc([C@@]2(C)NCCc3c2sc(C)c3C)cc1 963018127 DWRHFHWGUPPWEX-HXUWFJFHSA-N 329.509 4.953 0 1 EJAF Cc1ccc(C(c2ccc(C)cc2)[S@@](=O)Cc2cscn2)cc1 1857538800 JFWRZKJZKWCNBI-QHCPKHFHSA-N 341.501 4.798 0 1 EJAF C=Cc1c(OC)cc(/C=C/c2cc(OC)cc(OC)c2)cc1OC 1857547683 KHWDHGABYMQTAL-BQYQJAHWSA-N 326.392 4.534 0 1 EJAF CO[C@]1(C)CCC=C(C)CCC2=C(C)CO[C@H]2C=C(C)CC[C@@H]1O 2356422998 LRMBVPPNMSRMSA-PCCBWWKXSA-N 334.500 4.715 0 1 EJAF Cc1cc(Oc2cnn(C(C)(C)C)c(=O)c2Cl)cc(C(C)C)c1 384921 HSQAXTWKKNFOHA-UHFFFAOYSA-N 334.847 4.876 0 3 EJAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]23CC(=O)CC[C@H]2CC[C@@H]13 13558970 XYXJJUWFVNMXOC-QNXFWJTGSA-N 330.512 4.739 0 1 EJAF Cc1c(C(=O)c2ccccn2)oc2cc(-c3ccccc3)cc(O)c12 27522296 WDSLGQZBOCJREJ-UHFFFAOYSA-N 329.355 4.740 0 1 EJAF C[C@H](Nc1cc(NCCOc2ccccc2)ccn1)c1ccccc1 28378556 ORADPMSKGBVFBM-KRWDZBQOSA-N 333.435 4.746 0 1 EJAF CCN(C)CCCc1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1 36160948 KVECOCDDIKGEFE-UHFFFAOYSA-N 337.442 4.767 0 1 EJAF Fc1ccc(C(OC2C[C@@H]3CC[C@@H](C2)O3)c2ccc(F)cc2)cc1 100878443 IBEURBQLLHBFBQ-ROUUACIJSA-N 330.374 4.781 0 1 EJAF COC(C)(C)C1=C[C@H]2O[C@]2(C)CCC=C(C)CC[C@H]2O[C@]2(C)CC1 299806704 MHCZPWKKJRTQEQ-VURPSTOHSA-N 334.500 4.953 0 1 EJAF O=C1c2ccccc2-c2cc(-c3cccc(F)c3)nc3ccc(O)c1c23 586988726 ORMLMXCAJBOWSF-UHFFFAOYSA-N 341.341 4.958 0 1 EJAF CCOc1cc(/C=C/c2nc3ccc(F)cc3[nH]2)ccc1OC(F)F 587130721 OTPSFOLFQBCBON-XBXARRHUSA-N 348.324 4.873 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc(C3CCCCC3)s1)O2 587415240 YVHYIVJVKFMMTI-INIZCTEOSA-N 342.464 4.788 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cccc3c1CCCC3)CC2=O 587482351 NVPZXMXYVAOZAJ-NRFANRHFSA-N 336.431 4.930 0 1 EJAF CCC[C@@]1(C(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587814975 XFWQXILJRYENFL-ZBEGNZNMSA-N 328.269 4.774 0 1 EJAF COc1ccc2c(c1)[C@@]1(CCCC[C@@H]1C(=O)C(C)C)N(C(C)C)CC2 962091611 OONHHFGYPSHUFD-KNQAVFIVSA-N 343.511 4.572 0 1 EJAF Fc1ccc2c(c1)C[C@H]1CCCN1[C@H]2c1ccc(-c2nccs2)o1 963113687 ZJKYJUYMBLZHBZ-RDTXWAMCSA-N 340.423 4.652 0 1 EJAF COC(=O)c1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1 1772588573 DXVRGRVYLQRZHV-UHFFFAOYSA-N 328.371 4.684 0 1 EJAF CC[C@H](C)[C@@H]1CC[C@@H](CCC[C@@H](CO)CCCC(C)C)C(=O)O1 2356640691 NGJUXOGMXOCVHC-OKYOBFRVSA-N 326.521 4.959 0 1 EJAF CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3)CCC2)cc1 18528 MBUIIOVYVHAZOU-UHFFFAOYSA-N 332.852 4.838 0 1 EJAF O=C(O)c1ccccc1OCCC1c2ccccc2-c2ccccc21 13741275 KYRPAOQPVCPDHQ-UHFFFAOYSA-N 330.383 4.966 0 1 EJAF O=C(CCNC1CCCCC1)N[C@H](c1ccccc1)C1CCCCC1 26388604 BTKGKYBZHPQSBM-JOCHJYFZSA-N 342.527 4.737 0 1 EJAF CC1CCN(CCC[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]3C(=O)O[C@@H](C)[C@@H]32)CC1 28016604 SBNZJHZLEKUKOR-AUYGFBLUSA-N 347.543 4.503 0 1 EJAF O=C(c1ccc2ncsc2c1)N1CCC[C@H]2c3ccccc3CC[C@@H]21 96169299 PUNRQEUIOUJJLX-HKUYNNGSSA-N 348.471 4.631 0 1 EJAF CC[C@@H](C)C(=O)c1c(O)cc2c3c1OC(C)(C)[C@@H]1CC[C@@](C)(C[C@@H]31)O2 169294375 FUOLYAMVOGPERE-WPGAZNDASA-N 344.451 4.827 0 1 EJAF C1=N\c2ccccc2OCCOc2ccccc2/N=C\c2ccccc2/1 169299241 LLMHQOPAKOJAIB-MPKYGIEOSA-N 342.398 4.959 0 1 EJAF CC[C@@H](C)C[C@@H](C)/C=C\CC[C@@H](O)[C@H](Cc1ccc(O)cc1)N(C)C 238784083 KUPOHNLIXOKKCF-ARPMDUQYSA-N 347.543 4.635 0 1 EJAF Cc1ccc(Cc2c(C)nc3c(-c4ccccc4)c(C)nn3c2O)cc1 253496381 QNXFUUMFAXVIAJ-UHFFFAOYSA-N 343.430 4.618 0 1 EJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1cc[nH]n1 253637751 XUSSDKMAUSOQSK-UOICAXPBSA-N 340.511 4.817 0 1 EJAF Oc1nc(-c2nc3ccc(Sc4ccccc4)cc3[nH]2)cs1 587018562 HRDXBEJWIWOHKS-UHFFFAOYSA-N 325.418 4.543 0 1 EJAF Nc1c(F)cc(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)cc1F 587135091 SPWUZUITVXDDSM-UHFFFAOYSA-N 347.674 4.763 0 1 EJAF Fc1ccc(/C=C\c2nc3cccc(Br)c3[nH]2)c(F)c1 587149011 LNBVHRYHCDBRSN-ALCCZGGFSA-N 335.151 4.774 0 1 EJAF CC1(C)CCC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587354663 OLRBPYFUYVBPTM-RXVVDRJESA-N 340.394 4.839 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(Cl)c(Cl)c1)[C@@H](C2)C3=O 587418979 CHPZGDOQOSCKRJ-SGTLLEGYSA-N 349.213 4.665 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1ccc(C4CCCC4)s1)[C@@H](C2)C3=O 587453186 VPCUKZVHOFDLBM-XOBRGWDASA-N 340.444 4.903 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CCC)(Cc1ccco1)CC2=O 587480962 LQMDHESHZNUVDK-FQEVSTJZSA-N 328.408 4.685 0 1 EJAF O=C1C[C@H](c2cccc(C(F)(F)F)n2)Oc2c1ccc1c2CCCC1 587510908 ZDCJFTSSAHFCSC-MRXNPFEDSA-N 347.336 4.686 0 1 EJAF Cc1cc(C)cc(OCc2nc3cc(C)cc(Br)c3[nH]2)c1 587565117 WXPOWQDVBZYQHP-UHFFFAOYSA-N 345.240 4.830 0 1 EJAF Cc1ccccc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587815027 JOXFOGPBZWNPBV-KZULUSFZSA-N 348.259 4.694 0 1 EJAF CO[C@H](C)COC1CCC(c2nc3ccc(C(C)(C)C)cc3[nH]2)CC1 587952012 LFOBJBWHWVHXLN-HPUBIQBYSA-N 344.499 4.938 0 1 EJAF Clc1ccc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)c(Cl)c1 1772587786 WSUPAWGFLAOISO-UHFFFAOYSA-N 345.189 4.511 0 1 EJAF O=[S@](Cc1csc(Cl)n1)C(c1ccccc1)c1ccccc1 1857539156 AKVJDHOJAURDMF-JOCHJYFZSA-N 347.892 4.835 0 1 EJAF CCCCCn1c(=O)oc2cc(C(=O)C3C(C)(C)C3(C)C)ccc21 1857604959 TVDGDOVMCZZVNQ-UHFFFAOYSA-N 329.440 4.650 0 1 EJAF CCC(=O)[C@@H](C)CCCC=CC[C@@H](O)C(C)=Cc1csc(C)n1 2356489105 JSKPINUBZQXMGD-IFXJQAMLSA-N 335.513 4.948 0 1 EJAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@@H]4[C@@H]3CC[C@@]2(C)C1 2356534987 MBXPDDMFPRWSTF-UQPMZEOESA-N 346.511 4.920 0 1 EJAF CCCC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1 24265 CZDUJGOCEPWCNA-UHFFFAOYSA-N 346.386 4.586 0 1 EJAF in-vitro COC(=O)[C@]1(C)CCC[C@@]2(C)c3cc(O)c(C(C)C)cc3CC[C@H]12 14410694 LLPVUJKHELUZHR-SESVDKBCSA-N 330.468 4.699 0 1 EJAF biogenic COc1ccc(C(=O)Nc2ccccc2Cl)c2cc(C(C)=O)oc12 26267647 MPXKKKYXZROOTK-UHFFFAOYSA-N 343.766 4.550 0 1 EJAF CCOC(=O)[C@H](C)c1nc(-c2ccc(F)cc2)oc1-c1ccsc1 27080430 SCTHJWSCXVTDNG-LLVKDONJSA-N 345.395 4.876 0 1 EJAF CCC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(Cl)cc1 40847432 UGBVKFVGFGVNCF-KRWDZBQOSA-N 330.790 4.567 0 1 EJAF COc1ccc(Cn2nc(C)cc2/C=C/c2c(F)cccc2F)cc1 45283950 PNSDDCHNJSJNKV-DHZHZOJOSA-N 340.373 4.697 0 1 EJAF Cc1cc(/C=C2/SC(=O)NC2=O)ccc1OCCC1CCCCC1 115791171 SWMUUKZHGBZTIN-SFQUDFHCSA-N 345.464 4.668 0 1 EJAF O=C(O)c1ccc2c(c1)nc(Nc1cccc(O)c1)c1ccsc12 167746197 KSQCMXYBSDEJNQ-UHFFFAOYSA-N 336.372 4.597 0 1 EJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 253947029 FDCINQSOYQUNKB-WXFKKTHZSA-N 332.484 4.530 0 1 EJAF Brc1ccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2c1 586884935 KFPXNRLGLJGVCI-KBXCAEBGSA-N 339.236 4.697 0 1 EJAF Oc1c(-c2nc3cccc(OC(F)(F)F)c3[nH]2)ccc2c1CCCC2 586897414 DLJFWFBFJSCDOT-UHFFFAOYSA-N 348.324 4.713 0 1 EJAF Cc1nc(C)c(Cc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)s1 587011537 IGNBFTAJIXERAG-UHFFFAOYSA-N 345.777 4.899 0 1 EJAF CC[C@H](C)n1cc(Cl)c(-c2nc3nc(Cl)c(Cl)cc3[nH]2)n1 587079179 HJBSJRSWLLBDCN-LURJTMIESA-N 344.633 4.753 0 1 EJAF Fc1ccccc1-c1cccc(-c2nc3cc4c(cc3[nH]2)OCCO4)c1 587153211 NVIYUQBDMDVSJA-UHFFFAOYSA-N 346.361 4.807 0 1 EJAF Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(F)cc1F 587504331 IJSVIGDRVXIFPI-IBGZPJMESA-N 328.358 4.859 0 1 EJAF CC(C)(C)OC(=O)Nc1c(Cc2ccncc2)[nH]c2cc(F)ccc12 587636077 ZDHOUMKCJKTAAC-UHFFFAOYSA-N 341.386 4.640 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C2=CCCCC2)N1 587816452 YKEFIQAYOGAERR-DIFFPNOSSA-N 338.264 4.838 0 1 EJAF N[C@@H](N=O)c1ccc2nc(/C=C/c3cccc4ccccc34)[nH]c2c1 587969047 PSAXQHURBALEDA-BQYDLMEBSA-N 328.375 4.610 0 1 EJAF Cc1c(F)ccc2c1[C@](c1ccsc1)(c1cccc(F)c1)NCC2 962145451 MBMLKTRQRNSPRO-HXUWFJFHSA-N 341.426 4.772 0 1 EJAF C[C@@H]1C[C@]2(c3ccccc31)c1ccsc1CCN2Cc1cccnc1 962989877 ASHWPLSKMUZALR-ZHRRBRCNSA-N 346.499 4.952 0 1 EJAF CC(C)CC[C@]1(O)C(=O)Nc2ccc(Nc3ccc(Cl)cc3)cc21 1857614853 IEPAWZUWLDTNFO-LJQANCHMSA-N 344.842 4.660 0 1 EJAF Nc1cc(C(F)(F)F)nc(SCc2ccc3ccccc3c2)n1 5940400 OHJJJXKRCBKRQV-UHFFFAOYSA-N 335.354 4.523 0 1 EJAF CCCN1N=C2/C(=C/c3ccccc3)COC[C@H]2[C@H]1c1ccccc1 40670415 ZMNLNGSYAMPJST-DLZWTQKGSA-N 332.447 4.539 0 1 EJAF CC(C)CNc1nc(/C=C/c2ccccc2)cc(N(C)CC(C)C)n1 40953037 TYBSFQXAKKDNDF-VAWYXSNFSA-N 338.499 4.807 0 1 EJAF COc1ccccc1-c1ccc2ncc(-c3cccc(Cl)c3)n2n1 74386041 NTHATJRNUANEDT-UHFFFAOYSA-N 335.794 4.725 0 1 EJAF COc1ccc(Cl)cc1-c1cc(NCc2ccc(C)cc2)ncn1 82161347 GSJVLUIVEYSEDD-UHFFFAOYSA-N 339.826 4.726 0 1 EJAF CO[C@H]1OC[C@@]23CC[C@@H](C)[C@](C)(CC/C(C)=C/C(=O)O)[C@H]2CCC=C13 85693180 UTAJEJCDJVHKET-LLRXMOEMSA-N 348.483 4.559 0 1 EJAF CN1[C@@H]2CC[C@@H]1CC(=CCOC(c1ccccc1)c1ccccc1)C2 100897329 FDHDGKBELYFWPD-FGZHOGPDSA-N 333.475 4.976 0 1 EJAF Fc1cccc(F)c1C1=N[C@@H](c2ccc(Cl)cc2Cl)CO1 103283123 LATGYPXZGGDQMI-CYBMUJFWSA-N 328.145 4.790 0 1 EJAF CCOC(=O)c1ccc2nc(-c3c(C)ccc4ccccc34)[nH]c2c1 586883729 MWQHUXUETWSKGT-UHFFFAOYSA-N 330.387 4.868 0 1 EJAF Brc1cccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c12 586886733 QEJLXIXMGNQSME-FZKQIMNGSA-N 339.236 4.697 0 1 EJAF Cc1cc2nc(-c3sc(C4CC4)nc3C)[nH]c2cc1Br 587012752 ULMCNKAAMPHCSE-UHFFFAOYSA-N 348.269 4.943 0 1 EJAF C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cccc(C(=O)O)c2[nH]1 587113549 NCCUVAIPRYAHKK-JTQLQIEISA-N 348.324 4.626 0 1 EJAF CC(=O)c1ccc(-c2cc(-c3nc4cnccc4[nH]3)ccc2F)cc1 587139701 QULUQJDRKUOHJV-UHFFFAOYSA-N 331.350 4.634 0 1 EJAF Cc1cc2nc([C@@H](NC(=O)OC(C)(C)C)C3CCCC3)[nH]c2cc1F 587227258 XSHZNDJDQRWJLV-INIZCTEOSA-N 347.434 4.766 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1ccc(-c4ccsc4)cc1)[C@@H](C2)C3=O 587453604 RLQILHWXCHZBFV-UWJYYQICSA-N 348.423 4.912 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](Cc1cccc(Cl)c1)CC2=O 587463263 URWIVPJGTPMLBH-CQSZACIVSA-N 330.811 4.575 0 1 EJAF O=C1C[C@H](c2c(Cl)cncc2Cl)Oc2c1ccc1c2CCCC1 587499292 LUWGUYYPHJEGCW-MRXNPFEDSA-N 348.229 4.974 0 1 EJAF O=C1C[C@H](c2c(F)ccc(F)c2F)Oc2c1ccc1c2CCCC1 587506827 PQZNORBCGMGAFH-MRXNPFEDSA-N 332.321 4.689 0 1 EJAF C[C@@]1(c2cccc(F)c2F)CC(=O)c2ccc3c(c2O1)CCCC3 587508051 XZTOVWVGAPZYSM-FQEVSTJZSA-N 328.358 4.724 0 1 EJAF Cn1ccc2cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)ccc21 587514086 FKDNINILUWKEFY-OAQYLSRUSA-N 331.415 4.764 0 1 EJAF CC1(C)Cc2cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)ccc2O1 587535497 KFAOIJXJAZIZJD-NRFANRHFSA-N 348.442 4.985 0 1 EJAF CCCC[C@H](CC)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603189 NOOIGANSMDLXDR-HLLQZAQXSA-N 340.419 4.939 0 1 EJAF Cc1csc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)c1Cl 587876242 MTCCQMLNGYXIAI-UHFFFAOYSA-N 334.759 4.507 0 1 EJAF Cc1ccc(-c2csc(C[C@@H](C)NC(=O)OC(C)(C)C)n2)cc1C 587920456 HYKZAQWFBBHLGQ-CQSZACIVSA-N 346.496 4.883 0 1 EJAF Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4ccc(O)cc4C)cc32)[nH]1 653672874 PORUUTPXUHEVQF-ODLFYWEKSA-N 344.414 4.805 0 1 EJAF Fc1cccc2c1CCN([C@@H]1CCSC1)[C@]21C=C(Cl)CCC1 962703144 HVMKYQWYRZXMGZ-RDTXWAMCSA-N 337.891 4.691 0 1 EJAF CC[P@@](=O)(OC)c1ccc2nc(/C=C/c3ccccc3)oc2c1 1911584806 PBOQZQWAMSPJQX-JYLQPTBZSA-N 327.320 4.568 0 1 EJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CC[C@@](C)(C(C)=O)C=C3CC[C@H]12 2356399834 HYTZQDLQCNZCRI-CXUGJCBMSA-N 332.484 4.698 0 1 EJAF COc1cc(C=Cc2cc(OC)c3c(c2)OC(C)(C)C=C3)ccc1O 2356431693 AVURBDQHFAMVEO-UHFFFAOYSA-N 338.403 4.764 0 1 EJAF CSc1nc(-c2cc3c(c(SC)n2)CCC3)cc2c1CCC2 13223376 ZPFIBNFIUVWPGD-UHFFFAOYSA-N 328.506 4.565 0 1 EJAF COc1cc2c(c(OC)c1C(C)C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@@]21C 13302548 JIACKIXQFVBLBK-SPEDKVCISA-N 346.511 4.828 0 1 EJAF biogenic COc1cc2c(c(O)c1C(C)C)CC[C@H]1C(C)(C)C(=O)CC[C@@]21C 13480926 MODWZDLGDIQILP-KKSFZXQISA-N 330.468 4.733 0 1 EJAF biogenic CCCN(CCc1cccs1)[C@H]1CCc2ccc(OC)cc2C1 13759805 OWXFTDUHWKXJTL-SFHVURJKSA-N 329.509 4.569 0 1 EJAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@@H]2Cc1cc(O)ccc1O 14886624 ZXQLWSVBDXTOCU-IZZBFERCSA-N 332.484 4.634 0 1 EJAF CN(C)C1CCC2(CC1)O[C@H](c1ccc(F)cc1)c1ccccc12 27708395 KUOVTWGERDLEKI-TWMPVWRBSA-N 325.427 4.645 0 1 EJAF c1ccc(CO[C@@H](Cn2cnc3ccccc32)c2ccccc2)cc1 28821348 GWNJTBHGDUZTEE-QFIPXVFZSA-N 328.415 4.994 0 1 EJAF CCCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1 28825623 XORHKQBNMFEJKZ-UHFFFAOYSA-N 338.160 4.936 0 1 EJAF CC1(C)C(C(=O)c2cn(C[C@H]3CCOC3)c3ccccc23)C1(C)C 45256804 RKJJVEGZZUFFPU-CQSZACIVSA-N 325.452 4.543 0 1 EJAF CN1[C@H]2CC[C@@H]1C[C@@H](O[C@H](c1ccccc1)c1ccc(F)cc1)C2 100834273 UZEZLUPDWQLMSD-PLACYPQZSA-N 325.427 4.557 0 1 EJAF Cc1nc2ccc(Cl)cc2n2c(-c3ccccc3Cl)nnc12 103257164 ZDOSWEGEZXKDLA-UHFFFAOYSA-N 329.190 4.560 0 1 EJAF CC[C@H](c1ccccc1)[C@H]1C(=O)C[C@@](CC)(c2ccccc2)OC1=O 147880511 YHXHGOWELPMLIY-CBQOVEMMSA-N 336.431 4.618 0 1 EJAF COc1ccc(C2CC2)cc1-c1ccnc2[nH]c([C@H]3CCCNC3)cc12 226068714 IMRVVISXZMUWAX-INIZCTEOSA-N 347.462 4.583 0 1 EJAF CCC(=O)N[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13CC(=O)[C@@](C)(CC[C@@H]21)C3 299858841 HCDADFIPBBLLAR-RHSMJXSCSA-N 345.527 4.637 0 1 EJAF CCOC(=O)c1sc(Nc2ccc(C)c(F)c2)nc1C(C)(C)C 299859251 FPYODRNFNAOFSL-UHFFFAOYSA-N 336.432 4.808 0 1 EJAF CCCCc1cc(=O)oc2cc(OCc3nc4ccccc4[nH]3)ccc12 586919184 WUXFHBNMSOYRJS-UHFFFAOYSA-N 348.402 4.591 0 1 EJAF COc1ccc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2n1 587052144 WZMNAMJJJGVTRB-IUCAKERBSA-N 334.206 4.544 0 1 EJAF COc1cc2[nH]c(-c3cc(-c4cccc(Cl)c4)[nH]n3)nc2cc1C 587068170 JUPJMBLKFKITEN-UHFFFAOYSA-N 338.798 4.590 0 1 EJAF Clc1[nH]c2ccccc2c1-c1nc2c(Br)ccnc2[nH]1 587087110 HSOOSIBNUNWEJK-UHFFFAOYSA-N 347.603 4.522 0 1 EJAF Fc1ccc(-n2cnc3ccccc32)c(-c2nc3ccccc3[nH]2)c1 587157521 ABQNWLAQFMYTDP-UHFFFAOYSA-N 328.350 4.708 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(OC3CCCC3)c1)O2 587403855 SGEDJAXFTOTRLX-FQEVSTJZSA-N 337.419 4.605 0 1 EJAF CCCC[C@H]1Cc2ccccc2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587446943 ITWAMZBYIAXPTN-XKDCRVNJSA-N 348.442 4.701 0 1 EJAF COc1cc2c3c(c1)O[C@]1(CCC[C@@H](C(C)(C)C)CC1)[C@@H](C2)C3=O 587447243 OHRHGMRKJKJHAW-ZJTDPSCFSA-N 328.452 4.808 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(Cl)cc1F)CC2=O 587465618 FUDSJRCHORYOLV-QGZVFWFLSA-N 334.774 4.844 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1c[nH]c3cccc(C)c13)CC2=O 587481728 HGWLJNZEIFCBBX-LJQANCHMSA-N 335.403 4.841 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC2CCC2)N1 587814280 GMIPPAAYJJCVCT-HWPZZCPQSA-N 326.253 4.528 0 1 EJAF COc1ccc(-c2cccc(-c3nc4cc(Cl)cnc4[nH]3)c2)cc1 587935501 MOPRNVIPFSWWJK-UHFFFAOYSA-N 335.794 4.954 0 1 EJAF Clc1ccc(COc2ccn3c(CC4CC4)nnc3c2Cl)cc1 1772580040 KUUBQNTYRGCVKJ-UHFFFAOYSA-N 348.233 4.568 0 1 EJAF Clc1ccc(Cn2nncc2COc2ccc3ccccc3c2)cc1 1857641357 WXAXWTOXODOAAE-UHFFFAOYSA-N 349.821 4.712 0 1 EJAF O=C1OCC(c2ccc(C(F)(F)F)cc2)=C1c1c[nH]c2ccccc12 1857771278 XVTIVHBPFQDVHK-UHFFFAOYSA-N 343.304 4.654 0 1 EJAF C[C@@H]1CC[C@]2(C)[C@H](CCCC2(C)C)[C@@]1(C)CCC1=CC(=O)O[C@@H]1O 2356790026 FADJPRMGLVUROF-BPHAVFFISA-N 334.500 4.837 0 1 EJAF CCOC(=O)c1nc(Nc2ccc(Cl)cc2C)c2ccccc2n1 106422 LCJGTMHKFYJBIS-UHFFFAOYSA-N 341.798 4.512 0 1 EJAF CN1CCCc2ccc(NC(=O)c3cccc(-c4ccccc4)c3)cc21 40567338 YQQZRUNYMSWFAM-UHFFFAOYSA-N 342.442 4.988 0 1 EJAF CO[C@@H]1C[C@H](CC[C@@]2(C)[C@H](C)CC[C@@]3(C)C(CO)=CCC[C@H]23)CO1 238735871 QJWMWEZKMZTCAP-JWPBWTMGSA-N 336.516 4.547 0 1 EJAF Oc1ccc(-c2nc(-c3ccc(Cc4ccccc4)cc3)no2)cc1 473149149 IASMFSCKZATQIH-UHFFFAOYSA-N 328.371 4.700 0 1 EJAF O=C1CCC[C@@H](c2nc3ccc(SC(F)(F)F)cc3[nH]2)CC1 586885103 XESXAIOTUWGMIR-SECBINFHSA-N 328.359 4.792 0 1 EJAF O=C1c2ccccc2-c2c(CC3CCCC3)cnc3ccc(O)c1c23 586991098 IBMSWFSTWXRAIO-UHFFFAOYSA-N 329.399 4.885 0 1 EJAF FC(F)(F)Oc1ccc2nc(CNc3ccccc3Cl)[nH]c2c1 587061805 KOLKHDRGVYOZNF-UHFFFAOYSA-N 341.720 4.727 0 1 EJAF COc1cc(Cl)ccc1-c1nc2c(Cl)c(Cl)cnc2[nH]1 587066165 GRKAWGGVGPYTIS-UHFFFAOYSA-N 328.586 4.594 0 1 EJAF Fc1cc(F)c2nc(-c3cc(-c4cccc(Cl)c4)[nH]n3)[nH]c2c1 587067958 CPRYASZIVVQNKH-UHFFFAOYSA-N 330.725 4.552 0 1 EJAF Clc1cnc(-c2cc3c4c(cccc4n2)CC3)c(Br)c1 587208753 YSUHWKNRBHASQY-UHFFFAOYSA-N 345.627 4.811 0 1 EJAF CCC(C)(C)C1CCC2(CC1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587446860 HDRUBGONSLRWNQ-JERHATOGSA-N 328.452 4.808 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(CCC(F)=C(F)F)CC2=O 587460153 HALIMXLFQZFSNQ-KRWDZBQOSA-N 328.330 4.926 0 1 EJAF CCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1C 587526507 UHNWZOCNDDVHSQ-NRFANRHFSA-N 336.431 4.979 0 1 EJAF CC1CCC2(CC1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587817596 MPLWLWUJSCSNMG-CSJGVYOVSA-N 326.253 4.528 0 1 EJAF NC(=O)N1CCc2sccc2[C@]12CC[C@@H](c1ccc(Cl)cc1)C2 962705885 HLUQTEYMXUGZBL-FZKQIMNGSA-N 346.883 4.501 0 1 EJAF CC1(C)C=CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H](O)CC[C@]21C 1772640864 FAADRZJYAMPNQC-CLIKDFRBSA-N 332.528 4.553 0 1 EJAF Cc1cccc(Cl)c1NC(=O)c1cc(-c2ccsc2)cnc1N 1857571692 HLONRSMFKTWXRQ-UHFFFAOYSA-N 343.839 4.606 0 1 EJAF CC[P@@](=O)(OC)c1ccc2oc(-c3ccc(Cl)s3)nc2c1 1911575436 HPWWXYHQYKBXBI-HXUWFJFHSA-N 341.756 4.779 0 1 EJAF CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CCc1ccc(F)cc1 36386666 HCXMEOJYOSXYAZ-FQEVSTJZSA-N 339.458 4.567 0 3 EJAF Cc1cccc(C)c1Nc1ncc(-c2ccc(F)cc2)n2cncc12 28642301 LUYOTNZFWPQNII-UHFFFAOYSA-N 332.382 4.896 0 1 EJAF O=C(OCCN1CCCC1)N1c2ccccc2Sc2ccccc21 40934869 CJGNMVAAMQAWEF-UHFFFAOYSA-N 340.448 4.522 0 1 EJAF c1ccc(Cc2nc3ccccc3n3c(-c4ccccc4)nnc23)cc1 64539403 UJVXUHMTVCXBEU-UHFFFAOYSA-N 336.398 4.535 0 1 EJAF CSc1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 72106999 WNSQAICXPBXQBQ-UHFFFAOYSA-N 344.439 4.775 0 1 EJAF CC(C)c1ccc(NC(=O)O[C@@H](Cn2ccnc2)c2ccccc2)cc1 73198699 UAMLLUSTMNUUQK-FQEVSTJZSA-N 349.434 4.997 0 1 EJAF COc1ccc(Oc2cc(NCc3ccccc3Cl)ncn2)cc1 82068274 PGVWCQSUKCIFPV-UHFFFAOYSA-N 341.798 4.543 0 1 EJAF FC(F)(F)Oc1cc(Br)c2[nH]c(C3=CCCC3)nc2c1 586886108 ZSEXAAIQVHUOPN-UHFFFAOYSA-N 347.134 4.791 0 1 EJAF Cc1cccc2nc(-c3ccoc3COc3ccc(C=O)cc3)[nH]c12 586901146 PDIJABFWJNGRBV-UHFFFAOYSA-N 332.359 4.523 0 1 EJAF C[C@H](O)c1ncc(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)s1 587022702 VIZQHKDRGXUAKF-NSHDSACASA-N 337.404 4.532 0 1 EJAF Cc1cc(F)c2[nH]c(-c3cc(NC(=O)C(C)C)ccc3Cl)nc2c1 587051034 OEJCQROOSGDESC-UHFFFAOYSA-N 345.805 4.925 0 1 EJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3c(Cl)nc(Cl)cc3[nH]2)n1 587079269 IGWKYWKNAKEANE-ZCFIWIBFSA-N 344.633 4.753 0 1 EJAF Cc1ccc2c3c(c4c(nc13)[C@]1(C)C[C@@H]1CC4)-c1ccccc1C2=O 587100597 LSNHLGIHGGKWCX-ZAMGYDSWSA-N 325.411 4.978 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccccc1)(c1cccs1)O2 587411049 AQWJDUQHTPTKFO-NRFANRHFSA-N 349.455 4.742 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1c(F)cccc1Cl)CC2=O 587464799 ADHQJWIYKXLEQE-MRXNPFEDSA-N 334.774 4.844 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(C)cc1F)CC2=O 587467430 SCWXZIAGPSAJAL-FQEVSTJZSA-N 328.383 4.673 0 1 EJAF C[C@H](Oc1ccccc1)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587524425 QMSTVRAABBGCNA-NYHFZMIOSA-N 336.431 4.757 0 1 EJAF CCC[C@@]1(C(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587809853 BKLZRIOXZSHIDJ-ZBEGNZNMSA-N 328.269 4.774 0 1 EJAF CC[C@@H]1CCC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587822648 LUKSNGWZLWCBME-IETSOEAISA-N 326.253 4.528 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@@]1(C)CCCCCCC(=O)O 963242363 PLWKEJXRNSIPSV-DYESRHJHSA-N 331.500 4.984 0 1 EJAF COc1ccc2oc(=O)cc(-c3ccc(C(F)(F)F)c(F)c3)c2c1 1772604265 OFEZOVWQXIBUFY-UHFFFAOYSA-N 338.256 4.627 0 1 EJAF Cc1cc(Nc2cc(Cl)cc(-c3ccc(F)cc3)c2)nc(N)n1 1772617336 KCGSUEQUOXFNIO-UHFFFAOYSA-N 328.778 4.570 0 1 EJAF CC1=C(Cc2nn[nH]n2)c2ccccc2/C1=C\c1ccc(C(C)C)cc1 1857591358 YPTVOCRIFWPMHJ-NDENLUEZSA-N 342.446 4.894 0 1 EJAF CC(C)c1cccc(-c2nc3c(NCc4ccccn4)nccc3[nH]2)c1 74386503 SFHNKXOSHPKBEM-UHFFFAOYSA-N 343.434 4.755 0 3 EJAF CCn1c2ccccc2c2nnc(N)c(-c3ccc(C(C)C)cc3)c21 13580566 UHLCKMZBVHYPJK-UHFFFAOYSA-N 330.435 4.977 0 1 EJAF C[C@@H](CCC(=O)O)Cc1ccc(OCc2ccc3ccccc3n2)cc1 26675531 SKSJZDXAOCSVRB-INIZCTEOSA-N 349.430 4.857 0 1 EJAF CC(=O)c1cccc(-c2cc(NC[C@H](C)c3ccccc3)ncn2)c1 82162129 GYHYDEDCNDGNEH-HNNXBMFYSA-N 331.419 4.562 0 1 EJAF O=C(CCC1CCCCC1)Nc1nn2cccnc2c1-c1ccccc1 166809011 AZWROVVCAPQGTH-UHFFFAOYSA-N 348.450 4.695 0 1 EJAF CCc1nc2cc(Cl)cnc2n1CCCCOc1ccccc1 473247115 AGOWYJBSKSWCDA-UHFFFAOYSA-N 329.831 4.506 0 1 EJAF Cc1cccc2nc(C(C)(C)Oc3ccc(Br)cc3)[nH]c12 586994832 AJRBYYJEUFLVRW-UHFFFAOYSA-N 345.240 4.948 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCc3c1ccc(Cl)c3Cl)O2 587379706 KELKQJIVMILLIZ-SFHVURJKSA-N 348.229 4.691 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](C1CCC(c3ccccc3)CC1)O2 587407162 YDJDYZMLBWFHOR-MYKUNDNFSA-N 335.447 4.885 0 1 EJAF CCOc1cc(F)ccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587506412 RZWDIJNSQYPSIP-HXUWFJFHSA-N 340.394 4.810 0 1 EJAF O=C1C[C@@]2(CCc3cc(F)c(F)cc32)Oc2c1ccc1c2CCCC1 587507374 MJHRUGCUCJQPDZ-OAQYLSRUSA-N 340.369 4.651 0 1 EJAF CCc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC 587528063 YYKRKGPEFXPZKC-NRFANRHFSA-N 336.431 4.843 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2nccc3ccccc23)N1 962956938 NOUDJTRAIRLZTF-NYHFZMIOSA-N 327.431 4.730 0 1 EJAF c1csc(-c2cn3c(-c4ccc5ncccc5c4)cnc3cn2)c1 1857583384 BUIGVMZPQDPTIL-UHFFFAOYSA-N 328.400 4.673 0 1 EJAF CO[C@@H]1OC[C@]23CC[C@H](C)[C@@](C)(CCC(C)=CC(=O)O)[C@H]2CCC=C13 2356510304 UTAJEJCDJVHKET-FTYIMXBMSA-N 348.483 4.559 0 1 EJAF C[C@H]1CC2=C(C(=O)O1)[C@H](c1ccc(Cl)cc1)Nc1ccccc1N2 8684980 GKYVEAGTYREMPE-VOJFVSQTSA-N 340.810 4.508 0 3 EJAF Cc1ccc([C@@H](O)c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)c(C)c1 61898146 WNHJDVQHECONLX-QGZVFWFLSA-N 346.352 4.794 0 3 EJAF CSc1ccc(CN2CC[C@](C)(Oc3ccccc3C)C2)cc1 61903380 DCSUQRGTIDUORA-FQEVSTJZSA-N 327.493 4.760 0 3 EJAF Cc1ccc(-n2cc(-c3ccccc3)n(-c3ccccc3)c2=O)cc1 359239 OKJPYGHGUSRJRZ-UHFFFAOYSA-N 326.399 4.604 0 1 EJAF CC(=O)OC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3[C@@H](O)C[C@H]21 13302282 KAXMIYHTLHCMHE-MYGLTJDJSA-N 344.495 4.874 0 1 EJAF biogenic CN1CCC(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)CC1 13731865 IHIIELROGFZCBS-UHFFFAOYSA-N 329.447 4.661 0 1 EJAF COc1c(-c2ccsc2)c(SCCN(C)C)nc2ccccc12 26376153 NGCURTNSSNXXSE-UHFFFAOYSA-N 344.505 4.626 0 1 EJAF CCCNc1nc(Nc2ccc(Cl)cc2)c2nc(C(C)C)[nH]c2n1 26724811 GNPVEPKPNLXABB-UHFFFAOYSA-N 344.850 4.695 0 1 EJAF CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CO)cc21 28571474 WPEZYNICVOURFR-UGSOOPFHSA-N 336.262 4.672 0 1 EJAF O=C(c1ccc(-c2ccccc2)cc1)c1cccc(Cn2ccnc2)c1 28709476 JSNWARNGWCBUGX-UHFFFAOYSA-N 338.410 4.829 0 1 EJAF C[n+]1ccccc1/C=C/c1ccc(-c2ccc(Br)cc2)o1 40865513 YVYBIVBFUYIQAZ-MDZDMXLPSA-N 341.228 4.704 0 1 EJAF c1ccc(COC[C@H]2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1 45348625 WPMDUWWKHBVKST-HXUWFJFHSA-N 341.414 4.913 0 1 EJAF Cc1ccc(CN2COc3ccc4c5ccccc5n(C)c4c3C2)cc1 49808439 DIUWLZWRNCVKKU-UHFFFAOYSA-N 342.442 4.992 0 1 EJAF COc1ccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)cc1OC 103225127 PTKRZXHHLCHSFE-UHFFFAOYSA-N 330.387 4.914 0 1 EJAF c1cc(N[C@@H]2CCN(Cc3ccc(C4CC4)cc3)C2)c2ccncc2c1 114332128 LMORZGYOIOJSPZ-OAQYLSRUSA-N 343.474 4.799 0 1 EJAF CCc1nn(Cc2c(Cl)cccc2Cl)c2cc(C(=O)O)ccc12 205654068 OXTVESNPFZCAKO-UHFFFAOYSA-N 349.217 4.652 0 1 EJAF CC1(C)OC(=O)CC[C@]23C[C@]24CC[C@]2(C)C(=O)CC[C@@]2(C)[C@@H]4CC[C@@H]13 238755498 UHWGEBWMTHODHT-CYKJOMKPSA-N 344.495 4.674 0 1 EJAF O=C(CCCCN1CCCCC1)Nc1ccc(-c2ccccc2)cc1 299862973 OEWJVYHSFOFDFG-UHFFFAOYSA-N 336.479 4.948 0 1 EJAF FC(F)(F)Oc1cccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c12 586885843 OCBGBTMCHWJRCH-ACJLOTCBSA-N 344.336 4.833 0 1 EJAF C[C@H](SCc1ccccc1)c1nc2cc(Br)cnc2[nH]1 586963841 QOBWLYQMLDZTFK-JTQLQIEISA-N 348.269 4.715 0 1 EJAF Cc1cc(Br)ccc1OCc1nc2c(C)ccc(C)c2[nH]1 586980930 HIUABRNIXFXJBN-UHFFFAOYSA-N 345.240 4.830 0 1 EJAF Cc1nccc2[nH]c(-c3csc(-c4ccc(Cl)cc4)n3)nc12 587016614 ZGJJNLCCJBCPSL-UHFFFAOYSA-N 326.812 4.710 0 1 EJAF Cc1cc(Cl)cc2nc(CCCC(=O)c3ccc(Cl)cn3)[nH]c12 587082479 QSHDEVKQAKIPFJ-UHFFFAOYSA-N 348.233 4.779 0 1 EJAF C[C@H](c1nc2cc3c(cc2[nH]1)OCCO3)c1ccccc1C(F)(F)F 587098994 VOWYAZLORZFOPV-JTQLQIEISA-N 348.324 4.505 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc([C@@H]3CCCCO3)s1)O2 587409204 HEROTHHZQLAFER-JKSUJKDBSA-N 343.448 4.587 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC(C)(C)CCc3ccccc31)O2 587409508 WBIPUWQFTPFWIH-QFIPXVFZSA-N 335.447 4.800 0 1 EJAF Cc1nc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)sc1C 587536356 VFGDJOBZDNFMPL-LJQANCHMSA-N 327.449 4.519 0 1 EJAF CCOc1cc(-c2cccc(F)c2)nn1-c1cnc2ccccc2c1 587871411 GUALDXGWUDOPLK-UHFFFAOYSA-N 333.366 4.625 0 1 EJAF Cc1nn(CCc2nc(-c3ccc(F)cc3)cs2)c(C)c1Cl 587923233 WTYXFPPLRDDSJL-UHFFFAOYSA-N 335.835 4.659 0 1 EJAF COc1ccc2c(c1)[C@@H]([C@@H]1CCc3ccccc3C1)N(C(C)C)CC2 962090531 LOYIEBDPWMUCMJ-NFBKMPQASA-N 335.491 4.808 0 1 EJAF O=C(O)c1ccc(Nc2nc(-c3cc4ccccc4o3)cs2)cc1 1857593032 GBHGSOHLDOIALQ-UHFFFAOYSA-N 336.372 4.998 0 1 EJAF Cc1cccc(-c2nn3c(c2-c2ccnc(Cl)c2)CC(C)(C)C3)n1 1857773412 QGNOXRHXQGWEDA-UHFFFAOYSA-N 338.842 4.551 0 1 EJAF Cc1ccc([C@H]2Nc3c(C(=O)O)cccc3[C@H]3[C@H]4CC[C@H](C4)[C@H]23)cc1 6627441 KLQWPEILMZRYCO-WTNXQADQSA-N 333.431 4.990 0 1 EJAF S=c1[nH]c(-c2cccc(Cl)c2Cl)nn1Cc1ccccc1 13536877 XESXGVJQZWEHHU-UHFFFAOYSA-N 336.247 4.963 0 1 EJAF COc1ccc(-c2ssc(=O)c2-c2ccc(OC)cc2)cc1 45505772 HXHFMMHFTDDRIF-UHFFFAOYSA-N 330.430 4.521 0 1 EJAF in-vivo CCCNc1nc2ccc(Nc3ccccc3C(=O)O)cc2s1 58590706 HUTOTXGECVTWNT-UHFFFAOYSA-N 327.409 4.560 0 1 EJAF Cc1ccc(OCCCOc2ccc(CCC(=O)O)cc2)c(Cl)c1 71295534 BEBBFBSZPRQNMH-UHFFFAOYSA-N 348.826 4.514 0 1 EJAF O[C@](c1ccc(C(F)(F)F)cc1)(c1cccnc1)c1ccccc1F 72101499 KTIOXJOAXPXZHZ-GOSISDBHSA-N 347.311 4.524 0 1 EJAF NCCS[C@](Cc1ccccc1)(c1ccccc1)c1cccc(O)c1 84653107 SMJWIGDRUAPMSN-JOCHJYFZSA-N 349.499 4.570 0 1 EJAF COc1cc2nc([C@@H](C)SCc3ccccc3)[nH]c2cc1OC 586964124 VOAIJBLHONUGOO-GFCCVEGCSA-N 328.437 4.575 0 1 EJAF O=C(O)c1ccc2nc(/C=C\c3cccc(Cl)c3Cl)[nH]c2c1 587056191 ZSXTZBJPOGFAHU-ALCCZGGFSA-N 333.174 4.738 0 1 EJAF CCCC[C@]1(c2ccc(F)cc2)CC(=O)c2cc(C)cc(N)c2O1 587384049 JLMPWMVUERALSY-HXUWFJFHSA-N 327.399 4.767 0 1 EJAF C[C@@]1(c2cc3ccccc3cn2)CC(=O)c2ccc3c(c2O1)CCCC3 587514628 IMYKOWHIJMDVAB-QHCPKHFHSA-N 343.426 4.994 0 1 EJAF COc1cc(-c2ccccc2C(F)(F)F)nn1Cc1ccsc1 587863589 CRTMYPBYOOELFY-UHFFFAOYSA-N 338.354 4.687 0 1 EJAF Cc1cc(C)c2ccc(-n3nc4cc3Oc3ccc(F)cc3-4)nc2c1O 587874528 FFVKZINXKCMVIS-UHFFFAOYSA-N 347.349 4.655 0 1 EJAF Cc1c(F)ccc2c1[C@@H](c1c(Cl)n(C)c3ccccc13)NCC2 962145080 LSYBBMVNXYFJRP-SFHVURJKSA-N 328.818 4.514 0 1 EJAF CCCN1[C@@H](c2ccc(C3(C)COC3)cc2)c2ccccc2C[C@H]1C 963222567 BNIPQNFJWMEGGW-VGSWGCGISA-N 335.491 4.721 0 1 EJAF CCCOc1cc2c(cc1[C@H](C)c1ccc(OCC)cc1)OCO2 1585705 HXNNFWWMOWQXNB-CQSZACIVSA-N 328.408 4.755 0 1 EJAF COc1cccc(CSc2nnc(C)n3c2cc2sccc23)c1 6893839 HEMBCYHMBIVFGA-UHFFFAOYSA-N 341.461 4.553 0 1 EJAF COc1ccc(-c2ccc(C(=O)O)cc2)cc1O[C@@H]1C[C@H]2CC[C@@H]1C2 13745197 WONHLGXBIZZDTI-BOFPYLFWSA-N 338.403 4.628 0 1 EJAF O=P(O)(O)[C@H](Cc1ccc(Cl)cc1)c1cccc2ccccc12 29475510 MFRGSBVJDFOSTN-GOSISDBHSA-N 346.750 4.955 0 1 EJAF COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NC(C)C)CC[C@@H]12 45392669 PTAIDWOXJBPQKX-HIFDQRORSA-N 343.511 4.624 0 1 EJAF O=C(c1noc2ccccc12)N(C1CCCCC1)C1CCCCC1 73241991 PXIFKCZYAVDHBY-UHFFFAOYSA-N 326.440 4.935 0 1 EJAF CN(CCc1ccccc1)c1cc2c(c3c1ccn3C)[C@H]1CC[C@@H]2O1 169355393 JHDCXRRGFDEQSP-VQTJNVASSA-N 332.447 4.763 0 1 EJAF C[C@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 238745406 CXRQHQNWKUCILD-OTQSDAQSSA-N 347.587 4.956 0 1 EJAF COc1cccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)n1 587108075 YBKXZENXDSAZQH-UHFFFAOYSA-N 338.366 4.517 0 1 EJAF COc1cccc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c12 587150479 RMYMXVLJLHBWLU-IBGZPJMESA-N 347.393 4.912 0 1 EJAF CC[C@]1(C(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587356339 PZVMFIWWAJSVSN-AZUAARDMSA-N 328.383 4.695 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(C)c4ccccc14)[C@@H](C2)C3=O 587446134 UPQUHANTERFBNJ-CVDCTZTESA-N 344.410 4.820 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc3c(F)cccc3[nH]1)CC2=O 587472649 SXGBEOGLUGLIIR-LJQANCHMSA-N 339.366 4.672 0 1 EJAF C[C@]1(c2ccc3ncccc3c2)CC(=O)c2ccc3c(c2O1)CCCC3 587526241 PAVGFDZTSXWHNG-HSZRJFAPSA-N 343.426 4.994 0 1 EJAF Cc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587603713 RBMPJXYQYANQSI-DENIHFKCSA-N 346.382 4.712 0 1 EJAF CCCOc1cccc(Cc2nc3cc(Cl)c(Cl)nc3[nH]2)c1 587778478 LFJSKXACPDIRKH-UHFFFAOYSA-N 336.222 4.644 0 1 EJAF COc1ccc(-c2cccc(-c3nc4cccc(OC)c4[nH]3)c2)cc1 587934509 BORZMSMIFOXQHS-UHFFFAOYSA-N 330.387 4.914 0 1 EJAF CC[C@]1(CCCCC(=O)O)NCCc2cc(-c3ccccc3)ccc21 962671475 ROLLYPVEZHRSJX-JOCHJYFZSA-N 337.463 4.750 0 1 EJAF CC1(C)CCC[C@H]([C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)C1 962730367 NMFOAEPNGLLVGF-NUEKZKHPSA-N 339.401 4.590 0 1 EJAF Clc1ccc(-c2nnc(Cc3nc4ccc(Cl)cc4[nH]3)o2)cc1 1772630506 AORSHELSJMHDBV-UHFFFAOYSA-N 345.189 4.511 0 1 EJAF Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)Nc1ccccn1 1772655614 SNKQGGJKECFBDU-UHFFFAOYSA-N 339.398 4.858 0 1 EJAF Cc1cc(OCc2ccccc2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21 1857633577 LHUHEWUUPDYPPJ-DHUIEDIVSA-N 336.431 4.679 0 1 EJAF CC(=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3C 13643121 ZNJOGRHLYABXHD-JSVCYAOMSA-N 332.528 4.841 0 1 EJAF CN1C(=O)/C(=C\c2ccsc2)N=C(c2ccccc2)c2ccccc21 28233843 BLZAGSMIZITJHD-QGOAFFKASA-N 344.439 4.603 0 1 EJAF CCCSc1nc2nc3c(c(N)c2s1)[C@H]1CC(C)=C[C@@H](C3)C1 45262002 AAWCGROUIUANBA-MNOVXSKESA-N 331.510 4.772 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1[C@@H]2C=C(C)C[C@H]1O 95618762 DJCKLUPKZRLTPE-MDYRTPRTSA-N 330.468 4.707 0 1 EJAF world CCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)[C@@H]2C1 100736899 KVLGOUWOJOAJTC-DNVCBOLYSA-N 330.472 4.609 0 1 EJAF CSc1ccc2nc(-c3cc(Br)cc(C=O)c3)[nH]c2c1 586982487 KXJDQZIQUQSYMA-UHFFFAOYSA-N 347.237 4.527 0 1 EJAF Cc1ccc2c3c(cc([C@]4(C)CCCO4)nc13)-c1ccccc1C2=O 587100695 FDDNAJYYUJMAGX-QFIPXVFZSA-N 329.399 4.780 0 1 EJAF COc1cccc(-c2cc(CC(C)(C)O)nc3c2oc2ccccc23)c1 587366896 RLUJFWQCKNQJHQ-UHFFFAOYSA-N 347.414 4.970 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cn(C)c3cccc(C)c13)CC2=O 587474392 DENZZWYGHQVXAI-FQEVSTJZSA-N 349.430 4.851 0 1 EJAF O=C1C[C@H](c2ccc(Cl)c(O)c2)Oc2c1ccc1c2CCCC1 587508871 UNHPWLVORIGQFQ-GOSISDBHSA-N 328.795 4.631 0 1 EJAF CC(C)(C)[C@]1(Cc2ccncc2)CC(=O)c2ccc3c(c2O1)CCCC3 587515484 OOUADVKGAVNCGY-QHCPKHFHSA-N 349.474 4.953 0 1 EJAF C[C@]1(CC2CCCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601730 GUAFLNOCNXLSPB-GHTZIAJQSA-N 338.403 4.693 0 1 EJAF CC[C@@]1(C2CCCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587821548 VPILOHXTLIXNTB-GTNSWQLSSA-N 340.280 4.918 0 1 EJAF CC(C)(C)C[C@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962648929 ZADDULJFFQBYHN-UNMCSNQZSA-N 334.507 4.911 0 1 EJAF CN(c1ccc([C@@H]2NCCc3ccc(O)cc32)cc1)c1cccc(F)c1 963342683 RUDZRYDDJPTSAQ-QFIPXVFZSA-N 348.421 4.534 0 1 EJAF Cc1noc(C)c1-c1ccc2c(c1)[C@@H](c1ccccc1)N1CCCO[C@@H]21 1772651176 WGJUGSPSRXWJKZ-YADHBBJMSA-N 346.430 4.782 0 1 EJAF NC(=S)c1cccc(-c2cc(CC(CF)CF)c3[nH]ccc3c2)c1 1857579065 WIBPVBDBKIAYLQ-UHFFFAOYSA-N 344.430 4.567 0 1 EJAF CCC(C)=CC(=O)O[C@@H]1CC[C@](C)(O)[C@@H]2C=C(C(C)C)CC[C@@]12C 2356429660 DHKYJMITSSUPNB-UKAVVXHISA-N 334.500 4.798 0 1 EJAF C[C@@](O)(c1ccccc1)c1nc(-c2ccc(F)c(Cl)c2)cs1 61902823 SPMOCNCJRBQKDO-QGZVFWFLSA-N 333.815 4.858 0 3 EJAF Cc1ccc(N2C(=O)N[C@@H]3C[C@]2(C)Oc2ccc(Cl)cc23)cc1C 2498594 XRCXRMBWMXFTPJ-APWZRJJASA-N 342.826 4.726 0 1 EJAF CC[C@@H](c1ccccc1)c1cc(=O)[nH]c(SC2CCCCC2)n1 13474584 FGMXMULQDHJUFC-INIZCTEOSA-N 328.481 4.737 0 1 EJAF COc1cc(CNC(=O)CCCCCCCCC2CC2)ccc1O 13475569 UBOHJJPKDGNBBW-UHFFFAOYSA-N 333.472 4.548 0 1 EJAF CC(C)(C)c1cc(Sc2nnc(O)s2)cc(C(C)(C)C)c1O 26716438 GVKWVKDMKXSIIV-UHFFFAOYSA-N 338.498 4.696 0 1 EJAF O=C(NCc1ccc(Cl)c(Cl)c1)Nc1cccc2cnccc12 26834836 FPXVGKUJIUMJOK-UHFFFAOYSA-N 346.217 4.863 0 1 EJAF CN1CCCC/C1=C1/C(=O)N(c2cccc(Cl)c2)c2ccccc21 27518489 COUZZEPUNRDKLH-HNENSFHCSA-N 338.838 4.845 0 1 EJAF c1cc(Nc2ccc3[nH]ccc3c2)nc(Nc2ccc3[nH]ccc3c2)n1 28522831 NTGMIKGFUGUMJO-UHFFFAOYSA-N 340.390 4.926 0 1 EJAF Nc1ncc(-c2ccc(F)cc2)cc1-c1nc2ccc(Cl)cc2[nH]1 45303291 YFLTUWIQCUGQAN-UHFFFAOYSA-N 338.773 4.667 0 1 EJAF N=C(Nc1ccc(Cl)cc1)N1Cc2cccc3c2[C@H](CCC3)C1 100957485 HVEZIZLFEXLSJC-OAHLLOKOSA-N 325.843 4.622 0 1 EJAF O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1ccc(Cl)cc12 103051815 GXZAXFBHGVGWPR-RDTXWAMCSA-N 327.811 4.911 0 1 EJAF Cc1ccc(F)cc1-c1ccc2cc(NC(=O)[C@@H]3C[C@H]3C)ncc2c1 144378213 BKDVILNWHYFSDN-BFUOFWGJSA-N 334.394 4.944 0 1 EJAF O=C(c1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2)C1CCCC1 144711535 XNSPYLZNYXAEIQ-LJQANCHMSA-N 346.348 4.838 0 1 EJAF Cc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2O)c(OC(C)C)c1 299832254 LJURFDHGYAPUNO-UHFFFAOYSA-N 344.794 4.915 0 1 EJAF O=C1CCC[C@H](c2nc3ccc(SC(F)(F)F)cc3[nH]2)CC1 586885104 XESXAIOTUWGMIR-VIFPVBQESA-N 328.359 4.792 0 1 EJAF Clc1ccc2ccn(Cc3nc4ccc5ncccc5c4[nH]3)c2c1 587081283 ZCJYYDCJLOWXTD-UHFFFAOYSA-N 332.794 4.768 0 1 EJAF Cc1cnc(Cl)c2[nH]c(-c3cccc(F)c3C(F)(F)F)nc12 587097148 FROCWLUSTWBSON-UHFFFAOYSA-N 329.684 4.745 0 1 EJAF Nc1c(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)ccc2ccccc12 587254727 WNSIASXSHZCLJI-UHFFFAOYSA-N 343.308 4.864 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CCc1ccc(Cl)cc1)O2 587379514 VHXKJSBKUVQWKH-IBGZPJMESA-N 329.827 4.587 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(c1cc(C)c(C)cc1Cl)[C@@H](C2)C3=O 587422692 RGPYJQICLZOSFZ-YWZLYKJASA-N 342.822 4.628 0 1 EJAF O=C1C[C@@H](Cc2ccccc2Cl)Oc2c1ccc1c2CCCC1 587502685 DJCALEOHBWCFAE-OAHLLOKOSA-N 326.823 4.795 0 1 EJAF CC(C)COc1cccc(OCc2nc3cc(Cl)cc(F)c3[nH]2)c1 587565992 OSSMXEIOSGCCBM-UHFFFAOYSA-N 348.805 4.969 0 1 EJAF O=C(c1c(-c2ccccn2)[nH]c2cc(Cl)c(F)cc12)C(F)(F)F 587629785 HNTRQABYMDXQGF-UHFFFAOYSA-N 342.679 4.767 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(Cc3ccc(Br)cc3)n1)O2 587871720 AKBCHUGNPBPTNM-UHFFFAOYSA-N 345.171 4.606 0 1 EJAF CO[C@]1(C)C=C[C@@H](C(C)C)CC[C@](C)(CO)C(=O)CC(C)=CCC1 2356588390 SMQWSSYCOXKPKV-TYPHKJRUSA-N 336.516 4.698 0 1 EJAF CNc1nc2cnc(-c3ccccc3C)cc2n1-c1cccc(F)c1 74387453 XECFYSMFTYDDKT-UHFFFAOYSA-N 332.382 4.577 0 3 EJAF COc1c(C(C)C)cc2c3c1OC(=O)[C@]31CCCC(C)(C)[C@@H]1CC2 1633814 SRVNMMQHMRWDTR-BTYIYWSLSA-N 328.452 4.748 0 1 EJAF biogenic C[C@@H]1CCCC[C@H]1n1c(-c2ccccn2)nc2cc(C(=O)O)ccc21 13588414 FAKPTXJWURCYDX-CXAGYDPISA-N 335.407 4.548 0 1 EJAF CCc1cccc(/C=C/[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@@H]3C[C@@H]3CCCC[C@H]32)n1 13673120 BIPJMTJKFWKTPB-BLORVFSFSA-N 339.479 4.661 0 1 EJAF CCCCCCc1ccc(Cc2c(O)n[nH]c2C(F)(F)F)cc1 27313611 LASBHUGPGSEEKR-UHFFFAOYSA-N 326.362 4.848 0 1 EJAF CC(C)C1CCC(O[C@@](C)(Cc2ccc(Cl)cc2)C(=O)O)CC1 27547059 AAWHPCMLDVTUBE-KVWWFHCMSA-N 338.875 4.957 0 1 EJAF CC1(C)CCCN(C(=O)c2cccc(-c3ccc(Cl)cc3)n2)C1 29049671 HJIWYSODHVHRJE-UHFFFAOYSA-N 328.843 4.664 0 1 EJAF COc1ccc(Cc2sc(-c3ccc(Cl)cc3)nc2O)cc1 211370175 WWYUTGZPTVICCK-UHFFFAOYSA-N 331.824 4.769 0 1 EJAF CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]([C@H]5CO5)[C@@]4(C)CC[C@@H]32)C1 299845661 HDJJLEIDMKOAQL-TWGZSJHRSA-N 330.512 4.979 0 1 EJAF Cc1cc2nc(-c3ncc(NC(=O)OC(C)(C)C)s3)[nH]c2cc1C 587023661 SNGPNISEAVJMHJ-UHFFFAOYSA-N 344.440 4.650 0 1 EJAF FC(F)(F)c1cnc2[nH]c(-c3ccc4cc(Cl)ncc4c3)nc2c1 587084434 ALDGLMJYKHCAHB-UHFFFAOYSA-N 348.715 4.845 0 1 EJAF C[C@@H]1CCCCN1Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587103916 CDFAJNWJULTWSV-OAHLLOKOSA-N 342.442 4.821 0 1 EJAF Cc1ccc2c(ccc3nc([C@H](C)Oc4ccc(F)c(F)c4)[nH]c32)n1 587150636 MWUOBUYDPKLHQB-NSHDSACASA-N 339.345 4.838 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(C[C@@H](c4ccccc4)C[C@@H](C)C1)[C@@H](C2)C3=O 587447118 LREKVHPEERUXAF-JSQMQFOXSA-N 348.442 4.785 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1c[nH]c3cccc(F)c13)CC2=O 587473202 YLXTZNJVLOSUOW-GOSISDBHSA-N 339.366 4.672 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C)Cc1ccccc1)CC2=O 587488669 JXTFQCOAIHIWRJ-OYHNWAKOSA-N 338.447 4.947 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cccc(SC)c1)CC2=O 587493548 RXCRRBWHDSNWMY-SFHVURJKSA-N 328.433 4.773 0 1 EJAF COc1c(F)cc(F)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587503364 GOYDSQJVGMWROI-GOSISDBHSA-N 344.357 4.559 0 1 EJAF O=C1C[C@]2(CCc3cc(F)ccc3C2)Oc2c1ccc1c2CCCC1 587510760 WBAYXQOCCAIXDZ-JOCHJYFZSA-N 336.406 4.597 0 1 EJAF Cc1cccc(NC(=S)n2nc3cc2Oc2ccc(F)cc2-3)c1C 587875731 HRUVQKNFIFVRGF-UHFFFAOYSA-N 339.395 4.657 0 1 EJAF CC[C@]1(Cc2nc3cc(F)c(F)cc3[nH]2)CC(=O)c2ccccc2C1 587962135 VDUARYRDQAQDPN-HXUWFJFHSA-N 340.373 4.609 0 1 EJAF Cc1ccc(C[C@@]2(C)NCCc3cc(-c4ccccc4)ccc32)nc1 962669724 SDLKZSOIKKDPLI-HSZRJFAPSA-N 328.459 4.661 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](C)(c2cccc(C)c2OC)N1 962946836 JQJJNMCLDWSJMD-NYHFZMIOSA-N 334.463 4.673 0 1 EJAF CCc1ccccc1NC(=O)C[C@@H](c1ccc(OC)cc1)n1cccc1 5151200 GSLCSOMDEHGGJY-NRFANRHFSA-N 348.446 4.677 0 3 EJAF COc1c(O)c2c(c(O)c1C(C)C)C(=O)C[C@H]1C(C)=C(C)CC[C@]21C 13301409 JPVCEEWFTCMPRO-ZSEKCTLFSA-N 344.451 4.820 0 1 EJAF biogenic c1ccc(-c2ccc(C3=NN=C(NCc4ccco4)SC3)cc2)cc1 15453233 JSVIVXJAODOVJD-UHFFFAOYSA-N 347.443 4.543 0 1 EJAF O=C(O)c1cnc2sccc2c1Nc1cccc(Br)c1 40845541 XBAMXEVEWINKPP-UHFFFAOYSA-N 349.209 4.501 0 1 EJAF COC(=O)C1=C(C)N(c2ccc(OC)cc2)C=C(C)[C@@H]1c1ccccc1 52566318 JMKIMFOEOOBMIZ-HXUWFJFHSA-N 349.430 4.650 0 1 EJAF COc1ccc2nc(-c3cccc(NC(=O)c4cccs4)c3)[nH]c2c1 64437099 OZTDRKCNTDBSRM-UHFFFAOYSA-N 349.415 4.552 0 1 EJAF C/C=C1\C(=O)O[C@H]2CC(C)=CCCC(C)=CCC[C@@]3(C)O[C@@H]3C[C@@H]12 254079141 RJNXYZVXIUZUGQ-KGJAGJOLSA-N 330.468 4.879 0 1 EJAF Nc1c(-c2nc3cc(Cl)cc(Cl)c3[nH]2)cnc2c(F)cccc12 587176841 VENRRXBVSGFFGN-UHFFFAOYSA-N 347.180 4.806 0 1 EJAF CC(=O)Nc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1 587511598 LZFWPWIJECVLEI-NRFANRHFSA-N 349.430 4.539 0 1 EJAF CC(C)C[C@]1(C(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601210 RMAHCGJIFLRRNK-WIYYLYMNSA-N 340.419 4.795 0 1 EJAF CC(C)C[C@H](C)[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587821848 YKHYBYOZFRALHL-MMPTUQATSA-N 328.269 4.846 0 1 EJAF C[C@@H](C1CCCC1)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587822058 ZHPOZRYJVDCXHJ-RLFDGXBXSA-N 340.280 4.990 0 1 EJAF CC1=CN2[CH]C=CC(C)=C2N1CC(=O)c1ccc(-c2ccccc2)cc1 2356868806 PHDDGESRJFLUPG-UHFFFAOYSA-N 341.434 4.978 0 1 EJAF CCc1ccc(-c2cc(NCCCN(C)c3ccccc3)ncn2)cc1 82160921 NBZQOHRMTSADPD-UHFFFAOYSA-N 346.478 4.644 0 1 EJAF C(=C\c1cncc(OCCc2c[nH]c3ccccc23)c1)\c1ccncc1 84596632 QXSWYUAVQZDEEH-WAYWQWQTSA-N 341.414 4.750 0 1 EJAF Fc1cccc(F)c1C1=N[C@H](c2ccc(Cl)c(Cl)c2)CO1 103287776 FQFACTHEHZWAGD-ZDUSSCGKSA-N 328.145 4.790 0 1 EJAF O=c1cc(-c2ccccc2)n(-c2cccc(-c3ccccc3)c2)cc1O 144991104 BAXWEHAIFZQSNO-UHFFFAOYSA-N 339.394 4.877 0 1 EJAF CC[C@H](C)Sc1nc([C@@H](C)c2c(F)cccc2Cl)cc(=O)[nH]1 169352184 UCGXJMVVNWCIMH-VHSXEESVSA-N 340.851 4.605 0 1 EJAF Cc1cc(C)c2c(n1)sc1c(NCc3ccc(F)cc3)n[nH]c12 219075157 WQPKTEURTODEER-UHFFFAOYSA-N 326.400 4.541 0 1 EJAF COC(=O)C[C@H](C)CC[C@@]1(C)[C@H](C)CC[C@]2(CO)C(C)=CCC[C@H]12 238731363 HEQXJOVBVJDPME-KHYFJFHWSA-N 336.516 4.737 0 1 EJAF C[C@@H]1CN(c2ccc(N)cc2C(=O)c2ccc(Cl)cc2)CC[C@H]1C 253632659 ABNKAKWWMJPJRC-ZIAGYGMSSA-N 342.870 4.636 0 1 EJAF COc1cc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c2cc1F 587098105 RCWSQLBFMRJFCP-UHFFFAOYSA-N 328.240 4.536 0 1 EJAF Cc1cc2nc(C(C)(C)C(C)(C)NC(=O)OC(C)(C)C)[nH]c2cc1F 587201483 NOXMKEDLJQWWMI-UHFFFAOYSA-N 349.450 4.591 0 1 EJAF C[C@@]1(C2CCCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587357454 UHKDLGUKJMLYRH-FPOVZHCZSA-N 340.394 4.839 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(F)c(C)c1)CC2=O 587468480 XFVHCRJRNDDDDY-FQEVSTJZSA-N 328.383 4.673 0 1 EJAF CCOc1ccc(OCC)c(-c2nc3ccc(SC)cc3[nH]2)c1 587778753 SIXFZWLBZJBBGM-UHFFFAOYSA-N 328.437 4.749 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2CCC[C@@H](C)C2)N1 587819504 IKTBUUVCODUQJD-JJTUWOBKSA-N 340.280 4.990 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1c[nH]nc1-c1ccc(F)cc1 963256146 ANFBRWYRDDSANF-IVZQSRNASA-N 349.453 4.962 0 1 EJAF Clc1ccc(/C=C(\Cn2ccnn2)c2ccc(Cl)cc2)cc1 1857543174 WFOVOZCQPARZGI-RVDMUPIBSA-N 330.218 4.826 0 1 EJAF COC(=O)C[C@H](C)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(CO)=CCC[C@@H]21 2356634744 KSEUGVMTHDTTFW-JGPVLXDFSA-N 336.516 4.737 0 1 EJAF C[C@@H]1CC[C@]2(C)[C@H](CCCC2(C)C)[C@]1(C)CCC1=CC(=O)O[C@@H]1O 2356790027 FADJPRMGLVUROF-FDMSBESTSA-N 334.500 4.837 0 1 EJAF CN(C)CCCCNc1cc(-c2ccc(F)cc2)nc2ccccc12 28246544 RWJQGOUHQORFPE-UHFFFAOYSA-N 337.442 4.795 0 1 EJAF CCC(=O)[C@@H]1[C@@H](c2ccc(-c3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C 28251820 LRNCQOVFCDKBFQ-ZZLPTCMGSA-N 333.475 4.899 0 1 EJAF Fc1cc(C(F)(F)F)cc(Cl)c1Oc1ccc2n[nH]nc2c1 34515940 SOGDIHKXJIGUII-UHFFFAOYSA-N 331.656 4.562 0 1 EJAF CCN1CCC2(CC1)C(=O)c1cc(Cl)ccc1Oc1ccccc12 60051768 RKAFPLRAPNKGNJ-UHFFFAOYSA-N 341.838 4.682 0 1 EJAF CCC[C@H](CC)C(=O)OCCCCCOC(=O)[C@@H](CC)CCC 103276333 MIHJLQYRGDYEEJ-IRXDYDNUSA-N 328.493 4.896 0 1 EJAF Cc1cn(Cc2c(Cl)cccc2Cl)c2cc(CC(=O)O)ccc12 203423989 RNKRTUZHQIFNHZ-UHFFFAOYSA-N 348.229 4.932 0 1 EJAF CCSC[C@H]([C@@H](O)c1ccc(Cl)cc1)n1cnc2ccccc21 473109213 QZUIUICXKAXZNK-MSOLQXFVSA-N 346.883 4.718 0 1 EJAF Brc1ccnc2nc(-c3ccc(C4CCC4)cc3)[nH]c12 586881986 ZIILRVFSEZPZPR-UHFFFAOYSA-N 328.213 4.655 0 1 EJAF CC1(C)COc2c(-c3nc4cccc(C(F)(F)F)c4[nH]3)cccc21 586911663 KRHMLHBBHHHHDB-UHFFFAOYSA-N 332.325 4.919 0 1 EJAF Cc1cc(Cc2nc3ccc(F)c(F)c3[nH]2)ccc1Br 586975764 FUJTXDMEWIUONQ-UHFFFAOYSA-N 337.167 4.503 0 1 EJAF FC(F)(F)c1ccc(C(F)(F)F)c(-c2nc3cnccc3[nH]2)c1 587095038 NRWVOCPTUCIRNM-UHFFFAOYSA-N 331.219 4.663 0 1 EJAF Cc1ccnc(Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1 587108033 XMIFRUHPCKATHP-UHFFFAOYSA-N 336.394 4.740 0 1 EJAF Cc1cc(C)cc(-c2nc3cccc4c3c(c2CCC(=O)O)CC4)c1 587215923 XBDORLQARXMEIN-UHFFFAOYSA-N 331.415 4.634 0 1 EJAF Cc1c(Cl)ccc2nc(C[C@H](N)c3cccc4ccccc34)[nH]c12 587258515 FNPVFPOLELINGA-KRWDZBQOSA-N 335.838 4.920 0 1 EJAF CCCCOc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1F 587383012 WWQWAFQTXRDFAC-GOSISDBHSA-N 343.398 4.602 0 1 EJAF Cc1nc(Cl)ccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587499181 LMDFOJSPGULQBX-QGZVFWFLSA-N 327.811 4.629 0 1 EJAF COc1cccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1F 587502939 JACIFMKHOUIIOG-OAQYLSRUSA-N 340.394 4.594 0 1 EJAF O=C1C[C@@H](c2ccc3cccnc3c2O)Oc2c1ccc1c2CCCC1 587524986 LKDBAIBOLIOFLF-IBGZPJMESA-N 345.398 4.526 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2ccc3ncccc3c2[nH]1 587928829 CEAWQTJLFPDTJK-QVKFZJNVSA-N 329.403 4.565 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](c2cccc(F)c2)(C2CC2)N1 962950728 SOZVSBGMDWORCH-HTAPYJJXSA-N 334.438 4.885 0 1 EJAF CC(=O)O[C@@H]1C[C@@]2(C)[C@H](CC[C@@]3(C)c4cocc4CC[C@@H]23)[C@]2(C)C[C@H]12 2356378690 SXQPRMYHDLDLBK-KIKXFZQMSA-N 342.479 4.878 0 1 EJAF CCCCCOc1ccccc1[C@@H](O)CCCCCCC(=O)OC 27646258 MQQIFKHDIFMBST-SFHVURJKSA-N 336.472 4.803 0 1 EJAF CC(=O)O[C@H]1C[C@@]23CC[C@H]4c5ccoc5CC[C@@]4(C)[C@@H]2CC[C@@H]1C3 29207275 OOSNQRWJSKYKEL-LFLLHNNYSA-N 328.452 4.848 0 1 EJAF COc1c(-c2occ(C)c2COC(C)=O)ccc2c1CCCC2(C)C 45283337 RERZXUWXRQQSML-UHFFFAOYSA-N 342.435 4.941 0 1 EJAF COc1cc2c3c(oc2c(C=O)c1O)CC[C@H]1C(C)(C)CCC[C@]31C 66251293 UNOCIOJGYNKLOV-KKSFZXQISA-N 342.435 4.990 0 1 EJAF O=C(/C=C/C=C/c1ccccc1)Nc1cccc(Br)c1 72116413 CEUCMTQBWWGOGK-XFRMRLMGSA-N 328.209 4.657 0 1 EJAF O=C(c1cc(C2CC2)on1)N(CC1CCCCC1)C1CCCCC1 73224352 BFVBQCJQPCGPDH-UHFFFAOYSA-N 330.472 4.907 0 1 EJAF CC[C@H](C)C(=O)c1c(O)cc2c3c1OC(C)(C)[C@H]1CC[C@@](C)(C[C@H]31)O2 95572484 FUOLYAMVOGPERE-IKHIMOMUSA-N 344.451 4.827 0 1 EJAF CN1[C@H]2CC[C@H]1[C@@H](Cc1ccc(F)cc1)C[C@H]2Cc1ccc(F)cc1 101031853 OFWHAWFSGDUVFQ-UDKICSLYSA-N 341.445 4.849 0 1 EJAF CC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)[C@@H](c2ccccc2F)C1 203671498 GISUBSVFHZIIEU-QGZVFWFLSA-N 340.398 4.877 0 1 EJAF COc1ccc(-c2nnc(-c3ccc4nc(C5CCC5)[nH]c4c3)o2)cc1 586885121 XSBMRJBVYZAONW-UHFFFAOYSA-N 346.390 4.556 0 1 EJAF Cc1c(Cl)ccc2nc(Cc3csc(-c4ccco4)n3)[nH]c12 587017167 IYLKKADDIPIMIJ-UHFFFAOYSA-N 329.812 4.832 0 1 EJAF COc1nccc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c12 587049450 LSSVWJCLFSDCRX-BDAKNGLRSA-N 334.206 4.544 0 1 EJAF Cc1c(F)ccc2nc(-c3ccnc(SCC(F)(F)F)c3)[nH]c12 587092008 QMFQPTGBWQOWRQ-UHFFFAOYSA-N 341.333 4.727 0 1 EJAF O=C1c2ccccc2-c2cc(-c3cccc4c[nH]nc34)nc3cccc1c23 587107277 RLAOQXCXDIACTF-UHFFFAOYSA-N 347.377 4.990 0 1 EJAF Fc1cccc([C@H]2C[C@H]2c2nc3c(Cl)c(Cl)cnc3[nH]2)c1F 587149751 ARVVCZLYEKQQBU-HTQZYQBOSA-N 340.160 4.814 0 1 EJAF N=c1[nH]c(-c2ccccc2)c(-c2cc3c4c(cccc4n2)CC3)s1 587361573 VZSZHJDRHJGQPR-UHFFFAOYSA-N 329.428 4.536 0 1 EJAF CCC(CC)c1ncc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)s1 587453523 XCIKQBAAYOUNCI-ACJLOTCBSA-N 343.448 4.544 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(-c3nc(C(F)F)cc(C4CC4)n3)n1)O2 587873529 CUVIQSLKTFZTAF-UHFFFAOYSA-N 344.296 4.389 0 1 EJAF Cc1cc(C)cc([C@@]2(C(F)(F)F)NCCc3c2sc(C)c3C)c1 963009211 KTZKRSVFRCOGLR-QGZVFWFLSA-N 339.426 4.933 0 1 EJAF Cc1sc2c(c1C)CCN[C@H]2c1cc(C)n(Cc2ccco2)c1C 963034321 ZCPMREAYGZIWSH-IBGZPJMESA-N 340.492 4.660 0 1 EJAF CCCC[C@H](C(=O)c1ccc(OCCN(C)C)cc1)c1ccccc1 1911585210 RWPUKMANYARCJR-NRFANRHFSA-N 339.479 4.784 0 1 EJAF O=C1c2cccn2-c2ccccc2O[C@]1(CC1CC1)c1ccccc1 1645432 VUBUOKJQMWJAGL-JOCHJYFZSA-N 329.399 4.748 0 1 EJAF CC(C)(Nc1nc(C(F)(F)F)nc2ccccc12)c1ccccc1 14945726 PGCRDBLDJRLZTQ-UHFFFAOYSA-N 331.341 4.996 0 1 EJAF CN1CCCc2cc(NC(=O)c3ccc(-c4ccccc4)cc3)ccc21 40764288 WMGLWGGAZQTLNP-UHFFFAOYSA-N 342.442 4.988 0 1 EJAF CCc1ccc2c(c1)[C@H](C)N(C(=O)c1ccc(Cl)cc1)[C@H](C)CO2 73196186 WAXVHSRSZABSKV-KGLIPLIRSA-N 343.854 4.887 0 1 EJAF O=C(O)c1cccc2nc(-c3ccc(-c4cccc(F)c4)cc3)[nH]c12 113981073 XMYCDPCIKQYCFI-UHFFFAOYSA-N 332.334 4.734 0 1 EJAF CCC(=O)N(c1ccccc1)[C@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1 299820366 OKGVKWYKMWZDEL-KOUNCHBCSA-N 348.490 4.625 0 1 EJAF O=C(O)c1cc2nc(-c3cccc(-c4ccsc4)c3)[nH]c2cc1F 587026468 UQRNRPSXZZVOAF-UHFFFAOYSA-N 338.363 4.796 0 1 EJAF COc1cc2nc([C@H](C)c3ccccc3C(F)(F)F)[nH]c2cc1F 587099180 YLJUOVDFQQXCPN-SECBINFHSA-N 338.304 4.881 0 1 EJAF COc1cnccc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587105542 CWOIXECNLDIICG-UHFFFAOYSA-N 338.366 4.517 0 1 EJAF O=C(Nc1ccccc1)c1ccc(-c2nc3c(Cl)cncc3[nH]2)cc1 587243127 AXUKEKDLAXQWES-UHFFFAOYSA-N 348.793 4.531 0 1 EJAF CC[C@@H](C)c1ccc(OC)c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587399462 KUYXEGUTROVDLX-XCLFUZPHSA-N 339.435 4.806 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(c1cccc(Cl)c1Cl)[C@@H](C2)C3=O 587419868 MZEDIESANGPMDR-SGTLLEGYSA-N 349.213 4.665 0 1 EJAF O=C1C[C@@H](c2cnc(O)c3ccccc23)Oc2c1ccc1c2CCCC1 587514654 IWHIBIUAHSQFQN-FQEVSTJZSA-N 345.398 4.526 0 1 EJAF CC1(C)CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587604541 UXPBXGQPLGEAPL-QGZVFWFLSA-N 338.403 4.693 0 1 EJAF O=C(c1ccc(F)cc1)c1c(C(F)(F)F)[nH]c2cc(F)ccc12 587633672 JLLHUFBWAABCPB-UHFFFAOYSA-N 325.236 4.696 0 1 EJAF CCC/C=C/[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587814744 IRTCAYOJKFXDDY-FCHUOXGASA-N 326.253 4.694 0 1 EJAF COc1cc(O)cc(-c2cccc(-c3nc4ccc(OC)cc4[nH]3)c2)c1 587932875 REOGLXJQMVGBFG-UHFFFAOYSA-N 346.386 4.620 0 1 EJAF c1ccc(-c2cccc(Cc3nc4cc5c(cc4[nH]3)OCCO5)c2)cc1 587962109 RSGBVYNLENHBRW-UHFFFAOYSA-N 342.398 4.592 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(O)c3ccoc3c2)N1 962953864 WMUAQFQDRHQTHV-RBZFPXEDSA-N 332.403 4.633 0 1 EJAF CC(C)n1nc(-c2ccccc2)cc1[C@H]1COC2(CCCCC2)O1 1857548294 MDGLMUMEVABAON-LJQANCHMSA-N 326.440 4.879 0 1 EJAF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3CC[C@@H](C(C)C)C=C3[C@H](O)C[C@H]21 13303138 QLJVRLWHBDADIE-XOQIYWSQSA-N 348.527 4.735 0 1 EJAF CCCCCCc1oncc1C(=S)Nc1ccc(N(C)C)cc1 26286267 LEVAAYDLMMAIBP-UHFFFAOYSA-N 331.485 4.651 0 1 EJAF Cc1ccc(C[C@@H]2CCCc3c(C=O)nn(-c4ccc(F)cc4)c32)cc1 26569143 CZTHCFZEUJTAMY-KRWDZBQOSA-N 348.421 4.795 0 1 EJAF C[C@@H]1CC[C@@H]2C(C)(C)[C@@H]3C[C@]12CC[C@@]3(C)OC(=O)Cc1cccnc1 27421218 ABHKGUVAJPJXRQ-PSSCGGISSA-N 341.495 4.798 0 1 EJAF c1csc(-c2nc3cc4c(cc3nc2-c2cccs2)OCO4)c1 28470681 DGEYYBZFKCPFLE-UHFFFAOYSA-N 338.413 4.816 0 1 EJAF CCOc1ccccc1-c1nc(CN2CC[C@H]3CCCC[C@@H]3C2)co1 72103016 CHJANLZECXLXLT-IAGOWNOFSA-N 340.467 4.752 0 1 EJAF COc1cc([C@@H](C)c2ccc3c(c2)c(C)cn3C)cc(OC)c1OC 95583211 GYRWFUNELJDNSB-AWEZNQCLSA-N 339.435 4.664 0 1 EJAF Clc1ccc([C@]2(OCc3ccccc3)C[C@@H]3CC[C@H](C2)N3)cc1 101300604 AOYZUVNFURCEGH-ACDBMABISA-N 327.855 4.667 0 1 EJAF O[C@@]1(C(F)(F)F)c2ccccc2-c2ccc(-c3ccccn3)cc21 144714098 QIGZHOIKAMBPSW-SFHVURJKSA-N 327.305 4.527 0 1 EJAF CCS[C@H](C(=O)c1ccc(Cl)cc1)n1cnc2ccccc21 473096815 BMINNCHLXNAGCS-QGZVFWFLSA-N 330.840 4.824 0 1 EJAF CCc1oc2ccccc2c1-c1nc2cc(C(F)(F)F)ncc2[nH]1 586903050 GTDJBGYXKHBLOV-UHFFFAOYSA-N 331.297 4.952 0 1 EJAF O=C1c2ccccc2-c2cc([C@@H]3C[C@@H]4C=C[C@H]3C4)nc3ccc(O)c1c23 586992758 ZGPIEPWGEAGJGB-DVOMOZLQSA-N 339.394 4.831 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)-c1ccoc1CC3 586992866 ZFCMPCCQYPMWHW-UHFFFAOYSA-N 339.350 4.510 0 1 EJAF Cc1ccc(Cc2nc3cc(Cl)ncc3[nH]2)cc1C(F)(F)F 587094796 HTKOBIVVPSQFJL-UHFFFAOYSA-N 325.721 4.529 0 1 EJAF Cc1ccc2c3c(c4c(nc13)[C@H](CCO)CCC4)-c1ccccc1C2=O 587100770 ICUIRWJAYIDFKO-AWEZNQCLSA-N 343.426 4.557 0 1 EJAF FC(F)(F)COc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587210927 ZJMMKIZROZOEKM-UHFFFAOYSA-N 329.321 4.942 0 1 EJAF 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CCc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)n3ncnc3N2)cc1 2471834 MDKKHYWHGKOCHI-ROUUACIJSA-N 338.842 4.640 0 1 EJAF COc1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 5103221 MFQBYPXOWSXYKC-HMXCVIKNSA-N 330.468 4.914 0 1 EJAF c1ccc(CCN2CCC(c3cc(C4CCCCC4)[nH]n3)CC2)cc1 13763832 XNFZPEDEZVYDIU-UHFFFAOYSA-N 337.511 4.880 0 1 EJAF FC(F)(F)c1cccc(N2CCN(Sc3ccccc3)CC2)c1 27742352 HBQXOZRKCFGBHO-UHFFFAOYSA-N 338.398 4.535 0 1 EJAF CN1[C@H]2CC[C@@H]1[C@H](CCC(=O)c1ccccc1)[C@H](c1ccccc1)C2 36177440 BOTUPWAYGYHQRQ-LNRXMEIDSA-N 333.475 4.916 0 1 EJAF COc1ccc(-c2cc(C(=O)c3ccc(Cl)cc3)c(N)s2)cc1 64564881 YVZJGJODWBICAQ-UHFFFAOYSA-N 343.835 4.890 0 1 EJAF CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)c3oncc3C[C@]21C 95580452 OROBONKLQJBVDE-LAUBAEHRSA-N 325.452 4.858 0 1 EJAF CCN(Cc1cnc[nH]1)c1ccc(CCc2ccc(Cl)cc2)cc1 96177518 BRQQAUPNIDUAHT-UHFFFAOYSA-N 339.870 4.875 0 1 EJAF CSc1ccc(-c2csc(Cc3cn4ccccc4n3)n2)cc1 514340007 DDLQMSCLTBDADQ-UHFFFAOYSA-N 337.473 4.771 0 1 EJAF Clc1ncc(Br)c2nc(-c3ccoc3C3CC3)[nH]c12 586901847 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COc1ccc2c(c1)sc1c(Nc3ccc(F)cc3F)ncnc12 95594572 FVWQWCMTWZDGBD-UHFFFAOYSA-N 343.358 4.875 0 1 EJAF Cc1ccc(F)cc1-c1ccc2cc(NC(=O)[C@H]3C[C@@H]3C)ncc2c1 144363507 BKDVILNWHYFSDN-DJJJIMSYSA-N 334.394 4.944 0 1 EJAF Cc1ccncc1N1CCN(c2ccc(-c3ccc(F)cc3)cc2)C1=O 148388220 HQLNLXHUHVCYQJ-UHFFFAOYSA-N 347.393 4.643 0 1 EJAF CN(C)CCO[C@]1(Cc2ccc(F)cc2)CC[C@H](C(C)(C)C)CC1 299815832 IPSVMEJXHXKMSE-RVWIWJKTSA-N 335.507 4.922 0 1 EJAF Fc1c(Cl)cc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c2c1F 587084990 WFLVPTMHZIZSOI-UHFFFAOYSA-N 340.160 4.623 0 1 EJAF O=C1c2ccccc2-c2cc(-c3c[nH]c4nccc-4c3)nc3cccc1c23 587105833 FMHTUSJBKQVVMN-UHFFFAOYSA-N 347.377 4.941 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@H](OC1CCC1)C3 587106060 DLZUDPZOGQTCNG-GOSISDBHSA-N 327.383 4.613 0 1 EJAF FC(F)(F)Oc1cccc2nc(-c3cncc(C(F)(F)F)c3)[nH]c12 587115376 LUOBBDWZYRJATC-UHFFFAOYSA-N 347.218 4.542 0 1 EJAF Cc1ccc(NC2(c3nc4c(Cl)ccnc4[nH]3)CCCC2)cc1 587236981 JAJIFPQFDOYTOJ-UHFFFAOYSA-N 326.831 4.801 0 1 EJAF Oc1ccc(Nc2cccc(-c3nc4ccnc(Cl)c4[nH]3)c2)cc1 587242887 XAQJEFSYWMWSRH-UHFFFAOYSA-N 336.782 4.728 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C)c(OC(F)F)c(C)c1)O2 587382710 NXNSIVOQIKEEHP-MRXNPFEDSA-N 347.361 4.502 0 1 EJAF COc1cc2c3c(c1)O[C@]1(CCC[C@@H](Cc4ccccc4)C1)[C@@H](C2)C3=O 587446881 HJRLQPUJCHRMQP-NVVBAYIOSA-N 348.442 4.614 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc3nc(C)oc3c1)CC2=O 587483454 MKAOBBABYYZXKH-GOSISDBHSA-N 337.375 4.501 0 1 EJAF C[C@@]1(c2cc(F)c(F)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587507825 TZCYIYBORYWMRV-FQEVSTJZSA-N 346.348 4.863 0 1 EJAF Cc1c(-c2ccc(F)c(Br)c2)[nH]c2c(C(=O)O)cccc12 587637737 OZOMGIQBTIKGDV-UHFFFAOYSA-N 348.171 4.743 0 1 EJAF CCc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587818792 JXTWFIMODSECFQ-BBATYDOGSA-N 348.259 4.774 0 1 EJAF CC[C@H]1c2[nH]c3ccccc3c2C[C@@H]2c3cc4c(cc3CCN12)OCO4 1772579904 UVNQEDWYOAVTJM-RBUKOAKNSA-N 346.430 4.503 0 1 EJAF Cc1cc(COc2cccc(-c3cccc(C4CCNCC4)c3)c2)no1 1772601468 LGTRREWLSIJTJQ-UHFFFAOYSA-N 348.446 4.696 0 1 EJAF 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C[C@@H]1CCC[C@@H](C)N1CCC(CN)(c1ccccc1)c1ccccc1 29557226 CWBXIKUWVSOMRM-WOJBJXKFSA-N 336.523 4.584 0 1 EJAF CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(F)cc2C1=O 34222540 ASMQYFJUHZBFQX-UHFFFAOYSA-N 325.383 4.873 0 1 EJAF COc1ncccc1[C@@H](C)c1c(CCN(C)C)sc2ccccc12 35876177 VDXIBLBHDRKGBK-CQSZACIVSA-N 340.492 4.561 0 1 EJAF c1ccc(-c2ccccc2O[C@@H](c2cccnc2)C2CCNCC2)cc1 43079973 ORQNDGDHUCGODU-HSZRJFAPSA-N 344.458 4.868 0 1 EJAF Oc1ccc([C@H]2Nc3ccccc3-c3ccnc4[nH]cc2c34)c(F)c1 45368725 PKMVIZBIARMZQW-LJQANCHMSA-N 331.350 4.590 0 1 EJAF CN1[C@H]2CC[C@@H]1C[C@H](O[C@@H](c1ccccc1)c1ccc(F)c(F)c1)C2 103258431 JBEBJQXFPAMUCH-OOSNJVJTSA-N 343.417 4.696 0 1 EJAF Nc1nc(-c2ccc(Cl)cc2)c(C(=O)c2ccccc2Cl)s1 113415720 UWYWRFNNVQRXCO-UHFFFAOYSA-N 349.242 4.930 0 1 EJAF CC[C@@H]1CCC[C@]23CCN(CC4CCC4)[C@@H](Cc4ccc(O)cc42)[C@H]13 195265334 CYFYRIVKNQIWBN-SZOBAZRNSA-N 339.523 4.887 0 1 EJAF CC(=O)OC[C@@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@H]1C[C@H]3C[C@]12CC[C@]3(C)O 238750163 LKNVAANUPKAKGZ-OTHWRCMBSA-N 348.527 4.713 0 1 EJAF COC(=O)Nc1nc2cc(Oc3cccc(C(C)C)c3)ccc2[nH]1 299824339 JTUCNUQDOGZRHV-UHFFFAOYSA-N 325.368 4.657 0 1 EJAF O=C(C[C@@H](CO)c1ccc(-c2ccccc2)cc1)OCc1ccccc1 473154273 GBAGIMPDUQDCGG-QFIPXVFZSA-N 346.426 4.563 0 1 EJAF CC(C)(C)c1ccc2nc([C@H]3SCCc4sccc43)[nH]c2n1 587036466 BZEYYKVBGOJDKU-AWEZNQCLSA-N 329.494 4.696 0 1 EJAF C[C@H]1Cc2cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)ccc2O1 587535943 PLMFNNJKLUXJRK-ZSEKCTLFSA-N 334.415 4.595 0 1 EJAF O=C1C[C@]2(CCSc3ccccc32)Oc2c1ccc1c2CCCC1 587539471 WQCYPHRAFNKZAX-NRFANRHFSA-N 336.456 4.922 0 1 EJAF CCc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587817592 CULHYUZUUGIYPO-ADLMAVQZSA-N 348.259 4.774 0 1 EJAF Cc1ccccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587818595 IYDZCZSUVDTGMD-DIFFPNOSSA-N 334.232 4.520 0 1 EJAF Cc1ccc(C)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587820042 NYBQBLVFFMDGMY-KZULUSFZSA-N 348.259 4.829 0 1 EJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1cccnc1 587860497 VOQIAUVFGRNLQV-UHFFFAOYSA-N 334.206 4.640 0 1 EJAF COc1cc(OC)cc(-c2nc(-c3cc(F)ccc3F)cs2)c1 587922393 OAPSZIIXHSXHDE-UHFFFAOYSA-N 333.359 4.773 0 1 EJAF COc1ccc(-c2ccc(-c3nc4ncc(C)cc4[nH]3)cc2)cc1OC 587928525 IKPWXXHZKMUKBC-UHFFFAOYSA-N 345.402 4.618 0 1 EJAF Cc1sc2c(c1C)CCN[C@@H]2c1cc(C)n(Cc2ccco2)c1C 963034330 ZCPMREAYGZIWSH-LJQANCHMSA-N 340.492 4.660 0 1 EJAF CC(=O)N1CCC2(CCCN(c3ccc(-c4ccccc4)cc3)C2)CC1 3956307 XIBHNQNSAQMDCU-UHFFFAOYSA-N 348.490 4.583 0 1 EJAF O=C(O)c1cccc(Nc2nccc(-c3cc4ccccc4s3)n2)c1 28563846 WAPXUDDGQBUNLI-UHFFFAOYSA-N 347.399 4.800 0 1 EJAF C=Cc1ccc(-c2ncccc2[C@@H]2SCC(=O)N2CC(C)C)cc1 28819702 OVNHWCSSIAHIDF-FQEVSTJZSA-N 338.476 4.622 0 1 EJAF O=C(CCCCCCc1ccccc1)c1ncc(Br)o1 34803735 DMKFBAZOWIRQSU-UHFFFAOYSA-N 336.229 4.813 0 1 EJAF COc1cc(O)c(CC=C(C)C)c2c1C(=O)C[C@@H](c1ccccc1)O2 95486276 GIJHRPCRRJJXGW-SFHVURJKSA-N 338.403 4.616 0 1 EJAF biogenic,in-vitro COc1ccc(-c2ccccc2Cl)cc1OC1CN(C2CCC2)C1 96175886 UMBPULLZNANOBA-UHFFFAOYSA-N 343.854 4.631 0 1 EJAF c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCO5)c2)cc1 96283122 WYQRWWCPRIGMCS-UHFFFAOYSA-N 341.370 4.769 0 1 EJAF C[C@@H](C(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 299881391 NXUKXLFHUUSMLL-PSXAKLTJSA-N 346.511 4.935 0 1 EJAF CCCN=c1[nH]cc(-c2cccnc2-c2ccccc2Cl)s1 473113143 HTCIIKOJVILAAH-UHFFFAOYSA-N 329.856 4.769 0 1 EJAF Cc1ccnc2[nH]c([C@H](Nc3ccccc3)c3ccccc3F)nc12 587150493 SBICMPIRUPNDNY-GOSISDBHSA-N 332.382 4.607 0 1 EJAF C[C@@]1(c2cc(F)cc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587501956 HITIHAKPQSDCJZ-FQEVSTJZSA-N 328.358 4.724 0 1 EJAF O=C(O)Cc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2cccc(F)c12 587632407 BCJQZDXTNWLXLA-UHFFFAOYSA-N 338.165 4.908 0 1 EJAF Cc1[nH]c2cccc(F)c2c1N1C(=O)c2ccccc2N/C1=C\Cl 587633103 RWDQUAJUNBJWMU-OQLLNIDSSA-N 341.773 4.725 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@@H](C)[C@H]2C)N1 587818422 DCUHCECYCYNLFE-BDBYMAIGSA-N 340.280 4.774 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C2CCCCC2)N1 587819460 IDEZONUTPDSJBQ-QFYYESIMSA-N 326.253 4.744 0 1 EJAF O=C(c1csc2ccccc12)n1nc2cc1Oc1ccc(F)cc1-2 587876848 UNTYJSWPCREOCQ-UHFFFAOYSA-N 336.347 4.698 0 1 EJAF FC(F)(F)Oc1ccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2c1 587959065 BZKQFSAOHWMZAH-JSGCOSHPSA-N 332.325 4.808 0 1 EJAF CC[C@]1(Cc2nc3cc(F)cc(F)c3[nH]2)CC(=O)c2ccccc2C1 587961587 SDRXQOOKXITFSU-HXUWFJFHSA-N 340.373 4.609 0 1 EJAF Oc1ccc(Oc2ccc(-c3noc(-c4ccc(O)cc4)n3)cc2)cc1 653766933 HZVVPYZFUYTUHY-UHFFFAOYSA-N 346.342 4.607 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(O)ccc2Cl)N1 962946862 MBCODOBGYCMTNO-NSPYISDASA-N 326.827 4.541 0 1 EJAF CC[C@H](c1ccccc1)[C@]1(c2ccccc2)NCCc2c(C)ccnc21 963078902 ZSJRCHKTMAVFLS-VWNXMTODSA-N 342.486 4.973 0 1 EJAF Oc1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1 1772571443 OQKOZOCXXDBMPD-UHFFFAOYSA-N 331.297 4.612 0 1 EJAF O=C(O)c1cc(-c2c[nH]nc2F)ccc1Oc1ccc2ccccc2c1 1857642994 DLVKEINOBWQQLX-UHFFFAOYSA-N 348.333 4.860 0 1 EJAF CN(CC(=O)N[C@@H](c1ccccc1)C1CCCCC1)C1CCCCC1 3974 APABHKZJURLXDM-QFIPXVFZSA-N 342.527 4.689 0 1 EJAF CCCN1CCC(OC2c3ccccc3CCc3ccccc32)CC1 3634098 HHUQTFYJGHALKN-UHFFFAOYSA-N 335.491 4.766 0 1 EJAF Cc1cccc([C@H](N)[C@@H]2CCN2C(c2ccccc2)c2ccccc2)c1 22941685 LUWGCYQSRWNWDN-GOTSBHOMSA-N 342.486 4.859 0 1 EJAF c1ccc(C2CCN(c3nc4ccsc4n4cccc34)CC2)cc1 26187450 UIWIIDXHKUCNGB-UHFFFAOYSA-N 333.460 4.933 0 1 EJAF Clc1ccc(-n2ccc([C@@H](c3ccccc3)n3ccnc3)c2)cc1 28239864 BTFMOPLTQVBOPA-HXUWFJFHSA-N 333.822 4.965 0 1 EJAF COc1cccc2c([C@@H]3C[C@@H](C)Oc4cccc(O)c43)ccc(O)c12 139092367 DKRYQWDVVHWFJF-DOMZBBRYSA-N 336.387 4.563 0 1 EJAF C[C@H](c1ccc(Cl)c(Cl)c1)n1cnc2cc3c(cc21)COC3 147120883 ZUSHWDOTXMNXQB-SNVBAGLBSA-N 333.218 4.983 0 1 EJAF CCC(=O)[C@@H]1[C@@H](c2ccc3cc(CC)ccc3c2)C[C@H]2CC[C@H]1N2C 253673369 QOVJLYZOGHRTLX-YYTDSSBASA-N 335.491 4.948 0 1 EJAF C[C@H](SCc1ccccc1)c1nc2c(Br)ccnc2[nH]1 586964448 ZVLOBONAPKNTAV-JTQLQIEISA-N 348.269 4.715 0 1 EJAF CC[C@@H](Oc1ccccc1Cl)c1nc2cc3cn[nH]c3cc2[nH]1 587061687 HKQGKSGDANTBNI-OAHLLOKOSA-N 326.787 4.623 0 1 EJAF Cc1ccc2nc(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)[nH]c2n1 587067529 FQONYBMBSYKEDU-UHFFFAOYSA-N 349.821 4.746 0 1 EJAF CC1CCN(c2ccc(N)c(-c3cc4c5c(cccc5n3)CC4)c2)CC1 587213055 SRMFBNDBFHZIOE-UHFFFAOYSA-N 343.474 4.819 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)CC(c1cccs1)(c1cccs1)O2 587415360 ZEDLZDAIFGZMRM-UHFFFAOYSA-N 341.457 4.609 0 1 EJAF CCCC1(CCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600343 APYMJKKOSZPPMH-KRWDZBQOSA-N 326.392 4.693 0 1 EJAF O=C(/C=C/c1cccc(OC(F)(F)F)c1)Nc1ccc2c(c1)CCC2 1857614155 VWLGYSFNISMIKQ-JXMROGBWSA-N 347.336 4.726 0 1 EJAF C[C@H]1C[C@@H](C(=O)Nc2nc3ccc(N(C)C)cc3s2)CC(C)(C)C1 1857765646 BRCAHPHDWIEXSJ-QWHCGFSZSA-N 345.512 4.763 0 1 EJAF CNC1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2ccccc12 3950147 CBNHDHDEKMAARV-UHFFFAOYSA-N 346.474 4.625 0 1 EJAF COc1cc(C=C2c3ccccc3C(=O)c3ccccc32)ccc1O 13524961 TWCXUIIPCNUYQS-UHFFFAOYSA-N 328.367 4.534 0 1 EJAF Cc1cc(Nc2nc(Sc3ccccc3)nc3ccccc23)n[nH]1 38441904 QITTZHVXBHDUGY-UHFFFAOYSA-N 333.420 4.556 0 1 EJAF COc1ccc(-c2nc(CNC[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)co2)cc1 72181796 RAKPXIGUYQLEOL-BXWFABGCSA-N 340.467 4.512 0 1 EJAF Cc1cc(Oc2cccc(CN3CCOCC3)c2)cc(C)c1Cl 95582921 MSXWOBOYAYSQCS-UHFFFAOYSA-N 331.843 4.581 0 1 EJAF Cn1cc(-c2nc(-c3cn(C)c4ncccc34)cs2)c2ccccc21 96934883 HGOVNBKJYVOYMN-UHFFFAOYSA-N 344.443 4.856 0 1 EJAF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2ccc3ncccc3c2[nH]1 587148479 ASUHBWLPCLMFMP-SNVBAGLBSA-N 325.318 4.529 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1cc(O)ccc1C3 587207269 PQYYDZQOZPTYHN-UHFFFAOYSA-N 335.362 4.723 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCc3sc4ccccc4c31)O2 587412359 AQBPHDHWULNBKG-HXUWFJFHSA-N 335.428 4.599 0 1 EJAF O=C1C[C@H](c2cc(F)c(F)c(F)c2)Oc2c1ccc1c2CCCC1 587506056 OIHLKGFZVPHLSD-QGZVFWFLSA-N 332.321 4.689 0 1 EJAF O=c1oc2ccccc2cc1-c1nc(-c2ccc(F)c(F)c2)cs1 587922181 LDTLHALZIYWYLT-UHFFFAOYSA-N 341.338 4.862 0 1 EJAF CCc1ccc2nc(C[C@]3(CC)CC(=O)c4ccccc4C3)[nH]c2c1 587962724 ZJZOMKLVHPVWBZ-QFIPXVFZSA-N 332.447 4.893 0 1 EJAF CC(C)n1cccc1[C@@H]1c2ccsc2CCN1Cc1cccn1C 962378771 ZPZMPXFJZDMOQV-FQEVSTJZSA-N 339.508 4.617 0 1 EJAF CC[C@]1(c2cccc(N)c2)NCCc2cccc(-c3ccccc3)c21 962660542 DHWUBFYNKTZELD-HSZRJFAPSA-N 328.459 4.735 0 1 EJAF c1ccc([C@H](OCCCn2ccnc2)c2nc3ccccc3s2)cc1 1772645870 SYVNOHWTDBVINK-IBGZPJMESA-N 349.459 4.689 0 1 EJAF COc1ccc([C@@](C)(O)c2nc(/C=C/c3ccccc3)cs2)cc1 61898881 QJBDKXIXVLIUAU-OJLWIZQOSA-N 337.444 4.578 0 3 EJAF CCCCCCc1ccc(OCCCCCC(=O)NC2CC2)cc1O 13676032 GAGMEEQOOSHHJQ-UHFFFAOYSA-N 347.499 4.733 0 1 EJAF O=C(O)C[C@@H]1CCC[C@H](CC[C@H](O)CCCCc2ccccc2)C1 27563060 WNLHQPSVZAQCRH-VAMGGRTRSA-N 332.484 4.822 0 1 EJAF CN[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 38821246 ZBGNYXYMSKSPSB-ZIOCWUMTSA-N 333.560 4.614 0 1 EJAF biogenic Clc1ccc2c(c1)[C@@H]1CCN[C@H](Cc3cccc4ccccc34)[C@H]1N2 40461340 SWAXUOIPNPGYRL-BWAGFHJFSA-N 348.877 4.976 0 1 EJAF c1coc(C2(c3ccco3)C[C@@H]3c4ccccc4[C@@H]2c2cccc[n+]23)c1 100729100 NBYOYACKEDPLKW-DENIHFKCSA-N 340.402 4.585 0 1 EJAF COc1cccc(-c2cnc3[nH]cc(-c4cccc(OC)c4)c3c2)c1 103225146 JYAKTORKVLZNJK-UHFFFAOYSA-N 330.387 4.914 0 1 EJAF N=C1N[C@@H](c2ccccc2)C[C@H]2CC[C@H](CCCc3ccccc3)N12 103262103 QAIJQWIVKQFYMH-PWRODBHTSA-N 333.479 4.512 0 1 EJAF Nc1nc2cc3ccccc3c-2c(Nc2ccc(Cl)cc2F)[nH]1 169727965 KCZAPQKINOWLCB-UHFFFAOYSA-N 326.762 4.786 0 1 EJAF COC(=O)/C=C(\C)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 238747620 BNYWADFAGBPZJB-VJOMLYSMSA-N 336.516 4.880 0 1 EJAF C/C=C(/C)C(=O)OCc1c2c(c(OC)c3occc13)C=CC[C@@H]2C 238781644 NSUNDLABEGTTDM-XLVZXTRVSA-N 326.392 4.971 0 1 EJAF Cc1oc(-c2ccsc2)nc1Cc1nc2c(C)cnc(Cl)c2[nH]1 587026432 FISHYLLAEAQPCV-UHFFFAOYSA-N 344.827 4.535 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(Cl)oc3ccccc13)O2 587382310 OTDUWAYNKGAVEP-HNNXBMFYSA-N 327.767 4.683 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@H](C(F)F)CC1)CC2=O 587467354 TXCZOHVKBKNUMB-HXPMCKFVSA-N 338.394 4.894 0 1 EJAF CCOc1ccccc1-c1cccc(-c2nc3cc(C)cnc3[nH]2)c1 587779720 FMCJPPIJUNKMJP-UHFFFAOYSA-N 329.403 4.999 0 1 EJAF C/C=C1/[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C 1772578688 FQCKXLCEUKCIDA-AZVJKLAWSA-N 345.571 4.876 0 1 EJAF CN(C/C=C/c1ccc(C(F)F)cc1)Cc1ccc2c(c1)CCO2 1772632267 YLVTUYXQSKJWFK-NSCUHMNNSA-N 329.390 4.704 0 1 EJAF Oc1cc(Cl)ccc1-c1cncn1Cc1cc2cc(F)ccc2[nH]1 1857630860 QZRPLAQFYQNRKL-UHFFFAOYSA-N 341.773 4.578 0 1 EJAF CO[C@@H]1CCCc2nc(Nc3ccc(Br)cc3)sc21 1857653810 ZHZLETZVSABQCC-GFCCVEGCSA-N 339.258 4.673 0 1 EJAF CC[C@H](C)CC(=O)O[C@@H]1CC[C@@H]2C(=O)c3occ(C)c3C[C@]2(C)[C@H]1C 2356662476 RQNLXNVAPCIJPG-CSVKGNNWSA-N 346.467 4.727 0 1 EJAF COC(=O)C(=C[C@@H]1C[C@H](C)[C@@H]2CCC(C)=C[C@@H]2O1)CCC=C(C)C 2356689924 FWNOCUQUJAKOGY-LEAZDLGRSA-N 332.484 4.982 0 1 EJAF O[C@@H](c1ccc(-c2ccccc2)cc1)c1nc(-c2cccc(F)c2)c[nH]1 61908192 SLQXODZXTXJMSI-NRFANRHFSA-N 344.389 4.965 0 3 EJAF c1ccc2c(c1)ccc[n+]2CCCCCC[n+]1cccc2ccccc21 3023160 CHWJVANCPFQFAA-UHFFFAOYSA-N 342.486 4.829 0 1 EJAF CN(C)CCNc1cc(-c2ccc(F)cc2)nc2ccc(Cl)cc12 28641822 XCLZQCFTZOCYJQ-UHFFFAOYSA-N 343.833 4.668 0 1 EJAF O=C1CC[C@@H](N(C(=O)Cc2ccccc2)C2CCCC2)c2ccccc21 40861988 UERGJSXLWMCFCX-OAQYLSRUSA-N 347.458 4.718 0 1 EJAF O=C1Cc2c([nH]c3ccc(OCc4ccccc4)cc23)[C@@H]2CC=CC[C@@H]12 45303140 ZSRBXTYDRKHHDB-QZTJIDSGSA-N 343.426 4.922 0 1 EJAF Fc1ccc(F)c(CO[C@H](CCn2ccnc2)c2cccs2)c1 71317906 BFYDCJACUPMTPD-MRXNPFEDSA-N 334.391 4.571 0 1 EJAF OC/C=C/c1cc(-c2cccc(F)c2)c2cc(Cl)c(F)cc2n1 96937470 FEYBLYZVPSLENX-GORDUTHDSA-N 331.749 4.839 0 1 EJAF C[C@H]1[C@@H]2Cc3ccc(SC(=O)C(C)(C)C)cc3[C@]1(C)CCN2C 101193513 RONZGPHCUYDSMY-QKMWGZLOSA-N 331.525 4.505 0 1 EJAF CCC1(CC)CCc2cccc(NC(=O)c3cccnc3Cl)c2O1 103185801 YOXKQTDYIFBFAG-UHFFFAOYSA-N 344.842 4.871 0 1 EJAF CCc1ccc([C@@H](O[C@@H]2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)cc1 103270936 UMUSLRLIVUOUJJ-AFXVXQJMSA-N 335.491 4.980 0 1 EJAF CNc1nnc(-c2ccc3[nH]cc(-c4c(F)cccc4F)c3c2)s1 204754793 NVAMEDJVKXMJQB-UHFFFAOYSA-N 342.374 4.673 0 1 EJAF CC[C@]1(C(=O)N[C@H](C)c2ccc(Cl)s2)[C@H](C)C1(Cl)Cl 299847367 FGFAVOCPUNMYNU-RGNHYFCHSA-N 340.703 4.799 0 1 EJAF CC(=O)c1ccc2nc(-c3cc(-n4cccc4)ccc3Cl)[nH]c2c1 587053015 YQEYYOXHLWFFGC-UHFFFAOYSA-N 335.794 4.877 0 1 EJAF O=C1c2ccccc2-c2cc(-c3ccc4nc[nH]c4c3)nc3cccc1c23 587106022 KCNCKBXRZUCJAZ-UHFFFAOYSA-N 347.377 4.990 0 1 EJAF C[C@@]1(CC2CCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351000 FTNXVTUBVDMBBP-FPOVZHCZSA-N 340.394 4.839 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(F)ccc1Cl)CC2=O 587468496 VQCMIOHRYRAJQD-QGZVFWFLSA-N 334.774 4.844 0 1 EJAF Cc1ccc(C(=O)c2c(C(F)(F)F)[nH]c3cc(F)ccc23)s1 587633334 AJBTWGHEDUYMSO-UHFFFAOYSA-N 327.302 4.927 0 1 EJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccccn1 587859783 IMBPIZRRUTWQSY-UHFFFAOYSA-N 334.206 4.640 0 1 EJAF Cc1c(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)oc2ccccc12 587874470 BXAZLFUQINKJQY-UHFFFAOYSA-N 334.306 4.538 0 1 EJAF Cc1cccc(-c2ccc([C@@H]3NCCc4c(C(=O)O)cccc43)cc2)c1 963132429 PTNWXPDTHJUTNZ-QFIPXVFZSA-N 343.426 4.595 0 1 EJAF Cc1nc(-c2cccc3ccccc23)sc1C(=O)N1CCCCC1 1772604166 JQWHYVXPIOVDNE-UHFFFAOYSA-N 336.460 4.898 0 1 EJAF CCCCN1CCC2(CCC(Cc3ccccc3)(N(C)C)CC2)C1 1857600002 SJJBITAWEHKMNH-UHFFFAOYSA-N 328.544 4.596 0 1 EJAF Fc1ccc2c(c1)CC[C@@H](c1nnc(-c3cccc(Cl)c3)o1)O2 1911574096 JFAKHHWQXYJBDS-HNNXBMFYSA-N 330.746 4.595 0 1 EJAF CCCc1nc2c(C)cc(Br)cn2c1Cc1ccccc1 73334991 AOXRMASEADNHMK-UHFFFAOYSA-N 343.268 4.949 0 3 EJAF COc1cc(O)ccc1C1=Cc2ccc(O)c(CC=C(C)C)c2OC1 14819470 VRTQHEPVVCLRMQ-UHFFFAOYSA-N 338.403 4.548 0 1 EJAF biogenic,in-vitro Cc1cc(F)ccc1C1=Nc2c(Cl)cccc2S[C@@H](C(=O)O)C1 28976835 RPMOOOLMOWNDHL-OAHLLOKOSA-N 349.814 4.857 0 1 EJAF CCN(CC)CCC[C@@H](C)Nc1c2c(nc3c1CCCC3)CCCC2 29562429 YKORLKMHNGQVSH-QGZVFWFLSA-N 343.559 4.762 0 1 EJAF Cc1cccc2c1CCc1ccccc1[C@@H]2OC1C[C@@H]2CC[C@@H](C1)N2C 101631227 RKIQFVVDNLFUNH-JXQFQVJHSA-N 347.502 4.825 0 1 EJAF O=C(c1ccc(C(F)(F)F)cc1)c1nccc2c1[nH]c1ccccc12 138980517 FHKLTXMZKQMWDB-UHFFFAOYSA-N 340.304 4.966 0 1 EJAF Nc1ncnc2c1sc1ncc(-c3ccc(C(F)(F)F)cc3)cc12 299858591 DWLIDYVUXMDVQO-UHFFFAOYSA-N 346.337 4.508 0 1 EJAF C[C@@H]1CCc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)[C@@H]1C 586990796 HGFMTZCQMRMEEO-VXGBXAGGSA-N 329.399 4.838 0 1 EJAF C[C@@H]1CCc2nc3ccc(O)c4c3c(c2[C@@H]1C)-c1ccccc1C4=O 586991904 XPIVQFCBZBKKLO-VXGBXAGGSA-N 329.399 4.838 0 1 EJAF COc1cc2[nH]c(-c3ccc(-c4nccs4)s3)nc2cc1C 587023608 NAVVEKMUFVYBBA-UHFFFAOYSA-N 327.434 4.732 0 1 EJAF COc1cc(OC)c2[nH]c([C@@H](C)Oc3ccc(Cl)cc3C)nc2c1 587067797 PMYZLLRQCUMFLD-LLVKDONJSA-N 346.814 4.682 0 1 EJAF Cc1ccc(Cc2nc3c(F)cnc(Cl)c3[nH]2)cc1C(F)(F)F 587095798 VQRAKOYGEWDPNI-UHFFFAOYSA-N 343.711 4.668 0 1 EJAF Nc1cccc2c1-c1nc3cccc4c3c(c1C2)-c1ccccc1C4=O 587105096 ODFCTSIQDGUTNU-UHFFFAOYSA-N 334.378 4.600 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(C)ccc1OC)CC2=O 587476069 CLTHNGZLKVFXHP-OAQYLSRUSA-N 340.419 4.542 0 1 EJAF O=C1C[C@H](c2cc(F)cc3cccnc23)Oc2c1ccc1c2CCCC1 587510156 VDIFAVLVJTWWML-HXUWFJFHSA-N 347.389 4.959 0 1 EJAF CCn1nc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587515697 OQBCHDFXJDCCFW-FQEVSTJZSA-N 346.430 4.642 0 1 EJAF Cc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1 587818552 IMTGVVOMNPUZEY-SGTLLEGYSA-N 348.259 4.829 0 1 EJAF COc1cccc(C2(c3nc4cc(OC)c(C)cc4[nH]3)CCCC2)c1 587933434 OGUZAPSBDHDXAU-UHFFFAOYSA-N 336.435 4.749 0 1 EJAF Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cccc(O)c2)n1 653668891 SDZFKPFEGAIRHE-LJQANCHMSA-N 331.419 4.647 0 1 EJAF C[C@H]1C[C@@]2(c3ccccc31)c1ccsc1CCN2Cc1cccnc1 962989869 ASHWPLSKMUZALR-KSFYIVLOSA-N 346.499 4.952 0 1 EJAF COC(=O)C(=CC[C@@H]1O[C@@H]2C=C(C)CC[C@@H]2[C@@H]1C)CCC=C(C)C 2356464590 PACASBDEISTIRK-OJAHFUOMSA-N 332.484 4.982 0 1 EJAF CC(C)(C)c1ccc(C2=C[C@@H](c3ccccc3F)n3ncnc3N2)cc1 101722618 KKLNFDGCVQKQJC-IBGZPJMESA-N 348.425 4.771 0 3 EJAF Cc1cc(C)c(N[S@](=O)c2cccc(C(F)(F)F)c2)c(C)c1 5846702 BMPSLHMGSNNHRY-QFIPXVFZSA-N 327.371 4.765 0 1 EJAF Cc1ccccc1-c1nc2ccccc2c(=NCc2ccccc2)[nH]1 473101505 JTSRLCLIMSITQQ-UHFFFAOYSA-N 325.415 4.639 0 1 EJAF Cc1oc(-c2ccsc2)nc1Cc1nc2cc(Cl)c(F)cc2[nH]1 587027584 VZEGCCPTGCDROG-UHFFFAOYSA-N 347.802 4.971 0 1 EJAF FC(F)(F)c1cnc2[nH]c(Cc3ccccc3C(F)(F)F)nc2c1 587106608 JXISFHDKLWWOPN-UHFFFAOYSA-N 345.246 4.586 0 1 EJAF Brc1cccc([C@H]2Cc3nc4cccc5c4c(c32)CC5)c1 587207654 IHWARUVMBGGVNC-OAHLLOKOSA-N 336.232 4.784 0 1 EJAF Cc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(C(F)(F)F)c1 587382606 QNHXSPWAXSBKGW-MRXNPFEDSA-N 335.325 4.611 0 1 EJAF CC[C@@H](OC)c1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587401955 UDCSVHAPLLFVOU-TZIWHRDSSA-N 339.435 4.555 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H]1CCc1ccccc1)O2 587404295 DKCOGQZCMUALGF-JTSKRJEESA-N 335.447 4.714 0 1 EJAF CCOc1ccccc1-c1cccc(-c2nc3ccc(C)nc3[nH]2)c1 587779613 BGGBOTFSLRDGTM-UHFFFAOYSA-N 329.403 4.999 0 1 EJAF COc1ccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c(OC)c1C 587786045 BMNHEMJRJNIEGQ-UHFFFAOYSA-N 337.206 4.862 0 1 EJAF COc1ccc([C@@H](c2ccccc2)c2nc3ccnc(Cl)c3[nH]2)cc1 587931738 DBVHDDGRLHAEOR-QGZVFWFLSA-N 349.821 4.800 0 1 EJAF Cc1ccc(-c2noc(C)c2[C@H]2NCCc3cc(Cl)ccc32)cc1 963390367 IKNOIJCCBSDREN-FQEVSTJZSA-N 338.838 4.847 0 1 EJAF CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)nn2ccccc12 1772616662 FAVAOUCVODXJPG-UHFFFAOYSA-N 342.398 4.845 0 1 EJAF C[C@]12CC[C@@](C3CCCC3)(O1)[C@H]1C=C[C@H](OC(=O)c3ccccc3)[C@H]12 1857604943 RLRMCNSTGPTOQP-WODKUCBQSA-N 338.447 4.526 0 1 EJAF O=C(O)[C@@H]1[C@H]2C=C[C@@H]3[C@H]4[C@@H]2[C@@H](CC=CC=Cc2ccccc2)[C@H]4C[C@H]31 2356458072 HBOLNRUBYUUVLM-ACLOPYJHSA-N 332.443 4.661 0 1 EJAF CCCc1c(-c2ccc(F)cc2)ncn1CCc1ccccc1OC 95565764 LYLQRGXZMXSCEB-UHFFFAOYSA-N 338.426 4.893 0 3 EJAF Oc1cc(-c2[nH]c(-c3cccnc3)nc2-c2ccncc2)ccc1Cl 28563509 AMZKSFNYIWXGDY-UHFFFAOYSA-N 348.793 4.560 0 1 EJAF C[C@@]1(c2ccc(F)cc2)CC(c2ccc(F)cc2)=Cc2ncnc(N)c21 29045879 RIAOLHVDTPNRIE-NRFANRHFSA-N 349.384 4.587 0 1 EJAF CC(C)(C)[C@H](C(=O)Nc1ncc(F)s1)c1ccc(Cl)cc1 45393766 MEMJXKSQWYPEDE-LBPRGKRZSA-N 326.824 4.704 0 1 EJAF COc1cccc2[nH]c(C(=O)O)c(Sc3ccc(Cl)cc3)c12 95584333 QMFHRDSAEGEEPT-UHFFFAOYSA-N 333.796 4.679 0 1 EJAF CN1[C@H]2CC[C@@H]1C[C@H](O[C@H](c1ccccc1)c1ccc(F)c(F)c1)C2 100834220 JBEBJQXFPAMUCH-OEMYIYORSA-N 343.417 4.696 0 1 EJAF COc1ccccc1CCC1CCN(CCc2ccc(F)cc2)CC1 218834496 ODSVRPCSYOYGLX-UHFFFAOYSA-N 341.470 4.722 0 1 EJAF FC(F)(F)Oc1ccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586882975 DOLLBMBYXHQGQG-BWCYYRKRSA-N 336.357 4.929 0 1 EJAF CC1(C)COc2c(-c3nc4cccc(Br)c4[nH]3)cccc21 586912962 YPAMTYYPKKPSPX-UHFFFAOYSA-N 343.224 4.662 0 1 EJAF Cc1nccc2nc(-c3ccc(COc4ccccc4Cl)o3)[nH]c12 587064279 HYENILXXEBXEET-UHFFFAOYSA-N 339.782 4.759 0 1 EJAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2ccc(C(C)(C)C)cc2[nH]1 587162893 FYKRCCAHCBLVBB-SFHVURJKSA-N 325.431 4.651 0 1 EJAF C[C@H](c1ccc(N(C)C)cc1)c1nc2ccc(Br)cc2[nH]1 587196852 YWCUKEQVULLCBV-LLVKDONJSA-N 344.256 4.543 0 1 EJAF CCCCCOc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587399315 IDNAYJCEWGQZRK-HXUWFJFHSA-N 339.435 4.853 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(O)cc(C(C)C)c1)CC2=O 587489599 OJIFAZNEANLCKJ-HXUWFJFHSA-N 340.419 4.880 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CS[C@H](C(C)(C)C)C1)CC2=O 587495013 MXIWHNSXMJBVFP-LPHOPBHVSA-N 334.481 4.600 0 1 EJAF Nc1c(Cl)cccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587499527 UWLWJMNNDMNEAN-QGZVFWFLSA-N 327.811 4.508 0 1 EJAF C[C@H]1C[C@@H](C)C[C@]2(C1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587817974 OABOKGALOZMJDV-JJHQXXDFSA-N 340.280 4.774 0 1 EJAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(OC(C)C)cc1 587871882 OYSQMPBGFZFPST-UHFFFAOYSA-N 340.398 4.864 0 1 EJAF c1ccc(Oc2ccccc2Cc2nc3cc4c(cc3[nH]2)OCO4)cc1 587949603 ILZVROBHCFRSGL-UHFFFAOYSA-N 344.370 4.675 0 1 EJAF CC[C@]1(Cc2nc3c(C)ccc(C)c3[nH]2)CC(=O)c2ccccc2C1 587959528 GGZKUNHNWWXYJK-JOCHJYFZSA-N 332.447 4.948 0 1 EJAF O=C(O)c1cc(F)cc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c12 587960996 HKCATVPMEHATIZ-UHFFFAOYSA-N 346.361 4.658 0 1 EJAF COC(C)(C)C=CC=C1COc2c(c(=O)oc3cccc(C)c23)[C@@H]1C 2356675406 UPLJVFKKUYCJEW-CQSZACIVSA-N 340.419 4.505 0 1 EJAF COc1ccc([C@@H]2CCc3ccc(O)c(CC=C(C)C)c3O2)c(O)c1 14819205 LCGZWKGCXCRMAL-FQEVSTJZSA-N 340.419 4.681 0 1 EJAF endogenous,in-man CCCCSC[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 28111294 GGCPETSUFBTBRA-IDHOSRKCSA-N 326.502 4.515 0 1 EJAF Cc1cc(C(=O)c2cc(N)ccc2N2CCC(C)CC2)cc(C)c1C 29320122 QDRSNQOUPOVJMN-UHFFFAOYSA-N 336.479 4.661 0 1 EJAF CC(C)CNC(=O)c1cnc(Nc2cccc(Cl)c2)cc1C(C)C 40875624 DQIGGVOKTRDGBB-UHFFFAOYSA-N 345.874 4.988 0 1 EJAF Cc1csc(NC(=O)c2cccc(Oc3ccccc3F)c2)n1 40898648 ZOKMNKWAIQWAMT-UHFFFAOYSA-N 328.368 4.635 0 1 EJAF O[C@]1(C(F)(F)F)CCCCc2c1[nH]c1c(Cl)cc(Cl)cc21 64560453 UYVPMSMQBOHCIJ-CYBMUJFWSA-N 338.156 4.951 0 1 EJAF CN1[C@H]2CC[C@@H]1C[C@H](O[C@@H](c1ccc(F)cc1)c1cccc(F)c1)C2 103271724 MIJCRUAXIVIMFX-BQJUDKOJSA-N 343.417 4.696 0 1 EJAF CCCCC[C@@H](O)CCC[C@@H](CCCCCCC(=O)O)C(C)=O 137018660 NLUSQVLHHLDOJF-QZTJIDSGSA-N 328.493 4.728 0 1 EJAF O=C1c2ccccc2-c2cc(Cc3ccsc3)nc3ccc(O)c1c23 586993326 FXCOXEAIVGFHOT-UHFFFAOYSA-N 343.407 4.804 0 1 EJAF CCCCOc1cc2nc(C(C)(C)Cl)[nH]c2cc1Br 587008174 IWJXFPVVMYBNDW-UHFFFAOYSA-N 345.668 4.978 0 1 EJAF C[C@H](c1nc2ccc(SC(F)(F)F)cc2[nH]1)n1cc(Cl)cn1 587079816 OMVUJBHTDBROSN-SSDOTTSWSA-N 346.765 4.634 0 1 EJAF C[C@H](c1ccc(N(C)C)cc1)c1nc2cc(Cl)c(F)c(F)c2[nH]1 587196379 UGSAQBLFGZDZKK-SECBINFHSA-N 335.785 4.712 0 1 EJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@H](O)CC3)c1 587365993 LWICWSJSAXURGQ-MRXNPFEDSA-N 331.371 4.636 0 1 EJAF COc1cc(C)c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1C(C)C 587397717 ANNDWTQGQPJFNY-HXUWFJFHSA-N 339.435 4.724 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1c[nH]c3cc(F)ccc13)CC2=O 587470263 GHZCOQVURCZQCB-LJQANCHMSA-N 339.366 4.672 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H]([C@@H]1CCCc3ccccc31)CC2=O 587477607 DTLORELFAYNTFM-IIBYNOLFSA-N 336.431 4.799 0 1 EJAF O=C1C[C@H](c2ccc(Cl)cc2O)Oc2c1ccc1c2CCCC1 587498196 DBJHGTUFBYQWDJ-GOSISDBHSA-N 328.795 4.631 0 1 EJAF COc1ccsc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587532029 OGQXGQZEUQPYKT-IBGZPJMESA-N 328.433 4.516 0 1 EJAF Nc1ccc(C(=O)Oc2c(-c3ccccc3)[nH]c3cc(F)ccc23)cc1 587635669 KVWJJOFCOSEBRE-UHFFFAOYSA-N 346.361 4.775 0 1 EJAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3cc(C(C)(C)C)ccc3[nH]2)cc1 587783988 CHFPHJHESQWZHL-DLBZAZTESA-N 348.446 4.804 0 1 EJAF C[C@@H](C1CCCC1)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587817156 AJDVFXCFJJBPCZ-RLFDGXBXSA-N 340.280 4.990 0 1 EJAF Brc1cc2nc(C=C3CCC3)[nH]c2cc1Br 587965031 MNJFAHKKHYKIFK-UHFFFAOYSA-N 342.034 4.655 0 1 EJAF CC=C[C@@H]1OC[C@@]2(COC(=O)NCCCCC)[C@@H](C)C=C(C)[C@H]1[C@H]2C 2356711851 CSSJDGXKUUQMTC-FIRLOTFOSA-N 349.515 4.712 0 1 EJAF COC(=O)c1c(C)nc(C)c(N=O)c1-c1ccccc1C(F)(F)F 6001950 VRENOHNRRMYDOZ-UHFFFAOYSA-N 338.285 4.569 0 1 EJAF COc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 8536353 XBOAMGVRMOKHNU-UHFFFAOYSA-N 345.377 4.953 0 1 EJAF OC(/C=C/c1ccc(Cl)c(Cl)c1)(C(F)(F)F)C(F)(F)F 13649237 AWSNERQRYGVAOR-ONEGZZNKSA-N 339.062 4.862 0 1 EJAF CN1C(=O)CC[C@]2(C)c3ccc(/C=C\c4ccccc4)cc3CC[C@@H]12 27314795 YLMDSHIOZFJIOC-HQPGMAAXSA-N 331.459 4.682 0 1 EJAF COc1cc(/C=C/c2ccc3ccccc3c2)cc(NC(C)=O)c1OC 28112246 FTFGEZDIWLCNNA-CMDGGOBGSA-N 347.414 4.986 0 1 EJAF FC(F)(F)c1cc(CC[C@H]2CCCNC2)cc(C(F)(F)F)c1 29553975 CYLAFHXBOUTAPB-SNVBAGLBSA-N 325.296 4.656 0 1 EJAF Cc1cc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)c1 43062579 NRCBXZPRZSUGCI-CYBMUJFWSA-N 331.847 4.537 0 1 EJAF CCCN(CCCNc1ccnc2cc(Cl)ccc12)CC1CC1 49051966 FJTIYFSORCYVSV-UHFFFAOYSA-N 331.891 4.812 0 1 EJAF Fc1ccc(Oc2cc(NCc3ccc(Cl)cc3)ncn2)cc1 82068380 OHWZNKSENLJHMJ-UHFFFAOYSA-N 329.762 4.674 0 1 EJAF Cc1ccc([C@@H]2N[C@H](c3ccc(C)cc3)C(C)(C)c3nnsc32)cc1 103278520 XDJIYQAXBWUUGY-PKOBYXMFSA-N 349.503 4.866 0 1 EJAF COc1cc(/C=C/COC(=O)CCCCCCC(C)C)ccc1O 138916140 MPGLKHMQOVOUKA-CSKARUKUSA-N 334.456 4.954 0 1 EJAF CCCC[S@@](=O)c1sc2nc(-c3cccs3)ccc2c1N 148058279 XGLOKAMWBLIULN-NRFANRHFSA-N 336.507 4.515 0 1 EJAF O=C(/C=C\CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 206702495 PKLGRWSJBLGIBF-QZTBCQRESA-N 341.451 4.558 0 1 EJAF O=C1CCCCC[C@]1(Cc1cnc[nH]1)c1ccc(Cl)cc1Cl 230558288 BDUDPRIYZSWHNS-KRWDZBQOSA-N 337.250 4.730 0 1 EJAF CCO[C@H]1CCCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586993209 UXDXLTDMBYWOBP-KRWDZBQOSA-N 345.398 4.566 0 1 EJAF FC(F)(F)c1cccc2nc(CNc3ccccc3Cl)[nH]c12 587061210 CQDYZDOIZSAMBK-UHFFFAOYSA-N 325.721 4.847 0 1 EJAF FC(F)(F)CCc1ocnc1-c1nc2cccc(C(F)(F)F)c2[nH]1 587091650 HHPOWKPGPXAQHB-UHFFFAOYSA-N 349.234 4.732 0 1 EJAF C[C@@H](c1nc2cc3cn[nH]c3cc2[nH]1)c1ccccc1C(F)(F)F 587099185 YNDZQBBAIZZAHR-SECBINFHSA-N 330.313 4.610 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccn1-c1cccc(C)c1C)O2 587391111 POIPJPAJBHFFOD-OAQYLSRUSA-N 346.430 4.691 0 1 EJAF CCC(CC)c1ncc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)s1 587413858 QFTNCNARRLXDFX-HNNXBMFYSA-N 330.453 4.644 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc3cnccc13)CC2=O 587489401 LXBCOCIFCQBORZ-HXUWFJFHSA-N 333.387 4.599 0 1 EJAF O=C1C[C@H](c2nccc3ccccc23)Oc2c1ccc1c2CCCC1 587516426 WZWWOFGERVXWSY-HXUWFJFHSA-N 329.399 4.820 0 1 EJAF Cn1ccc2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc21 587516961 YJOUJFKELSTMAB-OAQYLSRUSA-N 331.415 4.764 0 1 EJAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2cc(Cl)c(F)cc2[nH]1 587930793 PRTQAGNSZDZUPI-ZMZPIMSZSA-N 330.790 4.809 0 1 EJAF O[C@H](c1cc(F)ccn1)C1(c2ccc(Cl)c(Cl)c2)CCC1 653822861 WTYAITRTJMIGPR-OAHLLOKOSA-N 326.198 4.683 0 1 EJAF O=C(Nc1ccc2sc(-c3ccc(F)cc3)nc2c1)N1CCCC1 1772630745 PQSYUFBPGYQWCO-UHFFFAOYSA-N 341.411 4.730 0 1 EJAF COc1ccccc1C(=O)C(C)(C)C(=O)c1ccc(OC(C)C)cc1 1857573209 QKCFEZLDQAPNJJ-UHFFFAOYSA-N 340.419 4.574 0 1 EJAF C[C@H]1C[C@H](C(=O)Nc2nc3c(F)cc(F)cc3s2)CC(C)(C)C1 1857654188 JQCVAVSAPPEKPH-UWVGGRQHSA-N 338.423 4.975 0 1 EJAF C[C@@H](OCc1ccncc1)c1ncc(-c2ccc3ccccc3c2)[nH]1 1911573588 UWWFVLYQFJRTNN-OAHLLOKOSA-N 329.403 4.903 0 1 EJAF C[C]1N(C)c2ccccc2N1CC(=O)c1ccc(Cl)c(Cl)c1 2356825131 LGSDZTSJTSPADL-UHFFFAOYSA-N 334.226 4.642 0 1 EJAF CC(C)=CCC/C(C)=C/Cc1c(O)c2c(C=O)cccc2oc1=O 14656330 ASBKVAWLDVJWDU-GXDHUFHOSA-N 326.392 4.546 0 1 EJAF biogenic,in-vitro Cc1cccc(CNc2ncnn2-c2cccc(Cl)c2Cl)c1C 29126208 RATNEBASRULBQD-UHFFFAOYSA-N 347.249 4.803 0 1 EJAF Oc1nc2ncccc2c(O)c1-c1cccc(Oc2ccccc2)c1 29393030 FNYYDEXITVMRHZ-UHFFFAOYSA-N 330.343 4.500 0 1 EJAF CO/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc(OC)c(C)c1)O2 38792335 QZAHBLCOKNOTJV-MIMSMNLDSA-N 340.419 4.867 0 1 EJAF Cc1cccc(-c2ccc(C(=O)N(C)Cc3cccc(O)c3)s2)c1 73161280 ZZOJRUADVAFGBY-UHFFFAOYSA-N 337.444 4.701 0 1 EJAF CCCCC/C=C\C[C@@H](O)/C=C/C=C/CCC(=O)CCCC(=O)O 85589183 RUTQOBJLGHUCJC-ATHKOCGESA-N 336.472 4.591 0 1 EJAF endogenous,in-man CSc1ccc(-c2ccc3c(c2)SC(=N)N2CCCN=C32)cc1 95572052 YLIMEMZUUJQRIC-UHFFFAOYSA-N 339.489 4.568 0 1 EJAF CCC(=O)N1c2ccccc2N=C2CCCC(O)=C2[C@@H]1c1cccnc1 100632721 UFYVRKXPZUGDNT-NRFANRHFSA-N 347.418 4.648 0 1 EJAF COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3[nH]nc(C)c32)cc1 100634662 ICYHSBKPGPUABK-KRWDZBQOSA-N 337.423 4.577 0 1 EJAF CN1CC[C@]23CCCC[C@@H]2[C@@H]1Cc1ccc(OCc2ccccc2)cc13 100642657 IFDCSWVGBHHTOK-YFNKSVMNSA-N 347.502 4.954 0 1 EJAF Fc1ccc(-c2noc3c(-c4cncn5cccc45)cccc23)cc1 205212706 LMBQCQQYYXDLOR-UHFFFAOYSA-N 329.334 4.949 0 1 EJAF CC(C)/C=C1\C[C@@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1O 299870129 NOFDRMUQQIVAPE-KHKYKZCESA-N 326.480 4.802 0 1 EJAF in-vivo Cc1ccc(Cc2nc3cncc(Cl)c3[nH]2)cc1C(F)(F)F 587095364 UYFBLABXBWHIQL-UHFFFAOYSA-N 325.721 4.529 0 1 EJAF FC(F)Oc1ccc(-c2nc3ncc(Cl)c(Cl)c3[nH]2)cc1 587131106 XSPAAAUEJZAEHA-UHFFFAOYSA-N 330.121 4.533 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CSC)(c1ccccc1)CC2=O 587491077 ICTWWLPAIROTFN-HXUWFJFHSA-N 342.460 4.568 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccccc1SC)CC2=O 587493583 SKVWVIRKOOEUFJ-QGZVFWFLSA-N 328.433 4.773 0 1 EJAF Cc1cc(-c2[nH]c3cc(F)ccc3c2C(=O)C(F)(F)F)c(C)o1 587633815 NBCZOBQQZSYBPW-UHFFFAOYSA-N 325.261 4.929 0 1 EJAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(C)cc1 587862591 DNGCKDPMFAECEA-UHFFFAOYSA-N 332.325 4.875 0 1 EJAF Fc1ccc(-c2csc(-c3ccnc(OCC4CC4)c3)n2)cc1F 587921958 DPTQTKOOFJPKSB-UHFFFAOYSA-N 344.386 4.939 0 1 EJAF CC[C@]1(Cc2nc3cc(C)cc(F)c3[nH]2)CC(=O)c2ccccc2C1 587960807 NFIITISJXWXJNE-OAQYLSRUSA-N 336.410 4.778 0 1 EJAF COC(=O)[C@]1(C)CCC=C2[C@@H]1CC[C@H](C)[C@]2(C)CCC(C)=CCO 2356378297 FHDUTQINHATKQO-BVPXEZJJSA-N 334.500 4.657 0 1 EJAF CSCC[C@@H](c1nc2ccccc2[nH]1)n1c(C)nc2ccccc21 95567383 SIVTZUABHCFUMI-SFHVURJKSA-N 336.464 4.564 0 3 EJAF COc1ccccc1-c1noc2nc(Oc3ccc(F)cc3)ccc12 205223476 TXDRNWBVNJYZBW-UHFFFAOYSA-N 336.322 4.830 0 3 EJAF CCC[C@@H](C)n1c(CC)nc2c(-c3cnc(OC)cc3C)ccnc21 13487188 IMVZBWHKLFHFDD-CQSZACIVSA-N 338.455 4.734 0 1 EJAF C[C@H]1OC(=O)[C@@H]2C=C3CCCC[C@H]3[C@H](/C=C/c3nc4ccccc4o3)[C@H]12 28823095 RGEQAFDLUHUOJG-XLLDNDRQSA-N 349.430 4.765 0 1 EJAF Clc1ccc(O[C@@H](c2ccccn2)C2CCNCC2)c(Cl)c1 42922575 FWQBSLOVNYWJFZ-QGZVFWFLSA-N 337.250 4.508 0 1 EJAF CCO[C@H](c1ccc(Cl)cc1)[C@H](SC(C)(C)C)n1cnnc1 45364822 BNTABTHNDACXMC-CABCVRRESA-N 339.892 4.740 0 1 EJAF CN(Cc1coc(-c2ccc(Cl)cc2Cl)n1)Cc1ccco1 72101621 ZXOTUVKZXBTNBF-UHFFFAOYSA-N 337.206 4.873 0 1 EJAF CCOc1cccc(-c2cc(NCc3ccccc3OCC)ncn2)c1 82162447 QGYVENBKMFEKKN-UHFFFAOYSA-N 349.434 4.553 0 1 EJAF CCc1cnc(-c2cnc(NC3CCCC3)nc2-c2ccco2)s1 82165317 YMVPXJQHTLLGCI-UHFFFAOYSA-N 340.452 4.777 0 1 EJAF Cc1ccnc2nc(Oc3ccc(CN4CCCCC4)cc3)sc12 95558224 CITXJGCYXCNGEY-UHFFFAOYSA-N 339.464 4.778 0 1 EJAF COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@@H]1S2 101017866 XDVKKPZOVYWLDP-ZANVPECISA-N 329.248 4.588 0 1 EJAF Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12 141896932 SMMFXIYWMJSZLD-UHFFFAOYSA-N 343.390 4.577 0 1 EJAF COc1c(CC=C(C)C)c(O)cc2c(-c3ccc(O)cc3O)occ12 238747162 OXKVMFBAKVIYAC-UHFFFAOYSA-N 340.375 4.734 0 1 EJAF CC(=O)c1ccc2nc([C@H](C)CC(=O)c3ccc(Cl)cc3)[nH]c2c1 587070018 ONMKAGYANUXKQS-LLVKDONJSA-N 340.810 4.795 0 1 EJAF CC(=O)c1ccc2nc([C@@H](C)CC(=O)c3ccc(Cl)cc3)[nH]c2c1 587070019 ONMKAGYANUXKQS-NSHDSACASA-N 340.810 4.795 0 1 EJAF CCOC(=O)[C@@H](CC)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587108239 XTOIKYQQPKUYEX-ZDUSSCGKSA-N 345.398 4.503 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(N(C)C)c3ccccc13)O2 587388258 ZEQGTXRBPCFBLC-NRFANRHFSA-N 346.430 4.503 0 1 EJAF CCCc1c(O)ccc2c1O[C@](Cc1ccccc1)(C(C)C)CC2=O 587489738 PPJHMWRAUSXHEF-QFIPXVFZSA-N 338.447 4.947 0 1 EJAF COc1cc(F)ccc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587500794 CWRRXXVZYXWWRI-OAQYLSRUSA-N 340.394 4.594 0 1 EJAF O=C1C[C@]2(CCCc3cc(F)ccc32)Oc2c1ccc1c2CCCC1 587503277 DRHUPAKEGHNYHD-QFIPXVFZSA-N 336.406 4.902 0 1 EJAF COc1ccccc1C1CC2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587523580 KLIDLYTZHLAYIO-UHFFFAOYSA-N 348.442 4.856 0 1 EJAF O=C1C[C@@H](c2ncc(-c3ccccc3)[nH]2)Oc2c1ccc1c2CCCC1 587524970 LJIZGFKBTGJMEP-FQEVSTJZSA-N 344.414 4.662 0 1 EJAF CC(=O)Oc1c(-c2ccc(Cl)cn2)[nH]c2cc(Cl)c(F)cc12 587628805 QIBGHUBOJCMXID-UHFFFAOYSA-N 339.153 4.601 0 1 EJAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1 587784787 JGJJMMFIHGUBLS-ZWKOTPCHSA-N 342.398 4.660 0 1 EJAF COc1cccc2cc3c(nc12)[C@H]([C@]1(C)CCC(C)=C(C)C1)NCC3 963060697 WCJXOEYROQRVNV-FGZHOGPDSA-N 336.479 4.957 0 1 EJAF CC[C@@H](NC(C)C)c1ccc(Cl)c(C(=O)c2cccnc2)c1F 1772640878 FMRBFZZIVAQIPR-OAHLLOKOSA-N 334.822 4.554 0 1 EJAF C[C@]12Cc3cnoc3C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(C)O 263591593 NYIRPOUXYQWAQW-QJAIXKHESA-N 327.468 4.608 0 3 EJAF O=C(CSc1c[nH]c2ccccc12)Nc1nc2ccccc2s1 425909 RLBIAGGUGURUAE-UHFFFAOYSA-N 339.445 4.508 0 1 EJAF Cc1ccc2c(c1)[C@H]1[C@H](CO2)C(c2ccccc2)=NN1c1ccccc1 5823937 ZQOUCZOCNWBKAT-OFNKIYASSA-N 340.426 4.969 0 1 EJAF O=C(NCc1cccc(Cl)c1)Nc1nc(C2CCCC2)cs1 27518738 XBLUIKOFCUAYPE-UHFFFAOYSA-N 335.860 4.776 0 1 EJAF C[C@H]1[C@H]2[C@H](c3c(c4ccccc4[nH]c3=O)OC2(C)C)[C@@H]1c1ccccc1 169334491 YHGAEWTUAUUSBV-SBFOQGNTSA-N 345.442 4.832 0 1 EJAF Fc1ccc2nc(-c3cc(-n4cccc4)ccc3Cl)[nH]c2c1F 587049237 FEUTXUUKTKDJQK-UHFFFAOYSA-N 329.737 4.952 0 1 EJAF Fc1ccc(OCc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)cc1 587167979 BTZRNFUWENYLCG-UHFFFAOYSA-N 344.695 4.953 0 1 EJAF COc1cccc(-c2cc(CCCO)nc3c2oc2ccccc23)c1 587367703 ZGRAQSKOEHOOOK-UHFFFAOYSA-N 333.387 4.582 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)c(CC)c1)CC2=O 587476210 FODFSONJWJPELZ-FQEVSTJZSA-N 340.419 4.622 0 1 EJAF C[C@@]1(c2cccc3cc[nH]c23)CC(=O)c2ccc3c(c2O1)CCCC3 587526329 QPVZDHVANDYMCV-QFIPXVFZSA-N 331.415 4.927 0 1 EJAF COc1cccc(OCc2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)c1 587781535 WMGHGCZYWXNXQJ-UHFFFAOYSA-N 348.377 4.957 0 1 EJAF CCCCC[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587813972 RKMKSNWNXUSRPZ-BDJLRTHQSA-N 328.269 4.918 0 1 EJAF Cc1ccccc1C(C)(C)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587955260 LZTRXLRENIPTGB-UHFFFAOYSA-N 330.334 4.519 0 1 EJAF CCOC(=O)Cc1ccc2nc(/C=C(/C)CCC=C(C)C)[nH]c2c1 587969573 ZRTRTDUZFCDLFW-PTNGSMBKSA-N 326.440 4.818 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(Cc3ccc(Cl)cc3C2)N1 962953970 WZYURDNBTDPERK-IIBYNOLFSA-N 336.866 4.740 0 1 EJAF CC(C)[C@@H]1CCc2ccccc2[C@@]12NCCc1cc(Cl)ccc12 963391085 POHKPTZBQYRJMV-RXVVDRJESA-N 325.883 4.948 0 1 EJAF Cn1cc(-c2nn3cc(-c4ccc(F)cc4)nc3s2)c2ccccc21 1857534251 ATMVXFHNOWRXRS-UHFFFAOYSA-N 348.406 4.756 0 1 EJAF CC1(C)Nc2cc(-c3ccncc3)sc2C(=O)N1Cc1ccccc1 1857762370 IMFURASUGLYMJT-UHFFFAOYSA-N 349.459 4.614 0 1 EJAF C[C@H]1OC[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](N(C)C)CC[C@@]54C)[C@@H]2CC[C@@H]13 2356477866 KZDQCMANBVVZQK-WISGCMSASA-N 343.555 4.894 0 1 EJAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2C(=O)c3oc(C)c(C)c3C[C@]2(C)[C@@H]1C 2356523369 PLTDSFJXYWTYFF-TXRZWFJJSA-N 344.451 4.566 0 1 EJAF C[C@@](O)(c1cccnc1)c1nc(-c2ccc3ccccc3c2)cs1 61902553 YHEBBCZVPYXTJF-HXUWFJFHSA-N 332.428 4.614 0 3 EJAF CN(C)CCCC[C@H]1C[C@H]2c3ccccc3Cc3ccccc3N2O1 13436967 RUNAWWHMBJYHQQ-UGKGYDQZSA-N 336.479 4.574 0 1 EJAF CC[C@@H](C)Sc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1 13556497 NLCFBVOEASZKTQ-SECBINFHSA-N 343.279 4.558 0 1 EJAF COCOc1cc(-c2ccccc2)ccc1-c1ccc(C(=O)O)cc1 13603828 ZVZYIVVWSZRXTM-UHFFFAOYSA-N 334.371 4.702 0 1 EJAF CCCN(CCc1ccccc1)[C@H]1CCc2ccc3[nH]ccc3c2C1 13741740 WUEDXQPULXUQHI-FQEVSTJZSA-N 332.491 4.980 0 1 EJAF CCCC(=O)N(c1ccc(Cl)c(Cl)c1)[C@@H]1CCC[C@H]1N(C)C 28235713 ZKLIUIHGSFOUDG-HZPDHXFCSA-N 343.298 4.609 0 1 EJAF CSc1cc(N)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1 28371691 ODIZUHKZJZYZAL-UHFFFAOYSA-N 342.173 4.502 0 1 EJAF CCCN(CCC)[C@@H]1COc2c(cccc2-c2ccc(OC)cc2)C1 29338487 QWKYFMXJKILTAJ-IBGZPJMESA-N 339.479 4.788 0 1 EJAF C[C@H]1[C@H]2CC[C@H](c3ccccc3)CN2CC[C@@]1(C)c1cccc(O)c1 35075162 RBPDWVPVDMDPMQ-KMGZYFLFSA-N 335.491 4.938 0 1 EJAF CN(C)CCS[C@H]1Cc2ccccc2Sc2ccc(F)cc21 39291695 UFKZXTCJQLJXMG-SFHVURJKSA-N 333.497 4.869 0 1 EJAF COc1c(-c2c(C)cccc2C)cc2c(c1-c1nc(C)c(C)[nH]1)OCC2 45356597 HGFTUTVKJYIILP-UHFFFAOYSA-N 348.446 4.921 0 1 EJAF CN(CCc1ccccn1)Cc1coc(-c2cccc3ccccc23)n1 72101441 ZOFCZLLHDFVFPY-UHFFFAOYSA-N 343.430 4.564 0 1 EJAF Cc1ccc([C@@H]2Nc3ccccc3C(=O)N2[C@H]2C[C@@H]3CC[C@H]2C3)s1 95583304 KWUKLEPWCWWAGM-MCPREKNCSA-N 338.476 4.812 0 1 EJAF CC1=Cc2cc(C(=O)N3CCC[C@H]4c5ccccc5C[C@@H]43)ccc2C1 96169397 TYOQTKLEGURLGY-VXKWHMMOSA-N 329.443 4.591 0 1 EJAF CN(CCc1ccccc1)c1cc2c(c3c1ccn3C)[C@@H]1CC[C@@H]2O1 100615502 JHDCXRRGFDEQSP-PMACEKPBSA-N 332.447 4.763 0 1 EJAF CO[C@H](c1cc(C)no1)c1ccccc1COc1cc(C)ccc1C 103171625 XDUCXRWDTLINGL-NRFANRHFSA-N 337.419 4.915 0 1 EJAF CC[C@]1(C(=O)OCCc2csc(Cl)c2)[C@H](C)C1(Cl)Cl 103282929 OKXYEHAFIJMPME-QPUJVOFHSA-N 341.687 4.707 0 1 EJAF O=C(Nc1ccc(Cl)cc1)[C@H]1CCc2ccc3ccccc3c2O1 169348133 NBWWQUCHDXSAOD-GOSISDBHSA-N 337.806 4.826 0 1 EJAF Oc1cccc(-c2cc(-c3ccccn3)cc(-c3cccc(O)c3)n2)c1 473135450 PSZKEEJJKSYTPH-UHFFFAOYSA-N 340.382 4.889 0 1 EJAF CC(=O)C(C(C)=O)c1ccccc1-c1nc2cccc(C(C)(C)C)c2[nH]1 586880679 BAJWGDQADJNBJC-UHFFFAOYSA-N 348.446 4.789 0 1 EJAF Fc1cc(F)c2[nH]c(-c3cnc(Cc4ccccc4)s3)nc2c1 587021374 JXOMVCPOAQICGU-UHFFFAOYSA-N 327.359 4.555 0 1 EJAF Fc1cccc2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c12 587073051 AIDRWBYZQQCQGT-MRXNPFEDSA-N 329.806 4.693 0 1 EJAF Clc1ccc2c(c1)C[C@H](c1nc3cccc(Br)c3[nH]1)O2 587080411 MSDYPLXQCHEEOP-CYBMUJFWSA-N 349.615 4.655 0 1 EJAF COc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1Br 587207233 DOZHLBNFVNPNGZ-UHFFFAOYSA-N 340.220 4.772 0 1 EJAF CSc1ccc(C(=O)Cc2c(C)nc3cccc4c3c2CC4)cc1 587216573 FYCCXMHKXWNKCH-UHFFFAOYSA-N 333.456 4.789 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Cc3ccccc3)s1)O2 587411749 VKDKXGAXDAONSW-IBGZPJMESA-N 349.455 4.936 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](CC[C@@H]1C[C@H]3CC[C@H]1C3)CC2=O 587484591 SWMBYRUXXZFORW-CAOSSQGBSA-N 328.452 4.895 0 1 EJAF COc1ccc(CC[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587521859 CWUPOKXFULZJGL-GOSISDBHSA-N 336.431 4.541 0 1 EJAF CC(C)[C@]1(c2ccsc2N)CC(=O)c2ccc3c(c2O1)CCCC3 587531835 MQHJXRNPGDCHGP-FQEVSTJZSA-N 341.476 4.726 0 1 EJAF CC(=O)c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1 587533122 ULBVYKSOXDRDTL-MRXNPFEDSA-N 326.417 4.536 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC2CCC2)N1 587813431 CSIHYUJYGWAZRJ-MGPLVRAMSA-N 326.253 4.528 0 1 EJAF Cc1ccsc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587843246 HSHPWMBMHBWLCX-LKFCYVNXSA-N 340.261 4.582 0 1 EJAF C[C@]12CC[C@@H]3c4cc(-c5ccncc5)c(O)cc4CC[C@H]3[C@@H]1CCC2=O 1857759851 QUQRTYROXUUYJK-OITUCODZSA-N 347.458 4.879 0 1 EJAF O=c1[nH]c2sccc2c(O)c1-c1cccc(Oc2ccccc2)c1 13680032 ZHVOBYUGDXIPLT-UHFFFAOYSA-N 335.384 4.755 0 1 EJAF Clc1cccc(-c2ccc(N3CCSCC3)nc2)c1Cl 45258165 KKUKOKXFIRWXLU-UHFFFAOYSA-N 325.264 4.609 0 1 EJAF Cc1cc(-c2sccc2NC(=O)Cc2cccc3ccccc23)n[nH]1 64559152 WECVVDLKMBWACI-UHFFFAOYSA-N 347.443 4.781 0 1 EJAF CC(C)(C)c1ccc(Sc2ccccc2N2CCNCC2)cc1 95562497 QTTLTCXANBZETA-UHFFFAOYSA-N 326.509 4.545 0 1 EJAF Oc1sc(Nc2ccc(Cl)cc2)nc2c3ccccc3nc1-2 100831018 OVGMBACFFHPZAJ-UHFFFAOYSA-N 327.796 4.899 0 1 EJAF C[C@@H]1CC[C@@H]2C(C)(C)[C@H]3C[C@]12CC[C@@]3(C)OC(=O)Cc1ccncc1 169320426 DPHKDPSHQYZTCI-JZCCTDPDSA-N 341.495 4.798 0 1 EJAF Cc1nc(-c2ccc(Cl)cc2)sc1-c1nc2cnccc2[nH]1 587015177 ZQVGFJRQZYDEDE-UHFFFAOYSA-N 326.812 4.710 0 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340.633 4.606 0 1 EJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3c4c(ccc3[nH]2)CCCC4)n1 587079568 KXSTYSGZGNCYGO-LLVKDONJSA-N 328.847 4.930 0 1 EJAF Cc1nccc2nc(-c3ccc4ccc(Cl)c(Cl)c4n3)[nH]c12 587082713 CQGQSAZTUZUXPA-UHFFFAOYSA-N 329.190 4.788 0 1 EJAF COc1ccc2[nH]c(-c3ccc(F)cc3-c3ccc(C=O)cc3)nc2c1 587158407 LUYJOZNSNRNNCM-UHFFFAOYSA-N 346.361 4.857 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1c(O)cccc1C3 587206746 MINNSTWHNIMSKT-UHFFFAOYSA-N 335.362 4.723 0 1 EJAF CC(C)(C)OC(=O)N[C@H](c1nc2ccc(Cl)cc2[nH]1)C1CCCC1 587226089 OQHPBIDSZADZHB-HNNXBMFYSA-N 349.862 4.972 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccn1-c1cc(C)ccc1C)O2 587388815 BFWHVCFAVQXLHB-OAQYLSRUSA-N 346.430 4.691 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(C)c(O)c(C)c1)CC2=O 587478229 ACFPUONEYWDMNW-NRFANRHFSA-N 340.419 4.548 0 1 EJAF O=C1C[C@H](c2cccnc2C(F)(F)F)Oc2c1ccc1c2CCCC1 587504629 FRCBBMCEOFMGIL-MRXNPFEDSA-N 347.336 4.686 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(C)c(-n3cnc4ccccc4c3=O)c2c1 587643359 DLLNKKFAZAGGLD-CYBMUJFWSA-N 331.419 4.689 0 1 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O=C1c2ccc(O)cc2O[C@]2(CCC23CCC3)[C@@H]1c1ccc(F)cc1 587353258 OJSKQWNWDLAQOC-WIYYLYMNSA-N 338.378 4.593 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccccc3F)o1)O2 587385554 OYDMURUFTVOKHA-LJQANCHMSA-N 337.350 4.683 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(OC)c1Cl)CC2=O 587462826 RANMUBZHXPCDLR-QGZVFWFLSA-N 346.810 4.713 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S)cc1)CC2=O 587489018 AHEZMVJLHLITBD-IBGZPJMESA-N 328.433 4.514 0 1 EJAF Nc1ccc2c(c1)CCCC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587512560 YOIQCTOOPPQANI-QHCPKHFHSA-N 347.458 4.735 0 1 EJAF COc1c(C)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1C 587524353 MEYQVNLOSLZRAC-FQEVSTJZSA-N 336.431 4.897 0 1 EJAF CCC[C@]1(C(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600037 KILJMLLQFJKAMS-FXAWDEMLSA-N 326.392 4.549 0 1 EJAF CCOC(=O)c1[nH]c2ccc([C@@H](C)CC)cc2c1CC(F)(F)F 587639771 CKLVJAZEWJCHRQ-JTQLQIEISA-N 327.346 4.963 0 1 EJAF CCCCOc1ccc([C@]2(C)NCCc3c2sc(C)c3C)cc1 963018124 DWRHFHWGUPPWEX-FQEVSTJZSA-N 329.509 4.953 0 1 EJAF Cc1ccc(C(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)cc1 3648505 UOPWSCWEIVISCZ-UHFFFAOYSA-N 337.400 4.674 0 1 EJAF CC1=CC[C@@]2(C)CC[C@](O)(C(C)C)[C@H]2[C@@H](OC(=O)c2ccccc2)C1 5757692 YOLDXKHOBUWSGX-LGGPRVQUSA-N 342.479 4.756 0 1 EJAF Cc1cc2c(cc1-c1cc(C(=O)O)no1)C(C)(C)[C@@H](C)CC2(C)C 13557585 UWSDSQVGPVPJRF-LBPRGKRZSA-N 327.424 4.943 0 1 EJAF CC(C)(C)C(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1 13586458 KJCBHRQSYMTEIS-UHFFFAOYSA-N 331.419 4.795 0 1 EJAF COC(=O)[C@@H](Oc1ccccc1)c1ccc(Oc2ccccc2)cc1 39242779 WPUSHUWIGWCKBC-FQEVSTJZSA-N 334.371 4.772 0 1 EJAF Fc1cccc(Cl)c1Oc1cccc(F)c1OC1CCNCC1 66112442 LGPYPLZSWZJHBL-UHFFFAOYSA-N 339.769 4.541 0 1 EJAF COC(=O)c1cccc2[nH]c(/C=C\c3cccc(Cl)c3Cl)nc12 80343563 ZSYDSXJTOQRQQS-HJWRWDBZSA-N 347.201 4.827 0 1 EJAF O=C(O)c1cc(C2CC2)ccc1Cc1cncc(-c2ccccc2)c1 96173337 FVTFGFZQOPLSFR-UHFFFAOYSA-N 329.399 4.915 0 1 EJAF Cc1ccc(-c2nc(N)c3cc(CCc4ccccc4)sc3n2)o1 96907799 CZCQGKAJTJOUKQ-UHFFFAOYSA-N 335.432 4.627 0 1 EJAF Cc1c(F)ccc2nc(-c3cccc(-c4ccccc4CO)c3)[nH]c12 586895413 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EJAF FC(F)(F)c1cc2nc(C=C3CCC3)[nH]c2cc1Br 587965239 QFSOCZGNTHAVEP-UHFFFAOYSA-N 331.135 4.912 0 1 EJAF CC[C@]1(c2ccc(F)cc2F)c2cc(OC)ccc2CCN1C(C)C 962091473 NYUSLFXPQMJHKB-NRFANRHFSA-N 345.433 4.894 0 1 EJAF CCCCC/C=C/CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1772635922 LDOLPUAXOMUBJT-LKGOPFMKSA-N 348.483 4.570 0 1 EJAF CN(C)Cc1cn(Cc2ccccc2)c2ccc(Br)cc12 1857600563 OTLNXWZADBQJMI-UHFFFAOYSA-N 343.268 4.514 0 1 EJAF Oc1c(Cl)cccc1-c1cncn1Cc1cc2cc(F)ccc2[nH]1 1857746420 ZGCYXBMXCQRSEU-UHFFFAOYSA-N 341.773 4.578 0 1 EJAF CCCCCC(=O)CC[C@@H]1CCC(=O)[C@H]1CC=CCCCC(=O)O 2356671137 PCNTYYZBVYGRNZ-AEFFLSMTSA-N 336.472 4.713 0 1 EJAF CC(C)c1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1C(C)C 26276668 GYCRJGNKEMHGQV-UHFFFAOYSA-N 325.408 4.884 0 1 EJAF CCCCc1nc2cc(Cl)ccc2c2nc(-c3ccccc3)nn12 27208161 ZVVHMFIRNDDYIF-UHFFFAOYSA-N 336.826 4.941 0 1 EJAF C/C(=C\COc1ccccc1)CC/C=C(\C)[C@H]1CC(=O)C(C)(C)O1 29546176 NASZRPDIJHKXIU-IMASDTGBSA-N 328.452 4.875 0 1 EJAF C[C@@H](CNC(=O)C1CCC1)c1c(-c2ccccc2)n(C)c2ccccc12 36242989 BYIOPLBTHQLTCR-INIZCTEOSA-N 346.474 4.865 0 1 EJAF COc1ccc(-c2ccccc2)c2cc(C(=O)Nc3ccncc3)oc12 45390924 PEQXWQXGBZNNFU-UHFFFAOYSA-N 344.370 4.756 0 1 EJAF CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3csnn3)cc2)n1 49067120 APZIDMYPKSRDGT-UHFFFAOYSA-N 340.496 4.692 0 1 EJAF CCCCCC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12 87722802 QZEICWUXNUBJBN-UHFFFAOYSA-N 348.490 4.998 0 1 EJAF Fc1cc(F)cc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)c1 225187563 YCVRSDAYKPEEKM-UHFFFAOYSA-N 344.405 4.678 0 1 EJAF COc1cc(OC)c2[nH]c(-c3ccccc3-c3ccc(O)cc3)nc2c1 586898790 OPOVDXGBIPIKNR-UHFFFAOYSA-N 346.386 4.620 0 1 EJAF Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2cc(F)cc(F)c2[nH]1 587076211 QFNFKNVCZFNCBG-UHFFFAOYSA-N 344.752 4.656 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c(C)sc3ccccc13)O2 587414850 WMJJRZVWJHULML-FQEVSTJZSA-N 337.444 4.981 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)Cc2cccc3cccc1c23 587477611 DTMDOXLRKLOCAV-QHCPKHFHSA-N 344.410 4.915 0 1 EJAF O=C1C[C@@H](c2c(O)cccc2Cl)Oc2c1ccc1c2CCCC1 587510223 XNDZXVPBKBGPPX-KRWDZBQOSA-N 328.795 4.631 0 1 EJAF Cc1nc2c(C)cccn2c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587515960 SCRYSZILLIXAJG-IBGZPJMESA-N 346.430 4.536 0 1 EJAF CC[C@H](C)C[C@@]1(CC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598094 AOIIUAZXYWBQJZ-DHUIEDIVSA-N 340.419 4.939 0 1 EJAF CC[C@H](C)c1ccc2[nH]c(-c3ccccc3N)c(CC(=O)OC)c2c1 587641497 GIOUXDSQWONFCO-ZDUSSCGKSA-N 336.435 4.646 0 1 EJAF CC[C@H](C)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587955726 LEMOATIBQRKYQM-LURJTMIESA-N 337.139 4.738 0 1 EJAF c1ccc(-c2ccc3c(c2)CCN[C@@]32[C@@H]3CCO[C@@H]3C23CCCC3)cc1 962673091 ZOXBCTPNQYRYEE-AOHZBQACSA-N 345.486 4.674 0 1 EJAF Cc1cc(OCCCC(=O)Nc2ncc(Cl)s2)ccc1Cl 1146517340 PFQYNYXEUOGYNE-UHFFFAOYSA-N 345.251 4.556 0 1 EJAF Cc1ccc(-c2nnc(NC(=O)C[C@@H](C)CC(C)(C)C)s2)cc1 1772626195 DQBLZSRVEOGATF-CYBMUJFWSA-N 331.485 4.914 0 1 EJAF c1ccc(-c2[nH]c3ccccc3c2[C@@H]2CC(c3ccncc3)=NN2)cc1 1857630979 BLCNTYSYBCSDCY-FQEVSTJZSA-N 338.414 4.669 0 1 EJAF CC(C)c1ccc2c(c1)C(=O)C1(CCN(CC3CCCCC3)CC1)N2 1911580012 WVIUBPLUHLFTII-UHFFFAOYSA-N 340.511 4.833 0 1 EJAF O=C(NCc1ccccn1)c1c(-c2ccccc2)sc2ccccc12 61947984 UYKJKGCXQDJWMC-UHFFFAOYSA-N 344.439 4.893 0 3 EJAF FC(F)(F)c1ccc(COCC2(c3ccccc3)CCNCC2)cc1 18463 PJXOVMYBBBUBNC-UHFFFAOYSA-N 349.396 4.543 0 1 EJAF COc1ccc2c(c1)O[C@H](c1ccccc1)[C@H](c1ccccc1)C2=O 1611233 SNLGVKZKFXEDMG-IFMALSPDSA-N 330.383 4.795 0 1 EJAF Cc1ccc2c(c1)[C@]1(OC(=O)c3ccccc31)c1ccc(F)cc1O2 5832294 OGYJVSRSQAENOM-OAQYLSRUSA-N 332.330 4.702 0 1 EJAF COc1cc2c(cc1C(C)C)CC=C1C(C)(C)CCC[C@@]12C(=O)O 14442253 GHWYBNMQXBDDDB-NRFANRHFSA-N 328.452 4.834 0 1 EJAF biogenic O=C1Cc2c([nH]c3ccc(OCc4ccccc4)cc23)[C@H]2CC=CC[C@H]12 45303139 ZSRBXTYDRKHHDB-ROUUACIJSA-N 343.426 4.922 0 1 EJAF FC(F)(F)c1ccc(SC[C@H](c2ccccn2)c2c[nH]cn2)cc1 64553476 MLAPUIMOWWEFIC-CQSZACIVSA-N 349.381 4.748 0 1 EJAF Cc1ccc(C2=NN(C(N)=S)[C@H](c3ccc4ccccc4c3)C2)cc1 95582473 QAEQSYBSVNAKON-FQEVSTJZSA-N 345.471 4.543 0 1 EJAF CCN1[C@@H]2CC[C@@H]1CC(OC1c3ccccc3CCc3ccccc31)C2 101513046 DHRKSLQLVPJWDI-WOJBJXKFSA-N 347.502 4.907 0 1 EJAF Cc1cc2nc(-c3c(Cl)c(C(F)(F)F)nn3C)[nH]c2cc1Cl 587115825 BNRXLZKELAOMAU-UHFFFAOYSA-N 349.143 4.597 0 1 EJAF COc1cc(OC)c2[nH]c([C@H](C)CSc3ccc(F)cc3)nc2c1 587170147 JWDSZINTUQAZOH-LLVKDONJSA-N 346.427 4.615 0 1 EJAF COC(=O)Nc1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 587243281 IGGGFYCEWZXGMZ-UHFFFAOYSA-N 336.178 4.715 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccccc3O)cc1)O2 587402644 ASCYIPVLJWOSOL-OAQYLSRUSA-N 345.398 4.656 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1ccc(-c4cccc(C)c4)o1)[C@@H](C2)C3=O 587455110 IUMUSVUUSDQSSE-KSFYIVLOSA-N 346.382 4.752 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CCc3cc(CC)ccc31)CC2=O 587484644 TXVJNXILACNELN-QFIPXVFZSA-N 336.431 4.714 0 1 EJAF O=C1C[C@@H](CCc2nc3ccccc3o2)Oc2c1ccc1c2CCCC1 587527358 UFOXVTVGYSDRKV-OAHLLOKOSA-N 347.414 4.673 0 1 EJAF Cc1ccc(-c2cc(F)cc([C@@H](CC(=O)O)c3ncco3)c2)c(F)c1 1772655848 NYSBUVGSMWWLPZ-MRXNPFEDSA-N 343.329 4.535 0 1 EJAF CC1=CN2C=C(C)N(CC(=O)c3ccc(Cl)c(Cl)c3)[C]2C=C1 2356842399 OBPUNAOEXLBGJL-UHFFFAOYSA-N 334.226 4.618 0 1 EJAF c1csc(CNc2nc(Oc3ccncc3)c3sccc3n2)c1 61907018 TWZPJIAKVQCGNA-UHFFFAOYSA-N 340.433 4.552 0 3 EJAF CC1=C[C@@H](C)[C@@H](C)N(CCNC(=O)Nc2ccccc2)c2ccccc21 5550796 HNGRQKPBSRFERM-SJLPKXTDSA-N 349.478 4.756 0 1 EJAF CSc1ccc2c(c1)C([C@@H](C)c1ccccn1)=C(CCN(C)C)C2 13493460 SOZIYETWMOLCLB-HNNXBMFYSA-N 338.520 4.869 0 1 EJAF CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12 14945729 AETVKDYDELIZIP-UHFFFAOYSA-N 337.267 4.878 0 1 EJAF O=C1OC[C@H]2[C@@H](/C=C/c3ccc4ccccc4n3)[C@@H]3CCCCC3=C[C@@H]12 34802851 GZOGKWJVAKZXQL-PQTXGELWSA-N 345.442 4.784 0 1 EJAF CCCC[C@@]1(C(=O)O)CCc2c1[nH]c1c(Cl)ccc(Cl)c21 36350381 NDKUXQXILLYKKZ-MRXNPFEDSA-N 326.223 4.934 0 1 EJAF CN1C[C@](O)(c2ccc(-c3ccccc3)cc2)Sc2ccccc21 73168477 ZYLBGTMYOVOPCM-OAQYLSRUSA-N 333.456 4.741 0 1 EJAF Cc1ccc2c(c1)[C@H](C)N(C(=O)c1ccc(Cl)cc1)[C@H](C)CO2 73196185 WPRSJKBTUKBEIT-KGLIPLIRSA-N 329.827 4.633 0 1 EJAF CN1[C@H]2CC[C@@H]1C[C@H](N[C@@H](c1ccccc1)c1ccc(Cl)cc1)C2 103238155 NIYGPRSVPKAIKA-WOZUAGRISA-N 340.898 4.644 0 1 EJAF CO[C@@]1(C)CC/C=C(/C)CCC2=C(C)CO[C@H]2/C=C(\C)CC[C@@H]1O 169333712 LRMBVPPNMSRMSA-MFMXTORMSA-N 334.500 4.715 0 1 EJAF CC(=O)c1ccc(-c2cccc(-c3nc4ccc(CO)cc4[nH]3)c2)cc1 586881092 SGJWQVJGFKNAKD-UHFFFAOYSA-N 342.398 4.592 0 1 EJAF Oc1ccc(-c2cccc(-c3nc4c(F)cnc(Cl)c4[nH]3)c2)cc1 586898660 RRERSRHPAPSMJH-UHFFFAOYSA-N 339.757 4.790 0 1 EJAF Cc1c(-c2cnccn2)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587098950 XGCLOSCNIKXSFL-UHFFFAOYSA-N 337.382 4.520 0 1 EJAF C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cncc(Cl)c2[nH]1 587114367 SNLOKUPOWCAHQX-VIFPVBQESA-N 339.748 4.976 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(F)cc(F)c1)CC2=O 587469408 ZNTZADXRRZDZGA-LJQANCHMSA-N 332.346 4.504 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccccc1OCC)CC2=O 587477879 HROFCWFMTMQZLE-NRFANRHFSA-N 340.419 4.624 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CCCc3ccc(C)cc31)CC2=O 587478458 GGLKYOPNHTYVOA-QFIPXVFZSA-N 336.431 4.850 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc3ccccc3c1O)CC2=O 587481092 MISXTLGFQCXHNX-HXUWFJFHSA-N 348.398 4.910 0 1 EJAF CC(C)OC1CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3 587524646 PLLUIXNSFKPJAJ-UHFFFAOYSA-N 328.452 4.637 0 1 EJAF CC1CCC([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587603934 QDKLNMUFXOPXOL-DIRTYUSWSA-N 338.403 4.549 0 1 EJAF COC(=O)Cc1c(-c2ccc(F)cc2)[nH]c2c(C)cc(Cl)cc12 587624502 KQGGMUNZJHYKQQ-UHFFFAOYSA-N 331.774 4.651 0 1 EJAF Cc1ccc(-c2[nH]c3c(C)cc(Cl)cc3c2Cn2cncn2)cc1 587626163 DLFPKIXXYYIEEG-UHFFFAOYSA-N 336.826 4.745 0 1 EJAF CSc1ccc(-c2csc(-c3cccc(C(=O)O)c3)n2)cc1 587925083 NOSHGZFYMORUPU-UHFFFAOYSA-N 327.430 4.897 0 1 EJAF COc1ccc2c(c1)C[C@]1(C2)NCCc2cc(-c3ccccc3)ccc21 962671879 UZPXXXWYMPEEDC-DEOSSOPVSA-N 341.454 4.502 0 1 EJAF COc1ccc(-c2c3c(nc4cccnc24)-c2ccccc2OC3)cc1 1857543911 HOYKMCPMSNIIJX-UHFFFAOYSA-N 340.382 4.865 0 1 EJAF Cc1csc(-c2cnc3[nH]c(CCc4ccc(F)cc4)nc3c2)c1 1857549192 KBHPSERWHAVBKQ-UHFFFAOYSA-N 337.423 4.919 0 1 EJAF Cc1cc2c3ccccc3n3c2c2c1O[C@]1(C)C[C@H]2[C@H](C[C@@H]1O)C3(C)C 5160448 SIYXICWJEWHFMI-YQNCCBLMSA-N 347.458 4.857 0 1 EJAF endogenous,in-man C=C=C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13671391 GQPXVXIHIGBNQC-QQDYDMGUSA-N 344.539 4.708 0 1 EJAF O=C(O)c1ccc([C@@H]2Nc3ccc4ccccc4c3[C@H]3OCC[C@H]32)cc1 13979838 QPAPROIOMJFPII-YYWHXJBOSA-N 345.398 4.782 0 1 EJAF COc1cc(Cl)ccc1C(=O)Nc1cc(Cl)c(Cl)cc1O 84732803 VGJDGTDQFFOTAS-UHFFFAOYSA-N 346.597 4.613 0 1 EJAF O=C1NC[C@H](c2ccccc2Cl)[C@H]1c1ccc(Cl)c(Cl)c1 96929867 UUNYJDCLTZOEDK-IAQYHMDHSA-N 340.637 4.644 0 1 EJAF O=c1c2sc3ccccc3c2[nH]c(=S)n1-c1c(F)cccc1F 101510110 OTQOQRGRTCRFBN-UHFFFAOYSA-N 346.383 4.541 0 1 EJAF CCCCCn1cc2c(=O)n(Cc3ccccc3)nc-2c2ccccc21 299864501 RNJBGGHADWQYKY-UHFFFAOYSA-N 345.446 4.541 0 1 EJAF CCC(C)(C)c1ccc(-c2nc3cc4c(cc3[nH]2)CCC(=O)N4)cc1 586880339 FKFWTYKJUDPIKP-UHFFFAOYSA-N 333.435 4.802 0 1 EJAF CCc1ccc(-c2nc(-c3nc4ccc(OC)cc4[nH]3)cs2)cc1 587016033 NPNXELUVOTYGGG-UHFFFAOYSA-N 335.432 4.924 0 1 EJAF Cc1cc(Cl)ccc1O[C@H](C)c1nc2cc3cn[nH]c3cc2[nH]1 587068040 WRQPGJILINXXDJ-SNVBAGLBSA-N 326.787 4.541 0 1 EJAF C[C@]1(CCC2CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351589 GRAWISUBGZOHBZ-TZIWHRDSSA-N 340.394 4.839 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Cl)ccc1OC(C)C)O2 587379369 UIEUKOHSFWOJDL-SFHVURJKSA-N 345.826 4.724 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccn(-c3cc(C)ccc3C)c1)O2 587392397 ZDGWBLKISPRFLO-NRFANRHFSA-N 346.430 4.691 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OC3CCCC3)cc1)O2 587404100 VEDWFWXLCKCIAH-FQEVSTJZSA-N 337.419 4.605 0 1 EJAF CC[C@@]1(c2ccccc2OC)CC(=O)c2ccc3c(c2O1)CCCC3 587527496 VVUWHQNTBOZWQV-QFIPXVFZSA-N 336.431 4.845 0 1 EJAF CC[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587811558 GRJYHRYVEQSIQK-KZULUSFZSA-N 348.259 4.776 0 1 EJAF Cc1sccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587843209 HHKFBCLPIVQAIT-VXJOIVPMSA-N 340.261 4.582 0 1 EJAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc2ccccc2n1 587871644 LVGYICGLTRPCBM-UHFFFAOYSA-N 333.366 4.625 0 1 EJAF COc1ccc2c(c1)CCC=C2Cc1nc2cnc3ccccc3c2[nH]1 587934259 HHHGODZLFWREMP-UHFFFAOYSA-N 341.414 4.692 0 1 EJAF CC(=O)c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)[C@@H](C)S2 61896308 WQNHWCZGFFBXOA-GFCCVEGCSA-N 345.851 4.570 0 3 EJAF Clc1cccc(CNc2ccn3nc(-c4ccccc4)cc3n2)c1 61905566 VATDDDNXTBNVDL-UHFFFAOYSA-N 334.810 4.662 0 3 EJAF CC1(C)CCC[C@]2(C)Oc3cc(Br)c(O)cc3C[C@@H]12 13380973 ZERJYIYMIXACEB-HOCLYGCPSA-N 325.246 4.675 0 1 EJAF biogenic CCOC(=O)c1oc2cc(-c3cccc(Cl)c3)cc(O)c2c1C 28382725 YRKXSRAHYMVIFT-UHFFFAOYSA-N 330.767 4.944 0 1 EJAF C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)C(c3cc[nH]n3)=CC[C@H]12 36322879 NRHKVTYEWPUDKS-DSLZYOQDSA-N 338.495 4.727 0 1 EJAF COc1ccccc1N1Cc2cccc(OC)c2OCc2ccccc21 71332917 FUDAWQQKISVDDX-UHFFFAOYSA-N 347.414 4.935 0 1 EJAF Cc1cnc(-c2cnc(NC3CCCC3)nc2-c2ccccc2C)o1 82177102 CUCDYCSLHNUQNG-UHFFFAOYSA-N 334.423 4.770 0 1 EJAF CCOP(=O)(OCC)[C@H]1C[C@@H](c2cccc3ccccc23)ON1C 95590313 FSYBTSHBCOMMHA-ROUUACIJSA-N 349.367 4.740 0 1 EJAF Cc1ccc2c(c1O)[C@@]1(C)CC[C@H]3[C@@](C)(CO)CCC[C@]3(C)[C@H]1C2 148007123 QLLVZMNPEACNBC-HFQQBTNDSA-N 328.496 4.729 0 1 EJAF Cc1ccc(SCc2nc3ccnc(Br)c3[nH]2)c(C)c1 586963981 TVVLKLATXBDHDV-UHFFFAOYSA-N 348.269 4.630 0 1 EJAF COC(=O)c1ccc(Oc2ccc3nc(C(C)(C)Cl)[nH]c3c2)cc1 587009145 XFTOOXZHMFEOOR-UHFFFAOYSA-N 344.798 4.616 0 1 EJAF COc1cc(-c2nc3cc(C)cnc3[nH]2)cc(Cl)c1OCC(C)C 587045676 BPLXNOXOJDDGQU-UHFFFAOYSA-N 345.830 4.630 0 1 EJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3cc(Br)cc(F)c3[nH]2)c1 587161456 OGDGRQKLBCVIFX-RYUDHWBXSA-N 349.178 4.875 0 1 EJAF Cc1cnc(Cl)c2[nH]c([C@H](C)CSc3ccc(F)cc3)nc12 587170135 JLCWELRKIGIPPV-SNVBAGLBSA-N 335.835 4.955 0 1 EJAF Fc1cccc(-c2cc3c4c(cccc4n2)CC3)c1Br 587210298 NKCCPYUKSCBSKG-UHFFFAOYSA-N 328.184 4.902 0 1 EJAF CCOC(=O)[C@H](Cc1ccc(C)cc1)c1cc2c3c(cccc3n1)CC2 587211649 IJEJOVAGEXATJT-LJQANCHMSA-N 345.442 4.531 0 1 EJAF Nc1c(-c2nc3ccc(Br)cc3[nH]2)ccc2ccccc12 587254638 SWGQTEPQHIJUKR-UHFFFAOYSA-N 338.208 4.728 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C)c(OC(F)F)c(C)c1)O2 587382709 NXNSIVOQIKEEHP-INIZCTEOSA-N 347.361 4.502 0 1 EJAF CCCc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC 587399514 KLKGRNWVMQMTSQ-HXUWFJFHSA-N 339.435 4.635 0 1 EJAF CCCC1(CCC)N[C@H](C)Cc2cc(Br)c(F)cc21 587813705 PJHPXYUZIWHRQX-LLVKDONJSA-N 328.269 4.918 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2CCCC[C@H]2C)N1 587818899 GFNHVLKBMQXION-NRVFGDBUSA-N 340.280 4.990 0 1 EJAF COc1cccc(CCc2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c1 587930546 HSYHSLWKAQECSL-UHFFFAOYSA-N 338.304 4.515 0 1 EJAF Clc1cncc2nc([C@H](Cc3ccccc3)c3ccccc3)[nH]c12 587956276 QEQCQTIRZXKTKE-MRXNPFEDSA-N 333.822 4.986 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@]1(C)CCCCCCC(=O)O 963242365 PLWKEJXRNSIPSV-UTKZUKDTSA-N 331.500 4.984 0 1 EJAF NC(=S)c1cccc(-c2cc(CCC(F)F)c3[nH]ccc3c2)c1 1857594494 BSPNKXSRHOGPEH-UHFFFAOYSA-N 330.403 4.667 0 1 EJAF CO[C@@H]1OC[C@@H]2C1=CCC=C(C)C[C@H](O)[C@@H]2[C@@H](C)CCC=C(C)C 2356521764 KXOPCOTWHYFFPC-JOZSIVFUSA-N 334.500 4.631 0 1 EJAF CCCCCCC1=NO[C@@H](c2ccsc2)[C@@H]1C(=O)NCCCC 4214383 IERFYDSFZYIFTN-SJORKVTESA-N 336.501 4.678 0 1 EJAF O=C(O)c1cc2cccc(F)c2n1Cc1ccc(Cl)c(Cl)c1 13588883 BFIFONQPMYJRRC-UHFFFAOYSA-N 338.165 4.834 0 1 EJAF COc1cc(/C=C2/c3ccccc3C(=O)c3ccsc32)ccc1O 35080134 BJDQGGKXNPRQBU-YBEGLDIGSA-N 334.396 4.596 0 1 EJAF O=C1NC(=O)c2c1c1c(c3sc4ccccc4c23)Cc2ccccc2-1 35242293 VHADLUAWNCNLRG-UHFFFAOYSA-N 341.391 4.509 0 1 EJAF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCc1ccccc1 100640262 NJUNEVWBOUTAKR-IMRHEYAYSA-N 335.491 4.549 0 1 EJAF O=C1O/C(=C/c2ccccc2)C=C1Cc1ccc(Br)cc1 103168845 MLTWCLJCAKBPDU-GZTJUZNOSA-N 341.204 4.516 0 1 EJAF CCc1cc(F)ccc1-c1nc(-c2ccc3[nH]c(=O)oc3c2)cs1 207631093 DRSYWKOJKRKJCY-UHFFFAOYSA-N 340.379 4.613 0 1 EJAF Fc1c(Br)cc2nc(-c3ccoc3C3CC3)[nH]c2c1F 586902011 SELQUAKPKRYNLY-UHFFFAOYSA-N 339.139 4.741 0 1 EJAF CCc1ccc2[nH]c(-c3ncc(NC(=O)OC(C)(C)C)s3)nc2c1 587023655 SKAJPYOIRFFFJT-UHFFFAOYSA-N 344.440 4.596 0 1 EJAF Cc1cc(C)c2[nH]c(C[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)nc2c1 587203629 GCRLICFWXCJKPF-HNNXBMFYSA-N 345.487 4.662 0 1 EJAF Nc1c(-c2nc3c(Cl)c(Cl)cnc3[nH]2)ccc2ccccc12 587254676 URRNSNUBOPETAK-UHFFFAOYSA-N 329.190 4.667 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H](C)C[C@H](c3ccccc3)C1)O2 587406060 DVPAXOWZPLJPQL-GIMINZRKSA-N 335.447 4.885 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc(F)ccc1OCC)CC2=O 587469125 WNJYECYMFGMWMO-IBGZPJMESA-N 344.382 4.589 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(Cl)s1)CC2=O 587493324 FUDIJTLYSMGEBV-QGZVFWFLSA-N 336.840 4.940 0 1 EJAF CCOc1cc(-c2cccc(F)c2)nn1CCCCc1ccccn1 587871197 CPJKFXUWLGWCST-UHFFFAOYSA-N 339.414 4.506 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(C(=S)Nc3cccc(Cl)c3)n1)O2 587876181 MBVMDWNYPYLRRT-UHFFFAOYSA-N 345.786 4.693 0 1 EJAF FC(F)(F)c1ccc(Nc2cc3nc(C4CCCC4)[nH]c3cn2)nc1 1857639916 ZGCYAFNZNZBPBG-UHFFFAOYSA-N 347.344 4.773 0 1 EJAF CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](C)[C@H](O)C[C@H]2[C@@]1(C)C=C(C)C=CC(=O)O 2356377574 FFRJHWIQULDGGE-QDRUEPRISA-N 344.495 4.755 0 1 EJAF O[C@H](c1ccc(-c2ccccc2)cc1)c1nc(-c2cccc(F)c2)c[nH]1 61908193 SLQXODZXTXJMSI-OAQYLSRUSA-N 344.389 4.965 0 3 EJAF COc1ccccc1CCn1cnc(Cc2ccccc2)c1C(C)C 95564759 HUDNWVYATRZGEW-UHFFFAOYSA-N 334.463 4.849 0 3 EJAF CCCCC(=C=C1CCCC[C@@H]1O)[C@H]1CCCN1C(=O)OC(C)(C)C 1659691 XEUXNAJQZBXTMJ-FWZRCDJUSA-N 349.515 4.963 0 1 EJAF COc1ccc(C[C@H]2CC(c3cccc4ccccc34)=NO2)cc1OC 103212107 HZQPMBHFTNHCRM-KRWDZBQOSA-N 347.414 4.593 0 1 EJAF Cc1ccc(-c2ccc(C[C@]3(C)SC(=O)[C@@H](C)C3=O)cc2)s1 169720256 WKHYKAJCGGSRGA-SGTLLEGYSA-N 330.474 4.503 0 1 EJAF Cc1nc2c(C)ccc3c2c(c1C1CCOCC1)-c1ccccc1C3=O 587101236 LAISLHOTWXOYRY-UHFFFAOYSA-N 343.426 4.957 0 1 EJAF Nc1c(-c2nc3cc(Cl)c(Cl)nc3[nH]2)ccc2ccccc12 587254409 PIYCBUGMODMUAV-UHFFFAOYSA-N 329.190 4.667 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(-c3ccn(C)n3)c(C(=O)C(F)F)c2c1 587642687 PIGDKPFYNQEGAA-SNVBAGLBSA-N 331.366 4.530 0 1 EJAF C[C@H]([C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21)C(C)(C)C 587817900 FKRSJOIILPYPRA-FCHSOHFDSA-N 328.269 4.846 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C2CCCCC2)N1 587819459 IDEZONUTPDSJBQ-MGPLVRAMSA-N 326.253 4.744 0 1 EJAF CC[C@@H]1C(=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C 2356392142 QCJJVDOQIBEJFX-YHPREKNOSA-N 329.528 4.742 0 1 EJAF Cc1ccc2ccccc2c1[C@H](O)c1nc(-c2ccccc2F)c[nH]1 61895549 BPDHBNMVSCHHNF-FQEVSTJZSA-N 332.378 4.759 0 3 EJAF Cc1noc(C)c1-c1ccc(C(=O)NC2CCCCC2)c2occc12 61907197 CNVDMKCDSNWRQK-UHFFFAOYSA-N 338.407 4.767 0 3 EJAF Fc1ccc(/C=C/COCC2CCN(Cc3ccccc3)CC2)cc1 1536170 GDNADCXFLBULNM-QPJJXVBHSA-N 339.454 4.768 0 1 EJAF Cc1ccc2c(c1)C=C[C@H](/C=C/c1ccc(O)c3ncccc13)N2C 5931048 XPYQLKYQNTWAII-YOCVDRLZSA-N 328.415 4.794 0 1 EJAF CC[C@H](c1ccc(Cl)cc1)[C@H](c1ccc(OC)cc1)n1cncn1 6424485 GKZYQWVDNLTPEU-MOPGFXCFSA-N 341.842 4.723 0 1 EJAF CC(=O)O[C@@H]1CC(C)(C)[C@@H]2CCC3=C[C@](O)(C(C)C)CC[C@@H]3[C@@]2(C)C1 13303067 KGANMLYITYVGQK-SBOYYNGUSA-N 348.527 4.878 0 1 EJAF biogenic C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CC[C@@H]4CCCC(=O)[C@@]43CC[C@@H]12 13558977 WHQMWJHCVJTYJW-UCEOJRNRSA-N 330.512 4.739 0 1 EJAF Cc1cccc(C(=O)O[C@H](CCN(C)C)c2ccc(Cl)cc2)c1C 13684916 GZRCSMMFRAKPDS-LJQANCHMSA-N 345.870 4.807 0 1 EJAF CCNc1ccccc1-c1ccccc1NC(=O)Cc1ccc(O)cc1 27716111 REDALYKSMQNCMH-UHFFFAOYSA-N 346.430 4.672 0 1 EJAF O=N/C=C1\C=CC=CN1CCCCCCCN1C=CC=C/C1=C\N=O 33969021 NJSMUQMHXZRXQC-YWNVXTCZSA-N 340.427 4.924 0 1 EJAF in-vitro COC(=O)C[C@@H](C)CC[C@H]1C(C)=CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C 36374552 POYDSQYENWJRER-MOMZRRJVSA-N 336.516 4.735 0 1 EJAF O=C(NCc1ccncc1)c1ccccc1-c1cccc2ccccc12 49053947 KBMZKSGPLSCAMG-UHFFFAOYSA-N 338.410 4.832 0 1 EJAF O=C(c1ccc(N2CCCC2)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 64548708 WHWWWZRKUCPUHG-RTBURBONSA-N 325.839 4.927 0 1 EJAF c1cc2[nH]c(-c3ccsc3)cc2c(Nc2ccc3c(c2)OCCO3)n1 82079273 KGGHRRRCNZACEU-UHFFFAOYSA-N 349.415 4.806 0 1 EJAF C[C@H](S[C@H](CC(=O)c1ccc(Cl)cc1)C(=O)O)c1ccccc1 84602702 KEEAMHVLMJSODO-YVEFUNNKSA-N 348.851 4.860 0 1 EJAF COc1cc(Nc2ncnc3c2sc2ccccc23)cc(OC)c1 95574695 GFUOWRQBWPPCAN-UHFFFAOYSA-N 337.404 4.605 0 1 EJAF CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)[C@@H]3CC[C@@H]2C3)cc1 101259007 LGVZBTDYYYXPGR-HZPDHXFCSA-N 342.435 4.570 0 1 EJAF COC(=O)/C=C(C)/C=C/C=C(\C)CCc1c(C)cc(N(C)C)cc1C 150210625 YILVHLHLHWMCKW-LJUGQVFKSA-N 341.495 4.924 0 1 EJAF CCN(CC)CCNc1c2c(nc3cc(Cl)ccc13)CCCC2 169306814 IMWJWEHLDSAWPA-UHFFFAOYSA-N 331.891 4.521 0 1 EJAF C[C@@H](C(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 299881393 NXUKXLFHUUSMLL-UIXYQLKESA-N 346.511 4.935 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc3cccc4c3c1CC4)O2 587406642 TUMDNKCVTMYDQU-HSZRJFAPSA-N 343.426 4.710 0 1 EJAF COc1ccc(F)c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587503312 GFNDGDPIPVDFGL-OAQYLSRUSA-N 340.394 4.594 0 1 EJAF C[C@@]1(C2CCCCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600856 CNEGPCCAQHUGRQ-NQIIRXRSSA-N 338.403 4.693 0 1 EJAF CC[C@H](C)[C@H](CC)[C@@]1(C)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962574227 PKUIOPBFSGQBAX-WLNNIECUSA-N 333.516 4.868 0 1 EJAF COC(=O)C[C@H](C)CC[C@@]1(C)[C@@H]2CCC[C@](C)(O)[C@]2(C)CC[C@H]1C 2356389192 LJMQWGYVDFTKNG-KAERKCPTSA-N 338.532 4.959 0 1 EJAF CCC(C=C(C)C=Cc1ccccc1)=C[C@H](C)[C@H](O)[C@@H](C)C(=O)OC 2356679139 HVIKUWZBKZSSAW-UEXGIBASSA-N 342.479 4.789 0 1 EJAF CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(F)cc2C(=O)O)cc1 66139668 JFGVNOBSICTXJA-UHFFFAOYSA-N 349.789 4.727 0 3 EJAF C[C@@H](OC(=O)c1ccccc1)c1ccc(OC(=O)c2ccccc2)cc1 14503513 NCEMILFELLGZJP-MRXNPFEDSA-N 346.382 4.824 0 1 EJAF biogenic CCCCCOc1cc(/C=C/C(=O)O)c2cccc(CC)c2c1O 27523216 YURDQCJKPCIDKX-ZHACJKMWSA-N 328.408 4.775 0 1 EJAF COc1ccc2cc([C@](C)(O)CCN(C)Cc3ccccc3)ccc2c1 45337249 WWJQOULLANYACZ-HSZRJFAPSA-N 349.474 4.578 0 1 EJAF Cc1onc(-c2ccccc2)c1C(=O)N(C)c1ccc(Cl)cc1 45371205 HMVREXPEZZAMIQ-UHFFFAOYSA-N 326.783 4.580 0 1 EJAF C[C@@H](CNCc1coc(-c2ccccc2Cl)n1)c1ccccc1 72186052 JGKITMPJMUQYOW-AWEZNQCLSA-N 326.827 4.888 0 1 EJAF FC(F)(F)c1ccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2c1 586885628 NDMBVFIXRVQQGL-KBXCAEBGSA-N 328.337 4.953 0 1 EJAF CCc1ccc(-c2nc3cc(Cl)ncc3[nH]2)cc1Br 586977666 ORSFQLMINIRYJI-UHFFFAOYSA-N 336.620 4.603 0 1 EJAF C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)ncc2[nH]1 587068436 AFCPGEOYISEGMQ-VIFPVBQESA-N 334.206 4.641 0 1 EJAF C[C@H](c1ccc(N(C)C)cc1)c1nc2ccc(C(F)(F)F)cc2[nH]1 587196246 RJQNOODNXJSKAW-LLVKDONJSA-N 333.357 4.800 0 1 EJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)C=C(N)CC3)c1 587364014 YMYJRBAIIWATCQ-UHFFFAOYSA-N 342.398 4.902 0 1 EJAF CCO[C@@H](C)c1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587399396 ISDBMEYVOKCFJI-LHSJRXKWSA-N 339.435 4.555 0 1 EJAF O=C1C[C@H](c2c[nH]nc2-c2ccccc2)Oc2c1ccc1c2CCCC1 587524768 LXCDIXVFQDOODH-HXUWFJFHSA-N 344.414 4.662 0 1 EJAF CCOc1ccc(OCC)c(-c2nc3ccc(OC(C)C)cc3[nH]2)c1 587778466 NLBZBPBXYUSTGJ-UHFFFAOYSA-N 340.423 4.815 0 1 EJAF CC(C)CC[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813911 QLKBNOSQGFARMY-ZBEGNZNMSA-N 328.269 4.774 0 1 EJAF COc1ccccc1-c1ccc(-c2nc3c(Cl)nccc3[nH]2)cc1 587933551 ZXTABYBBYCVPQO-UHFFFAOYSA-N 335.794 4.954 0 1 EJAF COc1cc2nc(Cc3ccccc3-c3ccccc3)[nH]c2cc1F 587958473 FCVOJBZKZXLPLX-UHFFFAOYSA-N 332.378 4.968 0 1 EJAF FC(F)(F)c1ncc2nc(/C=C/c3cccc4ccccc34)nc-2[nH]1 587969966 XIKUDWVMODZSRW-CMDGGOBGSA-N 340.308 4.647 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2nccc3ccccc23)N1 962956952 NOUDJTRAIRLZTF-QRQCRPRQSA-N 327.431 4.730 0 1 EJAF COc1ccc2c(c1)[C@](CCc1ccccc1)(C1CC1)N[C@@H]1CC[C@H]21 962998274 UGYMSCKYDOIGEW-MZYLBHOOSA-N 333.475 4.783 0 1 EJAF COC(=O)C=C(C)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2C=C[C@@]1(C)O 2356454939 BIOPMYGYFZQVTC-SQBLYHGDSA-N 334.500 4.656 0 1 EJAF CCCC[C@H](CC)CC=C[C@](O)(CC)C[C@@H](CC)[C@@H](O)CC(=O)O 2356788747 CJYXDBFLCMPXLA-HLNWXESRSA-N 342.520 4.542 0 1 EJAF CC(C)=CCO[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 5854268 LNSLBESECFQUJH-ZDUSSCGKSA-N 335.709 4.600 0 1 EJAF C[C@@H]1CCCN1CCc1cc2cc(C(=O)c3ccccc3)ccc2o1 13606771 PDVKXZUSXVGYMI-MRXNPFEDSA-N 333.431 4.691 0 1 EJAF Clc1ccc(-c2cc([C@H]3CCN(Cc4ccccc4)C3)[nH]n2)cc1 13763856 HISVPUHXONHOSX-KRWDZBQOSA-N 337.854 4.720 0 1 EJAF Cc1cccn2cc(-c3ccc(NCCCN4CCCCC4)cc3)nc12 13819597 UXMHKIJRCLCYRU-UHFFFAOYSA-N 348.494 4.598 0 1 EJAF CC(C)c1ccc(O[C@@](C)(Cc2ccc(Cl)cc2)C(=N)NO)cc1 27526807 OGEVILSXDPGNBR-IBGZPJMESA-N 346.858 4.800 0 1 EJAF Fc1ccc2cc(CN3CCC(NCc4ccccc4)CC3)ccc2c1 29123627 OHGPALNUHJEHDY-UHFFFAOYSA-N 348.465 4.733 0 1 EJAF CSc1ccc(C2=C(c3cccs3)C(=O)N3CCC[C@@H]3C2)cc1 40981204 BZPJZEQQOVRUIE-CQSZACIVSA-N 341.501 4.776 0 1 EJAF O=C(O)[C@H](Cc1ccccc1)Oc1ccc(/C=C/c2ccccc2)cc1 45288188 DVAPGBUSTKYDCE-LEQVUBRHSA-N 344.410 4.932 0 1 EJAF Cc1ccsc1-c1ccc(C(=O)Nc2c(C)cc(O)cc2C)o1 71410885 YWCCBTJTYOFZIF-UHFFFAOYSA-N 327.405 4.891 0 1 EJAF Cn1ccc2c(-c3ccc4c(c3)OCCO4)cc3c(c21)[C@H]1CC[C@@H]3C1 72122008 KPIWGUPVLCXABH-HIFRSBDPSA-N 331.415 4.981 0 1 EJAF Fc1ccccc1-c1nc2cnc3cc(Br)ccc3c2[nH]1 73219866 IVUNBGBROFGQEK-UHFFFAOYSA-N 342.171 4.680 0 1 EJAF C/C=C/c1cc(OC)c2c(c1)[C@@H](C)[C@@H](Cc1ccc3c(c1)OCO3)O2 238759414 TVUKAZBHCZRCLV-VSYMPVBISA-N 338.403 4.564 0 1 EJAF CCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1C1CC1 299864098 LXLVAHKTXQHDEM-UHFFFAOYSA-N 336.844 4.903 0 1 EJAF Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3cc(F)cnc3[nH]2)c1 586878111 BQCKEMMBGZIDAJ-UHFFFAOYSA-N 345.377 4.612 0 1 EJAF CC[C@@H](Oc1ccccc1Cl)c1nc2c(F)cnc(Cl)c2[nH]1 587062536 UXZNSKKCYUZMMI-SNVBAGLBSA-N 340.185 4.934 0 1 EJAF C[C@@H](Oc1ccc(F)cc1)c1nc2ccc(Br)cc2[nH]1 587168384 HQOXCHSLTCPNAZ-SECBINFHSA-N 335.176 4.605 0 1 EJAF CC(C)(C)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354118 MYWOZNWSMBLEEW-YLJYHZDGSA-N 328.383 4.695 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1cc(Cl)sc1Cl)[C@@H](C2)C3=O 587454182 WUHNLYJZXZOGKR-RMLUDKJBSA-N 341.215 4.552 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(C)cnc1Cl)CC2=O 587459655 FFYWXAIYEPVHOZ-IBGZPJMESA-N 345.826 4.582 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H]2C[C@@H]1[C@@H]1CCC[C@H]21 587476700 AGYFBFSWUGATHI-HGFBZYJQSA-N 326.436 4.505 0 1 EJAF O=C1C[C@@H](c2ccc(C(F)(F)F)nc2)Oc2c1ccc1c2CCCC1 587509497 SVATUFIAPPQHLN-INIZCTEOSA-N 347.336 4.686 0 1 EJAF CC[C@@]1(C2CCCC2)N[C@H](C)Cc2ccc(F)c(Br)c21 587820034 NWVBYSJBJCHSCV-DIFFPNOSSA-N 340.280 4.918 0 1 EJAF CC(C)Oc1ccc(-c2nc(-c3cc(F)ccc3F)cs2)cn1 587921987 FNQCDHYOZKODJS-UHFFFAOYSA-N 332.375 4.938 0 1 EJAF FC(F)(F)Oc1cc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2cc1Cl 587967952 VETKGYUNTXAFLU-DJLDLDEBSA-N 328.721 4.795 0 1 EJAF COc1cccc2c3c(cnc12)CCN[C@]3(C)CCc1cccc(C)c1 963058993 RPDKDSXMMOCGBE-HSZRJFAPSA-N 346.474 4.546 0 1 EJAF c1ccc([C@@H](OCCCc2cnc[nH]2)c2nc3ccccc3s2)cc1 1772612607 KASGCKWFLGQGFX-LJQANCHMSA-N 349.459 4.758 0 1 EJAF C=C1C(c2ccc(Br)cc2)=CC(=O)N1c1ccc(C)cc1 1857554463 RWIJAJXEQJBTPV-UHFFFAOYSA-N 340.220 4.701 0 1 EJAF C[C@@]1(Cc2cccc(C(F)(F)F)c2)C(=O)Nc2c(Cl)cccc21 61904880 SUDSORNCWCETMX-INIZCTEOSA-N 339.744 4.811 0 3 EJAF CCOC(=O)[C@@H](C)c1nc(-c2ccc(Cl)cc2)oc1-c1ccco1 28225323 URBORXWEXSKUNB-NSHDSACASA-N 345.782 4.922 0 1 EJAF Cc1ccc(-c2cc(-c3ccc(O)cc3)nc(N3CCCCC3)n2)cc1 28527857 DHVLUIOSGFUOFJ-UHFFFAOYSA-N 345.446 4.815 0 1 EJAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(Cl)c(Cl)c1)S2 28642912 IOQGJGXQSJIUOX-ZNIXKSQXSA-N 331.264 4.534 0 1 EJAF C[C@@H]1C[C@@H](C)C1N1C(=O)CS[C@H]1c1c(Cl)cccc1Cl 40423771 MAJUFIHHLSZWON-XWRVAKJBSA-N 330.280 4.612 0 1 EJAF Cn1cc(-c2cc(-c3cn(C)c4ccccc34)on2)c2ccccc21 49808557 UYHPZBDAIHBDGQ-UHFFFAOYSA-N 327.387 4.992 0 1 EJAF CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)C[C@@H]1c1ccc(C)cc1 53230241 DQVOWUXKZUVAOF-GOSISDBHSA-N 347.245 4.999 0 1 EJAF C[C@@H]1CC[C@@H]2C(C)(C)[C@H]3C[C@]12CC[C@@]3(C)OC(=O)Cc1cccnc1 169319931 ABHKGUVAJPJXRQ-JZCCTDPDSA-N 341.495 4.798 0 1 EJAF FC(F)(F)c1ccc(/C=C/c2ccc(CN3CCOCC3)cc2)cc1 299821432 MGNZDPRZMLYUEG-OWOJBTEDSA-N 347.380 4.708 0 1 EJAF C[C@@H](Nc1ncnc2sc(Br)cc12)c1cccs1 299866471 VVKXLYRWCQIRQM-SSDOTTSWSA-N 340.271 4.688 0 1 EJAF COc1ccc(-c2csc(=Nc3cccc(SC)c3)[nH]2)cc1 473088489 OLDDCSRQEFMXPT-UHFFFAOYSA-N 328.462 4.706 0 1 EJAF Oc1cccc(CCc2nc3ccc(Oc4ccccc4)cc3[nH]2)c1 586895815 AABPUHDZBSZLRD-UHFFFAOYSA-N 330.387 4.846 0 1 EJAF Fc1ccc2nc(-c3ccnc(SCC(F)(F)F)c3)[nH]c2c1F 587092589 WQRYEVCUWBIVEN-UHFFFAOYSA-N 345.296 4.558 0 1 EJAF C[C@]1(C2CCCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587357456 UHKDLGUKJMLYRH-TZIWHRDSSA-N 340.394 4.839 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(OC)c(C)c1)CC2=O 587477882 KDKVCCAZKYWGHE-NRFANRHFSA-N 340.419 4.542 0 1 EJAF C[C@]1(c2cc3ccccc3cn2)CC(=O)c2ccc3c(c2O1)CCCC3 587514623 IMYKOWHIJMDVAB-HSZRJFAPSA-N 343.426 4.994 0 1 EJAF COc1ccc([C@H](C)[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587527509 VZVGFLXPOOXLKW-LHSJRXKWSA-N 336.431 4.712 0 1 EJAF CC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602612 KGTXAIZRPCMHAM-KNQAVFIVSA-N 346.382 4.659 0 1 EJAF CCCC[C@H](CC)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603187 NOOIGANSMDLXDR-DHUIEDIVSA-N 340.419 4.939 0 1 EJAF CC(C)=C[C@@H]1[C@@H](C(=O)n2nc3cc2Oc2ccc(F)cc2-3)C1(C)C 587874503 DMQAKUMEPHMIDK-DYVFJYSZSA-N 326.371 4.674 0 1 EJAF Brc1cccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc12 587950659 DXYPPVVBMLJWEY-UHFFFAOYSA-N 343.224 4.924 0 1 EJAF COc1ccc2c(c1OC)[C@H](CC[C@@H]1C[C@H]3CC[C@H]1C3)N(C)[C@@H](C)C2 962625301 DTSAJWJUSREGIB-CWLGOENISA-N 343.511 4.838 0 1 EJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@H]2c1ccnc(-c2ccccc2)c1 963108285 LDLQNUFZOYCKNB-NZQKXSOJSA-N 344.433 4.998 0 1 EJAF N=c1[nH]c(-c2ccc(Cc3ccc(C(F)(F)F)cc3)cc2)cs1 1857554319 PNRGLOBLBBSBCU-UHFFFAOYSA-N 334.366 4.832 0 1 EJAF C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)C(c3cc[nH]n3)=CC[C@@H]12 1857571626 NRHKVTYEWPUDKS-KIHPVRBWSA-N 338.495 4.727 0 1 EJAF O=C1c2c(cccc2OCc2ccccc2)C[C@@H]1Cc1ccc(O)cc1 1857638076 FMVBUFFZMRGXDU-IBGZPJMESA-N 344.410 4.569 0 1 EJAF C[C@H]1C[C@H](C(=O)Nc2nc3cc(F)cc(F)c3s2)CC(C)(C)C1 1857774031 QJGQFNPAENAZET-UWVGGRQHSA-N 338.423 4.975 0 1 EJAF C=CC(C)=CC[C@@H]1C(CO)=C[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]12C 2356595660 PBJLZMRCFXSVIM-FCIYXJNOSA-N 346.511 4.822 0 1 EJAF Oc1cc2c(cc1OCc1ccccc1)O[C@@H]1c3ccccc3OC[C@@H]21 6580256 XXLNJJRSTRINLL-HTAPYJJXSA-N 346.382 4.581 0 1 EJAF CC[C@@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(OCC(=O)O)cc1 27556652 HBEAVNCNECSJKN-OALUTQOASA-N 328.408 4.543 0 1 EJAF O=C1CCS[C@@H](c2c(Cl)cccc2Cl)N1Cc1ccco1 40981007 DSELIJRCRNKWIU-HNNXBMFYSA-N 342.247 4.751 0 1 EJAF COc1ccc2c(c1)-c1[nH]nc(NCc3c(C)cccc3Cl)c1C2 45303075 JLPAFVDLGBDXBM-UHFFFAOYSA-N 339.826 4.563 0 1 EJAF CC/C=C/Oc1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1OC 95558399 CNSCCKJLEWCIQN-WQPBDQAGSA-N 340.423 4.880 0 1 EJAF Clc1ccc(Oc2cncc(C3=C[C@H]4CNC[C@@H](C3)C4)c2)cc1 95572886 GKNSLBAHDKWDHQ-UONOGXRCSA-N 326.827 4.540 0 1 EJAF Nc1nc(Nc2cnc3ccccc3c2)cc(-c2cccc(Cl)c2)n1 95580007 SISBCLOOJSJXRL-UHFFFAOYSA-N 347.809 4.671 0 1 EJAF CC(C)=CCC/C(C)=C/COc1ccc2cc(C(=O)O)c(=O)oc2c1 96938284 IJXGCWWWWNTRBR-NTEUORMPSA-N 342.391 4.563 0 1 EJAF Cc1cccc(-c2ccccc2)c1-c1nc2cc3nc(O)[nH]c3cc2[nH]1 586879407 QCRYVGRRJFTTNB-UHFFFAOYSA-N 340.386 4.787 0 1 EJAF COc1cccc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c12 587077672 WXKWYXXVALMYRT-INIZCTEOSA-N 341.842 4.562 0 1 EJAF Cc1c(Br)ccc2nc([C@@H](C)Oc3ccc(F)cc3)[nH]c12 587168525 ILDLJMAQTIIRFI-SNVBAGLBSA-N 349.203 4.913 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(C)c(C)cc1Cl)O2 587377899 ZWWXAYRFODRDOK-IBGZPJMESA-N 329.827 4.728 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(c1cccc(C(C)(C)C)c1)[C@@H](C2)C3=O 587445668 MBZDYYUDALPTRN-HTAPYJJXSA-N 336.431 4.656 0 1 EJAF CC[C@@H]1CCCC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587818200 CQVOQGVKHSZSAN-PPHDSNJXSA-N 340.280 4.918 0 1 EJAF COC(=O)c1cccc2nc(/C=C/c3cccc4ccccc34)[nH]c12 587968670 NQFHLFYMLDFQJT-OUKQBFOZSA-N 328.371 4.673 0 1 EJAF Fc1cccc2c1CCN([C@H]1CCSC1)[C@@]21C=C(Cl)CCC1 962703142 HVMKYQWYRZXMGZ-KSSFIOAISA-N 337.891 4.691 0 1 EJAF Clc1ccc2c(c1)nc(-c1cscn1)n2Cc1ccccc1 1250664522 FWAVPIJNSXVCFR-UHFFFAOYSA-N 325.824 4.862 0 1 EJAF COc1ccc2cc(-c3n[nH]cc3CN3C[C@@H]4CCC[C@H]3C4)ccc2c1 12430703 FNSSPPXCRYEEGG-QRWLVFNGSA-N 347.462 4.613 0 3 EJAF C[C@@]1(Cc2ccc(Cl)cc2)C(=O)Nc2ccc(-c3cccnc3)cc21 61930681 NSOGPXLNDFWVLW-NRFANRHFSA-N 348.833 4.855 0 3 EJAF C[C@]12Cc3cnoc3C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]2(C)O 263591591 NYIRPOUXYQWAQW-FBFBSROVSA-N 327.468 4.608 0 3 EJAF CC(=O)CCCCCCCCCCCC[C@@H]1CC[C@H](C)[C@H](O)N1 5843427 RNWTVOYJFYATPT-SXLOBPIMSA-N 325.537 4.963 0 1 EJAF Cc1cc(O)c(C[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)c(O)c1 13309931 APLGGFLATUGFCO-BLKABHOGSA-N 346.511 4.942 0 1 EJAF biogenic CCc1ccccc1C(=O)O[C@@H](CCN(C)C)c1ccc(Cl)cc1 13684908 OEIVJXOFEQCAPX-IBGZPJMESA-N 345.870 4.752 0 1 EJAF CC1=CC(C)(C)Nc2cc3c(c(F)c21)-c1ccc(F)cc1[C@]3(C)O 26655255 UMKJOSHCVCLMKI-FQEVSTJZSA-N 327.374 4.808 0 1 EJAF CCN(CC)CCCN1c2cc(F)ccc2CCc2ccc(F)cc21 28896083 MLJOMYBPZUWVIR-UHFFFAOYSA-N 344.449 4.933 0 1 EJAF CSCC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12 36088189 UFSRRJNBBLVBOT-MTFRMWQMSA-N 346.536 4.821 0 1 EJAF Oc1ccc([C@@H]2C[C@H](n3ccnc3)c3ccc4ccccc4c3O2)cc1 71295198 LMFAEPJNNLMYSN-SFTDATJTSA-N 342.398 4.855 0 1 EJAF O=C(NCCCCCCc1ccccc1)OCc1ccccc1F 96269591 WQFNTNZUECBLPM-UHFFFAOYSA-N 329.415 4.855 0 1 EJAF C[C@@H](Sc1ccc(C(=O)O)nc1)c1cccc(C(F)(F)F)c1 169337698 PMCNZBKLUVFEGZ-SECBINFHSA-N 327.327 4.652 0 1 EJAF Clc1cc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2nc1Cl 586884891 JUBQKOSWEMQEKM-APPDUMDISA-N 330.218 4.636 0 1 EJAF C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2cncc(Cl)c2[nH]1 587068913 FTVXLRKYLUGPLG-SECBINFHSA-N 334.206 4.641 0 1 EJAF O=C1c2ccccc2-c2cc([C@@H]3CCCCC3=O)nc3cccc1c23 587208226 SNVFPMDFTRDUNB-HNNXBMFYSA-N 327.383 4.673 0 1 EJAF CCC(CC)c1ncc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)s1 587413859 QFTNCNARRLXDFX-OAHLLOKOSA-N 330.453 4.644 0 1 EJAF COc1cc2c3c(c1)O[C@@H]([C@H](CC(C)C)c1ccccc1)[C@@H](C2)C3=O 587443794 BVTIGJCMDMFNEM-FGSXEWAUSA-N 336.431 4.641 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc3cc(O)ccc3c1)CC2=O 587475931 BDXMROSOCMFSTK-NRFANRHFSA-N 348.398 4.910 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccnc3ccccc13)CC2=O 587492045 WBTZRBOKLNHYPA-HXUWFJFHSA-N 333.387 4.599 0 1 EJAF Cc1cccc(C)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601139 FAPKCFYJYJYBQN-UGKGYDQZSA-N 346.382 4.712 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](CCc2ccccc2)N1 587817885 FEXCCKVKLNLMHB-LRDDRELGSA-N 348.259 4.796 0 1 EJAF C[C@@H](c1ccccc1)[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587817919 FODJDCRNQAPQOL-FTLABTOESA-N 348.259 4.967 0 1 EJAF COc1nccc2nc(/C=C\c3ccccc3Oc3ccccc3)[nH]c12 587949824 KZZBHRNHSXIPMO-QXMHVHEDSA-N 343.386 4.929 0 1 EJAF Cc1cc2c(cc1F)[C@](C)(Cc1ccc(OC(C)C)cc1)NCC2 962372201 HDGARQGOLFJIMR-NRFANRHFSA-N 327.443 4.525 0 1 EJAF COc1ccccc1-c1nnc(-c2cc3cc(Cl)ccc3o2)o1 1857565279 OWWZONVQAHWLHJ-UHFFFAOYSA-N 326.739 4.812 0 1 EJAF c1ccc(COc2cccc3ccnc(Nc4cccnc4)c23)cc1 1857754068 HOMFOSHLQMTLSR-UHFFFAOYSA-N 327.387 4.952 0 1 EJAF CC(C)CNC(=O)C=CC=CC[C@H]1CCc2ccc(Cl)cc2C1 2356333566 TWZVEXSALOWIHE-INIZCTEOSA-N 331.887 4.720 0 1 EJAF CC[C@@]1(C(=O)N[C@@H](C)c2ccc(Cl)cc2)[C@@H](C)C1(Cl)Cl 4098950 RXDMAYSSBPYBFW-RBZYPMLTSA-N 334.674 4.737 0 1 EJAF in-vivo CCCCCCC1=NO[C@@H](c2ccsc2)[C@H]1C(=O)NCCCC 4214386 IERFYDSFZYIFTN-IRXDYDNUSA-N 336.501 4.678 0 1 EJAF Cn1c2ccccc2c2ccc3c(c21)CN(Cc1ccccc1)CO3 49808177 MVEDQYKTMFUIBL-UHFFFAOYSA-N 328.415 4.684 0 1 EJAF C[C@H](c1ccccc1)n1c2c(c3c1-c1ccccc1C3=O)C(=O)CCC2 73297338 DYAPKGQWHOOVHZ-CQSZACIVSA-N 341.410 4.828 0 1 EJAF O=C(O)c1ccn2c1c(Nc1cccc(Cl)c1)nc1ccccc12 96923832 KBENSPSVEKVINH-UHFFFAOYSA-N 337.766 4.583 0 1 EJAF COc1cccc(Nc2ncc(N=O)c(OCC3CCCCC3)n2)c1 103189965 ZCFVBSOSYPFZSQ-UHFFFAOYSA-N 342.399 4.586 0 1 EJAF Cc1cccc(C)c1NC(=O)[C@H](C)NCc1ccc2ccccc2c1 169308663 YVHUKLWPYQEFNH-KRWDZBQOSA-N 332.447 4.573 0 1 EJAF CCCCC/C=C\C/C=C\[C@H](O)[C@@H]1O[C@@H]1CCCCCCC(=O)O 169622075 OSJHGFZWDLQFAS-GPTLMNHHSA-N 338.488 4.623 0 1 EJAF COc1ccc(-c2n[nH]c3c2Cc2sc(-c4cccnc4)cc2-3)cc1 205809249 FFJSXPWNHROKBN-UHFFFAOYSA-N 345.427 4.780 0 1 EJAF Nc1ccc(F)cc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587103222 IGWYNCNINLEJOO-UHFFFAOYSA-N 340.357 4.835 0 1 EJAF CC[C@@]1(c2cc(Cl)ccc2OC)CC(=O)c2cc(C)cc(N)c2O1 587377417 IALDXHYHIYXQBE-IBGZPJMESA-N 345.826 4.510 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H]1c1ccc(Cl)cc1)O2 587379752 KRHJUIRHBYXAAM-JXFKEZNVSA-N 341.838 4.902 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1cccc(-c4ccsc4)c1)[C@@H](C2)C3=O 587451799 KURVAAHKCNIFMH-LAUBAEHRSA-N 348.423 4.912 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](CCc1cccc(C)c1F)CC2=O 587468586 YKCRERDWHUWQBY-OAHLLOKOSA-N 342.410 4.759 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCc3ccccc3[C@H]1C)CC2=O 587483687 RKXWKOFINBGLIK-JLCFBVMHSA-N 336.431 4.799 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc3[nH]ccc3c1)CC2=O 587487535 VZLSNEFHWCGRHK-NRFANRHFSA-N 335.403 4.707 0 1 EJAF Nc1cc(Cl)ccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587500586 MHAFAZZMUQYLNP-GOSISDBHSA-N 327.811 4.508 0 1 EJAF O=C(O)Cc1c(-c2cc(F)cc(F)c2)[nH]c2cc(Cl)c(F)cc12 587629508 SQJVHUAZXLHCJU-UHFFFAOYSA-N 339.700 4.533 0 1 EJAF Cc1ccc(C)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587820044 NYBQBLVFFMDGMY-XIKOKIGWSA-N 348.259 4.829 0 1 EJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccncc1 587860465 UUMYHCUCSDYRSC-UHFFFAOYSA-N 334.206 4.640 0 1 EJAF COc1ccccc1-c1ccc(-c2nc3c(OC)cccc3[nH]2)cc1 587933317 WDVWIEWPGUSELG-UHFFFAOYSA-N 330.387 4.914 0 1 EJAF COc1ccc(Cc2c(-c3cnccn3)ssc2=S)cc1 653849284 LFAGFDRBVLRSOP-UHFFFAOYSA-N 332.475 4.595 0 1 EJAF Cc1cccc(C)c1[C@@]1(C(F)(F)F)NCCc2ccc(F)c(C)c21 962299676 PHDXAVCTNUQFMB-GOSISDBHSA-N 337.360 4.703 0 1 EJAF COc1cccc2cc3c(nc12)[C@]1(CC[C@@H](c2ccccc2)C1)NCC3 963057220 MVNJUHBEYDZJPN-AUSIDOKSSA-N 344.458 4.552 0 1 EJAF Cc1noc(C)c1-c1ccc2c(c1)[C@H](c1ccccc1)N1CCCO[C@H]21 1772651173 WGJUGSPSRXWJKZ-FCHUYYIVSA-N 346.430 4.782 0 1 EJAF CC(C)CC[C@@]1(O)C(=O)Nc2ccc(Nc3ccc(Cl)cc3)cc21 1857614852 IEPAWZUWLDTNFO-IBGZPJMESA-N 344.842 4.660 0 1 EJAF Nc1nc(-c2ccccc2)nc2c1c1ccccc1n2-c1ccccc1 13756615 ZAFYHOKESFXOQY-UHFFFAOYSA-N 336.398 4.823 0 1 EJAF COc1c(O)c2c(c(O)c1C(C)C)C(=O)[C@@H]1C(C)(C)CCC[C@@]21C 14719593 PZLPUCMOBKVMOI-QUCCMNQESA-N 332.440 4.510 0 1 EJAF biogenic,in-vitro C[C@H]1CCc2c([nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c2O)C1 26184696 AYQUTJRHAHYKEZ-AWEZNQCLSA-N 347.414 4.665 0 1 EJAF CCOc1cccc(-c2nc(CN[C@@H](C)c3ccc(C)cc3)co2)c1 72182853 SZMGDAZGBWXQGM-INIZCTEOSA-N 336.435 4.900 0 1 EJAF COc1ccc2c(c1)O[C@H](c1ccc(Cl)cc1)C[C@H]2n1ccnc1 89456161 OJGDRCGNIWYTLG-MSOLQXFVSA-N 340.810 4.658 0 1 EJAF CC(C)CCOc1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144780762 NOJYQSZLSOACNR-SFHVURJKSA-N 336.353 4.890 0 1 EJAF C[C@H]1OC[C@]23CC[C@H]4[C@@H](CC=C5C[C@H](N(C)C)CC[C@@]54C)[C@@H]2CC[C@H]13 238738324 KZDQCMANBVVZQK-AAYQGVKESA-N 343.555 4.894 0 1 EJAF Oc1ccc(-c2nc(-c3ccc(Nc4ccccc4)cc3)no2)cc1 473154906 MMEMCHWQGIWQCS-UHFFFAOYSA-N 329.359 4.853 0 1 EJAF CN[C@H]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[C@H](c2ccccc2)C1 584636504 WHSFJJAVNLAHGJ-UGKGYDQZSA-N 347.506 4.710 0 1 EJAF Cc1ccc(-n2ccnc2SCc2nc3ccc(C)cc3[nH]2)c(C)c1 586966480 ODPFUIVFBKAOSH-UHFFFAOYSA-N 348.475 4.966 0 1 EJAF Fc1cccc([C@H]2C[C@H]2c2nc3cc(C(F)(F)F)ncc3[nH]2)c1F 587152967 UARYJBWAQJLPHK-RKDXNWHRSA-N 339.267 4.526 0 1 EJAF Cc1c(-c2nc3ccc(Cl)nc3[nH]2)cc(-c2ccc(F)cc2)n1C 587165868 NRYMJFXWRALPAF-UHFFFAOYSA-N 340.789 4.731 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccc(O)cc3)cc1)O2 587404921 TUGLJBZANHPQIO-OAQYLSRUSA-N 345.398 4.656 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1c(C)[nH]c3ccccc13)CC2=O 587483220 LMDZPUPHIVAJSO-LJQANCHMSA-N 335.403 4.841 0 1 EJAF COc1cc(C)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1 587522138 FBWLLQMDOAGEBV-HXUWFJFHSA-N 336.431 4.897 0 1 EJAF CCCCCC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601110 DTUGUFQSIDWIQS-AEFFLSMTSA-N 326.392 4.693 0 1 EJAF Cc1sccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587843205 HHKFBCLPIVQAIT-AYVTZFPOSA-N 340.261 4.582 0 1 EJAF COc1cc2c(cc1OC)[C@H](C[C@@H](C)c1ccc(C)o1)N(C)[C@@H](C)C2 962642499 VWEGJVNAHUHCGS-GLJUWKHASA-N 343.467 4.717 0 1 EJAF COc1cc(O)c(C(=O)C(C)C)c2c1[C@H]1C[C@H](C(C)C)C=C[C@@]1(C)O2 1857745502 LMPUNCAZCKMLFP-ZMOMAAQPSA-N 344.451 4.706 0 1 EJAF Cc1ccc(N[C@H]2CCCN(C(=O)c3ccc4[nH]ccc4c3)C2)cc1C 12304109 PIAGQNATQYRTKU-FQEVSTJZSA-N 347.462 4.501 0 3 EJAF CC[C@H](c1ccc(O)cc1)[C@H](CC)c1ccc(OCC(=O)OC)cc1 27562651 YNBAVEBGSCXBLO-WOJBJXKFSA-N 342.435 4.631 0 1 EJAF CC(=O)O[C@H]1C[C@@]23CC[C@@H]4c5ccoc5C=C[C@@]4(C)[C@@H]2CC[C@@H]1C3 29207020 FVTKMQSBOVZXDA-QLVGCLBRSA-N 326.436 4.928 0 1 EJAF Cc1ccc(-c2nc3c4c(ccc3c(C(=O)O)c2O)CCCC4)s1 35087054 LNMXGWGINHQORC-UHFFFAOYSA-N 339.416 4.554 0 1 EJAF CC1=CC2=NC[C@H](C(=O)c3ccc(C4CCCCC4)cc3)CN2C=C1 43061136 YYYOZEUXIZLRGW-FQEVSTJZSA-N 334.463 4.721 0 1 EJAF CCCCC[C@H](O)/C=C/C[C@@H](CCCCCCC(=O)O)C(C)=O 59903399 DTMHMUBDLJAQOS-VOKWIDLSSA-N 326.477 4.504 0 1 EJAF Cc1ccc(CN(C(=O)CF)c2ccccc2Oc2ccccc2)o1 84709520 IEWPXGRYBYBLLK-UHFFFAOYSA-N 339.366 4.883 0 1 EJAF CCCCC[C@@H]1C[C@H](O)c2cc(Cl)cc(Br)c2O1 95554092 SJLLWPYHTYTBLY-MFKMUULPSA-N 333.653 4.867 0 1 EJAF C[C@H](CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@@H]2CC[C@H]1C)CC(=O)O 257530775 RGUIVLSKJWVPDX-VJWDDSFOSA-N 336.472 4.741 0 1 EJAF endogenous,in-man CCCN=c1[nH]cc(-c2ccncc2-c2cccc(Cl)c2)s1 473118628 KUIFETZTZLMNBF-UHFFFAOYSA-N 329.856 4.769 0 1 EJAF O=C1CCC[C@H](c2nc3cccc(OCc4ccccc4)c3[nH]2)CC1 586885213 LCEWESNNZFQQIN-INIZCTEOSA-N 334.419 4.759 0 1 EJAF CC[C@H]1OCCC[C@H]1c1nc2cc(Cl)cc(Br)c2[nH]1 586907261 ADDWSRVAHGSGTA-BXKDBHETSA-N 343.652 4.651 0 1 EJAF CC(C)[C@H]1Cc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586989567 BPGFZWFXIPFLRU-GFCCVEGCSA-N 329.399 4.523 0 1 EJAF COc1ccc(Br)cc1-c1cc2c3c(cccc3n1)CC2 587208054 KOUALKVBPBDYJF-UHFFFAOYSA-N 340.220 4.772 0 1 EJAF CCCC[C@@]1([C@H]2CCOC(C)(C)C2)CC(=O)c2cc(C)cc(N)c2O1 587414043 VFXUOBBIWMNPGN-BTYIYWSLSA-N 345.483 4.677 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](Cc1ccccc1)(C(F)F)CC2=O 587464884 CMHMADNDXSTRAX-HXUWFJFHSA-N 346.373 4.557 0 1 EJAF O=C1C[C@@H](c2cc(Cl)nc(Cl)c2)Oc2c1ccc1c2CCCC1 587497947 HODSFMMTLMVCMQ-HNNXBMFYSA-N 348.229 4.974 0 1 EJAF Cc1nc(Cl)ccc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587503825 ZJIJJPJIUCKRHX-HXUWFJFHSA-N 341.838 4.803 0 1 EJAF CC(C)[C@]1(Cc2cccnc2)CC(=O)c2ccc3c(c2O1)CCCC3 587514096 GLCPLCQRHJQHEZ-QFIPXVFZSA-N 335.447 4.563 0 1 EJAF O=C1C[C@@H](c2cnc(C3CC3)s2)Oc2c1ccc1c2CCCC1 587536128 RUGSQHAHANYVOC-INIZCTEOSA-N 325.433 4.606 0 1 EJAF CCCCC[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600081 KRUWNDQFBRVAKW-XLIONFOSSA-N 326.392 4.693 0 1 EJAF COc1ccc2c(c1)C[C@H](c1nc3ccc4c(c3[nH]1)CCCC4)CC2 587947270 VERVDAWDHGBXMM-MRXNPFEDSA-N 332.447 4.723 0 1 EJAF Cc1sc2c(c1C)CCN[C@@H]2c1csc(-c2cccs2)n1 963015252 WQAMCDBKRNOQOF-CQSZACIVSA-N 332.519 4.785 0 1 EJAF Cc1cc(Nc2ccc3ccccc3c2)n2nc(C(F)(F)F)cc2n1 1772570798 JFJUCRCCEZMWLJ-UHFFFAOYSA-N 342.324 4.953 0 1 EJAF CCCCOC(=O)CCC(=O)c1cc(C)c(OCC)cc1C(C)C 1857577070 NCAJYBBUUPEWIH-UHFFFAOYSA-N 334.456 4.823 0 1 EJAF COC(=O)[C@]1(C)CCC[C@]2(C)Oc3ccc(C(C)C)cc3CC[C@@H]21 2356501042 LWJLYRSDULCASM-NRSPTQNISA-N 330.468 4.873 0 1 EJAF O[C@H](c1cc(Cl)cc(Cl)c1)c1nc(-c2ccccc2F)c[nH]1 61905091 JQXXKYVSDBKJAR-OAHLLOKOSA-N 337.181 4.604 0 3 EJAF CCOC(=O)c1sc2ccccc2c1Nc1ccc(OC)cc1 28571777 TWXBPHRLQUGUFK-UHFFFAOYSA-N 327.405 4.830 0 1 EJAF CC(C)[C@H]1SC(Nc2ccc(Oc3ccccc3)cc2)=NC1=O 28826735 AOERORFATRLODK-MRXNPFEDSA-N 326.421 4.545 0 1 EJAF Cc1cccc(NC(=S)N[C@H]2CC(C)(C)Oc3ccc(F)cc32)c1 40891761 QILQTNXIHACJGP-INIZCTEOSA-N 344.455 4.723 0 1 EJAF Cc1ccc(-c2cc([C@H](C)C(=O)O)ccc2C[C@@H]2CCCC2=O)cc1 72105553 KCOVMSMXCYELEV-KXBFYZLASA-N 336.431 4.762 0 1 EJAF COc1ccc(Nc2nccc3c2cc(-c2ccccc2)n3C)cc1 74386984 ZQWSAKGUZWTPMZ-UHFFFAOYSA-N 329.403 4.993 0 1 EJAF CC(C)Sc1nc2c3ccccc3nc-2c(O)n1-c1ccccc1 100705884 XHINRZHIQGEDRS-UHFFFAOYSA-N 335.432 4.731 0 1 EJAF C[C@H]1C[C@@H](C)Cc2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586989538 AWNGPSXHZIHNPS-NEPJUHHUSA-N 329.399 4.838 0 1 EJAF Cc1cc(F)c2[nH]c(-c3cc(OC(C)(C)C)c(F)cc3N)nc2c1 587136776 VPQMGSZAKWNMDJ-UHFFFAOYSA-N 331.366 4.576 0 1 EJAF Cc1cc(C)c2nc(-c3cc(-c4ccc(F)c(F)c4)nn3C)[nH]c2c1 587147940 VLHYEZLXGNQFAB-UHFFFAOYSA-N 338.361 4.525 0 1 EJAF CCCc1c(O)ccc2c1O[C@](Cc1ccccc1)(C(F)F)CC2=O 587464883 CMHMADNDXSTRAX-FQEVSTJZSA-N 346.373 4.557 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1coc3ccccc13)CC2=O 587475805 APBASXWXDKAZTN-NRFANRHFSA-N 336.387 4.972 0 1 EJAF Cc1cc2nc(COc3cccc(C)c3C)[nH]c2cc1Br 587564218 OUKBACJXMUOXPM-UHFFFAOYSA-N 345.240 4.830 0 1 EJAF O=C(O)c1ccc(-c2[nH]c3cc(F)ccc3c2-c2ccccn2)cc1 587636679 CHIHPBNTRNDCNM-UHFFFAOYSA-N 332.334 4.734 0 1 EJAF COc1ccc(OC)n1CCOc1cc(C)c(Cl)cc1C(C)C 587943099 LUMSAMBADULCSO-UHFFFAOYSA-N 337.847 4.670 0 1 EJAF CC(=O)O[C@@H]1C[C@]2(O)[C@H]([C@@H]1C)[C@@H]1[C@H](C(C)=CCC=C(C)C)CC[C@]12C 2356499253 ZNJDCCUAPAUYLJ-YBEQLVETSA-N 346.511 4.654 0 1 EJAF CN(C)c1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1 417864 MHTLYXSOHROWKA-UHFFFAOYSA-N 334.467 4.812 0 1 EJAF CCOc1nc(C(Cl)(Cl)Cl)c(Cl)c(OC)c1Cl 26024001 BRHBULDIPDJEFK-UHFFFAOYSA-N 339.433 4.622 0 1 EJAF Cc1ccc(-c2cscc2-c2ccc(S(C)(=O)=O)cc2)cc1 26741710 RSOJOMNPDYLXBN-UHFFFAOYSA-N 328.458 4.794 0 1 EJAF CC[C@H](COC1C[C@@H]2CC[C@H](C1)N2C)Sc1ccc(Cl)cc1 29411426 JIEBINWHNMRBRY-FCLJQHQZSA-N 339.932 4.853 0 1 EJAF Cc1cccc(Cn2c([C@H](C)N)nc3cc(Cl)c(Cl)cc32)c1 72116768 LZCCCBURXRANOJ-NSHDSACASA-N 334.250 4.720 0 1 EJAF O=C1NC[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(Cl)c1 96929863 KVVQAOOISUGMSL-IUODEOHRSA-N 340.637 4.644 0 1 EJAF CN1[C@@H]2CC[C@@H]1CC(O[C@H](c1ccc(F)cc1)c1cccc(F)c1)C2 100834234 MIJCRUAXIVIMFX-SFHLNBCPSA-N 343.417 4.696 0 1 EJAF CC(=O)N1c2ccccc2N=C2CCCC(O)=C2[C@@H]1c1ccccc1 103668826 MSAIMQNJMPIQJC-NRFANRHFSA-N 332.403 4.863 0 1 EJAF CO[C@H]1C[C@H](CC[C@@]2(C)[C@H](C)CC[C@@]3(C)C(CO)=CCC[C@H]23)CO1 238753033 QJWMWEZKMZTCAP-CBTYKJQDSA-N 336.516 4.547 0 1 EJAF FC(F)(F)Oc1ccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1 586882976 DOLLBMBYXHQGQG-NDBFUVGKSA-N 336.357 4.929 0 1 EJAF Cc1cc2[nH]c(-c3cccc(NC(=O)CC(C)(C)C)c3)nc2c(C)n1 587242597 VGMVXKQPAQSPCM-UHFFFAOYSA-N 336.439 4.616 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c[nH]c3c1ccc1ccccc13)O2 587395303 ASLLUBMPZOALRR-FQEVSTJZSA-N 342.398 4.918 0 1 EJAF CCCOc1c(C)cc(C)cc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587400925 SMGJSPHNLQNPKQ-IBGZPJMESA-N 339.435 4.689 0 1 EJAF CCc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587603918 SIPIBHWJMWZROH-SIKLNZKXSA-N 346.382 4.658 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc3c(c2)C=C3)N1 587822849 MUDNEDPZDVPHRJ-MGNBDDOMSA-N 344.227 4.696 0 1 EJAF CCCCOC(=O)CCC(=O)c1cc(C(C)C)c(OCC)cc1C 1857562192 LODPMCHTESBUIU-UHFFFAOYSA-N 334.456 4.823 0 1 EJAF CCn1ccc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc21 1857654791 NEXQNUSCJVVGGB-SREVYHEPSA-N 337.419 4.857 0 1 EJAF CCCCCC[C@H](O)C/C=C\CCCCCCCc1n[nH]c(=N)o1 1857758191 GWELYLDITJRWQX-GKUQOKNUSA-N 337.508 4.643 0 1 EJAF CCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3[C@H](O)C[C@@H]21 2356567130 IIJNFKFCEBNSCL-NPDDRXJXSA-N 344.495 4.874 0 1 EJAF CC[C@H](C)C=CC=C(C)C[C@H](C)C=CC=C[C@@H]1OC(=O)C=C[C@]1(C)O 2356594408 TZKWUDHMMMXQDI-TWWGPRNNSA-N 344.495 4.906 0 1 EJAF COc1c(-c2ccccc2)cccc1-c1cc2cc(C(=N)N)ccc2[nH]1 13863707 OJNDHZZQDPFRLD-UHFFFAOYSA-N 341.414 4.795 0 1 EJAF F[C@@H]1CCNC[C@@H]1c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12 29343353 KVZUKTSYJONTHS-JKSUJKDBSA-N 328.818 4.903 0 1 EJAF O=C(c1cccs1)[C@@H]1CN(c2ccccc2)C[C@H]1c1ccccc1 40812646 NYKDONRYYINACD-RBUKOAKNSA-N 333.456 4.851 0 1 EJAF CSc1ccc(C2=NCCCN=C2c2ccc(Cl)cc2)cc1 45495987 GHSJFDKWVQWWAP-UHFFFAOYSA-N 328.868 4.744 0 1 EJAF O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1c(F)cccc1F 63298106 UUWNXFJBBYAMDT-UHFFFAOYSA-N 349.340 4.760 0 1 EJAF CN[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C 255271809 UOLLMADBRITCTM-FJOXYVAWSA-N 331.544 4.822 0 1 EJAF CO[C@]1(C)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@H]1C3 257588644 VYVVNCBNYVCVGC-FBPGHSKKSA-N 334.500 4.889 0 1 EJAF endogenous,in-man C=Cc1ccc(-c2nc3cc(-c4ccc(N)c(N)c4)ccc3[nH]2)cc1 586880158 DMZPJFAUYWNPCI-UHFFFAOYSA-N 326.403 4.704 0 1 EJAF CC(C)[C@@](C)(O)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 586886155 FDEGPUHPDKDWFQ-LJQANCHMSA-N 337.448 4.703 0 1 EJAF Cc1ccc2c(ccc3nc([C@H]4C[C@@]45CCc4ccccc45)[nH]c32)n1 586893509 ZQZYYKANKGHRFS-VGOFRKELSA-N 325.415 4.791 0 1 EJAF CC(=O)c1ccc2nc(-c3ccccc3-c3ccc(O)cc3)[nH]c2c1 586898362 IETPSEOBGGHZLH-UHFFFAOYSA-N 328.371 4.805 0 1 EJAF COc1cc(/C=C\c2nc3ccc(F)cc3[nH]2)ccc1Br 586978188 YTZSLEKABIKNTE-CLTKARDFSA-N 347.187 4.644 0 1 EJAF COc1ccc(-c2nc3ccc(C(C)(C)C)nc3[nH]2)c(C(F)(F)F)c1 587097297 IHTICOVORCVJFY-UHFFFAOYSA-N 349.356 4.950 0 1 EJAF O=C1c2ccccc2-c2cc(-c3cc(Cl)ncn3)nc3cccc1c23 587103921 NBGQKDOHJLXVIT-UHFFFAOYSA-N 343.773 4.557 0 1 EJAF Fc1ccc(/C=C\c2nc3cc(Cl)nc(Cl)c3[nH]2)c(F)c1 587150306 RVJDWMXLOQKFLX-RQOWECAXSA-N 326.133 4.713 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](C1CCC(c3ccccc3)CC1)O2 587407160 YDJDYZMLBWFHOR-BPZDKFOGSA-N 335.447 4.885 0 1 EJAF C[C@@]1(c2c(F)ccc(F)c2F)CC(=O)c2ccc3c(c2O1)CCCC3 587506902 QRCVNKHKNYDVTB-FQEVSTJZSA-N 346.348 4.863 0 1 EJAF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)Nc1cccnc1Cl 587624851 VARQYGCUBPAVFY-UHFFFAOYSA-N 334.206 4.739 0 1 EJAF Cc1cc(-c2[nH]c3cccc(F)c3c2C(=O)C(F)(F)F)c(C)o1 587633372 BRIOBOAHSARCAP-UHFFFAOYSA-N 325.261 4.929 0 1 EJAF O=C(c1ccc(F)cc1)c1c(C(F)(F)Cl)[nH]c2cccc(F)c12 587633589 HTMPBTLMOJGAJS-UHFFFAOYSA-N 341.691 4.965 0 1 EJAF O=C(c1ccc(Cl)cc1)c1c(C(F)F)[nH]c2c(C(=O)O)cccc12 587638340 XCAGMCRJLCOFKZ-UHFFFAOYSA-N 349.720 4.688 0 1 EJAF CC[C@H](C)c1ccc2[nH]c(-c3ccn(C)n3)c(C(=O)C(F)F)c2c1 587642686 PIGDKPFYNQEGAA-JTQLQIEISA-N 331.366 4.530 0 1 EJAF CC[C@H](C)c1ccc2[nH]c(C)c(-n3cnc4ccccc4c3=O)c2c1 587643360 DLLNKKFAZAGGLD-ZDUSSCGKSA-N 331.419 4.689 0 1 EJAF CC(C)(CC(=O)O)Cc1nc2ccc(Sc3ccccc3)cc2[nH]1 587955491 KUYAZUBINUUGAM-UHFFFAOYSA-N 340.448 4.758 0 1 EJAF CCc1ccc(C(=O)CCc2nc3cc(Cl)c(F)cc3[nH]2)cc1 587957209 SVGWQLPWARBGFA-UHFFFAOYSA-N 330.790 4.733 0 1 EJAF CC/C(=C/c1nc2cc(Br)cnc2[nH]1)c1ccc(C)cc1 587968999 XRTPJKUHHISFHK-WQLSENKSSA-N 342.240 4.979 0 1 EJAF COc1cc2c(c3oc(-c4ccc(O)cc4O)cc13)C(C)(C)[C@@H](C)O2 653817036 YZUBHVSZKWHTAI-SNVBAGLBSA-N 340.375 4.578 0 1 EJAF COc1ccc(OC)c2c1C[C@H](C)N[C@]21CCCCCCC12CC2 963611156 QCOAJEJVYTXAJT-YCRPNKLZSA-N 329.484 4.568 0 1 EJAF 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Cc1cnc2nc(-c3ccc(-c4ccc(C(=O)O)cc4)c(C)c3)[nH]c2c1 586880997 SAIWRNFDAKOMRG-UHFFFAOYSA-N 343.386 4.607 0 1 EJAF Fc1c(Br)ccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12 586886078 ZKWVTDDQIFIPOB-YBIKONCISA-N 349.247 4.932 0 1 EJAF FC(F)(F)Sc1ccc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c2c1 587092124 ATQXYCIHUQISJR-BQBZGAKWSA-N 326.265 4.841 0 1 EJAF Cc1ccc2c3c(c4c(nc13)Cc1cccnc1C4)-c1ccccc1C2=O 587098511 YMOJBXNOJRDDIS-UHFFFAOYSA-N 348.405 4.645 0 1 EJAF OCCc1ccc2nc(-c3cccc(-c4ccccc4F)c3)[nH]c2c1 587153432 RAZDDMOULIWDPM-UHFFFAOYSA-N 332.378 4.571 0 1 EJAF Cc1cc(Cl)cc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c12 587165431 VHBZZJFAXHPPEG-UHFFFAOYSA-N 340.789 4.576 0 1 EJAF Cc1ccc(-c2cncc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)cc1 587394949 LSTUWDXZLNKBMC-NRFANRHFSA-N 344.414 4.654 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc3cc(F)ccc3o1)CC2=O 587472410 PUGHZKRUVJTMEO-IBGZPJMESA-N 340.350 4.937 0 1 EJAF CCc1ccccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587821994 ZCTXEYCROVCGOA-ZMZPIMSZSA-N 348.259 4.774 0 1 EJAF 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4.652 0 1 EJAF COc1ccc(CCCc2nc3cc4ccccc4cc3[nH]2)c(OC)c1 587929531 WCWYWLNLHACTFT-UHFFFAOYSA-N 346.430 4.909 0 1 EJAF CO[C@@H](C)COC1CCC(c2nc3ccc(Cl)c(C)c3[nH]2)CC1 587952390 PXPJXFFFYIJULK-XGNXJENSSA-N 336.863 4.602 0 1 EJAF CC[C@@]1(Cc2nc3ccc(F)c(F)c3[nH]2)CC(=O)c2ccccc2C1 587959533 GJUJSYXTDIMBRL-FQEVSTJZSA-N 340.373 4.609 0 1 EJAF COc1ccc2c(-c3ccc(C(F)(F)F)cc3)c(C(=O)O)[nH]c2c1 1857570114 FYTWLQQOKRPSJO-UHFFFAOYSA-N 335.281 4.561 0 1 EJAF Cc1nn(C(=O)OC(C)(C)C)c(N)c1-c1ccc(Cl)c(Cl)c1 1857774420 CTCULZLBPOLAKH-UHFFFAOYSA-N 342.226 4.531 0 1 EJAF C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C=C(N)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 2356708280 JJPDMBFNPCHJQE-CZWIXHKBSA-N 342.571 4.968 0 1 EJAF Cc1ccc([C@@H]2C[C@@H](c3ccc(C(C)C)cc3)n3ncnc3N2)cc1 2472003 DVVKEDUMNKHGCG-PMACEKPBSA-N 332.451 4.856 0 1 EJAF CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)c1cccs1 28349983 SMWLUQAMPKECSQ-AWEZNQCLSA-N 339.501 4.896 0 1 EJAF Cc1csc(NC(=O)c2cccc(Oc3cccc(F)c3)c2)n1 40917674 IAQKCWBVBNPUAB-UHFFFAOYSA-N 328.368 4.635 0 1 EJAF Clc1cccc(O[C@@H](c2ccccn2)C2CCNCC2)c1Cl 43023131 PHRPRBMCXLFXOY-QGZVFWFLSA-N 337.250 4.508 0 1 EJAF C[C@H]1CCCC[C@H]1NCc1coc(-c2ccccc2Br)n1 72103375 SQZRTDMIDIDYIM-BLLLJJGKSA-N 349.272 4.772 0 1 EJAF CC[C@@H](C)C(=O)c1c(O)cc2c3c1OC(C)(C)[C@H]1CC[C@@](C)(C[C@H]31)O2 95572483 FUOLYAMVOGPERE-YWKQUGORSA-N 344.451 4.827 0 1 EJAF COc1cc2oc(-c3ccc(O)cc3O)cc2c(O)c1CC=C(C)C 238777743 VPLBRJKVBQFZMH-UHFFFAOYSA-N 340.375 4.734 0 1 EJAF CN(C)[C@]1(c2ccccc2)CC[C@@H](NCCCc2ccccc2)CC1 299831238 IZWNBJNYFNDTLG-YHBQERECSA-N 336.523 4.609 0 1 EJAF Oc1c(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)ccc2c1CCCC2 586899176 XPDZECPWYBSYKT-UHFFFAOYSA-N 334.753 4.746 0 1 EJAF O=C1c2ccccc2-c2cc(C[C@H]3CCCCC3=O)nc3cccc1c23 587207464 LCBSGEGGOFSOEX-CQSZACIVSA-N 341.410 4.748 0 1 EJAF FC(F)(F)c1cnc2c(c1)-c1nc3cccc4c3c(c1CC2)CC4 587210092 DUFFUGYXZGODNN-UHFFFAOYSA-N 326.321 4.513 0 1 EJAF COc1cccc(-c2c(C)c(CC(=O)O)nc3c2oc2ccccc23)c1 587367884 ZSUQFJJCYKMXKW-UHFFFAOYSA-N 347.370 4.592 0 1 EJAF 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COc1ccc(-c2ccc3nc(-c4ccc5nc[nH]c5c4)[nH]c3c2)cc1 66103741 WMTOQCGNHNKWPG-UHFFFAOYSA-N 340.386 4.782 0 1 EJAF CCCCCCOc1ccc(-c2nc(C(=O)NCCCC)co2)cc1 82088128 WVJMXBDUQZETRZ-UHFFFAOYSA-N 344.455 4.831 0 1 EJAF CC(C)(C)c1ccc(CNc2ccc3sc(CO)nc3c2)cc1 84742126 BFMMVDSULZSXCW-UHFFFAOYSA-N 326.465 4.698 0 1 EJAF Cc1cccc(C)c1NC(=O)C[C@@H](C)NCc1cccc2ccccc12 169308669 CAKAVJZCCHGNBP-GOSISDBHSA-N 346.474 4.964 0 1 EJAF COC(=O)/C=C(\C)C[C@@]12O[C@]1(C)[C@H](C)CCC1=C2CCCC1(C)C 238788548 HHMJJGKANWXBHH-NFUUDHPHSA-N 332.484 4.960 0 1 EJAF Oc1cccc(CCCCc2nc3cccc(C(F)(F)F)c3[nH]2)c1 586896337 QBKUDHPPPOXEBB-UHFFFAOYSA-N 334.341 4.853 0 1 EJAF CC[C@@H]1OCCC[C@@H]1c1nc2cc(Cl)cc(Br)c2[nH]1 586907278 ADDWSRVAHGSGTA-CABZTGNLSA-N 343.652 4.651 0 1 EJAF Cc1ccc2c3c(c(Cc4ccncc4)cnc13)-c1ccccc1C2=O 587098189 VTMUOOMQRGOLHX-UHFFFAOYSA-N 336.394 4.740 0 1 EJAF Fc1c(F)c(-c2nc3cnc4ccccc4c3[nH]2)c(F)c(F)c1S 587133914 DXGZTUWQWSHDJN-UHFFFAOYSA-N 349.312 4.623 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(Cl)cc1Cl)O2 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C[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1CC[C@H](F)C2=O 34640442 GZRXGNUTMBHTLP-IVVREXLCSA-N 336.834 4.809 0 1 EJAF O=C1Cc2c([nH]c3ccc(OCc4ccccc4)cc23)[C@@H]2CC=CC[C@H]12 45303138 ZSRBXTYDRKHHDB-ZWKOTPCHSA-N 343.426 4.922 0 1 EJAF O=C(Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12)N1CCCC1 49069594 SILCRLMOYWYNKU-UHFFFAOYSA-N 340.814 4.511 0 1 EJAF CN(C)c1ccc([C@@H](CC(=O)c2ccncc2)c2ccccc2)cc1 96273758 BOUMIFMLXHKHKV-NRFANRHFSA-N 330.431 4.553 0 1 EJAF COC(=O)C1=C(C)Oc2ccc3ccccc3c2[C@H]1c1cccs1 103232716 FMMAVXNCTZBIOE-IBGZPJMESA-N 336.412 4.873 0 1 EJAF COc1ccccc1[C@@H]1N(c2cccc(SC)c2)C(=O)C1(C)C 169324198 HYILHHNEKQKDSE-KRWDZBQOSA-N 327.449 4.531 0 1 EJAF CC[C@H](C)[C@@H]1Cc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586990882 NVDLRUPUJKMQOT-STQMWFEESA-N 343.426 4.913 0 1 EJAF Cc1c([C@@H]2CCOC2)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587101747 PSHUQHLIJAOXAF-CQSZACIVSA-N 329.399 4.567 0 1 EJAF CC[C@@H]1CCCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587604965 WKIDDVAWSHDTAR-IQVOZAENSA-N 338.403 4.693 0 1 EJAF 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0 1 EJAF Cc1ccc(N2CCN([C@@H](C)[C@H]3C[C@]3(C)c3ccccc3)CC2)c(C)c1 40918949 JUUPBTSCNSERAG-BGWNEDDSSA-N 348.534 4.792 0 1 EJAF CNc1noc2c(-c3ccc4c(NC(C)C)nncc4c3)c(C)ccc12 40972280 ZWPJNBTUVZEJGC-UHFFFAOYSA-N 347.422 4.608 0 1 EJAF O=c1cc(CSc2nc3ccccc3s2)oc2ccccc12 96911310 RAMKWOMINYXDQG-UHFFFAOYSA-N 325.414 4.695 0 1 EJAF CN1[C@H]2CC[C@H]1CC(O[C@@H](c1ccc(F)cc1)c1cccc(F)c1)C2 140121674 MIJCRUAXIVIMFX-ZJOUEHCJSA-N 343.417 4.696 0 1 EJAF Cc1cc(Br)ccc1OCc1nc2ccc(C)c(C)c2[nH]1 586980850 GLNNWFRXCMSKTQ-UHFFFAOYSA-N 345.240 4.830 0 1 EJAF CCOc1cc(/C=C\c2nc3ccc(F)cc3[nH]2)ccc1OC(F)F 587130722 OTPSFOLFQBCBON-YWEYNIOJSA-N 348.324 4.873 0 1 EJAF CC(=O)c1ccc(-c2cc(-c3nc4cccnc4[nH]3)ccc2F)cc1 587139757 UVJOFNAWHXKTIF-UHFFFAOYSA-N 331.350 4.634 0 1 EJAF OCc1ccc(F)c(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)c1 587140435 KPEZDJADVRGCSA-UHFFFAOYSA-N 334.350 4.654 0 1 EJAF Cc1cc2[nH]c([C@@H](Nc3ccccc3)c3ccccc3F)nc2c(C)n1 587150940 VHCIJPRDGXECFK-FQEVSTJZSA-N 346.409 4.915 0 1 EJAF 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CC(C)C[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ccccc1 1857621357 CXNXVUFJOWJCJJ-FQEVSTJZSA-N 332.447 4.954 0 1 EJAF CO[C@@H]1CC(=O)O[C@@H](CCC=CC=C[C@@H](C)C=CC(C)=CCl)C1 2356578884 KFNVLQJKDKXBGS-NJAFHUGGSA-N 338.875 4.935 0 1 EJAF CC[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](O)CC[C@@H]4[C@@H]3CC[C@@]2(C)C1 2356595543 LGGIZFYVYSKSFW-FVDSRFTMSA-N 334.544 4.921 0 1 EJAF O=C1CCC[C@@H]2Cc3[nH]c4c(Cl)ccc(Cl)c4c3[C@@H]3CCN1[C@@H]32 15935276 AKKNPJRMNIPKPQ-AUSHCKSDSA-N 349.261 4.515 0 3 EJAF COc1cc(NCc2ccccc2)c2ncn(Cc3ccccc3)c2c1 49071920 LGTPPQUVUKTIPV-UHFFFAOYSA-N 343.430 4.705 0 3 EJAF O[C@@H](c1ccc(Cl)c(F)c1)c1nc(-c2ccccc2Cl)c[nH]1 61907748 SXOPIFNFWLHRHT-HNNXBMFYSA-N 337.181 4.604 0 3 EJAF CC1=C[C@H](C)[C@H](C)N(CCNC(=O)Nc2ccccc2)c2ccccc21 1639319 HNGRQKPBSRFERM-WMZOPIPTSA-N 349.478 4.756 0 1 EJAF CC(=O)c1ccc2occc2c1OC(=O)c1ccc(C(F)(F)F)cc1 28392808 IXJQFIJBVJPYPE-UHFFFAOYSA-N 348.276 4.873 0 1 EJAF Cc1c(Cc2ccc3ccccc3c2)c2cc(F)ccc2n1CC(=O)O 38330428 BYKXFHSGUBZCES-UHFFFAOYSA-N 347.389 4.917 0 1 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Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Cl)cc1F)(C(C)C)O2 587385954 RRSBTDRSTPLIAP-IBGZPJMESA-N 347.817 4.886 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(Cl)ccc1F)CC2=O 587465854 HYNLTVCOLYERKI-QGZVFWFLSA-N 334.774 4.844 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cn(C)c3c(C)cccc13)CC2=O 587474381 CXNDRICCAWJDRB-HXUWFJFHSA-N 349.430 4.851 0 1 EJAF CCOC(=O)c1[nH]c2cccc(F)c2c1-c1ccc2ccccc2n1 587637057 UHOUNDPEFZFXFO-UHFFFAOYSA-N 334.350 4.699 0 1 EJAF COc1ccc2c(c1)C[C@@H](c1nc3cc(OC)c(Cl)cc3[nH]1)CC2 587936873 DVFUFLHNBVXQSG-LBPRGKRZSA-N 342.826 4.506 0 1 EJAF CCOC(=O)c1nc(C(C)C)sc1-c1cccc2cnccc12 1857597644 QMXLXLNQSJWCRH-UHFFFAOYSA-N 326.421 4.658 0 1 EJAF O[C@H](c1cccc(Cl)c1)c1nc(-c2cccc3ccccc23)c[nH]1 61907561 VRFARZSNRSACAB-LJQANCHMSA-N 334.806 4.965 0 3 EJAF O=C(O)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@H]2CCCCC2=C2CCCC[C@@H]21 4006002 DKWBQLNOCXTUPX-MUGJNUQGSA-N 338.447 4.877 0 1 EJAF CCCCCCc1nc2ccccc2n1Cc1ccc(C(=O)O)cc1 13451145 OIXSACOYLWMFGQ-UHFFFAOYSA-N 336.435 4.906 0 1 EJAF CN1N=C2c3ccccc3O[C@H](c3ccccc3)[C@H]2[C@@H]1c1ccccc1 17218850 MDSIRHKMGCCZOM-AKIFATBCSA-N 340.426 4.827 0 1 EJAF CC1CCN(c2cccc(Nc3nccc(-c4cccnc4)n3)c2)CC1 26656003 QBILRRHQGNRLJZ-UHFFFAOYSA-N 345.450 4.519 0 1 EJAF CC[C@H](c1ccc(Cl)c(Cl)c1)n1c(C(=O)O)c[nH]c1=S 28334263 SAECQLNJVIXKRP-SNVBAGLBSA-N 331.224 4.550 0 1 EJAF C[C@H](Nc1cc2c(Cc3ccccc3)noc2cn1)c1ccccc1 40951126 BOJMKEOOGVQEAQ-HNNXBMFYSA-N 329.403 4.987 0 1 EJAF CCCCCn1c(-c2ccc(C)o2)nc2c(NCC(C)C)ncnc21 82178022 BZRCHULKNGVCPY-UHFFFAOYSA-N 341.459 4.653 0 1 EJAF CC[C@@H](C)Cn1c(C2CCCCC2)nc2c(NCC3CC3)ncnc21 82181480 RTUMOGRNUMZRIM-CQSZACIVSA-N 341.503 4.742 0 1 EJAF O=C(Nc1ccc(F)cc1F)Nc1cccnc1Oc1ccccc1 95586976 LVSOMLMIARRGEY-UHFFFAOYSA-N 341.317 4.796 0 1 EJAF CC[C@H](Oc1ccccc1Cl)c1nc2cc3c(cc2[nH]1)OCCO3 587061372 FSMYYTPSKIOKPQ-AWEZNQCLSA-N 344.798 4.518 0 1 EJAF Clc1nc(-c2nc3cc4c(cc3[nH]2)OCO4)ccc1-c1ccccc1 587084251 VPZMKGYRWNTZAC-UHFFFAOYSA-N 349.777 4.674 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCCc3ccc(C)cc31)CC2=O 587478447 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WYYNZFMAQQDMDB-UHFFFAOYSA-N 331.415 4.934 0 1 EJAF CC(C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=S 1857754997 XUFNHXFBBYRNRK-KRWDZBQOSA-N 342.895 4.979 0 1 EJAF COc1cc(C=Cc2ccccc2)cc(O)c1Cc1ccc(O)cc1 2356412328 NVTVXFHNZZSTKH-UHFFFAOYSA-N 332.399 4.868 0 1 EJAF CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@@H]1c1ccc(Cl)cc1 53296100 PBNPPJKFHDZIRY-LJQANCHMSA-N 326.827 4.654 0 1 EJAF C[C@H](C(=O)O)c1ccc(C[C@H]2CCCC2=O)c(-c2ccc(F)cc2)c1 72105409 YZWYDYLEKOVQQJ-SUMWQHHRSA-N 340.394 4.593 0 1 EJAF C[C@H](S[C@@H](CC(=O)c1ccc(Cl)cc1)C(=O)O)c1ccccc1 84602700 KEEAMHVLMJSODO-SJCJKPOMSA-N 348.851 4.860 0 1 EJAF O[C@H](CSc1ccccc1)Cn1c2ccccc2c2ccccc21 84707289 GLOKSJZVWHAENL-INIZCTEOSA-N 333.456 4.948 0 1 EJAF Nc1ncc(-c2cccnc2)c2cc(-c3csc4cnccc34)oc12 96282218 QQHCHBYMQNWBLD-UHFFFAOYSA-N 344.399 4.749 0 1 EJAF COc1cc2c(cc1OC)[C@H](c1ccc3c(c1)OCO3)[C@@H](C)C(C)=C2 141281152 AXECTJWCJSQYPZ-ZSEKCTLFSA-N 338.403 4.617 0 1 EJAF CCCc1cc(=O)oc2cc(OCC3CC3)c3c(c12)OC(C)(C)C=C3 169336474 SJAIUFLSYVKTEH-UHFFFAOYSA-N 340.419 4.719 0 1 EJAF C[C@@H]([C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](N)CC[C@]4(C)[C@@H]3CC[C@]12C)N(C)C 255234652 MJGLREGOLPEPID-LQJJLFATSA-N 346.603 4.923 0 1 EJAF O=C(O)c1cc(Nc2ccccc2-c2ccccc2)ccc1[N+](=O)[O-] 392216831 WAHCEGYGYWRXKB-UHFFFAOYSA-N 334.331 4.704 0 1 EJAF Oc1nnc(Cc2c(Cl)ccc(Cl)c2Cl)c2ccccc12 473114421 NPOQEKKLANXSEV-UHFFFAOYSA-N 339.609 4.886 0 1 EJAF CC[C@H]1OCCC[C@H]1c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 586909864 FVPGAMMVVCBNTC-BXKDBHETSA-N 332.753 4.908 0 1 EJAF O=C1c2ccccc2-c2cc([C@H]3C[C@@H]4C=C[C@H]3C4)nc3ccc(O)c1c23 586992761 ZGPIEPWGEAGJGB-WWGRRREGSA-N 339.394 4.831 0 1 EJAF Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2ccc(F)cc2[nH]1 587076247 RZDKZACSUNOMLU-UHFFFAOYSA-N 326.762 4.517 0 1 EJAF C[C@H](c1nc2cncc(Cl)c2[nH]1)c1ccccc1C(F)(F)F 587098573 TUKFAVFZXWQYIU-QMMMGPOBSA-N 325.721 4.782 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1CCCCF)O2 587382501 MGDFCTSMTQJINA-LJQANCHMSA-N 327.399 4.576 0 1 EJAF Cc1ccc(-n2cccc2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C)c1 587389703 IQRAHHFEPVRUSE-OAQYLSRUSA-N 346.430 4.691 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(C[C@H]3CC[C@@H](C3)C2)N1 587817099 IHXSZUJHKXPNPO-SRVKXCTJSA-N 338.264 4.528 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@@H](C)C[C@H]2C)N1 587822817 MNBUUKUFANMPMS-RHPZDQPFSA-N 340.280 4.774 0 1 EJAF COc1ccc(-c2ccc(-c3nc4nc(C)ccc4[nH]3)cc2)cc1OC 587928798 MFEXTJHFQSNNRH-UHFFFAOYSA-N 345.402 4.618 0 1 EJAF CC(=CC(=O)O)CC[C@@H]1[C@H](C(=O)O)CC[C@H]2C(C)(C)CCC[C@]21C 2356448485 FHJAUHMFXISXSW-DICRZQGBSA-N 336.472 4.741 0 1 EJAF O[C@H](c1ccc(-c2ccccc2)cc1)c1nc(-c2ccccc2)c[nH]1 61904232 YRSBKJYKKOVDIA-OAQYLSRUSA-N 326.399 4.825 0 3 EJAF COP(=O)(OC)[C@H](Nc1ccccc1)c1ccc(Cl)cc1 3092866 JXCLQMWGPWKXSZ-HNNXBMFYSA-N 325.732 4.937 0 1 EJAF COc1cc2c(cc1C(C)C)CC[C@@H]1C(C)(C)CCC[C@@]21C(=O)O 13302395 JIBLKUQZATYEIK-WIYYLYMNSA-N 330.468 4.914 0 1 EJAF biogenic CC(=O)Oc1cc([C@]2(C)CC=CC2(C)C)c(Br)cc1C 13412213 HRULCLWSZQHYFY-KRWDZBQOSA-N 337.257 4.927 0 1 EJAF biogenic COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3 26671550 AWVZBBWCNMKXCO-KSEOMHKRSA-N 325.496 4.554 0 1 EJAF CCCC(=O)O[C@H]1CCCC[C@@H]1N1CCC(c2ccccc2)CC1 28234844 UVOLQEBBDSSQSE-PMACEKPBSA-N 329.484 4.521 0 1 EJAF CCCC(=O)O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1 28234849 UVOLQEBBDSSQSE-WOJBJXKFSA-N 329.484 4.521 0 1 EJAF C[C@H](Nc1cccc(NCCOc2ccccc2)n1)c1ccccc1 28367881 HIQDKLJUYSKSDB-KRWDZBQOSA-N 333.435 4.746 0 1 EJAF CCCCCC(=O)CCC[C@H](CCCCCCC(=O)O)C(C)=O 59903475 CIEHFKQASOKBSX-KRWDZBQOSA-N 326.477 4.937 0 1 EJAF O=NC=C1C=CN(Cc2ccccc2CN2C=CC(=CN=O)C=C2)C=C1 195808718 DSMIGKVVPVSRBH-UHFFFAOYSA-N 346.390 4.673 0 1 EJAF Oc1c(-c2nc3ccc(C(F)(F)F)cc3[nH]2)ccc2c1CCCC2 586897647 HQSAAKVEEXHDGL-UHFFFAOYSA-N 332.325 4.833 0 1 EJAF Fc1ccc2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2c1F 587074776 YLYYIZVIZMITKO-OAHLLOKOSA-N 347.796 4.832 0 1 EJAF COc1ccc(-c2ccc(-c3nc4cccnc4[nH]3)c(F)c2)c(F)c1 587153044 UZBDJRJHQRJGCU-UHFFFAOYSA-N 337.329 4.579 0 1 EJAF Fc1cccc([C@@H]2C[C@H]2c2nc3cc(Br)cc(F)c3[nH]2)c1 587161455 OGDGRQKLBCVIFX-NWDGAFQWSA-N 349.178 4.875 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1cccc(O)c1C3 587206808 NLGGGFLBHITLBN-UHFFFAOYSA-N 335.362 4.723 0 1 EJAF COC(C)(Cc1ccccc1-c1cc2c3c(cccc3n1)CC2)OC 587211826 LMSZETPWVRYTJV-UHFFFAOYSA-N 333.431 4.552 0 1 EJAF Cc1c(F)ccc2nc(-c3cccc(NC(=O)C(C)(C)C)c3)[nH]c12 587242304 RTEIRYLNGXBNRC-UHFFFAOYSA-N 325.387 4.662 0 1 EJAF COc1cc2c3c(c1)OC1(CCC(C)(c4ccccc4)CC1)[C@@H](C2)C3=O 587447303 POKFKSCAEBTQLW-NWLLBJEDSA-N 348.442 4.713 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(CCCC[C@H]1C1CCCCC1)[C@@H](C2)C3=O 587447785 VGKZBPOFLYKLRF-NPPFBWRTSA-N 340.463 4.952 0 1 EJAF CC(C)(C)CC[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603077 ZSAVDHZWWQBENM-UTKZUKDTSA-N 340.419 4.939 0 1 EJAF CCOC(=O)c1c(-c2cc(F)c(F)cc2F)[nH]c2cccc(F)c12 587634040 PVNQJGZGGLXFHN-UHFFFAOYSA-N 337.272 4.568 0 1 EJAF CC(C)CC[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587813028 MOXPALYGQTVPEN-BDJLRTHQSA-N 328.269 4.774 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C2CCCCC2)N1 587821909 YPUDFPGNRQCRHC-APPDUMDISA-N 340.280 4.918 0 1 EJAF O=C(c1cc(Cl)cc(Cl)c1)n1nc2cc1Oc1ccc(F)cc1-2 587874412 ZIMCYMSSDCWCJX-UHFFFAOYSA-N 349.148 4.790 0 1 EJAF COc1ccc(C2(c3nc4c(C)ccnc4[nH]3)CC3(CCC3)C2)cc1 587934835 GCXMMYLLMMWWIS-UHFFFAOYSA-N 333.435 4.525 0 1 EJAF CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](N)[C@@](C)(CC[C@@H]21)C3 653745133 LUSCIWPNMAKTHY-QIVLDXRCSA-N 347.543 4.680 0 1 EJAF Cc1cc(C)cc([C@]2(C(F)(F)F)NCCc3c2sc(C)c3C)c1 963009209 KTZKRSVFRCOGLR-KRWDZBQOSA-N 339.426 4.933 0 1 EJAF COC(=O)C[C@H](C)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@]2(C)O 2356389191 LJMQWGYVDFTKNG-CBMYKLCHSA-N 338.532 4.959 0 1 EJAF COC(=O)C(C)=CCC[C@@]1(C)[C@@H]2CCC[C@](C)(O)[C@]2(C)CC[C@H]1C 2356424398 UNFTVMJTTNSCEE-ZVXZJYCBSA-N 336.516 4.880 0 1 EJAF C1=C(c2ccccc2)C[C@H](CN2CCN(c3ccccc3)CC2)CC1 13738846 DIIHIBQLKHJDKZ-HXUWFJFHSA-N 332.491 4.692 0 1 EJAF O=C1Nc2ccc(Cl)cc2/C1=C/c1cc(Cl)c(O)c(Cl)c1 16052831 ZJFMARHFPUZEKI-KMKOMSMNSA-N 340.593 4.845 0 1 EJAF in-vitro c1ccc([C@@H]2N3CCCC[C@@H]3[C@@H]3c4[nH]c5ccccc5c4CCN32)cc1 19318915 IVCBTXQYHREPNE-YMPZKCBVSA-N 343.474 4.634 0 1 EJAF CC[C@H](c1cc(Cl)cc(Cl)c1)n1c(C(=O)OC)c[nH]c1=S 28346569 PJCCYYKEKQBNQU-LLVKDONJSA-N 345.251 4.638 0 1 EJAF COc1ccc(Sc2c3ccccc3nc3c2c(C)nn3C)cc1 29037870 LEPUIHYAYQVNTF-UHFFFAOYSA-N 335.432 4.590 0 1 EJAF FC(F)(F)Oc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1 49853480 KENIMVNHLINACQ-SDNWHVSQSA-N 332.325 4.647 0 1 EJAF Cc1cnc(-c2cnc(N3C[C@@H](C)C[C@@H](C)C3)nc2-c2ccccc2)o1 82162971 DTOFAZQMTOIGHW-GASCZTMLSA-N 348.450 4.589 0 1 EJAF CCC(=O)[C@@H]1[C@@H](c2ccc3cc(CC)ccc3c2)C[C@@H]2CC[C@@H]1N2C 100787263 QOVJLYZOGHRTLX-OQLXKQOESA-N 335.491 4.948 0 1 EJAF CCO[C@H](C)c1nc(C)c(-c2nc3cnc4ccccc4c3[nH]2)s1 587015131 YCDYWTWWODVMCM-LLVKDONJSA-N 338.436 4.641 0 1 EJAF CC(C)(C)c1cccc2nc(C[C@@H]3OCCc4ccsc43)[nH]c12 587035113 LOQBCQGYRJXEHJ-HNNXBMFYSA-N 326.465 4.778 0 1 EJAF CC[C@@H](C(C)=O)c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587099624 PJEYXLXZNWAGEV-AWEZNQCLSA-N 329.399 4.837 0 1 EJAF COc1ccnc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1 587105497 BIJGOOIGVHMCDU-UHFFFAOYSA-N 338.366 4.517 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCc3cc(Cl)cc(Cl)c31)O2 587380452 UZAMLIORQUKIOU-SFHVURJKSA-N 348.229 4.691 0 1 EJAF Cc1cnc(Cl)c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587503068 WKDLCRXZZQQNCN-FQEVSTJZSA-N 341.838 4.803 0 1 EJAF Cc1c(F)ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1F 587506548 OABKIULIKINAKJ-GOSISDBHSA-N 328.358 4.859 0 1 EJAF CC(C)(C)C[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599489 GGWCSEBZIKOWQR-JXFKEZNVSA-N 326.392 4.549 0 1 EJAF CCC[C@@H]1CCC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587819042 GIZWYANHGSUABL-PPHDSNJXSA-N 340.280 4.918 0 1 EJAF N[C@@H](N=O)c1ccc2nc(/C=C\c3cccc4ccccc34)[nH]c2c1 587969051 PSAXQHURBALEDA-XADARROHSA-N 328.375 4.610 0 1 EJAF FC(F)(F)C1(Nc2cc(-c3ccncc3)cc3cnccc23)CC1 1857548780 VSQXWEDYWHOMEE-UHFFFAOYSA-N 329.325 4.804 0 1 EJAF COC(=O)[C@]1(C)CCC=C2[C@@H]1CC[C@@H](C)[C@]2(C)CCC(C)=CCO 2356378298 FHDUTQINHATKQO-GKBFQHABSA-N 334.500 4.657 0 1 EJAF COC(C)(C)C1=CC2=CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1 2356613473 MZMJUKPZHIBDHW-SQBLYHGDSA-N 332.484 4.975 0 1 EJAF Clc1ccccc1Nc1nc(NCC2CC2)nc2ccsc12 61905971 MTLCXGHLSUFEHE-UHFFFAOYSA-N 330.844 4.910 0 3 EJAF COc1cccc(Oc2ccc3c(-c4ccccc4OC)noc3n2)c1 205223320 GWKWVLAIMLTMFB-UHFFFAOYSA-N 348.358 4.699 0 3 EJAF CC(C)=CCOc1cc2c(c(O)c1C)C(=O)C[C@H](c1ccccc1)O2 13334940 RTCJUJCOIMYDTP-GOSISDBHSA-N 338.403 4.752 0 1 EJAF biogenic CCCCCC[C@@H](O)CCCNC(=O)Nc1cccc(Cl)c1 13560468 ZDFKGBJPFGFBQJ-MRXNPFEDSA-N 326.868 4.573 0 1 EJAF in-vivo CC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1 13583493 NMJHENRBGRMGLB-UHFFFAOYSA-N 337.419 4.977 0 1 EJAF CCCN(CCC)CCc1ccc(OC)c(OCc2ccccc2)c1 13795720 LGELOJMMHDCOSZ-UHFFFAOYSA-N 341.495 4.939 0 1 EJAF COc1ccc(-c2cn(Cc3ccc(C(F)(F)F)cc3)cn2)cc1 14946217 MOLDPFWVNBGONI-UHFFFAOYSA-N 332.325 4.626 0 1 EJAF CC(C)(C)c1ccc(CNC(=O)Nc2cccc3cnccc23)cc1 26823610 RSZMNPKYJGGAMY-UHFFFAOYSA-N 333.435 4.854 0 1 EJAF C=Cc1ccc(-c2ncccc2[C@H]2SCC(=O)N2CC(C)C)cc1 28819699 OVNHWCSSIAHIDF-HXUWFJFHSA-N 338.476 4.622 0 1 EJAF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCC(=O)O 66075162 QYPLHBZIMGVCOV-PDBXOOCHSA-N 335.488 4.777 0 1 EJAF C[C@H](Sc1ncccn1)c1nc2ccc(Oc3ccccc3)cc2[nH]1 586962922 CHQFEPOPJAZMBY-ZDUSSCGKSA-N 348.431 4.999 0 1 EJAF Cc1c[nH]c2c1-c1nc3cccc4c3c(c1CC2)-c1ccccc1C4=O 587107512 TYMDGOSBHFAKMX-UHFFFAOYSA-N 336.394 4.848 0 1 EJAF Nc1cc(-c2nc3cc(Cl)c(Cl)nc3[nH]2)c2ccccc2c1 587251527 IEUPTLRISUDPKG-UHFFFAOYSA-N 329.190 4.667 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCc3ccc4ccccc4c31)O2 587406049 DGRBFEAAPFWPGV-QFIPXVFZSA-N 329.399 4.537 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1c(C)ccc4ccccc14)[C@@H](C2)C3=O 587447651 UYDPVBHSLOGUMV-JTSKRJEESA-N 330.383 4.646 0 1 EJAF Cc1[nH]c2ccc(F)c(Cl)c2c1[C@H](C)NC(=O)OC(C)(C)C 587631558 OPPYQHNFXNPXRI-VIFPVBQESA-N 326.799 4.855 0 1 EJAF CCC[C@]1(C(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587814973 XFWQXILJRYENFL-MEDUHNTESA-N 328.269 4.774 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@H]2C2CCC2)N1 587817782 AZRSVQYTTDCVFK-PGQWDYDZSA-N 338.264 4.528 0 1 EJAF Fc1ccc(OCc2nc(-c3cc(F)ccc3F)cs2)c(F)c1 587921700 SPLNPKRNMXSTTD-UHFFFAOYSA-N 339.313 4.946 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@]1(C)c1c(C)nc2cc(C)ccn12 963226227 HBHAILHVHSNFOV-GAJHUEQPSA-N 347.506 4.871 0 1 EJAF c1ccc(-c2nc3ccncc3s2)c(OCCC2CCOCC2)c1 1857544768 LKZYYDJOBHNILZ-UHFFFAOYSA-N 340.448 4.554 0 1 EJAF COc1ccc2cc([C@H](C)c3nnc(-c4ccc(O)cc4)o3)ccc2c1 1857766258 HFZLCNDKTHEBPC-ZDUSSCGKSA-N 346.386 4.756 0 1 EJAF COc1ccccc1C(=O)c1sc(N)cc1-c1cccc(Cl)c1 1857766577 USZBVCMQAYSZIT-UHFFFAOYSA-N 343.835 4.890 0 1 EJAF COc1cc2c(c3oc(-c4cc(O)cc(O)c4)cc13)CCC=C(C)O2 2356780632 FSZLWCQIFYYZJL-UHFFFAOYSA-N 338.359 4.748 0 1 EJAF CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@@]34C[C@@H](CC[C@H]32)[C@](C)(O)C4)C1(C)C 85956301 ODNWYCSHXNROPY-BDTXQGIKSA-N 348.527 4.712 0 1 EJAF biogenic O=C(/C=C\CCCC/C=C\c1ccc2c(c1)OCO2)N1CCCCC1 206702455 PKLGRWSJBLGIBF-SQXCDDPUSA-N 341.451 4.558 0 1 EJAF COc1cc2nc([C@H](C)CC(=O)c3ccc(Cl)cc3)[nH]c2cc1C 587070182 QKKFYJLGGIOLDU-GFCCVEGCSA-N 342.826 4.910 0 1 EJAF FC(F)(F)c1cc(Cl)c2[nH]c([C@H]3C[C@@H]3C(F)(F)F)nc2c1 587093691 QIADYPQAHHWQED-WDSKDSINSA-N 328.643 4.901 0 1 EJAF COc1ccc(-c2nc3ccc4ncccc4c3[nH]2)c(C(F)(F)F)c1 587098906 ZPSZILUJIZGDJF-UHFFFAOYSA-N 343.308 4.806 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1ccccc1-c1cccs1)[C@@H](C2)C3=O 587453165 VHFSPWCVPJWKIM-HRAATJIYSA-N 348.423 4.912 0 1 EJAF COc1ccc([C@@]2(C3CC3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587525495 PGIMFYMGPHTGHB-QHCPKHFHSA-N 348.442 4.845 0 1 EJAF C[C@]1(c2ncc(Cl)s2)CC(=O)c2ccc3c(c2O1)CCCC3 587536176 SZTACFIQKCHFPT-QGZVFWFLSA-N 333.840 4.556 0 1 EJAF Cc1ccccc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603977 SVNONPOKLUHPEY-SIKLNZKXSA-N 346.382 4.578 0 1 EJAF O=C(O)c1cccc2c(C(=O)C(F)F)c(-c3ccc(Cl)cc3)[nH]c12 587637404 IGWKUJUFLQECOA-UHFFFAOYSA-N 349.720 4.634 0 1 EJAF COc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c(OC)c1C 587787813 PHZHUJPJZYELQX-UHFFFAOYSA-N 336.313 4.574 0 1 EJAF COc1ccccc1-c1ccc(-c2nc3c(C(=O)O)cccc3[nH]2)cc1 587933538 ZKUBKQGYHLBVBY-UHFFFAOYSA-N 344.370 4.604 0 1 EJAF COc1ccc(C2(c3nc4cccc(O)c4[nH]3)CC3(CCC3)C2)cc1 587936640 WYXUBNOJBFWWLM-UHFFFAOYSA-N 334.419 4.527 0 1 EJAF CC(C)(O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356588423 UHXRYTHQMYOBFF-KIHPVRBWSA-N 330.512 4.617 0 1 EJAF C[C@@H]1CC[C@]2(C)C(C(=O)O)=CCC[C@@H]2[C@]1(C)CC(=O)c1ccoc1 2356728002 VXVZOLCENMIHPM-ISJOWMGUSA-N 330.424 4.716 0 1 EJAF CC(C)[C@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 36289193 HCJQBDUSGVRKSO-OMBANNHQSA-N 328.496 4.970 0 1 EJAF Cc1cccc(C)c1Nc1nnc([C@@H](O)c2cccc(Cl)c2)s1 82083883 BNLIFMYMSCJAQS-HNNXBMFYSA-N 345.855 4.634 0 1 EJAF CCN(CC)Cc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 586995391 GPJQOXNVMDICRT-UHFFFAOYSA-N 330.431 4.596 0 1 EJAF Cc1cnc(Cl)c2[nH]c(Cc3ccccc3C(F)(F)F)nc12 587106788 LXPFHSNFMMSPRI-UHFFFAOYSA-N 325.721 4.529 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(Cl)ccc1Cl)O2 587376890 UZLJRULHQMODSM-QGZVFWFLSA-N 336.218 4.765 0 1 EJAF CCCc1c(O)ccc2c1O[C@](c1ccsc1N)(C(C)C)CC2=O 587494215 KBYXJRIQBVECMU-IBGZPJMESA-N 345.464 4.505 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CCCc3sccc31)CC2=O 587496756 UDPQZSGCPIGSNR-IBGZPJMESA-N 328.433 4.603 0 1 EJAF Cn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587513531 BQYJIRIWSJEURA-NRFANRHFSA-N 331.415 4.764 0 1 EJAF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)NCc1ccc(F)cc1 587624789 ROXLNVXZDXQOLG-UHFFFAOYSA-N 330.790 4.507 0 1 EJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H](C)CC 587863909 DVYJGFRLBZNTJN-NSHDSACASA-N 340.345 4.654 0 1 EJAF CC[C@@]1(c2ccccc2C)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962620397 HIBNLWHPWUZNRD-KSFYIVLOSA-N 339.479 4.542 0 1 EJAF Cc1cc(C)c(C)c([C@]2(C(F)(F)F)NCCc3ccc(O)cc32)c1C 963344167 ZUCAXBMJZJEJNX-LJQANCHMSA-N 349.396 4.577 0 1 EJAF CN(c1ccccc1)c1nnc([C@H](O)c2ccc3ccccc3c2)s1 1857617909 NFBODPRASASBMJ-GOSISDBHSA-N 347.443 4.541 0 1 EJAF COC(=O)C[C@H](C)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2C=C[C@@]1(C)O 2356388073 QKIXPDCJWBLNDB-JPDLMGPVSA-N 336.516 4.735 0 1 EJAF CC[C@H](C)C(=O)c1c(O)cc(O)c2c1O[C@@]1(C)CCCC(C)(C)[C@H]1C2 2356484252 OHOUGQQSZUNTBK-LSWYUMSHSA-N 346.467 4.847 0 1 EJAF Oc1ccc(CCCCCCCC[C@H](O)c2c(O)cccc2O)cc1 40422359 NPECRGHPSAVCMJ-SFHVURJKSA-N 344.451 4.810 0 1 EJAF biogenic C[C@@H]1S[C@@H](c2c(Cl)cccc2Cl)N(c2ccccn2)C1=O 45495535 XTAVLRWOPAIEDI-VFZGTOFNSA-N 339.247 4.556 0 1 EJAF CCOc1ccccc1-c1nc(CN[C@@H](CC)c2ccccc2)co1 72185932 JQUSIEJTULTGCH-IBGZPJMESA-N 336.435 4.981 0 1 EJAF CCCCCc1cc(O)c2cc(Cc3ccccc3O)c(=O)oc2c1 95579153 YTMWQUZIAWWYFH-UHFFFAOYSA-N 338.403 4.528 0 1 EJAF Cc1ccc(-c2csc(N(C)C(=O)c3cccs3)n2)c(C)c1 95584162 JRXLSRAZKGCTPE-UHFFFAOYSA-N 328.462 4.765 0 1 EJAF Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1-c1ccc(C(=O)O)cc1 95596412 RTTBLCCSRKIYJE-UHFFFAOYSA-N 348.354 4.830 0 1 EJAF C[C@H]1[C@H]2Cc3ccc(Nc4ccccn4)cc3[C@@]1(C)CCN2CC1CC1 100053452 HLMYKOIAIPZOSV-YTJPUZGESA-N 347.506 4.759 0 1 EJAF c1cc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)cc(C2CC2)c1 114338800 QQPGUHWCZXHDEH-NRFANRHFSA-N 346.478 4.517 0 1 EJAF O[C@@]1(C(F)(F)F)c2ccccc2-c2ccc(OCC3CCC3)cc21 144773450 OVKGBUUDMNEWJI-SFHVURJKSA-N 334.337 4.644 0 1 EJAF CCCCc1cnc(C(=O)O)n1Cc1ccc(-c2ccccc2C)cc1 207690632 ZCAMCVJTCSXPMT-UHFFFAOYSA-N 348.446 4.948 0 1 EJAF in-vitro Cc1noc(C)c1-c1ccc2c(c1)[C@@H](c1ccccc1)N(C)C(=O)N2 218671305 BNBIFSSTJDGSSB-LJQANCHMSA-N 333.391 4.525 0 1 EJAF C=Cc1ccc(-c2nc3c(Cl)ncc(Br)c3[nH]2)cc1 586879973 AQZIRTXUZNBTRP-UHFFFAOYSA-N 334.604 4.684 0 1 EJAF Fc1c(Cl)cc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2c1F 586888778 YJDTUFCVZFHXII-ADLMAVQZSA-N 330.765 4.866 0 1 EJAF COc1cc(OC)c2[nH]c([C@H](C)SCc3ccccc3)nc2c1 586963100 KDYUZUJDMHNJPV-LBPRGKRZSA-N 328.437 4.575 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CCC[C@H]3C1CC1 586989562 BLFXRCPBCXITJZ-ZDUSSCGKSA-N 341.410 4.982 0 1 EJAF Clc1ccc(CN2CCC[C@@H]2c2nc3c(Cl)ccnc3[nH]2)cc1 587074080 QWIOGYMPCFRLTP-CQSZACIVSA-N 347.249 4.602 0 1 EJAF COc1ccccc1Nc1ccccc1-c1nc2cccc(OC)c2[nH]1 587240590 LAMWJKKJNSKKSH-UHFFFAOYSA-N 345.402 4.991 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1csc3ccc(Cl)nc13)O2 587413307 GTOWMNZOGLNBGJ-CYBMUJFWSA-N 344.823 4.547 0 1 EJAF CCC[C@]1(c2ccc(C)s2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587453621 XTLLVBPEQGVPFP-KUHUBIRLSA-N 328.433 4.508 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc3cnccc3c1)CC2=O 587486343 BITOMEFPUKRXPI-HXUWFJFHSA-N 333.387 4.599 0 1 EJAF Cc1cc(Cl)cc2c(C(=O)c3cccnc3)c(C(F)(F)F)[nH]c12 587624249 HNRIQUIGVVOGJT-UHFFFAOYSA-N 338.716 4.775 0 1 EJAF CC1(C)CCC(Cc2nc3cc(-n4cccn4)c(F)cc3[nH]2)CC1 587963221 LTJDEAPXDYYOPV-UHFFFAOYSA-N 326.419 4.647 0 1 EJAF CSc1cccc(SC)c1[C@H]1NCCc2cc(C)c(F)cc21 962150471 ZPONFRYIVMWXHB-SFHVURJKSA-N 333.497 4.813 0 1 EJAF COc1ccc(F)cc1-c1ccc(-n2cc(-c3ccccc3)nn2)cc1 1857750658 UVUJHZNNPUFEGL-UHFFFAOYSA-N 345.377 4.749 0 1 EJAF O=C(Nc1ncc(Cc2cccc3ccoc23)s1)C1CCCCC1 1857757522 WNIYTPFZFYQTIG-UHFFFAOYSA-N 340.448 4.999 0 1 EJAF CCn1c(C(=O)N2CCc3ccccc3C2)cc2oc3ccccc3c21 5135630 AIWJORBIUMALEQ-UHFFFAOYSA-N 344.414 4.606 0 3 EJAF C[C@H]1[C@@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)C[C@H]1O 20806550 BPCLELONGIWKCR-KJGCIYADSA-N 336.262 4.766 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](C)[C@@H](O)[C@@H]21 26008130 SUVXTOCRTNYFMQ-ASCUOWJESA-N 332.484 4.787 0 1 EJAF Oc1ccc(-c2ccc(-c3n[nH]c4c3Cc3cccc(O)c3-4)cc2)cc1 28822283 JMIKQPGTRKVVTD-UHFFFAOYSA-N 340.382 4.726 0 1 EJAF CC(C)Nc1nc2ccc(-c3ccnn3-c3ccccc3)cc2s1 29041770 WYYCMLOKSSNMRT-UHFFFAOYSA-N 334.448 4.969 0 1 EJAF Cc1nc(-c2ccccn2)nc(NCCC2CCCCC2)c1Cl 40897648 ZDJSDCUZYDCRRZ-UHFFFAOYSA-N 330.863 4.883 0 1 EJAF O=C(NC1Cc2ccccc2C1)Oc1cccc(-c2ccccc2)c1 40938239 UEEYQEMKIXZIGW-UHFFFAOYSA-N 329.399 4.609 0 1 EJAF in-vivo FC(F)(F)c1cccc(-c2nccc3[nH]nc(-c4ccncc4)c23)c1 74388590 JBVRXTPLBKVGHX-UHFFFAOYSA-N 340.308 4.706 0 1 EJAF CC[C@H](C1CC1)n1c(=O)c(C)nc2c(-c3ccc(C)cc3C)ccnc21 84688048 YAEWFYUWTRVDFK-LJQANCHMSA-N 347.462 4.745 0 1 EJAF CC(C)=CCC/C(C)=C/CNCCNC1[C@@H]2CC3C[C@@H]1CC(F)(C3)C2 101857404 MUTVTJGHNILCPA-HIQMKODHSA-N 348.550 4.775 0 1 EJAF c1ccc(-c2cc(-c3ccco3)c3c(n2)-c2ncccc2CC3)nc1 299824999 UHIHLANSYOWFPE-UHFFFAOYSA-N 325.371 4.564 0 1 EJAF Cc1cc(C)c2[nH]c(-c3ccoc3COc3ccc(C=O)cc3)nc2c1 586901716 ZCVZDIVFGPFZBJ-UHFFFAOYSA-N 346.386 4.831 0 1 EJAF Clc1ncc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)nc-2[nH]1 587049983 NLLJLOFAKUSPQH-NKWVEPMBSA-N 339.613 4.536 0 1 EJAF Cc1cc(F)c2[nH]c(-c3cnn(-c4ccc(Cl)cc4)c3C)nc2c1 587075189 FWFQJNTYLWACTK-UHFFFAOYSA-N 340.789 4.825 0 1 EJAF Cc1ccc(C)c2[nH]c(-c3cc4cnccc4nc3C(F)(F)F)nc12 587115996 ITMOFXHRCULCDT-UHFFFAOYSA-N 342.324 4.809 0 1 EJAF CNc1cccc(-c2cccc(-c3nc4cncc(Cl)c4[nH]3)c2)c1 587236538 XKUMBMLDCKHTQI-UHFFFAOYSA-N 334.810 4.987 0 1 EJAF COc1cccc(NC(=O)c2c(C)[nH]c3cc(Cl)c(F)cc23)c1 587631839 WWQSJNQEXZEKIJ-UHFFFAOYSA-N 332.762 4.530 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC[C@H]2C)N1 587822392 KEMMMKZFEKUTIF-UVWXRNBGSA-N 326.253 4.528 0 1 EJAF Oc1cccc([C@H]2c3ccsc3CCN2Cc2ccco2)c1Cl 962709534 RTZUQLKRXKHNPG-GOSISDBHSA-N 345.851 4.848 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)(CCC(=O)c2ccco2)N1 962944951 GHPHRFWPYJPYPI-SZNDQCEHSA-N 336.435 4.564 0 1 EJAF CCNC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(CC)s2)n1 1857653185 NIAGEXLEZHVBDP-UHFFFAOYSA-N 349.459 4.757 0 1 EJAF CC(=O)Oc1cc2c(cc1C(C)C)CC[C@@H]1[C@](C)(CO)CCC[C@@]21C 2356562730 BNZJGBGPSWQEAU-FSSWDIPSSA-N 344.495 4.738 0 1 EJAF CC(=C[C@H](O)C[C@@](C)(O)CCCc1ccoc1)CC=Cc1ccoc1 2356682919 ANFXHQVLQPXUBX-SFTDATJTSA-N 344.451 4.747 0 1 EJAF COc1cc(C=CC=CC(C)=CC=Cc2cccnc2)oc(=O)c1C 2356712940 SQIDDVNMQFWMLQ-UHFFFAOYSA-N 335.403 4.581 0 1 EJAF COc1cc(C=CCOC(=O)CCCCCCC(C)C)ccc1O 2356743567 MPGLKHMQOVOUKA-UHFFFAOYSA-N 334.456 4.954 0 1 EJAF Cc1nn2c(O)cc(-c3ccc(Cl)cc3)nc2c1-c1ccccc1 9698348 HLOICPNWRXHOQZ-UHFFFAOYSA-N 335.794 4.731 0 1 EJAF c1ccc2c3c([nH]c2c1)C[C@@H]1CC[C@H]3N1CCCCc1nccs1 12356105 QQLXEKRGAGDWBA-KBXCAEBGSA-N 337.492 4.709 0 1 EJAF CCc1cccc2c(/C=C/C(=O)O)cc(OCc3ccccc3)c(O)c12 27523489 ZBCCQKMCPATIEA-VAWYXSNFSA-N 348.398 4.785 0 1 EJAF C/C=C/C[C@](O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F 28954262 FDRBEIUYRFEIDZ-JDGPPOGSSA-N 339.144 4.586 0 1 EJAF Oc1cccc([C@@]23CCC[C@@H](C2)N(C/C=C\c2ccccc2)CC3)c1 66074346 ZWHGAGOYWHEALB-BDVPDHEMSA-N 333.475 4.992 0 1 EJAF CCOc1ccc(-c2cc(NC[C@@H](C)c3ccccc3)ncn2)cc1 82160451 FVXSFQHTSGFXPJ-MRXNPFEDSA-N 333.435 4.758 0 1 EJAF CCCCCNc1ncnc2c1nc(CC(C)C)n2C[C@H](C)CC 82196869 FBJDAKKHKOXIQY-OAHLLOKOSA-N 331.508 4.673 0 1 EJAF CCCc1ccc2c(Br)c(OC(=O)N(C)C)ccc2c1 84729837 AFPQAZWPWWDPDR-UHFFFAOYSA-N 336.229 4.615 0 1 EJAF in-vivo CC1(C)[C@H]2C[C@H]1CC[C@H]2CNc1cc(Oc2cccc(F)c2)ncn1 104930543 SPRYNMUGGOWIFU-VBQJREDUSA-N 341.430 4.892 0 1 EJAF CO[C@@H]1OC[C@@H]2/C1=C\C/C=C(\C)C[C@@H](O)[C@H]2[C@H](C)CCC=C(C)C 144656242 KXOPCOTWHYFFPC-MMJPJZANSA-N 334.500 4.631 0 1 EJAF CC(C)(C)[C@H](c1ccccc1)[C@H]1C(=O)O[C@@H]2CCCCCC[C@@H]2C1=O 169714837 LJCFYBJNJHFGQX-WJFTUGDTSA-N 342.479 4.897 0 1 EJAF Fc1cc([C@H](CC2CNC2)Oc2cccc(Cl)c2)ccc1Cl 299840650 YFFZLXAPKOKACC-KRWDZBQOSA-N 340.225 4.862 0 1 EJAF N[C@@]1(c2ccc3ccccc3c2)C[C@@H]1c1ccc(Br)cc1 299854233 WLEYRXSEUCAWFN-RTBURBONSA-N 338.248 4.944 0 1 EJAF COc1cc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1F 586895937 CNUWDMMFBOMIOO-UHFFFAOYSA-N 334.350 4.750 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCSc3ccccc31)CC2=O 587495965 QOUWRVUFBCAXJE-HXUWFJFHSA-N 340.444 4.701 0 1 EJAF O=C1C[C@@H](c2cccc3c2NCCC3)Oc2c1ccc1c2CCCC1 587521441 CGUPDOMAMNIXIW-FQEVSTJZSA-N 333.431 4.630 0 1 EJAF CCOc1ccccc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587526876 UTZCIWNHLDYFBL-JOCHJYFZSA-N 336.431 4.845 0 1 EJAF CCC(CC)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602772 YSZPRUIOVHOKME-PXNSSMCTSA-N 326.392 4.549 0 1 EJAF C[C@@H](C(=O)O)c1c(-c2cccc(F)c2)[nH]c2ccc(F)c(Cl)c12 587630631 NIHZJJIGFFQAEU-MRVPVSSYSA-N 335.737 4.955 0 1 EJAF CSc1ccc(-c2csc(-c3ccc4c(c3)OCCO4)n2)cc1 587925297 RCJBGOJVIAEZBU-UHFFFAOYSA-N 341.457 4.970 0 1 EJAF O=C1OC[C@H](Cc2ccccc2)[C@H]1Cc1ccc(Cl)cc1Cl 1772629036 XFSAJBGATRJEKO-GOEBONIOSA-N 335.230 4.568 0 1 EJAF CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]([C@@H](C)O)[C@@]4(C)CC[C@@H]32)C1 2356622182 AYSYQLUFEIUVHA-PMDRVGQRSA-N 331.544 4.534 0 1 EJAF O[C@@H](c1ccccc1)c1nc(-c2ccc(Oc3ccccc3)cc2)c[nH]1 61904855 ZZOWLNQEGBMZEH-NRFANRHFSA-N 342.398 4.951 0 3 EJAF Cc1ccc([C@@H]2C[C@@H](c3c(F)cccc3Cl)n3ncnc3N2)cc1 205895 IXWNZKFFKDUMOZ-HOTGVXAUSA-N 342.805 4.525 0 1 EJAF O=c1cc(Cc2ccc3ccccc3c2)nc(SC2CCCC2)[nH]1 5975035 JVOKUHLQRMJKGK-UHFFFAOYSA-N 336.460 4.549 0 1 EJAF O=C(Nc1cc(Cl)ccc1C(=O)O)Nc1cccc2ccccc12 13531918 UOGMBLMUUCEONL-UHFFFAOYSA-N 340.766 4.835 0 1 EJAF CC(C)(O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C 13560790 GHBCSFBTMZBWKU-CTNGQTDRSA-N 340.442 4.528 0 1 EJAF COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1cccs1 26670646 IKNTVQNKRQLJJJ-UHFFFAOYSA-N 338.454 4.538 0 1 EJAF CC[C@@](C)(c1ccc(O)cc1)[C@H](CCCCO)c1ccc(O)cc1 29321100 MSLJBHDGBKZQCN-RTWAWAEBSA-N 328.452 4.712 0 1 EJAF COC(=O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1 43076685 AXQNDKWNRKTQRF-UHFFFAOYSA-N 328.371 4.684 0 1 EJAF C[C@H]1CC[C@@]2(c3cccc(O)c3)CCN(CCc3ccccc3)[C@@H]1C2 96911439 MXSMCRSZBLTQLV-CDNPAEQRSA-N 335.491 4.767 0 1 EJAF [18F]CCC[C@H]1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21 101873924 GLHFPIWMJOHIPT-ARGPEUEPSA-N 338.457 4.999 0 1 EJAF COc1ccc(Cn2c(C)nc3ccc(-c4c(C)noc4C)cc32)cc1 169322562 TVHOPBZMHCZHDS-UHFFFAOYSA-N 347.418 4.673 0 1 EJAF CSc1nn(-c2ccccc2)c2cc(/C=C/[C@@H]3CCCNC3)ccc12 169706061 BRLPYAJYFQGJFR-FVNWOWOISA-N 349.503 4.760 0 1 EJAF O[C@H](CCN(Cc1ccccc1)C1CC1)c1ccc2ccccc2c1 200627390 CHGMQBGHYUDACX-HSZRJFAPSA-N 331.459 4.928 0 1 EJAF Brc1cccc2c3ccn(Cc4ccccc4)cc-3nc12 377820940 ZMXINEBPAHJWLO-UHFFFAOYSA-N 337.220 4.952 0 1 EJAF FC(F)(F)Oc1cccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12 586885031 TURAEVBBDFBWJA-UWCDFFNFSA-N 336.357 4.929 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C[C@H]3c1ccccc1 586990529 LICVUHVABNBIKC-INIZCTEOSA-N 349.389 4.840 0 1 EJAF COc1cc2nc(CCCOc3ccc(Cl)cc3C)[nH]c2cc1F 587066037 GKTZAVNCIBIGGQ-UHFFFAOYSA-N 348.805 4.684 0 1 EJAF CCn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C(C)C)n1 587516889 WXOLBYBJYYAJCB-LJQANCHMSA-N 338.451 4.612 0 1 EJAF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1S 587530621 CSIORJOZXLFLJJ-KRWDZBQOSA-N 340.444 4.569 0 1 EJAF CC1(C)Cc2occc2[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587534451 DTMYYMKXWTYGPT-JOCHJYFZSA-N 336.431 4.992 0 1 EJAF C[C@@]1(CC2CCCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601732 GUAFLNOCNXLSPB-RXVVDRJESA-N 338.403 4.693 0 1 EJAF Fc1cnc2[nH]c(/C=C/c3ccc(OCc4ccccc4)cc3)nc2c1 587783664 DQUPMTWYNWUDJH-DHZHZOJOSA-N 345.377 4.846 0 1 EJAF CCC(CC)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587814212 RYZCZSLRLLJPEU-HWPZZCPQSA-N 328.269 4.774 0 1 EJAF CC(C)=C/C=C/[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587816186 VBNKGNWGXCEDFT-XYGKHAKQSA-N 338.264 4.860 0 1 EJAF CC1CCC([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 587819143 GULJWZBPWNBLGH-JEBMIGQSSA-N 340.280 4.990 0 1 EJAF CC(C)[C@H]1CCC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587819417 HUTJDCMGEAIGJU-CJBNDPTMSA-N 340.280 4.774 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2C[C@H]3CC[C@H]2C3)N1 587823303 OYJVAWGLUIHORF-OFQAXXNZSA-N 338.264 4.600 0 1 EJAF C[C@H]1CC(C)(C)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587823819 RSFWABFRHYRQIE-WVQJBOLRSA-N 340.280 4.774 0 1 EJAF O=C(O)c1cc(F)cc2nc(Cc3ccccc3-c3ccccc3)[nH]c12 587958718 HYENNHQCEDERLT-UHFFFAOYSA-N 346.361 4.658 0 1 EJAF C[C@](O)(C[C@@H]1c2ccc(F)cc2C[C@@H]2CCCN21)C1CCCCC1 963107150 NWUDEPRAQRQQGW-TYPHKJRUSA-N 331.475 4.609 0 1 EJAF COc1ccc2c(c1)CCN1[C@@H]2Cc2c([nH]c3ccccc23)[C@H]1C1CC1 1772593730 AGQZXXPCICVVIE-FYYLOGMGSA-N 344.458 4.783 0 1 EJAF Cc1ccc(-c2cc(F)cc([C@H](CC(=O)O)c3ncco3)c2)c(F)c1 1772655847 NYSBUVGSMWWLPZ-INIZCTEOSA-N 343.329 4.535 0 1 EJAF N=c1[nH]c(-c2ccc(Cc3ccccc3C(F)(F)F)cc2)cs1 1857539705 PWWSNOJFUCKZJU-UHFFFAOYSA-N 334.366 4.832 0 1 EJAF COc1cccc2c1[C@H](c1ccc3cc(C)cc(O)c3c1)O[C@@H]2OC 2356712615 IONCSXLAVBFOHB-SFTDATJTSA-N 336.387 4.627 0 1 EJAF COc1c(Cl)ccc(Cl)c1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 147073155 GTBFKVOQAVEOFC-GBIKHYSHSA-N 330.255 4.557 0 1 EJAF CC(=O)O[C@@H]1C[C@@]23CC[C@H]4c5ccoc5C=C[C@@]4(C)[C@@H]2CC[C@H]1C3 253690561 FVTKMQSBOVZXDA-DSSRDNDTSA-N 326.436 4.928 0 1 EJAF Cc1ccc([C@@H](C)[C@H](O)c2nc3cccc(C(F)(F)F)c3[nH]2)cc1 586888547 KQPHIHPDUNYOBD-BZNIZROVSA-N 334.341 4.727 0 1 EJAF Cc1cccc2nc(COc3ccccc3C3SCCS3)[nH]c12 587042664 VMTZXGRUXHWBBO-UHFFFAOYSA-N 342.489 4.929 0 1 EJAF Fc1cc(F)c(-c2nc3cccc(Cl)c3[nH]2)cc1Br 587137826 NGSHUWIQSNVLHM-UHFFFAOYSA-N 343.558 4.924 0 1 EJAF CC[C@@]1(c2ccccc2C(F)(F)F)CC(=O)c2cc(C)cc(N)c2O1 587382295 OOZOUUZVVNNCTQ-SFHVURJKSA-N 349.352 4.867 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc3cccc(C)c3[nH]1)CC2=O 587486803 ULDITKWKWSOPHI-IBGZPJMESA-N 335.403 4.841 0 1 EJAF CC(C)c1nc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cs1 587536520 VULPEKBIROWIJW-KRWDZBQOSA-N 327.449 4.852 0 1 EJAF C(=C/c1nc2cccnc2[nH]1)\c1ccc(OCc2ccccc2)cc1 587784975 WXYYCMHZMZFHQW-JLHYYAGUSA-N 327.387 4.707 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCC2CC2)N1 587814855 WHFIDOBDUCQGBN-QLJPJBMISA-N 326.253 4.528 0 1 EJAF CCCN1[C@H](c2c[nH]c3cnc(Cl)cc23)c2ccccc2C[C@H]1C 963242369 PLZAVKBCRNRRFG-XCLFUZPHSA-N 339.870 4.962 0 1 EJAF COC(=O)C=C(C)C[C@H](O)[C@@]1(C)C2=C(CC[C@@H]1C)C(C)(C)CCC2 2356454112 ZFYQTYYYCYTQSH-UQASEVPWSA-N 334.500 4.800 0 1 EJAF Cc1c([C@H](C)n2ccnc2)c2ccccc2n1Cc1ccc(F)cc1 3648594 ZSJJFARPZVXXQF-HNNXBMFYSA-N 333.410 4.943 0 1 EJAF Oc1nc(Nc2ccc(F)cc2)sc1/C=C1\C=Nc2ccccc21 6931980 KNJUXYSNGWKXAP-PKNBQFBNSA-N 337.379 4.988 0 1 EJAF CC(=O)N(C(C)=O)c1ccc(-c2nc3ccccc3s2)cc1Cl 27309317 SULSNYLFHUZEQG-UHFFFAOYSA-N 344.823 4.516 0 1 EJAF CN(C)Cc1ccc2c(c1)CN(C)C[C@@H]2c1ccc2sccc2c1 43104644 BDLAKWIEWPJWSY-HXUWFJFHSA-N 336.504 4.540 0 1 EJAF Cc1ccc2c(c1)C[C@H](c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2 49785770 VBWKFFIJVOOMTP-HNNXBMFYSA-N 347.443 4.714 0 1 EJAF Cc1c(C(=O)O)oc2cccc(OCCOc3ccc(Cl)cc3)c12 98082735 SBHCLVCPMQEPKF-UHFFFAOYSA-N 346.766 4.551 0 1 EJAF CCC(=O)[C@@H]1[C@@H](c2ccc(-c3ccccc3)cc2)C[C@@H]2CC[C@@H]1N2C 169301761 LRNCQOVFCDKBFQ-OQLXKQOESA-N 333.475 4.899 0 1 EJAF C[C@@H](c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)n1cc(Cl)cn1 587079545 KTHPBDPFWULEGD-LURJTMIESA-N 349.143 4.694 0 1 EJAF Cc1c(Cl)ccc2nc(-c3c(Cl)c(C(F)(F)F)nn3C)[nH]c12 587116350 USFMNCWTFDZCEG-UHFFFAOYSA-N 349.143 4.597 0 1 EJAF O=C(O)c1ccc2nc(-c3cccc(-c4ccccc4F)c3)[nH]c2c1 587153520 TWTFPMKEWKFYJK-UHFFFAOYSA-N 332.334 4.734 0 1 EJAF CC[C@@H](Oc1ccccc1F)c1nc2c(Cl)c(Cl)cnc2[nH]1 587154535 DDRQQZJZBMQYGY-SNVBAGLBSA-N 340.185 4.934 0 1 EJAF O=C(c1ccccn1)c1c(-c2ccco2)[nH]c2cc(Cl)c(F)cc12 587632191 SDLLXJLVJNJNFR-UHFFFAOYSA-N 340.741 4.846 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCC3(CC3)CC2)N1 587816711 BYPHLQKODVPLQE-LLVKDONJSA-N 338.264 4.672 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](CCc2ccccc2)N1 587819106 LCQQDBGBWGOODG-SGTLLEGYSA-N 348.259 4.796 0 1 EJAF CC=Cc1cc(OC)c2c(c1)[C@@H](C)[C@@H](Cc1ccc3c(c1)OCO3)O2 2356385644 TVUKAZBHCZRCLV-FZKQIMNGSA-N 338.403 4.564 0 1 EJAF CC(=O)Oc1cc(C)c(Br)cc1[C@]1(C)CC[C@@H]2C[C@]21C 2356455767 HLFLBKSSJJAWEL-OAUYIBNBSA-N 337.257 4.761 0 1 EJAF FC(F)(F)c1ccccc1-c1cncnc1NCc1cccs1 4266489 PZVDRVFBZBKYHR-UHFFFAOYSA-N 335.354 4.836 0 1 EJAF CC[C@@H](c1ccccc1)c1c(O)cc(CCc2ccccc2)oc1=O 13738632 OAXPPAUXOZJCFF-IBGZPJMESA-N 334.415 4.673 0 1 EJAF CC1CCN(c2cccc(Nc3nccc(-c4ccco4)n3)c2)CC1 26659693 RLUHLYGUHYUJLW-UHFFFAOYSA-N 334.423 4.717 0 1 EJAF CCCCCN1CCC2(CC1)c1cc(O)ccc1C(C)(C)O[C@@H]2CC 27754764 WCCBATQOQNFYQV-HXUWFJFHSA-N 345.527 4.960 0 1 EJAF CCOC(=O)c1ccc(-c2nn(-c3ccccc3)c3ccccc23)cc1 29062029 FALHXNYIIJNXEN-UHFFFAOYSA-N 342.398 4.869 0 1 EJAF CC[C@H](C)c1cc(O)c(C)c2c1Oc1cc(O)cc(C)c1C(=O)O2 32286400 IALPVGUGWDYIDE-VIFPVBQESA-N 328.364 4.553 0 1 EJAF biogenic COc1ccc(CN(C)C)c(Oc2ccc(Cl)c(Cl)c2)c1 38441544 BWBOBCUPLKYBOV-UHFFFAOYSA-N 326.223 4.856 0 1 EJAF COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(OC)c1C 39402741 FJXUPJAZGXXFPV-AQFIFDHZSA-N 342.435 4.867 0 1 EJAF N[C@@H]1CC2(N3CCCC3)C[C@H](c3ccccc3)C1[C@H](c1ccccc1)C2 40394648 IYAJPJISYGDBLQ-PAZWHPHWSA-N 346.518 4.530 0 1 EJAF C[C@@H](C(=O)O)c1ccc(C[C@@H]2CCCC2=O)cc1-c1ccc(F)cc1 72107137 VASRVOKCIPXPBF-CJNGLKHVSA-N 340.394 4.593 0 1 EJAF Cc1ccc(-c2nc(-c3nc4ccc(C(=O)O)cc4[nH]3)c(C)s2)cc1 587012215 HLKUNWYLRFHZPO-UHFFFAOYSA-N 349.415 4.668 0 1 EJAF C[C@@H]1CCc2sc(-c3nc4cc5c(cc4[nH]3)OCCCO5)cc2C1 587033586 JWANEVBZWMKUBV-LLVKDONJSA-N 340.448 4.578 0 1 EJAF Clc1cccc(-c2cc(-c3nc4c(cnc5ccccc54)[nH]3)n[nH]2)c1 587068266 ODOQMIZHMIXAMN-UHFFFAOYSA-N 345.793 4.822 0 1 EJAF Cc1cc(C)c2[nH]c(-c3cnn(-c4ccc(Cl)cc4)c3C)nc2c1 587075685 LBWAFVVOXYZNCK-UHFFFAOYSA-N 336.826 4.994 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(Cc1cccc(C(F)(F)F)c1)O2 587382273 OFVOFRUSDKWCCT-GOSISDBHSA-N 349.352 4.563 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(c1ccc(Cl)c(Cl)c1)[C@@H](C2)C3=O 587418978 CHPZGDOQOSCKRJ-KPZWWZAWSA-N 349.213 4.665 0 1 EJAF Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1 587602088 ITIXWUOAGDOPBO-SIKLNZKXSA-N 346.382 4.712 0 1 EJAF CCCOc1cccc(Cc2nc3cc(Cl)c(F)c(F)c3[nH]2)c1 587777528 ANESFKZTPPYBNZ-UHFFFAOYSA-N 336.769 4.874 0 1 EJAF CC[C@]1(CC(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587812911 LWEJPVRCUDSRDB-MEDUHNTESA-N 328.269 4.774 0 1 EJAF COc1cccc(-c2cc(O)cc(-c3nc4c(C)nc(C)cc4[nH]3)c2)c1 587933442 OKVQOVWCLUUXKL-UHFFFAOYSA-N 345.402 4.623 0 1 EJAF COc1ccc(-c2cccc(-c3nc4cc(Cl)ncc4[nH]3)c2)cc1 587936037 PYMOWXBVJHRJCR-UHFFFAOYSA-N 335.794 4.954 0 1 EJAF CCOC(=O)Cc1ccc2nc(/C=C(/C)C3CCCCC3)[nH]c2c1 587968844 VDGPXMXIOKLYRQ-KAMYIIQDSA-N 326.440 4.652 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1cnc(-c2ccccn2)s1 963221334 AGCKWIAYDLEWCC-FOIQADDNSA-N 349.503 4.951 0 1 EJAF COC(=O)C=C(C)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@@]2(CO)CC[C@H]1C 2356654407 ULRMVTIMDXDHRY-PLWAMTLXSA-N 334.500 4.657 0 1 EJAF CC(=O)c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)[C@H](C)S2 61896309 WQNHWCZGFFBXOA-LBPRGKRZSA-N 345.851 4.570 0 3 EJAF C[C@H]1C[C@@]2(C)[C@H](CC[C@@]23CCC(=O)O3)[C@@H]2CCC3=CC(=O)CCC3=C12 26479498 AMOXBENLIHWCMJ-CXSWTGAKSA-N 340.463 4.514 0 1 EJAF CN(C)C[C@H]1Cc2c(Cl)ccc3c2N(C1)c1ccccc1S3 28000720 YQNNVZNLNAKTMS-GFCCVEGCSA-N 330.884 4.677 0 1 EJAF Cc1ccc2c(c1)c(-c1ccnc3c(F)cccc13)c(C)n2CC(=O)O 36126993 XONPFUGOIKOYNU-UHFFFAOYSA-N 348.377 4.697 0 1 EJAF CCN1CNc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2C1 95573434 FFVOGDUJINOALX-UHFFFAOYSA-N 338.842 4.837 0 1 EJAF C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCCc1ccccc1 100640232 FEIUXVBTPHDNEO-PUZWTLIVSA-N 349.518 4.939 0 1 EJAF CC[C@H]1O[C@@H]2c3ccccc3[C@@H](C)O[C@@H]2[C@H]1OCc1ccccc1F 103280203 RHTIDVCVFXTAOZ-GYLNFWRQSA-N 342.410 4.721 0 1 EJAF c1ccc(Cc2ccc(OCCNOC3CCCCC3)cc2)cc1 103286971 FIVKPRDVHCZOQT-UHFFFAOYSA-N 325.452 4.510 0 1 EJAF O=C(O)C[C@@H]1CCCN1c1ccc(Oc2ccc(Cl)cc2)cc1 148014420 NIYXCKLGOJYSNA-HNNXBMFYSA-N 331.799 4.576 0 1 EJAF O=Nc1c([C@@H]2C(=O)Nc3ccc(Cl)cc32)[nH]c2ccc(Cl)cc12 169723362 LPRGBBONMKRBGG-CYBMUJFWSA-N 346.173 4.957 0 1 EJAF C[C@H]1C[C@@H](C)[C@@H]1N1C(=O)CS[C@@H]1c1c(Cl)cccc1Cl 299807093 MAJUFIHHLSZWON-UTBFZLOTSA-N 330.280 4.612 0 1 EJAF O=C(Cc1ccc(-c2ccccc2)cc1)n1sc2ccccc2c1=O 299829525 VMPMJRSSYGKAFD-UHFFFAOYSA-N 345.423 4.613 0 1 EJAF O=C(C[C@H](CO)c1ccc(-c2ccccc2)cc1)OCc1ccccc1 473154272 GBAGIMPDUQDCGG-JOCHJYFZSA-N 346.426 4.563 0 1 EJAF Cc1c(-c2nc3cc(Cl)c(Cl)cc3[nH]2)oc2c1[C@@H](O)CCC2 586905275 IUWIKXHMNYTXQF-LBPRGKRZSA-N 337.206 4.808 0 1 EJAF C[C@@H](Sc1ncccn1)c1nc2cc(Cl)c(Cl)cc2[nH]1 586961682 KVUYMAFGIKZSRO-SSDOTTSWSA-N 325.224 4.513 0 1 EJAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cc(C)c(Cl)cc2[nH]1 586963392 MOQWWEZHZBVVHU-ZDUSSCGKSA-N 348.859 4.572 0 1 EJAF Cc1cc(C)c2[nH]c(-c3ccnc(Cl)c3Br)nc2c1 586979583 QGOMVTMEIMKYAU-UHFFFAOYSA-N 336.620 4.658 0 1 EJAF FC(F)(F)Sc1ccc2nc(-c3cnc(Cl)s3)[nH]c2c1 587023254 LUGGYRKAUCQYRA-UHFFFAOYSA-N 335.763 4.952 0 1 EJAF Cc1ccc(Cc2nc3cc(F)c(F)c(F)c3[nH]2)cc1C(F)(F)F 587094574 CAKHTGNOASLYQX-UHFFFAOYSA-N 344.258 4.898 0 1 EJAF Fc1ccc(OCc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)cc1 587169520 YGDANMCFUUJSIO-UHFFFAOYSA-N 344.695 4.953 0 1 EJAF CC[C@]1(c2ccc(OC(C)C)cc2)CC(=O)c2cc(C)cc(N)c2O1 587399359 ILPNHUAKUSJGOL-OAQYLSRUSA-N 339.435 4.635 0 1 EJAF Cc1ccc2oc([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)cc2n1 587523035 GBXHZTYGOGPRHJ-JOCHJYFZSA-N 347.414 4.896 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C)c2ccccc2)N1 587817914 FODJDCRNQAPQOL-FMTVUPSXSA-N 348.259 4.967 0 1 EJAF COc1cc(C2(c3nc4cc(Cl)c(F)c(F)c4[nH]3)CC2)ccc1C 587927634 UVYVAWHMFUGTQM-UHFFFAOYSA-N 348.780 4.891 0 1 EJAF COc1ccc([C@@H](c2ccccc2)c2nc3cncc(Cl)c3[nH]2)cc1 587932610 HPVDOFMRWSMWKO-GOSISDBHSA-N 349.821 4.800 0 1 EJAF COc1cc2c(c3oc(-c4ccc(O)cc4O)cc13)C(C)(C)[C@H](C)O2 653817035 YZUBHVSZKWHTAI-JTQLQIEISA-N 340.375 4.578 0 1 EJAF Fc1cc(Cl)cnc1[C@H]1NCCc2cc(-c3ccccc3)ccc21 962668946 OGULPUJHSCAFLH-IBGZPJMESA-N 338.813 4.776 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2cc(OC)ccc2F)N1 962945685 JRNPMGSJFUKDTH-YEJXKQKISA-N 338.426 4.503 0 1 EJAF c1ccc(COc2cccc3ccc[n+](Cc4ccccc4)c23)cc1 1630236 DXCOXVVXJYNTJG-UHFFFAOYSA-N 326.419 4.755 0 1 EJAF CN(C)CCC[C@]1(c2ccc(F)cc2)OC(C)(C)c2ccccc21 3635209 BEGCAIREKDZFRP-OAQYLSRUSA-N 327.443 4.676 0 1 EJAF COC(=O)[C@]1(C)CCC[C@]2(C)c3cc4occc4c(C)c3CC[C@H]21 35995465 ZWGUMZQPAPPDMV-HMXCVIKNSA-N 326.436 4.925 0 1 EJAF biogenic COc1cc2c(cc1C(C)C)[C@H]1C[C@H]3C(C)(C)CCC(=O)[C@@]23CO1 38961332 XKUCHACUVXUVER-LQWHRVPQSA-N 328.452 4.537 0 1 EJAF biogenic COc1cc(C)cc(C)c1-c1csc(NC(=O)c2ccccc2)n1 40848173 XKHCQHHDUHOCNX-UHFFFAOYSA-N 338.432 4.688 0 1 EJAF O=C(NC1C2CC3CC(C2)CC1C3)N1CCCC[C@H]1c1ccccc1 45355268 GIGLBOSGXWTEJJ-HEJMPPONSA-N 338.495 4.748 0 1 EJAF C[C@@]1(c2cccc(/C=C/c3ccc(Cl)cn3)c2)CCSC(N)=N1 96174318 BLLJTLUCMVMYGB-FZMUQLTDSA-N 343.883 4.572 0 1 EJAF CCOC(=O)/C(=C/Nc1cc(F)cc(F)c1)c1ccc(Cl)cc1 101111118 LHCNEONBHBAQAK-MHWRWJLKSA-N 337.753 4.634 0 1 EJAF O=C(Cc1ccc(-c2ccccc2)cc1)Nc1cc(C2CCC2)[nH]n1 165603723 DTNFOGMAASDEQI-UHFFFAOYSA-N 331.419 4.525 0 1 EJAF O=C(O)c1nn(Cc2ccc(Cl)c3ccccc23)c2ccccc12 169340510 HPXGMUPIRAFSLO-UHFFFAOYSA-N 336.778 4.589 0 1 EJAF C[C@H]1CCC2=C(CCC[C@]2(C)C(=O)O)[C@]1(C)CC(=O)c1ccoc1 238780955 UYLPOJLFURHUGB-QTJFZDIUSA-N 330.424 4.860 0 1 EJAF Fc1ccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1Br 586885955 XWBRQGJFVKGHBY-NOTQWWDFSA-N 349.247 4.932 0 1 EJAF Cc1ccc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c2n1 587150982 VUZYDCOKTIYIQU-SFHVURJKSA-N 332.382 4.607 0 1 EJAF CC(C)(C)c1ccc2[nH]c(-c3ccc(F)c(Br)n3)nc2c1 587154893 FPMKGNOXLWSAJG-UHFFFAOYSA-N 348.219 4.824 0 1 EJAF O=C(O)CCc1c(-c2ccc(Cl)s2)nc2cccc3c2c1CC3 587360858 QJIDAUUZMBWMMN-UHFFFAOYSA-N 343.835 4.733 0 1 EJAF CCc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604169 UWMUOKIHAHLOER-SIKLNZKXSA-N 346.382 4.658 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC2CCC2)N1 587814281 GMIPPAAYJJCVCT-MGPLVRAMSA-N 326.253 4.528 0 1 EJAF CC1CCC([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 587824218 VPHDPSRABFWNCZ-CUXHUAPPSA-N 340.280 4.990 0 1 EJAF FC(F)(F)c1cnc2nc(-c3ccc(OC4CCC4)cc3)[nH]c2c1 587950608 DCCWVOVFEUTARR-UHFFFAOYSA-N 333.313 4.575 0 1 EJAF FC(F)(F)c1cc(Br)c2[nH]c(C=C3CCC3)nc2c1 587964805 IDVXTQSZTBZQGF-UHFFFAOYSA-N 331.135 4.912 0 1 EJAF CCCCOc1ccc(F)c([C@H]2NCCc3cc(C)c(F)cc32)c1F 962094701 USPSWFCTYWUMMR-FQEVSTJZSA-N 349.396 4.826 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](CCc2ccc(OC)cc2)N1 962956961 ZCYKMPRBUOPCKB-IERDGZPVSA-N 334.463 4.775 0 1 EJAF FC(F)(F)Oc1ccc(-c2ccc(OCc3ccccn3)nc2)cc1 1235937672 HREDLFWNWQRDLM-UHFFFAOYSA-N 346.308 4.621 0 1 EJAF O[C@H](CCN1CC=C(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 1857644984 MTUULDVIMCFDGC-HXUWFJFHSA-N 345.845 4.692 0 1 EJAF CC(C)(C)c1cc(/C=C/c2ccc[n+]([O-])c2)cc(C(C)(C)C)c1O 25985540 DROUPKHUUSNOEM-MDZDMXLPSA-N 325.452 4.791 0 1 EJAF c1ccc(CCNCc2cccc(N3CCc4ccccc43)c2)cc1 27767858 FPWJUDPIFXPORF-UHFFFAOYSA-N 328.459 4.713 0 1 EJAF CN(C)COc1ccccc1-c1cc(-c2ccc(Cl)cc2)on1 28379249 PIDZBLMULRBORV-UHFFFAOYSA-N 328.799 4.560 0 1 EJAF COc1ccc2c(c1)C=C(C)C1(O2)Oc2ccc(OC)cc2C=C1C 38208255 DMZWIFAJGHZGCV-UHFFFAOYSA-N 336.387 4.692 0 1 EJAF O=C(Nc1cccc(NC(=O)C2CCCC2)c1)c1cccc(Cl)c1 49036024 UGESFCUNULNQRU-UHFFFAOYSA-N 342.826 4.721 0 1 EJAF O[C@H](CCC1CCNCC1)c1ccccc1-c1cccc(Cl)c1 49111700 XFNFSPCSZMPISP-HXUWFJFHSA-N 329.871 4.820 0 1 EJAF CC(=O)OC[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C[C@@H](CC[C@H]12)[C@](C)(O)C3 100781042 AELNFENJKQXLPW-UNTSUZMJSA-N 348.527 4.713 0 1 EJAF endogenous,in-man O=C(O)c1cc2c3ccccc3n(CCCc3ccccc3)c2cn1 118319946 FWNHJKFEHCYAHC-UHFFFAOYSA-N 330.387 4.521 0 1 EJAF C[C@]1(c2cccc(/C=C\c3ccc(Cl)cn3)c2)CCSC(N)=N1 204609683 BLLJTLUCMVMYGB-LZCIBIBXSA-N 343.883 4.572 0 1 EJAF CC1=C[C@]2(C)OCC(C)=C2CCC(C(=O)O)=CCC[C@]2(C)O[C@H]2CC1 299811581 HUOMKQZAMCFINY-JBACZVJFSA-N 346.467 4.561 0 1 EJAF C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2c(Cl)ccnc2[nH]1 587068488 BNMUOYOGZXBCJM-SECBINFHSA-N 334.206 4.641 0 1 EJAF Cc1ccc2c3c(c4c(nc13)-c1ccncc1C4)-c1ccccc1C2=O 587097789 SSYPCBLDUUJRJQ-UHFFFAOYSA-N 334.378 4.721 0 1 EJAF Cc1c(C(=O)O)sc2ncc(-c3cc4c5c(cccc5n3)CC4)cc12 587359734 ILYNCOMYHVIAMK-UHFFFAOYSA-N 346.411 4.617 0 1 EJAF CC[C@@]1(C(F)(F)C(F)(F)F)CC(=O)c2ccc3c(c2O1)CCCC3 587496318 BIXZCNDQIBTFEH-HNNXBMFYSA-N 348.311 4.877 0 1 EJAF COCCc1c(-c2ccc(Br)cc2)[nH]c2cccc(F)c12 587632568 KBXFFGAEGXSIFQ-UHFFFAOYSA-N 348.215 4.925 0 1 EJAF COc1cccc(C)c1-c1nc2cc(Br)cc(C)c2[nH]1 587785540 CMTLFOMPZIACIU-UHFFFAOYSA-N 331.213 4.618 0 1 EJAF O=C(c1ccc(Cl)c(Cl)c1)n1nc2cc1Oc1ccc(F)cc1-2 587873712 HUPPIMAFNRSAHG-UHFFFAOYSA-N 349.148 4.790 0 1 EJAF CCOc1ccc(OCC)n1-c1cc(Cl)cc(Br)c1 587941546 SHJBUEJRYBVBOM-UHFFFAOYSA-N 344.636 4.691 0 1 EJAF COc1cc2nc(Cc3ccc(-c4ccccc4C)cc3)[nH]c2cn1 587959537 OTQWCYAMZTWMNI-UHFFFAOYSA-N 329.403 4.533 0 1 EJAF CC(C)COc1cc2nc(C=C3CCC3)[nH]c2cc1Br 587965136 OHDZSCOSFDDMMQ-UHFFFAOYSA-N 335.245 4.928 0 1 EJAF Cc1cc2c([nH]1)CC(C)(C)C[C@]21c2ccc(F)cc2C[C@@H]2CCCN21 963093480 AARNMNYIZRPFBV-JTSKRJEESA-N 338.470 4.699 0 1 EJAF CCCCCC(=O)Oc1cc(C)c2c(c1C)[C@@H]1OC(=O)[C@@H](C)[C@@H]1CC2 1857628942 MJYGHFVOUULRRB-ZSOFBXJNSA-N 344.451 4.586 0 1 EJAF O=C(Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1)c1ccccc1 1857631133 WRRNZOFDZKTWQY-VOTSOKGWSA-N 343.382 4.838 0 1 EJAF CCCc1nc2c(s1)CCc1onc(-c3ccc(OC)cc3)c1-2 12477587 CFNPQZSHZCPIGH-UHFFFAOYSA-N 326.421 4.525 0 3 EJAF Cc1ccc([C@@H](O)c2nc(-c3cccc4ccccc34)c[nH]2)cc1F 61906716 KKJJOENNUMZUQA-HXUWFJFHSA-N 332.378 4.759 0 3 EJAF CN(Cc1ccccc1F)c1cc2c(c3c1ccn3C)[C@H]1CC[C@H]2O1 195357835 ZTLGKYBTPQFVKF-RTBURBONSA-N 336.410 4.860 0 3 EJAF CC(C)c1ccc(CN2C(=O)[C@@H](n3cccc3)c3ccccc32)cc1 206026546 MSVXIUSDFQHOOZ-NRFANRHFSA-N 330.431 4.748 0 3 EJAF CS(=O)(=O)c1ccc(-c2cscc2-c2ccc(F)cc2)cc1 18711 APTPOHBDWBGOML-UHFFFAOYSA-N 332.421 4.625 0 1 EJAF COc1c(O)c2c(c3c(=O)occc13)CC[C@H]1C(C)(C)CCC[C@@]21C 13483200 STZUUHIHHBZZPI-LHSJRXKWSA-N 342.435 4.537 0 1 EJAF biogenic CCCN(CCC)CCc1ccc(OC)c2c1-c1ccccc1CO2 13795861 NCEJLSYQJKEFOY-UHFFFAOYSA-N 339.479 4.919 0 1 EJAF Cc1c(-c2ccsc2)c(SCCN(C)C)nc2ccccc12 26296610 ZRBMZXIFCACFFG-UHFFFAOYSA-N 328.506 4.925 0 1 EJAF CCCCCCOc1ccc(COc2ccccc2C(=O)O)cc1 29477122 VRAQWTGULHZDTQ-UHFFFAOYSA-N 328.408 4.923 0 1 EJAF c1ccc([C@@H]2NC(N3CCCCC3)=NC3=C2CCc2ccccc23)cc1 45258957 LSBYUHHGUWWEBK-NRFANRHFSA-N 343.474 4.530 0 1 EJAF CO[C@H]1C[C@H]2C(=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C=C1C(C)C 49601341 AOYBQYSCAFDMNF-FSAOVCISSA-N 332.484 4.831 0 1 EJAF CC(C)(C)C(=O)Oc1ccccc1/C=C1\CCCN=C1c1cccnc1 49803677 KOYUVHDAZFFRRE-SAPNQHFASA-N 348.446 4.700 0 1 EJAF CN(C(=O)c1cc2c(s1)-c1ccccc1OC2)c1cccc(F)c1 72174841 LATRKKVJEDVKND-UHFFFAOYSA-N 339.391 4.723 0 1 EJAF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCN 144759432 ZPDXZQNALJRRJE-JLNKQSITSA-N 344.543 4.983 0 1 EJAF Cc1cccc2c([C@@H](O)C[C@@H]3CCCCN3)cc(-c3ccccc3)nc12 169333582 RPSBGBSYGCETKI-AVRDEDQJSA-N 346.474 4.776 0 1 EJAF O[C@H](c1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccccc1Cl 587059445 QIPAGRHPWLBQES-ZDUSSCGKSA-N 327.598 4.605 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccc(F)cc3)o1)O2 587384721 NSIHYPCBQNTUIQ-IBGZPJMESA-N 337.350 4.683 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccccc3)cc1O)O2 587404483 RAOVEBOMQNSQSG-NRFANRHFSA-N 345.398 4.656 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Cl)s1)(C(C)C)O2 587411311 SEZIILGPWTYFAO-KRWDZBQOSA-N 335.856 4.809 0 1 EJAF O=C1C[C@H](c2ccnc3ccc(F)cc23)Oc2c1ccc1c2CCCC1 587507669 NTYSUJXYJPLYRO-OAQYLSRUSA-N 347.389 4.959 0 1 EJAF O=C1C[C@H](c2cccc(Cl)c2O)Oc2c1ccc1c2CCCC1 587508595 RZYJBWIKMSIYBT-QGZVFWFLSA-N 328.795 4.631 0 1 EJAF CC[C@]1(c2ccc(N(C)C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587511179 JFDMANPDFOHFFY-HSZRJFAPSA-N 349.474 4.902 0 1 EJAF Cc1ccc2c(c1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)[C@@H](C)C2 587521327 BTUCNOPTFMVSNW-NPMXOYFQSA-N 332.443 4.927 0 1 EJAF CC[C@H](C)C[C@]1(CC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598097 AOIIUAZXYWBQJZ-HLLQZAQXSA-N 340.419 4.939 0 1 EJAF CSc1ccc(-c2csc([C@@H](C)Cn3ccc(C)n3)n2)cc1 587924581 DOZXLKDQSTYTNP-LBPRGKRZSA-N 329.494 4.841 0 1 EJAF CC1(c2ccc([C@@H]3NCCc4c(Cl)cc(Cl)cc43)cc2)COC1 963110825 QHGSIPIDIQZTPX-SFHVURJKSA-N 348.273 4.516 0 1 EJAF C=CC1=C(C)[C@@H]2C[C@H](OC(C)=O)[C@@H]3[C@](C)(CO)CCC[C@]3(C)[C@@H]2CC1 2356333926 XPBOSVHDPKPTRS-VTJKKSGASA-N 346.511 4.656 0 1 EJAF CC(C)=CCCC(C)=CCCC[C@]1(O)Oc2ccc(O)cc2C1=O 2356821491 GBKMIRBAGUEDOI-FQEVSTJZSA-N 330.424 4.519 0 1 EJAF Cc1ccc2c(c1)[C@@]1(OC(=O)c3ccccc31)c1ccc(F)cc1O2 6488459 OGYJVSRSQAENOM-NRFANRHFSA-N 332.330 4.702 0 1 EJAF Cc1cc(C)cc(CO[C@@H]2/C(=C\c3ccccc3)N3CCC2CC3)c1 13744536 HTLSINNHNFLIHS-DWFNGTSHSA-N 333.475 4.955 0 1 EJAF Cc1cccc(Cl)c1Nc1nc2c(F)cccc2n2cncc12 26574074 ABFWZSHIGUOGAO-UHFFFAOYSA-N 326.762 4.727 0 1 EJAF CCOc1ccccc1CCc1ccccc1OCCCCN(C)C 29484290 XRWNWFZWFQOPEP-UHFFFAOYSA-N 341.495 4.591 0 1 EJAF COc1cccc(-c2cc(N[C@@H]3C[C@@H]4C[C@H]([C@H]3C)C4(C)C)ncn2)c1 82162404 LKVDVEIKMMYGSN-AETAKHFUSA-N 337.467 4.635 0 1 EJAF O=C(O)CCCCCCCCC[C@@H](O)CCCCCCCC(=O)O 153436274 LLGJFHBASDGYIW-QGZVFWFLSA-N 344.492 4.758 0 1 EJAF c1ccn(-c2ccc(OCCOc3ccc(-n4cccc4)cc3)cc2)c1 473135759 KLGHSZMMEBYJPC-UHFFFAOYSA-N 344.414 4.726 0 1 EJAF Fc1cc(C(F)(F)F)c2nc(-c3cc4c(s3)CCC4)[nH]c2c1 587034401 UGYAOBRYGWFLFN-UHFFFAOYSA-N 326.318 4.938 0 1 EJAF COc1c(Cl)cc(Cl)c(OC)c1-c1nc2ccc(C)cc2[nH]1 587044734 QKIGAJUMFKKFAM-UHFFFAOYSA-N 337.206 4.862 0 1 EJAF COc1ccc(NC(C)(C)c2nc3ccc(SC)cc3[nH]2)cc1 587201333 KTEVJUISPJJEHX-UHFFFAOYSA-N 327.453 4.641 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C)c(Cl)c1Cl)O2 587375364 LNAZQQVKXVDNFG-CQSZACIVSA-N 336.218 4.899 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1sccc1C)O2 587409563 IDZQHNZLXLTURY-OAQYLSRUSA-N 349.455 4.856 0 1 EJAF COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(F)c1F 587501641 CQJXQUUTAWHYSL-QGZVFWFLSA-N 344.357 4.559 0 1 EJAF COc1ccc(Cl)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587504616 XIEZWTHVGAHXCR-IBGZPJMESA-N 342.822 4.934 0 1 EJAF CCCc1ncc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1 587534969 GTSOESXMLIQATM-INIZCTEOSA-N 327.449 4.681 0 1 EJAF COC(=O)c1c(-c2ccccc2C(F)(F)F)[nH]c2cc(F)ccc12 587633891 NDLIBUUIVNWKQA-UHFFFAOYSA-N 337.272 4.779 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](CCC(F)(F)F)N1 587711710 YIUIEILWOVBZJE-KRTXAFLBSA-N 340.158 4.506 0 1 EJAF CC[C@]1(C(C)(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587815284 ZRIMPKDFNYGCHW-HWPZZCPQSA-N 328.269 4.774 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@H]3C[C@]32C)N1 587830608 VNJDTAKPRAFABK-AYCDNXFUSA-N 338.264 4.528 0 1 EJAF Cc1ccsc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587841426 BFTXBEYDSPEERL-YMTOWFKASA-N 340.261 4.582 0 1 EJAF CCc1ccccc1NC(=S)n1nc2cc1Oc1ccc(F)cc1-2 587875185 BBRJDQXMNMJTGA-UHFFFAOYSA-N 339.395 4.602 0 1 EJAF Fc1ccc(OCc2nc(-c3ccc(F)c(F)c3)cs2)c(F)c1 587921927 BZYCCQVOCQBCGH-UHFFFAOYSA-N 339.313 4.946 0 1 EJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2ccc3ncccc3c2[nH]1 587928826 CEAWQTJLFPDTJK-BTYIYWSLSA-N 329.403 4.565 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2ccc3c(c2[nH]1)CCCC3 587929819 LZPNFRFPNLHJRB-HTAPYJJXSA-N 332.447 4.896 0 1 EJAF C(=C\c1cccc2ccccc12)\c1nc2cc3c(cc2[nH]1)OCCO3 587966380 BRTCJYKIQGVISC-HJWRWDBZSA-N 328.371 4.658 0 1 EJAF Cc1ccc(-c2cc([C@@H]3c4c(F)cccc4C[C@@H]4CCCN43)on2)cc1 963113197 SHEPNYBLZWHJEU-HTAPYJJXSA-N 348.421 4.899 0 1 EJAF COc1cccc(Cn2cc(CNc3cccnc3)c3ccccc32)c1 1772615873 AGBQOYLLAZDOFA-UHFFFAOYSA-N 343.430 4.705 0 1 EJAF CC(=O)Oc1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CN 1857656750 FAYROKHSRAFKSA-FDFHNCONSA-N 343.511 4.704 0 1 EJAF CC1=C[C@H](CN(C)C)[C@H](C(C)C)C[C@H]1Cc1nc2cccc(C)c2[nH]1 2356286677 LHJLBECWATUPIX-OTWHNJEPSA-N 339.527 4.830 0 1 EJAF CO[C@H]1OC[C@@]2(C)CCC[C@@]13c1cc(O)c(C(C)C)cc1CC[C@H]23 2356528171 UBQQOJDZHPQINO-MHTWAQMVSA-N 330.468 4.509 0 1 EJAF CC(C)(C)C(=O)O[C@@]12CCCN(C1)/C(=C/c1ccc(Cl)cc1)C2 96018921 IAPPTHPSQPIUOS-KZIRBZLESA-N 333.859 4.509 0 3 EJAF CCOc1nn(CC)c(C(F)(F)F)c1Cc1ccc(SC)cc1 27307542 WHGASNNQCALFTP-UHFFFAOYSA-N 344.402 4.633 0 1 EJAF OC1(c2cccs2)CCN(C(c2ccccc2)c2ccccc2)CC1 28817174 LBJDYBPTWNSHBS-UHFFFAOYSA-N 349.499 4.821 0 1 EJAF in-vivo O=C1CC2(N3CCCC3)C[C@H](c3ccccc3)C1[C@H](c1ccccc1)C2 35076153 WGWAEYVRQPLOTP-MNZGCLKASA-N 345.486 4.771 0 1 EJAF Fc1cccc(COC2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)N2)c1 43067795 WMDIWCHECCRICU-SFTDATJTSA-N 346.405 4.784 0 1 EJAF COc1ccc(Nc2nccc3c2cc(-c2cccc(F)c2)n3C)cn1 74387117 WHRGQGNIRFCXND-UHFFFAOYSA-N 348.381 4.527 0 1 EJAF CC(C)c1ccc([C@@H]2C3=C(O)OCC3=Nc3cc4c(cc32)OCO4)cc1 101956145 AJSCWYGPGGESPI-IBGZPJMESA-N 349.386 4.557 0 1 EJAF Oc1cc(O)c2c(-c3cc(F)cc(F)c3)c(Br)oc2c1 116979431 XTPXVJZWVHQJQG-UHFFFAOYSA-N 341.107 4.552 0 1 EJAF CC(=O)c1ccc2nc(-c3cccc(-c4ccccc4CO)c3)[nH]c2c1 586895178 SLTWLWMFSBWKHY-UHFFFAOYSA-N 342.398 4.592 0 1 EJAF COc1cccc(-c2ccc(-c3nc4cnccc4[nH]3)c(Cl)c2)c1 587052551 UTEWISQKTJIHDL-UHFFFAOYSA-N 335.794 4.954 0 1 EJAF CCc1cc(OCc2nc3c(F)cnc(Cl)c3[nH]2)ccc1Cl 587052793 MYUNSUNRPJNZQJ-UHFFFAOYSA-N 340.185 4.545 0 1 EJAF Cc1c(Br)ccc2nc(-c3ccc(O)cc3Cl)[nH]c12 587053351 DBHFWJCQALZTDB-UHFFFAOYSA-N 337.604 4.660 0 1 EJAF Cc1ccc(Cc2nc3ccnc(Cl)c3[nH]2)cc1C(F)(F)F 587094566 BTNGZEHUADKDBT-UHFFFAOYSA-N 325.721 4.529 0 1 EJAF COc1ccc(-c2nc3cc(F)cc(F)c3[nH]2)c(C(F)(F)F)c1 587097287 HXZVXBQVFVHJHB-UHFFFAOYSA-N 328.240 4.536 0 1 EJAF FC(F)(F)c1ccc2ncc(-c3nc4cc(Cl)cnc4[nH]3)cc2c1 587112453 MWEXRQZYRDXCOQ-UHFFFAOYSA-N 348.715 4.845 0 1 EJAF Nc1c(F)cc(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)cc1F 587134513 IDKAXOCMLLOYTQ-UHFFFAOYSA-N 337.329 4.883 0 1 EJAF Brc1ccc([C@@H]2Cc3nc4cccc5c4c(c32)CC5)cc1 587207557 GRQRYLYVCZILAT-HNNXBMFYSA-N 336.232 4.784 0 1 EJAF CCOC(=O)[C@@H]1C[C@@H](C(C)(C)C)Cc2c1nc1cccc3c1c2CC3 587212244 RBHIZOUYIDTJHO-WMLDXEAASA-N 337.463 4.589 0 1 EJAF O=C(c1csc(-c2ccc3c(c2)CCO3)n1)c1coc2ccccc12 587281000 NMSODZGNPFRPNS-UHFFFAOYSA-N 347.395 4.722 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C1CCC(C(F)(F)F)CC1)O2 587383180 RJPSEGKUSRAPHT-VCMHEYGDSA-N 341.373 4.670 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(F)cc1)(C1CC1)CC2=O 587466047 ILMUUOZRLLVSCK-OAQYLSRUSA-N 340.394 4.755 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2CC[C@@H]1C 587476743 ARDAEANZKOBXEJ-FPTDNZKUSA-N 336.431 4.788 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(OC)cc1C)CC2=O 587484017 VXUJJDPVMSNOJB-NRFANRHFSA-N 340.419 4.542 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(O)cc3ccccc13)CC2=O 587485221 UFMZZTHQCJSJIK-OAQYLSRUSA-N 348.398 4.910 0 1 EJAF C[C@@H](N=O)[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587501852 CNGGDOPYABAQKD-SPLOXXLWSA-N 335.403 4.581 0 1 EJAF CCC(CC)(CC)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603232 OEHNMVKNLSWCMJ-YLJYHZDGSA-N 340.419 4.939 0 1 EJAF CC1CCC2(CC1)N[C@H](C)Cc1ccc(F)c(Br)c12 587816946 GDUHXVQRLFKBBF-NOEPWBJOSA-N 326.253 4.528 0 1 EJAF FC(F)(F)c1cnc2[nH]c(C=C3C4CC5CC(C4)CC3C5)nc2c1 587965054 MVRPVRHMNSQOIE-UHFFFAOYSA-N 333.357 4.816 0 1 EJAF Cc1cc(C)cc([C@H](O)c2ncc(-c3cccc4ccccc34)[nH]2)c1 1857595885 KXQBLMCMOZBNIA-NRFANRHFSA-N 328.415 4.928 0 1 EJAF C=CC(C)=CC[C@@H]1C(CO)=C[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@@]12C 2356595658 PBJLZMRCFXSVIM-AQCRLBJHSA-N 346.511 4.822 0 1 EJAF COC1(OC)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)CCC[C@]32O)C1 2356663540 LARNLKQGNRQTPJ-BFMMEKFXSA-N 336.516 4.523 0 1 EJAF CN1[C@H]2CC[C@@H]1CC(O[C@@H](c1ccc(F)cc1)c1cccc(F)c1)C2 13800186 MIJCRUAXIVIMFX-JKWVGCSGSA-N 343.417 4.696 0 1 EJAF COc1ccc(-c2c(O)cc3c(oc4ccc(O)cc43)c2OC)cc1 35930280 LCMGLFUBCRALOH-UHFFFAOYSA-N 336.343 4.681 0 1 EJAF biogenic CSc1ccc(C2=C(c3cccs3)C(=O)N3CCC[C@H]3C2)cc1 40981206 BZPJZEQQOVRUIE-AWEZNQCLSA-N 341.501 4.776 0 1 EJAF C[C@H]1S[C@@H](c2c(Cl)cccc2Cl)N(c2ccccn2)C1=O 45495533 XTAVLRWOPAIEDI-PSLIRLAXSA-N 339.247 4.556 0 1 EJAF CC(C)(C)c1nc(-c2cnc3ccccc3c2)c(-c2ccncc2)[nH]1 84653608 WOMTUQORZZQBPJ-UHFFFAOYSA-N 328.419 4.984 0 1 EJAF in-vitro N[C@@H]1C[C@@H]1c1ccc(OCc2ccccc2)cc1OCc1ccccc1 87613244 AIESLRYVUHRPAA-FGZHOGPDSA-N 345.442 4.659 0 1 EJAF CCCCC(=O)[C@@]12C[C@@]1(CCCC)c1cc(Cl)ccc1NC2=O 101048803 VHVTVOIASZETTA-RBUKOAKNSA-N 333.859 4.870 0 1 EJAF CCCCC[C@@H]1c2nc3cccc4c3c(c2C[C@H]1CC(=O)OC)CC4 587213540 JANFWTMGHXVGEN-HOTGVXAUSA-N 337.463 4.733 0 1 EJAF Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cnc1Cl 587498584 JDGBRNWKKDTKIX-KRWDZBQOSA-N 327.811 4.629 0 1 EJAF Cc1ccc(O[C@H](C)[C@]2(C)c3ccc(F)cc3C[C@H]3CCCN32)cc1 963103258 KVVHXXBHILJBAB-ZWDAVXSWSA-N 339.454 4.837 0 1 EJAF Cc1ccc(/C=C2\SC(=O)N(Cc3ccc4ccccc4c3)C2=O)o1 13479514 FMNYKFNXMFKFCH-WQRHYEAKSA-N 349.411 4.978 0 1 EJAF O=C(c1ccccc1)[C@@H](c1ccccc1)[C@@H]1OCCc2ccccc21 25978342 GFSNZFALFGDWIM-FYYLOGMGSA-N 328.411 4.967 0 1 EJAF CCc1cc([C@@H]2[C@@H](c3ccc(Cl)cc3)C[C@@H]3CC[C@H]2N3C)on1 26818185 ZJSJRAMPYCUPKH-DODZYUBVSA-N 330.859 4.624 0 1 EJAF Cc1ccc([C@@H]2CC3(N(C)C)CCNC2[C@@H](c2ccc(C)cc2)C3)cc1 40936933 ZEKCXPIUKGKSPX-KFGJODCASA-N 348.534 4.627 0 1 EJAF Oc1cc(OCc2ccc(F)cc2)cc(OCc2ccc(F)cc2)c1 71296326 GBKGSSPYMFQJGB-UHFFFAOYSA-N 342.341 4.828 0 1 EJAF CNc1nc2cnc(Nc3cccc(C)c3)cc2n1-c1ccccc1 74388782 GFUAOFLIPZUZOH-UHFFFAOYSA-N 329.407 4.514 0 1 EJAF Cc1ccc(Cc2ccc(-c3ccccc3Cl)nc2)c(C(=O)O)c1 96173360 VUMSJMSLUHRJMT-UHFFFAOYSA-N 337.806 4.999 0 1 EJAF CC(=O)Nc1cccc(-c2cc3c(c4c2ccn4C)[C@@H]2CC[C@@H]3O2)c1 102882716 UGCCBEDRRCUSIH-OALUTQOASA-N 332.403 4.710 0 1 EJAF Fc1cc(Br)cc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12 586883481 KISWFIAPFQZROS-PRTSGDIISA-N 349.247 4.932 0 1 EJAF Clc1cnc2[nH]c(-c3cc(Br)ccc3Cl)nc2c1 586980067 HICPTVPTRDDMGF-UHFFFAOYSA-N 343.011 4.694 0 1 EJAF COC(=O)c1ccc2nc(/C=C/c3cccc(Cl)c3Cl)[nH]c2c1 587055602 VKDRMBSBYAVCKB-SOFGYWHQSA-N 347.201 4.827 0 1 EJAF Fc1cc(Br)cc2c1-c1nc3cccc4c3c(c1C2)CC4 587212352 GQEALZPYRRZZDO-UHFFFAOYSA-N 340.195 4.806 0 1 EJAF C[C@@]1(c2ccnc(C(F)F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587505399 KRUSYUIQZYABLC-FQEVSTJZSA-N 343.373 4.779 0 1 EJAF CC(C)(C)CC[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603079 ZSAVDHZWWQBENM-UWJYYQICSA-N 340.419 4.939 0 1 EJAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1CC1CCCC1 587655743 ACXKWVAGFFBDRK-UHFFFAOYSA-N 340.373 4.532 0 1 EJAF CCOc1cc(-c2cccc(F)c2)nn1Cc1cccc(Cl)c1 587870716 GWNKACFMLCPXHQ-UHFFFAOYSA-N 330.790 4.790 0 1 EJAF Fc1ccc(F)c(-c2csc(-c3ccnc(OCC4CC4)c3)n2)c1 587922722 XULSERLIFQARDE-UHFFFAOYSA-N 344.386 4.939 0 1 EJAF CC[C@@]1(Cc2nc3cc(F)cc(F)c3[nH]2)CC(=O)c2ccccc2C1 587961583 SDRXQOOKXITFSU-FQEVSTJZSA-N 340.373 4.609 0 1 EJAF C[C@@H](Nc1ncnc2oc(-c3ccccc3O)cc12)c1ccccc1 1772588508 ZBKBRUQITARHSR-CYBMUJFWSA-N 331.375 4.769 0 1 EJAF CCCC(=O)c1cnc2c(C(=O)O)cccc2c1Nc1ccccc1C 11120 WPYMNNQLIHHZRW-UHFFFAOYSA-N 348.402 4.968 0 1 EJAF Cc1cc(-c2cn3ccccc3n2)ccc1OCCCN1CCCCC1 13819582 TUILNKPRPMCZAO-UHFFFAOYSA-N 349.478 4.565 0 1 EJAF C[C@H]1CN(C[C@H]2C[C@H]2c2ccccc2)CC[C@@]1(C)c1cccc(O)c1 26151488 ZBKMHZDNQWQSNM-WTYSZDEDSA-N 335.491 4.795 0 1 EJAF C[C@@H]1c2cccc(O)c2CCN1CCc1ccc(Cl)c(Cl)c1 45168611 CUTCUHNFFDPVPV-GFCCVEGCSA-N 336.262 4.861 0 1 EJAF Clc1cccc(-n2cnc(-c3ccccc3Nc3ccncc3)n2)c1 87722382 WWSMUSMZKHCXMJ-UHFFFAOYSA-N 347.809 4.726 0 1 EJAF C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 118934682 TVQLGEQCRYNUJZ-VBFLNORGSA-N 344.587 4.843 0 1 EJAF C/C=C1\C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C\CC[C@@]3(C)O[C@@H]3C[C@@H]12 138995602 RJNXYZVXIUZUGQ-JJQJEICMSA-N 330.468 4.879 0 1 EJAF Cc1cccc(CNc2nc(N3CCCCC3)nc3ccccc23)c1 140686722 CIFFDQSOWOPPFQ-UHFFFAOYSA-N 332.451 4.541 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@H]1[C@H]2CC[C@@H](C2)[C@H]31 586991686 VPEFYLLBXJWBDA-BHWMQLMCSA-N 339.394 4.763 0 1 EJAF Fc1ccc(/C=C\c2nc3cc(Cl)c(Cl)nc3[nH]2)c(F)c1 587148230 GUIPVDNNSXCBRS-RQOWECAXSA-N 326.133 4.713 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H]1C[C@@H]1c1ccccc1Cl)O2 587379762 WPDQCUANCSLKDK-WAWZGNHOSA-N 341.838 4.758 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CCCc3cc(F)ccc31)CC2=O 587469733 CHZHFIGZUQSLOT-NRFANRHFSA-N 340.394 4.681 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCC)cc1C)CC2=O 587477844 HKSYZEXDVCZITM-HXUWFJFHSA-N 340.419 4.758 0 1 EJAF CC(C)(C)[C@@]1(Cc2ccccn2)CC(=O)c2ccc3c(c2O1)CCCC3 587515495 OUVMFQCLERNZJI-HSZRJFAPSA-N 349.474 4.953 0 1 EJAF Cc1cccc(C)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587820516 PPZBTSZSTQWWDE-KZULUSFZSA-N 348.259 4.829 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2CCCC[C@H]2C)N1 587823985 SUMXFUMWCXUSBU-NRVFGDBUSA-N 340.280 4.990 0 1 EJAF C[C@@H]1CC=CC[C@H]1c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587967355 NRYMJBPCHVWDKO-RKDXNWHRSA-N 331.288 4.682 0 1 EJAF c1ccc(-c2ccc3c(c2)CCN[C@@]32[C@H]3CCO[C@@H]3C23CCCC3)cc1 962673102 ZOXBCTPNQYRYEE-WPFOTENUSA-N 345.486 4.674 0 1 EJAF N=c1c2ccccc2nc(-c2ccccc2)n1-c1ccc(Cl)cc1 1772597313 CHDUGNUDFIEEKW-UHFFFAOYSA-N 331.806 4.825 0 1 EJAF CCc1ccc([C@@H](O)c2nc(-c3ccc(C(F)(F)F)cc3)c[nH]2)cc1 61929853 OOTSNCPHZLCRSC-QGZVFWFLSA-N 346.352 4.740 0 3 EJAF COc1ccccc1[C@H](CC(=O)c1ccccc1)C(=O)c1ccccc1 95568967 REDMKBQPUJJWFQ-FQEVSTJZSA-N 344.410 4.935 0 3 EJAF CCCCCC[C@H](CN(CCCC)S(C)(=O)=O)c1ccccc1 203473015 GZYMEBKEMZGVPI-LJQANCHMSA-N 339.545 4.802 0 3 EJAF Cc1noc(C)c1-c1nc(NCc2cccs2)c2ccccc2n1 4266133 ODJJNYYCJJDWAU-UHFFFAOYSA-N 336.420 4.575 0 1 EJAF COc1ccc(/C=C2/c3ccccc3C(=O)c3ccsc32)cc1O 35080105 XMVTYYHTJPBUGR-YBEGLDIGSA-N 334.396 4.596 0 1 EJAF Clc1ccc2c(c1)[C@@H]1CCN[C@H](Cc3cccc4ccccc34)[C@@H]1N2 40461342 SWAXUOIPNPGYRL-VLCRHTCISA-N 348.877 4.976 0 1 EJAF O=C(Nc1ccc2cccnc2c1)c1ccc(-c2ccccc2F)nc1 40918218 AALSSIPJHRUUNY-UHFFFAOYSA-N 343.361 4.688 0 1 EJAF Cc1ccc([C@H]2CC3(N(C)C)CCNC2[C@@H](c2ccc(C)cc2)C3)cc1 40936934 ZEKCXPIUKGKSPX-SSPWFOHLSA-N 348.534 4.627 0 1 EJAF CC1=CC2=NC[C@@H](C(=O)c3ccc(C4CCCCC4)cc3)CN2C=C1 43061139 YYYOZEUXIZLRGW-HXUWFJFHSA-N 334.463 4.721 0 1 EJAF COc1cc(/C=C/C2=Nc3ccccc3C2(C)C)cc(OC)c1OC 96934723 IHQGUROABWTMMI-ZHACJKMWSA-N 337.419 4.790 0 1 EJAF c1ccc([C@]2(CCNCC3CCCC3)CCOC3(CCCC3)C2)nc1 96940326 BXNSOLGZCCPCHT-OAQYLSRUSA-N 342.527 4.613 0 1 EJAF CC[C@H](C)C(=O)c1c(O)cc2c3c1OC(C)(C)[C@H]1CC[C@@](C)(C[C@@H]31)O2 169294378 FUOLYAMVOGPERE-PSAMWYLNSA-N 344.451 4.827 0 1 EJAF CC(C)Oc1cc2nc(C(C)(C)Cl)[nH]c2cc1Br 587008105 HHKYMTWXBXISOH-UHFFFAOYSA-N 331.641 4.587 0 1 EJAF Cc1nc(-c2ccccc2)sc1Cc1nc2cncc(Cl)c2[nH]1 587012497 RVGBQPTXCGDEMI-UHFFFAOYSA-N 340.839 4.634 0 1 EJAF CC/C=C/C[C@@H]1c2nc3cccc4c3c(c2C[C@H]1CC(=O)OC)CC4 587212490 AIHTWTFCJVSQJJ-SWJNODNISA-N 335.447 4.509 0 1 EJAF CC1(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)CC1 587351963 HXFUQCGFLWBTTH-WIYYLYMNSA-N 340.394 4.839 0 1 EJAF COc1cc(Cl)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587498631 FFVXRNRYLAYNBO-LJQANCHMSA-N 342.822 4.934 0 1 EJAF O=C1C[C@@H](c2ccc3cc(F)ccc3n2)Oc2c1ccc1c2CCCC1 587507434 MOYJBEKHQAWDEF-NRFANRHFSA-N 347.389 4.959 0 1 EJAF COc1ccccc1C(=O)c1c(C(F)(F)F)[nH]c2cc(F)ccc12 587634398 ZNCDSWSLVGXMDV-UHFFFAOYSA-N 337.272 4.565 0 1 EJAF COc1ccc2c(c1)CCC=C2Cc1nc2cc(Cl)cc(F)c2[nH]1 587933975 CFNLEAZXXKNFQD-UHFFFAOYSA-N 342.801 4.936 0 1 EJAF C[C@@H]1CC=CC[C@H]1c1nc2cc(Br)c(F)c(F)c2[nH]1 587967501 PBLFTHKPGXWQSD-HTQZYQBOSA-N 327.172 4.673 0 1 EJAF Fc1ccc2c(c1)C[C@H]1CCCN1[C@@H]2c1ccc(-c2ccccc2)nc1 963101160 JNUUPXZHNSPUFR-NFBKMPQASA-N 344.433 4.998 0 1 EJAF CCCCc1c(-c2ccc(OC)cc2)nc(=N)[nH]c1-c1ccc(C)cc1 1857651739 WGNPIWGRFSLCTN-UHFFFAOYSA-N 347.462 4.883 0 1 EJAF CCC(C)=CC(=O)O[C@@H]1CC[C@](C)(O)[C@@H]2CC(C(C)C)=CC[C@@]12C 2356465251 LMHRWOCMLHBWKW-UKAVVXHISA-N 334.500 4.798 0 1 EJAF Cc1c(C)c2ccc(OCc3csc(C(C)C)n3)cc2oc1=O 28219208 TZOMHRVMPVCUTI-UHFFFAOYSA-N 329.421 4.569 0 1 EJAF Clc1ccc(-c2nc(CNC3C4CC5CC(C4)CC3C5)co2)cc1 72185750 BFYDDVPNRGGNMG-UHFFFAOYSA-N 342.870 4.909 0 1 EJAF Cc1nc(C2CC2)sc1-c1nc2ccc(Br)c(C)c2[nH]1 587011108 CQIFKZSGAIDWGQ-UHFFFAOYSA-N 348.269 4.943 0 1 EJAF Cc1ncsc1-c1c[nH]cc1-c1nc2ccc3c(c2[nH]1)CCCC3 587028223 MMIOHIWFVYOGSV-UHFFFAOYSA-N 334.448 4.869 0 1 EJAF COc1ccc2nc(-c3nc4c(ccc5nc(C)ccc54)[nH]3)sc2c1 587035161 MLMVLRWPYWIISE-UHFFFAOYSA-N 346.415 4.705 0 1 EJAF Fc1cccc([C@H]2C[C@@H]2c2nc3ccc(Br)c(F)c3[nH]2)c1 587161709 PYXWHXMAFSUDNG-MNOVXSKESA-N 349.178 4.875 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1cccc(-c4cccs4)c1)[C@@H](C2)C3=O 587451392 OAXHTCFIRFQXNI-KKSFZXQISA-N 348.423 4.912 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(CCc1ccccc1F)CC2=O 587469152 XBEPZQBSUJMIOX-NRFANRHFSA-N 342.410 4.841 0 1 EJAF O=C1C[C@@]2(CCCc3cc(F)ccc32)Oc2c1ccc1c2CCCC1 587503274 DRHUPAKEGHNYHD-JOCHJYFZSA-N 336.406 4.902 0 1 EJAF CC(C)C[C@@]1(C(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601208 RMAHCGJIFLRRNK-NQIIRXRSSA-N 340.419 4.795 0 1 EJAF O=C(c1c(-c2cccc(F)c2)[nH]c2cc(F)ccc12)C(F)(F)F 587633741 KPLPQHIIRBNGPO-UHFFFAOYSA-N 325.236 4.858 0 1 EJAF Cc1ccc(-c2csc(CCN(C)C(=O)OC(C)(C)C)n2)cc1C 587920121 ALDIVZWBIKBOJP-UHFFFAOYSA-N 346.496 4.836 0 1 EJAF COc1ccc2c(c1)C[C@@H](c1nc3cc(Cl)c(Cl)nc3[nH]1)CC2 587938446 XGXKEEVZQQKEIE-JTQLQIEISA-N 348.233 4.546 0 1 EJAF CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)CCO2 1772618417 CUMZMIDJUYSULN-NSCUHMNNSA-N 347.380 4.786 0 1 EJAF O=S(=O)(Nc1ccc2oc(-c3ccccc3)cc2c1)c1ccccc1 209848 VOLVDUGISLPQQZ-UHFFFAOYSA-N 349.411 4.901 0 1 EJAF O=C(O)c1ccc(Nc2nc3ccccc3nc2-c2cccs2)cc1 1645524 KGKGVKCWIMOIFH-UHFFFAOYSA-N 347.399 4.800 0 1 EJAF Cc1cc(C)cc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)c1 3816414 AAVVJYRIFZWOQJ-UHFFFAOYSA-N 341.418 4.690 0 1 EJAF O=C(Nc1ccccc1)Nc1ccc2cnccc2c1Br 13489005 XRTFJGRCFNEGQM-UHFFFAOYSA-N 342.196 4.641 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@]5(CCC(=O)O5)CC[C@@]43C)[C@@H]1CCC2=O 13671521 MPAVXAYGGRRTRK-QDYOMNNKSA-N 344.495 4.674 0 1 EJAF CC(C)[C@@H]1CC[C@H](C)C[C@@H]1O[C@@H]1OC(=O)C[C@@H]1Sc1ccccc1 17194512 XGLWGCATXFVQIR-ATCHWDNASA-N 348.508 4.898 0 1 EJAF O=C(CCCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1 28330948 MKKVICQMAQSORB-UHFFFAOYSA-N 349.434 4.898 0 1 EJAF Oc1ccc2[nH]c3ccc(Br)cc3c2c1Br 34646858 ACEIRFTVNJUZMG-UHFFFAOYSA-N 341.002 4.552 0 1 EJAF C[C@H]1[C@@H]2CC[C@@H](c3ccccc3)CN2CC[C@@]1(C)c1cccc(O)c1 35075191 RBPDWVPVDMDPMQ-WTYSZDEDSA-N 335.491 4.938 0 1 EJAF Cc1cnc(-c2cnc(N[C@@H]3CCCC[C@H]3C)nc2-c2ccco2)o1 82165403 FTGSSFKYYYOUNQ-IUODEOHRSA-N 338.411 4.691 0 1 EJAF COc1ccc2c(c1)O[C@H](c1ccc(Cl)cc1)C[C@@H]2n1ccnc1 89456157 OJGDRCGNIWYTLG-ROUUACIJSA-N 340.810 4.658 0 1 EJAF Clc1ccc2nc(Nc3nnc(-c4ccccc4)o3)sc2c1 98082398 MVJPDXAPMSOZLJ-UHFFFAOYSA-N 328.784 4.743 0 1 EJAF COc1ccc(-c2cc3ccccc3nc2[C@@H](O)c2ccccc2)cc1 169312326 UMHOBILJFFBLIY-QHCPKHFHSA-N 341.410 4.992 0 1 EJAF CC1=CCC[C@@]2(C)O[C@@H]2C[C@@H]2[C@H](CC(C)=CCC1)OC(=O)C21CC1 254112417 DNGHVFVRPAPXHO-AJYBTWMASA-N 330.468 4.713 0 1 EJAF CCS[C@@H](C(=O)c1ccc(Cl)cc1)n1cnc2ccccc21 473096814 BMINNCHLXNAGCS-KRWDZBQOSA-N 330.840 4.824 0 1 EJAF Cc1ccc(SCc2nc3c(Br)ccnc3[nH]2)c(C)c1 586964005 UUCFQOIRIAJEPO-UHFFFAOYSA-N 348.269 4.630 0 1 EJAF Cc1ccc2c3c(c4c(nc13)-c1ccc(N)cc1C4)-c1ccccc1C2=O 586995329 FRUBEVGHORSSNG-UHFFFAOYSA-N 348.405 4.908 0 1 EJAF c1ccc2c(c1)ncc1[nH]c(-c3ccc(-c4nccs4)cc3)nc12 587023048 CRZBLUHNBRFHKO-UHFFFAOYSA-N 328.400 4.902 0 1 EJAF Clc1ncc(Br)c2nc(/C=C/c3ccsc3)[nH]c12 587026844 YTIWJZOGGMAHEI-OWOJBTEDSA-N 340.633 4.606 0 1 EJAF CCO[C@H]1CCc2nc3c(C)ccc4c3c(c2C1)-c1ccccc1C4=O 587099665 RINMCPMATJCADJ-AWEZNQCLSA-N 343.426 4.648 0 1 EJAF Cc1ccc2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c2c1C 587120932 ZXLZHKQYPAUHKS-UHFFFAOYSA-N 330.313 4.742 0 1 EJAF Cc1cc(F)c2[nH]c(-c3c(F)c(F)c(S)c(F)c3F)nc2c1 587134884 QDCXCQVYTGRQOT-UHFFFAOYSA-N 330.281 4.523 0 1 EJAF O=C(CCc1nc2cc(Cl)cc(Cl)c2[nH]1)c1ccc(F)cc1 587162311 JALNPSCAVXLQDR-UHFFFAOYSA-N 337.181 4.824 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccc(Cl)c1F)(C1CC1)O2 587385074 LNCOYSLVPQKHEA-LJQANCHMSA-N 345.801 4.640 0 1 EJAF CCC[C@@]1(c2cc(C)sc2C)CC(=O)c2cc(C)cc(N)c2O1 587408907 FIRYOKGRSYYSTN-IBGZPJMESA-N 329.465 4.916 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(OCC)cc1)CC2=O 587480866 PPJZCVPQNZOSEZ-NRFANRHFSA-N 340.419 4.624 0 1 EJAF O=C1C[C@@H](c2cccc3cnccc23)Oc2c1ccc1c2CCCC1 587513073 ANFCHFOROMXQTN-NRFANRHFSA-N 329.399 4.820 0 1 EJAF Fc1ccc2cc(-c3cn4nc(C(F)(F)Cl)sc4n3)oc2c1 653686236 DUEJYBBLBDARNW-UHFFFAOYSA-N 343.717 4.631 0 1 EJAF CN(C)CCNCc1ccccc1Sc1cccc2ccccc12 1772640544 IYMMTZMKJJWGPM-UHFFFAOYSA-N 336.504 4.642 0 1 EJAF C[C@@]1(c2cccc(C=Cc3ccc(Cl)cn3)c2)CCSC(=N)N1 1857627900 BLLJTLUCMVMYGB-SFHVURJKSA-N 343.883 4.782 0 1 EJAF CC(C)[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=S 1857641930 ZBDGSGHUORCIBV-INIZCTEOSA-N 328.868 4.955 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C=C[C@@](C)(O)C[C@@H]21 1857650033 PGZISGZFEFJPOZ-WHSLLNHNSA-N 330.468 4.707 0 1 EJAF CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2C=C[C@H](O)[C@]21C 33831786 IZVSYFSOPGJXBC-VTTGRNCBSA-N 330.512 4.761 0 1 EJAF CC(C)COc1cc(/C=C/c2ccccc2)nc(OCC(C)C)n1 40957054 YYKWRMLIYXDTSP-ZHACJKMWSA-N 326.440 4.717 0 1 EJAF CN(C(=S)Nc1sc2ccccc2c1C(=O)O)C1CCCCC1 43121836 HPSBWWKXGLHHGT-UHFFFAOYSA-N 348.493 4.561 0 1 EJAF Cn1cc(-c2csc(-c3c[nH]c4ccc(F)cc34)n2)c2cccnc21 96934773 XNWCQOHZTRFUBF-UHFFFAOYSA-N 348.406 4.984 0 1 EJAF C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](Cc1ccc3c(c1)OCO3)O2 238775769 TVUKAZBHCZRCLV-AJALSWGYSA-N 338.403 4.564 0 1 EJAF CC[C@H](C)n1cc(Cl)c(-c2nc3cc(Cl)c(OC)cc3[nH]2)n1 587080954 VVCALCCDJTUTQM-QMMMGPOBSA-N 339.226 4.713 0 1 EJAF Cc1c([C@@H]2CCCNC2)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587095967 DLWAALIFBYCOMI-OAHLLOKOSA-N 342.442 4.530 0 1 EJAF O=C(Nc1ccccc1)c1ccc(-c2nc3c(Cl)nccc3[nH]2)cc1 587243182 CSHMCHYXZZWGRT-UHFFFAOYSA-N 348.793 4.531 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](C[C@H](C)c1ccc(C)o1)CC2=O 587487031 YLFBUVZYECBARM-GXTWGEPZSA-N 328.408 4.774 0 1 EJAF CCN(CC)[C@@H]1CCCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587511128 JCOYBHCAMHNQBR-IRLDBZIGSA-N 341.495 4.554 0 1 EJAF CC(=O)CC/C=C/CC[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587521915 GRSBYKDBRVOTPB-LFTXJPJQSA-N 340.463 4.995 0 1 EJAF O=C1C[C@H](c2c(O)ccc3cccnc23)Oc2c1ccc1c2CCCC1 587525780 NQATWNXCLNMQEI-LJQANCHMSA-N 345.398 4.526 0 1 EJAF C[C@H]1C[C@@H](C)C[C@]2(C1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587816790 DGTXMUMUSQCZCS-JJHQXXDFSA-N 340.280 4.774 0 1 EJAF CC[C@@H]1CCC[C@@]2(C1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587817529 LQSPIIJJWRRJPA-JKDFXYPNSA-N 340.280 4.918 0 1 EJAF COc1ccc2c(c1)C[C@H](c1nc3cc(Cl)cc(C)c3[nH]1)CC2 587936319 BSNSMALYGXXSDW-CYBMUJFWSA-N 326.827 4.806 0 1 EJAF Cc1ccc(C)c(Cc2nc3cc(C)cc(Br)c3[nH]2)c1 587958722 IBTPHQOORFUXNI-UHFFFAOYSA-N 329.241 4.841 0 1 EJAF N[C@H](N=O)c1ccc2nc(/C=C\c3cccc4ccccc34)[nH]c2c1 587969054 PSAXQHURBALEDA-YBNHLDJLSA-N 328.375 4.610 0 1 EJAF CC1(C)CCC[C@H]([C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)C1 962730366 NMFOAEPNGLLVGF-IMJJTQAJSA-N 339.401 4.590 0 1 EJAF O=C(OCc1ccccc1)N1CC[C@H]2C[C@H]1c1cc(Cl)ccc12 102817490 JIZGTMDCJZRRFR-KSSFIOAISA-N 327.811 4.911 0 3 EJAF Oc1ccc2c(c1)O[C@@H](c1ccccc1)C1=C2COc2cc(O)ccc21 12353829 DKNYJXCXLJBYQD-QFIPXVFZSA-N 344.366 4.535 0 1 EJAF CCN(CC)CCC[C@@H](C)Nc1cc(OC)c(OC)c2ccccc12 27560212 LQJXDOBPFNGTKD-MRXNPFEDSA-N 344.499 4.779 0 1 EJAF COc1ccc(/C=C2\SC(=S)N=C2O)cc1OC1CCCCC1 29126278 JVLBALCODPYRID-GDNBJRDFSA-N 349.477 4.736 0 1 EJAF CC[C@H](C)[C@H](N)c1nc2ccccc2n1Cc1cccc(Cl)c1 72114355 HLXMSIGQPBCGGD-UGSOOPFHSA-N 327.859 4.784 0 1 EJAF Cc1ccc(C2=NN(C(N)=S)[C@H](c3cccc4ccccc34)C2)cc1 95581949 WFADQLXGYLZEED-FQEVSTJZSA-N 345.471 4.543 0 1 EJAF Cc1ccc2nc(C(F)(F)F)cc(N3CCC(F)(F)CC3)c2c1 96938720 KKHMQNCHQZAPKZ-UHFFFAOYSA-N 330.300 4.798 0 1 EJAF Brc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 145017650 OLTKXUNAOXANEY-UHFFFAOYSA-N 341.164 4.912 0 1 EJAF COC(C)(C)/C1=C/C=C(/C)CC[C@@H]2O[C@@]2(C)CC/C=C(\C(=O)O)CC1 195403438 BNCFPAONXILOEN-WTJSCOPNSA-N 348.483 4.807 0 1 EJAF CCCCOC(C)(C)[C@H](O)CC/C(C)=C/CC/C(C)=C/C(=O)OC 238788803 KLCRMOLQCQAIIJ-LBLWJJFSSA-N 340.504 4.569 0 1 EJAF CCOc1ccccc1-c1nc(CN2CC[C@H]3CCCC[C@H]3C2)co1 299814144 CHJANLZECXLXLT-SJORKVTESA-N 340.467 4.752 0 1 EJAF CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cncc(Cl)c3[nH]2)c1 587051180 PJXXDBYYWJOZBK-UHFFFAOYSA-N 349.221 4.526 0 1 EJAF Cc1ccc2c(ccc3nc(Cc4c[nH]c5ccc(F)cc45)[nH]c32)n1 587175713 ZTJVFROAPDUVMG-UHFFFAOYSA-N 330.366 4.631 0 1 EJAF CCc1ccc2nc([C@@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)[nH]c2c1 587235062 FDAMMNMHJXNHFR-HUUCEWRRSA-N 343.471 4.676 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1ccc(Oc4ccccc4)o1)[C@@H](C2)C3=O 587456179 SHVGUYXNJYWUFJ-BTYIYWSLSA-N 348.354 4.569 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1c(F)ccc(C)c1F)CC2=O 587467913 UREHINJZECTXRK-HXUWFJFHSA-N 346.373 4.812 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1sccc1Cl)CC2=O 587494183 KALFSDWXBGVQIM-KRWDZBQOSA-N 336.840 4.940 0 1 EJAF C[C@@H]1CCCC[C@@H]1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601166 FLDKUDZNHFIILW-PKEAVRCTSA-N 338.403 4.549 0 1 EJAF C[C@H](C1CCCC1)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603794 RQGOPIYMCLIQCN-XMLVGPMBSA-N 338.403 4.549 0 1 EJAF O=C(c1ccccn1)c1c(-c2ccco2)[nH]c2ccc(F)c(Cl)c12 587631915 MAWCBEVDBDVAHJ-UHFFFAOYSA-N 340.741 4.846 0 1 EJAF CC(=O)c1c(-c2ccc(Br)cc2)[nH]c2cc(F)ccc12 587632577 KNXDHNAARQADNS-UHFFFAOYSA-N 332.172 4.939 0 1 EJAF CCc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587818791 JXTWFIMODSECFQ-ADLMAVQZSA-N 348.259 4.774 0 1 EJAF CCC(CC)C[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587819766 NIWMBAXUTBZNES-HWPZZCPQSA-N 328.269 4.990 0 1 EJAF C[C@@H]1[C@@H]2C[C@H](C[C@H]1NCc1ccc(Br)s1)C2(C)C 1857630476 HBRRUUWOLPVOMH-VCDKRKBESA-N 328.319 4.671 0 1 EJAF CC1(C)[C@H]2CC[C@]3(C)[C@H](CC[C@H]4CC(=O)C[C@@]43C)[C@]2(C)CC[C@H]1O 2356610609 QMAWOFMVMFRFCF-VWPINOPTSA-N 332.528 4.985 0 1 EJAF CCCCCC(=O)CC[C@@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)O 2356671139 PCNTYYZBVYGRNZ-SJLPKXTDSA-N 336.472 4.713 0 1 EJAF C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]23CCC(=O)C[C@H]2CC[C@@H]13 13558980 VBMBLOHWTJOZMT-ZKVBVRCCSA-N 330.512 4.739 0 1 EJAF NN(c1ccccc1)c1nnc(-c2ccccc2-c2ccccc2)s1 26378787 YTBIMSJCCRKBAG-UHFFFAOYSA-N 344.443 4.884 0 1 EJAF COc1ccc(-c2ccc(-c3ccc(OC)c(OC)c3)o2)cc1OC 26958222 ZESHRVUYCRWWFA-UHFFFAOYSA-N 340.375 4.648 0 1 EJAF biogenic,in-vivo CCC[C@@]1(CCCNC)Cc2ccccc2N(c2ccccc2)C1=O 28528554 LQONCZWYZLNINV-JOCHJYFZSA-N 336.479 4.694 0 1 EJAF CCC(C)(C)C(OC(=O)CCc1ccc(O)cc1O)C(C)(C)CC 28645012 STLZYPILGSDIDW-UHFFFAOYSA-N 336.472 4.815 0 1 EJAF CCc1nc(-c2ccc(OC)cc2O)c(CC)nc1NC(CC)CC 72178459 ROTCLVQDMCABPY-UHFFFAOYSA-N 343.471 4.583 0 1 EJAF N[C@H]1C[C@@H]1c1ccc(OCc2ccccc2)cc1OCc1ccccc1 87613242 AIESLRYVUHRPAA-YADHBBJMSA-N 345.442 4.659 0 1 EJAF CO[C@@]1(C)/C=C/[C@H](C(C)C)CC[C@](C)(CO)C(=O)C/C(C)=C/CC1 139296852 SMQWSSYCOXKPKV-OUKFZWRSSA-N 336.516 4.698 0 1 EJAF CC(=O)OC[C@@]1(O)C[C@]23CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]2CC[C@H]1C3 238774624 BLFBCGGLRLIPKT-HNJSAKBSSA-N 348.527 4.713 0 1 EJAF C[C@@H]1[C@H](O)C[C@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1 252426437 BPCLELONGIWKCR-INXYXQHBSA-N 336.262 4.766 0 1 EJAF Brc1ccc2c(c1)[C@H]1[C@@H]3CCC[C@@H]3[C@H]2N2CCCC[C@H]12 254025937 XCQPRABADLVMAZ-KQIDPQQZSA-N 332.285 4.872 0 1 EJAF Oc1ccc2scc(-c3nc4c(Cl)cnc(Cl)c4[nH]3)c2c1 587033473 VUGRKQKJERDSFX-UHFFFAOYSA-N 336.203 4.852 0 1 EJAF FC(F)=C(C[C@@H]1CCCN1)c1nc2cc(Cl)c(Cl)cc2[nH]1 587089158 YIIQGJXXUBQWBI-ZETCQYMHSA-N 332.181 4.619 0 1 EJAF O=C(c1cc(Cl)cc(Cl)c1)c1cc2c3c(cccc3n1)CC2 587209242 LKMXCDPLFKPXBF-UHFFFAOYSA-N 328.198 4.871 0 1 EJAF FC(F)(F)Oc1ccc(Cc2cnc3cccc4c3c2CC4)cc1 587210643 UCEDPNWQZQTLAR-UHFFFAOYSA-N 329.321 4.823 0 1 EJAF Fc1ccc(Cc2cc3c4c(cccc4n2)CC3)c(Br)c1 587212072 BHJJKGRHYKBEFV-UHFFFAOYSA-N 342.211 4.826 0 1 EJAF Clc1ccc2nc(-c3cccnc3NCc3ccccc3)[nH]c2c1 587229970 NVIJLLMBTHJSNZ-UHFFFAOYSA-N 334.810 4.890 0 1 EJAF CC1(C)C[C@@H]1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352084 IFBPPOAYGNOKTF-UEXGIBASSA-N 340.394 4.695 0 1 EJAF COc1cc2c3c(c1)O[C@H](C1CCC(c4ccccc4)CC1)[C@@H](C2)C3=O 587446189 ANZYJEZMZQGROD-XCEZZBMISA-N 348.442 4.785 0 1 EJAF CCOC(=O)c1c(-c2ccccc2F)[nH]c2ccc(F)c(Cl)c12 587629707 YJGLUEVNGAOAPM-UHFFFAOYSA-N 335.737 4.943 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC2(C)C)N1 587824449 WUOBZXMUWJVIFP-QFYYESIMSA-N 326.253 4.528 0 1 EJAF Cc1[nH]c2ccc(Br)cc2c1C[C@@H](N)c1ccc(F)cc1 1857537893 JFVYRKBRZJZDAW-MRXNPFEDSA-N 347.231 4.620 0 1 EJAF CCC(=O)[C@@H](C)CCCC(C)=CC[C@H](O)C=Cc1csc(C)n1 2356332199 BSUTWIMCWXXFTI-YJBOKZPZSA-N 335.513 4.948 0 1 EJAF CC(C)CNC(=O)C=CC=CC[C@@H]1CCc2ccc(Cl)cc2C1 2356333569 TWZVEXSALOWIHE-MRXNPFEDSA-N 331.887 4.720 0 1 EJAF C[C@H](NC(=O)Nc1cccc2[nH]ncc12)c1ccc2ccccc2c1 14973767 ZMOPUGNHDAYKSY-ZDUSSCGKSA-N 330.391 4.599 0 1 EJAF CC[C@@H](C)CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 26576196 NGWLAAKREHBOAU-CQSZACIVSA-N 340.854 4.570 0 1 EJAF Cc1ccc(-c2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cc1C 27107570 FLHJOEORSRPRJT-UHFFFAOYSA-N 334.444 4.979 0 1 EJAF Cc1cccc(C)c1C(=O)NCCSCc1cccc(Cl)c1 49803335 TWJCXRPVOFSSLH-UHFFFAOYSA-N 333.884 4.620 0 1 EJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(C)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 58623359 PZIAXYPYTLWORA-GUVRQMKRSA-N 332.528 4.985 0 1 EJAF CCCOc1cc(N(CC)c2ccc(C(=O)O)cn2)ccc1C(C)C 66112568 YAOLHBZSNTZZQF-UHFFFAOYSA-N 342.439 4.850 0 1 EJAF O[C@](c1ccc(Cl)cc1)(c1cccnc1)c1sccc1Cl 72186457 SBBRWRRRYJXEQQ-MRXNPFEDSA-N 336.243 4.734 0 1 EJAF CCOC[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H]1N2C 84759532 VCVWXKKWDOJNIT-WBOJAVRRSA-N 328.283 4.596 0 1 EJAF in-man CCCC[n+]1ccn([C@@H](c2ccccc2)c2cc3ccccc3o2)c1 95586152 YXUHWSULIGZEKM-QFIPXVFZSA-N 331.439 4.960 0 1 EJAF Oc1c2c(nc3cc(-c4ccc(-c5ccccc5)cc4)nn13)CCCC2 101960786 FFWZBBRRUOKIJZ-UHFFFAOYSA-N 341.414 4.648 0 1 EJAF Cc1ccc2c3c(cc(-c4cncs4)nc13)-c1ccccc1C2=O 587102113 QOMNHSJRZXOSIE-UHFFFAOYSA-N 328.396 4.878 0 1 EJAF Cc1ccc2c(ccc3nc(-c4ncccc4C(F)(F)F)[nH]c32)n1 587108087 GVJNFAJWFJFKSC-UHFFFAOYSA-N 328.297 4.500 0 1 EJAF Cc1cc2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c2cc1F 587133793 CVZSIULHCZJMBM-NSCUHMNNSA-N 342.242 4.876 0 1 EJAF COc1c(F)cc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)cc1F 587134280 FAQDVKYSZRYRFI-UHFFFAOYSA-N 346.230 4.675 0 1 EJAF O=C1c2ccccc2-c2cc(-c3cc(O)ccc3O)nc3cccc1c23 587206167 HQHKXBIMIOEGMD-UHFFFAOYSA-N 339.350 4.524 0 1 EJAF COc1cc2c3c(c1)O[C@]1(CCCC[C@H]1c1ccccc1)[C@@H](C2)C3=O 587448192 ZZUUPILQSNHLPQ-SPEDKVCISA-N 334.415 4.539 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(OC)ccc1Cl)CC2=O 587461656 LKKZQEVEXQVBBY-GOSISDBHSA-N 346.810 4.713 0 1 EJAF Cc1cc(Cl)cc2c(C(=O)C(F)(F)F)c(-c3cccnc3)[nH]c12 587624086 DYVPZXAATHLRNI-UHFFFAOYSA-N 338.716 4.937 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C2CCCCC2)N1 587817448 CCBYAHWMZRLJME-DIFFPNOSSA-N 340.280 4.918 0 1 EJAF Cc1cc(-n2nc3cc2Oc2ccc(F)cc2-3)ccc1Br 587871768 BKMNFXZZSRMXPJ-UHFFFAOYSA-N 345.171 4.855 0 1 EJAF O=C(NC1CCCCCCC1)c1cc2ccc(Br)cc2[nH]1 1857601054 HIRCOFSBDZGJCH-UHFFFAOYSA-N 349.272 4.773 0 1 EJAF Cc1cc2c(cc1OC(=O)c1ccccc1)[C@@]1(C)CC[C@H](O1)[C@H](C)C2 1857615474 MNQDZBFXSREZSZ-YFYZNPQRSA-N 336.431 4.801 0 1 EJAF COC(=O)C=C(C)CC[C@@]1(C)[C@@H]2CCC=C(CO)[C@]2(C)CC[C@H]1C 2356432655 IAPLVECSZQBYTP-PLWAMTLXSA-N 334.500 4.657 0 1 EJAF C[C@H]([C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 2356549175 UJGXCOFZMJCRLN-PQLRVIPUSA-N 345.571 4.876 0 1 EJAF CO[C@@H]1CC(=O)O[C@H](CCC=CC=C[C@H](C)C=CC(C)=CCl)C1 2356578883 KFNVLQJKDKXBGS-JQHSSLGASA-N 338.875 4.935 0 1 EJAF COc1c(CC=C(C)C)c(CC=C(C)C)c2ccc(=O)oc2c1O 13379914 QIWDMSGXFPDXDD-UHFFFAOYSA-N 328.408 4.525 0 1 EJAF biogenic,in-vitro O=C(CCCN1CC[C@@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1 13558993 CNHYRFDCZHWNQQ-QGZVFWFLSA-N 345.845 4.932 0 1 EJAF O=C1NCc2c3c(c4sc5ccccc5c4c21)Cc1ccccc1-3 14954833 GSHILQCUENBVBZ-UHFFFAOYSA-N 327.408 4.869 0 1 EJAF Cc1noc(C)c1[C@H](O[C@@H]1CCCN(C)C1)c1ccc(C(C)C)cc1 28250105 VCYLWBPWOZUHDF-TZIWHRDSSA-N 342.483 4.615 0 1 EJAF C[C@H]1CCCCN(CCCOCCCOc2ccc(Cl)cc2)C1 40410437 IODKXXUNYFKKHX-KRWDZBQOSA-N 339.907 4.638 0 1 EJAF NC(=S)Nc1cccc(OCCCCCCCc2ccccc2)c1 40956547 RWDRJBVWLMICOK-UHFFFAOYSA-N 342.508 4.914 0 1 EJAF O=C(Nc1ccccc1Cl)c1cnn2ccc(-c3ccccc3)cc12 48999713 UHIOXDRSXMCQPL-UHFFFAOYSA-N 347.805 4.907 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC=C2c1c[nH]cn1 58487077 YFXHASVNZFBIDX-FMHACRAZSA-N 338.495 4.727 0 1 EJAF CN1[C@@H]2CC[C@@H]1[C@@H](Cc1ccc(F)cc1)C=C2Cc1ccc(F)cc1 101051046 ADKBZXRUBYJYPV-MTNREXPMSA-N 339.429 4.769 0 1 EJAF Cc1cc(C)n(-c2cn3c(-c4ccc(Cl)cc4)csc3n2)n1 103259596 LVBVISHYIWIHSL-UHFFFAOYSA-N 328.828 4.519 0 1 EJAF Cc1cccc([C@H](O[C@@H]2C[C@@H]3CC[C@H](C2)N3C)c2ccc(F)cc2)c1 103270921 SGOBSDZEJZRANP-CLAROIROSA-N 339.454 4.865 0 1 EJAF CCCCN(CCCC)C(=O)c1ccc2cc3c(cc2c1)OCO3 169349648 YTVCDNGQIAGAAG-UHFFFAOYSA-N 327.424 4.611 0 1 EJAF CN[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 255286650 ZBGNYXYMSKSPSB-LAJMUJOBSA-N 333.560 4.614 0 1 EJAF COc1nccc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c12 587049453 LSSVWJCLFSDCRX-DTWKUNHWSA-N 334.206 4.544 0 1 EJAF Nc1cc(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)ccc1F 587139698 QSKYNGYLWJDHRI-UHFFFAOYSA-N 345.683 4.503 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cccn1C(C)(C)C)CC2=O 587469789 FRDMPXARRNABMX-GOSISDBHSA-N 327.424 4.608 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CCCc3oc(C)c(C)c31)CC2=O 587480659 KKOZOEKCSHYKSI-NRFANRHFSA-N 340.419 4.752 0 1 EJAF CCO[C@@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C12CCCC2 587527141 YUXXHYSCXLGUGZ-DENIHFKCSA-N 340.463 4.639 0 1 EJAF O=C(c1c(-c2ccc(F)cc2)[nH]c2cc(F)ccc12)C(F)(F)F 587634331 ZIDZWHQQXUNCMY-UHFFFAOYSA-N 325.236 4.858 0 1 EJAF Cc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C 587817798 DQJYAROZZPBHFB-XIKOKIGWSA-N 348.259 4.829 0 1 EJAF Clc1ccccc1COc1ccn2c(CC3CC3)nnc2c1Cl 1772606989 SYKYOLFOQONDPT-UHFFFAOYSA-N 348.233 4.568 0 1 EJAF c1ccc(Cc2cc3c(s2)CCN2Cc4ccccc4C[C@H]32)cc1 1857749586 SQJVKGLOFIISGA-OAQYLSRUSA-N 331.484 4.994 0 1 EJAF CC[C@@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1cccc2ccccc12 2356298499 HGWZSCZNOJQJHI-BPQIPLTHSA-N 338.451 4.509 0 1 EJAF CN1C(=O)[C@](C)([C@H](Nc2ccccc2)c2ccccc2)c2ccccc21 206048966 GDZSPOZVOUDLLL-GGAORHGYSA-N 342.442 4.774 0 3 EJAF O=C1C[C@@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1Cc1ccccc1 5002466 ZHMWAECVOGMYGO-AOHZBQACSA-N 341.454 4.890 0 1 EJAF Clc1ccc2c(c1)[C@H]1CCN[C@@H](Cc3cccc4ccccc34)[C@@H]1N2 26668042 SWAXUOIPNPGYRL-BVYCBKJFSA-N 348.877 4.976 0 1 EJAF C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCc1ccccc1 29548717 NJUNEVWBOUTAKR-NLSFWIRASA-N 335.491 4.549 0 1 EJAF Cc1cccc2[nH]c(-c3cccc(NC(=O)c4cccs4)c3)nc12 64448457 RFSFJGGGJFNIOX-UHFFFAOYSA-N 333.416 4.852 0 1 EJAF Cc1c(NC(=O)c2cccs2)cccc1-c1nc2ccccc2[nH]1 64448458 HOYBSJJFNXRSEZ-UHFFFAOYSA-N 333.416 4.852 0 1 EJAF COc1ccc2c(c1)sc1c(Nc3ccc(F)cc3)ncnc12 95593374 PTGZINVNOBSRHN-UHFFFAOYSA-N 325.368 4.736 0 1 EJAF O[C@@H](c1cc(-c2ccccc2)nc(-c2ccccc2)c1)[C@@H]1CCCCN1 169330425 GRABOXNVJQVTDN-REWPJTCUSA-N 344.458 4.591 0 1 EJAF O=C(COc1ccc(OC(F)(F)F)cc1)c1coc2ccccc12 325724860 YRTPOKQSPACAMB-UHFFFAOYSA-N 336.265 4.593 0 1 EJAF COc1ccc(-c2nc3ccccn3c2-c2nc3ccccc3[nH]2)cc1 473151589 QUYPCRISKKIYJR-UHFFFAOYSA-N 340.386 4.553 0 1 EJAF COc1cc2nc(Cc3ccc(C)c(C(F)(F)F)c3)[nH]c2cc1C 587095512 IFXGKCOFAFLRNN-UHFFFAOYSA-N 334.341 4.798 0 1 EJAF O=C(Nc1ccccc1)c1ccc(-c2nc3ncc(Cl)cc3[nH]2)cc1 587243152 BVQUBFKBTKPNEO-UHFFFAOYSA-N 348.793 4.531 0 1 EJAF Cc1cc(CC[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(C)n1 587518694 NMEXBHZMGTXKAY-SFHVURJKSA-N 335.447 4.544 0 1 EJAF O=C1C[C@H](c2ccc3cccc(O)c3n2)Oc2c1ccc1c2CCCC1 587522193 DCWNYUPAIGYGKP-HXUWFJFHSA-N 345.398 4.526 0 1 EJAF CC(=O)c1cccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587526463 VKNWVMBJPVCUFS-JOCHJYFZSA-N 334.415 4.649 0 1 EJAF Cc1cc(C)cc(OCc2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c1 587564344 JERPESLWDACQOF-UHFFFAOYSA-N 338.304 4.917 0 1 EJAF Cc1cc(-n2ncc3ccc(Cl)cc3c2=O)c2c(C)ccc(C)c2n1 587652765 IYFHSUYYFQCUJH-UHFFFAOYSA-N 349.821 4.513 0 1 EJAF COc1cc2nc([C@@H]3C[C@@]3(C)c3ccccc3OC)[nH]c2cc1Cl 587928644 AJHOHAIRKCFSJT-BUXKBTBVSA-N 342.826 4.679 0 1 EJAF FC(F)(F)c1ccccc1-c1cc(NCc2cccs2)ncn1 4266771 IBTUSOIVRBNGGB-UHFFFAOYSA-N 335.354 4.836 0 1 EJAF C[C@H](CCC(=O)O)Cc1cccc(OCc2ccc3ccccc3n2)c1 26673885 FGXYVESYEYBLLQ-MRXNPFEDSA-N 349.430 4.857 0 1 EJAF CNc1ccc(N2CCC(C)CC2)c(C(=O)c2ccc(Cl)cc2)c1 29333524 WLZXTERMVAZOIJ-UHFFFAOYSA-N 342.870 4.849 0 1 EJAF COc1cccc2c(NCCc3ccc(C(C)(C)C)cc3)ncnc12 43073156 ARXFBSXKYXGGPU-UHFFFAOYSA-N 335.451 4.591 0 1 EJAF Cc1ccc(SCc2nc3cc(C(F)(F)F)cnc3[nH]2)c(C)c1 586963546 MMOOTNLPVUJECZ-UHFFFAOYSA-N 337.370 4.886 0 1 EJAF CCOC(=O)c1nc2cccc3c2c(c1C(C)C)-c1ccccc1C3=O 587105948 HOAPQILYHHGSGI-UHFFFAOYSA-N 345.398 4.746 0 1 EJAF Cc1ccc2c(ccc3nc([C@H]4C[C@@H]4c4cccc(F)c4F)[nH]c32)n1 587152405 MPZMFIONLJNYCA-KGLIPLIRSA-N 335.357 4.969 0 1 EJAF CC1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587354692 QYXJDZYCPRISRK-WLWLVNLQSA-N 340.394 4.839 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccc(Cl)c1F)(C(C)C)O2 587386731 WPRKLOLJANOTIY-LJQANCHMSA-N 347.817 4.886 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(CCC[C@@H](Cc4ccccc4)C1)[C@@H](C2)C3=O 587446878 HJRLQPUJCHRMQP-BTCOZLQPSA-N 348.442 4.614 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(CC(C)(C)CCc4ccccc41)[C@@H](C2)C3=O 587447421 RVIYOJAVGLMFCT-FDDCHVKYSA-N 348.442 4.701 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccccc1Cl)CC2=O 587462894 SFRXZPAJBKAQTM-LJQANCHMSA-N 330.811 4.879 0 1 EJAF CCc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604170 UWMUOKIHAHLOER-UGKGYDQZSA-N 346.382 4.658 0 1 EJAF C[C@@H]1CCC[C@H]([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)C1 587819505 IKTBUUVCODUQJD-NRVFGDBUSA-N 340.280 4.990 0 1 EJAF COc1cc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c2cc1Cl 587949985 HPSAUWFSPUUUFL-UHFFFAOYSA-N 346.858 4.710 0 1 EJAF COc1cccc2nc([C@@H](Cc3ccccc3)c3ccccc3)[nH]c12 587955447 JWBGBBGDVTWWIH-SFHVURJKSA-N 328.415 4.946 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(CCC(=O)c2ccco2)N1 962944948 GHPHRFWPYJPYPI-SPLOXXLWSA-N 336.435 4.564 0 1 EJAF CCO[C@@H](c1ccc(O)cc1)[C@@H](CC=Cc1ccc(O)cc1)COC 2356593589 OYQQRPCWFXPSTN-RXVVDRJESA-N 342.435 4.542 0 1 EJAF COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(O)c(C(C)C)cc3CC[C@@H]21 1681665 LLPVUJKHELUZHR-CEWLAPEOSA-N 330.468 4.699 0 1 EJAF biogenic O=C(O)/C=C\c1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1 6496289 CYDVHQOLLBVTBB-SEYXRHQNSA-N 340.382 4.790 0 1 EJAF O=C(Nc1ccccc1)N1N=C(c2ccccc2)[C@H]1c1ccccc1 6581890 CBDOAMHUOZJFGI-HXUWFJFHSA-N 327.387 4.680 0 1 EJAF C[C@@H]1CCC2=C(CCC[C@@]2(C)C(=O)O)[C@@]1(C)CC(=O)c1ccoc1 15164400 UYLPOJLFURHUGB-GBLZOACLSA-N 330.424 4.860 0 1 EJAF biogenic,in-vitro c1ccc(CN2CCC(CCNc3noc4ccccc34)CC2)cc1 26657933 DZSDRGBLRNZFES-UHFFFAOYSA-N 335.451 4.542 0 1 EJAF CC1(C)C=C(/C=C/C2=CC(C)(C)N(O)C(C)(C)C2)CC(C)(C)N1O 73197718 BIVUBLUWEHPGHI-MDZDMXLPSA-N 334.504 4.700 0 1 EJAF Cc1ccc(-c2noc(CCCCCCC(=O)C(F)(F)F)n2)cc1 141515981 MFAQYRQLOFFENO-UHFFFAOYSA-N 340.345 4.669 0 1 EJAF CN[C@@H](Cc1ccc2c(c1)OCO2)c1ccc(-c2ccccc2)cc1 169326704 LGMQNAJATJZJFN-FQEVSTJZSA-N 331.415 4.586 0 1 EJAF COc1cccc2nc(-c3nc(-c4ccc(C)cc4)sc3C)[nH]c12 587012922 NSZQFYWYFSJUOM-UHFFFAOYSA-N 335.432 4.979 0 1 EJAF CC[C@H](C)n1cc(Cl)c(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)n1 587080900 VCRWJYZOWYAQRC-YFKPBYRVSA-N 346.715 4.607 0 1 EJAF Cc1c(Cl)ccc2nc(-c3ccc(N)cc3C(F)(F)F)[nH]c12 587095697 RBPKEVPFTVBNBN-UHFFFAOYSA-N 325.721 4.793 0 1 EJAF Fc1cnc2[nH]c(-c3ccccc3-c3ccc(F)c(F)c3)nc2c1 587145902 UQBSUXMTBJIUNX-UHFFFAOYSA-N 325.293 4.709 0 1 EJAF Fc1cc2[nH]c(-c3ccc(Cl)nc3F)nc2cc1C(F)(F)F 587177773 ZBOPKSYETNTGKS-UHFFFAOYSA-N 333.647 4.575 0 1 EJAF COc1ccc([C@H]2CCCc3c2nc2cccc4c2c3CC4)cc1F 587210683 VOXPYBDKPWBKOF-OAHLLOKOSA-N 333.406 4.949 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(c1ccccc1C(C)(C)C)[C@@H](C2)C3=O 587446152 USKGLTOEIXLROG-JTSKRJEESA-N 336.431 4.656 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)Cc2cccc(Cl)c2C1 587463089 WAKCVVQMSXLDGP-HXUWFJFHSA-N 342.822 4.501 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(OCC)cc1)CC2=O 587480868 PPJZCVPQNZOSEZ-OAQYLSRUSA-N 340.419 4.624 0 1 EJAF C[C@]1(COCc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587523674 MBQLCVQKCLJOCU-JOCHJYFZSA-N 336.431 4.506 0 1 EJAF COc1ccc(NC(=O)c2c(C)[nH]c3ccc(F)c(Cl)c23)cc1 587631784 UKRCBERAFWBFIA-UHFFFAOYSA-N 332.762 4.530 0 1 EJAF CC(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2c(C(=O)O)cccc12 587637101 CEEFDAKWPWQISL-UHFFFAOYSA-N 347.292 4.755 0 1 EJAF CCOc1ccccc1OCc1nc2cc(Cl)cc(Cl)c2[nH]1 587780430 UCCPCJWIAXLODR-UHFFFAOYSA-N 337.206 4.847 0 1 EJAF CC(C)CC[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587813029 MOXPALYGQTVPEN-BZNIZROVSA-N 328.269 4.774 0 1 EJAF CC(C)=C/C=C/[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587816219 VKYISQSIIWOKKO-BZSXCTJTSA-N 338.264 4.860 0 1 EJAF COc1ccc(/C=C\Cc2nc3ccc4c(c3[nH]2)CCCC4)c(OC)c1 587929326 NDUMRHIHIYNLQI-ALCCZGGFSA-N 348.446 4.715 0 1 EJAF CC[C@@H](C)[C@H](O)c1[nH]c2cc(C)c(C(=O)O)cc2c1-c1ccccc1 1772585392 BJLIZIVKQGTORX-ODXCJYRJSA-N 337.419 4.921 0 1 EJAF O=c1[nH]c(=S)[nH]c2c1[C@H](C1CCCCC1)O[C@H](C1CCCCC1)C2 95569550 HODJWLQOPNOQNN-RDJZCZTQSA-N 348.512 4.575 0 3 EJAF c1ccc(C/N=c2\nc(-c3ccccc3)n(-c3ccccc3)s2)cc1 13609553 JQPAQHRUZOUMMG-QURGRASLSA-N 343.455 4.702 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](C)[C@H](O)[C@H]21 26007498 SUVXTOCRTNYFMQ-NZEZWHPISA-N 332.484 4.787 0 1 EJAF O=C(O)C[C@H]1c2ccccc2N=C(c2ccccc2)N1c1ccccc1 26993467 VIEIPHMQQOYSLS-FQEVSTJZSA-N 342.398 4.801 0 1 EJAF COP(=O)(Cc1ccc(-c2nc3ccccc3s2)cc1)OC 27886148 PZVFCOBSECKUAX-UHFFFAOYSA-N 333.349 4.949 0 1 EJAF CC(C)/C=C1\C[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]2(C)[C@H]1O 28568498 NOFDRMUQQIVAPE-UNKZWUCPSA-N 326.480 4.802 0 1 EJAF in-vivo CCCC(=O)Nc1nc(-c2cccs2)cc(-c2cccs2)n1 66102637 VXWWIISWNYQGQF-UHFFFAOYSA-N 329.450 4.672 0 1 EJAF Cc1cc2cc(N[C@@H](c3ccncc3)[C@H]3CCCCC3=O)ccc2[nH]1 66262127 FPPQMKHCLUMQNK-RXVVDRJESA-N 333.435 4.784 0 1 EJAF COc1ccc(-c2cc(O)cc(-c3ccccc3)c2OC(C)=O)cc1 71316743 ZCNMHEIEGPKXSL-UHFFFAOYSA-N 334.371 4.660 0 1 EJAF O=Cc1c(-c2cc(Cl)sc2Cl)nc2sc(Cl)cn12 73141595 GFJDCPCDUDPMBT-UHFFFAOYSA-N 337.640 4.897 0 1 EJAF Cc1ccc([C@H]2Nc3ccc(F)cc3C(=O)N2c2ccccc2)s1 95582304 MPPBWSOGXSZPHG-SFHVURJKSA-N 338.407 4.967 0 1 EJAF N=C(Cc1ccc2[nH]cc([C@H]3CN4CCC3CC4)c2c1)c1cccs1 96177598 OPLXDXGDWQVBPV-SFHVURJKSA-N 349.503 4.649 0 1 EJAF CC(C)(C)C(=O)CSc1cc(C(C)(C)C)nc(-c2ccccn2)n1 103374391 JBTWSBWTMDZSEE-UHFFFAOYSA-N 343.496 4.543 0 1 EJAF CCCn1ccc2c(NCc3ccccc3Cl)cccc2c1=O 139047436 MCJFNXTZCHTFPE-UHFFFAOYSA-N 326.827 4.677 0 1 EJAF CCn1c(=S)[nH]c2c(cc(-c3ccccc3)n2-c2ccccc2)c1=N 169313056 GOTNDOQIUXBOCJ-UHFFFAOYSA-N 346.459 4.656 0 1 EJAF CCN(CC)c1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1 169321069 VRSVHDSUJMRFAJ-UHFFFAOYSA-N 337.341 4.771 0 1 EJAF Cc1ccc(-c2nc(-c3nc4ccc(C(C)(C)C)nc4[nH]3)cs2)o1 587015742 AOQSGMYXAGCELI-UHFFFAOYSA-N 338.436 4.947 0 1 EJAF OCc1ccc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2c1 587050132 OQLHWXVEKPHFHZ-MNOVXSKESA-N 333.218 4.633 0 1 EJAF CC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)cc(C)c3[nH]2)c1 587051522 YCZIHIYJXSKRJF-UHFFFAOYSA-N 334.206 4.804 0 1 EJAF Oc1ccc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c2c1 587094842 JHNQQRWHISOOGP-UHFFFAOYSA-N 346.230 4.973 0 1 EJAF C[C@H](c1nc2cc(Cl)ncc2[nH]1)c1ccccc1C(F)(F)F 587097747 NAOQLIRSNGFXFQ-QMMMGPOBSA-N 325.721 4.782 0 1 EJAF Cc1coc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)n1 587099027 YMGMDTWSAFLBPM-UHFFFAOYSA-N 326.355 4.718 0 1 EJAF CCOC1=Cc2nc3cccc4c3c(c2CC1)-c1ccccc1C4=O 587108246 YEGHJOSCLQIJGY-UHFFFAOYSA-N 327.383 4.770 0 1 EJAF CCOC(=O)[C@H](Cc1cccc(C)c1)c1cc2c3c(cccc3n1)CC2 587213060 XSNMKLGIKAFWKT-LJQANCHMSA-N 345.442 4.531 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@H](C(F)(F)F)C1)CC2=O 587464555 SOQZRUOFUNSZDQ-APPDUMDISA-N 342.357 4.801 0 1 EJAF CC[C@@H]1CCC[C@@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587600388 ABOCKCSSSPJLJL-IQVOZAENSA-N 338.403 4.693 0 1 EJAF CC1CCC([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587603936 QDKLNMUFXOPXOL-OZYHLEJASA-N 338.403 4.549 0 1 EJAF CC[C@H](C)c1ccc2[nH]c(C)c(N3C(=O)c4ccccc4C3=O)c2c1 587642122 JKMLQBQXLUQSMO-LBPRGKRZSA-N 332.403 4.790 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(-c3ccccc3OC(F)(F)F)n1)O2 587873960 MYXQEZABPMKILD-UHFFFAOYSA-N 336.244 4.683 0 1 EJAF CC/C(=C/c1nc2ccc(OCCN(C)C)cc2[nH]1)c1ccc(C)cc1 587968981 XJYFUMSOWYNQGJ-VKAVYKQESA-N 349.478 4.762 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@]2(Cc3ccc(Cl)cc3C2)N1 962953963 WZYURDNBTDPERK-HRAATJIYSA-N 336.866 4.740 0 1 EJAF Fc1ccc([C@@]2(C3CC3)c3ccc(F)cc3C[C@H]3CCCN32)c(F)c1 963096229 DAEYVGSIIWQYTQ-DYESRHJHSA-N 343.392 4.778 0 1 EJAF Cc1ccc(O[C@H](C)[C@@]2(C)c3ccc(F)cc3C[C@@H]3CCCN32)cc1 963103257 KVVHXXBHILJBAB-WVBUVRCRSA-N 339.454 4.837 0 1 EJAF O[C@H](c1ccc(Cl)c(Cl)c1)c1nc(-c2ccccc2F)c[nH]1 61908437 FIHUZVXFPPAOGH-OAHLLOKOSA-N 337.181 4.604 0 3 EJAF FC(F)(F)c1ccccc1-c1nc(-n2ccnc2)c2ccccc2n1 4239395 HQYGHHJZHXCVQC-UHFFFAOYSA-N 340.308 4.501 0 1 EJAF O=C1O[C@](CCCN2CCCCC2)(c2ccccc2)CC12CCCC2 5954570 NSFNYNUCADHZSX-QFIPXVFZSA-N 341.495 4.655 0 1 EJAF CSCC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 14947020 UFSRRJNBBLVBOT-WQBVUOOHSA-N 346.536 4.821 0 1 EJAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](CCCF)[C@@H]2O 26251330 PCIVLNOLAXUCQR-XCRSBDITSA-N 332.459 4.585 0 1 EJAF O=C(O)CCC/C=C\C[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1CSc1ccccc1 28110247 YCXQNGMXTLSCRF-XSEUMKQUSA-N 346.492 4.774 0 1 EJAF CC(=O)OC1=CCC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@H]12 84672154 LEPWIXKWVXWFSY-MXXNAXEESA-N 330.468 4.655 0 1 EJAF CN1C(=O)CC[C@@]2(C)C1=CC[C@H]1[C@@H]3CC[C@@]4(CCCO4)[C@@]3(C)CC[C@@H]12 95555168 LFWUVLBNCAODAO-HTQMUYGQSA-N 343.511 4.524 0 1 EJAF Cc1cc(C)c2[nH]c(-c3ccnc(Br)c3Cl)nc2c1 587005592 MDFIODRUFQEZPC-UHFFFAOYSA-N 336.620 4.658 0 1 EJAF COc1cc(-c2nc3ccccc3[nH]2)cc(Cl)c1OCC(C)C 587045687 CCTFKXVUBCAIJL-UHFFFAOYSA-N 330.815 4.927 0 1 EJAF FC(F)(F)c1cccc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c1 587113231 PJJIUDSJTSCZIM-UHFFFAOYSA-N 331.219 4.663 0 1 EJAF Brc1ccc2c(c1)Cc1c(nc3cccc4c3c1CC4)C2 587207608 HEEUZTXAYGBVSG-UHFFFAOYSA-N 336.232 4.591 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc3ccn(C)c3c1)CC2=O 587474489 FSHZTNYAPAENJL-HXUWFJFHSA-N 335.403 4.543 0 1 EJAF CCc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587817597 CULHYUZUUGIYPO-ZMZPIMSZSA-N 348.259 4.774 0 1 EJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1Cc1cccnc1 587859626 GGWJJNGWVYHBTK-UHFFFAOYSA-N 348.233 4.699 0 1 EJAF CC1(C)CCC(Cc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)CC1 587961487 GEQZTGZGRLTZSL-UHFFFAOYSA-N 346.784 4.736 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4.626 0 1 EJAF O=C(Nc1nsc2ncc(-c3cccs3)cc12)C1CCCCC1 299822417 QTONPULMKAETEL-UHFFFAOYSA-N 343.477 4.939 0 1 EJAF Clc1cc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2nc1Cl 586884906 JUBQKOSWEMQEKM-PIGZYNQJSA-N 330.218 4.636 0 1 EJAF CCc1ccc2nc([C@@H](C(C)C)N(C)C(=O)OC(C)(C)C)[nH]c2c1 587198060 SDZPNTVRJKVXIW-MRXNPFEDSA-N 331.460 4.689 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(c1ccc4ccccc4c1)[C@@H](C2)C3=O 587445657 LRFKFOSYHHNCGO-AVRDEDQJSA-N 330.383 4.511 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc3ccccc3o1)CC2=O 587486021 WMCGTUFZSBZBKQ-NRFANRHFSA-N 336.387 4.972 0 1 EJAF CCc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587603916 SIPIBHWJMWZROH-DENIHFKCSA-N 346.382 4.658 0 1 EJAF CC1(C)CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587604540 UXPBXGQPLGEAPL-KRWDZBQOSA-N 338.403 4.693 0 1 EJAF COc1ccc(-c2nc(-c3cc(F)ccc3F)cs2)c(OC)c1 587922400 OHJRWAOIUFYYGB-UHFFFAOYSA-N 333.359 4.773 0 1 EJAF Cc1cc2c(cc1F)[C@@H](c1cc(OC(F)(F)F)ccc1C)NCC2 962296445 GSIIUNSADZOTCE-QGZVFWFLSA-N 339.332 4.576 0 1 EJAF 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O=C(O)C[C@@H](Cc1nc2cc(Cl)ccc2[nH]1)c1ccc(Cl)cc1 72118567 MOXSMEYUODNXTB-LLVKDONJSA-N 349.217 4.671 0 1 EJAF Nc1nc2c(c(-c3ccc(F)cc3)n1)CCC/C2=C\c1ccc(F)cc1 72177866 QUKQVTWOGMRTHT-NTCAYCPXSA-N 349.384 4.881 0 1 EJAF COc1ccc(Sc2c(C)n(CC(=O)O)c3ccc(C)cc23)cc1 73160713 RDWNQKGVOHYXCK-UHFFFAOYSA-N 341.432 4.503 0 1 EJAF Clc1cccc(Sc2ccccc2N2CCNCC2)c1Cl 95560527 ZSDSOMKIKNSFJG-UHFFFAOYSA-N 339.291 4.554 0 1 EJAF FC(F)(F)c1cccc(Nc2ccnc(Nc3ccccc3)n2)c1 96692098 JSIPMFNPSRHGKA-UHFFFAOYSA-N 330.313 4.983 0 1 EJAF CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C\CO)CC[C@@H]12 101906338 ULWPFRRVBLSYOS-DUSRYEKSSA-N 326.480 4.729 0 1 EJAF Cc1ccc([C@@H]2N[C@@H](c3ccc(C)cc3)C(C)(C)c3nnsc32)cc1 103278515 XDJIYQAXBWUUGY-HKUYNNGSSA-N 349.503 4.866 0 1 EJAF CC(=O)c1ccc(-c2cccc(-c3nc4c(Cl)ncnc4[nH]3)c2)cc1 586880578 OISDZSXEWGMQSH-UHFFFAOYSA-N 348.793 4.543 0 1 EJAF Cc1ccc([C@H](C)[C@@H](O)c2nc3cc(Cl)c(F)c(F)c3[nH]2)cc1 586886622 FRLLZFPQPOGHLN-XXFAHNHDSA-N 336.769 4.640 0 1 EJAF Cc1nc(C)c(Cc2nc3ccc(OCc4ccccc4)cc3[nH]2)s1 587011660 IYFZVOOALKPKAS-UHFFFAOYSA-N 349.459 4.806 0 1 EJAF N=c1[nH]c(-c2cccc(-c3nc4cc5ccccc5cc4[nH]3)c2)cs1 587020494 ALJGTJHRMRQAGV-UHFFFAOYSA-N 342.427 4.919 0 1 EJAF CC[C@H](Oc1ccccc1Cl)c1nc2cc(F)cc(C(=O)O)c2[nH]1 587062329 RKSLZKVMIGEXFE-ZDUSSCGKSA-N 348.761 4.584 0 1 EJAF CNc1cc(Cl)ccc1-c1nc2c(Cl)cnc(Cl)c2[nH]1 587067440 ZYZXNUHSNYDUCP-UHFFFAOYSA-N 327.602 4.627 0 1 EJAF Cc1cc2nc(-c3ncoc3CCC(F)(F)F)[nH]c2cc1Cl 587091790 JARFCNVENGYMDM-UHFFFAOYSA-N 329.709 4.675 0 1 EJAF C/C(=C/c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)NC1CC1 587104918 XCHOGSJCZALKPX-QBFSEMIESA-N 326.399 4.559 0 1 EJAF Nc1ccc2c(c1)Cc1c-2nc2cccc3c2c1-c1ccccc1C3=O 587105252 VEOMKEUQMMHJFE-UHFFFAOYSA-N 334.378 4.600 0 1 EJAF Clc1ncc(Br)cc1-c1cc2c3c(cccc3n1)CC2 587207696 IXRZFAZMTYKKOV-UHFFFAOYSA-N 345.627 4.811 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(-c3ccccc3)o1)O2 587402758 BYKDEBYIASVWMS-NRFANRHFSA-N 333.387 4.718 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(SC(C)C)cc1)O2 587410638 UFNPNXDXSRYHHG-HXUWFJFHSA-N 341.476 4.958 0 1 EJAF CC[C@]1([C@H]2CC2(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601785 HRQXJOIVQZNMEZ-XGHQBKJUSA-N 338.403 4.549 0 1 EJAF CC[C@@H]1CCCC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587818195 CQVOQGVKHSZSAN-CJBNDPTMSA-N 340.280 4.918 0 1 EJAF Fc1ccc2c(c1)CC[C@]21NCCc2cc(-c3ccccc3)ccc21 962671221 WWANMQLTROYDKO-HSZRJFAPSA-N 329.418 4.828 0 1 EJAF CCc1nc(C)c(-c2csc(=Nc3ccccc3CC)[nH]2)s1 1857564587 RVVBOCHPYMFNAM-UHFFFAOYSA-N 329.494 4.865 0 1 EJAF COC(=O)[C@@H](C)NC(=O)CCCCCCCCCCCC(C)C 2356794152 KYKDJXGIQGAIJF-QGZVFWFLSA-N 327.509 4.611 0 1 EJAF Brc1cccc(-c2cnnc(NCc3ccccc3)c2)c1 13673539 HDLNHNIGZWGTPR-UHFFFAOYSA-N 340.224 4.518 0 1 EJAF O[C@](c1ccccc1)(c1cccnc1)c1ccc(Cl)cc1Cl 27435435 UOHIWLCCIVHCSG-GOSISDBHSA-N 330.214 4.673 0 1 EJAF CCC(=O)N(c1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N(C)C 28235066 OHAAXOABTJKDOB-CVEARBPZSA-N 343.298 4.609 0 1 EJAF CCC[C@]1(CC(=O)O)OCCc2c1oc1c(Cl)ccc(Cl)c21 28563826 CXFDUKPPFNLZQM-MRXNPFEDSA-N 343.206 4.782 0 1 EJAF CCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccc(C)cc1 40897739 OIWASXVAEWLAKV-SFHVURJKSA-N 326.827 4.736 0 1 EJAF FC(F)(F)c1ccc(-c2cnc(Nc3cccc4[nH]ncc34)o2)cc1 53314805 QRLHBTZPJJLLQB-UHFFFAOYSA-N 344.296 4.980 0 1 EJAF Cc1ccc(-c2cc([C@@H](C)C(=O)O)ccc2C[C@@H]2CCCC2=O)cc1 72105551 KCOVMSMXCYELEV-BEFAXECRSA-N 336.431 4.762 0 1 EJAF COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2CC(C)=O 72107786 XFPPDSFCAAAOGA-QGAUHXJISA-N 342.479 4.852 0 1 EJAF C=C=CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C 84616282 SCWQHRXSENXPJQ-UHFFFAOYSA-N 332.447 4.530 0 1 EJAF COC(C)(C)/C=C/C=C1/COc2c(c(=O)oc3cccc(C)c23)[C@@H]1C 238775723 UPLJVFKKUYCJEW-SCVCSTFYSA-N 340.419 4.505 0 1 EJAF Oc1ccc(Br)cc1-n1ccc2c3ccccc3nc-2c1 377811542 UFWGYBCLWCZEIL-UHFFFAOYSA-N 339.192 4.598 0 1 EJAF FC(F)(F)[C@H]1C[C@@H]1c1nc2ccc(OCc3ccccc3)cc2[nH]1 587094018 ZIINNBAAHCFTFR-KBPBESRZSA-N 332.325 4.808 0 1 EJAF CC[C@H](Oc1ccccc1F)c1nc2c(Cl)c(Cl)cnc2[nH]1 587154533 DDRQQZJZBMQYGY-JTQLQIEISA-N 340.185 4.934 0 1 EJAF Cc1c(-c2nc3cc(Cl)cnc3[nH]2)cc(-c2ccc(F)cc2)n1C 587166419 ZEMLZIOQLPMBPE-UHFFFAOYSA-N 340.789 4.731 0 1 EJAF Nc1ccc(/C=C\c2nc3cccc(OCc4ccccc4)c3[nH]2)cc1 587251476 FTYWNTOEPKLFME-KAMYIIQDSA-N 341.414 4.895 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@@H]1CCc1ccccc1)O2 587404297 DKCOGQZCMUALGF-VGOFRKELSA-N 335.447 4.714 0 1 EJAF CC(C)CO[C@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1(C)C 587523338 LHDCLQKUHBTMQX-UGKGYDQZSA-N 342.479 4.741 0 1 EJAF C[C@](O)(C[C@H]1c2ccc(F)cc2C[C@@H]2CCCN21)C1CCCCC1 963107142 NWUDEPRAQRQQGW-JBACZVJFSA-N 331.475 4.609 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1c[nH]nc1-c1ccc(F)cc1 963256147 ANFBRWYRDDSANF-NYHFZMIOSA-N 349.453 4.962 0 1 EJAF COC(=O)C=C(C)CCC1=C(C)CC[C@@H]2[C@@](C)(CO)CCC[C@@]12C 2356557718 YYLJSKQAPWXRJT-NRSPTQNISA-N 334.500 4.801 0 1 EJAF CC[C@H](C)c1cc(C=O)cc2cc(-c3cccc(OC)c3)c(=O)oc12 71318593 MVXOQWVAPCCDCF-ZDUSSCGKSA-N 336.387 4.795 0 1 EJAF CC[C@H](C)[C@H](N)c1nc2ccccc2n1Cc1ccc(Cl)cc1 72117153 QNHVQJNDXQZNAG-UGSOOPFHSA-N 327.859 4.784 0 1 EJAF COc1ccc(C(CCCN)(c2ccccc2)c2ccccc2)c(F)c1 95585502 IENOEHDNUGYFDJ-UHFFFAOYSA-N 349.449 4.908 0 1 EJAF OC1=C2C(=Nc3ccc4ncccc4c3[C@H]2c2ccccn2)CCC1 104106603 UJTDIEFIBJHXMW-OAQYLSRUSA-N 327.387 4.844 0 1 EJAF Cc1ccccc1Cc1c(C)nc2c(-c3ccccc3)c(C)nn2c1O 239339065 LQJFALBXQZJCID-UHFFFAOYSA-N 343.430 4.618 0 1 EJAF CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]([C@@H]5CO5)[C@@]4(C)CC[C@@H]32)C1 299845659 HDJJLEIDMKOAQL-JOFXYRRGSA-N 330.512 4.979 0 1 EJAF Cc1cc(Cl)ccc1Oc1coc(/C=C/c2cccnc2)cc1=O 473114963 PRDAEIJCJALJAV-GQCTYLIASA-N 339.778 4.959 0 1 EJAF CCC[C@@]1(CCc2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446159 UUZCEGKSIDROPR-GCJKJVERSA-N 336.431 4.614 0 1 EJAF CCCc1c(O)ccc2c1O[C@H]([C@H](C)CCc1ccccc1)CC2=O 587489611 PJYLNKYGQGTUBA-VFNWGFHPSA-N 338.447 4.947 0 1 EJAF CC[C@@]1(c2ccc(OC)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587523368 IHWZKHLZKRZQKC-QFIPXVFZSA-N 336.431 4.845 0 1 EJAF Cc1ccc2nc([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)[nH]c2c1 587528450 ZYJXWGXCEUFIMI-JOCHJYFZSA-N 346.430 4.631 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H]2CCCC[C@H]2C)N1 587818898 GFNHVLKBMQXION-BIMLSOSBSA-N 340.280 4.990 0 1 EJAF COc1ccc(/C=C\Cc2nc3cc(C)c(Cl)cc3[nH]2)c(OC)c1 587929285 MAKOXJHFUPGQCL-PLNGDYQASA-N 342.826 4.798 0 1 EJAF Cc1ccccc1-c1ccc(Cc2nc3c(Cl)ncnc3[nH]2)cc1 587959458 NPQUFLOZNKSLOG-UHFFFAOYSA-N 334.810 4.573 0 1 EJAF Fc1ccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2c1Br 587960871 NWKKZMINENDRAZ-RYUDHWBXSA-N 345.215 4.811 0 1 EJAF Cc1ccc([C@@]2(C(F)(F)F)NCCc3c2sc(C)c3C)c(C)c1 963006531 AMXYQRVNGKDWBR-QGZVFWFLSA-N 339.426 4.933 0 1 EJAF C[C@@H](Nc1ncnc2oc(-c3cccc(O)c3)cc12)c1ccccc1 1772621204 XNPYKJZCUMPDLU-CYBMUJFWSA-N 331.375 4.769 0 1 EJAF Clc1ccc2sc(SCCN3CCCCCC3)nc2c1 1857619258 YNYQGIQUIDZBMT-UHFFFAOYSA-N 326.918 4.918 0 1 EJAF C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCc1ccccc1 13726146 FEIUXVBTPHDNEO-DKLXNKCPSA-N 349.518 4.939 0 1 EJAF Cc1cccc(-c2cc(NCCCCN(C)C)c3ccccc3n2)c1 28642201 RWKMTUSYUMOFPK-UHFFFAOYSA-N 333.479 4.964 0 1 EJAF COc1ccc([C@@H]2CC(=O)c3ccc(O)cc3O2)cc1CC=C(C)C 28653739 FPCMTBOAYZALFY-FQEVSTJZSA-N 338.403 4.616 0 1 EJAF biogenic CCCC(=O)c1sc(NC(=O)c2ccco2)nc1-c1ccccc1 58582480 FHLNGEZXUGAKSM-UHFFFAOYSA-N 340.404 4.638 0 1 EJAF CN1c2ccc(N)cc2Sc2cc(C(=O)c3ccccc3)ccc21 64587498 HPEOOBSXTJPSHW-UHFFFAOYSA-N 332.428 4.732 0 1 EJAF CCN1COc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2C1 95578210 XKYREHPNCLCHSW-UHFFFAOYSA-N 339.826 4.804 0 1 EJAF COc1cc2cncc(Cc3ccc4ccccc4c3)c2cc1OC 145134617 UGGDCHCOSZWUTN-UHFFFAOYSA-N 329.399 4.996 0 1 EJAF O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CCCC1 202353017 NBXMFZJNUFTSFS-UHFFFAOYSA-N 341.470 4.532 0 1 EJAF O=[S@](Cc1nc2ccccc2[nH]1)C(c1ccccc1)c1ccccc1 586957663 AJQALCZLTWYDGJ-RUZDIDTESA-N 346.455 4.601 0 1 EJAF Clc1cccc(/C=C/c2nc3cc4c(cc3[nH]2)OCCO4)c1Cl 587053605 GGLUJFKRLUQWBZ-SNAWJCMRSA-N 347.201 4.811 0 1 EJAF Cc1cc(C)c2[nH]c([C@@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)nc2c1 587235400 LFFUNJSVTAQUSY-HUUCEWRRSA-N 343.471 4.731 0 1 EJAF O=C(c1ccc2c(c1)OC(F)(F)O2)c1coc2ccc(Cl)cc12 587278485 ONYUGQKBIMROLK-UHFFFAOYSA-N 336.677 4.639 0 1 EJAF Cc1nc(-c2ccncc2)sc1-c1cc2c3c(cccc3n1)CC2 587359039 GIRUJUSTVXKPCK-UHFFFAOYSA-N 329.428 4.827 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1c(C)cc(C)nc1C)CC2=O 587484902 GZQZQJDTTNWTAG-OAQYLSRUSA-N 339.435 4.546 0 1 EJAF CCOC(=O)Cc1c(-c2ccccn2)[nH]c2ccc([C@H](C)CC)cc12 587642980 AISOYCFZZOAPEI-CQSZACIVSA-N 336.435 4.849 0 1 EJAF Cc1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587819789 NNRFFTHUIJPGLW-ZMZPIMSZSA-N 348.259 4.829 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](c2cccc(F)c2)(C2CC2)N1 962950730 SOZVSBGMDWORCH-JTSKRJEESA-N 334.438 4.885 0 1 EJAF Nc1nc2c(c(C(F)(F)F)n1)C1(CCCCCC1)Oc1ccccc1-2 1772651324 ZWLWAUPVMKLBNV-UHFFFAOYSA-N 349.356 4.687 0 1 EJAF CCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3[C@@H](O)C[C@@H]21 2356567131 IIJNFKFCEBNSCL-SEIRJHJZSA-N 344.495 4.874 0 1 EJAF Cc1noc(C)c1-c1ccc(C(=O)Nc2ccccc2)c2occc12 61907885 DTCTURDLRZKWEZ-UHFFFAOYSA-N 332.359 4.957 0 3 EJAF CC(C)c1nnc2ccc(Sc3ccc(F)cc3F)c(Cl)n12 34640498 XDFGHQBNCYQDDN-UHFFFAOYSA-N 339.798 4.936 0 1 EJAF Clc1nccc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1 34646755 INHDZCYGOGPCBM-VOTSOKGWSA-N 338.823 4.677 0 1 EJAF Cc1ccc(CN2COc3cc4c(cc3C2)c2ccccc2n4C)cc1 49802680 AODPSCXEEFEKEO-UHFFFAOYSA-N 342.442 4.992 0 1 EJAF FC(F)(F)c1ccc(-c2cc(NCc3cccs3)ncn2)cc1 82161617 LROVSLQORGQHIP-UHFFFAOYSA-N 335.354 4.836 0 1 EJAF CC1=C(C(=O)O)C[C@@H]2[C@@](C)(CC[C@@H](C)CC(=O)O)[C@H](C)CC[C@@]12C 85662278 BXKYVIXFZNEZFP-YIPSCSJGSA-N 336.472 4.741 0 1 EJAF CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(Br)cc1 95560297 BGMZTQKGOMILFX-RDJZCZTQSA-N 334.301 4.873 0 1 EJAF Cc1ccc([C@H]2Nc3cc(F)ccc3C(=O)N2c2ccccc2)s1 95581425 ZQCYLYGQOGVZHN-SFHVURJKSA-N 338.407 4.967 0 1 EJAF CC1=Cc2cc(C(=O)N3CCC[C@@H]4c5ccccc5CC[C@@H]43)ccc2C1 96169277 QKHYEWGDJIUSBW-PKTZIBPZSA-N 343.470 4.981 0 1 EJAF Nc1nc(-c2cccc(Cl)c2)c(C(=O)c2ccccc2Cl)s1 113416166 CYFCXGAUKLSTMF-UHFFFAOYSA-N 349.242 4.930 0 1 EJAF CC[C@]1(C(=O)NC[C@H](C)c2ccc(Cl)cc2)[C@@H](C)C1(Cl)Cl 169317651 CMVDAOILZOOFSU-FIXISWKDSA-N 348.701 4.780 0 1 EJAF Cc1ccc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c2c1 587017173 HNMRCCQPHKNFHQ-UHFFFAOYSA-N 326.812 4.710 0 1 EJAF Cc1ccnc2nc(-c3ccc(COc4ccccc4Cl)o3)[nH]c12 587064121 BCHIFUZZSBETKW-UHFFFAOYSA-N 339.782 4.759 0 1 EJAF Clc1ccc(-c2cnccc2-c2nc3nc(Cl)ccc3[nH]2)cc1 587073443 GCPCHICQVFFNSR-UHFFFAOYSA-N 341.201 4.994 0 1 EJAF O=C1c2ccccc2-c2cc(-c3cccc(F)c3O)nc3cccc1c23 587104447 UROMBTMIGWWJBU-UHFFFAOYSA-N 341.341 4.958 0 1 EJAF Cc1ccc(C)c2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc12 587231703 FKVQBIVTULMZAY-UHFFFAOYSA-N 331.419 4.730 0 1 EJAF COc1cc2[nH]c(-c3ccc(-c4ccccc4N)cc3)nc2cc1C 587250255 KITCBQALRAPOGL-UHFFFAOYSA-N 329.403 4.796 0 1 EJAF O=C1C[C@H](c2c(O)cccc2Cl)Oc2c1ccc1c2CCCC1 587510225 XNDZXVPBKBGPPX-QGZVFWFLSA-N 328.795 4.631 0 1 EJAF O=C1C[C@]2(CCO[C@@H](c3ccccc3)C2)Oc2c1ccc1c2CCCC1 587536676 VTUNFHXSNDBZBQ-GGAORHGYSA-N 348.442 4.821 0 1 EJAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3cc(C(C)(C)C)ccc3[nH]2)cc1 587783991 CHFPHJHESQWZHL-SJORKVTESA-N 348.446 4.804 0 1 EJAF C=Cc1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587817149 AIIZRAWXTDIPBK-BBATYDOGSA-N 346.243 4.855 0 1 EJAF O=C1c2ccccc2-c2c1c(-c1ccc(F)c(F)c1)nc1cccnc21 653745016 OOEAVMBUOOFYQX-UHFFFAOYSA-N 344.320 4.786 0 1 EJAF CC1(C)Cc2nc(Cl)ccc2[C@]2(C1)NCCc1cccc(Cl)c12 963390337 HSCKEDCXICSSOU-IBGZPJMESA-N 347.289 4.750 0 1 EJAF O=C(O)c1ccccc1Nc1c(Cl)cc(-c2cnc[nH]2)cc1Cl 1857572700 SHEDTPWSYWPZCU-UHFFFAOYSA-N 348.189 4.825 0 1 EJAF Cc1nc2cnccc2n1-c1ccc(Oc2nccc3occc23)cc1 1857771458 UMECUVYUQDDXRM-UHFFFAOYSA-N 342.358 4.662 0 1 EJAF CCc1ccc(Oc2c(Cl)cnn(-c3ccc(C)cc3)c2=O)cc1 66114228 FPOISEYHNOEDPU-UHFFFAOYSA-N 340.810 4.549 0 3 EJAF CCN1[C@H]2CC[C@@H]1CC(OC1c3ccccc3CCc3ccccc31)C2 3633965 DHRKSLQLVPJWDI-WCRBZPEASA-N 347.502 4.907 0 1 EJAF CCCCC[C@H]1O[C@@H]1[C@@H](/C=C/CCCCCCCC(=O)O)OC 33820479 WLOMJJRDPWCKSV-IRCKXXFNSA-N 326.477 4.721 0 1 EJAF COc1ccccc1Oc1cccc(C(=O)Nc2nc(C)cs2)c1 40914899 FCDAAYGNJNWRTB-UHFFFAOYSA-N 340.404 4.505 0 1 EJAF CCCCc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1 49018636 LAOYLZSSVAMYMV-UHFFFAOYSA-N 348.446 4.903 0 1 EJAF CCCCC[C@@H](O)c1nnc(Nc2cccc(C(F)(F)F)c2)s1 82078071 ZZMOTJGIJJGEKM-GFCCVEGCSA-N 345.390 4.914 0 1 EJAF CCCCCn1c(C2CCCCC2)nc2c(NCC3CC3)ncnc21 82181121 XPXPUFFRTGDGJN-UHFFFAOYSA-N 341.503 4.886 0 1 EJAF C[C@@H](OC(=O)Nc1ccc([C@H]2CCNC2)cc1)c1ccc(Cl)cc1 117726751 JYGHXVRFZTUPFO-CJNGLKHVSA-N 344.842 4.727 0 1 EJAF CC1(C)CC(=O)c2c(NC3CCCC3)sc(-c3ccn[nH]3)c2C1 202083348 AWCINGNKROPPRD-UHFFFAOYSA-N 329.469 4.648 0 1 EJAF O=C(NCc1cccc(Cl)c1)c1nc2cc(Cl)ccc2s1 473249329 UQQZUSZTPBTKDB-UHFFFAOYSA-N 337.231 4.533 0 1 EJAF CCCC1(c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)CCC1 586877960 YTOLEKJCQFBEAO-UHFFFAOYSA-N 333.304 4.834 0 1 EJAF Oc1c(-c2nc3c(Cl)c(Cl)cnc3[nH]2)ccc2c1CCCC2 586897334 BCGLQECZWPGWKI-UHFFFAOYSA-N 334.206 4.516 0 1 EJAF CC[C@@H]1CCC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587357489 UPIMPRPNUGTXRG-XWRIVVANSA-N 340.394 4.839 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CC)(c1ccnc(Cl)c1)CC2=O 587458732 AYPVQRNTHRZIKV-LJQANCHMSA-N 345.826 4.664 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cccc(OC)c1Cl)CC2=O 587462825 RANMUBZHXPCDLR-KRWDZBQOSA-N 346.810 4.713 0 1 EJAF C[C@H](CCCCC(=O)O)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587530030 SYHKXACXMSBJKP-SPLOXXLWSA-N 344.451 4.570 0 1 EJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc2c(c1)C=C2 587601454 GFHAYBGFTVIQEQ-DENIHFKCSA-N 342.350 4.579 0 1 EJAF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)Nc1ccc(F)cc1F 587624505 KRKARFOAVLJOBT-UHFFFAOYSA-N 334.753 4.969 0 1 EJAF CC(=O)c1c(C(F)(F)C(F)(F)F)[nH]c2c(C)cc(Cl)cc12 587624862 VJPVGHADGWMNCD-UHFFFAOYSA-N 325.664 4.986 0 1 EJAF Fc1cccc(-c2[nH]c3cc(Cl)c(F)cc3c2C2OCCO2)c1 587630330 IXYBQJBTBQZKEM-UHFFFAOYSA-N 335.737 4.812 0 1 EJAF Brc1ccc2nc(COC/C=C\c3ccccc3)[nH]c2c1 587781946 ZPNAOYVBKGTQHU-DAXSKMNVSA-N 343.224 4.555 0 1 EJAF CC[C@]1([C@H]2CC2(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813794 DVWKASXILPYDDI-QXKQMHMISA-N 340.280 4.774 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@H]2C2CCC2)N1 587817709 ADVMLUNLAODLGU-PGQWDYDZSA-N 338.264 4.528 0 1 EJAF C[C@H]1CCC[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)[C@H]1C 587818423 DCUHCECYCYNLFE-HBGPKNEHSA-N 340.280 4.774 0 1 EJAF Cc1cccc(C)c1CC[C@@]1(C2CCC2)NCCc2ccc(O)cc21 963351267 FZTPZOJEKDVYLA-QHCPKHFHSA-N 335.491 4.783 0 1 EJAF COc1ccc(COc2cc3c(cc2-c2ccccc2)C(=O)CO3)cc1 1772630767 QQFVYNIZQBXIJP-UHFFFAOYSA-N 346.382 4.516 0 1 EJAF CCCNCc1cc(-c2ccccc2F)n2c1cnc1ccccc12 1857753149 UXAUCBWVFAZADE-UHFFFAOYSA-N 333.410 4.793 0 1 EJAF CC(C)=CCc1cc(C=C2OC(=O)C=C2c2ccc(O)cc2)ccc1O 2356774466 YOGCCOGHOCSMQE-UHFFFAOYSA-N 348.398 4.588 0 1 EJAF CSCC[C@H](c1nc2ccccc2[nH]1)n1c(C)nc2ccccc21 95567384 SIVTZUABHCFUMI-GOSISDBHSA-N 336.464 4.564 0 3 EJAF COc1c(C(C)C)cc2c(c1O)[C@]1(C)CCCC(C)(C)[C@H]1[C@H](O)C2 13302635 NYUISWIGTHHXEG-VMRPVKRXSA-N 332.484 4.525 0 1 EJAF biogenic CCCCc1nc(NCc2ccc(OC)cc2)c2sccc2n1 13781389 LHTLSSNJQJFNAJ-UHFFFAOYSA-N 327.453 4.655 0 1 EJAF C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@H](CC[C@@H]3CCC(C)(C)N3C)[C@@H]12 28347062 GGJSWQALDWFCMN-GTJKDEEZSA-N 347.543 4.643 0 1 EJAF Fc1ncc([C@@H]2C[C@H]3CC[C@@H]2N3)cc1-c1ccc(Cl)c(Cl)c1 28525990 MSKFDCSXYJKRMY-WQGACYEGSA-N 337.225 4.802 0 1 EJAF CC1(C)[C@H](c2ccc3ccccc3n2)[C@@]12C(=O)Nc1ccc(Cl)cc12 34817170 KZRAIIODXDVQAW-RXVVDRJESA-N 348.833 4.902 0 1 EJAF Cc1[nH]cnc1-c1cccc(NC(=O)c2cc3ccccc3s2)c1 45323364 GTYXGACRKDYSDN-UHFFFAOYSA-N 333.416 4.852 0 1 EJAF CCCCc1cn([C@@H](C)c2ccc3c(c2)c2ccccc2n3C)nn1 84669030 AHDGYVBLSIYCNT-HNNXBMFYSA-N 332.451 4.875 0 1 EJAF O=C1c2ccccc2-c2cc(/C=C\c3ccco3)nc3ccc(O)c1c23 586990026 CGOJGVGAKSNRCR-FPLPWBNLSA-N 339.350 4.915 0 1 EJAF Cc1cnc(Cl)c2[nH]c(-c3[nH]c4ccc(F)cc4c3Cl)nc12 587175584 VTMHDVXMSDGNRF-UHFFFAOYSA-N 335.169 4.861 0 1 EJAF O=C1Cc2nc3cccc4c3c(c2[C@@H](c2ccc(Cl)cc2)C1)CC4 587209464 PYNGGHUOJJXQKI-QGZVFWFLSA-N 333.818 4.634 0 1 EJAF CCOc1c(OC)cccc1C(=O)c1coc2ccc(Cl)cc12 587276186 MUYUUDJETWWQAX-UHFFFAOYSA-N 330.767 4.725 0 1 EJAF CCC[C@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354171 NIWITRAIKOFNMK-TZIWHRDSSA-N 340.394 4.839 0 1 EJAF CCCCO[C@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1(C)C 587522040 HAIMHFZVMHWIBQ-UGKGYDQZSA-N 342.479 4.885 0 1 EJAF CCOc1ccc(OCC)n1-c1cccc(-c2cccc(OC)c2)c1 587926120 LFWXLFYKZLDCAQ-UHFFFAOYSA-N 337.419 4.950 0 1 EJAF Cc1c(F)ccc2c1[C@]1(C=C(Nc3ccccc3F)CCC1)NCC2 962298403 LQLJNKSTNNPUBA-NRFANRHFSA-N 340.417 4.794 0 1 EJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]21CCCCCCC12CC2 963611154 QCOAJEJVYTXAJT-QVKFZJNVSA-N 329.484 4.568 0 1 EJAF Cc1nc(-c2ccccc2)sc1[C@@]1(C)CC(c2cccnc2)=NO1 15952277 VEQIKCTYQNFLHK-LJQANCHMSA-N 335.432 4.553 0 3 EJAF COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(OC)cc2)cc1 3814726 PQOHMVIGLUQKDX-UHFFFAOYSA-N 348.324 4.575 0 1 EJAF CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)NCC(=O)O 8689965 NPAZEHHFFOEHKG-QNEBEIHSSA-N 335.488 4.777 0 1 EJAF CC[C@H](C)Sc1nc(Cc2ccc3ccccc3c2)c(C)c(=O)[nH]1 13761941 CGMRQTLSKGOXDU-ZDUSSCGKSA-N 338.476 4.713 0 1 EJAF CCc1cc(CCc2nc3c(F)ccc(F)c3o2)c(=S)[nH]c1C 13826397 QGTBEOWAAMLRRE-UHFFFAOYSA-N 334.391 4.820 0 1 EJAF COc1ccc2nc(SCCN(C)C)c(-c3ccccc3)cc2c1 26376148 JRMATIMANGMJMX-UHFFFAOYSA-N 338.476 4.564 0 1 EJAF Fc1cccc(CC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)c1F 28123491 AIUCFYWVBQZPDG-SZPZYZBQSA-N 348.396 4.992 0 1 EJAF C[C@H](Nc1ccnc(NCCOc2ccccc2)c1)c1ccccc1 28336925 IAPJFOZYPZBZBV-KRWDZBQOSA-N 333.435 4.746 0 1 EJAF C/C=C/C[C@@](O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F 28954260 FDRBEIUYRFEIDZ-QAVQXKDTSA-N 339.144 4.586 0 1 EJAF Oc1c(Cl)cc(Cl)cc1-c1n[nH]c(-c2cccc(Cl)c2)n1 29563218 HOTRKLWYGBBGCJ-UHFFFAOYSA-N 340.597 4.805 0 1 EJAF NC(=S)Nc1cccc(OCCCCCCc2ccccc2)c1 40845230 SADSSBCGXPRRLV-UHFFFAOYSA-N 328.481 4.524 0 1 EJAF CCC(CC)n1cc(Cl)nc(Nc2cc(C)c(OC)cc2C)c1=O 43011237 QQNVKEWLEUKSMJ-UHFFFAOYSA-N 349.862 4.627 0 1 EJAF CCO[C@H](c1ccc(Cl)cc1)[C@@H](SC(C)(C)C)n1cncn1 45364816 INNLDLMYCBNWDN-HUUCEWRRSA-N 339.892 4.740 0 1 EJAF Nc1nc(Nc2ccc(Cl)cc2)c2c(n1)[nH]c1cccc(Cl)c12 95589500 VJQBMSSVRPHXIT-UHFFFAOYSA-N 344.205 4.744 0 1 EJAF Cc1ccc([C@H]2N[C@H](c3ccc(C)cc3)C(C)(C)c3nnsc32)cc1 103278517 XDJIYQAXBWUUGY-IEBWSBKVSA-N 349.503 4.866 0 1 EJAF NCCCNCCCNC1CCCCCCCCCCCCCC1 169329014 BTJBUCRKFMXJJQ-UHFFFAOYSA-N 339.612 4.748 0 1 EJAF Nc1ccc(-c2ccc3nc(-c4ccoc4C4CC4)[nH]c3c2)cc1N 586901527 MDWCZEJONZMONV-UHFFFAOYSA-N 330.391 4.532 0 1 EJAF Nc1ccc(-c2ccc3[nH]c(-c4cc5c(s4)CCC5)nc3c2)cc1N 587036914 PJSKNUUKZUJOFW-UHFFFAOYSA-N 346.459 4.612 0 1 EJAF Fc1cc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c2c(F)c1F 587063583 WWSJUMIFJVEXOU-UHFFFAOYSA-N 349.699 4.956 0 1 EJAF CC(C)(C)c1cccc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c12 587083908 CAEAXILEEWXXRG-UHFFFAOYSA-N 325.843 4.989 0 1 EJAF O=C(O)CCc1c(-c2ccc(Cl)cc2)nc2cccc3c2c1CC3 587208859 COVWHJDLLHHPPO-UHFFFAOYSA-N 337.806 4.671 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cccn1CCC(C)C)CC2=O 587471280 PMVLAFVBOOYOIG-HXUWFJFHSA-N 341.451 4.899 0 1 EJAF CCCc1c(O)ccc2c1O[C@H]([C@H]1CCCc3ccccc31)CC2=O 587477608 DTLORELFAYNTFM-KKSFZXQISA-N 336.431 4.799 0 1 EJAF Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1N(C)C 587510175 FWQVBXZBWADDGJ-NRFANRHFSA-N 335.447 4.646 0 1 EJAF CC(C)C[C@@]1(c2cccnc2)CC(=O)c2ccc3c(c2O1)CCCC3 587515482 ONEQYBKGUAFRHK-QFIPXVFZSA-N 335.447 4.867 0 1 EJAF Cc1ccccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587820744 QQGKUKVYBYTURB-GTNSWQLSSA-N 334.232 4.520 0 1 EJAF COc1cc(O)cc(-c2cccc(-c3nc4ccc(C)cc4[nH]3)c2)c1 587932057 JXTYNBIZVJPIPJ-UHFFFAOYSA-N 330.387 4.920 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CC(C)C)(c2cccnc2)N1 962940376 AMLOKTBTXXEMJV-VGOFRKELSA-N 333.479 4.777 0 1 EJAF CC[C@@]1(c2c(F)ccc(F)c2F)NCCc2c1sc(C)c2C 963007908 IQYCTMCNAATYLP-KRWDZBQOSA-N 325.399 4.582 0 1 EJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@]21CCC[C@H](c2cccnc2)C1 963112586 PZYMHPQWGCDAAC-BUKVSMQUSA-N 336.454 4.794 0 1 EJAF COC(=O)C(=C[C@@H]1C[C@H](C)[C@H]2CCC(C)=C[C@H]2O1)CCC=C(C)C 2356689923 FWNOCUQUJAKOGY-IJXRJRJASA-N 332.484 4.982 0 1 EJAF CC(C)n1c2ccccc2c2cc(NC(=O)CCN3CCCC3)ccc21 13490272 YORAWTCNKKJYGI-UHFFFAOYSA-N 349.478 4.800 0 1 EJAF CSC(=Cc1cccc(C=C(SC)SC)[n+]1C)SC 27711065 MCZWFSRIGQDEJZ-UHFFFAOYSA-N 330.589 4.560 0 1 EJAF CN(C)C[C@H]1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2O1 28521179 RHPCETHLGGFAQB-WTANOLMUSA-N 329.827 4.621 0 1 EJAF CC(=O)c1cccc(-c2ccc3c(c2)Nc2ccccc2NC3=O)c1 28710721 WTMAALPIEDYTAS-UHFFFAOYSA-N 328.371 4.866 0 1 EJAF COc1ccc2cc(/C=C3\CCCN=C3c3cccnc3)ccc2c1 34843682 FTHAZXRFZXGUAU-CPNJWEJPSA-N 328.415 4.910 0 1 EJAF CC(C)c1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12 40918918 FVTLWDMKFHXFCR-UHFFFAOYSA-N 349.463 4.550 0 1 EJAF CCOc1ccc(-c2cc(N[C@H](C)c3ccc(OC)cc3)ncn2)cc1 82162275 LJLYDRKYBZXQHE-OAHLLOKOSA-N 349.434 4.724 0 1 EJAF O=C1C[C@H](c2cccnc2)Sc2ccccc2N1Cc1ccccc1 95591060 SKUZWMPPLLRVHN-HXUWFJFHSA-N 346.455 4.852 0 1 EJAF COc1cccc(-c2cc(C(=O)Nc3cc(Cl)ccc3C)no2)c1 96653985 STBKMCHHSLHDHW-UHFFFAOYSA-N 342.782 4.564 0 1 EJAF CS(=O)(=O)c1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1 169350539 TWACCSCUXLTNIQ-UHFFFAOYSA-N 349.411 4.565 0 1 EJAF FC(F)(F)Oc1cccc2nc(-c3ncccc3C(F)(F)F)[nH]c12 587109055 RGTHNFZDNGIEKU-UHFFFAOYSA-N 347.218 4.542 0 1 EJAF Cc1nccc2[nH]c(-c3cc4ccccc4cc3NC(=O)C(C)C)nc12 587247529 NQVXOUNDWJZAPR-UHFFFAOYSA-N 344.418 4.681 0 1 EJAF CC1(C)C[C@@H]1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352081 IFBPPOAYGNOKTF-BBTUJRGHSA-N 340.394 4.695 0 1 EJAF COc1cc2c3c(c1)OC(C1CCCC1)(C1CCCC1)[C@@H](C2)C3=O 587443530 ASJVYJGCSKVIDR-KRWDZBQOSA-N 326.436 4.562 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc([C@H](C)OC)cc1)CC2=O 587483364 QGNLRKDWXOEBOW-RNODOKPDSA-N 340.419 4.759 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C)Oc1ccccc1)CC2=O 587487457 VUMDJWJTPOXQRE-SPLOXXLWSA-N 340.419 4.536 0 1 EJAF Cc1c(F)ccc2c1[C@@](CCC(C)(C)C)(c1cscn1)NCC2 962088965 DZZAWSCXTLRLOL-LJQANCHMSA-N 332.488 4.806 0 1 EJAF O=C(O)CCc1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)o1 1857576980 KWAPUVOQMUFQBF-UHFFFAOYSA-N 327.767 4.679 0 1 EJAF O=c1[nH]c2cc(Nc3ccccc3F)ccc2n1CC1CCCCC1 3986797 HJPBUDSTYFDXGG-UHFFFAOYSA-N 339.414 4.793 0 1 EJAF O=C(CCCC1CCN(Cc2ccccc2Cl)CC1)c1ncco1 29126626 PXTBLPNVMXRNGZ-UHFFFAOYSA-N 346.858 4.593 0 1 EJAF CC(=O)Nc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2F)cc1 29126860 CDQJVJKWIZSESA-UHFFFAOYSA-N 348.377 4.703 0 1 EJAF CC(C)c1ccc(Nc2cc3c(cn2)ncn3Cc2ccco2)cc1 74388875 RKWAIVUJFACTDB-UHFFFAOYSA-N 332.407 4.940 0 1 EJAF O=C1CCc2cc([C@H](c3ccncc3)C3CCCCC3)cc3c2N1CC3 95597050 BGVITKFVLQMQLA-QFIPXVFZSA-N 346.474 4.629 0 1 EJAF CC(C)[C@](O)(c1ccc2cc(-c3cccs3)ccc2c1)c1c[nH]nn1 169334458 WRXRPPQRURPMPT-FQEVSTJZSA-N 349.459 4.578 0 1 EJAF Fc1ccc(CCc2nc(N3CCCCC3)nc3ccccc23)cc1 299830317 IHKJQOIKWGPGKP-UHFFFAOYSA-N 335.426 4.544 0 1 EJAF Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2ccc(F)c(C)c2[nH]1 587075671 KPPSXWPPDPKUNV-UHFFFAOYSA-N 340.789 4.825 0 1 EJAF Fc1cccc([C@H]2C[C@H]2c2nc3cc(Br)c(F)cc3[nH]2)c1 587160309 AQJFNYBLJFUOGK-GHMZBOCLSA-N 349.178 4.875 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccccc3)cc1)O2 587405878 NXIZXZCHMYPSNU-NRFANRHFSA-N 329.399 4.951 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(Cc1ccccc1Cl)CC2=O 587460884 HJKDFXHFSXXLAO-FQEVSTJZSA-N 344.838 4.965 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@@H]1c1ccoc1)CC2=O 587478049 GCAUQUCYAPPIGO-UTKZUKDTSA-N 340.419 5.000 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(O)c3ccccc13)CC2=O 587478070 GGGUTKRRJDZBDF-NRFANRHFSA-N 348.398 4.910 0 1 EJAF Cc1cc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cnc1Cl 587503757 YPPNMFGSZWDQAR-FQEVSTJZSA-N 341.838 4.803 0 1 EJAF O=C1C[C@H](c2occc2Br)Oc2c1ccc1c2CCCC1 587506363 XIQDGOOCLNZWLK-OAHLLOKOSA-N 347.208 4.627 0 1 EJAF O=C1C[C@@H](c2ccc(-c3cccnc3)o2)Oc2c1ccc1c2CCCC1 587514257 IABWFQFBAYRKSF-NRFANRHFSA-N 345.398 4.927 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C2CCC2)(C2CC2)N1 587815066 KHFUVRIJTOMPMR-BMLIUANNSA-N 338.264 4.528 0 1 EJAF CC[C@@H]1CCCC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587823646 QOFRRZIKFGQXMV-PPHDSNJXSA-N 340.280 4.918 0 1 EJAF Fc1cc(Cl)cc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c12 587949876 DUPNFEQTYVVRHZ-UHFFFAOYSA-N 334.822 4.841 0 1 EJAF CC[C@H](c1ccccc1)[C@@]1(c2ccccc2)NCCc2c(C)ccnc21 963078882 ZSJRCHKTMAVFLS-ISKFKSNPSA-N 342.486 4.973 0 1 EJAF CN[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@@]21C 2356644007 POJWJINBSWQNEL-PMDRVGQRSA-N 330.560 4.501 0 1 EJAF CC(C)=CC[C@@]12CCN(C)[C@@H]1N(Cc1ccccc1)c1ccccc12 34997915 HBBVMHZVPPQVSO-PKTZIBPZSA-N 332.491 4.963 0 1 EJAF Fc1ccc(CNc2cc(-c3ccc(C(F)(F)F)cc3)ncn2)cc1 82161683 WISHNMOHVKKJHH-UHFFFAOYSA-N 347.315 4.914 0 1 EJAF CCOc1cc(-c2c(C)noc2C)cc([C@H](O)c2cccc(F)c2)c1 95586506 NJLYYCZSPVZXGR-HXUWFJFHSA-N 341.382 4.578 0 1 EJAF c1cncc(Nc2ccn3ncc(-c4ccc5ccccc5c4)c3n2)c1 96286377 LBJAWJOXJZZAON-UHFFFAOYSA-N 337.386 4.688 0 1 EJAF CCOc1ccc([C@H]2Sc3ccccc3N=C3COC(O)=C32)cc1 100634932 FDAXTRUEKARFEH-GOSISDBHSA-N 339.416 4.805 0 1 EJAF COc1cncc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c12 587048649 JCDXNRZDPMDDSW-DTWKUNHWSA-N 334.206 4.544 0 1 EJAF Nc1ccc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)c(C(F)(F)F)c1 587095658 PHWFPAFFQUWTJU-UHFFFAOYSA-N 347.127 4.533 0 1 EJAF Cc1ccc2c3c(cc(CC4CCOCC4)nc13)-c1ccccc1C2=O 587100709 FICOTIWAKVHYDL-UHFFFAOYSA-N 343.426 4.724 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(F)c3ccccc13)O2 587387289 QCPGOCCCEHQMJA-NRFANRHFSA-N 335.378 4.750 0 1 EJAF Cc1ccc(SC(C)(C)[C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587411390 ZJVMRGFKOXKYRL-GOSISDBHSA-N 341.476 4.790 0 1 EJAF FC(F)(F)c1ccc2nc(COC/C=C\c3ccccc3)[nH]c2c1 587781302 SQAWPNJOYPDGFI-DAXSKMNVSA-N 332.325 4.812 0 1 EJAF COc1ccc(-c2ccc(-c3nc4ccnc(C)c4[nH]3)cc2)cc1OC 587928800 MGATVZMNRABHDI-UHFFFAOYSA-N 345.402 4.618 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2cc(Cl)cc(F)c2[nH]1 587932691 YJZKURQWJXWLJN-KPZWWZAWSA-N 330.790 4.809 0 1 EJAF COc1cc2nc([C@H](C)Oc3ccc4ccccc4c3)[nH]c2cc1OC 587951553 ONVFKQLRLCXUDX-ZDUSSCGKSA-N 348.402 4.873 0 1 EJAF CC(C)c1nn(C)c2c1[C@@H](c1ccc(-c3cccs3)s1)NCC2 962904113 BMTXKQZGMHGGOK-GOSISDBHSA-N 343.521 4.569 0 1 EJAF C[C@@H]1[C@@H]2C[C@H](C[C@H]1NCc1cc(Br)cs1)C2(C)C 1857630320 LVMUCUTZYGQWQF-XYHOJCAOSA-N 328.319 4.671 0 1 EJAF COC(=O)CCC(C)=CCCC(C)=CCc1cc(O)c(C)cc1O 2356713967 XONZEOKWFDBLFK-UHFFFAOYSA-N 332.440 4.575 0 1 EJAF CCC(NC(=O)Nc1cccc(Cl)c1)(C(F)(F)F)C(F)(F)F 3189029 PAQIZYXLYHSCIY-UHFFFAOYSA-N 348.674 4.735 0 1 EJAF biogenic Clc1ccc(-n2ccc([C@H](c3ccccc3)n3ccnc3)c2)cc1 28239869 BTFMOPLTQVBOPA-FQEVSTJZSA-N 333.822 4.965 0 1 EJAF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C/C=N/O)CC[C@@H]12 39158371 GVLIGTLAUZUYFV-SLPOORLMSA-N 329.484 4.985 0 1 EJAF Nc1nc(-c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)cs1 95563849 DYQUNLRYKJXVJC-UHFFFAOYSA-N 336.338 4.958 0 1 EJAF O=Cc1c(-c2ccc(Cl)cc2)nc2sc3cc(F)ccc3n12 102848330 QATYQPQFLWTHFU-UHFFFAOYSA-N 330.771 4.821 0 1 EJAF c1ccc(-n2cc(-c3nnc4n3CCCCC4)c3ccccc32)cc1 103226001 ABAVXNQTWOPBKY-UHFFFAOYSA-N 328.419 4.615 0 1 EJAF CCC(=O)c1cc2c(OC)c3cccc(OC)c3c(OC)c2s1 299833220 MJIDDXGWXQPPOA-UHFFFAOYSA-N 330.405 4.673 0 1 EJAF Cc1ccc2c(ccc3nc(-c4c[nH]cc4-c4csc(C)n4)[nH]c32)n1 587021041 IDVMDBNRFHOJLR-UHFFFAOYSA-N 345.431 4.847 0 1 EJAF CCc1cc(OCc2nc3c(C)cnc(Cl)c3[nH]2)ccc1Cl 587052470 BSOCFHKAPWFODU-UHFFFAOYSA-N 336.222 4.715 0 1 EJAF Oc1cccc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c12 587095455 ZOZQLTUSPWQBEB-UHFFFAOYSA-N 346.230 4.973 0 1 EJAF COc1cccc(-c2cc(F)cc(-c3nc4cccc(O)c4[nH]3)c2)c1 587160676 ZTMKYNSSGPYPFD-UHFFFAOYSA-N 334.350 4.750 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccn(-c3cccc(C)c3C)c1)O2 587392325 YRFFDARUSSQGFS-OAQYLSRUSA-N 346.430 4.691 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](Cc1ccc(Cl)cc1)CC2=O 587462880 RDRQQAYJGULYEN-CQSZACIVSA-N 330.811 4.575 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc([C@H](C)OC)cc1)CC2=O 587483362 QGNLRKDWXOEBOW-RBZFPXEDSA-N 340.419 4.759 0 1 EJAF CC[C@@]1(CC(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587812912 LWEJPVRCUDSRDB-ZBEGNZNMSA-N 328.269 4.774 0 1 EJAF CC(C)=C/C=C\[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587816220 VKYISQSIIWOKKO-PSMYOLFUSA-N 338.264 4.860 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC2(C)C)N1 587818094 BQGUPYPBRWXWDL-HWPZZCPQSA-N 326.253 4.528 0 1 EJAF CC1(C)C[C@@]2(c3ccsc3CCN2Cc2ccco2)C(C)(C)O1 962713138 PHRQJSGPYRFLNU-LJQANCHMSA-N 331.481 4.572 0 1 EJAF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(=CC(=O)O)C(=O)O 2356294076 JJZXZBHVKDHJKT-NBPAUJCUSA-N 334.456 4.661 0 1 EJAF Cc1cc2c(c(C(C)C)c1O)CC[C@@H]1[C@](C)(C(=O)O)CCC[C@@]21C 2356341728 VMWHHCFBLVWPGP-ORYQWCPZSA-N 330.468 4.919 0 1 EJAF Nc1ccc(Cl)cc1NC(=O)Nc1cccc(C(F)(F)F)c1 22947 CFQUOVAZWRNRSC-UHFFFAOYSA-N 329.709 4.585 0 1 EJAF CC1(C)CCC[C@@]2(C)Oc3cc(Br)c(O)cc3C[C@@H]12 13380972 ZERJYIYMIXACEB-GOEBONIOSA-N 325.246 4.675 0 1 EJAF biogenic COC(=O)[C@]1(C)CCC[C@]2(C)c3cc4occc4c(C)c3CC[C@@H]21 14883790 ZWGUMZQPAPPDMV-CEWLAPEOSA-N 326.436 4.925 0 1 EJAF biogenic CC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@@H]1OC(=O)C[C@@H]1Sc1ccccc1 17194516 XGLWGCATXFVQIR-PIUDJOPYSA-N 348.508 4.898 0 1 EJAF Cc1ccc([C@H](N)[C@@H]2CCN2C(c2ccccc2)c2ccccc2)cc1 22941561 RKLNXNIBPFCLCX-GOTSBHOMSA-N 342.486 4.859 0 1 EJAF O=C(O)/C=C1/CCC[C@H](/C=C/[C@H](O)CCCCc2ccccc2)C1 27564007 RLDLTNJPMLRXPH-CPFQPFOJSA-N 328.452 4.518 0 1 EJAF COc1ccc(-c2cn(-c3ccc(Cl)cc3)c(=S)[nH]2)cc1OC 29038194 RDTQLNRKXHWWEI-UHFFFAOYSA-N 346.839 4.872 0 1 EJAF CCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccc(F)cc1 40899643 QIGVYXWNDIFSOI-KRWDZBQOSA-N 330.790 4.567 0 1 EJAF Cc1ccc(CNc2ncc(-c3ncc(C)o3)c(-c3ccccc3)n2)o1 82162495 QVJTWJREIPOVPS-UHFFFAOYSA-N 346.390 4.621 0 1 EJAF CCOP(=O)(OCC)[C@@H]1C[C@@H](c2cccc3ccccc23)ON1C 95590312 FSYBTSHBCOMMHA-ZWKOTPCHSA-N 349.367 4.740 0 1 EJAF O=C(c1ccc2ncsc2c1)N1CCC[C@@H]2c3ccccc3CC[C@@H]21 96169298 PUNRQEUIOUJJLX-MJGOQNOKSA-N 348.471 4.631 0 1 EJAF O[C@@]1(C(F)(F)F)c2ccccc2-c2ccc(-c3ccncc3)cc21 144710514 IPNJSGCRTMVTMN-SFHVURJKSA-N 327.305 4.527 0 1 EJAF Fc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NC1CCCCC1 145185341 WAGXTWJTNHJROH-UHFFFAOYSA-N 345.809 4.557 0 1 EJAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3cccc(C(F)(F)F)c3[nH]2)cc1 586888546 KQPHIHPDUNYOBD-BDJLRTHQSA-N 334.341 4.727 0 1 EJAF CC(=O)c1ccc2nc([C@H](C)CSc3ccc(F)cc3)[nH]c2c1 587170152 KHZGLOADLDZEDZ-LLVKDONJSA-N 328.412 4.800 0 1 EJAF CC1(C)CC[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587350131 HHSAJLALXKYMEU-WIYYLYMNSA-N 340.394 4.839 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1cccc(C(F)(F)F)c1C)[C@@H](C2)C3=O 587423804 ZLACCGLKORIVLE-UGSOOPFHSA-N 348.320 4.511 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cccn1C(C)(C)C)CC2=O 587469790 FRDMPXARRNABMX-SFHVURJKSA-N 327.424 4.608 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccnc(C(C)(C)C)c1)CC2=O 587490538 XXHYGJXZCKZSHI-GOSISDBHSA-N 339.435 4.744 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ncc(C(C)C)s1)CC2=O 587495180 NSIWBPXBJTUOBT-HNNXBMFYSA-N 331.437 4.631 0 1 EJAF C[C@]1(c2ccc(Cl)cc2N)CC(=O)c2ccc3c(c2O1)CCCC3 587500649 MVGBEHXJPWBOMC-HXUWFJFHSA-N 341.838 4.682 0 1 EJAF Cc1cc(C)c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1 587518610 MGXXIWRMTMAOFB-JOCHJYFZSA-N 335.447 4.766 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CC3(CCCC3)C2)N1 587817412 KZECURYOXHWNBG-NSHDSACASA-N 338.264 4.672 0 1 EJAF CCC(CC)C[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587818298 HUTZCHOCUHTNGG-HZMBPMFUSA-N 328.269 4.990 0 1 EJAF CC[C@@]1(Cc2nc3cc(F)c(F)cc3[nH]2)CC(=O)c2ccccc2C1 587962132 VDUARYRDQAQDPN-FQEVSTJZSA-N 340.373 4.609 0 1 EJAF Cn1cccc1CN1CCc2sccc2[C@H]1CC[Si](C)(C)C 962372809 JULNORCFHLNMNS-QGZVFWFLSA-N 332.589 4.914 0 1 EJAF COc1nc([C@@H]2NCCc3cc(-c4ccccc4)ccc32)c(C)cc1C 962659148 ATHUXERZHCINBU-JOCHJYFZSA-N 344.458 4.609 0 1 EJAF COC(=O)[C@]12C=C[C@@H]1[C@@H]1C(=CC[C@H](C)[C@@]1(C)CCc1ccoc1)C2 2356374673 BMUFATOYHCANSA-YTIYSZQSSA-N 326.436 4.550 0 1 EJAF CCCC(=O)c1c(O)cc(OC)c2c1O[C@]1(C=C[C@@H](CCC)CC1)C2 2356507422 VOIIHOMVFFSMLS-SZNDQCEHSA-N 344.451 4.824 0 1 EJAF COC(C)(C)C1=CC2=CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 2356613474 MZMJUKPZHIBDHW-ZCLUNYJNSA-N 332.484 4.975 0 1 EJAF C[C@H]1C[C@@H](C)C[C@@H]2[C@H]1c1c(O)ncc(-c3ccc(O)cc3)c1O[C@@H]2C 2356728422 JKHFIPJZPCQUBU-JWIKUPJKSA-N 339.435 4.707 0 1 EJAF O=C1Nc2ccc(Cl)cc2[C@@](c2ccccc2)(C(F)(F)F)O1 6582281 WAWSNLWVMMWWBB-AWEZNQCLSA-N 327.689 4.708 0 1 EJAF Cc1cc(C)cc(CO[C@H]2C3CCN(CC3)[C@@H]2Cc2ccccc2)c1 27546807 XSUZGCYNKOVZIW-PKTZIBPZSA-N 335.491 4.526 0 1 EJAF O=C1C=C(c2ccc(Cl)cc2)O/C1=N\C12CC3CC(CC(C3)C1)C2 33901967 HDBMVUAKYUGMLX-QOCHGBHMSA-N 341.838 4.648 0 1 EJAF Cc1ccc(O)c(C(=O)c2ccc3onc(-c4ccccc4)c3c2)c1 40395135 QACGBWILVCLGAX-UHFFFAOYSA-N 329.355 4.740 0 1 EJAF Cc1c(C2CCNCC2)ccnc1O[C@H](C)c1cccc(Cl)c1 40937772 NZCHNSFMTNOSTL-CQSZACIVSA-N 330.859 4.650 0 1 EJAF COc1cc(/C(C)=C/C=C/C=C/C=C/c2[nH]ccc2Cl)oc(=O)c1 64528335 FNRUGUYLHLQWPX-HYLWAJFTSA-N 343.810 4.859 0 1 EJAF Cn1c(C(=O)c2ccc(Oc3ccccc3)cc2)cc2cc(O)ccc21 66078931 PYUFUKRCAMGCJA-UHFFFAOYSA-N 343.382 4.907 0 1 EJAF CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(Cl)cc1 72127839 QMEOALWCPRCUOJ-UHFFFAOYSA-N 327.811 4.960 0 1 EJAF CC(C)c1ccc(/C=C/C(=O)Nc2nc(C(F)(F)F)cs2)cc1 95755646 QBMBUIBQKNSANG-VMPITWQZSA-N 340.370 4.937 0 1 EJAF c1ccc(C2(CCc3nc(-c4ccccn4)no3)CCCCC2)cc1 146617208 HISKXAPZBKIRPV-UHFFFAOYSA-N 333.435 4.966 0 1 EJAF O=C(NCc1ccc(Cl)cc1Cl)c1nc2ccccc2s1 473248903 QXXWCWHYFIKDOR-UHFFFAOYSA-N 337.231 4.533 0 1 EJAF C[C@@H](SCc1ccccc1)c1nc2cc(Br)cnc2[nH]1 586963842 QOBWLYQMLDZTFK-SNVBAGLBSA-N 348.269 4.715 0 1 EJAF Clc1cc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c2cn1 587063306 SRDFTTDEKXLHQF-UHFFFAOYSA-N 331.162 4.587 0 1 EJAF Cc1ccc(/C=C/c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1F 587146767 VXGOWJUSORBRKE-SNAWJCMRSA-N 332.281 4.502 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ncc(C(C)C)s1)CC2=O 587495183 NSIWBPXBJTUOBT-OAHLLOKOSA-N 331.437 4.631 0 1 EJAF O=C1C[C@@H](c2c(O)ccc3ncccc23)Oc2c1ccc1c2CCCC1 587528480 ZZTBJUKJXPHYME-FQEVSTJZSA-N 345.398 4.526 0 1 EJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2ccc(C(C)(C)C)nc2[nH]1 587932755 ZFYJKIWGPSQEHD-QKKBWIMNSA-N 335.451 4.709 0 1 EJAF COC(=O)c1ccc2c(c1)[C@H]([C@H](C)CCC[C@H](C)CO)CC[C@H]2C 2356679899 LOSQNWNSHBPPKE-LHHMISFZSA-N 332.484 4.889 0 1 EJAF CCc1cc2cc(C(=O)[C@@H]3COc4ccccc4C3)ccc2nc1C 13613072 DDFLNOQHBHICMN-IBGZPJMESA-N 331.415 4.540 0 1 EJAF O=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 13834231 ZATUMBDJTUZBMB-UHFFFAOYSA-N 343.829 4.841 0 1 EJAF Fc1ncc([C@H]2C[C@H]3CC[C@@H]2N3)cc1-c1ccc(Cl)c(Cl)c1 28525991 MSKFDCSXYJKRMY-HSMVNMDESA-N 337.225 4.802 0 1 EJAF O=C(Nc1ccccc1N1CCCCC1)c1ccc(C(F)(F)F)o1 28960928 KMINLHNCTFAZOZ-UHFFFAOYSA-N 338.329 4.541 0 1 EJAF COc1ccc(/C=C\c2cc(Br)c(OC)c(OC)c2)cc1 35065242 HORVHXITWDPZBG-PLNGDYQASA-N 349.224 4.645 0 1 EJAF in-vivo Clc1cc(Cl)cc(O[C@@H](c2cccnc2)C2CCNCC2)c1 43062140 RMVVWYWHBYZSBH-QGZVFWFLSA-N 337.250 4.508 0 1 EJAF COc1cc2nc(C)c(-c3ccc(N(C)C)cc3)c(O)c2cc1Cl 299820134 DXIFXCLWIVKEQH-UHFFFAOYSA-N 342.826 4.644 0 1 EJAF CC(=O)c1ccc(NC(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1 324713020 RYGLCQWCVWSVSY-UHFFFAOYSA-N 340.276 4.691 0 1 EJAF Cc1cccc(-c2ccccc2)c1-c1nc2cc3c(cc2[nH]1)OCO3 586878378 GHOUSXXPOYHGCY-UHFFFAOYSA-N 328.371 4.934 0 1 EJAF Cc1cc(-c2nc3ccccc3[nH]2)ccc1-c1ccc(C(=O)O)cc1 586879479 JHGVKTSZVIOTHQ-UHFFFAOYSA-N 328.371 4.904 0 1 EJAF Clc1cccc(Cl)c1[C@H]1C[C@@H]1c1nc2c(Cl)ncnc2[nH]1 587052305 ZZIWYMYCKCOZIY-BQBZGAKWSA-N 339.613 4.584 0 1 EJAF CC(C)(C)Cc1c(C(=O)O)nc2cccc3c2c1-c1ccccc1C3=O 587207119 HXTKZYUQEZFTHO-UHFFFAOYSA-N 345.398 4.733 0 1 EJAF CCCCC[C@]1(c2ccc(N)cc2)CC(=O)c2cc(C)cc(N)c2O1 587390587 NVUPYEZMHKVZOW-OAQYLSRUSA-N 338.451 4.600 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1[nH]c3ccccc3c1C)CC2=O 587485185 PZZXAWNTGJJJEJ-LJQANCHMSA-N 335.403 4.841 0 1 EJAF O=C1C[C@@H](c2cccc(Cl)c2O)Oc2c1ccc1c2CCCC1 587508591 RZYJBWIKMSIYBT-KRWDZBQOSA-N 328.795 4.631 0 1 EJAF Cc1c(Br)cnc2[nH]c([C@@H]3CC[C@@H](C(C)(C)C)C3)nc12 587968377 BGKYDRHATGKWFO-GHMZBOCLSA-N 336.277 4.959 0 1 EJAF Cc1cccc(O[C@H](C)[C@]2(C)c3c(F)cccc3C[C@@H]3CCCN32)c1 963094210 LKBXVFBJDVUIBU-TVTNDZMWSA-N 339.454 4.837 0 1 EJAF CCc1ccc(OCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1 1772612204 SUBDXVAEYWXDRZ-UHFFFAOYSA-N 346.430 4.663 0 1 EJAF c1ccc2c(c1)CC(Nc1nc(-c3ccsc3)nc3ccccc13)C2 1772632792 JCDASFBLAYXAIQ-UHFFFAOYSA-N 343.455 4.938 0 1 EJAF C=C1C(c2ccc(Br)cc2)=CC(=O)N1c1ccc(F)cc1 1857558805 KBJLZEDSPDVICP-UHFFFAOYSA-N 344.183 4.532 0 1 EJAF CC(=O)OC[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1673298 BZOKWUURHSTMML-HPMPOATDSA-N 344.495 4.698 0 1 EJAF biogenic CCc1nc(NC(CC)CC)c(CC)nc1Nc1cc(C)ccn1 28956193 ODTCNZCUTIESNJ-UHFFFAOYSA-N 327.476 4.649 0 1 EJAF O=C(c1cc2cc(O)ccc2[nH]1)c1ccccc1Oc1ccccc1 66074283 QXRCNTNSYGEKHX-UHFFFAOYSA-N 329.355 4.897 0 1 EJAF Fc1ccccc1-c1nc(CNCc2cccc3ccccc23)co1 72102350 FAMHKYFHTKDUNJ-UHFFFAOYSA-N 332.378 4.924 0 1 EJAF COc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)cc1O 72109004 DUNZPNNWHYGIKJ-UHFFFAOYSA-N 349.411 4.844 0 1 EJAF C[C@H](c1ccccc1)N1CCC2(CC1)O[C@@H](CF)c1ccccc12 73169222 HFZMUQSGLRRVPN-UZLBHIALSA-N 325.427 4.780 0 1 EJAF CCCCn1cc(C(=O)Cc2ccc(F)cc2)c2cccc(O)c21 96905995 JFIVUHLHIDOETA-UHFFFAOYSA-N 325.383 4.712 0 1 EJAF Clc1cnc2[nH]c([C@@H]3C[C@]34CCc3ccccc34)nc2c1Cl 586886944 RBAMBLUHYVGDAG-GTNSWQLSSA-N 330.218 4.636 0 1 EJAF CC[C@H]1OCCC[C@@H]1c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 586909866 FVPGAMMVVCBNTC-JOYOIKCWSA-N 332.753 4.908 0 1 EJAF Cc1ccc(SCc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c(C)c1 586963276 GQVRNTJHYJFAEY-UHFFFAOYSA-N 348.374 4.794 0 1 EJAF c1ccc(C[C@H]2N[C@@H](c3nc4cc5ccccc5cc4[nH]3)CS2)cc1 587042321 RYDQMTCWDZOINC-UXHICEINSA-N 345.471 4.662 0 1 EJAF Clc1ccc(-n2cccc2)cc1-c1nc2ccnc(Cl)c2[nH]1 587050847 RIQSGJVYCUVEJU-UHFFFAOYSA-N 329.190 4.722 0 1 EJAF Oc1ccc2[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc2c1 587065424 ZROFGAPGLNLQFJ-UHFFFAOYSA-N 340.766 4.761 0 1 EJAF CC(C)(C)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354117 MYWOZNWSMBLEEW-XLIONFOSSA-N 328.383 4.695 0 1 EJAF COc1cc2c3c(c1)O[C@]1(c4ccccc4CC[C@@H]1C(C)C)[C@@H](C2)C3=O 587447178 MSOFUENALODGLY-HFJQGTKSSA-N 348.442 4.557 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc(Cl)ccc1OC)CC2=O 587460965 IBXPUVBDTZRTTR-SFHVURJKSA-N 346.810 4.713 0 1 EJAF Cc1cc(C)cc(OCc2nc3cc(Br)c(F)cc3[nH]2)c1 587564626 NCWXBVKLVTWRGK-UHFFFAOYSA-N 349.203 4.660 0 1 EJAF Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1 587602086 ITIXWUOAGDOPBO-DENIHFKCSA-N 346.382 4.712 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(C)(C)C)N1 587812122 IHLLFLAFWQQREU-HWPZZCPQSA-N 328.269 4.774 0 1 EJAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2cc(Cl)cc(F)c2[nH]1 587927450 QVTVIJRWQNMLGR-GFCCVEGCSA-N 348.805 4.915 0 1 EJAF CC[C@@H](C)c1nc2cc(OCC(C)C)c(Br)cc2[nH]1 587956601 UEFWICWQTLABQK-SNVBAGLBSA-N 325.250 4.874 0 1 EJAF CC[C@]1(c2ccc(C)s2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962636729 SVPYLCFYHYBYBK-RNODOKPDSA-N 345.508 4.604 0 1 EJAF Cc1cc(C)cc([C@@H](O)c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)c1 61930308 YWLXUSWHDXKDPO-QGZVFWFLSA-N 346.352 4.794 0 3 EJAF CCN(C(=O)[C@@H](C)[C@@H](O)c1ccc2ccccc2c1)c1ccccc1 203466923 GBWKRSIPDHUROL-HRAATJIYSA-N 333.431 4.562 0 3 EJAF Cc1ccc(-c2c(C(=O)O)n(CC(C)C)c(=O)c3ccccc23)cc1C 6916990 HSXXPHXUMMYFOZ-UHFFFAOYSA-N 349.430 4.640 0 1 EJAF O=C(O)CCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1 13729693 RROZGFXJPKGMTE-UHFFFAOYSA-N 333.387 4.659 0 1 EJAF Fc1ccc2c(c1)S[C@H](Cn1ccnc1)[C@@H]2OCc1ccsc1 13775771 RHGKIGYCKIEYHG-IAGOWNOFSA-N 346.452 4.516 0 1 EJAF Nc1cccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)c1 14979837 RUDYVULGBMMUDG-UHFFFAOYSA-N 349.434 4.695 0 1 EJAF O=C(/C=C/c1ccc(-c2ccccc2)cc1)Nc1ccccc1C(=O)O 28021665 AIGCPSYTABFABO-NTCAYCPXSA-N 343.382 4.704 0 1 EJAF CC[C@H](c1ccc(Cl)c(Cl)c1)n1c(C(=O)OC)c[nH]c1=S 28336560 YHOSYQYEHFHXEX-LLVKDONJSA-N 345.251 4.638 0 1 EJAF CC[C@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)c(CCCO)c1 29393752 FCXSBYMQTNCZSJ-WOJBJXKFSA-N 328.452 4.710 0 1 EJAF CC[C@H](C)Cn1c(C2CCCCC2)nc2c(NCC3CC3)ncnc21 82181481 RTUMOGRNUMZRIM-AWEZNQCLSA-N 341.503 4.742 0 1 EJAF NCCS[C@](Cc1ccccc1)(c1ccccc1)c1ccc(O)cc1 84653510 CFENRMXBRFSGKL-JOCHJYFZSA-N 349.499 4.570 0 1 EJAF O=C(O)c1[nH]c2ccccc2c1CCCOc1ccc(Cl)cc1 95595080 MDJHWRNTVWUWHW-UHFFFAOYSA-N 329.783 4.531 0 1 EJAF Cn1cc(-c2nc(-c3c[nH]c4ncccc34)cs2)c2cc(F)ccc21 96285045 WUJJTRQJWCRHDQ-UHFFFAOYSA-N 348.406 4.984 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)-c1sccc1C3 586993752 NFLKPTNGPNDZTR-UHFFFAOYSA-N 341.391 4.785 0 1 EJAF Cc1ccc(C)c2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc12 587084445 APOZIEHGXYYWIK-UHFFFAOYSA-N 334.810 4.957 0 1 EJAF Cc1cc2nc(-c3n[nH]c4cc(OC(F)(F)F)ccc34)[nH]c2cc1C 587127231 QBIOANNUAOYWAY-UHFFFAOYSA-N 346.312 4.622 0 1 EJAF CC(C)[C@@H](c1nc2ccccc2[nH]1)N(C)C(=O)OCc1ccccc1 587198474 FVDNTUXNUSXUMS-SFHVURJKSA-N 337.423 4.529 0 1 EJAF O=C1C[C@@H](c2cc3c(F)cccc3[nH]2)Oc2c1ccc1c2CCCC1 587507360 MHYBBOLAIHHBIL-FQEVSTJZSA-N 335.378 4.892 0 1 EJAF O=C1CC2(CC(Oc3ccccc3)C2)Oc2c1ccc1c2CCCC1 587523329 LGOSSPGSASKTQF-UHFFFAOYSA-N 334.415 4.511 0 1 EJAF CCc1nc(C)c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)s1 587533095 UGLPUZQPBBEYSK-FQEVSTJZSA-N 341.476 4.773 0 1 EJAF CC[C@@H]1CCC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587822651 LUKSNGWZLWCBME-NSODJVPESA-N 326.253 4.528 0 1 EJAF COc1ccccc1-c1ccc(-c2nc3cc4c(cc3[nH]2)OCO4)cc1 587930113 CVUANQMRRBWXMX-UHFFFAOYSA-N 344.370 4.634 0 1 EJAF CN(C)C1([C@H]2NCCc3cccc(-c4ccccc4)c32)CCCCC1 962663666 HIQANJCUYYCIIC-QFIPXVFZSA-N 334.507 4.805 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2csc(C(C)C)n2)N1 962957416 TVJGSZYCCFPAMQ-ZUOKHONESA-N 339.508 4.936 0 1 EJAF C[C@@]1(c2cccc3c2CCCC3)c2c(F)cccc2C[C@@H]2CCCN21 963106226 REMGBGIXVJNTNH-FDDCHVKYSA-N 335.466 4.989 0 1 EJAF CC(=O)c1cccc(-c2cnc3ccc(-c4cccc(Cl)c4)nn23)c1 1857604305 HDQGXGMOUGUYML-UHFFFAOYSA-N 347.805 4.919 0 1 EJAF COc1cccc2c1[C@@H](c1ccc3cc(C)cc(O)c3c1)O[C@H]2OC 2356712613 IONCSXLAVBFOHB-NHCUHLMSSA-N 336.387 4.627 0 1 EJAF Cc1cccc(C)c1[C@@H](O)c1nc(-c2ccccc2C(F)(F)F)c[nH]1 61909010 RNODLCGAIZFLOO-QGZVFWFLSA-N 346.352 4.794 0 3 EJAF CN1N=C2c3ccccc3O[C@@H](c3ccccc3)[C@H]2[C@H]1c1ccccc1 6378799 MDSIRHKMGCCZOM-MZYLBHOOSA-N 340.426 4.827 0 1 EJAF Oc1cc2c(cc1OCc1ccccc1)O[C@H]1c3ccccc3OC[C@H]21 6580257 XXLNJJRSTRINLL-VGSWGCGISA-N 346.382 4.581 0 1 EJAF CC(C)=CCc1cc(-c2cc3cc4c(cc3o2)OCO4)c(O)cc1O 15115154 SOYHFIGRYCLZKD-UHFFFAOYSA-N 338.359 4.748 0 1 EJAF biogenic,in-vitro Clc1ccc(O[C@H](c2ccccn2)C2CCNCC2)c(Cl)c1 42922577 FWQBSLOVNYWJFZ-KRWDZBQOSA-N 337.250 4.508 0 1 EJAF CC(C)=CCC/C(C)=C/CNCCN[C@@H]1C2C[C@@H]3C[C@H](C2)CC1(F)C3 45244906 RAUPWPVSBDMACE-OZFDLWRGSA-N 348.550 4.775 0 1 EJAF CCO[C@@H](c1ccc(Cl)cc1)[C@H](SC(C)(C)C)n1cncn1 45364807 INNLDLMYCBNWDN-GJZGRUSLSA-N 339.892 4.740 0 1 EJAF CCOC(=O)c1[nH]c2ccc(Cl)cc2c1[C@H](OC)c1ccccc1 230815487 UZQSAXASEOTAKB-GOSISDBHSA-N 343.810 4.734 0 1 EJAF CCSC[C@@H]([C@H](O)c1ccc(Cl)cc1)n1cnc2ccccc21 473109216 QZUIUICXKAXZNK-ZWKOTPCHSA-N 346.883 4.718 0 1 EJAF Cc1ccc2c3c(cc(-c4cscn4)nc13)-c1ccccc1C2=O 587100885 BBCRGOKDICUARL-UHFFFAOYSA-N 328.396 4.878 0 1 EJAF Fc1cccc([C@H]2C[C@@H]2c2nc3cc(Cl)c(Cl)nc3[nH]2)c1F 587152489 OLDMODNMPODISB-SFYZADRCSA-N 340.160 4.814 0 1 EJAF COc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1CN1CCCC1 587212082 LEEKYIGTVAVJLW-UHFFFAOYSA-N 344.458 4.605 0 1 EJAF O=C(c1cc(C(F)(F)F)cnc1Cl)c1coc2ccccc12 587280972 LOKNDIKEFQZZHQ-UHFFFAOYSA-N 325.673 4.731 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1ccc(-c4ccccc4)cc1)[C@@H](C2)C3=O 587445083 HSWUUCWPGDCNMA-WMZHIEFXSA-N 342.394 4.851 0 1 EJAF CCCOc1cccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c1 587483295 QAHTYLKINDWHMM-HXUWFJFHSA-N 340.419 4.840 0 1 EJAF CC1=COc2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587531733 LRNGTALDCVZAEV-JOCHJYFZSA-N 332.399 4.722 0 1 EJAF N[C@H](N=O)c1ccc2nc(/C=C/c3cccc4ccccc34)[nH]c2c1 587969049 PSAXQHURBALEDA-WAEYIKQSSA-N 328.375 4.610 0 1 EJAF COc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1 1772644621 WNPXUBYCMRHXGU-UHFFFAOYSA-N 346.354 4.639 0 1 EJAF NC(=O)CCCCCCc1ccc(CCCc2ccccc2)s1 26943576 OANMCFQJZWJXEL-UHFFFAOYSA-N 329.509 4.902 0 1 EJAF O=C(Nc1cc(Cl)ccc1O)Oc1cccc(C(F)(F)F)c1 27318898 GWWSXZOKSVLJSV-UHFFFAOYSA-N 331.677 4.675 0 1 EJAF C[C@]12CC[C@@H]3[C@@H](CC=C4C=C(C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2C#N 28004501 DWZPHDYKVGFQNC-TZGXILGRSA-N 325.452 4.710 0 1 EJAF Cc1noc(C)c1[C@@H](O[C@@H]1CCCN(C)C1)c1ccc(C(C)C)cc1 28250112 VCYLWBPWOZUHDF-CTNGQTDRSA-N 342.483 4.615 0 1 EJAF CN1[C@H]2CC[C@@H]1CC(N[C@@H](c1ccccc1)c1ccc(Cl)cc1)C2 28530498 NIYGPRSVPKAIKA-VTHDOGFWSA-N 340.898 4.644 0 1 EJAF OCc1cc(Cl)c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)c1 29412751 IBKNCICTPYFSCZ-UHFFFAOYSA-N 326.779 4.578 0 1 EJAF CCCN(Cc1coc(-c2ccc(C(F)(F)F)cc2)n1)CC1CC1 72185405 FUSMFUKBXFCZFG-UHFFFAOYSA-N 338.373 4.982 0 1 EJAF O=C(c1cnc2ccccn12)N1c2ccccc2Sc2ccccc21 95587222 YJOAXGVIRKQPDZ-UHFFFAOYSA-N 343.411 4.777 0 1 EJAF CC1=CC[C@@H]2[C@@H](O[C@H](c3ccc(Cl)c(Cl)c3)OC2(C)C)[C@@H]1O 96933450 JKAQTXYRWCPSQI-MPESAESLSA-N 343.250 4.513 0 1 EJAF O=C(O)c1cc(-c2ccccc2)nc2cc(Nc3ccncc3)ccc12 103292391 DGCYLAFWNROFDV-UHFFFAOYSA-N 341.370 4.739 0 1 EJAF CC1=CC[C@H]2C(C)(C)[C@@H](OC=O)CC[C@]2(C)[C@H]1CC[C@H](C)CCO 238757380 MCKJEXLKJSUILM-QLAGNHFFSA-N 336.516 4.735 0 1 EJAF OCc1ccccc1-c1cccc(-c2nc3cc(F)c(F)cc3[nH]2)c1 586895179 SMSYIFBPALRVQN-UHFFFAOYSA-N 336.341 4.667 0 1 EJAF FC(F)(F)c1ccc2ncc(-c3nc4c(Cl)ccnc4[nH]3)cc2c1 587111803 HSMXZNDGQSMXSC-UHFFFAOYSA-N 348.715 4.845 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(-c3ccc(C)o3)c1)O2 587413945 UKSFJEMJXQUARR-FQEVSTJZSA-N 333.387 4.852 0 1 EJAF CCCc1c(O)ccc2c1O[C@](c1ccc(C)cc1)(C1CC1)CC2=O 587490782 UTIYDFBSAQJNEM-JOCHJYFZSA-N 336.431 4.924 0 1 EJAF CCC[C@@H]1CCC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587603043 KSGSUMVZENIGBW-CFCCAZDESA-N 338.403 4.693 0 1 EJAF N[C@H](N=O)c1ccc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c2c1 587960321 ADVDRFJJWPDCMR-OAQYLSRUSA-N 342.402 4.544 0 1 EJAF Clc1cccc(CNc2ccn3nc(-c4cccs4)cc3n2)c1 61896745 NBWBPWGUQDTIEB-UHFFFAOYSA-N 340.839 4.723 0 3 EJAF COc1cc2c(c3c1OC(C)(C)C=C3)O[C@@H](c1ccccc1)CC2=O 14618769 NNVQEIPRIPRHHU-QGZVFWFLSA-N 336.387 4.586 0 1 EJAF biogenic CNC1CCC2(CC1)O[C@@H](c1ccc(Cl)cc1)c1ccccc12 27709275 FFKRFBSZJMHBQD-AJPWXKBRSA-N 327.855 4.817 0 1 EJAF CC(C)CN1C(=O)CS[C@@H]1c1ccncc1-c1ccc(Cl)cc1 28819654 DTKYESXNFVBQJL-GOSISDBHSA-N 346.883 4.632 0 1 EJAF Cc1onc(-c2ccccc2F)c1C(=O)N(C)c1ccc(Cl)cc1 45373942 STBSXERDMGVYJH-UHFFFAOYSA-N 344.773 4.719 0 1 EJAF CC(=O)Oc1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CO 64454229 BNZJGBGPSWQEAU-FDFHNCONSA-N 344.495 4.738 0 1 EJAF CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)ccc2[nH]ncc12 64503978 BDKLBVUOSJBBMO-UHFFFAOYSA-N 344.361 4.559 0 1 EJAF N=C(NCCCCCCCCCCCCNC(=N)C1CC1)C1CC1 64549348 ZVDSGWGKOWCDFI-UHFFFAOYSA-N 334.552 4.841 0 1 EJAF O=Cc1cn(Cc2ccc(Cl)cc2)c2cc(Br)ccc12 71318338 FHEVRHUSJZMCEV-UHFFFAOYSA-N 348.627 4.918 0 1 EJAF Clc1ccc(COc2ccc([C@@H](C3CC3)n3cncn3)cc2)cc1 96938134 JLBGDUJKRSAHMV-LJQANCHMSA-N 339.826 4.510 0 1 EJAF C[C@@H](Sc1nc2c3ccccc3nc-2c(O)n1C)c1ccccc1 100705203 YDDOKSFSNRBJEY-GFCCVEGCSA-N 335.432 4.632 0 1 EJAF S=C1NC(c2ccc(Cl)cc2)=C[C@@H](c2ccc(Cl)cc2)N1 103184469 DCAPSROEOUXUID-AWEZNQCLSA-N 335.259 4.553 0 1 EJAF CCc1ccc2nc(-c3cccc(-c4ccccc4CO)c3)[nH]c2c1 586894897 GANBHPKUOIYAPF-UHFFFAOYSA-N 328.415 4.952 0 1 EJAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1 587164599 XKKDSYMAWQOAPV-HNNXBMFYSA-N 338.213 4.660 0 1 EJAF C[C@@]1(c2c(F)cccc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587505146 KRCYPTDASJUAPA-FQEVSTJZSA-N 328.358 4.724 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CCCCCC2)N1 587820377 ZZWBUSKCBFOBDD-PXAZEXFGSA-N 338.264 4.838 0 1 EJAF CN(C)C(=O)c1ccc2nc(/C=C\c3cccc4ccccc34)[nH]c2c1 587968727 OSBPXTJZURKDBL-QBFSEMIESA-N 341.414 4.588 0 1 EJAF COc1ccc(Cl)c2c1CCN[C@H]2C(C)(C)CCc1ccccn1 963260060 VUXBAHYFBNCJDM-LJQANCHMSA-N 344.886 4.589 0 1 EJAF Cc1ccc2nc(NC(=O)CCc3ccc(C(C)(C)C)cc3)[nH]c2c1 1527230354 FFBHEBGBXVWCML-UHFFFAOYSA-N 335.451 4.740 0 1 EJAF CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(=CC(=O)O)C(=O)O 2356294075 JJZXZBHVKDHJKT-FCNFAXOHSA-N 334.456 4.661 0 1 EJAF COC(=O)[C@@H]1CCO[C@]2(C)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1 2356406749 GCGSGSJNQHXBKG-LKDYQKJYSA-N 336.516 4.977 0 1 EJAF Fc1ccc(-c2ccc(OCC3CCN(CC4CC4)CC3)cc2)cc1 13730057 NSAGPFMSGUVVAX-UHFFFAOYSA-N 339.454 4.994 0 1 EJAF Cc1c2c(cc3c(C(F)(F)F)cc(=O)n(C)c13)[C@@H](C)CC(C)(C)N2 13778365 DAAOORPBZJXDTF-VIFPVBQESA-N 338.373 4.563 0 1 EJAF COc1cc2c(cc1OC)-c1cc3ccc(C(F)(F)F)cc3n1CC2 45289197 VHAMNCRQAZUAOH-UHFFFAOYSA-N 347.336 4.900 0 1 EJAF Fc1ccc(-n2cc(-c3nc4cc(Cl)ccc4o3)cn2)cc1F 58575345 KZQUOWIUXSHGGK-UHFFFAOYSA-N 331.709 4.612 0 1 EJAF Oc1cccc([C@@]23CCC[C@@H](C2)N(C/C=C/c2ccccc2)CC3)c1 66074010 ZWHGAGOYWHEALB-DDXHDORGSA-N 333.475 4.992 0 1 EJAF CC(=O)N1N=C(c2ccc(C)cc2)O[C@@H]1c1ccc(Cl)cc1Cl 72178784 JKWAACBSAWKXEA-QGZVFWFLSA-N 349.217 4.541 0 1 EJAF COc1cccc(Nc2nccc3c2cc(-c2ccccc2)n3C)c1 82083784 MEUFDPPCMFCBNX-UHFFFAOYSA-N 329.403 4.993 0 1 EJAF Cc1cccc(C)c1Nc1nnc([C@H](O)c2cccc(Cl)c2)s1 82083880 BNLIFMYMSCJAQS-OAHLLOKOSA-N 345.855 4.634 0 1 EJAF Cc1cccc([C@@H](O[C@@H]2C[C@@H]3CC[C@H](C2)N3C)c2ccc(F)cc2)c1 103270923 SGOBSDZEJZRANP-CBPXPLCBSA-N 339.454 4.865 0 1 EJAF Clc1c(-c2nc3cccc(Cl)c3[nH]2)ccnc1Br 587005392 GVSSLNHHKXRCPU-UHFFFAOYSA-N 343.011 4.694 0 1 EJAF FC(F)(F)c1cccnc1-c1nc2cc(Cl)cc(Cl)c2[nH]1 587109167 UIGWOXSOCVBPBY-UHFFFAOYSA-N 332.112 4.951 0 1 EJAF CC(=O)C[C@@H]1CCCc2c1nc1cccc3c1c2-c1ccccc1C3=O 587206437 DARKCNLVOANLOU-AWEZNQCLSA-N 341.410 4.845 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2CC[C@@]1(C)C2(C)C 587484654 TYVVPWBJHBIEIE-ZEWGMFERSA-N 328.452 4.895 0 1 EJAF CCCn1c(-n2nc3cc2Oc2ccc(F)cc2-3)nc2ccccc21 587874597 GAKVNVMVPXCHAL-UHFFFAOYSA-N 334.354 4.544 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2cc(C)c(Cl)cc2[nH]1 587931006 QQJAQHWJDAWIBS-BFUOFWGJSA-N 326.827 4.979 0 1 EJAF Cc1cc2c(cc1F)[C@](Cc1ccccc1)(c1ccccc1)NCC2 962295234 CLTHFPFPSAQISH-QHCPKHFHSA-N 331.434 4.766 0 1 EJAF CO[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C=C[C@H]4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@@]21C 2356376782 ZENCMQGYUPYBII-DPZUCKTFSA-N 331.544 4.784 0 1 EJAF CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]([C@@H](C)N)[C@@]4(C)CC[C@@H]32)C1 2356452341 MTTRNPRLWQGKCB-PMDRVGQRSA-N 330.560 4.501 0 1 EJAF C[C@H]1C[C@@H](C)C[C@H]2[C@H](C)Oc3c(-c4ccc(O)cc4)cnc(O)c3[C@@H]12 2356728423 JKHFIPJZPCQUBU-SVOGYFCCSA-N 339.435 4.707 0 1 EJAF COc1cc2nccc(Oc3cc(C)ccc3C(C)=O)c2cc1OC 40980233 WGAWETXMZDEXHC-UHFFFAOYSA-N 337.375 4.555 0 1 EJAF CC[C@H]1CN[C@H](CC)CN1CCCn1c2ccccc2c2ccccc21 45230836 VKRFYDSJKXDOFH-MOPGFXCFSA-N 349.522 4.647 0 1 EJAF COc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)cc1N 95591654 JOUOQIKRZYCJDJ-UHFFFAOYSA-N 348.427 4.721 0 1 EJAF CC(=O)C[C@@H](C)CCc1ccc(Oc2cnc(OC(C)C)nc2)cc1 96167502 ICHHRNXQVWWSJK-HNNXBMFYSA-N 342.439 4.604 0 1 EJAF CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)[C@@H]2C1 100736924 KLEWHGJJTJIPNR-TZIWHRDSSA-N 344.499 4.783 0 1 EJAF CN[C@@H]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[C@H](c2ccccc2)C1 584636503 WHSFJJAVNLAHGJ-KNQAVFIVSA-N 347.506 4.710 0 1 EJAF CCc1ccc2nc(-c3ccccc3OCc3cscn3)[nH]c2c1 587029139 IPJCUFCDCHXTER-UHFFFAOYSA-N 335.432 4.828 0 1 EJAF Clc1cc2ccc(-c3nc4cnc5ccccc5c4[nH]3)cc2cn1 587084724 FQLJZVOOYRECGS-UHFFFAOYSA-N 330.778 4.980 0 1 EJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@H](OC)C3)c1 587365112 HWXYINHKWJXWBX-QGZVFWFLSA-N 331.371 4.900 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C(=O)C3CCCC3)cc1)O2 587406875 WQBGGBCIGJJWKQ-HXUWFJFHSA-N 349.430 4.657 0 1 EJAF Cc1[nH]c2ccc(O)cc2c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587528407 YZQCJTDGEGTVHU-FQEVSTJZSA-N 347.414 4.767 0 1 EJAF Cc1oc2c(c1C)[C@@]1(CCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587532709 NCMQGLHHZQKLLJ-JOCHJYFZSA-N 336.431 4.972 0 1 EJAF CCCc1c(-c2ccc(Cl)cc2)[nH]c2ccc(S(C)(=O)=O)cc12 587649618 RHWLINIJVPLZOP-UHFFFAOYSA-N 347.867 4.844 0 1 EJAF C[C@H]1CC(C)(C)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587824095 UDGVOJAPADYLIP-RVPKQNPDSA-N 340.280 4.774 0 1 EJAF O=C1O[C@H](c2ccc(F)cc2)CN1Cc1ccc(Cl)cc1Cl 1772598681 VMQZAJINZSNMES-HNNXBMFYSA-N 340.181 4.826 0 1 EJAF COc1ccc(Cn2cc(CNc3cccnc3)c3ccccc32)cc1 1772647884 AUXBPYCGVFCXGN-UHFFFAOYSA-N 343.430 4.705 0 1 EJAF CC=Cc1cc(OC)c2c(c1)[C@@H](C)[C@H](Cc1ccc3c(c1)OCO3)O2 2356385643 TVUKAZBHCZRCLV-ACJLOTCBSA-N 338.403 4.564 0 1 EJAF C[C@H]1CC(c2ccccc2)=NN(C(=O)c2ccc(Cl)c(Cl)c2)C1 3801663 OOAVTSRCEHYJGU-LBPRGKRZSA-N 347.245 4.880 0 1 EJAF CC1=CC[C@@H]2[C@H](C1)c1c(O)cc(C/C=C/CCCO)cc1OC2(C)C 27754142 LBRCUDFCBIVPRM-UKZKYTFVSA-N 342.479 4.874 0 1 EJAF Cc1ccc(SCCCN2CCN(c3cccc(C)c3)CC2)cc1 28886896 KNASCEYYXYYGCJ-UHFFFAOYSA-N 340.536 4.608 0 1 EJAF Cc1c/c(=N\C(=O)Nc2ccc(Cl)cc2Cl)c2ccccc2[nH]1 35049767 SZPJCVSCONGCGU-UHFFFAOYSA-N 346.217 4.916 0 1 EJAF Cc1ccc2c(c1)CN(CCc1cccc3ccccc13)C(=S)N2 45368530 IEDPQJWPOWEUPX-UHFFFAOYSA-N 332.472 4.903 0 1 EJAF FC(F)(F)c1ccc2nc([C@@H]3CCN(C4CCCCC4)C3)[nH]c2c1 51076733 QHKQYFIJBOOTJW-GFCCVEGCSA-N 337.389 4.704 0 1 EJAF biogenic COC(=O)c1ccc(-c2nc(-c3cccc(Cl)c3)cs2)cc1 59612122 UWNPUZXCJPXGOF-UHFFFAOYSA-N 329.808 4.917 0 1 EJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(C)C[C@]12C 95581576 DVHMLMORMAGUGX-FZCMBLEOSA-N 330.512 4.905 0 1 EJAF CC[C@@H](Oc1ccccc1Cl)c1nc2cc(C(=O)O)c(F)cc2[nH]1 587061165 BUCDAFUSGZAWSQ-CQSZACIVSA-N 348.761 4.584 0 1 EJAF Cc1ccc2c3c(cc(-c4ccns4)nc13)-c1ccccc1C2=O 587101552 HUSYRDRZRCIDTP-UHFFFAOYSA-N 328.396 4.878 0 1 EJAF CC(=O)C[C@H]1CCCc2c1nc1cccc3c1c2-c1ccccc1C3=O 587206443 DARKCNLVOANLOU-CQSZACIVSA-N 341.410 4.845 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(C)sc1C)CC2=O 587489293 CDWAYMVGJDECHR-LJQANCHMSA-N 330.449 4.904 0 1 EJAF CCc1cc(OC)ccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587522655 GPTXUNXKNBYMHL-OAQYLSRUSA-N 336.431 4.843 0 1 EJAF COc1ccc(-c2[nH]c3cc(Cl)c(F)cc3c2CN(C)C)cc1 587630007 CZHWNIOCLBWBEA-UHFFFAOYSA-N 332.806 4.698 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@]12CCCc1cc(OC)ccc12 963236909 YEYFSTLWLBUUND-HXOBKFHXSA-N 335.491 4.932 0 1 EJAF COC(=O)C=C(C)CC[C@@]1(C)[C@@H]2CCC=C(CO)[C@@]2(C)CC[C@H]1C 2356432656 IAPLVECSZQBYTP-XRULBBBTSA-N 334.500 4.657 0 1 EJAF CNc1cc(Cl)cc(Cl)c1Oc1ccccc1CC(=O)OC 26391545 JLMAHLBVJYGOIL-UHFFFAOYSA-N 340.206 4.543 0 1 EJAF CC[C@H](C(=O)Nc1ccc(CCCC(=O)O)cc1)C1CCCCC1 26572818 CRNNQACKBNUWTH-SFHVURJKSA-N 331.456 4.639 0 1 EJAF C[C@H](CCC(=O)O)Cc1ccc(OCc2ccc3ccccc3n2)cc1 26675533 SKSJZDXAOCSVRB-MRXNPFEDSA-N 349.430 4.857 0 1 EJAF COC(=O)C[C@H](C)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 36378582 GOECIRGMYVJNBS-BPERIUBUSA-N 338.532 4.959 0 1 EJAF COc1cccc([C@@]23CCCN(CCc4ccccc4)[C@H](CC2)C3)c1 101805278 IFOCHSMKAYVGBL-GGAORHGYSA-N 335.491 4.824 0 1 EJAF C[C@H](C(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C 253915782 NPBNRBWMDNZEBN-VKWOPGMMSA-N 346.511 4.647 0 1 EJAF Cc1cc(F)c2nc(-c3cc(-c4cccc(Cl)c4)[nH]n3)[nH]c2c1 587068749 YCSGIDDMWVQXAY-UHFFFAOYSA-N 326.762 4.721 0 1 EJAF Cc1cc(F)c2nc(-c3ccc(-c4ccc(Cl)nn4)cc3)[nH]c2c1 587084741 FYXPGOMUNWZOHS-UHFFFAOYSA-N 338.773 4.788 0 1 EJAF CSc1ccc2nc(-c3ccc(Br)cc3F)[nH]c2c1 587142850 NVFSJBIINGGZOY-UHFFFAOYSA-N 337.217 4.853 0 1 EJAF CCCc1ccc(OCC)c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587397728 ARMKEIUUNFGAID-FQEVSTJZSA-N 339.435 4.635 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c(C)sc3ccccc13)O2 587414852 WMJJRZVWJHULML-HXUWFJFHSA-N 337.444 4.981 0 1 EJAF CCCCC[C@@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446198 UZWCBXONRNFSRC-GCJKJVERSA-N 336.431 4.918 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(Cc1ccccc1Cl)CC2=O 587460888 HJKDFXHFSXXLAO-HXUWFJFHSA-N 344.838 4.965 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1c(F)cccc1CC)CC2=O 587468547 YDESHPXAGATPRO-GOSISDBHSA-N 328.383 4.753 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc(C)cc(C)c1OC)CC2=O 587485013 XVMFRZZYFMCCAJ-IBGZPJMESA-N 340.419 4.677 0 1 EJAF Cc1cccc(OCc2nc3cc(Br)cc(C)c3[nH]2)c1C 587563417 DPCPMSPBIKWLMY-UHFFFAOYSA-N 345.240 4.830 0 1 EJAF C[C@H]1CC[C@]2(C[C@H]1C)N[C@H](C)Cc1ccc(F)c(Br)c12 587822114 IQRQPLQHFNTZLC-SHFDMQKMSA-N 340.280 4.774 0 1 EJAF CC[C@H](C)c1nc2cc(OCC(C)C)c(Br)cc2[nH]1 587956600 UEFWICWQTLABQK-JTQLQIEISA-N 325.250 4.874 0 1 EJAF CCOC(=O)c1ccc2nc(/C=C(\CC)c3ccc(C)cc3)[nH]c2c1 587967636 PPLRJSVCIMBRHY-FYWRMAATSA-N 334.419 4.999 0 1 EJAF CN1CCC(c2ccc(CN(C)Cc3ccc(Cl)cc3)cc2)CC1 653805764 IFDGQFUYOOYEGE-UHFFFAOYSA-N 342.914 4.781 0 1 EJAF O=C1O[C@@H](c2ccc(F)cc2)CN1Cc1ccc(Cl)cc1Cl 1772598682 VMQZAJINZSNMES-OAHLLOKOSA-N 340.181 4.826 0 1 EJAF COc1cccc(COc2ccccc2-c2nc3cccnc3o2)c1C 1772623745 UZFOJGJOTSGZIL-UHFFFAOYSA-N 346.386 4.786 0 1 EJAF C[C@@H]1[C@@H](c2ccc3c(c2)COC3)O[C@@H](c2ccc3c(c2)COC3)[C@H]1C 2356377945 QLVTZLGYKYKHCT-GKHNXXNSSA-N 336.431 4.832 0 1 EJAF COC(=O)c1ccc2c(c1)[C@H]([C@H](C)CCC[C@@H](C)CO)CC[C@H]2C 2356679898 LOSQNWNSHBPPKE-KONPQCLYSA-N 332.484 4.889 0 1 EJAF Cc1ccc(C)c([C@@H](O)c2nc(-c3ccc4ccccc4c3)c[nH]2)c1 61897299 QUCJLBLDKFPROA-OAQYLSRUSA-N 328.415 4.928 0 3 EJAF O=c1cc(CCCCCCc2ccc3c(c2)OCO3)[nH]c2ccccc12 14591318 CKZPIJIYEBHURL-UHFFFAOYSA-N 349.430 4.602 0 1 EJAF biogenic CCc1ccccc1C[C@@](C)(Oc1ccc(C(C)C)cc1)C(=O)O 27546526 KRFZFCMMQQLEPU-OAQYLSRUSA-N 326.436 4.837 0 1 EJAF Brc1ccc(Nc2nnc(-c3ccccc3)s2)cc1 28637693 KHPPJQQXXLKEKH-UHFFFAOYSA-N 332.226 4.711 0 1 EJAF Cc1cccc2[nH]c(-c3cc(-c4cccc(Cl)c4)cnc3N)nc12 45201524 BWFKYENDNUQXQT-UHFFFAOYSA-N 334.810 4.836 0 1 EJAF CCN(CCNCc1coc(-c2ccccc2C)n1)c1cccc(C)c1 72183818 SXFUOGYZHNLNBT-UHFFFAOYSA-N 349.478 4.575 0 1 EJAF CC(C)(C)c1ccc(C(=O)Nc2cn3cc(Cl)ccc3n2)cc1 95563127 GGUDNAJEGVAELQ-UHFFFAOYSA-N 327.815 4.538 0 1 EJAF CCO[P@@](=O)(NC1CCCC1)Oc1ccc(C(F)(F)F)cc1 102067567 BGTMGWULFWCKNU-QFIPXVFZSA-N 337.278 4.761 0 1 EJAF c1cc(CN2CC[C@H](Nc3cccc4cnccc34)C2)cc(C2CC2)c1 114334087 ZOHRKOKZKGNCNH-NRFANRHFSA-N 343.474 4.799 0 1 EJAF CN[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)NC)CC[C@@H]32)C1 152970228 HOPSETDNZAGIKW-RGEHTICMSA-N 346.603 4.841 0 1 EJAF CCCCNC(=O)OC[C@@]12CO[C@H](CCC)[C@@H](C(C)=C[C@@H]1C)[C@@H]2C 503967843 FGCOUMUUNRBVMZ-JNIAIEOXSA-N 337.504 4.546 0 1 EJAF biogenic Cc1cc(-c2nc3c(O)cccc3[nH]2)ccc1-c1ccc(C(=O)O)cc1 586881824 YNSBTINUBCQDKO-UHFFFAOYSA-N 344.370 4.609 0 1 EJAF Fc1cc(Br)cc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12 586883483 KISWFIAPFQZROS-WOLPVMLTSA-N 349.247 4.932 0 1 EJAF Cc1ccc2c(ccc3nc([C@@H]4C[C@@]45CCc4ccccc45)[nH]c32)n1 586893507 ZQZYYKANKGHRFS-HTAPYJJXSA-N 325.415 4.791 0 1 EJAF COc1ccc2nc(Cc3sc(-c4ccccc4)nc3C)[nH]c2c1 587012949 VSNMNYITFHUWGF-UHFFFAOYSA-N 335.432 4.594 0 1 EJAF O=C1CCc2cc3nc(-c4cccc(-c5ccsc5)c4)[nH]c3cc2N1 587027204 QXFPXQFQFOODMS-UHFFFAOYSA-N 345.427 4.843 0 1 EJAF CC(C)(C)c1ccc2[nH]c(C(=O)Nc3ccccc3Cl)nc2c1 587060934 WWOLSSHKXXLIKJ-UHFFFAOYSA-N 327.815 4.766 0 1 EJAF COc1ccc(-c2nc3cnc4ccccc4c3[nH]2)c(C(F)(F)F)c1 587097152 FTNBVXWSWHFQIP-UHFFFAOYSA-N 343.308 4.806 0 1 EJAF C[C@@H]1CCCN(c2ccc(N)c(-c3cc4c5c(cccc5n3)CC4)c2)C1 587213045 SQMQTKJGEQDLMT-OAHLLOKOSA-N 343.474 4.819 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCc1ccccc1)(C(C)(C)C)O2 587403479 NACYXZKWNSKZFX-QFIPXVFZSA-N 337.463 4.960 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2CC[C@H]1C(C)C 587407885 LPSZTPZOTPKFLC-JTSKRJEESA-N 335.447 4.656 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cccc(-n3cccc3)c1)CC2=O 587470517 KQOWZPXEHAXXBN-NRFANRHFSA-N 347.414 4.842 0 1 EJAF C[C@@]1(c2ccc(Cl)cc2N)CC(=O)c2ccc3c(c2O1)CCCC3 587500648 MVGBEHXJPWBOMC-FQEVSTJZSA-N 341.838 4.682 0 1 EJAF CCN(CC)c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1 587506168 OAEPPZHYFLYWAH-LJQANCHMSA-N 339.435 4.711 0 1 EJAF O=C1C[C@@H](c2ccc3cnccc3c2)Oc2c1ccc1c2CCCC1 587516785 ZSKPBSBFDGIXJX-NRFANRHFSA-N 329.399 4.820 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2C[C@H]3CC[C@H]2C3)N1 587823588 QGBMBYAUFQLGIF-WQFLNUHSSA-N 338.264 4.600 0 1 EJAF Cc1ccc(F)c(NC(=S)n2nc3cc2Oc2ccc(F)cc2-3)c1 587874413 ZJMMPBXVUIQNHR-UHFFFAOYSA-N 343.358 4.488 0 1 EJAF COc1ccc(CCCc2nc3cc(Cl)cc(F)c3[nH]2)c(OC)c1 587928271 AILLPMUGMFOMJM-UHFFFAOYSA-N 348.805 4.548 0 1 EJAF CCN(CC)CCC[C@H](C)Nc1nc2cc(Cl)ccc2cc1F 653703221 TUOQAAIJBQQSEV-ZDUSSCGKSA-N 337.870 4.950 0 1 EJAF CC(C)c1ccccc1[C@@H]1SCC(=O)Nc2ncc(Cl)cc21 653782521 TUIBJXGWBXNGHT-INIZCTEOSA-N 332.856 4.633 0 1 EJAF CC(C)c1nn(C)c2c1[C@H](c1cccc(-c3ccsc3)c1)NCC2 962918949 ODYUFAKSXXWJGG-FQEVSTJZSA-N 337.492 4.507 0 1 EJAF Cc1ccccc1[C@@]1(C(F)(F)F)c2ccc(F)cc2C[C@@H]2CCCN21 963100667 IQVCDNVSCHJTGK-LPHOPBHVSA-N 349.371 4.961 0 1 EJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@]2(Cc1ccccc1F)C1CC1 963106711 KEYUQOGBRQBBLW-UGKGYDQZSA-N 339.429 4.833 0 1 EJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2CCc1ccc(Cl)cc1 963586935 WXULQUDEZSJDHE-DYVFJYSZSA-N 345.870 4.565 0 1 EJAF Cn1ccc2cc(-c3cn4c(-c5cccc(F)c5)cnc4cn3)ccc21 1857615649 UYKZUMPXTUXECY-UHFFFAOYSA-N 342.377 4.694 0 1 EJAF CC(=CCOC(=O)CC(C)C)CCC=C(C)COC(=O)CC(C)C 2356374898 JEJKMYCLMRJPPT-UHFFFAOYSA-N 338.488 4.838 0 1 EJAF Cc1cccc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)c1 412526 ROAINMKXFVJCDP-UHFFFAOYSA-N 349.459 4.546 0 3 EJAF O=C(Nc1ccc2cccnc2c1)c1ccc(-c2cccc(F)c2)nc1 3816929 BCSZELSJMCSWBL-UHFFFAOYSA-N 343.361 4.688 0 1 EJAF CCN1CCC(c2ccccc2)=C(C(=O)OCCC2CCCCC2)C1 13782839 YRIHWSWKYBUXOL-UHFFFAOYSA-N 341.495 4.679 0 1 EJAF O=C(Nc1ccccc1)Nc1nc(-c2ccccn2)cc2ccccc12 13808610 IJXVHHOSRPNGFG-UHFFFAOYSA-N 340.386 4.941 0 1 EJAF in-vivo CC1(C)C(C(=O)c2cn(C[C@@H]3CCCO3)c3ccccc23)C1(C)C 34640220 OAWVBHWINVNAPL-AWEZNQCLSA-N 325.452 4.685 0 1 EJAF COC(=O)[C@H](Oc1ccccc1)c1ccc(Oc2ccccc2)cc1 39242778 WPUSHUWIGWCKBC-HXUWFJFHSA-N 334.371 4.772 0 1 EJAF CSc1ccc(C2=C(c3ccsc3)C(=O)N3CCC[C@H]3C2)cc1 45484023 DFEYQPWREWRCLY-HNNXBMFYSA-N 341.501 4.776 0 1 EJAF CCCCCNc1ncnc2c1nc(-c1ccoc1)n2C[C@@H](C)CC 82186312 IESVNROEHGWERX-AWEZNQCLSA-N 341.459 4.735 0 1 EJAF COc1ccc(Cl)cc1-c1nc2cc(Br)ccc2o1 84739153 IYFRFGVXQNCVSF-UHFFFAOYSA-N 338.588 4.919 0 1 EJAF COc1ccc(-c2cccc(C(=O)N(C)c3cccc(OC)c3)c2)cc1 95580971 KUBOTUUNHLIMPN-UHFFFAOYSA-N 347.414 4.647 0 1 EJAF O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@H]4CCCO4)cc3)c(F)c12 216025284 XANBCDLZBSUHSG-OAHLLOKOSA-N 343.329 4.663 0 1 EJAF C[C@H](CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@H]2CC[C@H]1C)CC(=O)O 257530774 RGUIVLSKJWVPDX-RXUQYVRZSA-N 336.472 4.741 0 1 EJAF endogenous,in-man CCc1ccc(-c2nc(-c3nc4c(Cl)ccnc4[nH]3)cs2)cc1 587015042 CKVQYACHNBHTGJ-UHFFFAOYSA-N 340.839 4.964 0 1 EJAF Fc1cc2[nH]c(Cc3csc(-c4ccco4)n3)nc2cc1Cl 587018016 TUFFQKVUWNCRTM-UHFFFAOYSA-N 333.775 4.663 0 1 EJAF Clc1ccc(-c2nc3nc(Cl)c(Cl)cc3[nH]2)nc1Cl 587084863 VHTKYBKSZPDHCC-UHFFFAOYSA-N 333.993 4.634 0 1 EJAF FC1(c2nc3c(Cl)c(Br)cnc3[nH]2)CCCCC1 587131603 PQYSTODDZAUQDQ-UHFFFAOYSA-N 332.604 4.503 0 1 EJAF COc1cccc(-c2cc(F)cc(-c3nc4c(C)ccnc4[nH]3)c2)c1 587160175 KECUORXHCLLTHR-UHFFFAOYSA-N 333.366 4.748 0 1 EJAF Cc1c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cnn1C(C)C 587516689 DQSJSIOQTDDDNQ-OAQYLSRUSA-N 338.451 4.532 0 1 EJAF Cc1[nH]c2cccc(F)c2c1C(=O)Nc1ccccc1C(F)(F)F 587633412 BGTHRGFCCYDKFV-UHFFFAOYSA-N 336.288 4.887 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@@H](C)C[C@H]2C)N1 587818892 GFIAARKFIXVJTK-RHPZDQPFSA-N 340.280 4.774 0 1 EJAF Clc1[nH]c2c(Br)c(Br)ccc2c1Cl 653873027 YTSGJJRZBJFUES-UHFFFAOYSA-N 343.833 5.000 0 1 EJAF CC[C@H](C)[C@H](CC)[C@]1(C)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962574217 PKUIOPBFSGQBAX-ATUDVECKSA-N 333.516 4.868 0 1 EJAF CCCOc1ccc2[nH]cc([C@H]3NCCc4cc(Cl)ccc43)c2c1 963389500 BBOXMEZHEGURKJ-FQEVSTJZSA-N 340.854 4.845 0 1 EJAF Fc1ccc2c(c1)CC[C@@H](c1nnc(-c3ccc(Cl)cc3)o1)O2 1911570535 FHEYNJSXUXGGRM-HNNXBMFYSA-N 330.746 4.595 0 1 EJAF COC(C)(C)C=CC=C1COc2oc3cccc(C)c3c(=O)c2[C@@H]1C 2356678844 VQUHBOKDZNFRFJ-CQSZACIVSA-N 340.419 4.505 0 1 EJAF CCCCCCC1=NO[C@H](c2ccccc2)[C@H]1C(=O)NCCCC 4213754 HEWIYVZLMDJHIR-RBUKOAKNSA-N 330.472 4.617 0 1 EJAF CCC[C@@H](c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1 22941608 HJBNEXUPHCOXDH-UFYCRDLUSA-N 328.887 4.956 0 1 EJAF Cc1ccc(C(=O)[C@H]2[C@@H]3CC[C@H](C[C@H]2c2ccc(C)cc2)N3C)cc1 36176994 BFSSCUMAEUQXSV-CLAROIROSA-N 333.475 4.753 0 1 EJAF Cc1nn(-c2ccccc2)c2cc(N[C@@H](C)c3ccccc3)ncc12 40918055 DJNPBANWRKSHQM-HNNXBMFYSA-N 328.419 4.902 0 1 EJAF CC[C@H](C)Cn1c(C(C)C)nc2c(NCc3cccs3)ncnc21 82178888 HAPDGVDJJDXCJK-ZDUSSCGKSA-N 343.500 4.669 0 1 EJAF C/C(C(=O)O)=C(C)\C(N)=C\CCCCCCCCCCCC(=O)O 238749059 JMVNDTIUDCAHOT-MWPXPLBMSA-N 339.476 4.626 0 1 EJAF O[C@H]1C[C@@]2(N3CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 299806104 IGMABIWVOAZCKV-QOXFPCGXSA-N 347.502 4.563 0 1 EJAF CC(C)[C@]1(C)Cc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586989517 AIUBJYAPRFXKAQ-QHCPKHFHSA-N 343.426 4.913 0 1 EJAF Fc1cnc(Cl)c2[nH]c(-c3ncsc3-c3ccccc3)nc12 587027717 HPJNQAKUXYWYOX-UHFFFAOYSA-N 330.775 4.541 0 1 EJAF Oc1ccc2scc(-c3nc4c(F)c(F)c(F)c(F)c4[nH]3)c2c1 587033553 XDUZKFPFBHULBF-UHFFFAOYSA-N 338.285 4.707 0 1 EJAF C[C@H](c1nc2ccnc(Cl)c2[nH]1)c1ccccc1C(F)(F)F 587097584 LMKGFJFSPSGRRO-QMMMGPOBSA-N 325.721 4.782 0 1 EJAF COc1ccccc1Nc1ccccc1-c1nc2c(C)ccnc2[nH]1 587241239 YETFVWYFLHUNJK-UHFFFAOYSA-N 330.391 4.686 0 1 EJAF COc1ccc(CC(=O)c2coc3ccc(Cl)cc23)cc1OC 587275444 ABACLZSJQLIUAY-UHFFFAOYSA-N 330.767 4.529 0 1 EJAF COc1cc2c3c(c1)O[C@]1(c4ccccc4CC[C@H]1C(C)C)[C@@H](C2)C3=O 587447180 MSOFUENALODGLY-WCAVRKLYSA-N 348.442 4.557 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1cccc3[nH]ccc13)CC2=O 587482761 JFRQINOFFCCDEC-NRFANRHFSA-N 335.403 4.707 0 1 EJAF CCCC[C@]1(c2ccccn2)CC(=O)c2ccc(O)c(CCC)c2O1 587484853 GQAYHNZRVULFIK-OAQYLSRUSA-N 339.435 4.791 0 1 EJAF COc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1Cl 587505835 LUXILAMYHZIRLL-SFHVURJKSA-N 342.822 4.934 0 1 EJAF Fc1ccc(-c2csc(-c3cnn(-c4ccccc4)c3)n2)cc1F 587922558 QCXUPRGLIURLAW-UHFFFAOYSA-N 339.370 4.941 0 1 EJAF CC[C@@H](C)Oc1snc2cc(-c3ccc(OC)c(OC)c3)cnc12 653771335 OJHRMTDMXHQPQR-LLVKDONJSA-N 344.436 4.553 0 1 EJAF Cc1c2n(c3ccccc13)C[C@H](C)O[C@H]2c1cc(=O)c2ccccc2o1 653822872 ZMHZPSLUYOGYFD-XMHCIUCPSA-N 345.398 4.564 0 1 EJAF COc1ccc2c(c1OC)[C@H]([C@H]1CCC(C)=C(C)C1)N(C)[C@H](C)C2 962641498 SJMMZHXPFJBSOR-SYNHAJSKSA-N 329.484 4.758 0 1 EJAF O=C(c1ccc(-c2ccc(F)cc2F)s1)c1cccc(O)c1F 1772590770 SUEISJJCGKNMTK-UHFFFAOYSA-N 334.318 4.769 0 1 EJAF COc1ccc(/C=C/CN(C)Cc2coc3ccccc23)cc1F 1772601827 XZPACWXWKPDZRY-AATRIKPKSA-N 325.383 4.726 0 1 EJAF Oc1ccc(Cl)cc1-c1nc(-c2ccc(C(F)(F)F)cc2)n[nH]1 1857598723 UNDCFFFHQLZHMR-UHFFFAOYSA-N 339.704 4.517 0 1 EJAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2C(=O)c3oc(C)c(C)c3C[C@]2(C)[C@H]1C 2356523370 PLTDSFJXYWTYFF-UWBHQEEUSA-N 344.451 4.566 0 1 EJAF Cc1cccc([C@H](O)c2nc(-c3ccc(C(F)(F)F)cc3)c[nH]2)c1C 61902871 LGADMSDCWHGXHO-KRWDZBQOSA-N 346.352 4.794 0 3 EJAF Clc1ccc([C@H](OCCn2ccnc2)c2ccccc2)c(Cl)c1 5974697 DAXBRLKIQPNXLQ-GOSISDBHSA-N 347.245 4.996 0 1 EJAF CC(=O)OC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3[C@@H](O)C[C@@H]21 13302290 KAXMIYHTLHCMHE-LNRXMEIDSA-N 344.495 4.874 0 1 EJAF biogenic CC(=O)Oc1cc([C@]2(C)CC[C@@H]3C[C@@]32C)c(Br)cc1C 13416278 GXVCGMDUNXZCMZ-DQYPLSBCSA-N 337.257 4.761 0 1 EJAF biogenic c1ccc2c(CCCCNCCOc3cccc4[nH]ccc34)c[nH]c2c1 13581108 UIXPCYZWBFDFKV-UHFFFAOYSA-N 347.462 4.641 0 1 EJAF CSc1ccc(C(=O)c2cc([C@H](C)C(=O)O)cc3ccoc23)cc1 26395316 KFANFGYMOPZSEK-NSHDSACASA-N 340.400 4.574 0 1 EJAF CC(C)[C@@H](c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 28520497 RLLAQGUARIWLLV-INIZCTEOSA-N 344.810 4.789 0 1 EJAF Cc1cccc(-c2ccc3ncnc(N(C)Cc4ccco4)c3c2)c1 36380638 UYXANAYBNNDBJZ-UHFFFAOYSA-N 329.403 4.835 0 1 EJAF CCCN1CCc2c([nH]c3ccc(Cl)cc23)[C@H]1c1cccc(O)c1 49802866 WCTKDNLFFHJUBH-HXUWFJFHSA-N 340.854 4.884 0 1 EJAF CCOc1ccc(-c2cc(N[C@H](C)CCc3ccccc3)ncn2)cc1 82161899 RFJGPBQVBJQKRJ-QGZVFWFLSA-N 347.462 4.976 0 1 EJAF CC[C@@H](C)C(=O)c1c(O)cc2c3c1OC(C)(C)[C@@H]1CC[C@@](C)(C[C@H]31)O2 95572485 FUOLYAMVOGPERE-NJKWTTEGSA-N 344.451 4.827 0 1 EJAF CC1=C(C(=O)O)C[C@@H]2[C@@](C)(CC[C@H](C)CC(=O)O)[C@H](C)CC[C@@]12C 95910834 BXKYVIXFZNEZFP-LKHQYBHASA-N 336.472 4.741 0 1 EJAF biogenic,in-vitro CCCCCCOC[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O 100829715 LFIVXSJETLCCML-LWJVKQMYSA-N 338.488 4.578 0 1 EJAF COC(=O)c1ccc2c(c1)[C@H]([C@@H](C)CCC[C@H](C)CO)CC[C@H]2C 238751271 LOSQNWNSHBPPKE-CUSZFKRNSA-N 332.484 4.889 0 1 EJAF FC(F)(F)Oc1ccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2c1 586883935 DSURHSZDOFMLAH-RDTXWAMCSA-N 344.336 4.833 0 1 EJAF COc1cc2nc([C@H](C)CC(=O)c3ccc(Cl)cc3)[nH]c2cc1F 587070748 WFZKIPWYKZOEMT-SNVBAGLBSA-N 346.789 4.741 0 1 EJAF NC(=O)Nc1cccc(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)c1 587242660 XEMIZFHWMNXANQ-UHFFFAOYSA-N 344.374 4.513 0 1 EJAF C[C@H]1Cc2cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)ccc2N1C 587516894 GBRQOVITWVFNLV-FPTDNZKUSA-N 347.458 4.653 0 1 EJAF Cc1c(-c2cnccn2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587627543 BJZMZECJWPFHQE-UHFFFAOYSA-N 345.246 4.971 0 1 EJAF CCOC(=O)c1c(-c2ccc(F)c(Cl)c2)[nH]c2cc(F)ccc12 587634076 AHIZFINABSPPNY-UHFFFAOYSA-N 335.737 4.943 0 1 EJAF CCOc1ccccc1OCc1nc2ccc(C(F)(F)F)cc2[nH]1 587780610 VRZJXBWFZDOWBZ-UHFFFAOYSA-N 336.313 4.559 0 1 EJAF CCC1=C[C@]2(CCC1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587817037 HLQNCHZSYSXCIV-GTNSWQLSSA-N 338.264 4.838 0 1 EJAF CC[C@@H]1CCC[C@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587817530 LQSPIIJJWRRJPA-PSTGCABASA-N 340.280 4.918 0 1 EJAF COc1cccc2cc3c(nc12)[C@@](CC(C)C)(C(C)(C)C)NCC3 963027872 ANRFLCOQEUOSJC-NRFANRHFSA-N 326.484 4.677 0 1 EJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2CCc1ccc(Cl)cc1 963586939 WXULQUDEZSJDHE-SUMWQHHRSA-N 345.870 4.565 0 1 EJAF O=C(CCN1CCC(Cc2ccccc2)CC1)c1c[nH]c2ccccc12 1772575939 HMEQRVSBDSDWGT-UHFFFAOYSA-N 346.474 4.695 0 1 EJAF Cc1ccccc1C[C@H]1COC(=O)[C@@H]1Cc1ccc(Cl)c(Cl)c1 1772630612 HWTIDSCNMLXBIK-JKSUJKDBSA-N 349.257 4.876 0 1 EJAF CN(c1ccccc1)c1nnc([C@@H](O)c2ccc3ccccc3c2)s1 1857617910 NFBODPRASASBMJ-SFHVURJKSA-N 347.443 4.541 0 1 EJAF O=C(c1ccccc1Cl)c1occc1-c1ccc2c(c1)OCO2 1857652675 WJQVTSRMRWGQDJ-UHFFFAOYSA-N 326.735 4.560 0 1 EJAF Cc1ccc2c(C(=O)O)c(O)c(-c3ccc(Cl)cc3)nc2c1C 28604530 BVCMDMYFMGSYTP-UHFFFAOYSA-N 327.767 4.576 0 1 EJAF COc1ccc2c(c1)Sc1ccccc1N2C[C@H]1CCCN(C)C1 28821644 CNRIXYDXYSOWJI-HNNXBMFYSA-N 340.492 4.640 0 1 EJAF Cc1cc2cc(NC(=O)Nc3ccnc4ccccc34)ccc2n1C 29554009 WFPQOQLMQFSECW-UHFFFAOYSA-N 330.391 4.679 0 1 EJAF Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)[C@@H](O)C2 66259792 ZXBLCNVRMBODRP-INIZCTEOSA-N 340.854 4.904 0 1 EJAF C[C@H]1CC[C@H]2C(=CCC[C@@]2(C)C(=O)O)[C@@]1(C)CC[C@@H](C)CC(=O)O 85828544 RGUIVLSKJWVPDX-CJRNAPGESA-N 336.472 4.741 0 1 EJAF in-man CC(C)=CCC/C(C)=C/COCC(=O)NC1C2CC3CC(C2)CC1C3 169347386 PZDOPJQLGSJMDX-FRKPEAEDSA-N 345.527 4.637 0 1 EJAF COc1cc(/C=C\c2cccc(OC)c2SC)cc(OC)c1OC 205336529 SEWKTTFWWAUTLP-KTKRTIGZSA-N 346.448 4.613 0 1 EJAF Cc1nc(-c2c[nH]cc2-c2nc3ccc4ncccc4c3[nH]2)cs1 587020415 AKXUWXGGAKFROJ-UHFFFAOYSA-N 331.404 4.538 0 1 EJAF N[C@@H](Cc1ccccc1Cl)c1nc2cc(Cl)c(Cl)cc2[nH]1 587058782 JBYOBGZBBACIQF-LBPRGKRZSA-N 340.641 4.766 0 1 EJAF Cc1cc(C)c2[nH]c(-c3cc(Br)c(F)cc3F)nc2c1 587136978 ZXYNRLAJJBQBRJ-UHFFFAOYSA-N 337.167 4.887 0 1 EJAF COc1ccc(NC(C)(C)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1 587201366 LGJXIEBJHCQJIC-UHFFFAOYSA-N 349.356 4.938 0 1 EJAF COc1c(F)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1F 587504279 IRYWZTCVMVUDPI-SFHVURJKSA-N 344.357 4.559 0 1 EJAF O=C1C[C@]2(CCC[C@@H]2c2cccnc2)Oc2c1ccc1c2CCCC1 587515793 RKBMQMKZGMFEJC-KNQAVFIVSA-N 333.431 4.632 0 1 EJAF CCOC(=O)Cc1[nH]c2cc(F)ccc2c1-c1ccccc1Cl 587632709 IROWOWQYRGWSSV-UHFFFAOYSA-N 331.774 4.733 0 1 EJAF CCC(CC)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587814572 UKBQFGMQQOFCPG-QFYYESIMSA-N 328.269 4.774 0 1 EJAF COc1ccc([C@@H]2Nc3ccccc3C(=O)N2C2CCCCC2)cc1 483895 LXTHSKYCMOLNLE-HXUWFJFHSA-N 336.435 4.594 0 3 EJAF CC[C@@]1(c2cc(F)cc(F)c2)Oc2ccccc2-n2cccc2C1=O 5846287 XOTGYWLVTZICLR-FQEVSTJZSA-N 339.341 4.636 0 1 EJAF CCCCSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1 13556492 DSOGJOORAVXKBX-UHFFFAOYSA-N 343.279 4.560 0 1 EJAF CCCN(CCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 13560038 RQQYRSNTFLXYMH-UHFFFAOYSA-N 348.446 4.666 0 1 EJAF COc1ccnc(Nc2ccc(Cl)c(Oc3cccc(C)c3)c2)n1 35010636 GWOJBMAIXFKMGO-UHFFFAOYSA-N 341.798 4.983 0 1 EJAF CO[C@@H](CC(=O)CCc1ccccc1)Cc1ccc2ccccc2c1 40943439 MYYGJYWNQBAJPO-HSZRJFAPSA-N 332.443 4.989 0 1 EJAF c1csc(-c2ccc3c(c2)C[C@H](NCc2c[nH]c4cnccc24)C3)c1 45193636 OGDCFCFXAFYPGX-GOSISDBHSA-N 345.471 4.548 0 1 EJAF O=c1cc(Nc2ccc(Br)cc2)cc(-c2ccccc2)o1 71296420 PDDBYWYTLZYRTH-UHFFFAOYSA-N 342.192 4.813 0 1 EJAF Cc1ccc(CNCc2coc(-c3ccc(Cl)cc3Cl)n2)o1 72180291 QQZBYCQNLCTBJI-UHFFFAOYSA-N 337.206 4.840 0 1 EJAF CCOc1ccccc1-c1nc(CNCCC2=CCCCC2)co1 72184011 MMHTXUDTQKYXQT-UHFFFAOYSA-N 326.440 4.720 0 1 EJAF CN1[C@@H]2CC[C@@H]1[C@@H](Cc1ccc(F)cc1)C[C@H]2Cc1ccc(F)cc1 101031851 OFWHAWFSGDUVFQ-GMQQQROESA-N 341.445 4.849 0 1 EJAF CCCCCCc1c(C(=O)CCCC(=O)O)c2ccccc2n1C 103270868 DTTKEYULZWZNSU-UHFFFAOYSA-N 329.440 4.739 0 1 EJAF CCCn1c(COc2ccc(C(=O)OCC)cc2)cc2ccccc21 103286755 SSFRMLLGCWBNAS-UHFFFAOYSA-N 337.419 4.807 0 1 EJAF CN(Cc1ccc(C(=O)c2ccc(O)c(F)c2)cc1)C1CCCCC1 169307929 XYGIZEXATAHOJZ-UHFFFAOYSA-N 341.426 4.527 0 1 EJAF O=C(Nc1cc2ccc(-c3ccc4[nH]ccc4c3)cc2cn1)C1CC1 169699939 IAWCJAHPKZLXGZ-UHFFFAOYSA-N 327.387 4.732 0 1 EJAF Cc1nc(-c2c[nH]cc2-c2nc3cc(Cl)c(F)cc3[nH]2)cs1 587022242 WIQIEUZALHLBCZ-UHFFFAOYSA-N 332.791 4.782 0 1 EJAF CC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)cc(F)c3[nH]2)c1 587049898 JJEMHEDEPWOJNK-UHFFFAOYSA-N 338.169 4.634 0 1 EJAF Fc1cnc2nc(-c3ccc(COc4ccccc4Cl)o3)[nH]c2c1 587064242 GFIUUJKSBSCJHT-UHFFFAOYSA-N 343.745 4.589 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(F)cc1OCC)CC2=O 587465197 AWKFSQQFBVITDR-LJQANCHMSA-N 344.382 4.589 0 1 EJAF C[C@@H]1CC(C)(C)[C@@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587602470 HZNGEBFZVSDEHU-PJUBBZNESA-N 338.403 4.549 0 1 EJAF O=C(c1ccccn1)c1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12 587629568 BXYFJXZZFFXBTG-UHFFFAOYSA-N 342.679 4.605 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(C)c(CN3C(=O)c4ccccc4C3=O)c2c1 587641506 GTNMFWVUWNKDAN-CYBMUJFWSA-N 346.430 4.786 0 1 EJAF CCC[C@H](C)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813505 OEGLONIPRCTWBW-XMZIXOGTSA-N 328.269 4.774 0 1 EJAF Cc1ccsc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587841424 BFTXBEYDSPEERL-OTYXRUKQSA-N 340.261 4.582 0 1 EJAF CC(C)CCC[C@@H](C)NC(=S)n1nc2cc1Oc1ccc(F)cc1-2 587876930 XDGNASYAABHEKK-GFCCVEGCSA-N 347.459 4.732 0 1 EJAF Cc1cc2nc(C(F)(F)F)cc(Nc3ccc4ccccc4c3)n2n1 1772579617 LUPGSANXHAFTPT-UHFFFAOYSA-N 342.324 4.953 0 1 EJAF COC(=O)C=C(C)CCC1=C(C)CC[C@@H]2[C@](C)(CO)CCC[C@@]12C 2356557715 YYLJSKQAPWXRJT-GIVPXCGWSA-N 334.500 4.801 0 1 EJAF COc1cccc(-c2ccc3ncnc(NCc4ccccc4)c3c2)c1 4267111 BGCGOPOCCSBTAD-UHFFFAOYSA-N 341.414 4.918 0 1 EJAF O=S1(=O)c2ccccc2Oc2cccc(Sc3ccccc3)c21 26254412 NNTGRTUPIAKARI-UHFFFAOYSA-N 340.425 4.776 0 1 EJAF CCC1CCN(c2ccc(N)cc2C(=O)c2ccc(Cl)cc2)CC1 29321577 WMHDITGRJLZRJF-UHFFFAOYSA-N 342.870 4.780 0 1 EJAF COc1c(C)cnc(CC[C@@]2(C)Sc3ccccc3N2C)c1C 29560241 RKBYYJMVDGNSAT-LJQANCHMSA-N 328.481 4.598 0 1 EJAF Fc1ccccc1CNc1cc(-c2ccc(C(F)(F)F)cc2)ncn1 82162016 UVXAWADMJSNSOD-UHFFFAOYSA-N 347.315 4.914 0 1 EJAF O[C@]1(C(F)(F)F)c2ccccc2-c2ccc(-c3ccncc3)cc21 144710322 IPNJSGCRTMVTMN-GOSISDBHSA-N 327.305 4.527 0 1 EJAF CN[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]24CN(C)[C@@H](C)[C@H]2CC[C@H]34)C1 255262800 ROMMFYOMFNJWDB-CHJWFZPASA-N 344.587 4.547 0 1 EJAF Cc1ccc2c(ccc3nc(-c4cncc(C(F)(F)F)c4)[nH]c32)n1 587115642 TYOSGRLVMPWWAO-UHFFFAOYSA-N 328.297 4.500 0 1 EJAF C[C@H](c1ccc(N(C)C)cc1)c1nc2cccc(OC(F)(F)F)c2[nH]1 587196651 WYXPBPJTBFMVAO-LLVKDONJSA-N 349.356 4.679 0 1 EJAF CCc1ccc2nc(C(C)(C)C(C)(C)NC(=O)OC(C)(C)C)[nH]c2c1 587201797 VIPQPTIZDKINDQ-UHFFFAOYSA-N 345.487 4.706 0 1 EJAF COc1ccc2nc(-c3cccc(Nc4ccc(O)cc4)c3)[nH]c2c1 587242218 JLHCGKQKUBQWOO-UHFFFAOYSA-N 331.375 4.688 0 1 EJAF Cc1[nH]c2c(C)cc(Cl)cc2c1C(O)(C(F)(F)F)C(F)(F)F 587624284 JRKOBHWQFDESSC-UHFFFAOYSA-N 345.670 4.750 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC[C@H]2C)N1 587822386 KEMMMKZFEKUTIF-GLKRBJQHSA-N 326.253 4.528 0 1 EJAF Cc1cc2c(cc1F)[C@](C)(COc1ccc(C(C)(C)C)cc1)NCC2 962301825 SHFQKJIJDHRTHA-QFIPXVFZSA-N 341.470 4.872 0 1 EJAF CCCN1[C@H](c2cnc(C(F)(F)F)nc2C)c2ccccc2C[C@H]1C 963233664 UVIXRUFZXRCNPJ-PXAZEXFGSA-N 349.400 4.550 0 1 EJAF Fc1ccc2sc(-c3nc4cc(Br)ccc4[nH]3)nc2c1 1772652054 YXQYSHUORLSJBK-UHFFFAOYSA-N 348.200 4.741 0 1 EJAF CC(C)[C@@H](N)c1csc(NC(=O)Nc2ccccc2C(C)(C)C)n1 61926769 KOYCNAVLCJMBIH-OAHLLOKOSA-N 346.500 4.740 0 3 EJAF CCCCCCC1=NO[C@H](c2ccccc2)[C@@H]1C(=O)NCCCC 4213750 HEWIYVZLMDJHIR-RTBURBONSA-N 330.472 4.617 0 1 EJAF FC(F)(F)c1ccccc1-c1ccc2ncnc(NC3CC3)c2c1 4265571 LHRSUCAWLOWXIM-UHFFFAOYSA-N 329.325 4.890 0 1 EJAF CC(=O)c1ccc(C2=C(c3ccc(O)cc3)Cc3cc(O)ccc32)cc1 13673488 HMDBQCJZLHHNQM-UHFFFAOYSA-N 342.394 4.816 0 1 EJAF CCC(=O)N(c1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N(C)C 28235061 OHAAXOABTJKDOB-HZPDHXFCSA-N 343.298 4.609 0 1 EJAF O=C(Nc1sc(-c2ccccc2)nc1-c1ccccc1)C(F)(F)F 35965997 IIFWRVPGNJBBAB-UHFFFAOYSA-N 348.349 4.978 0 1 EJAF Cc1ccc2c(c1C)CN(C(=O)N1CCCCC1)C[C@@H]2c1ccccc1 40565092 KUGKOIMYNZUUIP-JOCHJYFZSA-N 348.490 4.857 0 1 EJAF O=C(O)[C@H](Cc1c(Cl)cccc1Cl)Oc1ccc(Cl)cc1 40827953 RUMGVSAOQDEXFS-AWEZNQCLSA-N 345.609 4.722 0 1 EJAF Clc1ccc(Cn2ccc3nc(-c4ccccc4)nc-3c2)s1 100065403 LOVSDELBEIUHLX-UHFFFAOYSA-N 325.824 4.813 0 1 EJAF CCCn1cc(-c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)cn1 167501518 UWBVVTDWSQDHMB-UHFFFAOYSA-N 346.434 4.508 0 1 EJAF O=C(c1ccc(O)cc1)c1nc2ccccc2cc1-c1ccc(O)cc1 169312347 MZLATXVIPPBUMD-UHFFFAOYSA-N 341.366 4.544 0 1 EJAF Oc1ccc2scc(-c3nc4cc(C(F)(F)F)ncc4[nH]3)c2c1 587033492 WGBWFEBSXIPFPM-UHFFFAOYSA-N 335.310 4.564 0 1 EJAF Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2cc(Cl)ccc2[nH]1 587147957 VWRXRTABEYCMFQ-UHFFFAOYSA-N 344.752 4.562 0 1 EJAF C[C@H](Oc1ccc(F)cc1)c1nc2ccc(OC(F)(F)F)cc2[nH]1 587168349 GTZKVTDFPLSKKV-VIFPVBQESA-N 340.276 4.741 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](CCc1ccccc1)(CC(C)C)O2 587403998 SPYAVDBFZZGNRK-QFIPXVFZSA-N 337.463 4.960 0 1 EJAF COc1cc(Cl)ccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587505283 ZNILUZAEMXBRBX-IBGZPJMESA-N 342.822 4.934 0 1 EJAF Cc1cc2c(cc1C)[C@]1(CCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587536509 UZEUGSUMYJBCRI-QHCPKHFHSA-N 348.442 4.825 0 1 EJAF Cc1cccc2c1OCCC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587536570 VQGHRVRBKZBLJP-QHCPKHFHSA-N 348.442 4.907 0 1 EJAF O=Nc1c(-c2ccccc2)[nH]c2c1c(Br)cc1n[nH]cc12 587623519 USEKKEJSLOUQPX-UHFFFAOYSA-N 341.168 4.872 0 1 EJAF Cc1c(C2CCN(C(=O)OC(C)(C)C)CC2)[nH]c2cc(F)ccc12 587636654 BMQSDGUFINEXBF-UHFFFAOYSA-N 332.419 4.730 0 1 EJAF Cc1ccccc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815028 JOXFOGPBZWNPBV-SGTLLEGYSA-N 348.259 4.694 0 1 EJAF C[C@@H]1CC(C)(C)[C@@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587818854 FVNBOGVNTPVCPV-AGKHESDQSA-N 340.280 4.774 0 1 EJAF COc1cccc(C2(c3nc4ccc(F)c(F)c4[nH]3)CCCC2)c1 587931415 OXHIUCSVYSMPOJ-UHFFFAOYSA-N 328.362 4.710 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1ccncc1Br 963226954 IWRFUIBLXUGCSK-SCLBCKFNSA-N 345.284 4.590 0 1 EJAF C[C@@](O)(c1cccc(F)c1)c1nc(-c2cc3ccccc3o2)cs1 61929423 TVVBMPVJZYCYKF-LJQANCHMSA-N 339.391 4.951 0 3 EJAF CCN1CCC/C1=C1/C(=O)N(c2cccc(Cl)c2)c2ccccc21 39613738 VDXAFZUNXRJNLQ-HNENSFHCSA-N 338.838 4.845 0 1 EJAF Oc1ccc(CCCCCCCC[C@@H](O)c2c(O)cccc2O)cc1 40422357 NPECRGHPSAVCMJ-GOSISDBHSA-N 344.451 4.810 0 1 EJAF biogenic CCCC(CCC)C(=O)NCc1ccc2c(cnn2-c2ccccc2)c1 43061962 DQTXURLZUXWASR-UHFFFAOYSA-N 349.478 4.858 0 1 EJAF Cc1ccc(Nc2cc(Oc3c(C)cc(C)cc3C)c(=O)[nH]n2)cc1 95603533 PXGNAVJNZFEVEA-UHFFFAOYSA-N 335.407 4.539 0 1 EJAF Clc1ccc(COC2(c3ccc(Cl)c(Cl)c3)CNC2)cc1 96924125 BQJMYAXKOKUSMG-UHFFFAOYSA-N 342.653 4.662 0 1 EJAF Cc1ccc(-c2nn(CNc3cccc(C)c3C)c(=S)o2)cc1 103230756 HVQCIMTWPZXFSI-UHFFFAOYSA-N 325.437 4.867 0 1 EJAF O=C(Nc1ccc(CC[C@@H]2CCCNC2)cc1)c1ccc(Cl)cc1 117718204 ISUWQAGJDHWBDZ-INIZCTEOSA-N 342.870 4.525 0 1 EJAF CN[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 153041583 UOLLMADBRITCTM-MLQIOEHVSA-N 331.544 4.822 0 1 EJAF C[C@H]1[C@H]2Cc3ccc(O)c(Cl)c3[C@@]1(C)CCN2Cc1ccccc1 169338558 JSDXTXZRFYDVPE-OXTHUFEASA-N 341.882 4.770 0 1 EJAF COc1cc2nc(-c3ccccc3-c3ccc(O)cc3)[nH]c2cc1OC 586897996 DKBLBWTUVXMLIZ-UHFFFAOYSA-N 346.386 4.620 0 1 EJAF C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc(F)c(F)cc2[nH]1 587068906 FRVDVTUJKHHKPV-VIFPVBQESA-N 334.753 4.871 0 1 EJAF CC(C)Oc1ccc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1 587079872 IAUWNMZKIVZCFR-QGZVFWFLSA-N 328.799 4.680 0 1 EJAF Cc1ccc2c3c(c4c(nc13)-c1ncccc1CC4)-c1ccccc1C2=O 587097079 OTEDTVSKMFFCJP-UHFFFAOYSA-N 348.405 4.915 0 1 EJAF COc1ccc2c(c1)C[C@@H](c1nc3cc(Cl)c(F)c(F)c3[nH]1)CC2 587937014 FVBKGCAWAVGGGN-JTQLQIEISA-N 348.780 4.776 0 1 EJAF c1ccc2sc(-c3ccc(-n4nnc5ccccc54)cc3)nc2c1 653863936 CTGSJOWYIKCALO-UHFFFAOYSA-N 328.400 4.697 0 1 EJAF COc1cccc2cc3c(nc12)[C@]1(CCCCC12CCCC2)NCC3 963054486 HICOLXBFCZYNPW-QFIPXVFZSA-N 336.479 4.719 0 1 EJAF Oc1cccc(C2C[C@H]3CC[C@H](C2)N3CCCOc2ccccc2)c1 1772596982 WOWHHQWBSOFGPY-WOJBJXKFSA-N 337.463 4.572 0 1 EJAF Cc1ccc(C(c2ccc(C)cc2)[S@](=O)Cc2cncs2)cc1 1857546221 XQKZXULTJKQITC-HSZRJFAPSA-N 341.501 4.798 0 1 EJAF CC(C)N(C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)C(C)C 13560042 XXJCDCRWHKTQGO-UHFFFAOYSA-N 348.446 4.663 0 1 EJAF COCOc1cc(-c2ccccc2)ccc1-c1ccc(C(=O)OC)cc1 13603822 MMXMKJMDSKKTJR-UHFFFAOYSA-N 348.398 4.790 0 1 EJAF CC(=O)Oc1cc(C)ccc1[C@]1(C)CC[C@H](C)/C1=C\Br 14560156 VYLWBTALJKKMTN-WPXLOKBTSA-N 337.257 4.887 0 1 EJAF Cc1ccc2cc3cc(C(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)oc3nc2c1 20209542 XRSUPQBRKDXAKI-JJRVBVJISA-N 336.435 4.844 0 1 EJAF Cc1oc(-c2ccccc2)nc1CCCCCCOC(C)(C)C(=O)O 29126100 VHJXSWUPBIHUER-UHFFFAOYSA-N 345.439 4.633 0 1 EJAF CCC(=O)C(CCCCCCOc1ccc(OC)cc1)C(=O)CC 32138810 QAFRZMLZDAPVGI-UHFFFAOYSA-N 334.456 4.599 0 1 EJAF CC(C)(C)n1nc(Cc2ccc3ccccc3c2)c2ccccc2c1=O 40762713 ACIVXYUHQCDWHU-UHFFFAOYSA-N 342.442 4.896 0 1 EJAF CC1=CC2=NC[C@H](C(=O)c3ccc4cc(C)ccc4c3)CN2C(C)=C1 43009830 RGTRSBQTZKBVSB-FQEVSTJZSA-N 330.431 4.525 0 1 EJAF C[C@H](CCc1ccccc1)Nc1cc(Oc2ccccc2F)ncn1 82067654 FRIFLRLJETZLHQ-OAHLLOKOSA-N 337.398 4.841 0 1 EJAF CC[C@@H](C)Cn1c(C2CCCCC2)nc2c(NCC(C)C)ncnc21 82177995 RUVXKFQETBCLLV-OAHLLOKOSA-N 343.519 4.988 0 1 EJAF CC[C@]1(C(=O)N[C@H](C)c2ccc(Cl)s2)[C@@H](C)C1(Cl)Cl 169318709 FGFAVOCPUNMYNU-DNSOKLHBSA-N 340.703 4.799 0 1 EJAF FC(F)(F)Oc1cccc2nc(CNc3ccccc3Cl)[nH]c12 587061449 GXMHCLRJFRBRJL-UHFFFAOYSA-N 341.720 4.727 0 1 EJAF Cc1ccnc2[nH]c(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)nc12 587067478 CCXZIDKQSUFRLU-UHFFFAOYSA-N 349.821 4.746 0 1 EJAF CC(C)[C@@H]1CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587352131 IIAUYQMGDBYHKC-FBBABVLZSA-N 340.394 4.695 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cccc(OC(C)C)c1)CC2=O 587478763 BPQJDIVMEBZOMR-FQEVSTJZSA-N 340.419 4.838 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccccc1SC)CC2=O 587493582 SKVWVIRKOOEUFJ-KRWDZBQOSA-N 328.433 4.773 0 1 EJAF CC1=C[C@]2(C[C@H](C)C1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587818658 SCJCLHLARGZBPN-BWACUDIHSA-N 338.264 4.694 0 1 EJAF Clc1nccc2nc(Cc3ccccc3Oc3ccccc3)[nH]c12 587949486 UVDBVDYPOYTWSC-UHFFFAOYSA-N 335.794 4.994 0 1 EJAF O=C(O)c1cc(O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1 1857763700 KXCZWPBLAFRHPX-UHFFFAOYSA-N 332.277 4.929 0 1 EJAF CO[C@@H]1CC=C(C)C[C@H]2C=C(CCC(C(C)C)=CC=C1C)C(=O)O2 2356527979 NDOJFBJQGLEMIG-VQTJNVASSA-N 330.468 4.902 0 1 EJAF COC(=O)C1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC(C)=CCO 2356675399 UKHYAHGVSGTPMD-UEXGIBASSA-N 334.500 4.657 0 1 EJAF COc1ccc2c(c1)O[C@@H](c1ccccc1)[C@@H](c1ccccc1)C2=O 1611230 SNLGVKZKFXEDMG-UNMCSNQZSA-N 330.383 4.795 0 1 EJAF CCCNC(=O)c1ccc(N2C[C@H](C)Sc3ccccc32)s1 15733616 AZPDHDPLHYDWFN-LBPRGKRZSA-N 332.494 4.520 0 1 EJAF C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3/C(=C/C[C@H]3CCC[C@H](C)N3C)[C@@H]12 28360330 SVFAJETUQHWCFK-BUFPSGLVSA-N 345.527 4.564 0 1 EJAF FC(F)(F)c1cc(CC[C@@H]2CCCNC2)cc(C(F)(F)F)c1 29553973 CYLAFHXBOUTAPB-JTQLQIEISA-N 325.296 4.656 0 1 EJAF CCCCCc1ccc(C(=O)Nc2cccc(-c3cnc(N)[nH]3)c2)cc1 49035916 WAVJILIWLYEVNI-UHFFFAOYSA-N 348.450 4.644 0 1 EJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 53293483 ZXKKAGKIVMJTOF-MVSFUWRLSA-N 330.512 4.905 0 1 EJAF Cn1c(-c2ccsc2)cc2c(Nc3ccc4c(c3)OCO4)nccc21 74387069 ZLOCLTUUMNKFGN-UHFFFAOYSA-N 349.415 4.774 0 1 EJAF Cc1cc(N)c2cc(NC(=O)Nc3ccc(C(C)C)cc3)ccc2n1 103236354 HOQLRJLKHSSAKF-UHFFFAOYSA-N 334.423 4.893 0 1 EJAF CO[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]([C@H]5CO5)[C@@]4(C)CC[C@@H]32)C1 299845658 HDJJLEIDMKOAQL-ILMCUKGCSA-N 330.512 4.979 0 1 EJAF CCc1ccc2nc(COc3ccc(Br)cc3C)[nH]c2c1 586981300 OLVJCWHIYDYFRL-UHFFFAOYSA-N 345.240 4.775 0 1 EJAF FC(F)=C(C[C@@H]1CCCN1)c1nc2cc(Cl)cc(Cl)c2[nH]1 587087627 FCZHRZYOLCIHFB-QMMMGPOBSA-N 332.181 4.619 0 1 EJAF Cc1ccc2c(ccc3[nH]c(-c4ccc(OC(F)F)cc4)nc32)n1 587130800 RTVHOPOAIAEIFY-UHFFFAOYSA-N 325.318 4.688 0 1 EJAF Fc1c(Br)cccc1-c1cc2c3c(cccc3n1)CC2 587210027 BCVAQOUNJWYFCK-UHFFFAOYSA-N 328.184 4.902 0 1 EJAF CCCc1c(O)ccc2c1OC1(CC2=O)CC(c2ccc(C)cc2)C1 587480557 LELJUGYGTWWEAF-UHFFFAOYSA-N 336.431 4.935 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cnc(C(C)C)s1)CC2=O 587493305 DNNYQGQCODCZFN-HNNXBMFYSA-N 331.437 4.631 0 1 EJAF CCOc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1F 587503464 HBBPIEUOSKSLTN-IBGZPJMESA-N 340.394 4.810 0 1 EJAF Cn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587513532 BQYJIRIWSJEURA-OAQYLSRUSA-N 331.415 4.764 0 1 EJAF Cc1c(-c2ccc(Cl)c(Cl)c2O)[nH]c2c(C(=O)O)cccc12 587637631 DTCXTUXXLZYJNZ-UHFFFAOYSA-N 336.174 4.854 0 1 EJAF COc1cccc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)c1O 587787855 ZKEIOIMVIPRIOR-UHFFFAOYSA-N 346.386 4.523 0 1 EJAF COc1cccc2cc3c(nc12)[C@@]1(C=C(Cl)CC(C)(C)C1)NCC3 963058439 OOXIUAYJKHFXPS-FQEVSTJZSA-N 342.870 4.527 0 1 EJAF C[C@]1(COCc2ccccc2)NCCc2c(Cl)cc(Cl)cc21 963103953 HCZCVCLCCACZDS-GOSISDBHSA-N 336.262 4.571 0 1 EJAF CC(=O)Oc1ccc(Cl)cc1/C=C/c1ccc2cccc(O)c2n1 1857558784 CAGMIILEXGLIBG-RMKNXTFCSA-N 339.778 4.690 0 1 EJAF CC(=O)Oc1cc(C)c(C=O)c(O)c1C/C=C(\C)CCC=C(C)C 1857654882 LYHCQJLNAHLKIV-NTEUORMPSA-N 330.424 4.674 0 1 EJAF CC=C(C)[C@@H]1C(C)=C[C@]2(C)[C@H]1[C@@]2(C)c1oc(OC)c(C)c(=O)c1C 2356388043 OKDKLSPNJQEUHT-UWGQAIRJSA-N 328.452 4.701 0 1 EJAF Cn1c(=O)c2nc(-c3ccc(Cl)cc3Cl)oc2c2ccccc21 424522 LPZYWLRAPLFWCL-UHFFFAOYSA-N 345.185 4.654 0 3 EJAF aggregator O=C1c2cccc(-c3ccc(C(F)(F)F)cc3)c2[C@H]2CC=CCN12 72137975 YAVYKDPEGMPSIY-MRXNPFEDSA-N 329.321 4.829 0 3 EJAF Cc1cc(C)n2c(Nc3c(C)cccc3C)c(-c3cccnc3)nc2n1 95566728 WJCLEWMTNDIJMB-UHFFFAOYSA-N 343.434 4.769 0 3 EJAF CN1C(=O)[C@H]([C@H](Nc2ccccc2)c2ccc(F)cc2)c2ccccc21 206048611 CBQZCPXLKWEJKF-LEWJYISDSA-N 346.405 4.739 0 3 EJAF CCC(=O)Oc1c2c(c(COC(C)=O)c3c(C)coc13)[C@H](C)CCC2 13300423 FOEFVSXAUQBXJF-LLVKDONJSA-N 344.407 4.560 0 1 EJAF biogenic CN1C(=O)/C(=C/c2ccsc2)N=C(c2ccccc2)c2ccccc21 28240854 BLZAGSMIZITJHD-AQTBWJFISA-N 344.439 4.603 0 1 EJAF Brc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21 29235738 OZQPALZNLAIXSQ-SJLPKXTDSA-N 328.253 4.732 0 1 EJAF Cc1cccc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)c1 34335066 LZSXXSURRNAUSS-UHFFFAOYSA-N 348.396 4.567 0 1 EJAF CCOc1cccc(-c2nc(CNC[C@H](C)c3ccccc3)co2)c1 72184866 DYUMXMZVUDSUDZ-INIZCTEOSA-N 336.435 4.634 0 1 EJAF CSc1nn(-c2ccccc2)c2cc(/C=C/[C@H]3CCCNC3)ccc12 169706062 BRLPYAJYFQGJFR-OAGJVSPASA-N 349.503 4.760 0 1 EJAF Clc1cccc2nc(-c3cc4ccc(Br)cn4c3)[nH]c12 587006262 KMXLZKVZMFZRND-UHFFFAOYSA-N 346.615 4.899 0 1 EJAF Fc1cnc2[nH]c(-c3csc(-c4ccc(Cl)cc4)n3)nc2c1 587015776 KSMYFXVCXNVAGA-UHFFFAOYSA-N 330.775 4.541 0 1 EJAF CC(C)Oc1ccc2nc([C@H](C)Oc3ccc(F)c(F)c3)[nH]c2c1 587151865 VAFPXCLYZIWSQM-NSHDSACASA-N 332.350 4.768 0 1 EJAF Cc1cc(F)c2[nH]c(-c3cccc(NC(=O)C(C)(C)C)c3)nc2c1 587242025 NTLQNNIQJJHBSR-UHFFFAOYSA-N 325.387 4.662 0 1 EJAF CCCCC[C@@]1(c2ccc(N)cc2)CC(=O)c2cc(C)cc(N)c2O1 587390095 NVUPYEZMHKVZOW-NRFANRHFSA-N 338.451 4.600 0 1 EJAF CCOc1ccc2ccccc2c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587400115 NOOAYHZMUBLKGK-HXUWFJFHSA-N 347.414 4.836 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc(F)ccc1Cl)CC2=O 587468494 VQCMIOHRYRAJQD-KRWDZBQOSA-N 334.774 4.844 0 1 EJAF O=C1C[C@H](c2cc(Cl)ccc2O)Oc2c1ccc1c2CCCC1 587498278 DUVZYXFYGQIPSH-GOSISDBHSA-N 328.795 4.631 0 1 EJAF Cc1c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cnn1C(C)C 587516688 DQSJSIOQTDDDNQ-NRFANRHFSA-N 338.451 4.532 0 1 EJAF C[C@@]1(c2ccc3[nH]c(O)cc3c2)CC(=O)c2ccc3c(c2O1)CCCC3 587526955 SBSBMHXTKGXARR-QFIPXVFZSA-N 347.414 4.633 0 1 EJAF O=C(O)Cc1c(-c2ccc(F)c(F)c2)[nH]c2ccc(F)c(Cl)c12 587629527 UFOLRVPXURETEY-UHFFFAOYSA-N 339.700 4.533 0 1 EJAF COc1cccc(Cc2nc3ccc(SC(F)(F)F)cc3[nH]2)c1 587929544 BRGQQJSRMSMDHN-UHFFFAOYSA-N 338.354 4.774 0 1 EJAF COc1ccc(C2(c3nc4c(C)nc(C)cc4[nH]3)CC3(CCC3)C2)cc1 587935578 OHNBNNUTEMAIOA-UHFFFAOYSA-N 347.462 4.834 0 1 EJAF COc1cc(OC)c2[nH]c(Cc3ccccc3-c3ccccc3)nc2c1 587959204 MDIAIZAASUYCHQ-UHFFFAOYSA-N 344.414 4.838 0 1 EJAF CSCc1ccc([C@H]2NCCc3c(Cl)cc(Cl)cc32)o1 963109977 PAYOFDBMQOWWBB-HNNXBMFYSA-N 328.264 4.685 0 1 EJAF c1cncc(COc2ccc(-c3cccc(C4CCNCC4)c3)cc2)c1 1772572102 OYRNCPKOVWNOAE-UHFFFAOYSA-N 344.458 4.795 0 1 EJAF O=C(NCCCCc1cccs1)c1cc(F)cc(C(F)(F)F)c1 1772652426 PAXDWZHLXCCRIR-UHFFFAOYSA-N 345.361 4.659 0 1 EJAF Cc1ccc([C@@H]2CC(=O)Oc3cc(C)c(Br)c(C)c32)cc1 13813350 OEEIPGCUPYEPKV-AWEZNQCLSA-N 345.236 4.815 0 3 EJAF CCn1c2ccccc2c2cccc(NC(=O)CCc3ccncc3)c21 13475345 CCUHKMTUURSZNA-UHFFFAOYSA-N 343.430 4.781 0 1 EJAF OC1(c2ccccc2)CCN([C@@H](c2ccccc2)C2CCCC2)CC1 28708112 FGNMLUGWZPUAMP-QFIPXVFZSA-N 335.491 4.902 0 1 EJAF Oc1c(Cl)cccc1-c1n[nH]c(-c2ccc(Cl)c(Cl)c2)n1 29569131 DDXRNMXVXWNMAH-UHFFFAOYSA-N 340.597 4.805 0 1 EJAF O=C(O)[C@@H](Sc1nc2cc(Cl)ccc2s1)c1ccccc1 39342294 RZBXFBBFXGSOEX-ZDUSSCGKSA-N 335.837 4.868 0 1 EJAF COc1cccc([C@H](C)c2c(CCN(C)C)sc3ccccc23)n1 49068849 VVIWSBGDDVESJJ-AWEZNQCLSA-N 340.492 4.561 0 1 EJAF CC1CCC(NC(=O)c2cc3cc(Cl)c(Cl)cc3[nH]2)CC1 103285449 VVNSDHKFMGEPHU-UHFFFAOYSA-N 325.239 4.783 0 1 EJAF CCC(=O)[C@H]1[C@H](c2ccc(-c3ccccc3)cc2)C[C@H]2CC[C@H]1N2C 253635425 LRNCQOVFCDKBFQ-SRUXOGRHSA-N 333.475 4.899 0 1 EJAF Cc1cc(-c2nc3nccc(C)c3[nH]2)ccc1-c1ccc(C(=O)O)cc1 586881943 ZXDQHODUXYSASE-UHFFFAOYSA-N 343.386 4.607 0 1 EJAF Fc1ccc(-c2cnn(Cc3nc4cc5ccccc5cc4[nH]3)c2)cc1 587164821 BXHFZQQTZOVLKP-UHFFFAOYSA-N 342.377 4.767 0 1 EJAF C[C@H](C1CCCC1)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603792 RQGOPIYMCLIQCN-MPKWNAGQSA-N 338.403 4.549 0 1 EJAF COc1ccc(-c2[nH]c3cc(Cl)c(F)cc3c2O)cc1Cl 587628356 LTZHRKGTMFCWEH-UHFFFAOYSA-N 326.154 4.995 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@H]2C(C)(C)C)N1 587822491 KXZUAGZFBMJNEP-TYFHEEPYSA-N 340.280 4.774 0 1 EJAF COc1cc(OC)cc(-c2nc(-c3ccc(F)c(F)c3)cs2)c1 587922000 FVYSKJBOMGVQKN-UHFFFAOYSA-N 333.359 4.773 0 1 EJAF C[C@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N1CC[Si](C)(C)CC1 653768388 XEDGGWQQUKEOKL-MRXNPFEDSA-N 331.576 4.713 0 1 EJAF CC[C@@]1(c2ccsc2C)c2cc(OC)ccc2CCN1C(C)C 962093944 UKGJRNNCKZLENP-HXUWFJFHSA-N 329.509 4.985 0 1 EJAF O=C(/C=C/C=C/c1ccc(OC2CCCC2)cc1)N1CCCCC1 1772606791 MPRCLUISZPRAFV-VNQMDCGWSA-N 325.452 4.590 0 1 EJAF CCCN1CC[C@@](C)(C(=O)Nc2ccccc2Oc2ccccc2)C1 61904374 IWCYMPHGSJJHEB-OAQYLSRUSA-N 338.451 4.539 0 3 EJAF Cc1ccccc1-c1c[nH]c([C@H](O)c2c(C)ccc3ccccc23)n1 61906187 UARITQGVQLOWGV-OAQYLSRUSA-N 328.415 4.928 0 3 EJAF CCOC(=O)c1[nH]c2ccccc2c1Sc1ccc(OC)cc1 13680299 TXRBAGDSTLGUKX-UHFFFAOYSA-N 327.405 4.504 0 1 EJAF CCCCOC[C@H]1CCCC[C@H]1COCCCC(=O)C(F)(F)F 26658225 TYKJXFCGHILGFV-CABCVRRESA-N 338.410 4.538 0 1 EJAF Clc1ccc2c(c1)[C@H]1CCN[C@H](Cc3cccc4ccccc34)[C@H]1N2 26668030 SWAXUOIPNPGYRL-QIJUGHKUSA-N 348.877 4.976 0 1 EJAF O=C1CCS[C@H](c2c(Cl)cccc2Cl)N1Cc1ccco1 40981005 DSELIJRCRNKWIU-OAHLLOKOSA-N 342.247 4.751 0 1 EJAF CO[C@@H]1OC[C@@]2(C)CCC[C@@]13c1cc(O)c(C(C)C)cc1CC[C@@H]23 66102039 UBQQOJDZHPQINO-BQJUDKOJSA-N 330.468 4.509 0 1 EJAF in-vitro Cc1ccc([C@](SCCN)(c2ccccc2)c2cccc(O)c2)cc1 95583950 ZZINFQAUQDZYJA-JOCHJYFZSA-N 349.499 4.684 0 1 EJAF [18F]CCC[C@@H]1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21 101873922 GLHFPIWMJOHIPT-GCSHDQMLSA-N 338.457 4.999 0 1 EJAF Cc1cc(Cl)ccc1Oc1coc(/C=C/c2ccc[nH]2)cc1=O 141806727 NKMLGVMFTQCUEI-AATRIKPKSA-N 327.767 4.892 0 1 EJAF CCOC[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@@H]1N2C 147200362 VCVWXKKWDOJNIT-LOUJCGABSA-N 328.283 4.596 0 1 EJAF in-man COC(=O)C1=CC=C[C@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCc1ccoc1 238754272 HOKLGVKZDXBQKC-ZQYQINFJSA-N 328.452 4.940 0 1 EJAF Cc1ccc2c3c(c4c(nc13)[C@H]1CC[C@@H]4C(=O)C1)-c1ccccc1C2=O 587101754 VOBWSKKSUMHDCO-SWLSCSKDSA-N 339.394 4.688 0 1 EJAF CNc1c(F)cccc1-c1nc2ccc(OCc3ccccc3)cc2[nH]1 587135477 CPFUQGOMVCGCBB-UHFFFAOYSA-N 347.393 4.990 0 1 EJAF Cc1nc2[nH]c(-c3coc4cc(F)ccc34)nc2cc1Br 587174414 JAQPPLQTYNAWDP-UHFFFAOYSA-N 346.159 4.581 0 1 EJAF CCc1c(C2(c3ccccc3)CCNCC2)nc2cccc3c2c1CC3 587213077 YAUUTEUMNCBBMB-UHFFFAOYSA-N 342.486 4.565 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)[nH]c3ccc(Cl)cc13)O2 587380687 XEDZBAVLECTGQY-QGZVFWFLSA-N 340.810 4.727 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C(F)(F)F)cc1C)O2 587383515 XVFZEZAVBCKANW-MRXNPFEDSA-N 335.325 4.611 0 1 EJAF CC[C@@]1(c2ccnc(Cl)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587502382 VHVAKFDCQKYKBX-FQEVSTJZSA-N 341.838 4.885 0 1 EJAF CC[C@@]1(C2CCC(OC)CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587527043 YFBPTQATSGBAMO-XWTGJVNOSA-N 342.479 4.885 0 1 EJAF Cc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587603715 RBMPJXYQYANQSI-SIKLNZKXSA-N 346.382 4.712 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(C)(C)C)N1 587812124 IHLLFLAFWQQREU-QFYYESIMSA-N 328.269 4.774 0 1 EJAF CCC[C@@H]1CCC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587819037 GIZWYANHGSUABL-CJBNDPTMSA-N 340.280 4.918 0 1 EJAF COc1ccc2c(c1)C[C@@H](c1nc3ccc4nc(C)ccc4c3[nH]1)CC2 587946085 JRIZJZGLLKJUON-HNNXBMFYSA-N 343.430 4.701 0 1 EJAF CCc1ccc(C(=O)CCc2nc3ccc(OC(C)C)cc3[nH]2)cc1 587956468 CWLZDCOSXDYIAY-UHFFFAOYSA-N 336.435 4.728 0 1 EJAF COC1=CC(c2ccco2)=NC1=CC=C1N(C)c2ccccc2C1(C)C 1857544141 CANQVYAEGOJOFW-UHFFFAOYSA-N 346.430 4.808 0 1 EJAF COc1ccc(-c2cc(OC)c(-c3ccccc3)c(OC)c2O)cc1 1857645620 RFQHDJHXYKZFDF-UHFFFAOYSA-N 336.387 4.752 0 1 EJAF COc1c(C(C)(C)O)cc2c(c1O)[C@]1(C)CCCC(C)(C)[C@H]1CC2 2356496421 JCERASNGKVALPA-QVKFZJNVSA-N 332.484 4.658 0 1 EJAF CC(=O)Nc1cccc(-c2cc3c(c4c2ccn4C)[C@H]2CC[C@H]3O2)c1 102882717 UGCCBEDRRCUSIH-RTBURBONSA-N 332.403 4.710 0 3 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2 13765599 YDKZOUNVEIGJPO-UHFFFAOYSA-N 326.436 4.912 0 1 EJAF CC1=CC[C@H](C(C)C)[C@](C)(CCC(=O)O)[C@H]1CC[C@@H](C)CC(=O)O 14509015 QKZYNFSEZUMMQT-PYQAKABTSA-N 338.488 4.987 0 1 EJAF biogenic CC(=O)c1ccccc1-c1ccc2c(c1)Nc1ccccc1NC2=O 28710720 LCDVANUUMNBGML-UHFFFAOYSA-N 328.371 4.866 0 1 EJAF CN1CCC[C@H]1[C@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1 35274169 DFCLHAWGKPEFIX-ZCNNSNEGSA-N 331.525 4.646 0 1 EJAF CCO[C@H](c1cccc(OC)c1)[C@@H](SC(C)(C)C)n1ccnc1 45366144 VIFJLLUOKNAJJY-IAGOWNOFSA-N 334.485 4.700 0 1 EJAF Nc1oc(-c2ccccc2)nc1C(=O)c1ccc(-c2ccccc2)cc1 72142268 ZSJKHRSEFINPCB-UHFFFAOYSA-N 340.382 4.822 0 1 EJAF OC/C=C/c1cc(Oc2ccc(F)cc2)c2cc(Cl)ccc2n1 96935464 VYEPGKLPONDHGQ-OWOJBTEDSA-N 329.758 4.825 0 1 EJAF CCOc1cc2c(Cc3cnc4ccccc4c3)cncc2cc1OC 145096963 GGXCSFDRJUWEJW-UHFFFAOYSA-N 344.414 4.781 0 1 EJAF OCc1nc2cc(-c3c(O)ccc4ccccc34)c3ccccc3c2o1 169339672 HOVKFJJVPZBOIT-UHFFFAOYSA-N 341.366 4.999 0 1 EJAF COC(C)(C)/C=C/C=C1/COc2oc3cccc(C)c3c(=O)c2[C@@H]1C 238766738 VQUHBOKDZNFRFJ-SCVCSTFYSA-N 340.419 4.505 0 1 EJAF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]3CC[C@@H]4CC(=O)C[C@@]4(C)[C@]3(C)CC[C@@H]12 255261126 QMAWOFMVMFRFCF-QPKIPSGTSA-N 332.528 4.985 0 1 EJAF Oc1cccc(CCCCc2nc3cccc(Br)c3[nH]2)c1 586896434 QENMAYMWLQBOMI-UHFFFAOYSA-N 345.240 4.596 0 1 EJAF O[C@H]1C[C@H](c2nc3ccc(Oc4ccccc4)cc3[nH]2)c2ccccc21 586903851 QMVOAIDSICUVNF-RXVVDRJESA-N 342.398 4.924 0 1 EJAF Fc1ccc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2c1F 587074775 YLYYIZVIZMITKO-HNNXBMFYSA-N 347.796 4.832 0 1 EJAF Nc1cc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)ccc1F 587104365 SLZYYVLENYCPLO-UHFFFAOYSA-N 340.357 4.835 0 1 EJAF Cc1ccc(C)c2[nH]c(-c3cc(-c4ccc(F)c(F)c4)nn3C)nc12 587147857 TUEANJWYYJKXMJ-UHFFFAOYSA-N 338.361 4.525 0 1 EJAF Cc1nc(O)sc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587208678 XEEKANLYJWIICO-UHFFFAOYSA-N 344.395 4.584 0 1 EJAF Cc1c(F)ccc2nc(-c3cccnc3NCc3ccccc3)[nH]c12 587230377 UCWMASGWJWBUIC-UHFFFAOYSA-N 332.382 4.685 0 1 EJAF COc1cc(F)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(F)c1 587506701 OJYUJJUXUUKGBY-GOSISDBHSA-N 344.357 4.559 0 1 EJAF C[C@]1(c2ccc(F)c(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587509550 ZVMHCDUGDYJIQA-HXUWFJFHSA-N 328.358 4.724 0 1 EJAF O=C(O)Cc1c(-c2ccc(Cl)cc2)[nH]c2ccc(F)c(Cl)c12 587627755 BUCMPKWDGHEKBP-UHFFFAOYSA-N 338.165 4.908 0 1 EJAF Cc1[nH]c2cc(F)ccc2c1C(=O)Nc1ccc(Br)cc1 587633049 XROYQVAOTKXBKP-UHFFFAOYSA-N 347.187 4.630 0 1 EJAF CCCCC[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587814759 VMYADFNLRBAZBD-ZBEGNZNMSA-N 328.269 4.918 0 1 EJAF Fc1ccc2c(c1)C[C@H]1CCCN1[C@@H]2c1nc2cc(F)ccc2s1 963110574 QPKDIBYLAOBBOO-KDOFPFPSSA-N 342.414 4.684 0 1 EJAF COc1cccc(-c2cnc(Nc3c(C)cccc3C)c3cncn23)c1 13981058 ZCLXAXHTAJEMAU-UHFFFAOYSA-N 344.418 4.765 0 1 EJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](C)C[C@]12C 95581706 XXFKPKGVHXGWED-SNVGCVQPSA-N 332.528 4.841 0 1 EJAF CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 253749873 HVIVDPYRAVUDEJ-AKTXGRJUSA-N 328.496 4.970 0 1 EJAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cc(C)c(Cl)cc2[nH]1 586963391 MOQWWEZHZBVVHU-CYBMUJFWSA-N 348.859 4.572 0 1 EJAF Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2ccc(F)c(F)c2[nH]1 587075160 CSDPNNUAZGRABR-UHFFFAOYSA-N 344.752 4.656 0 1 EJAF Cc1cc2nc(-c3cn(-c4ccc(Cl)cc4)nc3C)[nH]c2cc1F 587075806 MUXYEHOKPYEGME-UHFFFAOYSA-N 340.789 4.825 0 1 EJAF O=C(O)Cc1c(-c2ccc3ccccc3c2)nc2cccc3c2c1CC3 587215323 LPTMNJRLPNCENW-UHFFFAOYSA-N 339.394 4.781 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)n(C3CC3)c1C)CC2=O 587469812 GCAMYJUZTMEQNP-HXUWFJFHSA-N 339.435 4.804 0 1 EJAF CCC[C@@]1(c2ccc(N)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587512414 XJVOEJWJRMKIBH-QFIPXVFZSA-N 335.447 4.808 0 1 EJAF Cc1cc(C)cc(OCc2nc3cc(F)cc(Br)c3[nH]2)c1 587564622 MXLUINODRRJTKT-UHFFFAOYSA-N 349.203 4.660 0 1 EJAF CCOC(=O)CCc1c(-c2ccccn2)[nH]c2c(C)cc(Cl)cc12 587627436 WFQMGPYYQQSZJJ-UHFFFAOYSA-N 342.826 4.687 0 1 EJAF COC(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cccc(F)c12 587633426 BQYKQVUUCTZAOO-UHFFFAOYSA-N 337.272 4.779 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC(C)(C)C2)N1 587822464 KOJVNNNHEPDHTL-APPDUMDISA-N 340.280 4.918 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(Cc3cccc(C(F)(F)F)c3)n1)O2 587873681 GXLJEPAXWIQJIG-UHFFFAOYSA-N 334.272 4.862 0 1 EJAF Cc1ccc(-c2cccc3cc(CNCCCC(=O)O)sc23)cc1 1772646439 PVZINPTXYJNMJH-UHFFFAOYSA-N 339.460 4.831 0 1 EJAF C[C@@H](C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356570563 NPBNRBWMDNZEBN-WEBFRYMLSA-N 346.511 4.647 0 1 EJAF COc1ccccc1[C@@H]1Nc2ccc(C(=O)O)cc2[C@H]2[C@H]3CC[C@H](C3)[C@@H]21 6389424 IZWUCCUWLLDQMI-DKPMNZTPSA-N 349.430 4.690 0 1 EJAF Cc1cc(C)cc(CO[C@H]2/C(=C\c3ccccc3)N3CCC2CC3)c1 13744534 HTLSINNHNFLIHS-VKIDYWOHSA-N 333.475 4.955 0 1 EJAF Cc1cccc(CCCN2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)c1 13833003 PKAFUVROWMSSIP-WMZHIEFXSA-N 337.507 4.933 0 1 EJAF C/C=C(\C)[C@H]1C(C)=C[C@@]2(C)[C@@H]1[C@]2(C)c1oc(OC)c(C)c(=O)c1C 14615356 OKDKLSPNJQEUHT-BNVNDGBQSA-N 328.452 4.701 0 1 EJAF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C1N=CC=N1 26985993 XHLPZHOALCXMQP-LFPDIOOPSA-N 338.495 4.616 0 1 EJAF O[C@@H](CCCCCCc1ccccc1)c1ncc(C(F)(F)F)o1 36079968 HEVRWRSRNBQEQJ-AWEZNQCLSA-N 327.346 4.920 0 1 EJAF COc1ccccc1CC(=O)C[C@H](Cc1ccc2ccccc2c1)OC 40420909 XMDCAZFXLYZYJI-QFIPXVFZSA-N 348.442 4.608 0 1 EJAF Cc1nc(-c2cnc(NCC3CC3)nc2-c2ccccc2)sc1C 82162680 VAYRGGFDDLICAY-UHFFFAOYSA-N 336.464 4.706 0 1 EJAF Oc1cc(O)cc(/C=C/c2ccc3c(Cl)cc(Cl)c(O)c3n2)c1 95558446 SWYNULIIEKFFRK-OWOJBTEDSA-N 348.185 4.829 0 1 EJAF Cc1ccc(Cc2ccc(-c3cc(F)ccc3F)nc2)c(C(=O)O)c1 96173384 POAVXBFROYJWRF-UHFFFAOYSA-N 339.341 4.624 0 1 EJAF CC1CCC(NC(=O)c2cc3c(Cl)cc(Cl)cc3[nH]2)CC1 103285485 ZMEXZWHYAFXSLS-UHFFFAOYSA-N 325.239 4.783 0 1 EJAF Cc1ccc(F)cc1-c1ccc2cc(Nc3cccc(=O)[nH]3)ncc2c1 169699994 BLNHYXWJYSDFAE-UHFFFAOYSA-N 345.377 4.781 0 1 EJAF CCCCC1CCC(c2nc3ccc(C(=O)N(C)C)cc3[nH]2)CC1 586893434 XPPSBRFGPCTNKZ-UHFFFAOYSA-N 327.472 4.729 0 1 EJAF FC(F)Oc1ccc(-c2nc3c(OC(F)(F)F)cccc3[nH]2)cc1 587130417 JWIFHEYMRABJAO-UHFFFAOYSA-N 344.239 4.730 0 1 EJAF Cc1cc(C)c2nc(C(=O)c3c(Cl)ccc(F)c3Cl)[nH]c2c1 587133240 NAGFGNCVHOZQNW-UHFFFAOYSA-N 337.181 4.857 0 1 EJAF O=C(O)c1cccc2nc(-c3cccc(-c4ccccc4F)c3)[nH]c12 587153708 ZZGHBXVKBOHIPM-UHFFFAOYSA-N 332.334 4.734 0 1 EJAF CCc1ccc([C@]2(C(C)C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587443073 OIUUDSAVISSRAC-GCJKJVERSA-N 336.431 4.557 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(-n3cccc3)cc1)CC2=O 587470575 LLSHSPHYXIYDDL-NRFANRHFSA-N 347.414 4.842 0 1 EJAF C[C@@]1(c2cccc3[nH]ccc23)CC(=O)c2ccc3c(c2O1)CCCC3 587528449 ZYDPCTODWVAICX-QFIPXVFZSA-N 331.415 4.927 0 1 EJAF C[C@@]1(C2CCCCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600858 CNEGPCCAQHUGRQ-RXVVDRJESA-N 338.403 4.693 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2cc(Cl)nc(Cl)c2[nH]1 587930666 OXGLEUULHLLNBT-BMLIUANNSA-N 348.233 4.719 0 1 EJAF Fc1cc(F)c(F)c([C@H]2c3ccsc3CCN2Cc2ccco2)c1 962703133 FSJSPSKVLKTKIK-GOSISDBHSA-N 349.377 4.906 0 1 EJAF C[C@H](CCOC=O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 1857604804 QWCZPVWPQWROTC-GCGJSEPQSA-N 338.532 4.959 0 1 EJAF CC(C)=CCC[C@@H](CCCC(C)=CCCC1=CC(=O)OC1)C(=O)O 2356457300 LLMRKBRNUSCSLE-SFHVURJKSA-N 334.456 4.814 0 1 EJAF COC(C)(C)C=CC=C1COc2oc3cccc(C)c3c(=O)c2[C@H]1C 2356678843 VQUHBOKDZNFRFJ-AWEZNQCLSA-N 340.419 4.505 0 1 EJAF COc1ccc(Nc2cc3c(cn2)cc(-c2cccc(F)c2)n3C)cn1 74373004 OUMCLKPHWSSDLU-UHFFFAOYSA-N 348.381 4.527 0 3 EJAF CC(C)(C)c1noc(-c2ccccc2)c1C(=O)NCC1CCCCC1 775474 JVMANZAXTMVVOG-UHFFFAOYSA-N 340.467 4.949 0 1 EJAF CCCC(=O)N1CCC(Sc2c[nH]c3ccc(Cl)cc23)CC1 27893486 MHDQDVWUQINQGM-UHFFFAOYSA-N 336.888 4.705 0 1 EJAF Cc1cccc(-c2ccc(C(=O)NCCCCc3cccnc3)cc2)c1 29480807 OGIGFVYOCLHSSA-UHFFFAOYSA-N 344.458 4.810 0 1 EJAF FC(F)(F)c1ccc(SC[C@@H](c2cccnc2)c2c[nH]cn2)cc1 64573960 DZWHJWIZJPROQA-HNNXBMFYSA-N 349.381 4.748 0 1 EJAF Fc1ccc(CO[C@@H](CCn2ccnc2)c2cccs2)c(F)c1 71318308 QIMMEIJINCWZJI-INIZCTEOSA-N 334.391 4.571 0 1 EJAF Cc1ccc(C)n1C[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2 72140872 AFOUVNVDHQZVBK-RTBURBONSA-N 349.305 4.733 0 1 EJAF Fc1ncc([C@H]2C[C@H]3CC[C@H]2N3)cc1-c1ccc(Cl)c(Cl)c1 299807524 MSKFDCSXYJKRMY-XHBSWPGZSA-N 337.225 4.802 0 1 EJAF Cc1ccc2ccccc2c1-c1nc2cc3c(cc2[nH]1)NC(=O)CC3 586884817 ZGCLXVVCPWJSDG-UHFFFAOYSA-N 327.387 4.576 0 1 EJAF COc1c(F)ccc(F)c1-c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587132681 IYLQCDRQPRVMNV-UHFFFAOYSA-N 346.230 4.675 0 1 EJAF O=Cc1ccc(-c2cc(F)ccc2-c2nc3cc(F)ccc3[nH]2)cc1 587158457 MNAJNVNVXWFSSE-UHFFFAOYSA-N 334.325 4.988 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H](C)C[C@@H](c3ccccc3)C1)O2 587406063 DVPAXOWZPLJPQL-ZDPZECHZSA-N 335.447 4.885 0 1 EJAF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1Cl 587501623 BUCUKXNJVZZGPD-SFHVURJKSA-N 342.822 4.934 0 1 EJAF N=c1[nH]n(C2CCCC2)cc1-c1nc(-c2cccc(Cl)c2)cs1 587920407 JYUHYWUCTSSHHC-UHFFFAOYSA-N 344.871 4.855 0 1 EJAF COc1ccc(/C=C/Cc2nc3cc(C)c(Cl)cc3[nH]2)c(OC)c1 587929286 MAKOXJHFUPGQCL-SNAWJCMRSA-N 342.826 4.798 0 1 EJAF Cc1nc2[nH]c(CCc3ccc(F)cc3)nc2cc1-c1cccs1 1857562310 QSSCHHCXZLSLST-UHFFFAOYSA-N 337.423 4.919 0 1 EJAF CC(=CC(=O)O)CC[C@@H]1[C@H](C(=O)O)CC[C@@H]2C(C)(C)CCC[C@]12C 2356448484 FHJAUHMFXISXSW-AXHMDWHKSA-N 336.472 4.741 0 1 EJAF CN1[C@H]2CC[C@@H]1CC(=CCOC(c1ccccc1)c1ccccc1)C2 13470034 FDHDGKBELYFWPD-SZPZYZBQSA-N 333.475 4.976 0 1 EJAF O=C1c2ccccc2[C@H](O)[C@H]1C1c2ccccc2C=Cc2ccccc21 28572706 IPZYFGSKGGEOJV-PKTZIBPZSA-N 338.406 4.848 0 1 EJAF OCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2 96271298 PHSVLIJGJJYPSH-UHFFFAOYSA-N 332.875 4.732 0 1 EJAF CCc1ccc([C@H](O[C@H]2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)cc1 100834395 UMUSLRLIVUOUJJ-KAOXLYBCSA-N 335.491 4.980 0 1 EJAF COc1cncc2nc(-c3cccc(-c4ccc(C(C)=O)cc4)c3)[nH]c12 586881713 ZBQLRIWUULZTJT-UHFFFAOYSA-N 343.386 4.503 0 1 EJAF Oc1c(-c2nc3cc(Cl)nc(Cl)c3[nH]2)ccc2c1CCCC2 586898596 PUGGFKVPNQDELW-UHFFFAOYSA-N 334.206 4.516 0 1 EJAF CCn1cccc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586988044 WPDAIBXHQOPOAN-UHFFFAOYSA-N 340.382 4.640 0 1 EJAF Clc1ccc2c(c1)C[C@H](c1nc3cc(Cl)c(Cl)nc3[nH]1)O2 587079340 CUJUYKYDFGYFHT-LLVKDONJSA-N 340.597 4.594 0 1 EJAF O=C1c2ccccc2-c2cc(-c3ncc(F)cc3F)nc3cccc1c23 587104063 RATJKPKNFUQKPS-UHFFFAOYSA-N 344.320 4.786 0 1 EJAF O=C1c2ccc(O)cc2O[C@]2(CCC23CCC3)[C@H]1c1ccc(F)cc1 587353250 OJSKQWNWDLAQOC-GHTZIAJQSA-N 338.378 4.593 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCC(C)(C)CC2)N1 587817564 MIODLZLNZLEOBM-NSHDSACASA-N 340.280 4.918 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC(C)(C)C2)N1 587822468 KOJVNNNHEPDHTL-PIGZYNQJSA-N 340.280 4.918 0 1 EJAF Cn1ccc2cc(OCCN3CCC(C)(C)c4ccccc43)ccc21 1772634575 JRZLJYJHOOSXBJ-UHFFFAOYSA-N 334.463 4.745 0 1 EJAF CO[C@]1(C)C=C[C@H](C(C)C)CCC2=C[C@@H](CC(C)=CCC1)OC2=O 2356570916 ZRACFAVCRYEYFL-QFUCXCTJSA-N 332.484 4.982 0 1 EJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2c1cc[nH]n1 254019526 XUSSDKMAUSOQSK-SMYPBBOZSA-N 340.511 4.817 0 3 EJAF CCCN1CC[C@@]2(c3cccc(O)c3)C[C@@H]1Cc1[nH]c3ccccc3c12 13741144 ULNJFMBVWYIMOV-SBUREZEXSA-N 346.474 4.590 0 1 EJAF Fc1ccc(-c2[nH]c(CN3CCCCC3)cc2-c2ccncc2)cc1 36161019 GNDZYWUOKIJMKG-UHFFFAOYSA-N 335.426 4.869 0 1 EJAF CCCCCC[C@H](O)CC[C@H](CCCCCCC(=O)O)C(C)=O 59902899 QCGDDXNWQOBTHW-ROUUACIJSA-N 328.493 4.728 0 1 EJAF COc1ccc2c(c1)oc1c(Nc3ccc(F)c(Cl)c3)ncnc12 95594145 RKCPETLBVBMZLM-UHFFFAOYSA-N 343.745 4.921 0 1 EJAF c1ccc(Cn2s/c(=N\c3ccccc3)nc2-c2ccccc2)cc1 100058703 YWKXLWSLQFXBLS-DQRAZIAOSA-N 343.455 4.892 0 1 EJAF Fc1cccc(F)c1-c1nc2ccn(CCc3ccccc3)cc-2n1 100065496 AEYBZEFWDXSNAB-UHFFFAOYSA-N 335.357 4.571 0 1 EJAF O=C(Nc1cccc(C(=O)O)c1)Nc1cccc(-c2ccccc2)c1 584904698 FMMGJYWGPFRVFI-UHFFFAOYSA-N 332.359 4.696 0 1 EJAF in-vitro Cc1cc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c2cc1Cl 587091727 OEPFBFZTDWTNCF-UHFFFAOYSA-N 341.720 4.528 0 1 EJAF Cc1cc(F)c2[nH]c(/C=C/c3c(F)c(F)c(F)c(F)c3F)nc2c1 587134150 JOWHUYVNMGWUPK-NSCUHMNNSA-N 342.242 4.876 0 1 EJAF Cc1ncc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)s1 587208363 RFPPYWIDMHEQJU-UHFFFAOYSA-N 328.396 4.878 0 1 EJAF Cc1ccc(-n2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)c(C)c1 587390396 MRLTZBQDDRRYSQ-NRFANRHFSA-N 346.430 4.691 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1c(C)[nH]c4c(C)cc(C)cc14)[C@@H](C2)C3=O 587438365 NWLHHEBUJVISFQ-KSFYIVLOSA-N 347.414 4.590 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](CCc1ccc(CC)cc1)CC2=O 587476720 AMQKHEBBQMTJSB-KRWDZBQOSA-N 338.447 4.874 0 1 EJAF CCc1c(CNC(=O)OC(C)(C)C)[nH]c2cc(Cl)c(F)cc12 587631575 PDYZPKUQHWJRBM-UHFFFAOYSA-N 326.799 4.548 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](CCc2ccccc2)N1 587819107 LCQQDBGBWGOODG-XIKOKIGWSA-N 348.259 4.796 0 1 EJAF O=C(Cc1c(F)cccc1Cl)n1nc2cc1Oc1ccc(F)cc1-2 587873827 JKNRFOORGLYTEN-UHFFFAOYSA-N 346.720 4.470 0 1 EJAF COc1ccc(/C=C/Cc2nc3cc4ccccc4cc3[nH]2)c(OC)c1 587930773 VLRKIVWJATYWDF-VMPITWQZSA-N 344.414 4.989 0 1 EJAF CC[C@H](C)[C@]1(C)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962639307 PYRSOEFSSIYDHL-QTGUNEKASA-N 334.507 4.695 0 1 EJAF Oc1cc2c(cc1F)CC[C@]21NCCc2cc(-c3ccccc3)ccc21 962667719 VBOYMQLNOMXDBQ-HSZRJFAPSA-N 345.417 4.534 0 1 EJAF NC(=O)N1CCc2sccc2[C@@]12CC[C@@H](c1ccc(Cl)cc1)C2 962705883 HLUQTEYMXUGZBL-ACJLOTCBSA-N 346.883 4.501 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](C)(CCC(=O)c2ccco2)N1 962944942 GHPHRFWPYJPYPI-LHSJRXKWSA-N 336.435 4.564 0 1 EJAF CCCCCC=CC[C@H](O)C=CC=CCCC(=O)CCCC(=O)O 2356284824 RUTQOBJLGHUCJC-SFHVURJKSA-N 336.472 4.591 0 1 EJAF CC1=CN2[CH]C=CC=C2N1CC(=O)c1ccc(-c2ccccc2)cc1 2356841584 PFFNZWPJMKTCFR-UHFFFAOYSA-N 327.407 4.588 0 1 EJAF OC[C@H]1C[C@H](c2ccc(-c3ccccc3)cc2)N(c2ccc(F)cc2)O1 34647319 ICVXVJPQVCKMCX-FGZHOGPDSA-N 349.405 4.737 0 1 EJAF CO[C@H]1C[C@H]2C(=CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]32C)C=C1C(C)C 49601343 AOYBQYSCAFDMNF-DSVUQQCSSA-N 332.484 4.831 0 1 EJAF COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)C=CC(C)(C)O4)cc1 59775519 WCVZOMYIGNKERA-IBGZPJMESA-N 336.387 4.586 0 1 EJAF CCO[P@](=O)(NC1CCCC1)Oc1ccc(Br)cc1 72126129 VANBKRJTDBQMHP-LJQANCHMSA-N 348.177 4.505 0 1 EJAF CC1=CCCC(C)(C)[C@H]1/C=C/c1cc(C(=O)N2CCCCC2)no1 95576766 JZMKDKOSDXAYRT-FVNWOWOISA-N 328.456 4.696 0 1 EJAF O=C1O/C(=C\c2ccc(Br)cc2)C=C1Cc1ccccc1 103201169 BCYZNDHYSFOUNV-BOPFTXTBSA-N 341.204 4.516 0 1 EJAF CC[P@](=O)(OC)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 118415655 XABYIVHRBAIIFD-QFIPXVFZSA-N 335.727 4.718 0 1 EJAF CSC(C)(C)Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586994213 QBDDFLXVUXJFHJ-UHFFFAOYSA-N 349.455 4.836 0 1 EJAF CC(C)[C@H](c1nc2ccc(Cl)cc2[nH]1)N(C)C(=O)OC(C)(C)C 587197556 HEDMGQKEHRAZPK-CQSZACIVSA-N 337.851 4.780 0 1 EJAF Cc1cc(Cl)ncc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587503063 WIBLJJLMJIOOCP-KRWDZBQOSA-N 327.811 4.629 0 1 EJAF CCOC(=O)Cc1c(-c2cccnc2)[nH]c2ccc([C@@H](C)CC)cc12 587644268 SHLZIODBNRASAL-AWEZNQCLSA-N 336.435 4.849 0 1 EJAF CC1=CCC[C@H](C)[C@H]1[C@@H]1c2cccc(Br)c2CCN1C 963290482 XAGRYGJBFJXCEN-KKXDTOCCSA-N 334.301 4.971 0 1 EJAF CN(C)c1ccc(-c2ccc3oc(-c4ccsc4)cc(=O)c3c2)cn1 61948118 DEINVQAEJZZJLF-UHFFFAOYSA-N 348.427 4.650 0 3 EJAF CCCc1nnc(NCC(C)(C)N(CC)CC)cc1-c1ccccc1 27977670 NYJRQROEJNOTEN-UHFFFAOYSA-N 340.515 4.628 0 1 EJAF CSc1sc(C(=N)N)cc1-c1nc(-c2ccccc2C)cs1 28770611 DMRSHSWYVATHJS-UHFFFAOYSA-N 345.518 4.853 0 1 EJAF CN(C)CCCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1 40845456 DAJBZURMACAGTL-UHFFFAOYSA-N 346.430 4.979 0 1 EJAF O=C(CCCCc1ccc2ccccc2c1)Nc1ccccc1C(=O)O 40938913 UWJFPRXHQTYSII-UHFFFAOYSA-N 347.414 4.890 0 1 EJAF CN(CCC(=O)c1ccc(Cc2ccccc2)cc1)Cc1ccccc1 45364067 RUSPFDVOGLAYQV-UHFFFAOYSA-N 343.470 4.982 0 1 EJAF CN(C)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)n[nH]2)cc1 49112830 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COc1cc2nc(-c3cccnc3NCc3ccccc3)[nH]c2cc1C 587229315 FCLVUHWPALRJHQ-UHFFFAOYSA-N 344.418 4.554 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1ccc(-c4ccccc4)cc1)[C@@H](C2)C3=O 587445082 HSWUUCWPGDCNMA-CVDCTZTESA-N 342.394 4.851 0 1 EJAF O=C1C[C@H](c2cc3cccnc3cc2F)Oc2c1ccc1c2CCCC1 587506587 KVIHGTXSWFOKJI-OAQYLSRUSA-N 347.389 4.959 0 1 EJAF O=C1C[C@H](c2cc3cnccc3s2)Oc2c1ccc1c2CCCC1 587535841 OTMIUUBPKAITEE-QGZVFWFLSA-N 335.428 4.882 0 1 EJAF O=C1C[C@@H](c2csc(C3CC3)n2)Oc2c1ccc1c2CCCC1 587536146 SDQMSPPXAAAJAP-KRWDZBQOSA-N 325.433 4.606 0 1 EJAF O=C1C[C@@]2(CCSc3ccccc32)Oc2c1ccc1c2CCCC1 587539506 WQCYPHRAFNKZAX-OAQYLSRUSA-N 336.456 4.922 0 1 EJAF C[C@]1(CC2CCCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601733 GUAFLNOCNXLSPB-WIYYLYMNSA-N 338.403 4.693 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C2CCC2)(C2CC2)N1 587815215 KSKCPXYKATYLLH-BTDLBPIBSA-N 338.264 4.528 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2cc(Cl)c(F)c(F)c2[nH]1 587930809 PWNKNHJTXYVHJK-XTZNXHDOSA-N 348.780 4.948 0 1 EJAF Cc1ccccc1C(C)(C)c1nc2cccc(Br)c2[nH]1 587954883 HFADMJGOPSDXCO-UHFFFAOYSA-N 329.241 4.960 0 1 EJAF Cc1ccc(F)c(-c2cc(F)cc([C@H](CC(=O)O)c3ncco3)c2)c1 1772589678 JBPXFARALSCQGK-INIZCTEOSA-N 343.329 4.535 0 1 EJAF CC(C)(C)c1ccc(C(=O)Nc2ccc(CCCC(=O)O)cc2)cc1 1857650502 VINNEMCCQXFBTN-UHFFFAOYSA-N 339.435 4.644 0 1 EJAF CC(C)c1ccc(Nc2cc3c(cn2)ncn3Cc2cccnc2)cc1 74388546 YRXJAPAGXNEUCV-UHFFFAOYSA-N 343.434 4.742 0 3 EJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2c1cc[nH]n1 254019521 XUSSDKMAUSOQSK-RRDFUHGTSA-N 340.511 4.817 0 3 EJAF Clc1ccc(-c2cc([C@@H]3CCN(Cc4ccccc4)C3)[nH]n2)cc1 13763854 HISVPUHXONHOSX-QGZVFWFLSA-N 337.854 4.720 0 1 EJAF Cc1ccc2c(c1)[C@H]1CCN[C@@H](Cc3cccc4ccccc34)[C@H]1N2 26672530 UBWSICCCWLIMEQ-OIBXWCBGSA-N 328.459 4.631 0 1 EJAF CCOC(=O)c1c(-c2ccccc2Cl)nn(-c2ccccc2)c1C 40833999 IMGOFCSLEOVDKD-UHFFFAOYSA-N 340.810 4.678 0 1 EJAF c1csc(-c2ccc3c(c2)C[C@@H](NCc2c[nH]c4cnccc24)C3)c1 45193638 OGDCFCFXAFYPGX-SFHVURJKSA-N 345.471 4.548 0 1 EJAF COc1ccc2nc(-c3cccc(NC(=O)c4ccsc4)c3)[nH]c2c1 64454232 KBARKDKDZHJJAR-UHFFFAOYSA-N 349.415 4.552 0 1 EJAF Fc1ccc(CSc2ccc(-c3ccccn3)nn2)c(Cl)c1 72126979 WZIDGLXFZNKMFU-UHFFFAOYSA-N 331.803 4.623 0 1 EJAF Cc1ccc([C@@H](C)Nc2ncnc3[nH]c(-c4ccc(O)cc4)cc23)cc1 73162805 MEBROZWQFMUHMW-CQSZACIVSA-N 344.418 4.812 0 1 EJAF Cc1cccc(C)c1Nc1nnc([C@H](O)c2ccc(Cl)cc2)s1 82078397 WTCXZVUDCQSGQA-OAHLLOKOSA-N 345.855 4.634 0 1 EJAF CC(C)c1cc(Cl)cc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1O 473155997 SFNWWFZJXCCNJP-UHFFFAOYSA-N 327.815 4.601 0 1 EJAF Oc1c(-c2nc3cccc(Br)c3[nH]2)ccc2c1CCCC2 586897763 JEOLTDRGVIXHTF-UHFFFAOYSA-N 343.224 4.577 0 1 EJAF Cc1cc(F)c2[nH]c(-c3cc4ccc(Br)cn4c3)nc2c1 587006432 NLBDZQNLSPGAFX-UHFFFAOYSA-N 344.187 4.693 0 1 EJAF FC(F)(F)c1cc(Cc2nc3cnccc3[nH]2)cc(C(F)(F)F)c1 587109797 JWEIOSPIDWIMOS-UHFFFAOYSA-N 345.246 4.586 0 1 EJAF OCc1ccc(F)c(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c1 587141166 YOORGCUINAFCRI-UHFFFAOYSA-N 344.695 4.534 0 1 EJAF Cc1ccc(/C=C\c2nc3ccc(Br)cc3[nH]2)cc1F 587146782 WKHJVXGQJRYEDT-DAXSKMNVSA-N 331.188 4.943 0 1 EJAF Brc1cccc([C@@H]2Cc3nc4cccc5c4c(c32)CC5)c1 587207653 IHWARUVMBGGVNC-HNNXBMFYSA-N 336.232 4.784 0 1 EJAF COc1ccc(C)cc1NCCCc1nc2cc(Cl)cc(C)c2[nH]1 587229448 XOSKAEOBHMTBQH-UHFFFAOYSA-N 343.858 4.886 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](C)c1ccc(Cl)cc1)O2 587379405 UOYBGJQUUQPFHZ-BUXKBTBVSA-N 329.827 4.758 0 1 EJAF CCCCOc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1F 587383021 WWQWAFQTXRDFAC-SFHVURJKSA-N 343.398 4.602 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(Cc1ccc(C(C)C)cc1)[C@@H](C2)C3=O 587445652 LODDBMPRDAIFLU-AVRDEDQJSA-N 336.431 4.567 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(SC)cc1)CC2=O 587490477 GMLXSGOALVDWTN-SFHVURJKSA-N 328.433 4.773 0 1 EJAF Cc1cc(C)cc(OCc2nc3cc(C)c(Br)cc3[nH]2)c1 587564627 NDHFPBFTQMFVLP-UHFFFAOYSA-N 345.240 4.830 0 1 EJAF Cc1c(Br)cnc2[nH]c(CC3CCC(C)(C)CC3)nc12 587961554 GHLIYGHBSFWXBW-UHFFFAOYSA-N 336.277 4.788 0 1 EJAF Cc1sc2c(c1C)CCN[C@H]2c1cc(Cl)ncc1C(F)(F)F 963007158 GTKPWUWBIUHMDU-ZDUSSCGKSA-N 346.805 4.667 0 1 EJAF Fc1cccc2c1[C@H](c1cc3cc(Cl)cnc3o1)N1CCC[C@@H]1C2 963096191 MLHFVZZFJGEDGD-KDOFPFPSSA-N 342.801 4.730 0 1 EJAF CCCN1[C@H](C(=O)c2ccc(F)c(C)c2)c2ccccc2C[C@H]1C 963240007 KFZOHJJERAFBNJ-QRWLVFNGSA-N 325.427 4.715 0 1 EJAF Cc1c2c(n(-c3ccc(CCCC(=O)O)cc3)c1C)CCC(F)(F)C2 1857745916 KHIVNFYDMJKXOL-UHFFFAOYSA-N 347.405 4.625 0 1 EJAF CC(C)[C@H]1C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O 254012117 MEEVSNLLUZJBMS-UROPGOJKSA-N 332.528 4.553 0 3 EJAF C[C@@H]1CN(CCCc2cccs2)CC[C@]1(C)c1cccc(O)c1 13833007 QKKOFEVVROUWFB-UZLBHIALSA-N 329.509 4.686 0 1 EJAF C[C@H](C(=O)O)c1cc(C(=O)c2ccc(Cl)cc2)c2occc2c1 26389554 NIRMEOLECWZKQU-JTQLQIEISA-N 328.751 4.505 0 1 EJAF Cc1ccc2c(c1F)[C@H]1CCN[C@H](Cc3cccc4ccccc34)[C@@H]1N2 26670757 WHVXCZHAEQZAPK-KKLQWCBXSA-N 346.449 4.770 0 1 EJAF COc1ccc(-c2cc(-c3ccc(Br)cc3)n[nH]2)cc1 49112836 MOFLDNZCVDMNBF-UHFFFAOYSA-N 329.197 4.515 0 1 EJAF Fc1ccc(CO[C@H](CCn2ccnc2)c2cccs2)c(F)c1 71318307 QIMMEIJINCWZJI-MRXNPFEDSA-N 334.391 4.571 0 1 EJAF Nc1nc(N)c2cc(Sc3cccc(-c4ccccc4)c3)ccc2n1 169337676 ZLRBVIWNDDUJOA-UHFFFAOYSA-N 344.443 4.612 0 1 EJAF CC(C)(C)CCOc1cccc(O)c1C(=O)CCc1ccc(O)cc1 169353929 UWSZTUHQUHDRII-UHFFFAOYSA-N 342.435 4.728 0 1 EJAF Cc1cccc(C)c1Cn1cc(Cl)c2ccc(CC(=O)O)cc21 203422176 QWDNUOGNNWLMEO-UHFFFAOYSA-N 327.811 4.587 0 1 EJAF Cn1nc(C(F)(F)F)cc1-c1cnc2[nH]c(C3CCCC3)cc2c1 222877668 IXPUKJQXLJUEQH-UHFFFAOYSA-N 334.345 4.640 0 1 EJAF N[C@@H]1C[C@@]2(N3CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 299806921 IYAJPJISYGDBLQ-QWQGWLCTSA-N 346.518 4.530 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)-c1ccccc1C3 586990932 OKSPPBUXSUJZEG-UHFFFAOYSA-N 335.362 4.723 0 1 EJAF FC(F)(F)c1ccc2nc(Cc3csc(-c4ccco4)n3)[nH]c2c1 587018202 WEHOJKIPEJUXFH-UHFFFAOYSA-N 349.337 4.889 0 1 EJAF Cc1ccc2nc(-c3cnn(-c4ccc(Cl)cc4)c3C)[nH]c2c1C 587076305 VLXXXMJZUYWFHQ-UHFFFAOYSA-N 336.826 4.994 0 1 EJAF COc1ccc(OC)n1-c1ccc(Oc2ccc(F)cc2)c(F)c1 587946303 USYXCRUBJHDOBD-UHFFFAOYSA-N 331.318 4.565 0 1 EJAF Cc1cc(Cl)cc2nc(C3(c4ccccc4)CCC(=O)CC3)[nH]c12 587971091 SHQJTRGVRLNCSJ-UHFFFAOYSA-N 338.838 4.954 0 1 EJAF CN(C)[C@@H](Cc1ccccc1)c1ncc(-c2c[nH]c3ccccc23)o1 13311515 GAAGMSPHTNSDSL-IBGZPJMESA-N 331.419 4.668 0 1 EJAF biogenic FC(F)(F)c1cccc(O[C@@H](c2ccccc2)C2CCNCC2)c1 13530848 LBZSZXCWZMZMBY-SFHVURJKSA-N 335.369 4.825 0 1 EJAF Cc1cc(C)cc(CO[C@H]2C3CCN(CC3)[C@H]2Cc2ccccc2)c1 27546815 XSUZGCYNKOVZIW-GOTSBHOMSA-N 335.491 4.526 0 1 EJAF CC(C)(CO)CCCCC(=O)CCCC[C@](C)(CO)c1ccccc1 28461109 SLICVXSQFVFRGW-JOCHJYFZSA-N 348.527 4.645 0 1 EJAF Cc1cccc(C(=O)n2cc(C)n(-c3cccc(Cl)c3)c2=S)c1 103285368 NQKGJBIBHBLNFC-UHFFFAOYSA-N 342.851 4.967 0 1 EJAF C1=C[C@H](c2cccnc2Oc2ccc(Nc3ccccn3)cc2)CO1 148404944 WZVFZAYRVSYWTJ-HNNXBMFYSA-N 331.375 4.640 0 1 EJAF CC(=O)[C@H](CCCCCCCCCO)CCCCCCC(=O)O 169322244 AERDHXBXASVGBL-GOSISDBHSA-N 328.493 4.730 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@@H](C1CCC1)C3 586991830 QVOPILFCVUUFMP-CQSZACIVSA-N 327.383 4.592 0 1 EJAF Clc1nc(-c2nc3cc4[nH]ncc4cc3[nH]2)ccc1-c1ccccc1 587084329 YOVDHWATSMMVPB-UHFFFAOYSA-N 345.793 4.822 0 1 EJAF COC(=O)Nc1ccc(-c2nc3c(Cl)cc(Cl)cc3[nH]2)cc1 587243211 GBNZBTBDAPCVNM-UHFFFAOYSA-N 336.178 4.715 0 1 EJAF COc1ccc2cc([C@@]3(C)CC(=O)c4cc(C)cc(N)c4O3)ccc2c1 587404567 XVSHWCKDASYOQR-JOCHJYFZSA-N 347.414 4.620 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@H]1Cc1ccccc1)O2 587406098 FTMBCBHGOUUOPP-JTSKRJEESA-N 335.447 4.714 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1c(C)sc4ccccc14)[C@@H](C2)C3=O 587454493 XFQDQIDDZFGFJB-VBKZILBWSA-N 336.412 4.707 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc(C)nc3ccccc13)CC2=O 587489706 NIKOCZZNQVUDFV-NRFANRHFSA-N 347.414 4.908 0 1 EJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2cnc3ccccc3c2[nH]1 587929375 HYUXZNNGNOFQAI-BTYIYWSLSA-N 329.403 4.565 0 1 EJAF CCOc1ccc(Cl)c(-c2ccc(OCCCC(=O)O)cc2)c1 1772581663 BTXCQOPYCPPCNL-UHFFFAOYSA-N 334.799 4.649 0 1 EJAF CCCCNC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCC 1772587261 FNKLXMZPICWVSB-UHFFFAOYSA-N 344.480 4.684 0 1 EJAF O[C@@H](c1cc(F)cc(Cl)c1)c1nc(-c2ccccc2Cl)c[nH]1 61907587 BFSXJYAQQSNRIE-HNNXBMFYSA-N 337.181 4.604 0 3 EJAF O=C(O)c1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1 13612036 JZQQAMWHSMDRQY-UHFFFAOYSA-N 330.343 4.720 0 1 EJAF O=C(Nc1ccccc1)NC(c1ccc(F)cc1)c1ccc(F)cc1 13676234 GLTATSBKHAKNIX-UHFFFAOYSA-N 338.357 4.876 0 1 EJAF CCCCN(Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1C 26392784 HKUNIRATVXPIFO-UHFFFAOYSA-N 340.423 4.527 0 1 EJAF CC(C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](N)C[C@@H]1C[C@H]3O 29047397 SVBLMEPYJHSLGV-UUIGFYMASA-N 333.560 4.599 0 1 EJAF CC(C)CCC[C@H](C)CCNCCNC1C2CC3CC(C2)CC1C3 49054071 QGCOZRKJDNMJOE-JOYQUEBISA-N 334.592 4.843 0 1 EJAF COc1ccc(-c2ccoc2-c2cc(OC)c(OC)c(OC)c2)cc1 72110014 VYUACFCLJXGKSB-UHFFFAOYSA-N 340.375 4.648 0 1 EJAF Cn1c2cnc1OCCCCCCCCCCOc1ccccc1-2 103245651 JYDKAGFAKVIWKO-UHFFFAOYSA-N 328.456 4.979 0 1 EJAF O[C@@H](CN1CCCCCC1)c1cccc2ccc(-c3ccccc3)nc12 169338624 QKLXUJMTJSMKQH-QFIPXVFZSA-N 346.474 4.811 0 1 EJAF Cc1cccc(-c2ccccc2)c1-c1nc2cccc(C(=O)O)c2[nH]1 586878887 MARCETJHKZDLKW-UHFFFAOYSA-N 328.371 4.904 0 1 EJAF COc1cncc2nc(-c3cc(C(C)C)cc(C(C)C)c3O)[nH]c12 586897154 YWXDWAVNHKGNGB-UHFFFAOYSA-N 325.412 4.586 0 1 EJAF Cc1ncsc1CCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 587026413 DQPZJXIKPREALZ-UHFFFAOYSA-N 345.777 4.785 0 1 EJAF COc1cccc2[nH]c(-c3ccc(F)cc3-c3ccc(C=O)cc3)nc12 587158928 SUGPGXQWKWPCSF-UHFFFAOYSA-N 346.361 4.857 0 1 EJAF O=C1C[C@H](c2cc(-c3ccccc3)no2)Oc2c1ccc1c2CCCC1 587522163 DBNNBXFYGMXUCE-HXUWFJFHSA-N 345.398 4.927 0 1 EJAF Cc1c(-c2c(C)n(CC(=O)O)c3ccccc23)[nH]c2cc(F)ccc12 587635402 HMLAOZKBFYZXII-UHFFFAOYSA-N 336.366 4.630 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](/C=C\c2ccccc2)N1 587817455 CEGANNOSKCXNRS-QJPKUZQXSA-N 346.243 4.877 0 1 EJAF COC(=O)c1ccc(-c2nc(-c3ccc(SC)cc3)cs2)cc1 587924541 BYXSWOGTSHVLPN-UHFFFAOYSA-N 341.457 4.986 0 1 EJAF Nc1ccnc2[nH]c(/C=C\c3ccccc3Oc3ccccc3)nc12 587949194 AQAIZHDBNIQDQY-KHPPLWFESA-N 328.375 4.503 0 1 EJAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)C1 587968845 GNKHIWTXRYAIEG-HTQZYQBOSA-N 346.784 4.907 0 1 EJAF COc1ccc2c(c1OC)[C@H](CCc1ccccc1C)N(C)[C@@H](C)C2 962619734 GAYBRWXZDWRTSW-LPHOPBHVSA-N 339.479 4.563 0 1 EJAF COc1cc(-c2nc(C(C)C)c(-c3ccccc3)[nH]2)cc(OC)c1O 1857570512 BKIDQCHQYNOAQT-UHFFFAOYSA-N 338.407 4.590 0 1 EJAF Cc1ccsc1-c1cnc2[nH]c(CCc3ccc(F)cc3)nc2c1 1857605139 GGOWBDNNQBICOL-UHFFFAOYSA-N 337.423 4.919 0 1 EJAF Fc1ccc2c(c1)-c1nc3cccnc3c(-c3ccccc3)c1CO2 1857618675 SHZHLSJGNBFHTH-UHFFFAOYSA-N 328.346 4.995 0 1 EJAF CC(C)(C)C(=O)O[C@@]12CCCN(C1)/C(=C/c1cccc(Cl)c1)C2 96018899 WHOKPZXSDKDTSM-KZIRBZLESA-N 333.859 4.509 0 3 EJAF CCC[C@H](C)Sc1nc(Cc2cccc3ccccc23)cc(=O)[nH]1 5883311 KGAQERZBAHNHJB-AWEZNQCLSA-N 338.476 4.795 0 1 EJAF CC[C@@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(OCC(=O)OC)cc1 27562647 YNBAVEBGSCXBLO-PMACEKPBSA-N 342.435 4.631 0 1 EJAF O=C(O)CCCCCC[C@@H]1CCC[C@H]1NCCCOc1ccccc1 27991231 PRTRKNSLXJWNHN-UYAOXDASSA-N 347.499 4.639 0 1 EJAF Cc1ccc2nc(Cl)c(Cn3cc(-c4ccccc4)nn3)cc2c1 53229458 KVQAIPYNZZWONO-UHFFFAOYSA-N 334.810 4.503 0 1 EJAF Cc1c(-c2ccc(C(C)(F)F)cc2)nsc1NC(=O)[C@@H]1C[C@H]1C 84603004 VAGHOXREOMUCLL-NOZJJQNGSA-N 336.407 4.825 0 1 EJAF C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@H]4CCCC[C@@]43C)[C@@H]1CC=C2n1ccnc1 141049930 PDZILUWTBPMNMI-VYRCYWOVSA-N 340.511 4.738 0 1 EJAF CC(C)=CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@H](C)[C@@]12C 238748710 OKMDXLNHYGVDON-AFHBHXEDSA-N 330.424 4.777 0 1 EJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2c1cc[nH]n1 253637755 XUSSDKMAUSOQSK-VFKRBHBSSA-N 340.511 4.817 0 1 EJAF Cc1ccc(-c2cc(N)n3nc(-c4ccc(Cl)cc4)cc3n2)cc1 473131304 OFYIWWDHCQMQRC-UHFFFAOYSA-N 334.810 4.607 0 1 EJAF Cc1cc2nc(CCc3ccccc3F)[nH]c2cc1Br 587149838 NFQQGXZECRHMDW-UHFFFAOYSA-N 333.204 4.558 0 1 EJAF C[C@]1(c2ccc(O)cc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587501503 AYHSDMVFYLWCDC-HXUWFJFHSA-N 342.822 4.805 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(C2CCCCC2)N1 587817449 CCBYAHWMZRLJME-GTNSWQLSSA-N 340.280 4.918 0 1 EJAF CCCOc1ccc([C@@H]2c3ccc(F)cc3C[C@H]3CCCN32)cc1 963113001 YFUISBSSMGMVHG-WIYYLYMNSA-N 325.427 4.724 0 1 EJAF Fc1cccc(F)c1-c1cncn1-c1ccc(OC(F)(F)F)cc1 1772638210 MZNIIHNTSNYHGT-UHFFFAOYSA-N 340.251 4.716 0 1 EJAF Cc1ccc(C(c2ccc(C)cc2)[S@@](=O)Cc2cncs2)cc1 1857546222 XQKZXULTJKQITC-QHCPKHFHSA-N 341.501 4.798 0 1 EJAF CCCCCC(=O)CC[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)O 2356671138 PCNTYYZBVYGRNZ-FUHWJXTLSA-N 336.472 4.713 0 1 EJAF O=C(C=Cc1c[nH]c2ccccc12)OC=Cc1c[nH]c2ccccc12 2356825225 HQVWXHZUQHEJTO-UHFFFAOYSA-N 328.371 4.877 0 1 EJAF FC(F)(F)c1ccccc1O[C@H](c1ccccc1)C1CCNCC1 13530810 UAGNEWBWVBPDDB-GOSISDBHSA-N 335.369 4.825 0 1 EJAF CCCCC[C@H](O)c1cccc(OCc2cccc(CC(=O)O)c2)c1 25987916 HMAHREBMXPXEPY-FQEVSTJZSA-N 342.435 4.506 0 1 EJAF Fc1ccc([C@@H](c2ccn(-c3ccc(F)cc3)c2)n2ccnc2)cc1 28239661 BTKUBELCONMVFQ-FQEVSTJZSA-N 335.357 4.590 0 1 EJAF COc1ccc(-c2cc(/C=C/CO)nc3cc(F)c(Cl)cc23)cc1 96937469 GJBIHPQPNROZHQ-NSCUHMNNSA-N 343.785 4.708 0 1 EJAF N=C(NCCCCCc1ccccc1)SCCCN1CCCCC1 96939838 NWVTWVWEVXYFLA-UHFFFAOYSA-N 347.572 4.533 0 1 EJAF CN1[C@H]2CC[C@@H]1C[C@H](O[C@@H](c1ccccc1)c1ccccc1F)C2 103267902 FLMFVONYZLSMMT-OOSNJVJTSA-N 325.427 4.557 0 1 EJAF COc1ccc(CC[C@H]2CCC[C@@H](c3ccc(OC)cc3)O2)cc1 214005098 SXKCFMYNSDVGSD-RTWAWAEBSA-N 326.436 4.947 0 1 EJAF biogenic,in-vitro C[C@H]1C[C@@H](C)C[C@H]2[C@@H](C)Oc3c(-c4ccc(O)cc4)cnc(O)c3[C@H]12 473130090 JKHFIPJZPCQUBU-HHQKBZALSA-N 339.435 4.707 0 1 EJAF CCCC1(c2nc3c(Br)cnc(Cl)c3[nH]2)CCC1 586877954 YPKAKEKVQYPPRP-UHFFFAOYSA-N 328.641 4.596 0 1 EJAF CC[C@@]1(c2ccc(OC(C)C)cc2)CC(=O)c2cc(C)cc(N)c2O1 587399357 ILPNHUAKUSJGOL-NRFANRHFSA-N 339.435 4.635 0 1 EJAF COc1ccc([C@H](C)[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587527510 VZVGFLXPOOXLKW-QKKBWIMNSA-N 336.431 4.712 0 1 EJAF O=C(c1c(-c2ccc(F)cc2)[nH]c2cccc(F)c12)C(F)(F)F 587634264 WTXRYULMWQYIOM-UHFFFAOYSA-N 325.236 4.858 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](CCc2ccccc2)N1 587817887 FEXCCKVKLNLMHB-MLGOLLRUSA-N 348.259 4.796 0 1 EJAF CC1=C[C@]2(CCC1)c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962645882 SXDMSZLMEOFWJJ-LADGPHEKSA-N 344.502 4.759 0 1 EJAF CCOc1cccc2[nH]cc([C@@H]3N[C@H]4CC[C@@H]4c4ccc(OC)cc43)c12 962997103 QNLCOQXGEKTTPB-FXCLAUTBSA-N 348.446 4.514 0 1 EJAF COC(=O)C[C@H](C)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@]2(CO)CC[C@H]1C 2356466463 HEQXJOVBVJDPME-FESPYFOJSA-N 336.516 4.737 0 1 EJAF CC(C)N1CC[C@](C)(C(=O)Nc2cccc(Oc3ccccc3)c2)C1 61907743 XYMMTELOIKMIAY-NRFANRHFSA-N 338.451 4.538 0 3 EJAF O=[S@@]1c2ccccc2SN1Cc1ccc(Cl)cc1Cl 6583360 ASCPQMHZFUALIG-IBGZPJMESA-N 330.261 4.539 0 1 EJAF COc1ccc2c(c1)[nH]c1c(-c3ccnc4ccccc34)nccc12 73331835 XXGIAGKWTXSGQY-UHFFFAOYSA-N 325.371 4.940 0 1 EJAF CC1(C)COc2c(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cccc21 586912754 VMXUDYLOVFBGTE-UHFFFAOYSA-N 332.325 4.919 0 1 EJAF Cc1cncc2nc(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)[nH]c12 587068075 YBGDVEJOSDYQRE-UHFFFAOYSA-N 349.821 4.746 0 1 EJAF O=C1c2ccccc2-c2cc(-c3cncc(F)c3)nc3cccc1c23 587103092 DOOWDYUKFFVWBP-UHFFFAOYSA-N 326.330 4.647 0 1 EJAF Cc1[nH]c2cc(Cl)c(F)cc2c1[C@@H](C)NC(=O)OC(C)(C)C 587631822 WBTUXADNJDYAFR-SECBINFHSA-N 326.799 4.855 0 1 EJAF CCCC[C@H](CC)C(=O)n1nc(-c2cccc(F)c2)cc1OCC 587870153 AUKXBXVWABAJHS-AWEZNQCLSA-N 332.419 4.945 0 1 EJAF COc1ccc(C[C@H](C)c2nc3cc(C)c(Cl)cc3[nH]2)cc1OC 587926139 IVJAJXOQARMURM-LBPRGKRZSA-N 344.842 4.888 0 1 EJAF COc1cccc(C2(c3nc4cnc5ccccc5c4[nH]3)CCCC2)c1 587931638 CBGZDPUZAZQDGZ-UHFFFAOYSA-N 343.430 4.980 0 1 EJAF Clc1ncnc2[nH]c(/C=C/c3ccccc3Oc3ccccc3)nc12 587949263 DEEIDIZNNATTPE-ZHACJKMWSA-N 348.793 4.969 0 1 EJAF CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccc(Cl)nc32)cc1 653873398 LRXURLYXPZEIFO-UHFFFAOYSA-N 342.826 4.734 0 1 EJAF CC=C(C)[C@@H]1C(C)=C[C@]2(C)[C@@H]1[C@]2(C)c1oc(OC)c(C)c(=O)c1C 2356388042 OKDKLSPNJQEUHT-UAMLPYHUSA-N 328.452 4.701 0 1 EJAF Cc1ccc([C@@H](O)c2nc(-c3ccc4ccccc4c3)c[nH]2)cc1F 61895472 PGZXRCFTZJWQQS-HXUWFJFHSA-N 332.378 4.759 0 3 EJAF CC(C)[C@H](C)NC(=O)c1c(-c2ccccc2F)noc1-c1ccoc1 775368 BZBNSMAAKKXUDC-LBPRGKRZSA-N 342.370 4.515 0 1 EJAF C=Cc1cccc(/C=C/[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@@H]3C[C@@H]3CCCC[C@H]32)n1 13673122 ICFYEFCLBVJBFV-BLORVFSFSA-N 337.463 4.742 0 1 EJAF 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45349579 RQFRMFJULCCCCG-FQIGMIRJSA-N 345.571 4.782 0 1 EJAF CCCCCn1c(-c2ccsc2)nc2c(NCC(C)C)ncnc21 82177966 WOWOTEFQKAZADO-UHFFFAOYSA-N 343.500 4.813 0 1 EJAF CC1=Cc2cc(C(=O)N3CCC[C@@H]4c5ccccc5C[C@@H]43)ccc2C1 96169398 TYOQTKLEGURLGY-YADHBBJMSA-N 329.443 4.591 0 1 EJAF Cc1ccc(Nc2ccc(-c3ccncc3Cl)nc2)c(C(=O)O)c1 114368543 MKXVTOOGTQZGNL-UHFFFAOYSA-N 339.782 4.547 0 1 EJAF Cc1nc(-c2ccccc2)sc1-c1cc(-c2ccccc2)[nH]c(=N)n1 473124685 OAFPIQICVCLFFM-UHFFFAOYSA-N 344.443 4.655 0 1 EJAF Fc1c(Br)cc2nc(/C=C/c3ccsc3)[nH]c2c1F 587024767 CEECQFINRYHWHO-OWOJBTEDSA-N 341.180 4.836 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccc(Cl)cc1)(C(C)C)O2 587378683 OWOOZQXVRABDTC-FQEVSTJZSA-N 343.854 4.833 0 1 EJAF CC(C)COc1cccc(OCc2nc3cnc4ccccc4c3[nH]2)c1 587565514 CKYUSYAVAXXLLZ-UHFFFAOYSA-N 347.418 4.725 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(C(F)F)c(C(=O)c3cn(C)nc3C)c2c1 587642407 NHRAXAUPQINSJE-SNVBAGLBSA-N 345.393 4.892 0 1 EJAF COc1ccc2c(c1)C[C@H](c1nc3ccc(Cl)c(C)c3[nH]1)CC2 587938251 RXTPNYHHBGJLOM-CYBMUJFWSA-N 326.827 4.806 0 1 EJAF COc1ccc(CC[C@@]2(C)c3c(F)cccc3C[C@@H]3CCCN32)cc1 963099441 HGDGGEHAHVPZCH-AVRDEDQJSA-N 339.454 4.703 0 1 EJAF CSc1nc2c(Cl)cc(C(F)(F)F)cc2c(O)c1C(C)=O 1857749339 XPVSNTNYYPVQJS-UHFFFAOYSA-N 335.734 4.537 0 1 EJAF COC(=O)C(=CCCC(C)=CCCC1=CC(=O)OC1)CCC=C(C)C 2356680643 PKZZHBFERJZKSI-UHFFFAOYSA-N 346.467 4.822 0 1 EJAF Cn1c(-c2ccccc2)cc2c3c(=O)cc(C(F)(F)F)[nH]c3ccc21 108434 BEGDHWULXQHTDE-UHFFFAOYSA-N 342.320 4.706 0 1 EJAF c1cc2nc(N3CCN(C4CC4)CC3)ccc2cc1C1CCCCC1 13607457 QUTAEBNYXKXKBI-UHFFFAOYSA-N 335.495 4.567 0 1 EJAF O=C(CCCCCCc1ccccc1)c1ncc(-c2cnccn2)o1 13611955 ZAPPBSXGACDLHL-UHFFFAOYSA-N 335.407 4.508 0 1 EJAF Cc1cc(O)c2c(c1)O[C@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(CO)C1=C2 14708686 XJWNZCLHCHZSKX-VLCRHTCISA-N 342.479 4.834 0 1 EJAF biogenic O=C(O)C1=Cc2cc([C@@H](C3CCCCC3)n3ccnc3)sc2CC1 28262459 ULIHGEPRSAKTSL-GOSISDBHSA-N 342.464 4.529 0 1 EJAF O=C1c2ccccc2[C@@H](O)[C@@H]1C1c2ccccc2C=Cc2ccccc21 28572710 IPZYFGSKGGEOJV-XZOQPEGZSA-N 338.406 4.848 0 1 EJAF Cc1cc(Nc2ccc(F)c(Cl)c2)c2c(ccc3[nH]cnc32)n1 39214825 WPUOXALFLJJUMI-UHFFFAOYSA-N 326.762 4.956 0 1 EJAF CC[C@H]1O[C@@H]2c3ccccc3CO[C@@H]2[C@H]1OCc1ccccc1Cl 103282120 HQIVWBJNNFRRJJ-ZRNYENFQSA-N 344.838 4.674 0 1 EJAF Cc1ccc(-c2cc([C@H](O)C[C@@H]3CCCCN3)c3ccccc3n2)cc1 169334799 LBYJCUPVTZVJIM-FDDCHVKYSA-N 346.474 4.776 0 1 EJAF CCCCC(=O)OC/C=C/c1ccc(OC(=O)CCCC)c(OC)c1 222326597 HBMREYWTTQZHBJ-CMDGGOBGSA-N 348.439 4.537 0 1 EJAF O=C(NCc1ccccc1Cl)c1nc2cc(Cl)ccc2s1 473247841 ITFCNVVDDXNRHL-UHFFFAOYSA-N 337.231 4.533 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CC)(c1cccc(F)c1F)CC2=O 587468591 YOECFGCOZPCTTN-HXUWFJFHSA-N 346.373 4.894 0 1 EJAF CCCCO[C@@H]1C[C@@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C1(C)C 587482048 RCDOKKXOCUIFAY-NQIIRXRSSA-N 346.467 4.664 0 1 EJAF CCCC[C@H](O)[C@@]1(CCCC)CC(=O)c2ccc(O)c(CCC)c2O1 587491448 WCARWYNXGYORTD-PZJWPPBQSA-N 348.483 4.790 0 1 EJAF COc1ccc2c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c[nH]c2c1 587526201 QDYOBFQYFWCCFB-OAQYLSRUSA-N 347.414 4.762 0 1 EJAF O=C1C[C@H](c2cnc(C3CC3)s2)Oc2c1ccc1c2CCCC1 587536129 RUGSQHAHANYVOC-MRXNPFEDSA-N 325.433 4.606 0 1 EJAF COc1ccc(-c2nc3cccc(C(F)(F)F)c3[nH]2)c(OC)c1C 587786976 IOBVCKRKXJRFIE-UHFFFAOYSA-N 336.313 4.574 0 1 EJAF CCOC(=O)CCCCC[C@@]1(C(C)C)NCCc2ccc(F)c(C)c21 962094623 UAHZDMGNXSWOIC-NRFANRHFSA-N 349.490 4.645 0 1 EJAF Cc1ccc2c3c1N(CC31CC1)[C@@]2(C)c1ccc(C(F)(F)F)cn1 963728185 GMGQVFIORAZHQH-QGZVFWFLSA-N 330.353 4.538 0 1 EJAF CCCCC(=C=C1CCCC[C@H]1O)[C@@H]1CCCN1C(=O)OC(C)(C)C 1659692 XEUXNAJQZBXTMJ-AOWWOYQVSA-N 349.515 4.963 0 1 EJAF CN(C)/C=C1\C(=O)N(c2cc(Cl)ccc2Cl)c2ccccc21 40496397 WZINWJPRJHFUFF-RAXLEYEMSA-N 333.218 4.574 0 1 EJAF Oc1cccc(CNCCCN(Cc2ccccc2)c2ccccc2)c1 45303040 JIANROMZEUMFHE-UHFFFAOYSA-N 346.474 4.579 0 1 EJAF Nc1nc(-c2cccc(Cl)n2)c(-c2ccnc3ccccc23)s1 45315988 BGWRJYYRBPCUPF-UHFFFAOYSA-N 338.823 4.656 0 1 EJAF CCOc1ccccc1-c1nc(CN[C@@H](C)C2CCCCC2)co1 72182377 FVUYYGDTDKWDML-HNNXBMFYSA-N 328.456 4.799 0 1 EJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@]34C[C@@H](CC[C@H]32)[C@](C)(O)C4)C1(C)C 85956299 ODNWYCSHXNROPY-QTHQPCJMSA-N 348.527 4.712 0 1 EJAF CN1[C@@H]2CC[C@@H]1[C@@H](CCC(=O)c1ccccc1)[C@@H](c1ccccc1)C2 100908682 BOTUPWAYGYHQRQ-CIAFKFPVSA-N 333.475 4.916 0 1 EJAF CCCCCCc1cc2ccccc2n1C(=O)C[C@@H](C)CC(=O)O 103270840 SSYVVEMBSUFIGD-OAHLLOKOSA-N 329.440 4.905 0 1 EJAF O=C(c1c[nH]c2ccccc12)N1CCC[C@H]2c3ccccc3CC[C@@H]21 117618234 VMCCUEXLCRYCPI-RXVVDRJESA-N 330.431 4.503 0 1 EJAF COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)c3cocc3CC[C@@H]12 141377054 IGYDONOPDSVEGH-NXIXHYNASA-N 330.468 4.879 0 1 EJAF CCC(=O)[C@@H]1[C@H](c2ccc(-c3ccccc3)cc2)C[C@H]2CC[C@H]1N2C 253635421 LRNCQOVFCDKBFQ-ADYITMSISA-N 333.475 4.899 0 1 EJAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cc(Cl)cc(C)c2[nH]1 586963656 PXVBSYVTFYCVAX-GFCCVEGCSA-N 348.859 4.572 0 1 EJAF COCCc1cnc2c(oc3ccccc32)c1-c1cccc(OC)c1 587364061 WPNUCZQODNSWNH-UHFFFAOYSA-N 333.387 4.846 0 1 EJAF CC[C@H](C)c1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC 587401441 YFEYIKHXIFLMSD-RNODOKPDSA-N 339.435 4.806 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C1(c3ccccc3)CCCC1)O2 587404655 GPNNFARPLBGVHR-OAQYLSRUSA-N 335.447 4.813 0 1 EJAF COc1cc2c3c(c1)O[C@]1(CCCc4ccc(C(C)C)cc41)[C@@H](C2)C3=O 587447256 ONNFJFFBLZZUJC-CVDCTZTESA-N 348.442 4.798 0 1 EJAF C[C@@H]1CCCC[C@@H]1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601167 FLDKUDZNHFIILW-VOJYLLLMSA-N 338.403 4.549 0 1 EJAF CC(C)[C@@H]1CCC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587601907 GDGMDBUZQSCLIC-UQASEVPWSA-N 338.403 4.549 0 1 EJAF Cc1cc(Cl)cc2c(C(=O)C(F)(F)F)c(-c3ccccn3)[nH]c12 587624658 QSLXIJPGIRZSBR-UHFFFAOYSA-N 338.716 4.937 0 1 EJAF Cc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587849836 WHIKNUYXKZLVLR-GLEZIHRCSA-N 340.261 4.582 0 1 EJAF CC(C)CN1[C@H](C)Cc2ccccc2[C@H]1c1ccc(/C=C/C(=O)O)cc1 653721930 MGDZEIOULYKLRY-BPOCNNFQSA-N 349.474 4.776 0 1 EJAF C[C@@H]1OC[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](N(C)C)CC[C@@]54C)[C@@H]2CC[C@H]13 2356477864 KZDQCMANBVVZQK-ALCLCTQTSA-N 343.555 4.894 0 1 EJAF CC(C)(C)c1noc(-c2ccoc2)c1C(=O)NCC1CCCCC1 775583 RUCOLHYOVKBUQC-UHFFFAOYSA-N 330.428 4.542 0 1 EJAF Cc1ccc2c(c1C)CN(CCCCN(C)C)C[C@@H]2c1ccccc1 38156044 ZIQVUHSXFIVRAX-HSZRJFAPSA-N 336.523 4.593 0 1 EJAF O=C(Nc1ccc2c(O)cccc2c1)c1cc2cc(Cl)ccc2[nH]1 40861042 VICCNECLQCWWKK-UHFFFAOYSA-N 336.778 4.932 0 1 EJAF CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@H]1c1ccc(Cl)cc1 53296097 PBNPPJKFHDZIRY-IBGZPJMESA-N 326.827 4.654 0 1 EJAF CCCOC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C)c1CC 95602518 CQCWSUYHQSDMBH-UHFFFAOYSA-N 345.464 4.746 0 1 EJAF COc1cc2c(cc1[C@@H](C)NCCc1ccccc1)C=CC(C)(C)O2 96932049 QFZDZMGQABEGRH-MRXNPFEDSA-N 337.463 4.773 0 1 EJAF Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCC[C@@]23CCN1Cc1ccccc1 100851624 OBRMIIBKUGYRAY-YTFSRNRJSA-N 333.475 4.651 0 1 EJAF FC(F)(F)Oc1cccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12 586885029 TURAEVBBDFBWJA-KVFJLYFUSA-N 336.357 4.929 0 1 EJAF Cc1ccc2nc(COc3ccccc3C3SCCS3)[nH]c2c1 587040507 HQLORVPPKJBXHQ-UHFFFAOYSA-N 342.489 4.929 0 1 EJAF Cc1cc(Cl)ccc1OCCCc1nc2cc(Cl)cnc2[nH]1 587066901 UHGAJTWOIBKZRM-UHFFFAOYSA-N 336.222 4.585 0 1 EJAF Clc1ccc2c(c1)C[C@H](c1nc3c(Cl)c(Cl)cnc3[nH]1)O2 587080807 PVDYKVFMFHLOSE-SNVBAGLBSA-N 340.597 4.594 0 1 EJAF Oc1c(F)cc(F)cc1-c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 587134338 ODAHYSPRXNLSMW-UHFFFAOYSA-N 348.658 4.886 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(-c3cccc(O)c3)c1)O2 587405025 USHCMQPNXCFFHH-OAQYLSRUSA-N 345.398 4.656 0 1 EJAF COc1cc2c3c(c1)O[C@](c1cc(C)sc1C)(C(C)C)[C@@H](C2)C3=O 587450988 HNRFJOARZTZNLC-JXFKEZNVSA-N 342.460 4.672 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCCCc3ccccc31)CC2=O 587479309 HUYOGPGRQPWWMO-JOCHJYFZSA-N 336.431 4.932 0 1 EJAF O=C1C[C@H](c2cc(Cl)nc(Cl)c2)Oc2c1ccc1c2CCCC1 587497955 HODSFMMTLMVCMQ-OAHLLOKOSA-N 348.229 4.974 0 1 EJAF O=C1CC2(CC(c3ccc(F)cc3)C2)Oc2c1ccc1c2CCCC1 587507471 MVVJAMXOQUUZEW-UHFFFAOYSA-N 336.406 4.986 0 1 EJAF O=C1C[C@]2(CCO[C@H](c3ccccc3)C2)Oc2c1ccc1c2CCCC1 587536677 VTUNFHXSNDBZBQ-GMAHTHKFSA-N 348.442 4.821 0 1 EJAF CC(C)C[C@]1(C(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601207 RMAHCGJIFLRRNK-GHTZIAJQSA-N 340.419 4.795 0 1 EJAF COc1ccccc1NC(=O)c1c(C)[nH]c2ccc(F)c(Cl)c12 587630772 CLWVLBNCIFYNQE-UHFFFAOYSA-N 332.762 4.530 0 1 EJAF Cc1ccc(C(=O)c2c(C(F)F)[nH]c3c(C(=O)O)cccc23)cc1C 587637721 ONTNHVMSVZAPTA-UHFFFAOYSA-N 343.329 4.652 0 1 EJAF COc1cccc([C@H](C)Cc2nc3cc(OC)c(Cl)cc3[nH]2)c1 587931812 OHVXAQPEBSWIQB-LLVKDONJSA-N 330.815 4.580 0 1 EJAF O=C1c2ccccc2-c2c1c(-c1ccc(F)cc1F)nc1cccnc21 653744996 NAVYDAWKWPGYPM-UHFFFAOYSA-N 344.320 4.786 0 1 EJAF CCCCCc1ccc(-c2cn(Cc3cccc(OC)c3)nn2)cc1 15937288 RQIKUZKJPUZMTN-UHFFFAOYSA-N 335.451 4.735 0 3 EJAF O=C(CCCCCCc1ccccc1)c1nnc(-c2cccs2)[nH]1 40394831 OWNLALGZNPYCKV-UHFFFAOYSA-N 339.464 4.909 0 1 EJAF O=C(Nc1ccc(Cl)cc1)Nc1cc2c3ccccc3nc-2c[nH]1 101243569 GQGZOEJMQCPFFD-UHFFFAOYSA-N 336.782 4.965 0 1 EJAF CCCN(CCC)C(=O)[C@H]1CCCc2c1c1ccccc1n2CC[18F] 102899549 PCAVTEZGSYPHGB-QWEHHPNSSA-N 343.477 4.679 0 1 EJAF CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(C)cccc32)cc1 116390666 NKWQDRBIKPNDGP-UXHICEINSA-N 340.419 4.614 0 1 EJAF Cc1cccc(N(C)C(=O)c2ccc(-c3cccc(C=O)c3)s2)c1 299836578 NQIVHTLYWPBQAT-UHFFFAOYSA-N 335.428 4.813 0 1 EJAF CCCN=c1[nH]cc(-c2ncccc2-c2ccccc2Cl)s1 473114906 PIZUVIAFHHXIPO-UHFFFAOYSA-N 329.856 4.769 0 1 EJAF CSCC(C)(C)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586968459 DPSWLYHUKHQQTC-UHFFFAOYSA-N 338.782 4.756 0 1 EJAF Cc1c(Cc2ccco2)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586991092 LJNRTCZIYDZQGE-UHFFFAOYSA-N 341.366 4.644 0 1 EJAF CCCc1c(COC)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587098206 VXGUMOMJHYLQFZ-UHFFFAOYSA-N 331.415 4.854 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)C[C@@H](C1CC1)CC3 587207988 PMNIKIOIODPYGS-AWEZNQCLSA-N 325.411 4.961 0 1 EJAF COc1ccc(C)cc1NCCCc1nc2cc(C)c(Cl)cc2[nH]1 587229220 SEQGJBUYTKSKOR-UHFFFAOYSA-N 343.858 4.886 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CCc3cc(C)c(C)cc31)CC2=O 587483236 PXAYFIJJWKPJJJ-QFIPXVFZSA-N 336.431 4.768 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cccc3cccnc13)CC2=O 587491428 SECBAIZZGAAWDB-IBGZPJMESA-N 333.387 4.599 0 1 EJAF COc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1Cl 587505830 LUXILAMYHZIRLL-GOSISDBHSA-N 342.822 4.934 0 1 EJAF Cc1cc(C)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587604015 TYFKQVSIRDYNGS-KNQAVFIVSA-N 346.382 4.712 0 1 EJAF Cc1cc([C@H]2c3c(F)cccc3C[C@H]3CCCN32)n(C2CCCC2)n1 963109471 UUUKKQPQQCWYSK-UTKZUKDTSA-N 339.458 4.556 0 1 EJAF Cc1ccc(N2C[N+](c3ccccc3)=NC(c3ccccc3)=N2)cc1 5850168 BVHSKOUODRZUBX-UHFFFAOYSA-N 327.411 4.931 0 1 EJAF COc1ccc2c([C@@H](C)C(=O)O)ccc(Cc3ccc(F)cc3)c2c1 26580168 STIBSAFLIMWLOH-CYBMUJFWSA-N 338.378 4.766 0 1 EJAF COc1ccc2c([C@H](C)C(=O)O)ccc(Cc3ccc(F)cc3)c2c1 26580169 STIBSAFLIMWLOH-ZDUSSCGKSA-N 338.378 4.766 0 1 EJAF CC(=O)[C@@H]1CC[C@H]2/C(=C/C=C3CCC4(CC3)OCCO4)CCC[C@]12C 26637191 SJOFXADKSOKBLK-NOZGVUINSA-N 344.495 4.962 0 1 EJAF C[C@@H](C=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 27431641 XVPJEGGIGJLDQK-BTVDGINQSA-N 328.496 4.970 0 1 EJAF CCc1ccc2c(c1)c(OC)c(C)c1nc(C(=O)c3ccccc3)cn12 28230351 ILXNCHCEFFAJEZ-UHFFFAOYSA-N 344.414 4.598 0 1 EJAF CCc1ccc(-c2ccncc2[C@H]2SCC(=O)N2CC(C)C)cc1 28819603 FIMWQCSECIZRBG-HXUWFJFHSA-N 340.492 4.541 0 1 EJAF CC(C)(C)n1nc(Cc2cccc3ccccc23)c2ccccc2c1=O 40810664 IOPXPKVLGCTEOF-UHFFFAOYSA-N 342.442 4.896 0 1 EJAF COc1ccc(-c2c3c(cc4c2[nH]c2ccccc24)COC3=O)cc1 64573626 UIDXBYYHDJGEOZ-UHFFFAOYSA-N 329.355 4.667 0 1 EJAF Cc1cccc(Nc2nc3nsnc3nc2Nc2cccc(C)c2)c1 82053112 BTDXEXIFJPEWGQ-UHFFFAOYSA-N 348.435 4.585 0 1 EJAF Cc1cccc(-c2ccc3nc(NC(=O)CCC4CCCC4)nn3c2)c1 96930088 YZEOCXFPBXKDOO-UHFFFAOYSA-N 348.450 4.614 0 1 EJAF CO[C@@H](c1cc(C)no1)c1ccccc1COc1cc(C)ccc1C 103171627 XDUCXRWDTLINGL-OAQYLSRUSA-N 337.419 4.915 0 1 EJAF Cc1ccc(/C(=C/c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1 103186570 INOACHRZBZNIFE-CJLVFECKSA-N 348.467 4.987 0 1 EJAF Fc1ccc(-c2cn3c(Cc4nc5ccccc5[nH]4)csc3n2)cc1 587165735 BGBZNJBPVCMWES-UHFFFAOYSA-N 348.406 4.669 0 1 EJAF Oc1ccc(Nc2cccc(-c3nc4cc(Cl)ncc4[nH]3)c2)cc1 587242934 ZRMVKBWETLSJLG-UHFFFAOYSA-N 336.782 4.728 0 1 EJAF CC[C@@H]1CCC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587357488 UPIMPRPNUGTXRG-RFVSGWPVSA-N 340.394 4.839 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1c(C)[nH]c4c(C)ccc(C)c14)[C@@H](C2)C3=O 587438995 SPYZAOLPDVNKJV-NYHFZMIOSA-N 347.414 4.590 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(CCCC[C@@H]1c1ccccc1)[C@@H](C2)C3=O 587448190 ZZUUPILQSNHLPQ-KGVIQGDOSA-N 334.415 4.539 0 1 EJAF C[C@H]1CCC[C@@H](C)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587601571 DOEMQRNCJLWNDD-UYELDUJUSA-N 338.403 4.549 0 1 EJAF CC[C@@H](C)c1nc2c(Br)ccc(Br)c2[nH]1 587956810 WTRMWPKIUMRHFN-ZCFIWIBFSA-N 332.039 4.601 0 1 EJAF COc1ccc2c(c1OC)[C@H](CCc1ccccc1C)N(C)[C@H](C)C2 962619732 GAYBRWXZDWRTSW-APWZRJJASA-N 339.479 4.563 0 1 EJAF COC(=O)C=C(C)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=C[C@@H](O)C[C@@H]21 2356657446 GORPKZYGDKNNSA-CXCDTWTDSA-N 334.500 4.656 0 1 EJAF O=C(Nc1ccccc1)Nc1nc(-c2ccccc2)nc2ccccc12 13672236 RYHVKZSRUDXURO-UHFFFAOYSA-N 340.386 4.941 0 1 EJAF COc1cccc(-c2cc3ccccc3nc2SCCN(C)C)c1 26377603 SIPUDFOKTDIYTR-UHFFFAOYSA-N 338.476 4.564 0 1 EJAF CC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(C)cc2C)c1=O 42966496 AIVCJNWFJCLYGU-MRXNPFEDSA-N 345.874 4.927 0 1 EJAF COc1ccc([C@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc1 43059881 PAILWWPOJHGXTM-HXUWFJFHSA-N 338.403 4.616 0 1 EJAF biogenic CCOc1ccccc1CNCc1coc(-c2ccccc2Cl)n1 72184271 IPFUDJBAISUFSB-UHFFFAOYSA-N 342.826 4.684 0 1 EJAF Fc1ccc(Oc2cc(NCc3ccccc3Cl)ncn2)cc1 82068293 KJKFFFLMAIRVGT-UHFFFAOYSA-N 329.762 4.674 0 1 EJAF CCc1ccc(S(=O)(=O)n2c3ccccc3c3ccccc32)cc1 96937726 PJRHTKPTSPPGCE-UHFFFAOYSA-N 335.428 4.594 0 1 EJAF O=C(O)Cc1cn(Cc2cccc(Cl)c2)c2cc(Cl)ccc12 103264220 IGMNWOCOPOSQLW-UHFFFAOYSA-N 334.202 4.624 0 1 EJAF CCCN=c1[nH]cc(-c2cnccc2-c2ccccc2Cl)s1 473113525 JCSCZLDSNAYKMX-UHFFFAOYSA-N 329.856 4.769 0 1 EJAF Clc1cc2nc([C@H]3SCCc4sccc43)[nH]c2nc1Cl 587037031 QLZRUOYQVSXVNM-JTQLQIEISA-N 342.276 4.705 0 1 EJAF COc1cncc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c12 587048653 JCDXNRZDPMDDSW-IUCAKERBSA-N 334.206 4.544 0 1 EJAF Cc1cc(C)c2[nH]c(-c3cccnc3NCc3ccccc3)nc2c1 587229955 NDEPZXGVSFFNLB-UHFFFAOYSA-N 328.419 4.854 0 1 EJAF c1cc2c3c(cc(-c4ccc(NC5=NCCCS5)cc4)nc3c1)CC2 587360309 MLLHEJOYMMCUFU-UHFFFAOYSA-N 345.471 4.905 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(N(C)C)c3ccccc13)O2 587388259 ZEQGTXRBPCFBLC-OAQYLSRUSA-N 346.430 4.503 0 1 EJAF COc1cc2c3c(c1)O[C@](c1cccs1)(C1CCCC1)[C@@H](C2)C3=O 587452024 QCORDRLUKUMPHD-MGPUTAFESA-N 340.444 4.590 0 1 EJAF C[C@]1(c2cc(F)c(F)c(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587505397 MQPLXHKBQRWKDH-HXUWFJFHSA-N 346.348 4.863 0 1 EJAF CCC1CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587603570 NPMSSVCZZRFOAJ-TUVDCLKLSA-N 338.403 4.693 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C2CCCCC2)N1 587821913 YPUDFPGNRQCRHC-PIGZYNQJSA-N 340.280 4.918 0 1 EJAF Cc1sccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587843207 HHKFBCLPIVQAIT-GLEZIHRCSA-N 340.261 4.582 0 1 EJAF COc1ccc(/C=C/Cc2nc3cc(Cl)cc(C)c3[nH]2)c(OC)c1 587929329 NEWIPVSHBWXEHR-SNAWJCMRSA-N 342.826 4.798 0 1 EJAF COc1cc2c(cc1OC)[C@H](C[C@H](C)c1ccc(C)o1)N(C)[C@@H](C)C2 962642497 VWEGJVNAHUHCGS-DEYYWGMASA-N 343.467 4.717 0 1 EJAF COc1cc(Br)cc2cc(-c3ccc4c(c3)OCO4)oc12 1772645928 YVDPUFUJTBCAPZ-UHFFFAOYSA-N 347.164 4.600 0 1 EJAF CCCCCCC(=O)CCCCCCCCC[C@H](CO)C(=O)O 2356326679 YDYXWQYQAICUMA-QGZVFWFLSA-N 328.493 4.730 0 1 EJAF CCCN1CC[C@](C)(C(=O)Nc2ccccc2Oc2ccccc2)C1 61904375 IWCYMPHGSJJHEB-NRFANRHFSA-N 338.451 4.539 0 3 EJAF CC1=C(/C=C/C(C)=C/C=C\C(C)=C/C(=O)NCCO)C(C)(C)CCC1 5766248 JOSHOGBFUULHNI-SRLIEGGQSA-N 343.511 4.627 0 1 EJAF CCCN(CCC)CCc1ccc(O)c(OCCc2ccccc2)c1 13795822 DMVMWWXQRZDRJE-UHFFFAOYSA-N 341.495 4.678 0 1 EJAF C/C(=C/CC/C(C)=C/COC(=O)CC(C)C)COC(=O)CC(C)C 15120323 JEJKMYCLMRJPPT-ASKQTUSVSA-N 338.488 4.838 0 1 EJAF CCc1cc2cc(C(=O)C3CCC(OC)CC3)ccc2nc1CC 28097630 GMANOBSQEZOVMG-UHFFFAOYSA-N 325.452 4.748 0 1 EJAF Cc1cc2oc(=O)c(Cc3cccc4ccccc34)c(O)c2cc1C 45254451 CLIXIKBUGAHFJT-UHFFFAOYSA-N 330.383 4.859 0 1 EJAF in-vitro CCOc1cccc(-c2nc(CN[C@@H](CC)c3ccccc3)co2)c1 72186402 CXKCVAVLOOUXTP-FQEVSTJZSA-N 336.435 4.981 0 1 EJAF CC[C@H]1O[C@@H]2c3ccccc3CO[C@@H]2[C@H]1O[C@@H]1CCc2ccccc21 103280464 GVDNWSMPZPZOBV-YXIAPDDASA-N 336.431 4.508 0 1 EJAF COc1cc(-c2ccc3ncnc(Nc4ccccc4)c3c2)ccc1O 143016372 ZYIVFBQMIVATBO-UHFFFAOYSA-N 343.386 4.755 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1[C@@H](O)C=C(C)C[C@@H]21 238752921 URRJUSLCXVXZOX-KNBMTAEXSA-N 330.468 4.707 0 1 EJAF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3c(O)cccc3[nH]2)cc1 586880092 MKZOSIAZGYNMAX-UHFFFAOYSA-N 344.370 4.609 0 1 EJAF O=c1ccc2cc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)ccc2o1 586916623 OKWBDRMUVKTHQC-UHFFFAOYSA-N 331.158 4.643 0 1 EJAF Cc1ncsc1-c1c[nH]cc1-c1nc2ccc(Cl)c(C)c2[nH]1 587027992 LAKOKWMHLHHTKJ-UHFFFAOYSA-N 328.828 4.952 0 1 EJAF CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3ccc(F)c(F)c3[nH]2)c1 587052073 XONIXWVURYEJJS-UHFFFAOYSA-N 349.768 4.756 0 1 EJAF Cc1cnc(Cl)c2nc(-c3cc(-c4cccc(Cl)c4)[nH]n3)[nH]c12 587068255 NPUURJZNZINEJZ-UHFFFAOYSA-N 344.205 4.630 0 1 EJAF CCCC[C@]1(c2ccc(F)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587427959 KMNUJJKVDWVEER-DYESRHJHSA-N 340.394 4.667 0 1 EJAF CCC[C@@]1(c2cc(C)sc2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587454434 YSZKTUBHXFUFBE-UZLBHIALSA-N 342.460 4.817 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CC)(c1cc(F)cc(F)c1)CC2=O 587468522 VWHUKERASQUBFJ-FQEVSTJZSA-N 346.373 4.894 0 1 EJAF CC1(C)Cc2cccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2O1 587534722 FPCQHZBHCPVZKH-HXUWFJFHSA-N 348.442 4.985 0 1 EJAF Cc1cc2c(cc1F)[C@@](c1ccc(F)cc1)(C1CCCC1)NCC2 962296356 GCPUBJPZWYFSKP-NRFANRHFSA-N 327.418 4.853 0 1 EJAF COc1ccc2c3ccnc(C)c3n(C(=O)c3ccc(C)cc3)c2c1 1857561696 INQADNVWXFMANX-UHFFFAOYSA-N 330.387 4.503 0 1 EJAF COc1cc(O)ccc1C=CC(=O)O[C@@H]1C[C@@H](C(C)(C)C)CC[C@H]1C 2356546551 NESKYDQMVVKVSK-UWWQBHOKSA-N 346.467 4.808 0 1 EJAF Cc1coc2c1[C@H](OC(=O)CC(C)C)[C@@]1(C)C(=CCC[C@@H]1C)C2=O 14453066 FWENKENVKHNNFP-QTJFZDIUSA-N 330.424 4.777 0 1 EJAF biogenic C[C@@H]1CCC2=C(CCC[C@]2(C)C(=O)O)[C@@]1(C)CC(=O)c1ccoc1 15164404 UYLPOJLFURHUGB-CWVNLOTRSA-N 330.424 4.860 0 1 EJAF biogenic C[C@H]1[C@H]2Cc3ccc(SC(=O)C(C)(C)C)cc3[C@]1(C)CCN2C 29397420 RONZGPHCUYDSMY-WSXQUGQNSA-N 331.525 4.505 0 1 EJAF Cc1n[nH]cc1-c1ccc2nc([C@H]3COc4ccccc4C3)sc2c1 49033635 HYYCOZGWOGLTMB-OAHLLOKOSA-N 347.443 4.714 0 1 EJAF Clc1ccc(-c2nc(CN[C@H]3C[C@H]4CC[C@@H]3C4)co2)c(Cl)c1 72185073 XCKKTSDUNPCBLA-USBNGQNGSA-N 337.250 4.927 0 1 EJAF CCCN(CCC)C(=O)[C@H]1CCCc2c1c1ccccc1n2CCF 73199050 PCAVTEZGSYPHGB-KRWDZBQOSA-N 344.474 4.679 0 1 EJAF Cc1cc(O)c2c(c1)O[C@@]1(C)CC[C@H]3C(C)(C)CCC[C@@]3(CO)C1=C2 85553953 XJWNZCLHCHZSKX-NYVOZVTQSA-N 342.479 4.834 0 1 EJAF Cc1cccc([C@@H](OC2C[C@H]3CC[C@H](C2)N3C)c2ccc(F)cc2)c1 100834396 SGOBSDZEJZRANP-SJBKTWHCSA-N 339.454 4.865 0 1 EJAF C[C@H]1CCCC[C@H]1NC(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1 103288730 JKXCORRVLFGYSE-TVQRCGJNSA-N 325.239 4.783 0 1 EJAF CC[C@@H](C)C(=O)c1c(O)cc(O)c2c1O[C@@]1(C)CCCC(C)(C)[C@@H]1C2 215708725 OHOUGQQSZUNTBK-PKQAIAMASA-N 346.467 4.847 0 1 EJAF CCCOC(=O)[C@H](C)c1ccc2c(c1)SC[C@@H]1CCCC[C@H]1C2=O 253637506 GKSPKJMGNMMELS-VNQPRFMTSA-N 346.492 4.838 0 1 EJAF Cc1ccc(-c2ccc(-c3nc4cc([C@@H](N)N=O)ccc4[nH]3)cc2)o1 586903263 NJYWKDNRIZYGNJ-SFHVURJKSA-N 332.363 4.522 0 1 EJAF O=C(O)c1cc(F)cc2nc(-c3cccc(-c4ccsc4)c3)[nH]c12 587026201 SLIBTZZPBJTPDD-UHFFFAOYSA-N 338.363 4.796 0 1 EJAF COc1ccc2nc(-c3nc4c(C(F)(F)F)cccc4[nH]3)sc2c1 587036064 ZLPSXRAIYMIKCQ-UHFFFAOYSA-N 349.337 4.867 0 1 EJAF Fc1cc(F)c2[nH]c(-c3cc(-n4cccc4)ccc3Cl)nc2c1 587050397 NBSLVFMOSAWXBL-UHFFFAOYSA-N 329.737 4.952 0 1 EJAF Cc1ccc2c3c(c(C4CCOCC4)cnc13)-c1ccccc1C2=O 587100532 CEEXFEJXJCNKTA-UHFFFAOYSA-N 329.399 4.649 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1cc(Cl)cc(C)c1Cl)[C@@H](C2)C3=O 587421882 NOZQYQBTCUEPHB-SCLBCKFNSA-N 349.213 4.799 0 1 EJAF COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(Cl)c1 587506803 PERRZMUXQRRDDI-IBGZPJMESA-N 342.822 4.934 0 1 EJAF Fc1ccc2c(CC3OCCCO3)c(-c3ccccc3Cl)[nH]c2c1 587633261 XAFMAHJQXTZMSJ-UHFFFAOYSA-N 345.801 4.933 0 1 EJAF CC[C@@]1(Cc2nc3cccc(Cl)c3[nH]2)CC(=O)c2ccccc2C1 587960683 NCKUYSNYQKAAJR-FQEVSTJZSA-N 338.838 4.984 0 1 EJAF CCCCC=CCCCCCCC[C@H](OC(C)=O)[C@H](C)NC(C)=O 2356664392 STBFZRMOGBUGJO-PXNSSMCTSA-N 339.520 4.920 0 1 EJAF N[C]1Sc2ccccc2N1CC(=O)c1ccc(-c2ccccc2)cc1 2356833372 YXYZZHREBCQLCC-UHFFFAOYSA-N 345.447 4.554 0 1 EJAF O=[N+]1C=C(c2ccc(Oc3ccccc3)cc2)N(O)[C@@H]2CCCC[C@@H]21 4196087 SYKHCFJZIVVBHU-RBUKOAKNSA-N 337.399 4.572 0 3 EJAF Clc1ccc(C[C@H]2NCCc3c2[nH]c2ccccc32)cc1Cl 26669535 DVJWZFAPILAIAT-QGZVFWFLSA-N 331.246 4.904 0 1 EJAF O=C(c1cccc(OCc2ccccc2)c1)c1nc2ccccc2o1 28710773 KTPKUNVIXLQYQA-UHFFFAOYSA-N 329.355 4.638 0 1 EJAF O=[S@](c1ccccc1)c1ccc(/C=C/c2ccc(F)cc2F)nc1 28889373 DLASHKPJUVPKQY-UMESLIDUSA-N 341.382 4.697 0 1 EJAF Cc1ccc2c(=S)n(-c3ccc(C(C)(C)C)cc3)c(=O)oc2c1 64560696 QXZYASVWJGLOIH-UHFFFAOYSA-N 325.433 4.919 0 1 EJAF O=C1CN(Cc2ccccc2)C[C@@H]1C(c1ccccc1)c1ccccc1 72115012 GRFYEHKKMMKGFN-QFIPXVFZSA-N 341.454 4.520 0 1 EJAF CC[C@H](C(=O)Nc1ccccc1N1CCCC1)c1ccc(F)c(F)c1 95555786 VCUUZUNHOYTRDJ-HNNXBMFYSA-N 344.405 4.697 0 1 EJAF FC(F)(F)C(F)(F)c1cc2nc(/C=C\c3ccsc3)[nH]c2cn1 587025119 HFCFDVMYALHTHI-UPHRSURJSA-N 345.296 4.844 0 1 EJAF Oc1nccc2[nH]c(-c3ccc(-c4cc(Cl)ccc4Cl)o3)nc12 587050455 KYJSMXAAHHTZKN-UHFFFAOYSA-N 346.173 4.897 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(Cl)c(Cl)c1)O2 587376178 QKOJKPSHGODGCP-QGZVFWFLSA-N 336.218 4.765 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)[nH]c3ccc(Cl)cc13)O2 587380685 XEDZBAVLECTGQY-KRWDZBQOSA-N 340.810 4.727 0 1 EJAF CC[C@@]1(c2cccc(Cl)c2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428179 XSEHREXJNFTBEU-YJYMSZOUSA-N 346.785 4.541 0 1 EJAF Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)N[C@H](C)c1ccccc1 587631399 LCPKYHRZUSGQPK-SNVBAGLBSA-N 330.790 4.760 0 1 EJAF Cc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587816490 YWPFWWBJOKPCQJ-XIKOKIGWSA-N 348.259 4.694 0 1 EJAF CO[P@](=O)(c1ccc2nc(-c3ccc(F)cc3)oc2c1)C(C)C 1911574260 RLZTZTFJPJEJPR-QHCPKHFHSA-N 333.299 4.592 0 1 EJAF NC(COc1cccc2ccccc12)COc1cccc2ccccc12 2178320103 HTIWEQYTXMOQLJ-UHFFFAOYSA-N 343.426 4.778 0 1 EJAF C[C@@]12C[C@@H](NC(=O)N1c1cccc(Cl)c1)c1cc(Cl)ccc1O2 422935 GQFMIUCICPPNOR-RHSMWYFYSA-N 349.217 4.763 0 1 EJAF CC1(C)[C@H]2Cc3cc(O)ccc3[C@]1(C)CCN2CCc1ccccc1 13475601 ATFJOLYMKGOWSP-GGAORHGYSA-N 335.491 4.549 0 1 EJAF CCCCc1cnnn1-c1c(Cl)cc(Br)cc1Cl 28825640 JOZVKTPIHGTDAV-UHFFFAOYSA-N 349.059 4.679 0 1 EJAF CCCC[C@]1(OC(C)=O)CCN2C[C@H](c3ccccc3)CC[C@H]2C1 29472294 FKTGNPAKYHLHDG-HKBOAZHASA-N 329.484 4.521 0 1 EJAF Cc1cc2c(s1)CN(C)C[C@]2(C)c1ccc(Br)cc1 38157565 QAOGSHJUYOKXPN-MRXNPFEDSA-N 336.298 4.570 0 1 EJAF Cc1cc2c(c(S)n1)C(=O)O/C2=C\c1cc2ccccc2s1 40379105 JAGQZEUVWZDNPV-JYRVWZFOSA-N 325.414 4.562 0 1 EJAF O=c1c2ccccc2c(Cc2ccccc2Cl)nn1-c1ccccc1 40763422 QQSDIHKANHTPIR-UHFFFAOYSA-N 346.817 4.630 0 1 EJAF COc1ccc2c3cc(C=O)c(OC)c(CC=C(C)C)c3n(C)c2c1 72114268 BCJZAHCTJNNSIX-UHFFFAOYSA-N 337.419 4.670 0 1 EJAF C1=C/CNc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1 82153380 USIDNFXDNPBRBR-OWOJBTEDSA-N 344.418 4.638 0 1 EJAF C[C@@H]1C(=O)N(C2CCN(C3CCCCCCC3)CC2)c2ccccc21 98081811 YLJQVYWTNUVLEP-KRWDZBQOSA-N 340.511 4.714 0 1 EJAF CCN(CC)c1cccc(OCc2cc(=O)oc3ccc(C)cc23)c1 103201534 NZJPGYMEOSAPEF-UHFFFAOYSA-N 337.419 4.527 0 1 EJAF COc1cc(Cl)ccc1-c1nc2cc(C(F)(F)F)ccc2[nH]1 316846808 NJWJMZFGSZQUCX-UHFFFAOYSA-N 326.705 4.911 0 1 EJAF CCc1oc2ccccc2c1-c1nc2cc3c(cc2[nH]1)OCCCO3 586903273 IALULKJWKOXQPR-UHFFFAOYSA-N 334.375 4.700 0 1 EJAF CCC1=Cc2nc3ccc(O)c4c3c(c2CC1)-c1ccccc1C4=O 586991005 PYEWSUANRQBNLY-UHFFFAOYSA-N 327.383 4.891 0 1 EJAF Cc1cc(C)c2[nH]c(-c3ccccc3OCc3cscn3)nc2c1 587029015 DNRFFWBSQARWCR-UHFFFAOYSA-N 335.432 4.882 0 1 EJAF Clc1cccc(/C=C\c2nc3cc4cn[nH]c4cc3[nH]2)c1Cl 587053419 CZBLBDGWQUITAM-PLNGDYQASA-N 329.190 4.916 0 1 EJAF Cc1cc2[nH]c([C@H](C)CC(=O)c3ccc(Cl)cc3)nc2c(C)n1 587069971 NGOXMPJONPMQOP-SNVBAGLBSA-N 327.815 4.605 0 1 EJAF Cc1ccc2c3c(cc(C4(O)CCCCC4)nc13)-c1ccccc1C2=O 587100739 GXAQIIRUQMQSIF-UHFFFAOYSA-N 343.426 4.906 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@H](O)CCCCC3 587205949 FDCPYSAZXVTVMM-GOSISDBHSA-N 329.399 4.596 0 1 EJAF Nc1ccc(Cl)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587503568 VFWPUPBPAVAAHD-GOSISDBHSA-N 327.811 4.508 0 1 EJAF O=C1C[C@H](c2cc3c(F)cccc3[nH]2)Oc2c1ccc1c2CCCC1 587507362 MHYBBOLAIHHBIL-HXUWFJFHSA-N 335.378 4.892 0 1 EJAF CCc1c(-c2cn(CC(=O)O)c3ccccc23)[nH]c2cc(F)ccc12 587636392 ZROLHJKWAQFQLJ-UHFFFAOYSA-N 336.366 4.576 0 1 EJAF O=C(O)c1cccc2c(CF)c(-c3ccccc3Br)[nH]c12 587638042 SVQBMIBERZQCSE-UHFFFAOYSA-N 348.171 4.765 0 1 EJAF COc1ccc2c(c1)C[C@@H](c1nc3cc(Cl)nc(Cl)c3[nH]1)CC2 587937768 NMZCKJCVSSPDDB-JTQLQIEISA-N 348.233 4.546 0 1 EJAF Clc1c[nH]c2nc(/C=C/c3ccccc3Oc3ccccc3)nc-2n1 587949211 BNTGHRRJWNWYMB-ZHACJKMWSA-N 348.793 4.921 0 1 EJAF CCc1ccc([C@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)s1 962701711 LMJDIFSZMAWDAA-ORAYPTAESA-N 347.524 4.903 0 1 EJAF C[C@@]1(Cc2ccc(Cl)cc2)c2c(F)cccc2C[C@H]2CCCN21 963099564 IBAJPHIJUXGUCV-YLJYHZDGSA-N 329.846 4.958 0 1 EJAF COc1ccc(-c2ccc(C(=O)N3CCCc4ccccc43)o2)cc1 1857633863 URZZLWJHJGCLER-UHFFFAOYSA-N 333.387 4.548 0 1 EJAF CC[C@H](C)C[C@H](C)C=CCC[C@H](O)[C@H](Cc1ccc(O)cc1)N(C)C 2356414476 KUPOHNLIXOKKCF-UDKICSLYSA-N 347.543 4.635 0 1 EJAF O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cc1O 1704436 OKSXGOLSKDABPC-UHFFFAOYSA-N 331.586 4.996 0 1 EJAF Cc1cc(CCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1 13558857 ATPKCBHYEIYBSL-UHFFFAOYSA-N 326.436 4.740 0 1 EJAF O=C(OCc1ccc(Oc2ccccc2)cc1)c1cccc(S)n1 28969262 UEHKLPHNSUXLCL-UHFFFAOYSA-N 337.400 4.520 0 1 EJAF Clc1ccc(O[C@H](c2ccncc2)C2CCNCC2)c(Cl)c1 42921795 IEAAUYDUGMCSHI-QGZVFWFLSA-N 337.250 4.508 0 1 EJAF CCCCNc1ncc(-c2ncc(CC)s2)c(-c2ccco2)n1 82165234 OJPQIBIQLDRKGX-UHFFFAOYSA-N 328.441 4.635 0 1 EJAF Clc1ccc(-c2cn3nc(Cc4ccccc4)sc3n2)cc1 299819679 DDEXZELLJOMKGH-UHFFFAOYSA-N 325.824 4.702 0 1 EJAF O=C(O)Cn1c(-c2ccccc2)cc(-c2ccco2)c1-c1ccco1 299824352 APCDQBQBYNGIDS-UHFFFAOYSA-N 333.343 4.760 0 1 EJAF CCO[C@@H](C)c1nc(C)c(-c2nc3cnc4ccccc4c3[nH]2)s1 587015132 YCDYWTWWODVMCM-NSHDSACASA-N 338.436 4.641 0 1 EJAF CCCC[C@H]1Cc2ccccc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587407552 KFEHYBPCTWZZPS-KSFYIVLOSA-N 335.447 4.800 0 1 EJAF Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C 587603478 PJFCCALITGVNIH-DENIHFKCSA-N 346.382 4.712 0 1 EJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1C1CCCCCC1 587603900 QBZQJZNDKUKMNI-RXVVDRJESA-N 338.403 4.693 0 1 EJAF CC[C@H](C)c1ccc2[nH]c(-c3cc(F)ccc3O)c(CC(=O)O)c2c1 587643561 VNESFCCFYMIITI-NSHDSACASA-N 341.382 4.820 0 1 EJAF COc1ccc2c(c1)C[C@@H](c1nc3c(Cl)cnc(Cl)c3[nH]1)CC2 587937043 GQUFPVXBMATTAF-JTQLQIEISA-N 348.233 4.546 0 1 EJAF CCc1ccc(CC)n1C[C@H](c1cccc(Br)c1)N(C)C 587938827 CKOGWLUQHTYLOI-GOSISDBHSA-N 349.316 4.678 0 1 EJAF CC(=O)c1c(O)cc(C)o/c1=N\c1ccc(Oc2ccccc2)cc1 617963234 TYKJSWSFEHIWMT-MRCUWXFGSA-N 335.359 4.521 0 1 EJAF FC(F)[C@H]1CCCC[C@]12c1ccsc1CCN2Cc1cccnc1 962996533 JVXGZGFLNZYFBS-APWZRJJASA-N 348.462 4.852 0 1 EJAF Cc1cnc([C@@H](CC(=O)O)c2cccc(-c3ccccc3F)c2)s1 1772647713 HKCCFRXOQYGYJU-INIZCTEOSA-N 341.407 4.864 0 1 EJAF COc1ccccc1-c1cc(-c2ccc(OC(F)(F)F)cc2)[nH]n1 1857598090 ZJJIZSJTZFIKGI-UHFFFAOYSA-N 334.297 4.651 0 1 EJAF NC(COc1ccc2ccccc2c1)COc1ccc2ccccc2c1 2178320246 RURCDYJJPDKYGR-UHFFFAOYSA-N 343.426 4.778 0 1 EJAF CC(C)=CCCC(C)=CC[C@]12CCN(C)[C@H]1Nc1cccc(O)c12 2356339847 YXIHGJWSWBHRIE-NHCUHLMSSA-N 326.484 4.800 0 1 EJAF CC(=O)O[C@@H]1C[C@]2(C)CC[C@]3(C)CC(=O)[C@]4(C)C[C@@H]4[C@@H]3[C@@H]2[C@@H]1C(C)C 2356381669 VAKZLPFJGPSCJW-UCYIBURDSA-N 346.511 4.632 0 1 EJAF CCCCN(CCCC)C[C@H](O)c1cc(Cl)cc2cccnc12 5973419 UVDNWEUNSOTXKL-SFHVURJKSA-N 334.891 4.824 0 1 EJAF O=C(C[C@H](C(=O)c1cccs1)c1ccccc1)c1ccccc1O 6582089 JPGNCOUKNQQTIF-INIZCTEOSA-N 336.412 4.693 0 1 EJAF C[C@H]1c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2NC(C)(C)C1(C)C 13778394 RJAYIUMTPVLORX-VIFPVBQESA-N 338.373 4.881 0 1 EJAF CC(C)[C@]1(O)CCN2C[C@@H](c3ccc(Cl)cc3Cl)CC[C@@H]2C1 29464009 MNRCVUCBIWYZJB-JOQOYGCGSA-N 342.310 4.722 0 1 EJAF COc1cc(/C=C\c2cc(O)c3ccsc3c2)cc(OC)c1OC 38343006 PEXHXKNLHNMUNN-PLNGDYQASA-N 342.416 4.803 0 1 EJAF CCSc1nnc([C@H](C)Oc2ccc3ccccc3c2)n1CC 45290253 XKCCDCOYMYCUBX-ZDUSSCGKSA-N 327.453 4.703 0 1 EJAF Cc1nnc(Cc2ccc(-c3ccccc3)cc2)n1-c1ccccc1F 66101996 SUEUOXMHIQXMBH-UHFFFAOYSA-N 343.405 4.973 0 1 EJAF O=C(CC1CCCCC1)Nc1nnc(-c2ccc3c(c2)CCCC3)o1 95665417 OXTXBXFARCXPSL-UHFFFAOYSA-N 339.439 4.524 0 1 EJAF Cc1ccc2nc(NC(=O)[C@H](C)c3ccc(CC(C)C)cc3)[nH]c2c1 299840148 URTGDFMEUDXHIV-OAHLLOKOSA-N 335.451 4.812 0 1 EJAF Cc1ccc(SCc2nc3cncc(Br)c3[nH]2)c(C)c1 586963949 RYXWHDWEVADPDX-UHFFFAOYSA-N 348.269 4.630 0 1 EJAF COc1cc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)cc(Cl)c1O 587045843 GHXCYBZVVJPFRV-UHFFFAOYSA-N 343.597 4.904 0 1 EJAF Clc1ccc(CN2CCC[C@H]2c2nc3ccnc(Cl)c3[nH]2)cc1 587073071 APCGQFZEIGDUON-AWEZNQCLSA-N 347.249 4.602 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(Cl)cc(Cl)c1)O2 587378407 ONJONIPIKVPWRR-KRWDZBQOSA-N 336.218 4.765 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCc3ccc4ccccc4c31)O2 587406048 DGRBFEAAPFWPGV-JOCHJYFZSA-N 329.399 4.537 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cccc(OC(F)F)c1)CC2=O 587464800 ADNDONWLGCDYIF-KRWDZBQOSA-N 348.345 4.653 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(F)cc1F)CC2=O 587466197 KJXVQMVFTHLRRT-LJQANCHMSA-N 332.346 4.504 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1[nH]c(C)c(CC)c1C)CC2=O 587479931 BAYMMIBGAHVVDU-GOSISDBHSA-N 327.424 4.559 0 1 EJAF C[C@]1(c2ccc(Cl)c(N)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587505826 LSMFKXHTXPKKFL-HXUWFJFHSA-N 341.838 4.682 0 1 EJAF CC[C@]1([C@@H]2CC2(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587815912 RDSNIDGMHUITBK-MNRXQERYSA-N 340.280 4.774 0 1 EJAF CC(C)C[C@H](C)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587819348 MAGFCJCDQVYWKG-USBNGQNGSA-N 328.269 4.846 0 1 EJAF Cc1ccc([C@@H]2C[C@@H]2C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1 587874934 JTTXHHCRGUVARP-GJZGRUSLSA-N 334.350 4.547 0 1 EJAF C[C@@H](Cn1cc(Cl)cn1)c1nc(-c2cc(F)ccc2F)cs1 587921721 UVALDQZRJZXCME-VIFPVBQESA-N 339.798 4.742 0 1 EJAF Cc1cccc(-c2n[nH]cc2[C@H]2c3c(F)cccc3C[C@H]3CCCN23)c1 963114596 UXROQSRKYZKZNU-VGSWGCGISA-N 347.437 4.634 0 1 EJAF Fc1ccc(NCc2ccc(CNc3ccc(F)cc3)nc2)cc1 1857600486 BYENKVMONQYFSG-UHFFFAOYSA-N 325.362 4.584 0 1 EJAF O=C(OCc1cccc(Oc2ccccc2)c1)c1cccc(S)n1 28969256 HWVLDNSMUHAKFF-UHFFFAOYSA-N 337.400 4.520 0 1 EJAF Nc1ccc(-c2cc3c(Nc4cccc(Cl)c4)ncnc3[nH]2)cc1 38391737 UZDFIMXOVIIKQO-UHFFFAOYSA-N 335.798 4.604 0 1 EJAF Nc1ccc(-c2cn3c(n2)sc2cc(Br)ccc23)cc1 71341939 XFOXWGZVQYVSIG-UHFFFAOYSA-N 344.237 4.561 0 1 EJAF COC(=O)/C=C(\C)CC[C@@]1(C)[C@@H](C)CC[C@@]2(C)C(C(=O)O)=CCC[C@@H]12 82123259 CCDSRPQULZAXRF-BQRWMPRXSA-N 348.483 4.749 0 1 EJAF CCCCc1cn([C@H](C)c2ccc3c(c2)c2ccccc2n3C)nn1 84669031 AHDGYVBLSIYCNT-OAHLLOKOSA-N 332.451 4.875 0 1 EJAF CN1[C@H]2CC[C@@H]1C[C@H](N[C@H](c1ccccc1)c1ccc(Cl)cc1)C2 101061078 NIYGPRSVPKAIKA-PLACYPQZSA-N 340.898 4.644 0 1 EJAF C[C@@H](Oc1ccc(F)cc1)c1nc2c(Cl)c(Cl)cnc2[nH]1 587169421 VLZDESYHCXUNEP-SSDOTTSWSA-N 326.158 4.544 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(Cl)nc1C)CC2=O 587463318 WOEWYISWXLLZGR-IBGZPJMESA-N 345.826 4.582 0 1 EJAF CCCCOc1cc([C@@H]2NCCc3cc(Cl)ccc32)ccc1OC 963391628 VUGYDULCDDKHKP-FQEVSTJZSA-N 345.870 4.763 0 1 EJAF CCCC(=O)Nc1ccc2c(c1)-c1cccc3c1[C@@H](C2)N(CCC)CC3 1911576612 REMYZYRUNMOWHV-OAQYLSRUSA-N 348.490 4.958 0 1 EJAF CC(C)=CCCC(=CCCC(C)=CCCC1=CCOC1=O)C(=O)O 2356740443 JDTDVNSTIWIUGF-UHFFFAOYSA-N 332.440 4.734 0 1 EJAF COc1c(O)c(C(C)C)c(O)c2c1[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O 14774474 DTHWSUAQUGVGLC-ZSEKCTLFSA-N 346.467 4.900 0 1 EJAF biogenic OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cncs1 27434162 PGSFCLGZKJSIPP-UHFFFAOYSA-N 336.243 4.734 0 1 EJAF O=c1cc(-c2ccc(-c3ccccc3)cc2)oc2cc(O)cc(O)c12 38541619 CKJVGRBXUYGKBA-UHFFFAOYSA-N 330.339 4.538 0 1 EJAF Cc1ccc([C@@H]2[C@H](OCc3ccccc3)COCN2CC(C)C)cc1 40430765 SKFAIAVOXILLIZ-FGZHOGPDSA-N 339.479 4.567 0 1 EJAF CCCC[C@@H](O)CCCC[C@@H](CCCCCCC(=O)O)C(C)=O 59903737 SCMPVCDXULBAKH-QZTJIDSGSA-N 328.493 4.728 0 1 EJAF CNc1nc2cnc(Nc3ccc(Oc4ccccc4)cc3)cc2n1C 74388267 YHJQAJQPBZEXJK-UHFFFAOYSA-N 345.406 4.546 0 1 EJAF Oc1ccc(-c2cc(-c3cccnc3)cc(-c3ccccc3O)n2)cc1 473135413 OYBVLTHSBJJHFV-UHFFFAOYSA-N 340.382 4.889 0 1 EJAF O=C(O)/C=C\c1ccccc1-c1nc2cc(Cl)cc(Cl)c2[nH]1 586881380 DNNPXTMIYKFMFY-WAYWQWQTSA-N 333.174 4.635 0 1 EJAF Cc1ccc([C@H](C)[C@@H](O)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1 586892232 VZICVWKIWVWYOD-MEDUHNTESA-N 334.341 4.727 0 1 EJAF C[C@@H](SCc1ccccc1)c1nc2cc(C(F)(F)F)ncc2[nH]1 586962506 FQQUIDVMSCPFNR-SNVBAGLBSA-N 337.370 4.971 0 1 EJAF C[C@@H](c1nc2cc(Cl)cnc2[nH]1)c1ccccc1C(F)(F)F 587097310 ISVTYGZOYZFKAX-MRVPVSSYSA-N 325.721 4.782 0 1 EJAF Cc1cc(F)c2[nH]c(/C=C\c3c(F)c(F)c(F)c(F)c3F)nc2c1 587134149 JOWHUYVNMGWUPK-IHWYPQMZSA-N 342.242 4.876 0 1 EJAF Cc1cc(Br)c2[nH]c(CCc3ccccc3F)nc2c1 587151440 YNKFTLYNPILXFT-UHFFFAOYSA-N 333.204 4.558 0 1 EJAF Cc1ccc(C)c2[nH]c([C@@H](C(C)C)N(C)C(=O)OC(C)(C)C)nc12 587197611 KKTOVJZXJWULLH-MRXNPFEDSA-N 331.460 4.744 0 1 EJAF CC[C@H](OC)c1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587401953 UDCSVHAPLLFVOU-FPOVZHCZSA-N 339.435 4.555 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1cnc(Cl)c(C)c1)CC2=O 587460809 KCAVKPMVPXOMQD-IBGZPJMESA-N 345.826 4.582 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(C)cc1OC)CC2=O 587485095 ZCKFZNKPGYDBKV-NRFANRHFSA-N 340.419 4.542 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCc3ccc(C)c(C)c31)CC2=O 587487455 ZVOMPOWXMZFHBJ-JOCHJYFZSA-N 336.431 4.768 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(C)sc1C)CC2=O 587489283 CDWAYMVGJDECHR-IBGZPJMESA-N 330.449 4.904 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ncc(C(C)(C)C)s1)CC2=O 587493723 GHFGFCRSIKZPMJ-OAHLLOKOSA-N 345.464 4.805 0 1 EJAF Cc1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587817274 BEHVTGOEULWZDV-DIFFPNOSSA-N 334.232 4.520 0 1 EJAF Cc1ccc(NC(=S)n2nc3cc2Oc2ccc(F)cc2-3)cc1C 587875704 HDDBCDAOCOZVRK-UHFFFAOYSA-N 339.395 4.657 0 1 EJAF COc1cccc([C@H](C)Cc2nc3ccc(C(F)(F)F)cc3[nH]2)c1 587931774 NZXWQWGCZBHDEE-LLVKDONJSA-N 334.341 4.937 0 1 EJAF O=C(NCc1ccccn1)n1c(-c2cccs2)cc2ccccc21 1772575426 VWOAWNHKJWXMQE-UHFFFAOYSA-N 333.416 4.523 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC[C@@](C)(O)C[C@@H]21 14953003 KSGRDIFQZVURIF-VWKPWSFCSA-N 332.484 4.931 0 1 EJAF CSc1sc(C(=N)N)cc1-c1csc(-c2ccccc2)n1 28770260 GDERVCXRALFKIF-UHFFFAOYSA-N 331.491 4.545 0 1 EJAF O=C(CCCC1CCN(Cc2cccc(Cl)c2)CC1)c1ncco1 29126623 LMHXSJGAWWAHDS-UHFFFAOYSA-N 346.858 4.593 0 1 EJAF O[C@@]1(c2ccccc2)CCN2C[C@@H](c3ccccc3Cl)CC[C@@H]2C1 29463580 LULLXQPYPWXPQC-CDXJDZJCSA-N 341.882 4.570 0 1 EJAF C[C@H]1CC[C@]23CCN(CC4CCC4)[C@H](Cc4ccc(O)cc42)[C@@H]3[C@H]1C 40461333 LMMXKLDSSHMZCB-OTGDXRKGSA-N 339.523 4.743 0 1 EJAF Cc1ccc(-c2cnc3occ(-c4ccc([S@@](C)=O)cc4)c3c2)o1 45320863 BAXUSOFHDHFTKV-DEOSSOPVSA-N 337.400 4.801 0 1 EJAF Cc1ccc(-c2noc(C)c2C(=O)N(C)c2ccc(Cl)cc2)cc1 45386320 IQJLNEYWEJANQV-UHFFFAOYSA-N 340.810 4.888 0 1 EJAF CCSc1cccc(C(=O)Nc2ccc([C@@H]3CCCNC3)cc2)c1 117724371 IBCFOEWIUJZKRT-QGZVFWFLSA-N 340.492 4.518 0 1 EJAF O=c1[nH]c(O)c(Cc2ccc(Oc3cccc4ccccc34)cc2)s1 169722686 NZGREMQPMKCDCC-UHFFFAOYSA-N 349.411 4.678 0 1 EJAF C[C@]1(CNC(=O)Nc2ccc(C(F)(F)F)cc2)C[C@H]2CC[C@H]1C2 299808191 CRVJWFXJPWRUJW-DETPVDSQSA-N 326.362 4.653 0 1 EJAF O=C(O)c1cc2c3ccccc3n(Cc3ccc(Cl)cc3)c2cn1 473132043 QNJMGNZYSVDINW-UHFFFAOYSA-N 336.778 4.589 0 1 EJAF Cc1cc2nc(-c3nc(Br)ccc3Cl)[nH]c2cc1C 587005317 SPBOZWPJMZLLMC-UHFFFAOYSA-N 336.620 4.658 0 1 EJAF Cc1oc(-c2ccsc2)nc1Cc1nc2ccc(Cl)cc2[nH]1 587027039 MUQLWPUAFHJMGU-UHFFFAOYSA-N 329.812 4.832 0 1 EJAF CNc1cc(Cl)ccc1-c1nc2ccc(Br)cc2[nH]1 587067434 ZUQCZLHUKHQBBO-UHFFFAOYSA-N 336.620 4.688 0 1 EJAF Cc1cc2nc([C@](F)(Cl)C(F)(F)F)[nH]c2cc1Br 587089642 FOHPERFRISHKRW-SECBINFHSA-N 345.521 4.557 0 1 EJAF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2cc(Cl)c(F)c(F)c2[nH]1 587151924 WUVHZCCFNGZQOB-ZCFIWIBFSA-N 344.695 4.913 0 1 EJAF O=C(Nc1cccc(-c2cc3c4c(cccc4n2)CC3)c1)C(F)(F)F 587210932 ZNYLNKDREHAKBI-UHFFFAOYSA-N 342.320 4.501 0 1 EJAF Cc1ccc2nc([C@@H](NC(=O)OC(C)(C)C)C3CCCC3)[nH]c2c1C 587226801 TUIKSZPRZGWYGC-KRWDZBQOSA-N 343.471 4.936 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCCc3ccc(Cl)cc31)O2 587379031 FVVDRIKBLKSCRS-FQEVSTJZSA-N 341.838 4.818 0 1 EJAF CCOc1ccc(Cl)cc1[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587379062 RNHDRWHGFCFFGX-LJQANCHMSA-N 345.826 4.510 0 1 EJAF CCCc1c(O)ccc2c1OC1(CC2=O)CC(C)(c2ccccc2)C1 587478730 HMRJJLSYCHBCIM-UHFFFAOYSA-N 336.431 4.800 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](OCC(C)C)C1(C)C 587480947 OXVXKJNAXSGRRF-WIYYLYMNSA-N 346.467 4.520 0 1 EJAF O=C1C[C@H](c2ccc(Br)o2)Oc2c1ccc1c2CCCC1 587498749 PYYBOGWQLPXCIJ-OAHLLOKOSA-N 347.208 4.627 0 1 EJAF Cc1cccnc1[C@@]1(C(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587519117 USWZDPWGDNDMQN-QFIPXVFZSA-N 335.447 4.786 0 1 EJAF C=C=C[C@]1(C(C)(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587812843 LHAWKBGOZCRAKQ-DIFFPNOSSA-N 338.264 4.705 0 1 EJAF C[C@H](Oc1ccc2ccccc2c1)c1nc2cccc(C(=O)O)c2[nH]1 587950723 FKHYWMPQKXCNKL-LBPRGKRZSA-N 332.359 4.554 0 1 EJAF CCc1ccc(C(=O)CCc2nc3cc(Cl)c(F)c(F)c3[nH]2)cc1 587954894 CFZGNRPJBXFLRV-UHFFFAOYSA-N 348.780 4.872 0 1 EJAF Cc1sc(C(=O)NCc2ccccc2Cl)c2c1[C@@H]1[C@H](C2)C1(C)C 1857647197 MULAMVHSOJFSOK-BBRMVZONSA-N 345.895 4.936 0 1 EJAF CC1=C[C]2N(C=C1)C=C(C)N2CC(=O)c1ccc(-c2ccccc2)cc1 2356842398 OBDAWEQKIQQHAC-UHFFFAOYSA-N 341.434 4.978 0 1 EJAF Clc1ccc(-c2noc3ncnc(NC4CCCCC4)c23)cc1 8603587 SMLQKEWOAUVSRU-UHFFFAOYSA-N 328.803 4.683 0 1 EJAF CCc1cc(Nc2cc(Oc3ccc(F)cc3)nc(N)n2)ccc1C 26270881 MJTXRKAMKJXJKT-UHFFFAOYSA-N 338.386 4.605 0 1 EJAF O=C(NCc1ccncc1)c1ccccc1-c1ccc2ccccc2c1 49053950 CTFHVLQBPBPOLM-UHFFFAOYSA-N 338.410 4.832 0 1 EJAF CNc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F 66100818 JUGUMYREZIKXCO-UHFFFAOYSA-N 344.393 4.782 0 1 EJAF CCO[P@](=O)(NC1CCCC1)Oc1ccc(C(F)(F)F)cc1 72124304 BGTMGWULFWCKNU-JOCHJYFZSA-N 337.278 4.761 0 1 EJAF CC1(C)C[C@@](CCNCc2ccccc2)(c2ccc(F)cc2)CCO1 96940353 CUCKSFZHRXPXND-QFIPXVFZSA-N 341.470 4.832 0 1 EJAF Fc1ccccc1[C@H]1C=C(c2cccnc2)Nc2nc3ccccc3n21 103963995 RFIGFWNJHNQWAJ-HXUWFJFHSA-N 342.377 4.626 0 1 EJAF Cc1ccc(C(=O)[C@H]2[C@H](c3ccc(C)cc3)C[C@H]3CC[C@H]2N3C)cc1 253682149 BFSSCUMAEUQXSV-MBDNFAEBSA-N 333.475 4.753 0 1 EJAF CCc1ccc(-c2nc3c(Cl)ccnc3[nH]2)cc1Br 586977311 LADTZEMHJMYBJQ-UHFFFAOYSA-N 336.620 4.603 0 1 EJAF Cc1ccc2nc(-c3cc4ccc(Br)cn4c3)[nH]c2c1C 587006972 VPFFLKQYROKJJI-UHFFFAOYSA-N 340.224 4.862 0 1 EJAF Cc1ccc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c2c1C 587017385 KUOIXUYRQYJXOR-UHFFFAOYSA-N 347.443 4.905 0 1 EJAF COc1ccc(-c2nc3cc(OC)c(C)cc3[nH]2)c(C(F)(F)F)c1 587096701 AOVOASXWDNYZAQ-UHFFFAOYSA-N 336.313 4.574 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(C=C(OCC(C)C)CCC1)CC2=O 587482261 NGYOSIVQTFMBIZ-NRFANRHFSA-N 344.451 4.789 0 1 EJAF CCC(CC)(CC)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603231 OEHNMVKNLSWCMJ-XLIONFOSSA-N 340.419 4.939 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCC(F)(F)CC2)N1 587717693 GLKXAKRJBLZXML-VIFPVBQESA-N 348.206 4.527 0 1 EJAF O=C(Nc1nc2ccc(C(F)(F)F)cc2s1)[C@H]1C[C@H]2CC[C@H]1C2 1857655549 ZHGLJIJOTQBUJK-QXEWZRGKSA-N 340.370 4.690 0 1 EJAF CC=C[C@@H]1OC[C@@]2(COC(=O)NCCCCC)[C@@H](C)C=C(C)[C@H]1[C@@H]2C 2356711852 CSSJDGXKUUQMTC-MFPFFRNPSA-N 349.515 4.712 0 1 EJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 13783504 FDCINQSOYQUNKB-ZRWMKULQSA-N 332.484 4.530 0 1 EJAF Fc1ccc(CC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1 28133861 SMBSEYSFNOHIDH-SZPZYZBQSA-N 330.406 4.853 0 1 EJAF Fc1ccc(Nc2ncnc3c2NCc2ccccc2O3)cc1Cl 28571866 MQEVIMGKHUODPP-UHFFFAOYSA-N 342.761 4.731 0 1 EJAF CN(C)CC/N=c1\cc(-c2ccccc2)sc2ccc(Cl)cc12 32210140 QJIBUOJUNDOZCZ-HEHNFIMWSA-N 342.895 4.684 0 1 EJAF O=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(Cl)ccc12 61942614 JIZGTMDCJZRRFR-KDOFPFPSSA-N 327.811 4.911 0 1 EJAF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]1CC[C@]13C[C@@H](CC[C@@H]21)[C@](C)(O)C3 100781039 AELNFENJKQXLPW-AZUUXJONSA-N 348.527 4.713 0 1 EJAF endogenous,in-man COc1cccc([C@@H]2CC(=O)[C@@H]3Sc4cc(F)ccc4N=C3C2)c1 169715470 BIYZSUOXHGMACH-HXPMCKFVSA-N 341.407 4.528 0 1 EJAF Cc1cnc(Cl)c2[nH]c(-c3cccc(-c4ccccc4CO)c3)nc12 586895329 XBXVIVFSPMEVAI-UHFFFAOYSA-N 349.821 4.746 0 1 EJAF CCOC(=O)c1ccc2nc(-c3c(CC)oc4ccccc34)[nH]c2c1 586903042 GIBZKRYBERIRAT-UHFFFAOYSA-N 334.375 4.715 0 1 EJAF CC(C)(C)c1cccc2nc(C[C@H]3OCCc4ccsc43)[nH]c12 587035114 LOQBCQGYRJXEHJ-OAHLLOKOSA-N 326.465 4.778 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1ccc(F)cc1)O2 587383290 ANRQWBJIOKURKZ-QFIPXVFZSA-N 347.389 4.625 0 1 EJAF Cc1ccc([C@@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)cc1 587404658 GPVOVUAHBWTVPR-QHCPKHFHSA-N 343.426 4.795 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCCc3cc(F)ccc31)CC2=O 587469735 CHZHFIGZUQSLOT-OAQYLSRUSA-N 340.394 4.681 0 1 EJAF COc1ccccc1NC(=O)c1c(C)[nH]c2cc(Cl)c(F)cc12 587630717 BJGQZPCUGNJJQZ-UHFFFAOYSA-N 332.762 4.530 0 1 EJAF Cc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1 587820791 RDQHGOMOYQVCMS-KZULUSFZSA-N 348.259 4.829 0 1 EJAF CC(C)(C)Oc1ccc(O)n1-c1cc(Cl)cc(Br)c1 587940593 MEUURBMPDYTBST-UHFFFAOYSA-N 344.636 4.776 0 1 EJAF COC(=O)C[C@H](C)CC[C@]1(C)[C@H](C)CC[C@@]2(CO)C(C)=CCC[C@@H]21 2356466462 HEQXJOVBVJDPME-BQLRMLCTSA-N 336.516 4.737 0 1 EJAF Cc1ccc([C@H](O)c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)c(C)c1 61898144 WNHJDVQHECONLX-KRWDZBQOSA-N 346.352 4.794 0 3 EJAF Cc1ccc2c(c1)[C@@H](OC1C[C@@H]3CC[C@H](C1)N3C)c1ccccc1CC2 3636009 ZVJKWNUTNBSFNC-JZVYOAODSA-N 347.502 4.825 0 1 EJAF CC(C)c1c(O)c2c(c3c1OCO3)[C@]1(C)CCCC(C)(C)[C@@H]1[C@@H]2C=O 14719585 WZYATGGRHPWBCT-SIJSFFJVSA-N 344.451 4.624 0 1 EJAF biogenic O=C(O)c1cccc2c3c(n(Cc4ccc(F)cc4)c12)CCCCC3 40864951 FMUMFWSDSKAPPX-UHFFFAOYSA-N 337.394 4.796 0 1 EJAF CC(C)Oc1ccc(-c2nc(CNC3CCCCCC3)co2)cc1 72101146 CKVDDIVPFVSRDC-UHFFFAOYSA-N 328.456 4.941 0 1 EJAF COc1cc2c(cc1OCCc1cccc3ccccc13)[C@H]1CC[C@H]2N1 217010893 YUINJYQVTVNECX-NHCUHLMSSA-N 345.442 4.949 0 1 EJAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]23C(=O)CCC[C@@H]2CC[C@@H]13 299848738 WHQMWJHCVJTYJW-XGRVWBTCSA-N 330.512 4.739 0 1 EJAF Cc1ncc(-c2nc3c(C)ccc(C)c3[nH]2)c(C)c1Br 586979321 LBAMURJORPVRHN-UHFFFAOYSA-N 330.229 4.621 0 1 EJAF Fc1c(Cl)cc2nc(CCc3ccccc3Cl)[nH]c2c1F 587058377 FPBFCEVIDWOAOJ-UHFFFAOYSA-N 327.161 4.933 0 1 EJAF CC(C)(C)CC(=O)Nc1cccc(-c2nc3ccnc(Cl)c3[nH]2)c1 587242570 WJNSSRTUEKHBBZ-UHFFFAOYSA-N 342.830 4.653 0 1 EJAF Nc1ccc(/C=C\c2nc3ccc(OCc4ccccc4)cc3[nH]2)cc1 587252083 VOMLQEYFZMZXCE-JYRVWZFOSA-N 341.414 4.895 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H](C)Cc1ccc(C(C)C)cc1)O2 587406855 WJRLEMYCPYZMSI-BTYIYWSLSA-N 337.463 4.913 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1c(C)c(C)c(C)c(C)c1C)[C@@H](C2)C3=O 587446019 RMEZKMSVNRGHDE-HTAPYJJXSA-N 336.431 4.726 0 1 EJAF O=C1C[C@@H](c2c(F)cc(F)cc2F)Oc2c1ccc1c2CCCC1 587509879 XTZOSIMDRFUVLX-KRWDZBQOSA-N 332.321 4.689 0 1 EJAF CC1(C)CCCC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587604128 RFXFGDUARXJMRI-UTKZUKDTSA-N 338.403 4.693 0 1 EJAF CCCC[C@]1(CC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587811536 GPQPVCSWWYEUMV-ZBEGNZNMSA-N 328.269 4.918 0 1 EJAF CC1=C[C@]2(C[C@H](C)C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587818660 SCJCLHLARGZBPN-PSTGCABASA-N 338.264 4.694 0 1 EJAF CC(C)(O)c1ccc(-c2cc(Cl)cc(C3(C(=N)N)CCC3)c2)cc1 1857559384 VORBWTOFIFETCY-UHFFFAOYSA-N 342.870 4.592 0 1 EJAF Cc1ccc(-c2[nH]ncc2C=C2c3cccnc3-c3ncccc32)cc1 1857564712 OLDSKGBRLQMIAT-UHFFFAOYSA-N 336.398 4.744 0 1 EJAF CC[P@](=O)(OC)c1ccc2oc(-c3sccc3Cl)nc2c1 1911575784 BXSAEFLNPBGSSC-FQEVSTJZSA-N 341.756 4.779 0 1 EJAF C[C@H](CC[C@@]1(C)[C@@H]2CCC[C@@H](C(=O)O)[C@@]2(C)CC[C@H]1C)CC(=O)O 2356368731 NDZGOTBFXVTQGP-KYMCYIMRSA-N 338.488 4.821 0 1 EJAF Cc1ccc(CNC(=O)c2cc3c(C)nc4ccccc4c3o2)cc1 4902445 AASCFXUFOVMIDS-UHFFFAOYSA-N 330.387 4.528 0 3 EJAF O=C(NC1CCCCC1)C1=Cc2sc3c(c2CS1)CCCC3 20557535 RRFYSWRUZZVHOA-UHFFFAOYSA-N 333.522 4.664 0 1 EJAF CCN1CCN(c2nc(-c3ccc(C)cc3)cc3cc(C)ccc23)CC1 27519252 PWKPCUYGUYBOSI-UHFFFAOYSA-N 345.490 4.661 0 1 EJAF Cc1ccc(N2CCN([C@H](C)[C@H]3C[C@]3(C)c3ccccc3)CC2)c(C)c1 40421407 JUUPBTSCNSERAG-KIFXHHALSA-N 348.534 4.792 0 1 EJAF O=C(CCC1CCNCC1)c1ccccc1-c1cccc(Cl)c1 49037209 ZWDLRUWERPOJLX-UHFFFAOYSA-N 327.855 4.970 0 1 EJAF O=C(Nc1ccc(F)cc1)Nc1cc(F)cc(Oc2cccnc2)c1 72108907 FHRQRMIAOTXNNP-UHFFFAOYSA-N 341.317 4.796 0 1 EJAF O/C(=C\C1=NC[C@H](c2ccccc2)O1)c1ccc(Br)cc1 104701149 SWEXFJGJKCZMAN-DDITZMBXSA-N 344.208 4.518 0 1 EJAF CC(=O)O[C@H]1C[C@@]23CC[C@H]4c5ccoc5CC[C@@]4(C)[C@H]2CC[C@H]1C3 169364860 OOSNQRWJSKYKEL-FOGZBOCSSA-N 328.452 4.848 0 1 EJAF C[C@@H](SCc1ccccc1)c1nc2cc3c(cc2[nH]1)OCCCO3 586963025 WTKYDXUJXPCZAS-CYBMUJFWSA-N 340.448 4.719 0 1 EJAF Clc1ncc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)nc-2[nH]1 587049984 NLLJLOFAKUSPQH-RNFRBKRXSA-N 339.613 4.536 0 1 EJAF CCCC(=O)O[C@@H](C)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587105581 ACTZLAROESGVTM-ZDUSSCGKSA-N 345.398 4.851 0 1 EJAF CC(C)(C)c1ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c2n1 587149732 AMGYYXAQVWOEEZ-NWDGAFQWSA-N 327.378 4.805 0 1 EJAF O=C(c1ccccc1)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587205600 CNNFYSPCIWGRLE-UHFFFAOYSA-N 335.362 4.677 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccccc3O)cc1)O2 587402643 ASCYIPVLJWOSOL-NRFANRHFSA-N 345.398 4.656 0 1 EJAF Cc1ccccc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815026 JOXFOGPBZWNPBV-KPZWWZAWSA-N 348.259 4.694 0 1 EJAF Brc1ccnc2[nH]c(C=C3C4CC5CC(C4)CC3C5)nc12 587964543 BTSVHTZWJWYAAB-UHFFFAOYSA-N 344.256 4.560 0 1 EJAF Cc1nc([C@H]2c3ccsc3CCN2Cc2ccco2)sc1C 962713950 XPWVCBCTVPHVEW-MRXNPFEDSA-N 330.478 4.562 0 1 EJAF CCCCn1cc(C(SC(C)=O)SC(C)=O)c2ccccc21 1772622659 PIXABRNENMZWJL-UHFFFAOYSA-N 335.494 4.999 0 1 EJAF CN(C/C=C/c1ccccc1C(F)(F)F)Cc1ccc2c(c1)OCO2 1857538444 UEWHNFOYWZLBPI-GQCTYLIASA-N 349.352 4.579 0 1 EJAF CCCCNC(=O)c1c(-c2ccccc2F)noc1-c1ccsc1 2482338 LVSMTLNFMSEMJH-UHFFFAOYSA-N 344.411 4.739 0 1 EJAF COc1c(C(C)C)cc(O)c2c1CC[C@@H]1C(C)(C)C(=O)CC[C@]21C 13480913 SPNKZMRXBVCONG-IERDGZPVSA-N 330.468 4.733 0 1 EJAF biogenic Fc1ccc(Oc2cc(NCc3cccc(Cl)c3)ncn2)cc1 34053312 PRLABVIWCYJVJS-UHFFFAOYSA-N 329.762 4.674 0 1 EJAF Cc1ccc2c(c1)c(-c1cc(C)nc3ccccc13)c(C)n2CC(=O)O 36127007 KVCYQUSTHLAQDN-UHFFFAOYSA-N 344.414 4.866 0 1 EJAF O=C(O)c1cccc2c3c(n(Cc4ccccc4F)c12)CCCCC3 40864445 CBGPKDONPIIEOO-UHFFFAOYSA-N 337.394 4.796 0 1 EJAF Cc1cccc2c1NC(=O)[C@@]2(c1ccc(O)cc1)C1CCCCCC1 64539477 BTMAESIXOSICHD-JOCHJYFZSA-N 335.447 4.909 0 1 EJAF CCc1cnc(-c2cnc(N(C)CC)nc2-c2cccc(C)c2)s1 82174004 KTBIXAKNAYGHQO-UHFFFAOYSA-N 338.480 4.594 0 1 EJAF Fc1ccc(-c2cc(-c3nc4ncccc4[nH]3)c3ccccc3n2)cc1 84653983 XTGHDJGJPFHKKY-UHFFFAOYSA-N 340.361 4.979 0 1 EJAF CN[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 238730717 ZBGNYXYMSKSPSB-PQNOTVSGSA-N 333.560 4.614 0 1 EJAF CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]24C=N[C@@H](C)[C@@H]2CC[C@H]34)C1 255202078 CHMBCKMSXBNZSX-NMAIBXMVSA-N 326.528 4.606 0 1 EJAF Cc1cc2nc(-c3cc4ccc(Br)cn4c3)[nH]c2cc1F 587005986 CYLLUBKTWGKODH-UHFFFAOYSA-N 344.187 4.693 0 1 EJAF CCO[C@@H](C)c1nc(C)c(-c2nc3ccc(OC(C)C)cc3[nH]2)s1 587014997 VNLUAOUEOQWSRD-LBPRGKRZSA-N 345.468 4.880 0 1 EJAF Fc1c(F)c(F)c(/C=C/c2nc3cccc(F)c3[nH]2)c(F)c1F 587133920 FEFHJKJGUKNAHJ-SNAWJCMRSA-N 328.215 4.568 0 1 EJAF Fc1cc(Br)cc(-c2nc3cc(Cl)cc(F)c3[nH]2)c1 587160815 DRRSNQVCZWJPHG-UHFFFAOYSA-N 343.558 4.924 0 1 EJAF COc1ccc(C)cc1NCCCc1nc2ccc(Cl)c(C)c2[nH]1 587228341 BJLPQPRGOSXWQQ-UHFFFAOYSA-N 343.858 4.886 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1c(C)ccc3ncccc13)CC2=O 587490114 OPDNFFLWZCCUAD-HXUWFJFHSA-N 347.414 4.908 0 1 EJAF CC(C)(C)c1[nH]c2cccc(F)c2c1OC(=O)c1ccccc1F 587634963 WLWMUEBNWSMMTD-UHFFFAOYSA-N 329.346 4.963 0 1 EJAF COc1ccc(-c2cccc(-c3nc4cccc(OC)c4[nH]3)c2)cc1O 587785478 AEFLUYGDOUGVIN-UHFFFAOYSA-N 346.386 4.620 0 1 EJAF C[C@H]1C[C@H](C)CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587818890 GFIAARKFIXVJTK-DRAKQNMHSA-N 340.280 4.774 0 1 EJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cc(OC)cc(OC)c2[nH]1 587952612 UPTUITFDBHETRQ-XEZPLFJOSA-N 332.444 4.627 0 1 EJAF COc1ccccc1[C@]1(C(C)(C)C)NCCc2ccc(F)c(C)c21 962296475 GVAUBCCPBACOQP-NRFANRHFSA-N 327.443 4.578 0 1 EJAF C[C@H](c1ccccc1)n1c(-c2ccccc2)nc2ccccc2c1=N 1772637239 HMSFRHBSLJAPTA-MRXNPFEDSA-N 325.415 4.792 0 1 EJAF C=CC1=C(C)[C@@H]2CC(=O)[C@H]3[C@@](C)(CCC[C@@]3(C)COC(C)=O)[C@H]2CC1 2356332867 JYJGTUSFOKBNMA-MYHSIESUSA-N 344.495 4.864 0 1 EJAF C[C@@H]1CC[C@]2(C)C(C(=O)O)=CCC[C@H]2[C@@]1(C)CC(=O)c1ccoc1 2356728001 VXVZOLCENMIHPM-HSGBFHSBSA-N 330.424 4.716 0 1 EJAF C=CC[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]21 3931535 IORXLLVTTVDESX-MTLIHHAJSA-N 326.480 4.890 0 1 EJAF CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@](C)(O)[C@H](O)CO 4521860 CGIHFIDULQUVJG-NMLBUPMWSA-N 330.553 4.530 0 1 EJAF in-vitro CC(=O)[C@H]1CC[C@H]2/C(=C/C=C3CCC4(CC3)OCCO4)CCC[C@]12C 26637197 SJOFXADKSOKBLK-DATDLHPASA-N 344.495 4.962 0 1 EJAF N=C(N)c1ccc2oc(-c3ccc(Oc4ccccc4)cc3)nc2c1 29336175 WYOPGMZIVBZDGG-UHFFFAOYSA-N 329.359 4.571 0 1 EJAF CCNC(=S)Nc1cccc(OCCCCCc2ccccc2)c1 40955192 OOLXEDVVVNUMBX-UHFFFAOYSA-N 342.508 4.785 0 1 EJAF Cc1cc(N)c2cc(NC(=O)c3cccc4ccccc34)ccc2n1 45201590 HGZFZSCXUVNPNP-UHFFFAOYSA-N 327.387 4.531 0 1 EJAF COc1ccc2cc([C@@](C)(O)CCN(C)Cc3ccccc3)ccc2c1 45337251 WWJQOULLANYACZ-QHCPKHFHSA-N 349.474 4.578 0 1 EJAF CCCCOC(=O)Oc1ccc(-c2ccc(F)cc2)cc1C(=O)O 169323267 NPRXSJYBIYGSPD-UHFFFAOYSA-N 332.327 4.506 0 1 EJAF COc1cc2nc(C)c(-c3c(F)cccc3F)c(O)c2cc1Cl 299819841 DABCOVQFAPHDLF-UHFFFAOYSA-N 335.737 4.856 0 1 EJAF Cc1cc(NCc2cccs2)n2nc(C)c(-c3ccccc3)c2n1 473161092 ZSXPYHNYXGIGGL-UHFFFAOYSA-N 334.448 4.687 0 1 EJAF CCc1ccc(-c2nc3c(O)c(Br)ccc3[nH]2)cc1CC 586881845 ZSQJDHDLIKCOLD-UHFFFAOYSA-N 345.240 4.823 0 1 EJAF CC(C)Oc1ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c2c1 587151363 HMTHUYASYSCJMS-UONOGXRCSA-N 328.362 4.899 0 1 EJAF CCCCC[C@H]1c2nc3cccc4c3c(c2C[C@H]1CC(=O)OC)CC4 587213543 JANFWTMGHXVGEN-JKSUJKDBSA-N 337.463 4.733 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1oc4cc(C)ccc4c1C)[C@@H](C2)C3=O 587456670 XFJJFXDLOUZHPH-YCRPNKLZSA-N 334.371 4.547 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CCc3cccc(Cl)c31)CC2=O 587463021 UUCXLUODKQBEIF-FQEVSTJZSA-N 342.822 4.805 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cccc3c1CCC3)CC2=O 587491612 XPRJRKXEMLJTJM-JOCHJYFZSA-N 336.431 4.714 0 1 EJAF C[C@@]1(c2ccc(F)c(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587509544 ZVMHCDUGDYJIQA-FQEVSTJZSA-N 328.358 4.724 0 1 EJAF CCCOc1cccc(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)c1 587778579 NMSLCTREQAUXGG-UHFFFAOYSA-N 334.341 4.961 0 1 EJAF COCCOc1ccc(-c2nc(-c3ccc(F)c(F)c3)cs2)cc1 587922497 UIGSGGUJPBFDTI-UHFFFAOYSA-N 347.386 4.781 0 1 EJAF O=c1c(Cl)c(-c2ccc(N3CCCCC3)cc2)[nH]c2ccccc12 1772604732 BMSCGQCLZGABEN-UHFFFAOYSA-N 338.838 4.839 0 1 EJAF Fc1cc(F)c(-c2c(Cl)ncn2-c2ccc(Cl)nc2)c(F)c1 1772651980 WDVGAJLLLZORMN-UHFFFAOYSA-N 344.123 4.658 0 1 EJAF COc1ccc(-c2nc3sc(-c4ccc(Cl)cc4)cn3n2)cc1 1857765826 DNGYZARPLVYBRH-UHFFFAOYSA-N 341.823 4.787 0 1 EJAF CO[C@H](C)[C@H]1CC[C@H]2[C@@H]3C=C[C@H]4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C 2356376787 ZENCMQGYUPYBII-ZIOCWUMTSA-N 331.544 4.784 0 1 EJAF C[C@H](O)CCCCCCCCCCCC[C@@H]1CC[C@H](O)[C@@H](C)N1 2356497495 POUWXWGBWYDTMW-NMLBUPMWSA-N 327.553 4.550 0 1 EJAF COc1c(O)c(C(C)C)cc2c1[C@H]1[C@H](CC2)C(C)(C)CC[C@H]1C(=O)O 2356505730 NNMDIMWITXQKTK-UKPHBRMFSA-N 346.467 4.691 0 1 EJAF COc1ccc2c(c1CC=C(C)C)OC[C@H]1c3ccc(O)cc3O[C@@H]21 2356712119 QKPZTMFVCXJEEK-UWJYYQICSA-N 338.403 4.519 0 1 EJAF Cc1cc(F)ccc1[C@@H](O)c1nc(-c2cccc3ccccc23)c[nH]1 61904948 AFAUVTRQAFXDPN-HXUWFJFHSA-N 332.378 4.759 0 3 EJAF COC(=O)c1ccc2nc(C3CCCCC3)c(Cc3ccccc3)n2c1 72139748 LMDUDDZTJIBLLV-UHFFFAOYSA-N 348.446 4.759 0 3 EJAF CCCCCC[C@H](O)CCCNC(=O)Nc1cccc(Cl)c1 13560469 ZDFKGBJPFGFBQJ-INIZCTEOSA-N 326.868 4.573 0 1 EJAF in-vivo CSC1=C2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@H]34)[C@@]2(C)CCC1=O 27651421 BZYIICZUVPPSEB-SSFXFZHWSA-N 332.509 4.778 0 1 EJAF O=[S@](c1ccc(/C=C/c2ccc(F)cc2)nc1)c1ccccc1F 28889342 YRQCJPSWALKIBN-REXAPNPKSA-N 341.382 4.697 0 1 EJAF C[C@H]1CC(C[C@@H]2CCC[C@H]3C[C@H](C)C[C@H](C)N23)=C2CCCN[C@H]2C1 34093669 MSWQKAVBJREPEZ-GDFHFJBCSA-N 330.560 4.897 0 1 EJAF O=C1NC(=O)[C@@H](Cc2ccc(Oc3cccc4ccccc34)cc2)S1 45392805 SQYFAZFHLJUQJF-GOSISDBHSA-N 349.411 4.526 0 1 EJAF Cc1cn2c(/C=C3/C(=O)Nc4c3ccc3ccccc43)c(C)nc2s1 84669653 RHZFEXNFQDXZCI-CXUHLZMHSA-N 345.427 4.659 0 1 EJAF S=C1NC(c2ccc(Cl)cc2)=C[C@@H](c2ccccc2Cl)N1 103184484 OCGNLORYICNOJD-HNNXBMFYSA-N 335.259 4.553 0 1 EJAF CC[C@@]1(C)C[C@@H](c2ccc(F)c(Cl)c2)Nc2ccc(C(=O)O)nc21 112987420 UPSNJJJTMDEWKH-YJBOKZPZSA-N 348.805 4.797 0 1 EJAF COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(C)c3)cc2)c1 204120197 MTUNWFCHOBAQCN-MRXNPFEDSA-N 346.430 4.557 0 1 EJAF Clc1nccc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc12 587031994 DTTDAOGQEJFNKM-UHFFFAOYSA-N 340.839 4.619 0 1 EJAF Fc1cc2nc(-c3ccc(-c4ccc(Cl)nn4)cc3)[nH]c2cc1F 587085247 OHJPRTSNFSHDNH-UHFFFAOYSA-N 342.736 4.619 0 1 EJAF Oc1c(F)cc(F)cc1-c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 587133871 FXCNSKHOGOYSHV-UHFFFAOYSA-N 348.658 4.886 0 1 EJAF COc1ccc(NC(C)(C)c2nc3cc(Cl)cc(F)c3[nH]2)cc1 587201550 RRXLYIKWLYFHNA-UHFFFAOYSA-N 333.794 4.711 0 1 EJAF CCc1ccccc1NC(=O)c1nc2c(Cl)cc(Cl)cc2[nH]1 587240296 BROFYRCACAEZSB-UHFFFAOYSA-N 334.206 4.684 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Cl)cc1)(C1CC1)O2 587379959 ZEDDDEOWWDVEQC-LJQANCHMSA-N 327.811 4.501 0 1 EJAF CCCC[C@]1([C@@H]2CCOC(C)(C)C2)CC(=O)c2cc(C)cc(N)c2O1 587414048 VFXUOBBIWMNPGN-QVKFZJNVSA-N 345.483 4.677 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1oc4ccc(C)cc4c1C)[C@@H](C2)C3=O 587455673 PHOWOHNVSIDYML-YCRPNKLZSA-N 334.371 4.547 0 1 EJAF CC(C)C[C@@H](CN(C)C)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587505432 MDUCOEKZDCDLIE-HTAPYJJXSA-N 343.511 4.513 0 1 EJAF Cc1ccc([C@H]2C[C@H]2C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1 587874937 JTTXHHCRGUVARP-HUUCEWRRSA-N 334.350 4.547 0 1 EJAF Cc1nc(-c2ccc(C3=CCCC3)cc2)sc1-c1ccnc(N)n1 653840708 OYPRBDPJSHHADY-UHFFFAOYSA-N 334.448 4.725 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccnc(C(C)(C)C)c2)N1 962959795 QTFAZKPDJNJTAO-MGPUTAFESA-N 333.479 4.874 0 1 EJAF Clc1ccc(OCCCCCN2CCCC2)c(Br)c1 2183543 XXHHSTVXSOYGSM-UHFFFAOYSA-N 346.696 4.747 0 3 EJAF CCc1c(-c2ccc(F)cc2F)ncn1CCc1ccccc1OC 198626928 FZPQGOKLGVMZGC-UHFFFAOYSA-N 342.389 4.642 0 3 EJAF CCN(CC)C(=O)[C@@H]1Sc2ccccc2-c2[nH]c3ccccc3c21 3941338 COBNEDJREBZQNL-LJQANCHMSA-N 336.460 4.850 0 1 EJAF COc1c(C(C)C)cc2c(c1O)[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2 13480858 JSYXVZUBVBFHGI-IPHXSNPTSA-N 346.467 4.619 0 1 EJAF biogenic CCc1cccc(NC(=O)Nc2ncccc2OCc2ccccc2)c1 13680203 UKEANYOQKPCAHT-UHFFFAOYSA-N 347.418 4.867 0 1 EJAF CCCCN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1 13743902 XSXUSVIDKUVHNZ-GOSISDBHSA-N 329.871 4.836 0 1 EJAF CN(C)C[C@H]1CCc2cccc3c4c(n1c23)-c1ccccc1SC4 28096167 OSAGWDXLTCRPFK-OAHLLOKOSA-N 334.488 4.963 0 1 EJAF CO[C@]12CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)/C=C/CC(C)C)C1=CC(=O)O2 34326440 WZZDRLYBOFXMBP-JMMSKLHNSA-N 332.484 4.877 0 1 EJAF CN1CCC[C@@H]1[C@@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1 35273596 DFCLHAWGKPEFIX-AABGKKOBSA-N 331.525 4.646 0 1 EJAF CCO[C@@H](c1ccc(Cl)cc1)[C@@H](SC(C)(C)C)n1cncn1 45364813 INNLDLMYCBNWDN-LSDHHAIUSA-N 339.892 4.740 0 1 EJAF COc1ccc(Oc2cc(N[C@@H](C)CCc3ccccc3)ncn2)cc1 82067615 JCHMLCPFBALVKQ-INIZCTEOSA-N 349.434 4.711 0 1 EJAF CC(=O)Oc1c(CC=C(C)C)cc(/C=C/C(=O)O)cc1CC=C(C)C 238757566 YIJFXHBHKCTAET-DHZHZOJOSA-N 342.435 4.727 0 1 EJAF Fc1cnc(Br)c2nc(-c3ccc(C4CCC4)cc3)[nH]c12 586880559 MLNHWKDMJSZXBO-UHFFFAOYSA-N 346.203 4.794 0 1 EJAF O[C@@H]1C[C@H](c2nc3ccc(Oc4ccccc4)cc3[nH]2)c2ccccc21 586903849 QMVOAIDSICUVNF-GHTZIAJQSA-N 342.398 4.924 0 1 EJAF Fc1cc2nc(-c3cc4ccc(Br)cn4c3)[nH]c2cc1F 587006680 QOEYFQXRRIPKCY-UHFFFAOYSA-N 348.150 4.523 0 1 EJAF Cc1ccnc2[nH]c(-c3csc(-c4ccc(Cl)cc4)n3)nc12 587016099 PKUZKOKKHHTFOP-UHFFFAOYSA-N 326.812 4.710 0 1 EJAF CNc1cc(Cl)ccc1-c1nc2ccc(C(F)(F)F)cc2[nH]1 587067101 NQKHUHNESNKOOB-UHFFFAOYSA-N 325.721 4.944 0 1 EJAF Cc1ccc2c3c(c4c(nc13)[C@@H](OC1CCC1)C4)-c1ccccc1C2=O 587099574 NIYRHONRZCBVRG-SFHVURJKSA-N 341.410 4.921 0 1 EJAF CC[C@H]1Cc2c(nc3c(C)ccc4c3c2-c2ccccc2C4=O)C1=O 587100004 CRWGHWCQFNXSQO-LBPRGKRZSA-N 327.383 4.520 0 1 EJAF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2cc(Cl)cc(F)c2[nH]1 587148900 BMEQQIFGDQQHKT-SSDOTTSWSA-N 326.705 4.774 0 1 EJAF Cc1c2c(nc3ccc(N4CCC[C@H](C)C4)cc13)-c1c(N)cccc1C2 587211317 CRVJPEARLQOSNQ-AWEZNQCLSA-N 343.474 4.933 0 1 EJAF CC(C)c1ccc([C@]2(O)CCc3nc4cccc5c4c(c3C2)CC5)cc1 587215328 FTYRTPIDMVXQIX-DEOSSOPVSA-N 343.470 4.833 0 1 EJAF CO[C@](C(=O)c1coc2ccccc12)(c1ccccc1)C(F)(F)F 587280910 IALBQKXYJXMFFL-KRWDZBQOSA-N 334.293 4.720 0 1 EJAF Cc1ccc(-c2n[nH]cc2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1 587527671 UYUAMIBRIKXYOX-LJQANCHMSA-N 348.402 4.563 0 1 EJAF CCCC1(CCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600344 APYMJKKOSZPPMH-QGZVFWFLSA-N 326.392 4.693 0 1 EJAF CCOc1c(Cl)cccc1[C@H]1c2ccc(F)cc2C[C@@H]2CCCN21 963112867 XPXBZXUQZIOXGE-HNAYVOBHSA-N 345.845 4.988 0 1 EJAF Cc1cc(-c2c(-c3cccc(C)n3)nn3c2[C@H](C)C(C)(C)C3)ccn1 1857772669 JBCUTXHXGUPSMH-HNNXBMFYSA-N 332.451 4.767 0 1 EJAF C[C@@]12CCC[C@@](O)(C1)[C@@H]1C[C@]3(C[C@H](CO)CC34CCCC4)[C@@H]1CC2 2356389303 QDWYFLGHBANMNH-SFGIZBKVSA-N 332.528 4.677 0 1 EJAF Cc1cc(C)c(NC(=O)c2cc3c(nc4sccn43)s2)c(C)c1 37868426 XVHCHXSYMTYDFM-UHFFFAOYSA-N 341.461 4.788 0 3 EJAF CCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ncc[nH]1 13472118 OMSBCZFEJXATHG-UHFFFAOYSA-N 326.423 4.583 0 1 EJAF CCN1CCc2cccc([C@H](c3cccc(Cl)c3)n3ccnc3)c21 13489543 QRTIJMRHANZUDX-FQEVSTJZSA-N 337.854 4.557 0 1 EJAF C[C@H]1[C@@H]2Cc3ccc(Nc4ccncc4)cc3[C@@]1(C)CCN2CC1CC1 27980087 KSTUAFOFLCIWRV-GMWOSMDTSA-N 347.506 4.759 0 1 EJAF c1ccc2[nH]c(Nc3ccc(Nc4nc5ccccc5[nH]4)cc3)nc2c1 34346491 MOWJLIRPLBUMJZ-UHFFFAOYSA-N 340.390 4.926 0 1 EJAF COc1ccc2c(c1)[C@H](CCN1CCCC1=O)C[C@H](c1ccccc1)C2 40422964 FWDPSMSBVQPFOL-WOJBJXKFSA-N 349.474 4.521 0 1 EJAF C(=C/[C@H]1CC(c2ccc3[nH]c4c(c3c2)CCCC4)=NN1)\c1ccccc1 72113651 AODBVRDJVGCMRP-KSEUIEODSA-N 341.458 4.826 0 1 EJAF CCS[C@H](CC(=O)c1ccc(OC)cc1)c1ccc(OC)cc1 72116338 USJMRUIENLDLIQ-LJQANCHMSA-N 330.449 4.771 0 1 EJAF O=C(Nc1cc2ccc(-c3cccc4[nH]ccc34)cc2cn1)C1CC1 144324917 MDXOCQCFTULZPH-UHFFFAOYSA-N 327.387 4.732 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)-c1ccccc1CC3 586989523 ALNJHANGRFBSAS-UHFFFAOYSA-N 349.389 4.917 0 1 EJAF Cc1cc2nc(Cc3csc(-c4ccco4)n3)[nH]c2cc1Cl 587018223 WOXKTFJLRKNKCT-UHFFFAOYSA-N 329.812 4.832 0 1 EJAF Fc1cc(-c2cc3c4c(cccc4n2)CC3)ccc1Br 587210918 ZCZHLOIVCDUXGU-UHFFFAOYSA-N 328.184 4.902 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@H]1c1ccc(Cl)cc1)O2 587379756 KRHJUIRHBYXAAM-OXJNMPFZSA-N 341.838 4.902 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CCC)(c1ccc(N)cc1)CC2=O 587468866 DYRAADPPQYUSAK-NRFANRHFSA-N 339.435 4.588 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@@H](C)[C@H](OC)C1(CC)CC 587475672 BUDFCGHUNGIDTB-JBZDTAIVSA-N 346.467 4.520 0 1 EJAF Cc1ccc2c(c1)[C@@]1(CCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587536018 QJJAWNKZDUVWDH-JOCHJYFZSA-N 334.415 4.517 0 1 EJAF C[C@@H]1CCC[C@H]([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587603660 QORCFEQQYMWFLK-GOVYDOAXSA-N 338.403 4.549 0 1 EJAF CC(=O)Nc1ccc(C2c3ccccc3N(C)c3ccccc32)cc1 1772641046 QNPLCZYEKVNAJE-UHFFFAOYSA-N 328.415 4.907 0 1 EJAF O=C(Nc1cc(O)cc(Cc2ccccc2)c1)c1ccccc1Cl 1857766310 VIPLQYZKEJTVCK-UHFFFAOYSA-N 337.806 4.889 0 1 EJAF O[C@@H](c1cc(F)cc(Cl)c1)c1nc(-c2ccc(Cl)cc2)c[nH]1 61896001 WZOAMDJMGCZKST-HNNXBMFYSA-N 337.181 4.604 0 3 EJAF CC(C)(C)c1ccc(C2=C[C@H](c3ccccc3)n3ncnc3N2)cc1 101870335 RXMSAZWLTQNTCA-LJQANCHMSA-N 330.435 4.632 0 3 EJAF Cn1cc(-c2cnc(-c3cn(C)c4ccccc34)cn2)c2ccccc21 8635 KZSUMFYTSVZIRZ-UHFFFAOYSA-N 338.414 4.794 0 1 EJAF O=C1O[C@@](CCCN2CCCCC2)(c2ccccc2)CC12CCCC2 1640710 NSFNYNUCADHZSX-JOCHJYFZSA-N 341.495 4.655 0 1 EJAF Cc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H]3C(C)(C)CCC[C@]3(CO)C1=C2 14708681 XJWNZCLHCHZSKX-STZQEDGTSA-N 342.479 4.834 0 1 EJAF biogenic CC(C)(C)C1(O)CCN(CC(c2ccccc2)c2ccccc2)CC1 39240600 HIYDGURNTXOWEV-UHFFFAOYSA-N 337.507 4.692 0 1 EJAF CCCCCCNC(=N)c1ccc(NCCNc2ccccc2)cc1 73277519 NBLMQYJJZJFECC-UHFFFAOYSA-N 338.499 4.706 0 1 EJAF Cc1ccccc1SC[C@H](O)Cn1c2c(c3ccccc31)CCC2 84708827 BDFKXRSCQTWQKS-MRXNPFEDSA-N 337.488 4.592 0 1 EJAF CC[C@]1(C)Oc2c(NC(=O)c3cccnc3Cl)cccc2[C@@H](C)O1 103185809 ZYNSABAKIVOKFP-ZMZPIMSZSA-N 346.814 4.584 0 1 EJAF CC[C@H](c1ccccc1)[C@@H]1C(=O)CC2(CCCCCCC2)OC1=O 169714979 ZDZOOCJCLUVXBL-IEBWSBKVSA-N 328.452 4.796 0 1 EJAF COc1cc(C)c2c(c1C)OC(=O)c1c(C)c(Cl)c(O)c(C)c1O2 238740924 UAKCXRFJSDHUDM-UHFFFAOYSA-N 348.782 4.613 0 1 EJAF Cc1cccc(-c2ccccc2)c1-c1nc2ccc(CCO)cc2[nH]1 586878200 DSQASVQQOQCIAQ-UHFFFAOYSA-N 328.415 4.740 0 1 EJAF Fc1c(Cl)cc2nc(CNc3ccccc3Cl)[nH]c2c1F 587061803 KNPADVRNSARQGS-UHFFFAOYSA-N 328.149 4.760 0 1 EJAF Cc1ccc2nc(-c3cc(OC(C)(C)C)c(F)cc3N)[nH]c2c1C 587135766 DFHZLCQYLZETDM-UHFFFAOYSA-N 327.403 4.745 0 1 EJAF Fc1cc2[nH]c(CCc3cc(F)c(F)c(F)c3)nc2cc1Cl 587138644 NZPYNYNTMOZOES-UHFFFAOYSA-N 328.696 4.558 0 1 EJAF Fc1ccc(/C=C\c2nc3ccc(Br)cc3[nH]2)c(F)c1 587148179 GDLNXMQESSSZJW-KXFIGUGUSA-N 335.151 4.774 0 1 EJAF Oc1cccc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c12 587150842 TYOFLGXAYBNFCR-GOSISDBHSA-N 333.366 4.609 0 1 EJAF CC(C)(C)c1cccc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c12 587165018 ISGQIXVGYHEBGV-UHFFFAOYSA-N 348.425 4.911 0 1 EJAF CCCC[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352439 JGZPCABVWYNKRR-ICSRJNTNSA-N 328.383 4.839 0 1 EJAF CCc1c([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)oc2ccccc12 587411471 JLTKADZGXZSIEI-OAQYLSRUSA-N 335.403 4.766 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)([C@]1(C)CCC(C)=C(C)O1)CC2=O 587485317 VAUJTSNRYOQMED-SFTDATJTSA-N 344.451 4.932 0 1 EJAF COc1cccc(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)c1O 587787070 PXCKFBGMMJBQAA-UHFFFAOYSA-N 342.704 4.616 0 1 EJAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2cnc3ccccc3c2[nH]1 587926548 IJEGSSCLMRRCSJ-AWEZNQCLSA-N 347.418 4.670 0 1 EJAF CC(C)=CCC/C(C)=C\c1nc2ccc(CN3CCOCC3)cc2[nH]1 587967101 HBKSBQQRLJZMBL-LGMDPLHJSA-N 339.483 4.545 0 1 EJAF CCc1ccc([C@@H](O)C(F)(F)C(=O)C23CC4CC(CC(C4)C2)C3)cc1 1857769641 UJMXYQQZHKHKJK-ZVQXUQNISA-N 348.433 4.703 0 1 EJAF C[C@]1(O)C[C@@]23CC[C@H]1C[C@]2(C)[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC3 2356725026 GWYVTGCQCDQIFZ-MWPJJYISSA-N 334.500 4.625 0 1 EJAF C/C=C/C1(NS(=O)(=O)c2ccc(C)cc2)CCC(C(C)(C)C)CC1 1613571 KLSAQKVKVFVPTH-AWNIVKPZSA-N 349.540 4.825 0 1 EJAF COc1ccccc1-c1ccc2ncnc(N(C)Cc3ccco3)c2c1 4264604 MFHWEROTSMDMOG-UHFFFAOYSA-N 345.402 4.535 0 1 EJAF CC(C)(C)C(=O)N1N=C(c2cc(F)ccc2F)C[C@H]1c1ccccc1 28572637 JQAYLIPNUJFLNN-SFHVURJKSA-N 342.389 4.689 0 1 EJAF CCC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCO)c3[C@H](C1)C2 45285516 SYDCSACHOOPYMT-UONOGXRCSA-N 342.870 4.679 0 1 EJAF O=C(NCC1CCCCC1)c1cc2c(-c3ccccc3)n[nH]c2s1 63298454 WYOMXSAYYXBPMN-UHFFFAOYSA-N 339.464 4.602 0 1 EJAF CC[C@]1(C(=O)N[C@H](C)c2csc(Cl)c2)[C@H](C)C1(Cl)Cl 299847369 FSQCRJYMIYCCOW-RGNHYFCHSA-N 340.703 4.799 0 1 EJAF COc1cc(OC)c2[nH]c([C@@H](C)SCc3ccccc3)nc2c1 586963099 KDYUZUJDMHNJPV-GFCCVEGCSA-N 328.437 4.575 0 1 EJAF Cc1nc(C2CC2)sc1-c1nc2cc(Br)cc(C)c2[nH]1 587011521 IEFYZZHQIQWRNN-UHFFFAOYSA-N 348.269 4.943 0 1 EJAF Cc1cccc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c12 587017211 IDTRVKPXRNSHBW-UHFFFAOYSA-N 326.812 4.710 0 1 EJAF Cc1cc(C)c2[nH]c(-c3ccnc(SCC(F)(F)F)c3)nc2c1 587091989 PZNUCSDWERJVMO-UHFFFAOYSA-N 337.370 4.896 0 1 EJAF Cc1noc(C)c1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587105480 AKTOJJMPEWSVOB-UHFFFAOYSA-N 326.355 4.718 0 1 EJAF Cc1c(Br)cc2nc(-c3ccc(F)c(F)c3)[nH]c2c1C 587143493 FTAKXGKIZNWLEW-UHFFFAOYSA-N 337.167 4.887 0 1 EJAF Fc1cc(C(F)(F)F)c2[nH]c(CCc3ccccc3F)nc2c1 587150410 OZZAZWWQZNYNAH-UHFFFAOYSA-N 326.268 4.645 0 1 EJAF COc1cc2c3c(c1)O[C@@H]([C@@H](CC(C)C)c1ccccc1)[C@@H](C2)C3=O 587443814 BVTIGJCMDMFNEM-SPEDKVCISA-N 336.431 4.641 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(N(C)CC)cc1)CC2=O 587469781 PNHCSDJSCABNAX-HXUWFJFHSA-N 339.435 4.507 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc3ncsc3c1)CC2=O 587496826 VDJJSCDVSSGEPY-QGZVFWFLSA-N 339.416 4.661 0 1 EJAF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)NCCCc1ccccc1 587627443 WMXBUIJYWVHCJP-UHFFFAOYSA-N 340.854 4.801 0 1 EJAF CC(=O)Nc1cccc(-c2[nH]c3cc(Cl)c(F)cc3c2C(C)=O)c1 587631424 LUBOXRJVLDCSBX-UHFFFAOYSA-N 344.773 4.788 0 1 EJAF CCCOc1cccc(Cc2nc3c(Cl)c(Cl)cnc3[nH]2)c1 587778059 GMVHRAUPOITTMQ-UHFFFAOYSA-N 336.222 4.644 0 1 EJAF Cc1ccsc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587841425 BFTXBEYDSPEERL-XPTSAGLGSA-N 340.261 4.582 0 1 EJAF COc1cc2c(cc1OC)[C@](CCC(C)C)(C(C)C)N(C)[C@H](C)C2 962634656 LEYIOIIBRSUNMD-IERDGZPVSA-N 333.516 4.868 0 1 EJAF COc1ccc2c(c1)CN1C(=N2)CS[C@@H]1c1ccccc1Cl 1865064 HCTREMGMQOGJBD-QGZVFWFLSA-N 330.840 4.640 0 1 EJAF CC(C)(C)c1ccc(OC(=O)C(C(F)(F)F)C(F)(F)F)cc1 3188871 WNVXWHKMPOUODZ-UHFFFAOYSA-N 328.252 4.630 0 1 EJAF biogenic Nc1ccc([C@@H](c2c[nH]cc2-c2ccccc2Cl)n2ccnc2)cc1 5933977 WNHIOMOBKXIISL-FQEVSTJZSA-N 348.837 4.752 0 1 EJAF COc1cc(C=C2c3ccccc3C(=O)c3ccccc32)cc(OC)c1 13524952 XZIBEIAQOUGUNE-UHFFFAOYSA-N 342.394 4.837 0 1 EJAF O=C(O)CCc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1 14978943 DFSUQHIGGXWNAK-UHFFFAOYSA-N 331.415 4.983 0 1 EJAF O=C(O)CCCCc1ccc(OCc2ccc3ccccc3n2)cc1 26720084 GEPCPHZJFQZONY-UHFFFAOYSA-N 335.403 4.611 0 1 EJAF CCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1 34077337 GIXYKLJTZGUBLX-UHFFFAOYSA-N 340.448 4.873 0 1 EJAF Cc1cc(=O)c(-c2ccc(Oc3ccc(Cl)cc3)cc2)c(C)n1O 40881054 QVOPBPRURDSWTM-UHFFFAOYSA-N 341.794 4.815 0 1 EJAF O=C1N(c2ccc3sccc3c2)CCN1c1cnccc1C1CC1 144361078 LPQRINAMYYYWHA-UHFFFAOYSA-N 335.432 4.620 0 1 EJAF Cc1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)cc1 144467768 IVITVTMELWMLLG-UHFFFAOYSA-N 340.382 4.970 0 1 EJAF O=C1C[C@@]2(N3CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 253679938 WGWAEYVRQPLOTP-COSOUPRKSA-N 345.486 4.771 0 1 EJAF Cc1ncsc1CCc1nc2ccc(Oc3ccccc3)cc2[nH]1 587028096 OCIJWYUYYDNFAZ-UHFFFAOYSA-N 335.432 4.905 0 1 EJAF Cc1c(-c2nc3cccc(F)c3[nH]2)cnn1-c1ccc(Cl)cc1 587075190 FXVPXXXGRNBDKG-UHFFFAOYSA-N 326.762 4.517 0 1 EJAF Fc1c(Cl)cc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc2c1F 587085079 YETFOLBNUOMIEW-UHFFFAOYSA-N 334.540 4.863 0 1 EJAF COc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)nc1 587105995 JIAUZBILOKEDRN-UHFFFAOYSA-N 338.366 4.517 0 1 EJAF Fc1c(F)c(F)c(/C=C\c2nc3cccc(F)c3[nH]2)c(F)c1F 587133919 FEFHJKJGUKNAHJ-PLNGDYQASA-N 328.215 4.568 0 1 EJAF Cc1c(Br)ccc2nc(-c3cc(S)ccc3F)[nH]c12 587140056 AKTHBWPSDVANIO-UHFFFAOYSA-N 337.217 4.729 0 1 EJAF Cc1ccc(C)c2[nH]c(-c3cccnc3NCc3ccccc3)nc12 587229157 AOIHWSJALDXBRY-UHFFFAOYSA-N 328.419 4.854 0 1 EJAF CSc1ccc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc2c1 587232215 OQEWRRVLVZIYBI-UHFFFAOYSA-N 349.459 4.835 0 1 EJAF C[C@@H](c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1)N(C)C 587502140 DXAMAMMUIGWJAM-OYHNWAKOSA-N 349.474 4.895 0 1 EJAF C[C@@H]1Cc2cc(F)ccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587510081 USSNEQJGMAJGTQ-MCMMXHMISA-N 336.406 4.757 0 1 EJAF CN(C)c1cccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587513357 RVTHTAGDBXWBJU-JOCHJYFZSA-N 335.447 4.512 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(Cl)CCC2)N1 587706195 PDHBGTCJMRPDBQ-PSLIRLAXSA-N 344.655 4.624 0 1 EJAF CCOc1cc(-c2nc3cccc(OC(F)(F)F)c3[nH]2)ccc1C 587778113 JHDZQBQFAHZPSC-UHFFFAOYSA-N 336.313 4.836 0 1 EJAF CCOC(=O)c1ccc2nc(/C=C(/CC)c3ccc(C)cc3)[nH]c2c1 587967637 PPLRJSVCIMBRHY-SQFISAMPSA-N 334.419 4.999 0 1 EJAF COC(=O)C[C@H](C)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]12C 2356761580 POYDSQYENWJRER-QVWLALMTSA-N 336.516 4.735 0 1 EJAF O=C(OCc1ccccc1)N1CC[C@H]2C[C@H]1c1ccc(Cl)cc12 103051820 GXZAXFBHGVGWPR-KSSFIOAISA-N 327.811 4.911 0 3 EJAF O=C(O)c1ccc2c(c1)nc(-c1ccsc1)n2C1CCCCC1 13588428 BCYWSFMDAURAHE-UHFFFAOYSA-N 326.421 4.968 0 1 EJAF COc1ccc2c(c1)O[C@@H]1c3ccc(O)c(CC=C(C)C)c3OC[C@@H]21 15115196 NYWUHXBEDBSRQB-LAUBAEHRSA-N 338.403 4.519 0 1 EJAF endogenous,in-man COc1ccc2c(c1)[C@@]13CC[C@H](C)C[C@@H]1[C@@H](C2)N(CC1CCC1)CC3 26666099 SXJAZXXHMTXUEE-PARPOCPVSA-N 339.523 4.800 0 1 EJAF CCOC(=O)Cc1nc(-c2ccccc2Cl)oc1-c1ccsc1 27091346 BOWDKRJPFSRWIK-UHFFFAOYSA-N 347.823 4.829 0 1 EJAF CC(C)=CCN1Cc2cc(Cl)cc3nc(S)n(c23)C[C@H]1C(C)C 27875133 SUEMHKHYAQQSNY-INIZCTEOSA-N 349.931 4.785 0 1 EJAF O=C(Nc1ccc(Cl)cc1)c1sccc1NCc1ccncc1 28957051 LXJWXTCBXDALRB-UHFFFAOYSA-N 343.839 4.661 0 1 EJAF Fc1cccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)c1 96910034 XFQLNDIGDYVQBW-UHFFFAOYSA-N 346.449 4.815 0 1 EJAF CC[C@]1(C(=O)N[C@@H](C)Cc2ccc(Cl)cc2)[C@H](C)C1(Cl)Cl 103289891 AEATYSHERPJELM-ZIBATOQPSA-N 348.701 4.607 0 1 EJAF O=C(Nc1ccc(CC[C@H]2CCCNC2)cc1)c1ccc(Cl)cc1 117718206 ISUWQAGJDHWBDZ-MRXNPFEDSA-N 342.870 4.525 0 1 EJAF CC[C@@H](c1ccccc1)[C@@H]1C(=O)C[C@@](CC)(c2ccccc2)OC1=O 147880271 YHXHGOWELPMLIY-DWLFOUALSA-N 336.431 4.618 0 1 EJAF CCC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc(C3CCCCC3)cc1)N2 169329830 GNESLQYXMBLEBJ-IIZPIQPGSA-N 325.496 4.938 0 1 EJAF CCC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 299873121 PQCRZWCSVWBYSC-TYZHSBRISA-N 328.452 4.570 0 1 EJAF Fc1cc2nc(-c3ccccc3OCc3cscn3)[nH]c2cc1F 587030037 YWHJFTLXSDMTFV-UHFFFAOYSA-N 343.358 4.544 0 1 EJAF CNc1cc(Cl)ccc1-c1nc2cccc(OC(F)(F)F)c2[nH]1 587066877 IUNWLAFLHMCDFO-UHFFFAOYSA-N 341.720 4.824 0 1 EJAF Cc1ccc2c3c(cc(CCC(=O)C(C)C)nc13)-c1ccccc1C2=O 587099385 GWUQJDQRKUHCRI-UHFFFAOYSA-N 343.426 4.912 0 1 EJAF Fc1ccccc1-c1cccc(-c2nc3cc4c(cc3[nH]2)OCO4)c1 587153645 WZNDDGLZFZWIOY-UHFFFAOYSA-N 332.334 4.765 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(O)c3ccccc13)CC2=O 587478073 GGGUTKRRJDZBDF-OAQYLSRUSA-N 348.398 4.910 0 1 EJAF Cc1c(F)cccc1CC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587506159 MRALSGVYFDEXBY-KRWDZBQOSA-N 338.422 4.980 0 1 EJAF C[C@]1(c2cc3cccc(O)c3o2)CC(=O)c2ccc3c(c2O1)CCCC3 587532322 LCOYMQGJLOCWJU-JOCHJYFZSA-N 348.398 4.898 0 1 EJAF COc1ccc(C(=O)c2c(C(F)(F)F)[nH]c3cccc(F)c23)cc1 587633929 OSGBEJJVILTNIB-UHFFFAOYSA-N 337.272 4.565 0 1 EJAF CCC1=C[C@]2(CCC1)N[C@H](C)Cc1ccc(F)c(Br)c12 587819600 VLLLNIAMUISYNR-DIFFPNOSSA-N 338.264 4.838 0 1 EJAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2c(Cl)c(Cl)cnc2[nH]1 587928694 AYKRDHQTKIUWAY-QGHHPUGFSA-N 348.233 4.719 0 1 EJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2cc(Cl)cc(F)c2[nH]1 587932693 YJZKURQWJXWLJN-SGTLLEGYSA-N 330.790 4.809 0 1 EJAF CCC(C)=CC(=O)O[C@@H]1c2c(C)coc2C[C@]2(O)CCC[C@H](C)[C@@]12C 2356499984 NWHCWVQWNGWGCK-PSMQTCRGSA-N 346.467 4.642 0 1 EJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@@H](C(C)C)[C@@]1(C)CCC(=O)O 2356678094 RTFZSQZXZDXAHA-SQGPQFPESA-N 336.472 4.907 0 1 EJAF C[C@@H]1CC[C@]2(C)[C@H](CCCC2(C)C)[C@@]1(C)CCC1=CC(=O)O[C@H]1O 2356790025 FADJPRMGLVUROF-AEKKOLJUSA-N 334.500 4.837 0 1 EJAF Cc1cc(C)cc([C@H](O)c2nc(-c3ccc4ccccc4c3)c[nH]2)c1 61904857 HZCAWYVJOBSPKH-NRFANRHFSA-N 328.415 4.928 0 3 EJAF FC(F)(F)c1ccc(SC[C@@H](c2ccncc2)c2c[nH]cn2)cc1 64475100 YXEZVHWJNRFKSI-HNNXBMFYSA-N 349.381 4.748 0 1 EJAF C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1O 66097481 KEOBSGVCNPPEQR-APBUJDDRSA-N 342.389 4.782 0 1 EJAF Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C(F)(F)F)ncc2c1 144371987 NZSDTXQVYXRADS-UHFFFAOYSA-N 348.299 4.850 0 1 EJAF Cc1ccc(C2=NN(c3nc(O)cs3)[C@@H](c3ccc(C)cc3)C2)cc1 169726246 BQRGQEHXXXZSHK-GOSISDBHSA-N 349.459 4.821 0 1 EJAF COc1ccc2nc(-c3nc4cc(Cl)c(OC)cc4[nH]3)sc2c1 587035838 ULHZLBPQNGZRGU-UHFFFAOYSA-N 345.811 4.510 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc3cc(Cl)ccc3o1)O2 587380873 XQFARCLHROCHBG-LJQANCHMSA-N 341.794 4.857 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C)n(C3CCCC3)c1C)O2 587391771 YRHLUFPBRAMGKH-FQEVSTJZSA-N 338.451 4.817 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CC)(c1ccc(O)cc1C)CC2=O 587492760 YKLKYGCGXDSTMC-OAQYLSRUSA-N 340.419 4.629 0 1 EJAF Cc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(Cl)n1 587500563 QDLGRYZSVLVHSS-KRWDZBQOSA-N 327.811 4.629 0 1 EJAF C[C@@]1(c2cc(F)cnc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587508756 QKFKGPDIKVBBDF-IBGZPJMESA-N 345.801 4.634 0 1 EJAF O=C1C[C@H](c2cccc3ncccc23)Oc2c1ccc1c2CCCC1 587524146 JHTGFOKMKHGXJM-OAQYLSRUSA-N 329.399 4.820 0 1 EJAF Cc1cc(C(=O)c2c(C(F)(F)F)[nH]c3cccc(F)c23)c(C)o1 587633572 GUBHKEKBJZXVAE-UHFFFAOYSA-N 325.261 4.767 0 1 EJAF Cc1ccnc2c1CCN[C@]2(C)c1ccc(-c2ccccc2)c(F)c1 963068190 BVFVRQYJCMNXQL-JOCHJYFZSA-N 332.422 4.605 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@]12CC[C@H](C(=O)OCC)[C@@H](C)C2 963241581 MYHFPAJGUQZTIO-WCIYBSDLSA-N 343.511 4.538 0 1 EJAF CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N(C)C 4294933 QRDFSUNGIHTVLS-WOJBJXKFSA-N 344.499 4.912 0 1 EJAF C[C@H]1CC[C@@]2(C)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CC[C@@H](C)CC(=O)O 13402344 LGKWFTJHZPDXFD-QDKUENGFSA-N 336.472 4.741 0 1 EJAF COc1ccc([C@H]2CCc3ccc(O)c(CC=C(C)C)c3O2)c(O)c1 14819207 LCGZWKGCXCRMAL-HXUWFJFHSA-N 340.419 4.681 0 1 EJAF endogenous,in-man CN1[C@H]2CC[C@@H]1[C@@H](Cc1ccc(F)cc1)C[C@H]2Cc1ccc(F)cc1 28525776 OFWHAWFSGDUVFQ-MTIDIVMFSA-N 341.445 4.849 0 1 EJAF CC[C@@H](O)c1ccc(Nc2c3ccccc3nc3c2c(C)nn3C)cc1 29037855 VLXDOWKBPUUOOQ-GOSISDBHSA-N 346.434 4.617 0 1 EJAF CCO[C@@H](c1ccc(Cl)cc1)c1ccc(C(C)C)cc(=O)c1O 29466416 HHQMEWAYZJDDBJ-IBGZPJMESA-N 332.827 4.655 0 1 EJAF Cc1ccc(-c2nc(CNc3cc(C)nn3-c3ccccc3)co2)cc1 72183283 JCSQJGWHVYVBSU-UHFFFAOYSA-N 344.418 4.756 0 1 EJAF Cc1cccc(-c2nc3cnc4cc(Br)ccc4c3[nH]2)c1 73219861 VBSLUTVCFSHBPF-UHFFFAOYSA-N 338.208 4.849 0 1 EJAF O=C(O)c1cc2cc(-c3ccccc3)ccc2c(Br)c1O 114111560 UISPFOJJZIPYLC-UHFFFAOYSA-N 343.176 4.673 0 1 EJAF Oc1c(-c2nc3ccc(Br)cc3[nH]2)ccc2c1CCCC2 586898676 SHDLVEIITPBEBT-UHFFFAOYSA-N 343.224 4.577 0 1 EJAF CS[C@@H]1CCCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586994220 QJWCYABPUFDTRB-MRXNPFEDSA-N 347.439 4.892 0 1 EJAF Cc1nc(C2CC2)sc1-c1nc2cc(Cl)c(Cl)nc2[nH]1 587013212 ZEKWGLNILMIOGG-UHFFFAOYSA-N 325.224 4.574 0 1 EJAF Clc1ccccc1-c1nc(-c2nc3cncc(Cl)c3[nH]2)co1 587063581 WVRVFWYRDMLQAV-UHFFFAOYSA-N 331.162 4.587 0 1 EJAF C[C@@]1(c2nc3cc4ccccc4cc3[nH]2)C=C(c2ccccc2F)NO1 587157379 TZTNSEKDQZGADA-NRFANRHFSA-N 345.377 4.646 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Cl)c(F)c(Cl)c1)O2 587383413 ZXWCRHBNEQBHDL-CQSZACIVSA-N 340.181 4.730 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc3cc(C)ccc3c1)O2 587406635 SWIJYHFHVUSFPE-JOCHJYFZSA-N 331.415 4.919 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1ccc(-c4ccc(C)cc4)o1)[C@@H](C2)C3=O 587448134 BQSUIIBLDZGVIR-KSFYIVLOSA-N 346.382 4.752 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc3c(s1)CCC3)CC2=O 587494216 JIOPVLZIEDZEQJ-FQEVSTJZSA-N 342.460 4.776 0 1 EJAF CC[C@@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587811559 GRJYHRYVEQSIQK-SGTLLEGYSA-N 348.259 4.776 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](CCc2ccccc2)N1 587819102 LCQQDBGBWGOODG-KPZWWZAWSA-N 348.259 4.796 0 1 EJAF COc1cc(-c2ccc[nH]2)[nH]c1C=CC1=[N+](C)c2ccccc2C1(C)C 1857587435 IPVIFIDPKDDWQB-UHFFFAOYSA-O 346.454 4.738 0 1 EJAF CC(=O)O[C@H]1CC[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3C 2356396454 LLEADQQVTIBBHB-MDAGXAHXSA-N 346.511 4.776 0 1 EJAF COc1cc(O)ccc1C=CC(=O)O[C@@H]1C[C@@H](C(C)(C)C)CC[C@@H]1C 2356546549 NESKYDQMVVKVSK-QILLFSRXSA-N 346.467 4.808 0 1 EJAF COC(=O)C[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356708554 UCSNJCLUEXCBAM-DWMMTAKRSA-N 348.527 4.569 0 1 EJAF C[C@@H]1C(=O)O[C@@H](CCCCCCCCCC(C)(C)C)[C@H]1C(=O)O 2356843975 NRFWTRPHJATQOB-JYJNAYRXSA-N 326.477 4.806 0 1 EJAF CC(C)CNC(=O)c1cccc2c(-c3ccc(F)c(F)c3)coc12 61898781 VROGXMNFNWOVNZ-UHFFFAOYSA-N 329.346 4.764 0 3 EJAF O=c1[nH]c2ccc(-c3cccc(Cl)c3)cc2n1Cc1ccccc1 26388 HMLVMHDKNACECO-UHFFFAOYSA-N 334.806 4.698 0 1 EJAF O[C@H](CCCCCCc1ccccc1)c1ncc(-c2ccccn2)o1 13611970 CQLYFUMAOJXWCO-LJQANCHMSA-N 336.435 4.963 0 1 EJAF c1ccc(OCCCN2[C@H]3CC[C@@H]2c2c([nH]c4ccccc24)C3)cc1 27104982 JSTVGIPYYFTPBE-HRAATJIYSA-N 332.447 4.699 0 1 EJAF CCCCCOC(=O)c1cc(O)c(-c2cc(C)cc(C)c2)c(O)c1 28706783 CHWBADWVZSYNNL-UHFFFAOYSA-N 328.408 4.729 0 1 EJAF CCCCc1cn(-c2c(Cl)cc(Br)cc2Cl)nn1 28825639 XJWOWBGWORGKJS-UHFFFAOYSA-N 349.059 4.679 0 1 EJAF CC(C)=CCOc1cc(Nc2nc(C)nc(Cl)n2)ccc1Cl 35010594 FTYROGMPNRXYOD-UHFFFAOYSA-N 339.226 4.575 0 1 EJAF CCCCC/C=C\CC(=O)CC/C=C/C=C\[C@@H](O)CCCC(=O)O 38260304 AHHXLFNPCWCNQF-WWIKSGRJSA-N 336.472 4.591 0 1 EJAF in-vitro COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2cc1CC=C(C)C 40862912 BVTZAHKRSBADDO-UHFFFAOYSA-N 336.387 4.683 0 1 EJAF biogenic CC(C)(C)CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 40972493 HKAWDFULXXWATI-UHFFFAOYSA-N 342.283 4.892 0 1 EJAF Cc1c(N2CCC(C)CC2)c2ccccc2n(-c2ccccc2)c1=O 82130876 IESOVRDDJFWSJZ-UHFFFAOYSA-N 332.447 4.535 0 1 EJAF Cn1cc(C(=O)N2CCC[C@H]3c4ccccc4CC[C@@H]32)c2ccccc21 96169326 BKTZGVWAEIGTTL-AVRDEDQJSA-N 344.458 4.513 0 1 EJAF CC(C)Oc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12 103243489 JNQQHDOQWCVKPG-UHFFFAOYSA-N 344.794 4.813 0 1 EJAF CC(C)c1ccc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)cc1 114337296 SYMSBEWTPUJRTA-NRFANRHFSA-N 348.494 4.763 0 1 EJAF CCCCc1cc(-n2[nH]c3c(cnc4cc(C)ccc43)c2=O)cs1 147952800 FPRSMHOBNLTRLT-UHFFFAOYSA-N 337.448 4.580 0 1 EJAF CCCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1C 261186324 XNZYJIGZEOJXTK-GLRZTSSQSA-N 325.452 4.884 0 1 EJAF Cc1ncsc1CCc1nc2cccc(OCc3ccccc3)c2[nH]1 587027395 DGWRXQLYGQINJD-UHFFFAOYSA-N 349.459 4.692 0 1 EJAF Cc1ccc2c(ccc3nc(-c4ncoc4CCC(F)(F)F)[nH]c32)n1 587091963 KCJARXCHGCIGSX-UHFFFAOYSA-N 346.312 4.569 0 1 EJAF FC(F)(F)c1ccc2nc(-c3ncccc3C(F)(F)F)[nH]c2c1 587109145 UEGFEBGUTXZBPG-UHFFFAOYSA-N 331.219 4.663 0 1 EJAF CC[C@@H](Oc1ccccc1F)c1nc2cc(OC)c(Cl)cc2[nH]1 587156540 VBGNMPWLEBQNJF-CQSZACIVSA-N 334.778 4.894 0 1 EJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3ccc(F)c(Br)c3[nH]2)c1 587162731 YNSDNLVBYLMXLB-QWRGUYRKSA-N 349.178 4.875 0 1 EJAF CN(C)[C@H](c1ccc(F)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1 587164600 XKKDSYMAWQOAPV-OAHLLOKOSA-N 338.213 4.660 0 1 EJAF O=C1c2ccccc2-c2cc(-c3cc(O)cc(O)c3)nc3cccc1c23 587206791 NCFNFXATUXHAQC-UHFFFAOYSA-N 339.350 4.524 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccn(C3CCCC3)c1)CC2=O 587472245 ZCPBCMSWRLHVGU-FQEVSTJZSA-N 339.435 4.968 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1c[nH]c3cc(C)ccc13)CC2=O 587482569 JKUCKQPHJCCUPU-FQEVSTJZSA-N 335.403 4.841 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H]2CC[C@]1(C)C2(C)C 587484649 TYVVPWBJHBIEIE-PZVFOTJXSA-N 328.452 4.895 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)([C@@H]1C[C@H]3C=C[C@H]1CC3)CC2=O 587487516 FIPRXOGRKCCNHV-JFIGOFHMSA-N 326.436 4.671 0 1 EJAF COc1cc(Cl)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587498621 FFVXRNRYLAYNBO-IBGZPJMESA-N 342.822 4.934 0 1 EJAF O=C1C[C@]2(Cc3[nH]c4ccccc4c3C2)Oc2c1ccc1c2CCCC1 587524105 KCCXGBYSJKPJDY-QHCPKHFHSA-N 343.426 4.550 0 1 EJAF C[C@@H](CCCC(C)(C)O)C[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587529490 OKPIPEPSLYOHRN-DOTOQJQBSA-N 344.495 4.867 0 1 EJAF COc1ccc(C)cc1[C@H]1c2ccsc2CCN1Cc1ccco1 962699624 ACIIJUIQZVBCPL-HXUWFJFHSA-N 339.460 4.806 0 1 EJAF CN(C)C1(c2cccs2)CCC2(CCN(CC3CCCC3)C2)CC1 1857554843 GTWAXCUGFVQLLX-UHFFFAOYSA-N 346.584 4.961 0 1 EJAF CCNC(=O)NCCCCC=CCCCCCCCCCC(=O)O 2356709098 OUFBVXMGWWCVFO-UHFFFAOYSA-N 340.508 4.628 0 1 EJAF COc1c(CC=C(C)C)cc2ccc(=O)oc2c1OCC=C(C)C 15115005 KQVXNVAPNVELEE-UHFFFAOYSA-N 328.408 4.655 0 1 EJAF biogenic,in-vitro CN(C)c1ccc(NC(=S)c2cnoc2C2CCCCC2)cc1 26285692 OSNVLHKZNJTJEW-UHFFFAOYSA-N 329.469 4.576 0 1 EJAF N=c1sc2ccccc2n1CC(=O)c1ccc(C2CCCC2)cc1 28526868 VWNNQUUPGCSFFF-UHFFFAOYSA-N 336.460 4.723 0 1 EJAF S=C(Nc1ccccc1)N1N=C(c2ccco2)C[C@H]1c1ccccc1 28707048 SFZGKQZXFQTIHI-SFHVURJKSA-N 347.443 4.828 0 1 EJAF Cc1ccc(-c2nc3ccccc3c(=O)n2Cc2ccccc2F)cc1 34861131 UFUVZSKPMDGCDO-UHFFFAOYSA-N 344.389 4.559 0 1 EJAF CCC(=O)OC(CCN(CC)CC)(c1ccccc1)c1ccccc1 45203075 GYGJTPMSTLFUBN-UHFFFAOYSA-N 339.479 4.615 0 1 EJAF C[C@@H](C(=O)O)c1ccc(C[C@H]2CCCC2=O)c(-c2ccc(F)cc2)c1 72105410 YZWYDYLEKOVQQJ-CXAGYDPISA-N 340.394 4.593 0 1 EJAF O=C(Nc1cccc(F)c1)Nc1cc(C2CC2)nn1-c1ccccc1 96273824 XLGSEAAABNTSNH-UHFFFAOYSA-N 336.370 4.533 0 1 EJAF Cc1nc(-c2ccccc2)sc1Cc1nc2ccc(Cl)nc2[nH]1 587010754 AQDUJEGBNOZXFX-UHFFFAOYSA-N 340.839 4.634 0 1 EJAF CC(C)(C)c1cccc2nc([C@H](CN)Cc3ccc(Cl)cc3)[nH]c12 587071273 YZUGBNBAMIDYGG-AWEZNQCLSA-N 341.886 4.799 0 1 EJAF Cc1cc(Cl)cc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12 587075092 CGSRZGUKHYLRGL-OAHLLOKOSA-N 346.217 4.795 0 1 EJAF Cc1cc(Br)c2[nH]c([C@@](F)(Cl)C(F)(F)F)nc2c1 587089440 DBUBNSIYUJRLRW-VIFPVBQESA-N 345.521 4.557 0 1 EJAF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(F)cc1F 587505166 KZNFWCSTJBVKAH-GOSISDBHSA-N 344.357 4.559 0 1 EJAF O=C1C[C@@]2(CCc3c2[nH]c2ccccc32)Oc2c1ccc1c2CCCC1 587528293 YRFWRWZFQCYURQ-HSZRJFAPSA-N 343.426 4.854 0 1 EJAF COC(=O)c1c(-c2ccccc2Br)[nH]c2cc(F)ccc12 587632810 RCVIJORBYHMEKI-UHFFFAOYSA-N 348.171 4.523 0 1 EJAF Fc1ccc2[nH]c(-c3nnc(SCc4ccccc4)o3)cc2c1 618011816 UWJWUZNIBZDXAX-UHFFFAOYSA-N 325.368 4.649 0 1 EJAF FC(F)(F)Oc1ccc(-c2ccn3ncc(C(F)(F)F)c3c2)cc1 653830177 YOUNPEUJZBBMQQ-UHFFFAOYSA-N 346.230 4.919 0 1 EJAF Fc1ccc2c(c1)C[C@H]1CCCN1[C@]2(Cc1ccccc1F)C1CC1 963106702 KEYUQOGBRQBBLW-DENIHFKCSA-N 339.429 4.833 0 1 EJAF C/C=C1/[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](NCC)CC[C@]4(C)[C@H]3CC[C@]12C 1772576223 YKSSCHLSKKEPGG-WHHHUGOESA-N 345.571 4.924 0 1 EJAF O=c1cc(-c2ccsc2)oc2cc(-c3ccc4c(c3)OCO4)ccc12 61948095 NPGVMZPVQKGIMH-UHFFFAOYSA-N 348.379 4.917 0 3 EJAF Cc1ccc2nc(C3C(=O)c4cccc5cccc(c45)C3=O)ccc2c1 100811743 LVUJBGBHHAIKCZ-UHFFFAOYSA-N 337.378 4.859 0 3 EJAF CC(C)c1cnn2c(NCc3cccnc3)cc(-c3ccccc3)nc12 28958771 ZKIHCRRMROTOGY-UHFFFAOYSA-N 343.434 4.527 0 1 EJAF C[C@H]1CCC[C@@H](C)N1CCCC(O)(c1ccccc1)c1ccccc1 29556726 QFRJAOXDPKHKQD-BGYRXZFFSA-N 337.507 4.966 0 1 EJAF CC(=O)OC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1 38783287 JOCAVHYPYYQCLX-CPSBXNMUSA-N 330.468 4.799 0 1 EJAF Clc1cccc(O[C@@H](c2cccnc2)C2CCNCC2)c1Cl 42923179 NTBRVAZZXJHBGJ-QGZVFWFLSA-N 337.250 4.508 0 1 EJAF Nc1nc(Nc2ccccc2)sc1C(=O)c1ccc2ccccc2c1 96905497 RKBALHPGBQMZOG-UHFFFAOYSA-N 345.427 4.853 0 1 EJAF COc1ccc2c(=O)c(CCCCCC(F)(F)F)c(C)[nH]c2c1 96933120 QILPQTNRAWRWDR-UHFFFAOYSA-N 327.346 4.510 0 1 EJAF COC(=O)/C=C(\C)CC[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 210716732 BNYWADFAGBPZJB-ZRFORNCLSA-N 336.516 4.880 0 1 EJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2OC1CC1 253633992 POSDCFGKQJATFR-RXTIWMTQSA-N 330.512 4.858 0 1 EJAF C=Cc1ccc(-c2nc3ncc(Br)c(Cl)c3[nH]2)cc1 586882211 WBCCMTAYGBDZNR-UHFFFAOYSA-N 334.604 4.684 0 1 EJAF Clc1ccc2nc(-c3ccnc(Cl)c3Br)[nH]c2c1 586979792 VDWJXYKCNDFKNA-UHFFFAOYSA-N 343.011 4.694 0 1 EJAF Cc1c([C@H]2CCCNC2)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587095965 DLWAALIFBYCOMI-HNNXBMFYSA-N 342.442 4.530 0 1 EJAF O=C(c1nc2cc(F)c(F)cc2[nH]1)c1c(Cl)ccc(F)c1Cl 587133572 UFCDLLAJMANKQL-UHFFFAOYSA-N 345.107 4.518 0 1 EJAF Fc1cc(Br)c2[nH]c(-c3cc(S)ccc3F)nc2c1 587141292 ODBKESXOCCLBPC-UHFFFAOYSA-N 341.180 4.559 0 1 EJAF O=C1C[C@H](c2ccc(-c3cccnc3)o2)Oc2c1ccc1c2CCCC1 587514260 IABWFQFBAYRKSF-OAQYLSRUSA-N 345.398 4.927 0 1 EJAF C[C@@]1(c2c[nH]c3ccccc23)CC(=O)c2ccc3c(c2O1)CCCC3 587521124 ALQALBZCHYJAST-QFIPXVFZSA-N 331.415 4.927 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC(C)(C)C2)N1 587819525 IOXXUEVIKNVFSR-PIGZYNQJSA-N 340.280 4.918 0 1 EJAF COc1cc(C)c(OC)n1-c1ccc(Oc2ccc(F)cc2)c(F)c1 587944238 BAWXUPRTJYJRAJ-UHFFFAOYSA-N 345.345 4.873 0 1 EJAF Oc1nccc2nc(/C=C\c3ccccc3Oc3ccccc3)[nH]c12 587950781 UVMYWHTXNNAPIJ-KHPPLWFESA-N 329.359 4.626 0 1 EJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2c(F)cnc(Cl)c2[nH]1 587952599 ULJPKMLSNBHDFP-NHCYSSNCSA-N 325.815 4.797 0 1 EJAF Clc1cccc(CN=c2[nH]nc(-c3ccccc3)c3ccccc23)c1 1857581925 GLQMWJMTCUNICM-UHFFFAOYSA-N 345.833 4.984 0 1 EJAF C[C@@H](CCOC=O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 1857604805 QWCZPVWPQWROTC-MTFRMWQMSA-N 338.532 4.959 0 1 EJAF COc1ccc(Nc2cc3c(cn2)ncn3Cc2ccccc2)c(C)c1 74388303 OVBRMSYJCAHLIC-UHFFFAOYSA-N 344.418 4.540 0 3 EJAF Fc1cc(F)cc(CNc2cc(Oc3cccc(Cl)c3)ncn2)c1 34029760 HRIQXIXIFYOKGK-UHFFFAOYSA-N 347.752 4.813 0 1 EJAF O=C(c1ccccc1)c1ccc(OCCCCCN2CCCC2)cc1 36489078 DWKZXEXTVBRZEL-UHFFFAOYSA-N 337.463 4.563 0 1 EJAF COc1ccc(N2Cc3cccc(OC)c3OCc3ccccc32)cc1 71340722 CXECQEHGEUAWCP-UHFFFAOYSA-N 347.414 4.935 0 1 EJAF CCCCCn1c(CC(C)(C)C)nc2c(NCC(C)C)ncnc21 82178195 PDNLDBMUMIYRQV-UHFFFAOYSA-N 331.508 4.673 0 1 EJAF Clc1ccc(CNCCCCOc2ccc3ncccc3c2)cc1 95593817 QJVAQVAXGVBMPQ-UHFFFAOYSA-N 340.854 4.837 0 1 EJAF CCc1cc([C@@H]2[C@@H](c3ccc(Cl)cc3)C[C@H]3CC[C@H]2N3C)on1 100862615 ZJSJRAMPYCUPKH-YWTNHNAXSA-N 330.859 4.624 0 1 EJAF CCOC(=O)CCCCCc1ccc(OCc2ccccc2)cc1 169343353 RROZRFKFEPPPNC-UHFFFAOYSA-N 326.436 4.932 0 1 EJAF CCO[C@H](C(=O)O)c1cc(CC=C(C)C)c(O)c(CC=C(C)C)c1 238741543 UEKDFFNJKYTREE-IBGZPJMESA-N 332.440 4.572 0 1 EJAF COC(=O)/C=C(\C)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2C=C[C@@]1(C)O 238782881 BIOPMYGYFZQVTC-RFKCQQNWSA-N 334.500 4.656 0 1 EJAF CCCCSC[C@H]1[C@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@H]1O2 253862587 GGCPETSUFBTBRA-NRUOAURRSA-N 326.502 4.515 0 1 EJAF FC(F)(F)c1cc2nc(CCc3cc4ccccc4o3)[nH]c2cn1 586904473 VHCHKAKMVMBZKE-UHFFFAOYSA-N 331.297 4.508 0 1 EJAF CC[C@@H]1OCCC[C@@H]1c1nc2cc(Br)cc(Cl)c2[nH]1 586914689 XSSSLWMLROINIH-CABZTGNLSA-N 343.652 4.651 0 1 EJAF Cc1nc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cs1 586993878 KQFISYKMWFEYKG-UHFFFAOYSA-N 344.395 4.584 0 1 EJAF COc1ccc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2n1 587052142 WZMNAMJJJGVTRB-BDAKNGLRSA-N 334.206 4.544 0 1 EJAF COc1ccc2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2c1 587075833 KNIIVBLDJFLKQS-GOSISDBHSA-N 341.842 4.562 0 1 EJAF O=Cc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1 587206829 OPZHYDCLHANROG-UHFFFAOYSA-N 335.362 4.926 0 1 EJAF Cc1cc2nc(-c3ccc(NC(=O)C(C)(C)C)nc3)[nH]c2cc1Cl 587247947 ZAOLDXIADQCOBW-UHFFFAOYSA-N 342.830 4.571 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1cc(C)cc(C(F)(F)F)c1)[C@@H](C2)C3=O 587420115 IFBXGVHQBLBFPS-KSSFIOAISA-N 348.320 4.511 0 1 EJAF C[C@@H]1CC[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[C@H](C)C1 587602003 GPKXUVHTSBQBMN-ZXALIEMXSA-N 338.403 4.549 0 1 EJAF Cc1ccc(-c2[nH]c3c(C(=O)O)cccc3c2C(=O)C(F)F)cc1C 587637215 FGTXYLCRSIEJTE-UHFFFAOYSA-N 343.329 4.598 0 1 EJAF OC1=C[C@@H](c2ccccn2)N(c2ccccc2)[C@H](c2ccccn2)C1 653794084 IVNGSWABQQWLNF-SFTDATJTSA-N 329.403 4.611 0 1 EJAF Cc1c(F)ccc2c1[C@H](c1ccc(C(F)(F)F)cc1F)NCC2 962369801 BFWCBZCTIBVERE-INIZCTEOSA-N 327.296 4.527 0 1 EJAF Cc1cccnc1[C@@H]1CCC[C@@]2(C1)NCCc1cc(Cl)ccc12 963392056 XNXCEBAIXRRPCW-UZLBHIALSA-N 326.871 4.742 0 1 EJAF O=C(O)CCc1nc(-c2ccccc2Cl)c(-c2ccccc2)o1 1857541233 KCXXPIVBPKZWHN-UHFFFAOYSA-N 327.767 4.679 0 1 EJAF COc1ccc(CC2c3ccccc3C(=O)c3ccccc32)cc1OC 13524999 LBMGLYGVBUCIRV-UHFFFAOYSA-N 344.410 4.623 0 1 EJAF CC[C@@H](C)Sc1nc(Cc2ccc3ccccc3c2)c(C)c(=O)[nH]1 13761939 CGMRQTLSKGOXDU-CYBMUJFWSA-N 338.476 4.713 0 1 EJAF CCCC[C@]12Cc3ccccc3[C@H](O1)c1c(c3ccccc3oc1=O)O2 36379208 FNMLEPWRSYBIOA-UGKGYDQZSA-N 348.398 4.734 0 1 EJAF C[C@H]1[C@H](Nc2cc(-c3ccc(F)cc3F)ncn2)C[C@@H]2C[C@H]1C2(C)C 82162194 MHWAOKBPGLWWFX-DJZPMSPPSA-N 343.421 4.904 0 1 EJAF Cc1cnc(-c2cnc(N3CCC(C)CC3)nc2-c2ccccc2C)o1 82177500 BUPPSJRQENJDNQ-UHFFFAOYSA-N 348.450 4.652 0 1 EJAF CC(=O)OC[C@]12CC[C@@](C)(O)[C@@H]3C[C@@]31[C@@H]1CC[C@H](C(C)C)[C@@]1(C)CC2 95561286 HDXBABDTJZLDOP-LNQCWKBBSA-N 348.527 4.569 0 1 EJAF O=C1NC[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 96929861 HTKNCQZCINRNGM-DOMZBBRYSA-N 340.637 4.644 0 1 EJAF CC[C@]1(C(=O)N[C@H](C)Cc2ccc(Cl)cc2)[C@@H](C)C1(Cl)Cl 169317656 AEATYSHERPJELM-UEKVPHQBSA-N 348.701 4.607 0 1 EJAF O=[S@](CC1[C@@H](c2ccccc2)[C@@H]1c1ccccc1)c1ccccc1 195759695 MVULGCSHGFLUBH-CQOQZXRMSA-N 332.468 4.992 0 1 EJAF in-vitro COc1cccc(Nc2ccc3c(c2)ncn3-c2ccccc2OC)c1 200659955 HJSWRSKIGGBYOW-UHFFFAOYSA-N 345.402 4.786 0 1 EJAF Cc1cc(Br)c(-c2nc3ccc(F)c(C)c3[nH]2)cc1F 587137807 MFZNUGBRUYGHJN-UHFFFAOYSA-N 337.167 4.887 0 1 EJAF COc1ccc(NC(C)(C)c2nc3ccc(Cl)c(C)c3[nH]2)cc1 587201410 LXJNKGWMZLZDOY-UHFFFAOYSA-N 329.831 4.881 0 1 EJAF Cc1c(Cl)ccc2nc(-c3ccc(NC(=O)C(C)(C)C)nc3)[nH]c12 587247896 WZKPWMPFKDVNBG-UHFFFAOYSA-N 342.830 4.571 0 1 EJAF COc1cc2c3c(c1)O[C@@H](CC1=C(C)CCCC1(C)C)[C@@H](C2)C3=O 587443852 BZPHACDVPPKMSY-WBVHZDCISA-N 326.436 4.728 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CC)(c1ccccc1F)CC2=O 587466809 OGDXFHGXBJLJLM-HXUWFJFHSA-N 328.383 4.755 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccc(F)cc2C[C@H]1C 587469565 APZABBNRMKERPA-XUSGNXJCSA-N 340.394 4.537 0 1 EJAF C[C@]1(c2cc3c(s2)CCC3)CC(=O)c2ccc3c(c2O1)CCCC3 587535957 QEZRDXARKTXCKZ-OAQYLSRUSA-N 338.472 4.996 0 1 EJAF Cc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587603716 RBMPJXYQYANQSI-UGKGYDQZSA-N 346.382 4.712 0 1 EJAF COc1ccc2c(c1)[C@](C)(c1sccc1Cl)N(C(C)C)CC2 962092859 QZIAJSTYALFMQE-GOSISDBHSA-N 335.900 4.940 0 1 EJAF CCOc1cccc2[nH]cc([C@@H]3N[C@@H]4CC[C@H]4c4ccc(OC)cc43)c12 962997109 QNLCOQXGEKTTPB-QXATTWAWSA-N 348.446 4.514 0 1 EJAF Cc1noc(C)c1-c1ccc2c(c1)[C@H](c1ccccc1)N1CCCO[C@@H]21 1772651175 WGJUGSPSRXWJKZ-VXKWHMMOSA-N 346.430 4.782 0 1 EJAF CC(C)c1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 1857596654 QLLWZOXRRZUFGH-UHFFFAOYSA-N 344.263 4.918 0 1 EJAF CC=Cc1cc(OC)c2c(c1)[C@H](C)[C@H](Oc1ccccc1OC)O2 2356453875 PEGLZRLHZCPVDH-RNODOKPDSA-N 326.392 4.638 0 1 EJAF COc1ccc(Oc2ccc3c(-c4ccccc4)noc3n2)c(F)c1 205223549 OLHZYTFCVNNTJA-UHFFFAOYSA-N 336.322 4.830 0 3 EJAF CSCCCn1cnc(-c2ccc(F)cc2)c1-c1ccncc1 3815740 PLUFSXPPGWXWEZ-UHFFFAOYSA-N 327.428 4.504 0 1 EJAF CC(C)(C)c1cc(C(=O)CSCC2CC2)cc2c1OCC2(C)C 13779211 ROVIGEJGXWWFCU-UHFFFAOYSA-N 332.509 4.980 0 1 EJAF CC(C)c1c(O)c2c(c3c1OCO3)[C@]1(C)CCCC(C)(C)[C@H]1[C@@H]2C=O 14719581 WZYATGGRHPWBCT-RHZWSATBSA-N 344.451 4.624 0 1 EJAF biogenic Fc1ccc(Oc2ccc(OCCO[C@H]3CCCCO3)cc2)cc1 28824647 JFASKZWZJGDOCG-IBGZPJMESA-N 332.371 4.540 0 1 EJAF COc1ccccc1[C@@H]1CNc2cc(C(F)(F)F)ccc2S1 40425074 HXHXUZKALDMLGO-HNNXBMFYSA-N 325.355 4.973 0 1 EJAF CC(C)c1nnc2cc(Cl)c(Sc3ccc(F)cc3F)cn12 45348254 XDRMSWQNHWHORV-UHFFFAOYSA-N 339.798 4.936 0 1 EJAF CN1[C@@H]2CCC[C@@H]1[C@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 101024434 JBONEHVIUFEJGP-VAMGGRTRSA-N 343.417 4.696 0 1 EJAF CCN(CC)CC[C@@H](c1ccc(Cl)c(Cl)c1)N1CCCC1 148960824 NYBUFVNFJIAWTL-KRWDZBQOSA-N 329.315 4.862 0 1 EJAF CN1[C@H]2CC[C@H]1[C@H](CCC(=O)c1ccccc1)[C@H](c1ccccc1)C2 253680233 BOTUPWAYGYHQRQ-LRSLUSHPSA-N 333.475 4.916 0 1 EJAF CC(=O)c1ccc2nc(-c3cccc(Nc4ccc(O)cc4)c3)[nH]c2c1 587242078 GSKWYUAJXHNHOX-UHFFFAOYSA-N 343.386 4.882 0 1 EJAF Cc1cccc2[nH]c(-c3ccc(C(=O)Nc4ccccc4)cc3)nc12 587244573 PSNSDLGHGKUBKZ-UHFFFAOYSA-N 327.387 4.791 0 1 EJAF CCCC[C@H]1Cc2ccccc2[C@]12CC(=O)c1cc(C)cc(N)c1O2 587407546 KFEHYBPCTWZZPS-AOMKIAJQSA-N 335.447 4.800 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1c[nH]c4cc(C(C)C)ccc14)[C@@H](C2)C3=O 587438005 KLGDNYYIVUTBMH-KSFYIVLOSA-N 347.414 4.789 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(Cl)c(F)c1)CC2=O 587465132 BCPTWJNTJBSRPP-QGZVFWFLSA-N 334.774 4.844 0 1 EJAF C[C@@H]1CC(C)(C)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587604718 VMUNEFILSHXKIF-PJUBBZNESA-N 338.403 4.549 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C2CCCCC2)N1 587819462 IDEZONUTPDSJBQ-QLJPJBMISA-N 326.253 4.744 0 1 EJAF C[C@H](Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2N)cc1 1857607935 FKFBPBIKLNMVHO-HNNXBMFYSA-N 331.419 4.694 0 1 EJAF Oc1ccc(-c2cncc(OCc3ccc(Cl)cc3Cl)c2)cn1 1857766330 ABUVOBBFTLPZDU-UHFFFAOYSA-N 347.201 4.735 0 1 EJAF COc1cc(Nc2ccnc3cc(Cl)ccc23)cc(OC)c1OC 15205592 QEQBCGJHTNUEME-UHFFFAOYSA-N 344.798 4.658 0 1 EJAF CC[C@H]1CCC[C@]23CCN(CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@@H]13 26668885 QWQKLVIKUXAYET-VAFVZNMKSA-N 339.523 4.800 0 1 EJAF CCOC(=S)SCCOc1ccc(Oc2ccccc2)cc1 29328062 CWSLXXSEIYTBGR-UHFFFAOYSA-N 334.462 4.912 0 1 EJAF C[C@H]1CN2C[C@@H](c3ccccc3)CC[C@@H]2C[C@@]1(C)c1cccc(O)c1 35075159 RGXBTFPNFYCKOY-VARILPKDSA-N 335.491 4.938 0 1 EJAF O=C(Nc1ccccc1Cl)c1cccc2c1C(=O)c1ccccc1-2 40877050 SCHHIGZXLQLIIK-UHFFFAOYSA-N 333.774 4.804 0 1 EJAF CCSc1nnc(-c2ccccc2COc2cccc(C)c2)o1 64454439 WMFLKOYRZKDOPM-UHFFFAOYSA-N 326.421 4.736 0 1 EJAF COc1c(CC=C(C)C)c(O)c2c(=O)cc(C)oc2c1CC=C(C)C 238733987 MZGWHHBEVPQPCB-UHFFFAOYSA-N 342.435 4.833 0 1 EJAF C[C@H]([C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)N(C)C 255271543 UJGXCOFZMJCRLN-BFPPCFBLSA-N 345.571 4.876 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)[C@H](O)[C@@H]21 473135015 KQQMZTULVOWZJR-ZTNFWEORSA-N 330.468 4.707 0 1 EJAF Cc1nc(-c2ccccc2)sc1Cc1nc2ccnc(Cl)c2[nH]1 587011148 HNDVLYYGJIQCRW-UHFFFAOYSA-N 340.839 4.634 0 1 EJAF Cc1nn(-c2cccc(-c3nc4cccc(F)c4[nH]3)c2)c(C)c1Cl 587065211 MDGILANGRFMZQC-UHFFFAOYSA-N 340.789 4.825 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)c(Cl)c1)CC2=O 587463104 UCNLROSQHANXMX-SFHVURJKSA-N 346.810 4.713 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)c(C)c1C)CC2=O 587480103 NEOYPCACWGUIEZ-HXUWFJFHSA-N 340.419 4.677 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc3ccccc3[nH]1)CC2=O 587480645 FLQBOAVGNPRDQM-NRFANRHFSA-N 335.403 4.707 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCCc3oc(C)c(C)c31)CC2=O 587480668 KKOZOEKCSHYKSI-OAQYLSRUSA-N 340.419 4.752 0 1 EJAF O=C1C[C@@H](c2ccc(F)c3cccnc23)Oc2c1ccc1c2CCCC1 587502076 BMVCTCRMYRLBLD-FQEVSTJZSA-N 347.389 4.959 0 1 EJAF CC[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813958 RHIHEZNLGWLALR-KPZWWZAWSA-N 348.259 4.776 0 1 EJAF CC/C(=C/c1nc2ccc(C(=O)N(C)C)cc2[nH]1)c1ccc(C)cc1 587968905 WFGDYJXKWQJMGY-SQFISAMPSA-N 333.435 4.524 0 1 EJAF COc1nn2cc(-c3cc4c(Cl)cc(Cl)cc4o3)nc2s1 653666677 BGRDVGLBVMWZRY-UHFFFAOYSA-N 340.191 4.519 0 1 EJAF COc1ccc2c(c1OC)[C@H]([C@@H]1CCC(C)=C(C)C1)N(C)[C@H](C)C2 962641497 SJMMZHXPFJBSOR-MDYRTPRTSA-N 329.484 4.758 0 1 EJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@]21CCC[C@H](c2cccnc2)C1 963112602 PZYMHPQWGCDAAC-XUEUYAKLSA-N 336.454 4.794 0 1 EJAF CC[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2c3cc4c(cc3CCN21)OCO4 1772579905 UVNQEDWYOAVTJM-RTBURBONSA-N 346.430 4.503 0 1 EJAF Cc1ccc2nc(Cc3ccccc3)c(NCc3ccccc3)n2c1 319809 AQYZIQSZSRXBTB-UHFFFAOYSA-N 327.431 4.846 0 1 EJAF Cc1cccc(C2(c3cccc(C)c3)C[C@H]2C(=O)Nc2ccncc2)c1 5337744 MJLKHAZEWYICMC-NRFANRHFSA-N 342.442 4.643 0 1 EJAF COc1ccc(C[C@H]2OC3(CCCCC3)C[C@H]3CCCCN32)cc1 5766067 FWJSXPCRIJBROV-UYAOXDASSA-N 329.484 4.542 0 1 EJAF COc1ccc2c(c1)c1c(n2Cc2ccccc2)CCC[C@@H]1CN(C)C 26671372 RLXHAWJOGOMQQU-GOSISDBHSA-N 348.490 4.680 0 1 EJAF CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)[C@H]3CC[C@@H]2C3)cc1 28005582 LGVZBTDYYYXPGR-JKSUJKDBSA-N 342.435 4.570 0 1 EJAF CSc1sc(C(=N)N)cc1-c1nc(-c2ccc(C)cc2)cs1 28770262 VLUCTQXBQVXUNP-UHFFFAOYSA-N 345.518 4.853 0 1 EJAF CC(C)[C@H](C(=O)Nc1ncc(Cl)s1)c1ccc(Cl)cc1 45393866 CPDXIHHGJDEMTJ-LBPRGKRZSA-N 329.252 4.828 0 1 EJAF CC(C)c1cccc(-c2cccc(C(F)(F)P(=O)(O)O)c2)c1 96285017 HYYLWNGBWQPCTK-UHFFFAOYSA-N 326.279 4.704 0 1 EJAF Clc1ccc([C@@]2(OCc3ccccc3)C[C@@H]3CC[C@H](C2)N3)cc1 101300608 AOYZUVNFURCEGH-PMOLBWCYSA-N 327.855 4.667 0 1 EJAF CC[C@]1(C(=O)N[C@@H](C)c2cc(Cl)cs2)[C@@H](C)C1(Cl)Cl 103295284 IGNIAVOVZBPQHM-JOAULVNJSA-N 340.703 4.799 0 1 EJAF COc1ccc([C@@H]2C(=O)c3ccc(OC)cc3[C@H]2c2ccccc2)cc1 165908411 RFAZNDRBXSBRNO-YADHBBJMSA-N 344.410 4.816 0 1 EJAF CCc1cc(OCc2nc3cc(F)c(F)c(F)c3[nH]2)ccc1Cl 587052455 ATIDAKDWCLLGGK-UHFFFAOYSA-N 340.732 4.775 0 1 EJAF CC[C@H](C)n1cc(Cl)c(-c2nc3c(F)cc(Cl)cc3[nH]2)n1 587078713 AESFWDBSIQIPFZ-ZETCQYMHSA-N 327.190 4.843 0 1 EJAF Cc1ccc(Cc2nc3c(Cl)ccnc3[nH]2)cc1C(F)(F)F 587095414 XZRFPWYVUCEZGY-UHFFFAOYSA-N 325.721 4.529 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(C)o1)(C1CCC1)CC2=O 587479894 JYYGCLJOMSMKAJ-OAQYLSRUSA-N 340.419 4.907 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)nc3ccccc13)CC2=O 587489710 NIKOCZZNQVUDFV-OAQYLSRUSA-N 347.414 4.908 0 1 EJAF Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(Cl)n1 587502087 STJCBLBQGXBZBR-KRWDZBQOSA-N 327.811 4.629 0 1 EJAF O=C1C[C@H](c2ccc(O)cc2Cl)Oc2c1ccc1c2CCCC1 587504891 ISLSWGOSEDTILJ-GOSISDBHSA-N 328.795 4.631 0 1 EJAF Nc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cl 587505026 KTOPKZBPNHOMHS-GOSISDBHSA-N 327.811 4.508 0 1 EJAF COc1c(F)cccc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587510283 ZVOPRHYFEIGEMD-OAQYLSRUSA-N 340.394 4.594 0 1 EJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H]1C[C@@H]1C 587858908 PEGPSOQAGPROEU-GXSJLCMTSA-N 339.222 4.552 0 1 EJAF CC[C@H](C)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587954966 DFUXHLKMNYXWCJ-LURJTMIESA-N 337.139 4.738 0 1 EJAF O=C(Nc1cccc([C@@H](O)c2ccccc2)c1)c1cc2ccccc2[nH]1 653850188 RVYZYLPGEYDXNK-NRFANRHFSA-N 342.398 4.502 0 1 EJAF COc1ccc2c(c1)[C@@H]([C@H]1CCc3ccccc3C1)N(C(C)C)CC2 962090533 LOYIEBDPWMUCMJ-NZQKXSOJSA-N 335.491 4.808 0 1 EJAF C[C@@]1(c2cc(C=O)cs2)NCCc2cccc(-c3ccccc3)c21 962673396 YLFLOXATGSMBRE-NRFANRHFSA-N 333.456 4.637 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1ccncc1Br 963226953 IWRFUIBLXUGCSK-FZKQIMNGSA-N 345.284 4.590 0 1 EJAF N=C(N)c1ccc(-c2ccc(-c3cncc4ccccc34)s2)s1 1857617474 KISLJRQENADLHQ-UHFFFAOYSA-N 335.457 4.976 0 1 EJAF C[C@@H]1C(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@](O)(CCc2ccoc2)[C@@H]1C 2356426962 LREPCASRVXGPSK-ZDYKVFOHSA-N 332.484 4.631 0 1 EJAF CO[C@@]1(C)C=C[C@@H](C(C)C)CCC2=C[C@@H](CC(C)=CCC1)OC2=O 2356570914 ZRACFAVCRYEYFL-FBBABVLZSA-N 332.484 4.982 0 1 EJAF CO[C@@H]1CC(=O)O[C@@H](CCC=CC=C[C@H](C)C=CC(C)=CCl)C1 2356578886 KFNVLQJKDKXBGS-SZMVWBNQSA-N 338.875 4.935 0 1 EJAF CC1=C[C@H](CNC(C)C)[C@@H](C(C)C)C[C@H]1Cc1nnc(C(C)(C)C)o1 2356735269 LJVMZBOENLTWPZ-RCCFBDPRSA-N 347.547 4.762 0 1 EJAF Cc1c(O)c2c(c3c1OC(C)(C)C=C3)O[C@@H](c1ccccc1)CC2=O 13462638 RCEBEXFQGQFZFV-MRXNPFEDSA-N 336.387 4.591 0 1 EJAF biogenic Clc1ccc2oc(SC[C@@H]3OCCc4ccccc43)nc2c1 25976060 WIJYKDFEKJVKDS-INIZCTEOSA-N 331.824 4.887 0 1 EJAF O=C(O)[C@H]1CC[C@@H](c2ccc(OCc3ccc4ccccc4n3)cc2)C1 26720884 JECCWCPVHJLUBI-MSOLQXFVSA-N 347.414 4.782 0 1 EJAF Cc1cc(Br)c2ncc(CSCc3ccccc3)n2c1 27560465 IYOYIEHQHZZOBV-UHFFFAOYSA-N 347.281 4.839 0 1 EJAF Cc1ccc2[nH]c(-c3cc(Cc4ccccc4)ccc3O)cc(=O)c2c1 40833887 ZTLOBJCILUZKRV-UHFFFAOYSA-N 341.410 4.800 0 1 EJAF CN(C)c1ccnc(Nc2ccc(-c3nc4ccccc4s3)cc2)n1 40866559 UTQLMOIUFSXMLI-UHFFFAOYSA-N 347.447 4.563 0 1 EJAF O=C(C[C@@H](c1ccccc1)[C@H]1C(=O)Nc2ccccc21)c1ccccc1 103235992 NKVNREUDWGFVRH-UGKGYDQZSA-N 341.410 4.779 0 1 EJAF CCCCOc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)cc1 103279395 XWBAIEJNFKLPBH-KRWDZBQOSA-N 331.362 4.662 0 1 EJAF Cc1cc(O)c(C[C@@H]2[C@@](C)(O)CC[C@@H]3C(C)(C)CCC[C@@]23C)c(O)c1 147839604 APLGGFLATUGFCO-KIZRIRGWSA-N 346.511 4.942 0 1 EJAF COc1cc2nc3occc3c(OC)c2c(CC=C(C)C)c1OC 238770472 QWSGROAOSIYDOC-UHFFFAOYSA-N 327.380 4.516 0 1 EJAF O=C1CCC(c2ccccc2)(c2nc3ccc4c(c3[nH]2)CCCC4)CC1 586877782 PEPUXGIVRKPYMV-UHFFFAOYSA-N 344.458 4.871 0 1 EJAF Nc1ccc(-c2nc3cc4ccccc4cc3[nH]2)c(C(F)(F)F)c1 587095919 ZGARPUITTLDCGX-UHFFFAOYSA-N 327.309 4.984 0 1 EJAF CCOC1=C(C)c2nc3cccc4c3c(c2C1)-c1ccccc1C4=O 587105637 CBTFWMZAURVHEL-UHFFFAOYSA-N 327.383 4.770 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1ccc(O)cc1CC3 587205627 AIDIOBMXMLHLHQ-UHFFFAOYSA-N 349.389 4.917 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CC(C(C)(C)C)C2)N1 587823866 RYBGAGHZFFJEBH-MMODKWEGSA-N 340.280 4.774 0 1 EJAF COc1c(C(C)C)cc2c(c1OC)[C@]1(CO)CCCC(C)(C)[C@H]1CC2 2356389608 AMUGBOYFFMANGK-VGSWGCGISA-N 346.511 4.830 0 1 EJAF CC(C)CN1C(=O)CS[C@H]1c1cnccc1-c1ccc(Cl)cc1 28819569 QHQBPPMOVXSVKZ-SFHVURJKSA-N 346.883 4.632 0 1 EJAF CCO[C@@H](c1ccc(Cl)cc1)[C@@H](SC(C)(C)C)n1cnnc1 45364825 BNTABTHNDACXMC-LSDHHAIUSA-N 339.892 4.740 0 1 EJAF C[C@@H](O)CCCC12CCC(c3nnc4n3CCCCCC4)(CC1)CC2 71318888 OYOODXKCWJLXMH-MDMXATFFSA-N 345.531 4.538 0 1 EJAF CCN(CC)CCC[C@H](C)NCc1coc(-c2ccccc2Cl)n1 72182420 GSQDIRQBCZBTNB-HNNXBMFYSA-N 349.906 4.595 0 1 EJAF COc1ccc(/C=C/C(=O)Nc2ccnc3cc(Cl)ccc23)cc1 84710774 KEISDVFEDDSUFN-RUDMXATFSA-N 338.794 4.549 0 1 EJAF FC(F)(F)c1cncc(-c2nc3cccc(C(F)(F)F)c3[nH]2)c1 587115647 UGOMVWQPBGHNEX-UHFFFAOYSA-N 331.219 4.663 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1cc(O)ccc1CC3 587207638 UIQBKOGWOGOYBL-UHFFFAOYSA-N 349.389 4.917 0 1 EJAF Fc1cc(Br)cc(-c2cc3c4c(cccc4n2)CC3)c1 587213973 UMPICHAQGYYWFP-UHFFFAOYSA-N 328.184 4.902 0 1 EJAF CC[C@@]1(c2c(F)cccc2Cl)CC(=O)c2cc(C)cc(N)c2O1 587381291 GLMHBZGJEOQYDB-SFHVURJKSA-N 333.790 4.640 0 1 EJAF COc1cc2c3c(c1)O[C@H]([C@H](CC(C)C)c1ccccc1)[C@@H](C2)C3=O 587443809 BVTIGJCMDMFNEM-KGVIQGDOSA-N 336.431 4.641 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(c1cccc4ccccc14)[C@@H](C2)C3=O 587445865 PFWHGLYFWSBNHS-AVRDEDQJSA-N 330.383 4.511 0 1 EJAF CCCCCC1CCC2(CC1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587446709 DMHVUIIIAWULPU-CXJKMVGQSA-N 328.452 4.952 0 1 EJAF CC(C)(C)[C@@H]1CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587601640 FBKWBSXKSCVSJE-FIKGOQFSSA-N 338.403 4.549 0 1 EJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(C)nc1 587859647 GLAOHURNBJMKCU-UHFFFAOYSA-N 348.233 4.948 0 1 EJAF CN(Cc1ccc(Cl)cc1)Cc1ccc([C@@H]2CCCN(C)C2)cc1 653799302 FALRJKCCKLBHAX-HXUWFJFHSA-N 342.914 4.781 0 1 EJAF CC(=O)OC[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@H]1[C@@H](C)C(=CCO)CC[C@H]12 2356329818 MIJJEVRMCXNMCQ-MAOKWARJSA-N 348.527 4.737 0 1 EJAF Fc1cccc(Cl)c1CSc1nnc(CNc2ccccc2)o1 412462 GCVFONIUWOYUQU-UHFFFAOYSA-N 349.818 4.767 0 3 EJAF CC(=O)N[C@](C)(c1ccccc1)c1nc(/C=C/c2ccccc2)cs1 61929920 FIDOYLNWALLSKG-QZMUEMGWSA-N 348.471 4.713 0 3 EJAF c1ccc(-c2cc3c(Nc4ccc5c(c4)OCO5)nccc3[nH]2)cc1 74386916 CQKIHONUBMDZJD-UHFFFAOYSA-N 329.359 4.702 0 3 EJAF CC(=O)N1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)CC2 3956322 CKYQXKPGIVYDMV-UHFFFAOYSA-N 348.490 4.583 0 1 EJAF C[C@@H]1CC[C@@]2(C)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CC(=O)c1ccoc1 5839697 VXVZOLCENMIHPM-IKTSWFPUSA-N 330.424 4.716 0 1 EJAF Cc1ccc(Nc2nc(-c3cc(-c4ccccc4)no3)cs2)nc1 13141330 NEAMMYXVQHLVHS-UHFFFAOYSA-N 334.404 4.912 0 1 EJAF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]3CC[C@H](C(C)C)C=C3[C@H](O)C[C@H]21 13303134 QLJVRLWHBDADIE-KYFWMESESA-N 348.527 4.735 0 1 EJAF biogenic O=c1[nH]c2ccccc2c2c(-c3ccccc3)nn(-c3ccccc3)c12 29463455 LGDYBMROOBFHFS-UHFFFAOYSA-N 337.382 4.534 0 1 EJAF O[C@H](CSc1ccc2ccccc2c1)Cn1ccc2ccccc21 84703714 GLDXOCWHGGKCRK-IBGZPJMESA-N 333.456 4.948 0 1 EJAF Oc1c2c(nn1-c1ccc(C(F)(F)F)cc1)-c1ccccc1SC2 100989738 RBGCYBAYEZXGMK-UHFFFAOYSA-N 348.349 4.869 0 1 EJAF CS[C@H]1CCCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586994219 QJWCYABPUFDTRB-INIZCTEOSA-N 347.439 4.892 0 1 EJAF Cc1c(F)ccc2nc(-c3cc(Br)c(F)cc3F)[nH]c12 587137963 UVJVREMBRQVXKC-UHFFFAOYSA-N 341.130 4.718 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@@H](C(F)(F)F)C1)CC2=O 587464556 SOQZRUOFUNSZDQ-DIFFPNOSSA-N 342.357 4.801 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cccc3ccc(O)cc13)CC2=O 587481082 MHZANMVUAQZWEF-NRFANRHFSA-N 348.398 4.910 0 1 EJAF Clc1ncc(Cl)c2[nH]c(-c3ccc(OC4CCC4)cc3)nc12 587951997 VWDKZWDJZCNJBT-UHFFFAOYSA-N 334.206 4.863 0 1 EJAF CCC[C@H](c1nc2ccc(I)cc2[nH]1)C(C)C 587955566 QCZKNKULWMKRAJ-NSHDSACASA-N 342.224 4.707 0 1 EJAF Oc1c([C@@H](c2cccs2)C2CCOCC2)ccc2cccnc12 653869271 UDORMJKYUUEZNZ-KRWDZBQOSA-N 325.433 4.560 0 1 EJAF COC(C)(C)C1=CC2=CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1 2356613472 MZMJUKPZHIBDHW-IDPBPBMLSA-N 332.484 4.975 0 1 EJAF COc1c(C)c(OCC=C(C)CCC=C(C)C)cc2c1COC2=O 2356720664 GATINKBJRDIBBW-UHFFFAOYSA-N 330.424 4.746 0 1 EJAF CCCCNC(=O)[C@]1(C)CCCCN1Cc1ccc2ccccc2c1 61905738 PBDRBSMYTRYZFI-QFIPXVFZSA-N 338.495 4.501 0 3 EJAF C=CSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1 28218712 PMJUABCOKIWARS-UHFFFAOYSA-N 338.432 4.997 0 1 EJAF CC/C=C\[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 28568844 XWXPYFOXMZUJSC-IKNYHURESA-N 330.512 4.617 0 1 EJAF CCOC(=O)c1cc(-c2cccc([C@H](C)Oc3ccccc3)c2)on1 45290638 MWEFZWAQASBHLG-AWEZNQCLSA-N 337.375 4.658 0 1 EJAF Oc1ccc([C@H]2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1F 45337208 XZBDMMYLOSUXDO-LJQANCHMSA-N 331.350 4.590 0 1 EJAF CCC[C@H](O)CCCCC[C@H](CCCCCCC(=O)O)C(C)=O 59903554 OKWKBXPSRUGIIH-ROUUACIJSA-N 328.493 4.728 0 1 EJAF Cc1cccc2c1NC(=O)[C@]2(c1ccc(O)cc1)C1CCCCCC1 64539478 BTMAESIXOSICHD-QFIPXVFZSA-N 335.447 4.909 0 1 EJAF Cc1cc(Cl)cc2c(CN3C4CCC3CC4)c3c(C)n[nH]c3nc12 73195809 GLKJLVMHRKXJOL-UHFFFAOYSA-N 340.858 4.508 0 1 EJAF O=C(NCC1CCCCC1)c1coc(-c2ccc3ccccc3c2)n1 82086286 TWWNTYGRJSDETP-UHFFFAOYSA-N 334.419 4.805 0 1 EJAF CCN(C)c1ncc(-c2nc3ccccc3s2)c(-c2ccccc2)n1 82163392 GKIQXKPZBRIXEV-UHFFFAOYSA-N 346.459 4.876 0 1 EJAF Cc1ccc(NCn2nc(-c3ccc4ccccc4n3)oc2=S)cc1 95593753 INUIGSVETNXOGI-UHFFFAOYSA-N 348.431 4.799 0 1 EJAF OC1=C2C(=Nc3nc(-c4ccccc4)nn3[C@H]2c2ccccc2)CCC1 104703389 IPKCGIUQUHARNJ-IBGZPJMESA-N 342.402 4.617 0 1 EJAF C[C@@H]1CCc2sc(-c3nc4c(Br)cncc4[nH]3)cc2C1 587034291 RUBUJYIVGWZXPI-MRVPVSSYSA-N 348.269 4.574 0 1 EJAF CNc1cccc(-c2cccc(-c3nc4ccc(OC)cc4[nH]3)c2)c1 587233061 IKEKZVIBJNSVGH-UHFFFAOYSA-N 329.403 4.947 0 1 EJAF CCCC[C@@H]1Cc2ccccc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587407554 KFEHYBPCTWZZPS-OPAMFIHVSA-N 335.447 4.800 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1sc(C(C)(C)C)nc1C)O2 587415247 YVPAMJBTJZMBQW-IBGZPJMESA-N 344.480 4.520 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cccc(Cl)c1OC)CC2=O 587462483 ZTFMBNICYFBDMV-KRWDZBQOSA-N 346.810 4.713 0 1 EJAF Oc1ccc(OCc2ccccc2)cc1-c1nc2cccc(F)c2[nH]1 587783072 VRYOYYMIBRWTJO-UHFFFAOYSA-N 334.350 4.654 0 1 EJAF Cc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587815762 PUZLDIKVEZPFSF-XIKOKIGWSA-N 348.259 4.694 0 1 EJAF O=C(Nc1cccc(Cl)c1)n1nc2cc1Oc1ccc(F)cc1-2 587873974 NPXBIQVMYXCLKY-UHFFFAOYSA-N 329.718 4.529 0 1 EJAF COc1ccc([C@H](c2ccccc2)c2nc3cncc(Cl)c3[nH]2)cc1 587932612 HPVDOFMRWSMWKO-SFHVURJKSA-N 349.821 4.800 0 1 EJAF C/C=C1/[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C 1772630211 FQCKXLCEUKCIDA-XICMIHMYSA-N 345.571 4.876 0 1 EJAF COc1c(C(C)C)cc2c3c1OC(=O)[C@@H]1CCC(C)(C)[C@H](CC2)[C@@H]31 13302796 NRKDGGOZWKDHMW-UNEWFSDZSA-N 328.452 4.820 0 1 EJAF endogenous,in-man Cc1ccc(C(=O)[C@H]2[C@@H](c3ccc(C)cc3)C[C@@H]3CC[C@H]2N3C)cc1 13472706 BFSSCUMAEUQXSV-CBPXPLCBSA-N 333.475 4.753 0 1 EJAF CSc1ccc([C@@H](O)CC2CCN(Cc3ccccc3)CC2)cc1 13729960 KTYAFUISADDFOQ-NRFANRHFSA-N 341.520 4.744 0 1 EJAF Clc1ccc(Sc2ccccc2)c(NCCN2CCCC2)c1 13763937 CJDFKGSZXLSSPD-UHFFFAOYSA-N 332.900 4.999 0 1 EJAF Cc1c(Cc2c(F)cccc2Cl)c(=O)ccn1Cc1ccccc1 28641386 RUEASRQYAUVUPA-UHFFFAOYSA-N 341.813 4.588 0 1 EJAF CN(C)Cc1ccc2c(c1)CN(C)C[C@H]2c1ccc2sccc2c1 43104641 BDLAKWIEWPJWSY-FQEVSTJZSA-N 336.504 4.540 0 1 EJAF Cc1cc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)ncn1 66075496 UVYILPAEBXSCTR-UHFFFAOYSA-N 343.789 4.900 0 1 EJAF O=C1NC[C@H](c2ccc(Cl)c(Cl)c2)[C@H]1c1ccc(Cl)cc1 96929840 IJNVPBUKXATNNR-IUODEOHRSA-N 340.637 4.644 0 1 EJAF Cc1ccc(C(=O)n2cc(C)n(-c3ccccc3Cl)c2=S)cc1 98084027 KPTMOFMGMSUTRK-UHFFFAOYSA-N 342.851 4.967 0 1 EJAF CCCSc1nc2c3ccccc3nc-2c(O)n1-c1ccccc1 100705773 YTCSWQOHTHFWBZ-UHFFFAOYSA-N 335.432 4.733 0 1 EJAF Fc1cc2[nH]c(-c3ccc(-c4nccs4)cc3)nc2c(F)c1F 587024137 WLCWIMSCFIEQDJ-UHFFFAOYSA-N 331.322 4.771 0 1 EJAF Clc1ccc2c(c1)C[C@@H](c1nc3c(Cl)c(Cl)cnc3[nH]1)O2 587080803 PVDYKVFMFHLOSE-JTQLQIEISA-N 340.597 4.594 0 1 EJAF Fc1cccc([C@H]2C[C@H]2c2nc3cc(F)cc(Br)c3[nH]2)c1 587161398 NHPOGSILJPQADR-VXGBXAGGSA-N 349.178 4.875 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](CCc1cccc(C(F)(F)F)c1)O2 587382824 STYQWTPZJVAAKS-AWEZNQCLSA-N 349.352 4.563 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc3cc(C)c(C)cc3o1)O2 587413208 RBAFYRLHTWGYAD-NRFANRHFSA-N 335.403 4.821 0 1 EJAF CCCC[C@@H]1Cc2ccccc2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587446944 ITWAMZBYIAXPTN-ZDWFVDTJSA-N 348.442 4.701 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(CCCC[C@H]1C1=CCCCC1)[C@@H](C2)C3=O 587446998 JQXUCAWRAFKPAI-NPPFBWRTSA-N 338.447 4.872 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](CC[C@H]1C[C@H]3CC[C@H]1C3)CC2=O 587484593 SWMBYRUXXZFORW-VGWMRTNUSA-N 328.452 4.895 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(C)=COc2ccccc21 587488371 QJWPKXUXEBHGPG-OAQYLSRUSA-N 336.387 4.502 0 1 EJAF O=C1C[C@H](c2ccccc2OC(F)F)Oc2c1ccc1c2CCCC1 587504530 JIRVBPYMMQMVSP-GOSISDBHSA-N 344.357 4.873 0 1 EJAF CN(C)c1ccccc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587513200 QPJQVIFUHQULPZ-JOCHJYFZSA-N 335.447 4.512 0 1 EJAF O=C1C[C@]2(CCC[C@H]2c2ccccn2)Oc2c1ccc1c2CCCC1 587516777 ZPCRWKPADHURCM-AVRDEDQJSA-N 333.431 4.632 0 1 EJAF CCC[C@@]1(c2ncccc2C)CC(=O)c2ccc3c(c2O1)CCCC3 587518283 DXEWDYNWQKRXBA-QFIPXVFZSA-N 335.447 4.930 0 1 EJAF O=C1C[C@@H](c2cnc(-c3ccccc3)[nH]2)Oc2c1ccc1c2CCCC1 587524042 IWQVVIUYIRUOCI-FQEVSTJZSA-N 344.414 4.662 0 1 EJAF Oc1cccc(-c2cnc3cnc(-c4cc5ccccc5s4)cn23)c1 653686922 MRVXGAUIEDXSTB-UHFFFAOYSA-N 343.411 4.984 0 1 EJAF Fc1ccc2c(c1)C[C@H]1CCCN1[C@@]2(Cc1ccccc1F)C1CC1 963106705 KEYUQOGBRQBBLW-KNQAVFIVSA-N 339.429 4.833 0 1 EJAF Cc1cc(Oc2nccc3occc23)ccc1-c1cc(N)cnc1C 1857619211 RHNPIWMTIYZPPZ-UHFFFAOYSA-N 331.375 4.881 0 1 EJAF COc1c(O)c2c(c(O)c1C(C)C)C(=O)C[C@@H]1C(C)=C(C)CC[C@]21C 13301413 JPVCEEWFTCMPRO-ASSNKEHSSA-N 344.451 4.820 0 1 EJAF biogenic COc1cc(Nc2ncc(-c3ccccc3)o2)ccc1-c1ncco1 13490421 QEYCGMAGWRWTJZ-UHFFFAOYSA-N 333.347 4.749 0 1 EJAF CC(=O)CCCCCCCCCCCC[C@H]1CC[C@@H](O)[C@@H](C)N1 28973415 SMOKZFNZPZHGMX-HSALFYBXSA-N 325.537 4.758 0 1 EJAF biogenic,in-vitro COc1c(C)cnc(CC[C@@]2(C)Nc3cc(C)ccc3S2)c1C 29556550 NTWDJLUAGVFGMF-IBGZPJMESA-N 328.481 4.882 0 1 EJAF Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(Cl)cc3)n2)c1 64436361 QFMYRESYPSSSRX-UHFFFAOYSA-N 337.810 4.666 0 1 EJAF CC(C)CNC(=O)/C=C/C1=C(Cc2ccccc2)c2ccccc2CC1 64475066 NANKCXVPEXWVLB-CCEZHUSRSA-N 345.486 4.958 0 1 EJAF CC1(C)COc2c(-c3nc4ccc(OC(F)(F)F)cc4[nH]3)cccc21 586911733 MBFYBWHKODKNIV-UHFFFAOYSA-N 348.324 4.799 0 1 EJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3cc(Cl)c(Cl)nc3[nH]2)c1F 587152490 OLDMODNMPODISB-YUMQZZPRSA-N 340.160 4.814 0 1 EJAF Cc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587603139 MVMINASVYDBWHJ-DENIHFKCSA-N 346.382 4.578 0 1 EJAF Cc1cccc(-c2[nH]c3c(C(=O)O)cccc3c2C(=O)C(F)(F)F)c1 587638031 IICKCMDVEXIBJE-UHFFFAOYSA-N 347.292 4.587 0 1 EJAF CCc1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587820463 PMWVDCKUSRCDHA-BBATYDOGSA-N 348.259 4.774 0 1 EJAF C[C@H]1CCCC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587822390 KEMMMKZFEKUTIF-USBNGQNGSA-N 326.253 4.528 0 1 EJAF CN(C)c1ccc(-c2cnc3cnc(-c4ccccc4Cl)cn23)cc1 653664718 PTIRNFVYABFMCV-UHFFFAOYSA-N 348.837 4.783 0 1 EJAF COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@H]1[C@@H](C)c3ccoc3C[C@H]12 685935705 CKWZZMAZBSXPHZ-KEGKJOPBSA-N 330.468 4.951 0 1 EJAF biogenic,in-vitro O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1ccc2occc2c1 1857757820 CBISPSYJNZYOAI-UHFFFAOYSA-N 349.415 4.554 0 1 EJAF FC(F)(F)c1ccc(O[C@@H](c2ccccc2)C2CCNCC2)cc1 13530890 GWXNFOIUHHZIIQ-SFHVURJKSA-N 335.369 4.825 0 1 EJAF CCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1 27714839 JTUPANLETPFOAD-UHFFFAOYSA-N 326.390 4.677 0 1 EJAF C[C@@H]1CCCN(CCCOCCOc2ccc(C(C)(C)C)cc2)C1 40916491 DNZUFCFCFMMTOY-GOSISDBHSA-N 333.516 4.502 0 1 EJAF CN(C)C(=S)S[C@H](CC(=O)c1ccccc1)c1ccccc1 84596819 MODGCPVYZTZPAP-QGZVFWFLSA-N 329.490 4.580 0 1 EJAF Cc1cccc(-c2ccc(O[C@H](Cc3ccccc3)C(=O)O)cc2)c1 95596052 HAVTVADZZNLNFN-OAQYLSRUSA-N 332.399 4.737 0 1 EJAF CCc1cc([C@H]2[C@@H](c3ccc(Cl)cc3)C[C@H]3CC[C@H]2N3C)on1 100862612 ZJSJRAMPYCUPKH-MTNOOBJLSA-N 330.859 4.624 0 1 EJAF Fc1c(Cl)cc2nc(-c3cncc(C(F)(F)F)c3)[nH]c2c1F 587115175 GZNYGHDPLZGPHZ-UHFFFAOYSA-N 333.647 4.575 0 1 EJAF FC(F)Oc1ccc(-c2nc3c(Cl)ncc(Cl)c3[nH]2)cc1 587130458 KHNGGDIFYMCALX-UHFFFAOYSA-N 330.121 4.533 0 1 EJAF C[C@@H](Oc1ccc(F)cc1)c1nc2cc(Cl)nc(Cl)c2[nH]1 587168265 DNSIVCMDEUHPRN-SSDOTTSWSA-N 326.158 4.544 0 1 EJAF COc1cccc(Br)c1-c1cc2c3c(cccc3n1)CC2 587208369 RPVIFWHWJYHSIK-UHFFFAOYSA-N 340.220 4.772 0 1 EJAF Nc1ccc(/C=C\c2nc3cc(Br)cc(Cl)c3[nH]2)cc1 587251922 REXXPGSLWRMQHI-UTCJRWHESA-N 348.631 4.731 0 1 EJAF COc1cccc(-c2c(CC[C@@H](C)O)cnc3c2oc2ccccc23)c1 587365016 CEIXJAZPYQNXAH-CQSZACIVSA-N 347.414 4.970 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H]1C[C@H]1c1ccc(Cl)s1)O2 587411694 FTYRABJPXUVIMC-AJLCLMPTSA-N 347.867 4.820 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(c1cccc4ccccc14)[C@@H](C2)C3=O 587445866 PFWHGLYFWSBNHS-PGRDOPGGSA-N 330.383 4.511 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1ccccc1-c1ccc(C)o1)[C@@H](C2)C3=O 587455162 KAWPXUBLHJXQAT-JTSKRJEESA-N 346.382 4.752 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1nccc3ccccc13)CC2=O 587491947 VGULANJMQGUALK-JOCHJYFZSA-N 347.414 4.774 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC[C@@H]2C2CC2)N1 587823076 OBHZPYIUIANWFF-JUKMUDQWSA-N 338.264 4.528 0 1 EJAF FC1(F)Oc2cc3nc(C=C4C5CC6CC(C5)CC4C6)[nH]c3cc2O1 587964922 JNZGLUMPKLNAGP-UHFFFAOYSA-N 344.361 4.724 0 1 EJAF COc1ccc(CC[C@]2(C)c3c(F)cccc3C[C@@H]3CCCN32)cc1 963099443 HGDGGEHAHVPZCH-PGRDOPGGSA-N 339.454 4.703 0 1 EJAF C[C@@](O)(c1cccc(F)c1)c1nc(/C=C/c2ccccc2)cs1 61930835 MWMWVWAYVBIXSC-GNISGLHKSA-N 325.408 4.708 0 3 EJAF CC(C)CNC(=O)c1c(-c2ccccc2F)noc1-c1ccccc1 775392 HGLBUZHIWSCZET-UHFFFAOYSA-N 338.382 4.534 0 1 EJAF Cc1onc(-c2cccc(Cl)c2Cl)c1C(=O)CBr 20286637 JDABWKIPDLMBSA-UHFFFAOYSA-N 349.011 4.534 0 1 EJAF O=C(Nc1nccs1)N(CC1CCCC1)c1ccc(F)c(F)c1 28331093 MJOYPJZNFXHBRR-UHFFFAOYSA-N 337.395 4.650 0 1 EJAF CC(C)OC(=O)[C@H](C)c1ccc2c(c1)SC[C@@H]1CCCC[C@@H]1C2=O 40499129 FNHSFAAMNJNJSV-KBMXLJTQSA-N 346.492 4.837 0 1 EJAF CCN(CC)CCCC[C@@H](C)Nc1cc(OC)cc2c(C)ccnc12 84688631 TZHJISOLDDXYLL-QGZVFWFLSA-N 343.515 4.864 0 1 EJAF CCCC[C@H](COc1ccc(C(=O)OCC)cc1)Oc1ccccc1 90427262 KDKRGYLFCIPHMA-HXUWFJFHSA-N 342.435 4.880 0 1 EJAF CCOC(=O)C1=C(CC)NC(c2ccccc2)=C[C@H]1c1ccccc1 169322815 DSRLLQOHJOEKEZ-SFHVURJKSA-N 333.431 4.642 0 1 EJAF CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C 253749886 HVIVDPYRAVUDEJ-JFZPNUEKSA-N 328.496 4.970 0 1 EJAF CC(=O)c1ccc2nc([C@@H](C)CSc3ccc(F)cc3)[nH]c2c1 587170153 KHZGLOADLDZEDZ-NSHDSACASA-N 328.412 4.800 0 1 EJAF O=C1c2ccccc2-c2c(Cc3ccc(O)cc3)cnc3cccc1c23 587205628 AJGRDGLYEIWERX-UHFFFAOYSA-N 337.378 4.743 0 1 EJAF COc1cccc(-c2cc(C(C)(C)O)nc3c2oc2ccccc23)c1 587365976 LRGWJJSZYDIRGV-UHFFFAOYSA-N 333.387 4.884 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(c1cc(Cl)ccc1Cl)[C@@H](C2)C3=O 587423230 UEXPTZLOHTWYRD-SCLBCKFNSA-N 349.213 4.665 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1ccc(-c4ccsc4)cc1)[C@@H](C2)C3=O 587453600 RLQILHWXCHZBFV-LAUBAEHRSA-N 348.423 4.912 0 1 EJAF C[C@@]1(c2ccc3ccccc3n2)CC(=O)c2ccc3c(c2O1)CCCC3 587526319 PHMCAXUORXNEJP-QHCPKHFHSA-N 343.426 4.994 0 1 EJAF CC1(C)CCC[C@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587600904 BXQTVQUQEBWCTO-DYESRHJHSA-N 338.403 4.693 0 1 EJAF CC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602615 KGTXAIZRPCMHAM-UGKGYDQZSA-N 346.382 4.659 0 1 EJAF COc1ccc(OC)c(-c2nc3ccc(C(C)(C)C)cc3[nH]2)c1OC 587925560 CRTKUGVRVUQFDZ-UHFFFAOYSA-N 340.423 4.553 0 1 EJAF COc1ccccc1C(=O)Nc1ccc(C)c(Oc2ccc(O)cc2)c1 1857631611 HGEJYRCFHFHEES-UHFFFAOYSA-N 349.386 4.754 0 1 EJAF Clc1ccc(Nc2cc(Nc3cccc(Cl)n3)ncn2)cc1 1857654593 AUFNWHLGERWYHJ-UHFFFAOYSA-N 332.194 4.666 0 1 EJAF Cc1ccc(-c2nnc(NC(=O)c3ccc4ccccc4c3)s2)o1 13479511 ULMGDDPVIUNMSF-UHFFFAOYSA-N 335.388 4.512 0 1 EJAF Cc1c(-c2ccc(Oc3ccc(F)cc3)nc2)[nH]c2ccccc2c1=O 84652918 IZFXCORERXYATG-UHFFFAOYSA-N 346.361 4.830 0 1 EJAF CCCCC[C@H]1C[C@H](O)c2cc(Cl)cc(Br)c2O1 95554093 SJLLWPYHTYTBLY-GWCFXTLKSA-N 333.653 4.867 0 1 EJAF Oc1n[nH]c2c1[C@H](c1ccc(Cl)cc1)CC(c1ccc(F)cc1)=C2 96929739 CFGIBJNHUMRQLF-INIZCTEOSA-N 340.785 4.984 0 1 EJAF Cc1ccc(C)c(CSc2nc3c4ccccc4nc-3c(O)n2C)c1 100705121 ZOHOYLVTWBJKLX-UHFFFAOYSA-N 349.459 4.688 0 1 EJAF CC(C)=CCc1c(C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586992752 ZFUMNMIXIQRRTR-UHFFFAOYSA-N 329.399 4.969 0 1 EJAF Cc1ccc(-c2nc(-c3nc4c(C)nc(C)cc4[nH]3)c(C)s2)cc1 587011786 CORFBVVRRFMIMZ-UHFFFAOYSA-N 334.448 4.982 0 1 EJAF OCCc1ccc2nc(/C=C\c3cccc(Cl)c3Cl)[nH]c2c1 587053561 FPKIVCOFNCVEFZ-ALCCZGGFSA-N 333.218 4.575 0 1 EJAF Clc1cccc(/C=C\c2nc3cc4c(cc3[nH]2)OCO4)c1Cl 587054730 QPEWERHPRABFLU-PLNGDYQASA-N 333.174 4.769 0 1 EJAF Clc1ccc2c(c1)C[C@@H](c1nc3cc(Cl)c(Cl)nc3[nH]1)O2 587079341 CUJUYKYDFGYFHT-NSHDSACASA-N 340.597 4.594 0 1 EJAF CC(C)(C)c1ccc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c2c1 587127013 QDJDBJYTVQZLDL-UHFFFAOYSA-N 340.389 4.801 0 1 EJAF COc1cc2nc(-c3cc(F)c(C)cc3Br)[nH]c2cc1C 587137920 SIOCQLKBDOVNCX-UHFFFAOYSA-N 349.203 4.757 0 1 EJAF Fc1ccc(S)cc1-c1nc2ccc(F)c(Br)c2[nH]1 587141837 YBLULJJRWUIYJW-UHFFFAOYSA-N 341.180 4.559 0 1 EJAF Cc1ccc(/C=C\c2nc3ccc(Br)c(O)c3[nH]2)cc1F 587146130 AMZRKTKAHZKSCV-DAXSKMNVSA-N 347.187 4.649 0 1 EJAF CC(C)(C)c1ccc2nc(/C=C/C(=O)Nc3ccc(F)cc3)[nH]c2c1 587166764 IOHPFYZYPHSRDD-ZHACJKMWSA-N 337.398 4.651 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)C[C@H](C1CC1)CC3 587207991 PMNIKIOIODPYGS-CQSZACIVSA-N 325.411 4.961 0 1 EJAF FC(F)(F)Oc1ccc2c(c1)-c1nc3cccc4c3c(c1C2)CC4 587210044 BZCJNRUEQYTAGR-UHFFFAOYSA-N 327.305 4.803 0 1 EJAF CCCCC[C@H]1c2nc3cccc4c3c(c2C[C@@H]1CC(=O)OC)CC4 587213542 JANFWTMGHXVGEN-HZPDHXFCSA-N 337.463 4.733 0 1 EJAF CCCc1ccc(-c2nc3cccc4c3c(c2CCC(=O)O)CC4)cc1 587215942 XFJXDMCQKWXPGB-UHFFFAOYSA-N 345.442 4.970 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c(C)c(C)c(C)c(C)c1C)O2 587406434 QYHHTJWIVNIXDX-QFIPXVFZSA-N 337.463 5.000 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1cc(C(F)(F)F)ccc1C)[C@@H](C2)C3=O 587419465 GHFXGQRXMPWVHM-KBXCAEBGSA-N 348.320 4.511 0 1 EJAF CCc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC 587528064 YYKRKGPEFXPZKC-OAQYLSRUSA-N 336.431 4.843 0 1 EJAF Cc1[nH]c2c(C(=O)O)cccc2c1-c1cc(F)ccc1Br 587637150 CSECIBQGBIZSQU-UHFFFAOYSA-N 348.171 4.743 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C2CCCCC2)N1 587821910 YPUDFPGNRQCRHC-DIFFPNOSSA-N 340.280 4.918 0 1 EJAF OC1=C[C@H](c2cccnc2)N(c2ccccc2)[C@H](c2cccnc2)C1 653810986 VJQCZMVRJHYIBI-RTWAWAEBSA-N 329.403 4.611 0 1 EJAF Fc1ccc2c(c1)CC[C@H](c1nnc(-c3ccc(Cl)cc3)o1)O2 1911570536 FHEYNJSXUXGGRM-OAHLLOKOSA-N 330.746 4.595 0 1 EJAF CON(C)C(=O)[C@@H]1CC=C(CCC=C(C)C)C[C@H]1c1ccccc1 1911576397 QVUOHKMJFICORO-UXHICEINSA-N 327.468 4.873 0 1 EJAF CC=Cc1cc(OC)c2c(c1)[C@@H](C)[C@@H](Oc1ccccc1OC)O2 2356453876 PEGLZRLHZCPVDH-XCLFUZPHSA-N 326.392 4.638 0 1 EJAF CO[C@@H]1OC(=O)[C@H](C)c2c([C@@]3(C)CCCC(C)(C)C3)ccc(C=O)c21 14588295 JPOSXCXBSAWZPA-DYHNYNMBSA-N 344.451 4.662 0 1 EJAF biogenic Clc1cccc(Cl)c1Sc1ccc(NC2=NCCN2)cc1 25999575 MDGDIDMEPMVPKI-UHFFFAOYSA-N 338.263 4.516 0 1 EJAF COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)c(Cl)c1 26576569 ZTKGWSMDUAPFEZ-AATRIKPKSA-N 334.799 4.545 0 1 EJAF COc1cccc(-c2c(O)c3c(-c4ccccc4)csc3[nH]c2=O)c1 28819380 CXNQAIQLRJAXQL-UHFFFAOYSA-N 349.411 4.638 0 1 EJAF Cc1cccc(/C=C2/N=C(SC3CCCCC3)NC(=O)C2(C)C)c1 38700083 MZVWLCPMLIUIFU-GHRIWEEISA-N 342.508 4.914 0 1 EJAF O=c1cc(-c2ccc(OCc3ccccc3)cc2)oc2cccc(O)c12 40938758 NTKQDMFSTBAFPI-UHFFFAOYSA-N 344.366 4.745 0 1 EJAF CCCCCC[C@@H](O)CC[C@H](CCCCCCC(=O)O)C(C)=O 59902907 QCGDDXNWQOBTHW-ZWKOTPCHSA-N 328.493 4.728 0 1 EJAF O=C(O)C[C@H](Cc1nc2cc(Cl)ccc2[nH]1)c1ccc(Cl)cc1 72118566 MOXSMEYUODNXTB-NSHDSACASA-N 349.217 4.671 0 1 EJAF in-vitro COc1ccc(-c2nc(CN3c4ccccc4CC[C@@H]3C)co2)cc1 72180567 IITXIHMUWUXVIS-HNNXBMFYSA-N 334.419 4.692 0 1 EJAF OC1=C2C(=Nc3nc(-c4ccccc4)nn3[C@@H]2c2ccccc2)CCC1 104703385 IPKCGIUQUHARNJ-LJQANCHMSA-N 342.402 4.617 0 1 EJAF COc1cc(O)cc(/C=C\c2ccccc2)c1Cc1ccc(O)cc1 213527846 DUQJBBKYMADWET-YFHOEESVSA-N 332.399 4.868 0 1 EJAF C/C(=C\COC=O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@H]2CC[C@H]1C 238735700 ZKINYJVNSACMJO-NKIQEDPWSA-N 348.483 4.749 0 1 EJAF CC[C@@H](Oc1ccccc1Cl)c1nc2cc3c(cc2[nH]1)OCCO3 587061373 FSMYYTPSKIOKPQ-CQSZACIVSA-N 344.798 4.518 0 1 EJAF Nc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1F 587104014 PTZSJQZRHDOGKW-UHFFFAOYSA-N 340.357 4.835 0 1 EJAF CSc1ccc2nc(C[C@H](N)c3cccc4ccccc34)[nH]c2c1 587259110 XKDDSHVKLRPBEB-KRWDZBQOSA-N 333.460 4.681 0 1 EJAF C=Cc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587602383 JSNKVRDXECOBFS-UGKGYDQZSA-N 344.366 4.738 0 1 EJAF Cc1ccsc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587843248 HSHPWMBMHBWLCX-XPTSAGLGSA-N 340.261 4.582 0 1 EJAF COc1ccc(C[C@@H](C)c2nc3cc(Cl)c(F)cc3[nH]2)cc1OC 587927942 ZEOBEHXOVBTFPW-SNVBAGLBSA-N 348.805 4.719 0 1 EJAF COc1cccc2nc([C@H](Cc3ccccc3)c3ccccc3)[nH]c12 587955446 JWBGBBGDVTWWIH-GOSISDBHSA-N 328.415 4.946 0 1 EJAF CCS(=O)(=O)c1ccc2nc(/C=C(\C)CCC=C(C)C)[nH]c2c1 587967886 NCPSFMVTYCBLLL-SDNWHVSQSA-N 332.469 4.506 0 1 EJAF CC1(C)Cc2c(cnn2Cc2ccccc2)-c2[nH]c3ccccc3c21 621478322 OOYQCYPJBBTUBV-UHFFFAOYSA-N 327.431 4.913 0 1 EJAF Fc1cc(Cl)cnc1[C@@H]1NCCc2cc(-c3ccccc3)ccc21 962668951 OGULPUJHSCAFLH-LJQANCHMSA-N 338.813 4.776 0 1 EJAF CCCC[C@@H]1Cc2cc(O)ccc2-c2c(C=O)c3ccc(O)cc3n21 13606413 YBIMTNSRPFCZCB-CQSZACIVSA-N 335.403 4.819 0 1 EJAF C[C@H](OC(=O)c1ccccc1)c1ccc(OC(=O)c2ccccc2)cc1 14503516 NCEMILFELLGZJP-INIZCTEOSA-N 346.382 4.824 0 1 EJAF biogenic Fc1ccccc1Nc1ncnc2onc(-c3cccc(Cl)c3)c12 20329565 BNDNZCBBWPMSIP-UHFFFAOYSA-N 340.745 4.821 0 1 EJAF COc1cccc(NCc2ccc(CNc3cccc(OC)c3)cc2)c1 28863082 SXDOGZYSINLLPH-UHFFFAOYSA-N 348.446 4.928 0 1 EJAF O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c(Cl)cccc12 35087141 YTLVTECQFXDGDP-UHFFFAOYSA-N 348.185 4.536 0 1 EJAF COc1ccccc1C[C@H](CC(=O)Cc1ccc2ccccc2c1)OC 40916373 JQTYCTNOGMFLHT-JOCHJYFZSA-N 348.442 4.608 0 1 EJAF CCC(=O)Nc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2C)cc1 49088389 WTKISRHFDDQLBR-UHFFFAOYSA-N 347.340 4.608 0 1 EJAF COc1ccc(Nc2nc(/C=C(\C)NC3CCCCC3)ns2)cc1 103624543 WQZMAAGTEVAYMD-OUKQBFOZSA-N 344.484 4.573 0 1 EJAF Cc1cc2cc(C(=O)N3CCC[C@@H]4c5ccccc5CC[C@@H]43)ccc2[nH]1 117627041 LEPNNNUVACIDLE-IRLDBZIGSA-N 344.458 4.811 0 1 EJAF O=C(Nc1ccc(CC[C@H]2CCCCN2)cc1)c1ccc(Cl)cc1 117714073 BRVSHUGVTHHNBJ-GOSISDBHSA-N 342.870 4.667 0 1 EJAF c1cncc(-c2cc(-c3ccoc3)c3c(n2)-c2ncccc2CC3)c1 299822825 PJRWQYKVTONWDC-UHFFFAOYSA-N 325.371 4.564 0 1 EJAF O=C(Cc1ccc(Cl)cc1)c1nc2cc(C(F)(F)F)ccc2[nH]1 587072472 QRPPBEJEECEDFN-UHFFFAOYSA-N 338.716 4.661 0 1 EJAF Oc1cccc2nc(-c3sc(-c4ccccc4)nc3C(F)F)[nH]c12 587127928 DDMBNBOYJPHQIL-UHFFFAOYSA-N 343.358 4.997 0 1 EJAF Cc1c(Br)ccc2nc(CCc3ccccc3F)[nH]c12 587150490 RYNVLZAXOVJIHI-UHFFFAOYSA-N 333.204 4.558 0 1 EJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3cc(Cl)nc(Cl)c3[nH]2)c1F 587151819 IXAPVBLBLLKVFA-YUMQZZPRSA-N 340.160 4.814 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ncc(-c3ccc(C)c(C)c3)o1)O2 587394706 ZFWSZMIGMZYIQV-GOSISDBHSA-N 348.402 4.556 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1ccc(SC(C)C)cc1)[C@@H](C2)C3=O 587449550 PFTSSPIMYIIZJX-JXFKEZNVSA-N 340.444 4.684 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(C)c(F)c(C)c1)CC2=O 587467860 UVUQILTZXBPENH-OAQYLSRUSA-N 342.410 4.981 0 1 EJAF C[C@@H]1Cc2cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)ccc2O1 587535939 PLMFNNJKLUXJRK-LRTDBIEQSA-N 334.415 4.595 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCCC2(C)C)N1 587822479 KTBSQDOCFGFNKJ-GTNSWQLSSA-N 340.280 4.918 0 1 EJAF CCC[C@@H]1CCC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587822508 LCSMHVLYLXWEQN-CJBNDPTMSA-N 340.280 4.918 0 1 EJAF Cc1c2n(c3ccccc13)C[C@H](C)O[C@@H]2c1coc2ccccc2c1=O 653822821 LGINNDMOEWGSSL-WHEQGISXSA-N 345.398 4.564 0 1 EJAF COc1c(C(C)C)cc2c(c1O)[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1CC2 13480860 JSYXVZUBVBFHGI-LPTQZCDUSA-N 346.467 4.619 0 1 EJAF biogenic CCC[C@H](c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2 13741439 FTLZWVIFFLWQIJ-MRXNPFEDSA-N 326.436 4.936 0 1 EJAF Oc1nc2ccncc2c(O)c1-c1cccc(Oc2ccccc2)c1 29344705 DCWVLTZRAKSVEY-UHFFFAOYSA-N 330.343 4.500 0 1 EJAF CC(C)=CC[C@@H]1Cc2c(cc(O)c(C(=O)C(C)C)c2O)OC1(C)C 36375031 RAEMOCCSSFZPDB-CYBMUJFWSA-N 332.440 4.623 0 1 EJAF O=C(O)c1cccc2c3c(n(Cc4cccc(F)c4)c12)CCCCC3 40864948 RUJFFIVSARSIQZ-UHFFFAOYSA-N 337.394 4.796 0 1 EJAF CC(=O)N[C@H](CC(=O)c1cc(Cl)cs1)c1ccc(Cl)cc1 72113396 FRPINNJBWQLIBD-CYBMUJFWSA-N 342.247 4.505 0 1 EJAF Cc1nc(-c2cnc(NC3CCCC3)nc2-c2ccco2)sc1C 82165319 GZDZOCPZNPAYHN-UHFFFAOYSA-N 340.452 4.831 0 1 EJAF Cc1ccc2nc3c(cc2c1)C=NN=C(Nc1ccccc1F)S3 98084660 BGUQHXWMDOMCCO-UHFFFAOYSA-N 336.395 4.590 0 1 EJAF CCC(=O)[C@@H]1[C@@H](c2ccc(-c3ccccc3)cc2)C[C@H]2CC[C@H]1N2C 100741824 LRNCQOVFCDKBFQ-YYTDSSBASA-N 333.475 4.899 0 1 EJAF O=C(Nc1cccc(Br)c1)c1ccc2cc(O)ccc2c1 299862863 KEGXEWQJFOHBFO-UHFFFAOYSA-N 342.192 4.560 0 1 EJAF CC(C)c1cc(-c2nc3cc4c(cc3[nH]2)OCO4)c(O)c(C(C)C)c1 586896157 ILTWUMQMKSVJFA-UHFFFAOYSA-N 338.407 4.911 0 1 EJAF Cc1ccc(CSCCc2nc3c(C)cnc(Cl)c3[nH]2)cc1 586971575 ZPHFXSLSMOBRMX-UHFFFAOYSA-N 331.872 4.704 0 1 EJAF Cc1cc(Cc2nc3ccc(Cl)cc3[nH]2)ccc1Br 586977600 RSIQYGUOXIYJHE-UHFFFAOYSA-N 335.632 4.878 0 1 EJAF COc1ccc2nc(-c3nc4cc(Cl)c(C)cc4[nH]3)sc2c1 587034416 FRGBOFGNIAMUJW-UHFFFAOYSA-N 329.812 4.810 0 1 EJAF Nc1ccc(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)c(C(F)(F)F)c1 587095885 YQRDWVDHEXWWKB-UHFFFAOYSA-N 347.674 4.763 0 1 EJAF CC(C)(C)c1ccc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c2c1 587165219 MYZSNUDDXHVFNW-UHFFFAOYSA-N 348.425 4.911 0 1 EJAF Cc1cc2nc([C@@H](C(C)C)N(C)C(=O)OC(C)(C)C)[nH]c2cc1F 587197298 DGBLOGNXAJZRIS-OAHLLOKOSA-N 335.423 4.574 0 1 EJAF CCCc1c(O)ccc2c1O[C@](c1ccc(C)o1)(C1CCC1)CC2=O 587479892 JYYGCLJOMSMKAJ-NRFANRHFSA-N 340.419 4.907 0 1 EJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2cc(Cl)c(Cl)nc2[nH]1 587929441 JUGZTBFBPWAEHP-BTDLBPIBSA-N 348.233 4.719 0 1 EJAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2ccc(Cl)c(C)c2[nH]1 587931207 RHRXBMKYNAVVDR-YJYMSZOUSA-N 326.827 4.979 0 1 EJAF C[C@@H]([C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 2356499877 MJGLREGOLPEPID-TZJQMTGSSA-N 346.603 4.923 0 1 EJAF N[C@H](C=CCCCCC=C[C@H](N)Cc1ccccc1)Cc1ccccc1 2356858832 TWYOWZUUOPMQAM-PSWAGMNNSA-N 348.534 4.799 0 1 EJAF CC(=O)N[C@H](c1ccccc1)c1nc(-c2ccc(C)c(C)c2)cs1 61927130 IAERFYORKCERTQ-LJQANCHMSA-N 336.460 4.652 0 3 EJAF COc1cccc(Nc2nccc3[nH]c(-c4cccc(F)c4)nc23)c1 74386230 MXZHOHHGSQTMFU-UHFFFAOYSA-N 334.354 4.516 0 3 EJAF Nc1ccc(-c2cc3ccccc3o2)cc1NC(=O)c1ccccc1 49114020 ABLQYLIPCDUOQX-UHFFFAOYSA-N 328.371 4.934 0 1 EJAF in-vivo CC1=Nc2ccccc2[C@H](c2ccccc2)N1CCN1CCCCC1 72123285 SPBRHITZBQNEJB-QFIPXVFZSA-N 333.479 4.627 0 1 EJAF O=C(O)c1cccc(Cn2ccc3ccc(-c4cccc(O)c4)cc32)c1 95574717 WILRQALBKDYPII-UHFFFAOYSA-N 343.382 4.760 0 1 EJAF Cn1c(-c2ccc(-c3ccccc3)cc2)nc2cccc(C(=O)O)c21 113982534 RRVVLIAKAIQDJN-UHFFFAOYSA-N 328.371 4.606 0 1 EJAF O=C(O)c1ccccc1/C=C/c1nc2cc(Cl)cc(Cl)c2[nH]1 586882582 YUQSKVBDXNPYKB-AATRIKPKSA-N 333.174 4.738 0 1 EJAF CC[C@H]1OCCC[C@H]1c1nc2cc(Br)cc(Cl)c2[nH]1 586914688 XSSSLWMLROINIH-BXKDBHETSA-N 343.652 4.651 0 1 EJAF CCn1cc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c(C)n1 587104205 FDQTUYQGSBRGTA-UHFFFAOYSA-N 339.398 4.638 0 1 EJAF CN(C)c1ncccc1-c1nc2cc(Sc3ccccc3)ccc2[nH]1 587195235 FKCDRMTVYIOQSJ-UHFFFAOYSA-N 346.459 4.842 0 1 EJAF FC(F)Oc1ccc(CCc2cc3c4c(cccc4n2)CC3)cc1 587210288 NEFJHOAGEKCHEO-UHFFFAOYSA-N 325.358 4.720 0 1 EJAF CCN(CC)C(=O)Nc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587214000 UUFNVZYSDIWDNM-UHFFFAOYSA-N 345.446 4.874 0 1 EJAF Nc1ccc(/C=C/c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)cc1 587252018 UMBVFJNQVMFWDM-ZZXKWVIFSA-N 337.732 4.988 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(Cl)cc1)CC2=O 587463699 XAAVLZRCKMDHIS-IBGZPJMESA-N 330.811 4.879 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(F)cc1Cl)CC2=O 587466823 MXRVIDGSIJURKA-QGZVFWFLSA-N 334.774 4.844 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CC)(c1c(F)cccc1F)CC2=O 587467216 RLRSLLWUOWIIPC-FQEVSTJZSA-N 346.373 4.894 0 1 EJAF C[C@H]1C[C@@]2(CC[C@H]1C)N[C@H](C)Cc1cc(Br)c(F)cc12 587818193 COYABCUOKXOGQK-UZTWBRENSA-N 340.280 4.774 0 1 EJAF Cc1ccc(C)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587820448 PKDCKNILVPXXHL-KZULUSFZSA-N 348.259 4.829 0 1 EJAF COc1cc(C2(c3nc4c(Cl)c(Cl)cnc4[nH]3)CC2)ccc1C 587925918 SZDDXTKJCGKYJX-UHFFFAOYSA-N 348.233 4.662 0 1 EJAF COc1cccc([C@@H](C)Cc2nc3cccc(C(F)(F)F)c3[nH]2)c1 587932492 UWIWKHSBTWFBHE-NSHDSACASA-N 334.341 4.937 0 1 EJAF COc1ccc2cc([C@@H](C)c3nc4cccc(OC)c4[nH]3)ccc2c1 587934271 ICIQHKOPDUDQBD-CYBMUJFWSA-N 332.403 4.885 0 1 EJAF Cc1cccc([C@]2(CCc3ccccc3)NCCc3c(C)ccnc32)c1 963075526 SJVRTVQOZVSYOJ-DEOSSOPVSA-N 342.486 4.721 0 1 EJAF COc1ccc(C(C)C)cc1-c1cnc(N)c(-c2ccc(O)cc2)c1 1857583194 RYPZTZJHIABQLO-UHFFFAOYSA-N 334.419 4.835 0 1 EJAF CCCCc1nc2c(=N)[nH]c3cc(Cl)ccc3c2n1CC(C)C 1911582287 ULBCYOXDGLKLST-UHFFFAOYSA-N 330.863 4.649 0 1 EJAF CC(C)C[C@@H](N)c1csc(NC(=O)Nc2ccccc2C(C)C)n1 61926141 ASHFRYKSNJGOLG-CQSZACIVSA-N 346.500 4.956 0 3 EJAF CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 4166454 PQCRZWCSVWBYSC-IYWGDAJJSA-N 328.452 4.570 0 1 EJAF in-vitro Nc1ccnc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1 28604470 BJJKIYZDDJWPTF-UHFFFAOYSA-N 349.434 4.695 0 1 EJAF COc1ccc(Oc2cccc(/C=C3/SC(=S)N=C3O)c2)cc1 28703293 LJAOAHDPVQMLFB-XNTDXEJSSA-N 343.429 4.817 0 1 EJAF Cc1ccc(F)cc1Cn1cnnc1-c1cccc(Cl)c1Cl 28897937 YFKXPSSBZKHPEO-UHFFFAOYSA-N 336.197 4.748 0 1 EJAF CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3ccccc3F)CC1)C2 40894967 IGYNDVNFAXCKFQ-ZNLUXHQJSA-N 344.518 4.595 0 1 EJAF CN(C)C1CCC(c2ccc(OCCCN3CCCCC3)cc2)CC1 43133385 NBCFVKKQKAXINS-UHFFFAOYSA-N 344.543 4.529 0 1 EJAF Cc1cccc(Nc2nc(-c3ccc(-c4ccnn4C)cc3)cs2)n1 142935833 ITHZJYMKRORMRL-UHFFFAOYSA-N 347.447 4.658 0 1 EJAF Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)c1 166932622 PMDOINKZTUMTLC-FMIVXFBMSA-N 339.398 4.547 0 1 EJAF CCc1cc2cc([C@H](N=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1OC 169718745 UDBARMNKAKPMQQ-LSBZLQRGSA-N 342.439 4.819 0 1 EJAF Cc1ccc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c2c1 587017823 QKEUTFZSYSQQAL-UHFFFAOYSA-N 333.416 4.597 0 1 EJAF Oc1nc(-c2ccc(Cl)cc2)ccc1-c1nc2cc(F)ccc2[nH]1 587077431 XRAKPTHIBZHPDT-UHFFFAOYSA-N 339.757 4.790 0 1 EJAF FC(F)(F)Oc1ccc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc2c1 587084152 HVXNMMHAXCNXQJ-UHFFFAOYSA-N 348.111 4.830 0 1 EJAF O=C1c2ccccc2-c2cc(-c3cc(F)ccc3O)nc3cccc1c23 587104477 WHOBCYGFONRHSD-UHFFFAOYSA-N 341.341 4.958 0 1 EJAF Cn1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c(C(F)(F)F)c1 587113023 QZJFDBWMFQUCBE-UHFFFAOYSA-N 333.235 4.606 0 1 EJAF CCSc1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587410003 PCNWFXMKVCCGIH-LJQANCHMSA-N 327.449 4.570 0 1 EJAF O=C1C[C@@H](c2ccnc(Cl)c2Cl)Oc2c1ccc1c2CCCC1 587502209 UIGPRWOPFAEXOM-HNNXBMFYSA-N 348.229 4.974 0 1 EJAF C[C@]1(c2c[nH]c3ccccc23)CC(=O)c2ccc3c(c2O1)CCCC3 587521118 ALQALBZCHYJAST-JOCHJYFZSA-N 331.415 4.927 0 1 EJAF O=C1C[C@H](c2ncc(-c3ccccc3)[nH]2)Oc2c1ccc1c2CCCC1 587524973 LJIZGFKBTGJMEP-HXUWFJFHSA-N 344.414 4.662 0 1 EJAF Cc1cc(C)c2c(c1)OCC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587535875 OWLHGKNWBANUOM-QHCPKHFHSA-N 348.442 4.825 0 1 EJAF CCOC(=O)c1c(-c2ccc(Cl)cc2F)[nH]c2cccc(F)c12 587634156 BTSHSMFSYSGMRU-UHFFFAOYSA-N 335.737 4.943 0 1 EJAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1 587784782 JGJJMMFIHGUBLS-MSOLQXFVSA-N 342.398 4.660 0 1 EJAF CCOc1ccc(O)n1CCOc1cc(C)c(Cl)cc1C(C)C 587943182 PLTAWTBFFVMQBO-UHFFFAOYSA-N 337.847 4.757 0 1 EJAF COc1ccc2c(c1)[C@](CCc1ccccc1)(C1CC1)N[C@H]1CC[C@@H]21 962998275 UGYMSCKYDOIGEW-PMVMPFDFSA-N 333.475 4.783 0 1 EJAF Cc1ccc(Oc2c(C)nn(C(=O)c3ccc(Cl)cc3)c2C)cc1 1857774231 YOHYRFFFGAVVED-UHFFFAOYSA-N 340.810 4.943 0 1 EJAF CC(=CC(=O)O)CC[C@@H]1[C@H](C(=O)O)CC[C@@H]2C(C)(C)CCC[C@@]12C 2356448487 FHJAUHMFXISXSW-NLDJYOPPSA-N 336.472 4.741 0 1 EJAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@H]1C[C@@](O)(C(C)C)CC[C@H]12 2356469320 JCCZZQLFKITQHB-VRNFHHEUSA-N 336.516 4.569 0 1 EJAF C[C@H]1CCCN(C(=O)c2cc3cc4ccc(Cl)cc4nc3o2)C1 429164 VERINCHWGAHYPF-NSHDSACASA-N 328.799 4.507 0 1 EJAF c1ccc2c(c1)CCC[C@@H]2CCCN1CCN(C2CCCCC2)CC1 22931091 YKRPIOCDRMZEBF-OAQYLSRUSA-N 340.555 4.837 0 1 EJAF O=C(O)CCCCCCCCC/C=C\C=C\[C@@H](O)CCCCCO 26578157 LVVDEEVWKUIDQD-ZHBLUPPBSA-N 340.504 4.608 0 1 EJAF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C1N=CC=N1 26986006 XHLPZHOALCXMQP-SOJYOXCPSA-N 338.495 4.616 0 1 EJAF Cc1ccccc1NC(=S)N[C@H]1CC(C)(C)Oc2ccc(F)cc21 40395031 VVUQNMXXMOEZOZ-INIZCTEOSA-N 344.455 4.723 0 1 EJAF COc1ccc(-c2cc3cc(C)cc(Br)c3oc2=O)cc1 58581948 QMFYGKBIXCRXNB-UHFFFAOYSA-N 345.192 4.540 0 1 EJAF in-vivo CC(C)Cc1cc(C(=O)N(C2CCCCC2)C2CCCCC2)no1 73417807 XBSYYNWVLYLNAE-UHFFFAOYSA-N 332.488 4.981 0 1 EJAF CC1=C(c2ccccc2)C(=O)N(C(C)(C)c2cc3ccccc3o2)C1 103170225 NFMWOPZMZDNGMV-UHFFFAOYSA-N 331.415 4.984 0 1 EJAF C[C@H](OC(=O)Nc1ccc([C@H]2CCNC2)cc1)c1ccc(Cl)cc1 117726753 JYGHXVRFZTUPFO-BBRMVZONSA-N 344.842 4.727 0 1 EJAF Cc1cccc(C)c1NC(=O)[C@H](C)NCc1cccc2ccccc12 169308658 HLQWEPQMMQDNLI-KRWDZBQOSA-N 332.447 4.573 0 1 EJAF CSc1nn(-c2ccccc2)c2cc(/C=C/[C@@H]3CCCN3)ccc12 169706059 PKZCMPTXWXPMEH-SOGBHIHOSA-N 335.476 4.513 0 1 EJAF CCCCCCOC[C@H]1[C@H](CCCCCCC(=O)O)[C@H]2CC[C@H]1O2 253633808 ISYHYONVOYIEAJ-INDMIFKZSA-N 340.504 4.802 0 1 EJAF CCOc1ccccc1-c1nc(CN2CCC[C@@H]3CCCC[C@H]32)co1 253652067 VZMUHHYZBAFDQP-QFBILLFUSA-N 340.467 4.895 0 1 EJAF CCCCC1CCC(c2nc3ccc(OCCN(C)C)cc3[nH]2)CC1 586892678 VLQIOMQBNIPQDL-UHFFFAOYSA-N 343.515 4.967 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@H](C1CC1)CCC3 586990166 JHXPKRYCNFTZQO-ZDUSSCGKSA-N 341.410 4.982 0 1 EJAF Cc1nc(COc2cccc(-c3nc4cccc(F)c4[nH]3)c2)cs1 587020396 QZFANCCEKOEKNV-UHFFFAOYSA-N 339.395 4.713 0 1 EJAF C[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351540 GPTWGDLRFRLERR-IRLDBZIGSA-N 348.373 4.806 0 1 EJAF COc1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c2ccccc12 587404387 XHKXRAWSWGUICB-QFIPXVFZSA-N 347.414 4.620 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(c1cc(Cl)cc(Cl)c1)[C@@H](C2)C3=O 587417604 CWWQTBPBKLJWLV-KBXCAEBGSA-N 349.213 4.665 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1cn(C(C)C)c4ccccc14)[C@@H](C2)C3=O 587432810 ZGEWBFPWEUBFFQ-KSFYIVLOSA-N 347.414 4.720 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc3ccc(F)cc3[nH]1)CC2=O 587472823 VRKYQWIGZISURQ-IBGZPJMESA-N 339.366 4.672 0 1 EJAF Cc1cccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587816116 UOZULENOOVYJLQ-KZULUSFZSA-N 348.259 4.694 0 1 EJAF CO[C@H](C)COC1CCC(c2nc3ccc(Cl)c(C)c3[nH]2)CC1 587952389 PXPJXFFFYIJULK-LMWSTFAQSA-N 336.863 4.602 0 1 EJAF Cc1ccc2nc(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)[nH]c2c1 1436521111 NPJLDRXOXIIGBW-XYOKQWHBSA-N 333.435 4.821 0 1 EJAF CCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccc(O)cc1 10921 JBZIMAVBDWDWOF-UHFFFAOYSA-N 336.391 4.675 0 1 EJAF COc1cc(OC)c(Nc2ncnc3sc(C)c(C)c23)cc1Cl 756826 APSDQGJEBDGAIO-UHFFFAOYSA-N 349.843 4.722 0 1 EJAF COc1cc(OC)c(C(=O)c2ccc(-c3ccccc3)cc2)c(OC)c1 13827306 UUUFLTWMWACFED-UHFFFAOYSA-N 348.398 4.610 0 1 EJAF CC/C=C\[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12 28568842 XWXPYFOXMZUJSC-IBYMMUOLSA-N 330.512 4.617 0 1 EJAF CCCC[C@]1(OC(C)=O)CCN2C[C@@H](c3ccccc3)CC[C@@H]2C1 29465091 FKTGNPAKYHLHDG-HBMCJLEFSA-N 329.484 4.521 0 1 EJAF CCOc1ccccc1NC(=O)c1cccc2c1C(=O)c1ccccc1-2 40876858 ZHDHQQPQQQFTIS-UHFFFAOYSA-N 343.382 4.549 0 1 EJAF O=C1Oc2ccc3ccccc3c2C[C@H]1C(=O)c1cc2ccccc2o1 72170776 KTYSMRLYDKCRIY-KRWDZBQOSA-N 342.350 4.547 0 1 EJAF FC(F)(F)c1ccc(-n2c(Cn3ccnc3)cc3ccccc32)cc1 95591799 NGUHBCIIEHEBSJ-UHFFFAOYSA-N 341.336 4.894 0 1 EJAF C[C@H](C(=O)Nc1ccc([C@@H]2CCCNC2)cc1)c1ccc(Cl)cc1 117726082 VUJSBZQFELIDDS-WMLDXEAASA-N 342.870 4.549 0 1 EJAF C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]21CC[C@@]3(C)OC(=O)Cc1cccnc1 169319933 ABHKGUVAJPJXRQ-YPMMDKOUSA-N 341.495 4.798 0 1 EJAF C[C@@H]1Cc2nc3ccc(O)c4c3c(c2[C@H](C)C1)-c1ccccc1C4=O 586989539 AWNGPSXHZIHNPS-NWDGAFQWSA-N 329.399 4.838 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C[C@H](C1CC1)CC3 586991261 SAWSJMBUKQRRIL-CYBMUJFWSA-N 341.410 4.667 0 1 EJAF Clc1cccc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c12 587002872 HUBGCNPSYARPNU-UHFFFAOYSA-N 347.603 4.522 0 1 EJAF COc1cc(-c2nc3ccc(C)nc3[nH]2)cc(Cl)c1OCC(C)C 587046612 YETTXVWBTGBLHS-UHFFFAOYSA-N 345.830 4.630 0 1 EJAF COc1c(F)ccc(F)c1-c1nc2cccc(C(F)(F)F)c2[nH]1 587132404 FKAXCRADNYJBAN-UHFFFAOYSA-N 328.240 4.536 0 1 EJAF CC[C@]1(c2cc(Cl)ccc2OC)CC(=O)c2cc(C)cc(N)c2O1 587377418 IALDXHYHIYXQBE-LJQANCHMSA-N 345.826 4.510 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1Cl)(C(C)C)O2 587378647 OUXYYUJYVOGAOD-IBGZPJMESA-N 329.827 4.747 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(SC(F)F)cc1)O2 587380822 BFNIQEXXXOLVCZ-HNNXBMFYSA-N 335.375 4.598 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cc3ccccc3o1)(C1CC1)O2 587412353 NOTSWUPGYPZCKA-NRFANRHFSA-N 333.387 4.594 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1-c1ccc(C)o1)O2 587413087 PQNFSJAHTPCOLX-FQEVSTJZSA-N 333.387 4.852 0 1 EJAF CN1CCCc2cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)ccc21 587512271 BZOZMBZTHFTVBF-QFIPXVFZSA-N 347.458 4.654 0 1 EJAF CC(C)[C@@H]1CCC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587824164 UWPWCWDHTNWGFO-BTJLNZGRSA-N 340.280 4.774 0 1 EJAF COc1cccc2c3c(cnc12)CCN[C@@H]3[C@@H]1[C@@H](C)C=C(C)C[C@H]1C 963061424 BVRKGYMWWMIAAG-FGXHJERBSA-N 336.479 4.669 0 1 EJAF C/C=C1/[C@H](O)C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NCC)CC[C@]4(C)[C@H]3CC[C@]12C 1772598410 YKSSCHLSKKEPGG-SODQSXLPSA-N 345.571 4.924 0 1 EJAF Fc1ccc2c(Cn3ccnc3)c(-c3ccc(Cl)cc3)[nH]c2c1 1857631740 PYPGIVSSSQYUAX-UHFFFAOYSA-N 325.774 4.872 0 1 EJAF CO[P@@](=O)(c1ccc2oc(-c3ccc(F)cc3)nc2c1)C(C)C 1911586105 RYUYEIUYRAVXPY-HSZRJFAPSA-N 333.299 4.592 0 1 EJAF CC(=O)[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@@H]4[C@@H]3CC[C@@]2(C)C1 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2356543833 YXYJONNKPOKBIN-OPYAIIAOSA-N 334.500 4.657 0 1 EJAF CCc1cccc(C[C@](C)(Oc2ccc(C(C)C)cc2)C(=O)O)c1 13604788 JLZVMHWNBXZBMZ-NRFANRHFSA-N 326.436 4.837 0 1 EJAF Cc1cccc([C@H](OC2C[C@@H]3CC[C@H](C2)N3C)c2ccc(F)cc2)c1 13800155 SGOBSDZEJZRANP-IUPYZPJSSA-N 339.454 4.865 0 1 EJAF CC(C)CNC(=O)/C=C/C1=C(c2ccccc2)c2ccccc2CC1 64516391 ATJUVYRVLIWITN-CCEZHUSRSA-N 331.459 4.763 0 1 EJAF CC[C@@H](C)Nc1ncc(-c2nc(C)c(C)o2)c(-c2ccc(F)cc2)n1 82164847 QLPGRUVBHYLQCN-LLVKDONJSA-N 340.402 4.765 0 1 EJAF Cc1ccc([C@@H]2N[C@H](c3ccc(C)cc3)c3snnc3C2(C)C)cc1 103278513 XDJIYQAXBWUUGY-MJGOQNOKSA-N 349.503 4.866 0 1 EJAF Cc1ccc2c3c(cc(-c4ccnc(F)c4)nc13)-c1ccccc1C2=O 586997573 SVIUHKSPFLBANU-UHFFFAOYSA-N 340.357 4.956 0 1 EJAF Cc1ccc2c3c(c([C@@H]4CCCOC4)cnc13)-c1ccccc1C2=O 587100492 ARKINXNVGCRULV-CQSZACIVSA-N 329.399 4.649 0 1 EJAF CCOc1ccccc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587526877 UTZCIWNHLDYFBL-QFIPXVFZSA-N 336.431 4.845 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](CC2CCCC2)N1 587817892 FHFQEDALFGJDOA-HZMBPMFUSA-N 326.253 4.744 0 1 EJAF CC1(C)CCC[C@@]2(C1)c1ccsc1CCN2Cc1cccnc1 962994456 DFHXCOTWIWOAHR-HXUWFJFHSA-N 326.509 4.997 0 1 EJAF O=C(O)c1cc(-c2ccc(N3CCCCC3)cc2)nc2ccccc12 1857642853 PSHBCKHFVWJIFN-UHFFFAOYSA-N 332.403 4.590 0 1 EJAF COc1cc(Br)cc(C2C3CC4CC(C3)CC2C4)c1O 2356283710 YAFGRQCGNTWGHB-UHFFFAOYSA-N 337.257 4.703 0 1 EJAF FC(F)(F)c1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1 14951 NSLABBCHOFZJPV-UHFFFAOYSA-N 349.396 4.996 0 1 EJAF COc1cc2ccccc2cc1C(=O)Oc1cccc2cccnc12 181528 RPGVBJJJILRHOI-UHFFFAOYSA-N 329.355 4.616 0 1 EJAF CN1[C@H](CCc2ccc(O)cc2)CCC[C@@H]1CCc1ccc(O)cc1 1667073 GSRRSPNDGAILTJ-BGYRXZFFSA-N 339.479 4.516 0 1 EJAF COc1c(O)c(C(C)C)c(O)c2c1[C@]1(C)CCCC(C)(C)[C@@H]1CC2=O 14774468 DTHWSUAQUGVGLC-YEJXKQKISA-N 346.467 4.900 0 1 EJAF biogenic CCCCC[C@H](O)c1cccc(OCc2cccc(C(=O)O)c2)c1 25990102 HMISASSZMJKNPA-IBGZPJMESA-N 328.408 4.578 0 1 EJAF CCC(CC)Oc1c(C)nc(-c2c(C)cc(C)cc2OC)nc1OC 40972797 VYZXTZFDEJNWEW-UHFFFAOYSA-N 344.455 4.653 0 1 EJAF CCN(CC)Cc1ccc(OCCCCCN2CCCCC2)cc1 49048754 GOQLUTFOAOFDJZ-UHFFFAOYSA-N 332.532 4.563 0 1 EJAF CC(C)N(C(=O)[C@@H]1CCCc2c1c1ccccc1n2CCF)C(C)C 82150832 VSERNPMKKDYMTG-QGZVFWFLSA-N 344.474 4.676 0 1 EJAF O=C(/C=C/c1ccc(F)cc1)Nc1ccnc2cc(Cl)ccc12 84710778 UMJLJDDMPAXRLT-FPYGCLRLSA-N 326.758 4.679 0 1 EJAF CC(=O)O[C@@H]1C[C@@]23CC[C@H]4c5ccoc5CC[C@@]4(C)[C@H]2CC[C@H]1C3 169364859 OOSNQRWJSKYKEL-NWPXXBQISA-N 328.452 4.848 0 1 EJAF Cc1ccc(-c2ccc(-c3nc4cc5c(cc4[nH]3)CCC(=O)N5)cc2)o1 586904978 FNNJOYYJCONCPY-UHFFFAOYSA-N 343.386 4.683 0 1 EJAF Clc1ccc(Br)cc1-c1nc2cc3cn[nH]c3cc2[nH]1 586980547 WWYRISOMFAOJNH-UHFFFAOYSA-N 347.603 4.522 0 1 EJAF COc1ccc2nc(-c3nc4nc(C(C)(C)C)ccc4[nH]3)sc2c1 587035356 PHRVEBXNRADJFL-UHFFFAOYSA-N 338.436 4.541 0 1 EJAF Fc1cnc(Cl)c2[nH]c(C3(c4ccc(Cl)cc4)CCC3)nc12 587073848 MGFPPTCDJVPFQL-UHFFFAOYSA-N 336.197 4.874 0 1 EJAF COc1cccc(-c2cc(F)cc(-c3nc4ccc(CO)cc4[nH]3)c2)c1 587160117 HYSCWAUPNNUDEO-UHFFFAOYSA-N 348.377 4.537 0 1 EJAF O=Cc1cccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1 587206457 MXRQYRXVNCPEOT-UHFFFAOYSA-N 335.362 4.926 0 1 EJAF Cc1ccc(NC2(c3nc4cc(Cl)cnc4[nH]3)CCCC2)cc1 587237225 MXTCXOFTCPYYRP-UHFFFAOYSA-N 326.831 4.801 0 1 EJAF Cc1cccc(NC(=O)Cc2nc3cccc(C(C)(C)C)c3[nH]2)c1C 587239258 OIZKDEOXABMNEG-UHFFFAOYSA-N 335.451 4.658 0 1 EJAF CC(C)[C@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350098 DFCVROKLDDMESW-TZIWHRDSSA-N 340.394 4.695 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2-c2cc(F)ccc21 587384966 QKEAGHJFQQOIGE-QFIPXVFZSA-N 345.373 4.606 0 1 EJAF CCOc1cc(F)ccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587506409 RZWDIJNSQYPSIP-FQEVSTJZSA-N 340.394 4.810 0 1 EJAF O=C1C[C@@H](c2ccc3ncsc3c2)Oc2c1ccc1c2CCCC1 587538320 PBCFOTXYHRWDQT-SFHVURJKSA-N 335.428 4.882 0 1 EJAF O=C1N/C(=C\c2ccc3ccccc3c2)C(=O)N1c1ccc(Cl)cc1 653802200 LDPDSUOSBSITRE-PDGQHHTCSA-N 348.789 4.591 0 1 EJAF CCCCN(CC)C(=O)c1cc2cc3ccc(Cl)cc3nc2o1 4908676 SOUYPAJCUUWYHM-UHFFFAOYSA-N 330.815 4.897 0 3 EJAF O[C@@H](c1ccc(F)cc1)c1nc(-c2ccc(F)c(Cl)c2)cs1 61895890 YJRAJJORTXTQHZ-HNNXBMFYSA-N 337.778 4.823 0 3 EJAF COc1cc([C@@H](O)c2nc(/C=C/c3ccccc3)cs2)ccc1F 61904076 DVEUWCIWZVPXQU-PDFOZTTASA-N 341.407 4.543 0 3 EJAF CC[C@H](C(=O)NC(C)(C)C)n1c(-c2ccccc2)nc2ccccc21 95599800 JEFGEFUQYQAFHQ-QGZVFWFLSA-N 335.451 4.569 0 3 EJAF Cc1ccc([C@@H](O)[C@H]2[C@@H](c3ccc(C)cc3)C[C@H]3CC[C@@H]2N3C)cc1 58543496 PPVYIILPSPTLOM-MHMIHQHRSA-N 335.491 4.603 0 1 EJAF Cc1ccc2c(c1)C(=O)N(c1cc(Cl)c(Cl)c(Cl)c1)C2=O 71341748 UAQIZUOPEZZQCR-UHFFFAOYSA-N 340.593 4.756 0 1 EJAF CCOc1ccccc1-c1nc(CN2CCC[C@H]3CCCC[C@@H]32)co1 72184898 VZMUHHYZBAFDQP-APWZRJJASA-N 340.467 4.895 0 1 EJAF CNc1nc2cnc(Nc3cccc(C(C)C)c3)cc2n1CC1CC1 74388531 XQEUHEDGBAGQSS-UHFFFAOYSA-N 335.455 4.750 0 1 EJAF CN(C)c1ccc([C@H](CC(=O)c2ccncc2)c2ccccc2)cc1 96273759 BOUMIFMLXHKHKV-OAQYLSRUSA-N 330.431 4.553 0 1 EJAF Cc1cccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)c1 96910018 PPTNARLFCSSMOS-UHFFFAOYSA-N 342.486 4.984 0 1 EJAF COc1ccc2c(OC)ccc(CN[C@H]3C[C@H]3c3ccccc3)c2c1 113368444 USIYWAXHDVITSD-SFTDATJTSA-N 333.431 4.503 0 1 EJAF C(=C/c1n[nH]c2cc(-c3ccncc3)ccc12)\c1ccc2c(c1)OCO2 197970906 GBBRQLSNSLPPIQ-ORCRQEGFSA-N 341.370 4.524 0 1 EJAF Nc1ncnc2c1sc1ncc(-c3ccc(Cl)cc3Cl)cc12 299859189 FJQYIVWZWHMWKR-UHFFFAOYSA-N 347.230 4.796 0 1 EJAF Cc1ccc(CSCCc2nc3cnc4ccccc4c3[nH]2)cc1 586970307 CVAIQJQPZOEIMQ-UHFFFAOYSA-N 333.460 4.895 0 1 EJAF O=C1c2ccccc2-c2cc(CCc3ccco3)nc3ccc(O)c1c23 586992882 ZSZQFPWKNVCINK-UHFFFAOYSA-N 341.366 4.530 0 1 EJAF Cc1ccnc2[nH]c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc12 587095378 WAJDDTJJNXIWFL-UHFFFAOYSA-N 345.246 4.971 0 1 EJAF O=C1C[C@H](c2cnccc2C(F)(F)F)Oc2c1ccc1c2CCCC1 587507560 MZDNUQSPFUROHY-QGZVFWFLSA-N 347.336 4.686 0 1 EJAF C[C@H](C(=O)O)c1c(-c2cccc(F)c2)[nH]c2cc(Cl)c(F)cc12 587631017 USLOOCCFMIJTPC-QMMMGPOBSA-N 335.737 4.955 0 1 EJAF C[C@H]1C(=O)CC[C@@H]1Cc1nc2ccc(Sc3ccccc3)cc2[nH]1 587963758 SETBSRFKPMZBFG-ZIAGYGMSSA-N 336.460 4.872 0 1 EJAF COc1ccc2c(c1)[nH]c1c(N3CC[C@@H](c4ccccc4)C3)nccc12 1857632563 OFCTVAJMMWJWCA-MRXNPFEDSA-N 343.430 4.719 0 1 EJAF O[C@H](c1ccc(F)cc1)c1nc(-c2cc3ccccc3o2)cs1 61904019 ITDYOAXDLJWOMV-QGZVFWFLSA-N 325.364 4.777 0 3 EJAF Cc1cc(CCCOc2c(C)cc(-c3cccc(O)c3)cc2C)on1 3590523 HVIMWZNEGJAAKF-UHFFFAOYSA-N 337.419 4.984 0 1 EJAF CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C 3872490 PQCRZWCSVWBYSC-UNJWAJPSSA-N 328.452 4.570 0 1 EJAF in-vitro C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCc1ccccc1 13726142 NJUNEVWBOUTAKR-JJEOQYAHSA-N 335.491 4.549 0 1 EJAF CCc1ccc(-c2ccncc2[C@@H]2SCC(=O)N2CC(C)C)cc1 28819601 FIMWQCSECIZRBG-FQEVSTJZSA-N 340.492 4.541 0 1 EJAF NC(=O)c1ccc2nc(-c3ccc(-c4ccccc4Cl)cc3)[nH]c2c1 38442868 PZSWBRRAYOUSFS-UHFFFAOYSA-N 347.805 4.649 0 1 EJAF Clc1cccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)c1 40894577 KXRFPQYWETVBLN-UHFFFAOYSA-N 344.823 4.617 0 1 EJAF c1ccc(-c2ccccc2O[C@@H](c2ccccn2)C2CCNCC2)cc1 43023125 GNYXJFDSZWNBKT-HSZRJFAPSA-N 344.458 4.868 0 1 EJAF COc1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1 169699960 YDRSBMHTBOTLLH-UHFFFAOYSA-N 332.403 4.567 0 1 EJAF CC(=O)CCCCCCCCCCCC[C@H]1CC[C@H](O)[C@@H](C)N1 196406690 SMOKZFNZPZHGMX-AABGKKOBSA-N 325.537 4.758 0 1 EJAF Cc1ccc2nc(CN3CCCC3)n(Cc3ccc(Cl)cc3)c2c1 204643371 AXXKVCHIEONWSF-UHFFFAOYSA-N 339.870 4.642 0 1 EJAF CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)C)CC[C@@H]2[C@]23C[C@@H]2[C@](C)(O)CC[C@@]13C 257464885 KLONPCIQOJGNBV-QJCJHIBTSA-N 348.527 4.568 0 1 EJAF CC[C@]1(C(=O)NC[C@H](C)c2ccc(Cl)cc2)[C@H](C)C1(Cl)Cl 299847339 CMVDAOILZOOFSU-ZIBATOQPSA-N 348.701 4.780 0 1 EJAF CSc1ccc2nc(C3(c4ccccc4)CCC(=O)CC3)[nH]c2c1 586877543 CTSJYOMJKQGEMP-UHFFFAOYSA-N 336.460 4.714 0 1 EJAF CC[C@H]1OCCC[C@@H]1c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 586908811 DIIFHORFOOOEEU-ISVAXAHUSA-N 332.753 4.908 0 1 EJAF O=C1c2ccccc2-c2cc(-c3ccccc3F)nc3ccc(O)c1c23 586987252 CDVMUSIADNIPPB-UHFFFAOYSA-N 341.341 4.958 0 1 EJAF FC(F)(F)c1ccc2ncc(-c3nc4cncc(Cl)c4[nH]3)cc2c1 587111262 BTTRQMMHNKBNKB-UHFFFAOYSA-N 348.715 4.845 0 1 EJAF Fc1cccc([C@H]2C[C@H]2c2nc3cc(C(F)(F)F)cnc3[nH]2)c1F 587153103 WBLAHFVCLOKNHG-NXEZZACHSA-N 339.267 4.526 0 1 EJAF Fc1ccc2nc(-c3cccnc3NCc3ccccc3)[nH]c2c1F 587229159 AOPDPLMSMRCIQX-UHFFFAOYSA-N 336.345 4.515 0 1 EJAF CC1(C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)CC1 587351954 HXFUQCGFLWBTTH-NQIIRXRSSA-N 340.394 4.839 0 1 EJAF CCCC[C@]1([C@H]2CCOC(C)(C)C2)CC(=O)c2cc(C)cc(N)c2O1 587414438 VFXUOBBIWMNPGN-YCRPNKLZSA-N 345.483 4.677 0 1 EJAF COc1cc2c3c(c1)O[C@](C)([C@@H](C)c1ccc(Cl)cc1)[C@@H](C2)C3=O 587418423 AVMJYFYOHYTDEJ-XITNVPRNSA-N 342.822 4.658 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(Cl)c1OC)CC2=O 587462486 ZTFMBNICYFBDMV-QGZVFWFLSA-N 346.810 4.713 0 1 EJAF C[C@H](c1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1)N(C)C 587500846 ABFLRNULNFVZGV-IVZQSRNASA-N 349.474 4.895 0 1 EJAF O=C1C[C@@]2(CC[C@@H]2OCc2ccccc2)Oc2c1ccc1c2CCCC1 587522674 JTYBWMUQINJLQM-JTHBVZDNSA-N 348.442 4.649 0 1 EJAF C[C@@H]1CCC[C@H]([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587603662 QORCFEQQYMWFLK-GSBBWLAPSA-N 338.403 4.549 0 1 EJAF CCOC(=O)CCc1c(C(F)(F)F)[nH]c2c(C)cc(Cl)cc12 587624245 HMEZGRTUWNKWRI-UHFFFAOYSA-N 333.737 4.644 0 1 EJAF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)Nc1ccc(N(C)C)cc1 587624529 LJBGZWPPFZWAAH-UHFFFAOYSA-N 341.842 4.756 0 1 EJAF N=c1c2c(n(Cc3ccc(Cl)cc3Cl)c3c1CCC3)CCCC2 4142447 OZJZAHYJFKHRHA-UHFFFAOYSA-N 347.289 4.690 0 3 EJAF biogenic CC(C)[C@H]1C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1O 61946894 MEEVSNLLUZJBMS-IFDAXIGBSA-N 332.528 4.553 0 3 EJAF COc1ccc2c(c1)O[C@H](c1ccccc1)[C@@H](c1ccccc1)C2=O 1611232 SNLGVKZKFXEDMG-RBBKRZOGSA-N 330.383 4.795 0 1 EJAF COc1c(C(C)C)cc2c3c1OC(=O)[C@@]31CCCC(C)(C)[C@@H]1CC2 5733712 SRVNMMQHMRWDTR-YCRPNKLZSA-N 328.452 4.748 0 1 EJAF biogenic COc1c(CC=C(C)C)c2c(c3oc(C)cc(=O)c13)C=CC(C)(C)O2 13311230 ZNNQOCGIJSKBDH-UHFFFAOYSA-N 340.419 4.803 0 1 EJAF biogenic CC(C)=CCc1c(O)c(CC=C(C)C)c2oc(C)cc(=O)c2c1O 14683340 GNRZYLVLEDQAKH-UHFFFAOYSA-N 328.408 4.530 0 1 EJAF biogenic O=C(O)/C=C/c1cn(Cc2cccc3ccccc23)c2ccccc12 84597122 CQWZYWLMEPQXMH-OUKQBFOZSA-N 327.383 4.941 0 1 EJAF C[C@H](CCO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 95580615 CFEWQHXZZSXNAY-YDDBCJSBSA-N 346.555 4.945 0 1 EJAF c1ccc(COc2ccc3c(c2)CCN(Cc2ccccc2)CC3)cc1 103244666 VVUUNMWXRIBMQT-UHFFFAOYSA-N 343.470 4.866 0 1 EJAF O=c1oc(-c2ccccc2Cl)cc(O)c1SCc1ccccc1 142335092 PNEOHWQJPRRGPT-UHFFFAOYSA-N 344.819 4.958 0 1 EJAF CC(C)CCOc1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144780963 NOJYQSZLSOACNR-GOSISDBHSA-N 336.353 4.890 0 1 EJAF COc1ccc(Nc2ncc(C(=O)c3ccccc3Cl)s2)cc1 473133411 ZTZPUVXXDCDDKO-UHFFFAOYSA-N 344.823 4.780 0 1 EJAF N[C@H](Cc1nc2cc(Cl)cc(Cl)c2[nH]1)c1ccccc1Cl 587056696 KXGMVUMMKXSUKK-GFCCVEGCSA-N 340.641 4.766 0 1 EJAF FC(F)(F)CSc1cc(-c2nc3cccc(Cl)c3[nH]2)ccn1 587091404 KHBZTDGMWUHGGF-UHFFFAOYSA-N 343.761 4.933 0 1 EJAF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2ccc3c(c2[nH]1)CCCC3 587152326 ZJGHGKYQVDNMCK-LLVKDONJSA-N 328.362 4.860 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](C[C@H](C)c1cn(C)c3ccccc13)O2 587390912 OSXAFDGXNJZMNN-GJZGRUSLSA-N 348.446 4.597 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](c2ccccc2)[C@H]1C 587485974 WMQPCONFXBBBKF-GHNFSYLKSA-N 336.431 4.872 0 1 EJAF Cc1cccc(OCc2nc3ccc(OC(F)(F)F)cc3[nH]2)c1C 587563720 HRUGLPURLRCYAF-UHFFFAOYSA-N 336.313 4.657 0 1 EJAF CC1(C)CCCC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587604129 RFXFGDUARXJMRI-UWJYYQICSA-N 338.403 4.693 0 1 EJAF FC(F)(F)c1ccc2c(Nc3ccc(C(F)(F)F)nc3)n[nH]c2c1 1772641879 FAGRRVNXXNCAMI-UHFFFAOYSA-N 346.234 4.739 0 1 EJAF CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)C(C)=CC(=O)O 2356392484 DDLQRKHFZGOPPI-UHFFFAOYSA-N 334.456 4.980 0 1 EJAF Clc1ccc(-c2nc(-c3ccc(Cl)cc3)c3[nH]cnc3n2)cc1 13686507 WDBFJNSPOHEOFN-UHFFFAOYSA-N 341.201 4.994 0 1 EJAF in-vivo Cc1cc(-c2c(F)cc3c(=O)cc(C)n(C4CC4)c3c2F)cc(C)n1 13832977 KJHSDGIRRSQGCB-UHFFFAOYSA-N 340.373 4.602 0 1 EJAF CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(OCC(=O)OC)cc1 27562644 YNBAVEBGSCXBLO-UXHICEINSA-N 342.435 4.631 0 1 EJAF O=C(O)CCc1ccc(OCc2cccc(-c3ccccc3)c2)cc1 59714810 MGJFEYSWQNHPIL-UHFFFAOYSA-N 332.399 4.950 0 1 EJAF CC(=O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)cc2)c1 95580329 PFCWNBTUBOOYDC-UHFFFAOYSA-N 330.815 4.599 0 1 EJAF CC[C@@H]1CNc2cc3oc(=O)cc(C(F)(F)F)c3cc2[C@H]1CC 100827298 ABMNASWKARFNAA-ZJUUUORDSA-N 325.330 4.757 0 1 EJAF Cc1cn(-c2ccc(Cl)cc2[C@H](N)c2ccccc2Cl)c(C)n1 147515633 WPTIWIXPMCSYMB-GOSISDBHSA-N 346.261 4.844 0 1 EJAF CCO[C@@H]1OC[C@@]23CCC[C@]1(C)[C@H]2CC[C@@]12C[C@@H](CC[C@H]13)[C@](C)(O)C2 197446747 UOLUQSRSSLEMQA-FVJWFDNUSA-N 348.527 4.523 0 1 EJAF COC(=O)C[C@H](C)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(CO)=CCC[C@@H]21 238751901 KSEUGVMTHDTTFW-UNWOCNEZSA-N 336.516 4.737 0 1 EJAF COc1ccc(C=O)c2cc(-c3nc4cc5ccccc5cc4[nH]3)oc12 586903722 LWYSXKBJICBRLE-UHFFFAOYSA-N 342.354 4.950 0 1 EJAF CC[C@H]1OCCC[C@@H]1c1nc2cccc(OCc3ccccc3)c2[nH]1 586910587 IQTYHMLUBBBNOJ-FUHWJXTLSA-N 336.435 4.815 0 1 EJAF C[C@@H]1CCC[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587352702 NLQLVNKYCQINNZ-YIILKADPSA-N 340.394 4.839 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(C3CCC3)c1F)O2 587386147 SJRZZKGDJRANRK-NRFANRHFSA-N 339.410 4.864 0 1 EJAF O=C1C[C@H](c2csc(C3CC3)n2)Oc2c1ccc1c2CCCC1 587536147 SDQMSPPXAAAJAP-QGZVFWFLSA-N 325.433 4.606 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](CC(C)C)(c2cccnc2)N1 962940371 AMLOKTBTXXEMJV-JTSKRJEESA-N 333.479 4.777 0 1 EJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@H]2c1ccc(-c2ccccc2)nc1 963101171 JNUUPXZHNSPUFR-REWPJTCUSA-N 344.433 4.998 0 1 EJAF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2[C@H](O)C2=CCC[C@@H](C)[C@@]21C 2356616089 RUTBRDYVITUIHO-WGYMDGOUSA-N 330.424 4.548 0 1 EJAF c1ccc(-c2cnc(Nc3cc(CN4CCCC4)ccn3)s2)cc1 13586289 JBIXJDQVQFSQHB-UHFFFAOYSA-N 336.464 4.545 0 1 EJAF CC(C)(C)c1cccc(COCC2(c3ccccc3)CCNCC2)c1 13781985 PBPFNJZSYGEZNI-UHFFFAOYSA-N 337.507 4.822 0 1 EJAF CC(C)OC(=O)Cc1nc(-c2ccc(F)cc2)oc1-c1ccsc1 27086300 VZLYYHUHZFADSP-UHFFFAOYSA-N 345.395 4.703 0 1 EJAF Cc1c(CC(C)C)c2ccc(Cl)cc2n1-c1nc(C(=O)O)cs1 29044354 IYQKHBOWQLXOOV-UHFFFAOYSA-N 348.855 4.946 0 1 EJAF CCCC/C=C\CCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O 34430011 STBFZRMOGBUGJO-XGKTYTASSA-N 339.520 4.920 0 1 EJAF Oc1cc(O)cc(/C=C/c2ccc(/C=C/c3cc(O)cc(O)c3)cc2)c1 64526980 GASKVVOPEOTUDE-KQQUZDAGSA-N 346.382 4.850 0 1 EJAF O=C1Oc2ccc3ccccc3c2C[C@@H]1C(=O)c1cc2ccccc2o1 72170775 KTYSMRLYDKCRIY-QGZVFWFLSA-N 342.350 4.547 0 1 EJAF CN(Cc1coc(-c2ccc(O)cc2)n1)Cc1cccc2ccccc12 72182158 QMOMWEMWVODQDA-UHFFFAOYSA-N 344.414 4.832 0 1 EJAF COc1ccc(-c2ccc(C(=O)O)cc2)cc1O[C@H]1C[C@H]2CC[C@H]1C2 100762192 WONHLGXBIZZDTI-IXDGSTSKSA-N 338.403 4.628 0 1 EJAF COc1ccc2c(c1)CCN[C@H]2c1sc2ccccc2c1Cl 144691266 WJZFWSWGBCXZHY-QGZVFWFLSA-N 329.852 4.798 0 1 EJAF Cc1ccsc1[C@@H]1C[C@H]2Cc3cc(OC(F)(F)F)ccc3N1O2 169551375 KSNWTVHARKGTES-OCCSQVGLSA-N 341.354 4.763 0 1 EJAF Oc1ccccc1-c1cc(-c2ccccn2)cc(-c2ccccc2O)n1 473133722 CECOZPIUIASVQI-UHFFFAOYSA-N 340.382 4.889 0 1 EJAF Cc1ccc2c3c(c4c(nc13)[C@H](O)CCCCC4)-c1ccccc1C2=O 587102212 TXYPRBDMIMGBQL-GOSISDBHSA-N 343.426 4.905 0 1 EJAF F[C@H]1C[C@@H](OCc2ccccc2)Cc2c1nc1cccc3c1c2CC3 587210308 NUSYADCZTXOGMO-LPHOPBHVSA-N 333.406 4.876 0 1 EJAF CCOc1cc(-c2nc3cccc(Br)c3[nH]2)ccc1C 587777836 FQXITXXRWSQIDD-UHFFFAOYSA-N 331.213 4.700 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC2CCCC2)N1 587815585 NVLPSRUUVUKXKD-GTNSWQLSSA-N 340.280 4.918 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@]12CCCC[C@@H]2N(CC)CC 963241730 NSKKSGSFLPPOAY-COPCDDAFSA-N 328.544 4.823 0 1 EJAF COC(=O)C(C)(C)Oc1ccc(-c2cc(=S)ss2)cc1 1857534668 DOBXPFHRMAGPJE-UHFFFAOYSA-N 326.464 4.536 0 1 EJAF CCCCc1ccc(-c2nc(C)c(-c3c[nH]c(=N)s3)s2)cc1 1857629709 MRAJLNLIHUHMAR-UHFFFAOYSA-N 329.494 4.997 0 1 EJAF Nc1ccc(-c2cc3c(NCc4ccccc4)ncnc3s2)cc1 1857654153 ZKWPSDYAULOVRY-UHFFFAOYSA-N 332.432 4.553 0 1 EJAF CC(=O)O[C@@H]1C[C@]2(O)[C@H]([C@@H]1C)[C@@H]1[C@@H](C(C)=CCC=C(C)C)CC[C@]12C 2356499250 ZNJDCCUAPAUYLJ-FJDIGMSWSA-N 346.511 4.654 0 1 EJAF CC(=CC(=O)O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@H]2CC[C@H]1C 2356550150 LRMPBLZFXZGSEB-VTCANLHHSA-N 334.456 4.661 0 1 EJAF COc1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1 13726558 QCJRSGYLZFVONZ-UHFFFAOYSA-N 326.436 4.864 0 1 EJAF O=C1Nc2ccccc2C(C2CCCCC2)=N[C@H]1Cc1ccccc1 66074770 MUYFDEYIZAMHQJ-FQEVSTJZSA-N 332.447 4.619 0 1 EJAF COc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1C 73224556 YILTYDZCYUZJTE-UHFFFAOYSA-N 325.195 4.954 0 1 EJAF C1=C\COc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1 96903341 WVCWTIZSQNCNBU-IWQZZHSRSA-N 345.402 4.605 0 1 EJAF CCc1ccc([C@H](O[C@@H]2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)cc1 103270935 UMUSLRLIVUOUJJ-WZYRSQIMSA-N 335.491 4.980 0 1 EJAF CCCCC[C@H](O)CC[C@H]1c2cc([nH]n2)[C@@H]1C/C=C\CCCC(=O)O 169692138 FGQIMKRBQPYKDG-NPQWLNPFSA-N 348.487 4.513 0 1 EJAF O=C(Nc1cnccn1)c1cccc(-c2ccc3ccccc3c2)c1 299839214 RYRANLYNSWIUQP-UHFFFAOYSA-N 325.371 4.549 0 1 EJAF Fc1cc2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2cc1F 587073782 MWOJDJLMGSBQRZ-QGZVFWFLSA-N 347.796 4.832 0 1 EJAF N[C@@H](Cc1nc2ccc3ncccc3c2[nH]1)c1cccc2ccccc12 587258578 NZAQSRFVERFHIF-SFHVURJKSA-N 338.414 4.507 0 1 EJAF C[C@]1(c2ccnc(C(F)F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587505402 KRUSYUIQZYABLC-HXUWFJFHSA-N 343.373 4.779 0 1 EJAF CC(C)c1cnc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1 587534877 FOPAUYLUMQMBSG-INIZCTEOSA-N 327.449 4.852 0 1 EJAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1-c1cccc(F)c1 587622947 VBMSLWMLCRIWEJ-UHFFFAOYSA-N 344.187 4.921 0 1 EJAF C[C@H]1CC(C)(C)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587824096 UDGVOJAPADYLIP-WVQJBOLRSA-N 340.280 4.774 0 1 EJAF COc1ccc([C@@H](c2ccccc2)c2nc3ccc(Cl)nc3[nH]2)cc1 587933880 YEJLBTZPIOVKOL-GOSISDBHSA-N 349.821 4.800 0 1 EJAF CCCCc1ccc(-n2c(O)c(C)c(C)c2O)c(Br)c1 587935041 APOKDRAKPDOVCK-UHFFFAOYSA-N 338.245 4.610 0 1 EJAF COc1ccc(OC)n1-c1cc(OC(C)C)c(Cl)cc1Cl 587943072 KNPULCXMROFOMD-UHFFFAOYSA-N 330.211 4.589 0 1 EJAF Cc1ccc(C(=O)CCCCCc2ccc(C3=NCCO3)cc2)s1 1857573872 BCTWUCRACMSKAI-UHFFFAOYSA-N 341.476 4.819 0 1 EJAF COc1ccc([C@H](O)c2nc(-c3ccc(Cl)cc3)cs2)cc1 61905522 GRWHVZCCEMOQFG-INIZCTEOSA-N 331.824 4.554 0 3 EJAF Cc1ccc([C@H]2C[C@H](c3ccc(C(C)C)cc3)n3ncnc3N2)cc1 2472006 DVVKEDUMNKHGCG-WOJBJXKFSA-N 332.451 4.856 0 1 EJAF C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C 13587858 CXRQHQNWKUCILD-GHKGYAFRSA-N 347.587 4.956 0 1 EJAF biogenic C[C@H](C(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C 13783839 NPBNRBWMDNZEBN-LTBOARLUSA-N 346.511 4.647 0 1 EJAF COc1ccc([C@@H]2CC(c3cccc4ccccc34)=NN2C(C)=O)cc1 66097925 YUTPRLHWKSXVGY-QFIPXVFZSA-N 344.414 4.546 0 1 EJAF Clc1cccc(CO[C@H](CCn2ccnc2)c2cccs2)c1 71296692 RPHWZDAOUBPJRH-MRXNPFEDSA-N 332.856 4.946 0 1 EJAF COc1cccc(Nc2nccc3[nH]c(-c4ccccc4OC)cc23)c1 74387076 HYTOAWSPPIQWLR-UHFFFAOYSA-N 345.402 4.991 0 1 EJAF CC(C)(C)c1ccc(-n2c(-c3ccncc3)nc3cccnc32)cc1 95577943 YBFVOEAXCSUTQE-UHFFFAOYSA-N 328.419 4.780 0 1 EJAF COc1ccc(-c2cc(=O)c3c(C)c(Cl)c(C)cc3o2)cc1OC 96927863 GMUPMAVHGWORJO-UHFFFAOYSA-N 344.794 4.747 0 1 EJAF COc1ccc(-c2nc(/C=C3\C(C)=Nc4ccccc43)c(O)o2)cc1 101886458 QLECYKQCKALBFV-LFIBNONCSA-N 332.359 4.702 0 1 EJAF CC(C)Cc1ccc([C@H](C)C(=O)OCCCc2cccnc2)cc1 103282081 WMMFROBWCNGSLE-KRWDZBQOSA-N 325.452 4.560 0 1 EJAF CC[C@]1(C(=O)N[C@@H](C)c2cc(Cl)cs2)[C@H](C)C1(Cl)Cl 103295279 IGNIAVOVZBPQHM-YVZVNANGSA-N 340.703 4.799 0 1 EJAF Cc1ccc(Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)nc1 587108277 YOOCLRWVEQDNBE-UHFFFAOYSA-N 336.394 4.740 0 1 EJAF FC(F)(F)c1cncc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c1 587115714 XZJUTZDFAFGBDE-UHFFFAOYSA-N 332.112 4.951 0 1 EJAF Cc1cncc2nc(-c3sc(-c4ccccc4)nc3C(F)F)[nH]c12 587127846 BXSMZXJOAROOPG-UHFFFAOYSA-N 342.374 4.994 0 1 EJAF CCC[C@H](O)c1nc2cccc3c2c(c1CC)-c1ccccc1C3=O 587206740 MEEMBLBTLVAROX-SFHVURJKSA-N 331.415 4.842 0 1 EJAF O=C(c1ccc(CN2CCCC2)o1)c1coc2ccc(Cl)cc12 587278163 HQFHSBZMDCNUJO-UHFFFAOYSA-N 329.783 4.506 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CC)(C1CCC(OC)CC1)CC2=O 587479965 MPHDGWPRJHESDW-ZGDBYOLNSA-N 346.467 4.664 0 1 EJAF COc1ccc(F)cc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587506414 SEOALWCWNAAFGS-NRFANRHFSA-N 340.394 4.594 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCCCCC2)N1 587817509 LIOUSRSNKWKBGD-LLVKDONJSA-N 326.253 4.672 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C2=CC=CC=CC2)N1 587823532 PVPOGWQCVIYZGI-PIGZYNQJSA-N 334.232 4.606 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2ccc(Cl)c(C)c2[nH]1 587931205 RHRXBMKYNAVVDR-ORAYPTAESA-N 326.827 4.979 0 1 EJAF c1coc(CN2CCc3sccc3C23CCC2(CCCO2)CC3)c1 962700861 CKMKCUMSYBHOFB-UHFFFAOYSA-N 343.492 4.718 0 1 EJAF CC(C)[C@@H]1CCc2ccccc2[C@]12NCCc1cc(Cl)ccc12 963391083 POHKPTZBQYRJMV-GHTZIAJQSA-N 325.883 4.948 0 1 EJAF O=C(Nc1ccccc1)c1ccc(OC(F)F)c(OC2CCCC2)c1 1772570262 KSOSWKUDZGSWIX-UHFFFAOYSA-N 347.361 4.862 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2c1cc[nH]n1 1857622603 XUSSDKMAUSOQSK-CQHGLTIFSA-N 340.511 4.817 0 1 EJAF CC[C@@H](C)CNC(=O)C=CCCCCC=Cc1ccc2c(c1)OCO2 2356399310 RZUFSJCGGIKYGP-QGZVFWFLSA-N 343.467 4.707 0 1 EJAF C[C@H](CCC(=O)O)CC[C@@H]1[C@H](C)CC[C@@H]2C(C(=O)O)=CCC[C@]21C 2356630110 CMFYKIQKJDQLOW-NXDVGTENSA-N 336.472 4.741 0 1 EJAF COc1cc(O)c(Cc2ccc(O)cc2)c(/C=C/c2ccccc2O)c1 14504160 LXTLNSJMHYEVPX-CMDGGOBGSA-N 348.398 4.573 0 1 EJAF CC1=CC[C@H](C(C)C)[C@](C)(CCC(=O)O)[C@@H]1CC[C@@H](C)CC(=O)O 14509009 QKZYNFSEZUMMQT-OYRIPWCXSA-N 338.488 4.987 0 1 EJAF biogenic CC(C)/C=C1\C[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]2(C)[C@H]1O 28568496 NOFDRMUQQIVAPE-TVAMVAPGSA-N 326.480 4.802 0 1 EJAF in-vivo Clc1ccc(C2(c3nnc4n3CCCCCC4)CCCC2)cc1 29044971 BFZWVIYEQOFWDU-UHFFFAOYSA-N 329.875 4.908 0 1 EJAF CC(C)(C)c1ccc(N2C(=O)CC[C@@H]2CCCCCCC(=O)O)cc1 36486811 SLJMALBBLCTSGB-KRWDZBQOSA-N 345.483 4.905 0 1 EJAF O[C@H]1CCc2cccc(Nc3ncc(-c4ccc(Cl)cc4)o3)c2C1 53230085 TYICIIYZUHYVCH-HNNXBMFYSA-N 340.810 4.588 0 1 EJAF COc1ccc(-c2ccc3ncnc(NCc4cccs4)c3c2)cc1 64502303 RZWICVKPMKJLJR-UHFFFAOYSA-N 347.443 4.979 0 1 EJAF Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2C)c2ccccc2n1 71341764 JEHMIHISLRYEBX-UHFFFAOYSA-N 334.423 4.562 0 1 EJAF FC(F)(F)c1cccc(-c2nccc3[nH]nc(-c4cccnc4)c23)c1 74388580 ZVSJTSYYIXCVSA-UHFFFAOYSA-N 340.308 4.706 0 1 EJAF O=C(c1ccco1)c1cc2cc(Br)ccc2oc1=S 84669165 DCTIZYUUWJKABO-UHFFFAOYSA-N 335.178 4.749 0 1 EJAF N=C(Cc1ccc2[nH]cc(C3=CN4CCC3CC4)c2c1)c1cccs1 100637463 AKNDNTDMTGQUIQ-UHFFFAOYSA-N 347.487 4.906 0 1 EJAF Cc1ccc(Nc2cnc(N3CCCCCC3)c(C)c2)c(C(=O)O)c1 113898656 JULQTXJCIXPDKN-UHFFFAOYSA-N 339.439 4.521 0 1 EJAF O[C@@H](CCN(Cc1ccccc1)C1CC1)c1ccc2ccccc2c1 200627356 CHGMQBGHYUDACX-QHCPKHFHSA-N 331.459 4.928 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@](C)(O)C[C@H]21 256090901 KSGRDIFQZVURIF-GCKMJXCFSA-N 332.484 4.931 0 1 EJAF in-vitro Cc1nc(C2CC2)sc1-c1nc2ccc(Br)cc2[nH]1 587011199 DTCISZJZUJJNNU-UHFFFAOYSA-N 334.242 4.635 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](CSCc1ccccc1)CC2=O 587489091 ATZIQDSHEYDKJH-OAHLLOKOSA-N 342.460 4.612 0 1 EJAF CCC[C@]1([C@H](C)CC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600202 MYFQHZVPQNYEEY-CFCCAZDESA-N 340.419 4.939 0 1 EJAF Cc1cccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587604805 YVDBUYFLPKDAIC-DENIHFKCSA-N 346.382 4.578 0 1 EJAF CC[C@H](C)c1ccc2[nH]c(-c3ccn(C)n3)c(C(=O)C(F)(F)F)c2c1 587639819 DBOYGAVFFPNKPP-JTQLQIEISA-N 349.356 4.827 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(Cl)CCC2)N1 587702668 DWCPJRFXPUIICM-PSLIRLAXSA-N 344.655 4.624 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(Cl)CCC2)N1 587706192 PDHBGTCJMRPDBQ-BJOHPYRUSA-N 344.655 4.624 0 1 EJAF CCc1ccc(C(=O)CCc2nc3cc(Cl)c(Cl)nc3[nH]2)cc1 587955546 NABZIFNLIGEULM-UHFFFAOYSA-N 348.233 4.643 0 1 EJAF CSc1ccc([C@H]2SCC(=O)N2c2ccc(SC)cc2)cc1 1772606942 JONWYOPTQSTZHH-QGZVFWFLSA-N 347.530 4.909 0 1 EJAF Fc1cc(Cl)ccc1-c1ccc(Cn2nnc3ccccc32)cc1 1857594697 PKFPTJPWPAIQQY-UHFFFAOYSA-N 337.785 4.939 0 1 EJAF COc1cc(C(C)=O)c(O)c(CC=C(C)CCC=C(C)C)c1OC 2356284265 UQHXGCFIGHQRNK-UHFFFAOYSA-N 332.440 4.847 0 1 EJAF COc1cc(O)cc(C=Cc2ccccc2O)c1Cc1ccc(O)cc1 2356387718 FDXQWJHTVRSFQK-UHFFFAOYSA-N 348.398 4.573 0 1 EJAF CO[C@H]1OC(=O)[C@H](C)c2c([C@@]3(C)CCCC(C)(C)C3)ccc(C=O)c21 14588296 JPOSXCXBSAWZPA-XFPJRNFQSA-N 344.451 4.662 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@H](O)[C@@H](C)C[C@@H]21 26013544 CIVSDEYXXUHBPV-SVGFKBNWSA-N 332.484 4.787 0 1 EJAF O=C(Nc1nc(-c2ccccc2)c(-c2ccncc2)s1)c1ccco1 96927336 JYWRUTSZHRUZDL-UHFFFAOYSA-N 347.399 4.717 0 1 EJAF COc1cccc([C@]23CCCN(CCc4ccccc4)[C@@H](CC2)C3)c1 169297242 IFOCHSMKAYVGBL-JTHBVZDNSA-N 335.491 4.824 0 1 EJAF Cc1ccc(-c2cc(C(=O)Nc3ncco3)c3ccccc3n2)cc1C 169303041 DSDYXIKXXPBHHD-UHFFFAOYSA-N 343.386 4.759 0 1 EJAF CCC(=O)[C@@H]1[C@H](c2ccc(CC)c3ccccc23)C[C@H]2CC[C@H]1N2C 253682105 BFBVDOLDGWMJFI-BWWDHELJSA-N 335.491 4.948 0 1 EJAF CC(C)c1cc(OCCCN2CCCCC2)nc(-c2ccccc2)n1 299826077 YPSZEQBIEHOOET-UHFFFAOYSA-N 339.483 4.522 0 1 EJAF Cc1ccc2nc(-c3ccoc3COc3ccc(C=O)cc3)[nH]c2c1C 586901200 QZOYLQTZXZQONR-UHFFFAOYSA-N 346.386 4.831 0 1 EJAF Clc1cc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c2cn1 587193083 RWEGLWGPOMIIFT-UHFFFAOYSA-N 348.837 4.818 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(SC)cc1)CC2=O 587493939 UQZXMEWDFXFQGF-HXUWFJFHSA-N 342.460 4.947 0 1 EJAF O=C1C[C@@](c2cccnc2)(C2CCC2)Oc2c1ccc1c2CCCC1 587515733 PYBWDLZGBWVUFH-QFIPXVFZSA-N 333.431 4.621 0 1 EJAF Cc1ccc(-c2csc(Cc3cn4cccc(C)c4n3)n2)cc1C 587920728 LWPFYXMRTBTEOQ-UHFFFAOYSA-N 333.460 4.974 0 1 EJAF Fc1c(F)c(F)c2[nH]c(-c3ccc(OC4CCC4)cc3)nc2c1F 587951796 RNDOBYNTYKBNFW-UHFFFAOYSA-N 336.288 4.718 0 1 EJAF CCC[C@@H](c1nc2c(Cl)c(Br)cnc2[nH]1)C(C)C 587955054 JDUNYZVAYDNEDX-MRVPVSSYSA-N 330.657 4.914 0 1 EJAF O=C(O)c1cc2nc(/C=C/c3cccc4ccccc34)[nH]c2cc1F 587969466 UCLCROCLWVOOCP-CMDGGOBGSA-N 332.334 4.724 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1cnc(C(F)(F)F)nc1C 963234132 UVIXRUFZXRCNPJ-YVEFUNNKSA-N 349.400 4.550 0 1 EJAF Cc1cccc(-c2nn3c(c2-c2ccc(O)cc2)[C@@H](C)C(C)(C)C3)n1 1857767733 ZZIVQVAUEFGMNM-CQSZACIVSA-N 333.435 4.769 0 1 EJAF COc1ccc2c(Cc3ccc(F)cc3)ccc([C@H](C)C(=O)O)c2c1 26647435 NXHGWIZWCITRLY-ZDUSSCGKSA-N 338.378 4.766 0 1 EJAF Cc1ccc(OCc2ccccc2)c(/C=C2\SC(=S)N=C2O)c1 28386754 KDYOYTILEFCVGD-YBEGLDIGSA-N 341.457 4.903 0 1 EJAF FC(F)(F)c1nnc(-c2ccncc2)n1-c1ccc2ccccc2c1 71281887 GLJSXAABSWJMQO-UHFFFAOYSA-N 340.308 4.501 0 1 EJAF C[C@@H](Nc1ncnc2[nH]c(-c3ccccc3)cc12)c1ccc(F)cc1 73196910 DZDYJTGGGDWVDJ-CYBMUJFWSA-N 332.382 4.937 0 1 EJAF Cc1cc2c(c(C)c1Cl)C(=O)C[C@@H](c1ccc(N(C)C)cc1)O2 96927856 YMZLBCSDKFWZKO-INIZCTEOSA-N 329.827 4.729 0 1 EJAF Clc1cc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2c(Cl)n1 586887082 SQLYRRVTNOSSKO-GTNSWQLSSA-N 330.218 4.636 0 1 EJAF COc1cc(OC)c2[nH]c(-c3cccc(-c4ccc(O)cc4)c3)nc2c1 586898164 MTJXWBCRBFSJAK-UHFFFAOYSA-N 346.386 4.620 0 1 EJAF Fc1ccc2[nH]c(-c3cc(-c4cccc(Cl)c4)[nH]n3)nc2c1F 587067934 BLDMTBGPPJQLRR-UHFFFAOYSA-N 330.725 4.552 0 1 EJAF CCO[C@H]1CCc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587099937 YKZJLMIMHCCUHQ-KRWDZBQOSA-N 329.399 4.778 0 1 EJAF Fc1ccc(/C=C\c2nc3cc(Cl)c(F)c(F)c3[nH]2)c(F)c1 587147896 CNIWQAKIJHSDEL-RQOWECAXSA-N 326.680 4.943 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CC(C)C)(c1cccnc1)CC2=O 587491983 VMBSEJDHWGDQQM-OAQYLSRUSA-N 339.435 4.647 0 1 EJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1CC1CCCCC1 587603707 QYSLGVMLTPXMQM-RBUKOAKNSA-N 338.403 4.693 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@H]2C(C)(C)C)N1 587817713 AIXGPCVHAZKMIR-PGQWDYDZSA-N 340.280 4.774 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(-c3nnc(Cl)c4ccccc34)n1)O2 587873647 GBNHTMMFLYWGKL-UHFFFAOYSA-N 338.729 4.381 0 1 EJAF COc1ccc(/C=C/Cc2nc3ccc(SC)cc3[nH]2)c(OC)c1 587930807 VSCYZWGRUAKDPG-SNAWJCMRSA-N 340.448 4.558 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2cc(Cl)cc(C)c2[nH]1 587932163 UYRMOPSXSHGDNR-AUUYWEPGSA-N 326.827 4.979 0 1 EJAF O=C(CCCCCCc1ccccc1)c1n[nH]c(-c2ccccc2)n1 653749313 DFTRUYUEVDTQLP-UHFFFAOYSA-N 333.435 4.848 0 1 EJAF CCc1ccc([C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)s1 962701708 LMJDIFSZMAWDAA-DJJJIMSYSA-N 347.524 4.903 0 1 EJAF Cc1sc2c(c1C)CCN[C@H]2c1csc(-c2cccs2)n1 963015238 WQAMCDBKRNOQOF-AWEZNQCLSA-N 332.519 4.785 0 1 EJAF COC(=O)C1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=CCO 2356675400 UKHYAHGVSGTPMD-WAOWUJCRSA-N 334.500 4.657 0 1 EJAF CCCc1c(NC(=O)Nc2ccc(F)cc2)cnn1-c1ccccc1 82119 KSAULELCQFCLCA-UHFFFAOYSA-N 338.386 4.608 0 3 EJAF CSCSc1nc(O)c(C(C)C)c(Cc2cc(C)cc(C)c2)n1 2006243 LLRHMUNEFHEADF-UHFFFAOYSA-N 348.537 4.926 0 1 EJAF C[C@H](N)[C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@H]2CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C 26816160 UPCUEGBIBHCYRA-PHVYCXLXSA-N 347.587 4.990 0 1 EJAF C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)Nc1ccncc1 26942988 PMSIXJNBLBJFJA-WENABROOSA-N 340.426 4.563 0 1 EJAF Cc1ccc2c(c1)[C@H](C(=O)Nc1ccccc1)c1ccccc1CO2 27901105 OVPMCGUXQFSWHH-OAQYLSRUSA-N 329.399 4.658 0 1 EJAF C[C@H]1S[C@H](c2c(Cl)cccc2Cl)N(c2ccccn2)C1=O 45495537 XTAVLRWOPAIEDI-RFAUZJTJSA-N 339.247 4.556 0 1 EJAF COc1ccc([C@H](C)c2c(CCN(C)C)sc3ccccc23)cn1 49112561 BHMPPLVSPUZBNL-AWEZNQCLSA-N 340.492 4.561 0 1 EJAF C[C@@]12CCC[C@@](O)(C1)[C@@H]1C[C@@]3(C[C@@H](CO)CC34CCCC4)[C@@H]1CC2 85547616 QDWYFLGHBANMNH-TVASPAASSA-N 332.528 4.677 0 1 EJAF biogenic,in-vitro Cc1noc(C)c1-c1nccc(NCc2ccc(Cl)c(Cl)c2)n1 96922231 XSUBDLZKSPHEPS-UHFFFAOYSA-N 349.221 4.667 0 1 EJAF Clc1ccc(CSc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1 116896083 PVKOGXCJVYLCLA-UHFFFAOYSA-N 342.811 4.559 0 1 EJAF O[C@@H]1c2[nH]c3ccc(Cl)c(Cl)c3c2[C@@H](C(F)(F)F)C[C@@H]1F 261145058 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4.742 0 1 EJAF Cc1ccc(-c2cc([C@@H](O)C[C@H]3CCCCN3)c3ccccc3n2)cc1 169334802 LBYJCUPVTZVJIM-JPYJTQIMSA-N 346.474 4.776 0 1 EJAF CCOC(=O)c1sc(-c2ccncc2)nc1-c1ccccc1Cl 169338439 LDBPIDFLBJDYHI-UHFFFAOYSA-N 344.823 4.702 0 1 EJAF Clc1ccc(Br)cc1-c1nc2ccnc(Cl)c2[nH]1 586980605 YOQPMFYHCVXQLR-UHFFFAOYSA-N 343.011 4.694 0 1 EJAF CC[C@@H]1CCc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)C1 586989619 COQKSYAYGVASRR-GFCCVEGCSA-N 329.399 4.667 0 1 EJAF C[C@H]1CCc2sc(-c3nc4c(F)c(F)c(F)c(F)c4[nH]3)cc2C1 587033805 NHVBTPLJFNEXCQ-LURJTMIESA-N 340.345 4.973 0 1 EJAF CC(C)(C)c1ccc2[nH]c(-c3cccc(OCC(F)F)n3)nc2c1 587122550 FIUBBKZIHUHDBL-UHFFFAOYSA-N 331.366 4.566 0 1 EJAF CCCc1nc(-c2nc3cc(C)c(C)cc3[nH]2)nn1-c1ccccc1F 587155124 APNFHFGLUBXKMB-UHFFFAOYSA-N 349.413 4.519 0 1 EJAF CCC[C@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354170 NIWITRAIKOFNMK-PZJWPPBQSA-N 340.394 4.839 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1c[nH]c3cccc(C)c13)CC2=O 587481726 HGWLJNZEIFCBBX-IBGZPJMESA-N 335.403 4.841 0 1 EJAF 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O=C(Nc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1)C(F)(F)F 587210201 JJTLXCWBUQNINE-UHFFFAOYSA-N 342.320 4.501 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1ccc(-c4ccsc4)o1)[C@@H](C2)C3=O 587452403 MMLMHWSPAORHQG-ORAYPTAESA-N 338.384 4.505 0 1 EJAF Cc1sccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587843203 HHKFBCLPIVQAIT-ANRSDYALSA-N 340.261 4.582 0 1 EJAF COc1ccc([C@@H](O)[C@H](C)c2nc3cc4ccccc4cc3[nH]2)cc1 587935206 HDWZMDDHDQUAOE-RBZFPXEDSA-N 332.403 4.562 0 1 EJAF CC(C)Oc1ccc2nc(C3(c4ccccc4)CCC(=O)CC3)[nH]c2c1 587971125 UFMADQUMFQJVES-UHFFFAOYSA-N 348.446 4.779 0 1 EJAF c1ccc2c(c1)CCc1cc(Cn3cnc4ccccc43)ccc1N2 653818604 ITQWZIBFIONIHT-UHFFFAOYSA-N 325.415 4.927 0 1 EJAF CCCC(=O)Nc1ccc2c(c1)-c1cccc3c1[C@H](C2)N(CCC)CC3 1911576611 REMYZYRUNMOWHV-NRFANRHFSA-N 348.490 4.958 0 1 EJAF CC[C@H](C)C[C@@H](C)C=CCCC(=O)[C@H](Cc1ccc(O)cc1)N(C)C 2356699374 PZVTUXNAOUOZMP-WFXMLNOXSA-N 345.527 4.843 0 1 EJAF COC(=O)C1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC[C@H](C)CCO 2356708716 ZYBRUCDLWWKGIM-NWUWZPLHSA-N 336.516 4.737 0 1 EJAF Clc1cccc(Cl)c1Nc1nc2ccccc2n2cncc12 13441492 JNYLGLSHFBYKCT-UHFFFAOYSA-N 329.190 4.933 0 1 EJAF CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(Oc2cccc(O)c2)cc13 28232666 CNZAHVNPGAAICN-MDNUFGMLSA-N 349.474 4.873 0 1 EJAF CO[C@H]1C[C@@H](CC[C@@]2(C)[C@H](C)CC[C@@]3(C)C(CO)=CCC[C@H]23)CO1 85671048 QJWMWEZKMZTCAP-VTLVALNESA-N 336.516 4.547 0 1 EJAF Nc1ncc(-c2ccoc2)c2cc(-c3csc4cnccc34)oc12 96282228 DNUSNALEWBPUMU-UHFFFAOYSA-N 333.372 4.947 0 1 EJAF C[C@@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C 119161972 JTLSROXPDGCNQY-CITZPBHBSA-N 344.495 4.545 0 1 EJAF COC(=O)[C@@]1(C)CCC=C2[C@H]1CC[C@@H](C)[C@]2(C)CC/C(C)=C/CO 238779282 FHDUTQINHATKQO-YPWBYNQCSA-N 334.500 4.657 0 1 EJAF Cc1ccc2c(ccc3nc(-c4ccc5c(c4O)CCCC5)[nH]c32)n1 586897409 DJFKJCBFTGKWAX-UHFFFAOYSA-N 329.403 4.671 0 1 EJAF FC(F)(F)c1cc2nc(-c3ncsc3-c3ccccc3)[nH]c2cn1 587027691 GBBIYUCQYSBIJY-UHFFFAOYSA-N 346.337 4.767 0 1 EJAF CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cccc(F)c3[nH]2)c1 587051067 OLNLNWYMELCUAU-UHFFFAOYSA-N 331.778 4.617 0 1 EJAF C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)cnc2[nH]1 587068938 GOMRTHLHZLHPGQ-SECBINFHSA-N 334.206 4.641 0 1 EJAF Cc1cc2c(cn1)-c1nc3cccc4c3c(c1C2)-c1ccccc1C4=O 587108289 ZESVCJOUOLLOTE-UHFFFAOYSA-N 334.378 4.721 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1cc(C)c(Cl)cc1Cl)[C@@H](C2)C3=O 587419406 CYHWBPQGPKWSHP-KPZWWZAWSA-N 349.213 4.799 0 1 EJAF Cc1cc(Cl)cc2c(C3OCCO3)c(-c3cccc(F)c3)[nH]c12 587624991 XXVBEJBDUMTJKD-UHFFFAOYSA-N 331.774 4.981 0 1 EJAF CC(C)CC[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813910 QLKBNOSQGFARMY-MEDUHNTESA-N 328.269 4.774 0 1 EJAF CC(C)(Br)[C@H]1c2ccsc2CCN1Cc1ccco1 962714056 QAVKRTHOGQOYPE-CQSZACIVSA-N 340.286 4.614 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1c[nH]nc1-c1ccc(F)cc1 963256148 ANFBRWYRDDSANF-OYHNWAKOSA-N 349.453 4.962 0 1 EJAF COc1ccc(C(=O)c2cc3cc(C=O)cc(C(C)(C)C)c3o2)cc1 1857647976 JYTUWSIZWXDHPG-UHFFFAOYSA-N 336.387 4.782 0 1 EJAF CCN(CC)C(=O)OCc1c(-c2ccccc2)ncc2ccccc12 36388733 BMHXNPIXNYEZHS-UHFFFAOYSA-N 334.419 4.880 0 3 EJAF COc1ccccc1/C=C/c1nc(-c2cc(C)nc3ccccc23)no1 4694861 MOELAACRTBUYPH-VAWYXSNFSA-N 343.386 4.772 0 1 EJAF CN1[C@H]2CC[C@@H]1C(Cc1ccc(F)cc1)=C[C@@H]2Cc1ccc(F)cc1 28526000 ADKBZXRUBYJYPV-BULFRSBZSA-N 339.429 4.769 0 1 EJAF C[C@@H]1CCC[C@@H](C)N1CCCC(O)(c1ccccc1)c1ccccc1 29556723 QFRJAOXDPKHKQD-WOJBJXKFSA-N 337.507 4.966 0 1 EJAF O[C@@H]1CC2(N3CCCC3)C[C@H](c3ccccc3)C1[C@H](c1ccccc1)C2 40576652 IGMABIWVOAZCKV-PAZWHPHWSA-N 347.502 4.563 0 1 EJAF CCCCn1c(NC(=O)c2cccc(Cl)c2)nc2ccccc21 40763005 ZWBOCVDGWJCVDY-UHFFFAOYSA-N 327.815 4.742 0 1 EJAF CN(C)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12 45357215 PRRMKWNZFCCXBW-UHFFFAOYSA-N 325.843 4.562 0 1 EJAF CCCn1cc(C(=O)O)c(=O)c2cc(-c3cc4ccccc4o3)ccc21 84710574 VJYSTHMQRSZZKY-UHFFFAOYSA-N 347.370 4.523 0 1 EJAF O[C@H](c1cc(-c2ccccc2)nc(-c2ccccc2)c1)[C@@H]1CCCCN1 169330427 GRABOXNVJQVTDN-NZQKXSOJSA-N 344.458 4.591 0 1 EJAF Cc1ccc(C)c2[nH]c(-c3nc(Br)ccc3Cl)nc12 587005420 VQFRSDDKBOTIRF-UHFFFAOYSA-N 336.620 4.658 0 1 EJAF C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4ccncc4[nH]3)c21 587030468 FCGMRGPFJSJESA-GFCCVEGCSA-N 334.448 4.917 0 1 EJAF Clc1ncc(-c2nc3ccc(Sc4ccccc4)cc3[nH]2)cn1 587084570 COXYPOYDIZZTKI-UHFFFAOYSA-N 338.823 4.825 0 1 EJAF CCc1c(C(=O)O)nc2c(oc3ccccc32)c1-c1cccc(OC)c1 587367443 QNGOMOPWHRIYAF-UHFFFAOYSA-N 347.370 4.917 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(Cl)c(C)cc1F)O2 587381833 LXTWXXAGAPXBKE-GOSISDBHSA-N 333.790 4.559 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(F)cc1)(C(C)(C)C)O2 587384817 PIMWJAZSGANJGG-FQEVSTJZSA-N 327.399 4.623 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c[nH]c3c1ccc1ccccc13)O2 587395305 ASLLUBMPZOALRR-HXUWFJFHSA-N 342.398 4.918 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cc(C)sc1C)(C(C)C)O2 587411723 UYVJTTNWIQXAIK-IBGZPJMESA-N 329.465 4.772 0 1 EJAF CC[C@@]1(C(C)(C)c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440079 AAMLRTXFDGLMSV-VGOFRKELSA-N 336.431 4.569 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc3ccccc3[nH]1)CC2=O 587480646 FLQBOAVGNPRDQM-OAQYLSRUSA-N 335.403 4.707 0 1 EJAF CSc1ccc2nc(COc3cccc(OCC(C)C)c3)[nH]c2c1 587565678 HYAWUYJZPQORFU-UHFFFAOYSA-N 342.464 4.899 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2CC[C@@H](C)C2)N1 587818866 GBMRWSNGQGTPER-INLINHOESA-N 326.253 4.600 0 1 EJAF Cc1sc2c(c1C)CCN[C@@]2(CCc1ccc(F)cc1)C1CC1 963029324 RLQACLQCRXHLNS-FQEVSTJZSA-N 329.484 4.888 0 1 EJAF COc1ccc([C@@](C)(O)c2nc(-c3ccc(C)c(C)c3)cs2)cc1 61897648 AWEXKPOKFPAEMS-HXUWFJFHSA-N 339.460 4.691 0 3 EJAF O=C1c2ccccc2CCC[C@H]1CN1CCC(Cc2ccccc2)CC1 13607238 ZGDALBOHMZZJLL-QFIPXVFZSA-N 347.502 4.777 0 1 EJAF CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(OC[C@@H](C)O)cc1 27520649 DNQFCFDRPDPJFT-LPTQZCDUSA-N 328.452 4.839 0 1 EJAF c1ccc(-c2ccc(Oc3cc(NC[C@H]4CCCO4)ncn3)cc2)cc1 82067863 FSTOHYJOAJAXJY-LJQANCHMSA-N 347.418 4.527 0 1 EJAF CCCc1cc(Cc2cc(CCC)cc(OC)c2O)c(O)c(OC)c1 95639164 ZWZGXLKXKAPXMZ-UHFFFAOYSA-N 344.451 4.611 0 1 EJAF in-vitro CCCCCOc1ccccc1-c1cc(C(=O)NC2CCCC2)no1 96913497 OXXLHXHQPVNGIL-UHFFFAOYSA-N 342.439 4.583 0 1 EJAF CCC(CC)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F 103197808 JWXXAXNNZYOCMZ-UHFFFAOYSA-N 345.390 4.656 0 1 EJAF NCCc1cn(-c2ccc(Oc3ccccc3)cc2)c2ccccc12 146632756 OYBJMYYKHMIYPG-UHFFFAOYSA-N 328.415 4.924 0 1 EJAF FC(F)(F)Oc1ccc2[nH]nc(Nc3cccc(Cl)c3)c2c1 167904730 WAGHCIKISGKUDV-UHFFFAOYSA-N 327.693 4.859 0 1 EJAF O=C(c1c[nH]c2ccccc12)[C@@H](Nc1cccnc1)c1ccccc1 218298800 KPGFFCRUFMCLEZ-FQEVSTJZSA-N 327.387 4.599 0 1 EJAF Cc1c[nH]c(C)c1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586989686 PBCKMLRHELQLJT-UHFFFAOYSA-N 340.382 4.764 0 1 EJAF Fc1ccc(OCc2nc3ccc(SC(F)(F)F)cc3[nH]2)cc1 587169539 YSLRGXXWTIEFIX-UHFFFAOYSA-N 342.317 4.893 0 1 EJAF O=C1C[C@H](c2ccnc(C(F)(F)F)c2)Oc2c1ccc1c2CCCC1 587508298 ONDRLYSZQQBBNQ-MRXNPFEDSA-N 347.336 4.686 0 1 EJAF O=C1C[C@H](c2cc(O)ccc2Cl)Oc2c1ccc1c2CCCC1 587510745 ZXRHVCYCDGZUBC-GOSISDBHSA-N 328.795 4.631 0 1 EJAF C[C@@H]1CC[C@]2(C[C@H]1C)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587604041 QOQAUMFSDXIWET-PYYSJVIDSA-N 338.403 4.549 0 1 EJAF CC[C@@]1(CC(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587812849 LKVONEJBXBSUAC-ZBEGNZNMSA-N 328.269 4.774 0 1 EJAF O=C(O)CCCCCCCCCCCCc1nc2cccnc2[nH]1 587956838 CERPQZKOYPOFMV-UHFFFAOYSA-N 331.460 4.876 0 1 EJAF O=C1c2ccccc2-c2c1c(-c1cccc(F)c1)nc1cccnc21 653741267 WYBMMVXQMWUHSI-UHFFFAOYSA-N 326.330 4.647 0 1 EJAF COc1cccc(CCC2CCN(CCc3ccc(F)cc3)CC2)c1 653816964 HNQLKAJXAJKLNP-UHFFFAOYSA-N 341.470 4.722 0 1 EJAF COc1cc(N2CCCCC2)ccc1C(=O)[C@@H](C)c1ccccc1F 1857645735 AMRMHIWSDXURTK-HNNXBMFYSA-N 341.426 4.811 0 1 EJAF Clc1c[nH]c2cccc(OCCNCCCCc3ccccc3)c12 1903137 MYZONUPBZFDODL-UHFFFAOYSA-N 342.870 4.813 0 1 EJAF COC(=O)C1=CC=C[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCc1ccoc1 15155167 HOKLGVKZDXBQKC-CEDBRAGKSA-N 328.452 4.940 0 1 EJAF biogenic C[C@H](CNC(=O)C1CCC1)c1c(-c2ccccc2)n(C)c2ccccc12 36242991 BYIOPLBTHQLTCR-MRXNPFEDSA-N 346.474 4.865 0 1 EJAF COc1ccc(COc2ccc([C@@H](C=C(C)C)CC(=O)O)cc2)cc1 73195648 SDYLLWIGCOZGQN-SFHVURJKSA-N 340.419 4.799 0 1 EJAF CCCCC[C@H](O)c1nnc(Nc2ccc(F)c(Cl)c2)s1 82083451 YIDRJVHWOHLGOX-LBPRGKRZSA-N 329.828 4.688 0 1 EJAF Cc1ccc2c(c1)ncc1c(O)n(-c3csc(CC(C)C)c3)nc12 84638076 IIBXOGYNNCEVSZ-UHFFFAOYSA-N 337.448 4.848 0 1 EJAF CC[C@]1(C(=O)NC[C@@H](C)c2ccc(Cl)cc2)[C@@H](C)C1(Cl)Cl 103289885 CMVDAOILZOOFSU-UEKVPHQBSA-N 348.701 4.780 0 1 EJAF Cc1ccc([C@@H]2CC(c3ccccc3)=NN2c2nc(O)cs2)cc1 169726270 XZMGFGHEVBEPKS-KRWDZBQOSA-N 335.432 4.513 0 1 EJAF Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(F)nc2)c1 205419052 LNYYHMQBXMVARL-UHFFFAOYSA-N 348.303 4.749 0 1 EJAF Brc1cccc([C@H]2OCCc3c2[nH]c2ccccc32)c1 209390366 IDLXKIHFOOSASE-QGZVFWFLSA-N 328.209 4.593 0 1 EJAF CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)/C(C)=C/C(=O)O 238743869 DDLQRKHFZGOPPI-ABTLALLYSA-N 334.456 4.980 0 1 EJAF C=C/C(C)=C/C[C@@H]1C(CO)=C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@@]12C 238771456 PBJLZMRCFXSVIM-ZWQZXGDLSA-N 346.511 4.822 0 1 EJAF CCc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1CC 586879189 JLFBOHIAERTNGH-UHFFFAOYSA-N 330.229 4.512 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1c[nH]cc1CCC3 587107908 WQWUUBJQLUTUDO-UHFFFAOYSA-N 336.394 4.930 0 1 EJAF Fc1cccc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c12 587194943 ABMMGVHEAFPGQQ-UHFFFAOYSA-N 331.394 4.909 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1ccc(-c4ccccc4C)o1)[C@@H](C2)C3=O 587456903 YMOQKPZZVOXXCM-AOMKIAJQSA-N 346.382 4.752 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)([C@H]1CC3CCC1CC3)CC2=O 587489306 OMAMVZQXXSIHPA-GTWKLEFBSA-N 328.452 4.895 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cccc3ncccc13)CC2=O 587490027 OCWGKFYWWUGYCD-FQEVSTJZSA-N 333.387 4.599 0 1 EJAF C[C@@]1(c2cc(F)ccc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587506772 PGIRXIDBWMZDLO-FQEVSTJZSA-N 328.358 4.724 0 1 EJAF O=C1C[C@H](CSCc2ccccc2)Oc2c1ccc1c2CCCC1 587533702 UTTLDOZIWZPBLL-QGZVFWFLSA-N 338.472 4.833 0 1 EJAF CC1(C)Cc2occc2[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587534455 DTMYYMKXWTYGPT-QFIPXVFZSA-N 336.431 4.992 0 1 EJAF C=Cc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587602381 JSNKVRDXECOBFS-KNQAVFIVSA-N 344.366 4.738 0 1 EJAF COc1ccccc1-c1ccc(-c2nc3cc(C(=O)O)ccc3[nH]2)cc1 587933352 WPLLKOWKNGBHCM-UHFFFAOYSA-N 344.370 4.604 0 1 EJAF COc1ccc2cc([C@@H](C)c3nc4ccc(C(=O)O)cc4[nH]3)ccc2c1 587934017 FBFJDYREXUAIRX-GFCCVEGCSA-N 346.386 4.575 0 1 EJAF O=C(OCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(O)cc1 653829440 GSORHHFYHVMCMO-UHFFFAOYSA-N 345.354 4.557 0 1 EJAF Cc1ccc(F)cc1[C@@]1(C(F)(F)F)NCCc2ccc(F)c(C)c21 962373603 IKUCZSAEBBUCCJ-QGZVFWFLSA-N 341.323 4.533 0 1 EJAF c1ccc(-c2cccc3c2[C@@](Cc2ccccn2)(C2CC2)NCC3)cc1 962671117 RXVCEFLZFQJEEP-XMMPIXPASA-N 340.470 4.742 0 1 EJAF COc1ccc2c(c1)[C@](CCc1ccccc1)(C1CC1)N[C@H]1CC[C@H]21 962998276 UGYMSCKYDOIGEW-PUHATCMVSA-N 333.475 4.783 0 1 EJAF CC(C)=CCC/C(C)=C\CCC(C)=CCNCCCN(C)CCCN 1911570890 UCTFINAPMOZVOP-GNWIVLFOSA-N 349.607 4.666 0 1 EJAF C[C@H](C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356570564 NPBNRBWMDNZEBN-YQWVMSHESA-N 346.511 4.647 0 1 EJAF CCCN1C(=O)C[C@H](c2ccc(OC)cc2)Sc2ccccc21 253140 WVMFOUVEJLXUEA-GOSISDBHSA-N 327.449 4.675 0 1 EJAF CCCC(=O)c1ccc(O)c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)c1 26184934 VESGHDQXPIQTMZ-UHFFFAOYSA-N 348.324 4.937 0 1 EJAF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC=C2n1ccnc1 26400774 JBDFGDJIQMKOLL-MWGJNXKLSA-N 336.479 4.866 0 1 EJAF CC1(C)CC/C(=C/c2ccc(Cl)cc2)C[C@@]1(O)Cn1ccnc1 39422348 DMYSWZSVMPWRKX-JVCXIRSZSA-N 330.859 4.561 0 1 EJAF Cc1nnc(-c2ccc(OCc3cccc(Cl)c3)c(Cl)c2)o1 40845098 UTUIVMIGPAJXBR-UHFFFAOYSA-N 335.190 4.931 0 1 EJAF O[C@@H](c1ccc(OCc2ccc(Oc3cccnc3)cc2)cc1)C1CC1 66251395 LPAQCQGXTANPFB-JOCHJYFZSA-N 347.414 4.896 0 1 EJAF O=C(Nc1ccc(Cl)nc1)c1ccc(Oc2ccccc2)c(F)c1 84759175 HOQZTZKRHWEMOY-UHFFFAOYSA-N 342.757 4.919 0 1 EJAF O=C(Nc1ccc(Cl)cc1)[C@@H]1CCc2ccc3ccccc3c2O1 169348132 NBWWQUCHDXSAOD-SFHVURJKSA-N 337.806 4.826 0 1 EJAF Oc1ccc(-c2cc(-c3cccnc3)cc(-c3ccc(O)cc3)n2)cc1 473135232 MRAGRFCQCZDKJD-UHFFFAOYSA-N 340.382 4.889 0 1 EJAF CC(=O)c1ccc(-c2cccc(-c3nc4cncc(C)c4[nH]3)c2)cc1 586879163 FERGLEVOULCKLG-UHFFFAOYSA-N 327.387 4.803 0 1 EJAF Cc1cc(C)c2[nH]c(COc3ccc(Br)cc3C)nc2c1 586981455 PGSPEWIKALAHII-UHFFFAOYSA-N 345.240 4.830 0 1 EJAF COc1ccc2[nH]c(-c3ccncc3-c3ccc(Cl)cc3)nc2c1 587076787 OLDIOQBBDPXFSF-UHFFFAOYSA-N 335.794 4.954 0 1 EJAF Fc1cccc([C@H]2C[C@@H]2c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1F 587153286 XTJGUVRWXYNPDA-RQJHMYQMSA-N 342.242 4.669 0 1 EJAF CCCCc1ccc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587445828 OKSKPOBLPKAQCW-GCJKJVERSA-N 336.431 4.701 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc([C@@H](C)OC)cc1)CC2=O 587483368 QGNLRKDWXOEBOW-XCLFUZPHSA-N 340.419 4.759 0 1 EJAF O=C1C[C@@H](c2ccc(Br)o2)Oc2c1ccc1c2CCCC1 587498747 PYYBOGWQLPXCIJ-HNNXBMFYSA-N 347.208 4.627 0 1 EJAF Cc1nc2c(C)cccn2c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587515962 SCRYSZILLIXAJG-LJQANCHMSA-N 346.430 4.536 0 1 EJAF C[C@H](C(=O)O)c1c(-c2ccccc2F)[nH]c2ccc(F)c(Cl)c12 587629299 JEYSVVIRJGXCLH-QMMMGPOBSA-N 335.737 4.955 0 1 EJAF Cc1[nH]c2cccc(F)c2c1N1C(=O)c2ccccc2N/C1=C/Cl 587633102 RWDQUAJUNBJWMU-DHDCSXOGSA-N 341.773 4.725 0 1 EJAF COc1cccc(Cc2nc3cccc(OCc4ccccc4)c3[nH]2)c1 587932314 WNHNAQVVWBJKNW-UHFFFAOYSA-N 344.414 4.741 0 1 EJAF Fc1ccc(NC(=S)NCCC23CC4CC(CC(C4)C2)C3)cc1 1857750941 AVRJPCDWLCIQKO-UHFFFAOYSA-N 332.488 4.719 0 1 EJAF COc1c(C)c(C/C=C(\C)CCCCO)c(OC)c2ccccc12 1650818 URWWGLPWDXOMQN-NTCAYCPXSA-N 328.452 4.817 0 1 EJAF O=C1c2ccccc2-c2c1c1c(O)cccc1n2Cc1ccccc1 5934315 KBWYFFCXQKUBNZ-UHFFFAOYSA-N 325.367 4.607 0 1 EJAF CC(C)(CN)c1cc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)o1 38462704 XHSOPNWOYIBFQJ-UHFFFAOYSA-N 342.826 4.604 0 1 EJAF Clc1cc(Cl)cc(O[C@H](c2cccnc2)C2CCNCC2)c1 43062143 RMVVWYWHBYZSBH-KRWDZBQOSA-N 337.250 4.508 0 1 EJAF Oc1ccc([C@H]2C[C@@H](n3ccnc3)c3ccc4ccccc4c3O2)cc1 71295201 LMFAEPJNNLMYSN-NHCUHLMSSA-N 342.398 4.855 0 1 EJAF CCCCN(Cc1ccccc1)Cc1coc(-c2ccc(O)cc2)n1 72102848 XWXPSMCTWMBLDR-UHFFFAOYSA-N 336.435 4.850 0 1 EJAF O[C@@]1(C(F)(F)F)c2[nH]c3cc(Cl)c(Cl)cc3c2CC[C@@H]1F 118631124 KGYITEFEOAWUCU-CMPLNLGQSA-N 342.119 4.509 0 1 EJAF Brc1nccc2[nH]c(-c3ccc(C4CCC4)cc3)nc12 586880691 PNFHIIZSMOLEMJ-UHFFFAOYSA-N 328.213 4.655 0 1 EJAF c1cc(-c2ccsc2)cc(-c2nc3cc4c(cc3[nH]2)OCCO4)c1 587026230 BLMZBRQMNWQHMY-UHFFFAOYSA-N 334.400 4.730 0 1 EJAF Clc1ccc2nc(-c3cc(-n4cccc4)ccc3Cl)[nH]c2n1 587049348 HDCHHWNBSLSSJC-UHFFFAOYSA-N 329.190 4.722 0 1 EJAF Cc1ccc2c(ccc3nc([C@@H]4C[C@H]4c4cccc(F)c4F)[nH]c32)n1 587152406 MPZMFIONLJNYCA-UONOGXRCSA-N 335.357 4.969 0 1 EJAF Fc1cc(Cc2cc3c4c(cccc4n2)CC3)ccc1Br 587210033 BJYMHMYPWOXKKA-UHFFFAOYSA-N 342.211 4.826 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(SC(F)F)cc1)O2 587380818 BBTIOMAANYQRNC-GOSISDBHSA-N 349.402 4.773 0 1 EJAF CCOc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1C(C)C 587400237 PIKZVWPHUDSVTJ-FQEVSTJZSA-N 339.435 4.806 0 1 EJAF CC[C@@]1(c2ccc(O)c(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587507546 RDBNIZQLMZQUMW-NRFANRHFSA-N 340.394 4.681 0 1 EJAF O=C1C[C@H](c2scnc2C2CC2)Oc2c1ccc1c2CCCC1 587535610 MUVWGPZJWHNZTH-MRXNPFEDSA-N 325.433 4.606 0 1 EJAF Cc1cccc(OCc2nc3ccc(Br)c(F)c3[nH]2)c1C 587563445 DXKAETLTSUXMSU-UHFFFAOYSA-N 349.203 4.660 0 1 EJAF CCC(CC)C[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604038 UDTUUPGYKAZIMI-ROUUACIJSA-N 326.392 4.549 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@]12CCCCC[C@@H](C(=O)O)C2 963226809 HUNFRYZYSREGFA-HGHGUNKESA-N 329.484 4.594 0 1 EJAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@@H]2CCC[C@]21C 1772614492 FTLULZAZAZATSH-CLIKDFRBSA-N 334.544 4.777 0 1 EJAF Clc1ccc2nc(Cc3nnc(-c4ccccc4Cl)o3)[nH]c2c1 1772635820 YCOVCAZFTSJSEX-UHFFFAOYSA-N 345.189 4.511 0 1 EJAF CCc1ccc([C@H](O)c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)cc1 61907298 MRRYNNPMFGTIES-KRWDZBQOSA-N 346.352 4.740 0 3 EJAF CNc1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1 26941314 YYTAMSBBXWZFEM-UHFFFAOYSA-N 325.452 4.897 0 1 EJAF c1ccc(Cn2cncc2CNc2cccc(-c3cccnc3)c2)cc1 40972738 STCXJERQZMKHQU-UHFFFAOYSA-N 340.430 4.606 0 1 EJAF Cc1cccc(-c2nc(CNCc3ccc(C(F)(F)F)cc3)co2)c1 72182791 BSSSJMAHJAYRBW-UHFFFAOYSA-N 346.352 4.959 0 1 EJAF C1=CCN(c2cc(Oc3ccc4oc5ccccc5c4c3)ncn2)CC1 82067814 NLOJKGJBXVYDSF-UHFFFAOYSA-N 343.386 4.935 0 1 EJAF Cc1ccc([C@@](CCCN)(c2ccccc2)c2cccc(O)c2)cc1 95582778 VDEGJKPYKDBHRB-HSZRJFAPSA-N 331.459 4.774 0 1 EJAF COC(=O)c1cc2c(o1)c1ccccc1n2Cc1ccc(Cl)cc1 96917742 YKATWOWEMSKSKU-UHFFFAOYSA-N 339.778 4.876 0 1 EJAF CCC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCO)c3[C@@H](C1)C2 101279813 SYDCSACHOOPYMT-KBPBESRZSA-N 342.870 4.679 0 1 EJAF c1ccc2c(NCCCN3CCCCC3)cc(-c3ccncc3)nc2c1 208043397 YMOKBFTWLUEZTN-UHFFFAOYSA-N 346.478 4.585 0 1 EJAF O=C(c1c[nH]c2ccccc12)[C@H](Nc1cccnc1)c1ccccc1 218298846 KPGFFCRUFMCLEZ-HXUWFJFHSA-N 327.387 4.599 0 1 EJAF COc1cc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c2cc1C 587061299 USEFKAGOMQNNQY-UHFFFAOYSA-N 339.782 4.855 0 1 EJAF Cc1ccc2c3c(cc([C@H]4CCCCN4)nc13)-c1ccccc1C2=O 587098264 WLXAMWVYDZNCAC-GOSISDBHSA-N 328.415 4.569 0 1 EJAF COc1c(F)ccc(F)c1-c1nc2ccc(C(F)(F)F)cc2[nH]1 587132619 FXBXIPYEECBJOL-UHFFFAOYSA-N 328.240 4.536 0 1 EJAF CNc1cccc(-c2cccc(-c3nc4cc(Cl)cnc4[nH]3)c2)c1 587234171 CTDTWJFNNFKXEM-UHFFFAOYSA-N 334.810 4.987 0 1 EJAF CC[C@@]1(c2cccc(Cl)c2F)CC(=O)c2cc(C)cc(N)c2O1 587385107 LXVAIPPHTQQXOU-SFHVURJKSA-N 333.790 4.640 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OCCC(C)C)cc1)O2 587402497 YLTBRWFZEXVPIK-HXUWFJFHSA-N 339.435 4.709 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCc3cc4ccccc4cc31)O2 587409477 VLAYGRQMYSTKSE-JOCHJYFZSA-N 329.399 4.537 0 1 EJAF CC(C)CC[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813031 MOXPALYGQTVPEN-ZBEGNZNMSA-N 328.269 4.774 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2cc(Cl)cc(C)c2[nH]1 587932164 UYRMOPSXSHGDNR-IFXJQAMLSA-N 326.827 4.979 0 1 EJAF C[C@H](NC(=O)NCCCc1ccccc1)c1cccc2ccccc12 653833223 JMFWUUQVEXTFBF-KRWDZBQOSA-N 332.447 4.833 0 1 EJAF C[C@H]1C[C@@]2(C)[C@@H](CC[C@@]23CCC(=O)O3)[C@@H]2CCC3=CC(=O)CCC3=C12 13651588 AMOXBENLIHWCMJ-QJQVJSOYSA-N 340.463 4.514 0 1 EJAF COc1cccc2c1nc(Nc1c(C)cccc1Cl)c1cncn12 13860301 QTRDKJFLSGZSRA-UHFFFAOYSA-N 338.798 4.597 0 1 EJAF F[C@@H]1CCNC[C@H]1c1c(-c2ccccc2)[nH]c2c(Cl)cccc12 13862741 BTWSXWRYWXPDBK-GDBMZVCRSA-N 328.818 4.903 0 1 EJAF CCCCCOCC[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 26403315 FPOXAAIVOYSOPE-PWTZEBEDSA-N 338.488 4.578 0 1 EJAF CCSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccccc2)O1 49111957 BVUBEKFQTZZYPI-ZCNNSNEGSA-N 328.477 4.548 0 1 EJAF O[C@@](c1ccc(Cl)cc1)(c1cccnc1)c1c(F)cccc1Cl 72102683 JYHJEOMJPCRVGZ-SFHVURJKSA-N 348.204 4.812 0 1 EJAF C[C@]1(c2cccc(NCc3ccc(Cl)cc3)c2)CCSC(N)=N1 96174333 BXFOFZMIFLLOSW-GOSISDBHSA-N 345.899 4.619 0 1 EJAF O=C1NC[C@@H](c2ccc(Cl)c(Cl)c2)[C@@H]1c1ccccc1Cl 96929871 DARUNLRORREIKV-NHYWBVRUSA-N 340.637 4.644 0 1 EJAF CC(C)Cn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O 299822992 JDKWNHPOHQWVSN-UHFFFAOYSA-N 344.886 4.542 0 1 EJAF Clc1cc(Cl)c(Br)c(-c2nc3cccnc3[nH]2)c1 586974926 HDKYDCXJYOGIJV-UHFFFAOYSA-N 343.011 4.694 0 1 EJAF Fc1cc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c2c(F)c1F 587074595 ZXALENCCYQOMMZ-UHFFFAOYSA-N 336.744 4.908 0 1 EJAF Cc1cncc2nc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)[nH]c12 587095284 USXHNMXYEJNKEU-UHFFFAOYSA-N 345.246 4.971 0 1 EJAF COc1cccc(-c2c(CC(=O)O)c(C)nc3c2oc2ccccc23)c1 587366242 KFPHXNWNKXSZIV-UHFFFAOYSA-N 347.370 4.592 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1c[nH]c3cc(C)ccc13)CC2=O 587482572 JKUCKQPHJCCUPU-HXUWFJFHSA-N 335.403 4.841 0 1 EJAF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(F)c1F 587506846 QAJUYEHHTPFLHV-QGZVFWFLSA-N 344.357 4.559 0 1 EJAF CCOc1ccc(C)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587523541 KAJUVVJJAOROKK-NRFANRHFSA-N 336.431 4.979 0 1 EJAF CCC(C)(C)c1ccc(OCc2nc3cncc(Cl)c3[nH]2)cc1 587564401 KWJQHYZGUOCBTO-UHFFFAOYSA-N 329.831 4.878 0 1 EJAF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1Cn1cccn1 587628283 QWZSNXFRBBGOAX-UHFFFAOYSA-N 347.262 4.759 0 1 EJAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1 587784785 JGJJMMFIHGUBLS-QZTJIDSGSA-N 342.398 4.660 0 1 EJAF C[C@H]1[C@H](C)CCC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587818425 DCUHCECYCYNLFE-YXPOGWMNSA-N 340.280 4.774 0 1 EJAF Cc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C 587818512 IDZTUHXXACVLHJ-KZULUSFZSA-N 348.259 4.829 0 1 EJAF CSc1ccc(-c2csc(-c3ccc4nonc4c3)n2)cc1 587926232 WPGWKFNGJPCBCJ-UHFFFAOYSA-N 325.418 4.735 0 1 EJAF CCC(=C(c1ccc(N)cc1)c1ccc(N)cc1)c1ccc(N)cc1 1772648966 DZDVWKIKJBVZPF-UHFFFAOYSA-N 329.447 4.802 0 1 EJAF Cc1nc(-c2ccccc2)sc1[C@]1(C)CC(c2cccnc2)=NO1 15952278 VEQIKCTYQNFLHK-IBGZPJMESA-N 335.432 4.553 0 3 EJAF COc1c(O)c(C(C)C)c(O)c2c1[C@]1(C)CCCC(C)(C)[C@H]1CC2=O 14774464 DTHWSUAQUGVGLC-LRTDBIEQSA-N 346.467 4.900 0 1 EJAF biogenic CCN(CC)CCNc1ccnc2cc(SC(F)(F)F)ccc12 64559611 HWEFXFFZPSFMMG-UHFFFAOYSA-N 343.418 4.600 0 1 EJAF Cc1nc(-c2ccccn2)nc(SCCc2ccccc2)c1Cl 96271246 MYCTYVPWNJZLME-UHFFFAOYSA-N 341.867 4.835 0 1 EJAF CCCc1cc(-c2nc(-c3ccnc(OCC)c3)cs2)ccn1 299825779 FUCCBKSGPPIVBR-UHFFFAOYSA-N 325.437 4.618 0 1 EJAF COC(=O)c1cccc2[nH]c(-c3ccc(-c4ccc(C)o4)cc3)nc12 586903359 OWFCCLIZODOQEC-UHFFFAOYSA-N 332.359 4.585 0 1 EJAF CCO[C@H](C)c1nc(C)c(-c2nc3ccc4ncccc4c3[nH]2)s1 587014851 RSGIBCCCCGJXMY-LLVKDONJSA-N 338.436 4.641 0 1 EJAF Cc1cc2[nH]c([C@H](C)Cc3cccc(C(F)(F)F)c3)nc2c(C)n1 587111759 AWGYACVTRHBDSW-SNVBAGLBSA-N 333.357 4.940 0 1 EJAF COc1ccc2nc([C@H](C)Cc3cccc(C(F)(F)F)c3)[nH]c2c1 587113497 LEOJFIPTDFTTLJ-LLVKDONJSA-N 334.341 4.937 0 1 EJAF Fc1cc(Br)ccc1Cc1cc2c3c(cccc3n1)CC2 587210921 ZFTHJNNHCOIIQI-UHFFFAOYSA-N 342.211 4.826 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC1CC1)(c1ccc(Cl)cc1)O2 587376049 BXWXUSUANVJQLH-FQEVSTJZSA-N 341.838 4.891 0 1 EJAF O=C1C[C@@H](c2cc(Cl)c(O)cc2F)Oc2c1ccc1c2CCCC1 587502315 DFUPNHVPBVGZMZ-SFHVURJKSA-N 346.785 4.770 0 1 EJAF CC1=C[C@]2(C[C@@H](C)C1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587819021 UERKMEZCGUXHKJ-NVGCLXPQSA-N 338.264 4.694 0 1 EJAF CCC(CC)C[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587819767 NIWMBAXUTBZNES-MGPLVRAMSA-N 328.269 4.990 0 1 EJAF COc1ccc(C2(c3nc4ccc(OC)cc4[nH]3)CC3(CCC3)C2)cc1 587934849 GQWLKJQFCHNYKV-UHFFFAOYSA-N 348.446 4.830 0 1 EJAF CC(C)C[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1ccccc1 1857621358 CXNXVUFJOWJCJJ-HXUWFJFHSA-N 332.447 4.954 0 1 EJAF CCCCC(=C=C1CCCC[C@@H]1O)[C@@H]1CCCN1C(=O)OC(C)(C)C 1659693 XEUXNAJQZBXTMJ-IROOXBOJSA-N 349.515 4.963 0 1 EJAF C[C@H]1CC[C@@H]2C(=CCC[C@@]2(C)C(=O)O)[C@@]1(C)CC[C@@H](C)CC(=O)O 15266624 RGUIVLSKJWVPDX-SENONWEKSA-N 336.472 4.741 0 1 EJAF endogenous,in-man O=C(O)/C=C1\CCC[C@H](/C=C\[C@H](O)CCCCc2ccccc2)C1 27618140 RLDLTNJPMLRXPH-CBFRGRCRSA-N 328.452 4.518 0 1 EJAF CCCCC(=O)Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1 34800912 AJUVVGPOXGXRAI-UHFFFAOYSA-N 331.419 4.939 0 1 EJAF in-vivo Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C/c1csc2ccccc12 40872455 KAXVKSGLOHAOQW-NTUHNPAUSA-N 325.414 4.936 0 1 EJAF CO/C=C(C(=O)OC)\C(C)=C/C=C/c1cccc(OCC=C(C)C)c1 78199409 RIGZIGSLGOTINN-MSOZMUFPSA-N 342.435 4.694 0 1 EJAF CN(C(=O)c1cc2c(s1)-c1ccccc1OCC2)C1CCCCC1 95581504 RUHHXJQKGOCGPA-UHFFFAOYSA-N 341.476 4.755 0 1 EJAF CN(C)C(=O)c1ccc2c(c1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 100616181 PNIQDALMXTWOSU-DOWMQLCMSA-N 346.474 4.685 0 1 EJAF COc1cccc([C@H]2CC(=O)[C@H]3Sc4cc(F)ccc4N=C3C2)c1 169715473 BIYZSUOXHGMACH-BLVKFPJESA-N 341.407 4.528 0 1 EJAF CO[C@]1(C)C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 257588645 VYVVNCBNYVCVGC-KBONVHAXSA-N 334.500 4.889 0 1 EJAF endogenous,in-man C1=CCNc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC1 299814266 USIDNFXDNPBRBR-UHFFFAOYSA-N 344.418 4.638 0 1 EJAF Cc1cccc(-c2cc3c(cc2O)[C@@H](c2ccccc2)CN(C)CC3)c1 299828783 IRKUMRQQBHRFLD-HSZRJFAPSA-N 343.470 4.987 0 1 EJAF CCCN=c1[nH]cc(-c2ccncc2-c2ccccc2Cl)s1 473119830 MQTJEEKHACVRND-UHFFFAOYSA-N 329.856 4.769 0 1 EJAF Cc1c(Cl)ccc2nc(CCCC(=O)c3ccc(Cl)cn3)[nH]c12 587082951 ZHYHCLJIRMYPKP-UHFFFAOYSA-N 348.233 4.779 0 1 EJAF FC(F)(F)c1nc2ccc(-c3nc4ccc(Cl)cc4[nH]3)cc2[nH]1 587120522 MRBXLZIDWFBMHB-UHFFFAOYSA-N 336.704 4.778 0 1 EJAF CC1(C)CC[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587350127 HHSAJLALXKYMEU-RXVVDRJESA-N 340.394 4.839 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)CC1(CCC(C)(c3ccccc3)CC1)O2 587407365 IYXQIESGYFPWOI-UHFFFAOYSA-N 335.447 4.813 0 1 EJAF Cc1ccc([C@@]2(c3ccco3)CC(=O)c3cc(C)cc(N)c3O2)c(C)c1 587411494 JZBMMRIZWSVGOR-JOCHJYFZSA-N 347.414 4.696 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1cccc(Cl)c1)CC2=O 587461488 KIHXMOBUECCQIR-IBGZPJMESA-N 330.811 4.879 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccccc1S)CC2=O 587493517 RQGIEFHHTCEINE-LJQANCHMSA-N 328.433 4.514 0 1 EJAF Cc1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587822091 ZWTSUXMLLCWDQE-DIFFPNOSSA-N 334.232 4.520 0 1 EJAF Cc1sccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587842891 HAIGREKHGBBANI-AYVTZFPOSA-N 340.261 4.582 0 1 EJAF N[C@@H](N=O)c1ccc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c2c1 587960319 ADVDRFJJWPDCMR-NRFANRHFSA-N 342.402 4.544 0 1 EJAF Fc1ccc2c(c1)C[C@H]1CCCN1[C@H]2c1ccc(-c2ccccc2)nc1 963101167 JNUUPXZHNSPUFR-OFNKIYASSA-N 344.433 4.998 0 1 EJAF CC(C)Oc1ccc([C@]2(C)c3ccc(F)cc3C[C@@H]3CCCN32)cc1 963109681 PUVRJWZXKMWUAT-SIKLNZKXSA-N 339.454 4.897 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1csc(-c2cccnc2)n1 963229096 NCFWRZIUEITUTI-MGPUTAFESA-N 349.503 4.951 0 1 EJAF Cc1cccc([C@@H](O)c2nc(-c3ccc(C(F)(F)F)cc3)c[nH]2)c1C 61902872 LGADMSDCWHGXHO-QGZVFWFLSA-N 346.352 4.794 0 3 EJAF O=C(Nc1cccnc1)N1CCc2cc(-c3ccccc3)c(Cl)cc21 13779446 GWVLAKFPEOAVDR-UHFFFAOYSA-N 349.821 4.997 0 1 EJAF COc1ccc2cc(-c3ccc(F)cc3)ccc2c1Cn1ccnc1 28979145 XEMAQCNOHVQEJW-UHFFFAOYSA-N 332.378 4.899 0 1 EJAF CN(CCc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCCC1 29395476 WTZQFIVNYGCSCW-WOJBJXKFSA-N 342.552 4.783 0 1 EJAF COC(=O)c1cc2c([nH]c3ccccc32)c(-c2cccc(Cl)c2)n1 29396763 ZOZNIUOTAHIWCM-UHFFFAOYSA-N 336.778 4.823 0 1 EJAF COc1ccc(OC)c2cc3c(cc12)C(=O)c1occ2c1[C@@]3(C)CCC2 38230562 IPVMJHCYMXESQI-QFIPXVFZSA-N 348.398 4.637 0 1 EJAF biogenic COc1cc(C)ccc1OC(=O)[C@@H](C)c1ccc(CC(C)C)cc1 103282074 YKMMXXXNUBVDJY-INIZCTEOSA-N 326.436 4.911 0 1 EJAF COc1cc(/C=C\c2ccc(O)cc2O)cc(O)c1/C=C/C(C)C 238782386 OMXLSRYQOKVUAO-CXBDEZGUSA-N 326.392 4.652 0 1 EJAF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3c(C)cncc3[nH]2)cc1 586879283 GUGZURRNPYWPOF-UHFFFAOYSA-N 343.386 4.607 0 1 EJAF C[C@@H]1Cc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)[C@H](C)C1 586990225 ADJCYLACRTYSFV-NWDGAFQWSA-N 329.399 4.838 0 1 EJAF CC(=O)[C@@H]1CCCc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587100469 KZEWMUFMDLNHRA-AWEZNQCLSA-N 341.410 4.764 0 1 EJAF COc1ccc2nc([C@@H](C)Cc3cccc(C(F)(F)F)c3)[nH]c2c1 587113498 LEOJFIPTDFTTLJ-NSHDSACASA-N 334.341 4.937 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccccc3C)o1)O2 587407635 DGFGCKYPJCBQOZ-HXUWFJFHSA-N 333.387 4.852 0 1 EJAF O=C1C[C@@H](c2ccc(C(F)(F)F)cn2)Oc2c1ccc1c2CCCC1 587509959 UQOGMVIJEKPSSE-KRWDZBQOSA-N 347.336 4.686 0 1 EJAF CC(C)Cc1ncc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1 587534759 FGUBHUJFBOCXQI-QGZVFWFLSA-N 341.476 4.927 0 1 EJAF Cc1[nH]c2cc(F)ccc2c1C(=O)Nc1ccccc1Br 587632959 SQBINXHTOLDXPR-UHFFFAOYSA-N 347.187 4.630 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC23CCCC3)N1 587828255 OBJAQGOMBMREKA-APPDUMDISA-N 338.264 4.672 0 1 EJAF Fc1cc(F)c2c(c1)[C@]1(CC2)NCCc2c(Cl)cc(Cl)cc21 963117394 DWEDOARHGBDIFV-QGZVFWFLSA-N 340.200 4.607 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1cc(-c2ccccc2)[nH]n1 963235432 WMAICIYBYCTVAH-AOMKIAJQSA-N 331.463 4.823 0 1 EJAF Cc1ccncc1-c1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1 1240887868 WMVIFIIXQKFODX-UHFFFAOYSA-N 340.382 4.970 0 1 EJAF c1ccc(-c2nc3sccn3c2Nc2ccc3c(c2)OCCO3)cc1 3909861 QCWVWFXVJIQTGJ-UHFFFAOYSA-N 349.415 4.578 0 1 EJAF CC(C)=CCC[C@]1(C)C=Cc2c(O)c(C(=O)O)c(C)c(Cl)c2O1 13383018 SXTULWIZWVPSMR-GOSISDBHSA-N 336.815 4.963 0 1 EJAF biogenic Cc1cc(-n2c(-c3c(F)cccc3F)csc2=N)ccc1Cl 13443390 XOZRMOCCYGQSFS-UHFFFAOYSA-N 336.794 4.925 0 1 EJAF COc1ccc([C@@H](Cc2cccc(-n3cccc3)c2)n2ccnc2)cc1 28235284 AWBZDQSIRXGZNS-JOCHJYFZSA-N 343.430 4.515 0 1 EJAF CN(C)CCc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12 28884037 XWPMZUIJFHMQAM-UHFFFAOYSA-N 346.396 4.813 0 1 EJAF CCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1 66099040 QMNIWLSHBOAIRC-UHFFFAOYSA-N 338.451 4.777 0 1 EJAF O=C1NC[C@@H](c2cccc(Cl)c2)[C@@H]1c1ccc(Cl)c(Cl)c1 96929864 KVVQAOOISUGMSL-WFASDCNBSA-N 340.637 4.644 0 1 EJAF O=C(Nc1ccccc1C(F)(F)F)c1ccc2ccccc2c1O 96937850 KYGLWRZRODIGJC-UHFFFAOYSA-N 331.293 4.817 0 1 EJAF c1ccc(Cc2nc(-c3cnc(-c4ccccc4)nc3)cs2)cc1 118621795 FWCDHKUYKFWPDN-UHFFFAOYSA-N 329.428 4.858 0 1 EJAF Oc1cccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)no2)c1 299863654 LHLRSSQEXVEQRB-UHFFFAOYSA-N 330.343 4.902 0 1 EJAF CC1(C)COc2c(-c3nc4cccc(OC(F)(F)F)c4[nH]3)cccc21 586911942 MMQRNYJZNCLDNO-UHFFFAOYSA-N 348.324 4.799 0 1 EJAF Clc1ccc(Cl)c(-c2ccc(-c3nc4ncncc4[nH]3)o2)c1 587051665 RPFBIPPNZUTXQG-UHFFFAOYSA-N 331.162 4.587 0 1 EJAF O=C(O)c1cc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c2cc1F 587073822 LUCZSNDDJWLOMJ-UHFFFAOYSA-N 344.773 4.524 0 1 EJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3cc(C(F)(F)F)cnc3[nH]2)c1F 587153104 WBLAHFVCLOKNHG-UWVGGRQHSA-N 339.267 4.526 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(-c3ccccc3)ccc1O)O2 587405001 UDWUYPSSOUAKPL-NRFANRHFSA-N 345.398 4.656 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(C)ccc1F)CC2=O 587465829 HTWYCCBBSHBFJX-FQEVSTJZSA-N 328.383 4.673 0 1 EJAF COc1cc(C)ccc1OCc1nc2cc(Cl)c(Cl)cc2[nH]1 587563415 DGQMEEVIDUHPBP-UHFFFAOYSA-N 337.206 4.766 0 1 EJAF Cc1ccc(C(C)C)n1CC1CCN(Cc2ccc(F)cc2)CC1 587947249 UUJOGTFFIFNCBL-UHFFFAOYSA-N 328.475 4.971 0 1 EJAF COC(=O)c1ccc2nc(/C=C(\C)CCC=C(C)C)[nH]c2c1OC 587967419 JUBSHMFIRFBGDK-ACCUITESSA-N 328.412 4.508 0 1 EJAF CCO[C@H]1CCCc2nc(Nc3ccc4ccccc4n3)sc21 1857765955 URKFQLDCKMQWSE-HNNXBMFYSA-N 325.437 4.849 0 1 EJAF COc1c(C(C)C)cc2c(c1O)[C@]1(C)CCCC(C)(C)[C@@H]1[C@H](O)C2 13302630 NYUISWIGTHHXEG-JJXUHFIVSA-N 332.484 4.525 0 1 EJAF biogenic COc1cc2c(c(OC)c1C(C)C)CC[C@H]1C(C)(C)[C@H](O)CC[C@]21C 14410829 JIACKIXQFVBLBK-NJNPRVFISA-N 346.511 4.828 0 1 EJAF biogenic CCO[C@H](c1ccc(Cl)cc1)[C@@H](SC(C)(C)C)n1cnnc1 45364828 BNTABTHNDACXMC-HUUCEWRRSA-N 339.892 4.740 0 1 EJAF COc1cccc(-c2cc3c(Nc4cccc(O)c4)nccc3[nH]2)c1 74387092 GEOCYSLOSTYDFW-UHFFFAOYSA-N 331.375 4.688 0 1 EJAF CCN(C)c1ncc(-c2nc(C)c(C)s2)c(-c2ccccc2C)n1 82177756 QEDBZSWVPOAIBY-UHFFFAOYSA-N 338.480 4.648 0 1 EJAF COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)c(C)c2)c1 96285792 IBNFBUZURJLOIX-UHFFFAOYSA-N 349.386 4.754 0 1 EJAF COc1cc2cnc(C)c(Cc3cnc4ccccc4c3)c2cc1OC 205649193 NUSKWAYNYURRHD-UHFFFAOYSA-N 344.414 4.699 0 1 EJAF Fc1cc2[nH]c([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2cc1Br 586882763 BIMMYPACZRZCBU-YBIKONCISA-N 349.247 4.932 0 1 EJAF Cc1ccc(C)c2[nH]c(-c3ccccc3OCc3cscn3)nc12 587030018 YMRHKPFRELMWTN-UHFFFAOYSA-N 335.432 4.882 0 1 EJAF CCc1ccc2nc(-c3cnn(-c4ccc(Cl)cc4)c3C)[nH]c2c1 587075051 AFDUEMIBAXRQEQ-UHFFFAOYSA-N 336.826 4.940 0 1 EJAF Cc1cc(F)c2[nH]c(-c3cccnc3NCc3ccccc3)nc2c1 587230259 QPOFIDBIQQEBRU-UHFFFAOYSA-N 332.382 4.685 0 1 EJAF Cc1cc2[nH]c(-c3cccc(Nc4ccc(O)cc4)c3)nc2c(C)n1 587242197 ISCSGDFQUHVUMY-UHFFFAOYSA-N 330.391 4.691 0 1 EJAF CC1(C)CCC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587354661 OLRBPYFUYVBPTM-GHTZIAJQSA-N 340.394 4.839 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc3ccc(Cl)c(C)c3[nH]1)O2 587379370 UKIKAPUKMUEDDL-KRWDZBQOSA-N 340.810 4.727 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cccn1-c1ccccc1)CC2=O 587468969 CDOBNQDRRWQEBW-OAQYLSRUSA-N 347.414 4.842 0 1 EJAF COc1ccc2c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c[nH]c2c1 587526199 QDYOBFQYFWCCFB-NRFANRHFSA-N 347.414 4.762 0 1 EJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1C1CCCCCC1 587603899 QBZQJZNDKUKMNI-NQIIRXRSSA-N 338.403 4.693 0 1 EJAF C[C@H]1CCCC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587822388 KEMMMKZFEKUTIF-LYOVBCGYSA-N 326.253 4.528 0 1 EJAF COC(=O)c1cc2[nH]c(/C=C(/C)CCC=C(C)C)nc2cc1OC 587968078 OPMVRETVFWBAOH-LCYFTJDESA-N 328.412 4.508 0 1 EJAF Cc1c(Cl)ccc2nc(C3(c4ccccc4)CCC(=O)CC3)[nH]c12 587969911 BMHKCPBQKILZQC-UHFFFAOYSA-N 338.838 4.954 0 1 EJAF NC(=O)N1CCc2sccc2[C@]12CC[C@H](c1ccc(Cl)cc1)C2 962705887 HLUQTEYMXUGZBL-SCLBCKFNSA-N 346.883 4.501 0 1 EJAF CCCN1[C@H](c2ccccc2-n2ccnc2)c2ccccc2C[C@H]1C 963228693 MMSMTOUADSDDDI-VGSWGCGISA-N 331.463 4.618 0 1 EJAF c1cc(-c2nc3ccccc3[nH]2)cc(N2CCc3ccccc3C2)c1 1857567492 RLOMIXQJKYXQMQ-UHFFFAOYSA-N 325.415 4.793 0 1 EJAF CC(O)=CCC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@H](C)[C@]12C 2356426707 GTBPCZMOJPRRIW-MGFDPJTISA-N 346.423 4.663 0 1 EJAF COc1cccc(-c2n[nH]c3ccnc(-c4cccc(C(C)=O)c4)c23)c1 74388912 NCAMOHUFBOYNIF-UHFFFAOYSA-N 343.386 4.503 0 3 EJAF CN(C)C[C@H]1Cc2cccc3c2N(C1)c1cc(Cl)ccc1S3 27989847 FGCQNFBBJWXWOP-GFCCVEGCSA-N 330.884 4.677 0 1 EJAF O=C(c1ccc(OCc2ccc(Br)cc2)cc1)C1CC1 66251181 GZYLQHSTTUCXFT-UHFFFAOYSA-N 331.209 4.621 0 1 EJAF Cc1cccc([C@H](O[C@H]2C[C@@H]3CC[C@H](C2)N3C)c2ccc(F)cc2)c1 100834405 SGOBSDZEJZRANP-CIAFKFPVSA-N 339.454 4.865 0 1 EJAF O[C@H](CN1CCCCCC1)c1cccc2ccc(-c3ccccc3)nc12 169338626 QKLXUJMTJSMKQH-JOCHJYFZSA-N 346.474 4.811 0 1 EJAF Cc1c([C@H](C)c2c(F)cccc2Cl)nc(SC(C)C)[nH]c1=O 169352193 YZRRSDVUHWWGGO-SECBINFHSA-N 340.851 4.523 0 1 EJAF CC(C)(C)C1=NN(c2ccc(C(=O)O)cc2)[C@@H](c2cccc(F)c2)C1 203671507 MHOADJOXKDELGJ-QGZVFWFLSA-N 340.398 4.877 0 1 EJAF C[C@]12CC[C@@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)C(c3cc[nH]n3)=CC[C@H]12 253690850 NRHKVTYEWPUDKS-OLOCUOQDSA-N 338.495 4.727 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1c[nH]c4cc(C(C)C)ccc14)[C@@H](C2)C3=O 587438004 KLGDNYYIVUTBMH-AOMKIAJQSA-N 347.414 4.789 0 1 EJAF O=C1C[C@H](c2cnc(Cl)cc2Cl)Oc2c1ccc1c2CCCC1 587498417 IEVUIKVMCHPYEU-MRXNPFEDSA-N 348.229 4.974 0 1 EJAF O=C1C[C@@H](c2ncccc2C(F)(F)F)Oc2c1ccc1c2CCCC1 587503929 DHSDHWNEPIMDDP-INIZCTEOSA-N 347.336 4.686 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C2=CCCCC2)N1 587816151 UUSHVKVLKFYZAN-APPDUMDISA-N 338.264 4.838 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@@H]3C[C@@]32C)N1 587820555 AJZFWLCZPWHBJI-GGXARLRHSA-N 338.264 4.528 0 1 EJAF C[C@H]1[C@H](C)CCC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587823016 NZCVDBACDPGKJZ-YXPOGWMNSA-N 340.280 4.774 0 1 EJAF CSc1ccc(-c2csc(Cc3nc4ccccc4[nH]3)n2)cc1 587926340 XHKOAGPDJTXNTB-UHFFFAOYSA-N 337.473 4.999 0 1 EJAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2cc(Cl)c(Cl)nc2[nH]1 587929443 JUGZTBFBPWAEHP-QGHHPUGFSA-N 348.233 4.719 0 1 EJAF CCn1c(C)cc([C@@H]2c3ccsc3CCN2Cc2ccco2)c1C 962720288 ZTMFBAVOYCJSSH-FQEVSTJZSA-N 340.492 4.927 0 1 EJAF COc1cccc2cc3c(nc12)[C@]1(CC[C@H](c2ccccc2)C1)NCC3 963057222 MVNJUHBEYDZJPN-WMZHIEFXSA-N 344.458 4.552 0 1 EJAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]21CCCCCCC12CC2 963611155 QCOAJEJVYTXAJT-VFNWGFHPSA-N 329.484 4.568 0 1 EJAF COc1cc(CCc2ccc(Cl)c(Cl)c2)cc(OC)c1O 1857612009 PQMNLYYNAKKNQI-UHFFFAOYSA-N 327.207 4.501 0 1 EJAF N=c1c2c(n(Cc3ccc(Cl)c(Cl)c3)c3c1CCC3)CCCC2 4099256 QFVMLXCCDCNYCS-UHFFFAOYSA-N 347.289 4.690 0 3 EJAF biogenic CN1C(=O)[C@H]([C@@H](Nc2ccccc2)c2ccc(F)cc2)c2ccccc21 206048646 CBQZCPXLKWEJKF-SFTDATJTSA-N 346.405 4.739 0 3 EJAF CCNc1ccccc1-c1ccccc1NC(=O)Cc1ccccc1 27715350 BILMOHJLNCNTGC-UHFFFAOYSA-N 330.431 4.967 0 1 EJAF CCCN(CCC)[C@@H]1Cc2c[nH]c3ccc(Br)c(c23)C1 29465194 AZNDZGZNFKQFLF-CYBMUJFWSA-N 335.289 4.520 0 1 EJAF Nc1cccc(Nc2nc(-c3cccc(F)c3)nc3ccc(F)cc23)c1 72114469 OFZPOGWYRPZDOW-UHFFFAOYSA-N 348.356 4.901 0 1 EJAF C[C@@]1(c2ccccc2)CCN(c2ccc(C(F)(F)F)cc2)C(=O)O1 72114609 NUUXEFJESCRPHO-KRWDZBQOSA-N 335.325 4.968 0 1 EJAF CO[C@@]1(C)C[C@]23CC[C@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@H]2CC[C@H]1C3 85956419 VYVVNCBNYVCVGC-WLSXKUEDSA-N 334.500 4.889 0 1 EJAF in-man O=C(/C=C/c1ccc(Cl)cc1Cl)OCCOc1ccccc1 103169621 AQHYEZKNADCDMZ-VQHVLOKHSA-N 337.202 4.629 0 1 EJAF CO[C@H](c1ccccc1COc1cc(C)ccc1C)[C@H]1CC(C)=NO1 103171644 NSLZEGLDZPHVFO-NHCUHLMSSA-N 339.435 4.735 0 1 EJAF Cc1cc(-c2ccc3c(c2)[C@](O)(C(F)(F)F)c2ccccc2-3)ccn1 144745179 VLCDCADMDOXNQW-IBGZPJMESA-N 341.332 4.836 0 1 EJAF CC(C)=CC[C@]12CCN(C)[C@H]1N(Cc1ccccc1)c1ccccc12 195152969 HBBVMHZVPPQVSO-XZOQPEGZSA-N 332.491 4.963 0 1 EJAF CC(C)Nc1nc2cc(C(=O)O)ccc2nc1-c1cc2ccccc2o1 205438134 WKQMDQNONJBZHA-UHFFFAOYSA-N 347.374 4.562 0 1 EJAF CCC[C@@H](O)c1nc2ccc(O)c3c2c(c1CC)-c1ccccc1C3=O 586989839 FXRUSIUHCOIADI-QGZVFWFLSA-N 347.414 4.548 0 1 EJAF Clc1ccc(Br)nc1-c1nc2cccc(Cl)c2[nH]1 587005334 UCFNRDQNPLZDNA-UHFFFAOYSA-N 343.011 4.694 0 1 EJAF Cc1ccc2c(ccc3nc(-c4c[nH]cc4-c4scnc4C)[nH]c32)n1 587028835 ZVJCAYMNFLXWCD-UHFFFAOYSA-N 345.431 4.847 0 1 EJAF COc1cc(-c2cc3c4c(cccc4n2)CC3)ccc1OCC(F)F 587210258 LSQRIEILHAKSDV-UHFFFAOYSA-N 341.357 4.653 0 1 EJAF CCCCO[C@@H]1C[C@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C1(C)C 587482053 RCDOKKXOCUIFAY-WIYYLYMNSA-N 346.467 4.664 0 1 EJAF CC[C@H](C)c1ccc2[nH]c(-c3cccnc3)c(CCN(C)N=O)c2c1 587640622 BTZUOOIJCKTEHR-AWEZNQCLSA-N 336.439 4.899 0 1 EJAF COC(=O)c1cccc(-c2nc(-c3ccc(SC)cc3)cs2)c1 587925087 NRPUVQBQYRMEJF-UHFFFAOYSA-N 341.457 4.986 0 1 EJAF COc1cccc([C@@H](C)Cc2nc3cc(Cl)c(F)c(F)c3[nH]2)c1 587930463 INEKEXNAALRYSR-VIFPVBQESA-N 336.769 4.849 0 1 EJAF CCOC(=O)c1ccc2nc([C@H](CC)O[C@@H]3CCC[C@@H](C)C3)[nH]c2c1 587952743 WONDRARSTYOHQX-SIIHOXLZSA-N 344.455 4.786 0 1 EJAF CC(C(=O)O)=C(C)C(N)=CCCCCCCCCCCCC(=O)O 2356417707 JMVNDTIUDCAHOT-UHFFFAOYSA-N 339.476 4.626 0 1 EJAF CCCCC=CCCCCCCC[C@H](OC(C)=O)[C@@H](C)NC(C)=O 2356664393 STBFZRMOGBUGJO-XLIONFOSSA-N 339.520 4.920 0 1 EJAF CN1C(=O)[C@](C)([C@@H](Nc2ccccc2)c2ccccc2)c2ccccc21 206049012 GDZSPOZVOUDLLL-GMAHTHKFSA-N 342.442 4.774 0 3 EJAF Cc1cccc(NC(=O)Nc2ccc(-c3cnco3)c(Cl)c2)c1 13490406 PEPPTNBIRWBVEA-UHFFFAOYSA-N 327.771 4.947 0 1 EJAF c1ccc2c(c1)CCN(CC1CC1)CCc1c([nH]c3ccccc13)C2 13679819 JJMBGYMAWGZMGZ-UHFFFAOYSA-N 330.475 4.569 0 1 EJAF Cc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3Cl)cc2n1 13834951 LYFPCBGOYOGNDN-UHFFFAOYSA-N 326.831 4.577 0 1 EJAF CC[C@H](c1ccc(OCC(=O)O)cc1)[C@@H](CC)c1ccc(O)cc1 27556656 HBEAVNCNECSJKN-RBUKOAKNSA-N 328.408 4.543 0 1 EJAF O=[S@](CCCCCCc1ccccc1)c1ncc(-c2ccco2)o1 28353194 FPHXKKAGXVQGLF-DEOSSOPVSA-N 343.448 4.845 0 1 EJAF Clc1ccc2c(c1)[C@@H]1CCN[C@@H](Cc3cccc4ccccc34)[C@@H]1N2 40461343 SWAXUOIPNPGYRL-YUXAGFNASA-N 348.877 4.976 0 1 EJAF CCCC(=O)Nc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3 72178424 PYWGTMQDLFOTAB-HXUWFJFHSA-N 348.490 4.958 0 1 EJAF Cc1cnc(-c2cnc(N3C[C@@H](C)C[C@H](C)C3)nc2-c2ccccc2)o1 82162972 DTOFAZQMTOIGHW-GJZGRUSLSA-N 348.450 4.589 0 1 EJAF Cc1ccc([C@@H]2Nc3ccc(F)cc3C(=O)N2c2ccccc2)s1 95582303 MPPBWSOGXSZPHG-GOSISDBHSA-N 338.407 4.967 0 1 EJAF O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc([C@H]4CCCN4)cc3)cc12 216018858 YEVUCYIRXKXVKV-QGZVFWFLSA-N 340.810 4.611 0 1 EJAF Clc1ccnc2[nH]c(CN(Cc3ccccc3)c3ccccc3)nc12 587192920 KMDAHXSXZONKLX-UHFFFAOYSA-N 348.837 4.818 0 1 EJAF NC(=O)Nc1ccc(-c2nc3cc(Oc4ccccc4)ccc3[nH]2)cc1 587243579 OPADYSKLGFIXOG-UHFFFAOYSA-N 344.374 4.513 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)([C@H](C)Cc1ccccc1)CC2=O 587488666 JXTFQCOAIHIWRJ-IVZQSRNASA-N 338.447 4.947 0 1 EJAF CCCC[C@@]1(c2cccnc2)CC(=O)c2ccc(O)c(CCC)c2O1 587490168 OZSPOBCQTYOOBD-NRFANRHFSA-N 339.435 4.791 0 1 EJAF O=C1C[C@H](c2cc(O)cc(Cl)c2)Oc2c1ccc1c2CCCC1 587499947 KJQWQFYVBROCSF-GOSISDBHSA-N 328.795 4.631 0 1 EJAF O=C1C[C@@H](c2cc(F)c(F)cc2F)Oc2c1ccc1c2CCCC1 587507758 SDRNDNNBCURZES-SFHVURJKSA-N 332.321 4.689 0 1 EJAF O=C1C[C@@H](c2nc3c(s2)CCCC3)Oc2c1ccc1c2CCCC1 587536615 XOBVDZXBYBPJQJ-KRWDZBQOSA-N 339.460 4.607 0 1 EJAF CCOc1ccccc1OCc1nc2cccc(C(F)(F)F)c2[nH]1 587780181 MXDJTNFZSYKABG-UHFFFAOYSA-N 336.313 4.559 0 1 EJAF CCCC/C=C/[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587821060 SRGTYKHVCVMEDS-MEQIJJHFSA-N 326.253 4.910 0 1 EJAF COc1ccc2c(c1)CCC=C2Cc1nc2ccc(SC)cc2[nH]1 587935113 PLTNMNZVVCOPQR-UHFFFAOYSA-N 336.460 4.866 0 1 EJAF CNCCN1CCC(c2ccc3[nH]c(-c4ccccc4)c(C)c3c2)CC1 1911586470 JCRVGHDLUZHVTN-UHFFFAOYSA-N 347.506 4.542 0 1 EJAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@H]1C[C@@](O)(C(C)C)CC[C@H]12 2356469319 JCCZZQLFKITQHB-MKIZIQLTSA-N 336.516 4.569 0 1 EJAF CCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccc(N)cc1C 13742194 LHGKXEJNYZBOJU-UHFFFAOYSA-N 349.434 4.860 0 1 EJAF O=C(c1ccc(C(F)(F)F)cc1)[C@H](O)c1ccc(C(F)(F)F)cc1 28713877 YXRXAFBHYVJYJW-CYBMUJFWSA-N 348.242 4.641 0 1 EJAF CC1(C)C[C@H](OC(=O)c2ccccc2)[C@@]23CC[C@@H](O)[C@@](C)(CC[C@@H]12)C3 32131833 HDIDNZWPPAQDGI-DBQOQBPJSA-N 342.479 4.589 0 1 EJAF biogenic CC(C)=CCn1cc(CC(N)=O)c2cc(-c3cccc(C)c3)ccc21 64540744 KWRLMHWUPSNNAP-UHFFFAOYSA-N 332.447 4.611 0 1 EJAF CCOc1ccc(-c2cc(NC[C@H](C)c3ccccc3)ncn2)cc1 82160454 FVXSFQHTSGFXPJ-INIZCTEOSA-N 333.435 4.758 0 1 EJAF O=C(O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCO4)cc3)cc12 219342945 NXIIMYYTCMRMCI-SFHVURJKSA-N 325.339 4.524 0 1 EJAF O=C(c1cccc(C(F)(F)F)n1)c1coc2ccc(Cl)cc12 587277786 BTURWXQJJFKFIZ-UHFFFAOYSA-N 325.673 4.731 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CC13CC4CC(CC(C4)C1)C3)O2 587403245 LIHIMNNNODEXSI-CVNMFNKSSA-N 339.479 4.908 0 1 EJAF CCC[C@@]1(c2ccc(Cl)s2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587453153 VDMMHUOSSDMMBP-KZULUSFZSA-N 348.851 4.853 0 1 EJAF Cc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1 587820793 RDQHGOMOYQVCMS-SGTLLEGYSA-N 348.259 4.829 0 1 EJAF COc1ccc(-c2cccc(-c3nc4cccnc4[nH]3)c2C)c(OC)c1 587930215 QZCLEVCRDFVSGH-UHFFFAOYSA-N 345.402 4.618 0 1 EJAF C[C@@]1(c2c(F)cccc2F)c2ccsc2CCN1Cc1ccco1 962715731 XOKDQPAKMOTUMC-IBGZPJMESA-N 345.414 4.941 0 1 EJAF CCOC(=O)[C@H](CC)Oc1ccc(-c2cc(=S)ss2)cc1 1229908475 QEDCCSGGIZSGOR-LBPRGKRZSA-N 340.491 4.927 0 1 EJAF c1ccc(CNCc2nc3cccc(OCC4CCCCC4)c3[nH]2)cc1 1857608458 WYLXGANWVBGHNU-UHFFFAOYSA-N 349.478 4.812 0 1 EJAF Oc1ccc(Br)cc1N1C=Cc2c([nH]c3ccccc23)C1 2356849997 PZHLOACKJMTQLF-UHFFFAOYSA-N 341.208 4.627 0 1 EJAF O=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1CSc1ccccc1 28110253 YCXQNGMXTLSCRF-GJQJTTGLSA-N 346.492 4.774 0 1 EJAF CN(C)c1ccc2n1-c1ccccc1S[C@@H](c1ccccc1)C2=O 66111586 YKBZQXBUGJNMOQ-FQEVSTJZSA-N 334.444 4.573 0 1 EJAF CC(C)(C)CNCc1coc(-c2ccc(OCC(C)(C)C)cc2)n1 72180115 IWWNNUVWGFGIPL-UHFFFAOYSA-N 330.472 4.902 0 1 EJAF CN(Cc1coc(-c2ccc(C(F)(F)F)cc2)n1)c1ccccc1 72184254 NZCDECGYFMUXMQ-UHFFFAOYSA-N 332.325 4.997 0 1 EJAF O=C(C/C=C/c1ccc(-c2ccccc2)cc1)OC[C@H]1CCCCO1 84617157 CBSORJVNCVUBFL-IRUYWQDXSA-N 336.431 4.869 0 1 EJAF Cc1ccc(SC[C@H](O)Cn2c3c(c4ccccc42)CCC3)cc1 84710515 YQTLJBQNUCUACY-MRXNPFEDSA-N 337.488 4.592 0 1 EJAF COC(=O)C1=CN(Cc2ccccc2)C=C[C@@H]1c1cccc(Cl)c1 95585389 DLHCUFCOFCHXTE-GOSISDBHSA-N 339.822 4.510 0 1 EJAF O=C(c1ccc2c(c1)C=CC2)N1CCC[C@@H]2c3ccccc3CC[C@@H]21 96169318 LFASGCHFHPQAHR-YADHBBJMSA-N 329.443 4.591 0 1 EJAF FC(F)Oc1ccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)cc1 391172764 ZHTJVPLZHKSUHU-UHFFFAOYSA-N 328.240 4.850 0 1 EJAF CC[C@@H](Oc1ccccc1Cl)c1nc2ccc(C(C)=O)cc2[nH]1 587061202 CKDYMPIWGWQGNS-MRXNPFEDSA-N 328.799 4.949 0 1 EJAF Clc1cccc(-c2cc(-c3nc4cc(Cl)ccc4[nH]3)n[nH]2)c1 587068352 SHCQACBGRWATSH-UHFFFAOYSA-N 329.190 4.927 0 1 EJAF CNc1c(F)cccc1-c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587135522 FRKXEANBIUFJIO-UHFFFAOYSA-N 327.256 4.569 0 1 EJAF NCc1cccc(-c2nc3ccc(Sc4ccccc4)cc3[nH]2)c1 587246801 NXBHMOXLTTWTME-UHFFFAOYSA-N 331.444 4.840 0 1 EJAF CC1(C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)CC1 587351953 HXFUQCGFLWBTTH-GHTZIAJQSA-N 340.394 4.839 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc(CC)ccc1OC)CC2=O 587475628 BMMOAQCUMAFQPF-FQEVSTJZSA-N 340.419 4.622 0 1 EJAF CCCc1c(O)ccc2c1OC1(CCc3ccccc3CC1)CC2=O 587486028 WSFLLOUSHIZVSD-UHFFFAOYSA-N 336.431 4.628 0 1 EJAF COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1C 587524276 LGABXBICGXDEOU-OAQYLSRUSA-N 336.431 4.897 0 1 EJAF CC(C)(C(=O)O)c1c(-c2ccc(Cl)cc2)[nH]c2cc(F)ccc12 587633257 WZPSXDTVAAIOCI-UHFFFAOYSA-N 331.774 4.990 0 1 EJAF COc1cccc(C(=O)c2ccc(-c3nc4c(C)cccc4[nH]3)cc2)c1 587932821 WESKFPLJLSQFRX-UHFFFAOYSA-N 342.398 4.778 0 1 EJAF O=C1CCC(c2ccccc2)(c2nc3cc(Cl)cc(F)c3[nH]2)CC1 587970526 JLTJGOAHIVFHGJ-UHFFFAOYSA-N 342.801 4.785 0 1 EJAF Cc1sc2c(c1C)CCN[C@@H]2c1cc(Cl)ncc1C(F)(F)F 963007149 GTKPWUWBIUHMDU-CYBMUJFWSA-N 346.805 4.667 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1cnc(-c2ccccn2)s1 963221341 AGCKWIAYDLEWCC-YWZLYKJASA-N 349.503 4.951 0 1 EJAF Cc1c(O)cccc1C(=O)c1ccc(-c2ccc(F)cc2F)s1 1772593670 XLBGXOQQUHAVQI-UHFFFAOYSA-N 330.355 4.938 0 1 EJAF CC[P@](=O)(OC)c1ccc2oc(-c3ccc(Cl)s3)nc2c1 1911575435 HPWWXYHQYKBXBI-FQEVSTJZSA-N 341.756 4.779 0 1 EJAF COC(=O)C=CC=CC=CC=CC=CC=Cc1cc(C)c(O)c(C)c1 2356412873 FJZUHVAAANRIMP-UHFFFAOYSA-N 336.431 4.976 0 1 EJAF CC(=O)O[C@@H]1C[C@]2(O)[C@H]([C@@H]1C)[C@@H]1[C@@H](C(C)=CCC=C(C)C)CC[C@@]12C 2356499251 ZNJDCCUAPAUYLJ-HBKJVUDKSA-N 346.511 4.654 0 1 EJAF CO[C@]1(C)C=C[C@H](C(C)C)CC[C@@](C)(CO)C(=O)CC(C)=CCC1 2356588387 SMQWSSYCOXKPKV-GIVPXCGWSA-N 336.516 4.698 0 1 EJAF CC(=CCOC=O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@H]2CC[C@H]1C 2356635458 ZKINYJVNSACMJO-LGYWMIHWSA-N 348.483 4.749 0 1 EJAF COc1ccccc1C1=N[C@@H](c2ccccc2)CN1c1ccccc1 3905666 YPRFHJIPLZZVDN-HXUWFJFHSA-N 328.415 4.703 0 3 EJAF CCCCC[C@H](N)Cc1ccc(OC)c(OCCc2ccccc2)c1 13801097 VUWYZSIDPWQFEC-FQEVSTJZSA-N 341.495 4.767 0 1 EJAF COc1ccc2c(Cc3ccc(F)cc3)ccc([C@@H](C)C(=O)O)c2c1 26647431 NXHGWIZWCITRLY-CYBMUJFWSA-N 338.378 4.766 0 1 EJAF COc1ccc(C[C@H]2c3c(cccc3C(C)C)CCN2C)cc1OC 28464680 IKHBMQCSQUTEOQ-IBGZPJMESA-N 339.479 4.599 0 1 EJAF Fc1ccc(F)c(CNc2cc(Oc3cccc(Cl)c3)ncn2)c1 34021521 BBGXNAIWFRHETN-UHFFFAOYSA-N 347.752 4.813 0 1 EJAF CN1CCCc2ccc(NC(=O)c3ccccc3-c3ccccc3)cc21 40828350 QPFQQJMXYDNMFV-UHFFFAOYSA-N 342.442 4.988 0 1 EJAF CCCCN(c1ccccc1)S(=O)(=O)c1cccc2ccccc12 40874006 NHVZAKJUVOUBEJ-UHFFFAOYSA-N 339.460 4.835 0 1 EJAF CC1(C)[C@H]2C[C@H]1CC[C@@H]2CNc1cc(Oc2ccc(F)cc2)ncn1 104930547 KGMHFRJFDYUMBQ-CPUCHLNUSA-N 341.430 4.892 0 1 EJAF Cc1ccc(C)c2[nH]c(-c3cnn(-c4ccc(Cl)cc4)c3C)nc12 587075182 FKGDREWIVMFUFG-UHFFFAOYSA-N 336.826 4.994 0 1 EJAF Nc1ccc(-c2nc3ccc4c(c3[nH]2)CCCC4)c(C(F)(F)F)c1 587095504 HMHLDUBSYYKAAG-UHFFFAOYSA-N 331.341 4.710 0 1 EJAF CCn1ncc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1C 587103794 AWFXKMMWSMIZJA-UHFFFAOYSA-N 339.398 4.638 0 1 EJAF C[C@H](Oc1ccc(F)c(F)c1)c1nc2cc(Cl)c(F)c(F)c2[nH]1 587151921 WUVHZCCFNGZQOB-LURJTMIESA-N 344.695 4.913 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(C)o1)(C1CCCC1)O2 587403089 FCZXOJQNDWQUIF-FQEVSTJZSA-N 325.408 4.530 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(c1cc4ccccc4s1)[C@@H](C2)C3=O 587452922 OFVKASVBTJMLFH-XOBRGWDASA-N 336.412 4.573 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(O)cc1Cl)CC2=O 587463765 ZBKKKAIXUMHDDR-IBGZPJMESA-N 346.810 4.584 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](CCc1cccc(F)c1C)CC2=O 587468020 WCEBJZBUNVXPJD-OAHLLOKOSA-N 342.410 4.759 0 1 EJAF CCOc1cc(-c2nc3ccc(F)c(Br)c3[nH]2)ccc1C 587778726 RBPWSJPKVVWGKO-UHFFFAOYSA-N 349.203 4.839 0 1 EJAF CCc1ccc2nc(C[C@@]3(CC)CC(=O)c4ccccc4C3)[nH]c2c1 587962721 ZJZOMKLVHPVWBZ-JOCHJYFZSA-N 332.447 4.893 0 1 EJAF CCN(CC)CCC[C@]1(C)NCCc2cc(-c3ccccc3)ccc21 962660646 DJYSBYBWLSKWNA-QHCPKHFHSA-N 336.523 4.837 0 1 EJAF CC(=O)[C@@H](C(C)(C)C)[C@@]1(C)NCCc2c(Cl)cc(Cl)cc21 963110485 PVVYYKDVHHCMPE-RDJZCZTQSA-N 328.283 4.606 0 1 EJAF Cc1n[nH]c(C)c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)[nH]c12 1772599628 UVADONZESFBOCU-UHFFFAOYSA-N 347.422 4.719 0 1 EJAF CCCCc1cc2c(cc1O)CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 5784773 ZWOYTFHYZDNSHZ-NDUFAUORSA-N 328.496 4.952 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC[C@](C)(O)C[C@@H]21 5821088 KSGRDIFQZVURIF-XFQAVAEZSA-N 332.484 4.931 0 1 EJAF CCC(=O)[C@H]1[C@@H](c2ccc(CC)c3ccccc23)C[C@@H]2CC[C@H]1N2C 13862674 BFBVDOLDGWMJFI-NCDVDMNXSA-N 335.491 4.948 0 1 EJAF CC(C)c1ccc(NC(=O)c2ccc(C(=O)O)cc2)cc1C(C)C 26272090 HRYMPVXFMWALGO-UHFFFAOYSA-N 325.408 4.884 0 1 EJAF Clc1ccc([C@@H](c2ccc(-n3cccc3)cc2)n2ccnc2)cc1 28236785 XMQSYPCFQLQMOR-FQEVSTJZSA-N 333.822 4.965 0 1 EJAF CCCCc1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 28248362 PDVZKJKQZQUYFS-UHFFFAOYSA-N 348.240 4.750 0 1 EJAF O=C(NCCc1c[nH]c2ccccc12)c1cccc(-c2ccccc2)c1 40972850 QWNMBSQBTRLCSX-UHFFFAOYSA-N 340.426 4.807 0 1 EJAF CC1(C)C(C(=O)c2cn(C[C@@H]3CCOC3)c3ccccc23)C1(C)C 45256802 RKJJVEGZZUFFPU-AWEZNQCLSA-N 325.452 4.543 0 1 EJAF COc1ccc([C@H]2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1 45388083 NVCBOFWOPSGDHX-HXUWFJFHSA-N 327.387 4.753 0 1 EJAF CC[C@@H](C)[C@H](N)c1nc2ccccc2n1Cc1cccc(Cl)c1 72114354 HLXMSIGQPBCGGD-ACJLOTCBSA-N 327.859 4.784 0 1 EJAF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(c1ccccc1)CCN2CC1CCC1 169314712 JIBHJOLWNBXQPN-VWMXVWASSA-N 347.502 4.745 0 1 EJAF Cc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](CO)C[C@H]1c1ccccc1 584636856 GPVRSVAIVVQZMJ-GCJKJVERSA-N 348.490 4.730 0 1 EJAF Brc1cccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12 586885990 YHWNYTFKAGBLAA-KVFJLYFUSA-N 331.257 4.793 0 1 EJAF CC[C@@H]1OCCC[C@H]1c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586914680 XPDUGACGNASNMY-PELKAZGASA-N 348.752 4.788 0 1 EJAF Cc1nc2cccc3c2c(c1CC(=O)C(C)C)-c1ccccc1C3=O 587107116 OKSURKKMXIIKHK-UHFFFAOYSA-N 329.399 4.522 0 1 EJAF CCSc1ccccc1[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587409051 JUSXTUPEFASZKR-IBGZPJMESA-N 327.449 4.570 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1c[nH]c3ccc(F)cc13)CC2=O 587472676 UVOQFRLVFACQDD-LJQANCHMSA-N 339.366 4.672 0 1 EJAF CCCCO[C@@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1(C)C 587522021 HAIMHFZVMHWIBQ-DENIHFKCSA-N 342.479 4.885 0 1 EJAF COc1ccc2c(c1)[C@H](c1cc(OC)c3occ(C)c3c1)N[C@H]1CC[C@H]21 962995174 MGCQXHHYFIJVEN-PBEJRMEISA-N 349.430 4.697 0 1 EJAF C[C@@H](O)[C@@]1(C2(C)CCCCC2)NCCc2c(Cl)cc(Cl)cc21 963114131 WWDBZUPAXOELGT-KZULUSFZSA-N 342.310 4.686 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1C(=O)c1ccc(F)c(C)c1 963240004 KFZOHJJERAFBNJ-MGPUTAFESA-N 325.427 4.715 0 1 EJAF O=C(O)c1ccccc1Nc1c(Cl)cc(-c2cc[nH]n2)cc1Cl 1857603904 KFXAVIGEKORJKM-UHFFFAOYSA-N 348.189 4.825 0 1 EJAF CC(=O)O[C@@H]1C[C@@]2(C)[C@H](CC[C@@]3(C)c4cocc4CC[C@@H]23)[C@]2(C)C[C@@H]12 2356378692 SXQPRMYHDLDLBK-QCBOSUKYSA-N 342.479 4.878 0 1 EJAF CC=CC=C[C@H]1OC(=O)c2cc(C(=O)O)cc(-c3ccccc3)c2[C@H]1C 2356816374 DAMIYZRHNWHJME-IFXJQAMLSA-N 348.398 4.827 0 1 EJAF CCc1cccc(/C=C/[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]3C(=O)O[C@@H](C)[C@@H]32)n1 13673185 BIPJMTJKFWKTPB-JNUOBGGJSA-N 339.479 4.661 0 1 EJAF CC(C)[C@@H]1CC(C)(C)Nc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21 13778389 VDLLXEPXPVSVBG-LBPRGKRZSA-N 338.373 4.881 0 1 EJAF C[C@H]1CN2C[C@H](c3ccccc3)CC[C@H]2C[C@@]1(C)c1cccc(O)c1 35075190 RGXBTFPNFYCKOY-QYAKYFNYSA-N 335.491 4.938 0 1 EJAF COc1cc(/C(F)=C/c2cc(O)c3ccoc3c2)cc(OC)c1OC 40875094 QYVMLNBWOIWQDQ-NSIKDUERSA-N 344.338 4.632 0 1 EJAF CCC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccc(Cl)cc1 40915015 IBZYFHWJPZXRNF-SFHVURJKSA-N 326.827 4.736 0 1 EJAF OCCCCC[C@@H](O)c1ccc(-c2ccc(Br)cc2)cc1 58591101 LMAQQWFTJVNXJD-GOSISDBHSA-N 349.268 4.702 0 1 EJAF CC[C@@H](C(=O)Nc1ccccc1N1CCCC1)c1ccc(F)c(F)c1 95555787 VCUUZUNHOYTRDJ-OAHLLOKOSA-N 344.405 4.697 0 1 EJAF Fc1cc(Cl)cc(Cl)c1O[C@@H](c1ccccc1)[C@H]1CCNC1 95587361 IRFOFLZPBFIIGA-LRDDRELGSA-N 340.225 4.862 0 1 EJAF O=C(O)c1ccc2c(c1)C1(CC1)C[C@@H](c1cc(Cl)ccc1F)N2 148023811 JMGBSTXDZUIRDW-INIZCTEOSA-N 331.774 4.766 0 1 EJAF Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc(C)cc3)C[C@H]3CC[C@H]2N3C)cc1 253682136 BFSSCUMAEUQXSV-CIAFKFPVSA-N 333.475 4.753 0 1 EJAF COc1cc2c(=O)cc(-c3ccccc3)oc2c2c1OC(C)(C)C=C2 299864633 MRVXYFIPOKCCMI-UHFFFAOYSA-N 334.371 4.653 0 1 EJAF C[C@@]1(c2ccccc2)SCC(=O)N1c1cc(Cl)cc(Cl)c1 473096406 ZBGGLLSOWYRXIG-INIZCTEOSA-N 338.259 4.946 0 1 EJAF FC(F)(F)Sc1ccc2nc(-c3ncccc3Cl)[nH]c2c1 587064758 FVJJUSGIAZZUKH-UHFFFAOYSA-N 329.734 4.890 0 1 EJAF CCc1ccc2nc(-c3cc(Br)c(F)cc3F)[nH]c2c1 587136167 KYKJBTKLHKUZQJ-UHFFFAOYSA-N 337.167 4.833 0 1 EJAF COc1cccc(-c2cc(CN(C)C)nc3c2oc2ccccc23)c1 587360265 NJIXWXQEHGJCJW-UHFFFAOYSA-N 332.403 4.718 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C(F)(F)F)c(C)c1)O2 587381139 GQLKWUYFJHWHQQ-INIZCTEOSA-N 335.325 4.611 0 1 EJAF COc1cc2c3c(c1)O[C@@](c1ccc(Cl)s1)(C(C)C)[C@@H](C2)C3=O 587453943 VJCIMUXHHXQURO-SGTLLEGYSA-N 348.851 4.709 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)c(C)c1C)CC2=O 587480102 NEOYPCACWGUIEZ-FQEVSTJZSA-N 340.419 4.677 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CS[C@H](C(C)(C)C)C1)CC2=O 587495016 MXIWHNSXMJBVFP-QFBILLFUSA-N 334.481 4.600 0 1 EJAF COc1ccc(NC(=O)c2c(C)[nH]c3cc(Cl)c(F)cc23)cc1 587631032 FYJQLYKPDSALCM-UHFFFAOYSA-N 332.762 4.530 0 1 EJAF O=C(c1ccc(F)cc1)c1c(C(F)(F)F)[nH]c2cccc(F)c12 587633593 HVCUWLDMEYCRED-UHFFFAOYSA-N 325.236 4.696 0 1 EJAF CCCc1nc(-c2cccs2)cc([C@@H]2COC3(CCCCC3)O2)n1 1857542590 SJZNJLAVCMNKAM-INIZCTEOSA-N 344.480 4.906 0 1 EJAF CCc1ccccc1N=c1[nH]c(-c2sc(C)nc2C)c(C)s1 1857546655 ORXRTTWNKSJYCY-UHFFFAOYSA-N 329.494 4.920 0 1 EJAF CC(=O)Oc1cc(C)ccc1[C@]1(C)CC[C@@H](C)C1=CBr 2356583508 VYLWBTALJKKMTN-PXAZEXFGSA-N 337.257 4.887 0 1 EJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@H](C(C)C)[C@]1(C)CCC(=O)O 2356678091 RTFZSQZXZDXAHA-HLIPFELVSA-N 336.472 4.907 0 1 EJAF O[C@@H](c1ccc(Cl)c(Cl)c1)c1nc(-c2cccc(F)c2)c[nH]1 61905537 FYYXMQKWJSFSNJ-HNNXBMFYSA-N 337.181 4.604 0 3 EJAF CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)[nH]n1 4617906 LFQDHLGCVXVXIC-UHFFFAOYSA-N 327.215 4.658 0 1 EJAF CCCCCOc1ccc(C(=O)c2cc3cc(OC)ccc3[nH]2)cc1 13471011 TXRYBTKRKWSEPT-UHFFFAOYSA-N 337.419 4.977 0 1 EJAF COc1ccc(-c2coc3c(CC=C(C)C)c(O)ccc3c2=O)cc1 15115146 XNNKDPTVDXENLP-UHFFFAOYSA-N 336.387 4.683 0 1 EJAF biogenic Clc1cc2nc(NC3CC3)n(Cc3ccccc3)c2cc1Cl 28256513 GSVJCGPPBQGPLZ-UHFFFAOYSA-N 332.234 4.966 0 1 EJAF O=C(O)COc1ccc(-c2noc(-c3ccccc3)c3cccc2-3)cc1 28568949 NUSAHUKUUJUTJP-UHFFFAOYSA-N 345.354 4.577 0 1 EJAF Cc1cccc(-c2nc(Nc3ccncc3)c3c(C)csc3n2)n1 43064635 BJZUHYVPTMBWIY-UHFFFAOYSA-N 333.420 4.509 0 1 EJAF Fc1ccc(Cl)cc1-c1cc(Nc2ccnc3cn[nH]c23)ccn1 140522272 HOLSCRKUHSHXQY-UHFFFAOYSA-N 339.761 4.556 0 1 EJAF C[C@H]1CC/C=C/N(C)C(=O)CCC[C@@H](C)C[C@@H](C(C)(C)C)OC1=O 202229945 WRIPSIKIDAUKBP-MGFCDLAQSA-N 337.504 4.543 0 1 EJAF CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N=C[C@@]54CC[C@H]32)C1 255202077 CHMBCKMSXBNZSX-KBUSTJNMSA-N 326.528 4.606 0 1 EJAF CCC(C)(C)c1ccc(-c2nc3cc(F)c(C(=O)O)cc3[nH]2)cc1 586880053 BVCNQDJSLQGWJY-UHFFFAOYSA-N 326.371 4.755 0 1 EJAF Cc1cc(Cc2nc3ccc(C)c(C)c3[nH]2)ccc1Br 586977525 QGLIUAOXWOCENG-UHFFFAOYSA-N 329.241 4.841 0 1 EJAF Cc1ccc2nc(COc3ccc(Br)cc3C)[nH]c2c1 586981851 VKSYFAGONMNZEQ-UHFFFAOYSA-N 331.213 4.521 0 1 EJAF COc1cc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c2cn1 587063054 LXEAKTMTMDCDMA-UHFFFAOYSA-N 349.821 4.878 0 1 EJAF Cc1cc2nc(-c3cc(OC(C)(C)C)c(F)cc3N)[nH]c2cc1F 587136534 QSNIYIHUCSKYIA-UHFFFAOYSA-N 331.366 4.576 0 1 EJAF CCCC[C@@]1(c2ccc(F)cc2)CC(=O)c2cc(C)cc(N)c2O1 587384048 JLMPWMVUERALSY-FQEVSTJZSA-N 327.399 4.767 0 1 EJAF Cc1ccc([C@]2(C3CCCC3)CC(=O)c3cc(C)cc(N)c3O2)cc1 587403909 AJYYVSWTQSRBPN-JOCHJYFZSA-N 335.447 4.937 0 1 EJAF CC[C@@]1(C(C)(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587813770 PQTRMTDNVYZZSZ-QLJPJBMISA-N 328.269 4.774 0 1 EJAF Cc1c(Br)ccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c12 587961532 UODLCWOUIFBYKB-KBPBESRZSA-N 341.252 4.980 0 1 EJAF COc1ccc2nc(NC(=O)[C@H]3C[C@H](C)CC(C)(C)C3)sc2c1 1857769544 WHTZQNMSLBORFW-RYUDHWBXSA-N 332.469 4.706 0 1 EJAF CC(=O)O[C@@H]1CC(C)(C)[C@@H]2CCC3=C[C@](O)(C(C)C)CC[C@H]3[C@@]2(C)C1 13303063 KGANMLYITYVGQK-XZAAFUHCSA-N 348.527 4.878 0 1 EJAF biogenic C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC=C2n1ccnc1 26393602 PRBTWKCJXZGRAL-QFJIJFTOSA-N 338.495 4.658 0 1 EJAF C[C@H]1[C@@H]2Cc3ccc(O)c(Cl)c3[C@@]1(C)CCN2Cc1ccccc1 26751799 JSDXTXZRFYDVPE-LFRPXUGBSA-N 341.882 4.770 0 1 EJAF CC(C)NC(=N)c1ccc2nc(/C=C\c3ccccc3Cl)[nH]c2c1 28869118 WCVFFPWWSZNIDU-NTMALXAHSA-N 338.842 4.710 0 1 EJAF CCCCCN(C)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 40861590 FRMGRRQBZLDLIU-UHFFFAOYSA-N 348.446 4.666 0 1 EJAF Cc1ncc(-c2ccnc(Nc3ccc(Cl)cc3)n2)n1C(C)C 40917926 WUCOMYFXAZOTIE-UHFFFAOYSA-N 327.819 4.626 0 1 EJAF O=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1ccc(Cl)cc12 61924124 GXZAXFBHGVGWPR-KDOFPFPSSA-N 327.811 4.911 0 1 EJAF Oc1ccc(C(F)(F)F)cc1N1CNc2cc(C(F)(F)F)ccc21 64235559 QVZVEEALAXDABJ-UHFFFAOYSA-N 348.246 4.951 0 1 EJAF COc1ccc(-c2cccc(N(C)C(=O)c3cccc(OC)c3)c2)cc1 66111816 SSIWRHARPOYVFK-UHFFFAOYSA-N 347.414 4.647 0 1 EJAF O=C(O)C[C@H](Cc1nc2cc(Cl)ccc2[nH]1)c1cccc(Cl)c1 72118410 KBBXDIYOLYSQHE-NSHDSACASA-N 349.217 4.671 0 1 EJAF Cc1csc(-c2nc(C3CC3)[nH]c2-c2ccc3ncsc3c2)n1 95564003 BUXDPQTXABVEEX-UHFFFAOYSA-N 338.461 4.996 0 1 EJAF CC(C)c1cccc(C(C)C)c1N1C(=O)[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C1=O 101420646 MZBBOTZLNBLYAI-RGCFKVTRSA-N 337.463 4.635 0 1 EJAF CC1=C(C(=O)Nc2ccsc2[C@@H](C)CC(C)C)SCCO1 103200415 WTZRRSCDVUOMJB-NSHDSACASA-N 325.499 4.831 0 1 EJAF CN1[C@H]2CC[C@@H]1[C@@H](Cc1ccc(F)cc1)C=C2Cc1ccc(F)cc1 169359643 ADKBZXRUBYJYPV-WTOYTKOKSA-N 339.429 4.769 0 1 EJAF CN1[C@H]2CC[C@H]1[C@@H](Cc1ccc(F)cc1)C=C2Cc1ccc(F)cc1 253681184 ADKBZXRUBYJYPV-HSQYWUDLSA-N 339.429 4.769 0 1 EJAF Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3cccc(O)c3[nH]2)c1 586882513 WOJSGPDOTBUDMR-UHFFFAOYSA-N 342.398 4.783 0 1 EJAF O=C1CCC[C@H](c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)CC1 586883902 ICMHCWLFOYGEPD-QMMMGPOBSA-N 330.737 4.852 0 1 EJAF Oc1cccc2nc(-c3csc(-c4ccc(Cl)cc4)n3)[nH]c12 587015510 GEEGPLVYYPPASS-UHFFFAOYSA-N 327.796 4.712 0 1 EJAF Cc1ccc2[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc2n1 587064179 CMKCLCBARJSHEZ-UHFFFAOYSA-N 339.782 4.759 0 1 EJAF O=C1C[C@]2(CCc3cc(F)c(F)cc32)Oc2c1ccc1c2CCCC1 587507371 MJHRUGCUCJQPDZ-NRFANRHFSA-N 340.369 4.651 0 1 EJAF CCc1ccc2c(c1)CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587524682 LWEMWHJIPFHXJK-HSZRJFAPSA-N 332.443 4.935 0 1 EJAF CC[C@@H](C)Oc1ccccc1[C@@H]1NCCc2c(OC)ccc(Cl)c21 963271542 VLVQIXFVXQDHPG-XCLFUZPHSA-N 345.870 4.761 0 1 EJAF CCC(C=C(C)C=Cc1ccccc1)=C[C@H](C)[C@@H](O)[C@@H](C)C(=O)OC 2356679140 HVIKUWZBKZSSAW-WAOWUJCRSA-N 342.479 4.789 0 1 EJAF O=C(O)CCCC(=O)CCc1ccc(CCCc2ccccc2)s1 13726586 AALFCYDNRRFBRU-UHFFFAOYSA-N 344.476 4.680 0 1 EJAF COc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(CC1CCC1)CC3 26671554 AWVZBBWCNMKXCO-CEMLEFRQSA-N 325.496 4.554 0 1 EJAF NCc1c(-c2ccc(Cl)cc2Cl)cc(-c2ccccc2)nc1N 27203788 IMKQEMHOYYTGRT-UHFFFAOYSA-N 344.245 4.763 0 1 EJAF Cc1nc2ccccc2c(OCc2ccccc2)c1Br 64540335 CVNIIQUJZRUMLV-UHFFFAOYSA-N 328.209 4.885 0 1 EJAF Cc1cc(C)n(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)c1 72114434 KWIJNWQXQHEXSP-RTBURBONSA-N 349.305 4.733 0 1 EJAF CC(=O)Nc1ccc(/C=C/c2nc3cc(C(F)(F)F)ccc3[nH]2)cc1 84723107 JSNXXLHOIRDSHE-RUDMXATFSA-N 345.324 4.711 0 1 EJAF Cc1ccc([C@H]2N(C)c3ccccc3C(=O)N2c2ccccc2)s1 95583899 AGFMSNMIBZJSFZ-IBGZPJMESA-N 334.444 4.852 0 1 EJAF CCC(=O)C(CCCCCCc1ccc(OC(C)=O)cc1)C(=O)CC 169342192 AFJXMKQIIYVXIT-UHFFFAOYSA-N 346.467 4.679 0 1 EJAF COC[C@H]1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@@H]1C3 238740472 ZJWVIZJOTTXJSA-TZOOJHKXSA-N 334.500 4.747 0 1 EJAF CO[C@@]1(C)CCC=C(C)CCC2=C(C)CO[C@H]2C=C(C)CC[C@@H]1O 253779031 LRMBVPPNMSRMSA-ACRUOGEOSA-N 334.500 4.715 0 1 EJAF CCCOc1cc2nc(C(C)(C)Cl)[nH]c2cc1Br 587009195 WNFZWNRJXTWVET-UHFFFAOYSA-N 331.641 4.588 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1ccc(C(C)(C)C)s1)[C@@H](C2)C3=O 587449764 HCSPGDNBPLJTGN-SGTLLEGYSA-N 328.433 4.543 0 1 EJAF O=C1C[C@@H](c2ncc(Cl)cc2Cl)Oc2c1ccc1c2CCCC1 587498044 CQOMQSUVQTUFIZ-INIZCTEOSA-N 348.229 4.974 0 1 EJAF Cc1ccc(Cl)nc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587500972 QNWARTLADQFLPD-MRXNPFEDSA-N 327.811 4.629 0 1 EJAF O=C1C[C@H](c2c[nH]c3cc(F)ccc23)Oc2c1ccc1c2CCCC1 587506718 LJTVQRVCAHQLKA-HXUWFJFHSA-N 335.378 4.892 0 1 EJAF CCC1(CC)[C@H](OC)[C@H](C)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587522577 JAOKMRMEVZIUKW-UPNLOYSTSA-N 342.479 4.741 0 1 EJAF O=C1C[C@@H](c2ccc3c(c2)CCCO3)Oc2c1ccc1c2CCCC1 587536304 TVNZIEJHCKODKG-NRFANRHFSA-N 334.415 4.597 0 1 EJAF Cc1c(-c2cc(F)cc(C(F)(F)F)c2)[nH]c2c(C(=O)O)cccc12 587637042 ASZXFFLLUOXACJ-UHFFFAOYSA-N 337.272 4.999 0 1 EJAF Cc1sc(-c2ccc(Cl)cc2)nc1OCCCN1CCCC1 1857767175 NPGBYPPIXVOKNA-UHFFFAOYSA-N 336.888 4.637 0 1 EJAF CCCc1c(-c2cccc(F)c2)ncn1CCc1ccccc1OC 95564623 PZENQBXHSCBZRR-UHFFFAOYSA-N 338.426 4.893 0 3 EJAF Oc1cc2c(cc1Cc1ccccc1)O[C@@H](CCc1ccccc1)C2 13453382 MEEHBALLVBFVDA-NRFANRHFSA-N 330.427 4.919 0 1 EJAF Cc1cccc(CNC(=O)C2=Cc3sc(C)c(C)c3CS2)c1 20557328 KLAWDDZVHVPSRJ-UHFFFAOYSA-N 329.490 4.577 0 1 EJAF CCCOC(=O)[C@@H](C)c1ccc2c(c1)SC[C@H]1CCCC[C@H]1C2=O 27560923 GKSPKJMGNMMELS-NUEKZKHPSA-N 346.492 4.838 0 1 EJAF O=c1c2cc(F)ccc2nc2n1CCC/C2=C\c1cccc(Cl)c1 28569733 UGKRQIACFNCLJW-UKTHLTGXSA-N 340.785 4.523 0 1 EJAF CCCCC[C@@H](O)/C=C/C[C@@H](CCCCCCC(=O)O)C(C)=O 59903401 DTMHMUBDLJAQOS-LNLBINEFSA-N 326.477 4.504 0 1 EJAF COc1cccc(CNC(=O)c2ccc(Oc3ccc(C)cc3)cc2)c1 72171045 GPGZQMJRLDYJCL-UHFFFAOYSA-N 347.414 4.726 0 1 EJAF COc1cc2c(cc1[C@H](C)NCCc1ccccc1)CCC(C)(C)O2 96932111 YXNHQCHFNKNFBR-INIZCTEOSA-N 339.479 4.692 0 1 EJAF Cn1ccc2c(-c3ccc4c(c3)OCCO4)cc3c(c21)[C@@H]1CC[C@@H]3O1 102873682 WMRMXAAAFUQIBY-WMZOPIPTSA-N 333.387 4.523 0 1 EJAF CCc1ccc2nc(-c3ccoc3COc3ccc(C=O)cc3)[nH]c2c1 586900751 LNHOYJAHOVPODJ-UHFFFAOYSA-N 346.386 4.777 0 1 EJAF Clc1cccc(Cl)c1[C@H]1C[C@H]1c1nc2cc3c(cc2[nH]1)OCO3 587050803 QTKVJLWAIQWOIT-DTWKUNHWSA-N 347.201 4.870 0 1 EJAF Cc1ccc2nc(-c3cc(NC(=O)C(C)C)ccc3Cl)[nH]c2c1 587051036 OEZZHSXVACQKFS-UHFFFAOYSA-N 327.815 4.786 0 1 EJAF Cc1cc2[nH]c(C(=O)c3c(Cl)ccc(F)c3Cl)nc2cc1F 587133501 RAKYXOOHLACUOR-UHFFFAOYSA-N 341.144 4.687 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@@H](C)[C@@H](OC)C1(CC)CC 587475671 BUDFCGHUNGIDTB-DRWCTHJISA-N 346.467 4.520 0 1 EJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(C)c(C)c1 587868788 SNQLWUQVAKWWKI-UHFFFAOYSA-N 347.340 4.579 0 1 EJAF COc1ccc(C2(c3nc4ccc(F)cc4[nH]3)CC3(CCC3)C2)cc1 587934955 JERVSKRUBWSDQB-UHFFFAOYSA-N 336.410 4.961 0 1 EJAF CC[C@@H](N[C@@H](CC(C)C)C1(c2ccc(Cl)cc2)CCC1)C(=O)O 1772597173 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CC(C)(CO)Cc1cccc(Oc2cccc(CC(C)(C)CO)c2)c1 28460093 GYUZZNNWIOGAQI-UHFFFAOYSA-N 342.479 4.601 0 1 EJAF C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@]21CC[C@@]3(C)OC(=O)Cc1ccncc1 39093020 DPHKDPSHQYZTCI-ZRPYYTAHSA-N 341.495 4.798 0 1 EJAF O=C(O)[C@H](Cc1ccccc1)Oc1c(Cl)cc(Cl)cc1Cl 40420681 VCJWLNIIBBHHTJ-ZDUSSCGKSA-N 345.609 4.722 0 1 EJAF Brc1ccc2c(c1)[C@@H](Nc1nc3ccccc3[nH]1)CCC2 40834778 YZTVKYVCOFHLKO-AWEZNQCLSA-N 342.240 4.815 0 1 EJAF c1ccc(-c2ccc3c(Nc4ccc5[nH]ncc5c4)ccnc3c2)nc1 45186649 BCCAXOOXDXWSEE-UHFFFAOYSA-N 337.386 4.917 0 1 EJAF CCCC[C@H](O)CCCC[C@@H](CCCCCCC(=O)O)C(C)=O 59903734 SCMPVCDXULBAKH-MSOLQXFVSA-N 328.493 4.728 0 1 EJAF Fc1ccc2nc(NC(=S)Nc3ccc(Cl)cc3)sc2c1 73221393 DXPHCVVXLGONOV-UHFFFAOYSA-N 337.832 4.898 0 1 EJAF Clc1ccc([C@@H](OC2C[C@@H]3CC[C@@H](C2)N3)c2ccccc2)cc1 100872660 NXRLBTVQEZRMOF-BJLQDIEVSA-N 327.855 4.729 0 1 EJAF O=C(NC1CCCCCC1)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1 101072992 WNISIKVIBUFTFM-UAPYVXQJSA-N 348.462 4.538 0 1 EJAF CC(C)(C)COc1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144783087 GNIKQJCCXWPZCS-SFHVURJKSA-N 336.353 4.890 0 1 EJAF CCNC(=O)c1ccc2c(c1)[C@@H]1[C@H]([C@H]3CC[C@@H]1C3)[C@@H](c1ccccc1)N2 169294778 YZLBMKFWNDFUGQ-YHZXZUTKSA-N 346.474 4.733 0 1 EJAF Cc1cc2nc(-c3cccc(-c4ccccc4CO)c3)[nH]c2cc1F 586894658 AJSXSXLWOBGCTC-UHFFFAOYSA-N 332.378 4.837 0 1 EJAF CC[C@@H]1CCC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587357487 UPIMPRPNUGTXRG-MMACOIQUSA-N 340.394 4.839 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(Cc1ccccc1C(F)(F)F)O2 587382320 OXDOTMWLYJYADN-GOSISDBHSA-N 349.352 4.563 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC[C@H]1Cc1ccccc1)O2 587406097 FTMBCBHGOUUOPP-HTAPYJJXSA-N 335.447 4.714 0 1 EJAF CC(C)[C@]1(c2ccccc2N)CC(=O)c2ccc3c(c2O1)CCCC3 587511652 RBKAVJJMLXZTCF-QFIPXVFZSA-N 335.447 4.664 0 1 EJAF O=C1C[C@]2(CSCc3ccccc32)Oc2c1ccc1c2CCCC1 587537728 JURVETNSNNLZII-OAQYLSRUSA-N 336.456 4.673 0 1 EJAF Cc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587815760 PUZLDIKVEZPFSF-KZULUSFZSA-N 348.259 4.694 0 1 EJAF COc1ccccc1-c1ccc(-c2nc3cc(C)nc(C)c3[nH]2)cc1 587931806 NBNGJMIIAPQKEF-UHFFFAOYSA-N 329.403 4.917 0 1 EJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cc(OC)c(OC)cc2[nH]1 587951232 GFVIKSFXNUMHGR-WWGRRREGSA-N 332.444 4.627 0 1 EJAF COc1ccc2c(c1OC)[C@H](CC[C@@H]1C[C@H]3CC[C@H]1C3)N(C)[C@H](C)C2 962625306 DTSAJWJUSREGIB-RDHIYWLCSA-N 343.511 4.838 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(C)cc2F)N1 962962550 WDEWTOMYKIGXNT-MPBGBICISA-N 326.390 4.768 0 1 EJAF Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1-c1ccc(C=O)cc1 1772640558 JWSDXIUJHMKIKA-UHFFFAOYSA-N 341.414 4.825 0 1 EJAF O=c1c2cc(-c3ccnc4ccccc34)ccc2ncn1-c1ccccc1 1857652015 DCLMKFHJICSFCU-UHFFFAOYSA-N 349.393 4.601 0 1 EJAF CCC(=O)[C@H](C)CCCC=CC[C@@H](O)C(C)=Cc1csc(C)n1 2356489104 JSKPINUBZQXMGD-AUUYWEPGSA-N 335.513 4.948 0 1 EJAF COc1cccc(-c2ccc3ncnc(N(C)Cc4ccco4)c3c2)c1 4266096 XRFQRJXLBUIRJS-UHFFFAOYSA-N 345.402 4.535 0 3 EJAF N[C@H](C=CCCCCC=C[C@@H](N)Cc1ccccc1)Cc1ccccc1 3852143 TWYOWZUUOPMQAM-DNQXCXABSA-N 348.534 4.799 0 1 EJAF biogenic COc1cccc(/C=C/C(=O)c2ccccc2C(F)(F)F)c1OC 7739226 FEEQEBLCJFMBER-ZHACJKMWSA-N 336.309 4.619 0 1 EJAF CCCC(=O)c1cnc2ccc(O)cc2c1Nc1ccc(O)cc1C 13742207 YLRWNEQKKMMDOM-UHFFFAOYSA-N 336.391 4.681 0 1 EJAF CN1[C@H]2CC[C@@H]1[C@@H](CCC(=O)c1ccccc1)[C@@H](c1ccccc1)C2 13761314 BOTUPWAYGYHQRQ-FNAHDJPLSA-N 333.475 4.916 0 1 EJAF Cc1cc(O)c(C[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]2(C)O)c(O)c1 14415976 APLGGFLATUGFCO-XMGTWHOFSA-N 346.511 4.942 0 1 EJAF biogenic O=C1/C(=C\N2CCCCC2)c2ccccc2N1c1cccc(Cl)c1 27518328 PEEIBFGKWVEZIN-JXAWBTAJSA-N 338.838 4.845 0 1 EJAF CC(C)C(=O)SCCCCCCNC(=O)c1cc2ccccc2o1 28122119 BHXBHOQKJGSZQN-UHFFFAOYSA-N 347.480 4.639 0 1 EJAF COc1ccc(C[C@@H]2c3c(cccc3C(C)C)CCN2C)cc1OC 28464683 IKHBMQCSQUTEOQ-LJQANCHMSA-N 339.479 4.599 0 1 EJAF CN(C)[C@@H]1CCc2c(c3ccccc3n2Cc2ccc(Cl)cc2)C1 39214079 SVPKTMDKWXYGER-QGZVFWFLSA-N 338.882 4.762 0 1 EJAF COc1ccc(-c2ccc(C(=O)N(C)Cc3ccccc3)s2)cc1 73196908 PLCGRSGFQGSTCB-UHFFFAOYSA-N 337.444 4.696 0 1 EJAF CC(C)c1cccc(C(C)C)c1N1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O 101420639 MZBBOTZLNBLYAI-STEAMIEHSA-N 337.463 4.635 0 1 EJAF Cc1cccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)c1 299863133 OMFZQXSOSOPPAL-UHFFFAOYSA-N 347.201 4.853 0 1 EJAF CC[C@@H]1OCCC[C@@H]1c1nc2cccc(OCc3ccccc3)c2[nH]1 586910592 IQTYHMLUBBBNOJ-WMZOPIPTSA-N 336.435 4.815 0 1 EJAF N=c1[nH]c(-c2cccc(-c3nc4ccc5c(c4[nH]3)CCCC5)c2)cs1 587021019 GRJMVCNEEILFPO-UHFFFAOYSA-N 346.459 4.645 0 1 EJAF CCOc1cc(/C=C\c2nc3cccc(F)c3[nH]2)ccc1OC(F)F 587129023 ASWBQSQQSHBPGQ-CLFYSBASSA-N 348.324 4.873 0 1 EJAF CN(C)/C=C/[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587511715 NAEFRFMCGYHOSO-NSFRLNINSA-N 347.458 4.501 0 1 EJAF Cc1ccc2c(c1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)[C@H](C)C2 587521312 BTUCNOPTFMVSNW-CMJOXMDJSA-N 332.443 4.927 0 1 EJAF CCC1CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587603571 NPMSSVCZZRFOAJ-UARVQCNDSA-N 338.403 4.693 0 1 EJAF C[C@@H]1CC(C)(C)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587604716 VMUNEFILSHXKIF-GQNMWPQZSA-N 338.403 4.549 0 1 EJAF COc1cccc(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)c1O 587786738 MEQQLVIYJFHQBT-UHFFFAOYSA-N 340.326 4.556 0 1 EJAF CC(=O)c1ccc(OCc2ccc(CN3CCC[C@H](C)C3)cc2)cc1 1772635177 VIJXBNYOIBJHGJ-KRWDZBQOSA-N 337.463 4.700 0 1 EJAF Cc1cc(Cl)ccc1[C@H](O)c1nc(-c2ccc(Cl)cc2)c[nH]1 61928627 GYCLSQOCUXBDCN-INIZCTEOSA-N 333.218 4.774 0 3 EJAF CC(=O)N1N=C(c2cc(Cl)ccc2Cl)C[C@@H]1c1ccccc1 366781 VORHSPKMNXGDGA-QGZVFWFLSA-N 333.218 4.691 0 1 EJAF C/C(=C\COc1ccccc1)CC/C=C(\C)[C@@H]1CC(=O)C(C)(C)O1 29546173 NASZRPDIJHKXIU-XYMBFETQSA-N 328.452 4.875 0 1 EJAF C[C@H](O)CCCCCCCCCCCC[C@H]1CC[C@@H](O)[C@@H](C)N1 34516834 POUWXWGBWYDTMW-ZGXWSNOMSA-N 327.553 4.550 0 1 EJAF biogenic,in-vitro CCC(/C=C/C(=O)Nc1ccccc1C)=C\c1ccc2c(c1)OCO2 40900406 BKUNVMABJKWVLQ-TWGDSDBMSA-N 335.403 4.712 0 1 EJAF O=C(NNc1ccc(F)cc1)Nc1sc2ccccc2c1Cl 69063710 UDQFKOCBOMHZRI-UHFFFAOYSA-N 335.791 4.842 0 1 EJAF O=c1c(Cl)c(-c2ccc(OC(F)(F)F)cc2)[nH]c2ccccc12 84651845 QFQZSGXEUTUOKO-UHFFFAOYSA-N 339.700 4.747 0 1 EJAF CC[P@@](=O)(OC)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 118415651 XABYIVHRBAIIFD-JOCHJYFZSA-N 335.727 4.718 0 1 EJAF CCO[C@H]1OC[C@@]23CCC[C@]1(C)[C@H]2CC[C@@]12C[C@@H](CC[C@H]13)[C@](C)(O)C2 197446732 UOLUQSRSSLEMQA-POFXHGHASA-N 348.527 4.523 0 1 EJAF O=C1CCC(c2ccccc2)(c2nc3cnc4ccccc4c3[nH]2)CC1 586877756 NTAKULJDOAZSHM-UHFFFAOYSA-N 341.414 4.540 0 1 EJAF Oc1cccc(CCc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c1 586896679 IGNAODDLRZTKDD-UHFFFAOYSA-N 340.732 4.726 0 1 EJAF C[C@@H](SCc1ccccc1)c1nc2ccc(Br)nc2[nH]1 586964319 XTPGEUKKQSONNI-SNVBAGLBSA-N 348.269 4.715 0 1 EJAF c1ccc(-c2scnc2-c2nc3cc4c(cc3[nH]2)OCCCO4)cc1 587027770 JRCULXIURBORNI-UHFFFAOYSA-N 349.415 4.515 0 1 EJAF FC(F)(F)c1nc2ccc(-c3nc4cccc(Cl)c4[nH]3)cc2[nH]1 587120248 FBXPKMSUXQBSFL-UHFFFAOYSA-N 336.704 4.778 0 1 EJAF CCCOc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1CC 587400485 PXSINGMHWGTGDV-FQEVSTJZSA-N 339.435 4.635 0 1 EJAF Cc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(Cl)n1 587500565 QDLGRYZSVLVHSS-QGZVFWFLSA-N 327.811 4.629 0 1 EJAF CC(C)C[C@H](C)[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587819346 MAGFCJCDQVYWKG-LYOVBCGYSA-N 328.269 4.846 0 1 EJAF COc1cccc([C@H](C)Cc2nc3ccc(Br)cc3[nH]2)c1 587930987 LJYKQFJEICEHTA-LLVKDONJSA-N 345.240 4.680 0 1 EJAF O[C@H](c1ncccc1F)C1(c2ccc(Cl)c(Cl)c2)CCC1 653822852 WEIVIGWOMOCZFB-OAHLLOKOSA-N 326.198 4.683 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](C)(c2cc(OC)ccc2F)N1 962945686 JRNPMGSJFUKDTH-ZSEKCTLFSA-N 338.426 4.503 0 1 EJAF FC(F)[C@H]1CCCC[C@@]12c1ccsc1CCN2Cc1cccnc1 962997157 JVXGZGFLNZYFBS-VQIMIIECSA-N 348.462 4.852 0 1 EJAF CCOc1cccc([C@]2(CC)Oc3ccccc3-n3cccc3C2=O)c1 13675309 RBEKIGIBHFBJFA-QFIPXVFZSA-N 347.414 4.757 0 1 EJAF C[C@@]1(Sc2ccccc2)C(=O)N(c2ccccc2)c2ncccc21 26648146 SFQCGELTRSGIKQ-FQEVSTJZSA-N 332.428 4.767 0 1 EJAF CCCC1=NCCN1Cc1coc(-c2ccc(Cl)cc2Cl)n1 72103105 VCOBDZYREJTZNO-UHFFFAOYSA-N 338.238 4.663 0 1 EJAF Cn1ccc2c(-c3ccc4c(c3)OCCO4)cc3c(c21)[C@H]1CC[C@@H]3O1 72134814 WMRMXAAAFUQIBY-FUHWJXTLSA-N 333.387 4.523 0 1 EJAF Cc1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1 96273123 PNBSTLIQLFTGRP-UHFFFAOYSA-N 325.408 4.789 0 1 EJAF C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2c(Cl)ccnc2[nH]1 587113503 LRCCWNGFESPIJO-SECBINFHSA-N 339.748 4.976 0 1 EJAF Cc1c(F)cc(-c2nc3cc(Br)cc(F)c3[nH]2)cc1F 587132674 ITARTSRGYLJTHI-UHFFFAOYSA-N 341.130 4.718 0 1 EJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)CC[C@H](O)C3)c1 587367117 SSZCUVIAOXDDLL-AWEZNQCLSA-N 345.398 4.506 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(-c3ccncc3)c1)O2 587395574 RMYPQZXPWZCISX-JOCHJYFZSA-N 344.414 4.520 0 1 EJAF COc1ccc2[nH]cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2c1 587523951 JDGHPKDQGQHQEN-NRFANRHFSA-N 347.414 4.762 0 1 EJAF CCOC(=O)c1c(-c2ccc(F)cc2)[nH]c2ccc(F)c(Cl)c12 587631244 YQKIXFMVXFPZFA-UHFFFAOYSA-N 335.737 4.943 0 1 EJAF O=C(c1ccccc1F)c1c(C(F)(F)F)[nH]c2cccc(F)c12 587634262 WSFHTNACRZCWPK-UHFFFAOYSA-N 325.236 4.696 0 1 EJAF COc1cc(C)c(OC)n1-c1cc(OC(C)C)c(Cl)cc1Cl 587942817 BDONOYSWFOGFDQ-UHFFFAOYSA-N 344.238 4.897 0 1 EJAF Brc1cnc2[nH]c(C=C3C4CC5CC(C4)CC3C5)nc2c1 587965769 XFSOBYJXALNOOY-UHFFFAOYSA-N 344.256 4.560 0 1 EJAF CC(C)(CCCOc1ccc(/C=C/c2ccc(N)cc2)cc1)C(=O)O 653768451 MSVYVVPAMJRSLX-SNAWJCMRSA-N 339.435 4.709 0 1 EJAF Cc1cc2c(cc1F)[C@H](c1ccc(Sc3ccccn3)o1)NCC2 962373947 KOHFUQKXFZCHFA-LJQANCHMSA-N 340.423 4.508 0 1 EJAF COc1ccc2c(c1)C[C@@]1(C2)NCCc2cc(-c3ccccc3)ccc21 962671905 UZPXXXWYMPEEDC-XMMPIXPASA-N 341.454 4.502 0 1 EJAF Clc1cccc([C@H]2c3ccsc3CCN2Cc2ccco2)n1 962714002 XUNMZMNWIDRFOQ-QGZVFWFLSA-N 330.840 4.537 0 1 EJAF COc1ccc(Cl)c([C@@H]2c3c(F)cccc3C[C@H]3CCCN23)c1 963105245 PMVLQYLWRQSUSX-BFUOFWGJSA-N 331.818 4.598 0 1 EJAF COc1ccc([C@](C)(O)c2nc(-c3ccc(C)c(C)c3)cs2)cc1 61897650 AWEXKPOKFPAEMS-FQEVSTJZSA-N 339.460 4.691 0 3 EJAF CN1Cc2ccccc2[C@H](c2ccccc2)N=C1Cc1ccccc1 13600214 ZIZAEFIRLRRQFJ-QHCPKHFHSA-N 326.443 4.863 0 1 EJAF COc1ccc2c(c1)CC[C@H](CN1CCC(Cc3ccccc3)CC1)C2 13607247 JLOHHEBPRUDIKQ-NRFANRHFSA-N 349.518 4.755 0 1 EJAF Cc1ccccc1C(=O)NCCCCCCCCCCCC(=O)O 27180984 OOMLAXYQSIGLSE-UHFFFAOYSA-N 333.472 4.710 0 1 EJAF Cc1ncc(-c2ccc(OC(F)(F)F)cc2)c(-c2ccccc2O)n1 40861864 OFELLOCDTNLYBZ-UHFFFAOYSA-N 346.308 4.723 0 1 EJAF CO[C@@]1(C)CC/C=C(\C)CCC2=C(C)CO[C@H]2/C=C(\C)CC[C@@H]1O 49792393 LRMBVPPNMSRMSA-HJJBTCMOSA-N 334.500 4.715 0 1 EJAF CC[C@@H](C)Cn1c(CC(C)(C)C)nc2c(NCC(C)C)ncnc21 82178199 PPYAZBDYFPPBPQ-CQSZACIVSA-N 331.508 4.529 0 1 EJAF NC(=O)c1ccccc1Nc1cccc(OCCCc2ccccc2)c1 95573595 PMTZALNWHBYBOL-UHFFFAOYSA-N 346.430 4.541 0 1 EJAF C1=C/COc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1 95577588 WVCWTIZSQNCNBU-HNQUOIGGSA-N 345.402 4.605 0 1 EJAF Cc1cccc(C(=O)n2cc(C)n(-c3ccccc3Cl)c2=S)c1 103285366 FKKMBGSWDAUYBH-UHFFFAOYSA-N 342.851 4.967 0 1 EJAF Clc1cc2nc(CCc3cc4ccccc4o3)[nH]c2c(Cl)n1 586904485 VNDKUJRHJZFCHB-UHFFFAOYSA-N 332.190 4.796 0 1 EJAF Cc1cc(Cl)ccc1OCCCc1nc2cc(F)cc(F)c2[nH]1 587067195 XXNLUMBIIXDQEK-UHFFFAOYSA-N 336.769 4.815 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1cccc(-c4ccccc4)c1)[C@@H](C2)C3=O 587446359 VURAEWSAFFKPRF-WMZHIEFXSA-N 342.394 4.851 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(C)c(F)c1)CC2=O 587467374 QPWYFYJUQQWSTQ-FQEVSTJZSA-N 328.383 4.673 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CC)(c1ccsc1C)CC2=O 587493360 GHHFTXXWFVHRDS-LJQANCHMSA-N 330.449 4.985 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2c(Cl)cnc(Cl)c2[nH]1 587928868 CVGGEPHXTJMKIH-BMLIUANNSA-N 348.233 4.719 0 1 EJAF CCCCc1ccc(-n2c(O)cc(C)c2OC)c(Br)c1 587935390 FTYFKPORINBEPZ-UHFFFAOYSA-N 338.245 4.605 0 1 EJAF CCc1ccc(C(=O)CCc2nc3cc(Cl)cc(C)c3[nH]2)cc1 587956338 XLOXREQOQLYPLZ-UHFFFAOYSA-N 326.827 4.903 0 1 EJAF Cc1c(F)ccc2c1[C@](C)([C@H]1C[C@H]1c1ccc(Cl)cc1)NCC2 962095127 VVRFKERFYHGCLK-ZWOKBUDYSA-N 329.846 4.952 0 1 EJAF Cc1cccc(NC(=O)c2nc3cc(C(F)(F)F)ccc3s2)c1 1857750938 ZZPAGEVZYFLGBU-UHFFFAOYSA-N 336.338 4.876 0 1 EJAF CC[C@@H]1C(c2ccc(C(F)(F)F)cc2)=C(O)C(=O)N1c1ccccc1 1857767481 YZFCPVPUUIQAGG-OAHLLOKOSA-N 347.336 4.800 0 1 EJAF CC[P@@](=O)(OC)c1ccc2oc(/C=C/c3ccccc3)nc2c1 1911570940 XYBYIMSNEPYKIJ-JYLQPTBZSA-N 327.320 4.568 0 1 EJAF CC=C(C)[C@@H]1C(C)=C[C@]2(C)[C@H]1[C@]2(C)c1oc(OC)c(C)c(=O)c1C 2356388044 OKDKLSPNJQEUHT-ZHFAOOELSA-N 328.452 4.701 0 1 EJAF CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)on1 3833999 XSHFZWVTHUGFJK-UHFFFAOYSA-N 328.199 4.923 0 1 EJAF CC1=N/C(=C\c2[nH]c(-c3ccc[nH]3)cc2OCc2ccccc2)C=C1 26569164 MMMUNOWOMGSDSI-ATVHPVEESA-N 329.403 4.960 0 1 EJAF CCOC(=O)c1ccc(OCCCCC(=O)c2cc(C)cs2)cc1 27891830 VEACCPUEFYLQOV-UHFFFAOYSA-N 346.448 4.665 0 1 EJAF CC(C)CCc1cc(NCc2ccccc2)nc(NCC(C)C)n1 40954887 WWRVFAADJGIWGG-UHFFFAOYSA-N 326.488 4.745 0 1 EJAF O=C(/C=C/c1ccccc1)n1ccc2cc(Br)ccc21 72118651 PWSLXVSMNRYLMG-RMKNXTFCSA-N 326.193 4.757 0 1 EJAF CCO[P@@](=O)(Oc1ccc(C(F)(F)F)cc1)N(CC)CC 72126121 HMBVLLCTEPIJKE-OAQYLSRUSA-N 325.267 4.571 0 1 EJAF CC[C@@H](C)Nc1cc(Oc2ccc(C(=O)c3ccccc3)cc2)ncn1 82067546 OTQDJUGBNLEDCR-OAHLLOKOSA-N 347.418 4.710 0 1 EJAF CCn1c(-c2ccc(C)cc2C)cs/c1=N\C(=O)c1ccccc1 207576500 YOJYYVLFZOGNKG-MRCUWXFGSA-N 336.460 4.594 0 1 EJAF CCSC[C@@H](C(=O)c1ccc(Cl)cc1)n1cnc2ccccc21 473108569 NPIDLCLCPCJDAM-KRWDZBQOSA-N 344.867 4.867 0 1 EJAF Cc1ccc2c3c(cc(C4(O)CCCC4)nc13)-c1ccccc1C2=O 587101722 PFNSBXCIIBPTIG-UHFFFAOYSA-N 329.399 4.516 0 1 EJAF Cc1ccc2[nH]c(C(=O)c3c(Cl)ccc(F)c3Cl)nc2c1C 587133557 SDWLHTALJKOODW-UHFFFAOYSA-N 337.181 4.857 0 1 EJAF COc1cc2nc(-c3ccccc3-c3ccc(F)c(F)c3)[nH]c2cn1 587144702 CBERAEWUHIAJOG-UHFFFAOYSA-N 337.329 4.579 0 1 EJAF Fc1cccc([C@H]2C[C@@H]2c2nc3c(Cl)c(Cl)cnc3[nH]2)c1F 587149753 ARVVCZLYEKQQBU-SFYZADRCSA-N 340.160 4.814 0 1 EJAF CCCc1ccc([C@]2(CC)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587446006 RCCJMGJHGMLYBN-GCJKJVERSA-N 336.431 4.701 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cnc([C@H]3C[C@H]3C)s1)CC2=O 587493849 GYZAAMHHFHYMHT-HICWGWBUSA-N 343.448 4.631 0 1 EJAF CC[C@@]1(Cc2nc3ccc(F)c(C)c3[nH]2)CC(=O)c2ccccc2C1 587958925 AGCJKKTWZCOZJK-NRFANRHFSA-N 336.410 4.778 0 1 EJAF COc1cc2c(cc1OC)[C@](CCC(C)C)(C(C)C)N(C)[C@@H](C)C2 962634661 LEYIOIIBRSUNMD-KKSFZXQISA-N 333.516 4.868 0 1 EJAF CN(C/C=C/c1cccc(Cl)c1)Cc1ccc2c(c1)OCCC2 1772577053 MZTXJYNDRWCDNO-ZZXKWVIFSA-N 327.855 4.810 0 1 EJAF COc1cccc(-c2nc(-c3ccccc3)n(Cc3ccccc3)n2)c1 1857561593 PCALMCUVCORSKQ-UHFFFAOYSA-N 341.414 4.669 0 1 EJAF CCCCC(=C=C1CCCC[C@H]1O)[C@H]1CCCN1C(=O)OC(C)(C)C 1659690 XEUXNAJQZBXTMJ-JCNKGUCWSA-N 349.515 4.963 0 1 EJAF CC(C)[C@H]1N(C)c2ccc(Cl)cc2[C@H]2c3ccccc3CCN21 1662737 XBSDRVLMVXVBCE-UXHICEINSA-N 326.871 4.719 0 1 EJAF CCCCNC(=O)c1c(C(C)(C)C)noc1-c1cccc(OCC)c1 2483398 TWWLDBXBYDAHIX-UHFFFAOYSA-N 344.455 4.568 0 1 EJAF CCCCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 13741558 ZWOYTFHYZDNSHZ-KOLYYURTSA-N 328.496 4.952 0 1 EJAF CC(C)=CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@@H](C)[C@]12C 14452989 OKMDXLNHYGVDON-ITHTXLDVSA-N 330.424 4.777 0 1 EJAF biogenic CC(C)=CCC/C(=C\CC/C(=C/CCc1ccoc1)C(=O)O)C(=O)O 31872563 QZDPUYWKZQBXTJ-ASKQTUSVSA-N 346.423 4.761 0 1 EJAF C[C@@H](c1ccc(Cl)c(Cl)c1)n1cnc2cc3c(cc21)COC3 147121038 ZUSHWDOTXMNXQB-JTQLQIEISA-N 333.218 4.983 0 1 EJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CC[C@](O)(C(C)C)C[C@@H]3CC[C@@H]12 238738589 JCCZZQLFKITQHB-GQENOEBFSA-N 336.516 4.569 0 1 EJAF C/C=C(/C)C(=O)O[C@@H]1/C=C(/C(=O)O)CC/C=C(\C)CCCC1(C)C 238779237 PBTOAGVJOXIDDW-WCJKSAMWSA-N 334.456 4.812 0 1 EJAF COC(=O)c1cc(Cl)c2[nH]c(/C=C\c3ccc(C)c(F)c3)nc2c1 587146317 IIEUOXMZHFXHFI-WAYWQWQTSA-N 344.773 4.621 0 1 EJAF CC(=O)c1ccc2nc(-c3cc(-c4ccc(F)cc4)n(C)c3C)[nH]c2c1 587166376 RIEAMDXNAUSNHF-UHFFFAOYSA-N 347.393 4.886 0 1 EJAF Cc1ccc(C)c2[nH]c([C@@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)nc12 587235189 GFPPCHHQQLSVQY-HUUCEWRRSA-N 343.471 4.731 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(Cl)c1Cl)O2 587376999 FJEURPHJQSERNA-QGZVFWFLSA-N 336.218 4.765 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)([C@@H]1C[C@@H]3C=C[C@H]1C3)O2 587404217 COYDTCRGXCKXCM-QCWPFBFRSA-N 345.442 4.650 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(-c3cccc(O)c3)c1)O2 587405023 USHCMQPNXCFFHH-NRFANRHFSA-N 345.398 4.656 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc3ccccc3n1)CC2=O 587489368 LJEAOHUHVSLHSE-JOCHJYFZSA-N 347.414 4.774 0 1 EJAF C[C@@]1(c2cccc3cnccc23)CC(=O)c2ccc3c(c2O1)CCCC3 587516064 UIYVIPHXTQFANQ-QHCPKHFHSA-N 343.426 4.994 0 1 EJAF COc1cccc(OCc2ccc(-c3nc4ncc(C)cc4[nH]3)cc2)c1 587782435 UGXFETMYBFJFDG-UHFFFAOYSA-N 345.402 4.521 0 1 EJAF Cc1cc(C)c(C)c([C@@]2(C(F)(F)F)NCCc3ccc(O)cc32)c1C 963344166 ZUCAXBMJZJEJNX-IBGZPJMESA-N 349.396 4.577 0 1 EJAF COc1ccc2[nH]cc(-c3nccc4c3[nH]c3ccc(OC)cc34)c2c1 1857652854 VDSJUUUFOMLCMG-UHFFFAOYSA-N 343.386 4.882 0 1 EJAF Cc1csc(NC(=S)N[C@@H](C)c2cccc3ccccc23)n1 13477185 ACIJRUFDQJLQDX-LBPRGKRZSA-N 327.478 4.652 0 1 EJAF CC1(C)C(C(=O)c2cn(Cc3ccncc3)c3ccccc23)C1(C)C 45257550 BGFKVHMAXAORKM-UHFFFAOYSA-N 332.447 4.950 0 1 EJAF Oc1ccc([C@@H]2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1F 45337206 XZBDMMYLOSUXDO-IBGZPJMESA-N 331.350 4.590 0 1 EJAF CN1[C@H]2CC[C@@H]1C[C@H](O[C@H](c1ccccc1)c1ccc(F)cc1)C2 100834268 UZEZLUPDWQLMSD-IVAOSVALSA-N 325.427 4.557 0 1 EJAF C[C@@H]1CCCC(=O)N(C)/C=C/CC[C@@H](C)C(=O)O[C@H](C(C)(C)C)C1 141878958 WRIPSIKIDAUKBP-APWVYYLFSA-N 337.504 4.543 0 1 EJAF COc1c(C=O)ccc(Br)c1Oc1cccc(Cl)c1 169329365 MOQOYEBJFYLTSN-UHFFFAOYSA-N 341.588 4.716 0 1 EJAF Brc1cccc([C@@H]2OCCc3c2[nH]c2ccccc32)c1 209390333 IDLXKIHFOOSASE-KRWDZBQOSA-N 328.209 4.593 0 1 EJAF Fc1ccc(-c2cnc([C@@H]3CCc4[nH]c5ccccc5c4C3)[nH]2)cc1 473121891 IGJWTYHRIZMAFP-CQSZACIVSA-N 331.394 4.970 0 1 EJAF Clc1cnc(Cl)c2[nH]c([C@@H]3C[C@@]34CCc3ccccc34)nc12 586886425 PQALLMIFFNVXGM-APPDUMDISA-N 330.218 4.636 0 1 EJAF CC(C)(C)c1cccc2nc(C[C@H](N)c3ccccc3Cl)[nH]c12 587057320 PGTMBONBTXYHHX-HNNXBMFYSA-N 327.859 4.756 0 1 EJAF Cc1c([C@H]2CCOC2)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587101746 PSHUQHLIJAOXAF-AWEZNQCLSA-N 329.399 4.567 0 1 EJAF Nc1ccc(F)c(Cc2nc3ccc(Oc4ccccc4)cc3[nH]2)c1 587140438 AQAAYECZPRUMRP-UHFFFAOYSA-N 333.366 4.667 0 1 EJAF Cc1ccc(/C=C\c2nc3cc(-n4cccn4)c(F)cc3[nH]2)cc1F 587146399 KNRXWUKIUVTXIE-WAYWQWQTSA-N 336.345 4.506 0 1 EJAF Fc1cccc([C@H]2C[C@H]2c2nc3ccc(F)c(Br)c3[nH]2)c1 587162728 YNSDNLVBYLMXLB-GHMZBOCLSA-N 349.178 4.875 0 1 EJAF Cc1ccc2nc([C@@H](NC(=O)OC(C)(C)C)C3CCCC3)[nH]c2c1 587225319 KJNLTYBTDVBIHB-INIZCTEOSA-N 329.444 4.627 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C(F)(F)F)ccc1C)O2 587381710 JZTAIVNHBFVBLI-INIZCTEOSA-N 335.325 4.611 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(C)=COc2ccccc21 587488370 QJWPKXUXEBHGPG-NRFANRHFSA-N 336.387 4.502 0 1 EJAF CC(C)[C@@H]1CCC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587601905 GDGMDBUZQSCLIC-RRMPHLOHSA-N 338.403 4.549 0 1 EJAF CCCOc1cccc(Cc2nc3cc(Cl)nc(Cl)c3[nH]2)c1 587779288 YBQYAKZXBQIQGP-UHFFFAOYSA-N 336.222 4.644 0 1 EJAF O[C@H](c1ccc(F)cn1)C1(c2ccc(Cl)c(Cl)c2)CCC1 653822816 JTOYOLXXCATBKR-OAHLLOKOSA-N 326.198 4.683 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2ccc3ccccc3n2)N1 962949423 MEILEYDDMKPMSF-QMHKHESXSA-N 341.458 4.904 0 1 EJAF Cc1c(C(=O)Nc2ccccc2)cnn1-c1cc(Cl)ccc1Cl 1772631088 ASVWJSOOXBZWCX-UHFFFAOYSA-N 346.217 4.740 0 1 EJAF COC(=O)[C@]1(C)CCC[C@@]2(C)c3ccc(O)c(C(C)C)c3CC[C@@H]12 6256941 VEJJMTHWRMKGKN-JRGCBEDISA-N 330.468 4.699 0 1 EJAF biogenic C[C@H]1[C@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1 27332293 FJRARMQVERMSNJ-NMNUPHIUSA-N 335.491 4.767 0 1 EJAF in-vivo O=C(NCc1ccccc1)[C@@H]1CCC[C@H]1c1cc(-c2ccccc2)on1 45245690 KSSJZRQAOVZOSH-RTBURBONSA-N 346.430 4.542 0 1 EJAF CC(=O)c1ccc(N2C(=O)c3ccccc3NC23CCCCC3)cc1 49808568 YQHFJNMYNCXXRR-UHFFFAOYSA-N 334.419 4.622 0 1 EJAF COC(=O)c1c(Cc2ccccc2)c(C)nc2ccc(Cl)cc12 72105488 AUJCMJBMZJWGMW-UHFFFAOYSA-N 325.795 4.574 0 1 EJAF CC(C)(C)c1ccc(Nc2nc3cc(O)c(C(=O)O)cc3s2)cc1 473249622 XAUKAHDZDUPZMA-UHFFFAOYSA-N 342.420 4.741 0 1 EJAF Fc1cc(Br)cc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12 586883480 KISWFIAPFQZROS-OXKORPGDSA-N 349.247 4.932 0 1 EJAF COc1cc2nc(-c3cccc(-c4ccc(O)cc4)c3)[nH]c2cc1OC 586898536 OXZKOYOWYBGYCV-UHFFFAOYSA-N 346.386 4.620 0 1 EJAF Cc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)o1 586989965 BLANRQRWLJAMKB-UHFFFAOYSA-N 327.339 4.720 0 1 EJAF COc1cc2nc([C@@H](C)Oc3ccc(Cl)cc3C)[nH]c2cc1C 587068076 YBXJQRUIAUZPCV-GFCCVEGCSA-N 330.815 4.982 0 1 EJAF Cc1c(-c2nc3c(Cl)ccnc3[nH]2)cc(-c2ccc(F)cc2)n1C 587165891 OUYQAARTTINVFK-UHFFFAOYSA-N 340.789 4.731 0 1 EJAF COc1cc2nc([C@@H](C)CSc3ccc(F)cc3)[nH]c2cc1OC 587170632 RYOMMJBDFGLJAA-NSHDSACASA-N 346.427 4.615 0 1 EJAF CCCOc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Cl 587377887 ZTOGPRQQNHUOAL-SFHVURJKSA-N 345.826 4.726 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(c1cccc(Cl)c1Cl)[C@@H](C2)C3=O 587419865 MZEDIESANGPMDR-KPZWWZAWSA-N 349.213 4.665 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(F)c(C)c1F)CC2=O 587466130 LVZNAVOCWDJNDJ-KRWDZBQOSA-N 332.346 4.638 0 1 EJAF COc1cccc2cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)[nH]c12 587522923 FWURPDMCGJSOCC-FQEVSTJZSA-N 347.414 4.762 0 1 EJAF C[C@@H]1CCC[C@@H](C)C12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587601570 DOEMQRNCJLWNDD-LBTNJELSSA-N 338.403 4.549 0 1 EJAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(Cl)c(F)c1 587871436 XAXQEXYSQLULBY-UHFFFAOYSA-N 334.753 4.870 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2cc(Cl)c(F)c(F)c2[nH]1 587930806 PWNKNHJTXYVHJK-MLCYQJTMSA-N 348.780 4.948 0 1 EJAF CC(C)[C@@]1(c2ccc(F)cc2)c2ccc(F)cc2C[C@H]2CCCN21 963093971 KVWZCXQFBPDERV-TZIWHRDSSA-N 327.418 4.885 0 1 EJAF COc1ccc([C@H](C)[C@]2(C)c3ccc(F)cc3C[C@H]3CCCN32)cc1 963110147 MRUWYJQDOUCFNA-VQPPSCEASA-N 339.454 4.874 0 1 EJAF CN(C)c1ccccc1C(=O)Nc1cccc(Oc2ccc(O)cc2)c1 1857745702 RMMBTERGZXEOFW-UHFFFAOYSA-N 348.402 4.503 0 1 EJAF c1ccc(-c2cc3c(Nc4ccc5c(c4)OCCO5)nccc3[nH]2)cc1 74386913 RTGRALXJRJSOKT-UHFFFAOYSA-N 343.386 4.745 0 3 EJAF Clc1ccc(Cn2c(NCc3ccco3)nc3ccccc32)cc1 513181 POWWRQQWBXNNJP-UHFFFAOYSA-N 337.810 4.943 0 1 EJAF CCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1cc[nH]n1 13472104 NWQQISLGQHAREL-UHFFFAOYSA-N 340.450 4.973 0 1 EJAF C[C@H](C1=C(CCN(C)C)Cc2ccc(Cl)cc21)c1ccccn1 13493459 LQOJFNRTYZDTBR-AWEZNQCLSA-N 326.871 4.800 0 1 EJAF Cc1cccc(NC(=O)Nc2ccc3c(-c4cnco4)cn(C)c3c2)c1 13819527 ZKNNRXDMCKJMDQ-UHFFFAOYSA-N 346.390 4.786 0 1 EJAF CCOC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1 27717069 YXILDSPXTJTSFQ-UHFFFAOYSA-N 326.783 4.574 0 1 EJAF CC[C@@H](COC1C[C@@H]2CC[C@H](C1)N2C)Sc1ccc(Cl)cc1 29411423 JIEBINWHNMRBRY-WFVVYAPDSA-N 339.932 4.853 0 1 EJAF CO[C@]1(C)C[C@]23CC[C@H]4[C@@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 100779920 VYVVNCBNYVCVGC-YRIJDMTNSA-N 334.500 4.889 0 1 EJAF endogenous,in-man CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2ccc(Cl)c(C)c2[nH]1 586962366 DQJFFBIIVWSQSV-GFCCVEGCSA-N 348.859 4.572 0 1 EJAF Cc1ccc2c3c(cc(CCN(C)C(C)C)nc13)-c1ccccc1C2=O 586995971 LJGZPGFOAXPZBM-UHFFFAOYSA-N 344.458 4.637 0 1 EJAF CC(C)(C)c1ccc2nc([C@@H]3SCCc4sccc43)[nH]c2n1 587036467 BZEYYKVBGOJDKU-CQSZACIVSA-N 329.494 4.696 0 1 EJAF COc1ccc2nc([C@H](C)CC(=O)c3ccc(Cl)cc3)[nH]c2c1 587069930 MGVNMLHCGMQBTQ-LLVKDONJSA-N 328.799 4.601 0 1 EJAF Fc1cc(C(F)(F)F)ccc1-c1nc2c(F)cnc(Cl)c2[nH]1 587109346 HWDBERNSSPRMCI-UHFFFAOYSA-N 333.647 4.575 0 1 EJAF COc1cc(Cl)cc(-c2cc3c4c(cccc4n2)CC3)c1OC 587209580 RZNDAYPEZIUFTE-UHFFFAOYSA-N 325.795 4.671 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)CC1(O2)c2ccsc2-c2sccc21 587412856 CZJUOJLISMECBS-UHFFFAOYSA-N 339.441 4.590 0 1 EJAF COc1cccc2c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c[nH]c12 587528131 XCYPFLDUDITBGM-HXUWFJFHSA-N 347.414 4.762 0 1 EJAF O=C(c1c(-c2cccnc2)[nH]c2cc(Cl)c(F)cc12)C(F)(F)F 587629869 LSSCFIVXXRIUNL-UHFFFAOYSA-N 342.679 4.767 0 1 EJAF COc1ccc(C[C@H](C)c2nc3ccc(Cl)c(C)c3[nH]2)cc1OC 587925175 CBSCZGZVGGHFCG-NSHDSACASA-N 344.842 4.888 0 1 EJAF CO[C@H](C)COC1CCC(c2nc3cccc(C(C)(C)C)c3[nH]2)CC1 587950249 AIDFMLOPTWORCJ-QQFBHYJXSA-N 344.499 4.938 0 1 EJAF O=P(O)(O)[C@H](Nc1ccccc1-c1ccccc1)c1ccccc1 1857772524 RBCJMCPHOJDFNX-IBGZPJMESA-N 339.331 4.642 0 1 EJAF COC(=O)/C=C(\C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(CO)=CCC[C@H]12 13400959 IAPLVECSZQBYTP-BENVCIHDSA-N 334.500 4.657 0 1 EJAF COc1cccc(-c2cccc3c2CN(Cc2ccccc2)CC3)c1 28097588 JSLNBECVRGIIRO-UHFFFAOYSA-N 329.443 4.921 0 1 EJAF Nc1nc(N)c2cc(Sc3ccccc3-c3ccccc3)ccc2n1 59720326 USUZXSJHPFTJDL-UHFFFAOYSA-N 344.443 4.612 0 1 EJAF O[C@@](c1ccc(Cl)cc1)(c1cccnc1)c1sccc1Cl 72186456 SBBRWRRRYJXEQQ-INIZCTEOSA-N 336.243 4.734 0 1 EJAF Cc1cccc([C@H](OC2C[C@@H]3CC[C@@H](C2)N3C)c2ccc(F)cc2)c1 140117117 SGOBSDZEJZRANP-JAXLGGSGSA-N 339.454 4.865 0 1 EJAF Clc1ccc(Cl)c(-c2ccc(-c3nc4ncc[nH]c-4n3)o2)c1 587051664 RNGFXIWGOMVPEG-UHFFFAOYSA-N 331.162 4.538 0 1 EJAF Cc1cc2nc(-c3ccnc(SCC(F)(F)F)c3)[nH]c2cc1F 587092605 XETVVVIVUHRQFL-UHFFFAOYSA-N 341.333 4.727 0 1 EJAF COc1cc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)ccn1 587107456 SAMNWFVFJJDMRI-UHFFFAOYSA-N 338.366 4.517 0 1 EJAF Cc1ccc(-c2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)o2)cc1 587412313 MVRWJOFLKUIUAR-FQEVSTJZSA-N 333.387 4.852 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1c[nH]c3ccc(F)cc13)CC2=O 587472675 UVOQFRLVFACQDD-IBGZPJMESA-N 339.366 4.672 0 1 EJAF Cc1cnc(Cl)c2[nH]c(COc3cccc(OCC(C)C)c3)nc12 587565759 JURWEWOJSVFNJO-UHFFFAOYSA-N 345.830 4.534 0 1 EJAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1 587784786 JGJJMMFIHGUBLS-ROUUACIJSA-N 342.398 4.660 0 1 EJAF COc1cccc([C@H](C)Cc2nc3cc(Cl)c(Cl)nc3[nH]2)c1 587929612 CAQUMHIADQKJJU-SECBINFHSA-N 336.222 4.620 0 1 EJAF O=C(O)[C@H]1CNCC[C@H]1CCC/C=C/c1ccccc1-c1ccccc1 653739113 UNEHRSDPAQUURC-WISCCHKTSA-N 349.474 4.847 0 1 EJAF CN[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]24CN[C@@H](C)[C@]2(C)CC[C@@H]34)C1 2356407488 CKPZGHINUKTWEX-UMTOXASFSA-N 342.571 4.515 0 1 EJAF Cc1[nH]c2ccccc2c1C(=O)c1cc(Cc2ccccc2)sc1N 95568717 MSQZEXRLDYUIGY-UHFFFAOYSA-N 346.455 4.942 0 3 EJAF Clc1ccc2c(NC[C@H]3CCCN4CCCC[C@H]34)ccnc2c1 5519360 WIDHQBLDUCVKSN-AUUYWEPGSA-N 329.875 4.565 0 1 EJAF c1ccc(-c2ccc(C3=Nc4ncnn4[C@H](c4ccco4)C3)cc2)cc1 13127189 YSGWVCHASUNRQV-IBGZPJMESA-N 340.386 4.652 0 1 EJAF COc1cc2c(cc1CC=C(C)C)[C@@H]1COc3cc(O)ccc3[C@@H]1O2 15115214 PTLWUVYNMMFIEH-UWJYYQICSA-N 338.403 4.519 0 1 EJAF biogenic CCc1cc2c(ncc3c(O)n(-c4ccc(Cl)cc4)nc32)s1 26578773 KHQXSEXOYBTGDJ-UHFFFAOYSA-N 329.812 4.557 0 1 EJAF C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCCC[C@@H]3C)[C@@H]12 28014130 ADHSKYZRIOAFEG-LWRBVXSGSA-N 347.543 4.645 0 1 EJAF C[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccccn2)c2ccccc21 29123844 XYDSPGLRVDZZBA-RUAUKMDKSA-N 326.399 4.730 0 1 EJAF O=C1CS[C@@H](c2cc3ccccc3nc2Cl)N1c1ccccc1 38243943 XFUXUZPQOOQLRA-SFHVURJKSA-N 340.835 4.667 0 1 EJAF CC(C)CCC[C@H](C)CCNCCNC12CC3CC(CC(C3)C1)C2 49055619 RCCJBGBGOFXTKU-RLQPZKOJSA-N 334.592 4.987 0 1 EJAF COc1ccccc1Oc1cc(N[C@@H](C)CCc2ccccc2)ncn1 82067601 BIPXEJMMIVUYLN-INIZCTEOSA-N 349.434 4.711 0 1 EJAF O=C(O)C[C@@H](CC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1 95572837 KMHIYWFWRFEIOI-CQSZACIVSA-N 336.309 4.537 0 1 EJAF c1ccc(OCc2nnc(CC3CCCC3)n2-c2ccccc2)cc1 95593423 YXDWQVFHROLZHH-UHFFFAOYSA-N 333.435 4.579 0 1 EJAF O=C(O)c1cccc2nc(Nc3cccc(Cl)c3)c3cccn3c12 96923838 CWLAQLCEQKPKSH-UHFFFAOYSA-N 337.766 4.583 0 1 EJAF Clc1cccc(Oc2cncc(C3=C[C@H]4CNC[C@H](C3)C4)c2)c1 101576390 SJGHGXWQPNNDCN-KBPBESRZSA-N 326.827 4.540 0 1 EJAF COc1ccccc1[C@H]1C2=C(O)CCCC2=Nc2nc3ccccc3n21 103538399 WKABNENXFFAOPW-FQEVSTJZSA-N 345.402 4.716 0 1 EJAF COc1cc(O)c(Cc2ccc(O)cc2)c(/C=C\c2ccccc2)c1 213511335 NXGAFUCUPABQGK-YFHOEESVSA-N 332.399 4.868 0 1 EJAF Clc1ccc(-n2cccc2)cc1-c1nc2c(Cl)ccnc2[nH]1 587050039 LYWSDFNBBVFTFH-UHFFFAOYSA-N 329.190 4.722 0 1 EJAF Cc1cc2nc(CCCOc3ccc(Cl)cc3C)[nH]c2cc1F 587066110 IRKKAEGBCKHGLV-UHFFFAOYSA-N 332.806 4.984 0 1 EJAF CC(C)(C)c1ccc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c2n1 587080764 PJMNZDMXIWATJD-CQSZACIVSA-N 327.815 4.585 0 1 EJAF FC(F)=C(C[C@H]1CCCN1)c1nc2cc(Cl)c(Cl)cc2[nH]1 587089157 YIIQGJXXUBQWBI-SSDOTTSWSA-N 332.181 4.619 0 1 EJAF O=C1C[C@@](c2ccccc2)(C(F)F)Oc2c1ccc1c2CCCC1 587508133 SCVHSWIFAOPENC-HXUWFJFHSA-N 328.358 4.691 0 1 EJAF Cc1ccc(CNC(=O)c2c(C)[nH]c3c(C)cc(Cl)cc23)cc1 587627190 PCVALXWSORGTDA-UHFFFAOYSA-N 326.827 4.677 0 1 EJAF O=C(Nc1cccnc1)c1c(-c2ccccc2)[nH]c2cc(F)ccc12 587635169 HWYOSLUJLVJKPO-UHFFFAOYSA-N 331.350 4.621 0 1 EJAF O=c1c2cc(Cl)ccc2cnn1-c1ccc(Oc2ccccc2)cc1 587652767 JBQBVJYLUDDOMC-UHFFFAOYSA-N 348.789 4.831 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C)C2CCCC2)N1 587822027 ZHPOZRYJVDCXHJ-CZIZLABSSA-N 340.280 4.990 0 1 EJAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2ccc(SC)cc2[nH]1 587926526 HYYDFSZLFQMOHI-AWEZNQCLSA-N 342.464 4.844 0 1 EJAF CCc1oc2ccccc2c1C(=O)c1ccc(Br)c(O)c1 1857609852 QFZFCAPLDZETOW-UHFFFAOYSA-N 345.192 4.694 0 1 EJAF COC(=O)C(C)=CCC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@@]2(C)O 2356424397 UNFTVMJTTNSCEE-XGAGZNTDSA-N 336.516 4.880 0 1 EJAF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@H](C)[C@]12C 2356681018 BRYHBHIVFOXTSH-WHQNNVSFSA-N 330.424 4.777 0 1 EJAF O=c1[nH]c2ccccc2cc1-c1csc(-c2ccc(Cl)cc2)n1 14974765 YUQGULJDOSMJFH-UHFFFAOYSA-N 338.819 4.972 0 1 EJAF COc1cc([C@H]2CC(=O)Oc3ccc4cc(C)ccc4c32)ccc1C 29151421 WOXVBKCUCGMQEY-GOSISDBHSA-N 332.399 4.906 0 1 EJAF CC1(C)[C@@H](O)CC[C@]2(C)C[C@H](Cc3cccc(C(=O)O)c3)CC[C@@H]12 29391373 XUUINXDWHYSYFH-QUJKESNLSA-N 330.468 4.531 0 1 EJAF COc1ccc([C@@](C)(O)/C=C/[C@@H]2C(C)=CCCC2(C)C)cc1OC 49053994 JIVCFKZITIYAMD-QDLCROGZSA-N 330.468 4.850 0 1 EJAF NCCSC(c1ccccc1)(c1ccccc1)c1cccc(F)c1 84619822 CNCPMYTWEVRWCC-UHFFFAOYSA-N 337.463 4.810 0 1 EJAF COc1c(C2=NO[C@@H](c3ccccc3)C2)ccc2c1C=CC(C)(C)O2 96142513 FOPBKSWBMQBQPU-LJQANCHMSA-N 335.403 4.745 0 1 EJAF CC(C)c1ccc(-c2ccc(C(F)(F)P(=O)(O)O)cc2)cc1 96284999 SETPZAFCZFNNGB-UHFFFAOYSA-N 326.279 4.704 0 1 EJAF COC(=O)/C=C(/C)CC[C@H]1C(C)=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C 238749420 QQTXANYFILYUKH-QMFPOKAVSA-N 334.500 4.656 0 1 EJAF Cc1oc2c(c1-c1nc3cccc(C(F)(F)F)c3[nH]1)C(=O)CCC2 586903483 KNBKBRBFXQUITB-UHFFFAOYSA-N 334.297 4.669 0 1 EJAF Cc1nc(-c2ccccc2)sc1Cc1nc2cc(F)cc(F)c2[nH]1 587010833 DGSXHKWORZMUMT-UHFFFAOYSA-N 341.386 4.864 0 1 EJAF CCOC(=O)c1ccc2[nH]c(-c3cc4c(s3)CC[C@@H](C)C4)nc2c1 587033740 LIABWSZYEDSHLX-LLVKDONJSA-N 340.448 4.593 0 1 EJAF O=C(Nc1ccccc1Cl)c1nc2cc(Cl)c(Cl)cc2[nH]1 587060643 QUQALCZPVWIEOA-UHFFFAOYSA-N 340.597 4.775 0 1 EJAF CO[C@H]1CCCc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587099420 HYHGVSDHQVAYBY-KRWDZBQOSA-N 329.399 4.778 0 1 EJAF Fc1cccc([C@H]2C[C@H]2c2nc3cc(Br)cc(F)c3[nH]2)c1 587161457 OGDGRQKLBCVIFX-VXGBXAGGSA-N 349.178 4.875 0 1 EJAF Cc1nn(-c2ccccc2)c(C)c1-c1cc2c3c(cccc3n1)CC2 587211558 UCJOUHCXIRDDLF-UHFFFAOYSA-N 325.415 4.803 0 1 EJAF C[C@@]1(CCC2CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351579 GRAWISUBGZOHBZ-CTNGQTDRSA-N 340.394 4.839 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(C(C)C)c3ccccc13)O2 587390764 NVHFDVNZJRTUMS-FQEVSTJZSA-N 334.419 4.819 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc3cc(C)ccc3n1C)CC2=O 587475018 KCBRKOCUKNRIEA-NRFANRHFSA-N 349.430 4.851 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC2C[C@H]3CC1C[C@@H](C2)C3 587478626 GUOKBBKAXDKKIP-XLNLIADNSA-N 340.463 4.895 0 1 EJAF CCCCCC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601113 DTUGUFQSIDWIQS-WMZOPIPTSA-N 326.392 4.693 0 1 EJAF Cc1cc(Cl)cc2c(CC(=O)O)c(-c3ccc(F)c(F)c3)[nH]c12 587625016 YLESXXDEIJPOBQ-UHFFFAOYSA-N 335.737 4.702 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC23CCCC3)N1 587831187 WJMPPCAQRLPFLX-PIGZYNQJSA-N 338.264 4.672 0 1 EJAF Cc1ccnc2c1CCN[C@@]2(CCc1ccccc1)c1cccc(F)c1 963066398 HGLRQTVWRUJBDT-QHCPKHFHSA-N 346.449 4.551 0 1 EJAF COc1cccc([C@H](O)c2nc(-c3ccc(F)c(Cl)c3)cs2)c1 61902396 NYWABKJQDHWUEQ-INIZCTEOSA-N 349.814 4.693 0 3 EJAF COc1ccc(-c2ccc(C(=O)NCC3CC3)c3occc23)c(C)c1 61929444 VXKTWYXKROFWQU-UHFFFAOYSA-N 335.403 4.557 0 3 EJAF CC(C)c1ccc(CN2C(=O)[C@H](n3cccc3)c3ccccc32)cc1 206026564 MSVXIUSDFQHOOZ-OAQYLSRUSA-N 330.431 4.748 0 3 EJAF CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc(Cl)cc1Cl 366770 LMSXDUGVGOVTPB-QGZVFWFLSA-N 333.218 4.691 0 1 EJAF CCOC(=O)c1oc2cc(-c3ccc(Cl)cc3)cc(O)c2c1C 28359233 IVDYNRPSJCFHCO-UHFFFAOYSA-N 330.767 4.944 0 1 EJAF COC(=O)CCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1 28822082 MEQFGAHLVVEHPA-UHFFFAOYSA-N 326.436 4.907 0 1 EJAF COc1cc(COc2ccc3c(c2)C(C)=CC(C)(C)N3)cc(OC)c1 45300950 BMRGQLLFZGCQMO-UHFFFAOYSA-N 339.435 4.890 0 1 EJAF CC(C)(C)c1ccc(-c2coc(CCC(=O)Nc3ccccn3)n2)cc1 70463014 HPSBEEBYXAGXOV-UHFFFAOYSA-N 349.434 4.605 0 1 EJAF Cc1cnc(-c2cnc(NC3CCCCC3)nc2-c2ccccc2)o1 82162518 RJEQDUCQXGIDJN-UHFFFAOYSA-N 334.423 4.852 0 1 EJAF COc1ccc2cc(COC[C@H](C)[C@@H](O)CCC(C)C)ccc2c1 103258414 MZAPKSOLBXUAIP-KKSFZXQISA-N 330.468 4.798 0 1 EJAF O=C(Nc1ccc([C@H]2CCCNC2)cc1)c1ccc(Cl)c(Cl)c1 117721914 WJCOEQGELCLNAO-AWEZNQCLSA-N 349.261 4.713 0 1 EJAF Cc1ncnc(C)c1-c1ccc(Oc2nccc3[nH]ccc23)cc1F 144803958 LKTBXWQYZLJCQS-UHFFFAOYSA-N 334.354 4.568 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(CCCC(F)(F)F)CC2=O 587459633 FABHNDKFMBEJGU-MRXNPFEDSA-N 330.346 4.801 0 1 EJAF O=C1C[C@@H](c2cccc3ncccc23)Oc2c1ccc1c2CCCC1 587524142 JHTGFOKMKHGXJM-NRFANRHFSA-N 329.399 4.820 0 1 EJAF C[C@H](c1ccccc1)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601441 FZVNBIMEPUOGIE-YFYZNPQRSA-N 346.382 4.526 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC2(C)CC2)N1 587815119 YPBLJAKGIXXTGH-QLJPJBMISA-N 326.253 4.528 0 1 EJAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2ccc3ncccc3c2[nH]1 587926612 JUGXCEZJUZWBLK-CQSZACIVSA-N 347.418 4.670 0 1 EJAF Cc1ccc(C)c(Cc2nc3ccc(F)c(Br)c3[nH]2)c1 587958434 BTKOBROFXDFDSR-UHFFFAOYSA-N 333.204 4.672 0 1 EJAF CC/C(=C\c1nc2cc3c(cc2[nH]1)NC(=O)CC3)c1ccc(C)cc1 587968547 UKXFERHFOGYSJF-SDNWHVSQSA-N 331.419 4.707 0 1 EJAF Fc1ccc([C@H]2Nc3cccnc3[C@H]3c4ccccc4C[C@@H]23)c(F)c1 653738043 FJELRMRUJPFSSC-LSTHTHJFSA-N 334.369 4.831 0 1 EJAF CCOc1ccnc(-c2cc(/C=C/c3cccc(N)c3)ccc2O)c1 1857560198 RITDXJVHDQVTKG-VOTSOKGWSA-N 332.403 4.606 0 1 EJAF Cc1[nH]c2ccccc2c1[C@@H]1C(c2ccccc2)=NN=C(C(C)C)N1O 4452490 UPVANIXFMGVBAR-HXUWFJFHSA-N 346.434 4.681 0 3 EJAF CCN(CC)CCCC[C@H](C)Nc1nc(C)nc2cc(Cl)ccc12 5470927 YMVURRIQICYWDG-AWEZNQCLSA-N 348.922 4.904 0 1 EJAF biogenic C[C@H](Nc1nc(C(F)(F)F)nc2ccccc12)c1ccc(F)cc1 14945725 RVQKMWXWYAWUAY-JTQLQIEISA-N 335.304 4.961 0 1 EJAF O=C(NCc1ccccc1)C1=CC2c3ccccc3C1c1ccccc12 26943753 JLXYPOYITZTAHY-UHFFFAOYSA-N 337.422 4.520 0 1 EJAF CC1(C)CC/C(=C/c2ccc(Cl)cc2)C[C@]1(O)Cn1ccnc1 39422347 DMYSWZSVMPWRKX-QMDZLVRISA-N 330.859 4.561 0 1 EJAF N[C@](c1ccc(Cl)cc1)(c1cccnc1)c1ccccc1Cl 72102463 ISDDYLQQZJPIMF-GOSISDBHSA-N 329.230 4.639 0 1 EJAF c1ccc2c(c1)[C@@H]1c3cccc[n+]3[C@@H]2CC1(c1ccoc1)c1ccoc1 100722056 PRRZGMSIGMHVJD-FGZHOGPDSA-N 340.402 4.585 0 1 EJAF Cc1ccc(/N=c2\nc(-c3ccc(Cl)cc3)n(C)s2)cc1C 103168900 RYVMTHCIBPMCDM-HTXNQAPBSA-N 329.856 4.651 0 1 EJAF Cc1ccc(N(C)C)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 169699961 PXVCHFANOLWOEZ-UHFFFAOYSA-N 345.446 4.625 0 1 EJAF CC[C@@H](C)C(=O)c1c(O)cc2c3c1O[C@@]1(C)CC[C@H]([C@H]3C1)C(C)(C)O2 473123160 TUKVZWXNGANXHO-WPGAZNDASA-N 344.451 4.827 0 1 EJAF Cc1ccc2c(ccc3nc([C@@H]4C[C@]45CCc4ccccc45)[nH]c32)n1 586893508 ZQZYYKANKGHRFS-JTSKRJEESA-N 325.415 4.791 0 1 EJAF Oc1cccc(CCc2nc3ccc(OCc4ccccc4)cc3[nH]2)c1 586896735 WPCKRSOALSMLHS-UHFFFAOYSA-N 344.414 4.633 0 1 EJAF CC[C@@H](Oc1ccccc1Cl)c1nc2cc(OC)c(OC)cc2[nH]1 587062585 VUJXSSKGGASKTD-CQSZACIVSA-N 346.814 4.764 0 1 EJAF CC(=O)c1ccc(-c2cc(-c3nc4cc(C)cnc4[nH]3)ccc2F)cc1 587139796 WZGOVFSEZHEJMX-UHFFFAOYSA-N 345.377 4.942 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1csc(C(C)(C)C)n1)CC2=O 587492819 CTGRRIVNUUAXPF-MRXNPFEDSA-N 345.464 4.805 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](CCC(F)(F)F)N1 587711709 YIUIEILWOVBZJE-JVXZTZIISA-N 340.158 4.506 0 1 EJAF CCOc1ccc(OCC)c(-c2nc3cc(Cl)cc(C)c3[nH]2)c1 587777851 GCRZVMBLLHGGNX-UHFFFAOYSA-N 330.815 4.989 0 1 EJAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)[C@@H](C)C[C@H]32)C1 2356321686 KXXNUNSCEDGUDA-WZSWJMIZSA-N 346.511 4.776 0 1 EJAF CC(=O)[C@@H]1[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356826031 HVIVDPYRAVUDEJ-CBBWIZMZSA-N 328.496 4.970 0 1 EJAF O=C1C[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H]1Cc1ccccc1 13301364 ZHMWAECVOGMYGO-AKFKNWHVSA-N 341.454 4.890 0 1 EJAF COc1cccc(-c2n[nH]c(CCc3ccc(Cl)c(Cl)c3)n2)c1 13589623 XWWBFQPWVXANHQ-UHFFFAOYSA-N 348.233 4.572 0 1 EJAF Brc1ccc2c(c1)[C@H](Nc1nc3ccccc3[nH]1)CCC2 40834776 YZTVKYVCOFHLKO-CQSZACIVSA-N 342.240 4.815 0 1 EJAF FC(F)(F)c1ccc([C@@H](NCC2CCCCC2)c2cnccn2)cc1 72184442 WJGPOZGLMDLXFK-GOSISDBHSA-N 349.400 4.755 0 1 EJAF Brc1cccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c12 586886739 QEJLXIXMGNQSME-UGSOOPFHSA-N 339.236 4.697 0 1 EJAF Clc1ccccc1NCc1nc2cccc(Br)c2[nH]1 587060232 GWYBEZRNNVJQNF-UHFFFAOYSA-N 336.620 4.591 0 1 EJAF COc1cccc(-c2cc(F)cc(-c3nc4ccc(C)nc4[nH]3)c2)c1 587160664 YURZTKKJXNKALH-UHFFFAOYSA-N 333.366 4.748 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@H](C(F)(F)F)C1)CC2=O 587464557 SOQZRUOFUNSZDQ-GTNSWQLSSA-N 342.357 4.801 0 1 EJAF COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(Cl)c1 587506805 PERRZMUXQRRDDI-LJQANCHMSA-N 342.822 4.934 0 1 EJAF CC(=CC(=O)O)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=C(C(=O)O)C[C@@H]21 2356408102 UZIPABCOXUVYCL-SFNSOECISA-N 334.456 4.661 0 1 EJAF COC(=O)C=C(C)C[C@H](O)[C@@]1(C)C2=C(CC[C@H]1C)C(C)(C)CCC2 2356454111 ZFYQTYYYCYTQSH-FYINFDKHSA-N 334.500 4.800 0 1 EJAF CC[C@@H](C)CNC(=O)c1oc(=O)c2ccccc2c1-c1ccc(C)cc1 201441786 RXUAXCFYNZRFMJ-CQSZACIVSA-N 349.430 4.544 0 3 EJAF CCCN(CCC)c1c(C)nc2c(OCc3ccccc3)cccn12 26163384 VPRSIRUJPGURMM-UHFFFAOYSA-N 337.467 4.848 0 1 EJAF Cc1ccccc1NC(=O)c1ccccc1Cn1ccc2cnccc21 28571256 OVCFBVYDPWTHRG-UHFFFAOYSA-N 341.414 4.645 0 1 EJAF CC(=O)O[C@]12CC[C@@H](C)[C@H]1[C@@H]1[C@H](/C(C)=C\CC=C(C)C)C[C@@H](O)[C@@]12C 39093624 UDHWEAKXOZWSLH-HUMGGLBMSA-N 346.511 4.654 0 1 EJAF CC(C)(C)OC(=O)N1CCC(C2CCN(c3ccccc3)CC2)CC1 71331296 FJRWMVVJEPYPMD-UHFFFAOYSA-N 344.499 4.550 0 1 EJAF C[C@@H](CNc1cc(-c2cc(F)cc(F)c2)ncn1)c1ccccc1 82162143 VDUXXQHTHWWAIK-ZDUSSCGKSA-N 325.362 4.637 0 1 EJAF CC[C@H](C)C(=O)c1c(O)cc(O)c2c1O[C@]1(C)CCCC(C)(C)[C@H]1C2 95578926 OHOUGQQSZUNTBK-CFTTWAEZSA-N 346.467 4.847 0 1 EJAF N=C(Cc1ccc2[nH]cc([C@@H]3CN4CCC3CC4)c2c1)c1cccs1 96177597 OPLXDXGDWQVBPV-GOSISDBHSA-N 349.503 4.649 0 1 EJAF CC(=O)SCCc1cnc2c(C)ccc3c2c1-c1ccccc1C3=O 587101217 DJIPFMDVWOFDIL-UHFFFAOYSA-N 347.439 4.577 0 1 EJAF CC[C@@H](Oc1ccccc1F)c1nc2ccc(Br)cc2[nH]1 587154255 AQNYTBNHMDHYES-CQSZACIVSA-N 349.203 4.995 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H]([C@H]1CCCc3ccccc31)CC2=O 587477605 DTLORELFAYNTFM-HRAATJIYSA-N 336.431 4.799 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@@H]2CCCC[C@@H]2C1(C)C 587481434 MDBRZXKUQDIXFE-GCKMJXCFSA-N 328.452 4.895 0 1 EJAF CCCOc1cccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c1 587483288 QAHTYLKINDWHMM-FQEVSTJZSA-N 340.419 4.840 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CCC)(c1ncccc1C)CC2=O 587484985 HRKSWXKTMWDYSL-NRFANRHFSA-N 339.435 4.709 0 1 EJAF Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cnc1Cl 587498597 JDGBRNWKKDTKIX-QGZVFWFLSA-N 327.811 4.629 0 1 EJAF C[C@H](C(=O)O)c1c(-c2ccccc2F)[nH]c2cc(Cl)c(F)cc12 587629361 MAHKODPWDONMSV-QMMMGPOBSA-N 335.737 4.955 0 1 EJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ncccc1C 587865532 AQEHBPCPZOWOGV-UHFFFAOYSA-N 347.340 4.660 0 1 EJAF CO[C@H](C)COC1CCC(c2nc3ccc4c(c3[nH]2)CCCC4)CC1 587952587 UFTFWGAHPIJVDI-ODIFPOPNSA-N 342.483 4.519 0 1 EJAF COc1cc2c(cc1OC)[C@H](C1=C(C)C=CCC1(C)C)N(C)[C@H](C)C2 962570823 NVQKQKDYQXZIEB-QVKFZJNVSA-N 341.495 4.924 0 1 EJAF O=C(O)c1cc(-c2ccc(-c3ccccn3)cc2)nc2ccccc12 1250511432 MUZYLLKDTLIJMF-UHFFFAOYSA-N 326.355 4.662 0 1 EJAF Cc1cccc(-n2s/c(=N/C3CCCC3)nc2-c2ccccc2)c1 13609579 STWKIHXFJLZDTE-QZQOTICOSA-N 335.476 4.753 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@H](O)[C@H](C)C[C@@H]21 26011786 CIVSDEYXXUHBPV-DZUCGIPZSA-N 332.484 4.787 0 1 EJAF Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O 95557800 DZHLAHOIYQLAQU-UHFFFAOYSA-N 338.410 4.875 0 1 EJAF CCc1ccccc1CO[C@@H]1[C@H]2OCc3ccccc3[C@H]2O[C@@H]1CC 103282128 MHXLGMLVZOLHQH-CZYKHXBRSA-N 338.447 4.583 0 1 EJAF C[C@H](OC(=O)Nc1ccc([C@@H]2CCNC2)cc1)c1ccc(Cl)cc1 117726748 JYGHXVRFZTUPFO-XJKSGUPXSA-N 344.842 4.727 0 1 EJAF COc1ccc(N2C(=O)C(C)(C)[C@@H]2c2cccc3ccccc23)cc1 169324230 HBKGUWXLKAJJPS-FQEVSTJZSA-N 331.415 4.963 0 1 EJAF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2n1cccn1 253690059 RYIAPGBPXBVXQC-XUCMERPOSA-N 338.495 4.658 0 1 EJAF Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3cncc(C)c3[nH]2)c1 586882425 SMVHKEJRMPOKPW-UHFFFAOYSA-N 341.414 4.781 0 1 EJAF Cc1c(-c2nc3cc(F)cc(F)c3[nH]2)cnn1-c1ccc(Cl)cc1 587076661 YEOORRCJUUTYRF-UHFFFAOYSA-N 344.752 4.656 0 1 EJAF Nc1c(-c2nc3cc(Cl)nc(Cl)c3[nH]2)ccc2ccccc12 587254637 SUUPADKSVJXMEZ-UHFFFAOYSA-N 329.190 4.667 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cnc(Cl)c(C)c1)CC2=O 587460812 KCAVKPMVPXOMQD-LJQANCHMSA-N 345.826 4.582 0 1 EJAF Cc1nc(Cl)ccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587499179 LMDFOJSPGULQBX-KRWDZBQOSA-N 327.811 4.629 0 1 EJAF CCc1cccc2c1OCC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587530455 CEAYPSNZACPVLO-HSZRJFAPSA-N 348.442 4.771 0 1 EJAF Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)N[C@@H](C)c1ccccc1 587631186 ITGQFFBGNAWDJB-JTQLQIEISA-N 330.790 4.760 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC[C@@H](C)C2)N1 587818616 RMRJGKUGMHLJOO-GDLVEWKHSA-N 326.253 4.528 0 1 EJAF Clc1c(Br)cnc2[nH]c(CC3CCCCCC3)nc12 587960366 IBZPTWONELCCFR-UHFFFAOYSA-N 342.668 4.887 0 1 EJAF CCc1ccccc1[C@@]1(C(F)(F)F)NCCc2c1sc(C)c2C 963015547 BQPXTMGVCXZUKS-QGZVFWFLSA-N 339.426 4.879 0 1 EJAF CCc1ccc([C@@H]2CCC[C@]3(C2)NCCc2c(C(=O)O)cccc23)cc1 963120924 HYSPULNIHKZDSN-WZONZLPQSA-N 349.474 4.646 0 1 EJAF O=C(O)[C@@H]1CCCN(CC/C=C/c2ccccc2-c2ccccc2)C1 1857635498 NEDJYMQHYGTIFW-VLUHHTHFSA-N 335.447 4.554 0 1 EJAF COc1c(C(=O)Cc2ccc(F)c(F)c2)ccc2c1C=CC(C)(C)O2 1857761905 SIQRSNSZJCZCCT-UHFFFAOYSA-N 344.357 4.583 0 1 EJAF CC(C)NC(=O)c1c(-c2ccccc2Cl)noc1-c1ccccc1 774799 UPVISIWAARAPNR-UHFFFAOYSA-N 340.810 4.800 0 1 EJAF COc1cccc(-c2nc(Nc3cc(C)[nH]n3)cc3ccccc23)c1 98209371 IREPAVPIORVYOI-UHFFFAOYSA-N 330.391 4.686 0 1 EJAF in-vitro OC1=C2C(=Nc3ccc4ncccc4c3[C@@H]2c2cccnc2)CCC1 104108569 CNBXRENKNSOCNG-IBGZPJMESA-N 327.387 4.844 0 1 EJAF Clc1cnc2[nH]c(CCc3cc4ccccc4o3)nc2c1Cl 586904163 QXMLSCAXIISZHX-UHFFFAOYSA-N 332.190 4.796 0 1 EJAF CCC[C@H]1CCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586992300 VEBKCATTXDOCSF-LBPRGKRZSA-N 329.399 4.982 0 1 EJAF Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2c(C)ccc(C)c2[nH]1 587075617 JQLUWMCZNXDKJR-UHFFFAOYSA-N 336.826 4.994 0 1 EJAF CC(C)C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352447 JHGAQERSZPQVFN-QUCCMNQESA-N 328.383 4.695 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C1CCC(C(F)(F)F)CC1)O2 587383176 RJPSEGKUSRAPHT-MFGLSYLJSA-N 341.373 4.670 0 1 EJAF CC[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)c2cc(C)cc(N)c2O1 587383386 WNZRIPHQMWOEHK-GOSISDBHSA-N 349.352 4.867 0 1 EJAF CCCC[C@@H]1Cc2ccccc2[C@]12CC(=O)c1cc(C)cc(N)c1O2 587407555 KFEHYBPCTWZZPS-ZHRRBRCNSA-N 335.447 4.800 0 1 EJAF COc1cccc(Cl)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587501661 BZGFOXHXDICWKE-SFHVURJKSA-N 342.822 4.934 0 1 EJAF CC[C@H](C)C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600717 PKRUWVXIUBDGDV-QKMWGZLOSA-N 326.392 4.549 0 1 EJAF COc1ccc([C@H](c2ccccc2)c2nc3ccc(OC)cc3[nH]2)cc1 587935142 GQOHDIFUCTXEBV-NRFANRHFSA-N 344.414 4.760 0 1 EJAF COc1ccc(-n2ncc3c2-c2[nH]c4ccccc4c2C(C)(C)C3)cc1 621485783 LFIDWUGVWMIUIO-UHFFFAOYSA-N 343.430 4.863 0 1 EJAF CC[C@@]1(c2ccc(C)s2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962636725 SVPYLCFYHYBYBK-RBZFPXEDSA-N 345.508 4.604 0 1 EJAF CN1C=C[C@@]2(c3ccccc31)c1ccsc1CCN2Cc1ccco1 962716021 TXCVFNFUVKVNOY-OAQYLSRUSA-N 348.471 4.607 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(O)c3ccoc3c2)N1 962953870 WMUAQFQDRHQTHV-XCLFUZPHSA-N 332.403 4.633 0 1 EJAF C[C@H]1CN(CCC(=O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1 13833047 SLBGDXBGWFEPSJ-HTAPYJJXSA-N 343.511 4.531 0 1 EJAF CCCC(=O)O[C@@H]1CCCC[C@@H]1N1CCC(c2ccccc2)CC1 28234839 UVOLQEBBDSSQSE-VQTJNVASSA-N 329.484 4.521 0 1 EJAF CC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc(F)c2C1=O 34222539 UGGRJZORHGIBNC-UHFFFAOYSA-N 325.383 4.873 0 1 EJAF O=C1CN(C(=O)c2cccc(Cl)c2)c2ccccc2-c2ccccc21 40975939 UVVRTNYPCLGFKL-UHFFFAOYSA-N 347.801 4.850 0 1 EJAF CCCCCCc1ccc(C(=O)Nc2ccc3nc(N)[nH]c3c2)cc1 45365149 CWHABASXMVFHLT-UHFFFAOYSA-N 336.439 4.520 0 1 EJAF CC(=O)Oc1cc(-c2ccccc2)c(OC(C)=O)c(-c2ccccc2)c1 71317089 CRDNNJLHCXVFKI-UHFFFAOYSA-N 346.382 4.871 0 1 EJAF CCSCCNc1cc(-c2cccc(-c3ccccc3)c2)ncn1 82160839 DFPQTGKQVJAFPY-UHFFFAOYSA-N 335.476 4.976 0 1 EJAF CN1[C@@H]2CC[C@@H]1CC(O[C@H](c1ccccc1)c1ccccc1F)C2 100834243 FLMFVONYZLSMMT-CBGDNZLLSA-N 325.427 4.557 0 1 EJAF Clc1ccc(CO[C@]2(c3ccccc3)C[C@@H]3CC[C@H](C2)N3)cc1 101300569 LOPJUGWAODIQIC-PMOLBWCYSA-N 327.855 4.667 0 1 EJAF CN1[C@H]2CCC[C@H]1[C@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 169349760 JBONEHVIUFEJGP-SLFFLAALSA-N 343.417 4.696 0 1 EJAF Cc1cnc(Cl)c2[nH]c(-c3ccccc3-c3ccc(O)cc3)nc12 586899113 TZCHJJMBYORXCP-UHFFFAOYSA-N 335.794 4.959 0 1 EJAF C[C@]1(c2nc3cc4ccccc4cc3[nH]2)C=C(c2ccccc2F)NO1 587157380 TZTNSEKDQZGADA-OAQYLSRUSA-N 345.377 4.646 0 1 EJAF CC[C@@H](C)c1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC 587401443 YFEYIKHXIFLMSD-XCLFUZPHSA-N 339.435 4.806 0 1 EJAF CC(C)c1csc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)n1 587534197 BPKCBUQCRMGKEG-KRWDZBQOSA-N 327.449 4.852 0 1 EJAF CC1(C)CCC[C@]2(C1)c1ccsc1CCN2Cc1cccnc1 962994454 DFHXCOTWIWOAHR-FQEVSTJZSA-N 326.509 4.997 0 1 EJAF CC1(C)CC(=[N+]2CCCC2)C=CN1Cc1ccc(Cl)c(Cl)c1 1857536291 XPTPURVIESTFTK-UHFFFAOYSA-N 338.302 4.739 0 1 EJAF Cc1cc(Cl)ccc1[C@@H](O)c1nc(-c2ccccc2Cl)c[nH]1 61928163 GEGFRNHQZDLXCS-MRXNPFEDSA-N 333.218 4.774 0 3 EJAF COc1cccc2c1CC[C@H](CN1CCC(Cc3ccccc3)CC1)C2 13607242 AEUPQCCDJKDASR-NRFANRHFSA-N 349.518 4.755 0 1 EJAF CC(=O)Nc1cccc([C@@H]2CC(=O)Oc3ccc4cc(C)ccc4c32)c1 29151381 VNFNKPFHQZSQCW-IBGZPJMESA-N 345.398 4.548 0 1 EJAF C[C@@H](Oc1ccc2ccccc2c1)c1nnc(S)n1-c1ccccc1 45290543 PUROXYBFVQVSJC-CQSZACIVSA-N 347.443 4.849 0 1 EJAF CC(C)=CCC/C(C)=C\CNCCNC12CC3CC(CC(C3)C1)C2 49110728 MJOAPUNZUDEDFQ-WSVATBPTSA-N 330.560 4.827 0 1 EJAF C[C@@H]1CC[C@@H]2C(C)(C)[C@@H]3C[C@@]12CC[C@@]3(C)OC(=O)Cc1ccncc1 100045725 DPHKDPSHQYZTCI-NPJIIEKKSA-N 341.495 4.798 0 1 EJAF CN1[C@H]2CC[C@H]1CC(O[C@H](c1ccc(F)cc1)c1cccc(F)c1)C2 100834228 MIJCRUAXIVIMFX-IRFCIJBXSA-N 343.417 4.696 0 1 EJAF Cc1ccc(F)cc1-c1ccc2cc(NC(=O)[C@H]3C[C@H]3F)ncc2c1 144389050 IWFDVJZHUXISJH-ZWKOTPCHSA-N 338.357 4.646 0 1 EJAF O=C(c1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2)C1CCCC1 144711744 XNSPYLZNYXAEIQ-IBGZPJMESA-N 346.348 4.838 0 1 EJAF C[C@H]1CCc2sc(-c3nc4cnc(C(F)(F)F)cc4[nH]3)cc2C1 587033200 HAMGPZVMQBYVHA-QMMMGPOBSA-N 337.370 4.830 0 1 EJAF COc1cccc(-c2ccc(-c3nc4cccnc4[nH]3)c(Cl)c2)c1 587051978 HWRALRGDVPSJQH-UHFFFAOYSA-N 335.794 4.954 0 1 EJAF O=C1c2ccccc2-c2cc(CN3CCCCCC3)nc3cccc1c23 587106859 NQFVDNOSEZWIBN-UHFFFAOYSA-N 342.442 4.822 0 1 EJAF CC(C)(C)Oc1cc(-c2nc3ccc(Cl)cc3[nH]2)c(N)cc1F 587136782 VSCXBCUEJPROBC-UHFFFAOYSA-N 333.794 4.782 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](CC1CC1)(c1ccc(Cl)cc1)O2 587376050 BXWXUSUANVJQLH-HXUWFJFHSA-N 341.838 4.891 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)c(Cl)c1)CC2=O 587463103 UCNLROSQHANXMX-GOSISDBHSA-N 346.810 4.713 0 1 EJAF O=C1C[C@@H](c2nc3ccccc3s2)Oc2c1ccc1c2CCCC1 587534963 GRJSJHGZBHQMOZ-KRWDZBQOSA-N 335.428 4.882 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(C(F)F)c(C(=O)c3ccn(C)n3)c2c1 587643516 VHWHGUJHBULVPH-SNVBAGLBSA-N 331.366 4.584 0 1 EJAF CCCC[C@]1(CC)N[C@H](C)Cc2ccc(F)c(Br)c21 587811465 GJBRCDLTYOADLL-BZNIZROVSA-N 328.269 4.918 0 1 EJAF C/C=C/[C@]1([C@H](C)CC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587812582 JFSMUYSSAOLYKB-OVBMAJJJSA-N 340.280 4.940 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CC(C)(C)CC2)N1 587817535 LSRALYNHXRAJFH-GTNSWQLSSA-N 338.264 4.694 0 1 EJAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(F)c(Cl)c1 587871413 WDBSWIVCAIPZEI-UHFFFAOYSA-N 334.753 4.870 0 1 EJAF COc1nccc2nc(/C=C/c3ccccc3Oc3ccccc3)[nH]c12 587949826 KZZBHRNHSXIPMO-VAWYXSNFSA-N 343.386 4.929 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2-c2ncc[nH]2)N1 962961634 XQQCBYMKTFSMKJ-XOBRGWDASA-N 342.446 4.572 0 1 EJAF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)O 2356729392 DPNOTBLPQOITGU-SQNIBIBYSA-N 338.488 4.504 0 1 EJAF COC(=O)/C=C(\C)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(CO)=CCC[C@@H]21 13400969 IAPLVECSZQBYTP-RMEQTXFOSA-N 334.500 4.657 0 1 EJAF CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1C 28825611 UXBYKUXVPASURW-UHFFFAOYSA-N 338.160 4.854 0 1 EJAF O=C(Nc1ccc(Oc2ccccc2)nc1)c1c[nH]c2ccccc12 40934013 KBQZTNRCKHEJQM-UHFFFAOYSA-N 329.359 4.608 0 1 EJAF in-vivo CC(=O)Nc1cc(Nc2cccnc2)cc(-c2cccc3[nH]ccc23)c1 66112734 UFEWXBLFCRPCLG-UHFFFAOYSA-N 342.402 4.932 0 1 EJAF O=C(O)c1c(O)cc(Cl)cc1CCc1ccc2ccccc2c1 95586681 WQVBSWPJXCYLIR-UHFFFAOYSA-N 326.779 4.682 0 1 EJAF Cc1ccsc1-c1cc(-c2ccccn2)nc(-c2ccccn2)c1 238809087 IWIJVIXNLRULQL-UHFFFAOYSA-N 329.428 5.243 0 1 EJAF [C-]#[N+]c1nn(Cc2c(Cl)cccc2Cl)c2cc(C(=O)O)ccc12 261089808 DGYWLQBULWRKEK-UHFFFAOYSA-N 346.173 4.640 0 1 EJAF Cc1nc2nc(-c3ccc(C4CCC4)cc3)[nH]c2cc1Br 586880525 LXIDQZOVBXHJLV-UHFFFAOYSA-N 342.240 4.963 0 1 EJAF Cc1ccc(Cc2nc3ccc(Cl)nc3[nH]2)cc1C(F)(F)F 587095383 WGJRPRJVWDCULZ-UHFFFAOYSA-N 325.721 4.529 0 1 EJAF Cc1nccc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)n1 587098942 XFLGABALPIDXSG-UHFFFAOYSA-N 337.382 4.520 0 1 EJAF Cc1cc2nc(-c3cc(Br)c(F)cc3F)[nH]c2cc1C 587135982 JESSTVSGDZUEPJ-UHFFFAOYSA-N 337.167 4.887 0 1 EJAF Fc1cc(CCc2nc3cc4ccccc4cc3[nH]2)cc(F)c1F 587139127 WZARAFUPGZSJQR-UHFFFAOYSA-N 326.321 4.919 0 1 EJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3cccc(OC(F)(F)F)c3[nH]2)c1 587160425 CGKUEABBINJLCC-RYUDHWBXSA-N 336.288 4.872 0 1 EJAF Cc1cc(F)c2[nH]c(C(C)(C)C(C)(C)NC(=O)OC(C)(C)C)nc2c1 587201128 GULHQYFQNGIEFS-UHFFFAOYSA-N 349.450 4.591 0 1 EJAF Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3cnccc3[nH]2)c1 587240934 LPGMGMVGEOWDJR-UHFFFAOYSA-N 329.407 4.568 0 1 EJAF COc1cc2c3c(c1)O[C@@](CC1CCCC1)(c1ccccc1)[C@@H](C2)C3=O 587445842 OQECUHUVCWXQDQ-CVDCTZTESA-N 348.442 4.918 0 1 EJAF Cn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccc(F)cc21 587508790 QQFZPNYZRPGCLS-NRFANRHFSA-N 349.405 4.903 0 1 EJAF CC1=COc2ccccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587531735 LRNGTALDCVZAEV-QFIPXVFZSA-N 332.399 4.722 0 1 EJAF Cc1[nH]c2cccc(F)c2c1C(=O)Nc1ccccc1Br 587632567 KBMIFPIWQKYKRR-UHFFFAOYSA-N 347.187 4.630 0 1 EJAF c1cncc(-c2cnc3cnc(-c4cc5ccccc5s4)cn23)c1 653767960 HZYWVXNAPLXTLA-UHFFFAOYSA-N 328.400 4.673 0 1 EJAF O=Cc1sc(F)cc1[C@@H]1NCCc2cccc(-c3ccccc3)c21 962666002 SGQXDKRJXPAOJF-FQEVSTJZSA-N 337.419 4.602 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](c2cccc(F)c2)(C2CC2)N1 962950733 SOZVSBGMDWORCH-VGSWGCGISA-N 334.438 4.885 0 1 EJAF CN1/C(=C\C(=O)Nc2cccc(Cl)c2)C(C)(C)c2ccccc21 33403316 PXCUZFLUFFSJBS-ATVHPVEESA-N 326.827 4.590 0 3 EJAF CC(C)(C)c1ccc(C2=C[C@H](c3ccccc3F)n3ncnc3N2)cc1 101722611 KKLNFDGCVQKQJC-LJQANCHMSA-N 348.425 4.771 0 3 EJAF O=C1CC(/C=C/c2ccc(Br)cc2)=Nc2ccccc2N1 2454942 LYJLWAHVOWLNKD-JXMROGBWSA-N 341.208 4.577 0 1 EJAF Cc1cccc(C2(c3cccc(C)c3)C[C@@H]2C(=O)Nc2ccncc2)c1 5337743 MJLKHAZEWYICMC-OAQYLSRUSA-N 342.442 4.643 0 1 EJAF CC(=O)OC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)OC(C)C 29253562 SLKXQCJJIVEGLH-GYMWBFJFSA-N 338.488 4.979 0 1 EJAF Cc1ccc(-c2cc(C[C@H]3CCCC3=O)ccc2[C@@H](C)C(=O)O)cc1 72107681 KYQBXJFBRGTRJO-CRAIPNDOSA-N 336.431 4.762 0 1 EJAF COc1cc(OC)cc(-c2cn(C/C=C(/C)CCC=C(C)C)nn2)c1 73044091 CWVGMCSWIWHKHF-SXGWCWSVSA-N 341.455 4.655 0 1 EJAF CC(=O)O[C@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@@]23CC[C@](C)(C2)[C@@H](O)C[C@H]13 101652564 ORLINPYCQIFYCV-SSEZJGRHSA-N 348.527 4.712 0 1 EJAF Cc1cc(-c2nnc(SCc3ccccc3)o2)c2ccccc2n1 103294806 LSMPBNBVSZLSGZ-UHFFFAOYSA-N 333.416 4.886 0 1 EJAF COc1cccc2c1CCN=C2c1sc2ccccc2c1Cl 144722805 LXGUFSCDFIXGLY-UHFFFAOYSA-N 327.836 4.957 0 1 EJAF c1ccc(Nc2nc(Nc3ccccc3)nc(NC3CCCC3)n2)cc1 216335256 UKESVXRDDMUQPR-UHFFFAOYSA-N 346.438 4.713 0 1 EJAF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](C)(O)C3 238749825 AELNFENJKQXLPW-KYMPNAOUSA-N 348.527 4.713 0 1 EJAF endogenous,in-man Fc1ccc(CNc2cc(N3CCCCC3)nc3ccccc23)cc1 299841012 XIYTUESWMLWKHC-UHFFFAOYSA-N 335.426 4.976 0 1 EJAF CCCC[Si]1(CCCC)c2ccccc2-c2cc([C@H](C)O)ccc21 473124701 ODHFWBUNYVWFQD-KRWDZBQOSA-N 338.567 4.884 0 1 EJAF FC(F)(F)c1cc2nc(-c3cc4ccccc4c(Cl)n3)[nH]c2cn1 587086196 WYRVYKYJTIOUKW-UHFFFAOYSA-N 348.715 4.845 0 1 EJAF O=C1C[C@]2(Cc3ccc(Cl)cc3C2)Oc2c1ccc1c2CCCC1 587497446 AVEUVBLLCDGKAU-OAQYLSRUSA-N 338.834 4.722 0 1 EJAF O=C1C[C@@]2(CCc3c2ccc(F)c3F)Oc2c1ccc1c2CCCC1 587505586 JEKDOURPSWYWIJ-OAQYLSRUSA-N 340.369 4.651 0 1 EJAF CC[C@]1([C@H]2CCOC(C)(C)C2)CC(=O)c2ccc3c(c2O1)CCCC3 587536684 VUDDIZWLXFRGSR-KSFYIVLOSA-N 342.479 4.885 0 1 EJAF COc1cncc2nc(/C=C\c3ccccc3Oc3ccccc3)[nH]c12 587949928 NWJBWBLVBPVMPZ-QXMHVHEDSA-N 343.386 4.929 0 1 EJAF Cc1cc(C)cc(-c2cc([C@@H]3NCCc4cc(C)c(F)cc43)on2)c1 962142807 GBCDSYGKUAKNMM-OAQYLSRUSA-N 336.410 4.641 0 1 EJAF COc1ccc([C@@H](O)c2nc(-c3ccc(F)c(Cl)c3)cs2)cc1 61905054 ZCAMRUKMEUXCQH-MRXNPFEDSA-N 349.814 4.693 0 3 EJAF FC(F)(F)c1cccc(O[C@H](c2ccccc2)C2CCNCC2)c1 13530845 LBZSZXCWZMZMBY-GOSISDBHSA-N 335.369 4.825 0 1 EJAF Cc1cccc(NC(=O)Nc2ccc3c(-c4cnco4)c[nH]c3c2)c1 13819523 MEXFSVFVOVVWNG-UHFFFAOYSA-N 332.363 4.775 0 1 EJAF CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(Cl)cc3)cn12 14961168 XVXKYRDSRYOANW-UHFFFAOYSA-N 338.798 4.828 0 1 EJAF Clc1ccc2oc(SC[C@H]3OCCc4ccccc43)nc2c1 25976068 WIJYKDFEKJVKDS-MRXNPFEDSA-N 331.824 4.887 0 1 EJAF COC[C@@H](Cc1ccc(F)cc1)Nc1nc2cc(C(C)C)ccc2o1 28002940 FBNIXWIFHKSHBQ-QGZVFWFLSA-N 342.414 4.760 0 1 EJAF CC(C)(C)c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1 28825625 HOPCRSLMIVRJDL-UHFFFAOYSA-N 338.160 4.890 0 1 EJAF CC(C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](N)C[C@@H]1C[C@H]3O 29047395 SVBLMEPYJHSLGV-SAFIEXBJSA-N 333.560 4.599 0 1 EJAF CC1(C)C[C@@H](c2nc(-c3cc4ccccc4oc3=O)cs2)CCO1 32266077 CSMQEAWBWHNWJJ-ZDUSSCGKSA-N 341.432 4.589 0 1 EJAF biogenic CCC(=O)[C@@H]1[C@@H](c2ccc3cc(CC)ccc3c2)C[C@H]2CC[C@@H]1N2C 36270690 QOVJLYZOGHRTLX-CUDBPUKSSA-N 335.491 4.948 0 1 EJAF Clc1ccc(COc2cc3nncn3c3ccccc23)c(Cl)c1 40896026 CXKWZOUIIXXPHM-UHFFFAOYSA-N 344.201 4.768 0 1 EJAF Cc1cn(Cc2coc(-c3cccc(F)c3)n2)c(-c2ccccc2)n1 72100878 CLXOQORZSDEGHA-UHFFFAOYSA-N 333.366 4.701 0 1 EJAF CCOP(=O)(OCC)[C@H]1C[C@H](c2cccc3ccccc23)ON1C 95590311 FSYBTSHBCOMMHA-MSOLQXFVSA-N 349.367 4.740 0 1 EJAF CCCC(=O)[C@H]1CC[C@@H]2[C@@H]3CN=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 169714181 SODBQLTWTNWFFE-SMKPUJKUSA-N 343.511 4.628 0 1 EJAF COc1ccc2cc([C@H](C)C(=O)OCC[Si](C)(C)C)ccc2c1 170130245 ZNDRMBGZDWQVIT-AWEZNQCLSA-N 330.500 4.833 0 1 EJAF CO[C@@H]1O[C@H]2OC[C@@H](CCC=C(C)C)[C@@H]3CC/C(C)=C/C/C=C/1[C@H]32 238769069 KAYSVGOCNJQKMY-QEAJPVFGSA-N 332.484 4.997 0 1 EJAF Cc1ccc2c3c(c([C@H]4CCCOC4)cnc13)-c1ccccc1C2=O 587100487 ARKINXNVGCRULV-AWEZNQCLSA-N 329.399 4.649 0 1 EJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@@H](CO)CC3)c1 587366351 OFUYWTIGYMQNKW-CQSZACIVSA-N 345.398 4.679 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c[nH]c3cc(Cl)ccc13)O2 587380449 UXOULXKTHRLOBK-LJQANCHMSA-N 340.810 4.593 0 1 EJAF O=C1C[C@H](c2ccnc3ccccc23)Oc2c1ccc1c2CCCC1 587527788 UUXBHORMISBHFV-OAQYLSRUSA-N 329.399 4.820 0 1 EJAF O=C1C[C@H](c2c(O)ccc3ncccc23)Oc2c1ccc1c2CCCC1 587528481 ZZTBJUKJXPHYME-HXUWFJFHSA-N 345.398 4.526 0 1 EJAF CCc1ccc2c(c1)[C@@]1(CCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587535589 LWGVEFBVEJZJGF-HSZRJFAPSA-N 348.442 4.771 0 1 EJAF Cc1ccc2c(ccc3nc(COC/C=C\c4ccccc4)[nH]c32)n1 587781518 WACQWSKIDWYKTC-YVMONPNESA-N 329.403 4.650 0 1 EJAF CC[C@H](C)C[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587814873 WMKDXYICSPFJAQ-MMPTUQATSA-N 328.269 4.774 0 1 EJAF Cc1cc(C)cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587821899 YOWPSUWOOGDTSA-KZULUSFZSA-N 348.259 4.829 0 1 EJAF Fc1cccc2c1[C@H](c1cc3cc(Cl)cnc3o1)N1CCC[C@H]1C2 963096193 MLHFVZZFJGEDGD-KSSFIOAISA-N 342.801 4.730 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@H]1c1ccc(C2(C)COC2)cc1 963222563 BNIPQNFJWMEGGW-VGOFRKELSA-N 335.491 4.721 0 1 EJAF C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)C(c3cnc[nH]3)=CC[C@@H]12 1857538373 YFXHASVNZFBIDX-KIHPVRBWSA-N 338.495 4.727 0 1 EJAF COC(=O)[C@@]1(C)CCC[C@]2(C)c3ccc(O)c(C(C)C)c3CC[C@H]12 3978382 VEJJMTHWRMKGKN-WMQCIHAUSA-N 330.468 4.699 0 3 EJAF in-vitro CSc1ccc(CN2CC[C@@](C)(Oc3ccccc3C)C2)cc1 61903379 DCSUQRGTIDUORA-HXUWFJFHSA-N 327.493 4.760 0 3 EJAF CC(C)CC(=O)c1nccc2c1[nH]c1cc(Br)ccc12 15209746 XOSUFKCIAJWIDK-UHFFFAOYSA-N 331.213 4.707 0 1 EJAF biogenic Cc1ccc2c(c1)c1nnc(N)c(-c3ccc(C(C)C)cc3)c1n2C 27091117 UIGMPSCBWSLTIK-UHFFFAOYSA-N 330.435 4.803 0 1 EJAF CN1CCC2(CC1)CN(c1ccc(C(F)(F)F)cc1)c1ccccc12 28022672 PUQCOTHJNNRDAT-UHFFFAOYSA-N 346.396 4.821 0 1 EJAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(Cl)c(Cl)c1)S2 28643050 IOQGJGXQSJIUOX-JYILRKAJSA-N 331.264 4.534 0 1 EJAF CCOc1ccc(/C=C/c2cc[n+](C)c3ccccc23)cc1OCC 36382841 BTLGNKRFQBPPSO-ZRDIBKRKSA-N 334.439 4.632 0 1 EJAF Cc1cc(Cl)ccc1-c1ccc2[nH]c3c(c(=O)c2c1)CSCC3 72112778 AWFQAMVIOYKULH-UHFFFAOYSA-N 341.863 4.946 0 1 EJAF Fc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1 84596962 UNZSDXRINAKFIJ-UHFFFAOYSA-N 345.381 4.780 0 1 EJAF Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)C[C@H]1C=CC=C[C@H]1C2 84653582 MRJWIGZQEVOJBB-OLZOCXBDSA-N 341.863 4.672 0 1 EJAF Clc1ccc(CNCCCCOc2cccc3ncccc23)cc1 95595577 HLBITSYSSOIAKR-UHFFFAOYSA-N 340.854 4.837 0 1 EJAF CSc1nc2c3ccccc3nc-2c(O)n1-c1cc(C)cc(C)c1 100705586 BENSIIBZOGYAMU-UHFFFAOYSA-N 335.432 4.570 0 1 EJAF CCN(CC)Cc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1 103216335 BTVZSJOTDUDSCG-UHFFFAOYSA-N 341.838 4.955 0 1 EJAF CC(=O)N1c2ccccc2N=C2CCCC(O)=C2[C@H]1c1cccs1 103921475 CIBKYLPYASQTDU-LJQANCHMSA-N 338.432 4.924 0 1 EJAF FC(F)(F)Oc1ccc2[nH]c(-c3ncccc3C(F)(F)F)nc2c1 113262890 OPTBJVCBUXXRRJ-UHFFFAOYSA-N 347.218 4.542 0 1 EJAF C[C@@H]1[C@H]2Cc3ccc(O)c(Cl)c3[C@@]1(C)CCN2Cc1ccccc1 169338556 JSDXTXZRFYDVPE-ZVGUJKQYSA-N 341.882 4.770 0 1 EJAF COc1cccc([C@@H]2Nc3ccccc3N=C3CC(C)(C)CC(=O)[C@H]32)c1 169690802 NTRREKVDRMZJBP-SFTDATJTSA-N 348.446 4.940 0 1 EJAF CO[C@@H]1c2cc(C(C)C)c(O)cc2[C@]2(C)CCCC(C)(C)[C@H]2[C@@H]1O 210138200 YOWARCHJLVBHTP-XCJLJZCSSA-N 332.484 4.662 0 1 EJAF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3nccc(C)c3[nH]2)cc1 586879432 IENGPVCATCUPPO-UHFFFAOYSA-N 343.386 4.607 0 1 EJAF Cc1ccc2[nH]c(-c3ccc4ccc(Cl)c(Cl)c4n3)nc2n1 587083578 ZKUTZJPNZMTAPD-UHFFFAOYSA-N 329.190 4.788 0 1 EJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3c(Cl)cnc(Cl)c3[nH]2)c1F 587152853 SMPVVWHXTSEJDT-YUMQZZPRSA-N 340.160 4.814 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cccc3[nH]ccc13)CC2=O 587482762 JFRQINOFFCCDEC-OAQYLSRUSA-N 335.403 4.707 0 1 EJAF O=C1C[C@@H](c2cncc3ccccc23)Oc2c1ccc1c2CCCC1 587515261 MSIHNBQYIWVFCM-NRFANRHFSA-N 329.399 4.820 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@@H]3C[C@@]32C)N1 587830611 VNJDTAKPRAFABK-GGXARLRHSA-N 338.264 4.528 0 1 EJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)C(C)C 587858852 NXDRVRLFOWHDAM-UHFFFAOYSA-N 327.211 4.552 0 1 EJAF O=C(Cc1ccc2ccccc2c1)n1nc2cc1Oc1ccc(F)cc1-2 587873938 QAYQOFBGQLDOBI-UHFFFAOYSA-N 344.345 4.831 0 1 EJAF Cc1cc2c(cc1F)[C@@H](c1ccc(Sc3ccccn3)o1)NCC2 962373944 KOHFUQKXFZCHFA-IBGZPJMESA-N 340.423 4.508 0 1 EJAF COc1c(C(C)C)cc2c(c1OC)[C@@]1(CO)CCCC(C)(C)[C@@H]1CC2 2356389606 AMUGBOYFFMANGK-HTAPYJJXSA-N 346.511 4.830 0 1 EJAF CCOC(=O)C(Cc1ccc2c(c1)CCC2)Cc1ccc2c(c1)CCC2 1855724 YMQDOTMHVOTRQW-UHFFFAOYSA-N 348.486 4.629 0 1 EJAF CCCN(CCC)[C@H]1CCc2cccc(C(=O)c3ccccc3)c2C1 13732335 GAWSEPLTZHMFKG-FQEVSTJZSA-N 335.491 4.897 0 1 EJAF O=[S@@](c1ccccc1)N(Cc1ccccc1)Sc1ccccc1 27642907 YWIMBYATENDVFE-HSZRJFAPSA-N 339.485 4.919 0 1 EJAF C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccccn2)c2ccccc21 29123842 XYDSPGLRVDZZBA-UKEODDKASA-N 326.399 4.730 0 1 EJAF COc1ccc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc1 34054117 AFGXLUJVZOJZCS-UHFFFAOYSA-N 343.390 4.521 0 1 EJAF O=C(CF)N(Cc1ccoc1)c1ccccc1Oc1ccccc1 84688057 AHIMCKJCILHXFM-UHFFFAOYSA-N 325.339 4.575 0 1 EJAF O=C(N1CCc2ccc(C(F)(F)F)cc21)C12CC3CC(CC(C3)C1)C2 95586857 UZCKQJYJNVYGCR-UHFFFAOYSA-N 349.396 4.811 0 1 EJAF CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCCC4)CC1 101003634 NPOBWKADZAGENT-RHDGDCLCSA-N 337.463 4.892 0 1 EJAF O=C(NCSc1ccccc1)Oc1ccc(Cl)cc1Cl 103286359 PGYNOBQQNKSUHI-UHFFFAOYSA-N 328.220 4.832 0 1 EJAF C[C@@H]1CCc2c([nH]c3ccc(Cl)c(Cl)c23)[C@@]1(O)C(F)(F)F 118719314 FFLPEQIVXOVSGF-CAAJLBCPSA-N 338.156 4.807 0 1 EJAF CC/C(C)=C/C(=O)O[C@@H]1CC[C@](C)(O)[C@@H]2CC(C(C)C)=CC[C@@]12C 238780231 LMHRWOCMLHBWKW-LHAIKPRJSA-N 334.500 4.798 0 1 EJAF Cc1ccc2nc(-c3ccc(Br)c4cc(C)oc34)[nH]c2n1 587002684 CIWBUHAAOKGROX-UHFFFAOYSA-N 342.196 4.750 0 1 EJAF Cc1nc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)co1 587097138 LREOWZDHRNPRKN-UHFFFAOYSA-N 326.355 4.718 0 1 EJAF Cc1cc2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c2cc1F 587120467 KIWBAZGKVSMGPL-UHFFFAOYSA-N 334.276 4.573 0 1 EJAF OC1(c2nc3cc4ccccc4cc3[nH]2)CCC(C(F)(F)F)CC1 587125908 HJSTWFXSHWFYIF-UHFFFAOYSA-N 334.341 4.656 0 1 EJAF CC(C)[C@H](c1nc2cccc(Cl)c2[nH]1)N(C)C(=O)OC(C)(C)C 587198380 ZYLNCIXPCBXWGA-CQSZACIVSA-N 337.851 4.780 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(c1c(Cl)cccc1Cl)[C@@H](C2)C3=O 587421796 NCYATCIWLDBBAK-VOJFVSQTSA-N 349.213 4.665 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(Cc1ccc(Cl)cc1)CC2=O 587461992 MGXCWZHKEUJWMX-FQEVSTJZSA-N 344.838 4.965 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc3ccn(C)c3c1)CC2=O 587474487 FSHZTNYAPAENJL-FQEVSTJZSA-N 335.403 4.543 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc3cnccc3c1)CC2=O 587486338 BITOMEFPUKRXPI-FQEVSTJZSA-N 333.387 4.599 0 1 EJAF O=C1C[C@H](c2ccc(OC(F)F)cc2)Oc2c1ccc1c2CCCC1 587510091 YRXGECHTFUZULT-GOSISDBHSA-N 344.357 4.873 0 1 EJAF C[C@@]1(COCc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587523676 MBQLCVQKCLJOCU-QFIPXVFZSA-N 336.431 4.506 0 1 EJAF CSc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1O 587534485 ZMPGHHGIMKXLGQ-GOSISDBHSA-N 340.444 4.699 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(-c3ccn(C)n3)c(C(=O)C(F)(F)F)c2c1 587639820 DBOYGAVFFPNKPP-SNVBAGLBSA-N 349.356 4.827 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3c(c2)C=C3)N1 587819381 HPVGCOGGHCVXML-YPMLDQLKSA-N 344.227 4.696 0 1 EJAF CCc1ccc(C(=O)CCc2nc3ccc4nc(C)ccc4c3[nH]2)cc1 587956884 LPXUFIZRWLYKHS-UHFFFAOYSA-N 343.430 4.797 0 1 EJAF Fc1ccc([C@H]2Nc3cccnc3[C@H]3c4ccccc4C[C@@H]23)cc1F 653722492 XFCDFUKTVMAEMM-UIAACRFSSA-N 334.369 4.831 0 1 EJAF CC[C@]1(c2ccccc2C)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962620400 HIBNLWHPWUZNRD-ZHRRBRCNSA-N 339.479 4.542 0 1 EJAF COc1cccc(-c2nc3ccccc3c(=Nc3cccc(F)c3)[nH]2)c1 1857749604 XOESCMBFNNRLAZ-UHFFFAOYSA-N 345.377 4.610 0 1 EJAF O=C(O)[C@H]1[C@H]2CCCCC2=C2CCCC[C@@H]2[C@H]1C(=O)c1ccccc1 4006001 DKWBQLNOCXTUPX-HAGHYFMRSA-N 338.447 4.877 0 1 EJAF Cc1cccc([C@H]2[C@@H]3C=C[C@H](C)C[C@@H]3C(=O)N2Cc2ccccc2)c1 13814495 LSBOJLJPEIAHLS-XGARDCMYSA-N 331.459 4.907 0 1 EJAF COc1cc(C(=O)c2cccc(-c3ccccc3)c2)cc(OC)c1OC 72120120 ZZSWGUZVEZYACC-UHFFFAOYSA-N 348.398 4.610 0 1 EJAF C[C@@H](NCc1coc(-c2ccc(Br)cc2)n1)C(C)(C)C 72181267 LBCBRSZRFDNJRW-LLVKDONJSA-N 337.261 4.628 0 1 EJAF COc1ccc(Nc2ncnc3c2sc2ccccc23)cc1OC 95572420 KUOPIOOHUKNOLU-UHFFFAOYSA-N 337.404 4.605 0 1 EJAF CCN(CC)c1ccc(OC(=O)c2cccc(C(F)(F)F)c2)cc1 169321071 VYCZCDCILXGMML-UHFFFAOYSA-N 337.341 4.771 0 1 EJAF Cc1nc2sc3c(NCc4ccco4)nn(C)c3c2c(C)c1Cl 219910644 QSHHLNMXSMWTEI-UHFFFAOYSA-N 346.843 4.658 0 1 EJAF CSc1ccc2nc(-c3csc(-c4ccc(C)o4)n3)[nH]c2c1 587016028 DYPXIXOJOBWJCN-UHFFFAOYSA-N 327.434 4.977 0 1 EJAF Cc1cc(F)c2[nH]c(-c3ccnc(SCC(F)(F)F)c3)nc2c1 587092522 VGXSPFBVPKWGPZ-UHFFFAOYSA-N 341.333 4.727 0 1 EJAF Cc1cc(Br)cc2nc([C@H](C)Oc3ccc(F)cc3)[nH]c12 587168793 MUNMYOBETLGNSK-JTQLQIEISA-N 349.203 4.913 0 1 EJAF CCC[C@@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354168 NIWITRAIKOFNMK-CTNGQTDRSA-N 340.394 4.839 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc3ccc(Cl)c(C)c3[nH]1)O2 587379371 UKIKAPUKMUEDDL-QGZVFWFLSA-N 340.810 4.727 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CC)(c1ccc(C)s1)CC2=O 587492159 BBBIGYDPVAJFFH-IBGZPJMESA-N 330.449 4.985 0 1 EJAF C[C@]1(c2c(F)ccc(F)c2F)CC(=O)c2ccc3c(c2O1)CCCC3 587506904 QRCVNKHKNYDVTB-HXUWFJFHSA-N 346.348 4.863 0 1 EJAF O=C1C[C@H](c2cnc(-c3ccccc3)[nH]2)Oc2c1ccc1c2CCCC1 587524045 IWQVVIUYIRUOCI-HXUWFJFHSA-N 344.414 4.662 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC2(C)CC2)N1 587809664 AUQDIKOJJZXPMW-HWPZZCPQSA-N 326.253 4.528 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(C2CCCCC2)N1 587821912 YPUDFPGNRQCRHC-GTNSWQLSSA-N 340.280 4.918 0 1 EJAF COc1cc(C2(c3nc4c(Cl)cnc(Cl)c4[nH]3)CC2)ccc1C 587927075 NGYBESQDEDWXAI-UHFFFAOYSA-N 348.233 4.662 0 1 EJAF CC[C@@]1(Cc2nc3ccc(C(C)=O)cc3[nH]2)CC(=O)c2ccccc2C1 587959003 BDYKRTSRJBRJEI-QFIPXVFZSA-N 346.430 4.534 0 1 EJAF Brc1cncc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c12 587965767 XCUKMJLBYRBWEM-UHFFFAOYSA-N 344.256 4.560 0 1 EJAF O=C1CCC(c2ccccc2)(c2nc3cc(Cl)c(F)cc3[nH]2)CC1 587971121 UEXXHONMYYPBOY-UHFFFAOYSA-N 342.801 4.785 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc3c(F)cccc3[nH]2)N1 962939820 BYDKVCDTWXRYBS-GTJPDFRWSA-N 333.410 4.802 0 1 EJAF CC(=O)Oc1cc(C)c(Br)cc1[C@]1(C)CC[C@H]2C[C@]21C 2356455766 HLFLBKSSJJAWEL-AFAVFJNCSA-N 337.257 4.761 0 1 EJAF COC(=O)C[C@H](C)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]12C 2356761581 POYDSQYENWJRER-RWBBEJTFSA-N 336.516 4.735 0 1 EJAF O[C@@H](c1cc(Cl)cc(Cl)c1)c1nc(-c2cccc(F)c2)c[nH]1 61905118 HPMPJYJYZOKKOJ-HNNXBMFYSA-N 337.181 4.604 0 3 EJAF CCCCNC(=O)c1c(-c2ccccc2Cl)noc1-c1ccoc1 2481178 WRNSFNYWWOMXIK-UHFFFAOYSA-N 344.798 4.785 0 1 EJAF COC(=O)[C@@]1(C)CCC[C@@]2(C)c3ccc(O)c(C(C)C)c3CC[C@@H]12 8681330 VEJJMTHWRMKGKN-QMMLZNLJSA-N 330.468 4.699 0 1 EJAF COc1cc2c(c(OC)c1C(C)C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C 13302543 JIACKIXQFVBLBK-NPPFBWRTSA-N 346.511 4.828 0 1 EJAF biogenic O=C1c2ccccc2[C@H](O)[C@@H]1C1c2ccccc2C=Cc2ccccc21 28572708 IPZYFGSKGGEOJV-GOTSBHOMSA-N 338.406 4.848 0 1 EJAF CC(C)CN(Cc1cc(C(F)(F)F)ccc1Cl)C1CCNCC1 36093183 CTOADRXWRKYLHY-UHFFFAOYSA-N 348.840 4.569 0 1 EJAF Cc1ccc(-c2noc(-c3ccc(C(=O)C(F)(F)F)s3)n2)cc1 40380148 BZRIFGXMSJPZSX-UHFFFAOYSA-N 338.310 4.519 0 1 EJAF Cc1cc(C)cc(CO[C@@H]2/C(=C/c3ccccc3)N3CCC2CC3)c1 100713651 HTLSINNHNFLIHS-AMCKHAKVSA-N 333.475 4.955 0 1 EJAF C[C@H]1CC=C2[C@@H](CCC[C@@]2(C)C(=O)O)[C@]1(C)CC[C@@H](C)CC(=O)O 238783116 KPNOVUFTQDKPIM-GWMHBNKLSA-N 336.472 4.741 0 1 EJAF Cc1cccc(C)c1[C@H]1CC[C@@H](N2CCN(c3ccccn3)CC2)CC1 261137719 MKVCCKQARVUBPK-OYRHEFFESA-N 349.522 4.547 0 1 EJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1CC1=CCCCC1 587604593 XFYGOZWTDZJRSS-MOPGFXCFSA-N 336.387 4.613 0 1 EJAF COc1ccc(C[C@@H](C)c2nc3ccc(Cl)c(C)c3[nH]2)cc1OC 587925174 CBSCZGZVGGHFCG-LLVKDONJSA-N 344.842 4.888 0 1 EJAF COc1cccc(C(=O)c2ccc(-c3nc4cc(F)ccc4[nH]3)cc2)c1 587933257 WRITUNWBGIARFF-UHFFFAOYSA-N 346.361 4.609 0 1 EJAF Cc1cc(C)c([C@@H](O)c2nc(-c3ccccc3Cl)c[nH]2)c(C)c1 61905575 FLJKGVMZKUWSLH-GOSISDBHSA-N 326.827 4.737 0 3 EJAF C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@]21C 263591592 NYIRPOUXYQWAQW-OHXCOFTBSA-N 327.468 4.608 0 3 EJAF Cc1ccc(C(=O)c2sc3nc4c(cc3c2N)CCCC4)c(C)c1 1022359 SHRVYLWBTZPOGS-UHFFFAOYSA-N 336.460 4.605 0 1 EJAF Cc1ccccc1-c1nc(N(C)Cc2ccco2)c2ccccc2n1 4266413 NKMNZYCGWXXHRS-UHFFFAOYSA-N 329.403 4.835 0 1 EJAF Cc1cc(CC(=O)O)ccc1C(=O)c1ccc(Oc2ccccc2)cc1 13679802 XPAYPQXQKZWIEL-UHFFFAOYSA-N 346.382 4.645 0 1 EJAF in-vivo CCOC1(CCN2CCCC2)c2ccccc2CCc2ccccc21 26665412 GMVXBDIBHTZVPH-UHFFFAOYSA-N 335.491 4.551 0 1 EJAF FC1(F)CC(c2ccc(Cl)cc2)(c2nnc(C3CC3)n2C2CC2)C1 29044277 CNSHOXCOEFBECD-UHFFFAOYSA-N 349.812 4.859 0 1 EJAF CCC[C@]1(C(=O)O)CCCc2c1[nH]c1c(Cl)ccc(Cl)c21 35906078 WXVDJFVBOHMICQ-INIZCTEOSA-N 326.223 4.934 0 1 EJAF Cc1cc(O)cc(C)c1/C=C/c1cncc(C(=O)OC(C)(C)C)c1 40753860 TZPMELZXMICXNO-VOTSOKGWSA-N 325.408 4.530 0 1 EJAF CC(C)c1ccccc1Nc1ncc2ccn(-c3ccccn3)c2n1 40764045 CTWFTOJSXMFECA-UHFFFAOYSA-N 329.407 4.683 0 1 EJAF Cc1cn(C)c(-c2cnc(Nc3ccc(Cl)cc3)c(Cl)c2)n1 66074754 GXRSOTZPZCTLQG-UHFFFAOYSA-N 333.222 4.841 0 1 EJAF S=C(Nc1ccccc1)N1N=C2CCCC[C@H]2[C@H]1c1ccco1 139897845 UMPMSLGSWVXTSR-PBHICJAKSA-N 325.437 4.580 0 1 EJAF COc1cc(C(c2ccc(O)c(OC)c2)[C@@H](C)C(C)C)ccc1O 145591684 GMLOUCLTJUCZRG-ZDUSSCGKSA-N 330.424 4.539 0 1 EJAF CCOC(=O)c1c(C)oc2ccc(Oc3ccc(OC)cc3)cc12 169337522 CTXHVGYKJRVUPO-UHFFFAOYSA-N 326.348 4.719 0 1 EJAF Cc1ccccc1CNC(=O)c1sc(C)c2c1C[C@H]1[C@@H]2C1(C)C 212738122 ZBHRBCQKQTUZAR-RDJZCZTQSA-N 325.477 4.591 0 1 EJAF CC(C)=CCN1CC[C@@]2(c3ccccc3)C[C@H]1Cc1ccc(O)cc12 299846925 LDFQHRCPDOZNBO-OFNKIYASSA-N 333.475 4.665 0 1 EJAF COc1cncc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c12 587048644 JCDXNRZDPMDDSW-BDAKNGLRSA-N 334.206 4.544 0 1 EJAF C[C@@H](c1nc2cc3c(cc2[nH]1)OCCO3)c1ccccc1C(F)(F)F 587098997 VOWYAZLORZFOPV-SNVBAGLBSA-N 348.324 4.505 0 1 EJAF Fc1cc(Cl)cc2nc(Cc3ccccc3C(F)(F)F)[nH]c12 587106489 HQIGRCHCCVYZBK-UHFFFAOYSA-N 328.696 4.965 0 1 EJAF Cc1nc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cs1 587207503 FTOWNNZJCYUOQC-UHFFFAOYSA-N 328.396 4.878 0 1 EJAF COc1cc2c3c(c1)O[C@](CC(C)C)(c1ccccc1C)[C@@H](C2)C3=O 587445155 ZKYZGMJRYVSUEY-PGRDOPGGSA-N 336.431 4.693 0 1 EJAF Cc1cnc(Cl)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587499117 LFRWEWNBYMWCIE-KRWDZBQOSA-N 327.811 4.629 0 1 EJAF C[C@H]1Cc2cc(F)ccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587510085 USSNEQJGMAJGTQ-XMHCIUCPSA-N 336.406 4.757 0 1 EJAF O=C1C[C@H](c2ccccc2N2CCCC2)Oc2c1ccc1c2CCCC1 587515525 STUZWMGUQNPHGN-JOCHJYFZSA-N 347.458 4.872 0 1 EJAF CC(C)(C)C[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599492 GGWCSEBZIKOWQR-OXQOHEQNSA-N 326.392 4.549 0 1 EJAF Cc1c(-c2ccc(F)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587622654 QSNUHNATRMKGCX-UHFFFAOYSA-N 344.187 4.921 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCC2CC2)N1 587813179 MWJQBCAQBDGUMI-QLJPJBMISA-N 326.253 4.528 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCC(C)(C)CC2)N1 587817563 MIODLZLNZLEOBM-LLVKDONJSA-N 340.280 4.918 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@H](C3CC3)C2)N1 587820180 YMRCLGSPBAAIHQ-YOIRWDDOSA-N 338.264 4.528 0 1 EJAF COc1cccc2cc3c(nc12)[C@]1(CCCCCCC1(F)F)NCC3 963056044 KUHUUXODSIWMBW-IBGZPJMESA-N 346.421 4.574 0 1 EJAF CCCCCCN1CCC2(CC1)c1c(F)cccc1C[C@H]1CCCN12 963103883 OGZQSASBZIFVMJ-LJQANCHMSA-N 344.518 4.718 0 1 EJAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C)cc21 1857580060 PHBNJHLJGHRDRR-UHFFFAOYSA-N 342.442 4.649 0 1 EJAF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)O[C@]3(O)CC[C@]21C 2356594392 SLWGOYZIAQFRAQ-KQYRDANPSA-N 334.500 4.693 0 1 EJAF COc1ccc(Nc2nccc3[nH]c(-c4cccc(OC)c4)cc23)cc1 74387090 PFOWOXZGNMXJLH-UHFFFAOYSA-N 345.402 4.991 0 3 EJAF CC(C)CCNC(=O)c1c(-c2ccccc2F)noc1-c1ccoc1 775454 DWWQUWNKRXQKTK-UHFFFAOYSA-N 342.370 4.517 0 1 EJAF CN(C)/C=C1\C(=O)N(c2cccc(-c3ccccc3)c2)c2ccccc21 27440504 GJJPRJAUALNCLA-PGMHBOJBSA-N 340.426 4.934 0 1 EJAF Cc1ccc2c(c1)[C@@H]1[C@H](OCC(C)C)c3ccccc3[C@@H]1N(C)C2=O 28955670 MSRUBKKSENKSRH-PCCBWWKXSA-N 335.447 4.633 0 1 EJAF O=C(O)[C@@H](Cc1c(Cl)cccc1Cl)Oc1ccc(Cl)cc1 40827956 RUMGVSAOQDEXFS-CQSZACIVSA-N 345.609 4.722 0 1 EJAF O=S(=O)(/C(Cl)=C/c1ccc2ccccc2c1)c1ccccc1 40938069 WGPOGMBYHRNFGM-QGOAFFKASA-N 328.820 4.851 0 1 EJAF C[C@H]1CCC[C@H](Nc2noc(-c3sccc3Br)n2)C1 45201542 QGZSJBWKBDJQLV-IUCAKERBSA-N 342.262 4.551 0 1 EJAF O[C@@H]1CCc2cccc(Nc3ncc(-c4ccc(Cl)cc4)o3)c2C1 53230083 TYICIIYZUHYVCH-OAHLLOKOSA-N 340.810 4.588 0 1 EJAF Fc1ccc(-n2ncc3c(-c4cncc5ccccc45)ccnc32)cc1 140170202 JUUVZGQMKDDVGB-UHFFFAOYSA-N 340.361 4.775 0 1 EJAF C[C@H]1C(=O)S[C@](C)(Cc2ccc(-c3cccc(Cl)c3)cc2)C1=O 169720222 HWEJLMISAIARBL-CWTRNNRKSA-N 344.863 4.787 0 1 EJAF C[C@H]1C(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@](O)(CCc2ccoc2)[C@@H]1C 238789094 LREPCASRVXGPSK-JBJCYXPGSA-N 332.484 4.631 0 1 EJAF Oc1cccc(-c2cc(-c3cccnc3)cc(-c3ccccc3O)n2)c1 473134825 INFXXFGQDDOUAE-UHFFFAOYSA-N 340.382 4.889 0 1 EJAF O=C(O)c1cccc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c12 587051940 WHPFNEWXEJWCPH-UWVGGRQHSA-N 347.201 4.839 0 1 EJAF COc1cc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c2cc1F 587061811 ZVDHLXXKJLTKFG-UHFFFAOYSA-N 343.745 4.686 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](CCc1ccc(C(F)(F)F)cc1)O2 587383675 ZNKAMXQQVUVKQP-CQSZACIVSA-N 349.352 4.563 0 1 EJAF O=C1C[C@@H](c2ccnn2C2CCCC2)Oc2c1ccc1c2CCCC1 587517182 IMLJYYPVFCZDHC-FQEVSTJZSA-N 336.435 4.584 0 1 EJAF Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1 587602087 ITIXWUOAGDOPBO-KNQAVFIVSA-N 346.382 4.712 0 1 EJAF CC[C@@]1(C2CCCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602707 LHTQUUINMYFDNC-NQIIRXRSSA-N 338.403 4.693 0 1 EJAF CC(C)[C@@H]1CC[C@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587820189 YPGSESJFWLIKMW-CJBNDPTMSA-N 340.280 4.774 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C2CCCCC2)N1 587824876 ZONNNUMWSZLITA-QLJPJBMISA-N 326.253 4.744 0 1 EJAF C[C@]12CC[C@@H]3c4ccc(O)c(-c5cccnc5)c4CC[C@H]3[C@@H]1CCC2=O 1857641107 ZDJZETZEOGCDQE-PSHPWPFNSA-N 347.458 4.879 0 1 EJAF Cc1c(-c2ccc(-c3ccccc3)cc2)nc2ccncc2c1C(=O)O 1857641650 XPNRGBNQAAFVSX-UHFFFAOYSA-N 340.382 4.970 0 1 EJAF Cc1cc(CCC(=O)O)ccc1OCc1cccc(C(F)(F)F)c1 1857744024 ZKIQZJGLXMGAAF-UHFFFAOYSA-N 338.325 4.610 0 1 EJAF C[C@](O)(c1cccc(F)c1)c1nc(-c2ccc(Cl)cc2)cs1 61895990 HYMXAOMBIBLAMZ-KRWDZBQOSA-N 333.815 4.858 0 3 EJAF Cc1ccccc1CSc1nnc(Nc2ccc(Cl)cc2)[nH]1 14964148 QLRRAOOBBNVNNP-UHFFFAOYSA-N 330.844 4.802 0 1 EJAF CC/C(C)=C/C(=O)O[C@@H]1CC[C@](C)(O)[C@@H]2C=C(C(C)C)CC[C@@]12C 15208717 DHKYJMITSSUPNB-LHAIKPRJSA-N 334.500 4.798 0 1 EJAF CCc1ccc2c(c1)[C@H]1CCN[C@H](Cc3cccc4ccccc34)[C@@H]1N2 26666736 YBYORSQYQNBGFQ-AGILITTLSA-N 342.486 4.885 0 1 EJAF Cc1ccc2c(c1F)[C@H]1CCN[C@H](Cc3cccc4ccccc34)[C@H]1N2 26670754 WHVXCZHAEQZAPK-XQFWAAQXSA-N 346.449 4.770 0 1 EJAF CCOC(=O)/C(=C\Nc1cc(F)cc(F)c1)c1ccc(Cl)cc1 28714131 LHCNEONBHBAQAK-YBEGLDIGSA-N 337.753 4.634 0 1 EJAF CCCCCNC(=O)NCCCCCCC/C=C\CCCC(=O)O 42921050 YUYHEPLRNYDYLU-VURMDHGXSA-N 340.508 4.628 0 1 EJAF in-vivo Cc1ccc2[nH]c([C@@H]3CCN(Cc4ccc(Cl)cc4)C3)nc2c1 51048192 NYOTXGSFKOVFGP-OAHLLOKOSA-N 325.843 4.514 0 1 EJAF biogenic CCC[C@@H](CC)C(=O)OCCCCCOC(=O)[C@H](CC)CCC 103276336 MIHJLQYRGDYEEJ-IAGOWNOFSA-N 328.493 4.896 0 1 EJAF c1cncc(-c2ccccc2CC(c2cccnc2)c2cccnc2)c1 117925101 KWADIVBHEIDOTO-UHFFFAOYSA-N 337.426 4.913 0 1 EJAF CSc1ccc2nc(Cc3ccc(Br)c(C)c3)[nH]c2c1 586978142 XZSMCDUKKDKTRH-UHFFFAOYSA-N 347.281 4.947 0 1 EJAF Cc1ccc2c3c(c4c(nc13)[C@@H](CCO)CCC4)-c1ccccc1C2=O 587100771 ICUIRWJAYIDFKO-CQSZACIVSA-N 343.426 4.557 0 1 EJAF O=C(Nc1cccc(-c2cc3c4c(cccc4n2)CC3)c1)C1CCC1 587214168 WTPHCOYCESYSII-UHFFFAOYSA-N 328.415 4.739 0 1 EJAF COc1c(F)c(F)cc(C(=O)c2coc3ccc(Cl)cc23)c1F 587279226 ZBQROIVFNKZESY-UHFFFAOYSA-N 340.684 4.743 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H]([C@@](C)(Cl)c1ccccc1)CC2=O 587458553 LDAFXCZSHWXZSO-QUCCMNQESA-N 344.838 4.833 0 1 EJAF COc1cccc(Cl)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587501659 BZGFOXHXDICWKE-GOSISDBHSA-N 342.822 4.934 0 1 EJAF CCOC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2cc(F)ccc12 587634827 SPXFVOWAFBSQNA-UHFFFAOYSA-N 329.346 4.609 0 1 EJAF CC[C@]1(c2c(F)ccc(F)c2F)NCCc2c1sc(C)c2C 963007930 IQYCTMCNAATYLP-QGZVFWFLSA-N 325.399 4.582 0 1 EJAF O=C(O)c1cc(-c2ccc(-c3cccnc3F)cc2)nc2ccccc12 1250484279 QSKRYSBCUUFNBZ-UHFFFAOYSA-N 344.345 4.801 0 1 EJAF CC(C)C[C@@H](C(=O)c1ccc(OCCN(C)C)cc1)c1ccccc1 1911581500 DHUAODNPISAOIX-OAQYLSRUSA-N 339.479 4.640 0 1 EJAF C[C@H]1C[C@@H](C)C[C@@H]2[C@H](C)Oc3c(-c4ccc(O)cc4)cnc(O)c3[C@@H]12 2356728420 JKHFIPJZPCQUBU-DSXGEBMQSA-N 339.435 4.707 0 1 EJAF CC(C)=CCC[C@@]1(C)OC[C@@]2(C=Cc3cc(O)ccc3O)CC[C@H]1O2 2356857395 SIAPIMNTTQNPND-NJDAHSKKSA-N 344.451 4.564 0 1 EJAF Cc1cccc([C@H]2[C@@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c1 13813872 NCXDQYULZXBKGI-GFRNBQLOSA-N 331.459 4.907 0 3 EJAF CCc1cccc(-c2nn3c(c2-c2ccnc4ccccc24)CCC3)n1 27182564 WGALZWWKJHCIBC-UHFFFAOYSA-N 340.430 4.669 0 1 EJAF CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 34059103 OWRKWFAIPXJPJE-BIBIXIOVSA-N 329.528 4.742 0 1 EJAF biogenic CC(C)=CC[C@]12CCN(C)[C@@H]1N(Cc1ccccc1)c1ccccc12 40379041 HBBVMHZVPPQVSO-DHIUTWEWSA-N 332.491 4.963 0 1 EJAF CCCCCn1c(CCC)nc2c(NCc3cccs3)ncnc21 82178443 LVNRCTHRAAZAQR-UHFFFAOYSA-N 343.500 4.643 0 1 EJAF Cn1ccc2cc(-c3cnc4nc(-c5ccccc5)cnc4c3)ccc21 206930831 NDRBPDYYMXZJFB-UHFFFAOYSA-N 336.398 4.851 0 1 EJAF Fc1c(Br)ccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12 586886077 ZKWVTDDQIFIPOB-NOTQWWDFSA-N 349.247 4.932 0 1 EJAF CC(C)Oc1ccc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1 587079867 IAUWNMZKIVZCFR-KRWDZBQOSA-N 328.799 4.680 0 1 EJAF O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2ccc(Cl)cc2[nH]1 587108475 NERNDIJCMRGJCL-UHFFFAOYSA-N 340.688 4.600 0 1 EJAF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1-n1ccnc1 587628604 XILUYVJRGGISKU-UHFFFAOYSA-N 333.235 4.700 0 1 EJAF CC(C)[C@@H]1CCC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587819415 HUTJDCMGEAIGJU-BTJLNZGRSA-N 340.280 4.774 0 1 EJAF Clc1nccc2nc([C@H](Cc3ccccc3)c3ccccc3)[nH]c12 587954999 DWNUQOIBUPHAEF-MRXNPFEDSA-N 333.822 4.986 0 1 EJAF COc1ccc(Br)cc1-c1cc(=O)c2cc(C)ccc2o1 13491215 WPHQRIUPXOBUSS-UHFFFAOYSA-N 345.192 4.540 0 1 EJAF COc1ccc(-c2c[nH]nc2-c2cc(C(C)C)c(OC)cc2O)cc1 28463071 QHFZSMLTNOBUTA-UHFFFAOYSA-N 338.407 4.590 0 1 EJAF Cn1c(-c2nsc(-c3cc4ccccc4n3C)n2)cc2ccccc21 72126953 BJUZPMAJEYJRKG-UHFFFAOYSA-N 344.443 4.856 0 1 EJAF COc1ccc(C[C@@H]2CC(c3cccc4ccccc34)=NO2)cc1OC 103212104 HZQPMBHFTNHCRM-QGZVFWFLSA-N 347.414 4.593 0 1 EJAF CCCCCCc1cc2ccccc2n1C(=O)C[C@H](C)CC(=O)O 103270842 SSYVVEMBSUFIGD-HNNXBMFYSA-N 329.440 4.905 0 1 EJAF CN[C@H](Cc1ccc2c(c1)OCO2)c1ccc(-c2ccccc2)cc1 169326705 LGMQNAJATJZJFN-HXUWFJFHSA-N 331.415 4.586 0 1 EJAF CN1[C@H]2CC[C@H]1[C@H](CCC(=O)c1ccccc1)[C@@H](c1ccccc1)C2 253680217 BOTUPWAYGYHQRQ-CBPXPLCBSA-N 333.475 4.916 0 1 EJAF O=C(/C=C/C1CCCCC1)Nc1ncc(Cc2ccccc2)s1 299871587 YTLDMXPJINTYCY-VAWYXSNFSA-N 326.465 4.809 0 1 EJAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3cc(Cl)c(F)c(F)c3[nH]2)cc1 586886621 FRLLZFPQPOGHLN-JDNHERCYSA-N 336.769 4.640 0 1 EJAF Cc1ccc2c3c(cc(CCCCN(C)C)nc13)-c1ccccc1C2=O 586998266 ZKGBIOSOYZQKBV-UHFFFAOYSA-N 344.458 4.639 0 1 EJAF Fc1ccc(/C=C/c2nc3cc(Cl)nc(Cl)c3[nH]2)c(F)c1 587150305 RVJDWMXLOQKFLX-DUXPYHPUSA-N 326.133 4.713 0 1 EJAF COc1cc(F)ccc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587500793 CWRRXXVZYXWWRI-NRFANRHFSA-N 340.394 4.594 0 1 EJAF COc1cccc2c1CCC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587524967 OCWZIRVLARNGRG-HSZRJFAPSA-N 348.442 4.771 0 1 EJAF COc1cccc2c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c[nH]c12 587528130 XCYPFLDUDITBGM-FQEVSTJZSA-N 347.414 4.762 0 1 EJAF CC(=O)c1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cs1 587533222 VHYVPNKAIAVPCP-QGZVFWFLSA-N 326.417 4.536 0 1 EJAF O=C(c1cccnc1)c1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12 587630230 WKRQRQAXKPIEDH-UHFFFAOYSA-N 342.679 4.605 0 1 EJAF O=S(=O)(c1ccccc1)c1cn(Cc2ccccc2)c2ccccc12 621431283 ZXRJEYKNYUGVTC-UHFFFAOYSA-N 347.439 4.522 0 1 EJAF CCOc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCC3)cc1 1772621886 XYZNBIXCDRNHAR-GQCTYLIASA-N 337.463 4.556 0 1 EJAF O=C(c1ccc(-c2c(F)cccc2F)o1)N1CCCc2ccccc21 1857636533 AOFKZFIICBYCQI-UHFFFAOYSA-N 339.341 4.818 0 1 EJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]12C 2356478154 UVDGMDXWVQHKDO-LPWQTFTOSA-N 334.456 4.661 0 1 EJAF O=C(CCCCCCCCCCOc1cccc(O)c1)NC1CC1 13676020 CQJXAIXGVLDTKT-UHFFFAOYSA-N 333.472 4.561 0 1 EJAF Clc1ccc(O[C@H](c2cccnc2)C2CCNCC2)c(Cl)c1 42966224 VKEVCZGXCJOVET-KRWDZBQOSA-N 337.250 4.508 0 1 EJAF Cc1ccccc1-c1noc(C)c1C(=O)N(C)c1ccc(Cl)cc1 45392644 WWMMRRHPSUUPCY-UHFFFAOYSA-N 340.810 4.888 0 1 EJAF COc1cc2c(cc1[C@H](C)NCc1ccccc1)CCC(C)(C)O2 96932107 WSNHSMQHBQKNRY-HNNXBMFYSA-N 325.452 4.650 0 1 EJAF Cc1ccc(-c2cc(-c3ccc4c(c3)CN(C(C)C)C4=O)on2)cc1 299858996 UYQMDHDNZIDNQB-UHFFFAOYSA-N 332.403 4.681 0 1 EJAF C[C@]1(c2ccccc2)SCC(=O)N1c1cc(Cl)cc(Cl)c1 473096417 ZBGGLLSOWYRXIG-MRXNPFEDSA-N 338.259 4.946 0 1 EJAF C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc3c(cc2[nH]1)OCO3 587113941 PDDLRLQQYXXGBD-JTQLQIEISA-N 348.324 4.657 0 1 EJAF Cc1cc(Br)cc2nc([C@@H](C)Oc3ccc(F)cc3)[nH]c12 587168794 MUNMYOBETLGNSK-SNVBAGLBSA-N 349.203 4.913 0 1 EJAF CC(C)[C@H]1CC(=O)Cc2nc3cccc4c3c(c21)-c1ccccc1C4=O 587207560 NKZVVTPBXLTOFR-QGZVFWFLSA-N 341.410 4.701 0 1 EJAF Cc1cc(C)c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1 587518611 MGXXIWRMTMAOFB-QFIPXVFZSA-N 335.447 4.766 0 1 EJAF Cc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587603140 MVMINASVYDBWHJ-KNQAVFIVSA-N 346.382 4.578 0 1 EJAF CCC(CC)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587814215 RYZCZSLRLLJPEU-QLJPJBMISA-N 328.269 4.774 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2C[C@H]3CC[C@H]2C3)N1 587823586 QGBMBYAUFQLGIF-VXDFRWNLSA-N 338.264 4.600 0 1 EJAF Clc1ncc2nc(/C=C\c3ccccc3Oc3ccccc3)nc-2[nH]1 587949607 IQIOLHJOPLQSIG-KHPPLWFESA-N 348.793 4.921 0 1 EJAF C[C@@H](NC(=O)NCCCc1ccccc1)c1cccc2ccccc12 653833224 JMFWUUQVEXTFBF-QGZVFWFLSA-N 332.447 4.833 0 1 EJAF Clc1cccc(C[n+]2ccc3ccnc4c3c2-c2ccccc2-4)c1 1772587489 GIUYJEFFJOXJHF-UHFFFAOYSA-N 329.810 4.871 0 1 EJAF COc1cccc([C@H](O)c2nc(-c3ccc(C)c(C)c3)cs2)c1 61903050 HXMDCMGQGYMFCT-SFHVURJKSA-N 325.433 4.517 0 3 EJAF COc1ccc([C@@H](O)c2nc(-c3cc4ccccc4o3)cs2)cc1 61926525 WXDZWIOBGFZKIX-GOSISDBHSA-N 337.400 4.647 0 3 EJAF C[C@@H]1CCCC[C@H]1N(C(=O)c1cc(C2CC2)on1)C1CCCCC1 73354764 YSOYNKDERAPHBG-RDTXWAMCSA-N 330.472 4.906 0 3 EJAF CCc1ccc([C@H](OC2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)cc1 13743598 UMUSLRLIVUOUJJ-HNTVYWHESA-N 335.491 4.980 0 1 EJAF Fc1ccc2c(c1)[C@H](SCCNCC1CC1)Cc1ccccc1O2 27555511 ZOQVGKIFSPJYJD-HXUWFJFHSA-N 343.467 4.948 0 1 EJAF COc1cccc([C@H](CCNC(C)=O)c2ccc3ccccc3c2)c1 40379704 STRTVMNXHOJRMX-QFIPXVFZSA-N 333.431 4.507 0 1 EJAF Oc1ccc([C@@H]2Nc3ccccc3-c3ccnc4[nH]cc2c34)c(F)c1 45368721 PKMVIZBIARMZQW-IBGZPJMESA-N 331.350 4.590 0 1 EJAF C[C@H](c1cccc(F)n1)c1c(CCN(C)C)sc2ccccc12 49125002 WIKAXVDAJYMGCT-CYBMUJFWSA-N 328.456 4.691 0 1 EJAF FC(F)(F)c1ccc(CN2CC[C@@H](c3nc4ccccc4[nH]3)C2)cc1 51048283 HPCJJAZFAXMADQ-CQSZACIVSA-N 345.368 4.571 0 1 EJAF biogenic CN1[C@@H]2CC[C@@H]1CC(OC(c1cccc(F)c1)c1cccc(F)c1)C2 100834215 REWRBJXOTYIRQA-RTBURBONSA-N 343.417 4.696 0 1 EJAF CC[C@H]1CCC[C@@]23CCN(CC4CCC4)[C@H](Cc4ccc(O)cc42)[C@H]13 102163005 CYFYRIVKNQIWBN-VQROGVPDSA-N 339.523 4.887 0 1 EJAF CCCSc1nc([C@@H](C)c2c(F)cccc2Cl)c(C)c(=O)[nH]1 169352195 NFFJWMAQPHHJCZ-VIFPVBQESA-N 340.851 4.525 0 1 EJAF OCCc1ccc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2c1 587048975 KDDUKLRHEWOQPK-VXGBXAGGSA-N 347.245 4.676 0 1 EJAF O=C1c2ccccc2-c2cc(-c3ccnc(Cl)n3)nc3cccc1c23 587104140 OVDZFNQELSRZEG-UHFFFAOYSA-N 343.773 4.557 0 1 EJAF CCCCCc1c(C(=O)O)nc2cccc3c2c1-c1ccccc1C3=O 587206656 GDSFWMDWWRUKHX-UHFFFAOYSA-N 345.398 4.877 0 1 EJAF C[C@@H]1CCC[C@@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587816878 FGAHRZYCBIYPAJ-UVWXRNBGSA-N 326.253 4.528 0 1 EJAF CC[C@]1(Cc2nc3cccc(Cl)c3[nH]2)CC(=O)c2ccccc2C1 587960692 NCKUYSNYQKAAJR-HXUWFJFHSA-N 338.838 4.984 0 1 EJAF COC(=O)CC1CCN(c2cccc(-c3cc4ccccc4[nH]3)c2)CC1 618009805 JVPWNHOVTUYPCS-UHFFFAOYSA-N 348.446 4.614 0 1 EJAF Cc1c(-c2ccc(N3CCCCC3)cc2)[nH]c2ccc(F)cc2c1=O 1772588871 OLZJBSRIGBAHSY-UHFFFAOYSA-N 336.410 4.633 0 1 EJAF COc1ccc2c(c1CC=C(C)C)O[C@H]1c3ccc(O)cc3OC[C@H]21 1653284 ZFUZIYGRFSXEIQ-UTKZUKDTSA-N 338.403 4.519 0 1 EJAF biogenic CCCc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 14255018 ZVEGGOJQIYSQMC-UHFFFAOYSA-N 344.263 4.747 0 1 EJAF Cn1cc(-c2ccc(F)cc2)c([C@@H](c2ccccc2)n2ccnc2)c1 28241308 SZCYZBNVNGHLLR-OAQYLSRUSA-N 331.394 4.665 0 1 EJAF CC(C)(c1ccccc1)S(=O)(=O)Nc1ccc(Cl)c(Cl)c1 29464957 LTGBLAMWAMDONR-UHFFFAOYSA-N 344.263 4.670 0 1 EJAF C[C@H](O)CCCC12CCC(c3nnc4n3CCCCCC4)(CC1)CC2 71318887 OYOODXKCWJLXMH-RPCJCACASA-N 345.531 4.538 0 1 EJAF Cc1cccc(C)c1Nc1nnc([C@@H](O)c2ccccc2Cl)s1 82083955 SBLCFRKMVDULEM-HNNXBMFYSA-N 345.855 4.634 0 1 EJAF Cc1n[nH]c2c1[C@H](c1ccc(F)cc1)C1=C(O)CC(C)(C)CC1=N2 100641946 IYRSAHAOTHAACT-INIZCTEOSA-N 325.387 4.707 0 1 EJAF CC1(C)C[C@H](OC(=O)c2ccccc2)[C@@]23CC[C@@H](O)[C@@](C)(CC[C@H]12)C3 143722101 HDIDNZWPPAQDGI-XPMXXILHSA-N 342.479 4.589 0 1 EJAF O[C@]1(C(F)(F)F)c2ccccc2-c2ccc(-c3ccccn3)cc21 144713900 QIGZHOIKAMBPSW-GOSISDBHSA-N 327.305 4.527 0 1 EJAF C[C@@H]1C[C@@H](C)C1N1C(=O)CS[C@@H]1c1c(Cl)cccc1Cl 169290706 MAJUFIHHLSZWON-KEMUVXCRSA-N 330.280 4.612 0 1 EJAF CCCCC[C@H](O)CCC[C@H](CCCCCCC(=O)O)[C@H](C)O 256079289 OXFVCLCKIBGWLC-BZSNNMDCSA-N 330.509 4.520 0 1 EJAF CCc1ccc(-c2nc3c(Br)ncc(F)c3[nH]2)cc1CC 586878603 GYRDGUPAKMJANG-UHFFFAOYSA-N 348.219 4.651 0 1 EJAF Cc1ncc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)s1 586993829 JOQCLHVFLAALEW-UHFFFAOYSA-N 344.395 4.584 0 1 EJAF Clc1cc2nc(CSCc3ccsc3)[nH]c2nc1Cl 587026757 MOCUNNDBDWDFHT-UHFFFAOYSA-N 330.265 4.760 0 1 EJAF CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ncc3[nH]2)c1 587049663 DGXCPJPHAMXVHG-UHFFFAOYSA-N 349.221 4.526 0 1 EJAF Fc1ccc2nc(-c3cc(Cl)c(Br)cc3F)[nH]c2c1 587136560 KNJFKXOVPPUUGA-UHFFFAOYSA-N 343.558 4.924 0 1 EJAF CC(C)(C)c1ccc2nc(-c3cnc4c(F)cccc4c3N)[nH]c2c1 587176838 VBCAKXPTVBXOHF-UHFFFAOYSA-N 334.398 4.797 0 1 EJAF Cc1ncsc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587207895 IZEKADANSDFFRE-UHFFFAOYSA-N 328.396 4.878 0 1 EJAF COc1cc2nc(-c3cccc(Nc4ccc(O)cc4)c3)[nH]c2cc1F 587242928 ZLDRAGCXZVIYCN-UHFFFAOYSA-N 349.365 4.827 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Oc3ccccc3)o1)O2 587415271 ZAPONUWZTGSOPX-GOSISDBHSA-N 335.359 4.669 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cccc3cc[nH]c13)CC2=O 587480782 GNRCCALBCVTTCO-OAQYLSRUSA-N 335.403 4.707 0 1 EJAF CCC[C@]1(C(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587814969 XFWQXILJRYENFL-BDJLRTHQSA-N 328.269 4.774 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CC(C)(C)CC2)N1 587816640 BOCZNDDANUQAFC-PIGZYNQJSA-N 338.264 4.694 0 1 EJAF Cc1cc(C)cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587821902 YOWPSUWOOGDTSA-XIKOKIGWSA-N 348.259 4.829 0 1 EJAF COc1ccc2c(c1)C[C@@H](c1nc3c(Cl)c(Cl)cnc3[nH]1)CC2 587938523 YVOKYUVLVBXESL-JTQLQIEISA-N 348.233 4.546 0 1 EJAF Cc1ccc(O[C@H](C)[C@@]2(C)c3ccc(F)cc3C[C@H]3CCCN32)cc1 963103256 KVVHXXBHILJBAB-PERKRYKHSA-N 339.454 4.837 0 1 EJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@]21CCC[C@@H](c2cccnc2)C1 963112595 PZYMHPQWGCDAAC-BUVFEPMLSA-N 336.454 4.794 0 1 EJAF Cc1cc(C)c([C@H](O)c2nc(-c3ccccc3Cl)c[nH]2)c(C)c1 61905574 FLJKGVMZKUWSLH-SFHVURJKSA-N 326.827 4.737 0 3 EJAF CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CCc1cccc(F)c1 61959469 DUFPETSFFNHNBT-FQEVSTJZSA-N 339.458 4.567 0 3 EJAF COC1=CC2=C[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)CCC[C@]34C)OC2=CC1=O 14683879 ZBJMJNFORKVCHU-WAGURGNTSA-N 342.479 4.941 0 1 EJAF biogenic CNCc1nc(-c2ccc(C(C)(C)C)c(O)c2C(C)(C)C)cs1 29331263 ISZOYONZLKWOSX-UHFFFAOYSA-N 332.513 4.830 0 1 EJAF C[C@H]1C(=O)N(C2CCN(C3CCCCCCC3)CC2)c2ccccc21 96270685 YLJQVYWTNUVLEP-QGZVFWFLSA-N 340.511 4.714 0 1 EJAF CC[C@@]1(C(=O)OCCc2csc(Cl)c2)[C@@H](C)C1(Cl)Cl 103282937 OKXYEHAFIJMPME-PELKAZGASA-N 341.687 4.707 0 1 EJAF CC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)c(Cl)cc3[nH]2)c1 587050040 MEGBJUILDQEDPH-UHFFFAOYSA-N 334.206 4.804 0 1 EJAF CN(C)/C=C(\c1ccc(Cl)cc1)c1cc2c3c(cccc3n1)CC2 587209542 QRDOIRCMJZLIHY-QGOAFFKASA-N 334.850 4.938 0 1 EJAF O=C1Cc2nc3cccc4c3c(c2[C@H](c2cccc(Cl)c2)C1)CC4 587209778 XGLBRGKBBYTYAK-KRWDZBQOSA-N 333.818 4.634 0 1 EJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)CCOCC3)c1 587365197 DIABBAAPLRKOAY-UHFFFAOYSA-N 345.398 4.772 0 1 EJAF CCc1ccc(-c2cnc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)o2)cc1 587393737 KZMFTSCVWGPPHZ-GOSISDBHSA-N 348.402 4.501 0 1 EJAF COc1cc2c3c(c1)O[C@](CC1CCC1)(c1ccccc1)[C@@H](C2)C3=O 587445523 KQTFRJDLFHFMIE-PGRDOPGGSA-N 334.415 4.528 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)Cc2ccc(Cl)cc2C1 587460765 HVFFWGWWKCQKRP-HXUWFJFHSA-N 342.822 4.501 0 1 EJAF CC[C@H](C)C[C@@]1(CC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598095 AOIIUAZXYWBQJZ-FIKMYACPSA-N 340.419 4.939 0 1 EJAF CCOc1cc(-c2nc3ccc(Br)c(F)c3[nH]2)ccc1C 587778160 KIHPHYTWUXXHFW-UHFFFAOYSA-N 349.203 4.839 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC(C)(C)C2)N1 587822465 KOJVNNNHEPDHTL-DIFFPNOSSA-N 340.280 4.918 0 1 EJAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)CC1CCCCC1 587870855 UKSAOGICJOFNNC-UHFFFAOYSA-N 330.403 4.699 0 1 EJAF CCCCC[C@@H](C)CNC(=S)n1nc2cc1Oc1ccc(F)cc1-2 587876579 RMDRKFJOCYIHHO-GFCCVEGCSA-N 347.459 4.734 0 1 EJAF CCS(=O)(=O)c1ccc2nc(/C=C(/C)CCC=C(C)C)[nH]c2c1 587967884 NCPSFMVTYCBLLL-KAMYIIQDSA-N 332.469 4.506 0 1 EJAF C=C(NOCC1CCCCC1)c1cccc(Br)c1F 957644941 VMFJVWLNJQKBNN-UHFFFAOYSA-N 328.225 4.660 0 1 EJAF CCc1nc(C)c([C@@]2(C)N[C@H](CC)Cc3c2[nH]c2ccccc32)s1 962959783 QQQCYPPNXLSXGP-XCLFUZPHSA-N 339.508 4.683 0 1 EJAF CCCCCCN1CCC2(CC1)c1c(F)cccc1C[C@@H]1CCCN12 963103880 OGZQSASBZIFVMJ-IBGZPJMESA-N 344.518 4.718 0 1 EJAF CCCc1cc2c(O)nc(-c3cccc(Br)c3)nc2s1 1772597634 YDMKRRQCFNFOHN-UHFFFAOYSA-N 349.253 4.779 0 1 EJAF CC1(C)[C@H]2CC[C@]3(C)[C@H](CC[C@@H]4CC(=O)C[C@]43C)[C@]2(C)CC[C@H]1O 2356610608 QMAWOFMVMFRFCF-OPQUAFFBSA-N 332.528 4.985 0 1 EJAF Fc1cccc(Nc2nccc3[nH]c(-c4ccc(F)c(F)c4)nc23)c1 74386268 JFTZOAYDZHUTNE-UHFFFAOYSA-N 340.308 4.786 0 3 EJAF Cc1cc(C)cc(NC(=O)O[C@@H]2C[C@H]3C[C@H]2[C@H]2CCCCN2[C@H]3C)c1 263590704 JOVLQQGADSQTHI-KRFUXDQASA-N 342.483 4.503 0 3 EJAF CCc1cc([C@H]2[C@@H](c3ccc(Cl)cc3)C[C@@H]3CC[C@H]2N3C)on1 13532698 ZJSJRAMPYCUPKH-FAJBIJEISA-N 330.859 4.624 0 1 EJAF CC(C)=CCC/C(=C/CC/C(=C\CCc1ccoc1)C(=O)O)C(=O)O 15194342 QZDPUYWKZQBXTJ-HCKUEKJXSA-N 346.423 4.761 0 1 EJAF CC(C)=CCN1[C@H](C)Cn2c(S)nc3cc(Cl)cc(c32)[C@H]1C 27874403 SIUWCFHEUWWLTD-VXGBXAGGSA-N 335.904 4.710 0 1 EJAF Cc1ccc(C)c(COC[C@@H](N)C(c2ccccc2)c2ccccc2)c1 29549059 YCFJTEZSPZUZOJ-HSZRJFAPSA-N 345.486 4.979 0 1 EJAF CC1(C)C[C@H](c2nc(-c3cc4ccccc4oc3=O)cs2)CCO1 32266078 CSMQEAWBWHNWJJ-CYBMUJFWSA-N 341.432 4.589 0 1 EJAF biogenic CCC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(CC)c3ccccc13)N2C 36270684 BFBVDOLDGWMJFI-SBQCITLYSA-N 335.491 4.948 0 1 EJAF CCCCSC[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O 40747280 GGCPETSUFBTBRA-CUEQRXHNSA-N 326.502 4.515 0 1 EJAF CCN(CC)c1nc2ccc(Nc3ccccc3C(=O)O)cc2s1 58568570 UNSXLWGIWLKJAI-UHFFFAOYSA-N 341.436 4.584 0 1 EJAF COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3C)cc2)c1 63298325 YPJJSXBVVGPFHA-MRXNPFEDSA-N 346.430 4.557 0 1 EJAF CCCCSC[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 169361363 GGCPETSUFBTBRA-CTWBKLSMSA-N 326.502 4.515 0 1 EJAF CCCC(Br)(CCC)c1nc2ccc(Cl)nc2[nH]1 586970589 HCYIXDUXBDITAZ-UHFFFAOYSA-N 330.657 4.802 0 1 EJAF Cc1c(Br)ccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c12 587089916 IRESMQXHZXUHGD-SECBINFHSA-N 345.521 4.557 0 1 EJAF COc1cc2nc([C@@H](C)c3ccccc3C(F)(F)F)[nH]c2cc1F 587099182 YLJUOVDFQQXCPN-VIFPVBQESA-N 338.304 4.881 0 1 EJAF FC(F)Oc1ccc(-c2nc3c(Cl)nc(Cl)cc3[nH]2)cc1 587131104 XQNFGYYRJBYVPG-UHFFFAOYSA-N 330.121 4.533 0 1 EJAF COc1cc2[nH]c(-c3ccc(-c4ccccc4N)cc3)nc2cc1F 587249649 DAZFERUNVLXFHD-UHFFFAOYSA-N 333.366 4.627 0 1 EJAF CC[C@]1(c2cccc(Cl)c2F)CC(=O)c2cc(C)cc(N)c2O1 587385106 LXVAIPPHTQQXOU-GOSISDBHSA-N 333.790 4.640 0 1 EJAF O=C1C[C@H](c2c(O)ccc(Cl)c2F)Oc2c1ccc1c2CCCC1 587503537 HKAWWNWPOPQHMT-MRXNPFEDSA-N 346.785 4.770 0 1 EJAF CC(C)c1csc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)n1 587534198 BPKCBUQCRMGKEG-QGZVFWFLSA-N 327.449 4.852 0 1 EJAF C=C=C[C@]1(C(C)(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587814841 WCKUANLYZOCINI-DIFFPNOSSA-N 338.264 4.705 0 1 EJAF CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCO2 1857536462 FCLAXEDSOZZTRR-NSCUHMNNSA-N 349.352 4.579 0 1 EJAF CC1=C2CC[C@@H]3[C@@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@]23CN1C 2356551557 JQZBIMJLEOYQFP-FWPVJNDUSA-N 328.544 4.556 0 1 EJAF Cc1cccc(CNc2ncnc3ccc(-c4cccnc4)cc23)c1 4258509 PVYRKYZQNRKZNI-UHFFFAOYSA-N 326.403 4.612 0 3 EJAF Cc1ccc(CNc2nc(NCC3CC3)nc3ccsc23)c(C)c1 61929706 NFTFYQSLJPUCHQ-UHFFFAOYSA-N 338.480 4.742 0 3 EJAF CS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccccc2)cc1 1492399 YQFNXPINIXDIAQ-UHFFFAOYSA-N 347.439 4.905 0 1 EJAF COc1cc([C@@]2(C)CCCC(C)(C)[C@H]2C=O)c(C=O)cc1C(C)C 14508483 SSXHPHMXIMAVBZ-TZIWHRDSSA-N 330.468 4.914 0 1 EJAF biogenic Cc1cc(-c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)[nH]n1 29126523 MYEZZPURINWAGY-UHFFFAOYSA-N 335.794 4.547 0 1 EJAF Cn1c(-c2ccccc2F)nnc1C1(c2ccc(Cl)cc2)CCC1 38617983 QWPFWVRPEFMTNO-UHFFFAOYSA-N 341.817 4.745 0 1 EJAF Cc1cnc(-c2cnc(NCC3CCCCC3)nc2-c2ccco2)o1 82165479 XMCZTDAYODCPHD-UHFFFAOYSA-N 338.411 4.692 0 1 EJAF Clc1ccc(CO[C@@]2(c3ccccc3)C[C@@H]3CC[C@H](C2)N3)cc1 101300574 LOPJUGWAODIQIC-ACDBMABISA-N 327.855 4.667 0 1 EJAF CN1[C@@H]2CC[C@@H]1CC(O[C@@H](c1ccccc1)c1ccc(F)c(F)c1)C2 140122432 JBEBJQXFPAMUCH-LZJOCLMNSA-N 343.417 4.696 0 1 EJAF CCCCN(CCCC)C[C@H](O)c1ccc(Cl)c2ncccc12 169337299 ZSTRLLVQUOEIJO-SFHVURJKSA-N 334.891 4.824 0 1 EJAF Cc1nc(Br)sc1-c1nc2cc(Cl)cc(F)c2[nH]1 587011643 QFHJHJNVKLSLMM-UHFFFAOYSA-N 346.612 4.550 0 1 EJAF Oc1ccc2scc(-c3nc4cccc(Br)c4[nH]3)c2c1 587032040 FWKRJEBEGJQGSP-UHFFFAOYSA-N 345.221 4.913 0 1 EJAF Clc1ccc(-c2nc3ncc(Br)c(Cl)c3[nH]2)cc1 587071045 ZUMPMZHZELPIGU-UHFFFAOYSA-N 343.011 4.694 0 1 EJAF N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2ccc(Cl)cc2[nH]1 587081367 ZQGOQJDTVJFOPD-ZDUSSCGKSA-N 345.233 4.594 0 1 EJAF Cc1c(Br)cc2[nH]c(-c3ccc(CN=O)cc3)nc2c1C 587189778 FWCUWCUCRTTXKY-UHFFFAOYSA-N 344.212 4.876 0 1 EJAF Cc1cncc2nc(-c3cc4ccccc4cc3NC(=O)C(C)C)[nH]c12 587247955 ZGMGOZGGEPPECP-UHFFFAOYSA-N 344.418 4.681 0 1 EJAF C[C@@]1(c2c(F)cc(F)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587505630 MFCIIDGAUUCICW-FQEVSTJZSA-N 346.348 4.863 0 1 EJAF CCC(CC)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587814570 UKBQFGMQQOFCPG-HWPZZCPQSA-N 328.269 4.774 0 1 EJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2ccc(OC(C)C)cc2[nH]1 587932863 ZWCHHAJGJCOEBM-KKSFZXQISA-N 336.435 4.804 0 1 EJAF Fc1cc2n[nH]cc2cc1[C@H]1NCCc2cc(-c3ccccc3)ccc21 962669268 PPJAELCPQPUXKT-QFIPXVFZSA-N 343.405 4.604 0 1 EJAF CC(C)Oc1ccc([C@@]2(C)c3ccc(F)cc3C[C@H]3CCCN32)cc1 963109680 PUVRJWZXKMWUAT-KNQAVFIVSA-N 339.454 4.897 0 1 EJAF COC(=O)[C@H]1N=C1C=CCCCCCCCCC=C(Cl)Cl 2356808400 YTAJSQNWTBIJBI-HNNXBMFYSA-N 332.271 4.979 0 1 EJAF CC(C)c1cccc2nc3c(c(C(C)(C)C)c12)Cn1c-3cccc1=O 7991693 OCEHKINAGGTXGA-UHFFFAOYSA-N 332.447 4.846 0 1 EJAF O=C(Nc1nc(-c2ccccc2)nc2ccccc12)c1ccccc1 13862042 OTUOIHJJRAPDOB-UHFFFAOYSA-N 325.371 4.549 0 1 EJAF Brc1cccc(Nc2ncc(-c3ccccc3)s2)n1 14945020 NDYGPMFQINTRLH-UHFFFAOYSA-N 332.226 4.711 0 1 EJAF COc1ccc(-c2nc(N3CCCCC3)nc3ccc(C)cc23)cc1 28374968 BUKSJPBEXSSVAL-UHFFFAOYSA-N 333.435 4.604 0 1 EJAF CN1[C@H]2CC[C@@H]1[C@H](Cc1ccc(F)cc1)C[C@@H]2Cc1ccc(F)cc1 28525777 OFWHAWFSGDUVFQ-VVIORFSUSA-N 341.445 4.849 0 1 EJAF O=C(O)c1ccc(NCCCCC[C@@H](O)c2ccc(Cl)cc2)cc1 28772007 HPOPJZZFWQJLRV-GOSISDBHSA-N 347.842 4.744 0 1 EJAF Cc1c(Cl)ccc2c1NC(=O)C2(c1ccccc1)c1ccccc1 28883925 YFDWYUKOXQTHBE-UHFFFAOYSA-N 333.818 4.935 0 1 EJAF COc1cccc(CNc2ccc(NC(=O)Nc3ccccc3)cc2)c1 71295862 CTBUJYZSGBOXED-UHFFFAOYSA-N 347.418 4.951 0 1 EJAF CCC(CC)c1nc2c(NCC(C)C)ncnc2n1C[C@H](C)CC 82178167 WFHWSWCHQLJLBE-CQSZACIVSA-N 331.508 4.844 0 1 EJAF Clc1cccc(Oc2cncc(C3=C[C@@H]4CNC[C@@H](C3)C4)c2)c1 101576409 SJGHGXWQPNNDCN-ZIAGYGMSSA-N 326.827 4.540 0 1 EJAF CN1[C@@H]2CC[C@@H]1CC(O[C@@H](c1ccccc1)c1ccc(F)cc1)C2 137557484 UZEZLUPDWQLMSD-SBHAEUEKSA-N 325.427 4.557 0 1 EJAF COc1cc2c(cc1OCc1ccccc1)[C@H](c1ccccc1)NCC2 167647680 SUHMVDQIBAYLIK-QHCPKHFHSA-N 345.442 4.509 0 1 EJAF CCc1onc(C)c1-c1cc2[nH]c3ccnc(Cl)c3c2cc1OC 224899977 COGXANVMWYYUMM-UHFFFAOYSA-N 341.798 4.904 0 1 EJAF C[C@@H](SCc1ccccc1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586962411 DWPLVBYJECIXPS-SNVBAGLBSA-N 348.374 4.879 0 1 EJAF Cc1ccc2c3c(cc(-c4cncc(F)c4)nc13)-c1ccccc1C2=O 586995466 HGYVUSFAABPPLW-UHFFFAOYSA-N 340.357 4.956 0 1 EJAF CC(C)(C)c1ccc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c2c1 587091030 FKOPJTSSGPGDGY-UHFFFAOYSA-N 349.356 4.864 0 1 EJAF Cc1cncc(Cc2cnc3cccc4c3c2-c2ccccc2C4=O)c1 587108293 ZODPAIHLGZLRDX-UHFFFAOYSA-N 336.394 4.740 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(CCCc4ccc(C(C)C)cc41)[C@@H](C2)C3=O 587447257 ONNFJFFBLZZUJC-WMZHIEFXSA-N 348.442 4.798 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H]([C@H](C)CCc1ccccc1)CC2=O 587489608 PJYLNKYGQGTUBA-QVKFZJNVSA-N 338.447 4.947 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(-c3cnn(C)c3)c(C(=O)C(F)F)c2c1 587640415 CYRGAOUGNZTNSP-SNVBAGLBSA-N 331.366 4.530 0 1 EJAF COc1cc(C2(c3nc4ccc5nc(C)ccc5c4[nH]3)CC2)ccc1C 587925788 DGRNVDCRKSGZQK-UHFFFAOYSA-N 343.430 4.816 0 1 EJAF CC[C@@H](C)C[C@@]1(c2ncco2)NCCc2c(Cl)cc(Cl)cc21 963112383 PHJVBDZZZIECEE-PIGZYNQJSA-N 339.266 4.807 0 1 EJAF CC(C)c1ccc(N[C@@H]2CCCN(C(=O)c3cccs3)C2)cc1 11844394 OPIZDKQCAKWOCQ-QGZVFWFLSA-N 328.481 4.588 0 3 EJAF COc1ccc2c(c1)[C@@H](CCN1CCCC1=O)C[C@@H](c1ccccc1)C2 40422967 FWDPSMSBVQPFOL-PMACEKPBSA-N 349.474 4.521 0 1 EJAF Fc1ccc(F)c(CO[C@@H](CCn2ccnc2)c2cccs2)c1 71317907 BFYDCJACUPMTPD-INIZCTEOSA-N 334.391 4.571 0 1 EJAF Cc1cc2c3ccccc3n3c2c2c1O[C@]1(C)C[C@@H]2[C@H](C[C@@H]1O)C3(C)C 104376693 SIYXICWJEWHFMI-RBJIPABNSA-N 347.458 4.857 0 1 EJAF in-man Cc1ccc(-c2cc3c(cc2O)[C@@H](c2ccccc2)CN(C)CC3)cc1 299832724 QUTOXCQDVCWRKR-HSZRJFAPSA-N 343.470 4.987 0 1 EJAF CC(=O)c1ccc(-c2cc(-c3nc4c(C)nccc4[nH]3)ccc2F)cc1 587139521 NDBKYQRPWVMGTJ-UHFFFAOYSA-N 345.377 4.942 0 1 EJAF Fc1ccc(/C=C(\c2nc3cc(F)cnc3[nH]2)c2cccs2)cc1 587162505 CDSZLQCAMVUATH-ZSOIEALJSA-N 339.370 4.887 0 1 EJAF C[C@H](c1ccc(N(C)C)cc1)c1nc2cccc(Br)c2[nH]1 587197914 XNDTVMIOTDPFMM-LLVKDONJSA-N 344.256 4.543 0 1 EJAF O=C1c2ccc(O)cc2OC2(CCCCC2)[C@H]1c1ccc(F)cc1 587356243 ZVASXLFVISCQLL-SFHVURJKSA-N 326.367 4.593 0 1 EJAF Cc1cc(C)cc(-n2cccc2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587389181 FUZFORCQZYZBGQ-NRFANRHFSA-N 346.430 4.691 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(F)ccc1F)CC2=O 587465627 GBIPNXNKXYDQLK-LJQANCHMSA-N 332.346 4.504 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CC)(c1ccc(F)cc1)CC2=O 587468444 VDCUZPISWHZZQW-FQEVSTJZSA-N 328.383 4.755 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(CSC)o1)CC2=O 587493951 UVDQHPPCJWBXMO-QGZVFWFLSA-N 332.421 4.507 0 1 EJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1CC1=CCCCC1 587604594 XFYGOZWTDZJRSS-OALUTQOASA-N 336.387 4.613 0 1 EJAF COc1ccc([C@H](c2ccccc2)c2nc3cc(Cl)ncc3[nH]2)cc1 587931678 CPPNACYTXCIAPT-IBGZPJMESA-N 349.821 4.800 0 1 EJAF CC[C@@]1(Cc2nc3cc(C)c(C)cc3[nH]2)CC(=O)c2ccccc2C1 587962242 WIFXLBNZAGZETN-QFIPXVFZSA-N 332.447 4.948 0 1 EJAF COc1ccc(CNC(=O)N2c3ccccc3Oc3ccccc32)cc1 1772641826 BCXWPBAUNGFEOR-UHFFFAOYSA-N 346.386 4.849 0 1 EJAF CC(=O)Oc1ccc(C=CCC=Cc2ccc(OC(C)=O)cc2)cc1 2356522585 MCWSDPSEIBGXKQ-UHFFFAOYSA-N 336.387 4.654 0 1 EJAF CC(=O)Oc1cc(C)ccc1[C@@]1(C)CC[C@H](C)C1=CBr 2356583511 VYLWBTALJKKMTN-YVEFUNNKSA-N 337.257 4.887 0 1 EJAF C=Cc1ccc(C[C@@]2(C)C(=O)Nc3ccc(-c4cccnc4)cc32)cc1 61895770 GAJNOWCKJOZNRQ-HSZRJFAPSA-N 340.426 4.844 0 3 EJAF CC(=O)N[C@@H](c1ccccc1)c1nc(/C=C/c2ccccc2)cs1 61902555 HLNHIJZQYQWEOE-HYSAVQALSA-N 334.444 4.539 0 3 EJAF Cc1cccc(N2C(=O)CS[C@H]2c2c(F)ccc(C)c2Cl)c1 3626563 LWZMLHZGVSDRJE-KRWDZBQOSA-N 335.831 4.875 0 1 EJAF C[C@H]1CN(CCc2cccc(Cl)c2)CC[C@@]1(C)c1cccc(O)c1 13832996 OUQSVIMEPHKVHK-HRAATJIYSA-N 343.898 4.888 0 1 EJAF O=C(Nc1ncnc2oc(-c3ccc(Cl)cc3)cc12)C1CCCC1 14946146 LBWVDGKCYLGXAS-UHFFFAOYSA-N 341.798 4.672 0 1 EJAF Clc1ccc([C@H](c2ccc(-n3cccc3)cc2)n2ccnc2)cc1 28236791 XMQSYPCFQLQMOR-HXUWFJFHSA-N 333.822 4.965 0 1 EJAF Oc1cc(-c2[nH]c(-c3ccccc3)nc2-c2ccnnc2)ccc1Cl 28564063 HRCICYDCQKXUPS-UHFFFAOYSA-N 348.793 4.560 0 1 EJAF COc1cc2nccc(Oc3ccc(C)cc3C(C)=O)c2cc1OC 40937406 LKJLYSUFCYXICG-UHFFFAOYSA-N 337.375 4.555 0 1 EJAF C[C@@H](c1ccccc1)N1CCC2(CC1)O[C@H](CF)c1ccccc12 73169224 HFZMUQSGLRRVPN-OXJNMPFZSA-N 325.427 4.780 0 1 EJAF CCCCC[C@@H]1C[C@@H](O)c2cc(Cl)cc(Br)c2O1 95554094 SJLLWPYHTYTBLY-ZWNOBZJWSA-N 333.653 4.867 0 1 EJAF CC(C)(C)c1ccc(N[C@@H]2CCCC[C@H]2NC(=O)c2ccco2)cc1 473172858 ZHVMRVMGQKSOKL-QZTJIDSGSA-N 340.467 4.730 0 1 EJAF FC(F)(F)c1cccc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c12 587016795 NUDCJDJDCSFOSX-LLVKDONJSA-N 339.342 4.557 0 1 EJAF FC(F)(F)c1cccc2nc(Cc3csc(-c4ccco4)n3)[nH]c12 587018331 ZQIHJASTVDOJGI-UHFFFAOYSA-N 349.337 4.889 0 1 EJAF Fc1c(F)c(F)c2[nH]c(CSCc3ccsc3)nc2c1F 587024904 CHDHCBLEIMXOBK-UHFFFAOYSA-N 332.347 4.614 0 1 EJAF FC(F)(F)c1ccc(C(F)(F)F)c(-c2nc3cccnc3[nH]2)c1 587095016 MNFVCLFFZNGANS-UHFFFAOYSA-N 331.219 4.663 0 1 EJAF COC(=O)c1ccc2nc([C@H](C)c3ccccc3C(F)(F)F)[nH]c2c1 587099045 WGGUTFQHSONFEG-SNVBAGLBSA-N 348.324 4.520 0 1 EJAF CC(C)C(=O)CCc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587107070 NHWXLEYMVAWUOZ-UHFFFAOYSA-N 329.399 4.604 0 1 EJAF Fc1cncc(Cl)c1Cc1nc2cc(Cl)cc(Cl)c2[nH]1 587176601 XKKUGNURELQBKO-UHFFFAOYSA-N 330.577 4.648 0 1 EJAF Clc1cccc(-n2cc(-c3cc4c5c(cccc5n3)CC4)cn2)c1 587208811 AZTWNPFCXHYXQK-UHFFFAOYSA-N 331.806 4.840 0 1 EJAF COc1ccc(-c2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)o2)cc1 587413131 PZWQQKHNLTZWKB-FQEVSTJZSA-N 349.386 4.552 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCc3c1sc1ccccc31)O2 587414430 MGLYJYZBOFNNTG-NRFANRHFSA-N 349.455 4.989 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1cc(-c4ccccc4)cs1)[C@@H](C2)C3=O 587450545 HLASSTZRBFIQDG-HRAATJIYSA-N 348.423 4.912 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CC)(c1cccc(F)c1)CC2=O 587466350 KMEKSNOSAMPZAW-FQEVSTJZSA-N 328.383 4.755 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)([C@H]1CC3CCC1CC3)CC2=O 587489410 OMAMVZQXXSIHPA-VCJJVKLESA-N 328.452 4.895 0 1 EJAF Cc1ccc(Cl)nc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587500969 QNWARTLADQFLPD-INIZCTEOSA-N 327.811 4.629 0 1 EJAF CC[C@H](C)c1ccc2[nH]c(C)c(-n3cc(Br)cn3)c2c1 587637813 AIUDJRBFHKLEMD-JTQLQIEISA-N 332.245 4.938 0 1 EJAF Cc1cc2c(cc1F)[C@H](c1ccc(-c3ccc(F)cc3)o1)NCC2 962088979 FEDYQJWYLNHKTA-HXUWFJFHSA-N 325.358 4.768 0 1 EJAF Cc1cc(CCC(=O)O)ccc1OCc1ccccc1C(F)(F)F 1772612087 LVWLTSURGUEURL-UHFFFAOYSA-N 338.325 4.610 0 1 EJAF CC1(C)OC(=O)C=CC2=CC3=C(CC[C@@H]21)[C@]1(C)CCC(=O)[C@]1(C)CC3 2356629458 FVZNRLLUBWYIGZ-SSKFGXFMSA-N 340.463 4.680 0 1 EJAF 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0 1 EJAF Cc1ccccc1Nc1nc2ccc(-c3cc(C)c(O)c(C)c3)cn2n1 95554957 CYMPDYIXOHNZGG-UHFFFAOYSA-N 344.418 4.771 0 1 EJAF CN(C)C(=O)O[C@@H](c1cnccc1Cl)c1cccc2ccccc12 103198777 SHCIZQLKRQVJSP-GOSISDBHSA-N 340.810 4.676 0 1 EJAF O=C(Nc1ncccc1OCc1ccccc1)NC1CCCCCC1 206979919 BIXVEOOFHSHUJL-UHFFFAOYSA-N 339.439 4.505 0 1 EJAF C[C@H]1CC[C@@H]2C(C(=O)O)=CCC[C@]2(C)[C@H]1CC[C@@H](C)CCC(=O)O 238735026 CMFYKIQKJDQLOW-ARALAYPOSA-N 336.472 4.741 0 1 EJAF COC(=O)c1ccc2[nH]c(-c3ccc(-c4ccc(C)o4)cc3)nc2c1 586902176 CAEHMBXKJZRGKD-UHFFFAOYSA-N 332.359 4.585 0 1 EJAF Cc1nc2ccc(O)c3c2c(c1Cc1ccco1)-c1ccccc1C3=O 586991276 MDBYXSPTIMRGSM-UHFFFAOYSA-N 341.366 4.644 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@H](C1CCC1)C3 586991827 QVOPILFCVUUFMP-AWEZNQCLSA-N 327.383 4.592 0 1 EJAF Fc1cccc2nc(COc3ccccc3C3SCCS3)[nH]c12 587039268 DMULDNLDRNJPFP-UHFFFAOYSA-N 346.452 4.760 0 1 EJAF FC1(c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)CCCCC1 587131601 PQHFXIDKOKNSIT-UHFFFAOYSA-N 337.267 4.741 0 1 EJAF COc1ccc(-c2ccc(-c3nc4cnccc4[nH]3)c(F)c2)c(F)c1 587152824 RNBDTSDRXBSWQZ-UHFFFAOYSA-N 337.329 4.579 0 1 EJAF CN(C)[C@H](c1ccc(F)cc1)c1nc2cccc(C(C)(C)C)c2[nH]1 587163968 PNKLFOIXTVCTJW-GOSISDBHSA-N 325.431 4.651 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(C(=O)C3CCCC3)c1)O2 587406513 SBJHDEFAHAMOPE-FQEVSTJZSA-N 349.430 4.657 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Cl)s1)(C(C)C)O2 587411312 SEZIILGPWTYFAO-QGZVFWFLSA-N 335.856 4.809 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1c[nH]c3cccc(F)c13)CC2=O 587473204 YLXTZNJVLOSUOW-SFHVURJKSA-N 339.366 4.672 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc3cnccc3s1)CC2=O 587496719 SWNCTHIVTWBYRA-MRXNPFEDSA-N 339.416 4.661 0 1 EJAF CC[C@@]1(C2CCCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587820035 NWVBYSJBJCHSCV-GTNSWQLSSA-N 340.280 4.918 0 1 EJAF CC[C@@H]1CCC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587824403 VZBYVNXSGAEJHY-KANYHAFZSA-N 326.253 4.528 0 1 EJAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2cc(Cl)c(F)cc2[nH]1 587926546 IIAKHSWPUQZBPU-NSHDSACASA-N 348.805 4.915 0 1 EJAF 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CCCc1c(O)ccc2c1O[C@H](c1cc3c(F)cccc3[nH]1)CC2=O 587472648 SXGBEOGLUGLIIR-IBGZPJMESA-N 339.366 4.672 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(C(C)(C)C)nc1)CC2=O 587479068 AVQRLVSBOPGEPA-GOSISDBHSA-N 339.435 4.744 0 1 EJAF COc1ccc(-c2cnc3cnc(/C=C/c4ccccc4)cn23)cc1 1857549870 HFTCCMPDIDTCCU-JXMROGBWSA-N 327.387 4.575 0 1 EJAF O=C(Nc1ccccc1)c1ccc(Sc2nc3ccccc3[nH]2)o1 1857582402 SKYAZIXBICHPKV-UHFFFAOYSA-N 335.388 4.559 0 1 EJAF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)O[C@]3(O)CC[C@@]21C 2356594393 SLWGOYZIAQFRAQ-LPCQMJKOSA-N 334.500 4.693 0 1 EJAF Cc1ccc2c(c1O)[C@]1(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]1C2 2356729692 BOKAOWALBQCATC-AMQPJZBWSA-N 328.496 4.728 0 1 EJAF CCOC(=O)C=C1CC[C@@H]2[C@](O)(CC[C@@H]3C(C)(C)CCC[C@@]23C)C1 2356845747 OGZWWKHOWAJYEN-OVQGTLEDSA-N 334.500 4.634 0 1 EJAF Cc1cc(F)ccc1[C@@H](O)c1nc(-c2ccc3ccccc3c2)c[nH]1 61898489 QTTXEMZUVKNQDU-HXUWFJFHSA-N 332.378 4.759 0 3 EJAF Brc1cccc(Nc2ncnc3c2oc2ccccc23)c1 3815383 IBILPMVWJIFCOY-UHFFFAOYSA-N 340.180 4.882 0 1 EJAF CN1[C@H]2CC[C@@H]1C[C@@H](O[C@H](c1ccccc1)c1ccccc1F)C2 100834241 FLMFVONYZLSMMT-BMQTXXJKSA-N 325.427 4.557 0 1 EJAF c1ccc(-c2ccc(CN3C4=NCCN4c4ccccc43)cc2)cc1 299828380 JFXPIWRQXOVBRJ-UHFFFAOYSA-N 325.415 4.550 0 1 EJAF COc1cc2nc(Cc3ccc(Br)c(C)c3)[nH]c2cc1C 586977837 TZNLVOMYNBOFFJ-UHFFFAOYSA-N 345.240 4.542 0 1 EJAF C[C@H]1CCc2sc(-c3nc4nccc(Br)c4[nH]3)cc2C1 587032879 CJJXWMZSOVDSHE-QMMMGPOBSA-N 348.269 4.574 0 1 EJAF Clc1ccccc1CCc1nc2cccc(Br)c2[nH]1 587059042 LNDZDLIIWQJICT-UHFFFAOYSA-N 335.632 4.764 0 1 EJAF Cc1cnc2nc(-c3ccc(COc4ccccc4Cl)o3)[nH]c2c1 587064096 AKRQXLHTCHYMIL-UHFFFAOYSA-N 339.782 4.759 0 1 EJAF Cc1ccc2nc(-c3cc4cnccc4nc3C(F)(F)F)[nH]c2c1C 587116003 JBVUHZAIPOALFX-UHFFFAOYSA-N 342.324 4.809 0 1 EJAF Cc1cc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2cc1C 587120626 QYBBLIQGJATVNA-UHFFFAOYSA-N 348.250 4.607 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(Cc1ccccc1C(F)(F)F)O2 587382329 OXDOTMWLYJYADN-SFHVURJKSA-N 349.352 4.563 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccnc(C(F)F)c1)CC2=O 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AAYGPIMYNPLWPB-JRFVFWCSSA-N 345.486 4.928 0 1 EJAF O=C(Nc1ccccc1)Nc1ccc2c(-c3ccncc3)c[nH]c2c1 40763447 KRZTUJQSGRYMGT-UHFFFAOYSA-N 328.375 4.874 0 1 EJAF CCCC(=O)Nc1n[nH]c2cc(-c3ccc(C(F)(F)F)cc3)ccc12 49053355 HDHMULFUGUOVIM-UHFFFAOYSA-N 347.340 4.987 0 1 EJAF CCCCC[C@H](O)/C=C/C[C@H](CCCCCCC(=O)O)C(C)=O 59903405 DTMHMUBDLJAQOS-WYTCUBLDSA-N 326.477 4.504 0 1 EJAF CC12CCCc3cc(NC(=O)c4ccc(C(=O)O)cc4)cc(c31)CCC2 96907584 NDVDVWHRYNYIFL-UHFFFAOYSA-N 349.430 4.567 0 1 EJAF O=c1cc(/C=C/c2ccc(Br)cc2)oc2ccccc12 103171089 KMSDPHZZJQEQTQ-JXMROGBWSA-N 327.177 4.726 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2n1cccn1 118934075 RYIAPGBPXBVXQC-BLQWBTBKSA-N 338.495 4.658 0 1 EJAF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3CC[C@@H](C(C)C)[C@H](O)C3=CC[C@H]21 238777712 MPJIHLVHOCEXNG-HPMPOATDSA-N 348.527 4.735 0 1 EJAF Cc1cc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)on1 587098419 XTUJJJIQPGRLCV-UHFFFAOYSA-N 326.355 4.718 0 1 EJAF Cc1cc(Cl)cc2nc(-c3c(Cl)c(C(F)(F)F)nn3C)[nH]c12 587116183 RRZPXXMMBPJOGD-UHFFFAOYSA-N 349.143 4.597 0 1 EJAF CC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602614 KGTXAIZRPCMHAM-SIKLNZKXSA-N 346.382 4.659 0 1 EJAF CCC(CC)(CC)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603230 OEHNMVKNLSWCMJ-PXNSSMCTSA-N 340.419 4.939 0 1 EJAF CCC[C@]1(C(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587809846 BKLZRIOXZSHIDJ-BDJLRTHQSA-N 328.269 4.774 0 1 EJAF Cc1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587822093 ZWTSUXMLLCWDQE-PIGZYNQJSA-N 334.232 4.520 0 1 EJAF O=C(Cc1cccc2ccccc12)n1nc2cc1Oc1ccc(F)cc1-2 587873742 LGRHPHBLOURRED-UHFFFAOYSA-N 344.345 4.831 0 1 EJAF Cc1cc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)ccn1 653680448 FHSGJJZLTFFOQH-LJQANCHMSA-N 330.435 4.645 0 1 EJAF Cc1cccnc1[C@H]1CCC[C@]2(C1)NCCc1cc(Cl)ccc12 963392054 XNXCEBAIXRRPCW-OXJNMPFZSA-N 326.871 4.742 0 1 EJAF CO[C@H]1OC2(CCC(NCC3CCCCC3)CC2)c2ccccc21 1857544904 XDSZKZOLLACLGI-SGDIKTSBSA-N 329.484 4.670 0 1 EJAF O=C(O)[C@@H]1[C@H]2C=C[C@@H]3[C@H]4[C@@H]2[C@H](CC=CC=Cc2ccccc2)[C@H]4C[C@H]31 2356458078 HBOLNRUBYUUVLM-ZQFPTXTCSA-N 332.443 4.661 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@](C)(O)C[C@@H]21 5821101 KSGRDIFQZVURIF-ZOCZFRKYSA-N 332.484 4.931 0 1 EJAF in-vitro COc1cc2c(c(O)c1C(C)C)CC[C@@H]1C(C)(C)C(=O)CC[C@]21C 13480925 MODWZDLGDIQILP-IIBYNOLFSA-N 330.468 4.733 0 1 EJAF biogenic COc1ccc2c(Cc3ccc(Cl)cc3)c(CC(=O)O)ccc2c1 26647452 MQSSKUFTXAOSTC-UHFFFAOYSA-N 340.806 4.720 0 1 EJAF CCC[C@H](C)Oc1cc(/C=C/C(=O)O)cc(O[C@@H](C)CCC)c1O 29039150 HJLXPUJEADPWFQ-KYXFNPKGSA-N 336.428 4.625 0 1 EJAF Cc1cc(C)c2nc(-c3ccc(Cl)cc3)c(O)c(C(=O)O)c2c1 34803337 WYFYAZDPFHWPCD-UHFFFAOYSA-N 327.767 4.576 0 1 EJAF FC(F)(F)Oc1ccc(Nc2nc3cc(Cl)ccc3[nH]2)cc1 40379048 IYXKHSVZPKNRIC-UHFFFAOYSA-N 327.693 4.859 0 1 EJAF CC(C)CNc1cc(/C=C/c2ccccc2)nc(N(C)CC(C)C)n1 40789562 RCAUCWDHURDSPF-VAWYXSNFSA-N 338.499 4.807 0 1 EJAF COc1ccc(-c2ccc3c(-c4ccc(F)cc4)cnc(N)c3c2)cn1 45321804 RYVWHRYORNUHHP-UHFFFAOYSA-N 345.377 4.694 0 1 EJAF CCOC(=O)c1oc2cnccc2c1Nc1ccc2ccccc2c1 66075677 JJGRNGIGDJDDHN-UHFFFAOYSA-N 332.359 4.901 0 1 EJAF CC[C@H](C)Cn1c(C(C)C)nc2c(NCc3ccccc3)ncnc21 82178641 FXVMLOKOTITPIQ-HNNXBMFYSA-N 337.471 4.608 0 1 EJAF c1ccc(-c2nnc(-c3ccccn3)nc2NCC2CCCCC2)cc1 95570606 FTHAFMYRINDSEL-UHFFFAOYSA-N 345.450 4.593 0 1 EJAF CCc1nnc(-c2ccc(-c3ccccc3)cn2)n1-c1ccccc1F 96283521 KNGHOEPRLUNXLI-UHFFFAOYSA-N 344.393 4.698 0 1 EJAF Cc1ccccc1-c1nncc2nc(Oc3ccc(F)cc3)ccc12 138255139 RVPKALXSSTZFEW-UHFFFAOYSA-N 331.350 4.932 0 1 EJAF Cc1cc(-c2nc3c(C)cncc3[nH]2)ccc1-c1ccc(C(=O)O)cc1 586881947 ZXFREVYPEFUMJD-UHFFFAOYSA-N 343.386 4.607 0 1 EJAF Oc1nc2cc3nc(/C=C/c4cccc(Cl)c4Cl)[nH]c3cc2[nH]1 587053340 CTEHGZLVYSRQGN-SNAWJCMRSA-N 345.189 4.622 0 1 EJAF Clc1ccc(CN2CCC[C@@H]2c2nc3cncc(Cl)c3[nH]2)cc1 587074783 YPDGCTIXLPCIAS-OAHLLOKOSA-N 347.249 4.602 0 1 EJAF Cc1ccc2c3c(c4c(nc13)C[C@@H](C1CC1)C4)-c1ccccc1C2=O 587100046 DXRDSXYVELHHBF-AWEZNQCLSA-N 325.411 4.879 0 1 EJAF Cc1ccc(/C=C\c2nc3c(C)c(Br)cnc3[nH]2)cc1F 587146528 PCCUZBFNZGZFGG-WAYWQWQTSA-N 346.203 4.647 0 1 EJAF Cc1cc2nc(C(C)(C)C(C)(C)NC(=O)OC(C)(C)C)[nH]c2cc1C 587201421 MHHRHCAMWDTABV-UHFFFAOYSA-N 345.487 4.761 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cc(C)sc1C)(C(C)C)O2 587411724 UYVJTTNWIQXAIK-LJQANCHMSA-N 329.465 4.772 0 1 EJAF COc1cc2c3c(c1)O[C@]1(CCCC[C@@H]1Cc1ccccc1)[C@@H](C2)C3=O 587447173 MQKHWDIKNNAREN-FHJLPGHOSA-N 348.442 4.614 0 1 EJAF COC(=O)c1c(-c2ccccc2Br)[nH]c2cccc(F)c12 587632575 KKINJYCQOABCCF-UHFFFAOYSA-N 348.171 4.523 0 1 EJAF CCc1ccc(C(=O)c2c(C(F)F)[nH]c3c(C(=O)O)cccc23)cc1 587637311 GHHAZBIMYWYHIB-UHFFFAOYSA-N 343.329 4.597 0 1 EJAF CCC[C@]1(c2ccc(C)cc2)NCCc2cnc3c(OC)cccc3c21 963054401 IPLBASFAOZMEHF-HSZRJFAPSA-N 346.474 4.741 0 1 EJAF CO[C@@H]1C[C@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)c2ccc(O)c(C(C)C)c21 2356669145 NZLPMABGNQUXBT-VAKZPMALSA-N 346.467 4.756 0 1 EJAF CC=C(C)C(=O)OCc1c2c(c(OC)c3occc13)C=CC[C@H]2C 2356694943 NSUNDLABEGTTDM-CYBMUJFWSA-N 326.392 4.971 0 1 EJAF COC(=O)C1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC[C@@H](C)CCO 2356708717 ZYBRUCDLWWKGIM-QTQZEZTPSA-N 336.516 4.737 0 1 EJAF C[C@@H]1CC[C@]2(C)C(C(=O)O)=CCC[C@H]2[C@]1(C)CC(=O)c1ccoc1 2356728003 VXVZOLCENMIHPM-XWYOBAOASA-N 330.424 4.716 0 1 EJAF COc1ccccc1-c1csc([C@@H](O)c2cccc(Cl)c2)n1 61896907 CIBLTAGBMRWGMG-INIZCTEOSA-N 331.824 4.554 0 3 EJAF CN1[C@H]2CC[C@@H]1CC(O[C@@H](c1ccccc1)c1ccc(F)c(F)c1)C2 13800181 JBEBJQXFPAMUCH-APZTZJSISA-N 343.417 4.696 0 1 EJAF COc1cccc(-c2cc(N[C@H]3C[C@H](C)CC(C)(C)C3)ncn2)c1 82162358 LRVWPLBSAGDPCW-HOCLYGCPSA-N 325.456 4.779 0 1 EJAF CCCCCn1c(C2CC2)nc2c(NCc3ccccc3)ncnc21 82178700 KDCZGNBSWJDEMZ-UHFFFAOYSA-N 335.455 4.506 0 1 EJAF Oc1ccc(-c2nnc(-c3cc(Cl)cc(Cl)c3)s2)c(O)c1 95589732 PUTIZXDUMKWUNA-UHFFFAOYSA-N 339.203 4.590 0 1 EJAF CC(C)=CCC/C(C)=C/CNCCN[C@@H]1C2C[C@@H]3C[C@@H](C2)CC1(F)C3 101871903 RAUPWPVSBDMACE-SGUWDRMVSA-N 348.550 4.775 0 1 EJAF CC1(C)[C@H]2C[C@H]1CC[C@H]2CNc1cc(Oc2ccccc2F)ncn1 104930600 IHOMJDPSZMCNKG-ZNMIVQPWSA-N 341.430 4.892 0 1 EJAF c1ccc(CNc2nc(Nc3ccccc3)c3ccccc3n2)cc1 169337354 WOZPPDJBSRWZGH-UHFFFAOYSA-N 326.403 4.986 0 1 EJAF COC(=O)/C=C(\C)CC[C@@]1(C)[C@H](C)CC[C@]2(CO)C(C)=CCC[C@H]12 238740569 ULRMVTIMDXDHRY-BENVCIHDSA-N 334.500 4.657 0 1 EJAF Fc1cc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c2cc1F 587021882 QERBKJOWSPFKIS-UHFFFAOYSA-N 327.359 4.555 0 1 EJAF Cc1ccc(Cc2nc3c(C)cnc(Cl)c3[nH]2)cc1C(F)(F)F 587095437 YVAMDFQLIRTCGD-UHFFFAOYSA-N 339.748 4.838 0 1 EJAF Nc1c(-c2nc3cccc(OC(F)(F)F)c3[nH]2)ccc2ccccc12 587254911 YMHUTHVZBVBSMY-UHFFFAOYSA-N 343.308 4.864 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1cc4cc(C)c(C)cc4o1)[C@@H](C2)C3=O 587457140 ZQFBLKBCPCXGAM-BTYIYWSLSA-N 334.371 4.547 0 1 EJAF CCCc1c(O)ccc2c1OC1(CC2=O)CC(c2ccccc2F)C1 587467157 OOLMWKNPEOKHEH-UHFFFAOYSA-N 340.394 4.765 0 1 EJAF O=C1C[C@@H](c2cc(Cl)ccc2O)Oc2c1ccc1c2CCCC1 587498279 DUVZYXFYGQIPSH-SFHVURJKSA-N 328.795 4.631 0 1 EJAF CC(C)CC[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600334 ODUZVTVFSQLLKD-XLIONFOSSA-N 326.392 4.549 0 1 EJAF CCC1CCC2(CC1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587817061 HTNXXXQCKFVHFD-DLGFLZQMSA-N 340.280 4.918 0 1 EJAF C[C@H]1CC[C@]2(C[C@@H]1C)N[C@H](C)Cc1cc(Br)c(F)cc12 587818189 COYABCUOKXOGQK-KVFJLYFUSA-N 340.280 4.774 0 1 EJAF CN(C)CCOc1ccc(-c2nc(-c3ccc(F)cc3)cs2)cc1 587923165 SCRUDWBAAOLTAF-UHFFFAOYSA-N 342.439 4.557 0 1 EJAF COc1cc(C2(c3nc4cc(Cl)cc(C)c4[nH]3)CC2)ccc1C 587925039 JBFNWFNAJGFQHA-UHFFFAOYSA-N 326.827 4.922 0 1 EJAF COC(=O)C=C1CCN(c2cccc(-c3cc4ccccc4[nH]3)c2)CC1 618009369 BSOZTEDCJXJGJK-UHFFFAOYSA-N 346.430 4.535 0 1 EJAF Clc1cccc([C@@H]2c3ccsc3CCN2Cc2ccco2)n1 962713999 XUNMZMNWIDRFOQ-KRWDZBQOSA-N 330.840 4.537 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)C2(CC(c3ccc(OC)cc3)C2)N1 962955122 RULCTHMMCCUFEE-BNGSBABLSA-N 346.474 4.874 0 1 EJAF COc1ccc(-c2[nH]c3cc(Cl)ccc3c2Cn2ccnc2)cc1 1857746197 NQZRELFWFXKXKU-UHFFFAOYSA-N 337.810 4.742 0 1 EJAF CO[C@@H]1OC[C@@H]2C1=CCC=C(C)C[C@H](O)[C@@H]2[C@H](C)CCC=C(C)C 2356521765 KXOPCOTWHYFFPC-QNDFHXLGSA-N 334.500 4.631 0 1 EJAF COC(=O)C=C(CO)CC[C@@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@@]12C 2356543831 YXYJONNKPOKBIN-LQWHRVPQSA-N 334.500 4.657 0 1 EJAF CCCCCCC1=NO[C@H](c2ccsc2)[C@@H]1C(=O)NCCCC 4214382 IERFYDSFZYIFTN-IAGOWNOFSA-N 336.501 4.678 0 1 EJAF CC(C)=CCC[C@@](C)(O)[C@@H]1CC=C(COC(=O)c2ccco2)CC1 15248524 SMHIKDBMNREKKM-YLJYHZDGSA-N 332.440 4.660 0 1 EJAF biogenic CC[C@@]1(CCCNC)Cc2ccccc2N(c2ccc(C)cc2)C1=O 28528556 IHBSSBISPQPZFN-JOCHJYFZSA-N 336.479 4.612 0 1 EJAF Clc1ccc(O[C@H](CCn2cncn2)c2ccccc2)c(Cl)c1 40893456 AQPOQSMEPNVCNL-MRXNPFEDSA-N 348.233 4.795 0 1 EJAF CO[C@@H]1CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]32C)O1 40915952 FINUXPZIAACLEA-GPHILITQSA-N 342.479 4.770 0 1 EJAF CCCN(CCC)C(=O)c1nc(-c2ccccc2)c2ccccc2n1 84690753 HFAJDDFGAMRQOI-UHFFFAOYSA-N 333.435 4.559 0 1 EJAF Cc1cc(C)cc(-c2ccc3nc(NC(=O)C4CCCCC4)nn3c2)c1 95555974 UTEPOVQRHGZHJU-UHFFFAOYSA-N 348.450 4.532 0 1 EJAF CN[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1 95913655 BAWXWUZBFYSEDR-YZWRWILZSA-N 331.544 4.822 0 1 EJAF biogenic,in-vitro CC(C)Sc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)cc1 98083266 JVHHNIVYKYQAAB-MRXNPFEDSA-N 333.403 4.983 0 1 EJAF CCCCc1ccc(-n2[nH]c3c(cnc4cc(C)ccc43)c2=O)s1 147954574 IYOBXQWDLQTSHJ-UHFFFAOYSA-N 337.448 4.580 0 1 EJAF N=c1sc(=S)[nH]c2c1cc(-c1ccccc1)n2-c1ccccc1 169313038 MNJWIMBAAUXZOT-UHFFFAOYSA-N 335.457 4.896 0 1 EJAF C[C@H](CO)[C@@H]1CC[C@@H]2[C@H]3C[C@H](O)[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 299885073 UXLFZVDBEVSJPT-HCCATLGQSA-N 334.544 4.635 0 1 EJAF Clc1ccc2nc(-c3c(-c4ccccc4)nc4ncccn34)[nH]c2c1 473149174 INCIGNVOYLJBLV-UHFFFAOYSA-N 345.793 4.593 0 1 EJAF C[C@H]1CCc2nc3ccc(O)c4c3c(c2[C@@H]1C)-c1ccccc1C4=O 586991895 XPIVQFCBZBKKLO-NWDGAFQWSA-N 329.399 4.838 0 1 EJAF CC(C)Oc1ccc2nc([C@H]3SCCc4sccc43)[nH]c2c1 587036501 CYOFJLPPKAKXBJ-INIZCTEOSA-N 330.478 4.790 0 1 EJAF FC(F)(F)Oc1cccc2nc(CCc3ccccc3Cl)[nH]c12 587059067 LWFYKJFPIQDNPY-UHFFFAOYSA-N 340.732 4.900 0 1 EJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3cc(F)c(Cl)cc3[nH]2)n1 587080564 QNPJHKKETPWDNR-SSDOTTSWSA-N 327.190 4.843 0 1 EJAF CCOC[C@H]1CCc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587099297 YBBIVXDFZKWILV-CQSZACIVSA-N 343.426 4.821 0 1 EJAF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2cnc3ccccc3c2[nH]1 587148892 DRQKEPSIWKUBOV-SNVBAGLBSA-N 325.318 4.529 0 1 EJAF COc1ccc(NC(C)(C)c2nc3cc(Cl)c(F)cc3[nH]2)cc1 587201149 HTRITGXXEAEKDP-UHFFFAOYSA-N 333.794 4.711 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C(F)(F)F)cc1C)O2 587383513 XVFZEZAVBCKANW-INIZCTEOSA-N 335.325 4.611 0 1 EJAF CCCCCOc1cccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587401030 PKMPGMQTKAVPDG-FQEVSTJZSA-N 339.435 4.853 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(SC)cc1)CC2=O 587493696 UQZXMEWDFXFQGF-FQEVSTJZSA-N 342.460 4.947 0 1 EJAF COc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1 587525447 OVTYKAOMDBZGAA-JOCHJYFZSA-N 336.431 4.763 0 1 EJAF CC(C)(C)[C@@H]1C[C@]2(CS1)CC(=O)c1ccc3c(c1O2)CCCC3 587538624 QIJTWKDYTHHFDU-PXNSSMCTSA-N 330.493 4.821 0 1 EJAF O=C(c1cccnc1)c1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12 587629789 HRCVTVKOMBOABJ-UHFFFAOYSA-N 342.679 4.605 0 1 EJAF CCC(CC)C[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587818299 HUTZCHOCUHTNGG-IINYFYTJSA-N 328.269 4.990 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCCC2(C)C)N1 587822707 MCLKTZLENHHGMU-PIGZYNQJSA-N 340.280 4.918 0 1 EJAF Cc1ccccc1C(C)(C)c1nc2ccc(Br)cc2[nH]1 587954802 FYXWXQXKWKJVKF-UHFFFAOYSA-N 329.241 4.960 0 1 EJAF CC1(C)CCC[C@H]([C@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)C1 962730364 NMFOAEPNGLLVGF-CWRNSKLLSA-N 339.401 4.590 0 1 EJAF Cc1ccc2c3c1N(CC31CC1)[C@]2(C)c1ccc(C(F)(F)F)cn1 963728168 GMGQVFIORAZHQH-KRWDZBQOSA-N 330.353 4.538 0 1 EJAF CC[C@H]1CN2CC[C@H]1C[C@H]2COC(=O)Nc1cccc2ccccc12 2356298501 HGWZSCZNOJQJHI-SZMVWBNQSA-N 338.451 4.509 0 1 EJAF CC=Cc1cc(OC)c2c(c1)[C@H](C)[C@H](c1ccc(OC)c(O)c1)O2 2356453048 MKWRZRSZWLGZKK-HXPMCKFVSA-N 326.392 4.680 0 1 EJAF C[C@@H]1[C@H](c2ccc3c(c2)OCO3)C[C@H](c2ccc3c(c2)OCO3)[C@@H]1C 2356564560 TVNNKYFSPAYFHJ-GANFFNEQSA-N 338.403 4.687 0 1 EJAF Cc1ccc2ccccc2c1[C@@H](O)c1nc(-c2ccccc2F)c[nH]1 61895550 BPDHBNMVSCHHNF-HXUWFJFHSA-N 332.378 4.759 0 3 EJAF CC[C@@H](c1ccc(Cl)cc1)[C@@H](c1ccc(OC)cc1)n1cnnc1 6412011 POLZKOMRJUHSNX-RBUKOAKNSA-N 341.842 4.723 0 1 EJAF CC(=O)OC1=C(c2cccc(C)c2)Oc2ccccc2-n2cccc21 13491316 KVZFDIQHWWVDAR-UHFFFAOYSA-N 331.371 4.567 0 1 EJAF CC(C)(CO)CCCCC(=O)CCCC[C@@](C)(CO)c1ccccc1 28461107 SLICVXSQFVFRGW-QFIPXVFZSA-N 348.527 4.645 0 1 EJAF Cc1cc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc(C)n1 35654131 GERDQTKVUYDXOI-UHFFFAOYSA-N 338.414 4.884 0 1 EJAF CCCC(=O)Nc1cc(-c2ccsc2)nc(-c2ccsc2)n1 66111502 ORQJMCNIEBEXQC-UHFFFAOYSA-N 329.450 4.672 0 1 EJAF COc1ccc(CCNc2cc(-c3ccc(C(C)C)cc3)ncn2)cc1 82161940 RFMVPBHXDOVYLD-UHFFFAOYSA-N 347.462 4.930 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1[C@@H](O)CC(C)=C[C@@H]21 95618760 DJCKLUPKZRLTPE-KNBMTAEXSA-N 330.468 4.707 0 1 EJAF world CC(=O)Oc1cc(C)c(Br)cc1[C@]1(C)CC[C@@H]2C[C@@]21C 166743924 HLFLBKSSJJAWEL-DQYPLSBCSA-N 337.257 4.761 0 1 EJAF CCN(C[Si](C)(C)c1ccccc1)c1ccc(C(F)(F)F)cc1 195385174 BDYWLVWZZHAVGM-UHFFFAOYSA-N 337.461 4.687 0 1 EJAF Clc1ccccc1OCc1ccc(-c2nc3ccncc3[nH]2)cc1 587063839 ZGKLEULZIFBZIF-UHFFFAOYSA-N 335.794 4.857 0 1 EJAF CNc1cc(Cl)ccc1-c1nc2cc(Cl)c(Cl)nc2[nH]1 587066974 KARRBPWJYSLFPK-UHFFFAOYSA-N 327.602 4.627 0 1 EJAF CC(=O)[C@H](SCc1ccccc1)c1cc2c3c(cccc3n1)CC2 587216840 OJTKZJIKLJSTAN-NRFANRHFSA-N 333.456 4.897 0 1 EJAF CCCOc1ccccc1[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587484588 SMVYWSLGYNDCLZ-HXUWFJFHSA-N 340.419 4.840 0 1 EJAF C[C@]1(CCc2ccc(O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587531849 IEBKENUICRLOJH-QFIPXVFZSA-N 336.431 4.628 0 1 EJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1cc(C)ccn1 587860577 XQUYYGPYMBJCKP-UHFFFAOYSA-N 348.233 4.948 0 1 EJAF CCCOc1cccc2cc(-c3cn4nc(CC)sc4n3)oc12 653684772 OIKBSWIUEKWSHG-UHFFFAOYSA-N 327.409 4.555 0 1 EJAF CC(C)c1ccccc1[C@H]1SCC(=O)Nc2ncc(Cl)cc21 653782522 TUIBJXGWBXNGHT-MRXNPFEDSA-N 332.856 4.633 0 1 EJAF C/C=C1/[C@H](O)C[C@H]2[C@@H]3CC[C@@H]4C[C@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C 1772578689 FQCKXLCEUKCIDA-VTOZLJMMSA-N 345.571 4.876 0 1 EJAF C[C@H](CCC(=O)O)CC[C@@H]1[C@H](C)CC[C@H]2C(C(=O)O)=CCC[C@@]21C 2356630109 CMFYKIQKJDQLOW-IPLAQRPESA-N 336.472 4.741 0 1 EJAF CO[C@@H]1O[C@H]2C[C@]3(C)C(C)=CCC[C@@H]3[C@@]1(CCc1ccoc1)[C@@H]2C 2356660448 MJUKJRODFNJMPC-UDBQEWARSA-N 330.468 4.972 0 1 EJAF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@@H](C)[C@@]12C 2356681017 BRYHBHIVFOXTSH-VLBMKZOESA-N 330.424 4.777 0 1 EJAF CCCc1cc2c(cc1O)C(C)(C)[C@@H](CCSc1ccccn1)O2 13453234 OEUSJQAZAIGXDJ-GOSISDBHSA-N 343.492 4.961 0 1 EJAF COC[C@@H]1CCCN1CCc1c[nH]c2ccc(-c3cccs3)cc12 28012212 JPQGCWNLEUEINE-KRWDZBQOSA-N 340.492 4.550 0 1 EJAF COc1ccc(/C=C2/c3ccccc3C(=O)c3ccsc32)cc1OC 35080114 IREDIFZABTXHIT-BOPFTXTBSA-N 348.423 4.899 0 1 EJAF CC1CCN(CCCOCCCOc2ccc(C(C)(C)C)cc2)CC1 40940037 MQEBQPBPFOSSOA-UHFFFAOYSA-N 347.543 4.892 0 1 EJAF CC(C)CCc1cc2c(cc1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2 66166309 XCHKYZONRHDRBY-CQSZACIVSA-N 348.748 4.720 0 1 EJAF C[C@@H]1[C@@H](NCc2coc(-c3cccc(F)c3)n2)C[C@H]2C[C@@H]1C2(C)C 72100832 FAJQZXYMOIOIHP-YENGBRFLSA-N 328.431 4.641 0 1 EJAF C/C(=C\c1nsc(Nc2ccc(Cl)c(Cl)c2)n1)NC1CC1 103947701 FFQGJWPIDLAJJR-SOFGYWHQSA-N 341.267 4.701 0 1 EJAF Cn1c(-c2ccc(-c3nc4ccccc4n3C)s2)nc2ccccc21 169701621 RYUCIOYLAHJCPK-UHFFFAOYSA-N 344.443 4.856 0 1 EJAF CCOC(=O)c1ccc2nc([C@H](C)SCc3ccccc3)[nH]c2c1 586964407 YWQOIUCAQCOIIP-ZDUSSCGKSA-N 340.448 4.734 0 1 EJAF Cc1cc(Cl)ccc1OCCCc1nc2ccc(F)c(F)c2[nH]1 587066518 PFDGCQBRPCZGKK-UHFFFAOYSA-N 336.769 4.815 0 1 EJAF C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2ccc(Cl)nc2[nH]1 587070195 QNCFLFUZQPLUCZ-SECBINFHSA-N 334.206 4.641 0 1 EJAF C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2ccc(Cl)nc2[nH]1 587070198 QNCFLFUZQPLUCZ-VIFPVBQESA-N 334.206 4.641 0 1 EJAF Fc1cc(Br)cnc1-c1nc2cc3ccccc3cc2[nH]1 587157407 KVVCHFCWPGADPM-UHFFFAOYSA-N 342.171 4.680 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)([C@@H](C)c1ccc(Cl)cc1)[C@@H](C2)C3=O 587418416 AVMJYFYOHYTDEJ-QUGJLEDBSA-N 342.822 4.658 0 1 EJAF COc1ccc2[nH]cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2c1 587523952 JDGHPKDQGQHQEN-OAQYLSRUSA-N 347.414 4.762 0 1 EJAF CC[C@H](C)c1ccc2[nH]c(C(F)(F)F)c(C(=O)c3cnn(C)c3)c2c1 587641609 NLSZXMCPZVRAFG-JTQLQIEISA-N 349.356 4.665 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC2(C)CC2)N1 587809681 AUQDIKOJJZXPMW-QFYYESIMSA-N 326.253 4.528 0 1 EJAF CCC[C@@H]1CCC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587822543 LCSMHVLYLXWEQN-PPHDSNJXSA-N 340.280 4.918 0 1 EJAF COc1ccc([C@@H](c2ccccc2)c2nc3ccc(F)cc3[nH]2)cc1 587934058 AMJGZDMYLDRYOF-HXUWFJFHSA-N 332.378 4.891 0 1 EJAF COC(=O)C=C(C)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@H](O)CC[C@]12C 2356541210 QQTXANYFILYUKH-NEYJZJCJSA-N 334.500 4.656 0 1 EJAF Cc1nc2c(-c3ccc(O)cc3)c(-c3ccccc3)nn2c(C)c1C 13585013 WJUIJCXNRUKYMK-UHFFFAOYSA-N 329.403 4.694 0 1 EJAF CCc1cccc2c(/C=C(/C(=O)O)c3ccccc3)cc(OC)c(O)c12 27524944 APOHJFHOLVUERB-LDADJPATSA-N 348.398 4.742 0 1 EJAF Cc1ccc2c(c1O)[C@@]1(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]1C2 40979242 BOKAOWALBQCATC-AWTYYCOISA-N 328.496 4.728 0 1 EJAF COc1ccc2c(c1)sc1c(=O)oc(-c3ccc(F)cc3)cc12 43076401 ZSTSFWBZDZTNRT-UHFFFAOYSA-N 326.348 4.822 0 1 EJAF COc1ccccc1Oc1cncc(NCCC2=CCCCC2)n1 82068494 HZYKHGUFHZXCDE-UHFFFAOYSA-N 325.412 4.580 0 1 EJAF CCOC(=O)c1ccc(-c2c(-c3ccccc3)nc3ccccn23)cc1 95576631 ZFUHTPVRZYPXAQ-UHFFFAOYSA-N 342.398 4.845 0 1 EJAF CCCCCNC(=O)/C=C/C=C/CC/C=C/c1ccc2c(c1)OCO2 96914770 QBPGLRHVWQYWFM-ICWVDDBFSA-N 341.451 4.628 0 1 EJAF C(=C/c1n[nH]c2cc(-c3ccncc3)ccc12)\c1nc2ccccc2[nH]1 167236387 UWAOKHYREKMQOX-BQYQJAHWSA-N 337.386 4.672 0 1 EJAF C/C=C1\C([C@]2(C)CCCC(C)(C)C2)=CC[C@@H]2C(=O)O[C@@H](OC(C)=O)[C@H]12 238755787 YXPFTOMEKAXZPB-CTJVAFLISA-N 346.467 4.548 0 1 EJAF Cc1ccc([C@H](C)[C@@H](O)c2nc3ccc4nc(C)ccc4c3[nH]2)cc1 586891883 REGHDVWGTILYHC-VBKZILBWSA-N 331.419 4.565 0 1 EJAF Cc1cnc(Cl)c2[nH]c(CCCCCCCCCCCO)nc12 586894877 XIRQARYOGBYKEJ-UHFFFAOYSA-N 337.895 4.965 0 1 EJAF FC(F)(F)c1cc2nc(-c3occ4c3CCC4)[nH]c2cc1Cl 586904967 FDCFZTXFSPLTMK-UHFFFAOYSA-N 326.705 4.984 0 1 EJAF CC(C)(C)c1cccc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c12 587091166 GHJRZJXDVNBYPA-UHFFFAOYSA-N 349.356 4.864 0 1 EJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3cccc(Br)c3[nH]2)c1F 587151459 HXUSSUPEXVAHKY-UWVGGRQHSA-N 349.178 4.875 0 1 EJAF Fc1cccc([C@H]2C[C@@H]2c2nc3cc(Br)cc(F)c3[nH]2)c1 587161453 OGDGRQKLBCVIFX-NEPJUHHUSA-N 349.178 4.875 0 1 EJAF Brc1cccc2c1CCc1c-2nc2cccc3c2c1CC3 587209317 NDGFXDUWXYJYNV-UHFFFAOYSA-N 336.232 4.862 0 1 EJAF CC(=O)N[C@H](Cc1nc2ccc(C(C)(C)C)cc2[nH]1)c1ccc(C)cc1 587216927 QXCDCVOSMSXGBC-LJQANCHMSA-N 349.478 4.589 0 1 EJAF COc1cc2c3c(c1)O[C@@](CC(C)C)(c1ccccc1C)[C@@H](C2)C3=O 587445152 ZKYZGMJRYVSUEY-AVRDEDQJSA-N 336.431 4.693 0 1 EJAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1CC(F)=C(F)F 587621894 OFUSFYWVTZZNFA-UHFFFAOYSA-N 344.134 4.735 0 1 EJAF COc1cc(C)ccc1-c1nc2cc(C)cc(Br)c2[nH]1 587924693 AZZNBTUCOHFFEU-UHFFFAOYSA-N 331.213 4.618 0 1 EJAF Clc1cncc2nc(Cc3ccccc3Oc3ccccc3)[nH]c12 587949491 UYMMPZRBVRFWBW-UHFFFAOYSA-N 335.794 4.994 0 1 EJAF COc1ccc2c(c1)[C@@](C)(c1sccc1Cl)N(C(C)C)CC2 962092860 QZIAJSTYALFMQE-SFHVURJKSA-N 335.900 4.940 0 1 EJAF CO[C@]1(C)CCC=C(C)CCC2=C(C)CO[C@H]2C=C(C)CC[C@H]1O 2356423000 LRMBVPPNMSRMSA-PWRODBHTSA-N 334.500 4.715 0 1 EJAF CC(C)CNC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccccc1 773806 PCSKGNLXSCSRTP-UHFFFAOYSA-N 338.382 4.534 0 1 EJAF O=C1c2ccccc2CC[C@@H]1CC1CCN(Cc2ccccc2)CC1 13744596 KCPFVNMAGFFSNZ-OAQYLSRUSA-N 333.475 4.734 0 1 EJAF COc1cc2c(c(O)c1CC=C(C)C)C(=O)C[C@@H](c1ccccc1)O2 15115082 SIGVEYBZDIDQLH-KRWDZBQOSA-N 338.403 4.616 0 1 EJAF biogenic CCN(CC)CCCCOc1ccccc1CCc1ccccc1 29484613 ILRIFHRNCLJGDA-UHFFFAOYSA-N 325.496 4.973 0 1 EJAF Cc1cccc(C)c1NC(=O)c1cccc2c1C(=O)c1ccccc1-2 35812567 VHVCTWPJCTWWFY-UHFFFAOYSA-N 327.383 4.767 0 1 EJAF O=c1cc(/C=C/c2ccc(OC(F)(F)F)cc2)oc2ccccc12 42965949 GYZWAZAZEOTJDX-JXMROGBWSA-N 332.277 4.862 0 1 EJAF Cc1onc(-c2cccc(F)c2)c1C(=O)N(C)c1ccc(Cl)cc1 45372585 DMPXXMYUUVEGKT-UHFFFAOYSA-N 344.773 4.719 0 1 EJAF CC(C)(C)c1ccc(CN2C3=NCCN3c3cc(Cl)ccc32)cc1 299825993 DLPJLLUEDLPPCF-UHFFFAOYSA-N 339.870 4.834 0 1 EJAF C[C@@H]1c2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)CC[C@H]1C 586991891 XPIVQFCBZBKKLO-NEPJUHHUSA-N 329.399 4.838 0 1 EJAF CC(C)(Oc1ccc(Br)cc1)c1nc2ccc(F)cc2[nH]1 586996676 SFCBHQHTNINDLY-UHFFFAOYSA-N 349.203 4.779 0 1 EJAF Oc1ccc(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c(Cl)c1 587055198 UMNYIAGKAADIOS-UHFFFAOYSA-N 330.668 4.747 0 1 EJAF O=C1c2ccccc2-c2c(Cc3cncc(F)c3)cnc3cccc1c23 587104035 MMPMCTFBASKERH-UHFFFAOYSA-N 340.357 4.571 0 1 EJAF Cc1ccc(/C=C/c2nc3cc(-n4cccn4)c(F)cc3[nH]2)cc1F 587146398 KNRXWUKIUVTXIE-AATRIKPKSA-N 336.345 4.506 0 1 EJAF Nc1ccc(/C=C/c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)cc1 587251220 CHBNSWFCEOTARH-ZZXKWVIFSA-N 337.732 4.988 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(-c3ccccc3)c1)O2 587405495 LPFIBMDAQOJKEK-OAQYLSRUSA-N 329.399 4.951 0 1 EJAF CCOC(=O)c1c(-c2ccc(F)cc2)[nH]c2cc(Cl)c(F)cc12 587630663 OMKGLGYBRKXFSH-UHFFFAOYSA-N 335.737 4.943 0 1 EJAF Oc1ccccc1C[C@H]1COC[C@@H]1Cc1ccc(Cl)c(Cl)c1 1772653464 PQJOPQVQYVRFRR-GJZGRUSLSA-N 337.246 4.747 0 1 EJAF COc1c2c(c(COC(=O)C(C)C)c3c(C)coc13)[C@H](C)CCC2 2356595115 UDAIPOGMXJGGDN-GFCCVEGCSA-N 330.424 4.889 0 1 EJAF CCC(=O)O[C@H]1CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C 3872488 PQCRZWCSVWBYSC-JLCRNFDHSA-N 328.452 4.570 0 1 EJAF in-vitro C[C@H]1CCCC[C@@H]1n1c(-c2ccccn2)nc2cc(C(=O)O)ccc21 13588413 FAKPTXJWURCYDX-GUYCJALGSA-N 335.407 4.548 0 1 EJAF C[C@H](CCCc1cccc(OCc2ccc3ccccc3n2)c1)C(=O)O 13917913 GNOXHZLWUGJLFH-MRXNPFEDSA-N 349.430 4.857 0 1 EJAF CC[C@@H](c1ccc(Cl)c(Cl)c1)n1c(C(=O)OC)c[nH]c1=S 28336552 YHOSYQYEHFHXEX-NSHDSACASA-N 345.251 4.638 0 1 EJAF CN1CC=C(c2c[nH]c(-c3ccc(F)cc3)c2-c2ccncc2)CC1 34005789 CQWRMGCHJURACZ-UHFFFAOYSA-N 333.410 4.602 0 1 EJAF COc1cc(OC)c2c(C)[n+](-c3c(C)cc(C)cc3C)c(C)cc2c1 40933438 VVLLGDOKYLHISM-UHFFFAOYSA-N 336.455 4.676 0 1 EJAF Clc1cccc(O[C@H](c2cccnc2)C2CCNCC2)c1Cl 42923182 NTBRVAZZXJHBGJ-KRWDZBQOSA-N 337.250 4.508 0 1 EJAF Cc1ccccc1CNc1noc(-c2c(-c3ccccc3)noc2C)n1 45210552 UIWFOLYLIJVXJA-UHFFFAOYSA-N 346.390 4.621 0 1 EJAF Nc1cccc(SC[C@@H](O)Cn2c3ccccc3c3ccccc32)c1 84672201 MTKRLQYTKGRBNG-INIZCTEOSA-N 348.471 4.530 0 1 EJAF Cc1cccc(-c2ccc(O[C@@H](Cc3ccccc3)C(=O)O)cc2)c1 95596051 HAVTVADZZNLNFN-NRFANRHFSA-N 332.399 4.737 0 1 EJAF CCCCn1cc(C(=O)c2ccc(F)cc2)c2cccc(OC)c21 96905985 SJBQHTJABWCWCF-UHFFFAOYSA-N 325.383 4.820 0 1 EJAF c1ccc(N(CC2CC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)cc1 204144338 YIASGWKTQIIDIL-UHFFFAOYSA-N 341.418 4.568 0 1 EJAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@H]1[C@@H](C)c3ccoc3C[C@H]12 238754713 CKWZZMAZBSXPHZ-MQYQAYFOSA-N 330.468 4.951 0 1 EJAF Fc1cc2[nH]c(-c3csc4c3CCOC4)nc2cc1C(F)(F)F 587031245 CGNJYSHVCRYSSP-UHFFFAOYSA-N 342.317 4.522 0 1 EJAF O[C@@H](c1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccccc1Cl 587059444 QIPAGRHPWLBQES-CYBMUJFWSA-N 327.598 4.605 0 1 EJAF Cc1nc2c(C)ccc3c2c(c1CC(=O)C(C)C)-c1ccccc1C3=O 587099551 MHFQVPMIWHBLKP-UHFFFAOYSA-N 343.426 4.831 0 1 EJAF Oc1ccc2nc(-c3sc(-c4ccccc4)nc3C(F)F)[nH]c2c1 587128216 JANJLZJWEQDBBX-UHFFFAOYSA-N 343.358 4.997 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(Cl)ccc1Cl)O2 587376889 UZLJRULHQMODSM-KRWDZBQOSA-N 336.218 4.765 0 1 EJAF Cc1cc(C)c2c(c1)[C@@]1(CCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587535575 LJTOTPDBZUILGG-HSZRJFAPSA-N 348.442 4.825 0 1 EJAF O=C(c1c(-c2ccco2)[nH]c2ccc(F)c(Cl)c12)C(F)(F)F 587629574 CHRUKQAREUYMQP-UHFFFAOYSA-N 331.652 4.965 0 1 EJAF Cc1c(CC(=O)c2ccc(Br)cc2)[nH]c2cc(F)ccc12 587632993 VEIJTRMERBVBTM-UHFFFAOYSA-N 346.199 4.803 0 1 EJAF CCC[C@]1(C2CC2)N[C@H](C)Cc2ccc(F)c(Br)c21 587816146 UTFQAFGISGRCTA-QLJPJBMISA-N 326.253 4.528 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CCCCCC2)N1 587820379 ZZWBUSKCBFOBDD-SJKOYZFVSA-N 338.264 4.838 0 1 EJAF Fc1cc(F)c2c(c1)[C@@]1(CC2)NCCc2c(Cl)cc(Cl)cc21 963117389 DWEDOARHGBDIFV-KRWDZBQOSA-N 340.200 4.607 0 1 EJAF COc1ccc2c(c1)CCN1[C@@H](C3CC3)c3[nH]c4ccccc4c3C[C@H]21 1772593731 AGQZXXPCICVVIE-GGAORHGYSA-N 344.458 4.783 0 1 EJAF Cc1cc(=O)n2cc(-c3ccc(Cl)cc3)nc2n1C1CCCCC1 1857539119 JASHNGKBCWHXAO-UHFFFAOYSA-N 341.842 4.630 0 1 EJAF c1ccc2c(c1)[nH]c1c(N3CCC(N4CCCCCC4)CC3)nccc12 1911572752 MEGOWSYEKFWKIR-UHFFFAOYSA-N 348.494 4.561 0 1 EJAF CC=C(C)[C@@H]1O[C@@H]2C(C)=C[C@](C)(C=CC(=O)O)[C@@H]3C(C)=C[C@]1(C)[C@]23C 2356464341 GNTZLKVQQONGDC-GVUKCBQMSA-N 342.479 4.916 0 1 EJAF CO[C@@H]1c2cc(C(C)C)c(O)cc2[C@]2(C)CCC[C@]3(C)CO[C@@H]1[C@H]32 2356765594 BVELDVCZJFBEBH-XNTOXWQXSA-N 330.468 4.680 0 1 EJAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1C(O)(C1=CCCC1)C1=CCCC1 1654881 OBVRINWDSAUMTD-QZTJIDSGSA-N 347.499 4.632 0 1 EJAF O=C1c2cccn2-c2ccccc2O[C@H]1c1ccc2ccccc2c1 5940426 WZFSCKDQAOWZJL-QFIPXVFZSA-N 325.367 4.947 0 1 EJAF CCC[C@@]1(CC(=O)O)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21 13586488 DKHFCUNJXIAWGU-INIZCTEOSA-N 342.222 4.518 0 1 EJAF CC(C)c1ccc(O[C@](C)(Cc2ccc3c(c2)CCC3)C(=O)O)cc1 27526896 WGVLCUYXUGQSTK-JOCHJYFZSA-N 338.447 4.764 0 1 EJAF CC/C=C\[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@H]3CC[C@H](O)[C@@]3(C)CC[C@H]12 34633746 XWXPYFOXMZUJSC-CNUOXOOMSA-N 330.512 4.617 0 1 EJAF Clc1cc(-n2nc(-c3ccccc3)cc2-c2ccccc2)ncn1 34859679 KUKBBCBRTATCEU-UHFFFAOYSA-N 332.794 4.650 0 1 EJAF CCC[C@H](C)COC(=O)c1cccc(C(=O)OC[C@H](C)CCC)c1 40876714 RKLIVOWOUQBRSE-IYBDPMFKSA-N 334.456 4.873 0 1 EJAF CC(=O)c1ccc(-c2ccc3ncnc(NCc4ccc(C)o4)c3c2)o1 66129113 VEZMEVYFLSFZQW-UHFFFAOYSA-N 347.374 4.606 0 1 EJAF Clc1ccc([C@@H]2C[C@H](c3ccccc3Cl)n3ncnc3N2)cc1 72112112 BXFMHHGBXLNPTL-JKSUJKDBSA-N 345.233 4.731 0 1 EJAF COc1ccc(CN[C@H](c2ccc(Cl)cc2)c2cccnc2)cc1 72185076 ZLHQYVFKLRJFQE-HXUWFJFHSA-N 338.838 4.623 0 1 EJAF CC1(C)[C@H]2CC[C@H](CNc3cc(Oc4ccc(F)cc4)ncn3)[C@@H]1C2 82067358 KGMHFRJFDYUMBQ-KEYYUXOJSA-N 341.430 4.892 0 1 EJAF CCC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCO)c3[C@H](C1)C2 101279811 SYDCSACHOOPYMT-ZIAGYGMSSA-N 342.870 4.679 0 1 EJAF CN(C)C1(CC2CCCC2)CCC(c2ccccc2)(N(C)C)CC1 146997979 WYUNMCFJWKBZGT-UHFFFAOYSA-N 328.544 4.898 0 1 EJAF CC/C(C)=C\c1ccnc2c(N[C@H](C)CCCN)cc(OC)cc12 169325909 CDWUKYZUHBXBGF-QKXCFHHRSA-N 327.472 4.596 0 1 EJAF Cc1ncsc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586994448 SKOHIOUKQITDRC-UHFFFAOYSA-N 344.395 4.584 0 1 EJAF Clc1ccc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc2c1 587232340 PWRUEKNVMPWEKS-UHFFFAOYSA-N 337.810 4.766 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](Cc1ccc(F)cc1Cl)CC2=O 587465459 CZILPBDRLINRTN-ZDUSSCGKSA-N 348.801 4.714 0 1 EJAF CCO[C@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C12CCCC2 587527153 YUXXHYSCXLGUGZ-SIKLNZKXSA-N 340.463 4.639 0 1 EJAF O=C1C[C@H](c2ccc3oc(CO)cc3c2)Oc2c1ccc1c2CCCC1 587533338 PQWYGOXGXSYACB-OAQYLSRUSA-N 348.398 4.510 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@H]2C2CCC2)N1 587817776 AZRSVQYTTDCVFK-ANTHHZPCSA-N 338.264 4.528 0 1 EJAF CCc1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587820466 PMWVDCKUSRCDHA-VOJFVSQTSA-N 348.259 4.774 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(-c3nc4ccccc4[nH]c3=S)n1)O2 587875793 JKYXAAUWIITJJN-UHFFFAOYSA-N 336.351 4.390 0 1 EJAF CC[C@@H](c1ccccc1)[C@]1(c2ccccc2)NCCc2c(C)ccnc21 963078896 ZSJRCHKTMAVFLS-UPVQGACJSA-N 342.486 4.973 0 1 EJAF CC[C@]1([C@@H]2CCOC(C)(C)C2)NCCc2c(Cl)cc(Cl)cc21 963121535 MLXARTLTPOVMQE-KZULUSFZSA-N 342.310 4.950 0 1 EJAF CC(=O)c1c(Nc2ccc(Cl)cc2)nc2c(F)cc(F)cc2c1O 1857554917 TYLVQHOYDRNYKJ-UHFFFAOYSA-N 348.736 4.818 0 1 EJAF CC=C(C)C(=O)O[C@@H]1C=C(C(=O)O)CCC=C(C)CCCC1(C)C 2356719140 PBTOAGVJOXIDDW-QGZVFWFLSA-N 334.456 4.812 0 1 EJAF CN(C)CCC[C@@H]1c2ccccc2Sc2ccc(Cl)cc2[C@@H]1O 347706 XBNLEWFFGFWJLC-DNVCBOLYSA-N 347.911 4.964 0 1 EJAF CC(C)n1c(=O)c2c(-c3ccc(Cl)cc3)ncn2c2ccccc21 13758853 UCVUBNWYKCIKHV-UHFFFAOYSA-N 337.810 4.551 0 1 EJAF CCCCCOc1ccccc1[C@H](O)CCCCCCC(=O)OC 27646264 MQQIFKHDIFMBST-GOSISDBHSA-N 336.472 4.803 0 1 EJAF Cc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2 29345316 XBSBSLPEDKNWJF-UHFFFAOYSA-N 337.785 4.596 0 1 EJAF COc1ccc(/C=C/c2cnc(/C=C/c3ccc(OC)cc3)cn2)cc1 34574062 ZGXQLVRLPJXTIK-LQIBPGRFSA-N 344.414 4.835 0 1 EJAF C1=N/c2ccccc2OCCOc2ccccc2/N=C/c2ccccc2/1 43061260 LLMHQOPAKOJAIB-DFEHQXHXSA-N 342.398 4.959 0 1 EJAF COc1cccc(-c2cc3c(NCc4ccncc4)nccc3s2)c1 45187128 AZGNFXVUEHDEHQ-UHFFFAOYSA-N 347.443 4.979 0 1 EJAF O=C(O)CCCCCCCCC/C=C\CCCC[C@@H]1O[C@@H]1CCO 72108612 ROHHTYSHCLNUCR-QKJYYDANSA-N 340.504 4.848 0 1 EJAF c1ccc(Nc2nc3c(-c4nc[nH]n4)cccc3c3sccc23)cc1 84635681 FCQKXMKELLUTAY-UHFFFAOYSA-N 343.415 4.978 0 1 EJAF CCCCNc1cccc(NC(=O)c2ccccc2Br)c1 84654126 GSHBQNVGNFDHND-UHFFFAOYSA-N 347.256 4.913 0 1 EJAF NCCSC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1 84709933 DZJWJRHSMMBHIJ-UHFFFAOYSA-N 347.483 4.505 0 1 EJAF COc1ccc([C@@H]2CC(=O)c3c(cc(C)c(Cl)c3C)O2)cc1OC 96927846 NBOWFLDYPJGVBE-HNNXBMFYSA-N 346.810 4.681 0 1 EJAF CN1[C@H]2CC[C@@H]1C[C@@H](O[C@H](c1ccccc1)c1cccc(F)c1)C2 100834372 MENSMDAKMYEQCK-PLACYPQZSA-N 325.427 4.557 0 1 EJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2c1cc[nH]n1 253637747 XUSSDKMAUSOQSK-QONZTIIKSA-N 340.511 4.817 0 1 EJAF Cc1c(Br)cc2nc([C@H]3CCCC(=O)CC3)[nH]c2c1C 586883430 CFSUZXFSSJRPOF-NSHDSACASA-N 335.245 4.559 0 1 EJAF OCC12CCC(c3nc4ccc(Oc5ccccc5)cc4[nH]3)(CC1)CC2 586895352 FSRLXWOPPHZIFY-UHFFFAOYSA-N 348.446 4.940 0 1 EJAF COc1cc(OC)c2nc(-c3ccc(-c4ccc(C)o4)cc3)[nH]c2c1 586903968 WFYRFBFWOJAFPL-UHFFFAOYSA-N 334.375 4.816 0 1 EJAF Clc1ccc(Br)cc1-c1nc2c(Cl)ccnc2[nH]1 586980293 NROOYLKTPTWSGE-UHFFFAOYSA-N 343.011 4.694 0 1 EJAF Cc1cc(Br)ccc1OCc1nc2cccc(C)c2[nH]1 586981443 PDNUCUPFHYMREH-UHFFFAOYSA-N 331.213 4.521 0 1 EJAF CCc1ccc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc2c1 587085236 OBJVTYPZBPPJIT-UHFFFAOYSA-N 334.810 4.903 0 1 EJAF Brc1ccc2c(c1)-c1nc3cccc4c3c(c1CC2)CC4 587207575 GTSBXVOPYHSPNA-UHFFFAOYSA-N 336.232 4.862 0 1 EJAF Cc1c(-c2cc(Br)ccc2O)nc2cccc3c2c1CC3 587208603 VQCRUZDBBCEADG-UHFFFAOYSA-N 340.220 4.777 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cn(C)c3ccccc13)CC2=O 587477946 WQEMZSATBHHKDJ-JOCHJYFZSA-N 349.430 4.717 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cccc(C(C)C)c1O)CC2=O 587491915 XGWJZDBGAUJHJV-IBGZPJMESA-N 340.419 4.880 0 1 EJAF CCCCO[C@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1(C)C 587522038 HAIMHFZVMHWIBQ-SIKLNZKXSA-N 342.479 4.885 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC23CCCC3)N1 587831183 WJMPPCAQRLPFLX-DIFFPNOSSA-N 338.264 4.672 0 1 EJAF Cn1c(Cc2nc(-c3cccc(Cl)c3)cs2)nc2ccccc21 587920671 MZZSZJCAGUKWTR-UHFFFAOYSA-N 339.851 4.941 0 1 EJAF COc1ccc(OC)c(-c2nc3cccc(C(C)(C)C)c3[nH]2)c1OC 587926058 HBNPTJXOBSRXRA-UHFFFAOYSA-N 340.423 4.553 0 1 EJAF COc1cccc(CN(C(=O)c2ccc3ccccc3c2)C(C)C)c1 653718513 QUKPJTHLRHDUOC-UHFFFAOYSA-N 333.431 4.899 0 1 EJAF COc1cccc(CNC(=O)N2c3ccccc3Oc3ccccc32)c1 1857743633 LOGYBIQRKHZVPS-UHFFFAOYSA-N 346.386 4.849 0 1 EJAF Brc1cccc(O[C@H](c2ccccc2)C2CCNCC2)c1 13530839 KUIOPSYWAFBHNQ-GOSISDBHSA-N 346.268 4.569 0 1 EJAF C[C@@H](CC[C@@]1(C)C2=CCC[C@@](C)(C(=O)O)[C@@H]2CC[C@@H]1C)CC(=O)O 15266626 RGUIVLSKJWVPDX-PHVXBLLWSA-N 336.472 4.741 0 1 EJAF endogenous,in-man S=C(NC1CCCCCCC1)N1CCC(c2cccc(Cl)c2)=N1 35900161 LYPOADPWRZBXMB-UHFFFAOYSA-N 349.931 4.737 0 1 EJAF C[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H](F)C2=O 35941855 GZRXGNUTMBHTLP-KJJMCEAESA-N 336.834 4.809 0 1 EJAF CC(=O)O[C@H]1C[C@]2(C)[C@@H](C(C)C)CC[C@H]2[C@]23C[C@H]2[C@](C)(O)CC[C@]13C 38695628 KLONPCIQOJGNBV-NBWOUMIXSA-N 348.527 4.568 0 1 EJAF biogenic,in-vitro COc1cc(C)cc(C)c1-c1nc(C)c(NCC(C)(C)C)c(OC)n1 40424398 ZGVNNHQVPVNBDQ-UHFFFAOYSA-N 343.471 4.544 0 1 EJAF CC(C)(C)CC[C@@]1(C(=O)c2ccc(Cl)c(Cl)c2)CCNC1 62225299 IYHIZUCENFBTJG-QGZVFWFLSA-N 328.283 4.982 0 1 EJAF O[C@@H](c1nnc(Nc2ccc(F)c(Cl)c2)s1)C1CCCCC1 82083347 HEDGBHSLELIVIS-CYBMUJFWSA-N 341.839 4.688 0 1 EJAF Cc1cccc2c1CCc1ccccc1[C@H]2OC1C[C@@H]2CC[C@@H](C1)N2C 101631230 RKIQFVVDNLFUNH-AXHZCLLHSA-N 347.502 4.825 0 1 EJAF COC(=O)C[C@H](C)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@@]2(C)O 144501532 LJMQWGYVDFTKNG-PGGJBCGDSA-N 338.532 4.959 0 1 EJAF CCCNc1cc(NC(=O)c2cccs2)cc(C(F)(F)F)c1 299839766 TZLVKUCIPMWSSF-UHFFFAOYSA-N 328.359 4.841 0 1 EJAF CC[C@]1(C(=O)N[C@H](C)Cc2ccc(Cl)cc2)[C@H](C)C1(Cl)Cl 299847270 AEATYSHERPJELM-JRPNMDOOSA-N 348.701 4.607 0 1 EJAF FC(F)(F)c1cc(Cl)c2[nH]c(-c3occ4c3CCC4)nc2c1 586905625 WUITXGWDZFTAGU-UHFFFAOYSA-N 326.705 4.984 0 1 EJAF c1ccc(-c2scnc2-c2nc3cnc4ccccc4c3[nH]2)cc1 587028108 OGKDHRDMVXQCDJ-UHFFFAOYSA-N 328.400 4.902 0 1 EJAF OCCc1ccc2[nH]c(-c3sccc3-c3ccc(F)cc3)nc2c1 587165017 ISDUYLJKTWXCEF-UHFFFAOYSA-N 338.407 4.632 0 1 EJAF Nc1c(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cnc2c(F)cccc12 587176153 FRDDBDIOUDWCIC-UHFFFAOYSA-N 347.180 4.806 0 1 EJAF CSc1scc2c1[C@@]1(CCC2)CC(=O)c2cc(C)cc(N)c2O1 587414772 VYFAKYGLVWDGDT-GOSISDBHSA-N 345.489 4.558 0 1 EJAF CCCc1c(O)ccc2c1O[C@](c1cccs1)(C(C)C)CC2=O 587494439 LVSBWFHQNXAAAJ-IBGZPJMESA-N 330.449 4.923 0 1 EJAF O=C1C[C@@H](c2cccn2Cc2ccco2)Oc2c1ccc1c2CCCC1 587512466 OHLNPNIYDUKAMG-NRFANRHFSA-N 347.414 4.715 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C2CCCC2)N1 587820459 PLKKWFGZVNOXAN-QLJPJBMISA-N 326.253 4.528 0 1 EJAF Fc1cccc2c1SCC[C@]21c2c(F)cccc2C[C@@H]2CCCN21 963106833 WBBKLNXKSYZEMC-VBKZILBWSA-N 343.442 4.725 0 1 EJAF CC1=CCC[C@H](C)[C@H]1[C@H]1c2cccc(Br)c2CCN1C 963290481 XAGRYGJBFJXCEN-DOPJRALCSA-N 334.301 4.971 0 1 EJAF Cc1cc(COc2ccc(-c3cccc(C4CCNCC4)c3)cc2)no1 1772610734 TVTQSWAVQJKJJJ-UHFFFAOYSA-N 348.446 4.696 0 1 EJAF Nc1c2c(nc3c1c1ccccc1n3Cc1ccccc1)CCCC2 1857581739 DACWKJVVBPMPRH-UHFFFAOYSA-N 327.431 4.699 0 1 EJAF CC1=C2CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@@]23CN1C 2356551559 JQZBIMJLEOYQFP-YYKYIQLUSA-N 328.544 4.556 0 1 EJAF CC=CC=C[C@H]1OC(=O)c2cc(C(=O)O)cc(-c3ccccc3)c2[C@@H]1C 2356816373 DAMIYZRHNWHJME-AUUYWEPGSA-N 348.398 4.827 0 1 EJAF CCCOc1cc2c(cc1C(C)(C)c1ccc(OC)cc1)OCO2 1587073 DJXYVSDCWPBNNR-UHFFFAOYSA-N 328.408 4.539 0 1 EJAF C[C@@H]1CC[C@@]2(C)C(C(=O)O)=CCC[C@H]2[C@@]1(C)CC(=O)c1ccoc1 5839704 VXVZOLCENMIHPM-PTLICHBZSA-N 330.424 4.716 0 1 EJAF C/C(=C\C(=O)O)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)O)=CCC[C@@H]21 13401008 FMWSHZRIJXQMOO-FHXMSOPHSA-N 334.456 4.661 0 1 EJAF biogenic,in-vitro O=C(CCCCCCc1ccccc1)c1ncc(-c2ccncn2)o1 13611952 NKCBTEZOYNAIFR-UHFFFAOYSA-N 335.407 4.508 0 1 EJAF CC(C)(C)c1ccc2c(c1Cl)CCN2C(=O)Nc1cccnc1 13779426 KGFDFBKKNJTMJX-UHFFFAOYSA-N 329.831 4.627 0 1 EJAF COc1ccc([C@@H](O)[C@H](C)Sc2ccc(Cl)cc2)cc1OC 28866389 MTPWVJNUMGCYFQ-GTNSWQLSSA-N 338.856 4.571 0 1 EJAF Clc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1 40395091 IMCYIKQGNHUSRD-UHFFFAOYSA-N 344.823 4.617 0 1 EJAF O=C(O)[C@H](CCCc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 96908277 DYMKKSCJTKAYLD-INIZCTEOSA-N 339.218 4.848 0 1 EJAF CCCCCOCC[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 169369765 FPOXAAIVOYSOPE-KNMQFUHSSA-N 338.488 4.578 0 1 EJAF Cc1ccc2nc(-c3nc(Br)ccc3Cl)[nH]c2c1C 587005143 PDEUMUPUIBYUKD-UHFFFAOYSA-N 336.620 4.658 0 1 EJAF COc1cc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c2cc1Cl 587081732 ZIWJNBVFOXXKEO-HNNXBMFYSA-N 335.190 4.555 0 1 EJAF CCc1c(CC(=O)C2CC2)nc2cccc3c2c1-c1ccccc1C3=O 587208218 SHOUWZSHVJXMQL-UHFFFAOYSA-N 341.410 4.530 0 1 EJAF COc1cc(-c2cc3c4c(cccc4n2)CC3)ccc1OC(F)F 587210145 GXZPKUSDGLQEFC-UHFFFAOYSA-N 327.330 4.610 0 1 EJAF C[C@@H](O)[C@]1(C2(C)CCCCC2)NCCc2c(Cl)cc(Cl)cc21 963114135 WWDBZUPAXOELGT-XIKOKIGWSA-N 342.310 4.686 0 1 EJAF Cc1cc2[nH]c([C@@H](O)CC(C)C)c(-c3ccccc3)c2cc1C(=O)O 1772644000 SKLJTRJMPBIHFL-SFHVURJKSA-N 337.419 4.921 0 1 EJAF CC(C)(C)c1ccc(CN2C=CC(=[N+]3CCCC3)CC2(C)C)cc1 1857536498 YLZJTIBKPSGZHS-UHFFFAOYSA-N 325.520 4.729 0 1 EJAF Clc1ccc2[nH]c3c(c2c1)CCN(c1nc2ccccc2s1)C3 1857605715 IWKVWGAXACVKLI-UHFFFAOYSA-N 339.851 4.994 0 1 EJAF CC(=O)Nc1ccc(O)cc1C(=O)OCCCCCCCCC(C)C 2356796660 NJZJMCDXDQVNID-UHFFFAOYSA-N 349.471 4.894 0 1 EJAF CCOC(=O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1cccs1 27075443 OONFRGFLDYZOOX-UHFFFAOYSA-N 347.823 4.829 0 1 EJAF CC(/C=C/C(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)O 40810673 PPUIBVYRULNIQB-ANVLWLQNSA-N 343.467 4.807 0 1 EJAF O[C@@](c1ccc(Cl)cc1)(c1ccccn1)c1ccccc1Cl 72184512 AZXOQWNWDRSJGX-GOSISDBHSA-N 330.214 4.673 0 1 EJAF Cc1cccc(NC(=O)Nc2cc(C(C)C)nn2-c2ccccc2)c1 96273820 AMCGZCKPUGVFCK-UHFFFAOYSA-N 334.423 4.948 0 1 EJAF CO[C@@H](c1ccccc1COc1cc(C)ccc1C)[C@H]1CC(C)=NO1 103171643 NSLZEGLDZPHVFO-RTWAWAEBSA-N 339.435 4.735 0 1 EJAF CC(C)(C)[C@H]1Cc2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586989564 BLTIUPLOYSHPGB-ZDUSSCGKSA-N 329.399 4.838 0 1 EJAF Fc1cc(C(F)(F)F)c2nc(-c3ccc(Br)o3)[nH]c2c1 587007932 QCQTXQIIBZRTSG-UHFFFAOYSA-N 349.081 4.743 0 1 EJAF Cc1ccc(-c2nc(-c3nc4cccc(C(=O)O)c4[nH]3)c(C)s2)cc1 587012863 MBSSCLSKDGUFOR-UHFFFAOYSA-N 349.415 4.668 0 1 EJAF Clc1cccc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c12 587021368 JRYFYQUXHWQZTO-UHFFFAOYSA-N 325.824 4.931 0 1 EJAF Fc1cc(C(F)(F)F)c2nc(-c3ccc(OC(F)F)cc3)[nH]c2c1 587129994 BSYUPNRPFFEUCA-UHFFFAOYSA-N 346.230 4.989 0 1 EJAF Brc1ccc(CCc2cc3c4c(cccc4n2)CC3)cc1 587208344 QKNXLOHSECEYDQ-UHFFFAOYSA-N 338.248 4.881 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](CCc1ccc(C(C)(C)C)cc1)O2 587406814 VPVGMSFCQXULQB-KRWDZBQOSA-N 337.463 4.841 0 1 EJAF O=C1C[C@@H](c2c(Cl)ccnc2Cl)Oc2c1ccc1c2CCCC1 587499088 KZSZQNDDFREYRH-HNNXBMFYSA-N 348.229 4.974 0 1 EJAF Cc1nc2c(s1)[C@]1(CCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587536717 ZOOSFBBWKZOFKD-FQEVSTJZSA-N 339.460 4.527 0 1 EJAF CSc1ccc(-c2csc(-c3ccc(C(=O)O)cc3)n2)cc1 587924490 AMDHEIKWGRNGMW-UHFFFAOYSA-N 327.430 4.897 0 1 EJAF CC(C)CCOc1cc2nc(CC3CC3)[nH]c2cc1Br 587959445 NMYWPNXZDOOSSD-UHFFFAOYSA-N 337.261 4.703 0 1 EJAF CC[C@]1(Cc2nc3ccc(F)c(F)c3[nH]2)CC(=O)c2ccccc2C1 587959534 GJUJSYXTDIMBRL-HXUWFJFHSA-N 340.373 4.609 0 1 EJAF CO[C@H](CC(=O)CCc1ccccc1)Cc1ccc2ccccc2c1 40943437 MYYGJYWNQBAJPO-QHCPKHFHSA-N 332.443 4.989 0 1 EJAF COc1ccc(/C=C\c2cc(Cl)c(OC)c(Cl)c2)cc1O 169329816 TVCPIOQAZQTKMS-ARJAWSKDSA-N 325.191 4.887 0 1 EJAF O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc([C@@H]4CCCN4)cc3)cc12 216018806 YEVUCYIRXKXVKV-KRWDZBQOSA-N 340.810 4.611 0 1 EJAF CC1=CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC/C(C)=C\C(=O)O 238775334 UVDGMDXWVQHKDO-SGPNTULSSA-N 334.456 4.661 0 1 EJAF CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)C)CC[C@@H]2[C@]23C[C@@H]2[C@@](C)(O)CC[C@]13C 257464887 KLONPCIQOJGNBV-ZIINTYDKSA-N 348.527 4.568 0 1 EJAF CSCC(C)(C)c1nc2ccc(OCc3ccccc3)cc2[nH]1 586968259 AKCUTRKHOHJALJ-UHFFFAOYSA-N 326.465 4.783 0 1 EJAF CSc1ccc2[nH]c(-c3cc(-c4cccc(Cl)c4)[nH]n3)nc2c1 587068708 XPNHLOKDMGAUDG-UHFFFAOYSA-N 340.839 4.995 0 1 EJAF Oc1cccc2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)[nH]c12 587112685 QASAOGOQVNYBTI-UHFFFAOYSA-N 329.281 4.503 0 1 EJAF FC(F)COc1cccc(-c2nc3c(Cl)cc(Cl)cc3[nH]2)n1 587126806 ZAOZPCXJNKNMCA-UHFFFAOYSA-N 344.148 4.576 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](C)c1ccc(C(F)(F)F)cc1)O2 587380384 DPBDPWROEAXGIK-PIGZYNQJSA-N 349.352 4.734 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(CCC[C@@H]1CCc1ccccc1)[C@@H](C2)C3=O 587447867 WSFCAQXYXDMOPF-HFJQGTKSSA-N 348.442 4.614 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H]2C[C@@H]1[C@H]1CCC[C@H]12 587476702 AGYFBFSWUGATHI-KYHSBEPHSA-N 326.436 4.505 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C[C@H]1CC 587477356 BXXQWEHZWCGBAY-IVZQSRNASA-N 336.431 4.788 0 1 EJAF CC(C)C(C(C)C)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603694 QWUUROIULUYYHQ-NQIIRXRSSA-N 340.419 4.651 0 1 EJAF CC1(C)CCCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587604126 RFXFGDUARXJMRI-DYESRHJHSA-N 338.403 4.693 0 1 EJAF Cc1c(-c2cc(F)cc(Br)c2)[nH]c2c(C(=O)O)cccc12 587637039 AQSBGILVTKVNRT-UHFFFAOYSA-N 348.171 4.743 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC(C)(C)C2)N1 587824585 XPOORUMRTXWQQH-HWPZZCPQSA-N 326.253 4.528 0 1 EJAF CC1=CCC[C@H](C)[C@@H]1[C@H]1c2cccc(Br)c2CCN1C 963290483 XAGRYGJBFJXCEN-MORSLUCNSA-N 334.301 4.971 0 1 EJAF C[C@@H]1CCCC[C@@H](C)C(=O)N(C)C=CCC(=O)O[C@@H](C(C)(C)C)C1 2356670006 WJVLPAKNVBCNQF-BRWVUGGUSA-N 337.504 4.543 0 1 EJAF Brc1cccc(O[C@@H](c2ccccc2)C2CCNCC2)c1 13530842 KUIOPSYWAFBHNQ-SFHVURJKSA-N 346.268 4.569 0 1 EJAF Fc1ccc(NC(=S)Nc2nc3c(Cl)cccc3s2)cc1 13784107 ZMMBCGHKUTYALT-UHFFFAOYSA-N 337.832 4.898 0 1 EJAF CCOc1ccnc(Nc2ccc(Cl)c(OCC=C(C)C)c2)n1 35010616 CWVAFYMGRSGRNQ-UHFFFAOYSA-N 333.819 4.617 0 1 EJAF CCO[P@](=O)(Oc1ccc(C(F)(F)F)cc1)N1CCCCC1 72126004 ODIKHTGQVCCYSE-QFIPXVFZSA-N 337.278 4.715 0 1 EJAF C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(c1ccccc1)CCN2CC1CCC1 169314710 JIBHJOLWNBXQPN-VEYWIMSWSA-N 347.502 4.745 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)Cc1ccccc1C3 586991306 SMLFRXYMWIPWNN-UHFFFAOYSA-N 349.389 4.647 0 1 EJAF C/C(=C\c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2)NC1CC1 586996702 PBUOUKZWWKXVNU-SDNWHVSQSA-N 340.426 4.867 0 1 EJAF Fc1c(F)c(F)c2[nH]c([C@@H]3SCCc4sccc43)nc2c1F 587036493 CRZVWESOSSZPMJ-CYBMUJFWSA-N 344.358 4.560 0 1 EJAF c1ccc(C[C@H]2N[C@H](c3nc4cc5ccccc5cc4[nH]3)CS2)cc1 587042320 RYDQMTCWDZOINC-PMACEKPBSA-N 345.471 4.662 0 1 EJAF O=C(Cc1ccc(Cl)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1 587070226 GTEGWLRICSYMNO-UHFFFAOYSA-N 339.609 4.949 0 1 EJAF Nc1ccc(-c2nc3cccc(C(F)(F)F)c3[nH]2)c(C(F)(F)F)c1 587095943 ZUVQRAIRXAQOMA-UHFFFAOYSA-N 345.246 4.850 0 1 EJAF O=C1c2ccccc2-c2cc(-c3cccc(CO)c3)nc3cccc1c23 587207303 RCYIALDKDWOXNV-UHFFFAOYSA-N 337.378 4.606 0 1 EJAF Oc1ccc(Nc2cccc(-c3nc4cc5cn[nH]c5cc4[nH]3)c2)cc1 587242225 JWQBSPHSMOQPMX-UHFFFAOYSA-N 341.374 4.555 0 1 EJAF O=C1C[C@H](c2ccc(F)c3cccnc23)Oc2c1ccc1c2CCCC1 587502080 BMVCTCRMYRLBLD-HXUWFJFHSA-N 347.389 4.959 0 1 EJAF C[C@]1(c2ccc3[nH]c(O)cc3c2)CC(=O)c2ccc3c(c2O1)CCCC3 587526946 SBSBMHXTKGXARR-JOCHJYFZSA-N 347.414 4.633 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C2CCC2)(C2CC2)N1 587815216 KSKCPXYKATYLLH-DYZYQPBXSA-N 338.264 4.528 0 1 EJAF Cc1ccccc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587815552 NOLPVFZNNXVUFG-SGTLLEGYSA-N 348.259 4.694 0 1 EJAF COc1cccc([C@@H](C)Cc2nc3c(Cl)c(Cl)cnc3[nH]2)c1 587931143 MGIVUHFTERCLHG-VIFPVBQESA-N 336.222 4.620 0 1 EJAF O=NC=C1C=CC=CN1CCCCCCCN1C=CC=CC1=CN=O 1857588806 NJSMUQMHXZRXQC-UHFFFAOYSA-N 340.427 4.924 0 1 EJAF COc1ccc(C(=O)Nc2ccc(C)c(Oc3ccc(O)cc3)c2)cc1 1857630133 CDFYQFHPNMVEPF-UHFFFAOYSA-N 349.386 4.754 0 1 EJAF COc1ccc2c(c1)CN1C(=N2)CS[C@H]1c1ccccc1Cl 6019817 HCTREMGMQOGJBD-KRWDZBQOSA-N 330.840 4.640 0 1 EJAF C=Cc1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1 14829541 ZOHODTKFFQCZBB-UHFFFAOYSA-N 344.366 4.768 0 1 EJAF biogenic C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC=C2c1c[nH]cn1 26996229 YFXHASVNZFBIDX-UYHHXTEUSA-N 338.495 4.727 0 1 EJAF CCC(=O)C(Cc1ccc(Oc2ccc(OC)cc2)cc1)C(=O)CC 33494089 CNRQLKZADXQEDI-UHFFFAOYSA-N 340.419 4.604 0 1 EJAF CC(C)CNC(=O)/C=C/C=C/C[C@H]1CCc2ccc(Cl)cc2C1 40913417 TWZVEXSALOWIHE-GJWXMHHMSA-N 331.887 4.720 0 1 EJAF CC(=O)CCCCCCCCCCCC[C@@H]1CC[C@@H](O)[C@@H](C)N1 45496089 SMOKZFNZPZHGMX-VAMGGRTRSA-N 325.537 4.758 0 1 EJAF biogenic,in-vitro Clc1ccc(Nc2nccc3c2ncn3Cc2ccccc2)cc1 74386385 WVXFQBODDUXVRF-UHFFFAOYSA-N 334.810 4.877 0 1 EJAF COc1ccccc1Nc1cc2[nH]c(-c3c(C)noc3C)cc2cn1 103250556 RYIUOAMMKCYEPW-UHFFFAOYSA-N 334.379 4.587 0 1 EJAF C[C@H]1C(=O)S[C@](C)(Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O 169720254 ITHNAPRIESNTPI-CWTRNNRKSA-N 344.863 4.787 0 1 EJAF COC(=O)[C@H]1CCO[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1 238783268 GCGSGSJNQHXBKG-BPERIUBUSA-N 336.516 4.977 0 1 EJAF CC[C@@H]1OCCC[C@H]1c1nc2ccc(OCc3ccccc3)cc2[nH]1 586914335 VGKRGYYAIZKIHS-XLIONFOSSA-N 336.435 4.815 0 1 EJAF Cc1ccc2nc(-c3ccnc(Cl)c3Br)[nH]c2c1C 586979093 GJZSUERDEJRNHZ-UHFFFAOYSA-N 336.620 4.658 0 1 EJAF O=C1c2ccccc2-c2cc(-c3ccnc4[nH]ccc34)nc3cccc1c23 587108309 YZPBSUJRCKMNCZ-UHFFFAOYSA-N 347.377 4.990 0 1 EJAF Cc1ccc(-c2cnc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)o2)c(C)c1 587394726 ZMZSVDDMRBXJCT-GOSISDBHSA-N 348.402 4.556 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(F)c3ccoc13)CC2=O 587472391 PPCXIYOVOLMLCQ-SFHVURJKSA-N 340.350 4.937 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(C)(C)c2ccccc21 587481398 LNWCHGYRMXUMMJ-JOCHJYFZSA-N 336.431 4.887 0 1 EJAF O=C1C[C@@H](c2cccnc2C(F)(F)F)Oc2c1ccc1c2CCCC1 587504627 FRCBBMCEOFMGIL-INIZCTEOSA-N 347.336 4.686 0 1 EJAF C[C@@]1(c2ccc(N)cc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587510449 YZXUEFJAPMACSL-FQEVSTJZSA-N 341.838 4.682 0 1 EJAF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(Cl)cc3)c(C3CC3)c2c1 587650094 WNFIPNHMTLVWPI-UHFFFAOYSA-N 345.851 4.769 0 1 EJAF C[C@@H](C1CCCC1)[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587817158 AJDVFXCFJJBPCZ-VGTOOOLASA-N 340.280 4.990 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(C)(C)C[C@H]2C)N1 587824094 UDGVOJAPADYLIP-CZIZLABSSA-N 340.280 4.774 0 1 EJAF O=C(Nc1ccc([C@H](O)c2ccccc2)cc1)c1cc2ccccc2[nH]1 653850210 YHPXMHDIUBYUFT-OAQYLSRUSA-N 342.398 4.502 0 1 EJAF Cc1cc2c(cc1F)C1(NCC2)c2ccccc2Oc2ccccc21 962095843 XTZJPUHJMXBNQH-UHFFFAOYSA-N 331.390 4.677 0 1 EJAF C[C@@]1(c2cnc(-c3cccs3)s2)NCCc2cccc(Cl)c21 963390432 JKENVPRGAGKPHH-KRWDZBQOSA-N 346.908 4.934 0 1 EJAF O=C(c1csc(-c2cccc(Cl)c2Cl)n1)N1CCCCC1 1772624135 SWPGMAMLXBDJQI-UHFFFAOYSA-N 341.263 4.743 0 1 EJAF Cc1cccc(C)c1[C@@H](O)c1nc(-c2cccc3ccccc23)c[nH]1 61906443 PGNIJZKKJWDIRP-OAQYLSRUSA-N 328.415 4.928 0 3 EJAF CCNC(=O)c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@H]1[C@H](c1ccccc1)N2 470837 YZLBMKFWNDFUGQ-NNLUDWOUSA-N 346.474 4.733 0 1 EJAF C[C@H](NCCC1CCN(Cc2ccc(F)cc2)CC1)c1ccccc1 13862283 CKWMLGIMMOPFQE-SFHVURJKSA-N 340.486 4.779 0 1 EJAF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](C)(O)C3 32286633 AELNFENJKQXLPW-YDIRQPIJSA-N 348.527 4.713 0 1 EJAF endogenous,in-man COc1cc(/C=C(/c2ccc(F)cc2)C(F)(F)F)cc(OC)c1 40828991 NTIFJGDISLGTSH-SXGWCWSVSA-N 326.289 4.946 0 1 EJAF Cc1ccc(Oc2ccc(OCCCCF)cc2CN(C)C)c(N)c1 45338651 ASGNFMOFCHAUOT-UHFFFAOYSA-N 346.446 4.560 0 1 EJAF COc1cc2c(cc1NC=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C)CC[C@@H]12 49032686 ZLJBYDKNNQKYGF-SMGSRUGXSA-N 327.468 4.756 0 1 EJAF C[C@H](CCc1ccccc1)Nc1cc(Oc2ccc(F)cc2)ncn1 82067642 BEELTIBMXVDUAB-OAHLLOKOSA-N 337.398 4.841 0 1 EJAF COc1cccc(-c2cc(N[C@@H]3C[C@H](C)CC(C)(C)C3)ncn2)c1 82162363 LRVWPLBSAGDPCW-GOEBONIOSA-N 325.456 4.779 0 1 EJAF Cc1c(Br)cc2nc([C@@H]3CCCC(=O)CC3)[nH]c2c1C 586883427 CFSUZXFSSJRPOF-LLVKDONJSA-N 335.245 4.559 0 1 EJAF CCc1oc2ccccc2c1-c1nc2cc(C(F)(F)F)cnc2[nH]1 586902592 COOPXMIUNSDVPU-UHFFFAOYSA-N 331.297 4.952 0 1 EJAF Clc1[nH]c2ccccc2c1-c1nc2ccnc(Br)c2[nH]1 587088011 RMQIFQZRJKKJPM-UHFFFAOYSA-N 347.603 4.522 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@H]2CC[C@@]1(C)C2(C)C 587484651 TYVVPWBJHBIEIE-SKOKVVANSA-N 328.452 4.895 0 1 EJAF CC(=O)c1c(C(F)(F)C(F)(F)F)[nH]c2ccc(F)c(Cl)c12 587629804 IKBBITZJYBAWBR-UHFFFAOYSA-N 329.627 4.817 0 1 EJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C1CCOCC1 587860032 LSENRJKTZYHBNP-UHFFFAOYSA-N 341.238 4.607 0 1 EJAF COc1cc(-c2ccccc2C(F)(F)F)nn1Cc1ccccc1 587862909 LCMNWYDJWIHTJM-UHFFFAOYSA-N 332.325 4.626 0 1 EJAF COc1ccc2c(c1)C[C@H](c1nc3ccc(C(C)(C)C)nc3[nH]1)CC2 587947318 VVNSDYVVSGBSMJ-CQSZACIVSA-N 335.451 4.537 0 1 EJAF Cc1c(F)ccc2c1[C@H](c1ccc(C(F)(F)F)c(F)c1F)NCC2 962142005 CVHJVHWFRDTEFZ-INIZCTEOSA-N 345.286 4.666 0 1 EJAF COc1cccc2[nH]cc(CCNCc3ccc(-c4ccccc4)o3)c12 1656953012 QMIJJKUZCRUQML-UHFFFAOYSA-N 346.430 4.769 0 1 EJAF COc1ccc(Cl)c(CC2CCN(CCc3ccccc3)CC2)c1 1772598358 QSLHDMCXDZFLGL-UHFFFAOYSA-N 343.898 4.846 0 1 EJAF COC(=O)[C@]1(C)CCC[C@@]2(C)Oc3ccc(C(C)C)cc3CC[C@@H]21 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Cc1cc(C)c(-c2nc3cccc4c3c(c2CCC(=O)O)CC4)c(C)c1 587214985 HIHNEPPPUIQJRF-UHFFFAOYSA-N 345.442 4.943 0 1 EJAF CNc1cccc(-c2cccc(-c3nc4ccc(Cl)nc4[nH]3)c2)c1 587234230 DEDAUJBBDMQCKM-UHFFFAOYSA-N 334.810 4.987 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCC)cc1F)CC2=O 587466640 MYWBAFJHOVIRPO-LJQANCHMSA-N 344.382 4.589 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(C)ccc1OC)CC2=O 587476068 CLTHNGZLKVFXHP-NRFANRHFSA-N 340.419 4.542 0 1 EJAF Cc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(F)c1F 587501101 ADVPUGFHAJHRNF-KRWDZBQOSA-N 328.358 4.859 0 1 EJAF CCc1cc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)ccc1O 587534644 WYAIIXQEHGDZSS-QFIPXVFZSA-N 336.431 4.714 0 1 EJAF COc1ccc(C=O)cc1-c1nc2ccc(Oc3ccccc3)cc2[nH]1 587788118 WQFFDICACYOIBG-UHFFFAOYSA-N 344.370 4.843 0 1 EJAF CC(C)=C/C=C\[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587816185 VBNKGNWGXCEDFT-PXFGLKABSA-N 338.264 4.860 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@@H]2C(C)(C)C)N1 587822489 KXZUAGZFBMJNEP-IGGJQXEISA-N 340.280 4.774 0 1 EJAF COc1ccccc1-n1nc(-c2ccccc2C(F)(F)F)cc1OC 587863372 YTBOYSYMERGNDT-UHFFFAOYSA-N 348.324 4.575 0 1 EJAF Fc1ccc2c(c1)[C@@]1(C=CO2)NCCc2cc(-c3ccccc3)ccc21 962662985 GNNXRRXYGPAOCB-QHCPKHFHSA-N 343.401 4.788 0 1 EJAF Cc1cnc(NC(=O)CCCOc2ccc(Cl)c(Cl)c2)s1 1857543065 RZLJHNJFBOTALK-UHFFFAOYSA-N 345.251 4.556 0 1 EJAF C[C@@H]([C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 2356549176 UJGXCOFZMJCRLN-QAKWWWIMSA-N 345.571 4.876 0 1 EJAF CN1C(=O)[C@@H]([C@@H](Nc2ccccc2)c2ccc(F)cc2)c2ccccc21 206048629 CBQZCPXLKWEJKF-RTWAWAEBSA-N 346.405 4.739 0 3 EJAF CC(=O)Oc1ccc(O[C@@H](Oc2ccccc2)c2ccccc2)cc1 1645084 SNWVDNBJEJIQCM-OAQYLSRUSA-N 334.371 4.769 0 1 EJAF COc1ccc(NC(=S)c2ccc(CN3CCCCC3)s2)cc1 6484181 UGJUQZUKYVMJJK-UHFFFAOYSA-N 346.521 4.530 0 1 EJAF Clc1ccc(Sc2ccccc2NCCN2CCCC2)cc1 13763955 QNBAQYIZYVIEHV-UHFFFAOYSA-N 332.900 4.999 0 1 EJAF CNc1ccccc1-c1ccccc1NC(=O)Cc1ccc(OC)cc1 27713056 NUIZJKQZBAWLLN-UHFFFAOYSA-N 346.430 4.585 0 1 EJAF NC(=O)c1cnc2cc(-c3ccccc3)ccc2c1Nc1ccccc1 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CCCc1c(O)ccc2c1O[C@@H](c1ccc3ccncc3c1)CC2=O 587491055 RFPQCHHZLOSWPG-HXUWFJFHSA-N 333.387 4.599 0 1 EJAF O=C1C[C@H](c2ccoc2Br)Oc2c1ccc1c2CCCC1 587500457 WXHNWKVWKWQTCP-OAHLLOKOSA-N 347.208 4.627 0 1 EJAF O=C1C[C@](Cc2ccccc2)(C2CC2)Oc2c1ccc1c2CCCC1 587521644 CZXPTWDWUPLTKZ-HSZRJFAPSA-N 332.443 4.922 0 1 EJAF COc1ccc(C(=O)c2c(C(F)(F)F)[nH]c3cc(F)ccc23)cc1 587633529 FWYFIOZLNPOLNH-UHFFFAOYSA-N 337.272 4.565 0 1 EJAF C[C@H]1CCC[C@@H](C)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587823623 QHJITHXUZPJPSL-UZTWBRENSA-N 340.280 4.774 0 1 EJAF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2c(F)cnc(Cl)c2[nH]1 587952600 ULJPKMLSNBHDFP-SCVCMEIPSA-N 325.815 4.797 0 1 EJAF CC/C(=C\c1nc2cc(Br)ncc2[nH]1)c1ccc(C)cc1 587969090 YWJQPMYTKVADGZ-XYOKQWHBSA-N 342.240 4.979 0 1 EJAF Fc1ccc2[nH]c(-c3n[nH]c4cc(OC(F)(F)F)ccc34)cc2c1 1772578473 RDUIENCYZRNFOI-UHFFFAOYSA-N 335.260 4.749 0 1 EJAF C/C=C/COC(=O)CCC(=O)c1cc(C(C)C)c(OCC)cc1C 1857543437 ISNXESGJMSKEIP-SOFGYWHQSA-N 332.440 4.599 0 1 EJAF c1ccc(Nc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1 4258602 PWFDNJJUEHURDK-UHFFFAOYSA-N 341.370 4.769 0 1 EJAF CCCCn1c(S)nnc1COc1ccc(-c2ccccc2)cc1 40379976 KBGBVGIPGDIGLY-UHFFFAOYSA-N 339.464 4.613 0 1 EJAF C[C@@]1(c2ccccc2)CCN(c2cccc(Br)c2)C(=O)O1 72116818 FCQMFQGLDUEZDD-KRWDZBQOSA-N 346.224 4.711 0 1 EJAF Cc1cc(C(=O)c2ccccc2C)c(O)c(C(=O)c2ccccc2C)c1 84598225 WORHPZMKWLEJLN-UHFFFAOYSA-N 344.410 4.779 0 1 EJAF O=C(/C=C/Cc1ccc(-c2ccccc2)cc1)OC[C@@H]1CCCCO1 84604424 MPENBQWUCYQYMM-LTSKSLEPSA-N 336.431 4.565 0 1 EJAF CCOc1cc(-c2c(C)noc2C)cc([C@@H](O)c2ccc(F)cc2)c1 95588238 NCTNOXNXLUNROT-FQEVSTJZSA-N 341.382 4.578 0 1 EJAF COc1cccc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)c1 96907790 ULJTUNXFPWCVPW-UHFFFAOYSA-N 347.443 4.540 0 1 EJAF O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccsc3)nc2c1 144381705 VHDKTSYZJJNHCG-UHFFFAOYSA-N 332.384 4.724 0 1 EJAF Cc1ccccc1CCN1CCCC[C@@]12CCc1ccccc1C2=O 207874482 NMTWDVMKVYLRNL-QHCPKHFHSA-N 333.475 4.591 0 1 EJAF CCOc1ccccc1-c1nc(CN2CC[C@@H]3CCCC[C@H]3C2)co1 299814142 CHJANLZECXLXLT-IRXDYDNUSA-N 340.467 4.752 0 1 EJAF O=C(O)c1ccc2[nH]c(-c3ccncc3-c3ccc(Cl)cc3)nc2c1 587077170 SAKTUHNKOMZWTI-UHFFFAOYSA-N 349.777 4.644 0 1 EJAF COc1cccc(-c2cc(F)cc(-c3nc4c(C)nccc4[nH]3)c2)c1 587160366 PXOZFCKRTXMYDX-UHFFFAOYSA-N 333.366 4.748 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc3nccc(Cl)c3s1)O2 587414900 PJVQQPNKWBXHTQ-AWEZNQCLSA-N 344.823 4.547 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1c(C)cc(C)nc1C)CC2=O 587484899 GZQZQJDTTNWTAG-NRFANRHFSA-N 339.435 4.546 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CC)(Cc1cccs1)CC2=O 587493913 IXTNNZCZWZKIMR-LJQANCHMSA-N 330.449 4.763 0 1 EJAF CN(C)C1=C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CC(C)(C)C1 587508310 ANOMTEVPEVDCGO-QFIPXVFZSA-N 339.479 4.535 0 1 EJAF CSC[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587533303 RXRQHCVEQSJYFY-OAQYLSRUSA-N 338.472 4.789 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3N)c(CC(=O)OC)c2c1 587641496 GIOUXDSQWONFCO-CYBMUJFWSA-N 336.435 4.646 0 1 EJAF Brc1cccc2nc(COC/C=C/c3ccccc3)[nH]c12 587780673 FYZDFRCVQXPVCO-VMPITWQZSA-N 343.224 4.555 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCCC2(C)C)N1 587822476 KTBSQDOCFGFNKJ-APPDUMDISA-N 340.280 4.918 0 1 EJAF Cc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587849828 WFWXDPWLANBNTE-GLEZIHRCSA-N 340.261 4.582 0 1 EJAF COc1ccc(CCCc2nc3cc(Cl)c(F)cc3[nH]2)cc1OC 587924754 FCOMSKIGDFFGQW-UHFFFAOYSA-N 348.805 4.548 0 1 EJAF COc1cc(C)c(OC)n1-c1ccc(-c2cccc(F)c2)c(F)c1 587944142 YWZADYGAOMGVTA-UHFFFAOYSA-N 329.346 4.748 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](C)(c2csc(C(C)C)n2)N1 962957388 TVJGSZYCCFPAMQ-RBZFPXEDSA-N 339.508 4.936 0 1 EJAF Cc1ccc(COc2ccc([C@H]3NCCc4c(C)ccnc43)cc2)cc1 963071789 LBLVJSFXLHBUPJ-JOCHJYFZSA-N 344.458 4.513 0 1 EJAF Cc1ccc(-c2noc(C)c2[C@@H]2NCCc3cc(Cl)ccc32)cc1 963390368 IKNOIJCCBSDREN-HXUWFJFHSA-N 338.838 4.847 0 1 EJAF COc1cccc(-c2oc3cc(O)ccc3c2-c2ccc(O)cc2O)c1 1772578017 VRWKFWNLVLBJOL-UHFFFAOYSA-N 348.354 4.892 0 1 EJAF O=C(OC1CCCCC1)c1c(-c2cccs2)nn2ccccc12 1772647183 OGWGNCCYNJBKKW-UHFFFAOYSA-N 326.421 4.552 0 1 EJAF COC(=O)C=C(C)CC[C@@H]1[C@](C)(O)C=C[C@H]2C(C)(C)CCC[C@]21C 2356454940 BIOPMYGYFZQVTC-ZCLUNYJNSA-N 334.500 4.656 0 1 EJAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 8552426 GNFABWAPJFOZSF-FURGBGFJSA-N 328.496 4.970 0 1 EJAF biogenic C[C@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)O)=CCC[C@@H]21)CC(=O)O 13402348 LGKWFTJHZPDXFD-KIJMYCCXSA-N 336.472 4.741 0 1 EJAF CC(C)c1ccc(O[C@](C)(Cc2ccc(Cl)cc2)C(=O)O)cc1 13604776 RHCJJFBISKPVOQ-LJQANCHMSA-N 332.827 4.928 0 1 EJAF CCCCSC[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O 40747279 GGCPETSUFBTBRA-SFMAZPLFSA-N 326.502 4.515 0 1 EJAF O[C@H](c1ccc(OCc2ccc(Oc3cccnc3)cc2)cc1)C1CC1 66251396 LPAQCQGXTANPFB-QFIPXVFZSA-N 347.414 4.896 0 1 EJAF Clc1ccccc1-c1nnc2ccc(-c3c[nH]c4ccccc34)nn12 82060609 XKGMZEMKMYRGJB-UHFFFAOYSA-N 345.793 4.593 0 1 EJAF COc1cc(C(C)(C)C)ccc1[C@@H]1COC(c2c(F)cccc2F)=N1 103287947 PFMHEQRODXSLQY-INIZCTEOSA-N 345.389 4.789 0 1 EJAF CCCCC[C@H](O)CCC[C@@H](CCCCCCC(=O)O)C(C)=O 137018623 NLUSQVLHHLDOJF-MSOLQXFVSA-N 328.493 4.728 0 1 EJAF CCc1ccc([C@@H](OC2C[C@@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1 140118348 UMUSLRLIVUOUJJ-FUDKSRODSA-N 335.491 4.980 0 1 EJAF CCC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc(C3CCCCC3)cc1)N2 169329832 GNESLQYXMBLEBJ-CUXKYVRBSA-N 325.496 4.938 0 1 EJAF CC1(C)[C@H]2CC[C@H](CNc3cc(Oc4ccc(F)cc4)ncn3)[C@H]1C2 299879117 KGMHFRJFDYUMBQ-JKIFEVAISA-N 341.430 4.892 0 1 EJAF CC[C@@H]1OCCC[C@H]1c1nc2cc(Br)cc(Cl)c2[nH]1 586914691 XSSSLWMLROINIH-SKDRFNHKSA-N 343.652 4.651 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]31 586991691 VPEFYLLBXJWBDA-ZAGRPGIDSA-N 339.394 4.763 0 1 EJAF COc1cc2nc([C@H]3SCCc4sccc43)[nH]c2cc1Cl 587036556 GCXDOKNFLWFWNQ-AWEZNQCLSA-N 336.869 4.665 0 1 EJAF Cc1cc(Br)cc2[nH]c(-c3ccc(CN=O)cc3)nc12 587190757 QKFABBULWWDHHF-UHFFFAOYSA-N 330.185 4.567 0 1 EJAF C[C@]1(c2cccc3ncoc23)CC(=O)c2ccc3c(c2O1)CCCC3 587528328 XEDURDAPQYWJGA-OAQYLSRUSA-N 333.387 4.587 0 1 EJAF C[C@@H]1C[C@H]1c1ncc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1 587535962 QKBIVXPBTOBZGX-RGYTYGDFSA-N 339.460 4.852 0 1 EJAF C[C@@H]1CCC[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[C@@H]1C 587602912 JSZMSMWMSSMQQH-ZXALIEMXSA-N 338.403 4.549 0 1 EJAF Cc1[nH]c2c(C)cc(Cl)cc2c1-n1cc(C(F)(F)F)ccc1=O 587624913 WFGASMZGDDIMMW-UHFFFAOYSA-N 340.732 4.608 0 1 EJAF COc1cccc(C)c1-c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587785633 DRJMWLOJMGJAMX-UHFFFAOYSA-N 342.398 4.778 0 1 EJAF Cc1cc(C)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587821898 YOWPSUWOOGDTSA-KPZWWZAWSA-N 348.259 4.829 0 1 EJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)C(C)(C)C 587859264 URHKJDHNBZEZRP-UHFFFAOYSA-N 341.238 4.942 0 1 EJAF COc1cc(OC)cc(-c2cccc(-c3nc4ccccc4o3)n2)c1 1911586022 LEECGXNCSKYJFO-UHFFFAOYSA-N 332.359 4.574 0 1 EJAF CC[C@H](C)C[C@H](C)C=CCCC(=O)[C@H](Cc1ccc(O)cc1)N(C)C 2356699372 PZVTUXNAOUOZMP-UEXGIBASSA-N 345.527 4.843 0 1 EJAF COc1cc([C@]2(C)CCCC(C)(C)[C@H]2C=O)c(C=O)cc1C(C)C 14508486 SSXHPHMXIMAVBZ-CTNGQTDRSA-N 330.468 4.914 0 1 EJAF biogenic CO[C@@H](CC(=O)Cc1ccc(F)cc1)Cc1cccc2ccccc12 40938985 XKBVSBCXFYGVQW-OAQYLSRUSA-N 336.406 4.738 0 1 EJAF CC1(C)C(C(=O)c2cn(Cc3cccnc3)c3ccccc23)C1(C)C 45300694 BXMCCNCBNXREJN-UHFFFAOYSA-N 332.447 4.950 0 1 EJAF Cc1cc(Oc2ccc(Cl)cc2)ccc1Nc1nccc(N)n1 84616966 DZIDSOVDEMPYHL-UHFFFAOYSA-N 326.787 4.557 0 1 EJAF Nc1nccn2c(C3CCC3)nc(-c3ccc(OC4CCCC4)cc3)c12 96168127 SVSXNMTYODCDPG-UHFFFAOYSA-N 348.450 4.567 0 1 EJAF c1ccc(COc2ccc3c(c2)CCN(C2CCCCC2)CC3)cc1 103244675 KWXWOWYXTUGOEM-UHFFFAOYSA-N 335.491 4.999 0 1 EJAF COc1cccc(CC(=O)c2ccc(-c3cccc(OC)c3)s2)c1 169351587 INBKCCLJONKRTC-UHFFFAOYSA-N 338.428 4.858 0 1 EJAF CCN(CC)CCOC(=O)C1(c2cccc3ccccc23)CCCC1 238734416 SNOADKFQPAJAGF-UHFFFAOYSA-N 339.479 4.537 0 1 EJAF Cc1ccc2c(c1)[C@@H]1CCN[C@H](Cc3cccc4ccccc34)[C@H]1N2 253667136 UBWSICCCWLIMEQ-PMOQBDJRSA-N 328.459 4.631 0 1 EJAF FC(F)(F)c1cc2nc(C3=CCCC3)[nH]c2cc1Br 586884896 RNXLIYOFYKQTGD-UHFFFAOYSA-N 331.135 4.912 0 1 EJAF Oc1cccc(CCCCc2nc3ccc(Br)cc3[nH]2)c1 586896223 LYVZCMBSTAJLNC-UHFFFAOYSA-N 345.240 4.596 0 1 EJAF Cc1ccc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c2n1 587094783 HJBSNZOPMWXLPW-UHFFFAOYSA-N 345.246 4.971 0 1 EJAF Clc1cccc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc12 587231424 ASVFNXVOUCRMSH-UHFFFAOYSA-N 337.810 4.766 0 1 EJAF CCCc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC 587399512 KLKGRNWVMQMTSQ-FQEVSTJZSA-N 339.435 4.635 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](C)Cc1ccc(C(C)C)cc1)O2 587406856 WJRLEMYCPYZMSI-QVKFZJNVSA-N 337.463 4.913 0 1 EJAF CC(=O)c1c(-c2cc(Br)ccc2O)[nH]c2cc(F)ccc12 587632595 LDDDMPJLEPGCTN-UHFFFAOYSA-N 348.171 4.645 0 1 EJAF COc1cccc(OCc2ccc(-c3nc4nccc(C)c4[nH]3)cc2)c1 587781289 IBWJXOMZORLETL-UHFFFAOYSA-N 345.402 4.521 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](CCc2ccccc2)N1 587819104 LCQQDBGBWGOODG-KZULUSFZSA-N 348.259 4.796 0 1 EJAF C[C@@H](C1CCCC1)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587822059 ZHPOZRYJVDCXHJ-VGTOOOLASA-N 340.280 4.990 0 1 EJAF COc1cccc2cc3c(nc12)[C@@]1(CCCCCCC1(F)F)NCC3 963056047 KUHUUXODSIWMBW-LJQANCHMSA-N 346.421 4.574 0 1 EJAF COc1cccc2c3c(cnc12)CCN[C@H]3C12CCC(C)(CC1)CC2 963067123 NNKGPRQIINDDSL-ITAUSPCMSA-N 336.479 4.791 0 1 EJAF CC(C)(C)O[C@@H]1C[C@]2(c3ccc(F)cc3C[C@H]3CCCN32)C1(C)C 963095073 CFZIEHDUEIKXHJ-BLIXFSHQSA-N 331.475 4.655 0 1 EJAF C/C=C1/[C@H](O)C[C@H]2[C@@H]3CC[C@@H]4C[C@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C 1772606100 LMLMIVGTRCATIZ-QYFUHRFMSA-N 331.544 4.534 0 1 EJAF C[C@]12CC=C(CC(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 2356876611 ZMIHCYKKQDEVNI-URFAJVILSA-N 330.468 4.609 0 1 EJAF CC1(C)CN([C@H]2C[C@@H](c3ccsc3)c3ccc(Cl)cc32)CCN1 22938091 YSCQLSNJEINTEZ-WMZOPIPTSA-N 346.927 4.662 0 1 EJAF CC[C@H](c1ccc(O)cc1)[C@H](CC)c1ccc(OCC(=O)O)cc1 27556654 HBEAVNCNECSJKN-RTBURBONSA-N 328.408 4.543 0 1 EJAF Fc1ccc(-c2[nH]c3cc(F)ccc3c2[C@H]2CNCC[C@H]2F)cc1 29348291 HXEXYULSUCMWPN-JKSUJKDBSA-N 330.353 4.528 0 1 EJAF CC[C@@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)c(CCCO)c1 29393750 FCXSBYMQTNCZSJ-PMACEKPBSA-N 328.452 4.710 0 1 EJAF CNCc1cc(F)c(OC)cc1Oc1ccc(Cl)c(Cl)c1 34279959 IBQGQTKTKQIZKP-UHFFFAOYSA-N 330.186 4.653 0 1 EJAF COc1ccc2c(c1OC)[C@H](Cc1ccc3ccccc3c1)N(C)CC2 40575614 QYYPOAREJDFVDK-FQEVSTJZSA-N 347.458 4.629 0 1 EJAF CCc1nc(Nc2ccc(F)cc2)nc(-c2ccc(Cl)s2)n1 143249369 SGGNPTUVTKPFQO-UHFFFAOYSA-N 334.807 4.699 0 1 EJAF Nc1nc(N)c2cc(Sc3ccc(-c4ccccc4)cc3)ccc2n1 169337677 PDHGIZIVPRVZSD-UHFFFAOYSA-N 344.443 4.612 0 1 EJAF O=C1c2ccccc2-c2cc([C@H]3C[C@H]4C=C[C@@H]3C4)nc3ccc(O)c1c23 586992763 ZGPIEPWGEAGJGB-ZENOOKHLSA-N 339.394 4.831 0 1 EJAF OCc1ccc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2c1 587050130 OQLHWXVEKPHFHZ-GHMZBOCLSA-N 333.218 4.633 0 1 EJAF C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2ccc(F)c(F)c2[nH]1 587068956 GTPHCIDBFOLIMB-VIFPVBQESA-N 334.753 4.871 0 1 EJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3c(Cl)ncc(Cl)c3[nH]2)n1 587079107 GDPUCXJWGUKKSQ-ZCFIWIBFSA-N 344.633 4.753 0 1 EJAF Fc1ccc2[nH]cc(Cc3nc4cccc(Br)c4[nH]3)c2c1 587175701 ZAULDIGXDLNCPF-UHFFFAOYSA-N 344.187 4.537 0 1 EJAF Cc1cc(C)c2nc(-c3ccc(CNCc4ccco4)cc3)[nH]c2c1 587232208 OIADWQHSHKFUCD-UHFFFAOYSA-N 331.419 4.730 0 1 EJAF Cc1cc2nc([C@H]3CCC[C@@H]3NC(=O)OC(C)(C)C)[nH]c2cc1Cl 587232913 FDIVIEMEHPSRQM-AAEUAGOBSA-N 349.862 4.686 0 1 EJAF O=C1c2ccc(O)cc2OC2(CCCCCC2)[C@@H]1c1ccc(F)cc1 587356041 YRSYIAMVEGPDMH-LJQANCHMSA-N 340.394 4.983 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccccc1SC)CC2=O 587494928 ZDZUWFNYNQMKKW-FQEVSTJZSA-N 342.460 4.947 0 1 EJAF CC(=O)Nc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1 587511600 LZFWPWIJECVLEI-OAQYLSRUSA-N 349.430 4.539 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(C(F)F)c(C(=O)c3cnn(C)c3)c2c1 587643503 UYAKGOINARVLLP-SNVBAGLBSA-N 331.366 4.584 0 1 EJAF Oc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cc1 1772589639 DVMWYIPBBWSVLM-UHFFFAOYSA-N 331.297 4.612 0 1 EJAF COc1c2c(c3ccoc3c1OC)O[C@@H](c1ccccc1)C[C@H]2OC 13480422 OSXFHLNKPJHDAP-HUUCEWRRSA-N 340.375 4.661 0 1 EJAF biogenic CCCCCCc1ccc(O)cc1OCCCCCC(=O)NC1CC1 13676050 NLOANKFTZFYEME-UHFFFAOYSA-N 347.499 4.733 0 1 EJAF CC(C)=CCC[C@](C)(O)[C@H]1CC=C(COC(=O)c2ccco2)CC1 15248519 SMHIKDBMNREKKM-PXNSSMCTSA-N 332.440 4.660 0 1 EJAF biogenic COc1oc(=O)c2cc(NC/C=C\c3ccccc3)ccc2c1Cl 95591605 UASBXBIPGPPZLK-YVMONPNESA-N 341.794 4.580 0 1 EJAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc(Cl)c(Cl)c1)S2 101082968 IOQGJGXQSJIUOX-DJBIQUGXSA-N 331.264 4.534 0 1 EJAF COc1ccc(CN(CCc2ccccc2)Cc2ccccc2)cc1O 103282299 QENBXNNASDXLLV-UHFFFAOYSA-N 347.458 4.646 0 1 EJAF CCCCCCOC[C@@H]1[C@@H]2CC[C@H](O2)[C@H]1CCCCCCC(=O)O 142497568 ISYHYONVOYIEAJ-VJANTYMQSA-N 340.504 4.802 0 1 EJAF Nc1ccc(-c2ccc3c(c2)[C@@](O)(C(F)(F)F)c2ccccc2-3)cc1 144743390 ZJRVDJVQQCKCCL-LJQANCHMSA-N 341.332 4.714 0 1 EJAF FC(F)(F)[C@H]1C[C@@H]1c1nc2cccc(OCc3ccccc3)c2[nH]1 587093508 OCBSODMJFAIQJL-STQMWFEESA-N 332.325 4.808 0 1 EJAF CCn1cc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cn1 587097931 QUZWSPCACAUUMK-UHFFFAOYSA-N 339.398 4.638 0 1 EJAF CC(=O)c1ccc(-c2cc(-c3nc4cccc(O)c4[nH]3)ccc2F)cc1 587139179 AAOCENWVRSWQFA-UHFFFAOYSA-N 346.361 4.944 0 1 EJAF Fc1ccc(/C=C/c2nc3c(Cl)c(Cl)cnc3[nH]2)c(F)c1 587148729 KSXNRUQAWKKBSF-DUXPYHPUSA-N 326.133 4.713 0 1 EJAF COc1cc(F)ccc1-c1cccc(Cc2nc3c(C)ccnc3[nH]2)c1 587159585 SRVXTINGIUTSFX-UHFFFAOYSA-N 347.393 4.672 0 1 EJAF Cc1nc(-c2ccc(C(=O)c3coc4ccc(Cl)cc34)cc2)no1 587278160 HOKWBYUGGLLZMY-UHFFFAOYSA-N 338.750 4.676 0 1 EJAF CC(C)(C)C[C@@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962648928 ZADDULJFFQBYHN-RBBKRZOGSA-N 334.507 4.911 0 1 EJAF Cc1cnc2[nH]cc([C@@H]3NCCc4cc(-c5ccccc5)ccc43)c2c1 962663953 FIKYVYVREKAFIM-JOCHJYFZSA-N 339.442 4.773 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccnc(C(C)(C)C)c2)N1 962959798 QTFAZKPDJNJTAO-QRWLVFNGSA-N 333.479 4.874 0 1 EJAF Oc1ccc(-c2nc3ccc4n[nH]cc4c3c3c2CCCC3)c(F)c1 1857764993 MDDJLIRTJMWIQO-UHFFFAOYSA-N 333.366 4.502 0 1 EJAF COc1c(C(C)C)cc2c(c1OC)[C@]1(CO)CCCC(C)(C)[C@@H]1CC2 2356389607 AMUGBOYFFMANGK-JTSKRJEESA-N 346.511 4.830 0 1 EJAF CN[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@H]32)C1 2356456735 OWRKWFAIPXJPJE-OTHWRCMBSA-N 329.528 4.742 0 1 EJAF COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1cccc(C)c1 26671086 KMUXUSWRGMZIBW-UHFFFAOYSA-N 346.452 4.785 0 1 EJAF CCOc1ccc2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc2c1 27096278 VEZBWUDINYGLFW-UHFFFAOYSA-N 334.293 4.878 0 1 EJAF CCc1ccccc1C[C@](C)(Oc1ccc(C(C)C)cc1)C(=O)O 27546528 KRFZFCMMQQLEPU-NRFANRHFSA-N 326.436 4.837 0 1 EJAF CN(C)CCNc1cc(-c2ccccc2Cl)nc2ccccc12 28642663 KNQXZJZKURAXTR-UHFFFAOYSA-N 325.843 4.529 0 1 EJAF CC1=C(/C=C/c2cc(N3CCCCC3)nc(N)n2)C(C)(C)CCC1 28712580 PAMUOZSWFXPZLZ-MDZDMXLPSA-N 326.488 4.589 0 1 EJAF C[C@@H]1[C@@H]2[C@H]3Cc4ccc(O)cc4[C@]2(CC[C@H]1C)CCN3CC1CCC1 40461334 LMMXKLDSSHMZCB-AOSFDVDRSA-N 339.523 4.743 0 1 EJAF Cc1ccc(C(=O)CCc2nnc(-c3ccccc3Cl)o2)c(C)c1 42923209 WHOLOCNYFYCGBX-UHFFFAOYSA-N 340.810 4.822 0 1 EJAF CCCN(CCC)CCCCOc1ccc(CN(CC)CC)cc1 49036714 JXDHMYKXSASXPJ-UHFFFAOYSA-N 334.548 4.809 0 1 EJAF Cc1ccc(C(=O)Nc2nnc(-c3ccc(C)c(C)c3)s2)cc1C 66112237 FPNKGAYSMFEFBQ-UHFFFAOYSA-N 337.448 4.691 0 1 EJAF CCCCCNc1ncnc2c1nc(CC(C)C)n2CCCCC 82222740 LMGGAMVQYPELJI-UHFFFAOYSA-N 331.508 4.817 0 1 EJAF O=C1NC[C@H](c2ccc(Cl)c(Cl)c2)[C@@H]1c1cccc(Cl)c1 96929889 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C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCCC2(C)C)N1 587822481 KTBSQDOCFGFNKJ-PIGZYNQJSA-N 340.280 4.918 0 1 EJAF COc1ccc(C2(c3nc4cncc(C)c4[nH]3)CC3(CCC3)C2)cc1 587935561 NOCDNDGCDJEKMJ-UHFFFAOYSA-N 333.435 4.525 0 1 EJAF O=C(Nc1cc(O)cc(Cc2ccccc2)c1)c1cccc(Cl)c1 1857652680 XNVJTMBEWFKZCZ-UHFFFAOYSA-N 337.806 4.889 0 1 EJAF Clc1ccc2nc(-c3cccnc3)nc(NCc3ccccc3)c2c1 20381 DAUDUZLZSPQASO-UHFFFAOYSA-N 346.821 4.957 0 1 EJAF Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3C)c2)c1 1515632 GNWIURCZAGWVRL-UHFFFAOYSA-N 344.414 4.808 0 1 EJAF Cc1cccc2c1N[C@@H]1[C@@H]3Cc4ccccc4CN3CC[C@@H]1C2(C)C 26740103 MDHIBNMAMGHQHD-ONTIZHBOSA-N 332.491 4.514 0 1 EJAF CC[C@@H]1CCC[C@]23CCN(CC4CCC4)[C@H](Cc4ccc(O)cc42)[C@H]13 40663068 CYFYRIVKNQIWBN-DZWOVHDNSA-N 339.523 4.887 0 1 EJAF CC(C)c1cc2c(cc1O)[C@@H](Cc1ccccc1Cl)N(C)CC2 45321994 DYGBLIFJOANPCN-LJQANCHMSA-N 329.871 4.941 0 1 EJAF CCOC(=O)C1=C(C)N(c2ccc(F)cc2)C=C[C@@H]1c1ccccc1 52566337 LEIGELMLUJTFIP-LJQANCHMSA-N 337.394 4.780 0 1 EJAF CC1(C)CCC(C)(C)c2cc(C(=O)NCc3ccc(C=O)cc3)ccc21 64436464 ZYRCBVGGPGHTNL-UHFFFAOYSA-N 349.474 4.778 0 1 EJAF Cc1ccc([C@H]2Nc3ccccc3C(=O)N2[C@H]2C[C@@H]3CC[C@H]2C3)s1 95583305 KWUKLEPWCWWAGM-BDFQZXNOSA-N 338.476 4.812 0 1 EJAF Clc1cc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2c(Cl)n1 586887083 SQLYRRVTNOSSKO-PIGZYNQJSA-N 330.218 4.636 0 1 EJAF Fc1cc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c2c(F)c1F 587079142 ABSFQQXTRODPKJ-UHFFFAOYSA-N 335.716 4.637 0 1 EJAF CCOc1cc(/C=C/c2nc3cccc(F)c3[nH]2)ccc1OC(F)F 587129024 ASWBQSQQSHBPGQ-VQHVLOKHSA-N 348.324 4.873 0 1 EJAF C[C@@H](c1ccc(N(C)C)cc1)c1nc2ccc(C(F)(F)F)cc2[nH]1 587196249 RJQNOODNXJSKAW-NSHDSACASA-N 333.357 4.800 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(Cc1c[nH]c3ccccc13)CC2=O 587483649 NMRJLXZLYWRGHB-JOCHJYFZSA-N 349.430 4.793 0 1 EJAF CC(=O)c1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587522630 JOZWSNPERIDYRU-QFIPXVFZSA-N 334.415 4.649 0 1 EJAF CC(C)[C@@]1(c2ccsc2N)CC(=O)c2ccc3c(c2O1)CCCC3 587531836 MQHJXRNPGDCHGP-HXUWFJFHSA-N 341.476 4.726 0 1 EJAF CCn1cc(C(=O)c2c(C(F)F)[nH]c3c(C)cc(Cl)cc23)cn1 587624807 SLMYYOXMNFFLPF-UHFFFAOYSA-N 337.757 4.515 0 1 EJAF COc1ccc(-c2[nH]c3cccc(F)c3c2C(=O)C(F)(F)F)cc1 587634306 YGGYMJVMNPLDDH-UHFFFAOYSA-N 337.272 4.728 0 1 EJAF Cc1cccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587814362 HKBRFPDKZLRBDP-KPZWWZAWSA-N 348.259 4.694 0 1 EJAF CSc1ccc(-c2csc(-c3ccnc(NC(C)=O)c3)n2)cc1 587924655 HPDBMRWMYXJDAA-UHFFFAOYSA-N 341.461 4.552 0 1 EJAF COc1ccc(C[C@H](C)c2nc3cccc(Cl)c3[nH]2)cc1OC 587926105 IERHAVODEGWMHH-NSHDSACASA-N 330.815 4.580 0 1 EJAF COc1ccc2nc(/C=C/c3ccccc3Oc3ccccc3)[nH]c2n1 587949588 IEQVZVVQNIVTNN-ACCUITESSA-N 343.386 4.929 0 1 EJAF CCc1ccc(C(=O)CCc2nc3c(Cl)cnc(Cl)c3[nH]2)cc1 587955815 PXGRXDUWKCMWGB-UHFFFAOYSA-N 348.233 4.643 0 1 EJAF COc1cccc2c3c(cnc12)CCN[C@@H]3[C@@H]1[C@H](C)C=C(C)C[C@H]1C 963061425 BVRKGYMWWMIAAG-RIELGZFVSA-N 336.479 4.669 0 1 EJAF Cc1cccc(-c2n[nH]cc2[C@H]2c3c(F)cccc3C[C@@H]3CCCN32)c1 963114593 UXROQSRKYZKZNU-JTSKRJEESA-N 347.437 4.634 0 1 EJAF O=C(CC(=O)c1cc(Cl)ccc1O)c1cc2ccccc2s1 1857545625 SGMADROAFLKXFM-UHFFFAOYSA-N 330.792 4.716 0 1 EJAF C[C@]1(O)CC[C@H](C2=CCC[C@@H]3CCCC[C@H]23)C[C@@H]2[C@H]1CC[C@@]2(C)O 2356545504 LABNOKXCPAJZGI-RWFJALSOSA-N 332.528 4.841 0 1 EJAF CCCCNC(=O)[C@@]1(C)CCCCN1Cc1ccc2ccccc2c1 61905739 PBDRBSMYTRYZFI-JOCHJYFZSA-N 338.495 4.501 0 3 EJAF CC[C@@]1(C(=O)N[C@@H](C)c2ccc(Cl)cc2)[C@H](C)C1(Cl)Cl 4098948 RXDMAYSSBPYBFW-BHDSKKPTSA-N 334.674 4.737 0 1 EJAF in-vivo C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]23CC=CC(=O)[C@@H]2CC[C@@H]13 27563379 SQZBHYGYIMALBY-XTXRNKGMSA-N 328.496 4.515 0 1 EJAF CC(C)Nc1nc(Nc2ccc(Cl)c(Cl)c2)nc(C(C)C)n1 28866764 PXFSRJLFDKJCHW-UHFFFAOYSA-N 340.258 4.866 0 1 EJAF CC[C@H](O)CCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 29228076 GWSPOZKXWMVVEN-GVDBMIGSSA-N 330.468 4.707 0 1 EJAF COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(N)c3CC[C@H]21 34575302 OKRBPPDJPDGGCD-DUXKGJEZSA-N 329.484 4.576 0 1 EJAF CCN1C(=O)[C@H](Sc2nc3ccccc3o2)c2ccccc2[C@@H]1C 95605920 IGHXOUYHWYRADI-YVEFUNNKSA-N 338.432 4.584 0 1 EJAF CC[C@H](COC1C[C@@H]2CC[C@@H](C1)N2C)Sc1ccc(Cl)cc1 100798629 JIEBINWHNMRBRY-YQQAZPJKSA-N 339.932 4.853 0 1 EJAF Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1csc2ccccc12 101225486 KAXVKSGLOHAOQW-QPEQYQDCSA-N 325.414 4.936 0 1 EJAF Fc1cc(Br)c2[nH]c([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2c1 586882795 CCHUBDRYMNDWAN-WOLPVMLTSA-N 349.247 4.932 0 1 EJAF Cc1ccc(C)c2[nH]c(-c3ccoc3COc3ccc(C=O)cc3)nc12 586900077 BNKFRKGKWNEUMK-UHFFFAOYSA-N 346.386 4.831 0 1 EJAF CC(C)(Cl)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587009146 XGHONQRXWVUBQG-UHFFFAOYSA-N 341.558 4.818 0 1 EJAF Clc1ccc(Cl)c(-c2ccc(-c3nc4cnncc4[nH]3)o2)c1 587050399 JSBPUKFXPHAXRZ-UHFFFAOYSA-N 331.162 4.587 0 1 EJAF Cc1cccc2[nH]c(-c3ccc(-c4ccc(Cl)cc4)nc3O)nc12 587077355 VRLOUWYBRMWTQK-UHFFFAOYSA-N 335.794 4.959 0 1 EJAF C[C@@H](C(=O)O)n1cc(-c2cc3c4c(cccc4n2)CC3)c2ccccc21 587210982 JFEUKWMDZXCUDV-ZDUSSCGKSA-N 342.398 4.601 0 1 EJAF CC(C)C1CC2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587348095 CGYWCXJZMZLSTH-QRGXEKKJSA-N 340.394 4.695 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(-c3ccccc3)ccc1O)O2 587405003 UDWUYPSSOUAKPL-OAQYLSRUSA-N 345.398 4.656 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2CC[C@@H]1C(C)C 587407893 LPSZTPZOTPKFLC-VGSWGCGISA-N 335.447 4.656 0 1 EJAF O=C(O)Cc1c(-c2ccc(F)cc2F)[nH]c2cc(Cl)c(F)cc12 587629447 QNPQRSMZGCNUDL-UHFFFAOYSA-N 339.700 4.533 0 1 EJAF CCC1=C[C@@]2(CCC1)N[C@H](C)Cc1ccc(F)c(Br)c12 587819604 VLLLNIAMUISYNR-PIGZYNQJSA-N 338.264 4.838 0 1 EJAF Brc1ccc(/C=C/c2nnc(-c3ccccc3)o2)s1 653782474 GKCAONYBCODZLY-VQHVLOKHSA-N 333.210 4.731 0 1 EJAF C[C@]1(c2c(F)cccc2F)c2ccsc2CCN1Cc1ccco1 962715733 XOKDQPAKMOTUMC-LJQANCHMSA-N 345.414 4.941 0 1 EJAF CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)O[C@]3(O)CC[C@]21C)C(C)C 2356558502 BQOIBIMGHAKGTD-KQDIIUDESA-N 346.511 4.859 0 1 EJAF CCOc1ccc(NC(=O)C(CC)(C(F)(F)F)C(F)(F)F)cc1 3189081 ITODKEJWSWIIIZ-UHFFFAOYSA-N 343.267 4.545 0 1 EJAF biogenic NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2 12504440 LFBAUYQQFKFFCF-UHFFFAOYSA-N 325.500 4.825 0 1 EJAF in-vivo C[C@H]1C=C(c2c[nH]c(-c3ccc(F)cc3)c2-c2ccncc2)CCN1C 49072845 ZNXRLQAGDSXEJA-HNNXBMFYSA-N 347.437 4.990 0 1 EJAF CCn1c(C)c([C@H](c2ccc(F)cc2)n2ccnc2)c2ccccc21 49089116 CSIHBMQNFZCIBA-NRFANRHFSA-N 333.410 4.943 0 1 EJAF O=C(Nc1ccccc1)Nc1sc2c(c1C(=O)O)CCCCCC2 69058781 ZHJICYZALZNMKV-UHFFFAOYSA-N 344.436 4.749 0 1 EJAF COc1ccc([C@H]2C(=O)c3ccc(OC)cc3[C@H]2c2ccccc2)cc1 165908311 RFAZNDRBXSBRNO-FGZHOGPDSA-N 344.410 4.816 0 1 EJAF COC(=O)c1ccc2nc(-c3c(C)cccc3-c3ccccc3)[nH]c2c1 586878574 KCYLDBHWTAIIFG-UHFFFAOYSA-N 342.398 4.992 0 1 EJAF COc1ccc(NC(C)(C)c2nc3cc(OC)c(Cl)cc3[nH]2)cc1 587201132 GXRUDOIIPGRLFO-UHFFFAOYSA-N 345.830 4.581 0 1 EJAF c1cc2c3c(c4c(nc3c1)-c1cc3c(cc1OCC4)CCCC3)CC2 587215661 LIDSJSHVKBYCCA-UHFFFAOYSA-N 327.427 4.814 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(C)c(F)c(C)c1)CC2=O 587467852 UVUQILTZXBPENH-NRFANRHFSA-N 342.410 4.981 0 1 EJAF C[C@]1(c2cccc3c2CCC3)CC(=O)c2ccc3c(c2O1)CCCC3 587521765 GDXYEBNCJSBWMY-HSZRJFAPSA-N 332.443 4.935 0 1 EJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)C(C)(C)C 587864821 QNGSMZCJLJGFMT-UHFFFAOYSA-N 340.345 4.654 0 1 EJAF CC(C)C(=O)C[C@@]1(C(C)C)NCCc2c(Cl)cc(Cl)cc21 963124540 QXHINKXLKKGSCA-KRWDZBQOSA-N 328.283 4.606 0 1 EJAF CC[C@@H](C)c1nn(-c2ccc(Cl)cc2)c2nc(C)cc(C(=O)O)c12 1857557044 NOVVKTYAIMJVHC-SNVBAGLBSA-N 343.814 4.594 0 1 EJAF Cc1noc(C)c1-c1cc(-c2c(C)noc2C)c2[nH]c(C3CC3)nc2c1 1857587293 IMWULQCDNUKJGY-UHFFFAOYSA-N 348.406 4.984 0 1 EJAF Cc1cccc([C@H](O)c2nc(-c3ccc4ccccc4c3)c[nH]2)c1C 61905038 BYIBMTAOUHBUTD-NRFANRHFSA-N 328.415 4.928 0 3 EJAF CC(C)=CC(=O)OCc1coc2c(O)c3c(c(C)c12)[C@H](C)CCC3 13300409 YVAXLIKNGICRDR-GFCCVEGCSA-N 328.408 4.896 0 1 EJAF biogenic COc1ccc2c(c1)O[C@@H](c1ccc(O)c(CC=C(C)C)c1)CC2=O 28653769 OJJMNWGMJWNEQY-HXUWFJFHSA-N 338.403 4.616 0 1 EJAF CC1(C)[C@H]2CC[C@H](CNc3cc(Oc4cccc(F)c4)ncn3)[C@@H]1C2 82067355 SPRYNMUGGOWIFU-KEYYUXOJSA-N 341.430 4.892 0 1 EJAF CC1(C)[C@H]2CC[C@@H](CNc3cc(Oc4ccccc4F)ncn3)[C@@H]1C2 82067374 IHOMJDPSZMCNKG-KKUMJFAQSA-N 341.430 4.892 0 1 EJAF Cc1cnc(-c2cnc(NCc3ccccc3)nc2-c2ccccc2)o1 82163255 MBDRBNQZHSRQLL-UHFFFAOYSA-N 342.402 4.719 0 1 EJAF CCC(CC)c1nc2c(NCC3CC3)ncnc2n1C[C@@H](C)CC 82186527 ZKIGLQLXYACTFX-ZDUSSCGKSA-N 329.492 4.598 0 1 EJAF O=C1c2ccccc2-c2cc(-c3cccc4[nH]ncc34)nc3cccc1c23 587106610 MHXWPTHROOUWSK-UHFFFAOYSA-N 347.377 4.990 0 1 EJAF Cc1cc2[nH]c(CN(Cc3ccccc3)c3ccccc3)nc2c(C)n1 587195926 KHWUCOIGPWGJOK-UHFFFAOYSA-N 342.446 4.782 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(CC(C)(C)c1ccccc1)[C@@H](C2)C3=O 587443166 PEKSIDCSRWGFLH-JTSKRJEESA-N 336.431 4.569 0 1 EJAF O=C1C[C@@H](c2ccc3ccccc3n2)Oc2c1ccc1c2CCCC1 587525785 NVEFYOBQTFXCDP-NRFANRHFSA-N 329.399 4.820 0 1 EJAF COc1cccc2[nH]cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c12 587526203 QETLZKZYYIIPBZ-FQEVSTJZSA-N 347.414 4.762 0 1 EJAF Cc1[nH]c2c(C(=O)O)cccc2c1-c1cccc(Br)c1 587636736 GRIZOLULCZHMDL-UHFFFAOYSA-N 330.181 4.604 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC2(C)CC2)N1 587809685 AUQDIKOJJZXPMW-QLJPJBMISA-N 326.253 4.528 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@H]3C[C@@]32C)N1 587830617 VNJDTAKPRAFABK-YGRNIMFPSA-N 338.264 4.528 0 1 EJAF COc1ccc([C@H](c2ccccc2)c2nc3cccc(OC)c3[nH]2)cc1 587937627 QHRBWOZJVDZKAU-FQEVSTJZSA-N 344.414 4.760 0 1 EJAF Clc1ccnc2[nH]c([C@@H](Cc3ccccc3)c3ccccc3)nc12 587955383 IJNGNKKXWZBANY-INIZCTEOSA-N 333.822 4.986 0 1 EJAF FC(F)(F)c1c(Br)ccc2nc(C=C3CCC3)[nH]c12 587964570 CWBBHNBIWQBUFK-UHFFFAOYSA-N 331.135 4.912 0 1 EJAF CC/C(=C\c1nc2ccnc(Br)c2[nH]1)c1ccc(C)cc1 587968480 TXUASBSFLMMBSR-ZRDIBKRKSA-N 342.240 4.979 0 1 EJAF CCOc1ccc2ccccc2c1[C@@H]1NCCc2ccc(F)c(C)c21 962303057 UJAAHWUUCKBXKN-JOCHJYFZSA-N 335.422 4.921 0 1 EJAF CN1C(=O)[C@@](C)([C@@H](Nc2ccccc2)c2ccccc2)c2ccccc21 206048988 GDZSPOZVOUDLLL-JTHBVZDNSA-N 342.442 4.774 0 3 EJAF COc1c(C(C)C)cc2c3c1OC(=O)[C@]31CCCC(C)(C)[C@H]1CC2 1633813 SRVNMMQHMRWDTR-VFNWGFHPSA-N 328.452 4.748 0 1 EJAF biogenic Cc1c([C@@H](C)n2ccnc2)c2ccccc2n1Cc1ccc(F)cc1 3648591 ZSJJFARPZVXXQF-OAHLLOKOSA-N 333.410 4.943 0 1 EJAF CN1[C@H]2CCC[C@@H]1[C@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 13643567 JBONEHVIUFEJGP-XUVXKRRUSA-N 343.417 4.696 0 1 EJAF CCOC(=O)Cc1nc(-c2ccc(Cl)cc2)sc1-c1ccco1 28224819 DRHFNEVRYAYLCL-UHFFFAOYSA-N 347.823 4.829 0 1 EJAF COc1ccc(-c2cnc(Nc3c(C)cccc3C)c3cncn23)cc1 28642588 LVCXGWHKLCPVBT-UHFFFAOYSA-N 344.418 4.765 0 1 EJAF OC1(c2ccccc2)CCN([C@H](c2ccccc2)c2cccs2)CC1 28708170 AEUSAZUUXLNHOA-OAQYLSRUSA-N 349.499 4.821 0 1 EJAF c1ccc(Nc2ccc([C@H](c3ccccc3)n3cncn3)cc2)cc1 40845063 DKSITUPJKCBVEJ-NRFANRHFSA-N 326.403 4.659 0 1 EJAF c1cnc2c(Oc3cc(NCC4CCCCC4)ncn3)cccc2c1 82067763 RNNDKJOEXUJXHM-UHFFFAOYSA-N 334.423 4.809 0 1 EJAF CN1[C@H]2CC[C@@H]1C[C@H](O[C@@H](c1ccccc1)c1cccc(F)c1)C2 103258429 MENSMDAKMYEQCK-BQJUDKOJSA-N 325.427 4.557 0 1 EJAF FC(F)(F)c1cc(Nc2n[nH]c3cccnc23)cc(C(F)(F)F)c1 166885043 BOOGOEIOWBMSQU-UHFFFAOYSA-N 346.234 4.739 0 1 EJAF O=c1c2c(oc3ccc(Cl)cc13)-c1ccccc1OCCCCO2 299870579 WMCUJEJZDJJVFM-UHFFFAOYSA-N 342.778 4.665 0 1 EJAF N=C(N)c1ccc2[nH]c(-c3cccc(C4(F)CCCCC4)n3)cc2c1 473155142 PHVFHKZPZJRDRJ-UHFFFAOYSA-N 336.414 4.643 0 1 EJAF O=C(c1ccccc1)c1ccc2nc(-c3ncccc3Cl)[nH]c2c1 587065159 KTWPVLYCNKNKHN-UHFFFAOYSA-N 333.778 4.509 0 1 EJAF Cc1ccc2c3c(c4c(nc13)[C@@H]1O[C@@]1(C)CC4)-c1ccccc1C2=O 587103621 ZABQTSITFAYVQB-VXKWHMMOSA-N 327.383 4.531 0 1 EJAF Fc1cc2[nH]c(-c3cc(S)ccc3F)nc2cc1Br 587140739 KBRVKQOMADJTDT-UHFFFAOYSA-N 341.180 4.559 0 1 EJAF Fc1ccc(/C=C/c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(F)c1 587150355 SVJCFIPEIWMIKR-QHHAFSJGSA-N 340.251 4.910 0 1 EJAF Cc1cc(O)c(-c2cc3c4c(cccc4n2)CC3)cc1Br 587208632 WMDFBCLFAHFJLO-UHFFFAOYSA-N 340.220 4.777 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(Cl)c1)CC2=O 587461501 KIHXMOBUECCQIR-LJQANCHMSA-N 330.811 4.879 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(Cl)cs1)CC2=O 587492093 ANICKRGRYARGKE-KRWDZBQOSA-N 336.840 4.940 0 1 EJAF CCC(C)(C)c1ccc(OCc2nc3cc(OC)c(F)cc3[nH]2)cc1 587564272 HPSSFYVYAJFFFJ-UHFFFAOYSA-N 342.414 4.977 0 1 EJAF Cc1cccc(C)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601137 FAPKCFYJYJYBQN-KNQAVFIVSA-N 346.382 4.712 0 1 EJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1C1CCCCCC1 587603901 QBZQJZNDKUKMNI-WIYYLYMNSA-N 338.403 4.693 0 1 EJAF O=C(c1c(-c2cccc(F)c2)[nH]c2cccc(F)c12)C(F)(F)F 587633987 RVBSCRASMSOPMK-UHFFFAOYSA-N 325.236 4.858 0 1 EJAF Cc1[nH]c2c(C(=O)O)cccc2c1Cc1ccc(Br)cc1 587638744 OZARRFIIGFOMLQ-UHFFFAOYSA-N 344.208 4.528 0 1 EJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1cc(C)ccn1 587865861 MFGWPWYZFDRSIM-UHFFFAOYSA-N 347.340 4.660 0 1 EJAF C/C=C1/[C@H](O)C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C 1772576006 LMLMIVGTRCATIZ-MPTYSDICSA-N 331.544 4.534 0 1 EJAF O=c1oc2cc(N3CCCCC3)ccc2cc1-c1nc2ccccc2o1 1857600595 SGZYZCPHKMVULB-UHFFFAOYSA-N 346.386 4.592 0 1 EJAF Cc1cccc(CNCC2CCN(Cc3cccc(Cl)c3)CC2)c1 1857610061 OOEPLNALQGCYGJ-UHFFFAOYSA-N 342.914 4.650 0 1 EJAF CCc1nccc2c(Nc3ccc(F)c(C(F)(F)F)c3)c(N)oc12 1857650039 QHLAGKNDZROPNK-UHFFFAOYSA-N 339.292 4.874 0 1 EJAF c1ccc(-c2[nH]c3ccccc3c2[C@@H]2CC(c3cccnc3)=NN2)cc1 1857746573 YNZMKXIHZBMIJL-FQEVSTJZSA-N 338.414 4.669 0 1 EJAF CC(C)CC1=C(Cc2ccc(O)cc2)C(=O)OC1=Cc1ccccc1 2356757258 YUGFTSVFLSISPM-UHFFFAOYSA-N 334.415 4.875 0 1 EJAF O[C@H](c1ccc(Cl)c(F)c1)c1nc(-c2ccccc2Cl)c[nH]1 61907747 SXOPIFNFWLHRHT-OAHLLOKOSA-N 337.181 4.604 0 3 EJAF C[C@@H]1[C@@H](O)C[C@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1 3902379 BPCLELONGIWKCR-CITFOPHVSA-N 336.262 4.766 0 1 EJAF Cc1ccc2c(c1)ncc1c(O)n(-c3ccc(CC(C)C)s3)nc12 28227265 IFOKCAVOHLOWHS-UHFFFAOYSA-N 337.448 4.848 0 1 EJAF C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CC[C@H]3CCC(C)(C)N3C)[C@@H]12 28347068 GGJSWQALDWFCMN-ONDWCAEFSA-N 347.543 4.643 0 1 EJAF CCCOC(=O)[C@H](C)c1ccc2c(c1)SC[C@@H]1CCCC[C@@H]1C2=O 40499284 GKSPKJMGNMMELS-KBMXLJTQSA-N 346.492 4.838 0 1 EJAF Cc1ccc([C@@H]2CC3(N(C)C)CCNC2[C@H](c2ccc(C)cc2)C3)cc1 40936931 ZEKCXPIUKGKSPX-WOLZVPSQSA-N 348.534 4.627 0 1 EJAF COc1cccc2c1-c1[nH]nc(NCc3c(C)cccc3Cl)c1C2 45286843 OTJIXPWRDHJAJN-UHFFFAOYSA-N 339.826 4.563 0 1 EJAF COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@H]1S2 101017868 XDVKKPZOVYWLDP-NOZJJQNGSA-N 329.248 4.588 0 1 EJAF COc1cc(C(C)(C)C)ccc1[C@H]1COC(c2c(F)cccc2F)=N1 103287950 PFMHEQRODXSLQY-MRXNPFEDSA-N 345.389 4.789 0 1 EJAF CN[C@H]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[C@@H](c2ccccc2)C1 223181246 WHSFJJAVNLAHGJ-SIKLNZKXSA-N 347.506 4.710 0 1 EJAF Cc1cc(C)c2[nH]c(Cc3ccc(Br)c(C)c3)nc2c1 586977191 OLZKEFSCYRUGBK-UHFFFAOYSA-N 329.241 4.841 0 1 EJAF Cc1ccc2nc(CCNc3ccc(Br)cc3)[nH]c2c1C 586994928 DZLVVGVDLFIYTQ-UHFFFAOYSA-N 344.256 4.597 0 1 EJAF CC(C)(C)c1ccc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c2c1 587043330 KQZYPGBZBHTAHU-UHFFFAOYSA-N 337.448 4.572 0 1 EJAF Fc1cc(F)c2nc(-c3ccc(-c4ccc(Cl)nn4)cc3)[nH]c2c1 587085622 XCYJLYCXPVESAL-UHFFFAOYSA-N 342.736 4.619 0 1 EJAF CCCc1c(C(=O)c2coc3ccccc23)cnn1-c1ccccc1 587280639 OQWYDUKBSWRJFH-UHFFFAOYSA-N 330.387 4.802 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(CC/C=C/CCC(C)=O)CC2=O 587489700 PNNNQGXIUDFKOE-LYSGITKLSA-N 344.451 4.774 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1nccc3ccccc13)CC2=O 587491981 VLBYRFXRTAXLMW-LJQANCHMSA-N 333.387 4.599 0 1 EJAF CCC/C=C\[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815519 NGNIFOLZLUIISB-SSLBQGRJSA-N 326.253 4.694 0 1 EJAF C[C@@H]1CC[C@H]([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)C1 587819386 HQEVQWFSGBOSLP-ZEQKQHQNSA-N 326.253 4.600 0 1 EJAF COc1ccc(/C=C\Cc2nc3cc(Cl)cc(F)c3[nH]2)c(OC)c1 587929028 KFNVRSZCCGEVQW-ARJAWSKDSA-N 346.789 4.629 0 1 EJAF CC(C)CC[C@@H]1NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962957267 NAOVYWDSGYSBAN-INIZCTEOSA-N 341.417 4.834 0 1 EJAF C=CC1=C(C)[C@@H]2C[C@H](OC(C)=O)[C@H]3[C@@](C)(CCC[C@@]3(C)CO)[C@@H]2CC1 2356333925 XPBOSVHDPKPTRS-NALHQMNBSA-N 346.511 4.656 0 1 EJAF CC(=O)O[C@@H]1C[C@]2(C)CC[C@]3(C)CC(=O)[C@]4(C)C[C@@H]4[C@@H]3[C@H]2[C@@H]1C(C)C 2356381670 VAKZLPFJGPSCJW-UEJSVRJISA-N 346.511 4.632 0 1 EJAF COC(=O)C[C@H](C)CC[C@@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@@]12C 2356587230 CRTWDPYMPNVZDD-OCQZMCQHSA-N 336.516 4.737 0 1 EJAF COc1cc(C=CC(C)=CC=CC=Cc2cccnc2)oc(=O)c1C 2356712601 IJOSQPCSTPSGHH-UHFFFAOYSA-N 335.403 4.581 0 1 EJAF COc1ccccc1[C@@H](CC(=O)c1ccccc1)C(=O)c1ccccc1 95568966 REDMKBQPUJJWFQ-HXUWFJFHSA-N 344.410 4.935 0 3 EJAF Cc1cc(C)cc(NC(=O)O[C@H]2C[C@H]3C[C@H]2[C@H]2CCCCN2[C@H]3C)c1 263590705 JOVLQQGADSQTHI-ZRSLWSEBSA-N 342.483 4.503 0 3 EJAF C[C@H]1CCSC(N(C(=O)N(C)c2ccccc2)c2ccccc2)=N1 1629747 SXXAUDGOZGWCAA-HNNXBMFYSA-N 339.464 4.631 0 1 EJAF CC(C)(C)c1cc(NC(=O)NC2CCCCC2)n(-c2ccccc2)n1 13474643 PGSYDZKLIPHTQE-UHFFFAOYSA-N 340.471 4.624 0 1 EJAF CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2ccc(C)cn12 13765515 AAZZTGRXUBEUER-UHFFFAOYSA-N 349.478 4.501 0 1 EJAF O[C@H](CCCN1CCC(Cc2ccccc2)CC1)c1ccc(F)cc1 13904242 CXYXHYOECWGCQT-JOCHJYFZSA-N 341.470 4.594 0 1 EJAF CNCC[C@H](Oc1cccc2ccsc12)c1cccc(OC)c1 28384470 GPEVTWQCDFACRN-KRWDZBQOSA-N 327.449 4.640 0 1 EJAF C[C@H](O)CCCCCCCCCCCC[C@H]1CC[C@H](O)[C@@H](C)N1 84153833 POUWXWGBWYDTMW-YRPNKDGESA-N 327.553 4.550 0 1 EJAF biogenic,in-vitro CCN(CC)CC[C@H](c1ccc(Cl)c(Cl)c1)N1CCCC1 148960643 NYBUFVNFJIAWTL-QGZVFWFLSA-N 329.315 4.862 0 1 EJAF C1=C(c2cnc3ccccc3c2)C[C@@H]2C[C@@H]1N(Cc1ccccc1)C2 195395215 MRDJPLTWNMBIIG-GCJKJVERSA-N 326.443 4.913 0 1 EJAF CC(=O)c1ccc(-c2cccc(-c3nc4c(C)nccc4[nH]3)c2)cc1 586879483 GHPBPKIMSSPVLK-UHFFFAOYSA-N 327.387 4.803 0 1 EJAF COc1cc2nc(-c3cccc(-c4ccc(O)cc4)c3)[nH]c2cc1C 586898223 NDERUFUASLKTAA-UHFFFAOYSA-N 330.387 4.920 0 1 EJAF COc1ccc2nc(-c3nc4cc(F)c(Cl)cc4[nH]3)sc2c1 587034505 GVYPZNUUADTRDS-UHFFFAOYSA-N 333.775 4.641 0 1 EJAF Fc1ccc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)cc1F 587144839 CUBJJDVJSRLJIQ-UHFFFAOYSA-N 345.093 4.549 0 1 EJAF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2cc(Cl)c(F)cc2[nH]1 587151827 UIAWDZYBWMLKCW-SSDOTTSWSA-N 326.705 4.774 0 1 EJAF Nc1cc(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)c2ccccc2c1 587252158 RXVODKITWUCTIY-UHFFFAOYSA-N 329.737 4.897 0 1 EJAF O=C(c1ccc(-c2ncccn2)cc1)c1coc2ccc(Cl)cc12 587278474 ODLBGYZLQWYGBQ-UHFFFAOYSA-N 334.762 4.774 0 1 EJAF O=C(Nc1ccc([C@@H](O)c2ccccc2)cc1)c1cc2ccccc2[nH]1 653850209 YHPXMHDIUBYUFT-NRFANRHFSA-N 342.398 4.502 0 1 EJAF Cc1c(F)ccc2c1[C@@](CC(F)(F)F)(c1ccc(F)cc1)NCC2 962296798 HKKQELCGWAFZSI-QGZVFWFLSA-N 341.323 4.615 0 1 EJAF CC(C)[C@@]1(c2ccc(F)cc2)c2ccc(F)cc2C[C@@H]2CCCN21 963092544 KVWZCXQFBPDERV-PZJWPPBQSA-N 327.418 4.885 0 1 EJAF C[C@]1(O)C[C@@]23CC[C@H]1C[C@]2(C)[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1CC3 2356725027 GWYVTGCQCDQIFZ-ODDFEKQZSA-N 334.500 4.625 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2c1cc[nH]n1 13765674 NRHKVTYEWPUDKS-CSOYKPOESA-N 338.495 4.727 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2c1ccno1 13765676 BEWBCNZJNFKJKJ-CSOYKPOESA-N 339.479 4.992 0 1 EJAF Oc1c(Cl)cc(Cl)cc1-c1n[nH]c(-c2ccc(Cl)cc2)n1 29563222 JRDFYKFOJOOTLZ-UHFFFAOYSA-N 340.597 4.805 0 1 EJAF CC1(C)C[C@@](CCNc2cccc(O)c2)(c2ccccc2)CCO1 72141370 SLTAGALKZAWBTD-NRFANRHFSA-N 325.452 4.721 0 1 EJAF Cc1nc(-c2cnc(N(C)CC(C)C)nc2-c2ccco2)sc1C 82165465 SIHACQWXAYEXCB-UHFFFAOYSA-N 342.468 4.569 0 1 EJAF COC(=O)c1cc2c(o1)c1ccccc1n2Cc1ccccc1Cl 96917738 SCAQWHIIBYKXPE-UHFFFAOYSA-N 339.778 4.876 0 1 EJAF c1ccc(CCN[C@H]2CC[C@H](Nc3cccc4cnccc34)CC2)cc1 101079716 IALIUHKRIFAJDB-OYRHEFFESA-N 345.490 4.790 0 1 EJAF CC(C)C[C@H](C)c1sccc1NC(=O)c1cn(C)nc1Cl 103197697 OJOFAOYBWLTJET-JTQLQIEISA-N 325.865 4.537 0 1 EJAF Cc1c(-c2nc3c(Cl)cc(Cl)cc3[nH]2)oc2c1[C@H](O)CCC2 586905380 NHEOYOXCFFNHAN-LLVKDONJSA-N 337.206 4.808 0 1 EJAF Cc1ccc(SCc2nc3cc4c(cc3[nH]2)OCCCO4)c(C)c1 586965163 SJEFYOPRTLREOG-UHFFFAOYSA-N 340.448 4.633 0 1 EJAF CC1(C)[C@@H]2Cc3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)[C@H]1C2 586989841 FYXLLZHVCLEXFM-IAQYHMDHSA-N 341.410 4.838 0 1 EJAF CC(C)[C@@H]1CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587352126 IIAUYQMGDBYHKC-DSKINZAPSA-N 340.394 4.695 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(C)c(Cl)cc1F)O2 587382475 RTNOSGRNNFIGGK-GOSISDBHSA-N 333.790 4.559 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(C)c(Cl)cc1F)O2 587382476 RTNOSGRNNFIGGK-SFHVURJKSA-N 333.790 4.559 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc3ncsc13)CC2=O 587493350 FDXVMDUDXFHDJJ-QGZVFWFLSA-N 339.416 4.661 0 1 EJAF C[C@@H]1Cc2cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)ccc2N1C 587516896 GBRQOVITWVFNLV-PEBXRYMYSA-N 347.458 4.653 0 1 EJAF CC[C@@H]1CCC[C@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587600386 ABOCKCSSSPJLJL-CFCCAZDESA-N 338.403 4.693 0 1 EJAF CCC(CC)C[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604035 UDTUUPGYKAZIMI-MSOLQXFVSA-N 326.392 4.549 0 1 EJAF COc1ccc2c(c1)CCC=C2Cc1nc2ccc3ncccc3c2[nH]1 587935950 WZIDBCRZTLPJSA-UHFFFAOYSA-N 341.414 4.692 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1cc(-c2ccccc2)[nH]n1 963235437 WMAICIYBYCTVAH-OPAMFIHVSA-N 331.463 4.823 0 1 EJAF O=C(O)c1cc(F)cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1 1772647961 NZXBWQOXSXYOCU-UHFFFAOYSA-N 332.334 4.734 0 1 EJAF CCOc1ccc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)cc1 1857555652 FCJRZXQCWWCDOU-YRNVUSSQSA-N 333.387 4.729 0 1 EJAF COc1cc(O)cc(/C=C/c2ccccc2O)c1Cc1ccc(O)cc1 14504157 FDXQWJHTVRSFQK-CMDGGOBGSA-N 348.398 4.573 0 1 EJAF CCCOC(=O)[C@H](C)c1ccc2c(c1)SC[C@H]1CCCC[C@H]1C2=O 27560925 GKSPKJMGNMMELS-FVQBIDKESA-N 346.492 4.838 0 1 EJAF CC1(C)CCC[C@@H]2c3cc4c(C(F)(F)F)cc(=O)[nH]c4cc3N[C@@H]21 27854781 NAVDQABRJNDCJC-ABKXIKBNSA-N 336.357 4.635 0 1 EJAF CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(C)cc3)ccc2n1 36351835 KQOAPZLBNOPQFR-FMIVXFBMSA-N 345.446 4.730 0 1 EJAF CC(=O)Nc1sc2cnccc2c1-c1nc2ccccc2s1 36381544 QPAHBLHUQFUXIC-UHFFFAOYSA-N 325.418 4.531 0 1 EJAF Cc1ccc2nc(NC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)[nH]c2c1 299840147 URTGDFMEUDXHIV-HNNXBMFYSA-N 335.451 4.812 0 1 EJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3cccc(Br)c3[nH]2)c1 587163061 ZRBIPBCNCDETFL-RYUDHWBXSA-N 331.188 4.736 0 1 EJAF Cc1cc(Br)c2[nH]c([C@H](C)Oc3ccc(F)cc3)nc2c1 587168657 KJDBXPIHYOGKFC-JTQLQIEISA-N 349.203 4.913 0 1 EJAF O=C(c1ccc2nc(Cl)c(Cl)nc2c1)c1coc2ccccc12 587281122 XFUMHDZYXTUTNJ-UHFFFAOYSA-N 343.169 4.914 0 1 EJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@@H](OC)C3)c1 587365110 HWXYINHKWJXWBX-KRWDZBQOSA-N 331.371 4.900 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(CC/C=C\CCC(C)=O)CC2=O 587489704 PNNNQGXIUDFKOE-RMUOZIPVSA-N 344.451 4.774 0 1 EJAF CC(C)=C[C@H]1[C@@H](C(=O)n2nc3cc2Oc2ccc(F)cc2-3)C1(C)C 587874504 DMQAKUMEPHMIDK-GUYCJALGSA-N 326.371 4.674 0 1 EJAF COc1cc(C2(c3nc4cc(Cl)nc(Cl)c4[nH]3)CC2)ccc1C 587926886 LHFTZYXMMZBENM-UHFFFAOYSA-N 348.233 4.662 0 1 EJAF FC(F)(F)Oc1cc(Br)c2[nH]c(C=C3CCC3)nc2c1 587965771 XHBOZAOMFOJSDJ-UHFFFAOYSA-N 347.134 4.791 0 1 EJAF CC(C)c1ccc(/C=C2\C=C(CCc3nn[nH]n3)c3ccccc32)cc1 1857588159 OGRLXVQRHGILRZ-CPNJWEJPSA-N 342.446 4.894 0 1 EJAF CC[C@H](Nc1ccc2c(c1)N(C1CC1)[C@H](C)C(=O)N2C)c1ccccc1 1857750043 VHGHETCHQBYUOQ-BEFAXECRSA-N 349.478 4.584 0 1 EJAF CC(C)(O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356588424 UHXRYTHQMYOBFF-UYHHXTEUSA-N 330.512 4.617 0 1 EJAF CN1[C@H]2CCC[C@@H]1[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 13643570 JBONEHVIUFEJGP-ZCNNSNEGSA-N 343.417 4.696 0 1 EJAF CCCCCCOC[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O 26394780 LFIVXSJETLCCML-OZNOAJPFSA-N 338.488 4.578 0 1 EJAF C[C@@H](c1ncccc1F)c1c(CCN(C)C)sc2ccccc12 35906132 GETROLYXSDDSDH-CYBMUJFWSA-N 328.456 4.691 0 1 EJAF COc1cccc(-c2ccc3ncnc(NCc4ccoc4)c3c2)c1 45316404 COWURICQZWYHPP-UHFFFAOYSA-N 331.375 4.511 0 1 EJAF CNc1ccc(-c2cn3c(n2)sc2cc(OCCF)ccc23)cc1 72316838 WWPSVHYBUBUUFS-UHFFFAOYSA-N 341.411 4.606 0 1 EJAF O=C(O)CCC/C=C\C[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1CSc1ccccc1 169344359 YCXQNGMXTLSCRF-VXLAQKENSA-N 346.492 4.774 0 1 EJAF Cc1ccc2nc(-c3cc4ccc(Br)cn4c3)[nH]c2c1 587006348 LGBUEJCWZZCEAJ-UHFFFAOYSA-N 326.197 4.554 0 1 EJAF COc1cc2c3c(c1)O[C@]1(CCCC[C@H]1Cc1ccccc1)[C@@H](C2)C3=O 587447175 MQKHWDIKNNAREN-LTMIRXACSA-N 348.442 4.614 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2CC1(C)C 587485519 VQUVUSHYBYORAX-JOCHJYFZSA-N 336.431 4.788 0 1 EJAF CC(=O)c1c(C(F)(F)Br)[nH]c2cc(Cl)c(F)cc12 587629203 YKAMSKBHWNJRQX-UHFFFAOYSA-N 340.526 4.607 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C2=CC=CC=CC2)N1 587818861 GBDPWLGYIXEKNI-PIGZYNQJSA-N 334.232 4.606 0 1 EJAF Cc1ccsc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587843249 HSHPWMBMHBWLCX-YMTOWFKASA-N 340.261 4.582 0 1 EJAF COc1ccc(-c2cccc(-c3nc4ccc(Cl)nc4[nH]3)c2)cc1 587935465 LOVZXDLSCLTJOJ-UHFFFAOYSA-N 335.794 4.954 0 1 EJAF CCCCC(CCCC)[C@@]1(C)NCCc2ccc(C(=O)N(C)C)cc21 962931453 NNVOZNUQVCZTBG-JOCHJYFZSA-N 344.543 4.746 0 1 EJAF CC1(C)C(=O)Nc2ccc(OCc3ccc(Cl)c(Cl)c3)cc21 1857559308 WUUSSZMOERDTTO-UHFFFAOYSA-N 336.218 4.802 0 1 EJAF Oc1cccc(Cl)c1-c1cncn1Cc1cc2cc(F)ccc2[nH]1 1857760810 TXHSBJADEHBGOG-UHFFFAOYSA-N 341.773 4.578 0 1 EJAF CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1 2356456734 OWRKWFAIPXJPJE-NTNVJIBLSA-N 329.528 4.742 0 1 EJAF O=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1ccco1 61968959 SYCOCXNZOODZMP-UHFFFAOYSA-N 329.355 4.852 0 3 EJAF CN1CCC(c2cc(-c3ccncc3)c(-c3cccc(F)c3)[nH]2)CC1 28471570 OQSUGSRHOXSGOO-UHFFFAOYSA-N 335.426 4.692 0 1 EJAF O=c1[nH]c(-c2ccc(Cl)c(Cl)c2)cn1-c1ccc(Cl)cc1 29038187 XTFZRCJHKGRWTN-UHFFFAOYSA-N 339.609 4.793 0 1 EJAF COc1ccc(-c2nc(Cn3cc(C)nc3-c3ccccc3)co2)cc1 72184883 OAZADZWYVXIDRF-UHFFFAOYSA-N 345.402 4.570 0 1 EJAF CN(Cc1ccccc1)c1cc(Oc2ccccc2Cl)ncn1 82067486 ATHXGDKYTJAXEJ-UHFFFAOYSA-N 325.799 4.559 0 1 EJAF CC[C@@H](C1CC1)n1c(=O)c(C)nc2c(-c3ccc(C)cc3C)ccnc21 84688047 YAEWFYUWTRVDFK-IBGZPJMESA-N 347.462 4.745 0 1 EJAF CSc1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1 95560332 OBOUCTXQOUJMMJ-UHFFFAOYSA-N 345.423 4.872 0 1 EJAF CO[C@]1(C)C[C@@]23CC[C@H]4[C@@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 100779923 VYVVNCBNYVCVGC-GYYLUEGMSA-N 334.500 4.889 0 1 EJAF endogenous,in-man CC1(C)C=C(/C=C/C2=CC(C)(C)N([O])C(C)(C)C2)CC(C)(C)N1[O] 102931215 JYNYPLGGXKBOQL-MDZDMXLPSA-N 332.488 4.612 0 1 EJAF COc1ccc2c(c1)C(=O)[C@H](c1ccc(Oc3ccccc3)cc1)CO2 103231163 LRGCREBDJRGHSJ-FQEVSTJZSA-N 346.382 4.846 0 1 EJAF c1ccc(-c2nc3ccc(-n4cnnc4-c4ccccc4)cc3o2)cc1 103289224 UMUMYWDYAGYJBI-UHFFFAOYSA-N 338.370 4.743 0 1 EJAF C[C@H](C(=O)Nc1ccc([C@@H]2CCCNC2)cc1)c1cccc(Cl)c1 117728119 LRXIKLKVAKSVPP-WMLDXEAASA-N 342.870 4.549 0 1 EJAF Fc1cc(F)c2[nH]c(-c3csc(-c4ncccc4Cl)n3)nc2c1 587016944 FLLUUPWKDYEZIT-UHFFFAOYSA-N 348.765 4.680 0 1 EJAF C/C(=C\c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)NC1CC1 587104916 XCHOGSJCZALKPX-ACCUITESSA-N 326.399 4.559 0 1 EJAF Cn1cc(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)c(C(F)(F)F)c1 587113681 WUGNZUBBYLDBCL-UHFFFAOYSA-N 335.663 4.519 0 1 EJAF COc1ccc2nc(-c3ccccc3-c3ccc(F)c(F)c3)[nH]c2n1 587145554 MHWHUZOFFKRALJ-UHFFFAOYSA-N 337.329 4.579 0 1 EJAF Fc1ccc(-c2ccsc2-c2nc3ncnc(Cl)c3[nH]2)cc1 587163085 GQIDYTXPXYNEDP-UHFFFAOYSA-N 330.775 4.541 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(C(F)(F)F)c(C)c1)O2 587381094 FNTUPAMADBXCPH-GOSISDBHSA-N 349.352 4.785 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1cc4cc(C)c(C)cc4o1)[C@@H](C2)C3=O 587457141 ZQFBLKBCPCXGAM-YCRPNKLZSA-N 334.371 4.547 0 1 EJAF O=C1C[C@H](c2ncccc2C(F)(F)F)Oc2c1ccc1c2CCCC1 587503930 DHSDHWNEPIMDDP-MRXNPFEDSA-N 347.336 4.686 0 1 EJAF COc1ccc(CCCc2nc3cc(Cl)cc(F)c3[nH]2)cc1OC 587925286 LCNVVYKAQWNYGF-UHFFFAOYSA-N 348.805 4.548 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(C)cc2F)N1 962962548 WDEWTOMYKIGXNT-FKIZINRSSA-N 326.390 4.768 0 1 EJAF C[C@@H]1C[C@H](C(=O)Nc2nc3ccc(N(C)C)cc3s2)CC(C)(C)C1 1857765645 BRCAHPHDWIEXSJ-OLZOCXBDSA-N 345.512 4.763 0 1 EJAF COC(=O)c1ccc(-c2ncc(-c3cccc4ccccc34)o2)cc1 985509 IMOHJBZOUCHWQG-UHFFFAOYSA-N 329.355 4.948 0 3 EJAF aggregator N=C(N)c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1F 25911 NKADRYHVDUCFQU-UHFFFAOYSA-N 345.377 4.631 0 1 EJAF COc1cc2ccc1Oc1cc(ccc1OC)CC[C@@H](O)CCCC2 15251132 YYFQVTMYGIIENR-KRWDZBQOSA-N 342.435 4.516 0 1 EJAF biogenic C[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)Nc1ccncc1 26942961 PMSIXJNBLBJFJA-WQYAFRAASA-N 340.426 4.563 0 1 EJAF O=C(O)CCCCCCCCCCCNC(=O)c1ccccc1F 27108877 QHKVSPLWHDULRL-UHFFFAOYSA-N 337.435 4.541 0 1 EJAF COc1ccc(CN[C@@H](c2ccc(Cl)cc2)c2cccnc2)cc1 72185075 ZLHQYVFKLRJFQE-FQEVSTJZSA-N 338.838 4.623 0 1 EJAF CC[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1 73196658 VLTJZASCJJSTAY-GOSISDBHSA-N 344.418 4.894 0 1 EJAF COc1ccc2c(c1)C(c1sc3ccccc3c1Cl)=NCC2 144737787 LQCOZGLGMUPVRO-UHFFFAOYSA-N 327.836 4.957 0 1 EJAF CC(C)(CO)Oc1ccc2c(c1)CCc1c-2ccc2c1CCC2(C)C 164128829 JGFSRXCNHBJVGD-UHFFFAOYSA-N 336.475 4.826 0 1 EJAF CCN(C[Si](C)(C)c1ccc(C(F)(F)F)cc1)c1ccccc1 195384850 FBSNCUCFFNSMJV-UHFFFAOYSA-N 337.461 4.687 0 1 EJAF Clc1cc(Cl)c2[nH]c(C3(c4cccc(Cl)n4)CC3)nc2c1 587084423 MDARPXHLDYYMLA-UHFFFAOYSA-N 338.625 4.998 0 1 EJAF Cc1cncc2nc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)[nH]c12 587095226 SEEPNZWWMCOHRC-UHFFFAOYSA-N 345.246 4.971 0 1 EJAF C[C@@H](c1ccc(N(C)C)cc1)c1nc2cc(Cl)c(F)c(F)c2[nH]1 587196382 UGSAQBLFGZDZKK-VIFPVBQESA-N 335.785 4.712 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(-c3cnn(C)c3C)c(C(=O)C(F)F)c2c1 587641920 KSCCMIWXKVQUFS-SNVBAGLBSA-N 345.393 4.838 0 1 EJAF C[C@H]1C[C@@H](C)C[C@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587817979 OABOKGALOZMJDV-UZTWBRENSA-N 340.280 4.774 0 1 EJAF Fc1cccc2c1[C@@H](c1ccccc1N1CCCC1)N1CCC[C@@H]1C2 963101503 CMGGWFPRYRVUHH-VGOFRKELSA-N 336.454 4.536 0 1 EJAF Cc1ccc(-c2cc([C@H]3c4c(F)cccc4C[C@@H]4CCCN43)on2)cc1 963113198 SHEPNYBLZWHJEU-JTSKRJEESA-N 348.421 4.899 0 1 EJAF CC1(C)CCC(=O)[C@H]([C@H]2NCCc3c(Cl)cc(Cl)cc32)C1 963119495 GXGCQBLKRDTRFO-CJNGLKHVSA-N 326.267 4.576 0 1 EJAF Clc1ccccc1-c1nc2c(NCCc3ccccc3)nccc2[nH]1 74386666 AEQKHPVFHXZACH-UHFFFAOYSA-N 348.837 4.933 0 3 EJAF CN(C)CCC[C@H]1c2ccccc2Sc2ccc(Cl)cc2[C@@H]1O 347705 XBNLEWFFGFWJLC-HNAYVOBHSA-N 347.911 4.964 0 1 EJAF COc1cccc2ccc3c(c12)C(=O)O[C@@]31CCc2c(C)cccc21 5813391 PNRYXVWKRFIQCX-JOCHJYFZSA-N 330.383 4.517 0 1 EJAF O=C(O)CCCCCC/C=C\C[C@H]1O[C@H]1CCCCCCCCO 13587463 QNZRZXBHEQBKPZ-FZWSFRSISA-N 340.504 4.848 0 1 EJAF Cc1ccccc1C(=O)Nc1cc(-c2ccccc2)sc1C(=O)O 13589568 UGTLALRQEQIXGB-UHFFFAOYSA-N 337.400 4.674 0 1 EJAF CCCC[C@H]1CN(c2ccc(Cl)c(C(F)(F)F)c2)CC[C@@H]1N 28821811 ONVTUIYGLSRBSW-NHYWBVRUSA-N 334.813 4.703 0 1 EJAF CC[C@@H]1N=C(S)N(Nc2cccc(Cl)c2)[C@@H]1c1ccccc1 29323088 YDHOPXRUPYITGA-JKSUJKDBSA-N 331.872 4.788 0 1 EJAF CC[C@H]1N=C(S)N(Nc2cccc(Cl)c2)[C@@H]1c1ccccc1 29323093 YDHOPXRUPYITGA-HZPDHXFCSA-N 331.872 4.788 0 1 EJAF O=C(O)CCCCCCCCC/C=C\CCCC[C@H]1O[C@H]1CCO 72108611 ROHHTYSHCLNUCR-FHLMBLHRSA-N 340.504 4.848 0 1 EJAF Cc1cc(O[C@@H](Cc2ccccc2)C(=O)O)ccc1-c1ccccc1 95594009 RKLOUUBHZRRTMP-NRFANRHFSA-N 332.399 4.737 0 1 EJAF c1cc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)cc(C2CC2)c1 114334085 ZOHRKOKZKGNCNH-OAQYLSRUSA-N 343.474 4.799 0 1 EJAF COc1c2c(c(COC(=O)C(C)C)c3c(C)coc13)[C@@H](C)CCC2 238732646 UDAIPOGMXJGGDN-LBPRGKRZSA-N 330.424 4.889 0 1 EJAF Cc1c(Cl)ccc2nc(-c3cc(Br)cc(C=O)c3)[nH]c12 586982208 IKFOTYUAUWISHU-UHFFFAOYSA-N 349.615 4.767 0 1 EJAF Clc1cc2nc(CNc3ccccc3Cl)[nH]c2c(Cl)n1 587061658 HFLIKWBKDOGTMB-UHFFFAOYSA-N 327.602 4.530 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc(Cl)cc(OC)c1)CC2=O 587460834 IRLCTGQXCLCONS-SFHVURJKSA-N 346.810 4.713 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](CCCOc1ccccc1)CC2=O 587485362 VQTDZCLKYSUKRR-MRXNPFEDSA-N 340.419 4.538 0 1 EJAF O=C1C[C@H](c2cnn(C3CCCC3)c2)Oc2c1ccc1c2CCCC1 587516691 DRHLUODLKWODNX-HXUWFJFHSA-N 336.435 4.584 0 1 EJAF Cc1ccc(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1F 587658883 UKNBYZBPUYQWHB-UHFFFAOYSA-N 348.352 4.639 0 1 EJAF COc1ccccc1-c1ccc(-c2nc3cnc(Cl)cc3[nH]2)cc1 587931518 JXFCTUVWXCINAN-UHFFFAOYSA-N 335.794 4.954 0 1 EJAF C[C@]1(c2ccncc2Cl)c2ccsc2CCN1Cc1ccco1 962701793 DTPVQOBRCZBLOE-SFHVURJKSA-N 344.867 4.711 0 1 EJAF O=C(Nc1ccc2sc(-c3ccccc3)nc2c1)N1CCSC1 1772638338 PMIVKISSVQFWGD-UHFFFAOYSA-N 341.461 4.502 0 1 EJAF Fc1ccc2c(c1)CC[C@H](c1nnc(-c3ccccc3Cl)o1)O2 1911586714 RZGVZXLTXNCIJN-OAHLLOKOSA-N 330.746 4.595 0 1 EJAF CCO[C@H](c1ccc(O)cc1)[C@H](CC=Cc1ccc(O)cc1)COC 2356593590 OYQQRPCWFXPSTN-WIYYLYMNSA-N 342.435 4.542 0 1 EJAF C[C@H]1[C@@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)C[C@H]1O 3902377 BPCLELONGIWKCR-WAFHWIMBSA-N 336.262 4.766 0 1 EJAF O=C(NC1CCCCC1)c1ccc(Nc2ccc(Cl)cc2)nc1 6863352 KYQCZUCRRROXFL-UHFFFAOYSA-N 329.831 4.541 0 1 EJAF O=C(Nc1ccccc1C(=O)O)OC1c2ccccc2-c2ccccc21 13741289 DJUUYVBOYVVEBG-UHFFFAOYSA-N 345.354 4.703 0 1 EJAF CN(Cn1nc(-c2ccc3ccccc3n2)oc1=S)c1ccccc1 95594194 AQEIYJWEKUJFNJ-UHFFFAOYSA-N 348.431 4.515 0 1 EJAF Cc1ccc(-c2ccc(O[C@@H](Cc3ccccc3)C(=O)O)cc2)cc1 95594967 TYRVZFNSULCREZ-NRFANRHFSA-N 332.399 4.737 0 1 EJAF COc1ccc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c2c1 587151495 ZAUWZZADXZJQTI-HXUWFJFHSA-N 347.393 4.912 0 1 EJAF Fc1cc(Br)cc2c1Cc1c-2nc2cccc3c2c1CC3 587211988 AGVCNHALRIUPBY-UHFFFAOYSA-N 340.195 4.806 0 1 EJAF CCCc1ccc(-c2nc3cccc4c3c(c2CC(=O)O)CC4)cc1 587214939 GGHQDKGFFXSXFK-UHFFFAOYSA-N 331.415 4.580 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc3c(c1)CCC3)(C(C)(C)C)O2 587404224 VKDTUEWZBHAXGN-HSZRJFAPSA-N 349.474 4.973 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1c[nH]c3ccc(C)cc13)CC2=O 587480839 FPYUGADBQWYEJS-HXUWFJFHSA-N 335.403 4.841 0 1 EJAF Cc1cccc2c1NCC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587522421 FVUUYGNREFXQHS-JOCHJYFZSA-N 333.431 4.550 0 1 EJAF CSC[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587533294 RXRQHCVEQSJYFY-NRFANRHFSA-N 338.472 4.789 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](CC2CCCC2)N1 587817897 FHFQEDALFGJDOA-QMTHXVAHSA-N 326.253 4.744 0 1 EJAF Cc1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587817932 FPQRWZKDMSEGOP-VOJFVSQTSA-N 348.259 4.829 0 1 EJAF Cc1cc(C)n(C[C@H](C)c2nc(-c3cc(F)ccc3F)cs2)n1 587921742 WBEPOTJPDAVWCV-JTQLQIEISA-N 333.407 4.705 0 1 EJAF c1ccc(Oc2ccccc2Cc2nc3cc4cn[nH]c4cc3[nH]2)cc1 587950482 RCTSXAUAVIGLBF-UHFFFAOYSA-N 340.386 4.822 0 1 EJAF COc1c(C(C)C)cc2c(c1OC)[C@@]1(CO)CCCC(C)(C)[C@H]1CC2 685935782 AMUGBOYFFMANGK-VGOFRKELSA-N 346.511 4.830 0 1 EJAF biogenic,in-vitro CC(C)C(=O)C[C@]1(C(C)C)NCCc2c(Cl)cc(Cl)cc21 963124541 QXHINKXLKKGSCA-QGZVFWFLSA-N 328.283 4.606 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1cnc(C(F)(F)F)nc1C 963233670 UVIXRUFZXRCNPJ-SJCJKPOMSA-N 349.400 4.550 0 1 EJAF CO[C@H]1Cc2ccccc2C2(CCC(NCC3CCCCC3)CC2)O1 1857547028 QANFZJPWWAIUST-NJEKYYFSSA-N 343.511 4.540 0 1 EJAF C[C@H](CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@H](C(=O)O)CCC[C@@H]21)CC(=O)O 2356368734 NDZGOTBFXVTQGP-RXLILWNASA-N 338.488 4.821 0 1 EJAF CC[C@H](C)C[C@H](C)C=CCC[C@H](O)[C@@H](Cc1ccc(O)cc1)N(C)C 2356414475 KUPOHNLIXOKKCF-KKXYHZGYSA-N 347.543 4.635 0 1 EJAF Cc1ccc(C)c([C@H](O)c2nc(-c3ccc4ccccc4c3)c[nH]2)c1 61897298 QUCJLBLDKFPROA-NRFANRHFSA-N 328.415 4.928 0 3 EJAF COc1c(O)c(C(C)C)cc2c1C[C@@]1(O)CCCC(C)(C)[C@H]1CC2 14515207 CITPLPFXKJWKOQ-UTKZUKDTSA-N 332.484 4.570 0 1 EJAF biogenic COc1ccc([C@H]2CC[C@@H](OCCCc3ccccc3)O2)cc1OC 29253765 GJQKOZCINDLPAN-NQIIRXRSSA-N 342.435 4.531 0 1 EJAF O=c1cc(-c2ccc(OCc3ccccc3)cc2)oc2cc(O)ccc12 40938760 PTZPFGQNUCXMPY-UHFFFAOYSA-N 344.366 4.745 0 1 EJAF CN(C)c1cc(N)c2cc(-c3ccccc3)c(-c3ccccc3)nc2n1 42922003 ZGOLOWQLZGXIDZ-UHFFFAOYSA-N 340.430 4.612 0 1 EJAF CCCCC(CCCC)N1N=C(c2ccc(CC)cc2)OCC1=O 45495109 KZFGKUKDDYOWLB-UHFFFAOYSA-N 330.472 4.518 0 1 EJAF CN(C)c1ccc(NC(=O)c2sc3sccc3c2Cl)cc1 103231102 NCANUPBGLHWYQJ-UHFFFAOYSA-N 336.869 4.935 0 1 EJAF Oc1ccc(-c2ccc3c(/C=C/c4ccccc4)n[nH]c3c2)cc1O 167157500 RSQWXQATLHCXOO-UXBLZVDNSA-N 328.371 4.812 0 1 EJAF CC/C(C)=C/C(=O)O[C@@H]1c2c(C)coc2C[C@@]2(O)CCC[C@H](C)[C@@]12C 238758051 NWHCWVQWNGWGCK-AYYDUDCOSA-N 346.467 4.642 0 1 EJAF Fc1cc(Br)cc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12 586883482 KISWFIAPFQZROS-RVOMIOKESA-N 349.247 4.932 0 1 EJAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2ccc(Cl)c(C)c2[nH]1 586962378 DQJFFBIIVWSQSV-LBPRGKRZSA-N 348.859 4.572 0 1 EJAF C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4ncccc4[nH]3)c21 587030859 LMDHIBGXJQACMM-LBPRGKRZSA-N 334.448 4.917 0 1 EJAF CC(=O)c1ccc(-c2cc(-c3nc4cc(F)cnc4[nH]3)ccc2F)cc1 587139333 GTCXIURGQTYEEQ-UHFFFAOYSA-N 349.340 4.773 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CC3(CCCC3)C2)N1 587817409 KZECURYOXHWNBG-LLVKDONJSA-N 338.264 4.672 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](CC2CCCC2)N1 587817898 FHFQEDALFGJDOA-YGRLFVJLSA-N 326.253 4.744 0 1 EJAF Cc1ccccc1-c1ccc(Cc2nc3cccc(C(=O)O)c3[nH]2)cc1 587960309 YYTZZYOXDVWIKL-UHFFFAOYSA-N 342.398 4.827 0 1 EJAF CC[C@]1(CCCCCCC(=O)O)c2ccc(F)cc2C[C@@H]2CCCN21 963094519 CCMNLPCYEHRZBJ-RXVVDRJESA-N 347.474 4.877 0 1 EJAF CCCCCC[C@@H](O)C/C=C\CCCCCCCc1n[nH]c(=N)o1 1857758192 GWELYLDITJRWQX-QJWNTBNXSA-N 337.508 4.643 0 1 EJAF C[C@@H]1C(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@](O)(CCc2ccoc2)[C@@H]1C 2356426959 LREPCASRVXGPSK-BXNWQMNHSA-N 332.484 4.631 0 1 EJAF CC(C)Cc1cc2c(cc1O)CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 5732408 NFBYXABUAHVOLX-NDUFAUORSA-N 328.496 4.808 0 1 EJAF c1ccc(CCN2CCC(c3cc(-c4cccs4)[nH]n3)CC2)cc1 13763834 RQRBGNHBNQYSEI-UHFFFAOYSA-N 337.492 4.560 0 1 EJAF CC(C)(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@H]1c1ccccc1 28572723 UWUHIIATKSAGCH-LJQANCHMSA-N 341.401 4.978 0 1 EJAF Cc1c(OCc2ccc(CCCCF)cc2)oc2ccccc2c1=O 28710958 ZMUUOYKTWKQVAH-UHFFFAOYSA-N 340.394 4.973 0 1 EJAF FC1(F)CCN(c2ccc(-c3cccc(Cl)c3Cl)nn2)CC1 45340303 JLPIEEHZSKZBJT-UHFFFAOYSA-N 344.192 4.686 0 1 EJAF C[C@@H](c1ccc(F)cn1)c1c(CCN(C)C)sc2ccccc12 49069993 ZQADELCMZHYIPT-ZDUSSCGKSA-N 328.456 4.691 0 1 EJAF Oc1ccc2c(c1)Oc1[nH]c(=S)[nH]c(=S)c1[C@@H]2c1ccccc1 103290831 GCINPRREPDZSGF-CYBMUJFWSA-N 340.429 4.793 0 1 EJAF Cc1ccc2nccc(NCCNc3ccnc4ccc(C)cc34)c2c1 299839498 YKNISNOKAVDJNX-UHFFFAOYSA-N 342.446 4.924 0 1 EJAF Cc1cc(Cl)ccc1O[C@H](C)c1nc2c(F)cnc(Cl)c2[nH]1 587068068 XVMFIMQHGJHJIX-MRVPVSSYSA-N 340.185 4.852 0 1 EJAF COCC[C@@H]1CCc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587098555 ZXYDTFHWVINFIA-AWEZNQCLSA-N 343.426 4.821 0 1 EJAF FC(F)(F)c1cncc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1 587114948 AKCDDPXCCMCUKX-UHFFFAOYSA-N 331.219 4.663 0 1 EJAF Cc1cc(Br)c2nc(-c3ccc(CN=O)cc3)[nH]c2c1 587190872 UFYFDHWNUGXINZ-UHFFFAOYSA-N 330.185 4.567 0 1 EJAF C[C@]1(C2CCCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587357455 UHKDLGUKJMLYRH-PZJWPPBQSA-N 340.394 4.839 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C)c(Cl)c1Cl)O2 587375363 LNAZQQVKXVDNFG-AWEZNQCLSA-N 336.218 4.899 0 1 EJAF Cc1cc(Cl)cc2c(C(=O)c3ccco3)c(C(F)(F)F)[nH]c12 587623882 BGIWOGJOMHHXBK-UHFFFAOYSA-N 327.689 4.973 0 1 EJAF CCC(C)(C)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587814463 ZMLRIKWKFURZHD-QLJPJBMISA-N 328.269 4.774 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2CC[C@@H](C)C2)N1 587819385 HQEVQWFSGBOSLP-XPQXIITISA-N 326.253 4.600 0 1 EJAF Fc1ccccc1-n1cc(COc2ccc(-c3ccccc3)cc2)nn1 1857628538 NCLHXCJJGXAYKS-UHFFFAOYSA-N 345.377 4.652 0 1 EJAF Cc1ccc2c(c1O)[C@]1(C)CC[C@@H]3[C@](C)(CO)CCC[C@]3(C)[C@@H]1C2 2356657699 QLLVZMNPEACNBC-DQHPBMIUSA-N 328.496 4.729 0 1 EJAF COc1c(O)c(C(C)=O)c(OCc2ccccc2Cl)c2ccoc12 13682270 SZKNMFCBJRGPGJ-UHFFFAOYSA-N 346.766 4.582 0 1 EJAF O=C(c1ccc(Cl)cc1)N1CCCC(c2ccc(Cl)cc2)=N1 13744686 GNEMLJHVMXSODL-UHFFFAOYSA-N 333.218 4.634 0 1 EJAF CCOc1c(Cc2ccc(SC)cc2)c(C(F)(F)F)nn1CC 27306540 ISJRFZOCILJXGA-UHFFFAOYSA-N 344.402 4.633 0 1 EJAF CCC(CC)CN(Cc1ccccc1C(F)(F)F)C1CCNCC1 36093141 UZCRUMOKTIFCRO-UHFFFAOYSA-N 342.449 4.696 0 1 EJAF Cn1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccccc2)c2ccccc21 147322476 SYLACGJDRCHICX-IBGZPJMESA-N 337.419 4.786 0 1 EJAF COC(=O)C[C@@H](C)CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 238745825 GOECIRGMYVJNBS-ZHPHXZAZSA-N 338.532 4.959 0 1 EJAF Cc1nc(-c2ccccc2)sc1Cc1nc2c(Cl)ccnc2[nH]1 587011818 NVFDCUYMAXJJSG-UHFFFAOYSA-N 340.839 4.634 0 1 EJAF CC(C)[C@@H]1CC[C@@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587817119 IOIUDUDQRXPZQJ-QFSBIZTOSA-N 340.280 4.774 0 1 EJAF C[C@H]1C[C@H](C)CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587822814 MNBUUKUFANMPMS-DRAKQNMHSA-N 340.280 4.774 0 1 EJAF COc1c(C)cc(O)n1CCOc1cc(C)c(Cl)cc1C(C)C 587943215 QONYWPXOEYPWJI-UHFFFAOYSA-N 337.847 4.675 0 1 EJAF CSc1nn2cc(-c3cc4cc(Cl)c(C)cc4o3)nc2s1 653754879 DSIOWEZUIYXKDB-UHFFFAOYSA-N 335.841 4.888 0 1 EJAF CC1=C[C@H](CN(C)C)[C@@H](C(C)C)C[C@@H]1Cc1nc2cccc(C)c2[nH]1 2356286675 LHJLBECWATUPIX-GUDVDZBRSA-N 339.527 4.830 0 1 EJAF CCC(C)=CC(=O)O[C@@H]1CC[C@](C)(O)[C@H]2C=C(C(C)C)CC[C@@]21C 2356429661 DHKYJMITSSUPNB-YHELAOLJSA-N 334.500 4.798 0 1 EJAF CC(C)=CCC[C@]1(C)Oc2ccc(O)cc2[C@H]2C=C(CO)CC[C@H]21 2356861504 UJTDASRXAPQCNE-QFUCXCTJSA-N 328.452 4.702 0 1 EJAF Cc1cccc(C)c1[C@@H](O)c1nc(-c2cccc(C(F)(F)F)c2)c[nH]1 61897495 DXUIDLRPXMXJSJ-QGZVFWFLSA-N 346.352 4.794 0 3 EJAF COc1ccc2c(c1)nc1n2[C@@H](c2c(F)cccc2Cl)SC1 13161702 FYHTYCWPRDGVDK-MRXNPFEDSA-N 334.803 4.631 0 1 EJAF COc1cc2c(cc1C(C)C)CC=C1C(C)(C)CCC[C@]12C(=O)O 14442255 GHWYBNMQXBDDDB-OAQYLSRUSA-N 328.452 4.834 0 1 EJAF biogenic CCCC1(CCC)CC(=O)[C@@H]([C@H](c2ccccc2)C2CC2)C(=O)O1 18178623 CQBGIKJIJROBAW-MOPGFXCFSA-N 328.452 4.651 0 1 EJAF O=C(Cn1cnc2ccccc21)N1c2ccccc2Oc2ccccc21 28643429 STMUGXAFRJLBIS-UHFFFAOYSA-N 341.370 4.507 0 1 EJAF Brc1ccc(-c2csc(NNC3=CCCC3)n2)cc1 35585507 LUDLUUYGZZXBMR-UHFFFAOYSA-N 336.258 4.557 0 1 EJAF COc1cc(-c2nc3c(C)ccnc3[nH]2)cc(Cl)c1OCC(C)C 587046602 XUIHLZKGUMQLFB-UHFFFAOYSA-N 345.830 4.630 0 1 EJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3c(ccc4nc(C)ccc43)[nH]2)n1 587078998 DLTGTYDCXUCZRO-LLVKDONJSA-N 339.830 4.907 0 1 EJAF Cc1ccc2c3c(c4c(nc13)C(=O)[C@H](C)[C@H]4C)-c1ccccc1C2=O 587101061 QSLNVALGBFAKDT-VXGBXAGGSA-N 327.383 4.691 0 1 EJAF Fc1cccc([C@H]2C[C@@H]2c2nc3ccc(F)c(Br)c3[nH]2)c1 587162730 YNSDNLVBYLMXLB-MNOVXSKESA-N 349.178 4.875 0 1 EJAF CC(C)(C)C(=O)Nc1cccc(-c2nc3cccc(Cl)c3[nH]2)c1 587241991 NBFYDHDLWLZNBY-UHFFFAOYSA-N 327.815 4.868 0 1 EJAF COc1cccc(-c2cc(CCC(=O)O)nc3c2oc2ccccc23)c1 587366235 KFJAVSYBICEPRR-UHFFFAOYSA-N 347.370 4.674 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(SC(C)C)cc1)O2 587410637 UFNPNXDXSRYHHG-FQEVSTJZSA-N 341.476 4.958 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccs1)(c1ccccc1C)O2 587411535 CWLJAXPIAHSODL-OAQYLSRUSA-N 349.455 4.856 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1cccc(C(F)(F)F)c1C)[C@@H](C2)C3=O 587423803 ZLACCGLKORIVLE-SCLBCKFNSA-N 348.320 4.511 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(CCCC[C@H]1c1ccccc1)[C@@H](C2)C3=O 587448191 ZZUUPILQSNHLPQ-NPPFBWRTSA-N 334.415 4.539 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(F)c1Cl)CC2=O 587464963 CSLHOHIRIIOPMQ-MRXNPFEDSA-N 334.774 4.844 0 1 EJAF CCCCc1ccc(-n2c(OC)cc(C)c2O)c(Br)c1 587937255 OYJHXTWPVLEIDL-UHFFFAOYSA-N 338.245 4.605 0 1 EJAF COc1ccc2c(Cn3ccnc3)c(-c3ccc(Cl)cc3)[nH]c2c1 1857631154 CRAYBYHHFLDBMU-UHFFFAOYSA-N 337.810 4.742 0 1 EJAF CCC(=O)[C@@H](C)CCCC=CC[C@H](O)C(C)=Cc1csc(C)n1 2356489107 JSKPINUBZQXMGD-LIRRHRJNSA-N 335.513 4.948 0 1 EJAF CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)O[C@]3(O)CC[C@@]21C)C(C)C 2356558503 BQOIBIMGHAKGTD-PEARTOQFSA-N 346.511 4.859 0 1 EJAF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2[C@H](O)C2=CCC[C@H](C)[C@@]21C 2356616088 RUTBRDYVITUIHO-ULPLZVRXSA-N 330.424 4.548 0 1 EJAF COC(=O)C=C(C)CC[C@]1(C)[C@H](C)CC[C@@]2(CO)C(C)=CCC[C@@H]21 2356654406 ULRMVTIMDXDHRY-KRZXBLKESA-N 334.500 4.657 0 1 EJAF COC(=O)C[C@H](C)CC[C@]1(C)[C@H](C)CC=C2[C@@H]1CCC[C@]2(C)CO 2356669208 QNFZRCJSEUMZCZ-FESPYFOJSA-N 336.516 4.737 0 1 EJAF CC[C@@H](C)n1c(SCc2ccccc2)nc2ccsc2c1=O 2925285 KMMAUBUEUXGQJT-GFCCVEGCSA-N 330.478 4.721 0 3 EJAF Cc1cc(O)c(C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O)c(O)c1 13309929 APLGGFLATUGFCO-YUVXSKOASA-N 346.511 4.942 0 1 EJAF biogenic,in-vitro COc1ccc(-c2cn(-c3ccc(Oc4ccccc4)cc3)nn2)cc1 28567779 RSUPDQHFRKYORN-UHFFFAOYSA-N 343.386 4.735 0 1 EJAF CN(C)CCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1 40846248 YLUJHHRCHJXUPR-UHFFFAOYSA-N 332.403 4.588 0 1 EJAF CCC[C@@H](O)CCCCC[C@@H](CCCCCCC(=O)O)C(C)=O 59903552 OKWKBXPSRUGIIH-QZTJIDSGSA-N 328.493 4.728 0 1 EJAF CC[C@@]1(C)C[C@H](c2ccc(F)c(Cl)c2)Nc2ccc(C(=O)O)nc21 112987416 UPSNJJJTMDEWKH-QAPCUYQASA-N 348.805 4.797 0 1 EJAF Cc1ccccc1-c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1 144544606 CLDGDZCYKRIMAD-UHFFFAOYSA-N 340.382 4.970 0 1 EJAF C[C@H]1CCc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)[C@@H]1C 586990793 HGFMTZCQMRMEEO-NWDGAFQWSA-N 329.399 4.838 0 1 EJAF Cc1ccc2nc(-c3csc(-c4ccc(Cl)cc4)n3)[nH]c2n1 587015485 FJMPTYUPXOWNEI-UHFFFAOYSA-N 326.812 4.710 0 1 EJAF c1ccc(C2SCCS2)c(OCc2nc3ccccc3[nH]2)c1 587043517 ZQPTWEJGABGRDB-UHFFFAOYSA-N 328.462 4.621 0 1 EJAF CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cc(F)c(F)cc3[nH]2)c1 587049642 CUJKTKWMXIAVGJ-UHFFFAOYSA-N 349.768 4.756 0 1 EJAF Cc1cc(F)c2[nH]c(-c3ccc4nc(C(F)(F)F)[nH]c4c3)nc2c1 587120199 CCWQSSWHWOSRNJ-UHFFFAOYSA-N 334.276 4.573 0 1 EJAF Cc1ccnc2nc(-c3ccc(F)cc3-c3ccc(C=O)cc3)[nH]c12 587159271 WJUDAGALIYMVPF-UHFFFAOYSA-N 331.350 4.552 0 1 EJAF Cc1cc2nc(-c3cccnc3NCc3ccccc3)[nH]c2cc1F 587229153 ALLWDJLJMOJADE-UHFFFAOYSA-N 332.382 4.685 0 1 EJAF Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3cccnc3[nH]2)c1 587241625 ZMCHQSOOEYHEKN-UHFFFAOYSA-N 329.407 4.568 0 1 EJAF Cc1cc(Cl)cc2nc(C[C@H](N)c3cccc4ccccc34)[nH]c12 587259040 PKVHCCXITBLFEN-KRWDZBQOSA-N 335.838 4.920 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1csc3ccc(Cl)nc13)O2 587413310 GTOWMNZOGLNBGJ-ZDUSSCGKSA-N 344.823 4.547 0 1 EJAF CC(C)(C)[C@]1(Cc2ccccn2)CC(=O)c2ccc3c(c2O1)CCCC3 587515497 OUVMFQCLERNZJI-QHCPKHFHSA-N 349.474 4.953 0 1 EJAF COc1ccsc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587532030 OGQXGQZEUQPYKT-LJQANCHMSA-N 328.433 4.516 0 1 EJAF C[C@@H]1CC(C)(C)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587604719 VMUNEFILSHXKIF-QKAVXHIFSA-N 338.403 4.549 0 1 EJAF COC=Cc1cc(OC)c2c(c1)[C@H](C)[C@H](c1ccc(OC)c(C)c1)O2 2356529752 QZAHBLCOKNOTJV-VBKZILBWSA-N 340.419 4.867 0 1 EJAF CC(=O)Oc1cc2c(cc1C(C)C)CC[C@@H]1[C@@](C)(CO)CCC[C@@]21C 2356562731 BNZJGBGPSWQEAU-VSKRKVRLSA-N 344.495 4.738 0 1 EJAF C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](c3cc[nH]n3)CC[C@H]12 254019514 XUSSDKMAUSOQSK-FSWKLVOJSA-N 340.511 4.817 0 3 EJAF O=C(Nc1ccc(Cl)cc1)c1cccc2[nH]c(-c3ccncc3)nc12 28351542 ZYHLMJSYSJDDOD-UHFFFAOYSA-N 348.793 4.531 0 1 EJAF N=C(NCCc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 45230492 XGYYNBGYNHDMJR-UHFFFAOYSA-N 327.642 4.804 0 1 EJAF CCCN(CCC)C(=O)[C@@H]1CCCc2c1c1ccccc1n2CCF 73199049 PCAVTEZGSYPHGB-QGZVFWFLSA-N 344.474 4.679 0 1 EJAF Fc1ccccc1Oc1cc(NCc2ccccc2Cl)ncn1 82068303 LOABAIIWOVYKEH-UHFFFAOYSA-N 329.762 4.674 0 1 EJAF Cc1cc(-c2ccccc2)ccc1O[C@@H](Cc1ccccc1)C(=O)O 95593779 PXAKBMVJDKGHLM-NRFANRHFSA-N 332.399 4.737 0 1 EJAF CCCCOc1ccc(-c2cc(C(=O)O)c3cc(F)ccc3n2)cc1 96927264 JCDMZQADKCZBEK-UHFFFAOYSA-N 339.366 4.918 0 1 EJAF Clc1ccc(COC2(c3ccccc3)C[C@H]3CC[C@H](C2)N3)cc1 101300563 LOPJUGWAODIQIC-RTBURBONSA-N 327.855 4.667 0 1 EJAF OC1=C2C(=Nc3ccc4ncccc4c3[C@@H]2c2ccccn2)CCC1 104106607 UJTDIEFIBJHXMW-NRFANRHFSA-N 327.387 4.844 0 1 EJAF Cc1nc(N[C@H](C)c2cccnc2)cc(-c2ccc3ncsc3c2)n1 141898668 GOWFVOXLGYVCIS-GFCCVEGCSA-N 347.447 4.630 0 1 EJAF O=C(c1ccccc1)c1ccc2nc(-c3occ4c3CCC4)[nH]c2c1 586904946 DMBXUHBRDNKWQF-UHFFFAOYSA-N 328.371 4.543 0 1 EJAF FC(F)(F)c1cc(Cl)c2[nH]c(-c3ncccc3Cl)nc2c1 587064751 FRJOSONHJMRKAM-UHFFFAOYSA-N 332.112 4.951 0 1 EJAF COc1cncc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1 587107286 QNKSDSJYXQPTKC-UHFFFAOYSA-N 338.366 4.517 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)CC(c1ccsc1)(c1ccsc1)O2 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c1ccc(CCCCCN2CCC3(CC2)OCc2ccccc23)cc1 13741534 YSJLXBWDINEFMB-UHFFFAOYSA-N 335.491 4.921 0 1 EJAF O=c1[nH]c2cc(-c3cccc(Cl)c3)ccc2n1Cc1ccccc1 26652091 JTJWERWUFWISDB-UHFFFAOYSA-N 334.806 4.698 0 1 EJAF CCCC[C@@H]1CN(c2ccc(Cl)c(C(F)(F)F)c2)CC[C@@H]1N 28821810 ONVTUIYGLSRBSW-ABAIWWIYSA-N 334.813 4.703 0 1 EJAF C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCCN2CCc1ccccc1 29056130 AXHFROQSXZYLLU-NLSFWIRASA-N 335.491 4.549 0 1 EJAF C1=C(c2cnc3ccccc3c2)C[C@@H]2C[C@H]1N(Cc1ccccc1)C2 64446934 MRDJPLTWNMBIIG-XMSQKQJNSA-N 326.443 4.913 0 1 EJAF c1cncc(-c2cc(-c3ccco3)nc3c2COc2ccccc2-3)c1 72177846 XAABCWTYDPLLNM-UHFFFAOYSA-N 326.355 4.963 0 1 EJAF COc1cccc(-c2cc(N[C@H]3C[C@@H](C)CC(C)(C)C3)ncn2)c1 82162357 LRVWPLBSAGDPCW-ZBFHGGJFSA-N 325.456 4.779 0 1 EJAF CCCCC[C@H]1C[C@@H](O)c2cc(Cl)cc(Br)c2O1 95554095 SJLLWPYHTYTBLY-GXFFZTMASA-N 333.653 4.867 0 1 EJAF Cc1cc(C)c2[nH]ccc2c1CN1CC[C@H](CO)C[C@@H]1c1ccccc1 223283145 GPVRSVAIVVQZMJ-PGRDOPGGSA-N 348.490 4.730 0 1 EJAF Cc1cc(Cc2nc3ccc(F)c(C)c3[nH]2)ccc1Br 586975817 GBGCGVCDDLJBCL-UHFFFAOYSA-N 333.204 4.672 0 1 EJAF COc1ccc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2n1 587052143 WZMNAMJJJGVTRB-DTWKUNHWSA-N 334.206 4.544 0 1 EJAF Cc1cccc2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c12 587076397 LRVCPRWMYVUUIF-QGZVFWFLSA-N 325.843 4.862 0 1 EJAF C[C@H](c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)n1cc(Cl)cn1 587079554 KTHPBDPFWULEGD-ZCFIWIBFSA-N 349.143 4.694 0 1 EJAF C[C@H](c1nc2c(Cl)ccnc2[nH]1)c1ccccc1C(F)(F)F 587097190 GIFZTCZODOPHCB-QMMMGPOBSA-N 325.721 4.782 0 1 EJAF Fc1cccc([C@@H]2C[C@H]2c2nc3cccc(Br)c3[nH]2)c1 587163060 ZRBIPBCNCDETFL-NWDGAFQWSA-N 331.188 4.736 0 1 EJAF O=C1C[C@@]2(CCc3c(F)cc(F)cc32)Oc2c1ccc1c2CCCC1 587508653 QDTYVNXJKYVYJW-OAQYLSRUSA-N 340.369 4.651 0 1 EJAF O=C1C[C@@H](c2ccc(Cc3ccc[nH]3)[nH]2)Oc2c1ccc1c2CCCC1 587528347 XROAXZMMYVWRKR-NRFANRHFSA-N 346.430 4.519 0 1 EJAF CC[C@@]1(CC(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599674 HIDZRZASCVGNBS-XLIONFOSSA-N 326.392 4.549 0 1 EJAF Cc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1 587818550 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SPWGJUOMJHFGMM-DEPSAMCGSA-N 347.543 4.643 0 1 EJAF Cc1ccc(C(=O)Oc2ccc(C)cc2C(=O)c2ccccc2)cc1 28713803 LJGCLOMPGJOBJL-UHFFFAOYSA-N 330.383 4.754 0 1 EJAF CCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CC 28825610 UNBQMUNNSLPLLQ-UHFFFAOYSA-N 338.160 4.718 0 1 EJAF Cc1cc(C)cc(Nc2cc(-n3ccnc3-c3ccccc3)ncn2)c1 29407487 XZOWYZAWRJGOCK-UHFFFAOYSA-N 341.418 4.690 0 1 EJAF C[C@H]1[C@H]2CC[C@@H](c3ccccc3)CN2CC[C@@]1(C)c1cccc(O)c1 35075192 RBPDWVPVDMDPMQ-FEWCVYDTSA-N 335.491 4.938 0 1 EJAF CCC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc3cc(CC)ccc3c1)N2C 36270688 QOVJLYZOGHRTLX-BESBDSHLSA-N 335.491 4.948 0 1 EJAF Cc1ccc(NC(=O)c2cccnc2SCc2ccncc2)cc1C 38618804 ORJUVSDYYBDLEX-UHFFFAOYSA-N 349.459 4.638 0 1 EJAF CN1CCC[C@H]1c1ccc([C@](O)(c2ccccc2)C2CCCCC2)o1 45285959 MVNBPMNELMRFMU-UGKGYDQZSA-N 339.479 4.863 0 1 EJAF CN(C)CCCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 64512357 HLDRWGIUUGWICY-UHFFFAOYSA-N 338.278 4.571 0 1 EJAF Nc1ccccc1Nc1nc(-c2cccc(F)c2)nc2ccc(F)cc12 72114470 ZHWZDWSERVEEQX-UHFFFAOYSA-N 348.356 4.901 0 1 EJAF CC(C)(C)c1ccc(-c2nnc3c4ccccc4c(Cl)nn23)cc1 82060481 UFOOQTICNZZBFO-UHFFFAOYSA-N 336.826 4.895 0 1 EJAF CN(C)c1ccc(OC(=O)NC2CCCCC2)cc1-c1ccccc1 96167341 CLQBGHFWBDCVGW-UHFFFAOYSA-N 338.451 4.841 0 1 EJAF CCc1ccc2nc(CCNc3ccc(Br)cc3)[nH]c2c1 586996210 SXWUKZDSBKYINF-UHFFFAOYSA-N 344.256 4.542 0 1 EJAF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2cc(Cl)c(Cl)nc2[nH]1 587150650 ODLCTOAUELLJFL-ZCFIWIBFSA-N 344.148 4.683 0 1 EJAF COc1cc2[nH]c(-c3sccc3-c3ccc(F)cc3)nc2cn1 587165387 UCNQGTNEKZSAOA-UHFFFAOYSA-N 325.368 4.501 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1cc(C)cc(C(F)(F)F)c1)[C@@H](C2)C3=O 587420111 IFBXGVHQBLBFPS-KBXCAEBGSA-N 348.320 4.511 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CC)(C1CCC(OC)CC1)CC2=O 587479962 MPHDGWPRJHESDW-XFMWISLNSA-N 346.467 4.664 0 1 EJAF C[C@]1(c2cc(F)c(F)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587507826 TZCYIYBORYWMRV-HXUWFJFHSA-N 346.348 4.863 0 1 EJAF COc1ccc(C[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587527257 VURDFCJMTWKJNG-JOCHJYFZSA-N 336.431 4.541 0 1 EJAF C[C@@]1(c2cccc3ncoc23)CC(=O)c2ccc3c(c2O1)CCCC3 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Cc1ccc2c(n1)c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O 73167905 RGLMTNLVFGMAHA-UHFFFAOYSA-N 346.839 4.542 0 1 EJAF O=C(c1ccc2c(c1)C=CC2)N1CCC[C@H]2c3ccccc3CC[C@@H]21 96169319 LFASGCHFHPQAHR-VXKWHMMOSA-N 329.443 4.591 0 1 EJAF Fc1ncc([C@H]2C[C@@H]3CC[C@@H]2N3)cc1-c1ccc(Cl)c(Cl)c1 100060636 MSKFDCSXYJKRMY-OZVIIMIRSA-N 337.225 4.802 0 1 EJAF CO[C@@]1(C)C[C@@]23CC[C@H]4[C@@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 100779922 VYVVNCBNYVCVGC-LZKXGYOKSA-N 334.500 4.889 0 1 EJAF endogenous,in-man CN(C)CC1(c2ccccc2)CCC(c2ccccc2)(N(C)C)CC1 146939802 GMTULXZFDHEBJY-UHFFFAOYSA-N 336.523 4.517 0 1 EJAF CCCC/C=C/C=C/COc1cc2cc(C)c(=O)oc2cc1OC 238751234 FKPNWDUQDXELLY-XBLVEGMJSA-N 328.408 4.791 0 1 EJAF COC(=O)[C@H]1CC[C@H]([C@H](C)CCC=C(C)C)[C@]12CC=C(C)[C@@H](O)C2 238778254 FHMFBFOYYFALJS-MWCGGFADSA-N 334.500 4.656 0 1 EJAF Clc1ccc(-n2cccc2)cc1-c1nc2cncc(Cl)c2[nH]1 587050879 RWSBVPFOSWWWGT-UHFFFAOYSA-N 329.190 4.722 0 1 EJAF Cc1ccc2c3c(cc([C@@H]4CCCOC4)nc13)-c1ccccc1C2=O 587100742 HENYVSLFGXRETN-CQSZACIVSA-N 329.399 4.649 0 1 EJAF Cc1ccc(-c2ccc(-c3nc4cnncc4[nH]3)c(Cl)c2)cc1F 587145493 LSYLGVRHHGWCSE-UHFFFAOYSA-N 338.773 4.788 0 1 EJAF CC[C@@H](Oc1ccccc1F)c1nc2cc(C(F)(F)F)ncc2[nH]1 587154305 BWUGZYKLPYAMLL-GFCCVEGCSA-N 339.292 4.646 0 1 EJAF Fc1cccc([C@H]2C[C@H]2c2nc3cccc(Br)c3[nH]2)c1 587163062 ZRBIPBCNCDETFL-VXGBXAGGSA-N 331.188 4.736 0 1 EJAF O=C(c1cc(F)c(F)c(F)c1F)c1coc2ccc(Cl)cc12 587278470 OBJSHYIUERFHRW-UHFFFAOYSA-N 328.648 4.874 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1csc(C(C)C)n1)CC2=O 587495890 VHFGRAOYISHUMC-IBGZPJMESA-N 345.464 4.805 0 1 EJAF Nc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cl 587505027 KTOPKZBPNHOMHS-SFHVURJKSA-N 327.811 4.508 0 1 EJAF CC(C)(C)[C@@]1(Cc2ccncc2)CC(=O)c2ccc3c(c2O1)CCCC3 587515483 OOUADVKGAVNCGY-HSZRJFAPSA-N 349.474 4.953 0 1 EJAF COc1cc(C)ccc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587524299 LQZFOPXPIHXKJW-QFIPXVFZSA-N 336.431 4.763 0 1 EJAF CCC[C@@H]1CCC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587603047 KSGSUMVZENIGBW-IBZMOEQTSA-N 338.403 4.693 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C2CCCC2)N1 587817671 DMOFLBQKLVYPQN-MGPLVRAMSA-N 326.253 4.528 0 1 EJAF CCOC(=O)Cc1ccc2nc(/C=C(\C)C3CCCCC3)[nH]c2c1 587968846 VDGPXMXIOKLYRQ-SDNWHVSQSA-N 326.440 4.652 0 1 EJAF Cc1cccc(-c2ccc([C@H]3NCCc4c(C(=O)O)cccc43)cc2)c1 963132428 PTNWXPDTHJUTNZ-JOCHJYFZSA-N 343.426 4.595 0 1 EJAF C[C@]12CC[C@@H]3c4ccc(O)c(-c5cccnc5)c4CC[C@H]3[C@@H]1CC[C@@H]2O 1857631814 KOKVACFYROJPNZ-RHDNAEHESA-N 349.474 4.671 0 1 EJAF CC(O)=CCC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@H](C)[C@@]12C 2356426709 GTBPCZMOJPRRIW-WXJMYEGYSA-N 346.423 4.663 0 1 EJAF CC(=CC(=O)O)CC[C@@H]1C(C)=CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]12C 2356478155 UVDGMDXWVQHKDO-WOUAJJJCSA-N 334.456 4.661 0 1 EJAF COc1cccc(Nc2ccc3c(-c4ccccc4)noc3n2)c1OC 205222769 XTVBHKLDRFYEFY-UHFFFAOYSA-N 347.374 4.651 0 3 EJAF COc1ccc(-c2nc3cnccn3c2Nc2c(C)cccc2C)cc1 3896469 VDMCGWRYFGFPOD-UHFFFAOYSA-N 344.418 4.765 0 1 EJAF O=C(O)c1ccc(OCCCCC(=O)c2ccc(Cl)s2)cc1 27649218 GVXXQPATRCTCEJ-UHFFFAOYSA-N 338.812 4.532 0 1 EJAF O=C(CSc1nccc(-c2ccc(Cl)cc2)n1)c1ccccc1 101275466 XSPFVEYKSRZYLC-UHFFFAOYSA-N 340.835 4.772 0 1 EJAF Cc1ccc([C@H](C)O)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144321924 LWGDHQMVWAURIP-AWEZNQCLSA-N 346.430 4.612 0 1 EJAF Cc1ccc(F)cc1-c1ccc2c(F)c(NC(=O)C3CC3)ncc2c1 169699987 IXOLODSOOXYIHW-UHFFFAOYSA-N 338.357 4.837 0 1 EJAF CCOc1cccc(-c2nc(CN3CC[C@H]4CCCC[C@H]4C3)co2)c1 299810914 VJYLSDBMOANOHT-AEFFLSMTSA-N 340.467 4.752 0 1 EJAF CCCCCn1nc2c3ccccc3n(CCCCC)cc-2c1=O 299855030 AWECDMXIYDDBJV-UHFFFAOYSA-N 325.456 4.683 0 1 EJAF Cc1noc(C)c1-c1cc2c(cc1Cl)NC(C)(C)C(=O)C2(C)C 473127494 WOYXGESYPYMTAQ-UHFFFAOYSA-N 332.831 4.663 0 1 EJAF FC(F)(F)c1cnc2[nH]c(-c3ncsc3-c3ccccc3)nc2c1 587028306 QBCXZOBSFBYLFS-UHFFFAOYSA-N 346.337 4.767 0 1 EJAF Clc1cc(Cl)cc(-c2cncc(-c3nc4cnccc4[nH]3)c2)c1 587070281 GDMHBOOOFIBYHA-UHFFFAOYSA-N 341.201 4.994 0 1 EJAF CCCOc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Cl 587377885 ZTOGPRQQNHUOAL-GOSISDBHSA-N 345.826 4.726 0 1 EJAF CCC(CC)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602773 YSZPRUIOVHOKME-XLIONFOSSA-N 326.392 4.549 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCC2CC2)N1 587813176 MWJQBCAQBDGUMI-HWPZZCPQSA-N 326.253 4.528 0 1 EJAF COc1ccc2c(c1)C[C@H](c1nc3ccc(C(F)(F)F)cc3[nH]1)CC2 587936974 FHUCALYBLXAVAS-GFCCVEGCSA-N 346.352 4.863 0 1 EJAF COC(=O)c1cc(Cl)c2[nH]c(/C=C(/C)C3CCCCC3)nc2c1 587967103 HCAYYSSOURVSQF-FLIBITNWSA-N 332.831 4.987 0 1 EJAF O=c1c(-c2ccccc2)c[nH]c2c(-c3ccc4ccccc4c3)cnn12 1772630820 URYTWESJYKVJON-UHFFFAOYSA-N 337.382 4.510 0 1 EJAF CC[C@@H]1CN2CC[C@H]1C[C@H]2COC(=O)Nc1cccc2ccccc12 2356298500 HGWZSCZNOJQJHI-NJAFHUGGSA-N 338.451 4.509 0 1 EJAF CC[C@H]1CN2CC[C@H]1C[C@H]2CNCc1ccc(-c2ccccc2)cc1 2356305901 RTPVGQWZNXAHQL-VJBMBRPKSA-N 334.507 4.564 0 1 EJAF Cc1cccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)c1 13781355 CKASEGPMUKHNQG-UHFFFAOYSA-N 339.398 4.858 0 1 EJAF CCC(CC)c1ccc(C(CC)CC)n1CC[C@@H]1C[C@@H](O)CC(=O)O1 26837797 OKNAQZCHMPMIGW-QZTJIDSGSA-N 349.515 4.752 0 1 EJAF O=C(O)c1cccc2c1oc1c(C(=O)O)ccc(Nc3ccccc3)c12 38317939 UVLSOXAMYSCBQO-UHFFFAOYSA-N 347.326 4.726 0 1 EJAF CC1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccncc3)=NN12 40764223 APGKVCQEPIZWMH-RNFHDMOYSA-N 333.435 4.532 0 1 EJAF CO[C@@H](CC(=O)CCc1ccccc1)Cc1cccc2ccccc12 45497339 WVHVZBOBLOVEBI-JOCHJYFZSA-N 332.443 4.989 0 1 EJAF CCCN(CCC)c1ccc2c(c1)Cc1cc(NC(N)=S)ccc1-2 58591520 WIAQGCSPECLKLC-UHFFFAOYSA-N 339.508 4.540 0 1 EJAF CCC[C@@H](O)c1nnc(Nc2cccc(Oc3ccccc3)c2)s1 82078266 ISGWIJHMVVXOFK-MRXNPFEDSA-N 341.436 4.908 0 1 EJAF CN[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1 153040051 BAWXWUZBFYSEDR-BPNMPVEJSA-N 331.544 4.822 0 1 EJAF COc1ccc(C[C@H]2C=C(c3ccc(Cl)cc3)CCN2C)cc1 169320207 OMQBAAJXRAGYRB-IBGZPJMESA-N 327.855 4.679 0 1 EJAF Cc1c(-c2nc3cc(Cl)c(Cl)cc3[nH]2)oc2c1[C@H](O)CCC2 586905274 IUWIKXHMNYTXQF-GFCCVEGCSA-N 337.206 4.808 0 1 EJAF c1csc(-c2ccc(-c3nc4cc5c(cc4[nH]3)OCCCO5)cc2)n1 587023598 MXXKJSRZXFYAQD-UHFFFAOYSA-N 349.415 4.515 0 1 EJAF Cc1cc2nc(-c3ccc(F)cc3-c3ccc(C=O)cc3)[nH]c2c(C)n1 587158033 HHGHAQFXWFLBLT-UHFFFAOYSA-N 345.377 4.860 0 1 EJAF C[C@@H](Oc1ccc(F)cc1)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587168312 FOULLXGMXYHUPT-MRVPVSSYSA-N 342.267 5.000 0 1 EJAF CCCCc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)s1 587450921 MDGYIJUDLAYBJI-AUUYWEPGSA-N 328.433 4.588 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(CCc1ccc(F)cc1)CC2=O 587467245 PMNQBYUJZFCBIV-OAQYLSRUSA-N 342.410 4.841 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc3ccncc13)CC2=O 587493094 ZRWOJGUFPWOOCV-HXUWFJFHSA-N 333.387 4.599 0 1 EJAF COc1ccc(F)c(F)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587503208 FTLRCMYCSFGILA-KRWDZBQOSA-N 344.357 4.559 0 1 EJAF C[C@H]1Cc2cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)ccc2O1 587535941 PLMFNNJKLUXJRK-YEJXKQKISA-N 334.415 4.595 0 1 EJAF CCOc1ccccc1OCc1nc2cc(Cl)c(Cl)cc2[nH]1 587780653 XIKCQKGJLCLWMN-UHFFFAOYSA-N 337.206 4.847 0 1 EJAF NO[C@H](c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1857542068 WRMWVFWWZZAIGR-CYBMUJFWSA-N 335.247 4.704 0 1 EJAF COc1ccc(-c2cccc(-c3nc4ccccc4o3)n2)cc1OC 1911577865 FGKMQZHTKBCFQV-UHFFFAOYSA-N 332.359 4.574 0 1 EJAF CC1(C)C[C@H](OC(=O)c2ccccc2)[C@@]23CC[C@H](O)[C@@](C)(CC[C@@H]12)C3 2356461454 HDIDNZWPPAQDGI-FHHGAAIESA-N 342.479 4.589 0 1 EJAF COC(=O)C1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CCO 2356708714 ZYBRUCDLWWKGIM-DZKDUJFISA-N 336.516 4.737 0 1 EJAF O[C@@H](c1ccc(-c2ccccc2)cc1)c1nc(-c2ccc(F)cc2)c[nH]1 61908967 JMGJPLYRBPWMMA-NRFANRHFSA-N 344.389 4.965 0 3 EJAF Cc1c2c(c(O)c3c1O[C@H](c1ccccc1)CC3=O)C=CC(C)(C)O2 13462644 CIBLSVFGCUIGNX-INIZCTEOSA-N 336.387 4.591 0 1 EJAF biogenic COc1cccc2c1CCC[C@H]2CCCNCCNc1ccccc1 13745365 KXJWNZITOQQZAO-SFHVURJKSA-N 338.495 4.597 0 1 EJAF COc1ccc2c(c1)[C@@]13CC[C@@H](C)C[C@H]1[C@@H](C2)N(CC1CCC1)CC3 40461388 SXJAZXXHMTXUEE-WBLPJHHHSA-N 339.523 4.800 0 1 EJAF Clc1ccc(Cl)c(CO[C@H]2CCCC[C@@H]2n2ccnc2)c1 66074129 UZJXFKKOVXHTAZ-HOTGVXAUSA-N 325.239 4.890 0 1 EJAF C[C@@H]1CC[C@@]2(C)C(C(=O)O)=CCC[C@H]2[C@@]1(C)C[C@H](O)c1ccoc1 69482210 GZHGZVHXFNIDTO-MWEXJPOMSA-N 332.440 4.567 0 1 EJAF biogenic,in-vitro CN(CCc1ccccc1)c1cc2c(c3c1ccn3C)[C@@H]1CC[C@H]2O1 72138511 JHDCXRRGFDEQSP-UXHICEINSA-N 332.447 4.763 0 1 EJAF Cc1nc(-c2cnc(N(C)CC(C)C)nc2-c2ccccc2)oc1C 82219560 YYGXHPBKLJHWSZ-UHFFFAOYSA-N 336.439 4.508 0 1 EJAF CCO[C@@H]1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21 95592720 CLJSEPHWOLCFPG-ILYDUKKLSA-N 339.479 4.717 0 1 EJAF c1ccc(OCCCN2[C@@H]3CC[C@@H]2c2c([nH]c4ccccc24)C3)cc1 100753832 JSTVGIPYYFTPBE-IIBYNOLFSA-N 332.447 4.699 0 1 EJAF COc1ccc(-c2nnc([C@@H]3[C@H](C=C(Cl)Cl)C3(C)C)o2)cc1 103274421 JFKOHBSBKRLWOK-AAEUAGOBSA-N 339.222 4.804 0 1 EJAF O=C(O)c1cccc2nc(-c3ccc(-c4ccccc4F)cc3)[nH]c12 113983837 TTZPIVMCIXWFFX-UHFFFAOYSA-N 332.334 4.734 0 1 EJAF CN(C)CCOc1ccccc1/C=C/C12CC3CC(CC(C3)C1)C2 169331935 UCJOEOHIFVFLHN-BQYQJAHWSA-N 325.496 4.857 0 1 EJAF Clc1cc(Cl)c2[nH]c(-c3csc4c3CCOC4)nc2c1 587032613 YVZHNMBUDNJIEV-UHFFFAOYSA-N 325.220 4.671 0 1 EJAF COc1cc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c2cc1C 587074403 WYICXDPGPJMXAL-UHFFFAOYSA-N 326.827 4.808 0 1 EJAF Fc1cc(C(F)(F)F)c2[nH]c(-c3cc(S)ccc3F)nc2c1 587140666 ICRZPCVRORRCQI-UHFFFAOYSA-N 330.281 4.816 0 1 EJAF COc1cc(-c2cc3c4c(cccc4n2)CC3)ccc1Br 587207052 AWFBJUMEPUYSEL-UHFFFAOYSA-N 340.220 4.772 0 1 EJAF Fc1cc(Br)ccc1-c1cc2c3c(cccc3n1)CC2 587210181 ILYJDUYRVNUVDB-UHFFFAOYSA-N 328.184 4.902 0 1 EJAF C[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351543 GPTWGDLRFRLERR-RBBKRZOGSA-N 348.373 4.806 0 1 EJAF CC(C)[C@@H]1CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587352132 IIAUYQMGDBYHKC-HFSMHLIXSA-N 340.394 4.695 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(c1cc(Cl)ccc1Cl)[C@@H](C2)C3=O 587423232 UEXPTZLOHTWYRD-UGSOOPFHSA-N 349.213 4.665 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CC)(c1ccc(F)c(F)c1)CC2=O 587465350 CGVOOCYMFCOCBG-FQEVSTJZSA-N 346.373 4.894 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc3ncccc13)CC2=O 587490030 OCWGKFYWWUGYCD-HXUWFJFHSA-N 333.387 4.599 0 1 EJAF Cc1ccc2nc(C)c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)n2c1 587515767 QXYOZTGGTQDIOZ-LJQANCHMSA-N 346.430 4.536 0 1 EJAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2cnc3ccccc3c2[nH]1 587929377 HYUXZNNGNOFQAI-VFNWGFHPSA-N 329.403 4.565 0 1 EJAF Cc1c(F)ccc2c1[C@](CC(F)(F)F)(c1ccc(F)cc1)NCC2 962296795 HKKQELCGWAFZSI-KRWDZBQOSA-N 341.323 4.615 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1cccc2c1OC(C)(C)O2 963241128 LOIXDUBNSHYZKZ-MGPUTAFESA-N 337.463 4.940 0 1 EJAF CN(c1ccc([C@H]2NCCc3ccc(O)cc32)cc1)c1cccc(F)c1 963342682 RUDZRYDDJPTSAQ-JOCHJYFZSA-N 348.421 4.534 0 1 EJAF CCCCC[C@H]1CC(=O)c2cc(C3(C(F)(F)F)N=N3)ccc2O1 1772639054 ZQBATNWFUOSZGW-NSHDSACASA-N 326.318 4.782 0 1 EJAF Clc1cccc(-c2cc(CNc3cccnc3)cc3c2OCC3)c1 1857595326 MGVARZGXPCNAES-UHFFFAOYSA-N 336.822 4.949 0 1 EJAF CN(C)c1cccc(C(=O)Nc2ccc(Oc3cccc(O)c3)cc2)c1 1857749518 XFVVKOGRIMZXMM-UHFFFAOYSA-N 348.402 4.503 0 1 EJAF CCC[C@@H](C)C1c2c(c(C)c(C)oc2=O)Oc2c(C)c(C)oc(=O)c21 61948273 IHPUAZFFJBYQJN-SECBINFHSA-N 344.407 4.500 0 3 EJAF O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCC2 13737848 RJFOSTXNSIGOHV-UHFFFAOYSA-N 348.490 4.530 0 1 EJAF Clc1cccc([C@H](OC2C[C@@H]3CC[C@H](C2)N3)c2ccccc2)c1 13861963 VBIBMSGIVNIIOD-JIRNRHONSA-N 327.855 4.729 0 1 EJAF CCc1ccc2c(c1)[C@H]1CCN[C@@H](Cc3cccc4ccccc34)[C@@H]1N2 26666745 YBYORSQYQNBGFQ-FGCOXFRFSA-N 342.486 4.885 0 1 EJAF O=P(O)(O)[C@@H](Cc1ccc(Cl)cc1)c1cccc2ccccc12 29475506 MFRGSBVJDFOSTN-SFHVURJKSA-N 346.750 4.955 0 1 EJAF COc1ccc2c(c1)[C@@]13CC[C@@H](C)[C@H](C)[C@H]1[C@@H](C2)N(CC1CC1)CC3 40701141 LYLOSLVGPAKACS-OCAABVOHSA-N 339.523 4.656 0 1 EJAF COc1cc(-c2c[nH]c3ccccc23)c(OC)cc1Br 45320564 KAPRUEDQFHHDCB-UHFFFAOYSA-N 332.197 4.615 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C[C@H]1CC[C@H]3C1 586991415 UTBCZWNNNQAICQ-RYUDHWBXSA-N 327.383 4.592 0 1 EJAF COc1cc(Cl)ccc1-c1nc2cccc(OC(F)(F)F)c2[nH]1 587066205 IZQXMPGIKPHEKO-UHFFFAOYSA-N 342.704 4.791 0 1 EJAF COC(=O)c1nc2c(C)ccc3c2c(c1C(C)C)-c1ccccc1C3=O 587096282 BWWAKEDKENGNQP-UHFFFAOYSA-N 345.398 4.665 0 1 EJAF FC(F)(F)c1cccc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c1 587112314 HUDRUNQTZVMSJR-UHFFFAOYSA-N 331.219 4.663 0 1 EJAF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2ccc(C(F)(F)F)cc2[nH]1 587150537 MBRBUQKSLCEAOD-MRVPVSSYSA-N 342.267 5.000 0 1 EJAF Fc1cccc([C@@H]2C[C@H]2c2nc3cc(C(F)(F)F)ncc3[nH]2)c1F 587152965 UARYJBWAQJLPHK-DTWKUNHWSA-N 339.267 4.526 0 1 EJAF Cc1cccc2nc([C@H](NC(=O)OC(C)(C)C)C3CCCC3)[nH]c12 587227188 WGBSLWRUGCGPFS-MRXNPFEDSA-N 329.444 4.627 0 1 EJAF Cc1cc2nc(-c3cccnc3NCc3ccccc3)[nH]c2cc1C 587229625 JFGVBJMQSWJXDT-UHFFFAOYSA-N 328.419 4.854 0 1 EJAF Cc1ccc(NC2(c3nc4cc5cn[nH]c5cc4[nH]3)CCCC2)cc1 587237804 YACXGMNBOFHMLE-UHFFFAOYSA-N 331.423 4.629 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(C[C@@H]1C[C@H]3CC[C@H]1C3)CC2=O 587478024 ANJXNYVOIOZEFD-ZYKFEASCSA-N 328.452 4.895 0 1 EJAF CCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1 587524399 NUCAWEKWMOIJTB-NRFANRHFSA-N 336.431 4.979 0 1 EJAF CC(=O)N(CCc1cn(C)c2ccccc12)c1ccc2ccccc2c1 1772580912 SLXMTEMOZDDEIJ-UHFFFAOYSA-N 342.442 4.927 0 1 EJAF Cc1sc(Nc2ccccc2)nc1-c1cc2ccccc2oc1=O 2956266 URGBYSAHLRMUGO-UHFFFAOYSA-N 334.400 4.969 0 1 EJAF CC[C@@H](c1ccc(Cl)cc1)[C@@H](c1ccc(OC)cc1)n1cncn1 6412012 GKZYQWVDNLTPEU-RBUKOAKNSA-N 341.842 4.723 0 1 EJAF O=C(O)CCCCCC/C=C\C[C@@H]1O[C@H]1CCCCCCCCO 13587465 QNZRZXBHEQBKPZ-FJOVNSMMSA-N 340.504 4.848 0 1 EJAF COc1ccc2c(c1)C[C@@H](CN1CCC(Cc3ccccc3)CC1)CC2 13607254 UHUACPOSAQLXOC-NRFANRHFSA-N 349.518 4.755 0 1 EJAF CC(=O)CCCCCCCCCC[C@@H]1CC[C@H](OC(C)=O)[C@H](C)N1 14921134 AACOWOOKWQCRBQ-SXLOBPIMSA-N 339.520 4.549 0 1 EJAF biogenic CS(=O)(=O)c1ccc(/C(=C/c2ccccc2)c2ccccc2)cc1 28123186 ZPQRRDVDLPNHQM-LTGZKZEYSA-N 334.440 4.679 0 1 EJAF O=S(=O)(c1ccc(Cl)cc1)C1(c2ccccc2)CCCCC1 28520464 XMYNJSLMUBGZIQ-UHFFFAOYSA-N 334.868 4.973 0 1 EJAF in-vivo COCCn1c(-c2ccc(C(C)C)cc2)nc2c(C)ccc(OC)c21 58581621 GTCBKQYEIMUGSC-UHFFFAOYSA-N 338.451 4.790 0 1 EJAF Fc1ccc([C@@]2(CC3CCOCC3)c3ccccc3-c3nccn32)cc1 72109254 RXXVIEXCMOKUEL-QFIPXVFZSA-N 348.421 4.611 0 1 EJAF CC1(C)CCC(C)(C)c2cc(C(=O)N=c3[nH]c4ccccc4[nH]3)ccc21 84653471 CTCXRVXGHBSCBD-UHFFFAOYSA-N 347.462 4.586 0 1 EJAF c1ccc(OCc2nnc(NC3CCCCC3)n2-c2ccccc2)cc1 95593292 OJMHAUHMKOBVRO-UHFFFAOYSA-N 348.450 4.591 0 1 EJAF Cc1cc(C[C@H]2CCC[C@@H]2NCc2ccc(C(F)(F)F)cc2)on1 299842328 GBJFNCSGDBCGMR-PBHICJAKSA-N 338.373 4.503 0 1 EJAF Cc1ccc2c3c(c4c(nc13)C(=O)[C@@H](C)[C@H]4C)-c1ccccc1C2=O 587101049 QSLNVALGBFAKDT-NEPJUHHUSA-N 327.383 4.691 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1cccnc1CC3 587107924 WUFBHLIBACDLQA-UHFFFAOYSA-N 334.378 4.607 0 1 EJAF CC[C@H](Oc1ccccc1F)c1nc2cc(OC)c(Cl)cc2[nH]1 587156539 VBGNMPWLEBQNJF-AWEZNQCLSA-N 334.778 4.894 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1c(Cl)cccc1OC)CC2=O 587461168 QBMVSTSGXPSJLQ-KRWDZBQOSA-N 346.810 4.713 0 1 EJAF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(F)cc1F 587505168 KZNFWCSTJBVKAH-SFHVURJKSA-N 344.357 4.559 0 1 EJAF COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1C 587524275 LGABXBICGXDEOU-NRFANRHFSA-N 336.431 4.897 0 1 EJAF CCC[C@@H]1CCC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587603053 KSGSUMVZENIGBW-YMTYPPQLSA-N 338.403 4.693 0 1 EJAF COc1cccc(NC(=O)c2c(C)[nH]c3ccc(F)c(Cl)c23)c1 587631831 WMCFYBMRQVKYCI-UHFFFAOYSA-N 332.762 4.530 0 1 EJAF Fc1cccc2[nH]c(-c3ccccc3Cl)c(CC3OCCCO3)c12 587633255 WYBWYUHQUGWTTH-UHFFFAOYSA-N 345.801 4.933 0 1 EJAF Cc1cc2nc(C3(c4ccccc4)CCC(=O)CC3)[nH]c2cc1Cl 587969815 AGAUAYXPKXGRHO-UHFFFAOYSA-N 338.838 4.954 0 1 EJAF C[C@]12CC[C@@H]3c4cc(-c5ccncc5)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 1857631776 CAGWQUXACULAAI-WLKUZBEYSA-N 349.474 4.671 0 1 EJAF CC(=CC(=O)O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@@H]2CC[C@@H]1C 2356550152 LRMPBLZFXZGSEB-ZXUOCUECSA-N 334.456 4.661 0 1 EJAF C[C@H]1C[C@@H](C)C[C@H]2[C@H]1c1c(O)ncc(-c3ccc(O)cc3)c1O[C@@H]2C 2356728421 JKHFIPJZPCQUBU-FSBCQLTLSA-N 339.435 4.707 0 1 EJAF CC[C@H](C(=O)NC(C)(C)C)n1c(-c2ccc(C)cc2)nc2ccccc21 95570813 ZVCYASCNHHPZIT-GOSISDBHSA-N 349.478 4.878 0 3 EJAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1C(O)(C1=CCCC1)C1=CCCC1 1654883 OBVRINWDSAUMTD-ZWKOTPCHSA-N 347.499 4.632 0 1 EJAF O=c1cc(-c2ccccc2Cl)oc(O)c1SCc1ccccc1 6580408 SFDZAIDMCIPPMR-UHFFFAOYSA-N 344.819 4.958 0 1 EJAF Oc1cc(-c2[nH]c(-c3ccccc3)nc2-c2ccncn2)ccc1Cl 28563862 NPGMXUVYVDMIQF-UHFFFAOYSA-N 348.793 4.560 0 1 EJAF CN(C(=O)Nc1cccc2c(-c3ccncc3)c[nH]c12)c1ccccc1 40564261 ISLGCOFTZOSPOV-UHFFFAOYSA-N 342.402 4.898 0 1 EJAF CCCC(=O)Nc1n[nH]c2cc(-c3ccc(SC)cc3)ccc12 49050817 RZKXFFCKOVPURJ-UHFFFAOYSA-N 325.437 4.690 0 1 EJAF C1=CCN(c2cc(Oc3ccc(-c4ccccc4)cc3)ncn2)CC1 82067865 ZFOBURMLBDVKGI-UHFFFAOYSA-N 329.403 4.702 0 1 EJAF Cc1cccc(-c2nc(N(C)CC(C)C)ncc2-c2ncc(C)o2)c1 82173008 GEMYFHVRNZCPHG-UHFFFAOYSA-N 336.439 4.508 0 1 EJAF CCN1C(=O)[C@@H](Sc2nc3ccccc3o2)c2ccccc2[C@@H]1C 95605918 IGHXOUYHWYRADI-SJCJKPOMSA-N 338.432 4.584 0 1 EJAF COC(C)(C)/C1=C\C=C(/C)CC[C@@H]2O[C@@]2(C)CC/C=C(/C(=O)O)CC1 169339434 BNCFPAONXILOEN-HDZXVZOHSA-N 348.483 4.807 0 1 EJAF CC(C)C[C@H]1Cc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586990207 JXFGUJFYSUZXGX-CYBMUJFWSA-N 343.426 4.913 0 1 EJAF Cc1cc(Br)c2[nH]c(-c3cc(F)c(C)c(F)c3)nc2c1 587133257 QXDGWRITXBLMBZ-UHFFFAOYSA-N 337.167 4.887 0 1 EJAF COc1ccc(NC(C)(C)c2nc3cc(C)c(Cl)cc3[nH]2)cc1 587201929 ZJZDQCKVHVUPCD-UHFFFAOYSA-N 329.831 4.881 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](C[C@H](C)CCCC(C)(C)O)CC2=O 587488456 JFELFHAYHGVBLO-HUUCEWRRSA-N 348.483 4.646 0 1 EJAF C[C@H]([C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21)C(C)(C)C 587817906 FKRSJOIILPYPRA-IQMDTDKHSA-N 328.269 4.846 0 1 EJAF Cc1sc2c(c1C)CCN[C@@H]2c1c(Cl)cccc1N1CCCC1 963012674 QLTPQTKLWCWCNR-GOSISDBHSA-N 346.927 4.854 0 1 EJAF CC(C)CC[C@@]1(c2ncco2)c2ccc(F)cc2C[C@H]2CCCN21 963103395 KYINLSQPKQLTND-XLIONFOSSA-N 328.431 4.514 0 1 EJAF CC(C)Oc1ccc2[nH]cc(C3=CCN(Cc4ccco4)CC3)c2c1 1857547610 PSTGWVGEODYPRC-UHFFFAOYSA-N 336.435 4.837 0 1 EJAF CCCOc1cc2c(cc1[C@@H](C)c1ccc(OCC)cc1)OCO2 5785286 HXNNFWWMOWQXNB-AWEZNQCLSA-N 328.408 4.755 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@@H](O)[C@H](C)C[C@@H]21 26012789 CIVSDEYXXUHBPV-MWQQHZPXSA-N 332.484 4.787 0 1 EJAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]23CC(=O)CC[C@@H]2CC[C@@H]13 27561501 XYXJJUWFVNMXOC-RPXRWTQCSA-N 330.512 4.739 0 1 EJAF CCCc1ccccc1OC[C@H](O)CN(C1CCCC1)C1CCCC1 45187661 URYWKHRFMPVDTR-OAQYLSRUSA-N 345.527 4.566 0 1 EJAF COc1cc(N[C@@H](C)CCCCNC(C)C)c2nccc(C)c2c1 84738846 LGBRZUSOZNJACC-INIZCTEOSA-N 329.488 4.521 0 1 EJAF CCCCC[C@H](C)[C@@H](C)C[C@H](C[C@H]1CCCC(=O)O1)OC(C)=O 85531017 PJIVBHBJYPHKBW-CWLKWCNXSA-N 326.477 4.647 0 1 EJAF biogenic,in-vitro Cc1c(C(=O)O)oc2cccc(OCCOc3cccc(Cl)c3)c12 98082977 VSDNYKGRPBRNAG-UHFFFAOYSA-N 346.766 4.551 0 1 EJAF Fc1cc(Br)c2c(c1)-c1nc3cccc4c3c(c1C2)CC4 587212142 FDUUEACAWSDSIB-UHFFFAOYSA-N 340.195 4.806 0 1 EJAF Nc1ccc(/C=C\c2nc3ccc(SC(F)(F)F)cc3[nH]2)cc1 587251250 DJMXSVKZMRIAKG-BAQGIRSFSA-N 335.354 4.927 0 1 EJAF Cc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C 587818510 IDZTUHXXACVLHJ-KPZWWZAWSA-N 348.259 4.829 0 1 EJAF CCc1ccc(CC)n1C[C@@H](c1cccc(Br)c1)N(C)C 587938828 CKOGWLUQHTYLOI-SFHVURJKSA-N 349.316 4.678 0 1 EJAF Cc1cc([C@@H]2c3c(F)cccc3C[C@H]3CCCN23)n(C2CCCC2)n1 963109465 UUUKKQPQQCWYSK-DYESRHJHSA-N 339.458 4.556 0 1 EJAF Cc1cc(COc2ccc(CCC(=O)O)cc2C)cc(OC(C)C)c1 1772587923 DAWIMDWFHGLNLT-UHFFFAOYSA-N 342.435 4.687 0 1 EJAF Fc1ccc(Nc2cc3nc(C4CCC(F)(F)CC4)[nH]c3cn2)nc1 1857644084 ILFUXZFFWFAQLA-UHFFFAOYSA-N 347.344 4.529 0 1 EJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(C(C)C)=C[C@@H]3C(=O)C[C@@H]12 2356687078 CNGZNZZEFGHYIH-JZVCSLHYSA-N 332.484 4.554 0 1 EJAF COc1ccc2c(c1)c1c(n2Cc2ccccc2)CCC[C@H]1CN(C)C 26671368 RLXHAWJOGOMQQU-SFHVURJKSA-N 348.490 4.680 0 1 EJAF Cc1c(OCC(C)C)ccnc1CSc1nc2ccccc2[nH]1 29479433 QPCORQHLXGXSAU-UHFFFAOYSA-N 327.453 4.593 0 1 EJAF Fc1cccc(CNc2cc(Oc3cccc4cccnc34)ncn2)c1 82068399 ZIUVIUBFGLJDCH-UHFFFAOYSA-N 346.365 4.568 0 1 EJAF c1coc(C2(c3ccco3)C[C@H]3c4ccccc4[C@H]2c2cccc[n+]23)c1 100729088 NBYOYACKEDPLKW-UGKGYDQZSA-N 340.402 4.585 0 1 EJAF C[C@H]1CC[C@H]2C(=CCC[C@]2(C)C(=O)O)[C@@]1(C)CC[C@@H](C)CC(=O)O 257530772 RGUIVLSKJWVPDX-FYYJFGSVSA-N 336.472 4.741 0 1 EJAF endogenous,in-man O=C(O)c1ccccc1/C=C\c1nc2cc(Cl)c(Cl)cc2[nH]1 586882343 ONEOAXVHYQPYNZ-WAYWQWQTSA-N 333.174 4.738 0 1 EJAF Cc1cncc2[nH]c(-c3ccc4ccc(Cl)c(Cl)c4n3)nc12 587083381 QXNAWOIOBQXVLY-UHFFFAOYSA-N 329.190 4.788 0 1 EJAF Cc1ccc2c3c(c4c(nc13)-c1cccn1CC4)-c1ccccc1C2=O 587098342 UAJVMGPOINALEI-UHFFFAOYSA-N 336.394 4.779 0 1 EJAF O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2cccc(Cl)c2[nH]1 587108434 MOOORKJHNXAHJD-UHFFFAOYSA-N 340.688 4.600 0 1 EJAF CC(C)(C)c1ccc2nc(Cc3ccccc3C(F)(F)F)[nH]c2n1 587108773 VFKFVYCOYBMJLV-UHFFFAOYSA-N 333.357 4.865 0 1 EJAF Cc1c(-c2nc3cc(Cl)ncc3[nH]2)cc(-c2ccc(F)cc2)n1C 587166022 QIDDFGNKVBSRHR-UHFFFAOYSA-N 340.789 4.731 0 1 EJAF Cc1cccc(-c2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)o2)c1 587413550 RUDZRUOFJWRAMR-HXUWFJFHSA-N 333.387 4.852 0 1 EJAF COc1cc2c3c(c1)O[C@]1(CCC[C@H](C(C)(C)C)CC1)[C@@H](C2)C3=O 587447240 OHRHGMRKJKJHAW-HTZUNMPGSA-N 328.452 4.808 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)([C@@H](C)Cc1ccccc1)CC2=O 587488667 JXTFQCOAIHIWRJ-NYHFZMIOSA-N 338.447 4.947 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(Cl)CCC2)N1 587702667 DWCPJRFXPUIICM-BJOHPYRUSA-N 344.655 4.624 0 1 EJAF CCOc1ccccc1-c1cccc(-c2nc3cncc(C)c3[nH]2)c1 587780451 UQAODLWURNFUKP-UHFFFAOYSA-N 329.403 4.999 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H]2C[C@H]3CC[C@H]2C3)N1 587823301 OYJVAWGLUIHORF-OBKFTDBVSA-N 338.264 4.600 0 1 EJAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2cc(Cl)c(F)cc2[nH]1 587926545 IIAKHSWPUQZBPU-LLVKDONJSA-N 348.805 4.915 0 1 EJAF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2c(F)cnc(Cl)c2[nH]1 587952598 ULJPKMLSNBHDFP-FOGDFJRCSA-N 325.815 4.797 0 1 EJAF Cc1ccc(C)c([C@@H]2c3ccsc3CCN2Cc2cccn2C)c1 962371980 IMUMYTIUJPQMQG-NRFANRHFSA-N 336.504 4.851 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1cccc2c1OC(C)(C)O2 963241130 LOIXDUBNSHYZKZ-YWZLYKJASA-N 337.463 4.940 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@]1(C)CCCCCCC(=O)O 963242366 PLWKEJXRNSIPSV-UWJYYQICSA-N 331.500 4.984 0 1 EJAF C[C@H]1CCCC(=O)N(C)C=CCC[C@@H](C)C(=O)O[C@H](C(C)(C)C)C1 1857621827 WRIPSIKIDAUKBP-BBWFWOEESA-N 337.504 4.543 0 1 EJAF CCC(=O)[C@H](C)CCCC(C)=CC[C@H](O)C=Cc1csc(C)n1 2356332197 BSUTWIMCWXXFTI-QAPCUYQASA-N 335.513 4.948 0 1 EJAF CC(=CC=Cc1[nH]ccc1Cl)c1cc2c(c(=O)o1)C(C)(C)[C@@H](C)O2 2356496032 BWWOPVHQIVCIES-GFCCVEGCSA-N 345.826 4.797 0 1 EJAF COC(=O)C(C)=CCCC(C)=CCCC(C)=CCCC1=CC(=O)OC1 2356512552 XTTOUTDTAZYKBT-UHFFFAOYSA-N 346.467 4.822 0 1 EJAF COc1cc(C=CC(=O)O)ccc1OCC=C(C)CCC=C(C)C 2356787988 WAHYZVVZFNUXSC-UHFFFAOYSA-N 330.424 4.865 0 1 EJAF O[C@H](c1cccc(OCc2ccc3ccccc3c2)c1)c1nccs1 13822687 NWEUWFWKUVBVEY-HXUWFJFHSA-N 347.439 4.957 0 1 EJAF Cc1c(N2CCOCC2)nc2ccc(Cl)cc2c1-c1ccccc1 32067752 XIPISGAGLNSPPU-UHFFFAOYSA-N 338.838 4.700 0 1 EJAF Nc1ccccc1NC(=O)/C=C/c1ccc(CNc2ccccc2)cc1 40762562 PIAKRGUNXVVLPK-CCEZHUSRSA-N 343.430 4.533 0 1 EJAF CC(C)C(=O)Oc1ccc([C@@H](OC(=O)C(C)C)c2ccccc2)cc1 40874604 YUOBVIZLMFXOKE-IBGZPJMESA-N 340.419 4.537 0 1 EJAF FC(F)(F)c1ccc(SC[C@@H](c2ccccn2)c2c[nH]cn2)cc1 64553480 MLAPUIMOWWEFIC-AWEZNQCLSA-N 349.381 4.748 0 1 EJAF CCCCCn1cc(C(=O)Nc2ccccc2)c(=O)cc1C(C)(C)C 95552685 QAILTYMAZIQAFM-UHFFFAOYSA-N 340.467 4.588 0 1 EJAF Cc1cc2c3ccccc3n3c2c2c1O[C@]1(C)C[C@H]2[C@H](C[C@H]1O)C3(C)C 100827342 SIYXICWJEWHFMI-OWFNMBEASA-N 347.458 4.857 0 1 EJAF endogenous,in-man Cn1c([C@@H](OC(C)(C)C)C(=O)O)c(-c2ccccc2)c2ccccc21 147322275 SYLACGJDRCHICX-LJQANCHMSA-N 337.419 4.786 0 1 EJAF CC(C)(C)c1cc([C@H](O)C[C@H]2CCCCN2)c2cc(Cl)ccc2n1 169335268 SKTCLMAPVFZUBR-RDTXWAMCSA-N 346.902 4.751 0 1 EJAF FC(F)(F)Oc1cccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12 586885030 TURAEVBBDFBWJA-PXDYOCJYSA-N 336.357 4.929 0 1 EJAF C[C@H]1CCc2sc(-c3nc4c(Br)cncc4[nH]3)cc2C1 587034292 RUBUJYIVGWZXPI-QMMMGPOBSA-N 348.269 4.574 0 1 EJAF CC[C@H](Oc1ccccc1Cl)c1nc2ccc(C(C)=O)cc2[nH]1 587061201 CKDYMPIWGWQGNS-INIZCTEOSA-N 328.799 4.949 0 1 EJAF Clc1ccc(CN2CCC[C@@H]2c2nc3cc(Cl)cnc3[nH]2)cc1 587073119 BZQNHIXAUIMIOG-OAHLLOKOSA-N 347.249 4.602 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CC)(c1cc(F)ccc1F)CC2=O 587465371 CPNUXHVOJVWDHG-HXUWFJFHSA-N 346.373 4.894 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)([C@@H]1CC3CCC1CC3)CC2=O 587489304 OMAMVZQXXSIHPA-DJKPYKRZSA-N 328.452 4.895 0 1 EJAF CCC[C@H](C)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601316 RZIRGSOHMDKIBE-QKMWGZLOSA-N 326.392 4.549 0 1 EJAF CCc1ccccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587820525 PRHKGSQERDUUJS-VOJFVSQTSA-N 348.259 4.774 0 1 EJAF Cc1ccc(F)cc1[C@]1(C(F)(F)F)NCCc2ccc(F)c(C)c21 962373085 IKUCZSAEBBUCCJ-KRWDZBQOSA-N 341.323 4.533 0 1 EJAF COc1cccc2c3c(cnc12)CCN[C@@H]3[C@H]1[C@@H](C)CC(C)=C[C@H]1C 963061422 BVRKGYMWWMIAAG-DAMNHTQYSA-N 336.479 4.669 0 1 EJAF Cc1cccc(O[C@H](C)[C@@]2(C)c3c(F)cccc3C[C@H]3CCCN32)c1 963094198 LKBXVFBJDVUIBU-CDMIOBSGSA-N 339.454 4.837 0 1 EJAF CCCCOC(=O)c1c(-c2ccccc2Cl)nn2ccccc12 1772605387 BMCYYRFVHOXGSZ-UHFFFAOYSA-N 328.799 4.612 0 1 EJAF CO[C@@H]1CCCc2nc(Nc3ccc(C(F)(F)F)cc3)sc21 1857656291 KXKBUUMGVPORMN-GFCCVEGCSA-N 328.359 4.929 0 1 EJAF CCC(=O)[C@H](C)CCCC(C)=CC[C@@H](O)C=Cc1csc(C)n1 2356332192 BSUTWIMCWXXFTI-CRAIPNDOSA-N 335.513 4.948 0 1 EJAF CC[C@@H](C(=O)NC(C)(C)C)n1c(-c2ccccc2)nc2ccccc21 95599799 JEFGEFUQYQAFHQ-KRWDZBQOSA-N 335.451 4.569 0 3 EJAF Cc1ccc2c(c1)[C@@H]1[C@H](CO2)C(c2ccccc2)=NN1c1ccccc1 5823936 ZQOUCZOCNWBKAT-NFBKMPQASA-N 340.426 4.969 0 1 EJAF O=C(CCCN1[C@H]2CC[C@@H]1c1c([nH]c3ccccc13)C2)c1ccccc1 12356167 REORQBPIKFRAOM-LAUBAEHRSA-N 344.458 4.893 0 1 EJAF COc1ccc2c(Cc3ccc(C)cc3)ccc([C@@H](C)C(=O)O)c2c1 26645887 KSUTXMAMWDDDDY-OAHLLOKOSA-N 334.415 4.936 0 1 EJAF COc1ccc([C@H]2CC(=O)c3ccc(O)cc3O2)cc1CC=C(C)C 28653743 FPCMTBOAYZALFY-HXUWFJFHSA-N 338.403 4.616 0 1 EJAF biogenic O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)-c1ccsc1C3 586994074 SMXHEUVRPOEGNL-UHFFFAOYSA-N 341.391 4.785 0 1 EJAF Cc1ccc2c3c(c4c(nc13)-c1c(N)cccc1C4)-c1ccccc1C2=O 587096514 CHBSVDDTHXFKTC-UHFFFAOYSA-N 348.405 4.908 0 1 EJAF CC[C@@]1(c2ccc([C@H](C)OC)cc2)CC(=O)c2cc(C)cc(N)c2O1 587400326 MSEZPIJQDYWRKM-QKKBWIMNSA-N 339.435 4.555 0 1 EJAF CCCc1c(O)ccc2c1OC1(CC2=O)CC(c2cccc(C)c2)C1 587486925 XSOFOGORMACZCT-UHFFFAOYSA-N 336.431 4.935 0 1 EJAF COc1ccc2cc([C@@H](C)c3nc4cccc(C(=O)O)c4[nH]3)ccc2c1 587934234 FUJZVVGWUJGQLV-GFCCVEGCSA-N 346.386 4.575 0 1 EJAF CN(C)C(=O)c1ccc2nc(/C=C/c3cccc4ccccc34)[nH]c2c1 587968726 OSBPXTJZURKDBL-ACCUITESSA-N 341.414 4.588 0 1 EJAF C[C@](O)(C[C@@H]1c2ccc(F)cc2C[C@H]2CCCN21)C1CCCCC1 963107146 NWUDEPRAQRQQGW-NRSPTQNISA-N 331.475 4.609 0 1 EJAF COc1ccccc1-c1cc(-c2ccc(OC(F)(F)F)cc2)no1 1857545380 GYJZYWKODLBXEP-UHFFFAOYSA-N 335.281 4.916 0 1 EJAF O=C(Nc1cccc(F)c1)c1nc2cc(C(F)(F)F)ccc2s1 1857748528 AQUBGAQVUBGLMI-UHFFFAOYSA-N 340.301 4.707 0 1 EJAF C[C@@H]1C[C@H](C(=O)Nc2nc3cc(F)cc(F)c3s2)CC(C)(C)C1 1857774033 QJGQFNPAENAZET-ZJUUUORDSA-N 338.423 4.975 0 1 EJAF COC(=O)C=C(C)CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 2356488865 BNYWADFAGBPZJB-HRQSHJORSA-N 336.516 4.880 0 1 EJAF COc1ccccc1-c1nc(N(C)Cc2ccco2)c2ccccc2n1 4266375 ASCCQZRFMQKXQB-UHFFFAOYSA-N 345.402 4.535 0 1 EJAF CSc1ccc(Cn2cccc2C2=N[C@H](c3ccccc3)CO2)cc1 4970614 WPEGSNJINNJTOC-IBGZPJMESA-N 348.471 4.776 0 1 EJAF O=c1c2cn(CC3CCCCC3)c3ccccc3c-2nn1C1CCCC1 26578790 NKIWLLJKGUXJDD-UHFFFAOYSA-N 349.478 4.998 0 1 EJAF N=C1c2ccc(OC(F)(F)F)cc2CN1Cc1cccc2ccoc12 28948599 KROJRFASCRNBFF-UHFFFAOYSA-N 346.308 4.673 0 1 EJAF Cc1onc(-c2ccccc2)c1-c1nc(N[C@H]2CCC[C@@H](C)C2)no1 45194305 KFVNHEMIFGDWGF-DOMZBBRYSA-N 338.411 4.691 0 1 EJAF Cn1cc(-c2nsc(-c3cn(C)c4ccccc34)n2)c2ccccc21 72122818 FIWOVGNGSQYBEH-UHFFFAOYSA-N 344.443 4.856 0 1 EJAF Fc1cccc(CNc2cc(Oc3ccccc3Cl)ncn2)c1 82068421 YWJDEBSBPJJXJD-UHFFFAOYSA-N 329.762 4.674 0 1 EJAF CC[C@@H](C)Nc1ncc(-c2nc(C)c(C)o2)c(-c2cccc(C)c2)n1 82173691 ZXTRVAADYSUEEB-CYBMUJFWSA-N 336.439 4.934 0 1 EJAF CC(C)(C)[C@H](c1ccccc1)[C@@H]1C(=O)O[C@@H]2CCCCCC[C@@H]2C1=O 169714835 LJCFYBJNJHFGQX-ZSYWTGECSA-N 342.479 4.897 0 1 EJAF CO[C@]1(C)/C=C/[C@H](C(C)C)CCC2=C[C@H](C/C(C)=C/CC1)OC2=O 238764762 ZRACFAVCRYEYFL-RAKHMZKGSA-N 332.484 4.982 0 1 EJAF c1ccc(-c2nc3ccccc3n2[C@H]2CCCN3CCCC[C@H]23)cc1 299831216 NVMMFUKGNZSFJK-RTWAWAEBSA-N 331.463 4.893 0 1 EJAF Fc1cc2[nH]c([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2cc1Br 586882762 BIMMYPACZRZCBU-NOTQWWDFSA-N 349.247 4.932 0 1 EJAF Cc1cccc2nc(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)[nH]c12 586914563 ULFFEZUGTRFMMQ-UHFFFAOYSA-N 344.370 4.640 0 1 EJAF c1cnc2ccc3[nH]c(-c4ccc(-c5nccs5)s4)nc3c2c1 587022955 AJHUCLJGXRJYJE-UHFFFAOYSA-N 334.429 4.963 0 1 EJAF O=C(O)c1ccc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2c1 587051433 SLKLPYUBDNBXPK-VHSXEESVSA-N 347.201 4.839 0 1 EJAF CC[C@@H]1Cc2c(nc3c(C)ccc4c3c2-c2ccccc2C4=O)C1=O 587100003 CRWGHWCQFNXSQO-GFCCVEGCSA-N 327.383 4.520 0 1 EJAF Nc1cc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)ccc1F 587139727 RWFDXBDSTYJCPY-UHFFFAOYSA-N 333.366 4.530 0 1 EJAF Cc1c(Cl)ccc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c12 587165423 VCJWDGPHPCEKPA-UHFFFAOYSA-N 340.789 4.576 0 1 EJAF Nc1ccsc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587208618 CMBZRRPENGEAKR-UHFFFAOYSA-N 328.396 4.757 0 1 EJAF C[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351528 GPTWGDLRFRLERR-IFMALSPDSA-N 348.373 4.806 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(Cl)cc(Cl)c1)O2 587378409 ONJONIPIKVPWRR-QGZVFWFLSA-N 336.218 4.765 0 1 EJAF Cc1c(Cl)ccnc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587503941 HLPSWDQZHBAQPS-FQEVSTJZSA-N 341.838 4.803 0 1 EJAF CC[C@@]1(c2ccc(O)cc2C)CC(=O)c2ccc3c(c2O1)CCCC3 587534593 WNODTQUGEVYQJY-QFIPXVFZSA-N 336.431 4.850 0 1 EJAF Cc1ccc2c(c1)[C@]1(CCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587536019 QJJAWNKZDUVWDH-QFIPXVFZSA-N 334.415 4.517 0 1 EJAF CC1(C)CCC[C@@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587600910 BXQTVQUQEBWCTO-UWJYYQICSA-N 338.403 4.693 0 1 EJAF CC(C)c1c([C@H](C)NC(=O)OC(C)(C)C)[nH]c2c(C(=O)O)cccc12 587638892 XIYMKFPELZBRDN-NSHDSACASA-N 346.427 4.575 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CCCCCC2)N1 587820378 ZZWBUSKCBFOBDD-SJCJKPOMSA-N 338.264 4.838 0 1 EJAF COc1cc(C2(c3nc4cnc5ccccc5c4[nH]3)CC2)ccc1C 587928058 XRKQOTVJGQEWMG-UHFFFAOYSA-N 329.403 4.508 0 1 EJAF COc1ccc2c(c1)C[C@@H](c1nc3cc(C)c(Cl)cc3[nH]1)CC2 587937260 JDZFRKJSAQSUIG-ZDUSSCGKSA-N 326.827 4.806 0 1 EJAF COc1cc2c(cc1OC)[C@@H](C1=CC[C@H]3C[C@@H]1C3(C)C)N(C)[C@@H](C)C2 962634556 KSPRRHBRMXCTEZ-AEUSJWJYSA-N 341.495 4.614 0 1 EJAF CC(=O)C[C@]1(c2ccsc2)NCCc2cccc(-c3ccccc3)c21 962667838 VZSSMUCROOLXBC-JOCHJYFZSA-N 347.483 4.784 0 1 EJAF COc1ccc(OC)c2c1C[C@H](C)N[C@]21CCCCC12CCCCC2 963640596 WRVQQPPILYJBQD-KSFYIVLOSA-N 343.511 4.958 0 1 EJAF Cc1cccc(C(=O)n2cc(CNc3ccccc3)c3cccnc32)c1 1857771572 GDNSILZDWBABBY-UHFFFAOYSA-N 341.414 4.645 0 1 EJAF CC[C@H](C)C[C@H](C)C=CCC[C@@H](O)[C@@H](Cc1ccc(O)cc1)N(C)C 2356414477 KUPOHNLIXOKKCF-XHIHJMKYSA-N 347.543 4.635 0 1 EJAF CC[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@@H]4[C@@H]3CC[C@@]2(C)C1 2356595542 LGGIZFYVYSKSFW-ATSDDLQCSA-N 334.544 4.921 0 1 EJAF Cc1cc(C)cc([C@@H](O)c2nc(-c3ccc4ccccc4c3)c[nH]2)c1 61904858 HZCAWYVJOBSPKH-OAQYLSRUSA-N 328.415 4.928 0 3 EJAF Cc1ccc(CNC(=O)c2cc3cc4ccc(C)cc4nc3s2)cc1 428333 LCUNOWVDRNLSCK-UHFFFAOYSA-N 346.455 4.996 0 1 EJAF O=S1Nc2c(Cl)cc(Cl)c3c(Cl)cc(Cl)c(c23)N1 1619574 KTKFXORROXKGRW-UHFFFAOYSA-N 342.034 4.870 0 1 EJAF CC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1Br 1860734 MGWWXIKQBBOSEX-UHFFFAOYSA-N 347.237 4.684 0 1 EJAF CCCCN(CCCC)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1 14968255 GYHXZEJJZDZUEW-UHFFFAOYSA-N 340.389 4.954 0 1 EJAF CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]21C=CCO1 43206352 ACDLPCXLODOBHE-ZCPXKWAGSA-N 326.480 4.844 0 1 EJAF CCN(CC)Cc1ccc(OCCCCCCN2CCCC2)cc1 49050119 HOYGAXAMLMNITI-UHFFFAOYSA-N 332.532 4.563 0 1 EJAF CCOc1cc2c(c(OCC)c1)C(=O)O[C@H](C)CCCCCCC2 66076564 DAGBZEQHIHSYLI-OAHLLOKOSA-N 334.456 4.926 0 1 EJAF Oc1ccc2c(Nc3ccc(OCc4ccccc4)cc3)ncnc2c1 78922364 HRBWFMQKRKDQBL-UHFFFAOYSA-N 343.386 4.658 0 1 EJAF COc1ccccc1Oc1cc(N[C@H](C)CCc2ccccc2)ncn1 82067602 BIPXEJMMIVUYLN-MRXNPFEDSA-N 349.434 4.711 0 1 EJAF COc1ccc(Cl)cc1-c1cc(NCc2ccc(F)cc2)ncn1 82160779 WKEYKZFEYGXCEM-UHFFFAOYSA-N 343.789 4.557 0 1 EJAF S=C1NC(c2ccc(Cl)cc2)=C[C@H](c2ccc(Cl)cc2)N1 103184470 DCAPSROEOUXUID-CQSZACIVSA-N 335.259 4.553 0 1 EJAF O=C(O)c1cccc2nc(-c3cccc(Oc4ccccc4)c3)[nH]c12 113980980 VLXGJZOPSSMBQU-UHFFFAOYSA-N 330.343 4.720 0 1 EJAF N[C@H]1CC2(N3CCCC3)C[C@H](c3ccccc3)C1[C@H](c1ccccc1)C2 169370353 IYAJPJISYGDBLQ-VOZKMPIISA-N 346.518 4.530 0 1 EJAF CN[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C 255286649 ZBGNYXYMSKSPSB-AGUVCWSISA-N 333.560 4.614 0 1 EJAF CC(C)[C@@H]1CCc2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586990676 NLQLPEDHUFHYIK-LBPRGKRZSA-N 329.399 4.838 0 1 EJAF Cc1nc(Br)sc1-c1nc2cc(Cl)c(F)cc2[nH]1 587010779 FXVMUZAKZNRAPA-UHFFFAOYSA-N 346.612 4.550 0 1 EJAF c1ccc(Cc2ncc(-c3nc4cnc5ccccc5c4[nH]3)s2)cc1 587022475 ZLTOMIYNWMSOIE-UHFFFAOYSA-N 342.427 4.825 0 1 EJAF N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2ccc(Cl)cc2[nH]1 587081366 ZQGOQJDTVJFOPD-CYBMUJFWSA-N 345.233 4.594 0 1 EJAF O=C1c2ccccc2-c2cc(-c3ccc(O)cc3F)nc3cccc1c23 587104446 UPCFKYURUQFRIY-UHFFFAOYSA-N 341.341 4.958 0 1 EJAF CC(C)(C)c1cccc2nc(-c3ncc(Br)cc3F)[nH]c12 587157979 RRSDKPURHDYRCP-UHFFFAOYSA-N 348.219 4.824 0 1 EJAF O=C(c1ccc(COCC(F)(F)F)cc1)c1coc2ccccc12 587281120 XFGGMNRCVSGIPF-UHFFFAOYSA-N 334.293 4.743 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(CCCC[C@@H]1C1=CCCCC1)[C@@H](C2)C3=O 587446997 JQXUCAWRAFKPAI-KGVIQGDOSA-N 338.447 4.872 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](OCC)C1(CC)CC 587481221 QCTSBZJVYVSLOL-WIYYLYMNSA-N 346.467 4.664 0 1 EJAF C[C@@]1(c2ccc(Cl)c(N)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587505823 LSMFKXHTXPKKFL-FQEVSTJZSA-N 341.838 4.682 0 1 EJAF Cc1ccc(C)c2c1OCC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587535809 OECIMYPABYTDKK-QHCPKHFHSA-N 348.442 4.825 0 1 EJAF FC(F)(F)Oc1ccc2nc(COC/C=C\c3ccccc3)[nH]c2c1 587780908 LPRONJNNLIRQGU-DAXSKMNVSA-N 348.324 4.692 0 1 EJAF Cc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)s1 587849827 WFWXDPWLANBNTE-AYVTZFPOSA-N 340.261 4.582 0 1 EJAF C[C@H]1C[C@]2(c3ccccc31)c1ccsc1CCN2Cc1cccnc1 962989867 ASHWPLSKMUZALR-AOMKIAJQSA-N 346.499 4.952 0 1 EJAF CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC[C@@]4(C)OCCC[C@H]4[C@H]3CC[C@@H]2C1 2356345630 WIXLMLSHJRVECU-AIGJGIFASA-N 334.500 4.730 0 1 EJAF CCC=CCC=CCC=CCC=CCCCCCC(=O)NCCO 2356844256 NSTJYLJXTUKKJO-UHFFFAOYSA-N 333.516 4.851 0 1 EJAF COc1c(C(C)C)cc2c3c1OC(=O)[C@@]31CCCC(C)(C)[C@H]1CC2 5733713 SRVNMMQHMRWDTR-QVKFZJNVSA-N 328.452 4.748 0 1 EJAF biogenic CSc1ccnc(Nc2ccc(Cl)c(OCC=C(C)C)c2)n1 28568029 OUYLXGXALMVIFN-UHFFFAOYSA-N 335.860 4.941 0 1 EJAF CN(C)CCS[C@@H]1Cc2ccccc2Sc2ccc(F)cc21 39291693 UFKZXTCJQLJXMG-GOSISDBHSA-N 333.497 4.869 0 1 EJAF Cc1ccc2c(c1C)CN(CCn1cccc1)C[C@H]2c1ccccc1 40563804 VRMXMSUWQHYHGH-QHCPKHFHSA-N 330.475 4.753 0 1 EJAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CC1CC1 72139893 CIHOBDOHPSDNAG-LXHROKJGSA-N 326.480 4.780 0 1 EJAF Cc1ccc(Cc2cc(Cl)cnc2-c2ccccc2)c(C(=O)O)c1 96173338 XGNJXISMMUYANT-UHFFFAOYSA-N 337.806 4.999 0 1 EJAF C[C@H]1C[C@@H](C)C1N1C(=O)CS[C@@H]1c1c(Cl)cccc1Cl 169290707 MAJUFIHHLSZWON-GVCKLVBPSA-N 330.280 4.612 0 1 EJAF Cc1ccc2c(c1F)[C@@H]1CCN[C@H](Cc3cccc4ccccc34)[C@H]1N2 253694823 WHVXCZHAEQZAPK-NOXFTYBFSA-N 346.449 4.770 0 1 EJAF O=C1CCC[C@@H](c2nc3cc(Br)cc(Cl)c3[nH]2)CC1 586883505 DMYNXUNGIJQAED-MRVPVSSYSA-N 341.636 4.596 0 1 EJAF CCCCC(=O)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586991975 SDIZEFJNCAZZPG-UHFFFAOYSA-N 331.371 4.525 0 1 EJAF CCC(=O)CCc1nc2cccc3c2c(c1C)-c1ccccc1C3=O 587207416 SVXZFAMHFVWMJI-UHFFFAOYSA-N 329.399 4.666 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2CC[C@H]1C(C)C 587407881 LPSZTPZOTPKFLC-HTAPYJJXSA-N 335.447 4.656 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccccc1C(F)F)CC2=O 587465022 FCYBASVGMAMLBF-KRWDZBQOSA-N 332.346 4.989 0 1 EJAF CC[C@]1(C(F)(F)C(F)(F)F)CC(=O)c2ccc3c(c2O1)CCCC3 587496326 BIXZCNDQIBTFEH-OAHLLOKOSA-N 348.311 4.877 0 1 EJAF CC[C@]1(c2ccccc2OC)CC(=O)c2ccc3c(c2O1)CCCC3 587527495 VVUWHQNTBOZWQV-JOCHJYFZSA-N 336.431 4.845 0 1 EJAF Cc1ccc2c(c1C)[C@@]1(CCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587535892 PBAPFLQLRPJUSQ-HSZRJFAPSA-N 348.442 4.825 0 1 EJAF O=C1CCc2cc3nc(/C=C\c4cccc5ccccc45)[nH]c3cc2N1 587967039 GAHNPEHJNBHMSD-NTMALXAHSA-N 339.398 4.771 0 1 EJAF CC/C(=C\c1nc2cc(Br)cnc2[nH]1)c1ccc(C)cc1 587969000 XRTPJKUHHISFHK-XYOKQWHBSA-N 342.240 4.979 0 1 EJAF CC(C)=CCC/C(C)=C\c1nc2ccc(OCCN(C)C)cc2[nH]1 587969230 WYQZQNVCEYFZIJ-SSZFMOIBSA-N 327.472 4.653 0 1 EJAF CC(C)(CNC(=O)c1ccccc1)c1nc(-c2ccccc2)cs1 1772657310 IIDTZARQPWFPQJ-UHFFFAOYSA-N 336.460 4.518 0 1 EJAF CCOc1cccc2cc(-c3ccc(Br)cc3)c(=O)oc12 1857612327 PHMNRGKWKPYDEL-UHFFFAOYSA-N 345.192 4.621 0 1 EJAF c1ccc2c(N3CCCCC3)cc(-c3ccc4c(c3)OCO4)nc2c1 1911579748 ZIRWEISZRGNSNN-UHFFFAOYSA-N 332.403 4.621 0 1 EJAF C[C@@H]1C(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@](O)(CCc2ccoc2)[C@H]1C 2356426961 LREPCASRVXGPSK-JUYJLUJKSA-N 332.484 4.631 0 1 EJAF O=C(CCCCCCC=Cc1ccc2c(c1)OCO2)N1CCCCC1 2356486090 FAXXHNWVMKTOFF-UHFFFAOYSA-N 343.467 4.782 0 1 EJAF CO[C@]1(C)C=C[C@H](C(C)C)CC[C@](C)(CO)C(=O)CC(C)=CCC1 2356588389 SMQWSSYCOXKPKV-NRSPTQNISA-N 336.516 4.698 0 1 EJAF c1nc(NCC2CCCC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1 64466112 HOLVNBCAYHKGJL-UHFFFAOYSA-N 347.418 4.628 0 3 EJAF COc1cccc2c1-c1ccccc1[C@H](Nc1ccccc1)[C@@]2(C)O 5596728 ZIXNGCFHBHNXIY-VXKWHMMOSA-N 331.415 4.737 0 1 EJAF O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)NC1(CCCCC1)CC3 12349504 FJUPCQHIHYXXFT-UHFFFAOYSA-N 336.357 4.608 0 1 EJAF O=C(c1ccc(OCCN2CCCC2)cc1)c1cccc2ccccc12 40565082 VDFZAJZVBVLHFV-UHFFFAOYSA-N 345.442 4.545 0 1 EJAF C[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc1cccc(F)c1 72118295 GVUCDKIVMDFVHK-VIFPVBQESA-N 338.213 4.550 0 1 EJAF CC[C@@H](C)Cn1c(-c2ccsc2)nc2c(NCC(C)C)ncnc21 82177970 KOQVLMXEHTUAJI-CYBMUJFWSA-N 343.500 4.669 0 1 EJAF CC1(C)CC(=O)c2c(OC3CCCC3)sc(-c3ccn[nH]3)c2C1 202066274 BGOFIBYKEBLLEM-UHFFFAOYSA-N 330.453 4.615 0 1 EJAF Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2cc(F)c(F)cc2[nH]1 587076671 YFNRMEHUIHSANU-UHFFFAOYSA-N 344.752 4.656 0 1 EJAF Fc1ccc(/C=C\c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(F)c1 587150353 SVJCFIPEIWMIKR-KXFIGUGUSA-N 340.251 4.910 0 1 EJAF C[C@@]1(c2cc3ccccc3[nH]2)CC(=O)c2ccc3c(c2O1)CCCC3 587524111 KMNAADASVXFSSD-QFIPXVFZSA-N 331.415 4.927 0 1 EJAF CCc1ccc(C(=O)CCc2nc3c(Cl)c(Cl)cnc3[nH]2)cc1 587955831 QNDOKTURZVFNSI-UHFFFAOYSA-N 348.233 4.643 0 1 EJAF FC(F)(F)Oc1ccc(-c2ccc3ncc(C(F)(F)F)n3c2)cc1 653833274 WIBWEQRTGVQDDM-UHFFFAOYSA-N 346.230 4.919 0 1 EJAF COc1cc(O)ccc1C=CC(=O)O[C@@H]1C[C@H](C(C)(C)C)CC[C@@H]1C 2356546552 NESKYDQMVVKVSK-YXJHDRRASA-N 346.467 4.808 0 1 EJAF CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2 186954 REAVEXFBHGHERP-UHFFFAOYSA-N 342.464 4.618 0 1 EJAF Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)O)cc21 3612402 JXMRHSOBYAONNP-UHFFFAOYSA-N 334.419 4.986 0 1 EJAF Cn1c(Cc2nc(-c3cc(F)ccc3F)cs2)nc2ccccc21 7119331 JVHWUUQOTNDEKB-UHFFFAOYSA-N 341.386 4.566 0 1 EJAF CC(C)=CCC[C@@]1(C)CCc2c(cc(O)c(C(=O)C(C)C)c2O)O1 13463018 AVDVVLYQVNLDRV-FQEVSTJZSA-N 332.440 4.767 0 1 EJAF biogenic C[C@@H]1S[C@@H](c2c(Cl)cccc2Cl)N(Cc2ccco2)C1=O 42878299 IASDIJPYOACFTH-VFZGTOFNSA-N 342.247 4.749 0 1 EJAF CCCC[C@H](O)CCCC[C@H](CCCCCCC(=O)O)C(C)=O 59903742 SCMPVCDXULBAKH-ROUUACIJSA-N 328.493 4.728 0 1 EJAF Cc1cccc(Nc2nc(-c3ccnc(-c4cncnc4)c3)cs2)c1 72141407 SKJXHKVQHRQSCD-UHFFFAOYSA-N 345.431 4.714 0 1 EJAF COc1ccccc1Oc1cncc(N[C@H]2C[C@@H](C)CC(C)(C)C2)n1 82068828 JXQJSWHOJCXQIV-CABCVRRESA-N 341.455 4.904 0 1 EJAF c1ccc(Nc2nc3c(-c4nc[nH]n4)cccc3c3cscc23)cc1 84634536 HIQSWPMUNKYMHE-UHFFFAOYSA-N 343.415 4.978 0 1 EJAF CC(=O)OC[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]13C[C@H](CC[C@@H]12)[C@@](C)(O)C3 85956387 AELNFENJKQXLPW-LUCGELGGSA-N 348.527 4.713 0 1 EJAF in-man CC(=O)N1N=C(c2cccc3ccccc23)C[C@@H]1/C=C/c1ccccc1 103167609 RJURZWXFZAKQRR-JWHUVLAVSA-N 340.426 4.878 0 1 EJAF C[C@@H](O)CCCCCCCCCCCCCC[C@@H](O)CC(=O)O 219959653 ZGVQWXVMOLBGJN-QZTJIDSGSA-N 330.509 4.664 0 1 EJAF in-vitro Cc1ncsc1-c1c[nH]cc1-c1nc2ccc(C(C)(C)C)nc2[nH]1 587027547 FRWTUFINRGFYNO-UHFFFAOYSA-N 337.452 4.682 0 1 EJAF COc1cc(F)ccc1-c1cccc(Cc2nc3cccc(O)c3[nH]2)c1 587158481 FXMYPRIBUMVZEE-UHFFFAOYSA-N 348.377 4.674 0 1 EJAF Oc1ccc(Nc2cccc(-c3nc4cc(Cl)cnc4[nH]3)c2)cc1 587241395 BYTLZHHSNAUSGS-UHFFFAOYSA-N 336.782 4.728 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H]1CCc1ccccc1)O2 587404299 DKCOGQZCMUALGF-VGSWGCGISA-N 335.447 4.714 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCc3c1[nH]c1ccccc31)CC2=O 587487469 VVDHDHWXDURQMI-JOCHJYFZSA-N 347.414 4.633 0 1 EJAF C[C@@]1(c2ncc(F)cc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587508614 QBGIBSFVDYLVMI-IBGZPJMESA-N 345.801 4.634 0 1 EJAF CCOc1cc(-c2nc3ccc(Br)cc3[nH]2)ccc1C 587778081 IRZKRAXVCCOVKK-UHFFFAOYSA-N 331.213 4.700 0 1 EJAF c1cncc(COc2cccc(-c3cccc(C4CCNCC4)c3)c2)c1 1772656626 MIEHVDDMHMHFHH-UHFFFAOYSA-N 344.458 4.795 0 1 EJAF COc1cc(-c2oc(-c3ccc4c(c3)OCO4)c(C)c2C)ccc1O 1857747036 ZLBJKTHPSWPUHE-UHFFFAOYSA-N 338.359 4.673 0 1 EJAF O[C@H]1CCCc2nc3ccccc3c(NCc3cccc(Cl)c3)c21 14946490 PAKRGUABUWIYQH-SFHVURJKSA-N 338.838 4.870 0 1 EJAF O=C(O)[C@H]1CCC[C@H](NCCC=C(c2ccccc2)c2ccccc2)C1 27727707 ZKQPUXMHPHTOSO-SFTDATJTSA-N 349.474 4.741 0 1 EJAF Fc1c(F)c(F)c([C@@H]2CN3CCC[C@@H]3c3ccccc32)c(F)c1F 29235743 WWPPRIFZHGLNFP-VXGBXAGGSA-N 339.307 4.665 0 1 EJAF CC(C)Cc1ccc2c(NCCCNCc3ccco3)ccnc2c1 72126068 BWZOVFVBRUDUTM-UHFFFAOYSA-N 337.467 4.618 0 1 EJAF CC[C@@]1(C)Oc2c(NC(=O)c3cccnc3Cl)cccc2[C@@H](C)O1 103185811 ZYNSABAKIVOKFP-ADLMAVQZSA-N 346.814 4.584 0 1 EJAF CCC(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1O 169344751 GOFSKOKAVDEPME-UHFFFAOYSA-N 325.191 4.871 0 1 EJAF Cc1ccc(O[C@H](C)c2nnc(Nc3ccc(Cl)cc3)o2)cc1 169702779 PZGVXWZAHMKYPR-GFCCVEGCSA-N 329.787 4.915 0 1 EJAF Cc1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1 204019789 MUOSXYLLAREZBA-UHFFFAOYSA-N 326.403 4.612 0 1 EJAF COc1ccc(C2(CNC(=O)c3cccc(C)c3C)CCCC2)cc1 473183210 QMDISUZCYCCLBP-UHFFFAOYSA-N 337.463 4.554 0 1 EJAF Cc1ccc(C)c2[nH]c(CCNc3ccc(Br)cc3)nc12 586995795 PDYXAWHUECQFQW-UHFFFAOYSA-N 344.256 4.597 0 1 EJAF Cc1nc(-c2ccc(Cl)cc2)sc1-c1nc2cc(F)cnc2[nH]1 587014926 ULNKRTMXXPSUQR-UHFFFAOYSA-N 344.802 4.849 0 1 EJAF N=c1[nH]c(-c2cccc(-c3nc4cc(Cl)cc(F)c4[nH]3)c2)cs1 587022558 YYEZUZHXDBIMGL-UHFFFAOYSA-N 344.802 4.558 0 1 EJAF C[C@@H]1CCc2sc(-c3nc4cnc(Br)cc4[nH]3)cc2C1 587033157 FOJGDNVPCOHNTC-MRVPVSSYSA-N 348.269 4.574 0 1 EJAF Fc1cc(Cc2nc3cc4c(cc3[nH]2)OCO4)ccc1-c1ccccc1 587145859 SWJPJGPEPYCCLK-UHFFFAOYSA-N 346.361 4.689 0 1 EJAF CC(C)(C)c1ccc2nc(-c3cc(F)cc(Br)c3)[nH]c2n1 587160851 FSMKIGYPAAHRDC-UHFFFAOYSA-N 348.219 4.824 0 1 EJAF COc1cc2c3c(c1)O[C@@](c1ccccc1)(C1CCCCC1)[C@@H](C2)C3=O 587446025 ROVACTGHTKPTPL-CVDCTZTESA-N 348.442 4.918 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(CCc1ccccc1F)CC2=O 587469153 XBEPZQBSUJMIOX-OAQYLSRUSA-N 342.410 4.841 0 1 EJAF CCCCO[C@H]1C[C@@]2(CC(=O)c3ccc(O)c(CCC)c3O2)C1(C)C 587482051 RCDOKKXOCUIFAY-RXVVDRJESA-N 346.467 4.664 0 1 EJAF CC1([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CCCCC1 587602682 KXXXPAWDDFJNGO-XLIONFOSSA-N 338.403 4.693 0 1 EJAF CCCC[C@]1(CC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604229 VJUDMIFONHDEPP-PXNSSMCTSA-N 326.392 4.693 0 1 EJAF Cc1csc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587845207 CWWNOFBKYAOSCQ-RFAUZJTJSA-N 340.261 4.582 0 1 EJAF O=C(n1nc2cc1Oc1ccc(F)cc1-2)C12CC3CC(CC(C3)C1)C2 587876006 XVASFUVDDSRFGS-UHFFFAOYSA-N 338.382 4.652 0 1 EJAF COc1ccc2c(c1)C[C@@H](c1nc3ccc(OC(C)C)cc3[nH]1)CC2 587947033 QQESINMCKXMZGA-HNNXBMFYSA-N 336.435 4.631 0 1 EJAF CC(C)CC[C@]1(c2ncco2)c2ccc(F)cc2C[C@H]2CCCN21 963103400 KYINLSQPKQLTND-YLJYHZDGSA-N 328.431 4.514 0 1 EJAF O=C(O)c1cc(/C=C/c2c(Cl)cccc2Cl)cc(C(=O)O)c1 1772647311 XQEDTVHMVMOUCM-SNAWJCMRSA-N 337.158 4.560 0 1 EJAF Fc1ccccc1C1=N[C@@H](C2CC2)C(=S)Nc2ccc(Cl)cc21 1857753651 LKGPDMRXMQWPFR-INIZCTEOSA-N 344.842 4.848 0 1 EJAF c1ccc2cc(-c3nnc(N4CCC4)cc3-c3ccncc3)ccc2c1 1911580740 NSIQFTBMQJYJFK-UHFFFAOYSA-N 338.414 4.569 0 1 EJAF CN(C)C(=O)c1ccc2c(c1)[C@H]1[C@H]([C@H]3CC[C@@H]1C3)[C@H](c1ccccc1)N2 3905417 PNIQDALMXTWOSU-CTDHHTNQSA-N 346.474 4.685 0 1 EJAF Cc1ncc(-c2ccc(OC(F)(F)F)cc2)c(NC2CCCC2)n1 28824781 OQDZWAYNASVLBM-UHFFFAOYSA-N 337.345 4.705 0 1 EJAF CCCCCCNC(=O)NCCC/C=C\CCCCCCC(=O)O 43073277 CQPDPYBIHJYCBO-CLFYSBASSA-N 340.508 4.628 0 1 EJAF in-vivo CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@H]1c1ccccc1Cl 53242697 OQAOOCZLZOAGHU-IBGZPJMESA-N 326.827 4.654 0 1 EJAF c1cnc2c(Oc3cncc(NCC4CCCCC4)n3)cccc2c1 82068631 SLWRVVNXDJPBGA-UHFFFAOYSA-N 334.423 4.809 0 1 EJAF Cc1ccc(-n2nc(-c3ccncc3)c(-c3ccc(F)cc3)c2N)cc1 84604188 AQJQNSDTWMNXDA-UHFFFAOYSA-N 344.393 4.631 0 1 EJAF Cc1cc(Nc2nc3cccc(-c4cccc(C(C)C)c4)n3n2)ccn1 96282546 MGIIOCCBGLHASR-UHFFFAOYSA-N 343.434 4.967 0 1 EJAF O=C(CSc1nccc(-c2ccccc2)n1)c1ccc(Cl)cc1 101275469 HYZOGDLOSDTJAO-UHFFFAOYSA-N 340.835 4.772 0 1 EJAF COc1c(C(C)(C)O)cc2c(c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2 238763376 JCERASNGKVALPA-BTYIYWSLSA-N 332.484 4.658 0 1 EJAF C[C@@H]1CCc2sc(-c3nc4ncc(C(F)(F)F)cc4[nH]3)cc2C1 587033796 MXOXBVVHLHKCIB-MRVPVSSYSA-N 337.370 4.830 0 1 EJAF Fc1c(F)c(-c2nc3ccc(Cl)cc3[nH]2)c(F)c(F)c1S 587134135 ISTVHWRQOLAJKN-UHFFFAOYSA-N 332.709 4.728 0 1 EJAF COc1cc(C)c(Cl)c(C)c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587377294 VXLLJOUKOWYFNY-MRXNPFEDSA-N 345.826 4.563 0 1 EJAF CCN(C)c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587507038 QNXHQOZJRGQGHI-OAQYLSRUSA-N 335.447 4.728 0 1 EJAF O=C1C[C@H](c2cccn2Cc2ccco2)Oc2c1ccc1c2CCCC1 587512467 OHLNPNIYDUKAMG-OAQYLSRUSA-N 347.414 4.715 0 1 EJAF COCCc1c(-c2ccc(Br)cc2)[nH]c2cc(F)ccc12 587633160 ZDDKOZWSFIETNE-UHFFFAOYSA-N 348.215 4.925 0 1 EJAF Cc1[nH]c2c(C(=O)O)cccc2c1-c1ccc(OC(F)(F)F)cc1 587637374 HSMALKGGWKTNJQ-UHFFFAOYSA-N 335.281 4.740 0 1 EJAF CCOc1cc(-c2nc3cc(Br)c(F)cc3[nH]2)ccc1C 587777678 CSXGTRWMFVBJKX-UHFFFAOYSA-N 349.203 4.839 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C)c2ccccc2)N1 587819375 MDKNOAKPUBXCSY-FMTVUPSXSA-N 348.259 4.967 0 1 EJAF Clc1ccc2c(NCCCNCc3cccs3)ccnc2c1 1857540738 CGBWRDKLQRLMOT-UHFFFAOYSA-N 331.872 4.542 0 1 EJAF O=[S@](Cc1cncs1)[C@@H](c1ccccc1)c1ccc(Cl)cc1 1857616543 VUCCVUMORSZKOG-HTAPYJJXSA-N 347.892 4.835 0 1 EJAF Oc1c(Br)ccc(Oc2ccccc2)c1Br 2356303564 XZHOTLYUONGERP-UHFFFAOYSA-N 344.002 4.710 0 1 EJAF COc1cc(C=C(C)OC(C)=Cc2ccc(O)c(OC)c2)ccc1O 2356547111 YSFQCTIEWTYEKD-UHFFFAOYSA-N 342.391 4.553 0 1 EJAF Cc1ccc2cc3c(NCc4ccc(F)cc4Cl)[nH]nc3nc2c1 4193945 AMSJPKUIBBGNTB-UHFFFAOYSA-N 340.789 4.824 0 1 EJAF CCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ncc[nH]1 13472119 IFDZBRCXMMUBPT-UHFFFAOYSA-N 340.450 4.973 0 1 EJAF Brc1cc(-c2ccccc2)c(C2=CN3CCC2CC3)o1 13766633 BNLVIXOVYRJUTA-UHFFFAOYSA-N 330.225 4.776 0 1 EJAF Nc1nnc(-c2ccccc2Nc2cccc(C(F)(F)F)c2)s1 13828127 YDSTXHKQKOVXIJ-UHFFFAOYSA-N 336.342 4.550 0 1 EJAF O=C1N(c2ccc(Cl)cc2)CC(=S)N1c1ccc(Cl)cc1 45256720 ZAJHSFRVTPBQLF-UHFFFAOYSA-N 337.231 4.767 0 1 EJAF O=C1Cc2c([nH]c3ccc(OCc4ccccc4)cc23)[C@H]2CC=CC[C@@H]12 45303141 ZSRBXTYDRKHHDB-MSOLQXFVSA-N 343.426 4.922 0 1 EJAF Cc1ccc(-c2cc3c(-c4ccc([S@](C)=O)cc4)coc3cn2)o1 45303256 QMCQYQXFDHUKGW-XMMPIXPASA-N 337.400 4.801 0 1 EJAF Cc1ccc([C@@H]2Nc3ccccc3C(=O)N2C2CCCCC2)s1 95584883 XGTQNWYDCMTLQL-GOSISDBHSA-N 326.465 4.956 0 1 EJAF O=C(CCCN1[C@H]2CC[C@H]1c1c([nH]c3ccccc13)C2)c1ccccc1 253673440 REORQBPIKFRAOM-UWJYYQICSA-N 344.458 4.893 0 1 EJAF C[C@@H](Sc1ncccn1)c1nc2ccc(Oc3ccccc3)cc2[nH]1 586962921 CHQFEPOPJAZMBY-CYBMUJFWSA-N 348.431 4.999 0 1 EJAF COc1cc(/C=C\c2nc3cccc(C)c3[nH]2)ccc1Br 586978098 WWKMGVMPLHCCQY-CLFYSBASSA-N 343.224 4.813 0 1 EJAF Cc1ccc(C)c2[nH]c([C@H](N)Cc3c[nH]c4cc(Cl)ccc34)nc12 587080626 RIXXFBQAIYMCAU-OAHLLOKOSA-N 338.842 4.557 0 1 EJAF Fc1cc(Br)ccc1-c1nc2ccc3ncccc3c2[nH]1 587143169 YZDFDHHKLSEZOZ-UHFFFAOYSA-N 342.171 4.680 0 1 EJAF C[C@]1(CC2CCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351006 FTNXVTUBVDMBBP-TZIWHRDSSA-N 340.394 4.839 0 1 EJAF CC[C@H](C)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354835 OVJXKJAXJNSZGJ-GCKAQTDUSA-N 328.383 4.695 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(CCC(F)=C(F)F)CC2=O 587460156 HALIMXLFQZFSNQ-QGZVFWFLSA-N 328.330 4.926 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(CC/C=C/CCC(C)=O)CC2=O 587489707 PNNNQGXIUDFKOE-YAQIIAKESA-N 344.451 4.774 0 1 EJAF CC[C@@]1(C2CCCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602825 LHTQUUINMYFDNC-RXVVDRJESA-N 338.403 4.693 0 1 EJAF COC(=O)c1c(C(F)(F)C(F)(F)F)[nH]c2c(C)cc(Cl)cc12 587624566 OVRZAXMANBVCKD-UHFFFAOYSA-N 341.663 4.570 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C)c2ccccc2)N1 587819379 MDKNOAKPUBXCSY-SEDUGSJDSA-N 348.259 4.967 0 1 EJAF COc1ccc(C[C@@H](C)c2nc3cccc(Cl)c3[nH]2)cc1OC 587926104 IERHAVODEGWMHH-LLVKDONJSA-N 330.815 4.580 0 1 EJAF COc1ccc(O)n1-c1ccc(Oc2ccc3c(c2)CCC3)c(F)c1 587944826 IPEICBMKJKHCHT-UHFFFAOYSA-N 339.366 4.612 0 1 EJAF O=C(O)c1cccc2nc(Cc3ccccc3Oc3ccccc3)[nH]c12 587949810 KUZYBMJMQASLLA-UHFFFAOYSA-N 344.370 4.644 0 1 EJAF CN(C)c1cccc(C(=O)Nc2cccc(Oc3cccc(O)c3)c2)c1 1857749630 IVEYWNBJYWJKIA-UHFFFAOYSA-N 348.402 4.503 0 1 EJAF FC(F)(F)c1ccccc1-c1nccc(NCc2cccs2)n1 4266206 YHBFZFJWGQUQDJ-UHFFFAOYSA-N 335.354 4.836 0 1 EJAF C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCC[C@@H](C)C3)[C@@H]12 28008166 KDTXPLWOUMFWJY-UOUVBWGTSA-N 347.543 4.503 0 1 EJAF Cc1cc([C@H]2[C@@H](c3ccc(Cl)c(C)c3)C[C@@H]3CC[C@H]2N3C)on1 72106031 ZSEXNBSYJGXEIW-MGTHKWJCSA-N 330.859 4.679 0 1 EJAF Clc1ccccc1Oc1cncc(C2=C[C@H]3CNC[C@H](C2)C3)c1 101576417 DMDHFLXQSOBORU-KBPBESRZSA-N 326.827 4.540 0 1 EJAF Cc1[nH]c(C(=O)Nc2ccccc2Cl)cc2c3ccccc3nc1-2 101765551 MKJMSXUVSIOBHZ-UHFFFAOYSA-N 335.794 4.882 0 1 EJAF Cn1ccc2c(-c3ccc4c(c3)OCCO4)cc3c(c21)[C@@H]1CC[C@@H]3C1 102055814 KPIWGUPVLCXABH-UKRRQHHQSA-N 331.415 4.981 0 1 EJAF Oc1ccc(-c2ccc3c(c2)[C@@](O)(C(F)(F)F)c2ccccc2-3)cc1 144748318 FDZDIJRWYDIWHF-LJQANCHMSA-N 342.316 4.838 0 1 EJAF CCCC(=O)[C@H]1CC[C@@H]2[C@H]3CN=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 169714183 SODBQLTWTNWFFE-OLOCUOQDSA-N 343.511 4.628 0 1 EJAF Cc1nc(C2CC2)sc1-c1nc2cc(Cl)nc(Cl)c2[nH]1 587012074 MZHNSQBTLVNJSQ-UHFFFAOYSA-N 325.224 4.574 0 1 EJAF C[C@@H]1CCCC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587355981 XLCOPKDQMRQKNQ-WHIIXXIBSA-N 340.394 4.839 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cccn1CCC(C)C)CC2=O 587471277 PMVLAFVBOOYOIG-FQEVSTJZSA-N 341.451 4.899 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCCCCC2)N1 587816830 DUEGRIMKVFHCGL-NSHDSACASA-N 326.253 4.672 0 1 EJAF Cc1ccsc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587843247 HSHPWMBMHBWLCX-OTYXRUKQSA-N 340.261 4.582 0 1 EJAF Cc1cc(C)c([C@]2(c3ccccc3)NCCc3c(C)ccnc32)cc1C 963071378 RJXQXLUPTQAUJE-DEOSSOPVSA-N 342.486 4.753 0 1 EJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@H]2c1nc2cc(F)ccc2s1 963110577 QPKDIBYLAOBBOO-KSSFIOAISA-N 342.414 4.684 0 1 EJAF CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(C)C)n2)cc1F 1772642120 SOVPNJLVDSVFLN-FQEVSTJZSA-N 345.462 4.548 0 1 EJAF CC(=O)O[C@]12CC[C@H](C)[C@@H]1[C@@H]1[C@H](C(C)=CCC=C(C)C)C[C@@H](O)[C@@]12C 2356485807 UDHWEAKXOZWSLH-BDTKQLCPSA-N 346.511 4.654 0 1 EJAF COc1c2c(c3ccoc3c1OC)O[C@H](c1ccccc1)C[C@H]2OC 13480421 OSXFHLNKPJHDAP-LSDHHAIUSA-N 340.375 4.661 0 1 EJAF biogenic CCc1nc2cc(C(C)C)c(-c3ccc(Cl)cc3)cc2c(=O)[nH]1 13679436 SMYWPERQFSVUNS-UHFFFAOYSA-N 326.827 4.929 0 1 EJAF CN(C)Cc1ccc(-c2cncc(-c3ccc(CN(C)C)cc3)c2)cc1 26259921 RSUGJLWBUALIJZ-UHFFFAOYSA-N 345.490 4.539 0 1 EJAF Cc1cc(C)cc(COC[C@@H](N)C(c2ccccc2)c2ccccc2)c1 29556892 WWBFKWXDEJRSHS-HSZRJFAPSA-N 345.486 4.979 0 1 EJAF C/C(=C\[C@H](O)C[C@@](C)(O)CCCc1ccoc1)C/C=C/c1ccoc1 34275607 ANFXHQVLQPXUBX-LXPYCGGJSA-N 344.451 4.747 0 1 EJAF CC[C@@H](C)Cn1c(C2CC2)nc2c(NCc3ccccc3C)ncnc21 82180536 ADJYDGZBIPFUPH-CQSZACIVSA-N 349.482 4.670 0 1 EJAF CC(C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4CCC=C4[C@]2(CCC(=O)O)[C@@H]1NC3 238738189 RVEHXCTUKLDIGQ-IUSKLVQGSA-N 345.527 4.628 0 1 EJAF O=C(NCCCCCCn1ccc2ccccc21)Oc1ccccc1 473127210 VCBRDEPSMWRLKF-UHFFFAOYSA-N 336.435 4.990 0 1 EJAF Cc1nc(-c2ccccc2)sc1Cc1nc2cc(Cl)ncc2[nH]1 587010765 BJAHKDFZDPGZHO-UHFFFAOYSA-N 340.839 4.634 0 1 EJAF Fc1cc2[nH]c(-c3ccc(-c4nccs4)s3)nc2c(F)c1F 587023550 LSLUJKBUUBBCMO-UHFFFAOYSA-N 337.351 4.832 0 1 EJAF O=C1c2ccccc2-c2cc(-c3cccc(O)c3F)nc3cccc1c23 587103668 MUYBLGKMTRGRFG-UHFFFAOYSA-N 341.341 4.958 0 1 EJAF COc1cccc(-c2cc(CC3COC3)nc3c2oc2ccccc23)c1 587366233 MYLABDFLKBSOMB-UHFFFAOYSA-N 345.398 4.846 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCSc3ccc(Cl)cc31)O2 587414031 KCOQWGMTIHUURC-GOSISDBHSA-N 345.851 4.587 0 1 EJAF O=C1C[C@@H](c2cc(F)cc3cccnc23)Oc2c1ccc1c2CCCC1 587510153 VDIFAVLVJTWWML-FQEVSTJZSA-N 347.389 4.959 0 1 EJAF Cc1cc(Cl)cc2c(CC(=O)O)c(-c3cc(F)cc(F)c3)[nH]c12 587624442 JOXDCGRRSAENIR-UHFFFAOYSA-N 335.737 4.702 0 1 EJAF CC(C)(C)c1c(-c2ccc(F)cc2)[nH]c2ccc(S(C)(=O)=O)cc12 587648966 FGMJMNKHJSWASC-UHFFFAOYSA-N 345.439 4.675 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](CCC(F)(F)F)N1 587709042 HLOZKDMHKAJVQK-XCBNKYQSSA-N 340.158 4.506 0 1 EJAF C=Cc1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587817151 AIIZRAWXTDIPBK-VOJFVSQTSA-N 346.243 4.855 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CC(C)(C)CC2)N1 587817534 LSRALYNHXRAJFH-DIFFPNOSSA-N 338.264 4.694 0 1 EJAF COc1cccc([C@H](C)Nc2cc(-c3ccc(C)cc3)nc(C)n2)c1 653760499 BXKBODIOPPPLAK-HNNXBMFYSA-N 333.435 4.942 0 1 EJAF Cc1cc2c(cc1-c1cc(C(=O)O)no1)C(C)(C)[C@H](C)CC2(C)C 13557582 UWSDSQVGPVPJRF-GFCCVEGCSA-N 327.424 4.943 0 1 EJAF CCc1nc(Oc2cc(C)ccn2)c(CC)nc1NC(CC)CC 28956140 UJPIOHATYVOVOE-UHFFFAOYSA-N 328.460 4.698 0 1 EJAF N=C(Nc1ccc2c(c1)N(C1CCCCC1)CC2)c1cccs1 73390209 MMLFTYMILUDDSF-UHFFFAOYSA-N 325.481 4.881 0 1 EJAF Cc1cccc(Cc2c(C)nc3c(-c4ccccc4)c(C)nn3c2O)c1 239306143 GMADSPQBBPTDPY-UHFFFAOYSA-N 343.430 4.618 0 1 EJAF C[C@H]1CCN(c2ccc(N)cc2C(=O)c2ccc(Cl)cc2)C[C@H]1C 253632657 ABNKAKWWMJPJRC-UONOGXRCSA-N 342.870 4.636 0 1 EJAF O=C(CCCCCCc1nc(-c2ccc(F)cc2)no1)C(F)(F)F 473133689 AWNDMRWNHZGCTG-UHFFFAOYSA-N 344.308 4.500 0 1 EJAF CC(C)(C)c1ccc2nc(C3(c4ccccc4)CCC(=O)CC3)[nH]c2n1 586877660 JNCICVQCHLNLOR-UHFFFAOYSA-N 347.462 4.685 0 1 EJAF CCc1ccc2nc([C@H](N)Cc3c[nH]c4cc(Cl)ccc34)[nH]c2c1 587081257 YOLONIBIHUWCKE-OAHLLOKOSA-N 338.842 4.503 0 1 EJAF Fc1cnc(Cl)c2[nH]c(-c3cc(Cl)nc4ccccc34)nc12 587085591 VTLMPVBPGCPSIP-UHFFFAOYSA-N 333.153 4.619 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)CC[C@@H](C(F)F)C3 587104045 QEZBCIPOJXFJBF-LLVKDONJSA-N 335.353 4.816 0 1 EJAF Cc1ccc2nc([C@H](NC(=O)OC(C)(C)C)C3CCCC3)[nH]c2c1C 587226802 TUIKSZPRZGWYGC-QGZVFWFLSA-N 343.471 4.936 0 1 EJAF COc1ccc(C)cc1NCCCc1nc2ccc(Cl)cc2[nH]1 587229345 VVYYJXXSABXTGD-UHFFFAOYSA-N 329.831 4.578 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1-c1ccc(O)cc1)O2 587403111 FQVUDFHVWLNSAM-OAQYLSRUSA-N 345.398 4.656 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(Cl)cc1Cl)[C@@H](C2)C3=O 587418497 IMHDISGZULWULY-UGSOOPFHSA-N 349.213 4.665 0 1 EJAF CCCc1c(O)ccc2c1OC1(CCC(C(F)(F)F)CC1)CC2=O 587464764 XNUUFENGOFBFFT-UHFFFAOYSA-N 342.357 4.801 0 1 EJAF CC(C)CO[C@@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1(C)C 587523333 LHDCLQKUHBTMQX-KNQAVFIVSA-N 342.479 4.741 0 1 EJAF Cc1ccc2c(c1)OCCC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587535582 LUPXBRCCCVUNTD-QHCPKHFHSA-N 348.442 4.907 0 1 EJAF CCOC(=O)Cc1[nH]c2ccc(F)c(Cl)c2c1-c1cccc(F)c1 587630568 LMDZMJODNXIMOK-UHFFFAOYSA-N 349.764 4.872 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(-c3ccc(F)cc3)c(S(C)(=O)=O)c2c1 587642600 OLEOFYIIBWKFCF-GFCCVEGCSA-N 345.439 4.891 0 1 EJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CC1CC1 587857890 BYBBLBIDANIASV-UHFFFAOYSA-N 339.222 4.696 0 1 EJAF O=C(O)c1ccc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c2c1 587960605 FLYJRWFNFFTIQL-UHFFFAOYSA-N 328.371 4.519 0 1 EJAF CC(=O)[C@@H]1C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCc1ccoc1 2356419274 MFZHFXAJYFFGAC-NJYSJTHYSA-N 332.484 4.631 0 1 EJAF COc1ccc(-c2ccc3c(=O)cc(-c4ccsc4)oc3c2)cn1 61948099 COBRSVSKSOYVIQ-UHFFFAOYSA-N 335.384 4.592 0 3 EJAF C[C@@]1(CCCO)CCCCCCCCC[C@@](C)(CCCO)C1=O 5538607 QTRIRBZOTPYUMA-PMACEKPBSA-N 326.521 4.638 0 1 EJAF c1ccc(-c2cc(-c3ccc(OCN4CCCCC4)cc3)no2)cc1 28379261 XKYKFIXDDJWGIB-UHFFFAOYSA-N 334.419 4.831 0 1 EJAF O=C(O)COc1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1 49067378 KEASKUUZRHZPFM-UHFFFAOYSA-N 338.403 4.622 0 1 EJAF Nc1nc(-c2ccc(Cl)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1 66112248 VXRPGIAZNJDSSJ-UHFFFAOYSA-N 337.732 4.998 0 1 EJAF Cc1cccc(NC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)c1 96273825 PZPIHPWBSGLFFH-UHFFFAOYSA-N 332.407 4.702 0 1 EJAF CN(C)[C@H]1CC[C@H](c2ccc(OCCCN3CCCCC3)cc2)CC1 101437359 NBCFVKKQKAXINS-TYKWCNGQSA-N 344.543 4.529 0 1 EJAF CCCc1cc(=O)oc2cc(OC(C)C)c3c(c12)OC(C)(C)C=C3 169336475 KVBGZHOKWTYZRB-UHFFFAOYSA-N 328.408 4.717 0 1 EJAF O=C(Nc1cccc(Cl)c1)[C@@H]1CCc2ccc3ccccc3c2O1 169348134 UAUBDHRVUNBKIF-SFHVURJKSA-N 337.806 4.826 0 1 EJAF CCO[C@H](C)c1nc(C)c(-c2nc3ccc(SC)cc3[nH]2)s1 587015052 WKRZZYHJYCMKSL-SNVBAGLBSA-N 333.482 4.814 0 1 EJAF Cc1ccc2c3c(c4c(nc13)C(C)(C)C(=O)CC4)-c1ccccc1C2=O 587101567 VFUCYEOEWBNOST-UHFFFAOYSA-N 341.410 4.548 0 1 EJAF COc1cc2nc([C@H](C)CSc3ccc(F)cc3)[nH]c2cc1F 587170178 LIBDOWCVPDQMBZ-SNVBAGLBSA-N 334.391 4.746 0 1 EJAF COCCn1cc(-c2cc3c4c(cccc4n2)CC3)c2ccccc21 587211810 WZTJRCGKHZAATH-UHFFFAOYSA-N 328.415 4.602 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Cl)cc1)(C1CC1)O2 587379958 ZEDDDEOWWDVEQC-IBGZPJMESA-N 327.811 4.501 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1ccc(F)cc1)O2 587383289 ANRQWBJIOKURKZ-JOCHJYFZSA-N 347.389 4.625 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc3sccc3s1)O2 587412861 DCSIOTJRVZFGDM-KRWDZBQOSA-N 329.446 4.734 0 1 EJAF CCOc1ccc(C)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587523548 KAJUVVJJAOROKK-OAQYLSRUSA-N 336.431 4.979 0 1 EJAF CC(=O)Nc1cccc(-c2[nH]c3ccc(F)c(Cl)c3c2C(C)=O)c1 587631793 UOLHRQLZUXRWQG-UHFFFAOYSA-N 344.773 4.788 0 1 EJAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2cccc(C)c21 1857613288 CIIBPPMDDAZVOP-UHFFFAOYSA-N 342.442 4.649 0 1 EJAF Clc1ccc(Nc2ncc3c(n2)-c2cccnc2SC3)cc1 1857613960 WFPYCJUYPFWQHB-UHFFFAOYSA-N 326.812 4.541 0 1 EJAF Cc1ccccc1NC(=O)Nc1nc([C@H](N)C2CCCCC2)cs1 61927541 FGNFDHJAHQZTCA-MRXNPFEDSA-N 344.484 4.676 0 3 EJAF COc1ccc([C@@](C)(O)c2nc(-c3ccc(Cl)cc3)cs2)cc1 61929736 KNRFCENOGUIFKZ-GOSISDBHSA-N 345.851 4.728 0 3 EJAF COc1ccc(CCCCN2CCc3c(c4ccccc4n3C)C2)cc1 13476813 SZILRACVCKXHFI-UHFFFAOYSA-N 348.490 4.568 0 1 EJAF O[C@@](c1ccc(Cl)cc1)(c1cccnc1)c1ccccc1Cl 27431495 AKDCDVNDPAZRSM-SFHVURJKSA-N 330.214 4.673 0 1 EJAF CCCCNc1nnc(COc2ccc(-c3ccccc3)cc2)s1 40393526 LKLVSSFHDMWFQH-UHFFFAOYSA-N 339.464 4.996 0 1 EJAF CC1(C)CC(=O)c2cc3n(c2C1)CCc1cc(Br)ccc1-3 40861850 QZDNEUUZQPITLL-UHFFFAOYSA-N 344.252 4.629 0 1 EJAF CC1=C2CC/C(C(=O)O)=C\CC[C@]3(C)O[C@H]3CC/C(C)=C/[C@]2(C)OC1 49111310 HUOMKQZAMCFINY-RETLBYDRSA-N 346.467 4.561 0 1 EJAF CN1CCc2c(c(-c3ccc(Cl)cc3)cn2Cc2ccccc2)C1 66252660 CXFFUFSJNZALTH-UHFFFAOYSA-N 336.866 4.845 0 1 EJAF CCCOc1nn2cc(-c3ccc(OCC)cc3)nc2c2ccccc12 72174401 PXUQHABMEUGKMM-UHFFFAOYSA-N 347.418 4.737 0 1 EJAF CC[C@@]1(C(=O)OCCc2csc(Cl)c2)[C@H](C)C1(Cl)Cl 103282933 OKXYEHAFIJMPME-UFBFGSQYSA-N 341.687 4.707 0 1 EJAF COC(=O)c1cccc(-c2nc(-c3cccc(Cl)c3)cs2)c1 317064460 MNNQNCXUROJZMG-UHFFFAOYSA-N 329.808 4.917 0 1 EJAF Cc1cc(Cc2nc3cc(F)cc(F)c3[nH]2)ccc1Br 586976422 KDSKLMRWEQURPB-UHFFFAOYSA-N 337.167 4.503 0 1 EJAF C[C@H]1C[C@@H](C)Cc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586990224 ADJCYLACRTYSFV-NEPJUHHUSA-N 329.399 4.838 0 1 EJAF Cc1ccc2c3c(cc([C@@]4(C)CCCO4)nc13)-c1ccccc1C2=O 587100693 FDDNAJYYUJMAGX-JOCHJYFZSA-N 329.399 4.780 0 1 EJAF Cc1ccc(NC2(c3nc4cc5c(cc4[nH]3)OCCO5)CCCC2)cc1 587237271 PQPXLPALJUJXDO-UHFFFAOYSA-N 349.434 4.524 0 1 EJAF CC(C)[C@@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350077 DFCVROKLDDMESW-CTNGQTDRSA-N 340.394 4.695 0 1 EJAF COc1cccc(-c2c(C)c(C(=O)O)nc3c2oc2ccccc23)c1 587367474 RXPNDXFUHKUSJK-UHFFFAOYSA-N 333.343 4.663 0 1 EJAF CCN(CC)[C@H]1CCCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587511130 JCOYBHCAMHNQBR-RBBKRZOGSA-N 341.495 4.554 0 1 EJAF Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)Nc1ccc(Cl)cn1 587627738 BJCHJUUWOYQIFD-UHFFFAOYSA-N 338.169 4.570 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC2(C)C)N1 587818100 BQGUPYPBRWXWDL-QLJPJBMISA-N 326.253 4.528 0 1 EJAF C[C@H](Cn1cc(Cl)cn1)c1nc(-c2ccc(F)c(F)c2)cs1 587922472 SDUIULCCAGNISS-SECBINFHSA-N 339.798 4.742 0 1 EJAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2ccc(F)c(C)c2[nH]1 587926531 IARRHDOURWHAIX-ZDUSSCGKSA-N 328.387 4.570 0 1 EJAF S=C(Nc1ccc(Br)cc1)Nc1ccc2[nH]ccc2c1 1239344224 ZHDOPXRESNLNMS-UHFFFAOYSA-N 346.253 4.739 0 1 EJAF COC(=O)C=C(C)C[C@H](O)[C@]1(C)C2=C(CC[C@@H]1C)C(C)(C)CCC2 2356454113 ZFYQTYYYCYTQSH-XERREHJYSA-N 334.500 4.800 0 1 EJAF CO[C@@]1(C)C=C[C@H](C(C)C)CCC2=C[C@@H](CC(C)=CCC1)OC2=O 2356570918 ZRACFAVCRYEYFL-YFVAEKQCSA-N 332.484 4.982 0 1 EJAF CN(C)CCC[C@H]1c2ccccc2Sc2ccc(Cl)cc2[C@H]1O 347703 XBNLEWFFGFWJLC-KXBFYZLASA-N 347.911 4.964 0 1 EJAF CC(=O)OC1=C(c2ccc(C)cc2)Oc2ccccc2-n2cccc21 13757571 SJEIIHOXPXOSSN-UHFFFAOYSA-N 331.371 4.567 0 1 EJAF Clc1cccc(O[C@H](c2cccnc2)[C@@H]2CCCNC2)c1Cl 43015953 RILKVQPDTVTHBN-CXAGYDPISA-N 337.250 4.508 0 1 EJAF COc1cc(CN2c3ccc(O)cc3C(C)=CC2(C)C)cc(OC)c1 45300475 HLCICOYUHDQWKF-UHFFFAOYSA-N 339.435 4.612 0 1 EJAF O[C@]1(C(F)(F)F)c2ccccc2-c2c(-c3cccnc3)cccc21 144723897 QFNIHBFXNCTFCH-GOSISDBHSA-N 327.305 4.527 0 1 EJAF FC(F)(F)Oc1ccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2c1 586883934 DSURHSZDOFMLAH-KSSFIOAISA-N 344.336 4.833 0 1 EJAF Cc1cnc(Cl)c2[nH]c([C@@H](C)CC(=O)c3ccc(Cl)cc3)nc12 587068883 FDGHNRZOOGVOGR-VIFPVBQESA-N 348.233 4.950 0 1 EJAF COc1c(F)cc(-c2nc3cccc(C(F)(F)F)c3[nH]2)cc1F 587135065 ROLUPQGKECIQNT-UHFFFAOYSA-N 328.240 4.536 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(F)c(Cl)c(Cl)c1)O2 587380962 DGISIAXMTCRRQR-CQSZACIVSA-N 340.181 4.730 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@@H]1C1=CCCCC1)O2 587407321 IBSRKDNGPOHPDD-UTKZUKDTSA-N 325.452 4.972 0 1 EJAF CC1(C)Cc2cccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2O1 587534718 FPCQHZBHCPVZKH-FQEVSTJZSA-N 348.442 4.985 0 1 EJAF CC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602611 KGTXAIZRPCMHAM-DENIHFKCSA-N 346.382 4.659 0 1 EJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1cccc(C)n1 587866122 SZTPLHHUFJXZDU-UHFFFAOYSA-N 347.340 4.660 0 1 EJAF Cc1ccc(-c2ccc(-n3nc4cc3Oc3ccc(F)cc3-4)nn2)cc1 587875997 XJYBYAASQLPCIT-UHFFFAOYSA-N 344.349 4.550 0 1 EJAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2cc(C)c(F)cc2[nH]1 587925975 DUDCWYOHYRMXEV-CYBMUJFWSA-N 328.387 4.570 0 1 EJAF O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc4cc(Cl)c(Cl)cc4[nH]1)(C3)C2 587968926 ITTIHRWVZHWXIW-JIIRDLKHSA-N 335.234 4.517 0 1 EJAF COc1nc2ccccc2cc1/C=C/c1noc(-c2ccc(F)cc2)n1 653798266 YZTXJBYPFXQBME-DHZHZOJOSA-N 347.349 4.603 0 1 EJAF Cc1c(F)ccc2c1[C@H](C1=Cc3c(ccc4ccccc34)OC1)NCC2 962092915 NZRFFFIGWFKHAE-QHCPKHFHSA-N 345.417 4.950 0 1 EJAF C[C@@H]1Cc2cc(F)ccc2[C@]12NCCc1c(Cl)cc(Cl)cc12 963104220 HVHDQQDWSBNHNH-MLCYQJTMSA-N 336.237 4.714 0 1 EJAF C[C@H]([C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 2356499876 MJGLREGOLPEPID-SCTSSVBTSA-N 346.603 4.923 0 1 EJAF COc1cc(CC2c3ccccc3C(=O)c3ccccc32)cc(OC)c1 13525002 FSBUHOSGDFDHBQ-UHFFFAOYSA-N 344.410 4.623 0 1 EJAF CN1N=C2c3ccccc3O[C@H](c3ccccc3)[C@@H]2[C@@H]1c1ccccc1 17218853 MDSIRHKMGCCZOM-ACIOBRDBSA-N 340.426 4.827 0 1 EJAF CCCCC[C@H](O)c1cccc(OCc2ccccc2C(=O)OC)c1 25986712 UMEMKEIEUVJRJR-FQEVSTJZSA-N 342.435 4.666 0 1 EJAF CCCCCCOc1ccccc1-c1nnc(N(C)NC(C)C)s1 26391417 ZQYOFJJNZAWDBZ-UHFFFAOYSA-N 348.516 4.513 0 1 EJAF O=c1oc2cc(O)ccc2c(-c2ccc(O)cc2)c1-c1ccccc1 33981835 PCZYJRSUQWHIOD-UHFFFAOYSA-N 330.339 4.538 0 1 EJAF O=C(Nc1cc(Nc2ccccc2)nc2ccccc12)c1ccco1 40897317 XCUFWMKFTNMZNJ-UHFFFAOYSA-N 329.359 4.824 0 1 EJAF Nc1cc(F)ccc1Nc1ccc2c(c1)Oc1ccccc1CC2=O 49112852 ONTQZDIDHVYBJG-UHFFFAOYSA-N 334.350 4.683 0 1 EJAF CN1[C@H]2CC[C@H]1CC(O[C@@H](c1ccccc1)c1cccc(F)c1)C2 140122033 MENSMDAKMYEQCK-ZJOUEHCJSA-N 325.427 4.557 0 1 EJAF CC[C@H]1OCCC[C@H]1c1nc2cc(Br)c(C)c(C)c2[nH]1 586914802 YDIQMXGLJSUKSE-BXUZGUMPSA-N 337.261 4.615 0 1 EJAF C/C(=C/c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2)NC1CC1 586996699 PBUOUKZWWKXVNU-KAMYIIQDSA-N 340.426 4.867 0 1 EJAF COc1c(F)ccc(F)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587503205 GBFRBXOQGOYIEB-KRWDZBQOSA-N 344.357 4.559 0 1 EJAF CC[C@]1([C@@H]2CC2(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601784 HRQXJOIVQZNMEZ-LLGFUMIMSA-N 338.403 4.549 0 1 EJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1CC1CCCCC1 587603706 QYSLGVMLTPXMQM-OALUTQOASA-N 338.403 4.693 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C2=CC=CC=CC2)N1 587818858 GBDPWLGYIXEKNI-APPDUMDISA-N 334.232 4.606 0 1 EJAF COc1ccc2c(c1)C[C@H](c1nc3cc(OC)c(Cl)cc3[nH]1)CC2 587936871 DVFUFLHNBVXQSG-GFCCVEGCSA-N 342.826 4.506 0 1 EJAF C[C@]1(c2cccc3ncoc23)NCCc2cc(-c3ccccc3)ccc21 962665954 RUCCVFPHKYKYLW-QHCPKHFHSA-N 340.426 4.904 0 1 EJAF COc1cc(C=Cc2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C 2356594635 XPDYDSQPCFQSLH-UHFFFAOYSA-N 338.403 4.778 0 1 EJAF CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@](C)(O)[C@H](O)CO 4521859 CGIHFIDULQUVJG-WTGUMLROSA-N 330.553 4.530 0 1 EJAF in-vitro Cn1c2c(c3ccccc31)CN(C/C=C\CCc1ccccc1)CC2 13526480 TZMGYAZWNMOAIK-OQFOIZHKSA-N 330.475 4.725 0 1 EJAF Cc1cc(-c2ccccc2)ccc1C(=O)N(CC1CC1)C[C@H]1CCCO1 40914310 NMKOUMAHQJAWQP-OAQYLSRUSA-N 349.474 4.693 0 1 EJAF CCOc1ccc(-c2cc(N[C@@H]3CCc4ccccc43)ncn2)cc1 82160614 WCSIHPZEEPWWGD-LJQANCHMSA-N 331.419 4.642 0 1 EJAF CC(=O)O[C@H]1CC[C@@](C)(O)[C@@H]2[C@H]3C(C)=CC[C@@H](C(C)C)[C@H]3CC[C@]12C 140461749 LGWKXZSTWSJVOW-OVMODOJMSA-N 348.527 4.734 0 1 EJAF C[C@H]1C(=O)S[C@@](C)(Cc2ccc(-c3cccc(Cl)c3)cc2)C1=O 169720220 HWEJLMISAIARBL-BLVKFPJESA-N 344.863 4.787 0 1 EJAF CCOC(=O)c1ccc2[nH]c(-c3ccc(-c4ccc(C)o4)cc3)nc2c1 586902131 ANHNSXBXMKIUAW-UHFFFAOYSA-N 346.386 4.975 0 1 EJAF CNc1c(F)cccc1-c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587135579 IFGGRUUXMCFFHK-UHFFFAOYSA-N 327.256 4.569 0 1 EJAF Fc1cccc([C@H]2C[C@H]2c2nc3cc(Cl)nc(Cl)c3[nH]2)c1F 587151816 IXAPVBLBLLKVFA-HTQZYQBOSA-N 340.160 4.814 0 1 EJAF COc1cc2nc([C@H](C)CSc3ccc(F)cc3)[nH]c2cc1OC 587170631 RYOMMJBDFGLJAA-LLVKDONJSA-N 346.427 4.615 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC=C(c3ccc(F)cc3)CC1)O2 587384945 PZFJBWJBMHSZNZ-OAQYLSRUSA-N 337.394 4.688 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1nccc3ccccc13)CC2=O 587491949 VGULANJMQGUALK-QFIPXVFZSA-N 347.414 4.774 0 1 EJAF O=C1CC2(CCC3(CCOCC3)CC2)Oc2c1ccc1c2CCCC1 587536871 XPXUHMRHQXCHHJ-UHFFFAOYSA-N 340.463 4.640 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC[C@H]2C)N1 587823774 RMIWVROLOYOBKR-UVWXRNBGSA-N 326.253 4.528 0 1 EJAF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cc3c(cc2[nH]1)OCCCO3 587952999 YVIKYRLMUJGAQF-VBQJREDUSA-N 344.455 4.771 0 1 EJAF COc1ccc2c(c1OC)[C@H](CC[C@H]1C[C@H]3CC[C@H]1C3)N(C)[C@@H](C)C2 962625310 DTSAJWJUSREGIB-WSRJKRBPSA-N 343.511 4.838 0 1 EJAF C[C@]1(c2cccc3c2CCCC3)c2c(F)cccc2C[C@H]2CCCN21 963106231 REMGBGIXVJNTNH-JPYJTQIMSA-N 335.466 4.989 0 1 EJAF Cc1cc(-c2c(-c3cccc(C)n3)nn3c2[C@@H](C)C(C)(C)C3)ccn1 1857772670 JBCUTXHXGUPSMH-OAHLLOKOSA-N 332.451 4.767 0 1 EJAF CCN(CC)C(=S)SCc1nc2cc(Cl)c(Cl)cc2[nH]1 1911583837 DWQVNHXPSQINNE-UHFFFAOYSA-N 348.324 4.730 0 1 EJAF CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 3979066 PDMMFKSKQVNJMI-VWEWRVINSA-N 344.495 4.840 0 1 EJAF COc1cccc2c1CCC[C@@H]2CCCNCCNc1ccccc1 13745363 KXJWNZITOQQZAO-GOSISDBHSA-N 338.495 4.597 0 1 EJAF CCc1nncn1-c1ccc(OCc2c(Cl)cccc2Cl)cc1 28872068 ZUTAMWIPUHPUQL-UHFFFAOYSA-N 348.233 4.716 0 1 EJAF C[C@H]1CCCCN1c1ccc(N)cc1C(=O)c1ccc(Cl)cc1 29331147 UWVPCEXXFGZELW-ZDUSSCGKSA-N 328.843 4.532 0 1 EJAF O=c1c(-c2ccccc2F)cc(-c2ccccn2)cn1-c1ccccc1 34021202 UXIVBSREKRCXPW-UHFFFAOYSA-N 342.373 4.706 0 1 EJAF O=C1CC2(N3CCCC3)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2 34751672 WGWAEYVRQPLOTP-CQNRZJDLSA-N 345.486 4.771 0 1 EJAF C[C@]1(c2ccccc2)CCN(c2ccc(C(F)(F)F)cc2)C(=O)O1 72114608 NUUXEFJESCRPHO-QGZVFWFLSA-N 335.325 4.968 0 1 EJAF CCc1cnc(-c2cnc(N(C)CC(C)C)nc2-c2ccco2)s1 82165463 UMUKKOIFXPFYJT-UHFFFAOYSA-N 342.468 4.515 0 1 EJAF Nc1nc(-c2ccccc2Cl)c(C(=O)c2ccccc2Cl)s1 113414995 VCVCDBVGXIHNOO-UHFFFAOYSA-N 349.242 4.930 0 1 EJAF O=NC=C1C=CN(CCCCCCN2C=CC(=CN=O)C=C2)C=C1 136941751 JJHFDINYNFZLOD-UHFFFAOYSA-N 326.400 4.533 0 1 EJAF COC(=O)c1cccc2nc([C@H](C)c3ccccc3C(F)(F)F)[nH]c12 587097960 MFYULSLZNDTSFK-SNVBAGLBSA-N 348.324 4.520 0 1 EJAF Cc1ccc2c3c(cc([C@H]4CCCN(C)C4)nc13)-c1ccccc1C2=O 587098923 XDWFUJYLPOEULX-HNNXBMFYSA-N 342.442 4.564 0 1 EJAF O=C1c2ccccc2-c2cc(-c3c(O)cccc3F)nc3cccc1c23 587104368 SMPHJQGDRDPYJM-UHFFFAOYSA-N 341.341 4.958 0 1 EJAF Clc1nccc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c12 587193101 SCILHCHAQZUHSP-UHFFFAOYSA-N 348.837 4.818 0 1 EJAF CCC[C@@H]1CC(=O)Cc2nc3cccc4c3c(c21)-c1ccccc1C4=O 587206045 AGXJHWLOXVWSLH-CYBMUJFWSA-N 341.410 4.845 0 1 EJAF Fc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1Br 587210666 VBQNLWBXXVLBAL-UHFFFAOYSA-N 328.184 4.902 0 1 EJAF Cc1c(Br)cc2nc(/C=C/c3ccc(N)cc3)[nH]c2c1C 587251364 DXCHRZAPICUPSL-VMPITWQZSA-N 342.240 4.695 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccn(-c3cc(C)ccc3C)c1)O2 587392398 ZDGWBLKISPRFLO-OAQYLSRUSA-N 346.430 4.691 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@H](c3ccccc3)C[C@@H](C)C1)O2 587406062 DVPAXOWZPLJPQL-ULYRPOKDSA-N 335.447 4.885 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCc3ccc(Cl)cc31)CC2=O 587462211 OBVVXEAIQIXADG-HXUWFJFHSA-N 342.822 4.805 0 1 EJAF CCC[C@]1(C2CC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587816384 XKXZVQXKIJVARC-MGPLVRAMSA-N 326.253 4.528 0 1 EJAF O=C(c1csc2c1CCCC2)n1nc2cc1Oc1ccc(F)cc1-2 587877067 YIUAHMPGUQSZFF-UHFFFAOYSA-N 340.379 4.424 0 1 EJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2cc(Cl)c(F)c(F)c2[nH]1 587930812 PWNKNHJTXYVHJK-YPMLDQLKSA-N 348.780 4.948 0 1 EJAF CO[C@@H]1OC[C@]23CC[C@H](C)[C@@](C)(CCC(C)=CC(=O)O)[C@@H]2CCC=C13 2356510306 UTAJEJCDJVHKET-OBACMBBPSA-N 348.483 4.559 0 1 EJAF O=c1c2ccccc2nc(-c2ccccc2)n1Cc1ccc(Cl)cc1 1022182 VWGDINUCTXGESF-UHFFFAOYSA-N 346.817 4.765 0 3 EJAF CCC[C@H](C)n1c(CC)nc2c(-c3ccc(OC)nc3C)ccnc21 13487173 LJMKZYRZWFWGHJ-ZDUSSCGKSA-N 338.455 4.734 0 1 EJAF Cc1cccc([C@H]2[C@@H]3C=C[C@@H](C)C[C@@H]3C(=O)N2Cc2ccccc2)c1 13814499 LSBOJLJPEIAHLS-GFRNBQLOSA-N 331.459 4.907 0 1 EJAF O=C(O)CCCCCCCCC[C@H](O)CCCCCCCC(=O)O 14492606 LLGJFHBASDGYIW-KRWDZBQOSA-N 344.492 4.758 0 1 EJAF biogenic CCCCOC(=O)Nc1cccc2c1CN(C)C[C@H]2c1ccccc1 28219426 WUNQTSWTUXBZSB-SFHVURJKSA-N 338.451 4.613 0 1 EJAF CCOC(=O)/C=C1\CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(O)C1 28968284 OGZWWKHOWAJYEN-DZFOVHIKSA-N 334.500 4.634 0 1 EJAF CC(C)CN(Cc1cccc(C(F)(F)F)c1Cl)C1CCNCC1 36093158 KBEZGSDJUWFFBK-UHFFFAOYSA-N 348.840 4.569 0 1 EJAF CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](O)[C@@](C)(CC[C@@H]21)C3 40897302 LOYIJAYETWCBAJ-QIVLDXRCSA-N 348.527 4.713 0 1 EJAF O=C(O)/C=C(\CCc1ccc(Br)cc1F)c1ccccc1 42988520 TXZZTTXGFQGOTL-GXDHUFHOSA-N 349.199 4.689 0 1 EJAF Clc1cccc(O[C@@H](c2ccncc2)C2CCNCC2)c1Cl 43024468 MGXQLLRKRSAUPY-KRWDZBQOSA-N 337.250 4.508 0 1 EJAF C[C@H]1c2cccc(O)c2CCN1CCc1ccc(Cl)c(Cl)c1 45168613 CUTCUHNFFDPVPV-LBPRGKRZSA-N 336.262 4.861 0 1 EJAF CCc1c(CC2CCCCC2)nc(SCc2ccccc2)[nH]c1=O 66102074 YOFBEVYSZVRZMO-UHFFFAOYSA-N 342.508 4.747 0 1 EJAF COc1cc(Nc2ccccc2C(=O)O)ccc1OCc1ccccc1 84704868 GKWDIJPBFKGPOI-UHFFFAOYSA-N 349.386 4.716 0 1 EJAF COc1ccc(-c2ccc(C(=O)O)cc2)cc1O[C@H]1C[C@@H]2CC[C@@H]1C2 100762181 WONHLGXBIZZDTI-XVSDVWIESA-N 338.403 4.628 0 1 EJAF CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc(Cl)c(N)c(Cl)c2)C1 101099852 XLNHYIWMMCYKBW-APPDUMDISA-N 341.282 4.616 0 1 EJAF CC(C)=CCC/C(C)=C/CNCCN[C@H]1C2C[C@@H]3C[C@@H](C2)CC1(F)C3 101871906 RAUPWPVSBDMACE-QNZPQZOHSA-N 348.550 4.775 0 1 EJAF CC(C)(C)c1ccc(-c2cc(NC[C@@H](O)c3ccccc3)ncn2)cc1 103261284 LMVMJCHTVUMGJA-HXUWFJFHSA-N 347.462 4.587 0 1 EJAF Clc1ccc(-c2nnc(Nc3ncnc4ccccc34)s2)cc1 103284155 DVQPEXKVCHWWCM-UHFFFAOYSA-N 339.811 4.545 0 1 EJAF Cc1cc2[nH]c(-c3cc(Br)ccc3Cl)nc2c(C)n1 586979862 DORVWIKMGGHNDY-UHFFFAOYSA-N 336.620 4.658 0 1 EJAF Cc1cnc2[nH]c(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)nc2c1 587067614 HIPIQGCNGNQFON-UHFFFAOYSA-N 349.821 4.746 0 1 EJAF Clc1ccc2c(c1)C[C@@H](c1nc3c(Cl)cnc(Cl)c3[nH]1)O2 587081130 SWUIDOZNEOVJSY-JTQLQIEISA-N 340.597 4.594 0 1 EJAF Fc1cc(Br)c(Cl)cc1-c1nc2cccc(F)c2[nH]1 587137069 RIHKFOUCHPKQML-UHFFFAOYSA-N 343.558 4.924 0 1 EJAF Fc1ccc2c(c1)C[C@@H](c1nc3cc(C(F)(F)F)c(F)cc3[nH]1)O2 587175256 WOOXSABVOKJMJR-AWEZNQCLSA-N 340.251 4.536 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)Cc1cc(O)ccc1C3 587205963 FNPPBQWIUMJXJM-UHFFFAOYSA-N 349.389 4.647 0 1 EJAF CCC(=O)Cc1c(CC)nc2cccc3c2c1-c1ccccc1C3=O 587206345 LEMNSOGPYIHBHU-UHFFFAOYSA-N 329.399 4.530 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)[nH]c3c(C)cc(C)cc13)O2 587397437 VNCCVCHVTNICQU-GOSISDBHSA-N 334.419 4.690 0 1 EJAF CCCC[C@@]1(c2ccccn2)CC(=O)c2ccc(O)c(CCC)c2O1 587484851 GQAYHNZRVULFIK-NRFANRHFSA-N 339.435 4.791 0 1 EJAF O=C1C[C@@H](CSCc2ccccc2)Oc2c1ccc1c2CCCC1 587533699 UTTLDOZIWZPBLL-KRWDZBQOSA-N 338.472 4.833 0 1 EJAF Cc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C 587817699 DQJYAROZZPBHFB-KZULUSFZSA-N 348.259 4.829 0 1 EJAF CCc1ccccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587820523 PRHKGSQERDUUJS-BBATYDOGSA-N 348.259 4.774 0 1 EJAF C[C@]1(c2ccc(F)cc2F)c2ccsc2CCN1Cc1ccco1 962700236 CIBKEPOYOUFJJG-IBGZPJMESA-N 345.414 4.941 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@@]12CCCC[C@H]2N(CC)CC 963241732 NSKKSGSFLPPOAY-STZQEDGTSA-N 328.544 4.823 0 1 EJAF O=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCc2ccccc2C1 1857631115 RLTNZUOLRLMWPQ-UHFFFAOYSA-N 337.806 4.799 0 1 EJAF CCOC(=O)Nc1oc2cnccc2c1Nc1ccc(F)c(Cl)c1 1857770867 DHESDZYDKROQIF-UHFFFAOYSA-N 349.749 4.932 0 1 EJAF CN[C@H](C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 2356435712 MFTGIJQOGNIYMM-UZSWELDZSA-N 329.528 4.742 0 1 EJAF COc1ccc([C@@H](O)c2nc(-c3ccc(Cl)cc3)cs2)cc1 61905523 GRWHVZCCEMOQFG-MRXNPFEDSA-N 331.824 4.554 0 3 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@H](O)[C@H](C)C[C@H]21 26011794 CIVSDEYXXUHBPV-XBVQOTNRSA-N 332.484 4.787 0 1 EJAF Cc1ccc(-c2cc([C@@H](O)[C@H]3CCCCN3)c3cccc(C)c3n2)cc1 27524114 TWVNOGGCVPRTMP-NFBKMPQASA-N 346.474 4.694 0 1 EJAF CC1(C)[C@@H](O)CC[C@]2(C)C[C@H](Cc3cccc(C(=O)O)c3)CC[C@H]12 29391376 XUUINXDWHYSYFH-CQSHLORDSA-N 330.468 4.531 0 1 EJAF O=C(O)c1cnc2sccc2c1Nc1ccc(Br)cc1 40379445 DLOHPEWEDDJUTB-UHFFFAOYSA-N 349.209 4.501 0 1 EJAF CCCCc1cc(NCc2ccncc2)nc(Nc2ccccc2)n1 45193945 RZEIYPAYOSMNHV-UHFFFAOYSA-N 333.439 4.570 0 1 EJAF Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)C[C@@H]1C=CC=C[C@H]1C2 84653584 MRJWIGZQEVOJBB-STQMWFEESA-N 341.863 4.672 0 1 EJAF CCCC(Br)(CCC)c1nc2c(Cl)ccnc2[nH]1 586970147 AOEZLQYQEQRGKS-UHFFFAOYSA-N 330.657 4.802 0 1 EJAF Cc1ccc2c3c(c4c(nc13)-c1[nH]ccc1CC4)-c1ccccc1C2=O 587095839 BQVONSVNEJZIGW-UHFFFAOYSA-N 336.394 4.848 0 1 EJAF N[C@@H](Cc1c[nH]c2ccc(F)cc12)c1nc2cc3ccccc3cc2[nH]1 587175468 SMTYTNLACRXSBV-KRWDZBQOSA-N 344.393 4.579 0 1 EJAF CCc1ccc2nc(-c3cccnc3NCc3ccccc3)[nH]c2c1 587230727 YBEGYMAZOARJGV-UHFFFAOYSA-N 328.419 4.799 0 1 EJAF O=C1C[C@]2(CC[C@H]2OCc2ccccc2)Oc2c1ccc1c2CCCC1 587522666 JTYBWMUQINJLQM-GGAORHGYSA-N 348.442 4.649 0 1 EJAF COc1ccc(-c2[nH]c3ccc(F)c(Cl)c3c2CN(C)C)cc1 587631196 XKCHHRCRZWCLHH-UHFFFAOYSA-N 332.806 4.698 0 1 EJAF CC(C)[C@@H]1CCC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587824168 UWPWCWDHTNWGFO-ZUCKAHLUSA-N 340.280 4.774 0 1 EJAF CC(C)(C)c1ccc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c2n1 587951639 XFFDEYJBDFJAHX-UHFFFAOYSA-N 339.483 4.741 0 1 EJAF COc1ccc(-c2oc3cc(O)ccc3c2-c2ccc(O)cc2O)cc1 1772616127 VHYNASVZESHRKX-UHFFFAOYSA-N 348.354 4.892 0 1 EJAF Cc1ccc2c(c1)[C@@H]1CCN[C@H](Cc3cccc4ccccc34)[C@@H]1N2 40460545 UBWSICCCWLIMEQ-WWPVKYPJSA-N 328.459 4.631 0 1 EJAF Cc1ccccc1-c1cc2c(cn1)nc(NCc1ccccc1F)n2C 75414121 FMULVXCOORUCOI-UHFFFAOYSA-N 346.409 4.695 0 1 EJAF Clc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1 95559542 QHJZTYYNXIQQNW-UHFFFAOYSA-N 339.291 4.554 0 1 EJAF CC(C)C[C@H](O)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 586900249 BRJUHPJMIHQYIB-JTQLQIEISA-N 340.267 4.680 0 1 EJAF Cc1cnc(Cl)c2[nH]c(-c3ncsc3-c3ccccc3)nc12 587028664 ZHFYLNXPIIIKSE-UHFFFAOYSA-N 326.812 4.710 0 1 EJAF Fc1ccc2[nH]c(-c3cc4c(s3)CCC4)nc2c1Br 587034376 TXNFIZDDOHAWHE-UHFFFAOYSA-N 337.217 4.682 0 1 EJAF C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(Cl)cnc2[nH]1 587114439 UIGBLMGIDGGKDB-SECBINFHSA-N 339.748 4.976 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H](C)CC2(C)C)N1 587818416 CZVBCNJWTCOMFP-RLFDGXBXSA-N 340.280 4.774 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C2=CC=CC=CC2)N1 587823527 PVPOGWQCVIYZGI-APPDUMDISA-N 334.232 4.606 0 1 EJAF C[C@H]1CCC[C@@H](C)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587824042 TUJGYVMYUSIVIQ-UZTWBRENSA-N 340.280 4.774 0 1 EJAF COc1ccc(-c2cc3c(NCc4ccccc4)ncnc3o2)cc1 1772587128 QQFYEVBPQHZGQK-UHFFFAOYSA-N 331.375 4.511 0 1 EJAF COc1c(O)c(C(C)C)cc2c1[C@@H]1[C@@H](C(=O)O)CCC(C)(C)[C@@H]1CC2 2356505731 NNMDIMWITXQKTK-YSVLISHTSA-N 346.467 4.691 0 1 EJAF COC(=O)C[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356708555 UCSNJCLUEXCBAM-GTDRHXQLSA-N 348.527 4.569 0 1 EJAF CCc1ccc2c(c1)NC(=O)[C@@]2(C)Cc1ccc(OC(F)(F)F)cc1 61902832 SSFUZXGPOSBHML-SFHVURJKSA-N 349.352 4.600 0 3 EJAF O=c1cc(C(c2ccccc2)c2ccccc2)oc2cc(O)ccc12 13797586 VVMXRAGTHNZYRJ-UHFFFAOYSA-N 328.367 4.679 0 1 EJAF in-vivo CSc1ccnc(CSc2nc3cc(OC(C)C)ccc3[nH]2)c1 26577620 AYURXYQPKDJRGD-UHFFFAOYSA-N 345.493 4.759 0 1 EJAF CN1CCC[C@@H](CN2c3ccccc3Sc3cc(F)ccc32)C1 28821631 VKZAEMFMJPGDDK-CQSZACIVSA-N 328.456 4.770 0 1 EJAF O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1-c1ccccc1 34821301 HJJSPSQPNUUZPI-UHFFFAOYSA-N 346.817 4.630 0 1 EJAF CC[C@H](C)c1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1 73297865 NCIHCGHFAWJELZ-JTQLQIEISA-N 349.360 4.709 0 1 EJAF O=C(Nc1ccc([C@H]2CCCNC2)cc1)c1ccc(Cl)cc1Cl 117723373 GNGDWVOUIXYLKP-ZDUSSCGKSA-N 349.261 4.713 0 1 EJAF Cc1[nH]c(-c2ccccc2Oc2ccc(Cl)cc2)cc1C(N)=O 226085864 VYHWNVJEEBHTKR-UHFFFAOYSA-N 326.783 4.535 0 1 EJAF Cc1cccc(-c2ccccc2)c1-c1nc2ccc(C(=O)O)cc2[nH]1 586880141 ZHZNEXWJMARKIR-UHFFFAOYSA-N 328.371 4.904 0 1 EJAF Cc1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)ccn1 586987779 FVRFKZYKEKOOTJ-UHFFFAOYSA-N 338.366 4.522 0 1 EJAF C[C@H]1Cc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)[C@H](C)C1 586990230 ADJCYLACRTYSFV-VXGBXAGGSA-N 329.399 4.838 0 1 EJAF Clc1ccc(-c2nc3ncc(Cl)c(Cl)c3[nH]2)nc1Cl 587084753 SIJHXKRDCZOZAX-UHFFFAOYSA-N 333.993 4.634 0 1 EJAF CC[C@@H](Oc1ccccc1F)c1nc2cc(Cl)nc(Cl)c2[nH]1 587154323 CBBDZELDHUYXBD-SNVBAGLBSA-N 340.185 4.934 0 1 EJAF COc1cccc2nc(-c3cccc(Nc4ccc(O)cc4)c3)[nH]c12 587242496 NCBOFLXOMMTEFD-UHFFFAOYSA-N 331.375 4.688 0 1 EJAF CC[C@H](C)c1ccc(OC)c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587399459 KUYXEGUTROVDLX-RNODOKPDSA-N 339.435 4.806 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(C(=O)C3CCCC3)c1)O2 587406515 SBJHDEFAHAMOPE-HXUWFJFHSA-N 349.430 4.657 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(CCc1ccc(Cl)s1)[C@@H](C2)C3=O 587449770 HCTFWUKIMZMYRD-UGSOOPFHSA-N 348.851 4.549 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc3cccnc3c1)CC2=O 587491481 SUYFBZTWGCZJGA-FQEVSTJZSA-N 333.387 4.599 0 1 EJAF CCOc1ccc(F)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587505667 PPBSKVBMKARYLE-HXUWFJFHSA-N 340.394 4.810 0 1 EJAF Cc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587815761 PUZLDIKVEZPFSF-SGTLLEGYSA-N 348.259 4.694 0 1 EJAF Cc1cc(C(F)(F)F)cnc1-n1nc2cc1Oc1ccc(F)cc1-2 587873446 BSRJWKFMPUNHDR-UHFFFAOYSA-N 335.260 4.506 0 1 EJAF CC[C@H](C)Oc1ccccc1[C@@H]1NCCc2c(OC)ccc(Cl)c21 963271540 VLVQIXFVXQDHPG-RBZFPXEDSA-N 345.870 4.761 0 1 EJAF Cc1cc(-c2nccc3c(Nc4cccc(F)c4)c(N)oc23)ccn1 1857764625 CWYFBVVDJJRQOT-UHFFFAOYSA-N 334.354 4.663 0 1 EJAF COc1cc(OC)c2c(-c3cccc(-c4ccoc4)c3)cc(=O)oc2c1 34114906 QMSUJYCGJPSTIU-UHFFFAOYSA-N 348.354 4.737 0 3 EJAF Cc1cc(C)cc([C@@H](O)c2ncc(-c3ccc(C(F)(F)F)cc3)[nH]2)c1 61906451 NSBGLNBSPAHELA-QGZVFWFLSA-N 346.352 4.794 0 3 EJAF CN1C(=O)[C@@H]([C@H](Nc2ccccc2)c2ccccc2)c2ccccc21 206048495 NHWRTUMXMBXQQC-NHCUHLMSSA-N 328.415 4.600 0 3 EJAF Clc1nc(/C=C/c2ccccc2)nc2c1ncn2Cc1ccccc1 6581079 OQDRLBGXTCCXAV-VAWYXSNFSA-N 346.821 4.698 0 1 EJAF CCc1c(OC)oc(CCCCCCCCC[C@@H](C)O)c(C)c1=O 14592941 SGIFMADMFIWPSQ-OAHLLOKOSA-N 338.488 4.563 0 1 EJAF biogenic CC(=O)c1ccc(Nc2c3cc(C)ccc3nc3c2c(C)nn3C)cc1 29037863 KWDWRJZYTJOQDV-UHFFFAOYSA-N 344.418 4.685 0 1 EJAF O=C(Nc1cc(NCc2ccccc2)nc2ccccc12)C1CCCC1 40873201 BPXDBCMGKGWTEW-UHFFFAOYSA-N 345.446 4.976 0 1 EJAF CCC[C@@H](C)COC(=O)c1cccc(C(=O)OC[C@H](C)CCC)c1 40876720 RKLIVOWOUQBRSE-HZPDHXFCSA-N 334.456 4.873 0 1 EJAF Clc1cccc(Cl)c1COc1cc2nncn2c2ccccc12 40891672 VBGYYTKXSYSDEI-UHFFFAOYSA-N 344.201 4.768 0 1 EJAF COc1ccc(-c2noc(C3CCCC3)n2)cc1OC1CCCC1 72173418 PZLDJMOFCAHOMU-UHFFFAOYSA-N 328.412 4.724 0 1 EJAF CC(C)NC(=O)/C=C/C=C/CCCCCCc1ccc2c(c1)OCO2 103186114 YEAUONLJGMNQPB-VTKKNFPDSA-N 343.467 4.545 0 1 EJAF CCOC(=O)c1[nH]c2ccc(Cl)cc2c1[C@@H](OC)c1ccccc1 230815512 UZQSAXASEOTAKB-SFHVURJKSA-N 343.810 4.734 0 1 EJAF CCO[C@@H]1CCCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586993210 UXDXLTDMBYWOBP-QGZVFWFLSA-N 345.398 4.566 0 1 EJAF Cc1cc(Cl)ccc1OCCCc1nc2cc(F)c(F)cc2[nH]1 587066034 GIHUIIGDAQOZJX-UHFFFAOYSA-N 336.769 4.815 0 1 EJAF COc1cc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c2cc1F 587074226 TZAIESZXUOEVJO-UHFFFAOYSA-N 330.790 4.834 0 1 EJAF Fc1c(Cl)cc2nc(-c3ncccc3C(F)(F)F)[nH]c2c1F 587108728 QIXUETTVPJBXRV-UHFFFAOYSA-N 333.647 4.575 0 1 EJAF CC/C=C\C[C@@H]1c2nc3cccc4c3c(c2C[C@@H]1CC(=O)OC)CC4 587212486 AIHTWTFCJVSQJJ-MSNYOWOLSA-N 335.447 4.509 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(CC)ccc1OC)CC2=O 587475629 BMMOAQCUMAFQPF-HXUWFJFHSA-N 340.419 4.622 0 1 EJAF C[C@]1(c2ccc3ccccc3n2)CC(=O)c2ccc3c(c2O1)CCCC3 587526315 PHMCAXUORXNEJP-HSZRJFAPSA-N 343.426 4.994 0 1 EJAF Cc1[nH]c2cc(F)ccc2c1N1C(=O)c2ccccc2N/C1=C/Cl 587632877 LUMMMQVEPZWYDN-SXGWCWSVSA-N 341.773 4.725 0 1 EJAF CC[C@@]1(CC(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587812910 LWEJPVRCUDSRDB-BZNIZROVSA-N 328.269 4.774 0 1 EJAF Cc1ccccc1C(C)(C)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587955711 UPPGZPMBYAZFGV-UHFFFAOYSA-N 334.398 4.522 0 1 EJAF CC[C@H](C)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587955939 MJAGZGSLSQDTJH-LURJTMIESA-N 337.139 4.738 0 1 EJAF CN(CCCc1ccccc1)Cc1ccc([C@H]2CCCN(C)C2)cc1 653799321 JXPKMORWORDPML-QHCPKHFHSA-N 336.523 4.560 0 1 EJAF Fc1cc2n[nH]cc2cc1[C@@H]1NCCc2cc(-c3ccccc3)ccc21 962669267 PPJAELCPQPUXKT-JOCHJYFZSA-N 343.405 4.604 0 1 EJAF Fc1cc(F)c(F)c([C@@H]2c3ccsc3CCN2Cc2ccco2)c1 962703135 FSJSPSKVLKTKIK-SFHVURJKSA-N 349.377 4.906 0 1 EJAF CC[C@@H](NCC1CC1)c1ccc(Cl)c(C(=O)c2cccnc2)c1F 1772584800 RBWGZXCEIRJMOB-MRXNPFEDSA-N 346.833 4.556 0 1 EJAF CCc1nnc(SCc2cccc(F)c2)c2cc3oc(C)cc3n12 6894269 SOGPTONIKPLSRX-UHFFFAOYSA-N 341.411 4.778 0 1 EJAF Clc1ccc2[nH]c3c(c2c1)CCN(CCCCc1ccncc1)C3 40465323 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Cc1cc(C)c(-n2c(-c3ccccc3)nc3ccccc3c2=O)c(C)c1 49853591 IDMYFDUGJJNBIN-UHFFFAOYSA-N 340.426 4.978 0 1 EJAF CCOc1ccc(-c2nc(CNCCC3=CCCCC3)co2)cc1 72183970 IHLZRGYRCHFIEW-UHFFFAOYSA-N 326.440 4.720 0 1 EJAF COc1ccc(Oc2cncc(NCc3ccco3)n2)c2ccccc12 82094145 CVWUAHXMNQOXPM-UHFFFAOYSA-N 347.374 4.636 0 1 EJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](C)C[C@]12C 95583992 XXFKPKGVHXGWED-LAAYCIJOSA-N 332.528 4.841 0 1 EJAF COC(=O)/C=C(\C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@@H](O)C[C@H]12 95911997 GORPKZYGDKNNSA-LONYAEPCSA-N 334.500 4.656 0 1 EJAF biogenic,in-vitro CCOCc1ccc(-c2nc3c(C(F)(F)F)cc(F)cc3[nH]2)o1 586904021 YAQQLKYLDMPVQE-UHFFFAOYSA-N 328.265 4.517 0 1 EJAF Cc1cc2nc(-c3ccccc3OCc3cscn3)[nH]c2cc1F 587029196 KQJMHENOWMTTAA-UHFFFAOYSA-N 339.395 4.713 0 1 EJAF COc1c(F)ccc(F)c1-c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587132955 MMXGFCOSJXNZNE-UHFFFAOYSA-N 346.230 4.675 0 1 EJAF Nc1ccc(F)c(Cc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)c1 587140878 HRBPEWKFHJSNDC-UHFFFAOYSA-N 343.711 4.547 0 1 EJAF CC(=O)c1ccc2nc(-c3[nH]c4ccc(F)cc4c3Cl)[nH]c2c1 587174669 KLHKRHPRLVRHEV-UHFFFAOYSA-N 327.746 4.706 0 1 EJAF C[C@H](C(=O)O)n1cc(-c2cc3c4c(cccc4n2)CC3)c2ccccc21 587210980 JFEUKWMDZXCUDV-CYBMUJFWSA-N 342.398 4.601 0 1 EJAF COc1ccc2sc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2c1 587415288 QUBWVFKKEVLIGM-INIZCTEOSA-N 339.416 4.507 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1ccc(-c4ccccc4C)o1)[C@@H](C2)C3=O 587456905 YMOQKPZZVOXXCM-KSFYIVLOSA-N 346.382 4.752 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)([C@@]1(C)CCC(C)=C(C)O1)CC2=O 587485313 VAUJTSNRYOQMED-RTWAWAEBSA-N 344.451 4.932 0 1 EJAF Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(Cl)n1 587502089 STJCBLBQGXBZBR-QGZVFWFLSA-N 327.811 4.629 0 1 EJAF C=Cc1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587817152 AIIZRAWXTDIPBK-ZMZPIMSZSA-N 346.243 4.855 0 1 EJAF Cc1nc(-c2ccccc2)cc(-n2nc3cc2Oc2ccc(F)cc2-3)n1 587875861 UHVOSMDSWMTRMU-UHFFFAOYSA-N 344.349 4.550 0 1 EJAF COc1cccc(Cc2nc3ccc(OCc4ccccc4)cc3[nH]2)c1 587932303 WJRLTJWNAZJAPQ-UHFFFAOYSA-N 344.414 4.741 0 1 EJAF COc1nccc2nc(Cc3ccc(-c4ccccc4C)cc3)[nH]c12 587959407 MWWBFLIFEPSOQH-UHFFFAOYSA-N 329.403 4.533 0 1 EJAF Cc1sc2c(c1C)CCN[C@H]2c1c(Cl)cccc1N1CCCC1 963012680 QLTPQTKLWCWCNR-SFHVURJKSA-N 346.927 4.854 0 1 EJAF COc1ccc(CC[C@]2(C)c3c(F)cccc3C[C@H]3CCCN32)cc1 963099444 HGDGGEHAHVPZCH-XMSQKQJNSA-N 339.454 4.703 0 1 EJAF COc1cccc([C@@]2(C)c3ccc(F)cc3C[C@@H]3CCCN32)c1Cl 963101166 QGMHQGOZCBGLGB-MGPUTAFESA-N 345.845 4.772 0 1 EJAF CC=C[C@@H]1OC[C@@]2(COC(=O)NCCCCC)[C@H](C)C=C(C)[C@H]1[C@H]2C 2356711854 CSSJDGXKUUQMTC-XLIFZOOWSA-N 349.515 4.712 0 1 EJAF C[C@@H]1C(=O)O[C@@H](CCCCCCCCCC(C)(C)C)[C@@H]1C(=O)O 2356843974 NRFWTRPHJATQOB-HRCADAONSA-N 326.477 4.806 0 1 EJAF CSc1ccccc1Sc1cc(C(=O)O)c2ccccc2n1 259976 ASWVBKWNCFERNG-UHFFFAOYSA-N 327.430 4.806 0 3 EJAF O=C(Nc1ccc(Nc2cccnc2)cc1)c1c[nH]c2ccccc12 199264600 QTOXYEAJQWDNLO-UHFFFAOYSA-N 328.375 4.559 0 3 EJAF Oc1ccc(-c2noc(-c3ccc(O)cc3)c2-c2ccc(O)cc2)cc1 34007951 NLKXFFFNALAYHD-UHFFFAOYSA-N 345.354 4.792 0 1 EJAF CCn1c2ccccc2c2c3c(ccc21)CN(Cc1ccccn1)CO3 49807605 BCRQEXSQQLOULA-UHFFFAOYSA-N 343.430 4.562 0 1 EJAF O=C(O)c1cc2ccccc2n1CCCOc1cccc2ccccc12 95593774 CUHPLCWBMDMTPV-UHFFFAOYSA-N 345.398 4.962 0 1 EJAF CCCc1ccc2c(c1)sc(=O)n2CCCCN1CCCCCC1 96916519 UNBDFJHFKSRECQ-UHFFFAOYSA-N 346.540 4.672 0 1 EJAF CCCCc1ccc2c(c1)sc(=O)n2CCCN1CCCCCC1 96916525 SGLZSAXCSGTZKE-UHFFFAOYSA-N 346.540 4.672 0 1 EJAF Cc1cc(C(=O)O)c2nc(-c3ccc(-c4cccc(O)c4)cc3)[nH]c2c1 144710694 OLDHBEHXNFYHIQ-UHFFFAOYSA-N 344.370 4.609 0 1 EJAF COc1cc2c(cc1OCc1ccccc1)C(c1ccccc1)=NCC2 167656945 GJTLMXPOVUBYHR-UHFFFAOYSA-N 343.426 4.668 0 1 EJAF COC(C)(C)/C1=C\C=C(/C)CC[C@@H]2O[C@@]2(C)CC/C=C(\C(=O)O)CC1 195403419 BNCFPAONXILOEN-GGJNDMKOSA-N 348.483 4.807 0 1 EJAF Cc1ccc2c3c(cc(-c4ccc(F)nc4)nc13)-c1ccccc1C2=O 586995353 GBWHYLWTGOGFNZ-UHFFFAOYSA-N 340.357 4.956 0 1 EJAF CCc1ccc2[nH]c(-c3n[nH]c4cc(OC(F)(F)F)ccc34)nc2c1 587126423 AUIHGJYMOASTOE-UHFFFAOYSA-N 346.312 4.567 0 1 EJAF Cc1cnc2[nH]c([C@@H](Nc3ccccc3)c3ccccc3F)nc2c1 587148394 CNSXGBJMRNNAJO-SFHVURJKSA-N 332.382 4.607 0 1 EJAF Fc1cccc([C@H]2C[C@H]2c2nc3ccc(Br)cc3[nH]2)c1F 587152566 QCYOYKOORVTDKX-GHMZBOCLSA-N 349.178 4.875 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC[C@@H]1Cc1ccccc1)O2 587406099 FTMBCBHGOUUOPP-VGOFRKELSA-N 335.447 4.714 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)([C@@]13C[C@@H]4C[C@H]1C[C@@H](C4)C3)CC2=O 587479392 DEXSZSYQAVGSLX-RLAXGUCKSA-N 340.463 4.895 0 1 EJAF CC[C@]1(CC(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587812846 LKVONEJBXBSUAC-BDJLRTHQSA-N 328.269 4.774 0 1 EJAF Cc1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587817275 BEHVTGOEULWZDV-GTNSWQLSSA-N 334.232 4.520 0 1 EJAF Clc1ncnc2[nH]c(/C=C\c3ccccc3Oc3ccccc3)nc12 587949262 DEEIDIZNNATTPE-KHPPLWFESA-N 348.793 4.969 0 1 EJAF CC1(C)CCC(=O)[C@H]([C@@H]2NCCc3c(Cl)cc(Cl)cc32)C1 963119497 GXGCQBLKRDTRFO-CZUORRHYSA-N 326.267 4.576 0 1 EJAF Fc1cc(F)cc(COc2ccccc2-c2nc3cccnc3o2)c1 1772573925 RUZKKZWWSJEIFE-UHFFFAOYSA-N 338.313 4.747 0 1 EJAF Cc1cc(C)cc(-c2[nH]c(=N)sc2C(=O)c2ccccc2Cl)c1 1857759568 HNLHCESQZQDBTK-UHFFFAOYSA-N 342.851 4.724 0 1 EJAF COC(=O)C[C@H](C)CC[C@@]1(C)[C@@H]2CCC[C@](C)(CO)C2=CC[C@H]1C 2356669207 QNFZRCJSEUMZCZ-BQLRMLCTSA-N 336.516 4.737 0 1 EJAF COc1ccccc1C1=N[C@H](c2ccccc2)CN1c1ccccc1 3905665 YPRFHJIPLZZVDN-FQEVSTJZSA-N 328.415 4.703 0 3 EJAF Cc1ccc2c(c1)[C@H]1[C@@H](CO2)C(c2ccccc2)=NN1c1ccccc1 5823935 ZQOUCZOCNWBKAT-REWPJTCUSA-N 340.426 4.969 0 1 EJAF COc1ccc(-c2[nH]nc3c2C(=O)c2cc(Cl)c(Cl)cc2-3)cc1 13492124 RNEFSRCICVWBEJ-UHFFFAOYSA-N 345.185 4.604 0 1 EJAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/Cl 13556094 FXTAPPARPABPIO-XTJNFZKPSA-N 332.871 4.732 0 1 EJAF CCC(=O)[C@@H](C)CCC/C=C\C[C@H](O)/C(C)=C/c1csc(C)n1 14448035 JSKPINUBZQXMGD-HKTQOPCXSA-N 335.513 4.948 0 1 EJAF O=C(CCCCCCc1ccccc1)c1nnc(-c2cccnc2)o1 28134113 KAZZIMTWPWCVEJ-UHFFFAOYSA-N 335.407 4.508 0 1 EJAF CCCCCc1cc(O)c2c(c1)O[C@@](C)(CN)[C@@H]1CC=C(C)C[C@H]21 29227177 GTWVWPZMOZPXKG-FVJLSDCUSA-N 329.484 4.675 0 1 EJAF COc1ccc(OC)c2c1CCN(C)[C@@H]2Cc1cccc2ccccc12 45195099 BRTXJDRJEHAQGO-HXUWFJFHSA-N 347.458 4.629 0 1 EJAF CCCCCCN1CCC(NCc2cccc(C(F)(F)F)c2)CC1 45229511 NPXYSQLAWSJARK-UHFFFAOYSA-N 342.449 4.840 0 1 EJAF C[C@H]1CCc2c([nH]c3ccc(Cl)c(Cl)c23)[C@@]1(O)C(F)(F)F 118719315 FFLPEQIVXOVSGF-DAZKTRTLSA-N 338.156 4.807 0 1 EJAF Brc1cnc(Nc2ccccc2)nc1Nc1ccccc1 139925825 XIXDCPLPNMFZSX-UHFFFAOYSA-N 341.212 4.726 0 1 EJAF Clc1cc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2cc1Cl 587016915 PVZMFBCPHNFINZ-LBPRGKRZSA-N 340.235 4.845 0 1 EJAF C[C@@H](c1ccc(N(C)C)cc1)c1nc2ccc(OC(F)(F)F)cc2[nH]1 587196371 TZGJURRWIQUKGZ-NSHDSACASA-N 349.356 4.679 0 1 EJAF Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3ccc(C)nc3[nH]2)c1 587240355 COUHYFNRAJHOHK-UHFFFAOYSA-N 343.434 4.876 0 1 EJAF Cc1c(Br)cc2nc(/C=C\c3ccc(N)cc3)[nH]c2c1C 587251365 DXCHRZAPICUPSL-YVMONPNESA-N 342.240 4.695 0 1 EJAF Nc1ccc2oc(-c3nc4cc(F)cc(C(F)(F)F)c4[nH]3)cc2c1 587251481 FXIOTJFKXQIYTH-UHFFFAOYSA-N 335.260 4.716 0 1 EJAF COc1ccc(-c2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)o2)cc1 587413132 PZWQQKHNLTZWKB-HXUWFJFHSA-N 349.386 4.552 0 1 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UPOMRJSIZJOAQN-UHFFFAOYSA-N 331.213 4.521 0 1 EJAF CC[C@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601033 PYPLRLYXHXOEMA-UZLBHIALSA-N 326.392 4.549 0 1 EJAF Cc1ccccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587820741 QQGKUKVYBYTURB-APPDUMDISA-N 334.232 4.520 0 1 EJAF COc1ccc(C2(c3nc4cccc(OC)c4[nH]3)CC3(CCC3)C2)cc1 587936667 XYYZEZYRJNRKNF-UHFFFAOYSA-N 348.446 4.830 0 1 EJAF CN1CC[C@H](CC/C=C/c2ccccc2-c2ccccc2)[C@@H](C(=O)O)C1 653730812 AHHUPHAYFSGCFA-ZVGVLSLVSA-N 349.474 4.800 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1cnc(-c2cccs2)nc1 963222707 CFKMOXASAMFIOW-MGPUTAFESA-N 349.503 4.951 0 1 EJAF CCCCCC[C@@H](O)CCCCCCCCC[C@H](CO)C(=O)O 2356326479 XGGSJERMQWHBRI-QZTJIDSGSA-N 330.509 4.522 0 1 EJAF Cc1cc(C)c(Oc2nc(C)cc(O[C@H]3CCOC3)c2C)c(C)c1 14975018 VLYZKJBTVCEEAQ-KRWDZBQOSA-N 327.424 4.584 0 1 EJAF C[C@@]12Cc3cnoc3C=C1CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12 17302135 NYIRPOUXYQWAQW-AGMFQBESSA-N 327.468 4.608 0 1 EJAF CCCn1ncc(-c2ccnc(N[C@H]3CCCc4ccccc43)n2)c1C 20454219 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4.782 0 1 EJAF Cc1cc(Oc2nccc3[nH]ccc23)ccc1-c1c(C)cnnc1C 144643682 MALHABMOQNARDN-UHFFFAOYSA-N 330.391 4.737 0 1 EJAF CN1C[C@H](c2ccc(Cl)cc2)C=C2c3cccc4c3[C@@H](CN4)C[C@H]21 169317798 GJLNCXISLAAFBD-STXHMFSFSA-N 336.866 4.734 0 1 EJAF COC(=O)[C@]1(C)CCC[C@]2(C)Oc3ccc(C(C)C)cc3CC[C@H]21 238731313 LWJLYRSDULCASM-TYPHKJRUSA-N 330.468 4.873 0 1 EJAF Clc1cnc(Cl)c2[nH]c(CSCc3ccsc3)nc12 587027905 UHLWLGAHACGLCL-UHFFFAOYSA-N 330.265 4.760 0 1 EJAF Fc1cnc(Cl)c2[nH]c(-c3cc4ccccc4c(Cl)n3)nc12 587086078 RGBDBNJBTOLGTM-UHFFFAOYSA-N 333.153 4.619 0 1 EJAF O=Cc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)s1 587207631 HXDZGEBACBNPKV-UHFFFAOYSA-N 341.391 4.987 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1F)(C(C)(C)C)O2 587385092 LUFPLHNJOUNKCH-FQEVSTJZSA-N 327.399 4.623 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc3ccncc3s1)CC2=O 587494626 LDLNAZDSGQJRAW-MRXNPFEDSA-N 339.416 4.661 0 1 EJAF Cc1ccc(C)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587604745 XVLBQZZPZZNYBR-DENIHFKCSA-N 346.382 4.712 0 1 EJAF c1ccc2c(c1)ncc1nc(COC34CC5CC(CC(C5)C3)C4)[nH]c12 587950404 LKSPCGJXASKGJP-UHFFFAOYSA-N 333.435 4.597 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@]2(C=C(C)OC(C(F)(F)F)=C2)N1 962963572 ZKBMXQMYSMCWKX-KPZWWZAWSA-N 348.368 4.668 0 1 EJAF COc1ccc(Cl)c2c1CCN[C@@H]2c1c(C)[nH]c2cc(C)ccc12 963270602 PZIUSCQAFTVWPS-HXUWFJFHSA-N 340.854 4.682 0 1 EJAF CC[C@H](C)C[C@H](C)C=CCC[C@@H](O)[C@H](Cc1ccc(O)cc1)N(C)C 2356414473 KUPOHNLIXOKKCF-GKJHBJHPSA-N 347.543 4.635 0 1 EJAF CC(C)(C)c1ccc(N[C@H]2CCCC[C@H]2NC(=O)c2ccco2)cc1 2356876152 ZHVMRVMGQKSOKL-ZWKOTPCHSA-N 340.467 4.730 0 1 EJAF O=C1CCc2cc(/C(=C/c3cccnc3)c3ccccc3)ccc2N1 13449968 DOQXQOCTSHJZSV-DEDYPNTBSA-N 326.399 4.555 0 1 EJAF C[C@H]1[C@@H]2Cc3ccc(Nc4ccccn4)cc3[C@@]1(C)CCN2CC1CC1 27987652 HLMYKOIAIPZOSV-YROCYRMSSA-N 347.506 4.759 0 1 EJAF C[C@@H]1[C@H]2Cc3ccc(O)c(Cl)c3[C@]1(C)CCN2Cc1ccccc1 36126833 JSDXTXZRFYDVPE-SOIKWTOOSA-N 341.882 4.770 0 1 EJAF CCOC(=O)N1CC[C@@H]2C[C@@H]1c1cc(-c3cccc(OC)c3)ccc12 102204430 SIRJKTZFXNWXIJ-OXQOHEQNSA-N 337.419 4.753 0 1 EJAF C[C@H]1CCCC(=O)N(C)/C=C/CC[C@@H](C)C(=O)O[C@H](C(C)(C)C)C1 141878754 WRIPSIKIDAUKBP-FBONLDDESA-N 337.504 4.543 0 1 EJAF Cc1ccc2ccccc2c1-c1nc2ccc(Br)nc2[nH]1 586882799 AFDIQDJQEZPTSS-UHFFFAOYSA-N 338.208 4.849 0 1 EJAF Cc1c(C2=NCCS2)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587101695 KYUYAEVRDLGHGI-UHFFFAOYSA-N 344.439 4.556 0 1 EJAF Cc1ccc(C)c2[nH]c(-c3ccc(C(F)(F)F)cc3C(=O)O)nc12 587108558 BEUPXLYIWQZMPR-UHFFFAOYSA-N 334.297 4.564 0 1 EJAF COc1cc(Cl)ccc1NC(=O)c1c(C)[nH]c2cccc(F)c12 587632464 CQUDHSSEVFSDGT-UHFFFAOYSA-N 332.762 4.530 0 1 EJAF COc1ccc2sc(-n3nc4cc3Oc3ccc(F)cc3-4)nc2c1 587876324 NQLLXYBJIYWANI-UHFFFAOYSA-N 339.351 4.402 0 1 EJAF CC1=C[C@@]2(CCC1)c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962645886 SXDMSZLMEOFWJJ-VWNXMTODSA-N 344.502 4.759 0 1 EJAF COc1cccc2cc3c(nc12)[C@@]1(CCCCC12CCCC2)NCC3 963054482 HICOLXBFCZYNPW-JOCHJYFZSA-N 336.479 4.719 0 1 EJAF COC(=O)C[C@H](C)CC[C@@H]1[C@](C)(O)C=C[C@@H]2C(C)(C)CCC[C@@]12C 2356388072 QKIXPDCJWBLNDB-IJERAIBMSA-N 336.516 4.735 0 1 EJAF O=C(O)C=CC[C@@H]1[C@@H]2C=C[C@H]3[C@@H]4[C@H]2[C@H]1C[C@H]4C=C[C@H]3c1ccccc1 2356501846 OXHPUGDWCMBQGE-AYBRLOSXSA-N 332.443 4.671 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@H](O)C(C)=C[C@@H]21 2007778 INKUWBOHCFHXTJ-ZACQAIPSSA-N 330.468 4.707 0 1 EJAF biogenic,world COc1ccc2c(c1CC=C(C)C)O[C@@H](c1ccc(O)cc1)CC2=O 3585497 IIIACKGGDCVYPY-HXUWFJFHSA-N 338.403 4.616 0 1 EJAF biogenic COc1ccccc1CSc1nnc(Nc2ccc(Cl)cc2)[nH]1 14964151 APMOPWAIYDLBQX-UHFFFAOYSA-N 346.843 4.503 0 1 EJAF Cc1cccc(NC(=O)c2cc(-c3ccc4ccccc4c3)ccn2)n1 28900365 QOKYHDYCBFQLPJ-UHFFFAOYSA-N 339.398 4.858 0 1 EJAF COc1cccc([C@H](C)Nc2cc(-c3cccc(F)c3)nc(C)n2)c1 205343041 FYCAGHDLIDJQCK-ZDUSSCGKSA-N 337.398 4.773 0 1 EJAF COc1cc(/C=C/c2ccc(O)cc2O)cc(O)c1/C=C\C(C)C 238782395 OMXLSRYQOKVUAO-DTTNRJQVSA-N 326.392 4.652 0 1 EJAF Cc1c(-c2nc3cc(F)c(F)cc3[nH]2)cnn1-c1ccc(Cl)cc1 587075478 GVKCZYNFJSKQDW-UHFFFAOYSA-N 344.752 4.656 0 1 EJAF Cc1cc(Br)c(-c2nc3cc(F)c(F)cc3[nH]2)cc1F 587137825 NGPCYRMNABSRKZ-UHFFFAOYSA-N 341.130 4.718 0 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CC[C@@H](C)c1nc2cc(C(=O)OC)c(Nc3ccccc3)c(F)c2[nH]1 587956588 TZUWTUDVANRRQP-LLVKDONJSA-N 341.386 4.746 0 1 EJAF CCCCc1ccc(C(=O)NCCCc2c[nH]c3ccccc23)cc1 653728729 YEOMXGBDCPVDFX-UHFFFAOYSA-N 334.463 4.873 0 1 EJAF Cc1c(F)ccc2c1[C@@H](C1=Cc3c(ccc4ccccc34)OC1)NCC2 962092911 NZRFFFIGWFKHAE-HSZRJFAPSA-N 345.417 4.950 0 1 EJAF CN(C/C=C/c1ccc2ccccc2c1)Cc1ccc2c(c1)CCO2 1772650572 RUILPEAIBFXBQU-SNAWJCMRSA-N 329.443 4.920 0 1 EJAF Cn1c(S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc2ccccc21 1857599422 XRTOPZCEMGFFNX-UHFFFAOYSA-N 347.439 4.678 0 1 EJAF O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCc2ccccc2C1 1857630139 DTHLDGSRKUGLTO-UHFFFAOYSA-N 337.806 4.799 0 1 EJAF c1ccc2sc(SCc3ccc(-c4nnco4)cc3)nc2c1 3293169 VMPTVFSLZLVKBC-UHFFFAOYSA-N 325.418 4.639 0 3 EJAF COc1ccc([C@H](O)c2nc(-c3ccc(F)c(Cl)c3)cs2)cc1 61905053 ZCAMRUKMEUXCQH-INIZCTEOSA-N 349.814 4.693 0 3 EJAF CC(C)(C)c1cc(Sc2nnc(S)o2)cc(C(C)(C)C)c1O 5177 JXUIROAWHGNJNN-UHFFFAOYSA-N 338.498 4.810 0 1 EJAF CC1(C)[C@H]2[C@H](O)C[C@@]3(C)CCC[C@]2(C[C@H]1OC(=O)c1ccccc1)C3 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4.624 0 1 EJAF CCCc1nc(N2CCCCC2)nc2c1Nc1ccccc1S2 98083860 KOCBZFXZZPFZPW-UHFFFAOYSA-N 326.469 4.628 0 1 EJAF Oc1cccc(CCc2nc3ccc(SC(F)(F)F)cc3[nH]2)c1 586897189 SZBDZTOOGJOYAM-UHFFFAOYSA-N 338.354 4.666 0 1 EJAF Oc1c(-c2nc3cccc(C(F)(F)F)c3[nH]2)ccc2c1CCCC2 586897639 HKSULKMPFTVQEL-UHFFFAOYSA-N 332.325 4.833 0 1 EJAF Clc1ccccc1NCc1nc2cc(Cl)c(Cl)nc2[nH]1 587062342 RMEXCRIZOQWDIO-UHFFFAOYSA-N 327.602 4.530 0 1 EJAF Cc1cc(C)c2nc(-c3ccc(-c4ccc(Cl)nn4)cc3)[nH]c2c1 587084888 ILRAYEUIXHSMRH-UHFFFAOYSA-N 334.810 4.957 0 1 EJAF Nc1cc(F)ccc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587103655 MQSIFYZPHWGDLV-UHFFFAOYSA-N 340.357 4.835 0 1 EJAF O=C1c2ccccc2-c2cc(-c3nccnc3Cl)nc3cccc1c23 587104900 YSQQRNSWNFSLLD-UHFFFAOYSA-N 343.773 4.557 0 1 EJAF Fc1cccc([C@@H]2C[C@H]2c2nc3cc(C(F)(F)F)cnc3[nH]2)c1F 587153105 WBLAHFVCLOKNHG-VHSXEESVSA-N 339.267 4.526 0 1 EJAF Cc1cc(Br)cc(-c2cc3c4c(cccc4n2)CC3)c1O 587208695 XPZHZBZASXSIHW-UHFFFAOYSA-N 340.220 4.777 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](CCc1cccc(C(F)(F)F)c1)O2 587382825 STYQWTPZJVAAKS-CQSZACIVSA-N 349.352 4.563 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc3cc(C)c(C)cc3o1)O2 587413209 RBAFYRLHTWGYAD-OAQYLSRUSA-N 335.403 4.821 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccn(C(C)(C)C)c1)CC2=O 587471492 RUNOWSASNCSELB-GOSISDBHSA-N 327.424 4.608 0 1 EJAF Cc1c(-c2cccc(Br)c2)[nH]c2c(C(=O)O)cccc12 587636923 PUVHUGXFSZKSLB-UHFFFAOYSA-N 330.181 4.604 0 1 EJAF CCCN1[C@H](c2c[nH]nc2-c2ccc(F)cc2)c2ccccc2C[C@H]1C 963256149 ANFBRWYRDDSANF-QRQCRPRQSA-N 349.453 4.962 0 1 EJAF c1csc(-c2cnc3ccc(-c4cccc5ncccc45)nn23)c1 1857619035 LXSBKGCODCEHLS-UHFFFAOYSA-N 328.400 4.673 0 1 EJAF N[C]1SC2=C(CCCC2)N1CC(=O)c1ccc(-c2ccccc2)cc1 2356862720 NTPWMUGTENXBJK-UHFFFAOYSA-N 349.479 4.776 0 1 EJAF COc1ccccc1CNc1nc(-c2ccoc2)nc2ccccc12 4239241 AHWZAOPMZZOXQW-UHFFFAOYSA-N 331.375 4.511 0 1 EJAF C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCc1ccccc1 13726139 NJUNEVWBOUTAKR-VSDWSMLSSA-N 335.491 4.549 0 1 EJAF CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(-c3cccnc3)cc12 14945732 AUEDZAHHSVPOOC-UHFFFAOYSA-N 346.356 4.921 0 1 EJAF CSCC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 14947021 UFSRRJNBBLVBOT-FJWRRNOESA-N 346.536 4.821 0 1 EJAF Oc1cccc([C@@]23CCCC[C@H]2CN(CCc2ccccc2)CC3)c1 27636474 RZQYAGNFCZDLPG-GMAHTHKFSA-N 335.491 4.769 0 1 EJAF O=C(Nc1cccc(F)c1)c1ccccc1NC(=O)C1CCCCC1 31085256 WEINUQXTFVPWAY-UHFFFAOYSA-N 340.398 4.597 0 1 EJAF c1ccc(-c2nc(N3CCCCC3)nc3c2CCc2ccccc2-3)cc1 45290519 WEMOMMDLWXBKHF-UHFFFAOYSA-N 341.458 4.900 0 1 EJAF N=C1Sc2cc(-c3cccc4ccccc34)ccc2C2=NCCCN12 95574924 WABSOIYZWLFXCL-UHFFFAOYSA-N 343.455 5.000 0 1 EJAF CC(C)(C)c1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1 103261281 LMVMJCHTVUMGJA-FQEVSTJZSA-N 347.462 4.587 0 1 EJAF CN(C(=O)c1ccc(C2CC2)c(Cc2ccc(F)cc2)n1)C(C)(C)C 146239650 XOYQWIDRMANBKH-UHFFFAOYSA-N 340.442 4.559 0 1 EJAF Clc1cc2nc(CCc3ccccc3Cl)[nH]c2c(Cl)n1 587058654 HYDVOXYQEMUDDF-UHFFFAOYSA-N 326.614 4.703 0 1 EJAF Cc1onc(-c2nc3ccccc3[nH]2)c1COc1ccccc1Cl 587063226 IXWVITALCIKWSS-UHFFFAOYSA-N 339.782 4.759 0 1 EJAF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2ccc(C(C)(C)C)nc2[nH]1 587150534 LOXLKBRWRBLJIP-SNVBAGLBSA-N 331.366 4.674 0 1 EJAF Fc1ccc2c(c1)C[C@@H](c1nc3cc(F)cc(C(F)(F)F)c3[nH]1)O2 587174720 RSKFXSQRJNCVLC-ZDUSSCGKSA-N 340.251 4.536 0 1 EJAF CC(C)(C)c1ccc2nc(-c3cc(Br)cnc3F)[nH]c2c1 587177841 BVYVNDZDCOYMKA-UHFFFAOYSA-N 348.219 4.824 0 1 EJAF CC[C@]1([C@@H]2CC2(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587813789 DVWKASXILPYDDI-FNDUUJAJSA-N 340.280 4.774 0 1 EJAF CC[C@]1(C2CCCC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587821549 VPILOHXTLIXNTB-PIGZYNQJSA-N 340.280 4.918 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@@H]3C[C@]32C)N1 587830614 VNJDTAKPRAFABK-HOLCONJYSA-N 338.264 4.528 0 1 EJAF CCCCC(=O)n1nc(-c2ccc(C(F)(F)F)cc2)cc1OCC 587864470 KHLMQCHWJJNLKE-UHFFFAOYSA-N 340.345 4.798 0 1 EJAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21CCCCCCC12CC2 963611153 QCOAJEJVYTXAJT-BTYIYWSLSA-N 329.484 4.568 0 1 EJAF Cc1cc(O)cc(C)c1C=Cc1cncc(C(=O)OC(C)(C)C)c1 1857623334 TZPMELZXMICXNO-UHFFFAOYSA-N 325.408 4.530 0 1 EJAF C[C@H]([C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 2356387443 TVQLGEQCRYNUJZ-PQLRVIPUSA-N 344.587 4.843 0 1 EJAF C[C@H]1CCCC[C@@H](C)C[C@H](C(C)(C)C)OC(=O)CC=CN(C)C1=O 2356670008 WJVLPAKNVBCNQF-IXDOHACOSA-N 337.504 4.543 0 1 EJAF COc1cc(-c2nnc(-c3ccco3)o2)ccc1OCc1ccccc1 420241 UJSJCYHWRZTXKG-UHFFFAOYSA-N 348.358 4.584 0 3 EJAF Cc1ccc(N[C@@H]2CCCN(C(=O)c3ccc4[nH]ccc4c3)C2)cc1C 12304107 PIAGQNATQYRTKU-HXUWFJFHSA-N 347.462 4.501 0 3 EJAF c1ccc(C[C@H]2CN=C(Nc3ccccc3)N2CCC2CCCC2)cc1 36386675 WAYPJXQMCMCTSP-QFIPXVFZSA-N 347.506 4.962 0 3 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21 2013196 LOUSQMWLMDHRIK-IRXDYDNUSA-N 330.468 4.708 0 1 EJAF biogenic,in-vitro O=C(CCSCc1ccccc1Cl)N1CCc2ccccc2C1 2954335 AGMSZUAMDYJOJS-UHFFFAOYSA-N 345.895 4.548 0 1 EJAF Cc1cc2cccc3c(C(=O)c4c(C)cc(O)cc4O)c(O)cc(o1)c23 13334582 SESGNSJZWSCLAT-UHFFFAOYSA-N 348.354 4.551 0 1 EJAF biogenic C=C1[C@@H](C)CC[C@]1(C)c1cc(Br)c(C)cc1OC(C)=O 14560181 YNMYNVFPCZHFBH-BTDLBPIBSA-N 337.257 4.927 0 1 EJAF biogenic C[C@H]1c2ccccc2C=C(N2CCN(C)CC2)c2cc(Cl)ccc21 26378866 ASIRPKXJTMFOPA-HNNXBMFYSA-N 338.882 4.551 0 1 EJAF CC(C)(C)c1ccc(-c2nnc(-c3ccc(O)cc3O)s2)cc1 28712179 JSZAPNHWKKZQJR-UHFFFAOYSA-N 326.421 4.581 0 1 EJAF C[C@]1(CNC(=O)Nc2ccc(C(F)(F)F)cc2)C[C@H]2CC[C@@H]1C2 72177600 CRVJWFXJPWRUJW-NORZTCDRSA-N 326.362 4.653 0 1 EJAF C[C@@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(O)c(Cl)c1 84689753 ANGQWFFEIWMKEP-CYBMUJFWSA-N 345.870 4.763 0 1 EJAF O=C(c1c[nH]c2ccccc12)N1CCC[C@@H]2c3ccccc3CC[C@@H]21 117618235 VMCCUEXLCRYCPI-NQIIRXRSSA-N 330.431 4.503 0 1 EJAF O[C@H](c1ccccn1)C1(c2ccc(Cl)c(Cl)c2)CC(F)(F)C1 144529973 JBQJNSUVCCDNCP-CQSZACIVSA-N 344.188 4.789 0 1 EJAF Cc1ccc(-c2nc3sc(C)nn3c2-c2nc3ccccc3[nH]2)cc1 299855588 BNHGKQIMTMLKAS-UHFFFAOYSA-N 345.431 4.618 0 1 EJAF Oc1ccc2scc(-c3nc4cc(Cl)nc(Cl)c4[nH]3)c2c1 587032570 KWUQZUGLSLAZGN-UHFFFAOYSA-N 336.203 4.852 0 1 EJAF Cc1ccc2c(ccc3nc([C@H]4Cc5cc(Cl)ccc5O4)[nH]c32)n1 587081116 SPTRESDWBBZWHJ-QGZVFWFLSA-N 335.794 4.749 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(C(F)F)c1)CC2=O 587466301 NAYCLXJXPFFNIO-QGZVFWFLSA-N 332.346 4.989 0 1 EJAF CCCC[C@H](O)[C@]1(CCCC)CC(=O)c2ccc(O)c(CCC)c2O1 587491446 WCARWYNXGYORTD-FPOVZHCZSA-N 348.483 4.790 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC2CCCC2)N1 587816223 VKYPSWNVAOFRJB-APPDUMDISA-N 340.280 4.918 0 1 EJAF C[C@H]1CCCC[C@@H]1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587818990 GFNHVLKBMQXION-QTFJUKGGSA-N 340.280 4.990 0 1 EJAF CCc1ccccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587821991 ZCTXEYCROVCGOA-BBATYDOGSA-N 348.259 4.774 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC23CCCC3)N1 587830777 WJMPPCAQRLPFLX-APPDUMDISA-N 338.264 4.672 0 1 EJAF COc1cc(C2(c3nc4ccc(Cl)c(C)c4[nH]3)CC2)ccc1C 587925033 IYVQFUDINHWROM-UHFFFAOYSA-N 326.827 4.922 0 1 EJAF CC[C@H](C)Sc1nc(Cc2cccc3ccccc23)c(C)c(=O)[nH]1 13761929 BTGBRPMNUAOQSO-ZDUSSCGKSA-N 338.476 4.713 0 1 EJAF Cc1ccc(Cl)c(Nc2ccccc2-c2nnc(N)o2)c1Cl 13828140 XZWQOLIZRRFUAN-UHFFFAOYSA-N 335.194 4.678 0 1 EJAF CCC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccc(Cl)cc1 40847434 UGBVKFVGFGVNCF-QGZVFWFLSA-N 330.790 4.567 0 1 EJAF O[C@](c1ccc(Cl)cc1)(c1cccnc1)c1c(F)cccc1Cl 72102682 JYHJEOMJPCRVGZ-GOSISDBHSA-N 348.204 4.812 0 1 EJAF CCCc1ccc2c(c1)[nH]c(=O)c1nc(-c3ccccc3Cl)[nH]c12 96270725 ITJZUXOTSQYHCL-UHFFFAOYSA-N 337.810 4.677 0 1 EJAF in-vivo O=[N+]([O-])c1ccc(/C=N/c2nnc(-c3ccc(Cl)cc3)s2)cc1 138253351 VSIXPMNSEAXREQ-RQZCQDPDSA-N 344.783 4.517 0 1 EJAF COc1cccc2ccc([C@@H]3C[C@@H](C)Oc4cccc(O)c43)c(O)c12 139079492 AMBHNTRZMVWXPD-DOMZBBRYSA-N 336.387 4.563 0 1 EJAF CCCCCCNC(=O)Oc1ccc2c(c1)[C@H]1CCN(CC)[C@H]2C1 169364478 KVLGOUWOJOAJTC-KXBFYZLASA-N 330.472 4.609 0 1 EJAF CC(=O)O[C@H]1C[C@@H]2C[C@@]3(CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@H]13)C(=O)[C@@H]2C 238757893 IHXCKQPQIKRKDI-LREQBXAKSA-N 346.511 4.776 0 1 EJAF O=C(Nc1cccnn1)c1cccc(-c2ccc3ccccc3c2)c1 299819654 BAHARDUSWCCFJE-UHFFFAOYSA-N 325.371 4.549 0 1 EJAF O=C(O)c1ccc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2c1 587051432 SLKLPYUBDNBXPK-UWVGGRQHSA-N 347.201 4.839 0 1 EJAF Cc1cc(Br)cc2nc(-c3ccc(O)cc3Cl)[nH]c12 587057476 XHULOFBZBFNWNU-UHFFFAOYSA-N 337.604 4.660 0 1 EJAF COc1ccc2[nH]c(-c3cccn3-c3ccc(Cl)cc3C)nc2c1 587066402 MUPQNEVTGFNHHI-UHFFFAOYSA-N 337.810 4.991 0 1 EJAF Cc1cc2nc(-c3cc(F)c(C)c(F)c3)[nH]c2cc1Br 587132368 CWKKRLXXJQFVSJ-UHFFFAOYSA-N 337.167 4.887 0 1 EJAF Fc1cccc([C@@H]2C[C@H]2c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1F 587153284 XTJGUVRWXYNPDA-NKWVEPMBSA-N 342.242 4.669 0 1 EJAF COc1cccc(-c2cc(F)cc(-c3nc4cc(F)cnc4[nH]3)c2)c1 587160218 MMCWTTLVLNJXCE-UHFFFAOYSA-N 337.329 4.579 0 1 EJAF CC(C)C[C@@]1(c2ccccn2)CC(=O)c2ccc3c(c2O1)CCCC3 587513814 FJXGAVZYABAMBB-QFIPXVFZSA-N 335.447 4.867 0 1 EJAF COc1cc(O)cc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)c1 587932182 PHYDPEQUTLMRKI-UHFFFAOYSA-N 334.350 4.750 0 1 EJAF Cc1c(F)ccc2c1[C@H](CCc1ccc(C(F)(F)F)cc1)NCC2 962142070 FGAHVPZWUWUJJR-KRWDZBQOSA-N 337.360 4.973 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2c[nH]c3ccccc23)N1 962947932 CTZTUIJENICASA-RCDICMHDSA-N 329.447 4.837 0 1 EJAF c1ccc(CNCCn2c(-c3cccs3)cc3ccccc32)nc1 1772593001 XESHALHZSKFLSE-UHFFFAOYSA-N 333.460 4.555 0 1 EJAF CCc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3)n3ncnc3N2)cc1 2471836 MDKKHYWHGKOCHI-QZTJIDSGSA-N 338.842 4.640 0 1 EJAF Cc1ccsc1C(=O)O[C@@H](CCN(C)C)c1ccc(Cl)cc1 13684993 FJVVYMOJOPZBRL-HNNXBMFYSA-N 337.872 4.560 0 1 EJAF O=C(Nc1oc(-c2ccccc2)nc1-c1ccccc1)c1cccnc1 35272347 FAFGRSIVMRDJGM-UHFFFAOYSA-N 341.370 4.656 0 1 EJAF CN1CCCc2c(NC(=O)c3ccc(-c4ccccc4)cc3)cccc21 40566866 WGXSLLJNRBTLFN-UHFFFAOYSA-N 342.442 4.988 0 1 EJAF C/C=C/[C@H]1C(C)=C[C@H]2C[C@H](C)[C@H](O)C[C@H]2[C@]1(C)/C=C(C)/C=C/C(=O)O 59085630 FFRJHWIQULDGGE-CUYCTCHZSA-N 344.495 4.755 0 1 EJAF CC(C)[C@@](O)(c1ccc(-c2ccc(Cl)cc2)cc1)c1c[nH]cn1 71329140 SVOSCUAPCVQCPN-LJQANCHMSA-N 326.827 4.622 0 1 EJAF c1ccc(-c2cc(-c3ccccn3)c3c(n2)-c2ccccc2OC3)nc1 72177841 MUMPVPRAZBLIAQ-UHFFFAOYSA-N 337.382 4.765 0 1 EJAF Cc1cccc(-c2nc(NCC3CC3)ncc2-c2nc(C)c(C)o2)c1 82173082 YGTAWAUIURARRU-UHFFFAOYSA-N 334.423 4.546 0 1 EJAF O=C(O)c1cccc2c1oc1c(C(=O)O)ccc(Oc3ccccc3)c12 136086579 PKPOAUBYIAHJFU-UHFFFAOYSA-N 348.310 4.775 0 1 EJAF Cc1ccccc1-c1cc2ccccc2c(N[C@H]2CC[C@H](N)CC2)n1 299810551 GPWUBYDHGILVKD-IYARVYRRSA-N 331.463 4.892 0 1 EJAF O=C(O)c1cc(F)c(COc2ccc(Cl)c(Cl)c2)cc1F 584643158 XMJJOLHCTAGVGE-UHFFFAOYSA-N 333.117 4.549 0 1 EJAF C[C@@H](SCc1ccccc1)c1nc2c(Br)ccnc2[nH]1 586964449 ZVLOBONAPKNTAV-SNVBAGLBSA-N 348.269 4.715 0 1 EJAF Clc1ccc(CN2CCC[C@H]2c2nc3c(Cl)ccnc3[nH]2)cc1 587074079 QWIOGYMPCFRLTP-AWEZNQCLSA-N 347.249 4.602 0 1 EJAF Nc1ccc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)c(C(F)(F)F)c1 587095465 FUMRCYBFBUHACY-UHFFFAOYSA-N 347.127 4.533 0 1 EJAF COc1ccc(-c2noc(C)c2C(=O)c2coc3ccccc23)cc1 587280659 QCGIQTUQHXFDGL-UHFFFAOYSA-N 333.343 4.636 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](Cc1ccccc1Cl)CC2=O 587462150 MZUUMKSJNMQPQI-CYBMUJFWSA-N 330.811 4.575 0 1 EJAF CC(=O)Oc1c(-c2ccc(F)cc2F)[nH]c2ccc(F)c(Cl)c12 587629668 WPMNKONAGVPQQH-UHFFFAOYSA-N 339.700 4.831 0 1 EJAF CN(C)Cc1c(-c2ccc(Br)cc2)[nH]c2cc(F)ccc12 587633163 ZEJXKBJSOINFAW-UHFFFAOYSA-N 347.231 4.798 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(Cc3ccccc3Br)n1)O2 587872043 FYLRKMGIMOUMLH-UHFFFAOYSA-N 345.171 4.606 0 1 EJAF COCCOc1ccc(-c2nc(-c3cc(F)ccc3F)cs2)cc1 587922131 IMVUXPBSLSBWOZ-UHFFFAOYSA-N 347.386 4.781 0 1 EJAF CC(C)(C)OC(=O)N1CC[C@@H](c2nc(-c3ccc(F)cc3)cs2)C1 587923116 PLWYKXJBYYJUHT-CYBMUJFWSA-N 348.443 4.674 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@@]1(CCC)c1cn(CC)nc1C 963235590 XAFBOAXFPWTRBM-VGSWGCGISA-N 339.527 4.912 0 1 EJAF CC(=O)Nc1ccc2c(-c3cccc(C(F)(F)F)c3)ccnc2c1O 1857533826 YDBKXZBEADSYFG-UHFFFAOYSA-N 346.308 4.585 0 1 EJAF CC(C)(C)c1ccc(-c2cnc3cnc(-c4cccnc4)cn23)cc1 1857618288 HTFCRRAEKCJEBG-UHFFFAOYSA-N 328.419 4.756 0 1 EJAF CC1=CC[C@@]2(C)CC[C@](O)(C(C)C)[C@@H]2[C@H](OC(=O)c2ccccc2)C1 5757683 YOLDXKHOBUWSGX-WKDRNLAYSA-N 342.479 4.756 0 1 EJAF CCCCC[C@@H](O)c1cccc(OCc2ccccc2C(=O)OC)c1 25986704 UMEMKEIEUVJRJR-HXUWFJFHSA-N 342.435 4.666 0 1 EJAF CCC(O)(CC)c1ccc2cc(-c3n[nH]c4ccsc34)[nH]c2c1 84617679 OHAIFZDRLDEOAC-UHFFFAOYSA-N 325.437 4.780 0 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O=C1C[C@H](c2nc3ccccc3s2)Oc2c1ccc1c2CCCC1 587534965 GRJSJHGZBHQMOZ-QGZVFWFLSA-N 335.428 4.882 0 1 EJAF O=C(c1ccco1)c1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12 587630284 XRUTXCFZIKDUOE-UHFFFAOYSA-N 331.652 4.803 0 1 EJAF O=C(O)c1cccc2c(Cc3ccccc3)c(C(F)(F)Cl)[nH]c12 587639063 SWHNFETVZISZGU-UHFFFAOYSA-N 335.737 4.745 0 1 EJAF CCOc1cc(-c2cccc(F)c2)nn1-c1nc2ccccc2cc1C 587872284 SVHCVTXNZXLLJN-UHFFFAOYSA-N 347.393 4.934 0 1 EJAF COc1ccc(/C=C/Cc2nc3cc(Cl)cc(F)c3[nH]2)c(OC)c1 587929029 KFNVRSZCCGEVQW-ONEGZZNKSA-N 346.789 4.629 0 1 EJAF COc1ccc(CCC2CCN(CCc3ccc(F)cc3)CC2)cc1 653820985 CUDVATXKWQGPPU-UHFFFAOYSA-N 341.470 4.722 0 1 EJAF C(=Cc1cncc(OCCc2c[nH]c3ccccc23)c1)c1ccncc1 1857624024 QXSWYUAVQZDEEH-UHFFFAOYSA-N 341.414 4.750 0 1 EJAF COc1c(O)c(C(C)C)cc2c1[C@@H]1[C@@H](C(=O)O)CCC(C)(C)[C@H]1CC2 2356505729 NNMDIMWITXQKTK-JLJPHGGASA-N 346.467 4.691 0 1 EJAF COc1cc(O)c(Cc2ccc(O)cc2)c(C=Cc2ccccc2)c1 2356761185 NXGAFUCUPABQGK-UHFFFAOYSA-N 332.399 4.868 0 1 EJAF C[C@@]1(Oc2ccccc2)CCN(Cc2ccc(-c3ccccn3)cc2)C1 61905539 BUPLSHRHZTYEAU-HSZRJFAPSA-N 344.458 4.792 0 3 EJAF O[C@@H](c1ccc(F)c(F)c1)c1nc(-c2ccc(Cl)cc2)cs1 61929004 XCHMWVLPAYVBRJ-HNNXBMFYSA-N 337.778 4.823 0 3 EJAF CC[C@@H](C)n1c(SCc2ccc(F)cc2)nc2ccsc2c1=O 2925319 YWZIJBCCOFPDAA-LLVKDONJSA-N 348.468 4.860 0 1 EJAF O=C(O)CCCCCC[C@@H]1CCC[C@@H]1NCCCOc1ccccc1 27991221 PRTRKNSLXJWNHN-QUCCMNQESA-N 347.499 4.639 0 1 EJAF c1ccc(COC[C@@H]2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1 45348628 WPMDUWWKHBVKST-FQEVSTJZSA-N 341.414 4.913 0 1 EJAF Cc1ccc2c(c1)[C@H](OC1C[C@@H]3CC[C@@H](C1)N3C)c1ccccc1CC2 101107237 ZVJKWNUTNBSFNC-MZLICYQSSA-N 347.502 4.825 0 1 EJAF C1=C\CNc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1 137314453 USIDNFXDNPBRBR-UPHRSURJSA-N 344.418 4.638 0 1 EJAF Brc1ccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2c1 586884952 KFPXNRLGLJGVCI-RDTXWAMCSA-N 339.236 4.697 0 1 EJAF Clc1cccnc1-c1nc2cc(Br)cc(Cl)c2[nH]1 587065170 KXASEUWBGNAXPJ-UHFFFAOYSA-N 343.011 4.694 0 1 EJAF CCc1ccc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2c1 587120412 IAXFLUMHOWTOOS-UHFFFAOYSA-N 348.250 4.553 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1ccc(C)c4ccccc14)[C@@H](C2)C3=O 587446890 HNKCNEZJDIHUDP-AVRDEDQJSA-N 330.383 4.646 0 1 EJAF C[C@@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2O1 587532991 RUBJPHHQCYNNQE-PEBXRYMYSA-N 334.415 4.597 0 1 EJAF Cc1ccc(CNC(=O)c2c(C)[nH]c3ccc(F)c(Cl)c23)cc1 587631572 PBXZLYJEVORYFX-UHFFFAOYSA-N 330.790 4.507 0 1 EJAF CCOC(=O)c1c(-c2cc(F)c(F)cc2F)[nH]c2cc(F)ccc12 587633881 MQDZQQITDVNCGG-UHFFFAOYSA-N 337.272 4.568 0 1 EJAF CC1(C)C=Cc2c(ccc(-c3oc4cc(O)ccc4c3C=O)c2O)O1 1772609410 KYFLRKDPPWJMJJ-UHFFFAOYSA-N 336.343 4.508 0 1 EJAF CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](C)[C@H](O)C[C@@H]2[C@@]1(C)C=C(C)C=CC(=O)O 2356377572 FFRJHWIQULDGGE-DAKQKNLNSA-N 344.495 4.755 0 1 EJAF COc1ccc(-c2oc3cccnc3c2-c2ccc(OC)nc2)cc1 15934064 ZXOUUXAYWDAGMO-UHFFFAOYSA-N 332.359 4.574 0 3 EJAF CCc1ccc([C@@H](O)c2nc(-c3ccc4ccccc4c3)c[nH]2)cc1 61926426 LKDHCBAZDRJTTI-OAQYLSRUSA-N 328.415 4.874 0 3 EJAF CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C 13298424 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Cc1ccc(CSCCc2nc3c(F)cnc(Cl)c3[nH]2)cc1 586971634 WKWKIBHLBVDKHI-UHFFFAOYSA-N 335.835 4.535 0 1 EJAF Cc1cc2nc(Cc3ccc(Br)c(C)c3)[nH]c2cc1F 586978154 YEFLLNGWOMEISL-UHFFFAOYSA-N 333.204 4.672 0 1 EJAF Cc1ccc(-c2nc(-c3nc4cc5c(cc4[nH]3)OCO5)c(C)s2)cc1 587013264 QXPIAKBAMJMFOP-UHFFFAOYSA-N 349.415 4.699 0 1 EJAF Cc1cc2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c2cc1C 587120506 MHOSFHAGOUECRE-UHFFFAOYSA-N 330.313 4.742 0 1 EJAF Oc1ccc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c2c1 587150757 SGUKXHKZOBCLIG-LJQANCHMSA-N 333.366 4.609 0 1 EJAF CC(C)(C)c1cccc2nc(/C=C\C(=O)Nc3ccc(F)cc3)[nH]c12 587166515 DFLRBGDNTCYJBE-QXMHVHEDSA-N 337.398 4.651 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)Cc1ccc(O)cc1C3 587207914 YWABRQHAJTVATP-UHFFFAOYSA-N 349.389 4.647 0 1 EJAF COc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1F 587504165 HQFJBXGZWPJJBF-NRFANRHFSA-N 340.394 4.594 0 1 EJAF CC(=O)c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1 587533117 ULBVYKSOXDRDTL-INIZCTEOSA-N 326.417 4.536 0 1 EJAF CCCCC[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587600082 KRUWNDQFBRVAKW-YLJYHZDGSA-N 326.392 4.693 0 1 EJAF CCc1c(-c2cn(CC(=O)O)c3ccccc23)[nH]c2cccc(F)c12 587635370 FYWZZEWONSFFBG-UHFFFAOYSA-N 336.366 4.576 0 1 EJAF COc1cc2nc(Cc3ccccc3-c3ccccc3)[nH]c2cc1OC 587958401 AHSLHHVEWRSPQS-UHFFFAOYSA-N 344.414 4.838 0 1 EJAF c1ccc2c(CC[n+]3cccc(-c4c[nH]c5ccccc45)c3)c[nH]c2c1 1857538285 HGNAHURVHNJDOJ-UHFFFAOYSA-N 338.434 4.846 0 1 EJAF CC=C(C)[C@@H]1O[C@@H]2C(C)=C[C@](C)(C=CC(=O)O)[C@@H]3C(C)=C[C@@]1(C)[C@@]23C 2356464344 GNTZLKVQQONGDC-ZOJFBHTKSA-N 342.479 4.916 0 1 EJAF CC[C@@H](C)c1nc2c(c(N3CCC3=O)c1-c1ccccc1)CCCC2 12477692 GSLISMGCNXUEHK-OAHLLOKOSA-N 334.463 4.878 0 3 EJAF c1ccc(-c2cc3ccccn3c2)c(OCCCN2CCCCC2)c1 1909666 OGQKJZPIDFFUTC-UHFFFAOYSA-N 334.463 4.861 0 1 EJAF Cc1ccccc1Nc1ccc2c(c1)[nH]c(=O)n2CC1CCCCC1 3942719 BULVVOAMLWUBIW-UHFFFAOYSA-N 335.451 4.962 0 1 EJAF CCc1ccc2[nH]c(C[C@H](CC(=O)O)c3ccc(Cl)cc3)nc2c1 72142330 KDPHWNKFDVZSPY-CQSZACIVSA-N 342.826 4.580 0 1 EJAF Clc1ccc(-n2cc(-c3nc4cc5ccccc5cc4[nH]3)nn2)cc1 587076016 NWDVZEVDVQFOBR-UHFFFAOYSA-N 345.793 4.617 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)CC1(CC(c3cccc(Cl)c3)C1)O2 587378696 OYKAIAPMHVMAAM-UHFFFAOYSA-N 327.811 4.512 0 1 EJAF COc1cc2c3c(c1)OC1(CCC(c4ccc(C)cc4)CC1)[C@@H](C2)C3=O 587447202 NOVIKDYHQNQXOW-DWVUQKNYSA-N 348.442 4.848 0 1 EJAF COc1ccc(-c2[nH]c3c(C)cc(Cl)cc3c2CC(=O)O)cc1F 587624779 RBTHUPOUTSFHLG-UHFFFAOYSA-N 347.773 4.572 0 1 EJAF Cc1cccc(O[C@H](C)[C@@]2(C)c3c(F)cccc3C[C@@H]3CCCN32)c1 963094206 LKBXVFBJDVUIBU-NRJQMVOHSA-N 339.454 4.837 0 1 EJAF COc1c(C(C)(C)O)cc2c(c1O)[C@@]1(C)CCCC(C)(C)[C@H]1CC2 2356496422 JCERASNGKVALPA-VFNWGFHPSA-N 332.484 4.658 0 1 EJAF Clc1[nH]c2c(Cl)c(I)ccc2c1Cl 2356789422 DGSAVFIFNNDTLZ-UHFFFAOYSA-N 346.382 4.733 0 1 EJAF CC(C)CCNC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccoc1 773866 QXPFQPNRTOFLKT-UHFFFAOYSA-N 342.370 4.517 0 1 EJAF Cc1cc(C(C)(C)C)c(OC(=O)c2cnccn2)c(C(C)(C)C)c1 6521522 CCJOVJDRUNEJHU-UHFFFAOYSA-N 326.440 4.599 0 1 EJAF c1ccc(CO[C@H](Cn2cnc3ccccc32)c2ccccc2)cc1 28821349 GWNJTBHGDUZTEE-JOCHJYFZSA-N 328.415 4.994 0 1 EJAF CC(C)=C[C@@](O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F 28954209 SWGOMNKHXOBYKB-GFCCVEGCSA-N 339.144 4.586 0 1 EJAF CCCCC(CCCC)N1N=C(c2cc(C)cc(C)c2)OCC1=O 40834985 ZUGWNYVZFBLBEW-UHFFFAOYSA-N 330.472 4.573 0 1 EJAF Cc1cccc(NC(=O)Nc2cc(CC3CC3)nn2-c2ccccc2)c1 96273818 AQQAHAYQAJHXGR-UHFFFAOYSA-N 346.434 4.777 0 1 EJAF Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCC[C@@]23CCN1CCc1ccccc1 100895449 LSTHMGDZXZATNR-RBZQAINGSA-N 347.502 4.693 0 1 EJAF Cc1cc2c3ccccc3n3c2c2c1O[C@@]1(C)C[C@H]2[C@H](C[C@@H]1O)C3(C)C 104376700 SIYXICWJEWHFMI-PWDLFRTRSA-N 347.458 4.857 0 1 EJAF endogenous,in-man Cc1ccccc1NC(=O)c1ccccc1NC(=O)C1CCCCC1 199852075 PGVVAPDKWDNFEU-UHFFFAOYSA-N 336.435 4.766 0 1 EJAF Fc1cc([C@H](CC2CNC2)Oc2ccccc2Cl)ccc1Cl 299836002 FQRVPUNOHDAYPI-KRWDZBQOSA-N 340.225 4.862 0 1 EJAF O=C1c2ccccc2-c2cc(-c3cn4ccccc4n3)nc3cccc1c23 587105706 FJFRIEASXKUHSU-UHFFFAOYSA-N 347.377 4.761 0 1 EJAF FC(F)(F)c1cccc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)c1 587111878 FHWBDLBWDKMGIM-UHFFFAOYSA-N 332.112 4.951 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)CC1(CCC3(CCc4ccccc43)CC1)O2 587409462 VAWJZKWCDCJRSL-UHFFFAOYSA-N 347.458 4.739 0 1 EJAF CCCCn1nc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1C 587516718 UXQPWKVWKHFGPK-FQEVSTJZSA-N 338.451 4.577 0 1 EJAF C[C@H]1CCC[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)[C@H]1C 587823012 NZCVDBACDPGKJZ-HBGPKNEHSA-N 340.280 4.774 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C2CCCCC2)N1 587824874 ZONNNUMWSZLITA-MGPLVRAMSA-N 326.253 4.744 0 1 EJAF COc1cc2c(cc1OC)[C@]1(CC[C@@H]3CCCC[C@@H]3C1)N(C)[C@@H](C)C2 962559283 BUGCSZNJBYUFAZ-NRVIRDBHSA-N 343.511 4.766 0 1 EJAF CN(C(=O)c1ccccc1)c1cccc(-c2cc3ncccc3[nH]2)c1 1857554956 ATEHUTNIVZWZNK-UHFFFAOYSA-N 327.387 4.507 0 1 EJAF CC(=CCCC(C)=CCCC1=CC(=O)OC1)CCC=C(C)C(=O)O 2356541575 VBZXBFNXHOZDBI-UHFFFAOYSA-N 332.440 4.734 0 1 EJAF CCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3[C@@H](O)C[C@H]21 2356567132 IIJNFKFCEBNSCL-YVNJGZBMSA-N 344.495 4.874 0 1 EJAF F[C@@H]1CCNC[C@H]1c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12 13862739 KVZUKTSYJONTHS-HZPDHXFCSA-N 328.818 4.903 0 1 EJAF Cc1ccc(/C=C(\c2ccccc2)c2ccc(S(C)(=O)=O)cc2)cc1 28123193 OKYHBSFDSASVNT-CJLVFECKSA-N 348.467 4.987 0 1 EJAF CCN(CC)CCC[C@H](C)Nc1c2c(nc3c1CCCC3)CCCC2 29553951 YKORLKMHNGQVSH-KRWDZBQOSA-N 343.559 4.762 0 1 EJAF CC(C)(C)C(=O)Oc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1 49803290 XGLKCQIBWCTWQG-SAPNQHFASA-N 348.446 4.700 0 1 EJAF CCCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1 71296042 KWFCJFTZAXQGSP-UHFFFAOYSA-N 347.418 4.846 0 1 EJAF COC(=O)c1ccc(Nc2nccc3[nH]c(-c4ccsc4)cc23)cc1 82078090 PDUNXARUAVDUHA-UHFFFAOYSA-N 349.415 4.822 0 1 EJAF O=C1NC[C@@H](c2ccc(Cl)c(Cl)c2)[C@H]1c1ccccc1Cl 96929870 DARUNLRORREIKV-XHDPSFHLSA-N 340.637 4.644 0 1 EJAF CC(C)(C)[C@@H](c1ccccc1)[C@H]1C(=O)O[C@@H]2CCCCCC[C@@H]2C1=O 169714836 LJCFYBJNJHFGQX-MANSERQUSA-N 342.479 4.897 0 1 EJAF O=C(Nc1cccc(Cl)c1Cl)c1cc(-c2cccc(O)c2)on1 210900253 YYTSWJLHSHWSKN-UHFFFAOYSA-N 349.173 4.606 0 1 EJAF COc1cc2nc(C)c(-c3ccc(C(C)=O)cc3)c(O)c2cc1Cl 299830964 ZJIRLPOGGIGLAZ-UHFFFAOYSA-N 341.794 4.780 0 1 EJAF CC[C@@H](C)[C@H]1Cc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586990691 NVDLRUPUJKMQOT-CHWSQXEVSA-N 343.426 4.913 0 1 EJAF Oc1ccc2scc(-c3nc4ccc(Br)cc4[nH]3)c2c1 587033061 QMUOYUYFICIPJR-UHFFFAOYSA-N 345.221 4.913 0 1 EJAF Cc1cc(Cl)ccc1OCCCc1nc2ccc(Cl)nc2[nH]1 587067176 WXWLWBGVNXUUPH-UHFFFAOYSA-N 336.222 4.585 0 1 EJAF COc1cccc(-c2c(CC[C@H](C)O)cnc3c2oc2ccccc23)c1 587365015 CEIXJAZPYQNXAH-AWEZNQCLSA-N 347.414 4.970 0 1 EJAF CCC[C@]1(c2ccc(Cl)s2)CC(=O)c2cc(C)cc(N)c2O1 587412283 YHYMORSWLKAPCU-QGZVFWFLSA-N 335.856 4.953 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(c1cc(C)c(C)cc1Cl)[C@@H](C2)C3=O 587422690 RGPYJQICLZOSFZ-MGPUTAFESA-N 342.822 4.628 0 1 EJAF CCc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587817594 CULHYUZUUGIYPO-BBATYDOGSA-N 348.259 4.774 0 1 EJAF CC[C@@]1(C2CCCC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587821546 VPILOHXTLIXNTB-DIFFPNOSSA-N 340.280 4.918 0 1 EJAF CC[C@H](C)[C@@H]1CC[C@H](CCC[C@H](CO)CCCC(C)C)C(=O)O1 2356640692 NGJUXOGMXOCVHC-RDGPPVDQSA-N 326.521 4.959 0 1 EJAF CC(C)(C)c1ccc(N[C@H]2CCCC[C@@H]2NC(=O)c2ccco2)cc1 2356876151 ZHVMRVMGQKSOKL-ROUUACIJSA-N 340.467 4.730 0 1 EJAF COc1ccc([C@H]2Nc3ccccc3C(=O)N2C2CCCCC2)cc1 483894 LXTHSKYCMOLNLE-FQEVSTJZSA-N 336.435 4.594 0 3 EJAF COc1cc(/C=C\c2ccc(Br)cc2)cc(OC)c1OC 5808105 UBBBWYGKBDCYDY-PLNGDYQASA-N 349.224 4.645 0 1 EJAF Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc(-c2ccccc2)o1 45484478 BYYVTPCGYPACOV-YBEGLDIGSA-N 335.384 4.981 0 1 EJAF c1cn2c(NC3CCCCC3)c(-c3ccc4[nH]ncc4c3)nc2s1 66073643 HENXDAXZQIPSPS-UHFFFAOYSA-N 337.452 4.684 0 1 EJAF Cc1ccncc1N1CCN(c2ccc(-c3ccccc3)cc2)C1=O 169706591 NHCCPRGGHAVWLO-UHFFFAOYSA-N 329.403 4.504 0 1 EJAF COc1cc(/C=C/c2ccccc2)cc(O)c1Cc1ccc(O)cc1 205486435 NVTVXFHNZZSTKH-BQYQJAHWSA-N 332.399 4.868 0 1 EJAF Cc1cc(Cl)ccc1Oc1coc(COc2ccccc2)cc1=O 473115321 RRINOXAGNWYZPN-UHFFFAOYSA-N 342.778 4.973 0 1 EJAF CCCN=c1[nH]cc(-c2ccncc2-c2ccc(Cl)cc2)s1 473124185 WTINJOMVBPIJBP-UHFFFAOYSA-N 329.856 4.769 0 1 EJAF N=c1cc2[nH]c(-c3ccc(-c4cc(Cl)ccc4Cl)o3)nc2c[nH]1 587050250 GTJXGHLUHZZINI-UHFFFAOYSA-N 345.189 4.604 0 1 EJAF CC/C(C)=C(/N)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587104345 QLAZMFNBXYJINS-CPNJWEJPSA-N 328.415 4.631 0 1 EJAF COc1cc2nc(C3CC(F)(c4cccc(F)c4)C3)[nH]c2cc1F 587131649 QSPQOKAGHNYLKF-UHFFFAOYSA-N 332.325 4.592 0 1 EJAF Fc1cccc([C@@H]2C[C@H]2c2nc3cccc(Br)c3[nH]2)c1F 587151462 HXUSSUPEXVAHKY-VHSXEESVSA-N 349.178 4.875 0 1 EJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3ccc(Br)cc3[nH]2)c1 587162578 XGLWWVCVRCEYGJ-STQMWFEESA-N 331.188 4.736 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1cc(C)c(Cl)cc1Cl)[C@@H](C2)C3=O 587419421 CYHWBPQGPKWSHP-SGTLLEGYSA-N 349.213 4.799 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CC)([C@@H]1CCOC(C)(C)C1)CC2=O 587484313 SPWGUQMYDNSGCL-SPLOXXLWSA-N 346.467 4.664 0 1 EJAF C/C=C\[C@]1([C@H](C)CC)N[C@H](C)Cc2ccc(F)c(Br)c21 587812583 JFSMUYSSAOLYKB-VVVZBPGISA-N 340.280 4.940 0 1 EJAF COc1cc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c2cc1F 587961158 KAXWPSWEKFDPRH-UHFFFAOYSA-N 332.378 4.968 0 1 EJAF COc1ccc2c(c1)[C@H]([C@@H]1CCc3ccccc3C1)N(C(C)C)CC2 962090535 LOYIEBDPWMUCMJ-OFNKIYASSA-N 335.491 4.808 0 1 EJAF C/C=C1/[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C 1772576002 LMLMIVGTRCATIZ-FWLPUQOOSA-N 331.544 4.534 0 1 EJAF c1ccc(-c2nc(NC3Cc4ccccc4C3)c3ccccc3n2)cc1 1772627063 DCLFPHIXBNDNBF-UHFFFAOYSA-N 337.426 4.876 0 1 EJAF CC[C@]1(CC(=O)O)OC[C@H](Cc2ccccc2)c2c1[nH]c1ccccc21 590 BUUODSZYUAZDIF-KSFYIVLOSA-N 349.430 4.604 0 1 EJAF in-man C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@H](CC[C@H]3CCC(C)(C)N3C)[C@@H]12 28347073 GGJSWQALDWFCMN-IJMQKCTASA-N 347.543 4.643 0 1 EJAF Cc1ccc2c(c1F)[C@@H]1CCN[C@@H](Cc3cccc4ccccc34)[C@@H]1N2 40461370 WHVXCZHAEQZAPK-GREBRCKQSA-N 346.449 4.770 0 1 EJAF CCCc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1 45340361 NRGQTIMDGBRDBQ-UHFFFAOYSA-N 344.414 4.813 0 1 EJAF CN1[C@H]2CC[C@@H]1C[C@@H](O[C@H](c1ccc(F)cc1)c1cccc(F)c1)C2 100834233 MIJCRUAXIVIMFX-PLACYPQZSA-N 343.417 4.696 0 1 EJAF CC1(C)[C@@H](c2nnc(-c3cccc(F)c3)o2)[C@@H]1C=C(Cl)Cl 103275746 SLYMXJLYORWNKS-CMPLNLGQSA-N 327.186 4.934 0 1 EJAF CCC(=O)[C@H]1[C@@H](c2ccc(CC)c3ccccc23)C[C@H]2CC[C@H]1N2C 253682121 BFBVDOLDGWMJFI-SUIZVZERSA-N 335.491 4.948 0 1 EJAF O=C1c2ccccc2-c2cc(-c3cnc(Cl)cn3)nc3cccc1c23 587104979 ZVTIKSXMYXMCDC-UHFFFAOYSA-N 343.773 4.557 0 1 EJAF Cc1cc2nc(-c3ccc(C(F)(F)F)cc3C(=O)O)[nH]c2cc1C 587109970 YSVUHHNRWPQHJL-UHFFFAOYSA-N 334.297 4.564 0 1 EJAF CC[C@H](Oc1ccccc1F)c1nc2ccc(Br)cc2[nH]1 587154254 AQNYTBNHMDHYES-AWEZNQCLSA-N 349.203 4.995 0 1 EJAF CC[C@H](Oc1ccccc1F)c1nc2ccc(C(C)(C)C)nc2[nH]1 587154722 HDVHAXMCQSEGEA-AWEZNQCLSA-N 327.403 4.925 0 1 EJAF Cc1ccc(NC2(c3nc4cc(Cl)ncc4[nH]3)CCCC2)cc1 587236698 FMQBWZBCJIUHGW-UHFFFAOYSA-N 326.831 4.801 0 1 EJAF Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3c(C)ccnc3[nH]2)c1 587240439 FBXFABWNWLRRJG-UHFFFAOYSA-N 343.434 4.876 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(CCC[C@H]1CCc1ccccc1)[C@@H](C2)C3=O 587447869 WSFCAQXYXDMOPF-WCAVRKLYSA-N 348.442 4.614 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(F)ccc1OCC)CC2=O 587469126 WNJYECYMFGMWMO-LJQANCHMSA-N 344.382 4.589 0 1 EJAF C[C@@H]1Cc2cc(F)ccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587510079 USSNEQJGMAJGTQ-DMZKTXOQSA-N 336.406 4.757 0 1 EJAF Fc1ccc2nc(CC3CCCCCC3)[nH]c2c1Br 587960714 MUKQNIKQJVPXIS-UHFFFAOYSA-N 325.225 4.977 0 1 EJAF CCCCNc1nc(C)c([C@@]2(C)NCCc3cc(C)c(F)cc32)s1 962370010 DDKRIJQKZJUXSC-IBGZPJMESA-N 347.503 4.520 0 1 EJAF C[C@H]1C[C@H](C(=O)Nc2nc3ccc(N(C)C)cc3s2)CC(C)(C)C1 1857765647 BRCAHPHDWIEXSJ-STQMWFEESA-N 345.512 4.763 0 1 EJAF COC(=O)C=C(C)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=C[C@H](O)C[C@@H]21 2356657445 GORPKZYGDKNNSA-BMOGTECYSA-N 334.500 4.656 0 1 EJAF CC=C[C@@H]1OC[C@]2(COC(=O)NCCCCC)[C@@H](C)[C@@H]1C(C)=C[C@H]2C 2356711853 CSSJDGXKUUQMTC-QFCZJPRCSA-N 349.515 4.712 0 1 EJAF Cc1ccccc1-c1csc([C@@](O)(c2ccccc2)C(F)(F)F)n1 61926886 GOSBRHAOIOBHOV-KRWDZBQOSA-N 349.377 4.917 0 3 EJAF Cc1ccc(CN2CCC([C@H]3CCc4ccccc4C3=O)CC2)cc1 13734297 UDLOEFIJNKLNAS-JOCHJYFZSA-N 333.475 4.652 0 1 EJAF Clc1ccc2c(c1)[C@H]1CCN[C@@H](Cc3cccc4ccccc34)[C@H]1N2 26668038 SWAXUOIPNPGYRL-COPCDDAFSA-N 348.877 4.976 0 1 EJAF CC[C@]1(CCCCN2CCc3ccccc3C2)C(=O)Nc2ccccc21 29053665 REUFZKACGIXUOM-HSZRJFAPSA-N 348.490 4.515 0 1 EJAF COc1c(C)cnc(CCC[C@@]2(C)Nc3ccccc3S2)c1C 29556638 WWLGKMRPOVJMAX-IBGZPJMESA-N 328.481 4.964 0 1 EJAF CSc1ccc(C2=NCCCN=C2c2ccccc2Cl)cc1 40379884 JSUPQOGCNJFCST-UHFFFAOYSA-N 328.868 4.744 0 1 EJAF O=C(O)CCc1ccc(NCc2cccc(-c3ccccc3)c2)cc1 71319389 QGGAXEHCBJKZTM-UHFFFAOYSA-N 331.415 4.983 0 1 EJAF COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3ccccc3C)n12 73159095 VVBTTWHJRZWRPW-UHFFFAOYSA-N 335.382 4.622 0 1 EJAF Cc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1 82152869 OWQZSPCKUCPBPY-UHFFFAOYSA-N 333.500 4.979 0 1 EJAF COc1ccc(C(CCCN)(c2ccccc2)c2ccccc2)cc1 95585803 IRHHFVBHMPOEPM-UHFFFAOYSA-N 331.459 4.769 0 1 EJAF NCCc1c[nH]c2ccc(OCc3ccc(-c4ccccc4)cc3)cc12 95597064 URVYUTGHSFPRGZ-UHFFFAOYSA-N 342.442 4.915 0 1 EJAF Cc1sc(N(C)C(=O)c2ccccc2)nc1-c1ccc(F)cc1 207482334 BBDNCVLLTHHVLV-UHFFFAOYSA-N 326.396 4.534 0 1 EJAF O=[S@](c1ccccc1)c1c(O)c(-c2cccnc2)cc2ccccc12 299835110 LRJPVCBOKXCHNS-RUZDIDTESA-N 345.423 4.774 0 1 EJAF O=C(Cc1ccc(Cl)cc1)c1nc2c(F)c(F)c(Cl)cc2[nH]1 587072245 POWZVQXMQDWCDX-UHFFFAOYSA-N 341.144 4.573 0 1 EJAF Cc1cc2nc(-c3cc(-c4ccc(F)c(F)c4)nn3C)[nH]c2cc1C 587147275 JWTKZGGCXIYBDF-UHFFFAOYSA-N 338.361 4.525 0 1 EJAF CC[C@H](Oc1ccccc1F)c1nc2cc(Cl)nc(Cl)c2[nH]1 587154322 CBBDZELDHUYXBD-JTQLQIEISA-N 340.185 4.934 0 1 EJAF Cc1c(-c2ccc(OCC(F)F)cc2)nc2cccc3c2c1CC3 587210346 PNDSFNAGSLZVOA-UHFFFAOYSA-N 325.358 4.953 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(F)cc1)(C1CCCC1)O2 587384540 LWHCNXXGIGGAOZ-NRFANRHFSA-N 339.410 4.767 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(CCc1ccsc1)CC2=O 587493308 DQZUQKWTYBUCON-IBGZPJMESA-N 330.449 4.763 0 1 EJAF CCC[C@@]1(C2CC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587816383 XKXZVQXKIJVARC-HWPZZCPQSA-N 326.253 4.528 0 1 EJAF COc1c(C)cc(O)n1-c1cc(OC(C)C)c(Cl)cc1Cl 587942835 BUIBMMFPXPZIKN-UHFFFAOYSA-N 330.211 4.594 0 1 EJAF CC/C(=C/c1nc2ccnc(Br)c2[nH]1)c1ccc(C)cc1 587968478 TXUASBSFLMMBSR-BENRWUELSA-N 342.240 4.979 0 1 EJAF C[C@@]1(COCc2ccccc2)NCCc2c(Cl)cc(Cl)cc21 963104134 HCZCVCLCCACZDS-SFHVURJKSA-N 336.262 4.571 0 1 EJAF CCOC(=O)N1CC[C@H]2C[C@H]1c1cc(-c3cccc(OC)c3)ccc12 102204433 SIRJKTZFXNWXIJ-JXFKEZNVSA-N 337.419 4.753 0 3 EJAF CCCCC[C@H](O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O 5551039 POFQOMOFTOFTNO-OKZBNKHCSA-N 340.504 4.728 0 1 EJAF CC(=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3C 13643127 ZNJOGRHLYABXHD-BXFNTKGLSA-N 332.528 4.841 0 1 EJAF COC(=O)C1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC(=O)c1ccoc1 15162760 VFOUERLEVBHGEB-FEHMIHBQSA-N 344.451 4.804 0 1 EJAF biogenic CCC(=O)[C@@H]1[C@@H](c2ccc3cc(CC)ccc3c2)C[C@@H]2CC[C@H]1N2C 29252159 QOVJLYZOGHRTLX-ZZLPTCMGSA-N 335.491 4.948 0 1 EJAF CN[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 38821243 ZBGNYXYMSKSPSB-IRZCEHGHSA-N 333.560 4.614 0 1 EJAF biogenic CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2F)cc1 40829404 UVEQUQCDRQITMM-UHFFFAOYSA-N 348.487 4.727 0 1 EJAF COc1ccc(COc2ccc([C@H](C=C(C)C)CC(=O)O)cc2)cc1 73195649 SDYLLWIGCOZGQN-GOSISDBHSA-N 340.419 4.799 0 1 EJAF CCCCc1cc(-n2nc3c(cnc4cc(C)ccc43)c2O)cs1 96900036 YGSKDIODXZPAIJ-UHFFFAOYSA-N 337.448 4.992 0 1 EJAF CC[C@]1(C)Oc2c(NC(=O)c3cccnc3Cl)cccc2[C@H](C)O1 103185805 ZYNSABAKIVOKFP-VOJFVSQTSA-N 346.814 4.584 0 1 EJAF COc1cccc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c12 587060818 NEGPWLQHIYTXNQ-UHFFFAOYSA-N 325.755 4.547 0 1 EJAF C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)cnc2[nH]1 587068940 GOMRTHLHZLHPGQ-VIFPVBQESA-N 334.206 4.641 0 1 EJAF Clc1cc2[nH]c(-c3ccc(-c4ccccc4)c(Cl)n3)nc2cn1 587083592 BKDZDURBLBITFO-UHFFFAOYSA-N 341.201 4.994 0 1 EJAF Cc1n[nH]c(C)c1-c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587098064 UJDPJAKMBAKIIB-UHFFFAOYSA-N 339.398 4.762 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2-c2ccc(F)cc21 587383772 GHNUNTVMDPBFCO-QFIPXVFZSA-N 345.373 4.606 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CCC)(c1ccc(N)cc1)CC2=O 587468867 DYRAADPPQYUSAK-OAQYLSRUSA-N 339.435 4.588 0 1 EJAF COc1ccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)cc1O 587786672 NTQPJOQWAAONML-UHFFFAOYSA-N 334.350 4.750 0 1 EJAF N[C@H](N=O)c1ccc2nc(Cc3ccccc3-c3ccccc3)[nH]c2c1 587960210 YQDMGDCZXCYNNZ-OAQYLSRUSA-N 342.402 4.544 0 1 EJAF COc1ccc2c(c1OC)[C@@H](CCc1ccccc1C)N(C)[C@@H](C)C2 962619735 GAYBRWXZDWRTSW-QFBILLFUSA-N 339.479 4.563 0 1 EJAF FC(F)(F)Oc1ccc(-c2noc(-c3ccc4[nH]ccc4c3)n2)cc1 1217129678 ACGMZWBACURWPY-UHFFFAOYSA-N 345.280 4.784 0 1 EJAF C[C@]12CC=C(CC(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12 2356876610 ZMIHCYKKQDEVNI-NQDKFLQJSA-N 330.468 4.609 0 1 EJAF O=C(Nc1ccccc1Cl)c1cccc(NC(=O)C2CCCC2)c1 365484 PADGOLRYXKBYHE-UHFFFAOYSA-N 342.826 4.721 0 3 EJAF CC(C)[C@]1(c2ccccc2)ON(c2ccccc2C(F)(F)F)C1=O 36387707 TXCUZFRCEXPQRJ-QGZVFWFLSA-N 335.325 4.535 0 3 EJAF Oc1n[nH]c2c1[C@H](CCc1cccc(Cl)c1)O[C@H](C1CCCC1)C2 95570357 OOHQQTKNMCAKQZ-IRXDYDNUSA-N 346.858 4.574 0 3 EJAF CS(=O)(=O)c1ccc(-c2[nH]c(Cl)cc2-c2ccc(F)cc2)cc1 13743572 NCLSKVQOUAAIPQ-UHFFFAOYSA-N 349.814 4.545 0 1 EJAF Cc1ccc2c(c1C)CN(CCn1cccc1)C[C@@H]2c1ccccc1 40563801 VRMXMSUWQHYHGH-HSZRJFAPSA-N 330.475 4.753 0 1 EJAF CCN1[C@H]2CC[C@H]1CC(OC1c3ccccc3CCc3ccccc31)C2 101513050 DHRKSLQLVPJWDI-PMACEKPBSA-N 347.502 4.907 0 1 EJAF CC[C@]1(C(=O)OCCc2csc(Cl)c2)[C@@H](C)C1(Cl)Cl 103282935 OKXYEHAFIJMPME-PRHODGIISA-N 341.687 4.707 0 1 EJAF CN1[C@H]2CCC[C@@H]1C[C@H]2OC(c1ccc(F)cc1)c1ccc(F)cc1 137243717 JBONEHVIUFEJGP-HSALFYBXSA-N 343.417 4.696 0 1 EJAF c1ccc(-c2ccc3nnc(Cc4ccc5ncccc5c4)n3c2)cc1 166085949 BQOADGBJFIFQSD-UHFFFAOYSA-N 336.398 4.535 0 1 EJAF Cc1ccc2ccccc2c1-c1nc2cc(Br)ncc2[nH]1 586883781 NWCHLBHUUONXCH-UHFFFAOYSA-N 338.208 4.849 0 1 EJAF CCc1ccc2nc(-c3ccnc(Cl)c3Br)[nH]c2c1 586978930 CRXBUJJZBQQQIV-UHFFFAOYSA-N 336.620 4.603 0 1 EJAF Clc1cccc(-c2cc(-c3nc4c(ccc5ncccc54)[nH]3)n[nH]2)c1 587068095 HHIRLTYVVYHKMH-UHFFFAOYSA-N 345.793 4.822 0 1 EJAF C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(Cl)ncc2[nH]1 587111884 BPQZIUHHHZRBFO-SECBINFHSA-N 339.748 4.976 0 1 EJAF Cc1ccc(/C=C\c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1F 587146766 VXGOWJUSORBRKE-PLNGDYQASA-N 332.281 4.502 0 1 EJAF CC(=O)Cc1nc2cccc3c2c(c1C(C)C)-c1ccccc1C3=O 587205565 CEBCJMOMSQOZIH-UHFFFAOYSA-N 329.399 4.701 0 1 EJAF Cc1cc(F)c2[nH]c([C@H](NC(=O)OC(C)(C)C)C3CCCC3)nc2c1 587224114 DQBYZUULEXJFNQ-OAHLLOKOSA-N 347.434 4.766 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc([C@H]3CCCCO3)s1)O2 587409195 HEROTHHZQLAFER-CVEARBPZSA-N 343.448 4.587 0 1 EJAF O=C1C[C@]2(CC[C@@H]2OCc2ccccc2)Oc2c1ccc1c2CCCC1 587522668 JTYBWMUQINJLQM-GMAHTHKFSA-N 348.442 4.649 0 1 EJAF CCO[C@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1(CC)CC 587524147 NJZNYADHZGWBPC-UGKGYDQZSA-N 342.479 4.885 0 1 EJAF Cc1cc(Cl)cc2c(CC(=O)O)c(-c3cc(F)ccc3F)[nH]c12 587624960 XNUXFWZHPMRSMB-UHFFFAOYSA-N 335.737 4.702 0 1 EJAF CCCC1(CCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587811436 FZBWAJDUXWSHPC-LLVKDONJSA-N 328.269 4.918 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C2CCC2)(C2CC2)N1 587815214 KSKCPXYKATYLLH-BMLIUANNSA-N 338.264 4.528 0 1 EJAF Cc1cc(C)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587818543 IMNKRHYMIHWXPX-KZULUSFZSA-N 348.259 4.829 0 1 EJAF COc1cc2nc([C@H]3C[C@]3(C)c3ccccc3OC)[nH]c2cc1Cl 587928645 AJHOHAIRKCFSJT-CWTRNNRKSA-N 342.826 4.679 0 1 EJAF COc1cccc([C@H](C)Cc2nc3c(Cl)c(Cl)cnc3[nH]2)c1 587931139 MGIVUHFTERCLHG-SECBINFHSA-N 336.222 4.620 0 1 EJAF CCOP(=O)(OCC)[C@H](CCc1ccccc1)CSC(C)=O 1772580378 CERDRINGKUBWLC-MRXNPFEDSA-N 344.413 4.534 0 1 EJAF CN(C/C=C/c1cccc(C(F)(F)F)c1)Cc1ccc2c(c1)OCO2 1857536331 BIWBEKOMRPXPPQ-HWKANZROSA-N 349.352 4.579 0 1 EJAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC(C)=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1857623186 IQGZWLYDESGLID-WPZUVQBRSA-N 330.512 4.905 0 1 EJAF C[C@H](CC[C@@]1(C)[C@@H]2CCC[C@H](C(=O)O)[C@@]2(C)CC[C@H]1C)CC(=O)O 2356368733 NDZGOTBFXVTQGP-OQTPBVATSA-N 338.488 4.821 0 1 EJAF CN1C(=O)[C@H]([C@@H](Nc2ccccc2)c2ccccc2)c2ccccc21 206048559 NHWRTUMXMBXQQC-SFTDATJTSA-N 328.415 4.600 0 3 EJAF CCC(=O)Oc1c2ccsc2c(OC(=O)CC)c2ccsc12 1648907 OVFXCBKEPLFEQJ-UHFFFAOYSA-N 334.418 4.747 0 1 EJAF Cc1ccc(CCCCCOc2ccc(C3=NCCO3)cc2)s1 1649682 GNOSMNWVRJWWKC-UHFFFAOYSA-N 329.465 4.625 0 1 EJAF Oc1ccc(C[C@H](c2ccc(O)cc2)C(F)(F)C(F)(F)F)cc1 13470351 GIUJCBHHSDJLCS-CQSZACIVSA-N 332.268 4.622 0 1 EJAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]23CCC(=O)C[C@H]2CC[C@@H]13 13558972 VBMBLOHWTJOZMT-BPMCRWTASA-N 330.512 4.739 0 1 EJAF CC(C)=CCC/C(=C/CC/C(C)=C/CCC1=CCOC1=O)C(=O)O 14655054 JDTDVNSTIWIUGF-BZGNCICPSA-N 332.440 4.734 0 1 EJAF O=C(O)Cc1cc(F)ccc1Nc1c(Cl)cc(F)cc1Cl 26395238 MMKRVVLSMWJNKO-UHFFFAOYSA-N 332.133 4.642 0 1 EJAF c1cncc(Oc2cccc(Nc3nccc(-c4nccs4)n3)c2)c1 34021485 ZLJCFZAJRAZCTH-UHFFFAOYSA-N 347.403 4.531 0 1 EJAF OC[C@@H]1C[C@H](c2ccc(-c3ccccc3)cc2)N(c2ccc(F)cc2)O1 34647321 ICVXVJPQVCKMCX-FCHUYYIVSA-N 349.405 4.737 0 1 EJAF N=C(Nc1ccc(Cl)cc1)c1ccccc1NCc1ccncc1 40766729 VQOWVYGPTLYPPB-UHFFFAOYSA-N 336.826 4.785 0 1 EJAF Clc1cccc(Nc2nc3ncccc3n2Cc2ccccc2)c1 84742477 ZUXBKNPXXBYRDR-UHFFFAOYSA-N 334.810 4.877 0 1 EJAF O=C1NC[C@@H](c2ccc(Cl)c(Cl)c2)[C@H]1c1cccc(Cl)c1 96929886 XOMFYIZXAHTPCL-SWLSCSKDSA-N 340.637 4.644 0 1 EJAF CO[C@]1(C)C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@H]1C3 257588646 VYVVNCBNYVCVGC-RWRVNDKOSA-N 334.500 4.889 0 1 EJAF endogenous,in-man CC1(C)COc2c(-c3nc4cc(Cl)nc(Cl)c4[nH]3)cccc21 586912811 VZQUJWCWXLWINU-UHFFFAOYSA-N 334.206 4.602 0 1 EJAF CCO[C@@H](C)c1nc(C)c(-c2nc3ccc4ncccc4c3[nH]2)s1 587014852 RSGIBCCCCGJXMY-NSHDSACASA-N 338.436 4.641 0 1 EJAF Cc1cc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c2cc1F 587017513 MLMKDWQXCXRJLX-UHFFFAOYSA-N 344.802 4.849 0 1 EJAF O=C(c1ccc(Br)o1)c1coc2ccc(Cl)cc12 587276419 OGLFLLWMNNBILO-UHFFFAOYSA-N 325.545 4.673 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1c(F)ccc(C)c1F)CC2=O 587465120 AUPZYLAMVLGPOX-INIZCTEOSA-N 332.346 4.638 0 1 EJAF CCCc1c(O)ccc2c1OC1(CC2=O)CC(Cc2ccccc2)C1 587480383 JUDKWCAPMDVPPH-UHFFFAOYSA-N 336.431 4.701 0 1 EJAF Cc1cc2nc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)[nH]c2cc1C 587521132 AMLNRZGYJRRWBP-HXUWFJFHSA-N 346.430 4.765 0 1 EJAF O=C1C[C@@H](CCCOc2ccccc2)Oc2c1ccc1c2CCCC1 587523704 OSCLDACIDZQTED-GOSISDBHSA-N 336.431 4.758 0 1 EJAF CCC(C)(C)c1ccc(OCc2nc3cc4c(cc3[nH]2)OCO4)cc1 587565630 NYRZGOSIDQVNQQ-UHFFFAOYSA-N 338.407 4.558 0 1 EJAF COc1ccc(-c2cccc(-c3nc4ccc(C)cc4[nH]3)c2)cc1O 587786262 KMRPTYQQNIYZIN-UHFFFAOYSA-N 330.387 4.920 0 1 EJAF CCC(CC)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587814573 UKBQFGMQQOFCPG-QLJPJBMISA-N 328.269 4.774 0 1 EJAF c1cnc2ccc3nc(COC45CC6CC(CC(C6)C4)C5)[nH]c3c2c1 587950118 JXWLHAPCRHTGIU-UHFFFAOYSA-N 333.435 4.597 0 1 EJAF Clc1cc2[nH]c(-c3ccc(OC4CCC4)cc3)nc2nc1Cl 587952155 ZPYRQGDFRVNCOW-UHFFFAOYSA-N 334.206 4.863 0 1 EJAF CC[C@]1(Cc2nc3ccc(F)c(C)c3[nH]2)CC(=O)c2ccccc2C1 587958926 AGCJKKTWZCOZJK-OAQYLSRUSA-N 336.410 4.778 0 1 EJAF N=c1c2ccccc2nc(-c2ccccc2)n1-c1ccc2[nH]ccc2c1 1772589484 RGAIGSNYXOIYFD-UHFFFAOYSA-N 336.398 4.653 0 1 EJAF CCCCN(CCCC)C[C@@H](O)c1cc(Cl)cc2cccnc12 1555884 UVDNWEUNSOTXKL-GOSISDBHSA-N 334.891 4.824 0 1 EJAF Brc1ccc(O[C@@H](c2ccccc2)C2CCNCC2)cc1 13530896 MCGNJPDUTMUJIM-SFHVURJKSA-N 346.268 4.569 0 1 EJAF OC1(c2ccc(Cl)cc2)CCN(CC2CCCCCCC2)CC1 13553184 AMDBWPUYNXJYJF-UHFFFAOYSA-N 335.919 4.984 0 1 EJAF CN1CCc2cccc3c2[C@H]1Cc1ccc(-c2ccccc2)c(O)c1-3 13757590 VEPWAMNFYDUZFF-HXUWFJFHSA-N 327.427 4.811 0 1 EJAF C1CCN(CCN2CCCC[C@@H]2C23CC4CC(CC(C4)C2)C3)CC1 22039959 XIFDFNPXYSKKEK-SWXIYASGSA-N 330.560 4.543 0 1 EJAF CCOC(=O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1ccsc1 28223940 JHGPQBJJUZHLED-UHFFFAOYSA-N 347.823 4.829 0 1 EJAF CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C[C@@H]1Sc1ccccc1 34172036 XGLWGCATXFVQIR-ILCCUAOLSA-N 348.508 4.898 0 1 EJAF CCOc1cccc(-c2nc(CN[C@H](CC)c3ccccc3)co2)c1 72186403 CXKCVAVLOOUXTP-HXUWFJFHSA-N 336.435 4.981 0 1 EJAF CCCC[n+]1ccn([C@H](c2ccccc2)c2cc3ccccc3o2)c1 95586153 YXUHWSULIGZEKM-JOCHJYFZSA-N 331.439 4.960 0 1 EJAF CN1[C@H]2CC[C@@H]1C[C@@H](OC(c1cccc(F)c1)c1cccc(F)c1)C2 100834213 REWRBJXOTYIRQA-ACDBMABISA-N 343.417 4.696 0 1 EJAF Oc1ccc(-c2ccc3c(c2)[C@](O)(C(F)(F)F)c2ccccc2-3)cc1 144748125 FDZDIJRWYDIWHF-IBGZPJMESA-N 342.316 4.838 0 1 EJAF CCCCCCC(C(=O)OCC)=C(Br)Br 166386589 LDMULMQVTNMKEE-UHFFFAOYSA-N 342.071 4.521 0 1 EJAF CCN(CC)C[C@H](O)c1cc(-c2ccccc2)nc(-c2ccccc2)c1 169332195 UKXFWRJXLMTHOD-QHCPKHFHSA-N 346.474 4.791 0 1 EJAF N[C@H]1C[C@@]2(N3CCCC3)C[C@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2 299806920 IYAJPJISYGDBLQ-QOXFPCGXSA-N 346.518 4.530 0 1 EJAF Cc1c([C@@H](C)CN(C)C)nc2c(C)ccc3c2c1-c1ccccc1C3=O 586995545 ICAZRAXZCVRVCD-AWEZNQCLSA-N 344.458 4.728 0 1 EJAF Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2c(N)ccnc2[nH]1 587073989 OUKYHKKVROKXEL-UHFFFAOYSA-N 334.810 4.836 0 1 EJAF Cc1ccc2c3c(cc(-c4cccnc4O)nc13)-c1ccccc1C2=O 587096647 JABRRZDYBAPFJV-UHFFFAOYSA-N 338.366 4.522 0 1 EJAF C[C@@H](c1nc2ccccc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587130360 SPGFOFQRQMMTTL-LURJTMIESA-N 346.715 4.897 0 1 EJAF O=C(CCc1nc2cccc(C(F)(F)F)c2[nH]1)c1ccc(F)cc1 587161816 FUSPPEPROBNINT-UHFFFAOYSA-N 336.288 4.536 0 1 EJAF O=C(c1csc(C(F)(F)F)n1)c1coc2ccc(Cl)cc12 587279112 WIOWYTPJEFYENI-UHFFFAOYSA-N 331.702 4.793 0 1 EJAF CCc1ccc([C@@]2(C(C)C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587443078 OIUUDSAVISSRAC-XMSQKQJNSA-N 336.431 4.557 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cn(C)c3ccccc13)CC2=O 587475683 NKKBXORXIUTVJO-FQEVSTJZSA-N 335.403 4.543 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CC)(c1ccc(C)s1)CC2=O 587492160 BBBIGYDPVAJFFH-LJQANCHMSA-N 330.449 4.985 0 1 EJAF CN(C)c1ccccc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587513203 QPJQVIFUHQULPZ-QFIPXVFZSA-N 335.447 4.512 0 1 EJAF O=C(c1ccncc1)c1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12 587629911 NIUKIELFWQJGGK-UHFFFAOYSA-N 342.679 4.605 0 1 EJAF CC(C)[C@H]1CC[C@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587817116 IOIUDUDQRXPZQJ-BWACUDIHSA-N 340.280 4.774 0 1 EJAF CC(=O)CC[C@@]1(c2ccc(Cl)cc2)NCCc2cc(C)c(F)cc21 962381336 XZJIMJHTYAUMLO-FQEVSTJZSA-N 345.845 4.546 0 1 EJAF CC(=CCOC=O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@@H]2CC[C@H]1C 2356635460 ZKINYJVNSACMJO-LMQGHGSNSA-N 348.483 4.749 0 1 EJAF Cc1cc(-c2ccccc2)c(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1 25910 ALBWLRSLXFJFTE-UHFFFAOYSA-N 341.414 4.800 0 1 EJAF CC[C@@]1(C(=O)N[C@H](C)c2ccc(Cl)cc2)[C@@H](C)C1(Cl)Cl 6424732 RXDMAYSSBPYBFW-RULNRJAQSA-N 334.674 4.737 0 1 EJAF in-vivo Nc1nc(-c2ccc(Cl)cn2)c(-c2ccnc3ccccc23)s1 13581983 BOHDYJHDPYIUSH-UHFFFAOYSA-N 338.823 4.656 0 1 EJAF Clc1cccc(Cl)c1/C(=C/n1cncn1)OC1CCCCC1 26268507 SLMMRAOLVCRZMP-DHDCSXOGSA-N 338.238 4.890 0 1 EJAF O=C(O)[C@H]1CC[C@H](c2ccc(OCc3ccc4ccccc4n3)cc2)C1 26720891 JECCWCPVHJLUBI-ROUUACIJSA-N 347.414 4.782 0 1 EJAF O=C(OCc1ccccc1)N1CC[C@H]2C[C@@H]1c1ccc(Cl)cc12 61924123 GXZAXFBHGVGWPR-KBXCAEBGSA-N 327.811 4.911 0 1 EJAF COc1cccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3[nH]nc(C)c32)c1 101955267 LCYJQZZWIZRKTC-KRWDZBQOSA-N 337.423 4.577 0 1 EJAF CC1=C(C(=O)Nc2ccsc2[C@H](C)CC(C)C)SCCO1 103200417 WTZRRSCDVUOMJB-LLVKDONJSA-N 325.499 4.831 0 1 EJAF O=C1O/C(=C\c2ccccc2Br)C=C1Cc1ccccc1 103201186 MRAMEPZJXVBGNL-WJDWOHSUSA-N 341.204 4.516 0 1 EJAF Cc1ccc(S(=O)(=O)Nc2sc3ccccc3c2Cl)cc1 144692121 BGNUKVPVMFOJSZ-UHFFFAOYSA-N 337.853 4.664 0 1 EJAF Brc1ccc2c(c1)[C@H]1[C@H]3CCC[C@H]3[C@H]2N2CCCC[C@@H]12 195324815 XCQPRABADLVMAZ-KISNFGTJSA-N 332.285 4.872 0 1 EJAF O=C1CCC[C@H](c2nc3cc(Cl)cc(Br)c3[nH]2)CC1 586885126 XUOGQRVOXXCSOF-QMMMGPOBSA-N 341.636 4.596 0 1 EJAF Oc1ccccc1C1(c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)CC1 586896652 HDBAUSQHJCZSQA-UHFFFAOYSA-N 336.288 4.506 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C[C@@H](C1CC1)CC3 586991263 SAWSJMBUKQRRIL-ZDUSSCGKSA-N 341.410 4.667 0 1 EJAF CNc1cc(Cl)ccc1-c1nc2c(Cl)c(Cl)cnc2[nH]1 587067051 LLQCKQHUHBBFSZ-UHFFFAOYSA-N 327.602 4.627 0 1 EJAF CCCCOc1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587400097 NDIJEPWXGVTHOJ-OAQYLSRUSA-N 339.435 4.637 0 1 EJAF Cc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587603142 MVMINASVYDBWHJ-UGKGYDQZSA-N 346.382 4.578 0 1 EJAF C[C@H](C1CCCC1)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603791 RQGOPIYMCLIQCN-LZHZSBQWSA-N 338.403 4.549 0 1 EJAF c1ccc2sc(-c3ccc4nc(CCOCC5CC5)[nH]c4c3)nc2c1 587783326 OHPMUTOCOWZVOQ-UHFFFAOYSA-N 349.459 4.809 0 1 EJAF O[C@@H](c1ccc(Cl)c(F)c1)c1nc(-c2ccc(Cl)cc2)c[nH]1 61905766 CYRZUGJLCQOJIY-HNNXBMFYSA-N 337.181 4.604 0 3 EJAF Nc1cccc2oc(-c3ccc(NCc4ccccc4)cc3)cc(=O)c12 13604412 VVQSOIKVGAAYAQ-UHFFFAOYSA-N 342.398 4.654 0 1 EJAF CCOc1c(Cl)c(OC)nc(C(Cl)(Cl)Cl)c1Cl 26017749 REEVUCJIDPDRNB-UHFFFAOYSA-N 339.433 4.622 0 1 EJAF N=C(NC1CCCCC1)c1ccc2nc(/C=C/c3ccco3)[nH]c2c1 40975399 WOANOMRXRGZULE-PKNBQFBNSA-N 334.423 4.574 0 1 EJAF CC(C)N(C(=O)[C@H]1CCCc2c1c1ccccc1n2CCF)C(C)C 82150835 VSERNPMKKDYMTG-KRWDZBQOSA-N 344.474 4.676 0 1 EJAF Clc1cccc(N(Cc2cnc[nH]2)Cc2ccccc2Cl)c1 96177480 WFXJKVVUEHYYHK-UHFFFAOYSA-N 332.234 4.923 0 1 EJAF C=C(C)[C@H]1CC/C(C)=C/CC[C@@H](C)C(=O)CC/C(COC)=C\[C@@H]1O 169296418 KWAQCPGXANDQMY-WBBVRFCDSA-N 334.500 4.618 0 1 EJAF Cc1cc(Br)ccc1OCc1nc2ccc(F)c(C)c2[nH]1 586980951 HNHRUCKLNIGEEQ-UHFFFAOYSA-N 349.203 4.660 0 1 EJAF CC[C@H]1CCCc2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586989862 GISMXNYRFCIYAT-LBPRGKRZSA-N 329.399 4.982 0 1 EJAF Cc1nc(C2CC2)sc1-c1nc2c(Cl)cnc(Cl)c2[nH]1 587012600 PWKJHWUGTIRBNO-UHFFFAOYSA-N 325.224 4.574 0 1 EJAF Clc1ccc(CN2CCC[C@@H]2c2nc3ccnc(Cl)c3[nH]2)cc1 587073073 APCGQFZEIGDUON-CQSZACIVSA-N 347.249 4.602 0 1 EJAF CC(=O)c1ccc2nc([C@H](C)c3ccccc3C(F)(F)F)[nH]c2c1 587097500 JPAVCMXINBATSD-SNVBAGLBSA-N 332.325 4.936 0 1 EJAF CCCOc1c(C)cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1C 587400518 QGELMNDNCYJIBC-LJQANCHMSA-N 339.435 4.689 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(Cl)cc(OC)c1)CC2=O 587460832 IRLCTGQXCLCONS-GOSISDBHSA-N 346.810 4.713 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cnc([C@H]3C[C@@H]3C)s1)CC2=O 587493850 GYZAAMHHFHYMHT-NKFCBESUSA-N 343.448 4.631 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(CC)s1)CC2=O 587495485 RITBLEPDEHMDIS-IBGZPJMESA-N 330.449 4.849 0 1 EJAF CN1CCCc2cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)ccc21 587512270 BZOZMBZTHFTVBF-JOCHJYFZSA-N 347.458 4.654 0 1 EJAF CCCc1csc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)n1 587536165 SPYBFCAGZRYEJZ-KRWDZBQOSA-N 327.449 4.681 0 1 EJAF CCC[C@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599254 DKVUDYDSBLTAGC-UTKZUKDTSA-N 340.419 4.939 0 1 EJAF CC[C@@H]1CCC[C@@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587600387 ABOCKCSSSPJLJL-IBZMOEQTSA-N 338.403 4.693 0 1 EJAF COC(=O)Cc1[nH]c2c(C)cc(Cl)cc2c1-c1ccc(F)c(F)c1 587624499 KPMALHCHACOBEG-UHFFFAOYSA-N 349.764 4.790 0 1 EJAF COc1cccc(-c2[nH]c3cccc(F)c3c2C(=O)C(F)(F)F)c1 587633356 BCNPRIYRDAKUPJ-UHFFFAOYSA-N 337.272 4.728 0 1 EJAF CCC1=C[C@]2(CCC1)N[C@H](C)Cc1cc(Br)c(F)cc12 587817036 HLQNCHZSYSXCIV-DIFFPNOSSA-N 338.264 4.838 0 1 EJAF Cc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587821984 ZBMCCMDRZIZDBR-APPDUMDISA-N 334.232 4.520 0 1 EJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@H]2c1ccc(-c2nccs2)o1 963113686 ZJKYJUYMBLZHBZ-KSSFIOAISA-N 340.423 4.652 0 1 EJAF C=C1C(c2ccc(Br)cc2)=CC(=O)N1c1cccc(F)c1 1857539013 AIFNMWYJBQLWCZ-UHFFFAOYSA-N 344.183 4.532 0 1 EJAF O=P(O)(O)[C@@H](Nc1cccc2ccccc12)c1ccc(Cl)cc1 1857656428 YNFPWXPLUHJGJO-QGZVFWFLSA-N 347.738 4.782 0 1 EJAF CCO[C@H]1OC[C@@]2(C)CCC[C@@]13c1cc(O)c(C(C)C)cc1CC[C@H]23 2356495922 KZYXNKRMNALLBY-MBDNFAEBSA-N 344.495 4.899 0 1 EJAF CC1(C)OC(=O)C=CC2=CC3=C(CC[C@@H]21)[C@]1(C)CCC(=O)[C@@]1(C)CC3 2356629460 FVZNRLLUBWYIGZ-WQTXXOFMSA-N 340.463 4.680 0 1 EJAF Oc1ccc(-c2ccc(-c3cc(Nc4ccccc4)n[nH]3)cc2)c(O)c1 6718833 KCAUAGZQCXVGSZ-UHFFFAOYSA-N 343.386 4.899 0 1 EJAF CC(=O)c1ccc(OCc2ccc(CN3CCCCCC3)cc2)cc1 13517755 XDGBVSLELDVAMA-UHFFFAOYSA-N 337.463 4.844 0 1 EJAF CCCCC[C@@H]1O[C@@H]1[C@@H](/C=C/CCCCCCCC(=O)O)OC 33820480 WLOMJJRDPWCKSV-SLCGWWGQSA-N 326.477 4.721 0 1 EJAF CCCCNc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)[C@H](C2)[C@@H]1C 102223509 DMWSHNOCCJLSJA-USCONSEESA-N 326.528 4.833 0 1 EJAF C1=N\c2ccccc2OCCOc2ccccc2/N=C/c2ccccc2/1 169299242 LLMHQOPAKOJAIB-REPVBDINSA-N 342.398 4.959 0 1 EJAF COc1cccc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)c1 205344335 QUXWHQILHNFPCI-HXUWFJFHSA-N 345.446 4.950 0 1 EJAF Cc1cccnc1NC(=O)[C@@H](C)c1ccc(-c2ccccc2)c(F)c1 210491773 NOGZIKCVDIRZRX-HNNXBMFYSA-N 334.394 4.938 0 1 EJAF CCCC(Br)(CCC)c1nc2ccc(OC)cc2[nH]1 586971235 PNPOZCUAQSLLQJ-UHFFFAOYSA-N 325.250 4.762 0 1 EJAF Cc1cnc2nc(-c3ccc(F)cc3-c3ccc(C=O)cc3)[nH]c2c1 587158462 MQKWOYCVQDNAGH-UHFFFAOYSA-N 331.350 4.552 0 1 EJAF Fc1ccc2c(-c3nc4cccc(Br)c4[nH]3)coc2c1 587174488 JTAPFQSFEINSBM-UHFFFAOYSA-N 331.144 4.878 0 1 EJAF O=C(O)CCCCCc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587207969 ZMYTZYKWJHLQRE-UHFFFAOYSA-N 345.398 4.634 0 1 EJAF Nc1cc(-c2nc3cccc(OC(F)(F)F)c3[nH]2)c2ccccc2c1 587251959 PIVVVJMASFKWQF-UHFFFAOYSA-N 343.308 4.864 0 1 EJAF CC(C)=CCOc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587401015 UGPJAOSMDLONIZ-FQEVSTJZSA-N 337.419 4.629 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(Cc2ccccc2)N1 587813282 NYCNCPXTZUYLNT-KZULUSFZSA-N 348.259 4.580 0 1 EJAF Cc1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587817929 FPQRWZKDMSEGOP-ADLMAVQZSA-N 348.259 4.829 0 1 EJAF COc1cc(C)ccc1-c1nc2cc(Br)c(C)c(C)c2[nH]1 587925044 JCXKKHBQGFUSIR-UHFFFAOYSA-N 345.240 4.926 0 1 EJAF CC1=C[C@H](CN(C)C)[C@@H](C(C)C)C[C@H]1Cc1nc2cccc(C)c2[nH]1 2356286676 LHJLBECWATUPIX-IPMKNSEASA-N 339.527 4.830 0 1 EJAF COc1cc(C=Cc2cc(O)cc(OC)c2CC=C(C)C)ccc1O 2356427604 GXPDXFORUFTUSZ-UHFFFAOYSA-N 340.419 4.794 0 1 EJAF CO[C@]1(C)C=C[C@@H](C(C)C)CC[C@@](C)(CO)C(=O)CC(C)=CCC1 2356588388 SMQWSSYCOXKPKV-JBACZVJFSA-N 336.516 4.698 0 1 EJAF CC(C)(C)c1noc(-c2ccsc2)c1C(=O)NCc1ccccc1 776005 KNQKVWAWDLXBJG-UHFFFAOYSA-N 340.448 4.631 0 1 EJAF CN(C)CCSc1nc2ccccc2cc1-c1ccccc1F 26378074 CBNKTAWNKAJRAQ-UHFFFAOYSA-N 326.440 4.695 0 1 EJAF CCCCCOC(=O)/C=C/CN(C)Cc1cccc2ccccc12 28248408 XZQFXFSGWMYFAV-NTEUORMPSA-N 325.452 4.561 0 1 EJAF Cc1ccc(-c2nc3cnc4cc(Br)ccc4c3[nH]2)cc1 73219865 XSAGQMRUVZZZSY-UHFFFAOYSA-N 338.208 4.849 0 1 EJAF CCc1nc(-c2ccc3cc(OC)ccc3c2)c(-c2ccncc2)[nH]1 84670316 APIHFGFIMNFUTN-UHFFFAOYSA-N 329.403 4.863 0 1 EJAF CCCSc1nc2nc3c(c(N)c2s1)[C@@H]1CC(C)=C[C@@H](C3)C1 100092957 AAWCGROUIUANBA-GHMZBOCLSA-N 331.510 4.772 0 1 EJAF Cc1nc(-c2ccc3c(c2)c(C#N)c(C)n3C(C)C)sc1C(=O)O 145216039 FFVGAERHCMDZPJ-UHFFFAOYSA-N 339.420 4.532 0 1 EJAF CN[C@H](C)[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@H]32)C1 255233422 MFTGIJQOGNIYMM-CJAAPNDRSA-N 329.528 4.742 0 1 EJAF FC(F)(F)Oc1ccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2c1 586883815 DSURHSZDOFMLAH-KDOFPFPSSA-N 344.336 4.833 0 1 EJAF FC(F)(F)c1cccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c12 586885275 LTMNLHYWIZJORQ-KDOFPFPSSA-N 328.337 4.953 0 1 EJAF COC(C)(C)Cc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587095904 CUCVPBFIXJNQEA-UHFFFAOYSA-N 331.415 4.722 0 1 EJAF Fc1ccc(S)cc1-c1nc2cc(Br)cc(F)c2[nH]1 587141827 XRQYECCVVGMPFY-UHFFFAOYSA-N 341.180 4.559 0 1 EJAF Oc1cccc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c12 587150844 TYOFLGXAYBNFCR-SFHVURJKSA-N 333.366 4.609 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)[nH]c3c(C)ccc(C)c13)O2 587397090 RUURJQHQQIYCBO-QGZVFWFLSA-N 334.419 4.690 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(OC(C)(C)C)cc1)O2 587399268 HZSOOJAGWKCWAN-NRFANRHFSA-N 339.435 4.635 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(-c3ccccc3)o1)O2 587402761 BYKDEBYIASVWMS-OAQYLSRUSA-N 333.387 4.718 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1-c1ccccc1)O2 587405591 MISJRLQEDSWXQV-OAQYLSRUSA-N 329.399 4.951 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1[nH]c(C)c(CC)c1C)CC2=O 587479936 BAYMMIBGAHVVDU-SFHVURJKSA-N 327.424 4.559 0 1 EJAF COc1cc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)ccc1F 587506006 NHPZQWONUILJOI-OAQYLSRUSA-N 340.394 4.594 0 1 EJAF Cc1noc(-c2c(C)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)n1 587627745 JIWGONDPZQLLDC-UHFFFAOYSA-N 349.234 4.872 0 1 EJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H]1C[C@@H]1C 587858912 PEGPSOQAGPROEU-ONGXEEELSA-N 339.222 4.552 0 1 EJAF CSc1ccc(-c2csc(-c3cccc(C(N)=S)c3)n2)cc1 587925939 WGDGASNTQXHQCZ-UHFFFAOYSA-N 342.514 4.833 0 1 EJAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2cc(C)cc(F)c2[nH]1 587927284 ODKARWXTQFEDMT-ZDUSSCGKSA-N 328.387 4.570 0 1 EJAF CCc1cccc(F)c1[C@@H]1c2cccc(Br)c2CCN1C 963279844 JTAKFMYRDCWUSR-SFHVURJKSA-N 348.259 4.728 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC1CC1 3785394 POSDCFGKQJATFR-QWQRBHLCSA-N 330.512 4.858 0 1 EJAF CCCCC[C@@H](O)c1cccc(OCc2cccc(C(=O)OC)c2)c1 25986042 KCQSBXMEYVWWJK-HXUWFJFHSA-N 342.435 4.666 0 1 EJAF COc1ccccc1-c1cc2ccccc2nc1SCCN(C)C 26295682 ZUGSZYLRCNAKOS-UHFFFAOYSA-N 338.476 4.564 0 1 EJAF CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@]3(C)c4cocc4CC[C@H]23)[C@]2(C)C[C@H]12 28701990 SXQPRMYHDLDLBK-DROHOTTQSA-N 342.479 4.878 0 1 EJAF N=C1c2ccc(OC(F)(F)F)cc2CN1Cc1cccc(Cl)c1 28948577 PVDYHVJORZHHLG-UHFFFAOYSA-N 340.732 4.580 0 1 EJAF COc1ccc([C@H](O)c2cc3ccccc3cc2-c2cccnc2)cc1 40955700 JNHZZZFJWPLNPO-QHCPKHFHSA-N 341.410 4.992 0 1 EJAF CCCCNc1ncc(-c2nc(C)c(C)o2)c(-c2ccccc2F)n1 82174973 KYHQLPOQOBCLBY-UHFFFAOYSA-N 340.402 4.767 0 1 EJAF Clc1ccccc1Oc1cncc(C2=C[C@@H]3CNC[C@@H](C2)C3)c1 101576430 DMDHFLXQSOBORU-ZIAGYGMSSA-N 326.827 4.540 0 1 EJAF COC(=O)/C=C(/CO)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)CCC[C@@]12C 238779341 YXYJONNKPOKBIN-PNXKIQGHSA-N 334.500 4.657 0 1 EJAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3ccc4nc(C)ccc4c3[nH]2)cc1 586891878 REGHDVWGTILYHC-JLTOFOAXSA-N 331.419 4.565 0 1 EJAF COc1cc2nc(-c3cccc(-c4ccccc4CO)c3)[nH]c2cc1F 586894959 HWYZDYBMTQSDTJ-UHFFFAOYSA-N 348.377 4.537 0 1 EJAF CCc1ccc(-c2nc3cc(F)cc(F)c3[nH]2)cc1Br 586976175 DTJXWQWVRRWESN-UHFFFAOYSA-N 337.167 4.833 0 1 EJAF Fc1c(F)c(F)c2[nH]c(-c3ccc(-c4nccs4)cc3)nc2c1F 587023961 TWLXQQOCNGNGFW-UHFFFAOYSA-N 349.312 4.910 0 1 EJAF COCC[C@H]1CCc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587098562 ZXYDTFHWVINFIA-CQSZACIVSA-N 343.426 4.821 0 1 EJAF Cc1c(F)cc(-c2nc3cc(F)cc(Br)c3[nH]2)cc1F 587132385 DMVHHCFILJDHML-UHFFFAOYSA-N 341.130 4.718 0 1 EJAF COc1cc(F)ccc1-c1cccc(Cc2nc3ccc(O)cc3[nH]2)c1 587159775 XWCIHHFSHZYFDX-UHFFFAOYSA-N 348.377 4.674 0 1 EJAF O=C1Cc2nc3cccc4c3c(c2[C@H](c2ccccc2Cl)C1)CC4 587209437 PGDOTUVCKDAHCS-INIZCTEOSA-N 333.818 4.634 0 1 EJAF COc1cc(C)ccc1OCc1nc2cc(Cl)cc(Cl)c2[nH]1 587564475 SQTXEXRCMMPWCA-UHFFFAOYSA-N 337.206 4.766 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(-c3cccc(OC(F)(F)F)c3)n1)O2 587874411 ZHIZGWWNSVUNAH-UHFFFAOYSA-N 336.244 4.683 0 1 EJAF Cc1cc(C)c([C@@]2(C)c3ccsc3CCN2Cc2ccco2)o1 962712744 ODUVHPNSASOJLC-LJQANCHMSA-N 327.449 4.873 0 1 EJAF CCc1ccc([C@H]2CCC[C@]3(C2)NCCc2c(C(=O)O)cccc23)cc1 963120918 HYSPULNIHKZDSN-FDDCHVKYSA-N 349.474 4.646 0 1 EJAF Cc1ccccc1-c1cn2c(-c3ccc4ncccc4c3)cnc2cn1 1857592338 SXPUHPMTYKWABK-UHFFFAOYSA-N 336.398 4.920 0 1 EJAF Brc1cccc(Nc2ncnc3c2[nH]c2ccccc23)c1 3815260 MQJJIOLMGNHHTC-UHFFFAOYSA-N 339.196 4.617 0 1 EJAF CC(C)n1c(-c2ccc(Cl)c(Cl)c2)nc(=O)c2ccccc21 27648709 BDRFBLJUBLHRRF-UHFFFAOYSA-N 333.218 4.951 0 1 EJAF CNc1ccc(-c2nc3cc(F)ccc3s2)cc1Br 35273322 BJIUMJGQFKWZRU-UHFFFAOYSA-N 337.217 4.907 0 1 EJAF C[C@H](C(=O)[C@@H](C)C(=O)N1C=CCC1)c1cccc(Oc2ccccc2)c1 38248737 RYJCZASYVDPJHS-DLBZAZTESA-N 349.430 4.534 0 1 EJAF O=C(O)c1cccc(Cc2cc(Cl)ccc2OCC2CCCC2)n1 40394847 QYIFSWDYEZNIJN-UHFFFAOYSA-N 345.826 4.593 0 1 EJAF CCC(=O)[C@@H](C)CCC/C(C)=C\C[C@H](O)/C=C/c1csc(C)n1 40835360 BSUTWIMCWXXFTI-FWOSSDJBSA-N 335.513 4.948 0 1 EJAF CCCc1ccc(-[n+]2c(C)cc3cc(OC)cc(OC)c3c2C)cc1 40933664 DQCZBEFVWMKXGT-UHFFFAOYSA-N 336.455 4.703 0 1 EJAF CC(C)(C)c1ccc(CNc2cnn(C(C)(C)C)c(=O)c2Cl)cc1 40952578 PBTHIBHHFKIOLS-UHFFFAOYSA-N 347.890 4.561 0 1 EJAF CC[C@H](C)c1ccc(-n2c(=O)oc3ccc(F)cc3c2=S)cc1 64560343 UAXIOXQGBJGQFD-NSHDSACASA-N 329.396 4.966 0 1 EJAF Nc1nc(-c2ccccc2)nc2sc(CCc3ccccc3)cc12 96907779 CDJGHJCXXQGCRZ-UHFFFAOYSA-N 331.444 4.726 0 1 EJAF COc1ccc2c(c1)CCN1[C@H]2Cc2c([nH]c3ccccc23)[C@@H]1C1CC1 209365885 AGQZXXPCICVVIE-GMAHTHKFSA-N 344.458 4.783 0 1 EJAF CCC[C@@H]1CCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586992297 VEBKCATTXDOCSF-GFCCVEGCSA-N 329.399 4.982 0 1 EJAF Cc1c(Cl)ccc2nc(-c3cccc(-c4csc(=N)[nH]4)c3)[nH]c12 587021502 MNTFBDKXOXHFCM-UHFFFAOYSA-N 340.839 4.728 0 1 EJAF C[C@H](c1nc2cc3cn[nH]c3cc2[nH]1)c1ccccc1C(F)(F)F 587099186 YNDZQBBAIZZAHR-VIFPVBQESA-N 330.313 4.610 0 1 EJAF COCC[C@H]1CCc2c1nc1cccc3c1c2-c1ccccc1C3=O 587106268 KLVCUSCCJNMZSF-CYBMUJFWSA-N 329.399 4.513 0 1 EJAF FC(F)(F)OCc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 587123494 ITPYGJMNTOESEM-UHFFFAOYSA-N 349.337 4.876 0 1 EJAF Fc1cccc([C@@H]2C[C@H]2c2nc3cc(F)cc(Br)c3[nH]2)c1 587161396 NHPOGSILJPQADR-NWDGAFQWSA-N 349.178 4.875 0 1 EJAF Cc1cncc(Oc2ccc(C(=O)c3coc4ccccc34)cc2)n1 587280665 QINKNWGCTBRBAC-UHFFFAOYSA-N 330.343 4.555 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1F)(C1CCCC1)O2 587385079 LOODXXSTHFYZMX-OAQYLSRUSA-N 339.410 4.767 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1OC1CCCC1)O2 587404072 UPJLHYXFVGRVLD-FQEVSTJZSA-N 337.419 4.605 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@H](C(F)F)CC1)CC2=O 587467352 TXCZOHVKBKNUMB-BUXKBTBVSA-N 338.394 4.894 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)([C@H]1C[C@@H]1c1cccs1)CC2=O 587492277 BLUZVBGCELCDTC-AVYPCKFXSA-N 342.460 4.934 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cnc3ccsc3c1)CC2=O 587494532 KRZLNZIRBIXXJY-KRWDZBQOSA-N 339.416 4.661 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC(C)(C)C2)N1 587819521 IOXXUEVIKNVFSR-APPDUMDISA-N 340.280 4.918 0 1 EJAF CC1(C)CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)CC(C)(C)N1 653764487 ZMRUZBRBWKIKNU-UHFFFAOYSA-N 337.463 4.840 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1ccccc1-n1ccnc1 963228689 MMSMTOUADSDDDI-JTSKRJEESA-N 331.463 4.618 0 1 EJAF Cc1ccc2c(c1)[C@H]1Nc3cccnc3[C@@H](c3ccccc3)[C@@H]1CO2 1857569755 UFYOYTUFSDDIPR-DZFGPLHGSA-N 328.415 4.697 0 1 EJAF CCCC=C[C@]1(CC)C[C@@H](CC)[C@@](CC(=O)OCC)(OCC)O1 2356312576 GTLZZIUOYQKYQK-QRQLOZEOSA-N 326.477 4.624 0 1 EJAF CCC(C)=CC(=O)O[C@@H]1c2c(C)coc2C[C@]2(O)CCC[C@@H](C)[C@]12C 2356499982 NWHCWVQWNGWGCK-NMSZZDKCSA-N 346.467 4.642 0 1 EJAF O=S(=O)(c1ccccc1)c1c2c(cc3ccc(Cl)cc13)CCC2 150202680 ZOGYEEGDUQKRSH-UHFFFAOYSA-N 342.847 4.815 0 3 EJAF Cc1cc(SCC(=O)c2ccc(Br)cc2)cc(C)[o+]1 1641234 KQKKQVQRQPWHKQ-UHFFFAOYSA-N 338.246 4.915 0 1 EJAF in-vitro O=[S@]1c2ccccc2SN1Cc1ccc(Cl)cc1Cl 6583376 ASCPQMHZFUALIG-LJQANCHMSA-N 330.261 4.539 0 1 EJAF COc1c2c(cc3oc(-c4ccccc4)cc(=O)c13)OC(C)(C)C=C2 14448271 QIWUOCVLZSWRLE-UHFFFAOYSA-N 334.371 4.653 0 1 EJAF biogenic O=S(=O)(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1 18063513 FNKUGOIXYKQKHO-MDZDMXLPSA-N 346.757 4.803 0 1 EJAF O=C(O)[C@@H]1CCC[C@@H](NCCC=C(c2ccccc2)c2ccccc2)C1 27727689 ZKQPUXMHPHTOSO-NHCUHLMSSA-N 349.474 4.741 0 1 EJAF COc1ccccc1CNc1cc(Oc2ccccc2Cl)ncn1 82068334 SACSAKHFYKOTIJ-UHFFFAOYSA-N 341.798 4.543 0 1 EJAF C[C@@H](c1ccc2ccccc2c1)N1CCC2(CCC(=O)CC2)OC1=O 146102014 SVTARKMOZWTFQP-HNNXBMFYSA-N 337.419 4.625 0 1 EJAF Cc1cccc2c([C@H](O)C[C@@H]3CCCCN3)cc(-c3ccccc3)nc12 169333584 RPSBGBSYGCETKI-PGRDOPGGSA-N 346.474 4.776 0 1 EJAF Cc1nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2nc1-c1ccccc1 206235066 HMHFNCXRIMQPSP-UHFFFAOYSA-N 333.269 4.532 0 1 EJAF O=C(c1ccc(F)cc1)N(CCNc1ccccc1)c1ccccc1 473172832 YWQGPSYXKZHVDR-UHFFFAOYSA-N 334.394 4.585 0 1 EJAF CCOCc1ccc(-c2nc3cc(SC(F)(F)F)ccc3[nH]2)o1 586902561 GCDLIUUIPVHUMI-UHFFFAOYSA-N 342.342 4.971 0 1 EJAF FC(F)(F)c1ccc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1 587079953 IYXXSVWPWLPZSE-AWEZNQCLSA-N 338.716 4.911 0 1 EJAF COc1ccc(C)cc1NCCCc1nc2cccc(Cl)c2[nH]1 587228865 IWIPFCPEAZXZTN-UHFFFAOYSA-N 329.831 4.578 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1csc(C(C)(C)C)n1)CC2=O 587492809 CTGRRIVNUUAXPF-INIZCTEOSA-N 345.464 4.805 0 1 EJAF Cc1c(-c2ccc(C(F)(F)F)c(F)c2)[nH]c2c(C(=O)O)cccc12 587637586 LHQQAJPWGOGILR-UHFFFAOYSA-N 337.272 4.999 0 1 EJAF CC(C)[C@H]1CC[C@@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587817117 IOIUDUDQRXPZQJ-PEBVRCNWSA-N 340.280 4.774 0 1 EJAF Cc1c(Cl)cccc1Nc1ccccc1C(=O)N1CCSCC1 653766974 SEAXJFIBZAIKMX-UHFFFAOYSA-N 346.883 4.581 0 1 EJAF Cc1cc2c([nH]1)CC(C)(C)C[C@@]21c2ccc(F)cc2C[C@@H]2CCCN21 963093473 AARNMNYIZRPFBV-HTAPYJJXSA-N 338.470 4.699 0 1 EJAF Fc1ccc(CNc2ccc(NCc3ccc(F)cc3)nc2)cc1 1772618977 UTJXJLBNEWGHFL-UHFFFAOYSA-N 325.362 4.584 0 1 EJAF C[C@H]1CCC=CN(C)C(=O)CCC[C@@H](C)C[C@H](C(C)(C)C)OC1=O 1857621828 WRIPSIKIDAUKBP-IXDOHACOSA-N 337.504 4.543 0 1 EJAF O[C@H](c1ccc(-c2ccccc2)cc1)c1nc(-c2ccccc2F)c[nH]1 61929393 QHOOXMOCHKLABC-OAQYLSRUSA-N 344.389 4.965 0 3 EJAF CN1CC=C(c2ccc(C(F)(F)F)cc2)N(c2ccccc2)C1=O 203463517 ZLIVDYIPOVPCBA-UHFFFAOYSA-N 332.325 4.618 0 3 EJAF COc1cc(/C=C/C=C/C=C/C=C/c2[nH]ccc2Cl)oc(=O)c1C 13374748 PVDBICYNLATHGO-MIIZMDLZSA-N 343.810 4.777 0 1 EJAF CC[C@@H](C)Sc1nc(Cc2cccc3ccccc23)c(C)c(=O)[nH]1 13761927 BTGBRPMNUAOQSO-CYBMUJFWSA-N 338.476 4.713 0 1 EJAF Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(C)cc3)C[C@H]3CC[C@@H]2N3C)cc1 36176998 BFSSCUMAEUQXSV-YUMYIRISSA-N 333.475 4.753 0 1 EJAF CC[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(CC)CCN2CCc1ccccc1 169342296 HOPQUAOUAVNPDE-QTJGBDASSA-N 349.518 4.939 0 1 EJAF O=C1c2cc(Cl)ccc2S[C@H]2c3[nH]c4ccccc4c3CCN12 220444412 XQICASVICNOXOP-SFHVURJKSA-N 340.835 4.624 0 1 EJAF CCCCSC[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@H]1O2 253862589 GGCPETSUFBTBRA-WGDBNMMKSA-N 326.502 4.515 0 1 EJAF Cc1cccc2c(NCCNc3ccnc4c(C)cccc34)ccnc12 299831577 DZTKYUPHGYMDEB-UHFFFAOYSA-N 342.446 4.924 0 1 EJAF Fc1cc(F)c2nc(-c3c(-n4cccc4)sc4c3CCC4)[nH]c2c1 587033670 ZCGDCCASKBWHQR-UHFFFAOYSA-N 341.386 4.849 0 1 EJAF O=C1c2ccccc2-c2cc(-c3cccnc3F)nc3cccc1c23 587103518 IKCRINOGFZYGHC-UHFFFAOYSA-N 326.330 4.647 0 1 EJAF Nc1ccc2oc(-c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cc2c1 587251299 BOVNSZHGAMXISX-UHFFFAOYSA-N 335.260 4.716 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(-c3ccncc3)cc1)O2 587394190 DEKPSJQWBAOFOF-JOCHJYFZSA-N 344.414 4.520 0 1 EJAF C[C@@H]1CC(C)(C)[C@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587602465 HZNGEBFZVSDEHU-GQNMWPQZSA-N 338.403 4.549 0 1 EJAF CC(C)C1(C(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587812639 KBEISJJFPBUTPX-NSHDSACASA-N 328.269 4.630 0 1 EJAF CC[C@@H](C)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587954967 DFUXHLKMNYXWCJ-ZCFIWIBFSA-N 337.139 4.738 0 1 EJAF Cc1ncccc1-c1ccc(-c2csc(NC(=O)C3CC3)n2)cc1 621430814 PHTHXZUZDGOLAQ-UHFFFAOYSA-N 335.432 4.529 0 1 EJAF FC(F)(F)Oc1ccc(-c2ccc3nc(C(F)(F)F)cn3c2)cc1 653833214 FCGKHXGDDHEBGB-UHFFFAOYSA-N 346.230 4.919 0 1 EJAF Brc1cccc([C@H]2C=C(NOCC3CCCCC3)C2)c1 957574196 UUXLPMPBDIEYDY-HNNXBMFYSA-N 336.273 4.922 0 1 EJAF C[C@]1(C(F)(F)C(F)(F)F)NCCc2c(Cl)cc(Cl)cc21 963125383 URMJYOSRBVHZTP-JTQLQIEISA-N 334.115 4.552 0 1 EJAF Cc1cccc(-c2nn3c(c2-c2ccc(O)cc2)[C@H](C)C(C)(C)C3)n1 1857655812 ZZIVQVAUEFGMNM-AWEZNQCLSA-N 333.435 4.769 0 1 EJAF CC(C)NCC1=C(Cl)c2cc(Br)ccc2SC1 1857655956 QWDLMQGCUBHCFC-UHFFFAOYSA-N 332.694 4.503 0 1 EJAF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCCO)C(C)(C)CCC1 26143312 JOSHOGBFUULHNI-LYKFAKFTSA-N 343.511 4.627 0 1 EJAF CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)CC)c1-3 40409296 FKAOLIWLWAYCIA-GOSISDBHSA-N 335.447 4.534 0 1 EJAF in-vivo COc1ccc([C@@H]2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1 45388087 NVCBOFWOPSGDHX-FQEVSTJZSA-N 327.387 4.753 0 1 EJAF CCOC(=O)N1CC[C@@H]2C[C@H]1c1cc(-c3cccc(OC)c3)ccc12 61943039 SIRJKTZFXNWXIJ-UZLBHIALSA-N 337.419 4.753 0 1 EJAF CC(C)N(Cc1cnc[nH]1)c1ccc(F)c(Oc2ccccc2)c1 96177536 AVBWUVOOKROSBS-UHFFFAOYSA-N 325.387 4.756 0 1 EJAF Cc1csc(Nc2ncccc2OCc2cccc3cccnc23)n1 96284839 BBEFHJVKBFBINK-UHFFFAOYSA-N 348.431 4.717 0 1 EJAF Cc1cccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)c1 473112731 GDGWEZWODLCDBL-BUHFOSPRSA-N 339.394 4.966 0 1 EJAF Cc1cc2nc(-c3cnc(C)c(Br)c3C)[nH]c2cc1C 586979563 PNUAKGOKSDZVKL-UHFFFAOYSA-N 330.229 4.621 0 1 EJAF CC(C)(C)c1ccc2nc(C[C@@H](N)c3ccccc3Cl)[nH]c2c1 587057204 OGWRHMCBIDTADD-OAHLLOKOSA-N 327.859 4.756 0 1 EJAF Cc1cncc2[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc12 587064244 GFWFTDBKYQYWJF-UHFFFAOYSA-N 339.782 4.759 0 1 EJAF C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(Cl)cnc2[nH]1 587114560 UIGBLMGIDGGKDB-VIFPVBQESA-N 339.748 4.976 0 1 EJAF Cc1cc2nc(-c3c(F)c(F)c(S)c(F)c3F)[nH]c2cc1C 587134769 OJCUDTXOYAIZSR-UHFFFAOYSA-N 326.318 4.692 0 1 EJAF Cc1c(F)ccc2nc([C@H](NC(=O)OC(C)(C)C)C3CCCC3)[nH]c12 587226778 SMAXTUAEJCSGHG-MRXNPFEDSA-N 347.434 4.766 0 1 EJAF COc1ccc2cccc([C@@]3(C)CC(=O)c4cc(C)cc(N)c4O3)c2c1 587402838 IBSOFTRUGKGQLV-JOCHJYFZSA-N 347.414 4.620 0 1 EJAF Cc1ccc(C2CCC3(CC2)CC(=O)c2cc(C)cc(N)c2O3)cc1 587408116 MNNURYWIALBODK-UHFFFAOYSA-N 335.447 4.947 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1ccc(C)c4ccccc14)[C@@H](C2)C3=O 587446891 HNKCNEZJDIHUDP-PGRDOPGGSA-N 330.383 4.646 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1cccc(-c4cccs4)c1)[C@@H](C2)C3=O 587451391 OAXHTCFIRFQXNI-HRAATJIYSA-N 348.423 4.912 0 1 EJAF O=C1C[C@@]2(CCC[C@H]2c2ccccn2)Oc2c1ccc1c2CCCC1 587516782 ZPCRWKPADHURCM-PGRDOPGGSA-N 333.431 4.632 0 1 EJAF C[C@@H](OC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3)c1ccccc1 587523918 MGKCQMUZITUAJG-CRAIPNDOSA-N 336.431 4.677 0 1 EJAF CC[C@@]1(c2ccc3c(c2)CCO3)CC(=O)c2ccc3c(c2O1)CCCC3 587536495 USPAVKUUFUDHFD-QHCPKHFHSA-N 348.442 4.771 0 1 EJAF CCCCC[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587813973 RKMKSNWNXUSRPZ-BZNIZROVSA-N 328.269 4.918 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](CC2CCCC2)N1 587819772 NIXCMPSQFXZJGV-QFYYESIMSA-N 326.253 4.744 0 1 EJAF COc1ccc2cc([C@@H](C)c3nc4cc5c(cc4[nH]3)OCO5)ccc2c1 587934008 DWPLCFICWRXXPB-GFCCVEGCSA-N 346.386 4.605 0 1 EJAF CC[C@@]1(c2ccccc2OC(F)F)NCCc2c1sc(C)c2C 963021597 JVCSKKFIIJHOOO-SFHVURJKSA-N 337.435 4.766 0 1 EJAF CCC[C@H]1c2ccc(C)n2CCN1C(=O)Nc1ccccc1Cl 4078542 XXGYLVGJPUMZGF-INIZCTEOSA-N 331.847 4.839 0 3 EJAF Cc1ccc2c(c1)[C@H]1CCN[C@H](Cc3cccc4ccccc34)[C@H]1N2 26672524 UBWSICCCWLIMEQ-PTUXOGIPSA-N 328.459 4.631 0 1 EJAF O[C@@H]1[C@H](c2ccccc2)CCC[C@H]1N1CCC(c2ccccc2)CC1 28233295 ARMCCMGWCGEPLI-YTFSRNRJSA-N 335.491 4.563 0 1 EJAF CC(C)C[C@H]1c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2NC[C@@H]1C 28763204 MZKUBDLTVNYFCX-WDEREUQCSA-N 338.373 4.738 0 1 EJAF COc1ccc(N(C)c2ncnc3cc(-c4cccnc4)sc23)cc1 40975774 YAEPFUAEUCXVSK-UHFFFAOYSA-N 348.431 4.530 0 1 EJAF CC(=N)NCc1cccc2c(-c3ccc(C(C)(C)C)cc3)ncnc12 96915145 QCIYYUKNPNVICH-UHFFFAOYSA-N 332.451 4.681 0 1 EJAF CC(C)[C@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O 118917920 MEEVSNLLUZJBMS-VJAZUCGMSA-N 332.528 4.553 0 1 EJAF O=C(Nc1ccccc1)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 167719525 OFNMVRDKANDWAL-UHFFFAOYSA-N 331.350 4.621 0 1 EJAF Oc1cccc(CCc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)c1 586896961 MVWZHDLWFCCWEH-UHFFFAOYSA-N 340.732 4.726 0 1 EJAF Cc1cc2c(Br)ccc(-c3nc4cncc(C)c4[nH]3)c2o1 587004628 WJUKMBUEUSOWGP-UHFFFAOYSA-N 342.196 4.750 0 1 EJAF COc1ccc2nc([C@@H](C)CC(=O)c3ccc(Cl)cc3)[nH]c2c1 587069933 MGVNMLHCGMQBTQ-NSHDSACASA-N 328.799 4.601 0 1 EJAF CC(C)(C)c1cccc2[nH]c(C(=O)Cc3ccc(Cl)cc3)nc12 587072653 UCYAGJCUQBWIED-UHFFFAOYSA-N 326.827 4.939 0 1 EJAF FC(F)(F)c1ccccc1Cc1nc2c(Cl)cnc(Cl)c2[nH]1 587106670 KLUZDOKMNFOZSK-UHFFFAOYSA-N 346.139 4.874 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1ccc(C4CCCC4)s1)[C@@H](C2)C3=O 587453185 VPCUKZVHOFDLBM-VBKZILBWSA-N 340.444 4.903 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(F)cc1F)CC2=O 587466194 KJXVQMVFTHLRRT-IBGZPJMESA-N 332.346 4.504 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(F)c(F)c1C)CC2=O 587468567 YGGBBUUFEOEYKA-QGZVFWFLSA-N 332.346 4.638 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cccn1-c1ccccc1)CC2=O 587468965 CDOBNQDRRWQEBW-NRFANRHFSA-N 347.414 4.842 0 1 EJAF COc1ccc(C2(c3nc4ccc(C)nc4[nH]3)CC3(CCC3)C2)cc1 587936141 SAFIBZLGUGCVNS-UHFFFAOYSA-N 333.435 4.525 0 1 EJAF O=C(O)C=CC[C@@H]1[C@@H]2C=C[C@@H]3[C@H](c4ccccc4)C=C[C@@H]4C[C@@H]1[C@@H]2[C@@H]43 2356501848 OXHPUGDWCMBQGE-OCEGNXCMSA-N 332.443 4.671 0 1 EJAF CCC(CC)Sc1nc(Cc2cccc3ccccc23)cc(=O)[nH]1 5882810 JFQYGCFPKGIETG-UHFFFAOYSA-N 338.476 4.795 0 1 EJAF CN(CCCCCC(=O)c1ncc(-c2ccccn2)o1)c1ccccc1 14980067 ORABKRHKEYNKES-UHFFFAOYSA-N 349.434 4.616 0 1 EJAF CS(=O)(=O)c1ccc(-c2sccc2-c2ccc(F)cc2)cc1 26262613 AFDMQCLJMGTNLE-UHFFFAOYSA-N 332.421 4.625 0 1 EJAF CSc1nc(Nc2ccc(Cl)cc2Cl)c2cccnc2n1 27650945 KHWFRJBVRBFAMW-UHFFFAOYSA-N 337.235 4.797 0 1 EJAF CC(=O)c1ccc2c(c1)[C@H](CCCN(C)C)c1ccccc1S2 27741868 NAAYVPCJKOYVEB-MRXNPFEDSA-N 325.477 4.828 0 1 EJAF CCCC(=O)N(c1ccc(Cl)c(Cl)c1)[C@H]1CCC[C@H]1N(C)C 28235715 ZKLIUIHGSFOUDG-CVEARBPZSA-N 343.298 4.609 0 1 EJAF CCc1nc(NC(CC)CC)c(CC)nc1Nc1cccc(C)n1 28956174 NHLUIFIKRDTBRC-UHFFFAOYSA-N 327.476 4.649 0 1 EJAF O=C(NCCCCc1cccnc1)c1ccc(-c2ccccc2)cc1 29483968 UCTLFZQFQXOBGP-UHFFFAOYSA-N 330.431 4.501 0 1 EJAF CC[C@@H](COc1cccc(Cl)c1)OC(=O)N[C@@H](C)c1ccccc1 103188893 RVJWPYWAHBKUIO-YOEHRIQHSA-N 347.842 4.985 0 1 EJAF Cc1[nH]c2ccc(Br)cc2c1CCNCc1ccccc1 473085528 XKYZIUIRZNBQLV-UHFFFAOYSA-N 343.268 4.571 0 1 EJAF COc1cc2nc(-c3cccc(-c4ccc(C(C)=O)cc4)c3)[nH]c2cn1 586881128 SMGNGGYQBKAJDZ-UHFFFAOYSA-N 343.386 4.503 0 1 EJAF Fc1c(Cl)cc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2c1F 586888782 YJDTUFCVZFHXII-VOJFVSQTSA-N 330.765 4.866 0 1 EJAF Fc1ccc(/C=C/c2nc3ccc(Br)cc3[nH]2)c(F)c1 587148181 GDLNXMQESSSZJW-QHHAFSJGSA-N 335.151 4.774 0 1 EJAF C[C@@H](Oc1ccc(F)cc1)c1nc2ccc(OC(F)(F)F)cc2[nH]1 587168348 GTZKVTDFPLSKKV-SECBINFHSA-N 340.276 4.741 0 1 EJAF Fc1ccc2[nH]cc(Cc3nc4cccc(C(F)(F)F)c4[nH]3)c2c1 587175106 QAQNZMDHWRSQEL-UHFFFAOYSA-N 333.288 4.793 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@@H]1c1ccc(Cl)cc1)O2 587379758 KRHJUIRHBYXAAM-OXQOHEQNSA-N 341.838 4.902 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](C[C@@H](C)c1cn(C)c3ccccc13)O2 587390911 OSXAFDGXNJZMNN-CABCVRRESA-N 348.446 4.597 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1OCCC(C)C)O2 587398867 FZXUBZHQFNGYSZ-HXUWFJFHSA-N 339.435 4.709 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCc3ccccc3[C@@H]1C)CC2=O 587483698 RKXWKOFINBGLIK-RCDICMHDSA-N 336.431 4.799 0 1 EJAF O=C1C[C@]2(Cc3cccc(Cl)c3C2)Oc2c1ccc1c2CCCC1 587497092 FLFXDTSZNYWVOZ-OAQYLSRUSA-N 338.834 4.722 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@H]3C[C@@]32C)N1 587820557 AJZFWLCZPWHBJI-YGRNIMFPSA-N 338.264 4.528 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C)C(C)(C)C)N1 587821709 XCNTWAOVHHUJCQ-HFBDOXOYSA-N 328.269 4.846 0 1 EJAF COc1ccc2nc(Cc3ccc(-c4ccccc4C)cc3)[nH]c2n1 587959021 KSIVRDQCSFYOGN-UHFFFAOYSA-N 329.403 4.533 0 1 EJAF COC1([C@@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)CCCCC1 962694579 CFHSGYJDIPDPPG-BEFAXECRSA-N 349.515 4.580 0 1 EJAF Fc1cccc(Cn2cc(CNc3cccnc3)c3ccccc32)c1 1772654051 RRDLXSIJQFRAJQ-UHFFFAOYSA-N 331.394 4.836 0 1 EJAF CC1(C)C[C@H](OC(=O)c2ccccc2)[C@@]23CC[C@H](O)[C@@](C)(CC[C@H]12)C3 2356461453 HDIDNZWPPAQDGI-BORKMBCGSA-N 342.479 4.589 0 1 EJAF CN[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356732505 UOLLMADBRITCTM-KAZJRWOTSA-N 331.544 4.822 0 1 EJAF c1ccc(-c2onc(-c3ccco3)c2-c2ccc3c(c2)OCO3)cc1 12474742 MLFVWYSPHXDXGM-UHFFFAOYSA-N 331.327 4.997 0 3 EJAF CCOc1ccc(-n2c(C)c3c(C)nnc(NC(C)C)c3c2C)cc1 28569420 WMUADEQBFILJII-UHFFFAOYSA-N 338.455 4.565 0 1 EJAF O=C(Nc1ccc2cccnc2c1)c1ccc(-c2ccccc2)nc1 34867420 FQMMZAXRATYRCZ-UHFFFAOYSA-N 325.371 4.549 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1[C@@H](O)CC(C)=C[C@H]21 95618757 DJCKLUPKZRLTPE-OXFYSEKESA-N 330.468 4.707 0 1 EJAF world Cc1c(O)c(C(=O)C(C)C)c2c3c1OC(C)(C)[C@@H]1CC[C@@](C)(C[C@@H]31)O2 102149025 IJCVBOXHKXCRKI-ZNLKAECVSA-N 344.451 4.745 0 1 EJAF Cc1[nH]c(C)c(-c2ccc(-c3ccc(F)cc3)nc2)c(=O)c1Cl 142530372 OMLXLKLQYGIMDT-UHFFFAOYSA-N 328.774 4.513 0 1 EJAF O=C(Cc1ccccc1)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 164775810 VIYPOTPRXUHZLP-UHFFFAOYSA-N 330.362 4.794 0 1 EJAF CCC(=O)[C@H]1[C@@H](c2ccc3cc(CC)ccc3c2)C[C@@H]2CC[C@@H]1N2C 169305404 QOVJLYZOGHRTLX-KGSLCBSSSA-N 335.491 4.948 0 1 EJAF O=C(NC1CCCCCC1)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1 253686489 WNISIKVIBUFTFM-IZAXUBKRSA-N 348.462 4.538 0 1 EJAF CCO[C@@H](C)c1nc(C)c(-c2nc3ccc(SC)cc3[nH]2)s1 587015048 WKRZZYHJYCMKSL-JTQLQIEISA-N 333.482 4.814 0 1 EJAF Clc1cc2nc([C@H]3SCCc4sccc43)[nH]c2c(Cl)n1 587036940 POYQZKHFDKEWFN-NSHDSACASA-N 342.276 4.705 0 1 EJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3cc(OC(C)C)ccc3[nH]2)n1 587081135 WFMQOMGUPDFAKW-LLVKDONJSA-N 332.835 4.838 0 1 EJAF Cc1cc(F)c2nc(-c3ccc(C(=O)Nc4ccccc4)cc3)[nH]c2c1 587243148 BQPLJSDKMZMASG-UHFFFAOYSA-N 345.377 4.930 0 1 EJAF Nc1ccc(/C=C/c2nc3ccc(SC(F)(F)F)cc3[nH]2)cc1 587251251 DJMXSVKZMRIAKG-FPYGCLRLSA-N 335.354 4.927 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](C13CC4CC(CC(C4)C1)C3)CC2=O 587476666 ABGZUUWUTSROSL-FUVRYZOOSA-N 340.463 4.895 0 1 EJAF CC(=O)Oc1c(-c2ccc(F)cc2F)[nH]c2cc(Cl)c(F)cc12 587629704 YGTOIQATXSHLOL-UHFFFAOYSA-N 339.700 4.831 0 1 EJAF Cc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587849826 WFWXDPWLANBNTE-ANRSDYALSA-N 340.261 4.582 0 1 EJAF COc1cccc(-c2cc(O)cc(-c3nc4cccc(OC)c4[nH]3)c2)c1 587933832 WHBSHQFRSWZUAD-UHFFFAOYSA-N 346.386 4.620 0 1 EJAF COc1ccc2c(c1)CCC=C2Cc1nc2ccc(C(C)(C)C)nc2[nH]1 587934734 NQGIPLBUIVLEGV-UHFFFAOYSA-N 347.462 4.836 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(C)c1c(C)nc2cc(C)ccn12 963226237 HBHAILHVHSNFOV-SBUREZEXSA-N 347.506 4.871 0 1 EJAF CC=C(C)[C@@H]1O[C@@H]2C(C)=C[C@](C)(C=CC(=O)O)[C@@H]3C(C)=C[C@]1(C)[C@@]23C 2356464342 GNTZLKVQQONGDC-KINXCBNHSA-N 342.479 4.916 0 1 EJAF C[C@@H]1CC2=C(C(=O)O1)[C@H](c1ccc(Cl)cc1)Nc1ccccc1N2 8684107 GKYVEAGTYREMPE-ZMZPIMSZSA-N 340.810 4.508 0 3 EJAF COc1ccccc1[C@H]1Nc2ccc(C(=O)O)cc2[C@H]2[C@H]3CC[C@H](C3)[C@H]12 6389412 IZWUCCUWLLDQMI-CSVDZTNQSA-N 349.430 4.690 0 1 EJAF CC1(C)CCC[C@]2(C)Oc3cc(Br)c(O)cc3C[C@H]12 13380971 ZERJYIYMIXACEB-ZBFHGGJFSA-N 325.246 4.675 0 1 EJAF biogenic CC1(C)OC(S)=Nc2ccc(-c3cncc(Br)c3)cc21 13488864 GHELUGIZMVFOKT-UHFFFAOYSA-N 349.253 4.694 0 1 EJAF COc1cccc2c1C[C@@H](CN1CCC(Cc3ccccc3)CC1)CC2 13607259 PGALYKJJGGBYSX-NRFANRHFSA-N 349.518 4.755 0 1 EJAF COC(=O)c1sc(CC(C)C)cc1NC(=O)Nc1ccc(C)cc1 28218592 HZLBRGGEETWDEP-UHFFFAOYSA-N 346.452 4.686 0 1 EJAF CC(=O)N1Cc2ccccc2CSc2cc(Br)ccc21 28572245 RGLVNVQNKVLXGX-UHFFFAOYSA-N 348.265 4.608 0 1 EJAF CN1C[C@H](CSc2ccccc2)C=C2c3cccc4c3[C@@H](CN4)C[C@H]21 29317850 OONDWRMFJIXGII-WHSLLNHNSA-N 348.515 4.705 0 1 EJAF O[C@]1(c2ccncc2)CCCc2cc(-c3ccc(F)c(F)c3)ccc21 40955051 ZKPQJJRSNGTTFM-NRFANRHFSA-N 337.369 4.599 0 1 EJAF COc1ccc2c(c1)Cc1c(NCc3c(C)cccc3Cl)n[nH]c1-2 45300001 YBHXGTDKMLACQI-UHFFFAOYSA-N 339.826 4.563 0 1 EJAF CC[C@@H](C)c1cc(C=O)cc2cc(-c3ccc(OC)cc3)c(=O)oc12 71296917 BSWNLVCXNXSRBO-CYBMUJFWSA-N 336.387 4.795 0 1 EJAF CN1[C@H]2CC[C@@H]1C[C@H](CCNC(c1ccccc1)c1ccccc1)C2 100897279 ALPHRFUELPDGHE-FJPGZJACSA-N 334.507 4.629 0 1 EJAF Fc1cc2nc(-c3c(-n4cccc4)sc4c3CCC4)[nH]c2cc1F 587032285 HEUPNDZAMTZRLN-UHFFFAOYSA-N 341.386 4.849 0 1 EJAF CC[C@H](C)n1cc(Cl)c(-c2nc3c(F)c(F)c(Cl)cc3[nH]2)n1 587079014 FLDKSQMGTLYYSQ-LURJTMIESA-N 345.180 4.982 0 1 EJAF Cc1cc(C)c2[nH]c([C@@H](N)Cc3c[nH]c4cc(Cl)ccc34)nc2c1 587080211 NVATVRAYNDPKEV-HNNXBMFYSA-N 338.842 4.557 0 1 EJAF CSc1ccc2nc(CCCC(=O)c3ccc(Cl)cn3)[nH]c2c1 587081609 RJYDNPYPWYHBNG-UHFFFAOYSA-N 345.855 4.539 0 1 EJAF O=C1c2ccccc2-c2cc([C@H]3CCCCC3=O)nc3cccc1c23 587208227 SNVFPMDFTRDUNB-OAHLLOKOSA-N 327.383 4.673 0 1 EJAF O=C(c1ccc(C(F)(F)F)c(F)c1F)c1coc2ccccc12 587280821 BSZIODKUSAKUKN-UHFFFAOYSA-N 326.220 4.961 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(Cc1cccc(C(F)(F)F)c1)O2 587382274 OFVOFRUSDKWCCT-SFHVURJKSA-N 349.352 4.563 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(N(C)CC)cc1)CC2=O 587469780 PNHCSDJSCABNAX-FQEVSTJZSA-N 339.435 4.507 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)c3ncccc3c1)CC2=O 587492024 VTDNPDCASTWJLT-HXUWFJFHSA-N 347.414 4.908 0 1 EJAF Cc1cnc(Cl)c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587503071 WKDLCRXZZQQNCN-HXUWFJFHSA-N 341.838 4.803 0 1 EJAF C[C@H](O)[C@@]1(C2(C)CCCCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587529192 KYHBNTAHMIXOQK-OYHNWAKOSA-N 342.479 4.621 0 1 EJAF CCc1cc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)ccc1O 587534642 WYAIIXQEHGDZSS-JOCHJYFZSA-N 336.431 4.714 0 1 EJAF Cc1[nH]c2c(C(=O)O)cccc2c1-c1ccc(Br)c(F)c1 587638314 WPAPRTVZZIXWDK-UHFFFAOYSA-N 348.171 4.743 0 1 EJAF Cc1sc2c(c1C)CCN[C@@]2(c1cc(F)cc(F)c1)C(F)(F)F 963015488 BJQGVZLRJBEEJC-OAHLLOKOSA-N 347.352 4.595 0 1 EJAF CC(C)c1nnc2ccc(-c3ocnc3-c3ccccc3Cl)cn12 14961176 VODQVPJIDAWTIW-UHFFFAOYSA-N 338.798 4.828 0 1 EJAF Cc1coc2c3c(ccc2c1=O)OC[C@H]1[C@@H]3Nc2ccccc2C1(C)C 49110478 VCSDUXUWYGHMRL-KXBFYZLASA-N 347.414 4.554 0 1 EJAF COc1ccc(-c2nnc(-c3ccccc3C(F)(F)F)o2)c(F)c1 49112053 HAMRUGACYSNCEA-UHFFFAOYSA-N 338.260 4.570 0 1 EJAF COc1ccc(Nc2nncc3c(-c4ccc(O)cc4)cccc23)cc1 73161771 QFVSHLKKHKJSJF-UHFFFAOYSA-N 343.386 4.755 0 1 EJAF c1ccc(SC[C@@]23N[C@H](Cc4ccccc42)c2ccccc23)cc1 100649071 SROJYMZCSAUAAA-FGZHOGPDSA-N 329.468 4.923 0 1 EJAF Clc1ccccc1-c1cnc2sc(NCc3cccs3)nn12 117610807 BYTBYAREJCXQAJ-UHFFFAOYSA-N 346.868 4.785 0 1 EJAF Cc1ccc(Nc2c3[nH]cccc-3c(=O)n2-c2ccccc2C)cc1C 169687419 DWOQCAVPMNTNBT-UHFFFAOYSA-N 343.430 4.939 0 1 EJAF CCNc1cc(NC(=O)c2c(F)cccc2F)cc(C(F)(F)F)c1 299835413 DWZFXFKEACEOBD-UHFFFAOYSA-N 344.283 4.668 0 1 EJAF Cc1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)oc2c1[C@@H](O)CCC2 586904806 BMLVMOMNHHJZKH-LBPRGKRZSA-N 336.313 4.520 0 1 EJAF CC(C)(C)c1ccc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c2n1 587021216 GQEAPCXIGNDYTD-UHFFFAOYSA-N 348.475 4.970 0 1 EJAF Clc1cc2nc([C@@H]3SCCc4sccc43)[nH]c2nc1Cl 587037032 QLZRUOYQVSXVNM-SNVBAGLBSA-N 342.276 4.705 0 1 EJAF Clc1[nH]c2ccccc2c1-c1nc2cc(Br)ncc2[nH]1 587088332 XIWKOUFAEDQNME-UHFFFAOYSA-N 347.603 4.522 0 1 EJAF Cc1cc2nc([C@H](C)Oc3ccc(F)cc3)[nH]c2cc1Br 587168029 DAINNSRZNBDKIM-JTQLQIEISA-N 349.203 4.913 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](CCc1cccc(F)c1C)CC2=O 587468019 WCEBJZBUNVXPJD-HNNXBMFYSA-N 342.410 4.759 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(F)c(F)c1)CC2=O 587468329 WHGGXRFOTRXKRS-LJQANCHMSA-N 332.346 4.504 0 1 EJAF CCc1ccc(OC)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587526983 UCASNZUKQUDMSX-NRFANRHFSA-N 336.431 4.843 0 1 EJAF CSCc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1 587532023 KKZVTUZATPOXFB-GOSISDBHSA-N 328.433 4.728 0 1 EJAF COc1ccccc1NC(=O)c1c(C)[nH]c2c(C)cc(Cl)cc12 587627012 LRUVJMSMDXZNFI-UHFFFAOYSA-N 328.799 4.699 0 1 EJAF Cc1[nH]c2cc(F)ccc2c1C(=O)N(C)Cc1cccc(Cl)c1 587633110 SEWFMAFJIYPLBP-UHFFFAOYSA-N 330.790 4.541 0 1 EJAF CC(C)C1(C(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587812638 KBEISJJFPBUTPX-LLVKDONJSA-N 328.269 4.630 0 1 EJAF CC[C@@]1(C(C)(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815285 ZRIMPKDFNYGCHW-MGPLVRAMSA-N 328.269 4.774 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3c(c2)C=C3)N1 587819378 HPVGCOGGHCVXML-XTZNXHDOSA-N 344.227 4.696 0 1 EJAF CCCCC/C=C/CC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1772635921 LDOLPUAXOMUBJT-DVBCCOPCSA-N 348.483 4.570 0 1 EJAF CC[C@H](C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@@H](C)[C@@]12C 2356589180 CMCOPWASESUDRF-MILWHRDMSA-N 332.440 4.857 0 1 EJAF C[C@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C=C(N)CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 2356708282 JJPDMBFNPCHJQE-SEXBJWDNSA-N 342.571 4.968 0 1 EJAF COC(=O)[C@@]1(C)CCC[C@]2(C)c3ccc(O)c(C(C)C)c3CC[C@@H]12 3978381 VEJJMTHWRMKGKN-UIFIKXQLSA-N 330.468 4.699 0 3 EJAF in-vitro CC(C)CNC(=O)c1ccc(-c2ccc(F)c(F)c2)c2ccoc12 61908544 MVJKUGONPNVTLQ-UHFFFAOYSA-N 329.346 4.764 0 3 EJAF CCCNC(=O)c1oc2ccc3c(c2c1C)C=CC1(CCCC1)O3 6894481 WSCVKVHYZVTKON-UHFFFAOYSA-N 325.408 4.599 0 1 EJAF FC(F)(F)c1ccccc1C1(c2nnc3n2CCCCCC3)CCC1 29044476 BHGXJGPTKFVTMQ-UHFFFAOYSA-N 349.400 4.883 0 1 EJAF Cc1ccc([C@H](C)C(=O)OCOC(=O)C(C)(C)C)cc2c(C)ccc1-2 36471039 XHCYTHOYYSWUAS-HNNXBMFYSA-N 342.435 4.602 0 1 EJAF COc1ccc(-c2nc(CN3c4ccccc4CC[C@H]3C)co2)cc1 72180566 IITXIHMUWUXVIS-OAHLLOKOSA-N 334.419 4.692 0 1 EJAF Clc1cccc(Oc2cncc(C3=C[C@@H]4CNC[C@H](C3)C4)c2)c1 95572321 SJGHGXWQPNNDCN-KGLIPLIRSA-N 326.827 4.540 0 1 EJAF CCOC(=O)c1ccc(OCc2ccc3c(c2)OC(C)(C)C=C3)cc1 103198099 SFNJZUYRCQGTHL-UHFFFAOYSA-N 338.403 4.627 0 1 EJAF CCCCCCOc1ccc(-n2cnnc2Cc2ccccc2)cc1 103295656 PYNYGGZNXYRYFD-UHFFFAOYSA-N 335.451 4.817 0 1 EJAF CC1(C)OC(=O)C[C@@H]1c1nc2ccc(Sc3ccccc3)cc2[nH]1 586911644 RZYQQFRXWZIORO-CQSZACIVSA-N 338.432 4.523 0 1 EJAF C[C@@H]1CCc2sc(-c3nc4nc(Br)ccc4[nH]3)cc2C1 587033342 HOWSNGVWOMDZBN-MRVPVSSYSA-N 348.269 4.574 0 1 EJAF CC(C)(C)c1ccc2nc(C[C@H]3OCCc4ccsc43)[nH]c2c1 587034020 BPCBBLJELPNKID-MRXNPFEDSA-N 326.465 4.778 0 1 EJAF COc1cnc(-c2nc3c(Cl)cc(Cl)cc3[nH]2)cc1Cl 587065102 SYTTXSLGWSGVSK-UHFFFAOYSA-N 328.586 4.594 0 1 EJAF CSc1ccc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c2c1 587079696 KLYFAFIZKXYHSQ-UHFFFAOYSA-N 327.840 4.941 0 1 EJAF Cc1ccc(C)c2[nH]c(-c3ccc4nc(C(F)(F)F)[nH]c4c3)nc12 587120581 POVAFJDVARQGEZ-UHFFFAOYSA-N 330.313 4.742 0 1 EJAF Fc1cccc([C@H]2C[C@@H]2c2nc3ccc(Br)cc3[nH]2)c1 587162575 XGLWWVCVRCEYGJ-OLZOCXBDSA-N 331.188 4.736 0 1 EJAF COc1cc(Br)ccc1-c1cc2c3c(cccc3n1)CC2 587207482 FPFSTEFXXFYXHS-UHFFFAOYSA-N 340.220 4.772 0 1 EJAF CNc1cccc(-c2cccc(-c3nc4c(C)nc(C)cc4[nH]3)c2)c1 587232986 HCWICZYNEBVTTR-UHFFFAOYSA-N 328.419 4.950 0 1 EJAF CCc1c([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)oc2ccccc12 587411470 JLTKADZGXZSIEI-NRFANRHFSA-N 335.403 4.766 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1c(Cl)oc4ccccc14)[C@@H](C2)C3=O 587418105 ASXJVIHGMFCVMU-KPZWWZAWSA-N 340.762 4.584 0 1 EJAF CCc1c([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)oc2ccccc12 587455275 LGHYDQBGCUOCED-OPAMFIHVSA-N 348.398 4.667 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2CC[C@H]1C 587476745 ARDAEANZKOBXEJ-PEBXRYMYSA-N 336.431 4.788 0 1 EJAF C[C@@H](O)[C@@]1(C2(C)CCCCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587529190 KYHBNTAHMIXOQK-IVZQSRNASA-N 342.479 4.621 0 1 EJAF CC(C)CCCCCCCCCc1cnc2nc(O)nc(O)c2c1 587561089 DGPWBBQNUBWEOJ-UHFFFAOYSA-N 331.460 4.755 0 1 EJAF C[C@H](Oc1ccc2ccccc2c1)c1nc2cc3c(cc2[nH]1)OCCO3 587951011 IAXRXKFDINPOSX-ZDUSSCGKSA-N 346.386 4.627 0 1 EJAF CC1(C)CCC(=Cc2ccc(Cl)cc2)C[C@]1(O)Cn1ccnc1 1857592243 DMYSWZSVMPWRKX-IBGZPJMESA-N 330.859 4.561 0 1 EJAF CCCC(=O)Nc1n[nH]c2ncc(-c3cccc4ccccc34)cc12 13489652 SGTDUJKKGWWCEY-UHFFFAOYSA-N 330.391 4.517 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ncc[nH]1 26992240 KSFRRPAHIDJCHM-SPHVDITISA-N 340.511 4.817 0 1 EJAF CC(C)Cc1cn(-c2nc(C(=O)O)cs2)c2ccc(Cl)cc12 29044351 PCPFWISSWAHMSH-UHFFFAOYSA-N 334.828 4.637 0 1 EJAF CC(=O)O[C@@H]1C[C@@]23CC[C@H]4c5ccoc5CC[C@@]4(C)[C@@H]2CC[C@@H]1C3 29207272 OOSNQRWJSKYKEL-NCIFFSJDSA-N 328.452 4.848 0 1 EJAF COc1ccc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc1 43059879 PAILWWPOJHGXTM-FQEVSTJZSA-N 338.403 4.616 0 1 EJAF biogenic Clc1ccc2c(NC[C@H]3CCN4CCCC[C@@H]4C3)ccnc2c1 58538338 XWCVBKMDOUCDQA-GOEBONIOSA-N 329.875 4.565 0 1 EJAF Cc1nc(N)c2cc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2n1 64454032 MILFMJSNNNPKCK-UHFFFAOYSA-N 334.810 4.632 0 1 EJAF C[C@@H](SCc1ccccc1)c1nc2cc(C(F)(F)F)cnc2[nH]1 586962900 IXUQFVXRNQWDAA-SNVBAGLBSA-N 337.370 4.971 0 1 EJAF CC/C(C)=C(\N)Cc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 586995517 HUFUCDBGUBQUGL-MOSHPQCFSA-N 342.442 4.940 0 1 EJAF Cc1c([C@H](C)CN(C)C)nc2c(C)ccc3c2c1-c1ccccc1C3=O 586995548 ICAZRAXZCVRVCD-CQSZACIVSA-N 344.458 4.728 0 1 EJAF CSc1ccc2nc(-c3c[nH]cc3-c3csc(C)n3)[nH]c2c1 587022073 VBTYUFHRPJWNJP-UHFFFAOYSA-N 326.450 4.712 0 1 EJAF CN(C)C(=O)c1ccc2nc(-c3cccc(-c4ccsc4)c3)[nH]c2c1 587026377 UOOCHXXBRMNFQA-UHFFFAOYSA-N 347.443 4.660 0 1 EJAF Cc1ccc2c3c(c4c(nc13)C(=O)[C@@H](C)[C@@H]4C)-c1ccccc1C2=O 587101057 QSLNVALGBFAKDT-RYUDHWBXSA-N 327.383 4.691 0 1 EJAF O=C1c2ccccc2-c2cc(-c3ccc(F)nc3)nc3cccc1c23 587103067 DIBAPNBEGNQETO-UHFFFAOYSA-N 326.330 4.647 0 1 EJAF CC(C)CCOC(=O)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587105783 DYOCMRVAZVARFS-UHFFFAOYSA-N 345.398 4.649 0 1 EJAF Nc1cc(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)ccc1F 587139584 PVMAFOWKNGAJTF-UHFFFAOYSA-N 327.306 4.563 0 1 EJAF Cc1ccc2c(ccc3nc([C@@H](C)c4ccc(N(C)C)cc4)[nH]c32)n1 587195780 NALYKRQGFZEBAN-AWEZNQCLSA-N 330.435 4.637 0 1 EJAF O=C(Nc1ccccc1)c1ccc(-c2nc3nc(Cl)ccc3[nH]2)cc1 587245538 ZHEWGWXVNHQZRM-UHFFFAOYSA-N 348.793 4.531 0 1 EJAF O=C(c1coc2ccc(Cl)cc12)C1(Br)CCCC1 587275868 GXTNRJAWEIRVJM-UHFFFAOYSA-N 327.605 4.977 0 1 EJAF CCC[C@@]1(CC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587357936 XCIMXDLHYUVAKL-UYAOXDASSA-N 328.383 4.839 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(SC(F)F)cc1)O2 587380819 BBTIOMAANYQRNC-SFHVURJKSA-N 349.402 4.773 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1sc(CC)nc1C)CC2=O 587493937 JKNHNRHDPYPUMB-LJQANCHMSA-N 345.464 4.553 0 1 EJAF O=C1C[C@@H](c2cnc(Cl)cc2Cl)Oc2c1ccc1c2CCCC1 587498416 IEVUIKVMCHPYEU-INIZCTEOSA-N 348.229 4.974 0 1 EJAF Cc1cc2nc(COc3cccc(OCC(C)C)c3)[nH]c2cc1F 587565805 KSQYJBDVNGGKEY-UHFFFAOYSA-N 328.387 4.624 0 1 EJAF Oc1nccc2nc(/C=C/c3ccccc3Oc3ccccc3)[nH]c12 587950782 UVMYWHTXNNAPIJ-ZHACJKMWSA-N 329.359 4.626 0 1 EJAF Fc1ccc(-c2cn3c(-c4ccsc4)cnc3cn2)cc1Cl 653667538 AOOGNIKEKSUWPV-UHFFFAOYSA-N 329.787 4.917 0 1 EJAF CC(=O)Nc1ccc2c(-c3cc4ccccc4s3)ccnc2c1O 1857543389 KAPOTKIHBJHRIZ-UHFFFAOYSA-N 334.400 4.781 0 1 EJAF COc1cc(CCc2cccc(Cl)c2Cl)cc(OC)c1O 1857554651 AFISULGBUUHKPZ-UHFFFAOYSA-N 327.207 4.501 0 1 EJAF Cc1ccccc1-c1csc([C@@](C)(O)c2ccc(F)c(F)c2)n1 61903931 CQNKCINRQQWWCU-SFHVURJKSA-N 331.387 4.653 0 3 EJAF COc1cccc(-c2cc3c(Nc4cccc(O)c4)nccc3n2C)c1 74387046 GACRRKMZLBKQCL-UHFFFAOYSA-N 345.402 4.698 0 3 EJAF Cc1noc(C)c1-c1ccc2ncnc(Nc3ccc(F)cc3)c2c1 4266397 XQCKSRKAOIWTKT-UHFFFAOYSA-N 334.354 4.784 0 1 EJAF Cc1ccc(-c2cn(C)cc2[C@H](c2ccccc2)n2ccnc2)cc1 28237939 VLMDNOPDSAAXED-QFIPXVFZSA-N 327.431 4.835 0 1 EJAF Fc1ccc(-c2nnc(NC34CC5CC(CC(C5)C3)C4)s2)cc1 28654850 JFIGVVTUHNYLRV-UHFFFAOYSA-N 329.444 4.725 0 1 EJAF Clc1ccc2c(c1)[C@@H]1CCN[C@@H](Cc3cccc4ccccc34)[C@H]1N2 40461341 SWAXUOIPNPGYRL-NYVOZVTQSA-N 348.877 4.976 0 1 EJAF NCc1ccccc1C(F)(F)C(F)(F)C(F)(F)c1ccccc1 60222857 JBPJZPYAKLFRFZ-UHFFFAOYSA-N 333.275 4.664 0 1 EJAF COc1ccc(F)cc1-c1cc(N[C@H](C)c2ccc(C)cc2)ncn1 82162241 GQXZKRPIDVGWBM-CQSZACIVSA-N 337.398 4.773 0 1 EJAF CC(C)N(C(=O)c1ccccc1OCc1ccc(Cl)nc1)C(C)C 103191618 DSEINAUFZBVTKA-UHFFFAOYSA-N 346.858 4.573 0 1 EJAF Nc1cnc(-c2ccc(C3CCC3)c(OCc3ccccc3)c2F)cn1 224569734 KJPCIZNYIBPEGR-UHFFFAOYSA-N 349.409 4.711 0 1 EJAF FC(F)(F)Oc1cccc2nc(CCc3cc4ccccc4o3)[nH]c12 586903775 MXCIWYMWOSEJCN-UHFFFAOYSA-N 346.308 4.993 0 1 EJAF Cc1ccc2c3c(c4c(nc13)C(=O)[C@H](C)[C@@H]4C)-c1ccccc1C2=O 587101054 QSLNVALGBFAKDT-NWDGAFQWSA-N 327.383 4.691 0 1 EJAF COc1ccc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c2c1 587195670 GRDKGYXNBHDBRL-UHFFFAOYSA-N 343.430 4.778 0 1 EJAF COc1ccc2[nH]c3c(c2c1)-c1nc2cccc4c2c(c1CC3)CC4 587212212 QNRKKUKMEGIPGF-UHFFFAOYSA-N 326.399 4.589 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H](Cc3ccccc3)C1)O2 587406023 CSSXKHXXJLTBQJ-VGOFRKELSA-N 335.447 4.714 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CC)(c1cc(F)ccc1F)CC2=O 587465370 CPNUXHVOJVWDHG-FQEVSTJZSA-N 346.373 4.894 0 1 EJAF Cc1ccn2c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c(C)nc2c1 587514155 GUXFXZGXCXTZCH-LJQANCHMSA-N 346.430 4.536 0 1 EJAF Cc1ccc(OCc2nc3cc(C)cc(Br)c3[nH]2)cc1 587565354 CQNJTLFZOWRFGO-UHFFFAOYSA-N 331.213 4.521 0 1 EJAF O=C(O)Cc1c(-c2cc(Cl)ccc2Cl)[nH]c2cc(F)ccc12 587633139 SUECAPLZKSZVDU-UHFFFAOYSA-N 338.165 4.908 0 1 EJAF Cc1cccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587816118 UOZULENOOVYJLQ-XIKOKIGWSA-N 348.259 4.694 0 1 EJAF CC(C)[C@H]1CC[C@@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587820191 YPGSESJFWLIKMW-ZUCKAHLUSA-N 340.280 4.774 0 1 EJAF COC(=O)CCCCC[C@@H]1NCCc2cc(-c3ccccc3)ccc21 962664204 IONCMFXQODXXSB-NRFANRHFSA-N 337.463 4.664 0 1 EJAF CC(C)N1C(=O)COCc2cc(-c3cccc(C(F)(F)F)c3)ccc21 74375750 JCLDJTWUQVKUOR-UHFFFAOYSA-N 349.352 4.644 0 3 EJAF COc1ccc(-c2nc3ncccn3c2-c2ccc(SC)cc2)cc1 1866575 BNIUKULMJGZVCF-UHFFFAOYSA-N 347.443 4.794 0 1 EJAF Oc1cc2c(cc1OCc1ccccc1)O[C@H]1c3ccccc3OC[C@@H]21 6580253 XXLNJJRSTRINLL-JTSKRJEESA-N 346.382 4.581 0 1 EJAF CCOC(=O)/C=C1/CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(O)C1 28968290 OGZWWKHOWAJYEN-JTIXXXBHSA-N 334.500 4.634 0 1 EJAF CCCNc1ncc(-c2cc(-c3ccccc3F)nc(C)n2)s1 64447350 VLDIADAEDWRTJK-UHFFFAOYSA-N 328.416 4.537 0 1 EJAF CCNc1nc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2[nH]1 84672136 NJHZZUUIPYDLOE-UHFFFAOYSA-N 337.814 4.940 0 1 EJAF CCC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1c1ccc(CC)c3ccccc13)N2C 100882866 BFBVDOLDGWMJFI-NGXQKHRBSA-N 335.491 4.948 0 1 EJAF c1ccc(C2(CCc3nc(-c4cccnc4)no3)CCCCC2)cc1 114751211 UAUQCABEJBRLRC-UHFFFAOYSA-N 333.435 4.966 0 1 EJAF S=C1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@H](c2ccccc2)N1 138250769 LBWLEGNMSOTRJP-KHCHXBIHSA-N 332.472 4.941 0 1 EJAF CCc1ccnc2c(N[C@@H](C)CCCN(CC)CC)cc(OC)cc12 169334215 MOSDIBORZRAFLL-INIZCTEOSA-N 343.515 4.728 0 1 EJAF O=N/C=C1/C=CC=CN1Cc1ccccc1CN1C=CC=C/C1=C/N=O 212555680 ULBKTADPXAKKJB-AXPXABNXSA-N 346.390 4.673 0 1 EJAF CC(=O)C(C(C)=O)c1ccccc1-c1nc2cc3ccccc3cc2[nH]1 586882185 MACPMXWLTADGOC-UHFFFAOYSA-N 342.398 4.645 0 1 EJAF Fc1c(Cl)cc2[nH]c(-c3ccc(Br)o3)nc2c1F 587006715 AOXNMVJNNJHOEE-UHFFFAOYSA-N 333.519 4.517 0 1 EJAF COc1ccccc1Nc1ccccc1-c1nc2cccc(O)c2[nH]1 587240209 HBBOGJORGLSFJS-UHFFFAOYSA-N 331.375 4.688 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1ccccc1C)O2 587406658 TXXRDPYVHVJXBC-QHCPKHFHSA-N 343.426 4.795 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1csc(Cl)c1Cl)O2 587408833 DONRODWCYBBUIQ-LLVKDONJSA-N 328.220 4.652 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(C)c(C)c1)(c1ccco1)O2 587414600 WHCLNSDYSNCOJH-QFIPXVFZSA-N 347.414 4.696 0 1 EJAF COc1ccc(C[C@H](C)c2nc3cc(Cl)cc(F)c3[nH]2)cc1OC 587925702 GYTYHVDALMQILV-JTQLQIEISA-N 348.805 4.719 0 1 EJAF COc1cc(C)c(O)n1CCOc1cc(C)c(Cl)cc1C(C)C 587942834 BTUSBYRWDHGLDH-UHFFFAOYSA-N 337.847 4.675 0 1 EJAF CCCCOc1ccc(F)c([C@@H]2NCCc3cc(C)c(F)cc32)c1F 962094706 USPSWFCTYWUMMR-HXUWFJFHSA-N 349.396 4.826 0 1 EJAF CCC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@H]23)[C@@]2(C)C=CC(=O)C=C12 14946847 STCMXLSWPAFYPU-OIIXWLRFSA-N 326.480 4.890 0 1 EJAF CNCCCN1c2ccccc2N2CCc3cc(Cl)cc(c32)[C@H]1C 28770866 YVTAHWBUIHGLHG-CQSZACIVSA-N 341.886 4.525 0 1 EJAF Cc1cc(Oc2nccc3[nH]ccc23)ccc1-c1c(C)ncnc1C 144809483 HWGQUNOVZPPSHN-UHFFFAOYSA-N 330.391 4.737 0 1 EJAF CCC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C3CCCCC3)cc1)N2 253633483 GNESLQYXMBLEBJ-ITTUMRLJSA-N 325.496 4.938 0 1 EJAF C[C@H](CCCN1CCCCC1)Nc1ccnc2cc(Cl)ccc12 299835680 LCAMOMJZMIWYDV-OAHLLOKOSA-N 331.891 4.955 0 1 EJAF O=C1c2ccccc2-c2cc(Cc3ccccc3)nc3ccc(O)c1c23 586991144 JUVIWTBMAIKDPT-UHFFFAOYSA-N 337.378 4.743 0 1 EJAF Nc1cccc2c1Cc1c-2nc2cccc3c2c1-c1ccccc1C3=O 587105229 TXSSIARDUWTVKP-UHFFFAOYSA-N 334.378 4.600 0 1 EJAF O=C1c2ccccc2-c2cc(-c3ccc4n[nH]cc4c3)nc3cccc1c23 587107633 SIEZXCGMFNRTKW-UHFFFAOYSA-N 347.377 4.990 0 1 EJAF COc1cccc2nc(Cc3ccc(-c4ccccc4)c(F)c3)[nH]c12 587145182 GZJOJTNHWGFBPG-UHFFFAOYSA-N 332.378 4.968 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cc(C)ccc2C[C@H]1C 587476675 ABUJCBNSGNSLNT-JLCFBVMHSA-N 336.431 4.706 0 1 EJAF O=C1C[C@@H](c2cc3cc(F)ccc3[nH]2)Oc2c1ccc1c2CCCC1 587505296 ICUKSDIUUXXRSE-FQEVSTJZSA-N 335.378 4.892 0 1 EJAF O=C1C[C@@]2(CCCOc3ccccc32)Oc2c1ccc1c2CCCC1 587535605 MATRNCGZCXLELH-JOCHJYFZSA-N 334.415 4.599 0 1 EJAF Cc1nc2c(s1)[C@@]1(CCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587536722 ZOOSFBBWKZOFKD-HXUWFJFHSA-N 339.460 4.527 0 1 EJAF Brc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2n1 587965500 URSWSLLHNSAZRE-UHFFFAOYSA-N 344.256 4.560 0 1 EJAF CCN(CC)CCC[C@@]1(C)NCCc2cc(-c3ccccc3)ccc21 962660552 DJYSBYBWLSKWNA-HSZRJFAPSA-N 336.523 4.837 0 1 EJAF Cc1cccc(-c2n[nH]cc2[C@@H]2c3c(F)cccc3C[C@@H]3CCCN32)c1 963114591 UXROQSRKYZKZNU-HTAPYJJXSA-N 347.437 4.634 0 1 EJAF CN1CCc2c(Br)cccc2[C@@]12CCCc1sccc12 963279910 KYURLIIXBAGIRH-QGZVFWFLSA-N 348.309 4.578 0 1 EJAF C=C(c1ccc2c(ccn2C)c1)c1cc(N(C)C)nc2ccccc12 1857542119 SQMUQXNYUMDMQS-UHFFFAOYSA-N 327.431 4.854 0 1 EJAF CCCCCC[C@]1(O)C(=O)Nc2ccc(Nc3ccc(F)cc3)cc21 1857618280 FJIDXBMEIMXFFW-HXUWFJFHSA-N 342.414 4.679 0 1 EJAF C[C@@]12CCC[C@@](O)(C1)[C@@H]1C[C@]3(C[C@@H](CO)CC34CCCC4)[C@@H]1CC2 2356389301 QDWYFLGHBANMNH-APNJQVRGSA-N 332.528 4.677 0 1 EJAF CC(=O)OCC1=CC[C@H]([C@H](C)CCC=C(C)C)[C@H](O)[C@@H]2C(C)=CC[C@@H]12 2356484119 JGLGOBNZXSIMNJ-JLMLEOCNSA-N 346.511 4.822 0 1 EJAF COc1cc(/C=C/c2cc(OC)c3c(c2)OC(C)(C)C=C3)ccc1O 13340541 AVURBDQHFAMVEO-AATRIKPKSA-N 338.403 4.764 0 1 EJAF CCc1cccc2c(C(=O)O)c(O)c(-c3ccc(Cl)cc3)nc12 35087001 LAGVLCJPVMUVGT-UHFFFAOYSA-N 327.767 4.521 0 1 EJAF Cn1c2ccccc2c2cc([C@H]3CC(c4ccccc4)=NN3)ccc21 84726650 PMXJBSWQMGDQQN-HXUWFJFHSA-N 325.415 4.770 0 1 EJAF COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1Cl 95554853 ZNQLOQWZRCBKSX-UHFFFAOYSA-N 348.874 4.644 0 1 EJAF Cc1cccc([C@H](OC2C[C@H]3CC[C@H](C2)N3C)c2ccc(F)cc2)c1 100834400 SGOBSDZEJZRANP-KCZVDYSFSA-N 339.454 4.865 0 1 EJAF CCOC(=O)[C@@H]1C(C)=Nc2ccccc2S[C@@H]1c1ccc(O)cc1 101810475 QCZAXJZOOJURJJ-QZTJIDSGSA-N 341.432 4.511 0 1 EJAF CC[C@@H](C)[C@@H]1CC[C@H](CCC[C@H](CO)CCCC(C)C)C(=O)O1 238786526 NGJUXOGMXOCVHC-YRXWBPOGSA-N 326.521 4.959 0 1 EJAF O[C@@H]1c2[nH]c3ccc(Cl)c(Cl)c3c2[C@H](C(F)(F)F)C[C@@H]1F 261145050 NSEVSBGCUNFOHU-ARENAYLVSA-N 342.119 4.896 0 1 EJAF FC(F)(F)c1c(Br)ccc2nc(C3=CCCC3)[nH]c12 586885815 WXRLJNFOKXDDRS-UHFFFAOYSA-N 331.135 4.912 0 1 EJAF FC(F)(F)c1cnc2nc(-c3ccc(-c4nccs4)cc3)[nH]c2c1 587023803 PAIJDCAYHJJJMK-UHFFFAOYSA-N 346.337 4.767 0 1 EJAF C[C@H](Oc1ccc(F)c(F)c1)c1nc2c(Cl)cnc(Cl)c2[nH]1 587150590 NGJXVRQFIXLLGM-LURJTMIESA-N 344.148 4.683 0 1 EJAF CC[C@@H](Oc1ccccc1F)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587155571 MJCVFWOYQXLJSG-MRVPVSSYSA-N 342.267 4.789 0 1 EJAF Cc1cccc2nc(-c3ccccc3C(=O)c3ccc(F)cc3)[nH]c12 587162619 HAMFZQKJBULBLV-UHFFFAOYSA-N 330.362 4.908 0 1 EJAF CCCC[C@@H](CO)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587207298 QYQJGXJPCVTLPF-AWEZNQCLSA-N 331.415 4.712 0 1 EJAF COc1c(C)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1C 587524355 MEYQVNLOSLZRAC-HXUWFJFHSA-N 336.431 4.897 0 1 EJAF COc1cccc2[nH]cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c12 587526207 QETLZKZYYIIPBZ-HXUWFJFHSA-N 347.414 4.762 0 1 EJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1CC(F)(F)F 587853667 APSSSSXTKPGQQN-UHFFFAOYSA-N 339.144 4.818 0 1 EJAF COc1ccc2c(c1)C[C@H](c1nc3c(Cl)cnc(Cl)c3[nH]1)CC2 587937044 GQUFPVXBMATTAF-SNVBAGLBSA-N 348.233 4.546 0 1 EJAF O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1F 1772653905 HTPDHSLXYKMPQO-UHFFFAOYSA-N 332.334 4.734 0 1 EJAF Cc1c(-c2cccs2)cnc2[nH]c(CCc3ccc(F)cc3)nc12 1857557763 HDVXVIXOGIUDLW-UHFFFAOYSA-N 337.423 4.919 0 1 EJAF CC1=Nc2cc(C(=O)O)ccc2Sc2ccc(Br)cc21 3913581 KRXUNESFGUBPOC-UHFFFAOYSA-N 348.221 4.753 0 3 EJAF Cc1ccc(-c2cc(NC[C@H](C)O)c3ccccc3n2)cc1Cl 13818435 JZVZLICYCUZMOT-ZDUSSCGKSA-N 326.827 4.656 0 1 EJAF CCCCC[C@H](O)c1cccc(OCc2ccc(C(=O)O)cc2)c1 25986067 YLKOTXIXPRBEMV-IBGZPJMESA-N 328.408 4.578 0 1 EJAF Cc1ccc(C[C@H]2CCCc3c(C=O)nn(-c4ccc(F)cc4)c32)cc1 26569146 CZTHCFZEUJTAMY-QGZVFWFLSA-N 348.421 4.795 0 1 EJAF CCc1ccc(/C=C/[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@@H]3C[C@@H]3CCCC[C@H]32)nc1 28823100 NODFTCCHDGGLRY-PTRZMELESA-N 339.479 4.661 0 1 EJAF O=C(C[C@@H]1CCCN2CCCC[C@H]12)Nc1c(Cl)cccc1Cl 33895290 RYSWJCBXINDJHG-SWLSCSKDSA-N 341.282 4.587 0 1 EJAF CC1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccncc3)=NN12 40764224 APGKVCQEPIZWMH-QOSBUDKSSA-N 333.435 4.532 0 1 EJAF Cc1c(CCc2ccccc2)oc2cccc(OC3CCNCC3)c12 95555860 CUXNOJMMXAVMOO-UHFFFAOYSA-N 335.447 4.657 0 1 EJAF Fc1cc(Br)c2[nH]c([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2c1 586882793 CCHUBDRYMNDWAN-PRTSGDIISA-N 349.247 4.932 0 1 EJAF Cc1cc(C)c2[nH]c(-c3cc4ccc(Br)cn4c3)nc2c1 587006641 PHMUFIIBUAMORP-UHFFFAOYSA-N 340.224 4.862 0 1 EJAF FC(F)(F)c1cccc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c12 587079740 GFYRFTGZJIABIF-ZDUSSCGKSA-N 338.716 4.911 0 1 EJAF Cc1ccc2c3c(cc(CCOCC(C)C)nc13)-c1ccccc1C2=O 587098515 YSKMRYSZLWFAFG-UHFFFAOYSA-N 345.442 4.970 0 1 EJAF Cc1c(Br)cc2nc(CCc3ccccc3F)[nH]c2c1C 587149843 NJSZESWZDLPGBQ-UHFFFAOYSA-N 347.231 4.867 0 1 EJAF CC(C)(C)CC(=O)Nc1cccc(-c2nc3ccc(F)cc3[nH]2)c1 587241734 HKUFDQBQCSLZOJ-UHFFFAOYSA-N 325.387 4.744 0 1 EJAF O=C(/C=C/c1nc2cc(Cl)cc(Cl)c2[nH]1)Nc1ccccc1 587244083 LAOUHFZECJUDQC-VOTSOKGWSA-N 332.190 4.522 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(C1(c4ccccc4)CCCC1)[C@@H](C2)C3=O 587444818 HCYILWNWIMIJCT-AVRDEDQJSA-N 348.442 4.713 0 1 EJAF O=C1C[C@H](c2ccc(OCCF)cc2)Oc2c1ccc1c2CCCC1 587501468 BWCJVZFQSORVEM-HXUWFJFHSA-N 340.394 4.620 0 1 EJAF CCO[C@@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1(CC)CC 587524138 NJZNYADHZGWBPC-DENIHFKCSA-N 342.479 4.885 0 1 EJAF Cc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587849837 WHIKNUYXKZLVLR-VXJOIVPMSA-N 340.261 4.582 0 1 EJAF COc1cccc([C@@H](C)Cc2nc3cc(Cl)c(Cl)nc3[nH]2)c1 587929627 CAQUMHIADQKJJU-VIFPVBQESA-N 336.222 4.620 0 1 EJAF Clc1cc2nc([C@@H](Cc3ccccc3)c3ccccc3)[nH]c2cn1 587956035 NJXLVJADEAUUJM-INIZCTEOSA-N 333.822 4.986 0 1 EJAF Fc1cc2[nH]c(C=C3C4CC5CC(C4)CC3C5)nc2cc1-n1cccn1 587967493 ODNUNSKDXCERQL-UHFFFAOYSA-N 348.425 4.727 0 1 EJAF COc1ccccc1[C@]1(C)NCCc2cccc(-c3ccccc3)c21 962661562 JPBPOBOEGBZOAZ-QHCPKHFHSA-N 329.443 4.771 0 1 EJAF O=NC=C1C=CC=CN1Cc1ccccc1CN1C=CC=CC1=CN=O 1857621922 ULBKTADPXAKKJB-UHFFFAOYSA-N 346.390 4.673 0 1 EJAF CO[C@]1(C)C=C[C@@H](C(C)C)CCC2=C[C@@H](CC(C)=CCC1)OC2=O 2356570912 ZRACFAVCRYEYFL-DSKINZAPSA-N 332.484 4.982 0 1 EJAF O=C1c2cccn2-c2ccccc2O[C@@H]1c1ccc2ccccc2c1 5940423 WZFSCKDQAOWZJL-JOCHJYFZSA-N 325.367 4.947 0 1 EJAF c1ccc2c(c1)COC21CCN(CCCSC2CCCCC2)CC1 13741538 WFQRTFILFISXDR-UHFFFAOYSA-N 345.552 4.964 0 1 EJAF COc1ccc(-c2cc(-c3ccc(C)cc3)ccc2OCC(=O)O)cc1 27548279 HAHVROGQPQTWKJ-UHFFFAOYSA-N 348.398 4.801 0 1 EJAF Clc1cccc(O[C@H](c2cccnc2)[C@H]2CCCNC2)c1Cl 43015960 RILKVQPDTVTHBN-SUMWQHHRSA-N 337.250 4.508 0 1 EJAF CC(=O)N1N=C(c2cccc3ccccc23)C[C@H]1/C=C/c1ccccc1 103167607 RJURZWXFZAKQRR-DAMWEWLOSA-N 340.426 4.878 0 1 EJAF Oc1c(Br)ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc12 586879900 ITRLKVATHAQYCD-UHFFFAOYSA-N 343.224 4.966 0 1 EJAF Oc1cccc(CCCCc2nc3cc(Cl)c(F)c(F)c3[nH]2)c1 586896501 RZTZMFBEPLOICD-UHFFFAOYSA-N 336.769 4.766 0 1 EJAF CC(=O)c1ccc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc2c1 587085579 VEGANKPNTFNOFO-UHFFFAOYSA-N 348.793 4.543 0 1 EJAF Cc1ccc2c3c(cc(-c4ccc(O)cn4)nc13)-c1ccccc1C2=O 587097372 NXPJEMBIKUFCCL-UHFFFAOYSA-N 338.366 4.522 0 1 EJAF Nc1c(-c2nc3cccc(C(F)(F)F)c3[nH]2)ccc2ccccc12 587254945 ZKJKOAXQKFZHGC-UHFFFAOYSA-N 327.309 4.984 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCc3cc(Cl)c(Cl)cc31)O2 587379384 IFWVOIMZNDBKTN-GOSISDBHSA-N 348.229 4.691 0 1 EJAF C[C@@H](O)[C@]1(C2(C)CCCCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587529193 KYHBNTAHMIXOQK-QRQCRPRQSA-N 342.479 4.621 0 1 EJAF COc1ccc([C@H]2c3ccc(OC)cc3O[C@@H]2c2ccccc2)cc1 1857750134 RXJWTCAOQRRNIR-FCHUYYIVSA-N 332.399 4.969 0 1 EJAF CC(C)(C)c1noc(-c2ccccc2)c1C(=O)NC1CCCCC1 775473 XKWJKCZCFMMXIE-UHFFFAOYSA-N 326.440 4.702 0 1 EJAF Oc1cc2c(cc1Cc1ccccc1)O[C@H](CCc1ccccc1)C2 13453378 MEEHBALLVBFVDA-OAQYLSRUSA-N 330.427 4.919 0 1 EJAF CCO[C@H](c1ccc(Cl)cc1)[C@H](SC(C)(C)C)n1cncn1 45364810 INNLDLMYCBNWDN-CABCVRRESA-N 339.892 4.740 0 1 EJAF Clc1cc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)ccn1 90495563 BAKPZGSWCOBTKW-UHFFFAOYSA-N 344.805 4.921 0 1 EJAF O=C1NC[C@@H](c2ccc(Cl)c(Cl)c2)[C@@H]1c1cccc(Cl)c1 96929887 XOMFYIZXAHTPCL-WFASDCNBSA-N 340.637 4.644 0 1 EJAF Cc1ccc([C@H]2CC(c3ccccc3)=NN2c2nc(O)cs2)cc1 169726271 XZMGFGHEVBEPKS-QGZVFWFLSA-N 335.432 4.513 0 1 EJAF c1ccc(C[C@@H]2N[C@H](c3nc4cc5ccccc5cc4[nH]3)CS2)cc1 587042322 RYDQMTCWDZOINC-VQTJNVASSA-N 345.471 4.662 0 1 EJAF Fc1cc(CCc2nc3cc(Cl)cc(F)c3[nH]2)cc(F)c1F 587138032 CLDPOIMCPUVELQ-UHFFFAOYSA-N 328.696 4.558 0 1 EJAF CC(=O)c1ccc2[nH]c(-c3ccc(-c4ccccc4N)cc3)nc2c1 587250649 OPPRHUNNYHLPKL-UHFFFAOYSA-N 327.387 4.682 0 1 EJAF CCCCCC[C@H]1CCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587447442 SBVFXFTYJOPIPQ-LUQKVYGDSA-N 328.452 4.952 0 1 EJAF CN(C)c1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587513664 TVWYZKVBVQNVGD-QFIPXVFZSA-N 335.447 4.512 0 1 EJAF CC[C@]1(CC(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599676 HIDZRZASCVGNBS-YLJYHZDGSA-N 326.392 4.549 0 1 EJAF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)Nc1ccc(F)c(F)c1 587624470 JZPGQYVXBCQKPF-UHFFFAOYSA-N 334.753 4.969 0 1 EJAF O=C(c1ccccn1)c1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12 587630068 QAXCMAFPDXWHOU-UHFFFAOYSA-N 342.679 4.605 0 1 EJAF Cc1c(-c2ccc(Br)cc2F)[nH]c2c(C(=O)O)cccc12 587637380 HSTBNPGYBVNRAH-UHFFFAOYSA-N 348.171 4.743 0 1 EJAF CC[C@H](C)c1ccc2[nH]c(C(F)F)c(C(=O)c3ccn(C)n3)c2c1 587643515 VHWHGUJHBULVPH-JTQLQIEISA-N 331.366 4.584 0 1 EJAF CCc1ccc(C(=O)CCc2nc3cc(OC)c(Cl)cc3[nH]2)cc1 587954930 DQTYRTSGVUPUPQ-UHFFFAOYSA-N 342.826 4.603 0 1 EJAF COc1ccc(-c2cc(C(C)=O)ccc2OCc2ccccn2)cc1 1857649986 CCBNAUHIAYVYRM-UHFFFAOYSA-N 333.387 4.539 0 1 EJAF COC(=O)C=C(C)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]12C 2356541207 QQTXANYFILYUKH-IKVWTGGYSA-N 334.500 4.656 0 1 EJAF Cc1ccc(C(=O)c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)cc1 13606757 YANFQSPNBDHUOP-QGZVFWFLSA-N 347.458 4.999 0 1 EJAF c1ccc([C@@H]2NC(C3Cc4ccccc4C3)=N[C@@H]2c2ccccc2)cc1 28115672 LQUZHBIFARSVJR-ZRZAMGCNSA-N 338.454 4.886 0 1 EJAF O=C(c1ccc(C(F)(F)F)cc1)[C@@H](O)c1ccc(C(F)(F)F)cc1 28713878 YXRXAFBHYVJYJW-ZDUSSCGKSA-N 348.242 4.641 0 1 EJAF Clc1ccc2[nH]c3c(c2c1)CN(CCCCc1ccncc1)CC3 29483863 BCPUPRVRUMUHPY-UHFFFAOYSA-N 339.870 4.597 0 1 EJAF CCCCCOc1ccccc1[C@H](O)C/C=C\CCCC(=O)OC 36757823 LZIMGBTYAMFZEJ-LZCIBIBXSA-N 334.456 4.579 0 1 EJAF O=C1c2ccccc2COc2cc(Nc3ccc(F)cc3F)ccc21 40762452 JELAHDQPMBHMAI-UHFFFAOYSA-N 337.325 4.832 0 1 EJAF COC(C)(C)/C1=C/C=C(\C)CC[C@@H]2O[C@@]2(C)CC/C=C(/C(=O)O)CC1 49089808 BNCFPAONXILOEN-IZODYGDRSA-N 348.483 4.807 0 1 EJAF CCc1nc(C)cn1Cc1coc(-c2ccc(Cl)cc2Cl)n1 72103424 NFACTVWWPKHXKA-UHFFFAOYSA-N 336.222 4.764 0 1 EJAF O=C(O)c1cccc2nc(-c3ccc(Oc4ccccc4)cc3)[nH]c12 113981123 PBAUELOAXPSLHU-UHFFFAOYSA-N 330.343 4.720 0 1 EJAF c1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12 200097842 AGJHYDCWZUUFAE-UHFFFAOYSA-N 342.446 4.764 0 1 EJAF CCO/C(O)=C(/[N+]#N)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587104691 HSCHVAOXWIHFMR-UHFFFAOYSA-O 344.350 4.520 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc(C)ccc2C[C@@H]1C 587476672 ABUJCBNSGNSLNT-FPTDNZKUSA-N 336.431 4.706 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cccc3ccncc13)CC2=O 587493092 ZRWOJGUFPWOOCV-FQEVSTJZSA-N 333.387 4.599 0 1 EJAF CC(=O)c1ccccc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587520682 BHLCCBCOHVZXEM-QFIPXVFZSA-N 334.415 4.649 0 1 EJAF CC[C@]1(c2cccc(OC)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587527152 VLMMNOKAHRQKCB-JOCHJYFZSA-N 336.431 4.845 0 1 EJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCCCCCC2 587602956 KDLWDHOHXKGOQD-SFHVURJKSA-N 338.403 4.837 0 1 EJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1CC1=CCCCC1 587604596 XFYGOZWTDZJRSS-RTBURBONSA-N 336.387 4.613 0 1 EJAF CCOc1cc(-c2nc3cc(Br)cc(F)c3[nH]2)ccc1C 587779216 YUPVEIJKKDZBDO-UHFFFAOYSA-N 349.203 4.839 0 1 EJAF O=C(CCCc1cccs1)n1nc2cc1Oc1ccc(F)cc1-2 587875415 FEBJVYCUQKMDHW-UHFFFAOYSA-N 328.368 4.520 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(O)c3ccoc3c2)N1 962953866 WMUAQFQDRHQTHV-RNODOKPDSA-N 332.403 4.633 0 1 EJAF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@H]2c1nc2cc(F)ccc2s1 963110570 QPKDIBYLAOBBOO-KBXCAEBGSA-N 342.414 4.684 0 1 EJAF CCc1cccc(-c2nn3c(c2-c2ccncc2)[C@H](C)C(C)(C)C3)n1 1857764382 ILAAKUYADOQGQJ-AWEZNQCLSA-N 332.451 4.713 0 1 EJAF CCCCCC=CC[C@@H](O)C=CC=CCCC(=O)CCCC(=O)O 2356284823 RUTQOBJLGHUCJC-GOSISDBHSA-N 336.472 4.591 0 1 EJAF CO[C@@H]1c2cc(C(C)C)c(O)cc2[C@]2(C)CCC[C@]3(C)CO[C@H]1[C@H]32 2356765593 BVELDVCZJFBEBH-ONUIULTDSA-N 330.468 4.680 0 1 EJAF CC[C@@H]1C(=O)C[C@H]2CCN(Cc3ccc(Cl)cc3)[C@H]3CCC[C@@H]1[C@@H]32 211060073 IYAOLJREIWPLRU-KQGMHSTHSA-N 345.914 4.946 0 3 EJAF Nc1ncnc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3)c12 1016643 DOJPECLYBBAMEV-UHFFFAOYSA-N 332.794 4.594 0 1 EJAF C/C(=C1/SC(=O)NC1=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 13734205 HZYSIBNRDWCXBF-GDNBJRDFSA-N 347.480 4.701 0 1 EJAF Cc1nc2c(OCc3ccccc3)cccn2c1NCc1ccccc1 26162802 ZIEOLQLGCDJPEM-UHFFFAOYSA-N 343.430 4.834 0 1 EJAF O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1 28130119 BYQFWIOGPFHXFV-UHFFFAOYSA-N 335.407 4.508 0 1 EJAF in-vitro CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(Oc2ccccc2O)cc13 28233573 CKZLBUHODXNXIF-JXHRLWIKSA-N 349.474 4.873 0 1 EJAF CCC[C@@]1(CC(=O)O)OCCc2c1oc1c(Cl)ccc(Cl)c21 28563824 CXFDUKPPFNLZQM-INIZCTEOSA-N 343.206 4.782 0 1 EJAF CC1(C)C[C@@H](NC(=O)Nc2cccc3cnccc23)c2ccccc2O1 43195895 QBVBALSWKLCQHS-GOSISDBHSA-N 347.418 4.659 0 1 EJAF CCCCc1cc2ccccc2nc1-c1cn(-c2ccc(F)cc2)nn1 95590374 HOBYAONPPYMRCI-UHFFFAOYSA-N 346.409 4.964 0 1 EJAF CCOC[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@@H]1N2C 100071123 VCVWXKKWDOJNIT-CFAJVAMVSA-N 328.283 4.596 0 1 EJAF in-man CC[C@]1(C(=O)N[C@@H](C)c2csc(Cl)c2)[C@@H](C)C1(Cl)Cl 103295308 FSQCRJYMIYCCOW-JOAULVNJSA-N 340.703 4.799 0 1 EJAF COc1cc2nc([C@@H](C)Oc3ccc(Cl)cc3C)[nH]c2cc1F 587067694 LILUZIPRJVYFJL-SNVBAGLBSA-N 334.778 4.812 0 1 EJAF Cc1cc2nc(-c3ccc(-c4ccccc4)c(Cl)n3)[nH]c2c(C)n1 587083567 ASIQJUYLAHEWMG-UHFFFAOYSA-N 334.810 4.957 0 1 EJAF CC[C@H](C)c1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC 587401440 YFEYIKHXIFLMSD-RBZFPXEDSA-N 339.435 4.806 0 1 EJAF O=C1C[C@@H](c2cnccc2C(F)(F)F)Oc2c1ccc1c2CCCC1 587507557 MZDNUQSPFUROHY-KRWDZBQOSA-N 347.336 4.686 0 1 EJAF C[C@@H](CCCCC(=O)O)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587530027 SYHKXACXMSBJKP-QKKBWIMNSA-N 344.451 4.570 0 1 EJAF C(=C/c1nc2cnccc2[nH]1)\c1ccc(OCc2ccccc2)cc1 587784081 KNRLINMDBMBVIP-DHZHZOJOSA-N 327.387 4.707 0 1 EJAF C[C@H]([C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)C(C)(C)C 587821706 XCNTWAOVHHUJCQ-FCHSOHFDSA-N 328.269 4.846 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4c5cccnc5CC[C@]34C)[C@@H]1CC(=O)OC2 1857774728 UEHBUSKQRPPUJK-LIMDRZENSA-N 339.479 4.507 0 1 EJAF CC(C)[C@H]1C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1O 61946891 MEEVSNLLUZJBMS-MWRXJBPCSA-N 332.528 4.553 0 3 EJAF CCc1cccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)c1 6425680 RLTSKEATBHZHGG-UHFFFAOYSA-N 338.428 4.867 0 1 EJAF CC(=O)OC[C@]1(O)CC[C@@]23C[C@@H]1C[C@@H]2CC[C@@H]1C(C)(C)CCC[C@@]13C 14715198 DDKAEQWOGQNVRK-QPOFKBRPSA-N 348.527 4.713 0 1 EJAF Clc1cc(-c2c(-c3ccccn3)nn3c2CCC3)c2ccccc2n1 14976347 LAVVISXEUOZAMM-UHFFFAOYSA-N 346.821 4.760 0 1 EJAF CC[C@@H](C)c1cc(C=O)cc2cc(-c3cccc(OC)c3)c(=O)oc12 71318592 MVXOQWVAPCCDCF-CYBMUJFWSA-N 336.387 4.795 0 1 EJAF Fc1ccc2nc(-c3cccc(-c4cn5ccccc5n4)c3)[nH]c2c1 73141875 BUKQLTRSESWIRN-UHFFFAOYSA-N 328.350 4.684 0 1 EJAF COc1ccc(C2=NO[C@H](c3cc4ccccc4nc3Cl)C2)cc1 84452193 BAELQKPUXYUPTJ-SFHVURJKSA-N 338.794 4.763 0 1 EJAF Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)C[C@@H]1C=CC=C[C@@H]1C2 84653585 MRJWIGZQEVOJBB-QWHCGFSZSA-N 341.863 4.672 0 1 EJAF Fc1ncc([C@@H]2C[C@H]3CC[C@@H]2N3)cc1-c1ccc(C(F)(F)F)cc1 95556001 VKYSIJWKGXVHKX-YCPHGPKFSA-N 336.332 4.514 0 1 EJAF c1ccc(OCc2nnc(OC3CCCCC3)n2-c2ccccc2)cc1 95597221 BFCMRCLYIDGNMJ-UHFFFAOYSA-N 349.434 4.558 0 1 EJAF Cc1ccc(NC2=NN=Cc3cc4cccc(C)c4nc3S2)cc1 98083631 CPPUIFOXFDMGCQ-UHFFFAOYSA-N 332.432 4.759 0 1 EJAF COc1ccc2c(c1)CCN=C2c1sc2ccccc2c1Cl 204983094 XHRVMZZUZZKSKS-UHFFFAOYSA-N 327.836 4.957 0 1 EJAF Fc1ccc(-c2nnc(-c3[nH]ncc3-c3ccc(Cl)cc3)o2)cc1 220780372 QOLVLZFCWGJYRA-UHFFFAOYSA-N 340.745 4.586 0 1 EJAF COC(=O)/C(C)=C/CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CCC[C@@]2(C)O 238768149 UNFTVMJTTNSCEE-HUWZJMKMSA-N 336.516 4.880 0 1 EJAF Clc1cccc(Cl)c1[C@@H]1C[C@@H]1c1nc2c(Cl)ncnc2[nH]1 587052309 ZZIWYMYCKCOZIY-RQJHMYQMSA-N 339.613 4.584 0 1 EJAF COc1cc2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c2cc1Cl 587151118 GIRSAQQEXBOIRB-VHSXEESVSA-N 334.753 4.774 0 1 EJAF Clc1ccc(-n2cc(-c3cc4c5c(cccc5n3)CC4)cn2)cc1 587209199 JJZNGTBNZPVONY-UHFFFAOYSA-N 331.806 4.840 0 1 EJAF CCO[C@H](C)c1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587399413 ISDBMEYVOKCFJI-SZNDQCEHSA-N 339.435 4.555 0 1 EJAF CC[C@@H](C)c1ccc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587444710 GHPCHKUQHFNMSO-FIRDEBMASA-N 336.431 4.872 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cccc3cc(C)[nH]c13)CC2=O 587487461 VUTCJRIFYKRWCB-IBGZPJMESA-N 335.403 4.841 0 1 EJAF C[C@]1(c2cc(F)cc(F)c2F)CC(=O)c2ccc3c(c2O1)CCCC3 587502211 CWOSOBFJNILWLD-HXUWFJFHSA-N 346.348 4.863 0 1 EJAF COc1ccc(/C=C\Cc2nc3cc(Cl)cc(C)c3[nH]2)c(OC)c1 587929328 NEWIPVSHBWXEHR-PLNGDYQASA-N 342.826 4.798 0 1 EJAF COc1ccc2c(c1)[C@@H](CCCOc1ccccc1)N(C(C)C)CC2 962092852 QYLYMIZQBFMTLT-JOCHJYFZSA-N 339.479 4.862 0 1 EJAF Cc1ccc(C)c([C@@H](O)c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)c1 61929155 VAQBKXHPOYWRNU-QGZVFWFLSA-N 346.352 4.794 0 3 EJAF Clc1cccc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)c1 13489738 IZXZEYNCDVNMCQ-UHFFFAOYSA-N 347.809 4.726 0 1 EJAF Fc1ccccc1Oc1cc(NCc2ccc(Cl)cc2)ncn1 34028692 JFMVERRDTKOKEW-UHFFFAOYSA-N 329.762 4.674 0 1 EJAF CCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccc(F)cc1 40899646 QIGVYXWNDIFSOI-QGZVFWFLSA-N 330.790 4.567 0 1 EJAF Clc1ccc(O[C@@H](c2cccnc2)C2CCNCC2)c(Cl)c1 42966222 VKEVCZGXCJOVET-QGZVFWFLSA-N 337.250 4.508 0 1 EJAF Cc1cc(=O)c(-c2ccc(OCc3ccc(Cl)cc3)cc2)c(C)[nH]1 45187897 WXICFEXUIARVPH-UHFFFAOYSA-N 339.822 4.891 0 1 EJAF Fc1ccccc1Oc1cc(NCc2cccc(Cl)c2)ncn1 82067848 HSVBBNHOXPMTRX-UHFFFAOYSA-N 329.762 4.674 0 1 EJAF Cc1ccc2nc(-c3nc(Br)sc3C3CC3)[nH]c2c1 587012924 NTBHFVKYIKPVFE-UHFFFAOYSA-N 334.242 4.635 0 1 EJAF O=C(O)c1cccc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c12 587051942 WHPFNEWXEJWCPH-VHSXEESVSA-N 347.201 4.839 0 1 EJAF Cc1cc(Cl)ccc1O[C@H](C)c1nc2cc(F)cc(C(=O)O)c2[nH]1 587067703 LTAXILIRAOBKRJ-SECBINFHSA-N 348.761 4.502 0 1 EJAF N[C@H](N=O)c1ccc2nc(-c3cccc(-c4ccccc4F)c3)[nH]c2c1 587153197 NIVLWOKHVMIQKR-LJQANCHMSA-N 346.365 4.760 0 1 EJAF Fc1cccc([C@H]2C[C@H]2c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1F 587153285 XTJGUVRWXYNPDA-RNFRBKRXSA-N 342.242 4.669 0 1 EJAF C[C@H](c1ccc(N(C)C)cc1)c1nc2ccc(OC(F)(F)F)cc2[nH]1 587196370 TZGJURRWIQUKGZ-LLVKDONJSA-N 349.356 4.679 0 1 EJAF C[C@@H]1CCC[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587352701 NLQLVNKYCQINNZ-XFPJRNFQSA-N 340.394 4.839 0 1 EJAF Cc1nc(C)c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)s1 587531480 KWFGIXWSVVYSLR-LJQANCHMSA-N 327.449 4.519 0 1 EJAF CCCCC[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600080 KRUWNDQFBRVAKW-PXNSSMCTSA-N 326.392 4.693 0 1 EJAF Cc1cc(C)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587604013 TYFKQVSIRDYNGS-DENIHFKCSA-N 346.382 4.712 0 1 EJAF Cc1ccccc1-c1[nH]c2c(C)cc(Cl)cc2c1N1CCOCC1 587627058 MOBZUOQUGCNOCO-UHFFFAOYSA-N 340.854 4.942 0 1 EJAF Cc1c(-c2cccc(C(F)(F)F)c2F)[nH]c2c(C(=O)O)cccc12 587637208 DWTMXJAJTBKPSH-UHFFFAOYSA-N 337.272 4.999 0 1 EJAF COc1ccc([C@H](c2ccccc2)c2nc3cccc(F)c3[nH]2)cc1 587938350 VGVCXKDRIOYONI-IBGZPJMESA-N 332.378 4.891 0 1 EJAF CC(=O)c1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1 653704245 ZYKUIDMDDKEFEK-UHFFFAOYSA-N 340.386 4.638 0 1 EJAF CCC[C@H](C)[C@@]1(CC)c2cc(OC)ccc2CCN1CCCOC 961314834 AVOOSJLZANYTQV-UWJYYQICSA-N 333.516 4.631 0 1 EJAF COc1ccccc1[C@@]1(C(C)(C)C)NCCc2ccc(F)c(C)c21 962296492 GVAUBCCPBACOQP-OAQYLSRUSA-N 327.443 4.578 0 1 EJAF CC[C@@]1(CCCCCCC(=O)O)c2ccc(F)cc2C[C@@H]2CCCN21 963093546 CCMNLPCYEHRZBJ-GHTZIAJQSA-N 347.474 4.877 0 1 EJAF C[C@@H](N=c1nc[nH]c2oc(-c3ccc(F)cc3)cc12)c1ccccc1 1772636544 CDUUXVPPCXBULV-CYBMUJFWSA-N 333.366 4.624 0 1 EJAF CC(=CC(=O)O)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)O)=CCC[C@@H]21 2356585883 FMWSHZRIJXQMOO-BGRCLHOASA-N 334.456 4.661 0 1 EJAF CSc1ccc([C@@H](O)c2nc(-c3ccccc3Cl)c[nH]2)cc1 61902211 OAERQAKZLMDDSQ-MRXNPFEDSA-N 330.840 4.534 0 3 EJAF O=c1c2ccccc2nc(/C=C/c2ccccc2)n1Cc1ccccc1 3900153 IZQCJYDBOLXUJA-FOCLMDBBSA-N 338.410 4.615 0 1 EJAF O=C1C[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H]1Cc1ccccc1 5002464 ZHMWAECVOGMYGO-GPXNEJASSA-N 341.454 4.890 0 1 EJAF CCSC1=N/C(=C\c2ccccc2O)C(Nc2ccc(C)cc2)=N1 5581672 ODZNYNIONCCVMA-VBKFSLOCSA-N 337.448 4.675 0 1 EJAF FC(F)(F)c1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1 29044475 BPNAZBBPOPSBMO-UHFFFAOYSA-N 349.400 4.883 0 1 EJAF CCC(=O)[C@@H](CC/C(=C/CCc1ccc2c(c1)OCO2)CC)C(C)=O 34075035 YIVXSCJGRTYXIN-ULUBDBHXSA-N 344.451 4.649 0 1 EJAF COc1ccccc1[C@H]1CNc2cc(C(F)(F)F)ccc2S1 40425076 HXHXUZKALDMLGO-OAHLLOKOSA-N 325.355 4.973 0 1 EJAF CC1(C)CCc2c(ccc3oc(-c4cccnc4)c(CCCO)c23)O1 43010598 UMIDGISHXMJDFJ-UHFFFAOYSA-N 337.419 4.523 0 1 EJAF Clc1cc(-c2c[nH]c3ncccc23)cc(NCc2ccccc2)n1 63298103 XFWUTMHVDGPWLH-UHFFFAOYSA-N 334.810 4.890 0 1 EJAF CCCc1ccc(Oc2cc([C@@H](O)CC)cc(OC)c2O)c(OC)c1 95639168 MLNUAYKOTJMMJG-HNNXBMFYSA-N 346.423 4.598 0 1 EJAF in-vitro Cc1cccc2cc3c(nc12)SC(Nc1cccc(F)c1)=NN=C3 98083622 AKRZOTCOZISSAY-UHFFFAOYSA-N 336.395 4.590 0 1 EJAF CC(C)[C@H]1CCc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586990973 PFVRCCFGEQPGNU-ZDUSSCGKSA-N 343.426 4.913 0 1 EJAF CC(=O)c1ccc(-c2cc(-c3nc4ccc(O)cc4[nH]3)ccc2F)cc1 587139771 VTUFGCUZXWLLDC-UHFFFAOYSA-N 346.361 4.944 0 1 EJAF CCc1ccc(CC(C)(C)[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587405379 LAMQTCUQANHJNU-FQEVSTJZSA-N 337.463 4.742 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1ccc(SC(C)C)cc1)[C@@H](C2)C3=O 587449556 PFTSSPIMYIIZJX-OXJNMPFZSA-N 340.444 4.684 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1sc4ccccc4c1C)[C@@H](C2)C3=O 587452935 OHRDFWDBFQDTOQ-IFXJQAMLSA-N 336.412 4.707 0 1 EJAF C[C@@]1(c2oc3ccccc3c2N)CC(=O)c2ccc3c(c2O1)CCCC3 587507335 BZHDFKQSMXMSCH-QFIPXVFZSA-N 347.414 4.774 0 1 EJAF Nc1ccc([C@@]2(C3CCC3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587511112 NIHRAPLPMNRUGJ-QHCPKHFHSA-N 347.458 4.808 0 1 EJAF CC[C@]1(CC(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599671 HIDZRZASCVGNBS-FXAWDEMLSA-N 326.392 4.549 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@H]2C(C)(C)C)N1 587822490 KXZUAGZFBMJNEP-PHEKWQANSA-N 340.280 4.774 0 1 EJAF O=C(c1cccc(C(F)(F)F)c1)n1nc2cc1Oc1ccc(F)cc1-2 587874307 UIJIBADJWGOCSS-UHFFFAOYSA-N 348.255 4.502 0 1 EJAF Cc1cc2c([nH]1)CC(C)(C)C[C@]21c2ccc(F)cc2C[C@H]2CCCN21 963093488 AARNMNYIZRPFBV-VGSWGCGISA-N 338.470 4.699 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1ccc(C2(C)COC2)cc1 963222559 BNIPQNFJWMEGGW-JTSKRJEESA-N 335.491 4.721 0 1 EJAF Cc1ccc(-c2cnc3[nH]c(CCc4ccc(F)cc4)nc3c2)s1 1857618426 BYIFLQHDLXPIIG-UHFFFAOYSA-N 337.423 4.919 0 1 EJAF CC(C)NC(=O)c1c(-c2ccccc2Cl)noc1-c1ccsc1 774827 WWAJJQXAYZPGRC-UHFFFAOYSA-N 346.839 4.862 0 1 EJAF O[C@@H]1CCCc2nc3ccccc3c(NCc3ccccc3Cl)c21 14946487 XFWKEFHMUGMJLM-GOSISDBHSA-N 338.838 4.870 0 1 EJAF C[C@]12CC[C@@H]3[C@H](CC=C4C=C(C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2C#N 28004511 DWZPHDYKVGFQNC-LRXQYKGQSA-N 325.452 4.710 0 1 EJAF CC(=O)Oc1ccc([C@@H](OC(=O)c2ccccc2)c2ccccc2)cc1 40876793 YHKOLRXHYGNPKH-NRFANRHFSA-N 346.382 4.558 0 1 EJAF CC/C(=C\c1cc(OC)cc(OC)c1)c1ccc(OC)c(OC)c1 40897205 SRWVTGHUQSILFT-OQLLNIDSSA-N 328.408 4.672 0 1 EJAF Cc1onc(-c2ccccc2)c1-c1nc(N[C@@H]2CCC[C@@H](C)C2)no1 45194302 KFVNHEMIFGDWGF-IUODEOHRSA-N 338.411 4.691 0 1 EJAF Cc1cnc(-c2cnc(NC3CCCC3)nc2-c2ccccc2F)o1 82175049 FBVBJTKLCXFLBU-UHFFFAOYSA-N 338.386 4.601 0 1 EJAF Clc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1 96173940 VNYLGAVTAVIYLC-UHFFFAOYSA-N 345.793 4.707 0 1 EJAF CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)c2cc(Cl)c(N)c(Cl)c2)C1 101099848 XLNHYIWMMCYKBW-DIFFPNOSSA-N 341.282 4.616 0 1 EJAF CC[C@@H]1CC[C@H]1N1C(=O)CS[C@@H]1c1c(Cl)cccc1Cl 169290330 RUZVVZMPHISXOX-DDHOLCJHSA-N 330.280 4.756 0 1 EJAF Clc1[nH]c2ccccc2c1-c1nc2ccc(Br)nc2[nH]1 587088010 RJMNZRBQOYXKQQ-UHFFFAOYSA-N 347.603 4.522 0 1 EJAF FC(F)(F)c1ccc2ncc(-c3nc4ccnc(Cl)c4[nH]3)cc2c1 587112284 LJJGATAIRYIAAT-UHFFFAOYSA-N 348.715 4.845 0 1 EJAF Brc1cc2c(s1)CCc1c-2nc2cccc3c2c1CC3 587360865 QMPGMKPGOVEQNM-UHFFFAOYSA-N 342.261 4.923 0 1 EJAF CCc1ccc(-n2cccc2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587391260 QVJPPQZIAMOVIP-OAQYLSRUSA-N 346.430 4.637 0 1 EJAF COc1ccc(C)cc1C(=O)CCc1nc2cc(Cl)cc(C)c2[nH]1 587787145 KHRPJNOYIBTNGR-UHFFFAOYSA-N 342.826 4.657 0 1 EJAF COc1ccc(Br)c2cc(-c3ccc4c(c3)OCO4)oc12 1772574849 ATOFUWAONXKGNW-UHFFFAOYSA-N 347.164 4.600 0 1 EJAF CCCCCC(=O)CC[C@H]1CCC(=O)[C@H]1CC=CCCCC(=O)O 2356671140 PCNTYYZBVYGRNZ-WMZOPIPTSA-N 336.472 4.713 0 1 EJAF CCC(=O)[C@H]1[C@@H](c2ccc3cc(CC)ccc3c2)C[C@@H]2CC[C@H]1N2C 13862676 QOVJLYZOGHRTLX-GNXKAVGDSA-N 335.491 4.948 0 1 EJAF COc1cc(NCCCCCCNC2CCC2)c2nccc(C)c2c1 28101683 GUBGJJWBUFNOGP-UHFFFAOYSA-N 341.499 4.666 0 1 EJAF CSc1ccc(/C=C(/Cc2ccc(SC)cc2)[N+](=O)[O-])cc1 66066270 WYCJIBLQWAWCSH-PTNGSMBKSA-N 331.462 4.991 0 1 EJAF CN(c1cc(Oc2cccc3cccnc23)ncn1)C1CCCCC1 82067855 IOJOXHKAGIPDOH-UHFFFAOYSA-N 334.423 4.586 0 1 EJAF C[C@H]1CC[C@H](NC(=O)c2cc3c(Cl)cc(Cl)cc3[nH]2)CC1 103285471 ZMEXZWHYAFXSLS-JGZJWPJOSA-N 325.239 4.783 0 1 EJAF CSc1ccc2nc(-c3c[nH]cc3-c3scnc3C)[nH]c2c1 587027321 AWUXKDBEBARIMJ-UHFFFAOYSA-N 326.450 4.712 0 1 EJAF Fc1ccc2nc([C@@H]3Cc4ccccc4S3)[nH]c2c1Br 587041481 CHTHLSQKESFAIR-LBPRGKRZSA-N 349.228 4.854 0 1 EJAF FC(F)(F)c1cnc2[nH]c(-c3cc4ccccc4c(Cl)n3)nc2c1 587085920 OEKJKYMWYLCBBA-UHFFFAOYSA-N 348.715 4.845 0 1 EJAF CC(C)(C)c1ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2n1 587149734 AMGYYXAQVWOEEZ-VXGBXAGGSA-N 327.378 4.805 0 1 EJAF CCCOc1cccc(Cc2nc3cc(OC)c(Cl)cc3[nH]2)c1 587568841 NVZSJJGBCGBRES-UHFFFAOYSA-N 330.815 4.605 0 1 EJAF C[C@@H]1CC(C)(C)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587604717 VMUNEFILSHXKIF-JRQSSSKMSA-N 338.403 4.549 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCCC2(C)C)N1 587822704 MCLKTZLENHHGMU-APPDUMDISA-N 340.280 4.918 0 1 EJAF CC(C)(O)[C@]1(c2ccccc2)NCCc2cc(-c3ccccc3)ccc21 962669266 POBPSYZTFMRHJJ-XMMPIXPASA-N 343.470 4.514 0 1 EJAF CC1(C)[C@H]2CC[C@@]1(C)[C@@]1(NCCc3cccc(-c4ccccc4)c31)C2=O 962671077 WFCDNNKGEISDQR-IEXUWNMDSA-N 345.486 4.720 0 1 EJAF Fc1ccc([C@@]2(C3CC3)c3ccc(F)cc3C[C@@H]3CCCN32)c(F)c1 963096231 DAEYVGSIIWQYTQ-LAUBAEHRSA-N 343.392 4.778 0 1 EJAF O=C1OC[C@H](Cc2ccccc2)[C@H]1Cc1cc(Cl)cc(Cl)c1 1772651258 YZFFFEKYVLASAA-WMLDXEAASA-N 335.230 4.568 0 1 EJAF CCOC(=O)C=C1CC[C@@H]2[C@](O)(CC[C@H]3C(C)(C)CCC[C@@]32C)C1 2356845750 OGZWWKHOWAJYEN-USNOLKROSA-N 334.500 4.634 0 1 EJAF COc1c(C(C)C)cc2c(c1O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2 13480859 JSYXVZUBVBFHGI-GQWLDOHISA-N 346.467 4.619 0 1 EJAF NC1=Nc2cc(CNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12 13490262 FQMOIKSZIFANPU-SJLPKXTDSA-N 339.870 4.516 0 1 EJAF CCc1c(OC)oc(CCCCCCCCCC(C)=O)c(C)c1=O 14592945 FJEZQDOKVYOCMT-UHFFFAOYSA-N 336.472 4.772 0 1 EJAF biogenic COc1c2c(cc3oc(-c4ccc(O)cc4O)cc13)OC(C)(C)C=C2 14613181 LROKNLVNTRTDCU-UHFFFAOYSA-N 338.359 4.704 0 1 EJAF biogenic CN1CCC2(CC1)CN(c1cccc(C(F)(F)F)c1)c1ccccc12 28094795 KXNZXNADSSBOHE-UHFFFAOYSA-N 346.396 4.821 0 1 EJAF C[C@H]1C=C(c2c[nH]c(-c3ccc(F)cc3)c2-c2ccncc2)CCN1 33997265 KIQAIDFZGPRAPJ-AWEZNQCLSA-N 333.410 4.648 0 1 EJAF Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc(C(F)(F)F)cc1 42878147 UBHRYVVGJVAFCU-GHXNOFRVSA-N 337.322 4.740 0 1 EJAF Oc1cc2c(cc1Cl)CCN[C@H]2Cc1ccc(Cl)cc1Cl 45287208 HKWOECRMWQIAFQ-HNNXBMFYSA-N 342.653 4.782 0 1 EJAF O=C(c1ccccc1)c1cc2cc(-c3ccccc3)ccc2oc1=O 45353240 FZFLOKDXIVLILF-UHFFFAOYSA-N 326.351 4.691 0 1 EJAF c1ccc(CN2[C@H]3CC[C@@H]2CC(Nc2cccc4cnccc24)C3)cc1 169694067 ZDUOPDTYYHIXSY-SEJPIABJSA-N 343.474 4.842 0 1 EJAF CCCN1N=C2/C(=C/c3ccccc3)COC[C@@H]2[C@H]1c1ccccc1 253733783 ZMNLNGSYAMPJST-YAQOUWLDSA-N 332.447 4.539 0 1 EJAF CN1CCCN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1 584655766 UOORKYNXIMCPRQ-UHFFFAOYSA-N 348.412 4.510 0 1 EJAF CC(C)C[C@@H]1Cc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586990209 JXFGUJFYSUZXGX-ZDUSSCGKSA-N 343.426 4.913 0 1 EJAF COc1ncccc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587105543 CXTMICWNQZBVKB-UHFFFAOYSA-N 338.366 4.517 0 1 EJAF Cc1nc2ccccc2nc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587528011 WEGMMGPYOXCVJR-HXUWFJFHSA-N 344.414 4.524 0 1 EJAF CC(C)[C@@H]1CC[C@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587603783 PNWNELOZNYMHAP-CFCCAZDESA-N 338.403 4.549 0 1 EJAF O=C(Nc1cccnc1)c1c(-c2ccccc2)[nH]c2cccc(F)c12 587635236 INQLWKSWDFINGC-UHFFFAOYSA-N 331.350 4.621 0 1 EJAF COc1cccc([C@@H](C)Cc2nc3c(Cl)cnc(Cl)c3[nH]2)c1 587930552 JRBPHVZMXMANCK-VIFPVBQESA-N 336.222 4.620 0 1 EJAF CCCCOc1snc2cc(-c3ccc(OC)c(OC)c3)cnc12 653779509 GBOAEGAXXFQQDL-UHFFFAOYSA-N 344.436 4.554 0 1 EJAF Fc1cccc2c1[C@@H](c1cc3cc(Cl)cnc3o1)N1CCC[C@@H]1C2 963096194 MLHFVZZFJGEDGD-RDTXWAMCSA-N 342.801 4.730 0 1 EJAF Cc1cc(-c2cc(C(F)F)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1 1772634693 RKBMAROJKLHAMI-IBGZPJMESA-N 349.425 4.532 0 1 EJAF Cc1ccc2[nH]cc(CCNCc3ccc(-c4ccc(O)cc4)o3)c2c1 1857540764 ITDSKRBULWCGTL-UHFFFAOYSA-N 346.430 4.774 0 1 EJAF c1ccc(Oc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1 13559969 UXZWCMZNERUUGD-UHFFFAOYSA-N 338.370 4.737 0 1 EJAF CCCN(CCc1cccs1)[C@@H]1CCc2ccc(OC)cc2C1 13759804 OWXFTDUHWKXJTL-GOSISDBHSA-N 329.509 4.569 0 1 EJAF CC(C)Cn1c(CCc2ccccc2)nc2c(N)nc3ccccc3c21 28522178 VDZVNBSAIFKBIH-UHFFFAOYSA-N 344.462 4.608 0 1 EJAF CCC(=O)Nc1nc(-c2ccc(C)cc2)cc(-c2ccc(C)cc2)n1 66102563 KTKKLKGAWBLYHA-UHFFFAOYSA-N 331.419 4.776 0 1 EJAF O=C1NC[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(Cl)c1 96929862 KVVQAOOISUGMSL-SWLSCSKDSA-N 340.637 4.644 0 1 EJAF Clc1cc2nc(CCc3cc4ccccc4o3)[nH]c2nc1Cl 586904308 UPTJDTVHBYBRKV-UHFFFAOYSA-N 332.190 4.796 0 1 EJAF CCc1oc2ccccc2c1-c1nc2cc(-n3cccn3)c(F)cc2[nH]1 586904659 XSVLNNFVSKUQCS-UHFFFAOYSA-N 346.365 4.863 0 1 EJAF C[C@H](SCc1ccccc1)c1nc2cc3c(cc2[nH]1)OCCCO3 586963026 WTKYDXUJXPCZAS-ZDUSSCGKSA-N 340.448 4.719 0 1 EJAF Fc1cc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c2c(F)c1F 587022284 XLLYQAZMISZUQV-UHFFFAOYSA-N 345.349 4.695 0 1 EJAF COC1(Cc2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)CCC1 587099483 KSBDXZDUZDZGRZ-UHFFFAOYSA-N 343.426 4.866 0 1 EJAF C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(Cl)ncc2[nH]1 587111888 BPQZIUHHHZRBFO-VIFPVBQESA-N 339.748 4.976 0 1 EJAF Cc1cc(F)c2[nH]c([C@@H](C(C)C)N(C)C(=O)OC(C)(C)C)nc2c1 587197761 MWJTVVXQTWYLJM-OAHLLOKOSA-N 335.423 4.574 0 1 EJAF Nc1ccc(N2CCCCC2)cc1-c1cc2c3c(cccc3n1)CC2 587212337 NNYSQAUEFWPPEI-UHFFFAOYSA-N 329.447 4.573 0 1 EJAF CCCCc1ccc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587445831 OKSKPOBLPKAQCW-XMSQKQJNSA-N 336.431 4.701 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1c[nH]c3ccccc13)CC2=O 587483630 NEOAWRYPTNOQJJ-NRFANRHFSA-N 335.403 4.707 0 1 EJAF CN(C)Cc1c(-c2ccc(Br)cc2)[nH]c2cccc(F)c12 587632580 KRSZZBGLVLBIHQ-UHFFFAOYSA-N 347.231 4.798 0 1 EJAF CCOc1ccccc1-c1cccc(-c2nc3c(C)nccc3[nH]2)c1 587780727 ZSAYQRFUMGJFCP-UHFFFAOYSA-N 329.403 4.999 0 1 EJAF Cc1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587817930 FPQRWZKDMSEGOP-BBATYDOGSA-N 348.259 4.829 0 1 EJAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(Cl)c(OC)c1 587869909 UHECHPRVIVKCSW-UHFFFAOYSA-N 346.789 4.739 0 1 EJAF COc1ccc([C@@H](c2ccccc2)c2nc3ccc(OC)cc3[nH]2)cc1 587935146 GQOHDIFUCTXEBV-OAQYLSRUSA-N 344.414 4.760 0 1 EJAF COc1cccc2cc3c(nc12)[C@@]1(CC[C@@H](c2ccccc2)C1)NCC3 963057223 MVNJUHBEYDZJPN-XXBNENTESA-N 344.458 4.552 0 1 EJAF CC(C)(C)O[C@@H]1C[C@]2(c3ccc(F)cc3C[C@@H]3CCCN32)C1(C)C 963095080 CFZIEHDUEIKXHJ-CDXJDZJCSA-N 331.475 4.655 0 1 EJAF CC[C@H](C)[C@H](O)c1[nH]c2cc(C)c(C(=O)O)cc2c1-c1ccccc1 1772585393 BJLIZIVKQGTORX-YUNKPMOVSA-N 337.419 4.921 0 1 EJAF O=P(O)(O)[C@@H](Nc1cccc(-c2ccccc2)c1)c1ccccc1 1857770897 OAICHXGQZLTXBH-LJQANCHMSA-N 339.331 4.642 0 1 EJAF CC(C)N1CC[C@](C)(C(=O)Nc2ccccc2Oc2ccccc2)C1 61904362 VHPJEHLEMDWPQJ-NRFANRHFSA-N 338.451 4.538 0 3 EJAF O=C(Nc1oc(-c2ccccc2)nc1-c1ccccc1)c1ccncc1 35275058 VDGGFCQNTHJGNH-UHFFFAOYSA-N 341.370 4.656 0 1 EJAF CCCCc1cc(NCc2ccncc2)nc(Nc2ccc(C)cc2)n1 45195041 NMDOYSIYPZHLBS-UHFFFAOYSA-N 347.466 4.878 0 1 EJAF C[C@@H]1S[C@H](c2c(Cl)cccc2Cl)N(c2ccccn2)C1=O 45495539 XTAVLRWOPAIEDI-BJOHPYRUSA-N 339.247 4.556 0 1 EJAF C/C(=C\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1)CCC(=O)O 85589201 NECINJBBPZOJSN-QARGNGGGSA-N 332.440 4.684 0 1 EJAF endogenous,in-man CC(C)C[C@H](C)c1sccc1NC(=O)c1cn(C)nc1C(F)F 103197702 JCYNGFDVYKLMRZ-JTQLQIEISA-N 341.427 4.821 0 1 EJAF CC[C@@H]1OCCC[C@@H]1c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 586909865 FVPGAMMVVCBNTC-CABZTGNLSA-N 332.753 4.908 0 1 EJAF Cc1cc2c(Br)ccc(-c3nc4c(C)ccnc4[nH]3)c2o1 587002607 BRZGPCQCQJXMNS-UHFFFAOYSA-N 342.196 4.750 0 1 EJAF CC(C)Oc1ccc2nc(Cc3csc(-c4ccco4)n3)[nH]c2c1 587018020 TZTVATNCPSDMDF-UHFFFAOYSA-N 339.420 4.657 0 1 EJAF Fc1ccc2nc(COc3ccccc3C3SCCS3)[nH]c2c1 587041997 RGEKFNYNVDWQAM-UHFFFAOYSA-N 346.452 4.760 0 1 EJAF CC(C)(C)c1cccc2[nH]c(-c3ccc(F)c(Br)n3)nc12 587155751 QUXWODIFZHKKKD-UHFFFAOYSA-N 348.219 4.824 0 1 EJAF CSc1ccc2nc(-c3cccnc3NCc3ccccc3)[nH]c2c1 587229895 LEZSKPPOSPYTRG-UHFFFAOYSA-N 346.459 4.959 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)CC1(CC(c3ccc(Cl)cc3)C1)O2 587379131 GAVKKDFWDDRLAI-UHFFFAOYSA-N 327.811 4.512 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OCCC(C)C)cc1)O2 587402495 YLTBRWFZEXVPIK-FQEVSTJZSA-N 339.435 4.709 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc(Cl)cc(C)c1O)CC2=O 587462867 RVQYSGYKZHGKFA-KRWDZBQOSA-N 346.810 4.719 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1csc(C(C)C)n1)CC2=O 587493435 HHZQXYOKIWHIEZ-MRXNPFEDSA-N 331.437 4.631 0 1 EJAF CC[C@]1(c2ccnc(Cl)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587502385 VHVAKFDCQKYKBX-HXUWFJFHSA-N 341.838 4.885 0 1 EJAF O=C1C[C@H](c2cccc3ncsc23)Oc2c1ccc1c2CCCC1 587539318 VLCJMHAGWROMBU-GOSISDBHSA-N 335.428 4.882 0 1 EJAF CC[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587813961 RHIHEZNLGWLALR-XIKOKIGWSA-N 348.259 4.776 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2C2(C[C@H](C)C[C@@H](C)C2)N1 587816791 DGTXMUMUSQCZCS-UTUOFQBUSA-N 340.280 4.774 0 1 EJAF COC(=O)c1cccc2nc([C@H](C)Oc3ccc4ccccc4c3)[nH]c12 587950904 GVYQFJKPQHELIX-ZDUSSCGKSA-N 346.386 4.643 0 1 EJAF CC[C@]1(Cc2nc3cc(C)c(C)cc3[nH]2)CC(=O)c2ccccc2C1 587962241 WIFXLBNZAGZETN-JOCHJYFZSA-N 332.447 4.948 0 1 EJAF COc1ccc(C/C=C/CCCCc2ccc(O)cc2)cc1OC 1857756132 WEUBYUXOOVDPJD-FNORWQNLSA-N 326.436 4.921 0 1 EJAF CC(C)=CCCC(=CCCC(=CCCc1ccoc1)C(=O)O)C(=O)O 2356549099 QZDPUYWKZQBXTJ-UHFFFAOYSA-N 346.423 4.761 0 1 EJAF C[C@](O)(c1ccc(F)c(F)c1)c1nc(/C=C/c2ccccc2)cs1 61904325 RCIDMWJDCLYZDG-XSBJJCPUSA-N 343.398 4.848 0 3 EJAF CCN1CCc2cccc([C@@H](c3cccc(Cl)c3)n3ccnc3)c21 13489542 QRTIJMRHANZUDX-HXUWFJFHSA-N 337.854 4.557 0 1 EJAF O=c1[nH]c2ccccc2cc1-c1csc(-c2ccccc2Cl)n1 14974760 YKDQZXUSCAQXEK-UHFFFAOYSA-N 338.819 4.972 0 1 EJAF O=C(CCCCCOc1ccccc1)c1ncc(-c2ccccn2)o1 14980064 CAMPTKPQABGEIA-UHFFFAOYSA-N 336.391 4.559 0 1 EJAF CC(C)n1c(-c2ccccc2Cl)nc(=O)c2cc(Cl)ccc21 27639944 OXHUNXWUIRISNF-UHFFFAOYSA-N 333.218 4.951 0 1 EJAF N=C(Nc1ccc2[nH]cc(C3=CN4CCC3CC4)c2c1)c1cccs1 34806396 FUAFPNIZHHLXSI-UHFFFAOYSA-N 348.475 4.733 0 1 EJAF Cc1ccc2c(c1C)CN(C(=O)N1CCCCC1)C[C@H]2c1ccccc1 40565094 KUGKOIMYNZUUIP-QFIPXVFZSA-N 348.490 4.857 0 1 EJAF COc1ccc(Cl)cc1-c1nc2ccc(Br)cc2o1 84731527 DRWOVHGAGVCLFI-UHFFFAOYSA-N 338.588 4.919 0 1 EJAF COc1ccc(Nc2ncnc3c2sc2cc(OC)ccc23)cc1 95597906 BRNIEYNJOFKZAF-UHFFFAOYSA-N 337.404 4.605 0 1 EJAF O=c1cc(-c2cccc(Oc3ccccc3)c2)oc2cc(O)ccc12 96914985 RKXLOXYBGAPRJG-UHFFFAOYSA-N 330.339 4.958 0 1 EJAF COc1c(C)c2c3c(c1O)[C@@H](C)CC[C@@H]3[C@@H](C)[C@@]21C=CC(C)(C)O1 140686782 SCJKUDFVLTYOSO-KNLKSIEXSA-N 328.452 4.900 0 1 EJAF Cc1ccc(-c2ccc(C[C@@]3(C)SC(=O)[C@H](C)C3=O)cc2)s1 169720257 WKHYKAJCGGSRGA-KZULUSFZSA-N 330.474 4.503 0 1 EJAF CCCCCN1CC[C@@]2(c3ccccc3)C[C@H]1Cc1ccc(O)cc12 299846517 BVWRZCDPLVBDLB-OFNKIYASSA-N 335.491 4.889 0 1 EJAF CC[C@H](Oc1ccccc1Cl)c1nc2cc(OC)c(F)cc2[nH]1 587061882 KRDHSBOWQNDDKT-AWEZNQCLSA-N 334.778 4.894 0 1 EJAF CC(C)(C)c1ccc2nc([C@H](CN)Cc3ccc(Cl)cc3)[nH]c2c1 587069329 IUTATFQXHSAJTQ-AWEZNQCLSA-N 341.886 4.799 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@@H](c1ccccn1)CC3 587107777 UJTIIFFJIBJCLI-MRXNPFEDSA-N 348.405 4.919 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CCc1ccc(Cl)cc1)O2 587379518 VHXKJSBKUVQWKH-LJQANCHMSA-N 329.827 4.587 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(SC(C)C)cc1)O2 587409968 OUUGNHPMGPXCEP-SFHVURJKSA-N 327.449 4.784 0 1 EJAF Cc1ccc([C@]2(c3ccco3)CC(=O)c3cc(C)cc(N)c3O2)c(C)c1 587411495 JZBMMRIZWSVGOR-QFIPXVFZSA-N 347.414 4.696 0 1 EJAF O=C1C[C@@H](c2ccc(F)c(F)c2F)Oc2c1ccc1c2CCCC1 587502480 FFLZUVIOBDMJNI-INIZCTEOSA-N 332.321 4.689 0 1 EJAF Cc1ccc2nc(C)c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)n2c1 587515766 QXYOZTGGTQDIOZ-IBGZPJMESA-N 346.430 4.536 0 1 EJAF CC(=O)c1cccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587526465 VKNWVMBJPVCUFS-QFIPXVFZSA-N 334.415 4.649 0 1 EJAF C[C@]1(CCc2ccsc2)CC(=O)c2ccc3c(c2O1)CCCC3 587536331 UQBYCOBMONSBNL-FQEVSTJZSA-N 326.461 4.984 0 1 EJAF CC1=C[C@]2(C[C@@H](C)C1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587818659 SCJCLHLARGZBPN-NVGCLXPQSA-N 338.264 4.694 0 1 EJAF CO[C@@H](C)COC1CCC(c2nc3ccc(C(C)(C)C)cc3[nH]2)CC1 587952013 LFOBJBWHWVHXLN-UQPPLGOBSA-N 344.499 4.938 0 1 EJAF CC[C@]1(c2ccc(F)cn2)NCCc2cc(-c3ccccc3)ccc21 962662992 DGUPAIZZGLEGDD-QFIPXVFZSA-N 332.422 4.687 0 1 EJAF CC(C)=CCCC(C)=CCc1c(O)c2c(C=O)cccc2oc1=O 2356381819 ASBKVAWLDVJWDU-UHFFFAOYSA-N 326.392 4.546 0 1 EJAF CC(=CC=Cc1[nH]ccc1Cl)c1cc2c(c(=O)o1)C(C)(C)[C@H](C)O2 2356496033 BWWOPVHQIVCIES-LBPRGKRZSA-N 345.826 4.797 0 1 EJAF Cc1noc(C)c1-c1ccc2ncnc(N[C@@H](C)c3ccco3)c2c1 13828609 RPNGDYZFSXTIPK-NSHDSACASA-N 334.379 4.668 0 3 EJAF CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(COC(=O)c2ccco2)CC1 15248527 SMHIKDBMNREKKM-XLIONFOSSA-N 332.440 4.660 0 1 EJAF biogenic COc1ccc2c(c1)[C@@]13CCC[C@H](C)[C@H]1[C@@H](C2)N(CC1CCC1)CC3 26668180 GDIVDOPLJBKGPO-YYLLSARXSA-N 339.523 4.800 0 1 EJAF Cc1ccc2c(N3CCCN(C)CC3)nc(-c3ccccc3C)cc2c1 27520628 HKMUAGVSSRIMJT-UHFFFAOYSA-N 345.490 4.661 0 1 EJAF C[C@@H]1CC[C@@H]2C(C)(C)[C@H]3C[C@@]12CC[C@@]3(C)OC(=O)Cc1cccnc1 39028530 ABHKGUVAJPJXRQ-BTOULBCGSA-N 341.495 4.798 0 1 EJAF CCCC(=O)Nc1nc(-c2ccsc2)cc(-c2ccsc2)n1 66102646 NZYDYXKPYLFEMZ-UHFFFAOYSA-N 329.450 4.672 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](C)c1ccc(Cl)cc1)O2 587379409 UOYBGJQUUQPFHZ-HXPMCKFVSA-N 329.827 4.758 0 1 EJAF CCOc1ccccc1-c1cccc(-c2nc3c(C)ccnc3[nH]2)c1 587780623 WFANVOMOFLFZMO-UHFFFAOYSA-N 329.403 4.999 0 1 EJAF CCOc1cc(-c2cccc(F)c2)nn1Cc1ccc(Cl)cc1 587871196 PZABMRBPYIHLBZ-UHFFFAOYSA-N 330.790 4.790 0 1 EJAF Cc1ccc(-c2csc(-c3cn(C4CCCC4)[nH]c3=N)n2)cc1C 587920338 HXSVSLNNKBVWOW-UHFFFAOYSA-N 338.480 4.818 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2cc(Cl)c(Cl)nc2[nH]1 587929442 JUGZTBFBPWAEHP-DYZYQPBXSA-N 348.233 4.719 0 1 EJAF Cc1cc(OCc2cn(Cc3ccc(Cl)cc3)nn2)ccc1Cl 653795393 XSLJAFVVGNCVBY-UHFFFAOYSA-N 348.233 4.521 0 1 EJAF O=C(Nc1ccc2sc(-c3ccccc3)nc2c1)c1nccs1 1772655252 PECLIKQVZFZCEP-UHFFFAOYSA-N 337.429 4.672 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2c1cc[nH]n1 1857622604 XUSSDKMAUSOQSK-RPRDNOHOSA-N 340.511 4.817 0 1 EJAF O=C(O)c1ccc2ccc(C(=O)c3ccc(C(F)(F)F)cc3)c-2cc1 1857767898 AIHVJYFGVPIWAT-UHFFFAOYSA-N 344.288 4.739 0 1 EJAF CO[C@@H]1OC[C@@]2(C)CCC[C@@]13c1cc(O)c(C(C)C)cc1CC[C@H]23 2356528172 UBQQOJDZHPQINO-NCYKPQTJSA-N 330.468 4.509 0 1 EJAF COC(C)(C)C1=CC2=CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1 2356613471 MZMJUKPZHIBDHW-HRQSHJORSA-N 332.484 4.975 0 1 EJAF CC=C(C)C(=O)O[C@H]1C=C(C(=O)O)CCC=C(C)CCCC1(C)C 2356719139 PBTOAGVJOXIDDW-KRWDZBQOSA-N 334.456 4.812 0 1 EJAF CCOc1cccc2sc(NC(=O)c3ccc(Cl)s3)nc12 179103 MFUSIJSKXKLPBB-UHFFFAOYSA-N 338.841 4.662 0 1 EJAF CCCCc1nc(NCc2cccc(OC)c2)c2sccc2n1 13781388 JOBOBCNFNZJHJL-UHFFFAOYSA-N 327.453 4.655 0 1 EJAF COc1ccccc1CC(=O)C[C@@H](Cc1ccc2ccccc2c1)OC 40420907 XMDCAZFXLYZYJI-JOCHJYFZSA-N 348.442 4.608 0 1 EJAF CCN(CC)C(=O)c1c(O)cccc1CCc1ccc2ccccc2c1 95588492 LCCYDSGWQDNLIJ-UHFFFAOYSA-N 347.458 4.813 0 1 EJAF CN1[C@H]2CC[C@H]1CC(=CCOC(c1ccccc1)c1ccccc1)C2 100897341 FDHDGKBELYFWPD-VXKWHMMOSA-N 333.475 4.976 0 1 EJAF Fc1ccc([C@@H]2C=C(c3cccnc3)Nc3nc4ccccc4n32)cc1 103988890 QPMWOMJHCKFPQN-FQEVSTJZSA-N 342.377 4.626 0 1 EJAF O[C@H](Cc1ccccc1)c1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 164787875 UGYYBGRNRIJRMV-HXUWFJFHSA-N 332.378 4.645 0 1 EJAF C[C@@H]1[C@@H](c2ccc3c(c2)OCO3)C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1C 238788879 TVNNKYFSPAYFHJ-AZQPONJRSA-N 338.403 4.687 0 1 EJAF CCC1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1 474603549 CPLIZTLWUGAREA-UHFFFAOYSA-N 332.831 4.812 0 1 EJAF Cc1c(CC(=O)C2CC2)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587099464 JWDMHFYHCLZGBJ-UHFFFAOYSA-N 341.410 4.585 0 1 EJAF CC(C)(C)c1cccc2[nH]c(-c3cccc(OCC(F)F)n3)nc12 587121888 ACLWMBFOLYPMCX-UHFFFAOYSA-N 331.366 4.566 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2cc(Cl)ccc2CC1(C)C 587379328 HXMJVMMBWDYDAP-HXUWFJFHSA-N 341.838 4.674 0 1 EJAF COc1cc2c3c(c1)O[C@@](c1ccccc1F)(C(C)(C)C)[C@@H](C2)C3=O 587426167 MEGIJEASASZFJP-YCRPNKLZSA-N 340.394 4.523 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](C)S[C@@H](CC)[C@@H]1C 587495590 PCRCKFYSLILGDG-GEOOHELPSA-N 348.508 4.989 0 1 EJAF Cc1cccc2c1OCC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587535622 MEKMSTZCVJTGER-JOCHJYFZSA-N 334.415 4.517 0 1 EJAF C[C@@H]1C[C@@H]1c1ncc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1 587535963 QKBIVXPBTOBZGX-XQAQDONZSA-N 339.460 4.852 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCC(F)(F)CC2)N1 587717663 GLKXAKRJBLZXML-SECBINFHSA-N 348.206 4.527 0 1 EJAF COc1cccc(OCc2ccc(-c3nc4c(C)cncc4[nH]3)cc2)c1 587782911 ZZVGFVLPYJACJG-UHFFFAOYSA-N 345.402 4.521 0 1 EJAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2cc(Cl)cc(F)c2[nH]1 587927451 QVTVIJRWQNMLGR-LBPRGKRZSA-N 348.805 4.915 0 1 EJAF Clc1ncc(Br)c2nc(CC3CCCCCC3)[nH]c12 587961811 XPVNZMRIUQKILY-UHFFFAOYSA-N 342.668 4.887 0 1 EJAF CNc1ccc(-c2cc(N[C@@H]3CCCc4ccccc43)nc(C)n2)cc1 653666585 LVHNEFCOADZHFA-HXUWFJFHSA-N 344.462 4.983 0 1 EJAF Brc1ccc2c(c1)[C@@H](C1=CC=CC=CC1)NC1(CC1)C2 961611994 DXLXFMZBVHZUPJ-QGZVFWFLSA-N 328.253 4.611 0 1 EJAF C=CC(C)=CC[C@@H]1C(CO)=C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@@]12C 2356595659 PBJLZMRCFXSVIM-DYQZNNLLSA-N 346.511 4.822 0 1 EJAF COc1c(O)c2c(c3c(=O)occc13)CC[C@@H]1C(C)(C)CCC[C@@]21C 13483194 STZUUHIHHBZZPI-SPLOXXLWSA-N 342.435 4.537 0 1 EJAF biogenic CC(C)Cc1cn(-c2ncc(C(=O)O)s2)c2cc(Cl)ccc12 29045022 HWGCVXAQIKZTTR-UHFFFAOYSA-N 334.828 4.637 0 1 EJAF CCC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(C3CCCCC3)cc1)N2 36270931 GNESLQYXMBLEBJ-XWSHUIEDSA-N 325.496 4.938 0 1 EJAF CN(C)c1ccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)cc2)cc1 96285797 CNUSRHJIJAKJHL-UHFFFAOYSA-N 348.402 4.503 0 1 EJAF c1ccc2c(c1)[C@@H]1CC(c3ccoc3)(c3ccoc3)[C@@H]2c2cccc[n+]21 100722051 PRRZGMSIGMHVJD-VXKWHMMOSA-N 340.402 4.585 0 1 EJAF O=C(CCCCCCc1ccccc1)c1ncc(CCCCCO)o1 103239580 KTNMQSKDYKGHIF-UHFFFAOYSA-N 343.467 4.756 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2c1ncc[nH]1 118922600 KSFRRPAHIDJCHM-WZYQIZRJSA-N 340.511 4.817 0 1 EJAF O=c1cc(O)cc(CCCCCCCCCCCCCCCO)o1 263614790 UWPPNOFBMOEQQX-UHFFFAOYSA-N 338.488 4.952 0 1 EJAF in-vitro O=C1c2ccccc2-c2cc(/C=C/c3ccco3)nc3ccc(O)c1c23 586990024 CGOJGVGAKSNRCR-BQYQJAHWSA-N 339.350 4.915 0 1 EJAF Cc1ccc2c3c(cc(CN4CCCCC4)nc13)-c1ccccc1C2=O 587095999 AYDJEMLTLXVVOE-UHFFFAOYSA-N 342.442 4.741 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1ccccc1C)O2 587406656 TXXRDPYVHVJXBC-HSZRJFAPSA-N 343.426 4.795 0 1 EJAF O=C1C[C@@]2(CSCc3ccccc32)Oc2c1ccc1c2CCCC1 587537726 JURVETNSNNLZII-NRFANRHFSA-N 336.456 4.673 0 1 EJAF CCc1sc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1C 587876899 WLNAZJWMXIRMGL-UHFFFAOYSA-N 328.368 4.416 0 1 EJAF O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc4cc(Cl)cc(Cl)c4[nH]1)(C3)C2 587969321 MAFTYXCPGIMAGM-JIIRDLKHSA-N 335.234 4.517 0 1 EJAF Nc1c(-c2nc3ccccc3s2)cc(O)n1-c1ccc(Cl)cc1 958064424 WRPCPFVYRKLFAY-UHFFFAOYSA-N 341.823 4.695 0 1 EJAF CN(C)c1ccc(-c2csc([C@@H](O)c3cccc(Cl)c3)n2)cc1 61907704 CRCKMXHBIFYMHL-KRWDZBQOSA-N 344.867 4.611 0 3 EJAF COc1ccc2c(c1)nc(Nc1c(C)cccc1Cl)c1cncn12 13582027 UHBABRFZYVCSQV-UHFFFAOYSA-N 338.798 4.597 0 1 EJAF CC1(C)CCC(C)(C)c2cc([C@@H](O)c3ccc(C(=O)O)cc3)ccc21 13743070 OEAKCSZJSNLAER-IBGZPJMESA-N 338.447 4.816 0 1 EJAF Cc1nc(N2CCCCC2)c2[nH]c(-c3cc4ccccc4o3)cc2n1 13834985 NOHKZEPELAASTA-UHFFFAOYSA-N 332.407 4.670 0 1 EJAF O[C@@H]1CCCc2nc3ccccc3c(NCc3ccc(Cl)cc3)c21 14946491 HEKGBDCRHYILPL-GOSISDBHSA-N 338.838 4.870 0 1 EJAF COc1cc(OC)c2c(C)[n+](-c3cccc4ccccc34)c(C)cc2c1 34849765 RJGYGEZZFJHNTL-UHFFFAOYSA-N 344.434 4.904 0 1 EJAF c1ccc(OCCNc2ccc(-c3nc4ccccc4o3)cc2)cc1 45371571 KQBFEVPGKSLSKP-UHFFFAOYSA-N 330.387 4.986 0 1 EJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 53229399 ZXKKAGKIVMJTOF-BIBIXIOVSA-N 330.512 4.905 0 1 EJAF c1ccc(Nc2nc3c(-c4nc[nH]n4)cccc3c3ccsc23)cc1 84635838 GAZLCQLGBUPWQG-UHFFFAOYSA-N 343.415 4.978 0 1 EJAF CCCCC/C=C\CC(=O)CC/C=C/C=C\[C@H](O)CCCC(=O)O 85588750 AHHXLFNPCWCNQF-SOOJVSLFSA-N 336.472 4.591 0 1 EJAF endogenous,in-man Cc1cc(C)cc(CO[C@H]2/C(=C/c3ccccc3)N3CCC2CC3)c1 100713648 HTLSINNHNFLIHS-UAPYWLNTSA-N 333.475 4.955 0 1 EJAF CCc1ccc([C@@H](OC2C[C@H]3CC[C@H](C2)N3C)c2ccccc2)cc1 100834386 UMUSLRLIVUOUJJ-XPNTWCBSSA-N 335.491 4.980 0 1 EJAF Cn1s/c(=N/c2ccc(Cl)cc2Cl)nc1-c1ccccc1 103167970 BHSKGSWVXUSMOW-OBGWFSINSA-N 336.247 4.688 0 1 EJAF CS(=O)(=O)c1ccc(C=C(c2ccccc2)c2ccccc2)cc1 103186464 ALFJCBCLDRTOBE-UHFFFAOYSA-N 334.440 4.679 0 1 EJAF Cc1ccc2nc(-c3ccccc3)cc([C@H](O)C[C@@H]3CCCCN3)c2c1 169334683 JFIDDWZDVLUWQJ-FDDCHVKYSA-N 346.474 4.776 0 1 EJAF CC1(C)CCc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586989948 GQCNQRUWVNCEML-UHFFFAOYSA-N 329.399 4.667 0 1 EJAF Cc1ccc(C)c2[nH]c(-c3csc(-c4ccc5c(c4)CCO5)n3)nc12 587017813 PWIHBCFCZRRVFO-UHFFFAOYSA-N 347.443 4.905 0 1 EJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3c(F)c(F)c(Cl)cc3[nH]2)n1 587079017 FLDKSQMGTLYYSQ-ZCFIWIBFSA-N 345.180 4.982 0 1 EJAF FC(F)(F)c1cccnc1-c1nc2cc(Cl)c(Cl)cc2[nH]1 587109588 ZPKPQHWQYWPKEG-UHFFFAOYSA-N 332.112 4.951 0 1 EJAF CCOC(=O)[C@H]1C[C@@H](C(C)(C)C)Cc2c1nc1cccc3c1c2CC3 587212246 RBHIZOUYIDTJHO-YOEHRIQHSA-N 337.463 4.589 0 1 EJAF COc1ccccc1Nc1ccccc1-c1nc2ccc(O)cc2[nH]1 587240343 IKTBEUJLKWTLER-UHFFFAOYSA-N 331.375 4.688 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](CSC)(c1ccccc1)CC2=O 587491076 ICTWWLPAIROTFN-FQEVSTJZSA-N 342.460 4.568 0 1 EJAF CCc1c(-c2cc3c(cc2N)OCCO3)[nH]c2cc(Cl)c(F)cc12 587630883 DVXLCEFWNDBNIO-UHFFFAOYSA-N 346.789 4.543 0 1 EJAF COc1ccc(C[C@@H](C)c2nc3cc(Cl)cc(F)c3[nH]2)cc1OC 587925703 GYTYHVDALMQILV-SNVBAGLBSA-N 348.805 4.719 0 1 EJAF COc1cc(OC)cc(-c2cccc(-c3nc4ccc(C)cc4[nH]3)n2)c1 1911570850 YFJMQNCBZNZOJR-UHFFFAOYSA-N 345.402 4.618 0 1 EJAF COC(=O)C=C(C)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2C=C[C@@]1(C)O 2356454938 BIOPMYGYFZQVTC-IDPBPBMLSA-N 334.500 4.656 0 1 EJAF Cc1cc(OCCCn2c(C(=O)O)cc3ccccc32)ccc1Cl 95593362 LVYBYDSXCXPMJF-UHFFFAOYSA-N 343.810 4.770 0 1 EJAF O=C(Cc1ccc(Cl)cc1Cl)c1cn(C2CCCCC2)nn1 96932339 VCMYAPMIMVEKJB-UHFFFAOYSA-N 338.238 4.516 0 1 EJAF CCOc1cc(CNC2CCCC2)ccc1OCc1ccc(F)cc1 169304733 JWRGYYWOJRYVBU-UHFFFAOYSA-N 343.442 4.836 0 1 EJAF CC(C)(C)c1cc([C@H](O)C[C@@H]2CCCCN2)c2cc(Cl)ccc2n1 169335263 SKTCLMAPVFZUBR-KBXCAEBGSA-N 346.902 4.751 0 1 EJAF Oc1c(F)cc(-c2cnccc2-c2cccc(-c3cn[nH]c3)c2)cc1F 473092816 SKGOKFXHVKRTIW-UHFFFAOYSA-N 349.340 4.790 0 1 EJAF Cc1cc2nc(-c3cnn(-c4ccc(Cl)cc4)c3C)[nH]c2cc1F 587075629 JZARVLLIJJDNIM-UHFFFAOYSA-N 340.789 4.825 0 1 EJAF FC(F)(F)CCc1ocnc1-c1nc2ccc3c(c2[nH]1)CCCC3 587093120 VTOHTMYXEABSFC-UHFFFAOYSA-N 335.329 4.592 0 1 EJAF Fc1ccc(S)cc1-c1nc2ccc(OC(F)(F)F)cc2[nH]1 587140382 FMMUAKBACSHCEB-UHFFFAOYSA-N 328.290 4.556 0 1 EJAF Cc1c(Br)cnc2[nH]c(-c3coc4cc(F)ccc34)nc12 587175862 XITAVRAZJDCQBX-UHFFFAOYSA-N 346.159 4.581 0 1 EJAF CCOC(=O)[C@@H]1C[C@H](C(C)(C)C)Cc2c1nc1cccc3c1c2CC3 587212242 RBHIZOUYIDTJHO-RHSMWYFYSA-N 337.463 4.589 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](C1(CCOC)CCCCC1)CC2=O 587479368 IDTSATZBSKAYLB-IBGZPJMESA-N 346.467 4.666 0 1 EJAF COc1ccc([C@@H](C)[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587527512 VZVGFLXPOOXLKW-SZNDQCEHSA-N 336.431 4.712 0 1 EJAF COC(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cc(F)ccc12 587633406 AVSOIKGAKRKWBF-UHFFFAOYSA-N 337.272 4.779 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(C)(C)C[C@H]2C)N1 587823816 RSFWABFRHYRQIE-CZIZLABSSA-N 340.280 4.774 0 1 EJAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(C)cc1C 587868798 SYAJWPHYVVQKDA-UHFFFAOYSA-N 347.340 4.579 0 1 EJAF Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4ccc(C=O)cc4)cc32)[nH]1 653672877 RABWTLKFYXCNBY-ODLFYWEKSA-N 342.398 4.604 0 1 EJAF c1ccc(-c2[nH]c3ccccc3c2[C@H]2CC(c3cccnc3)=NN2)cc1 1857746574 YNZMKXIHZBMIJL-HXUWFJFHSA-N 338.414 4.669 0 1 EJAF O=C(O)C=CC[C@@H]1[C@@H]2C=C[C@H]3[C@H]4[C@H](C=C[C@H]3c3ccccc3)C[C@@H]1[C@H]24 2356501849 OXHPUGDWCMBQGE-QLDKQXQDSA-N 332.443 4.671 0 1 EJAF CC(C)N(C)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1 12596505 AMXSOXUVQUNKDK-UHFFFAOYSA-N 335.451 4.720 0 3 EJAF SC1=NC[C@H](Cc2ccccc2)N1CCCCC1CCCCC1 15952985 WIQNZNUAIUYEAD-IBGZPJMESA-N 330.541 4.950 0 3 EJAF C[C@]1(Cc2cccc(C(F)(F)F)c2)C(=O)Nc2c(Cl)cccc21 61904881 SUDSORNCWCETMX-MRXNPFEDSA-N 339.744 4.811 0 3 EJAF COc1ccc2c(c1)N=C1CS[C@H](c3ccccc3Cl)N1C2 1865067 NSSLECAIIYELJZ-QGZVFWFLSA-N 330.840 4.640 0 1 EJAF C[C@H]1C[C@@]2(C)[C@H](CC[C@@]23CCC(=O)O3)[C@H]2CCC3=CC(=O)CCC3=C12 26479513 AMOXBENLIHWCMJ-CIXZCALUSA-N 340.463 4.514 0 1 EJAF CN(C)/C=C1\C(=O)N(c2cccc(Cl)c2)c2ccc(Cl)cc21 27443369 WFHPYIHAYNFKBL-GDNBJRDFSA-N 333.218 4.574 0 1 EJAF c1ccc2c(c1)[C@@H]1CC(c3ccoc3)(c3ccoc3)[C@@H]2c2scc[n+]21 100726771 RBLZIRXRJUTFQI-OALUTQOASA-N 346.431 4.646 0 1 EJAF CC[C@H]1CNc2cc3oc(=O)cc(C(F)(F)F)c3cc2[C@@H]1CC 100827294 ABMNASWKARFNAA-VHSXEESVSA-N 325.330 4.757 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2c1ncc[nH]1 118922599 KSFRRPAHIDJCHM-UMWWKMARSA-N 340.511 4.817 0 1 EJAF O=[S@](CC1[C@H](c2ccccc2)[C@H]1c1ccccc1)c1ccccc1 195759694 MVULGCSHGFLUBH-WPFOTENUSA-N 332.468 4.992 0 1 EJAF in-vitro CN[C@H](C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@H]32)C1 255233427 MFTGIJQOGNIYMM-VJEUYBJTSA-N 329.528 4.742 0 1 EJAF Cc1nc(-c2c[nH]cc2-c2nc3ccc(OC(C)C)cc3[nH]2)cs1 587022487 YWBCHRVNGSDAQD-UHFFFAOYSA-N 338.436 4.777 0 1 EJAF OCc1ccc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2c1 587050133 OQLHWXVEKPHFHZ-QWRGUYRKSA-N 333.218 4.633 0 1 EJAF CC(C)(C)c1cccc2nc([C@@H](N)Cc3ccccc3Cl)[nH]c12 587059797 XDVLDSRHNCMIHM-HNNXBMFYSA-N 327.859 4.756 0 1 EJAF Cc1nccc2[nH]c(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)nc12 587067518 FEXZDHFULXBWPC-UHFFFAOYSA-N 349.821 4.746 0 1 EJAF Nc1ccc(F)c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1 587102633 BZEDRCUIPDNDPJ-UHFFFAOYSA-N 340.357 4.835 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1cn(C)c3ccccc13)CC2=O 587477947 WQEMZSATBHHKDJ-QFIPXVFZSA-N 349.430 4.717 0 1 EJAF Cc1nc2ccccc2nc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587528008 WEGMMGPYOXCVJR-FQEVSTJZSA-N 344.414 4.524 0 1 EJAF CCc1nc(C)c([C@]2(C)N[C@@H](CC)Cc3c2[nH]c2ccccc32)s1 962959780 QQQCYPPNXLSXGP-RNODOKPDSA-N 339.508 4.683 0 1 EJAF CC(=O)OC[C@]12CC[C@](C)(O)[C@@H]3C[C@@]31[C@@H]1CC[C@H](C(C)C)[C@@]1(C)CC2 2356646560 HDXBABDTJZLDOP-YSNDBMGOSA-N 348.527 4.569 0 1 EJAF CC(=C[C@H](O)C[C@](C)(O)CCCc1ccoc1)CC=Cc1ccoc1 2356682916 ANFXHQVLQPXUBX-LEWJYISDSA-N 344.451 4.747 0 1 EJAF CC(C)[C@@H](C)NC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccoc1 773781 TTWRXNLXMUZWRG-GFCCVEGCSA-N 342.370 4.515 0 1 EJAF CSc1cc(-c2ccc(Br)cc2)c(C(=O)O)s1 6485402 SRSUXACQNABUKH-UHFFFAOYSA-N 329.240 4.598 0 1 EJAF COc1ccc2c(c1)O[C@H]1c3ccc(O)c(CC=C(C)C)c3OC[C@@H]21 15115192 NYWUHXBEDBSRQB-UWJYYQICSA-N 338.403 4.519 0 1 EJAF endogenous,in-man COc1cc(OC)c2c(C)[n+](-c3ccc4ccccc4c3)c(C)cc2c1 40936246 PMEBJOZHRDGYIC-UHFFFAOYSA-N 344.434 4.904 0 1 EJAF CC[C@H]1CN(CCCn2c3ccccc3c3ccccc32)[C@H](CC)CN1 45230839 VKRFYDSJKXDOFH-RBUKOAKNSA-N 349.522 4.647 0 1 EJAF O=C(Nc1ccc([C@@H]2CCCNC2)cc1)OCc1ccc(Cl)cc1 117722199 IHUGQUDZYWZFAG-MRXNPFEDSA-N 344.842 4.556 0 1 EJAF C[C@@H]1C(=O)S[C@](C)(Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O 169720253 ITHNAPRIESNTPI-HXPMCKFVSA-N 344.863 4.787 0 1 EJAF Fc1cc([C@@H](CC2CNC2)Oc2ccccc2Cl)ccc1Cl 299836006 FQRVPUNOHDAYPI-QGZVFWFLSA-N 340.225 4.862 0 1 EJAF COc1cc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2cn1 587051001 RHEJURNUJILMAL-IUCAKERBSA-N 334.206 4.544 0 1 EJAF Cc1nc2cccc3c2c(c1Cc1ccc(OC(F)F)cc1)CC3 587210628 SQZPDWMEVRJEIR-UHFFFAOYSA-N 325.358 4.834 0 1 EJAF Cc1c(Cl)ccc2nc([C@H]3CCC[C@H]3NC(=O)OC(C)(C)C)[nH]c12 587233992 UUWNAGPCICGXBK-WCQYABFASA-N 349.862 4.686 0 1 EJAF Cc1ccc2nc(-c3cc(O)cc(NC(=O)OC(C)(C)C)c3)[nH]c2c1 587241647 FYRGMLDMQULSOI-UHFFFAOYSA-N 339.395 4.591 0 1 EJAF CC[C@@H](OC)c1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587401952 UDCSVHAPLLFVOU-CTNGQTDRSA-N 339.435 4.555 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Cl)sc1Cl)O2 587412119 XHSWPRDDXZOMOM-LLVKDONJSA-N 328.220 4.652 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(Cc1cccc(Cl)c1)CC2=O 587461547 KREAXQFHUWJTRA-FQEVSTJZSA-N 344.838 4.965 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(C)c(OC)c(C)c1)CC2=O 587482973 SRQIFHLTRAZUHX-LJQANCHMSA-N 340.419 4.677 0 1 EJAF CC(C)[C@@]1(c2ccccc2N)CC(=O)c2ccc3c(c2O1)CCCC3 587511650 RBKAVJJMLXZTCF-JOCHJYFZSA-N 335.447 4.664 0 1 EJAF O=C1C[C@@H](c2ccc(N3CCCC3)cc2)Oc2c1ccc1c2CCCC1 587511914 APZXCTCVNLJACM-QFIPXVFZSA-N 347.458 4.872 0 1 EJAF O=C1C[C@@]2(CCCNc3ccccc32)Oc2c1ccc1c2CCCC1 587522199 DTGHPTUWEQHVIV-JOCHJYFZSA-N 333.431 4.632 0 1 EJAF C/C(=C/c1nc2c(F)cnc(Br)c2[nH]1)C1CCCCC1 587967590 LLKDLVSPXHOWJN-CLFYSBASSA-N 338.224 4.843 0 1 EJAF Clc1ccc([C@@H](OCCn2ccnc2)c2ccccc2)c(Cl)c1 5974674 DAXBRLKIQPNXLQ-SFHVURJKSA-N 347.245 4.996 0 1 EJAF CCC[C@@H](c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2 13741438 FTLZWVIFFLWQIJ-INIZCTEOSA-N 326.436 4.936 0 1 EJAF Clc1ccc([C@@H](OC2C[C@@H]3CC[C@H](C2)N3)c2ccccc2)cc1 13861972 NXRLBTVQEZRMOF-XNMUZJSGSA-N 327.855 4.729 0 1 EJAF FC(F)(F)c1cccc(Nc2nc3[nH]ncc3c(=S)s2)c1 36375046 DFRGBNARIKHBBH-UHFFFAOYSA-N 328.344 4.511 0 1 EJAF Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)c(C)n1 38894426 JOIFHKHDGMJBSY-QGZVFWFLSA-N 345.490 4.940 0 1 EJAF FC(F)(F)Oc1ccccc1/C=C1\CCCN=C1c1cccnc1 49808093 ZTNZXTMECRCVED-SDNWHVSQSA-N 332.325 4.647 0 1 EJAF COc1ccc(CNc2cc(-c3ccc(C(C)C)cc3)ncn2)cc1 82160240 ZLFNUPUWKAEWNG-UHFFFAOYSA-N 333.435 4.888 0 1 EJAF O[C@@H]1CC[C@H](c2cccnc2Oc2ccc(Nc3ccccn3)cc2)C1 143069754 YTSQJSLXKWSKBB-DOTOQJQBSA-N 347.418 4.641 0 1 EJAF CCc1noc(C)c1-c1cc2[nH]c3ccnc(Cl)c3c2cc1OC 224892587 YGKMNXJMNMMORF-UHFFFAOYSA-N 341.798 4.904 0 1 EJAF Clc1cc(Cl)c2[nH]c(-c3csc([C@H]4CCCO4)n3)nc2c1 587017224 SVTMFFQGNYNUNM-LLVKDONJSA-N 340.235 4.845 0 1 EJAF CC[C@@H](C)n1cc(Cl)c(-c2nc3cc(Cl)c(OC)cc3[nH]2)n1 587080951 VVCALCCDJTUTQM-MRVPVSSYSA-N 339.226 4.713 0 1 EJAF O=C1C[C@](c2ccccc2)(C(F)F)Oc2c1ccc1c2CCCC1 587508129 SCVHSWIFAOPENC-FQEVSTJZSA-N 328.358 4.691 0 1 EJAF CCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1C 587526510 UHNWZOCNDDVHSQ-OAQYLSRUSA-N 336.431 4.979 0 1 EJAF Cc1cccc2c1OCC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587535624 MEKMSTZCVJTGER-QFIPXVFZSA-N 334.415 4.517 0 1 EJAF CCOc1cc(-c2cccc(F)c2)nn1-c1cc(C)nc2ccccc12 587871847 OBKSBGIOGHMRSP-UHFFFAOYSA-N 347.393 4.934 0 1 EJAF Cc1ccc([C@H]2C[C@@H]2C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1 587874931 JTTXHHCRGUVARP-CABCVRRESA-N 334.350 4.547 0 1 EJAF Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(C)c(O)c2)n1 653679388 UWCSELKIQADADP-LJQANCHMSA-N 345.446 4.956 0 1 EJAF COc1cccc([C@]2(C)c3ccc(F)cc3C[C@H]3CCCN32)c1Cl 963101169 QGMHQGOZCBGLGB-QRWLVFNGSA-N 345.845 4.772 0 1 EJAF Fc1cccc2c1[C@H](c1ccc3cccc(F)c3n1)N1CCC[C@@H]1C2 963101520 CWQXIRHSDJDEHT-VFNWGFHPSA-N 336.385 4.623 0 1 EJAF C/C=C1/[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C 1772606101 LMLMIVGTRCATIZ-XRMNHZIMSA-N 331.544 4.534 0 1 EJAF CC1=CN2[CH]C=CC(C)=C2N1CC(=O)c1ccc(Cl)c(Cl)c1 2356816832 QFDIIXZAXAVBLH-UHFFFAOYSA-N 334.226 4.618 0 1 EJAF O[C@@H](c1cccc(Cl)c1)c1nc(-c2ccc3ccccc3c2)c[nH]1 61905274 DXXROYBYPLFSMK-IBGZPJMESA-N 334.806 4.965 0 3 EJAF COc1ccccc1CO[C@H](CCN(C)C)c1ccc(Cl)cc1 13684578 TVQHXBXHBLKVQD-LJQANCHMSA-N 333.859 4.558 0 1 EJAF N[C@@H](c1cccc(F)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1 22941552 JQJQPLYCAMQPAS-VXKWHMMOSA-N 346.449 4.689 0 1 EJAF CC(C)(C)c1oncc1C(=S)Nc1ccc(C(F)(F)F)cc1 26281429 RQBVMYZWZZMVFD-UHFFFAOYSA-N 328.359 4.779 0 1 EJAF CSc1ccc2[nH]c(=S)n3c2c1CN(CC=C(C)C)[C@@H](C)C3 27889905 AEZBNSMSQHIGBH-LBPRGKRZSA-N 333.526 4.591 0 1 EJAF Fc1ccc(CNc2cc(-c3ccccc3C(F)(F)F)ncn2)cc1 82160864 LFYCALNAQRHWGX-UHFFFAOYSA-N 347.315 4.914 0 1 EJAF COc1cc(/C=C/c2ccc(NCc3cc[nH]c3)cc2)cc(OC)c1 96928151 GNJNEMFMQNZJAR-ONEGZZNKSA-N 334.419 4.814 0 1 EJAF CCCCSC[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O 101616721 GGCPETSUFBTBRA-ALTMRPGWSA-N 326.502 4.515 0 1 EJAF CC(C)(C)COc1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144783301 GNIKQJCCXWPZCS-GOSISDBHSA-N 336.353 4.890 0 1 EJAF C[C@H](N)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C 255273324 VNIVBQUTGDGBOE-LESZLBEPSA-N 346.603 4.923 0 1 EJAF Cc1ccc2c3c(cc(C4CCN(C)CC4)nc13)-c1ccccc1C2=O 587095971 AOCDFYBRDKFZHO-UHFFFAOYSA-N 342.442 4.564 0 1 EJAF Cc1ccc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2c1C 587120549 ONMOGHMHXLXPII-UHFFFAOYSA-N 348.250 4.607 0 1 EJAF O=C(c1ccc(F)cc1)c1ccccc1-c1nc2cccc(F)c2[nH]1 587163722 RVBHOYWTQSCCRE-UHFFFAOYSA-N 334.325 4.739 0 1 EJAF CC(C)C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352449 JHGAQERSZPQVFN-UYAOXDASSA-N 328.383 4.695 0 1 EJAF O=C1C[C@@H](c2cc3ccccc3cn2)Oc2c1ccc1c2CCCC1 587513250 BQUHCXMYCHXGQA-NRFANRHFSA-N 329.399 4.820 0 1 EJAF CCCOc1cccc(Cc2nc3cccc(Br)c3[nH]2)c1 587568829 NMKDMEFGRFBEJL-UHFFFAOYSA-N 345.240 4.705 0 1 EJAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1-c1ccc(F)cc1 587622226 FWZXDZNYBLJLGS-UHFFFAOYSA-N 344.187 4.921 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CC(C)(C)CC2)N1 587816638 BOCZNDDANUQAFC-DIFFPNOSSA-N 338.264 4.694 0 1 EJAF COc1cccc([C@H](C)Cc2nc3cccc(C(F)(F)F)c3[nH]2)c1 587932489 UWIWKHSBTWFBHE-LLVKDONJSA-N 334.341 4.937 0 1 EJAF O=C(O)c1cc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c2cc1F 587962791 ZCFTXPWVCFACCR-UHFFFAOYSA-N 346.361 4.658 0 1 EJAF CCc1nc(C)c([C@]2(C)N[C@H](CC)Cc3c2[nH]c2ccccc32)s1 962959786 QQQCYPPNXLSXGP-ZUOKHONESA-N 339.508 4.683 0 1 EJAF COc1cc(N[C@H](C)CCCN)c2ncccc2c1-c1ccc(C)cc1 1857646018 DMWQTXJGDFCEKZ-MRXNPFEDSA-N 349.478 4.758 0 1 EJAF CCCN(CCC)C(=O)Cc1c2n(c3ccccc13)Cc1ccccc1-2 8139 RJCFRGFOEOYKJE-UHFFFAOYSA-N 346.474 4.861 0 1 EJAF Cc1cc(C)c(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)c(C)c1 3189067 CUCSHNWVMKEXQV-UHFFFAOYSA-N 327.268 4.681 0 1 EJAF biogenic CC(=N)Nc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ns1 13727725 AGHZDBJMDJJUJW-UHFFFAOYSA-N 346.500 4.915 0 1 EJAF c1ccc2c(c1)[C@@H]1CC(c3ccoc3)(c3ccoc3)[C@H]2c2scc[n+]21 13741375 RBLZIRXRJUTFQI-RBUKOAKNSA-N 346.431 4.646 0 1 EJAF CN(C)CCSc1nccc(-c2ccc(-c3cccs3)s2)n1 26579325 HXLRCQWNNZJMMR-UHFFFAOYSA-N 347.534 4.587 0 1 EJAF CC(C)n1c(-c2ccc(Cl)cc2)nc(=O)c2ccc(Cl)cc21 27645968 JSIQPCKTIBXIMV-UHFFFAOYSA-N 333.218 4.951 0 1 EJAF C[C@@H]1CCC[C@@H](Nc2noc(-c3sccc3Br)n2)C1 45201544 QGZSJBWKBDJQLV-RKDXNWHRSA-N 342.262 4.551 0 1 EJAF CN1CCC[C@@H]1c1ccc([C@](O)(c2ccccc2)C2CCCCC2)o1 45261035 MVNBPMNELMRFMU-KNQAVFIVSA-N 339.479 4.863 0 1 EJAF COc1cc(-c2c(C)cccc2C)cc(-c2nc(C)c(C)[nH]2)c1OC 45356873 DHSBDEGTMAOQHW-UHFFFAOYSA-N 336.435 4.995 0 1 EJAF COc1ccc2c(c1)C(CC(=O)O)=C/C2=C\c1ccc(SC)cc1 84653479 GNVSPHISZWTXBS-NTEUORMPSA-N 338.428 4.829 0 1 EJAF CCOC(=O)[C@@H]1C(C)=Nc2ccccc2S[C@H]1c1ccc(O)cc1 101810467 QCZAXJZOOJURJJ-MSOLQXFVSA-N 341.432 4.511 0 1 EJAF CC[C@]1(C(=O)N[C@H](C)c2cc(Cl)cs2)[C@@H](C)C1(Cl)Cl 169318705 IGNIAVOVZBPQHM-DNSOKLHBSA-N 340.703 4.799 0 1 EJAF Cc1cccc2nc(-c3cc(NC(=O)C(C)C)ccc3Cl)[nH]c12 587050257 WZHSBWYOFZVOGP-UHFFFAOYSA-N 327.815 4.786 0 1 EJAF Cc1cc(Cl)ccc1OCCCc1nc2cncc(Cl)c2[nH]1 587066308 KWKDWLYQNMQFFH-UHFFFAOYSA-N 336.222 4.585 0 1 EJAF CCO[C@@H]1CCCc2c1nc1cccc3c1c2-c1ccccc1C3=O 587107756 VDDRJVPKLHXISY-GOSISDBHSA-N 329.399 4.860 0 1 EJAF C=CC(=O)Nc1ccc(-c2nc3c(Cl)cc(Cl)cc3[nH]2)cc1 587245191 ZRUZNLMMJCJHMP-UHFFFAOYSA-N 332.190 4.661 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(CC(C)C)c3ccccc13)O2 587391065 OXQUFSDNGRQAQM-NRFANRHFSA-N 348.446 4.894 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(C)c(O)c(C)c1)CC2=O 587478240 ACFPUONEYWDMNW-OAQYLSRUSA-N 340.419 4.548 0 1 EJAF CC(=O)CC/C=C\CC[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587521899 GRSBYKDBRVOTPB-BNOLWBGWSA-N 340.463 4.995 0 1 EJAF COc1ccc([C@H](O)[C@H](C)c2nc3cc4ccccc4cc3[nH]2)cc1 587935207 HDWZMDDHDQUAOE-RNODOKPDSA-N 332.403 4.562 0 1 EJAF FC(F)(F)c1cc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2cn1 587965260 QPCSEXPDFZQWJJ-UHFFFAOYSA-N 333.357 4.816 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(C=C(C)OC(C(F)(F)F)=C2)N1 962963580 ZKBMXQMYSMCWKX-XIKOKIGWSA-N 348.368 4.668 0 1 EJAF Cc1sc2c(c1C)CCN[C@]2(C(=O)c1ccccc1)c1ccccc1 963005145 DGVUCHMTUDFUPN-QFIPXVFZSA-N 347.483 4.637 0 1 EJAF CCOc1ccc(Cl)cc1[C@@]1(C)NCCc2cccc(Cl)c21 963380333 JKJCONQWIMJHLW-GOSISDBHSA-N 336.262 4.801 0 1 EJAF CCCCC[C@@H]1CC(=O)c2cc(C3(C(F)(F)F)N=N3)ccc2O1 1772639053 ZQBATNWFUOSZGW-LLVKDONJSA-N 326.318 4.782 0 1 EJAF CCCCN1CCCN(Cc2ccccc2)[C@@H](Cc2ccccc2)C1 1772644681 ZTOFFSNTXCFYOR-QHCPKHFHSA-N 336.523 4.606 0 1 EJAF CO[C@H]1CCCc2[nH]c(=Nc3ccc(Cl)cc3Cl)sc21 1857772266 KMWQSVUJGPOPHT-LBPRGKRZSA-N 329.252 4.639 0 1 EJAF COc1ccc([C@@H](O)c2nc(-c3ccc(C)c(C)c3)cs2)cc1 61896705 DRTDTGPXRALRON-GOSISDBHSA-N 325.433 4.517 0 3 EJAF CCCC1(CCC)CC(=O)[C@@H]([C@@H](c2ccccc2)C2CC2)C(=O)O1 18192499 CQBGIKJIJROBAW-OALUTQOASA-N 328.452 4.651 0 1 EJAF CCOC(=O)N1CC[C@H]2C[C@@H]1c1cc(-c3cccc(OC)c3)ccc12 61943037 SIRJKTZFXNWXIJ-OXJNMPFZSA-N 337.419 4.753 0 1 EJAF Cc1ccccc1[C@H](O)c1nnc(Nc2cccc(C(C)C)c2)s1 82078143 IRRRHRWIEPULHV-KRWDZBQOSA-N 339.464 4.795 0 1 EJAF O=C(CCCc1ccc(-c2ccccc2)cc1)OC[C@@H]1CCCCO1 84604406 REIJDBDNPZUXPR-NRFANRHFSA-N 338.447 4.789 0 1 EJAF CC1(C)[C@H]2C[C@H]1CC[C@@H]2CNc1cc(Oc2ccccc2F)ncn1 104930595 IHOMJDPSZMCNKG-KFWWJZLASA-N 341.430 4.892 0 1 EJAF C/C=C1\C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C/CC[C@@]3(C)O[C@@H]3C[C@@H]12 138995846 RJNXYZVXIUZUGQ-QFQNYTPQSA-N 330.468 4.879 0 1 EJAF COc1ccc(C=O)c2cc(-c3nc4c(F)cc(Cl)cc4[nH]3)oc12 586904081 PPMATLUHHVEGGI-UHFFFAOYSA-N 344.729 4.590 0 1 EJAF COc1ccc(C=O)c2cc(-c3nc4cc(SC)ccc4[nH]3)oc12 586904182 RVJMTNRRROJGTP-UHFFFAOYSA-N 338.388 4.519 0 1 EJAF COc1ccc2nc(CCCOc3ccc(Cl)cc3C)[nH]c2c1 587065913 DYYZZGIYVNRPRR-UHFFFAOYSA-N 330.815 4.545 0 1 EJAF COc1cccc2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c12 587077673 WXKWYXXVALMYRT-MRXNPFEDSA-N 341.842 4.562 0 1 EJAF Cc1ccccc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587815550 NOLPVFZNNXVUFG-KPZWWZAWSA-N 348.259 4.694 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(C[C@H]3CC[C@@H](C3)C2)N1 587817100 IHXSZUJHKXPNPO-WOPDTQHZSA-N 338.264 4.528 0 1 EJAF O=C(O)c1cc(-c2ccc(-c3ccncc3)cc2)nc2ccccc12 1250468403 KQBGYSSCAHWXAC-UHFFFAOYSA-N 326.355 4.662 0 1 EJAF CC(C)[C@H]1CN(CC2CCCCC2)CCCN1Cc1ccccc1 1772575537 AGMLFCMKGBGLQJ-JOCHJYFZSA-N 328.544 4.799 0 1 EJAF CO[C@@H]1O[C@H]2C[C@]3(C)C(C)=CCC[C@@H]3[C@@]1(CCc1ccoc1)[C@H]2C 2356660450 MJUKJRODFNJMPC-WZKVNAJBSA-N 330.468 4.972 0 1 EJAF CC(C)=CCC[C@@]1(C)C=Cc2c(O)c(C(=O)O)c(C)c(Cl)c2O1 13383017 SXTULWIZWVPSMR-SFHVURJKSA-N 336.815 4.963 0 1 EJAF biogenic CCCC[C@H]1Cc2cc(O)ccc2-c2c(C=O)c3cc(O)ccc3n21 13606420 JRRRIMXDNQFTMO-AWEZNQCLSA-N 335.403 4.819 0 1 EJAF CC[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)[C@H](CC)CN1 45230832 VKRFYDSJKXDOFH-RTBURBONSA-N 349.522 4.647 0 1 EJAF CC1(C)Cc2cnn(C(C)(C)C)c2-c2cc(Br)ccc21 84616195 QLRSIWIECNWUAE-UHFFFAOYSA-N 333.273 4.901 0 1 EJAF CC[C@@H](C)C(=O)c1c(O)cc(O)c2c1O[C@]1(C)CCCC(C)(C)[C@H]1C2 95578925 OHOUGQQSZUNTBK-YDZGXFTCSA-N 346.467 4.847 0 1 EJAF CN1[C@H]2CC[C@@H]1C[C@H](OC(c1cccc(F)c1)c1cccc(F)c1)C2 100834210 REWRBJXOTYIRQA-PMOLBWCYSA-N 343.417 4.696 0 1 EJAF Fc1ccc(-c2n[nH]c3ccc(-c4nc5ccccc5[nH]4)cc23)cc1 164828663 TWUUZRAMWSOPKX-UHFFFAOYSA-N 328.350 4.912 0 1 EJAF CCC(C)(C)c1ccc(-c2nc3cc(C(=O)N(C)C)ccc3[nH]2)cc1 586880414 GASKRGCAQKTGTI-UHFFFAOYSA-N 335.451 4.619 0 1 EJAF CC1(C)[C@H]2Cc3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)[C@@H]1C2 586989843 FYXLLZHVCLEXFM-NHYWBVRUSA-N 341.410 4.838 0 1 EJAF Fc1ccc2nc([C@H]3Cc4ccccc4S3)[nH]c2c1Br 587041480 CHTHLSQKESFAIR-GFCCVEGCSA-N 349.228 4.854 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)CC[C@H](C(F)F)C3 587104046 QEZBCIPOJXFJBF-NSHDSACASA-N 335.353 4.816 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCC)c(F)c1)CC2=O 587465383 CWEMNKIIDINLNO-IBGZPJMESA-N 344.382 4.589 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CC)(c1cccc(OC)c1)CC2=O 587483021 UBJWYBYBQXITOU-NRFANRHFSA-N 340.419 4.624 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cccc3ncsc13)CC2=O 587493348 FDXVMDUDXFHDJJ-KRWDZBQOSA-N 339.416 4.661 0 1 EJAF Cc1cc(C)cc([C@H](O)c2nc(-c3ccccc3C(F)(F)F)c[nH]2)c1 61926746 HUJFLHUJBQMEEB-KRWDZBQOSA-N 346.352 4.794 0 3 EJAF CC[C@H](c1ccc(Cl)cc1)[C@@H](c1ccc(OC)cc1)n1cncn1 6424482 GKZYQWVDNLTPEU-RTBURBONSA-N 341.842 4.723 0 1 EJAF COc1c(O)c2c(c(O)c1C(C)C)C(=O)[C@H]1C(C)(C)CCC[C@@]21C 14719595 PZLPUCMOBKVMOI-ICSRJNTNSA-N 332.440 4.510 0 1 EJAF biogenic,in-vitro Cc1cccn2cc(-c3ccc(OCCCN4CCCCC4)cc3)nc12 26376883 IUKYHUQESODSDZ-UHFFFAOYSA-N 349.478 4.565 0 1 EJAF C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]23CCCC(=O)[C@@H]2CC[C@@H]13 27619150 FJELTNBUNVQQOW-MSSFJORFSA-N 330.512 4.739 0 1 EJAF Clc1cccc(-c2nncn2[C@@H]2CCc3ccccc32)c1Cl 28898177 BFQHGADJAGFRFX-OAHLLOKOSA-N 330.218 4.788 0 1 EJAF CN1[C@H]2CCC[C@@H]1C[C@@H]2OC(c1ccc(F)cc1)c1ccc(F)cc1 58547211 JBONEHVIUFEJGP-AABGKKOBSA-N 343.417 4.696 0 1 EJAF Cc1ccc([C@H]2CC(c3ccc4[nH]c5c(c4c3)CCCC5)=NN2)cc1 72113599 POMNLLMFQAUZRE-OAQYLSRUSA-N 329.447 4.794 0 1 EJAF c1ccc(CCNCc2coc(-c3cccc4ccccc34)n2)cc1 72182112 BUKJCSDWNZOEQM-UHFFFAOYSA-N 328.415 4.827 0 1 EJAF CN(C)c1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)cc2)c1 96285798 NCFFXDMBPHEEMR-UHFFFAOYSA-N 348.402 4.503 0 1 EJAF O=C(O)c1cccc2[nH]c(-c3ccc(Nc4ccccc4)cc3)nc12 113981957 PBNNBIJUTLDQDJ-UHFFFAOYSA-N 329.359 4.672 0 1 EJAF CC(C)c1ccc(-c2cnc3sc(NCc4cccnc4)nn23)cc1 117608666 COMNITZYZSBRJV-UHFFFAOYSA-N 349.463 4.588 0 1 EJAF COc1cc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c2cc1F 587073854 PPZAKITZFOOPCO-UHFFFAOYSA-N 330.790 4.638 0 1 EJAF CC[C@H](C)n1cc(Cl)c(-c2nc3nc(C(C)(C)C)ccc3[nH]2)n1 587080189 SEINRIZOFLXGGR-JTQLQIEISA-N 331.851 4.743 0 1 EJAF Fc1cc(CCc2nc3cc(Cl)c(F)c(F)c3[nH]2)cc(F)c1F 587138343 IMTODDZOBARYHG-UHFFFAOYSA-N 346.686 4.697 0 1 EJAF CCOC(=O)[C@H]1C[C@H](C(C)(C)C)Cc2c1nc1cccc3c1c2CC3 587212240 RBHIZOUYIDTJHO-PBHICJAKSA-N 337.463 4.589 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c(Cl)cccc1Cl)O2 587372746 AKLSQECBHOSHSM-QGZVFWFLSA-N 336.218 4.765 0 1 EJAF Cc1c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc(F)c1F 587508291 UNXQIJMFCKSCTB-SFHVURJKSA-N 328.358 4.859 0 1 EJAF CSc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1O 587534492 ZMPGHHGIMKXLGQ-SFHVURJKSA-N 340.444 4.699 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(C2=CCCCC2)N1 587816153 UUSHVKVLKFYZAN-GTNSWQLSSA-N 338.264 4.838 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H](C)CCC[C@H]2C 587824039 TUJGYVMYUSIVIQ-JJHQXXDFSA-N 340.280 4.774 0 1 EJAF CCOc1c(Cl)cccc1[C@@H]1c2ccc(F)cc2C[C@H]2CCCN12 963112862 XPXBZXUQZIOXGE-BEFAXECRSA-N 345.845 4.988 0 1 EJAF CCCc1nc(-c2cccs2)cc([C@H]2COC3(CCCCC3)O2)n1 1857542591 SJZNJLAVCMNKAM-MRXNPFEDSA-N 344.480 4.906 0 1 EJAF CC(C)=CCc1c(O)c(C)c2c(c1O)C(=O)C[C@H](c1ccccc1)O2 13335319 BMEJCGKQLXCIJC-QGZVFWFLSA-N 338.403 4.621 0 1 EJAF biogenic CC(C)(C)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1 28563769 GVBAIQGUTPWWPT-UHFFFAOYSA-N 327.815 4.795 0 1 EJAF CCS(=O)(=O)c1ccc2c(c1)nc(C(C)C)n2CC1CCCCC1 29046685 JIBJVBHSEQIZJH-UHFFFAOYSA-N 348.512 4.534 0 1 EJAF Cc1ccc(C[C@@H](c2cccc3ccccc23)P(=O)(O)O)cc1 29480201 NIDFTTTZJFZHPW-IBGZPJMESA-N 326.332 4.610 0 1 EJAF CC[C@H]1CCCCN1CCCC(O)(c1ccccc1)c1ccccc1 29554467 SONPPSJZVAYQBU-QFIPXVFZSA-N 337.507 4.967 0 1 EJAF COc1ccc(/C(=C/c2cc(OC)cc(OC)c2)C(F)(F)F)cc1 40897692 MTZUYHQLUBPJER-YVLHZVERSA-N 338.325 4.815 0 1 EJAF COC[C@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@@H]1C3 70457431 ZJWVIZJOTTXJSA-YTBFPPQDSA-N 334.500 4.747 0 1 EJAF biogenic,in-vitro CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(C(C)=O)cc1 72127540 QCMWAGHAMOJDTL-UHFFFAOYSA-N 335.403 4.509 0 1 EJAF Cc1ccccc1-c1cc(F)c(Nc2ncccc2C(=O)O)c(F)c1 72284414 KAKCEWONTWMNAW-UHFFFAOYSA-N 340.329 4.777 0 1 EJAF O=c1c(Cl)c(Cl)cnn1/C=C/c1ccc(-c2ccccc2)cc1 84653241 BYOZALIQZCKRGO-ZHACJKMWSA-N 343.213 4.845 0 1 EJAF Oc1cc(CN(Cc2ccccc2)c2cc(Cl)cc(Cl)c2)[nH]n1 95580893 KDWWGNLZQZTPJN-UHFFFAOYSA-N 348.233 4.629 0 1 EJAF O=C1NC[C@@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 96929860 HTKNCQZCINRNGM-WFASDCNBSA-N 340.637 4.644 0 1 EJAF C[C@H]1[C@H]2Cc3ccc(N4CCCCC4)cc3[C@@]1(C)CCN2CC1CC1 100844530 DINHVBGJVOAMBL-IMRHEYAYSA-N 338.539 4.611 0 1 EJAF Cc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2[C@@H](O)c2ccc(C)cc2)N3C)cc1 103008200 PPVYIILPSPTLOM-CCSDVLNMSA-N 335.491 4.603 0 1 EJAF Cc1cc(Cl)ccc1Oc1c[nH]c(COc2ccccc2)cc1=O 141750817 XAUUZHPOUVEGRQ-UHFFFAOYSA-N 341.794 4.708 0 1 EJAF Brc1ccc2c(c1)[C@H]1[C@@H]3CCCCN3[C@H]2[C@H]2CCC[C@H]21 169296492 XCQPRABADLVMAZ-FGPFUNDFSA-N 332.285 4.872 0 1 EJAF CCCCN(CCCC)C(=O)c1cccc2cc3c(cc12)OCO3 169349644 LBTSLIMXEIKXMS-UHFFFAOYSA-N 327.424 4.611 0 1 EJAF Clc1ccc2nc(-c3cc4ccc(Br)cn4c3)[nH]c2c1 587005955 BPBDHOIAXHDWQJ-UHFFFAOYSA-N 346.615 4.899 0 1 EJAF Clc1ccc(C2=C[C@@H](c3nc4cc5ccccc5cc4[nH]3)ON2)cc1 587077276 UOAFQNHUKUWPBF-IBGZPJMESA-N 347.805 4.987 0 1 EJAF COc1ccc(-c2nc3c(C)cnc(Cl)c3[nH]2)c(C(F)(F)F)c1 587095328 DHMZBYDFCLYOSL-UHFFFAOYSA-N 341.720 4.614 0 1 EJAF Cn1ncc(Cl)c1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587104968 ZQISFQFFMSFARA-UHFFFAOYSA-N 345.789 4.500 0 1 EJAF Cc1c(F)ccc2nc(-c3c(F)c(F)c(S)c(F)c3F)[nH]c12 587135298 WPJGHYLNLHEXJJ-UHFFFAOYSA-N 330.281 4.523 0 1 EJAF O=C(c1cccc(C(F)(F)F)c1)c1cc2c3c(cccc3n1)CC2 587210324 OLAACDVBVFWFBO-UHFFFAOYSA-N 327.305 4.583 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(F)c(Cl)c1Cl)O2 587381871 MLJDGKKOKCEMQD-ZDUSSCGKSA-N 340.181 4.730 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1ccc(C)c(Cl)c1Cl)[C@@H](C2)C3=O 587423885 WUQUICHIYWRKAC-SGTLLEGYSA-N 349.213 4.799 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CC)(c1ccccc1F)CC2=O 587466806 OGDXFHGXBJLJLM-FQEVSTJZSA-N 328.383 4.755 0 1 EJAF CCCc1c(O)ccc2c1O[C@](c1ncccc1C)(C(C)C)CC2=O 587483959 FSGQLELVSZSSEK-NRFANRHFSA-N 339.435 4.565 0 1 EJAF C[C@H](OC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3)c1ccccc1 587523924 MGKCQMUZITUAJG-YJBOKZPZSA-N 336.431 4.677 0 1 EJAF O=C1C[C@@H](c2ccc3oc(CO)cc3c2)Oc2c1ccc1c2CCCC1 587533335 PQWYGOXGXSYACB-NRFANRHFSA-N 348.398 4.510 0 1 EJAF CCCCCC(=O)C[C@]1(C)c2cc(OC)ccc2CCN1C(C)C 962094900 UFSCRTPEINEHKF-OAQYLSRUSA-N 331.500 4.716 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2cccc(C)c2OC)N1 962946835 JQJJNMCLDWSJMD-IVZQSRNASA-N 334.463 4.673 0 1 EJAF O=C(Nc1cc(O)cc(Cc2ccccc2)c1)c1ccc(Cl)cc1 1857652280 ISSVFCOQLIYCPV-UHFFFAOYSA-N 337.806 4.889 0 1 EJAF COC(=O)C=C(C)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(CO)=CCC[C@@H]21 2356432654 IAPLVECSZQBYTP-KRZXBLKESA-N 334.500 4.657 0 1 EJAF CC(=O)Nc1cc(-c2ccccc2F)cn2c(-c3ccccc3)cnc12 61898451 HHQWNVSHMHJOKD-UHFFFAOYSA-N 345.377 4.766 0 3 EJAF COc1cccc([C@@](C)(O)c2nc(-c3ccc(Cl)cc3)cs2)c1 61926378 APWJSGMTVGJVTE-GOSISDBHSA-N 345.851 4.728 0 3 EJAF O=C(Nc1ccc(C(=O)O)cc1)OC1c2ccccc2-c2ccccc21 16557 UTOMNTXVLABUAH-UHFFFAOYSA-N 345.354 4.703 0 1 EJAF CC(C)Sc1nc([C@H](C)c2c(Cl)cccc2Cl)cc(=O)[nH]1 5882132 QNZWBGGSTUHVAM-VIFPVBQESA-N 343.279 4.729 0 1 EJAF CC(C)CCO[C@@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 5962632 INIQMHQPVBEPRG-CYBMUJFWSA-N 337.725 4.680 0 1 EJAF COc1ccc(-c2nc3cc(F)ccc3s2)cc1Br 28567180 DQHYUDIPAZWJGX-UHFFFAOYSA-N 338.201 4.874 0 1 EJAF CCOc1ccccc1-c1nc(CN2CCC[C@@H]3CCCC[C@@H]32)co1 72184899 VZMUHHYZBAFDQP-LPHOPBHVSA-N 340.467 4.895 0 1 EJAF CCC[C@H](Nc1cncc(-c2ccc(CN)cc2)n1)c1ccccc1 138146950 HTFJJPDLXDTEJV-IBGZPJMESA-N 332.451 4.556 0 1 EJAF O=C(O)c1cccc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c12 587051944 WHPFNEWXEJWCPH-ZJUUUORDSA-N 347.201 4.839 0 1 EJAF Fc1cccc([C@@H]2C[C@H]2c2nc3c(Cl)cnc(Cl)c3[nH]2)c1F 587152851 SMPVVWHXTSEJDT-JGVFFNPUSA-N 340.160 4.814 0 1 EJAF Nc1ccc(/C=C/c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1 587251432 GVNDUFUUPGGRQL-MDWZMJQESA-N 339.398 4.547 0 1 EJAF O=C1C[C@H](c2cccc(O)c2Cl)Oc2c1ccc1c2CCCC1 587507598 RKBSAKYGJOOLDI-QGZVFWFLSA-N 328.795 4.631 0 1 EJAF Cc1[nH]c2c(C(=O)O)cccc2c1C(=O)Nc1ccc2ccccc2c1 587638734 UMEAPMNYJVAYIQ-UHFFFAOYSA-N 344.370 4.580 0 1 EJAF Cc1ccccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587820742 QQGKUKVYBYTURB-DIFFPNOSSA-N 334.232 4.520 0 1 EJAF COc1cc2c(cc1OC)[C@]1(CC[C@@H]3CCCC[C@H]3C1)N(C)[C@@H](C)C2 962559273 BUGCSZNJBYUFAZ-ACTFIFLWSA-N 343.511 4.766 0 1 EJAF C[C@H]1Cc2cc(F)ccc2[C@@]12NCCc1c(Cl)cc(Cl)cc12 963104225 HVHDQQDWSBNHNH-YPMLDQLKSA-N 336.237 4.714 0 1 EJAF CC1(C)Cc2nc(Cl)ccc2[C@@]2(C1)NCCc1cccc(Cl)c12 963390338 HSCKEDCXICSSOU-LJQANCHMSA-N 347.289 4.750 0 1 EJAF Cc1ccccc1[C@@H](C)Nc1ccc2c(c1)N(C1CC1)[C@@H](C)C(=O)N2C 1857634861 ZYEQMPOEUJJIFX-CVEARBPZSA-N 349.478 4.502 0 1 EJAF COC(=O)[C@@H]1CCO[C@]2(C)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2CC1 2356406748 GCGSGSJNQHXBKG-FIZLFTKOSA-N 336.516 4.977 0 1 EJAF C[C@H]1CC2=C(C(=O)O1)[C@@H](c1ccc(Cl)cc1)Nc1ccccc1N2 8684979 GKYVEAGTYREMPE-BBATYDOGSA-N 340.810 4.508 0 3 EJAF O[C@@H](c1ccc(F)cc1)c1nc(-c2cnc3ccccc3c2)cs1 61897767 SAORGKGESSDTFB-SFHVURJKSA-N 336.391 4.579 0 3 EJAF Cc1cc(NC(=O)Nc2ccc3nc(C)oc3c2)c2ccccc2n1 8803 YCBIDQPTMDARPN-UHFFFAOYSA-N 332.363 4.637 0 1 EJAF COc1ccc(-c2noc(C)c2-c2ccc3ccccc3n2)c(O)c1 17731294 NOOFIJSXSDSEBF-UHFFFAOYSA-N 332.359 4.579 0 1 EJAF CN(C)COc1cccc(-c2cc(-c3ccc(Cl)cc3)on2)c1 28381860 BNGDPAYNSWPYMF-UHFFFAOYSA-N 328.799 4.560 0 1 EJAF Cc1ccc2c(=O)n(C)c3c(c2c1)[C@H](OCCC(C)C)c1ccccc1-3 29130154 RAXJAMKDEFQTLM-JOCHJYFZSA-N 347.458 4.979 0 1 EJAF COc1ccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)cn1 66103272 LGNVIXULXLACQS-UHFFFAOYSA-N 343.382 4.989 0 1 EJAF C[C@H](CCc1ccccc1)Nc1cc(Oc2cccc(F)c2)ncn1 82067640 IVLCJGJGXCBASM-OAHLLOKOSA-N 337.398 4.841 0 1 EJAF CCCCCCOC[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1CCCCCCC(=O)O 195157474 ISYHYONVOYIEAJ-FCGDIQPGSA-N 340.504 4.802 0 1 EJAF Clc1c(Br)cnc2[nH]c(/C=C\c3ccsc3)nc12 587025345 INBXNYNIQPKWQU-UPHRSURJSA-N 340.633 4.606 0 1 EJAF Clc1cc2nc(-c3csc4c3CCOC4)[nH]c2cc1Cl 587031829 MQCOMEIZRKVTEJ-UHFFFAOYSA-N 325.220 4.671 0 1 EJAF Cc1cc2[nH]c(CCCOc3ccc(Cl)cc3C)nc2c(C)n1 587066098 IBDXFJLLXMXMAD-UHFFFAOYSA-N 329.831 4.548 0 1 EJAF Cc1ccc(/C=C/c2nc3c(C)c(Br)cnc3[nH]2)cc1F 587146527 PCCUZBFNZGZFGG-AATRIKPKSA-N 346.203 4.647 0 1 EJAF CC1(C)C[C@@H]1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352087 IFBPPOAYGNOKTF-WFXMLNOXSA-N 340.394 4.695 0 1 EJAF COc1cccc(-c2cc(CCN(C)C)nc3c2oc2ccccc23)c1 587361369 YUGHJVILMNZEAK-UHFFFAOYSA-N 346.430 4.761 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCCc3ccc(Cl)cc31)O2 587379033 FVVDRIKBLKSCRS-HXUWFJFHSA-N 341.838 4.818 0 1 EJAF CCCCC[C@]1(c2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446200 UZWCBXONRNFSRC-XMSQKQJNSA-N 336.431 4.918 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc3c(ccn3C)c1)CC2=O 587474386 DBHRUGBGWWADIF-FQEVSTJZSA-N 335.403 4.543 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](OCC(C)C)C1(C)C 587480929 OXVXKJNAXSGRRF-GHTZIAJQSA-N 346.467 4.520 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(-c3ccccc3)no1)CC2=O 587485134 PSFMPTSPLKYXHY-LJQANCHMSA-N 349.386 4.706 0 1 EJAF COc1c(C)cccc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587524231 KSJXSYVBZJOWFZ-JOCHJYFZSA-N 336.431 4.763 0 1 EJAF COc1ccccc1-c1cc(CN2CCC(C)CC2)ccc1OC 1772603499 OJSVBQOCIIXGMP-UHFFFAOYSA-N 325.452 4.603 0 1 EJAF CC[C@H](C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@@H](C)[C@]12C 2356589181 CMCOPWASESUDRF-UVJMSGANSA-N 332.440 4.857 0 1 EJAF Cc1noc(C)c1-c1ccc2ncnc(NCc3cccs3)c2c1 4266403 SFOUDLQYBQLSRX-UHFFFAOYSA-N 336.420 4.575 0 1 EJAF CCCN(CCC)[C@@H]1COc2c(cccc2-c2ccccc2OC)C1 13581261 VDFXNGPWAIBQSN-SFHVURJKSA-N 339.479 4.788 0 1 EJAF CC1=CC2=NC[C@@H](C(=O)c3ccc4cc(C)ccc4c3)CN2C(C)=C1 43009827 RGTRSBQTZKBVSB-HXUWFJFHSA-N 330.431 4.525 0 1 EJAF Clc1cccc(O[C@@H](c2cccnc2)[C@@H]2CCCNC2)c1Cl 43015950 RILKVQPDTVTHBN-DYVFJYSZSA-N 337.250 4.508 0 1 EJAF CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CN(C)C)CC[C@@H]12 49116152 PSFHKVUXRUBGQI-OEBXLPCGSA-N 341.539 4.989 0 1 EJAF O=C(C1CCC1)N1CCC[C@H]1c1ccc(-c2cccc(Cl)c2)nc1 72176637 PQDMOMITSWRZAF-IBGZPJMESA-N 340.854 4.866 0 1 EJAF O=c1cc(-c2ccccc2)[nH]n1-c1c(Cl)cc(Cl)cc1Cl 100659064 KDKBXELHIQEGSA-UHFFFAOYSA-N 339.609 4.793 0 1 EJAF CCCOC(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 103227101 SIGYNICWUVIPKP-JPVHLGFFSA-N 342.479 4.818 0 1 EJAF CCCCCCOC[C@H]1[C@@H]2CC[C@H](O2)[C@H]1CCCCCCC(=O)O 142497364 ISYHYONVOYIEAJ-RDGPPVDQSA-N 340.504 4.802 0 1 EJAF OCc1ccc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2c1 587050134 OQLHWXVEKPHFHZ-WDEREUQCSA-N 333.218 4.633 0 1 EJAF Fc1c(Br)cc2[nH]c(-c3ccc(Cl)cc3)nc2c1F 587068853 DQBTXDJFBCOWNU-UHFFFAOYSA-N 343.558 4.924 0 1 EJAF Fc1ccc(-c2ccccc2-c2nc3nc(Cl)c[nH]c-3n2)cc1F 587144774 FQBXCPHSQWDDQL-UHFFFAOYSA-N 342.736 4.570 0 1 EJAF Fc1cc(Cc2cnc3cccc4c3c2CC4)ccc1OC(F)F 587210893 YONSOALZSDTYHU-UHFFFAOYSA-N 329.321 4.665 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc(C)c(OC)cc1C)CC2=O 587484297 XSHVTTHFWPJOIH-FQEVSTJZSA-N 340.419 4.677 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc3cnccc3s1)CC2=O 587496718 SWNCTHIVTWBYRA-INIZCTEOSA-N 339.416 4.661 0 1 EJAF Cc1ccccc1-c1cccc2cc(CNCCCC(=O)O)sc12 1772606921 FAQQWLOPBMREGY-UHFFFAOYSA-N 339.460 4.831 0 1 EJAF CC(C)=CCCC(C)=CCCC(C)=CCSC[C@@H](N)C(=O)O 2356357544 SYSLNQMKLROGCL-QGZVFWFLSA-N 325.518 4.551 0 1 EJAF CN[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356431774 DUTRRAKUNDUIQG-PMDRVGQRSA-N 331.544 4.534 0 1 EJAF CCCCCCC1=NO[C@@H](c2ccccc2)[C@H]1C(=O)NCCCC 4213759 HEWIYVZLMDJHIR-OALUTQOASA-N 330.472 4.617 0 1 EJAF O=C(CCCOc1ccc(OCc2ccccc2)cc1)C(F)(F)F 34029140 WWLWZCBQDMMQQB-UHFFFAOYSA-N 338.325 4.556 0 1 EJAF O=C(Nc1ccccc1)c1nn(-c2ccc(Cl)cc2)c2ccccc12 72177080 MZIFHZHNHRTPKF-UHFFFAOYSA-N 347.805 4.931 0 1 EJAF OC1=C2C(=Nc3ccnn3[C@@H]2c2ccc(Cl)c(Cl)c2)CCC1 100791635 MNTFTIKPZWIQAV-MRXNPFEDSA-N 334.206 4.861 0 1 EJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC=C2c1c[nH]cn1 253648889 YFXHASVNZFBIDX-IYUJAYFOSA-N 338.495 4.727 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccs1)(C1CCCC1)O2 587414229 RSXIJLHWJGBCOG-LJQANCHMSA-N 327.449 4.690 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)cc1CC)CC2=O 587481120 PPOORCBYCXBTRK-FQEVSTJZSA-N 340.419 4.622 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CCc3cc(C)c(C)cc31)CC2=O 587483231 PXAYFIJJWKPJJJ-JOCHJYFZSA-N 336.431 4.768 0 1 EJAF CCCCCC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601112 DTUGUFQSIDWIQS-SJLPKXTDSA-N 326.392 4.693 0 1 EJAF C[C@@H]1CCC[C@@H](C)C12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587601568 DOEMQRNCJLWNDD-HBUWYVDXSA-N 338.403 4.549 0 1 EJAF CC[C@H](C)C[C@]1(c2ncco2)NCCc2c(Cl)cc(Cl)cc21 963112381 PHJVBDZZZIECEE-GTNSWQLSSA-N 339.266 4.807 0 1 EJAF COC(=O)C[C@H](C)CC[C@@H]1C(CO)=CC[C@@H]2C(C)(C)CCC[C@@]12C 2356587228 CRTWDPYMPNVZDD-FLTJSSMESA-N 336.516 4.737 0 1 EJAF CC[C@H](O)[C@H](C)CCCC=CC[C@H](O)C(C)=Cc1csc(C)n1 2356665224 YOYVHKGMPQHDRT-CCKFTAQKSA-N 337.529 4.739 0 1 EJAF CSc1ccc(CN2CC[C@@](C)(Oc3ccccc3F)C2)cc1 61906070 CIMINHLSOFDDSO-LJQANCHMSA-N 331.456 4.591 0 3 EJAF O[C@H](c1ccc(F)c(F)c1)c1nc(-c2ccc(Cl)cc2)cs1 61929002 XCHMWVLPAYVBRJ-OAHLLOKOSA-N 337.778 4.823 0 3 EJAF COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(Cl)c1 13823933 ZTKGWSMDUAPFEZ-WAYWQWQTSA-N 334.799 4.545 0 1 EJAF O=C(O)/C=C1\CCC[C@H](/C=C\[C@@H](O)CCCCc2ccccc2)C1 27618135 RLDLTNJPMLRXPH-OOPLATCOSA-N 328.452 4.518 0 1 EJAF COc1nc2ccc(Cl)cc2c(-c2ccccc2Cl)c1CCO 66097659 OBHNDJALCFXREI-UHFFFAOYSA-N 348.229 4.752 0 1 EJAF O=C(Nc1ccccc1)Nc1ccc(NCc2cccc(O)c2)cc1 71295652 YXFUBKMWUWKJSR-UHFFFAOYSA-N 333.391 4.648 0 1 EJAF CC/C=C(\c1cc(OC)cc(OC)c1)c1ccc(OC)c(OC)c1 73196163 KXDONKIVGKQQSS-WSVATBPTSA-N 328.408 4.563 0 1 EJAF COc1ccc(Nc2nccc3c2cc(-c2ccccc2)n3C)cc1O 74387152 KJWQLTGUWPDTGK-UHFFFAOYSA-N 345.402 4.698 0 1 EJAF COc1cc(N[C@H](C)CCCCNC(C)C)c2nccc(C)c2c1 84738848 LGBRZUSOZNJACC-MRXNPFEDSA-N 329.488 4.521 0 1 EJAF Clc1ccc([C@H](Cn2ccnc2)OCc2cccnc2)c(Cl)c1 299832458 LZLUUFLNJANHEW-KRWDZBQOSA-N 348.233 4.543 0 1 EJAF CSc1ccc2nc(-c3cccc(NC(=O)C(C)(C)C)c3)[nH]c2c1 587242020 NNLJDSIEVNGEBI-UHFFFAOYSA-N 339.464 4.936 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc(F)cc(Cl)c1)CC2=O 587468461 VFSCPWFFMWHMQF-QGZVFWFLSA-N 334.774 4.844 0 1 EJAF Cc1cc(Cl)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1O 587505141 YJWCJDPOTHZVGH-SFHVURJKSA-N 342.822 4.939 0 1 EJAF COc1ccc(-c2[nH]c3c(C)cc(Cl)cc3c2CN(C)C)cc1 587624352 HGGQNLGPYKQKQF-UHFFFAOYSA-N 328.843 4.867 0 1 EJAF CC(C)CC[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587813909 QLKBNOSQGFARMY-BZNIZROVSA-N 328.269 4.774 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@@H]2C(C)(C)C)N1 587817712 AIXGPCVHAZKMIR-OMXAPOSASA-N 340.280 4.774 0 1 EJAF CCCC/C=C\[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587821062 SRGTYKHVCVMEDS-ZEWCDIPDSA-N 326.253 4.910 0 1 EJAF CC(C)C[C@H](C)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587821846 YKHYBYOZFRALHL-LYOVBCGYSA-N 328.269 4.846 0 1 EJAF CC/C=C\CC[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587821945 YXGSAWLPVAXNRY-FSUNMAJESA-N 326.253 4.910 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@@H](C)[C@H](C)C2)N1 587822112 IQRQPLQHFNTZLC-BDBYMAIGSA-N 340.280 4.774 0 1 EJAF C[C@]1(O)CC[C@@H]2[C@@H]3CC=C4C(F)(F)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356321219 XRZWBBRIKOQLPC-XECKFHFDSA-N 338.438 4.515 0 1 EJAF C[C@@H](Cc1cccc(Br)c1)NCCCc1ccccc1 13735972 NHJVAVYZOZXLHF-HNNXBMFYSA-N 332.285 4.603 0 1 EJAF CCCCCOCC[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 26403319 FPOXAAIVOYSOPE-IBKHCUKWSA-N 338.488 4.578 0 1 EJAF CCc1noc(CC)c1CCCCCCOc1ccc(C(=O)O)cc1 27850952 LQELPXUARRYFBK-UHFFFAOYSA-N 345.439 4.680 0 1 EJAF Cc1cc(Nc2n[nH]c3ncc(F)cc23)nc(-c2ccccc2)c1C 43199864 RAUNAZYXRMQIJT-UHFFFAOYSA-N 333.370 4.519 0 1 EJAF COc1cccc(-c2cc3c(Nc4ccccc4)nccc3n2C)c1 74386979 ONRJJZVWIOJVIO-UHFFFAOYSA-N 329.403 4.993 0 1 EJAF CC[C@H](C)Cn1c(C2CC2)nc2c(NCc3ccc(C)cc3)ncnc21 82179400 RIXWZGMYMISGBA-AWEZNQCLSA-N 349.482 4.670 0 1 EJAF C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCc1ccccc1 100750383 NJUNEVWBOUTAKR-PDIWNELESA-N 335.491 4.549 0 1 EJAF CCC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1c1ccc3cc(CC)ccc3c1)N2C 100787261 QOVJLYZOGHRTLX-VVSUKSJXSA-N 335.491 4.948 0 1 EJAF Cc1ccc(-c2ccc(-c3nc4c(C(=O)O)cc(F)cc4[nH]3)cc2)o1 586902156 AYOVRLXYALFQIM-UHFFFAOYSA-N 336.322 4.636 0 1 EJAF Cc1cnccc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586988338 PMAVGJMYDPZDOL-UHFFFAOYSA-N 338.366 4.522 0 1 EJAF CCc1ccc(-c2nc(-c3nc4cc(Cl)cnc4[nH]3)cs2)cc1 587015063 DELKTWIWZFWJLU-UHFFFAOYSA-N 340.839 4.964 0 1 EJAF CCc1ccc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1 587133913 DURSUWGCDUEAKZ-XQRVVYSFSA-N 338.279 4.991 0 1 EJAF C[C@@H](Oc1ccc(F)cc1)c1nc2cc(Cl)c(Cl)nc2[nH]1 587168627 JWFLKGIHMVAMIH-SSDOTTSWSA-N 326.158 4.544 0 1 EJAF Cc1c2c(nc3ccc(N4CCCCC4)cc13)-c1c(N)cccc1C2 587212782 QYDJEXBFJATUGY-UHFFFAOYSA-N 329.447 4.687 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](C(c1ccccc1)c1ccccc1)O2 587404537 FUSNMQPHHBKTSC-NRFANRHFSA-N 343.426 4.743 0 1 EJAF Cc1cccc([C@@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)c1 587407287 ZJUSFPNKVGEWMJ-QHCPKHFHSA-N 343.426 4.795 0 1 EJAF CCSc1ccccc1[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587409054 JUSXTUPEFASZKR-LJQANCHMSA-N 327.449 4.570 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(C)(C)[C@H]2CC[C@]1(C)C2 587479736 IYFKWAQTIHUACX-JDORSLCVSA-N 328.452 4.895 0 1 EJAF CSCc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1 587532033 KKZVTUZATPOXFB-SFHVURJKSA-N 328.433 4.728 0 1 EJAF CCC(C)(C)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598837 CAAKYMGLBDFOED-JXFKEZNVSA-N 326.392 4.549 0 1 EJAF CC(C)(C)OC(=O)NCCc1nc(-c2cccc(Cl)c2)cs1 587920448 LBWVJBZUEARHNK-UHFFFAOYSA-N 338.860 4.531 0 1 EJAF CCOC(=O)c1ccc2nc([C@H](CC)O[C@@H]3CCC[C@H](C)C3)[nH]c2c1 587952742 WONDRARSTYOHQX-JOQOYGCGSA-N 344.455 4.786 0 1 EJAF Cc1cc2c(c(C(C)C)c1O)CC[C@@H]1[C@@](C)(C(=O)O)CCC[C@]21C 685935793 VMWHHCFBLVWPGP-DQLDELGASA-N 330.468 4.919 0 1 EJAF biogenic,in-vitro O=C(O)c1cccc(Sc2nc3cc(Cl)c(Cl)cc3[nH]2)c1 1772619278 LQPMUWJSMPISMF-UHFFFAOYSA-N 339.203 4.719 0 1 EJAF c1ccc(-c2nc(C3CC3)cc([C@H]3COC4(CCCCC4)O3)n2)cc1 1857548626 DRBDAVCYAJGMJY-LJQANCHMSA-N 336.435 4.769 0 1 EJAF C[C@H](Oc1cc(-c2cccnc2)cnc1N)c1cc(F)ccc1Cl 1911574984 LBVLZVFJUZLHKV-NSHDSACASA-N 343.789 4.658 0 1 EJAF CC=C(C)[C@@H]1C(C)=C[C@]2(C)[C@@H]1[C@@]2(C)c1oc(OC)c(C)c(=O)c1C 2356388041 OKDKLSPNJQEUHT-JKMAKKBCSA-N 328.452 4.701 0 1 EJAF COc1ccc2c(c1CC=C(C)C)OC[C@@H]1c3ccc(O)cc3O[C@H]21 2356712116 QKPZTMFVCXJEEK-DYESRHJHSA-N 338.403 4.519 0 1 EJAF Cc1ccc(N[C@@H]2c3ncccc3C(=O)N2c2ccccc2C)cc1C 4057082 RJNALNLVWNTURM-NRFANRHFSA-N 343.430 4.778 0 3 EJAF CCCN[C@@H](CC)Cc1ccc(OC)c(OCCc2ccccc2)c1 1544092 PXSSCTFSGMPCKZ-FQEVSTJZSA-N 341.495 4.637 0 1 EJAF C1=C(c2c[nH]c3ccccc23)CCN(CCCCc2ccncc2)C1 26667815 WOVOLFXUPUQCAS-UHFFFAOYSA-N 331.463 4.675 0 1 EJAF CN(C)C[C@@H]1CCc2cccc3c4c(n1c23)-c1ccccc1SC4 28096163 OSAGWDXLTCRPFK-HNNXBMFYSA-N 334.488 4.963 0 1 EJAF Cc1cccc(C(=O)/N=c2\sc(C(C)(C)C)c(C)n2CC2CC2)c1 28954328 FJDYNPKYYPRTNY-VZCXRCSSSA-N 342.508 4.615 0 1 EJAF c1ccc2c(c1)ccn2-c1nc(N2CCCCC2)nc2ccccc12 40380392 CDNRORVRHJSELB-UHFFFAOYSA-N 328.419 4.564 0 1 EJAF N[C@H](Cc1cc(F)ccc1F)c1ccc(-c2ccncc2Cl)cc1 40394735 VNBJBRMNEWHOQK-LJQANCHMSA-N 344.792 4.923 0 1 EJAF Cn1c(-c2ccc(F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1 40846272 UYAYFLIYMDGFPR-UHFFFAOYSA-N 341.817 4.745 0 1 EJAF O=C1NC[C@H](c2ccc(Cl)c(Cl)c2)[C@@H]1c1ccccc1Cl 96929873 DARUNLRORREIKV-ABAIWWIYSA-N 340.637 4.644 0 1 EJAF Cc1ccc(-c2cc([C@H](O)C[C@H]3CCCCN3)c3ccccc3n2)cc1 169334804 LBYJCUPVTZVJIM-WZONZLPQSA-N 346.474 4.776 0 1 EJAF COc1cccc(-c2cc(N[C@H]3CCCc4ccccc43)nc(C)n2)c1 215799907 QUXWHQILHNFPCI-FQEVSTJZSA-N 345.446 4.950 0 1 EJAF C/C=C/c1cc(OC)c2c(c1)[C@@H](C)[C@H](c1ccc(OC)c(O)c1)O2 238758928 MKWRZRSZWLGZKK-OTBILJLCSA-N 326.392 4.680 0 1 EJAF COc1cccc2nc(CCCOc3ccc(Cl)cc3C)[nH]c12 587066071 HDAFXOJPNFTWRH-UHFFFAOYSA-N 330.815 4.545 0 1 EJAF COc1cc2c3c(c1)O[C@@](c1ccccc1C)(C(C)(C)C)[C@@H](C2)C3=O 587445140 ZECATTUECMNPRT-HTAPYJJXSA-N 336.431 4.693 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(C[C@@H]1C[C@H]3CC[C@H]1C3)CC2=O 587478020 ANJXNYVOIOZEFD-BOLFOIPXSA-N 328.452 4.895 0 1 EJAF O=C1C[C@@H](c2cccc(C(F)(F)F)n2)Oc2c1ccc1c2CCCC1 587510905 ZDCJFTSSAHFCSC-INIZCTEOSA-N 347.336 4.686 0 1 EJAF Fc1cnc2[nH]c(/C=C\c3ccc(OCc4ccccc4)cc3)nc2c1 587783665 DQUPMTWYNWUDJH-FLIBITNWSA-N 345.377 4.846 0 1 EJAF COc1ccccc1-c1ccc(-c2nc3ncc(Cl)cc3[nH]2)cc1 587931669 LWQYCCGRFKRPOC-UHFFFAOYSA-N 335.794 4.954 0 1 EJAF COc1ccc(-c2ncccc2-c2nc3cc(Cl)ccc3[nH]2)cc1 1857606444 QUFDSQBCIXSLJV-UHFFFAOYSA-N 335.794 4.954 0 1 EJAF COc1cccc([C@H](O)c2nc(-c3cc4ccccc4o3)cs2)c1 61902184 FEZLUHVPYXCDBL-SFHVURJKSA-N 337.400 4.647 0 3 EJAF O[C@H](c1ccc(Cl)c(Cl)c1)c1nc(-c2cccc(F)c2)c[nH]1 61905536 FYYXMQKWJSFSNJ-OAHLLOKOSA-N 337.181 4.604 0 3 EJAF Cc1cccc(CNc2nc3cnc(-c4ccc(F)cc4)cc3n2C)c1 74387429 WXOPYFVDNZDMRN-UHFFFAOYSA-N 346.409 4.695 0 3 EJAF CO[C@]12CC[C@H](C)[C@@](C)(CCc3ccoc3)[C@@H]1CCC=C(C(=O)O)C2 14679524 FHSKZHHIRVMNIC-MEGFKASBSA-N 346.467 4.845 0 1 EJAF biogenic c1ccc(Nc2ccc([C@@H](c3ccccc3)n3cncn3)cc2)cc1 40845064 DKSITUPJKCBVEJ-OAQYLSRUSA-N 326.403 4.659 0 1 EJAF CC[C@H](C(=O)Nc1ccccc1N1CCCC1)c1cccc(F)c1 95555337 ZSPIFWDDMSPGJN-KRWDZBQOSA-N 326.415 4.558 0 1 EJAF O=C(CCCOc1ccccc1OCc1ccccc1)C(F)(F)F 115388641 UXOYVNQSDBKREF-UHFFFAOYSA-N 338.325 4.556 0 1 EJAF CC/C=C\[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12 118920933 XWXPYFOXMZUJSC-DBEOULSLSA-N 330.512 4.617 0 1 EJAF CNc1nnc(-c2ccc3[nH]cc(-c4ccc(F)cc4F)c3c2)s1 204775737 KYRUZUVASMOUCI-UHFFFAOYSA-N 342.374 4.673 0 1 EJAF O=C(Nc1ccc(-c2ccc(F)cc2F)cc1F)c1ccccc1O 299819976 GNRMBWKGYMSSBS-UHFFFAOYSA-N 343.304 4.729 0 1 EJAF Cc1ccc(-c2ccc(-c3nc4cc(F)c(C(=O)O)cc4[nH]3)cc2)o1 586902886 HTAGOZCLPBIGFA-UHFFFAOYSA-N 336.322 4.636 0 1 EJAF Brc1ccc2nc(CSCc3ccsc3)[nH]c2c1 587024980 DGVQORSZRJCKFX-UHFFFAOYSA-N 339.283 4.820 0 1 EJAF Cc1cnc(Cl)c2[nH]c(-c3coc(-c4ccccc4Cl)n3)nc12 587062106 BYTDFDKTBBRXJL-UHFFFAOYSA-N 345.189 4.895 0 1 EJAF COc1cc(Cl)ccc1-c1nc2cc(Cl)c(F)c(F)c2[nH]1 587066983 XMNWSHZPOGQSOW-UHFFFAOYSA-N 329.133 4.824 0 1 EJAF CC(=O)C(C)(C)c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587099503 LIJZOPDUWAULHP-UHFFFAOYSA-N 329.399 4.621 0 1 EJAF Cc1cc(Br)cc2nc(CCc3ccccc3F)[nH]c12 587151397 XZJDDCPTPPSSBP-UHFFFAOYSA-N 333.204 4.558 0 1 EJAF COc1ccc(NC(C)(C)c2nc3ccc4nc(C)ccc4c3[nH]2)cc1 587201549 RPVFUQSESFBYRB-UHFFFAOYSA-N 346.434 4.775 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)COc1ccccc1C3 587209704 SHHCUBYDHDDTTR-UHFFFAOYSA-N 349.389 4.929 0 1 EJAF c1cc2c3c(cc(-c4ccc(OC5CCOCC5)cc4)nc3c1)CC2 587216206 WFONEMIXVUUOHK-UHFFFAOYSA-N 331.415 4.558 0 1 EJAF CC1(C)CC[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587350121 HHSAJLALXKYMEU-NQIIRXRSSA-N 340.394 4.839 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(SC(F)F)cc1)O2 587380823 BFNIQEXXXOLVCZ-OAHLLOKOSA-N 335.375 4.598 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C(F)(F)F)ccc1C)O2 587381711 JZTAIVNHBFVBLI-MRXNPFEDSA-N 335.325 4.611 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CCc3ccccc3[C@@H]1C)CC2=O 587483682 RKXWKOFINBGLIK-FPTDNZKUSA-N 336.431 4.799 0 1 EJAF C[C@]1(c2cc3ccccn3c2)CC(=O)c2ccc3c(c2O1)CCCC3 587519198 WQIKBGAKTMIJNV-JOCHJYFZSA-N 331.415 4.699 0 1 EJAF Cc1cc(C)cc(OCc2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c1 587565108 WNPYCIBXWXPCLJ-UHFFFAOYSA-N 338.304 4.917 0 1 EJAF Cc1cc(Cl)cc2c(C(=O)c3ccncc3)c(C(F)(F)F)[nH]c12 587624220 GGJRGFRUYMJORX-UHFFFAOYSA-N 338.716 4.775 0 1 EJAF Fc1ccc2c(c1)-c1cc(n(-c3ccc(-c4ccccc4F)nn3)n1)O2 587873747 IUFBNVYIOYAFPX-UHFFFAOYSA-N 348.312 4.380 0 1 EJAF Cc1cccc(-c2cn3c(-c4ccc(N(C)C)cc4)cnc3cn2)c1C 1857611557 VFVDPGFXENFGPM-UHFFFAOYSA-N 342.446 4.746 0 1 EJAF O=C1c2c(cccc2OCc2ccccc2)C[C@H]1Cc1ccc(O)cc1 1857638078 FMVBUFFZMRGXDU-LJQANCHMSA-N 344.410 4.569 0 1 EJAF CCCCC=CCCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O 2356664391 STBFZRMOGBUGJO-FXAWDEMLSA-N 339.520 4.920 0 1 EJAF COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(O)c(C(C)C)c3CC[C@@H]21 6256943 VEJJMTHWRMKGKN-IOMROCGXSA-N 330.468 4.699 0 1 EJAF biogenic CO[C@H](c1cc(C)on1)c1ccccc1COc1cc(C)ccc1C 103171620 AMALHCVCSRTIPR-NRFANRHFSA-N 337.419 4.915 0 1 EJAF O=C(O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2F)nc1 113897421 JYWVAROGPXKKLF-UHFFFAOYSA-N 349.365 4.602 0 1 EJAF CO[C@H]1CC(=O)O[C@@H](CC/C=C/C=C\[C@@H](C)/C=C/C(C)=C/Cl)C1 238766803 KFNVLQJKDKXBGS-FZWPSKCXSA-N 338.875 4.935 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(c1cccc(CC(C)C)c1)[C@@H](C2)C3=O 587445279 JFKMNIWNVPOUJT-AVRDEDQJSA-N 336.431 4.557 0 1 EJAF COc1cc2c3c(c1)OC1(CCC(c4ccccc4)CC1)[C@@H](C2)C3=O 587447284 PHIPHJWOFDZQLJ-TUAABQIMSA-N 334.415 4.539 0 1 EJAF Cc1cc(Cl)cc2c([C@@](C)(O)C(F)(F)F)c(C(F)(F)F)[nH]c12 587624955 XBFHDCRFKRRMBD-LLVKDONJSA-N 345.670 4.918 0 1 EJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccccc1 587865911 OWLNANLDUTYTOU-UHFFFAOYSA-N 332.325 4.957 0 1 EJAF COc1ccc2nc([C@@H](Cc3ccccc3)c3ccccc3)[nH]c2c1 587954826 AYMGERXNYXYLJO-IBGZPJMESA-N 328.415 4.946 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@]12C=C(C)N(C)c1ccc(N)cc12 963259649 SFCOTNRUFGKJJY-MWTRTKDXSA-N 347.506 4.523 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC=C4C(F)(F)C(=O)CC[C@@]43C)[C@H]1CC[C@@]2(C)O 2356321218 XRZWBBRIKOQLPC-DWJJEMNPSA-N 338.438 4.515 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1[C@H](O)C=C(C)C[C@@H]21 2356550484 URRJUSLCXVXZOX-VPWXQRGCSA-N 330.468 4.707 0 1 EJAF CO[C@H]1OC[C@@]2(C)CCC[C@@]13c1cc(O)c(C(C)C)cc1CC[C@@H]23 66102663 UBQQOJDZHPQINO-BURNTYAHSA-N 330.468 4.509 0 1 EJAF in-vitro C[C@@H](C(=O)Nc1ccc([C@H]2CCCNC2)cc1)c1ccc(Cl)cc1 117726084 VUJSBZQFELIDDS-PBHICJAKSA-N 342.870 4.549 0 1 EJAF O=c1[nH]c2cc(-c3ccccc3)nn2c2cc(-c3ccccc3)ccc12 169350965 VCTOUVHJLOURTI-UHFFFAOYSA-N 337.382 4.510 0 1 EJAF C/C(O)=C/CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@H](C)[C@@]12C 238750710 GTBPCZMOJPRRIW-HBYOXYBFSA-N 346.423 4.663 0 1 EJAF Cc1ncsc1CCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 587027130 PNBWCSCPVNFVGS-UHFFFAOYSA-N 345.777 4.785 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)cc1Cl)CC2=O 587462819 QXKVTHLNSTXNTC-GOSISDBHSA-N 346.810 4.713 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)([C@H](C)Oc1ccccc1)CC2=O 587487454 VUMDJWJTPOXQRE-QKKBWIMNSA-N 340.419 4.536 0 1 EJAF O=C(O)Cc1c(-c2cc(Cl)ccc2Cl)[nH]c2cccc(F)c12 587633326 ZZRZCGJLVNYTDF-UHFFFAOYSA-N 338.165 4.908 0 1 EJAF CC[C@@H](C)c1ccc2[nH]c(-c3cnn(C)c3)c(C(=O)C(F)(F)F)c2c1 587640318 HGHHRKBSIWVSPY-SNVBAGLBSA-N 349.356 4.827 0 1 EJAF CCCCCC(=O)Oc1ccc(/C=C/C(=O)O)cc1CC=C(C)C 1857554721 MYLHYIBMEPENHL-JLHYYAGUSA-N 330.424 4.779 0 1 EJAF COc1ccc([C@@H]2c3ccc(OC)cc3O[C@H]2c2ccccc2)cc1 1857750137 RXJWTCAOQRRNIR-YADHBBJMSA-N 332.399 4.969 0 1 EJAF CN[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@@H](C)NC)C1 2356675830 HOPSETDNZAGIKW-SCTSSVBTSA-N 346.603 4.841 0 1 EJAF O=C(Nc1cc(C2CCC2)no1)Nc1cccc(Cl)c1Cl 3834007 BXXVKROPVWDGCX-UHFFFAOYSA-N 326.183 4.893 0 1 EJAF CCCCn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21 27761655 ZOLSZHJQPOHFIU-UHFFFAOYSA-N 326.271 4.610 0 1 EJAF C[C@@H]1CC(c2c[nH]c(-c3ccc(F)cc3)c2-c2ccncc2)=CCN1C 34008027 KATGXKGSQXAWIA-OAHLLOKOSA-N 347.437 4.990 0 1 EJAF COc1ccnc(Nc2ccc(Cl)c(Oc3ccccc3C)c2)n1 35010634 MLEOIVVWHHWZRH-UHFFFAOYSA-N 341.798 4.983 0 1 EJAF C(=C/c1cncc(OCCc2c[nH]c3ccccc23)c1)\c1ccncc1 63540180 QXSWYUAVQZDEEH-AATRIKPKSA-N 341.414 4.750 0 1 EJAF C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@H]4CCCC[C@]34C)[C@@H]1CC=C2n1ccnc1 141049541 PDZILUWTBPMNMI-HCAZBCROSA-N 340.511 4.738 0 1 EJAF Cc1ccc(C(=O)[C@H]2[C@@H](c3ccc(C)cc3)C[C@@H]3CC[C@@H]2N3C)cc1 169366555 BFSSCUMAEUQXSV-LRSLUSHPSA-N 333.475 4.753 0 1 EJAF Clc1ccc2c(c1)-c1nc3cc(Br)ccc3n1CCO2 299854942 APFODUXRQCQUFT-UHFFFAOYSA-N 349.615 4.512 0 1 EJAF CC(C)c1cc(-c2nc3nc(Cl)c[nH]c-3n2)c(O)c(C(C)C)c1 586895994 FMHOWZASUFMLAS-UHFFFAOYSA-N 330.819 4.577 0 1 EJAF Clc1cnc(Cl)c2[nH]c(CCc3cc4ccccc4o3)nc12 586902925 CURZOSOPGOCMSU-UHFFFAOYSA-N 332.190 4.796 0 1 EJAF COc1cc(/C=C/c2nc3ccccc3[nH]2)ccc1Br 586975803 FXMCMAFCCRWLBD-VQHVLOKHSA-N 329.197 4.504 0 1 EJAF CC(=O)Nc1ccc(Cl)c(-c2nc3cc4ccccc4cc3[nH]2)c1 587050794 QRXJJUZSNLPXJK-UHFFFAOYSA-N 335.794 4.995 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C)n(C3CCCC3)c1C)O2 587391772 YRHLUFPBRAMGKH-HXUWFJFHSA-N 338.451 4.817 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccccc3)cc1)O2 587405880 NXIZXZCHMYPSNU-OAQYLSRUSA-N 329.399 4.951 0 1 EJAF Cc1nc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)s1 587535493 LNRCOCSSJMHQDN-LJQANCHMSA-N 327.449 4.519 0 1 EJAF COc1cccc(OCc2ccc(-c3nc4nc(C)ccc4[nH]3)cc2)c1 587782582 UWXLOCGDDLQOCO-UHFFFAOYSA-N 345.402 4.521 0 1 EJAF CCC(C)(C)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587812387 QMRCMYXJMORPCL-HWPZZCPQSA-N 328.269 4.774 0 1 EJAF Cc1ccc(F)c(-c2cc(F)cc([C@@H](CC(=O)O)c3ncco3)c2)c1 1772589679 JBPXFARALSCQGK-MRXNPFEDSA-N 343.329 4.535 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)C1=CC=C2n1ccnc1 1772647128 WXFKLNMJCQPMSE-VBWHVVDUSA-N 338.495 4.658 0 1 EJAF C[C@H]1CN(CC2CCCCC2)CCCN1Cc1ccc(Cl)cc1 1772656795 XQQMPCBIVLIOFP-KRWDZBQOSA-N 334.935 4.817 0 1 EJAF CCCCC[C@@]1(O)C(=O)Nc2ccc(Nc3ccc(Cl)cc3)cc21 1857593500 CONVALDPLJMJCI-IBGZPJMESA-N 344.842 4.804 0 1 EJAF COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)cc(C(C)C)c3CC[C@@H]12 1857652692 ANZJSAAGZJPICG-NRSPTQNISA-N 330.468 4.699 0 1 EJAF Cn1cc(-c2cc(-c3cn(C)c4ccccc34)[nH]n2)c2ccccc21 28824898 YHFOLFSLWCSZMZ-UHFFFAOYSA-N 326.403 4.727 0 1 EJAF O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2)nc1 39263374 GONKDWMMEVEWTQ-UHFFFAOYSA-N 338.407 4.765 0 1 EJAF CC(C)CCOc1ccc(-c2cnc(N)nc2-c2ccccc2O)cc1 40394044 GDCMOOYMLKCFIC-UHFFFAOYSA-N 349.434 4.523 0 1 EJAF CC1(C)OCC(=O)Nc2ccc(-c3cc(Cl)cc(Cl)c3)cc21 40423949 HBPAPIGFDDVBTN-UHFFFAOYSA-N 336.218 4.864 0 1 EJAF FC(F)(F)Oc1ccc(Nc2ncc(Br)s2)cc1 62232827 DWHXSOQDXRRHTP-UHFFFAOYSA-N 339.136 4.548 0 1 EJAF CCN1C(=O)[C@@H](Sc2nc3ccccc3o2)c2ccccc2[C@H]1C 95605917 IGHXOUYHWYRADI-PXAZEXFGSA-N 338.432 4.584 0 1 EJAF C/C=C1\C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC[C@@]3(C)O[C@@H]3C[C@@H]12 102982336 RJNXYZVXIUZUGQ-ZQBANDMSSA-N 330.468 4.879 0 1 EJAF Oc1ccc(O)c(-c2cc(-c3ccccc3)nn2-c2ccccc2)c1 103289509 SFVJVESRMFNPEG-UHFFFAOYSA-N 328.371 4.618 0 1 EJAF Cc1ccc(Nc2cnc(-c3ccccc3Cl)nc2)c(C(=O)O)c1 113898480 BKRVHZFLZSOTCI-UHFFFAOYSA-N 339.782 4.547 0 1 EJAF c1ccc(Oc2ccc(CN3C4=NCCN4c4ccccc43)cc2)cc1 299827865 IQZFYHCORMVGLA-UHFFFAOYSA-N 341.414 4.675 0 1 EJAF CCc1oc2ccccc2c1-c1nc2cncc(Br)c2[nH]1 586904138 RPBVYFVIFWHARE-UHFFFAOYSA-N 342.196 4.696 0 1 EJAF COc1cncc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c12 587063704 ZIIOSIKRTXPWCI-UHFFFAOYSA-N 349.821 4.878 0 1 EJAF Cc1ccc(/C=C\c2nc3cc(Br)c(C)nc3[nH]2)cc1F 587146593 RYUOVOKHKUCTQM-WAYWQWQTSA-N 346.203 4.647 0 1 EJAF Nc1cc(-c2nc3ccc(Br)cc3[nH]2)c2ccccc2c1 587251495 GSFSHUHFTKJYGY-UHFFFAOYSA-N 338.208 4.728 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1c(C)[nH]c4c(C)ccc(C)c14)[C@@H](C2)C3=O 587438996 SPYZAOLPDVNKJV-OYHNWAKOSA-N 347.414 4.590 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(C)(C)[C@@H]2CC[C@@]1(C)C2 587479742 IYFKWAQTIHUACX-UBWHGVKJSA-N 328.452 4.895 0 1 EJAF O=C1CC2(CC(c3ccccc3F)C2)Oc2c1ccc1c2CCCC1 587501830 FYEPIPDFDGNMJI-UHFFFAOYSA-N 336.406 4.986 0 1 EJAF O=C1C[C@H](c2ccc(O)c(Cl)c2)Oc2c1ccc1c2CCCC1 587505883 MABRZKXNUMOYBK-GOSISDBHSA-N 328.795 4.631 0 1 EJAF CCc1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587821257 UIXBKAAXWZGPQE-ZMZPIMSZSA-N 348.259 4.774 0 1 EJAF COc1cccc2cc3c(nc12)[C@]1(C=C(Cl)CC(C)(C)C1)NCC3 963058441 OOXIUAYJKHFXPS-HXUWFJFHSA-N 342.870 4.527 0 1 EJAF O=C(O)CCc1ccc2[nH]c(-c3ccccc3Br)cc2c1 1857636385 KCMHDHTXPXXOBR-UHFFFAOYSA-N 344.208 4.615 0 1 EJAF O=C(Nc1cncc(-c2cc(-c3cccnc3)cs2)c1)C1CCC1 1857775079 ZHYVMENMUIEWQH-UHFFFAOYSA-N 335.432 4.611 0 1 EJAF O=C(O)[C@H]1[C@@H]2C[C@@H]3[C@H](CC=CC=Cc4ccccc4)[C@@H]4[C@@H]3[C@H]2C=C[C@H]14 2356458073 HBOLNRUBYUUVLM-FMZMDBCBSA-N 332.443 4.661 0 1 EJAF Cc1cc(CCCOc2c(C)cc(-c3coc(C)n3)cc2C)on1 6521984 SLPKYEWAKMNCPT-UHFFFAOYSA-N 326.396 4.575 0 1 EJAF in-vivo CC(C)=CC(=O)OCc1coc2c(O)c3c(c(C)c12)[C@@H](C)CCC3 13300410 YVAXLIKNGICRDR-LBPRGKRZSA-N 328.408 4.896 0 1 EJAF biogenic CCC[C@@H](C)n1c(CC)nc2c(-c3ccc(OC)nc3C)ccnc21 13487172 LJMKZYRZWFWGHJ-CYBMUJFWSA-N 338.455 4.734 0 1 EJAF COc1ccc2c(c1)[C@@]13CC[C@H](C)C[C@H]1[C@@H](C2)N(CC1CCC1)CC3 26666094 SXJAZXXHMTXUEE-YWQVJIEVSA-N 339.523 4.800 0 1 EJAF Oc1nc2cnccc2c(O)c1-c1cccc(Oc2ccccc2)c1 29344702 RDWYMSJSJZRVKI-UHFFFAOYSA-N 330.343 4.500 0 1 EJAF Clc1cc(N[C@@H](Cc2ccccc2)c2ccccc2)n2nccc2n1 40893246 CDXMPTUQZHBUNX-KRWDZBQOSA-N 348.837 4.779 0 1 EJAF C[C@@]1(CNC(=O)Nc2ccc(C(F)(F)F)cc2)C[C@H]2CC[C@@H]1C2 72177601 CRVJWFXJPWRUJW-GHJWDPDVSA-N 326.362 4.653 0 1 EJAF C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1cccc(F)c1 73162820 OBFXMZKLWIDMSG-GFCCVEGCSA-N 348.381 4.643 0 1 EJAF CCOc1cccc(-c2cc(NC[C@@H](C)c3ccccc3)ncn2)c1 82162045 QRTYLYNHLYYMJT-MRXNPFEDSA-N 333.435 4.758 0 1 EJAF Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cccc(C=O)c2)n1 141866614 PQOVRYIMWAZLBP-HXUWFJFHSA-N 343.430 4.754 0 1 EJAF CC(C)(C)c1ccc(-c2cnc(N)cn2)cc1OCc1ccccc1 224582161 AUVLOUITKKUURT-UHFFFAOYSA-N 333.435 4.602 0 1 EJAF C/C(=C\C(=O)O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@H]2CC[C@H]1C 238758964 LRMPBLZFXZGSEB-ADZBGDIPSA-N 334.456 4.661 0 1 EJAF COC(=O)[C@H]1CC[C@H]([C@H](C)CCC=C(C)C)[C@@]12CC=C(C)[C@@H](O)C2 238767492 FHMFBFOYYFALJS-LGOLQKBTSA-N 334.500 4.656 0 1 EJAF COc1cc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1OC 586897072 WQVMLIRVBBOEMB-UHFFFAOYSA-N 346.386 4.620 0 1 EJAF COc1cc(C)c(Cl)c(C)c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587377288 VXLLJOUKOWYFNY-INIZCTEOSA-N 345.826 4.563 0 1 EJAF CC[C@H](C)c1ccc(OC)c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587399454 KUYXEGUTROVDLX-RBZFPXEDSA-N 339.435 4.806 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1csc(C(C)C)n1)CC2=O 587493434 HHZQXYOKIWHIEZ-INIZCTEOSA-N 331.437 4.631 0 1 EJAF COc1c(C)cccc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587524233 KSJXSYVBZJOWFZ-QFIPXVFZSA-N 336.431 4.763 0 1 EJAF C[C@]1(CCCCCCC(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587528486 AAOCVIACKWGXNO-NRFANRHFSA-N 344.451 4.715 0 1 EJAF CC(C)c1nc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cs1 587536522 VULPEKBIROWIJW-QGZVFWFLSA-N 327.449 4.852 0 1 EJAF CCc1ccc(CC)n1-c1nn(COc2ccccc2F)cc1Cl 587944583 CRFSPUAGEHPSLT-UHFFFAOYSA-N 347.821 4.628 0 1 EJAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]23CC(=O)C=C[C@@H]2CC[C@@H]13 13558974 NQZXXXBLNLVSLI-RPXRWTQCSA-N 328.496 4.515 0 1 EJAF C/C=C\CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1 26576747 CKOSSGVLLCOXRD-ARJAWSKDSA-N 333.472 4.714 0 1 EJAF Cc1c(C(=O)c2nccs2)oc2cc(-c3ccccc3)cc(O)c12 27522284 GAOCFJFACFNRIL-UHFFFAOYSA-N 335.384 4.801 0 1 EJAF CCC(=O)C(CC/C(C)=C/CCc1ccc2c(c1)OCO2)C(=O)CC 34075042 JQSLRLDJXAMBDX-VIZOYTHASA-N 344.451 4.649 0 1 EJAF CCOP(=O)(OCC)O[C@@H](Nc1ccc(C)cc1)c1ccco1 43118539 RQIDUHGOFUPLLB-MRXNPFEDSA-N 339.328 4.896 0 1 EJAF C[C@@H](C(=O)O)c1ccc(C[C@H]2CCCC2=O)cc1-c1ccc(F)cc1 72107139 VASRVOKCIPXPBF-CZUORRHYSA-N 340.394 4.593 0 1 EJAF Cc1ccccc1-c1nc(N2CCCCC2)ncc1-c1nc(C)c(C)o1 82177425 DTOOUGWKMFOJEI-UHFFFAOYSA-N 348.450 4.714 0 1 EJAF CCCCCNc1ncnc2c1nc(CC(C)C)n2C[C@@H](C)CC 82196866 FBJDAKKHKOXIQY-HNNXBMFYSA-N 331.508 4.673 0 1 EJAF COc1cc(/C=C/c2cc(O)cc(OCC=C(C)C)c2)ccc1O 96910247 IOSFIBMGFUQGCD-SNAWJCMRSA-N 326.392 4.622 0 1 EJAF COc1ccc(-c2cc(Cl)n(-c3cccc(Cl)c3)c(=O)c2)cc1 103220227 DBUIGXKPYRLRMU-UHFFFAOYSA-N 346.213 4.820 0 1 EJAF COc1ccc(-c2nc3cc(-c4csc(C(C)=O)c4)cnc3[nH]2)cc1 103248089 GCGZPJLTXHNZIM-UHFFFAOYSA-N 349.415 4.565 0 1 EJAF Cc1ccccc1-c1ncc(Nc2ccc(C3CC3)cc2C(=O)O)cn1 113898831 IVJUNZNNCDXJKO-UHFFFAOYSA-N 345.402 4.771 0 1 EJAF COc1c(C)cc(-c2ccccc2)cc1C(=O)N[C@H]1CC[C@H](C)CC1 299861168 KRGFHHINRCXTQO-RHDGDCLCSA-N 337.463 4.979 0 1 EJAF Cc1ccc2ccccc2c1-c1nc2ccc(OCCN(C)C)cc2[nH]1 586883631 MFHDEWXOPZNRHV-UHFFFAOYSA-N 345.446 4.632 0 1 EJAF CCCCC1CCC(c2nc3ccc(S(=O)(=O)CC)cc3[nH]2)CC1 586885043 VAMBSNAWEMENEX-UHFFFAOYSA-N 348.512 4.821 0 1 EJAF O=Cc1cccc(-c2ccc(Cl)c(-c3nc4cnccc4[nH]3)c2)c1 587049005 FZXUIIXMPOXRKI-UHFFFAOYSA-N 333.778 4.758 0 1 EJAF CNc1c(F)cccc1-c1nc2cccc(OCc3ccccc3)c2[nH]1 587135549 HAHOZEGYJYNDNW-UHFFFAOYSA-N 347.393 4.990 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1ccc(O)cc1C3 587205985 GJBWGIAVFXSKLC-UHFFFAOYSA-N 335.362 4.723 0 1 EJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)CN(C)CC3)c1 587362036 AURAHOOERDFBNF-UHFFFAOYSA-N 344.414 4.645 0 1 EJAF Cc1ccc([C@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)cc1 587404657 GPVOVUAHBWTVPR-HSZRJFAPSA-N 343.426 4.795 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cn(C)c3c(C)cccc13)CC2=O 587474380 CXNDRICCAWJDRB-FQEVSTJZSA-N 349.430 4.851 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC(C)(C)Cc2occc21 587480704 KOEYKFYMNDGYHI-NRFANRHFSA-N 340.419 4.771 0 1 EJAF CC(C)(C)C[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599494 GGWCSEBZIKOWQR-UZLBHIALSA-N 326.392 4.549 0 1 EJAF CCC[C@]1(CC(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599626 GZURNWMUDGYMBE-GHTZIAJQSA-N 340.419 4.939 0 1 EJAF CC[C@]1(C2CCCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602827 LHTQUUINMYFDNC-WIYYLYMNSA-N 338.403 4.693 0 1 EJAF C[C@H]1CCC[C@H](C)C12N[C@H](C)Cc1cc(Br)c(F)cc12 587823621 QHJITHXUZPJPSL-SDDRHHMPSA-N 340.280 4.774 0 1 EJAF c1coc(CN2CCc3sccc3[C@H]2c2cc3ccccc3[nH]2)c1 962700342 AXPMCFHVDDSUTP-FQEVSTJZSA-N 334.444 4.970 0 1 EJAF CCc1nc(C)c([C@@]2(C)N[C@@H](CC)Cc3c2[nH]c2ccccc32)s1 962959779 QQQCYPPNXLSXGP-RBZFPXEDSA-N 339.508 4.683 0 1 EJAF C/C=C1/[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](NCC)CC[C@]4(C)[C@H]3CC[C@]12C 1772598408 YKSSCHLSKKEPGG-JYVBJICWSA-N 345.571 4.924 0 1 EJAF C[C@@H]1C[C@@H](C(=O)Nc2nc3cc(F)cc(F)c3s2)CC(C)(C)C1 1857774030 QJGQFNPAENAZET-NXEZZACHSA-N 338.423 4.975 0 1 EJAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]4CCCO[C@@]4(C)CC[C@H]32)C1 2356345632 WIXLMLSHJRVECU-XLXGLBAESA-N 334.500 4.730 0 1 EJAF CC1(C)[C@H](OC(=O)c2ccccc2)C[C@]23CCC[C@](C)(C[C@@H](O)[C@@H]12)C3 16958670 OXQJARXRUUEAIC-CEMPCABHSA-N 342.479 4.589 0 1 EJAF CC[C@H](C)N1Cc2c(nc3ccccc3c2-c2ccccc2F)C1=O 26741908 FJNWEWWWXZMPIK-ZDUSSCGKSA-N 334.394 4.795 0 1 EJAF COc1cc(OCC=C(C)C)c2c(c1)O[C@H](c1ccccc1)CC2=O 49069564 VWRPVOFBFMQHNO-SFHVURJKSA-N 338.403 4.747 0 1 EJAF COc1cccc([C@@H](C)Nc2cc(-c3ccc(F)cc3F)ncn2)c1 82162219 UTTWQJQWPDZRDF-GFCCVEGCSA-N 341.361 4.604 0 1 EJAF c1cc(OCC2CCCC2)c2nc(-c3nnc4ccccn34)ccc2c1 96175027 QLRXMDXARPXKSJ-UHFFFAOYSA-N 344.418 4.514 0 1 EJAF O=C(O)C[C@H](c1cccc(-c2ccc(F)cc2)c1)c1nccs1 221112219 DDQNUQSHVVPORX-MRXNPFEDSA-N 327.380 4.556 0 1 EJAF CC1(C)[C@H]2CC[C@@H](CNc3cc(Oc4ccccc4F)ncn3)[C@H]1C2 299878067 IHOMJDPSZMCNKG-SOUVJXGZSA-N 341.430 4.892 0 1 EJAF Clc1ccc(-c2cc(-c3nc4cnncc4[nH]3)ccc2Cl)cc1 587048110 QWLNXSCEBHRAAU-UHFFFAOYSA-N 341.201 4.994 0 1 EJAF CC(=O)c1ccc2nc(C3CC(F)(c4cccc(F)c4)C3)[nH]c2c1 587131303 CZTXJJDRUMWQOE-UHFFFAOYSA-N 326.346 4.647 0 1 EJAF COc1ccc(NC(C)(C)c2nc3ccc(OC(C)C)cc3[nH]2)cc1 587201962 ZWAJRCBVNOSXCL-UHFFFAOYSA-N 339.439 4.706 0 1 EJAF c1cncc(-c2nc3c(s2)-c2nc4cccc5c4c(c2CC3)CC5)c1 587361197 SFANEVKZMZAUJS-UHFFFAOYSA-N 341.439 4.618 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)([C@@H]1C[C@@H]3C=C[C@H]1C3)O2 587404218 COYDTCRGXCKXCM-QIEVIBBNSA-N 345.442 4.650 0 1 EJAF FC(F)(F)c1cccc2nc(COC/C=C/c3ccccc3)[nH]c12 587781156 QWMLZEVKJZTQBS-VMPITWQZSA-N 332.325 4.812 0 1 EJAF COc1ccc(C)cc1C(=O)CCc1nc2ccc(Cl)c(C)c2[nH]1 587786652 JMEIFYNADJNRHE-UHFFFAOYSA-N 342.826 4.657 0 1 EJAF COc1cc2nc(/C=C/c3ccccc3Oc3ccccc3)[nH]c2cn1 587949617 IYYSKXASQZXVIQ-VAWYXSNFSA-N 343.386 4.929 0 1 EJAF COc1ccc(CN(C(=O)c2ccc3ccccc3c2O)C(C)C)cc1 653718516 SDUPQCRIJRUKSF-UHFFFAOYSA-N 349.430 4.605 0 1 EJAF COc1ccc2c(c1)[C@@]1(CCCC[C@H]1C(=O)C(C)C)N(C(C)C)CC2 962091614 OONHHFGYPSHUFD-UGKGYDQZSA-N 343.511 4.572 0 1 EJAF CO[C@@H]1c2cc(C(C)C)c(O)cc2[C@]2(C)CCCC(C)(C)[C@H]2[C@H]1O 2356421089 YOWARCHJLVBHTP-PXCRPINLSA-N 332.484 4.662 0 1 EJAF CC(C)=CCCC(C)=CCc1c(O)oc2cccc(C=O)c2c1=O 2356833136 IERYNXOAWRDSAG-UHFFFAOYSA-N 326.392 4.546 0 1 EJAF Cc1ccc([C@@H](O)c2nc(-c3ccc4ccccc4c3)c[nH]2)c(C)c1 61907402 MDTYDJNFFZMTSJ-OAQYLSRUSA-N 328.415 4.928 0 3 EJAF COc1cc2c(cc1C(C)C)CC[C@H]1C(C)(C)CCC[C@]21C(=O)O 13302393 JIBLKUQZATYEIK-RXVVDRJESA-N 330.468 4.914 0 1 EJAF biogenic CCCN(CCC)[C@@H]1Cc2cc(F)c(O)cc2[C@H]1c1ccccc1 13642486 KSDXGLRCGSQTHS-TZIWHRDSSA-N 327.443 4.710 0 1 EJAF C[C@@H](c1cc2ccccc2s1)N(O)C(=O)NCc1ccccc1 13762827 OPKMOMLBGMFHNK-ZDUSSCGKSA-N 326.421 4.563 0 1 EJAF Clc1ccc(COC2(c3ccccc3)C[C@@H]3CC[C@H](C2)N3)cc1 45291098 LOPJUGWAODIQIC-YOFSQIOKSA-N 327.855 4.667 0 1 EJAF Cc1nc2c(S(=O)(=O)c3ccccc3)cc3ccccc3c2s1 84669278 JNKHJXFCWHXCSM-UHFFFAOYSA-N 339.441 4.591 0 1 EJAF CC(C)Cc1ccc([C@@H](C)C(=O)OCCCc2cccnc2)cc1 103282079 WMMFROBWCNGSLE-QGZVFWFLSA-N 325.452 4.560 0 1 EJAF CC1(C)[C@H]2C[C@H]1CC[C@@H]2CNc1cc(Oc2cccc(F)c2)ncn1 104930538 SPRYNMUGGOWIFU-CPUCHLNUSA-N 341.430 4.892 0 1 EJAF CCC[C@@]12CCN(CCc3ccccc3)[C@@H](Cc3ccc(O)cc31)[C@@H]2C 169342276 AKDOYHXQOLGUFX-NWVWQQAFSA-N 349.518 4.939 0 1 EJAF CC/C(C)=C\C(=O)O[C@@H]1CC[C@](C)(O)[C@@H]2C=C(C(C)C)CC[C@@]12C 238778941 DHKYJMITSSUPNB-QOZHWTFASA-N 334.500 4.798 0 1 EJAF Nc1ncnc2c1sc1nc(-c3ccc(Cl)cc3Cl)ccc12 299867025 PRDPPBUPABYLQY-UHFFFAOYSA-N 347.230 4.796 0 1 EJAF Cc1ncsc1-c1c[nH]cc1-c1nc2cc(Cl)c(F)cc2[nH]1 587028771 WEWRPPKPMLGMKT-UHFFFAOYSA-N 332.791 4.782 0 1 EJAF FC(F)(F)c1cccc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c12 587079737 GFYRFTGZJIABIF-CYBMUJFWSA-N 338.716 4.911 0 1 EJAF Cc1c(-c2nc3ccnc(Cl)c3[nH]2)cc(-c2ccc(F)cc2)n1C 587165615 GLIMUVYQROTELC-UHFFFAOYSA-N 340.789 4.731 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](CCc1cccc(Cl)c1)CC2=O 587461981 MDNAGZHYIJJFLP-HNNXBMFYSA-N 344.838 4.965 0 1 EJAF O=C1C[C@]2(CCc3ccc(F)cc3C2)Oc2c1ccc1c2CCCC1 587503204 DJNONJYXVKXMMK-JOCHJYFZSA-N 336.406 4.597 0 1 EJAF O=C1C[C@@H](c2ccc3cccnc3c2)Oc2c1ccc1c2CCCC1 587525026 LROHNBZQOUUBHB-NRFANRHFSA-N 329.399 4.820 0 1 EJAF C[C@]1(c2cnc3ccoc3c2)CC(=O)c2ccc3c(c2O1)CCCC3 587527326 SQOWJHPGHGADTJ-OAQYLSRUSA-N 333.387 4.587 0 1 EJAF Cc1ccc(C(C)C)n1C[C@@H](c1cccc(Br)c1)N(C)C 587940235 NOVAFGZUALHPMI-SFHVURJKSA-N 349.316 4.985 0 1 EJAF c1ccc(-c2ccccc2Cc2nc3cc4c(cc3[nH]2)OCO4)cc1 587958412 ATMUAEPYBUIWOL-UHFFFAOYSA-N 328.371 4.549 0 1 EJAF O=[S@@](Cc1cncs1)[C@H](c1ccccc1)c1ccc(Cl)cc1 1857559484 VUCCVUMORSZKOG-VGSWGCGISA-N 347.892 4.835 0 1 EJAF Fc1cccc2c1[C@@H](C1CCN(c3ccccc3)CC1)n1cncc1-2 1857569616 DURRNOMJUBJEMB-OAQYLSRUSA-N 333.410 4.509 0 1 EJAF COc1ccc2[nH]c3c(-c4ccccc4NC(C)=O)cccc3c2c1 1857757316 FCQKBIYUVXPVLQ-UHFFFAOYSA-N 330.387 4.955 0 1 EJAF Cc1ccnc(Nc2nc(-c3cc(-c4ccccc4)no3)cs2)c1 13141362 UOJCZBFEVKUTBZ-UHFFFAOYSA-N 334.404 4.912 0 1 EJAF Cc1ccc(C)c(C(=O)O[C@H](CCN(C)C)c2ccc(Cl)cc2)c1 13684936 ZXXBEWROHLLHGB-LJQANCHMSA-N 345.870 4.807 0 1 EJAF CCc1ccc2c(c1)[C@H]1CCN[C@H](Cc3cccc4ccccc34)[C@H]1N2 26666732 YBYORSQYQNBGFQ-HUVFLSCGSA-N 342.486 4.885 0 1 EJAF Clc1ccc(C2=CCN(CCCCc3ccncc3)CC2)cc1 26673969 QSHYUCHOHNOYKS-UHFFFAOYSA-N 326.871 4.847 0 1 EJAF CO[C@@H]1c2cc(C(C)C)c(O)cc2[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H]1O 28824315 YOWARCHJLVBHTP-YOUFYPILSA-N 332.484 4.662 0 1 EJAF CCc1cnc(-c2cnc(N[C@@H](C)CC)nc2-c2ccco2)s1 82166116 HMAOYHUPFOTBLI-NSHDSACASA-N 328.441 4.633 0 1 EJAF CCc1oc2ccccc2c1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586903052 GTYIGOVLCXDXGF-UHFFFAOYSA-N 342.301 4.860 0 1 EJAF C[C@H](SCc1ccccc1)c1nc2cncc(Br)c2[nH]1 586963079 JOQGJKSFHKEREU-JTQLQIEISA-N 348.269 4.715 0 1 EJAF COc1cc(-c2nc3cc(Cl)c(F)c(F)c3[nH]2)cc(Cl)c1O 587046381 QLJNSGZNBVOCHV-UHFFFAOYSA-N 345.132 4.529 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@@H](OC1CCC1)C3 587106063 DLZUDPZOGQTCNG-SFHVURJKSA-N 327.383 4.613 0 1 EJAF COC1(Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)CCC1 587107800 WCMOMROOWXPNTP-UHFFFAOYSA-N 329.399 4.558 0 1 EJAF CC(=O)c1ccc(-c2cc(-c3nc4c(C)ccnc4[nH]3)ccc2F)cc1 587139437 JICCHXRGVFQWGS-UHFFFAOYSA-N 345.377 4.942 0 1 EJAF O=C1Cc2nc3cccc4c3c(c2[C@@H](c2ccccc2Cl)C1)CC4 587209438 PGDOTUVCKDAHCS-MRXNPFEDSA-N 333.818 4.634 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC3(CCCC3)Oc3ccccc31)O2 587408294 LLMDHADEEBTOTD-QFIPXVFZSA-N 349.430 4.533 0 1 EJAF COc1cc2c3c(c1)O[C@@H](c1ccc(C(F)(F)F)cc1C)[C@@H](C2)C3=O 587422892 VSFSTKAXAYKDPG-KSSFIOAISA-N 348.320 4.511 0 1 EJAF O=C1C[C@@H](c2ccnc3ccc(F)cc23)Oc2c1ccc1c2CCCC1 587507664 NTYSUJXYJPLYRO-NRFANRHFSA-N 347.389 4.959 0 1 EJAF Cc1cc(C)n(C[C@@H](C)c2nc(-c3cc(F)ccc3F)cs2)n1 587921743 WBEPOTJPDAVWCV-SNVBAGLBSA-N 333.407 4.705 0 1 EJAF CCC[C@]1(CC(=O)C2CC2)NCCc2cc(-c3ccccc3)ccc21 962659768 AFDBVEKGAWQIBE-HSZRJFAPSA-N 333.475 4.864 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@@]12CCCCC[C@H](C(=O)O)C2 963226811 HUNFRYZYSREGFA-MMOPVJDHSA-N 329.484 4.594 0 1 EJAF Cc1cccc(C(C)(C)C)c1NC(=O)Nc1nc(C)c(O)c(C)c1C 1857760887 PSFVRFJTBDQOFD-UHFFFAOYSA-N 341.455 4.962 0 1 EJAF CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]([C@H](C)O)[C@@]4(C)CC[C@@H]32)C1 2356622181 AYSYQLUFEIUVHA-DYDGGYCISA-N 331.544 4.534 0 1 EJAF Cc1cc(C)c(C)c(OC(=O)NC(C)(C(F)(F)F)C(F)(F)F)c1 198305 XMNNGKXXLOWYFC-UHFFFAOYSA-N 343.267 4.584 0 1 EJAF biogenic C=Cc1ccc(-c2ccncc2[C@@H]2SCC(=O)N2CC(C)C)cc1 28819615 BOWVNNWSZXDPIT-FQEVSTJZSA-N 338.476 4.622 0 1 EJAF Cc1cc(F)ccc1C1=Nc2ccc(Cl)cc2S[C@H](C(=O)O)C1 28976831 OWIZRESWKVSPEW-INIZCTEOSA-N 349.814 4.857 0 1 EJAF Cc1cccc(NC(=S)N[C@@H]2CC(C)(C)Oc3ccc(F)cc32)c1 40891760 QILQTNXIHACJGP-MRXNPFEDSA-N 344.455 4.723 0 1 EJAF CCCCCn1c(-c2ccccc2)nc2c(NCC3CC3)ncnc21 82179637 ZNGBVCPWNYGDQH-UHFFFAOYSA-N 335.455 4.505 0 1 EJAF CCCc1ccc(Oc2cc([C@H](O)CC)cc(OC)c2O)c(OC)c1 95639167 MLNUAYKOTJMMJG-OAHLLOKOSA-N 346.423 4.598 0 1 EJAF in-vitro Cc1cccc2cc([C@H]3CC(c4ccsc4)=NN3)c(Cl)nc12 103174954 LBILZJREWXJGGR-OAHLLOKOSA-N 327.840 4.697 0 1 EJAF Cc1ccc(-c2ccc(C[C@@]3(C)SC(=O)[C@@H](C)C3=O)cc2)s1 169720255 WKHYKAJCGGSRGA-KPZWWZAWSA-N 330.474 4.503 0 1 EJAF Clc1ccc(-n2cccc2)cc1-c1nc2cc3cn[nH]c3cc2[nH]1 587053024 YWXCURJADJQUMS-UHFFFAOYSA-N 333.782 4.550 0 1 EJAF O=C(CCc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccc(F)cc1 587162853 MAFPTSPVNGPZEO-UHFFFAOYSA-N 337.181 4.824 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCC)c(F)c1)CC2=O 587465384 CWEMNKIIDINLNO-LJQANCHMSA-N 344.382 4.589 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2CCC[C@@H](C)C2)N1 587818698 FHIZXOGNIXRUPF-QLQJRFMMSA-N 340.280 4.990 0 1 EJAF COc1ccc(C2(c3nc4ccc(O)cc4[nH]3)CC3(CCC3)C2)cc1 587934514 BVBNZQDRVRONIM-UHFFFAOYSA-N 334.419 4.527 0 1 EJAF Nc1n[nH]c2c1c(Nc1ccc(Cl)cc1)nc1ccc(Cl)cc12 1772634140 PEZDJWRZCIBYQD-UHFFFAOYSA-N 344.205 4.744 0 1 EJAF Cc1cc2c(c(C(C)C)c1O)CC[C@@H]1[C@@](C)(C(=O)O)CCC[C@@]21C 2356341727 VMWHHCFBLVWPGP-NDXORKPFSA-N 330.468 4.919 0 1 EJAF CC(=O)N[C@H](c1ccccc1)c1nc(/C=C/c2ccccc2)cs1 61902556 HLNHIJZQYQWEOE-JXOMPUQVSA-N 334.444 4.539 0 3 EJAF COc1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1 4266248 PSIXJUPVCCEAQP-UHFFFAOYSA-N 347.443 4.979 0 1 EJAF CCSC(=S)SCC(=O)c1ccc(Cl)c(Cl)c1 28709965 REBFCOMKJAZNOF-UHFFFAOYSA-N 325.307 4.947 0 1 EJAF COc1cccc(Nc2nccc3[nH]c(-c4cccc(OC)c4)cc23)c1 82084046 YMIMAPMXYCMMJI-UHFFFAOYSA-N 345.402 4.991 0 1 EJAF Cc1cccc(C(SCCN)(c2ccccc2)c2ccccc2)c1 84632831 DHIRQTHUNQENSZ-UHFFFAOYSA-N 333.500 4.979 0 1 EJAF CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C(=O)O)CCC3)cc1OC2(C)C 103230253 UDMHGQZXMOMNSY-HUUCEWRRSA-N 342.435 4.509 0 1 EJAF O=C(Nc1cc2ccc(-c3cc(O)ccc3Cl)cc2cn1)C1CC1 169699930 SBLMSIVORTXZKQ-UHFFFAOYSA-N 338.794 4.609 0 1 EJAF CCc1ccc(-c2nc3ncc(Br)c(C)c3[nH]2)cc1CC 586879650 MIGHILNFQJUFOH-UHFFFAOYSA-N 344.256 4.821 0 1 EJAF COc1cc2nc([C@H]3C[C@H]3c3cccc(F)c3F)[nH]c2cc1Cl 587151116 GIRSAQQEXBOIRB-UWVGGRQHSA-N 334.753 4.774 0 1 EJAF CC(C)(C)CC(=O)Nc1cccc(-c2nc3cc(Cl)ncc3[nH]2)c1 587241945 LOECTQNRPDHISQ-UHFFFAOYSA-N 342.830 4.653 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCc3c1[nH]c1ccc(C)cc31)O2 587396340 JGJWZELTPCITFA-QFIPXVFZSA-N 346.430 4.564 0 1 EJAF C[C@H](N=O)[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587501851 CNGGDOPYABAQKD-QKKBWIMNSA-N 335.403 4.581 0 1 EJAF O=C1C[C@H](c2ccc3cccc(F)c3n2)Oc2c1ccc1c2CCCC1 587508571 PXAYAOLCOACBCO-HXUWFJFHSA-N 347.389 4.959 0 1 EJAF CCc1ccc2c(c1)CC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587524684 LWEMWHJIPFHXJK-QHCPKHFHSA-N 332.443 4.935 0 1 EJAF O=C(c1ccco1)c1c(-c2ccccn2)[nH]c2ccc(F)c(Cl)c12 587631720 JQWZUKGPFADEBD-UHFFFAOYSA-N 340.741 4.846 0 1 EJAF CC[C@]1(C(C)(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587813766 PQTRMTDNVYZZSZ-HWPZZCPQSA-N 328.269 4.774 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@@H]2C2CCC2)N1 587817780 AZRSVQYTTDCVFK-OMXAPOSASA-N 338.264 4.528 0 1 EJAF COc1cc(N)c(-c2nc(-c3cccc(Cl)c3)cs2)cc1OC 587921443 XPOVYOQGBDDZRF-UHFFFAOYSA-N 346.839 4.730 0 1 EJAF COc1ccc(/C=C\Cc2nc3ccc(SC)cc3[nH]2)c(OC)c1 587930804 VSCYZWGRUAKDPG-PLNGDYQASA-N 340.448 4.558 0 1 EJAF Clc1cnc2nc(-c3ccc(OC4CCC4)cc3)[nH]c2c1Cl 587951137 JNAXZYFPHHPGLO-UHFFFAOYSA-N 334.206 4.863 0 1 EJAF CN[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)NC)C1 2356675831 HOPSETDNZAGIKW-TZJQMTGSSA-N 346.603 4.841 0 1 EJAF CC(=CCc1cc(O)ccc1O)CC[C@H]1C(C)(C)CCC[C@@]1(C)O 2356732833 ZQNAOKGEDATSGD-PZJWPPBQSA-N 332.484 4.944 0 1 EJAF Cn1c(Nc2ccccc2)nc2cnc(Nc3ccc(F)cc3)cc21 74388369 SNCOWYDUZBKJSS-UHFFFAOYSA-N 333.370 4.595 0 3 EJAF CCNC(=O)c1cc2c(cc1OC)[C@H]1CC[C@]3(C)CCC[C@H]3[C@@H]1CC2 49018196 QQLGAQBIMJEWJE-BXYJTDFISA-N 341.495 4.691 0 1 EJAF COc1cccc(-c2nc(Cn3cc(-c4ccccc4)c(C)n3)co2)c1 72179946 SWODPYQYWWEQAZ-UHFFFAOYSA-N 345.402 4.570 0 1 EJAF Oc1cc(CN(c2ccccc2)c2cc(Cl)cc(Cl)c2)[nH]n1 95581643 PBWUGPZPNPPSLG-UHFFFAOYSA-N 334.206 4.760 0 1 EJAF O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1cc(Cl)ccc12 102817485 JIZGTMDCJZRRFR-RDTXWAMCSA-N 327.811 4.911 0 1 EJAF COc1ccc(-c2coc3cc4c(cc3c2=O)C=CC(C)(C)O4)cc1 166431427 YJDRRALEPJSKSX-UHFFFAOYSA-N 334.371 4.653 0 1 EJAF CC(=O)OC(C)(C)C(=O)N[C@]1(C)CC[C@@H](/C(C)=C/C=C/C(C)C)CC1 238787342 HOKPGIWFTAJICF-HYJAZEIXSA-N 349.515 4.552 0 1 EJAF Cc1ccc([C@@H]2C[C@@]3(N(C)C)CCN[C@H]2[C@@H](c2ccc(C)cc2)C3)cc1 299806858 ZEKCXPIUKGKSPX-NVPYSNMXSA-N 348.534 4.627 0 1 EJAF CC[C@@H]1OCCC[C@H]1c1nc2cccc(OCc3ccccc3)c2[nH]1 586910586 IQTYHMLUBBBNOJ-AEFFLSMTSA-N 336.435 4.815 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1ccccc1F)O2 587384237 CBEXMUABDYTPEK-QFIPXVFZSA-N 347.389 4.625 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccccc3C)o1)O2 587407632 DGFGCKYPJCBQOZ-FQEVSTJZSA-N 333.387 4.852 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1C(C)C)CC2=O 587490769 ROVXJDOWLLQNRC-FQEVSTJZSA-N 340.419 4.880 0 1 EJAF COc1cc(C)ccc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587524298 LQZFOPXPIHXKJW-JOCHJYFZSA-N 336.431 4.763 0 1 EJAF Cc1nc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)sc1C 587536355 VFGDJOBZDNFMPL-IBGZPJMESA-N 327.449 4.519 0 1 EJAF CC(C)CCC[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598625 BXFGVNUQVBPWNC-GHTZIAJQSA-N 340.419 4.939 0 1 EJAF CC(C)(C)C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599491 GGWCSEBZIKOWQR-OXJNMPFZSA-N 326.392 4.549 0 1 EJAF CC[C@H](C)c1ccc2[nH]c(-c3cn(C)nc3C)c(C(=O)C(F)F)c2c1 587640490 DYECDAJHQQVILL-JTQLQIEISA-N 345.393 4.838 0 1 EJAF CCCC[C@]1(CC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587811467 GJBRCDLTYOADLL-ZBEGNZNMSA-N 328.269 4.918 0 1 EJAF CCCC[C@@]1(CC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587811534 GPQPVCSWWYEUMV-MEDUHNTESA-N 328.269 4.918 0 1 EJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1CC(F)(F)F 587864421 GLORXEJTYDWGJM-UHFFFAOYSA-N 338.251 4.530 0 1 EJAF Fc1cc2[nH]c(COC34CC5CC(CC(C5)C3)C4)nc2cc1Cl 587949780 BPHXUDKZVVBVAL-UHFFFAOYSA-N 334.822 4.841 0 1 EJAF Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1-c1ccnc(F)c1 1772597533 QYWHQUDDACYXOX-UHFFFAOYSA-N 332.382 4.547 0 1 EJAF CC1=C(CCc2nn[nH]n2)c2ccccc2/C1=C\c1ccccc1Cl 1857538957 VVADUTOKRCTICJ-PDGQHHTCSA-N 348.837 4.814 0 1 EJAF FC(F)(F)c1nc(NCc2ccccc2)c2c3c(sc2n1)CCC3 1857591186 ZJKUHCGAXGISRH-UHFFFAOYSA-N 349.381 4.811 0 1 EJAF O=C(O)[C@@H]1CCCN(C/C=C/CC(c2ccccc2)c2ccccc2)C1 1857654397 VCTODHAXVTUVJZ-QQUYBBDPSA-N 349.474 4.561 0 1 EJAF C=CC1=C(C)[C@@H]2CC(=O)[C@H]3[C@@](C)(CCC[C@@]3(C)COC(C)=O)[C@@H]2CC1 2356332870 JYJGTUSFOKBNMA-XWZZJKMASA-N 344.495 4.864 0 1 EJAF CN(C)Cc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ns1 13727728 ADWXZSGLBGDYPW-UHFFFAOYSA-N 347.528 4.567 0 1 EJAF CC(C)Cc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 13741559 NFBYXABUAHVOLX-KOLYYURTSA-N 328.496 4.808 0 1 EJAF CC[C@H](c1ccccc1)[C@@H]1C(=O)C[C@@](CC)(c2ccccc2)OC1=O 13760311 YHXHGOWELPMLIY-UZKOGDIHSA-N 336.431 4.618 0 1 EJAF CSc1nc2c(Nc3cccc(N)c3)c3ccccc3nc2s1 29130818 NVIRSWYJDAOKLA-UHFFFAOYSA-N 338.461 4.892 0 1 EJAF CN(C)c1cc(N)c2c(-c3ccccc3)c(-c3ccccc3)oc2n1 43020449 IWKHKWXFRJPYAF-UHFFFAOYSA-N 329.403 4.810 0 1 EJAF CCO/C(O)=C1\C(C)=Nc2nc3ccccc3n2[C@@H]1c1cccs1 101473540 IZXBXCYYFKMAQA-IBOXJLQUSA-N 339.420 4.599 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4CCCC[C@@]43C)[C@@H]1CC=C2n1ccnc1 141032639 HOWDHWIXYGVIGP-QNXQDRBBSA-N 338.495 4.946 0 1 EJAF O[C@H]1CC[C@@H](c2cccnc2Oc2ccc(Nc3ccccn3)cc2)C1 142752674 YTSQJSLXKWSKBB-WBVHZDCISA-N 347.418 4.641 0 1 EJAF Cc1cc2c3ccccc3n3c2c2c1O[C@@]1(C)C[C@@H]2[C@H](C[C@H]1O)C3(C)C 238767278 SIYXICWJEWHFMI-JMDDDVKNSA-N 347.458 4.857 0 1 EJAF Cc1ccccc1N1C(=O)CS[C@@H]1c1ccc(C(F)(F)F)cc1 473109190 QQCBOEGSZURRPE-MRXNPFEDSA-N 337.366 4.792 0 1 EJAF CCOCc1ccc(-c2nc3c(C)c(C)c(Br)cc3[nH]2)o1 586903693 SXRAUJPWMPMAKA-UHFFFAOYSA-N 349.228 4.739 0 1 EJAF FC(F)(F)Oc1ccc2nc(CCc3ccccc3Cl)[nH]c2c1 587059470 RASLYWIRXKZMSR-UHFFFAOYSA-N 340.732 4.900 0 1 EJAF CNc1cccc(-c2cccc(-c3nc4cccc(C(=O)O)c4[nH]3)c2)c1 587232709 AKOXFORWPMHKMI-UHFFFAOYSA-N 343.386 4.637 0 1 EJAF O=C1C[C@H](c2ccc(N3CCCC3)cc2)Oc2c1ccc1c2CCCC1 587511913 APZXCTCVNLJACM-JOCHJYFZSA-N 347.458 4.872 0 1 EJAF COC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2cccc(F)c12 587634618 MTEIGMKYYGWQMO-UHFFFAOYSA-N 329.346 4.609 0 1 EJAF FC(F)(F)Oc1ccc2nc(COC/C=C/c3ccccc3)[nH]c2c1 587780909 LPRONJNNLIRQGU-QPJJXVBHSA-N 348.324 4.692 0 1 EJAF CC(=CCc1cc(O)ccc1O)CC[C@@H]1C(C)(C)CCC[C@@]1(C)O 2356732834 ZQNAOKGEDATSGD-TZIWHRDSSA-N 332.484 4.944 0 1 EJAF CC1=CC(C)(C)Nc2cc3c(c(F)c21)-c1ccc(F)cc1[C@@]3(C)O 26655250 UMKJOSHCVCLMKI-HXUWFJFHSA-N 327.374 4.808 0 1 EJAF CC(=O)c1ccc(Nc2c3cccc(C)c3nc3c2c(C)nn3C)cc1 29037865 LWGSRZMKAVOAIC-UHFFFAOYSA-N 344.418 4.685 0 1 EJAF CC[C@H]1C[C@H](CC)c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1 100753001 FWJAPKPHDLQMKB-UWVGGRQHSA-N 325.330 4.900 0 1 EJAF CCC(=O)[C@H]1[C@@H](c2ccc3cc(CC)ccc3c2)C[C@H]2CC[C@H]1N2C 253673347 QOVJLYZOGHRTLX-FQOCKNPQSA-N 335.491 4.948 0 1 EJAF c1ccc2sc(-c3ccc4nc(C5CC6(COC6)C5)[nH]c4c3)nc2c1 586914758 BLPPKRGZHCQFKN-UHFFFAOYSA-N 347.443 4.734 0 1 EJAF CC[C@H](C)n1cc(Cl)c(-c2nc3c(ccc4ncccc43)[nH]2)n1 587079169 HSNHVCZVTVKAIA-JTQLQIEISA-N 325.803 4.599 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cccc(C(F)F)c1)CC2=O 587466299 NAYCLXJXPFFNIO-KRWDZBQOSA-N 332.346 4.989 0 1 EJAF 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4.719 0 1 EJAF Clc1cccc(Cn2nncc2COc2ccc3ccccc3c2)c1 1857758399 MBZHXCAORJWXCH-UHFFFAOYSA-N 349.821 4.712 0 1 EJAF CC[C@H](C)C=CC=C(C)C[C@H](C)C=CC=C[C@H]1OC(=O)C=C[C@@]1(C)O 2356594409 TZKWUDHMMMXQDI-XHYAQGIWSA-N 344.495 4.906 0 1 EJAF O=C(O)c1ccc2c(c1)nc(-c1ccc(O)cc1)n2C1CCCCC1 28121923 RQCAGAAORMOANZ-UHFFFAOYSA-N 336.391 4.612 0 1 EJAF CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2cc(Cl)c(N)c(Cl)c2)C1 36286448 XLNHYIWMMCYKBW-GTNSWQLSSA-N 341.282 4.616 0 1 EJAF CCCSc1nc([C@H](C)c2c(F)cccc2Cl)c(C)c(=O)[nH]1 169352196 NFFJWMAQPHHJCZ-SECBINFHSA-N 340.851 4.525 0 1 EJAF CCO[C@H](C)c1nc(C)c(-c2nc3ccc(C(C)(C)C)nc3[nH]2)s1 587015136 YELZWZYFGGICCD-LLVKDONJSA-N 344.484 4.785 0 1 EJAF Cc1ncsc1CCc1nc2ccc(SC(F)(F)F)cc2[nH]1 587026617 GNULCICQOORICC-UHFFFAOYSA-N 343.399 4.725 0 1 EJAF Cc1nn(-c2cccc(-c3nc4cccc(C)c4[nH]3)c2)c(C)c1Cl 587065499 QWJHURWDDVBNBT-UHFFFAOYSA-N 336.826 4.994 0 1 EJAF CC(C)(C)c1cccc2nc([C@@H](CN)Cc3ccc(Cl)cc3)[nH]c12 587071274 YZUGBNBAMIDYGG-CQSZACIVSA-N 341.886 4.799 0 1 EJAF 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CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2CC1(C)C 587485521 VQUVUSHYBYORAX-QFIPXVFZSA-N 336.431 4.788 0 1 EJAF CCCc1c(O)ccc2c1O[C@H]([C@@H](C)CCc1ccccc1)CC2=O 587489606 PJYLNKYGQGTUBA-BTYIYWSLSA-N 338.447 4.947 0 1 EJAF O=C1C[C@@H](c2cc(-c3ccccc3)on2)Oc2c1ccc1c2CCCC1 587523966 IPVYWZBXSOZBHA-NRFANRHFSA-N 345.398 4.927 0 1 EJAF Cc1ccc2c(C)cc(-n3ncc4ccc(Cl)cc4c3=O)nc2c1C 587652305 BRRIOLGVEZHWSF-UHFFFAOYSA-N 349.821 4.513 0 1 EJAF CCC/C=C/[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815518 NGNIFOLZLUIISB-OPMWLILLSA-N 326.253 4.694 0 1 EJAF CCc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587817595 CULHYUZUUGIYPO-VOJFVSQTSA-N 348.259 4.774 0 1 EJAF COc1ccc(-c2ccc(-c3nc4c(C)cncc4[nH]3)cc2)cc1OC 587928521 IHDYXWRGVWVDOM-UHFFFAOYSA-N 345.402 4.618 0 1 EJAF Fc1cccc2c1[C@@H](c1ccccc1N1CCCC1)N1CCC[C@H]1C2 963100725 CMGGWFPRYRVUHH-HTAPYJJXSA-N 336.454 4.536 0 1 EJAF CCOP(=O)(OCC)[C@@H](CCc1ccccc1)CSC(C)=O 1772580377 CERDRINGKUBWLC-INIZCTEOSA-N 344.413 4.534 0 1 EJAF Fc1ccc(Cn2cc(CNc3cccnc3)c3ccccc32)c(F)c1 1772645067 BNSPGHKTIIHLKU-UHFFFAOYSA-N 349.384 4.975 0 1 EJAF CSc1ccc([C@H](O)c2nc(-c3ccccc3Cl)c[nH]2)cc1 61902210 OAERQAKZLMDDSQ-INIZCTEOSA-N 330.840 4.534 0 3 EJAF c1ccc2c(c1)Cc1ccccc1N2C[C@@H]1CCCN2CCCC[C@H]12 5390482 MLKHRHOCCGTRMH-LEWJYISDSA-N 332.491 4.993 0 1 EJAF Nc1ccc([C@H](c2c[nH]cc2-c2ccccc2Cl)n2ccnc2)cc1 5933974 WNHIOMOBKXIISL-HXUWFJFHSA-N 348.837 4.752 0 1 EJAF O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCN2 13737830 RTDPVOSMBHIAJV-UHFFFAOYSA-N 348.490 4.530 0 1 EJAF CCCCC[C@@H](O)c1cccc(OCc2cccc(C(=O)O)c2)c1 25990093 HMISASSZMJKNPA-LJQANCHMSA-N 328.408 4.578 0 1 EJAF Cc1cccc2c1C=C(c1ccc(-c3ccc(C(=O)O)cc3)[nH]1)CO2 27713389 YEEMOZDODNVSEA-UHFFFAOYSA-N 331.371 4.621 0 1 EJAF CCOC(=O)c1ccc(OCCCCCCCc2cc(C)no2)cc1 29550645 AEYKNJRIATYHEF-UHFFFAOYSA-N 345.439 4.732 0 1 EJAF Fc1cccc(Oc2cc(NCc3ccccc3Cl)ncn2)c1 34053313 QLVASTOJQAYFNT-UHFFFAOYSA-N 329.762 4.674 0 1 EJAF CCCCC(/C=C/C(=O)N1CCCCC1)=C\c1ccc2c(c1)OCO2 40402240 VNRFFIDQCVKIHP-XILAHJMDSA-N 341.451 4.558 0 1 EJAF Cc1ccc(-c2nnc(SCc3cccc(Cl)c3)o2)c(O)c1 84596607 ZHLSYIFMWSGHBE-UHFFFAOYSA-N 332.812 4.696 0 1 EJAF O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1c(Cl)cccc12 102798410 HJCXXYQGZBYTON-RHSMWYFYSA-N 327.811 4.911 0 1 EJAF CC[C@H](C)Sc1nc([C@H](C)c2c(F)cccc2Cl)cc(=O)[nH]1 169352187 UCGXJMVVNWCIMH-UWVGGRQHSA-N 340.851 4.605 0 1 EJAF Cc1ccc(O[C@@H](C)c2nnc(Nc3ccc(Cl)cc3)o2)cc1 169702778 PZGVXWZAHMKYPR-LBPRGKRZSA-N 329.787 4.915 0 1 EJAF COC(C)(C)/C1=C/C=C(\C)CC[C@@H]2O[C@@]2(C)CC/C=C(\C(=O)O)CC1 195403423 BNCFPAONXILOEN-ZAUNBWPTSA-N 348.483 4.807 0 1 EJAF Cc1ccc2c(ccc3nc([C@H]4C[C@]45CCc4ccccc45)[nH]c32)n1 586893510 ZQZYYKANKGHRFS-VGSWGCGISA-N 325.415 4.791 0 1 EJAF COc1cc2nc(-c3csc4ccc(O)cc34)[nH]c2cc1Cl 587031974 DLRYJXYSBQSYEP-UHFFFAOYSA-N 330.796 4.812 0 1 EJAF O=C(O)c1ccc2[nH]c(-c3sccc3-c3ccc(F)cc3)nc2c1 587165334 QZVQNXCLDZTCMD-UHFFFAOYSA-N 338.363 4.796 0 1 EJAF c1cnc(Oc2ccc(-c3cc4c5c(cccc5n3)CC4)cc2)nc1 587213182 UELBZJCTRSXMPV-UHFFFAOYSA-N 325.371 4.583 0 1 EJAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)CCC(=O)C3)c1 587366267 KMDKGEIKUZJWHH-UHFFFAOYSA-N 343.382 4.714 0 1 EJAF CC[C@@]1(C23CC4CC(CC(C4)C2)C3)CC(=O)c2cc(C)cc(N)c2O1 587403932 AREOJPQJGQPJRC-RCRNZYILSA-N 339.479 4.908 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(CCCC[C@H](c4ccccc4)C1)[C@@H](C2)C3=O 587447432 RXUMQHXXHHVFPF-BTCOZLQPSA-N 348.442 4.929 0 1 EJAF O=C1C[C@H](c2cnc(O)c3ccccc23)Oc2c1ccc1c2CCCC1 587514656 IWHIBIUAHSQFQN-HXUWFJFHSA-N 345.398 4.526 0 1 EJAF Cc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587816488 YWPFWWBJOKPCQJ-KZULUSFZSA-N 348.259 4.694 0 1 EJAF Cc1cc([C@@]2(C)NC3(CC3)Cc3ccc(Br)cc32)cs1 961610865 BQDQGUZUMNZIFE-MRXNPFEDSA-N 348.309 4.761 0 1 EJAF Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)N[C@@H]1CCCc2ccccc21 9405094 KJECFZXFMTYULE-HXUWFJFHSA-N 348.421 4.937 0 1 EJAF C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(CO)cc3)ccc2o1 13606783 ZXYGRUFRRCHPAK-MRXNPFEDSA-N 335.447 4.619 0 1 EJAF CCC(=O)[C@H]1[C@@H](c2ccc(C3CCCCC3)cc2)C[C@@H]2CC[C@H]1N2 13756673 GNESLQYXMBLEBJ-HIUFNZKISA-N 325.496 4.938 0 1 EJAF C[C@@H](C(=O)[C@@H](C)c1cccc(Oc2ccccc2)c1)C(=O)N1C=CCC1 38248739 RYJCZASYVDPJHS-IRXDYDNUSA-N 349.430 4.534 0 1 EJAF Nc1nc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)cs1 58576300 FRNGXTCLPPSSMG-UHFFFAOYSA-N 336.338 4.958 0 1 EJAF C[C@H]1[C@H](NCc2coc(-c3cccc(F)c3)n2)C[C@@H]2C[C@H]1C2(C)C 72185521 FAJQZXYMOIOIHP-KBEZCGTCSA-N 328.431 4.641 0 1 EJAF Cn1ccc(-c2cnc(N)c3oc(-c4csc5cnccc45)cc23)c1 96282213 AIJPBJIZRIOPKP-UHFFFAOYSA-N 346.415 4.692 0 1 EJAF Cc1cccc2c([C@@H](O)C[C@H]3CCCCN3)cc(-c3ccccc3)nc12 169333587 RPSBGBSYGCETKI-GCJKJVERSA-N 346.474 4.776 0 1 EJAF Cc1ccc(C2=NN(c3nc(O)cs3)[C@@H](c3ccccc3)C2)cc1C 169728208 SWLYGYYCDFQBMU-GOSISDBHSA-N 349.459 4.821 0 1 EJAF O=C1O[C@@H](c2ccccc2)CC(O)=C1Sc1ccccc1Cl 299836605 NRNMCGAPDYKLOY-CQSZACIVSA-N 332.808 4.890 0 1 EJAF COc1ccc2c([C@@H]3CCc4ccc(Cl)cc43)nccc2c1OC 474609629 RORWDTCBTBGWNA-OAHLLOKOSA-N 339.822 4.984 0 1 EJAF C[C@H]1CCc2nc3ccc(O)c4c3c(c2[C@H]1C)-c1ccccc1C4=O 586991899 XPIVQFCBZBKKLO-RYUDHWBXSA-N 329.399 4.838 0 1 EJAF Cc1cc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c2cc1C 587016757 BUNNEJUSYOEQMG-UHFFFAOYSA-N 347.443 4.905 0 1 EJAF N=c1[nH]c(-c2cccc(-c3nc4cc(Cl)c(F)cc4[nH]3)c2)cs1 587022161 VBFOONGQTNMLPM-UHFFFAOYSA-N 344.802 4.558 0 1 EJAF Cc1cc2nc(Cc3nc(-c4ccsc4)oc3C)[nH]c2cc1F 587026515 FKSAINQNSNOSFD-UHFFFAOYSA-N 327.384 4.626 0 1 EJAF Clc1ccccc1-c1nc(-c2nc3c(Cl)ccnc3[nH]2)co1 587063093 ODOKHWGSCSOFDV-UHFFFAOYSA-N 331.162 4.587 0 1 EJAF Cc1cc2nc(-c3cccn3-c3ccc(Cl)cc3C)[nH]c2c(C)n1 587067213 YXZIRSDQTHUIRG-UHFFFAOYSA-N 336.826 4.994 0 1 EJAF COc1ccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c(Cl)n1 587083984 PYKQLGYRXZZNCM-UHFFFAOYSA-N 328.586 4.594 0 1 EJAF Cn1cc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c(C(F)(F)F)c1 587112672 PWFNQVZBFNMBIV-UHFFFAOYSA-N 334.128 4.894 0 1 EJAF Fc1cc2nc(-c3ccc(OC(F)F)cc3)[nH]c2cc1C(F)(F)F 587130091 DWJQPELFFCZWBY-UHFFFAOYSA-N 346.230 4.989 0 1 EJAF Fc1ccc(/C=C(/c2nc3cc(F)cnc3[nH]2)c2cccs2)cc1 587162504 CDSZLQCAMVUATH-RIYZIHGNSA-N 339.370 4.887 0 1 EJAF C[C@H]1CCCN(c2ccc(N)c(-c3cc4c5c(cccc5n3)CC4)c2)C1 587213040 SQMQTKJGEQDLMT-HNNXBMFYSA-N 343.474 4.819 0 1 EJAF CCc1ccccc1-n1cccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587390742 NRUPLQKERJEKSN-NRFANRHFSA-N 346.430 4.637 0 1 EJAF O=C1C[C@H](c2cc3cc(F)ccc3[nH]2)Oc2c1ccc1c2CCCC1 587505298 ICUKSDIUUXXRSE-HXUWFJFHSA-N 335.378 4.892 0 1 EJAF O=C1C[C@@H](c2cccc3cccnc23)Oc2c1ccc1c2CCCC1 587528319 WWFQUDSBGDNLEH-FQEVSTJZSA-N 329.399 4.820 0 1 EJAF CCC/C=C\[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587814750 IRTCAYOJKFXDDY-ZPRGYAIHSA-N 326.253 4.694 0 1 EJAF O=C(c1ccccc1C(F)(F)F)n1nc2cc1Oc1ccc(F)cc1-2 587873745 ISDLKGXOZVPKIZ-UHFFFAOYSA-N 348.255 4.502 0 1 EJAF COC(=O)C=Cc1ccc(OCC=C(C)CCC=C(C)C)c(OC)c1 2356594770 IEBPFQGGGXTMLS-UHFFFAOYSA-N 344.451 4.953 0 1 EJAF CN1[C@H]2CC[C@@H]1CC(CCNC(c1ccccc1)c1ccccc1)C2 1660267 ALPHRFUELPDGHE-CZAFVFSZSA-N 334.507 4.629 0 1 EJAF O=C1c2ccccc2[C@]2(c3ccccc3)Sc3ccccc3CN12 6582311 RZLVGHFGMFBRFW-NRFANRHFSA-N 329.424 4.649 0 1 EJAF COc1c(O)c2c(c(O)c1C(C)C)C(=O)C[C@@H]1C(C)=C(C)CC[C@@]21C 13301406 JPVCEEWFTCMPRO-LRTDBIEQSA-N 344.451 4.820 0 1 EJAF biogenic Cc1cc2c(nc1[C@@H](O)c1ccc(C(F)(F)F)cc1)CCCCC2 13602776 LEHKFBBDYVDVSR-SFHVURJKSA-N 335.369 4.759 0 1 EJAF COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1S2 28398319 XDVKKPZOVYWLDP-TVQRCGJNSA-N 329.248 4.588 0 1 EJAF in-vivo COc1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1 28529813 ZJXFGGIJHFLWBE-UHFFFAOYSA-N 326.399 4.896 0 1 EJAF CC(=O)O[C@@H]1C[C@@]23CC[C@H]4c5ccoc5C=C[C@@]4(C)[C@@H]2CC[C@@H]1C3 29207023 FVTKMQSBOVZXDA-NCIFFSJDSA-N 326.436 4.928 0 1 EJAF C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3/C(=C/C[C@@H]3CCC(C)(C)N3C)[C@@H]12 34802102 WUPKEZLEBLCZJB-KDDBICMISA-N 345.527 4.564 0 1 EJAF CCC(=O)Nc1ccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)cc1 49072160 PLXOQCUHQQMVDJ-UHFFFAOYSA-N 333.313 4.597 0 1 EJAF CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(F)cc3)cc12 49793270 NJIZXSCJRDEYGO-UHFFFAOYSA-N 331.778 4.761 0 1 EJAF Cc1ccc(C2=NN(C(N)=S)[C@@H](c3ccc4ccccc4c3)C2)cc1 95582474 QAEQSYBSVNAKON-HXUWFJFHSA-N 345.471 4.543 0 1 EJAF Cc1ccc(C(=O)n2cc(C)n(-c3cccc(Cl)c3)c2=S)cc1 98084028 BKXBPYQNFQSYJS-UHFFFAOYSA-N 342.851 4.967 0 1 EJAF COC(C)(C)C1=CC=C(C)CC[C@@H]2O[C@@]2(C)CCC=C(C(=O)O)CC1 299811504 BNCFPAONXILOEN-RXVVDRJESA-N 348.483 4.807 0 1 EJAF COc1ccc2c(c1)Cc1c-2n[nH]c1Nc1cccc(OCC(C)C)c1 473135103 FONKUMSJGMZWDY-UHFFFAOYSA-N 349.434 4.768 0 1 EJAF Cc1cc(C)c2[nH]c(-c3nc(Br)sc3C3CC3)nc2c1 587012367 IRIUXBMBDKCDAJ-UHFFFAOYSA-N 348.269 4.943 0 1 EJAF CCc1ccc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c2c1 587018124 WFMOFCXQLVVWLN-UHFFFAOYSA-N 340.839 4.964 0 1 EJAF FC(F)(F)c1cc2nc(Cc3ccccc3C(F)(F)F)[nH]c2cn1 587107125 OMVWIWDOOKFNEW-UHFFFAOYSA-N 345.246 4.586 0 1 EJAF CC(C)(C)[C@H](N)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587257469 AZEDQHQTMCJGQE-SNVBAGLBSA-N 339.283 4.646 0 1 EJAF O=C1C[C@@]2(CCC[C@H]2c2cccnc2)Oc2c1ccc1c2CCCC1 587515794 RKBMQMKZGMFEJC-SIKLNZKXSA-N 333.431 4.632 0 1 EJAF Clc1cc(-c2nc3ncccc3o2)ccc1NCc1ccccn1 1772573404 FKBDXIMYXKPCMX-UHFFFAOYSA-N 336.782 4.550 0 1 EJAF COC(=O)CCCOc1ccc(-c2cc(=S)ss2)cc1 1857562352 DMDPIMRZUSUXHD-UHFFFAOYSA-N 326.464 4.538 0 1 EJAF CC(=O)Oc1cc(C)ccc1[C@]1(C)CCC(=CBr)[C@H]1C 2356787188 BGQOFGJMINHOHF-SJKOYZFVSA-N 337.257 4.887 0 1 EJAF Cc1cc(Br)cn2c(CSCc3ccccc3)cnc12 7491 OLFKNMHREQHHSQ-UHFFFAOYSA-N 347.281 4.839 0 1 EJAF Cc1ccc2c(c1)C=C[C@@]1(O2)N(c2ccccc2)C(=S)OC1(C)C 1858537 XLGDTDCOSGHPFA-FQEVSTJZSA-N 337.444 4.697 0 1 EJAF O=C(c1ccc(-c2ccc(O)c(Cl)c2)cc1)c1ccc(F)c(O)c1 82150459 LBLZWKUHUPPPPI-UHFFFAOYSA-N 342.753 4.788 0 1 EJAF CC1=Nc2ccccc2/C1=C1\CSC(Nc2cccc(C)c2)=NN1 87711582 KROZQNIMQIBEST-ISLYRVAYSA-N 334.448 4.532 0 1 EJAF Cc1nn(-c2ccccc2)c2nc(C(F)(F)F)sc(=S)c12 103276615 QHRFOLHYNKFFJF-UHFFFAOYSA-N 327.356 4.539 0 1 EJAF C[C@H](CC[C@]1(C)[C@@H]2CCC=C(C(=O)O)[C@]2(C)CC[C@H]1C)CC(=O)O 238741956 LGKWFTJHZPDXFD-RXUQYVRZSA-N 336.472 4.741 0 1 EJAF Cc1ccc(-c2nc(-c3nc4cnc5ccccc5c4[nH]3)cs2)o1 587017508 XKCVPBLWSJXBNY-UHFFFAOYSA-N 332.388 4.803 0 1 EJAF Cc1cc(C)c2nc(-c3ncc(NC(=O)OC(C)(C)C)s3)[nH]c2c1 587023982 YGKRQBLRFLDBOR-UHFFFAOYSA-N 344.440 4.650 0 1 EJAF C[C@H]1CCc2sc(-c3nc4nc(Br)ccc4[nH]3)cc2C1 587033343 HOWSNGVWOMDZBN-QMMMGPOBSA-N 348.269 4.574 0 1 EJAF O[C@H](c1nc2cc(Cl)cc(Cl)c2[nH]1)c1ccccc1Cl 587059093 MCUWNWNLYHQMKF-ZDUSSCGKSA-N 327.598 4.605 0 1 EJAF CSc1ccc2nc(-c3c(F)c(F)c(S)c(F)c3F)[nH]c2c1 587134607 NXEOWKLMZDFIAU-UHFFFAOYSA-N 344.358 4.797 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC2(C)C)N1 587824446 WUOBZXMUWJVIFP-HWPZZCPQSA-N 326.253 4.528 0 1 EJAF COc1ccc2nc(-n3nc4cc3Oc3ccc(F)cc3-4)c(C)cc2c1 587874440 ATTZBVJPSCCIPE-UHFFFAOYSA-N 347.349 4.649 0 1 EJAF O=C(O)c1cc2nc(Cc3ccccc3-c3ccccc3)[nH]c2cc1F 587959670 RSYCLPVKVNFKOX-UHFFFAOYSA-N 346.361 4.658 0 1 EJAF COc1cccc2cc3c(nc12)[C@H]([C@@]1(C)CCC(C)=C(C)C1)NCC3 963060700 WCJXOEYROQRVNV-YADHBBJMSA-N 336.479 4.957 0 1 EJAF CC(C)=CCC(C)=CCCC(=CCc1cc(O)ccc1O)C(=O)O 2356457891 DPLQBUJNQFJFEE-UHFFFAOYSA-N 330.424 4.734 0 1 EJAF CCCC(=O)c1c(O)cc(OC)c2c1O[C@@]1(C=C[C@@H](C(C)C)CC1)C2 2356473793 QDQUUUMCGVDDSV-SPLOXXLWSA-N 344.451 4.680 0 1 EJAF Cc1ccc(C)c([C@H](O)c2nc(-c3ccc(C(F)(F)F)cc3)c[nH]2)c1 61905822 INBBTARTRZYZHK-KRWDZBQOSA-N 346.352 4.794 0 3 EJAF O[C@@](c1ccccc1)(c1nc(-c2ccccc2)cs1)C(F)(F)F 61908330 VHHBRVTYFVYHSY-INIZCTEOSA-N 335.350 4.608 0 3 EJAF C=C=C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13671399 GQPXVXIHIGBNQC-CVEBWLRESA-N 344.539 4.708 0 1 EJAF CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2c(C)cccn12 13801041 BFQUJCKLMRTFTM-UHFFFAOYSA-N 349.478 4.501 0 1 EJAF CSCC[C@]12CCC(=O)C=C1CC[C@H]1C2=CC[C@]2(C)C(=O)CC[C@H]12 14947018 JKOMPAPOBLVXKS-SGLNWRHMSA-N 344.520 4.741 0 1 EJAF CC1CCN(c2ccc(Nc3nccc(-c4cccnc4)n3)cc2)CC1 26654598 GRTZXQDGTGHRAW-UHFFFAOYSA-N 345.450 4.519 0 1 EJAF O=C(/C=C/c1ccc(-c2ccccc2)cc1)Nc1cccc(C(=O)O)c1 28021712 GXMJGTKAOGTFTG-SDNWHVSQSA-N 343.382 4.704 0 1 EJAF c1ccc(CCCCCSc2nnc(-c3ccccn3)o2)cc1 28348368 KVEHPKXALGTNAF-UHFFFAOYSA-N 325.437 4.637 0 1 EJAF O=C(c1ccc(-c2ccccc2)cc1)c1ccccc1Cn1ccnc1 28709474 QSXXNXFEELWMJA-UHFFFAOYSA-N 338.410 4.829 0 1 EJAF N[C@@H]1CC2(N3CCCC3)C[C@H](c3ccccc3)C1[C@@H](c1ccccc1)C2 40394649 IYAJPJISYGDBLQ-LXDQLMLUSA-N 346.518 4.530 0 1 EJAF Clc1ccc2c(Nc3cccc(Cn4ccnc4)c3)ccnc2c1 40403448 LEPMBKUSKXUQGE-UHFFFAOYSA-N 334.810 4.877 0 1 EJAF Cc1ccc(C(=O)CCc2nnc(-c3ccc(Cl)cc3)o2)c(C)c1 43059883 XFUSUBHUAQTUAU-UHFFFAOYSA-N 340.810 4.822 0 1 EJAF CCCCC[C@@H](O)/C=C/C[C@H](CCCCCCC(=O)O)C(C)=O 59903414 DTMHMUBDLJAQOS-VCCRENGCSA-N 326.477 4.504 0 1 EJAF Fc1ccc(F)c(CNc2cc(Oc3ccccc3Cl)ncn2)c1 82067592 NJEKDBFNHWWUIL-UHFFFAOYSA-N 347.752 4.813 0 1 EJAF CN1[C@@H]2CC[C@@H]1[C@H](CCC(=O)c1ccccc1)[C@H](c1ccccc1)C2 100789850 BOTUPWAYGYHQRQ-YUMYIRISSA-N 333.475 4.916 0 1 EJAF CC(C)Nc1nc(Nc2ccccc2)nc(-c2ccccc2Cl)n1 224748788 XTUJYUYJEDAYCK-UHFFFAOYSA-N 339.830 4.756 0 1 EJAF Cc1ccc2c(ccc3nc(-c4c(C)oc5c4C(=O)CCC5)[nH]c32)n1 586902604 AEUNITSLEDJIIZ-UHFFFAOYSA-N 331.375 4.507 0 1 EJAF COc1cc2nc([C@@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2cc1Cl 587151114 GIRSAQQEXBOIRB-NXEZZACHSA-N 334.753 4.774 0 1 EJAF Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3cncc(C)c3[nH]2)c1 587241187 QEWQANRGCYSCRB-UHFFFAOYSA-N 343.434 4.876 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H]1C[C@@H]1c1ccccc1Cl)O2 587379761 WPDQCUANCSLKDK-IAMHBRQHSA-N 341.838 4.758 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCc1ccccc1)(CC(C)C)O2 587403996 SPYAVDBFZZGNRK-JOCHJYFZSA-N 337.463 4.960 0 1 EJAF COc1cc2c3c(c1)O[C@](C)(c1ccc(F)c4ccccc14)[C@@H](C2)C3=O 587428320 NTBOFBGWQFFDQT-HTAPYJJXSA-N 348.373 4.650 0 1 EJAF COc1cc2c3c(c1)O[C@@]1(CCC[C@@H](c4ccccc4)C1)[C@@H](C2)C3=O 587446766 FQIJRYWNPYGLCA-FXCLAUTBSA-N 334.415 4.539 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(Cl)cc1F)CC2=O 587465617 FUDSJRCHORYOLV-KRWDZBQOSA-N 334.774 4.844 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(F)c(C)c1)CC2=O 587468482 XFVHCRJRNDDDDY-HXUWFJFHSA-N 328.383 4.673 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CC)(c1ccccc1OC)CC2=O 587481176 QAHDZUVIRXTQQM-NRFANRHFSA-N 340.419 4.624 0 1 EJAF CC1(C)C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2O1 587536294 SZOVUUHMQZPOFQ-QHCPKHFHSA-N 348.442 4.987 0 1 EJAF CCC(C)(C)c1ccc(OCc2nc3cc4cn[nH]c4cc3[nH]2)cc1 587565468 JBMBVMHVAZIWKB-UHFFFAOYSA-N 334.423 4.706 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2ccc3c(c2[nH]1)CCCC3 587929821 LZPNFRFPNLHJRB-VGOFRKELSA-N 332.447 4.896 0 1 EJAF Oc1nc2ccccc2n1[C@@H]1CCN2[C@H](c3ccccc3)CCC[C@@H]2C1 13588456 KMUYAJQKQQUKSQ-GGPKGHCWSA-N 347.462 4.673 0 1 EJAF CCCCC[C@@H](O)c1ccccc1OCc1cccc(C(=O)OC)c1 25985890 NKQNUCUPDNTFSR-LJQANCHMSA-N 342.435 4.666 0 1 EJAF CC[n+]1c(Cc2ccc3ccccc3[n+]2C(C)C)ccc2ccccc21 27423090 OTQMHZIXWNTGKS-UHFFFAOYSA-N 342.486 4.760 0 1 EJAF COc1cc(Sc2c[nH]c3ccc(C)cc23)cc(OC)c1OC 28651324 SHZFPTVCXIZMSY-UHFFFAOYSA-N 329.421 4.653 0 1 EJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CC[C@@](C)(C(C)=O)C=C3CC[C@@H]12 34250466 HYTZQDLQCNZCRI-MIGBRYPXSA-N 332.484 4.698 0 1 EJAF CC(C)c1nn(-c2ccccc2)c(O)c1C(=O)c1ccc(Cl)cc1 40406083 AYGHLPCCGFNUOB-UHFFFAOYSA-N 340.810 4.586 0 1 EJAF Cc1ccc([C@H]2SCCN2C(=O)CCc2ccccc2)cc1C 40575743 QHDHJPRZPIJLFE-HXUWFJFHSA-N 325.477 4.510 0 1 EJAF CCCCC1(CCCC)OC(c2cc(C)cc(C)c2)=NN1C(C)=O 40979361 IBDGDKLSHDQZBV-UHFFFAOYSA-N 330.472 4.920 0 1 EJAF O=C(O)CCc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1 66103566 YDRSPUMUIIHFDU-UHFFFAOYSA-N 332.399 4.950 0 1 EJAF Cc1cccc(C)c1Nc1nc(-c2ccc(F)cc2)cn2cncc12 84741361 RKANRNYEPNJSLW-UHFFFAOYSA-N 332.382 4.896 0 1 EJAF CC[C@H](C)C(=O)c1c(O)cc2c3c1OC(C)(C)[C@@H]1CC[C@@](C)(C[C@H]31)O2 95572486 FUOLYAMVOGPERE-AZZPWZESSA-N 344.451 4.827 0 1 EJAF O[C@H]1CC[C@H](c2cccnc2Oc2ccc(Nc3ccccn3)cc2)C1 143325531 YTSQJSLXKWSKBB-RDJZCZTQSA-N 347.418 4.641 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1[C@@H]2CC(C)=C[C@H]1O 238732763 URRJUSLCXVXZOX-MDYRTPRTSA-N 330.468 4.707 0 1 EJAF C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4ccncc4[nH]3)c21 587030469 FCGMRGPFJSJESA-LBPRGKRZSA-N 334.448 4.917 0 1 EJAF CC(C)Oc1ccc2nc(-c3cc(F)cc(Br)c3)[nH]c2c1 587161018 JPXPSVTVVYZLFH-UHFFFAOYSA-N 349.203 4.919 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Oc3ccccc3)o1)O2 587415272 ZAPONUWZTGSOPX-SFHVURJKSA-N 335.359 4.669 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1ccc(-c4ccc(C)cc4)o1)[C@@H](C2)C3=O 587448133 BQSUIIBLDZGVIR-AOMKIAJQSA-N 346.382 4.752 0 1 EJAF C[C@]1(c2cc3ccccc3[nH]2)CC(=O)c2ccc3c(c2O1)CCCC3 587524110 KMNAADASVXFSSD-JOCHJYFZSA-N 331.415 4.927 0 1 EJAF CC[C@@H]1CCCC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587604968 WKIDDVAWSHDTAR-YMTYPPQLSA-N 338.403 4.693 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCC2CC2)N1 587814854 WHFIDOBDUCQGBN-QFYYESIMSA-N 326.253 4.528 0 1 EJAF C[C@H]([C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21)C(C)(C)C 587821710 XCNTWAOVHHUJCQ-IQMDTDKHSA-N 328.269 4.846 0 1 EJAF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cc3c(cc2[nH]1)OCCCO3 587953000 YVIKYRLMUJGAQF-ZQIUZPCESA-N 344.455 4.771 0 1 EJAF COc1ccc(C)c(COc2ccccc2-c2nc3cccnc3o2)c1 1772579518 XYAVMIGFJZQAGJ-UHFFFAOYSA-N 346.386 4.786 0 1 EJAF CCc1ccccc1-c1cccc2sc(CNCCC(=O)O)cc12 1772645642 YLNRUNQIGCWITL-UHFFFAOYSA-N 339.460 4.695 0 1 EJAF CC(C)c1ccc(/C=C2\C=C(Cc3nn[nH]n3)c3ccccc32)cc1 1857536110 PBNYFSUJWHZKGF-GZTJUZNOSA-N 328.419 4.503 0 1 EJAF Cc1cc(-c2cc(-c3ccc(Cl)cc3)on2)nc(NCC2CC2)n1 13657592 KHMKLYBNZAQQOF-UHFFFAOYSA-N 340.814 4.582 0 3 EJAF CN(C)c1ccc(-c2csc([C@H](O)c3cccc(Cl)c3)n2)cc1 61907703 CRCKMXHBIFYMHL-QGZVFWFLSA-N 344.867 4.611 0 3 EJAF CCCc1c(-c2ccccc2F)ncn1CCc1ccccc1OC 95564681 XXODXRMNYILYAO-UHFFFAOYSA-N 338.426 4.893 0 3 EJAF CC(C)(C)c1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1 20461 ZTDDFURFCLJRDB-UHFFFAOYSA-N 348.874 4.528 0 1 EJAF CC[C@]1(CC(=O)O)OCCc2c1sc1c(Cl)ccc(Cl)c21 13980192 BQBALBFCEWAXBB-OAHLLOKOSA-N 345.247 4.861 0 1 EJAF Cc1ccc2c(=O)cc(-c3sc(-c4ccccc4)cc3C)[nH]c2n1 27327067 UUTCEMUBPFRQPL-UHFFFAOYSA-N 332.428 4.935 0 1 EJAF Cc1ccc(CCCOc2c(C)cc(-c3noc(C)n3)cc2C)o1 27409103 BZZNQSSEQKMVCE-UHFFFAOYSA-N 326.396 4.575 0 1 EJAF Cc1ccc(-c2cc([C@H](O)[C@@H]3CCCCN3)c3cccc(C)c3n2)cc1 27524113 TWVNOGGCVPRTMP-REWPJTCUSA-N 346.474 4.694 0 1 EJAF C[C@@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C 119161788 JTLSROXPDGCNQY-NTSKTVMPSA-N 344.495 4.545 0 1 EJAF CCCCN(CCCC)C[C@@H](O)c1cc(Cl)nc2ccccc12 169339221 UUVGIWJWKKKWIB-GOSISDBHSA-N 334.891 4.824 0 1 EJAF Nc1ncccc1-c1cc(Cc2ccc(Cc3ccccc3)cc2)no1 200129642 CVOXZDFUFLBWDQ-UHFFFAOYSA-N 341.414 4.500 0 1 EJAF CC(C)=CCN1CC[C@@]2(c3ccccc3)c3cc(O)ccc3C[C@H]1[C@@H]2C 221662832 QCSYOOPWLDTLKK-GKVQRAMASA-N 347.502 4.911 0 1 EJAF Cc1ccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)c(F)c1 327107506 FEOGXBAAQVBHLF-UHFFFAOYSA-N 330.362 4.908 0 1 EJAF Clc1ccc(OCCCOc2ccc(-n3cccc3)cc2)cc1 473114053 LPCWSEGLIWWGRI-UHFFFAOYSA-N 327.811 4.979 0 1 EJAF COc1cc(/C=C/c2nc3ccc(C)cc3[nH]2)ccc1Br 586977541 QNQVDCKCHUNEOJ-VMPITWQZSA-N 343.224 4.813 0 1 EJAF C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc(F)cc(F)c2[nH]1 587070189 QKOXSEKDCFUYDV-SECBINFHSA-N 334.753 4.871 0 1 EJAF Oc1ccc2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)[nH]c2c1 587112528 NUOPDMRAXPOVHB-UHFFFAOYSA-N 329.281 4.503 0 1 EJAF Cc1cc(Br)c2[nH]c(-c3cc(S)ccc3F)nc2c1 587140350 DHCOJISUMKHLOS-UHFFFAOYSA-N 337.217 4.729 0 1 EJAF Brc1cccc2c1-c1nc3cccc4c3c(c1CC2)CC4 587208815 BCBNXFPVSAIVTQ-UHFFFAOYSA-N 336.232 4.862 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Cl)cc(C)c1Cl)O2 587376493 RYZUSAYQQIKMCV-OAHLLOKOSA-N 336.218 4.899 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1csc3c1CCCC3)CC2=O 587494203 JFCVUPYVLXDUFO-GOSISDBHSA-N 342.460 4.992 0 1 EJAF COc1cc(OC)c2[nH]c(/C=C\c3cccc4ccccc34)nc2c1 587967664 IESCOOCKWAZCBK-KHPPLWFESA-N 330.387 4.904 0 1 EJAF O[C@@H](c1ncccc1F)C1(c2ccc(Cl)c(Cl)c2)CCC1 653822851 WEIVIGWOMOCZFB-HNNXBMFYSA-N 326.198 4.683 0 1 EJAF CC[C@H](C)C(=O)c1c(O)cc2c(c1O)C[C@@H]1C(C)(C)CCC[C@@]1(C)O2 1857566420 QIBOWRCCTVAJKL-CFTTWAEZSA-N 346.467 4.847 0 1 EJAF CCOc1ccc2c(=O)c(O)c(-c3csc4ccccc34)oc2c1 1857580092 GMLHJINUADQHHQ-UHFFFAOYSA-N 338.384 4.779 0 1 EJAF CC(C)[C@@H]1N=C(c2ccccc2)c2ccc(Cl)cc2NC1=S 1857646393 NSFPCSFNPMVYPF-INIZCTEOSA-N 328.868 4.955 0 1 EJAF Cc1cccc(C)c1[C@H](O)c1nc(-c2cccc3ccccc23)c[nH]1 61906442 PGNIJZKKJWDIRP-NRFANRHFSA-N 328.415 4.928 0 3 EJAF Cc1ccccc1-n1ccc2c(NCCCO)nc3c(C)cccc3c21 13454977 RXOMMEBNQDHZNR-UHFFFAOYSA-N 345.446 4.590 0 1 EJAF COc1c(O)c(C(C)=O)c(OCc2ccc(Cl)cc2)c2ccoc12 13682300 DPURAGOSIHFKPV-UHFFFAOYSA-N 346.766 4.582 0 1 EJAF CCSC[C@](C)(O)c1cc2cc(Cl)c(C(F)(F)F)cc2[nH]1 28820667 XXCHUGTZSTVRCJ-ZDUSSCGKSA-N 337.794 4.801 0 1 EJAF Fc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1 29045112 LGWPMKUAOWIERK-UHFFFAOYSA-N 327.447 4.784 0 1 EJAF C=CC(=O)Nc1ccc2ncnc(Nc3cccc4ccccc34)c2c1 34490527 KQICINWXQDDNKT-UHFFFAOYSA-N 340.386 4.651 0 1 EJAF COc1ccc(Nc2nc(-n3c(C)nc4ccccc43)cs2)cc1 35049915 CWPJHSYFRJPVAZ-UHFFFAOYSA-N 336.420 4.543 0 1 EJAF CCOP(NC1CCCC1)Oc1ccc(Br)cc1 72124548 JDOFDJXUMYLQQL-UHFFFAOYSA-N 332.178 4.624 0 1 EJAF Clc1ccc(CN(Cc2cnc[nH]2)c2cccc(Cl)c2)cc1 96177482 DRFJEHQVTBMACY-UHFFFAOYSA-N 332.234 4.923 0 1 EJAF COc1cccc(N[C@H](C(=O)c2c[nH]c3ccccc23)c2ccco2)c1 218299572 OPOYUFLTGBKGJZ-FQEVSTJZSA-N 346.386 4.806 0 1 EJAF C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc(F)cc(F)c2[nH]1 587070190 QKOXSEKDCFUYDV-VIFPVBQESA-N 334.753 4.871 0 1 EJAF O=C(O)Cc1c(-c2ccc(F)cc2F)[nH]c2ccc(F)c(Cl)c12 587629344 LEBPLGJKIJRIQX-UHFFFAOYSA-N 339.700 4.533 0 1 EJAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3cc(C(C)(C)C)ccc3[nH]2)cc1 587783990 CHFPHJHESQWZHL-IRXDYDNUSA-N 348.446 4.804 0 1 EJAF Cc1ccnc2c1CCN[C@H]2c1c(C(C)(C)C)[nH]c2c(F)cccc12 963073149 PEUSXYZGACKSBM-IBGZPJMESA-N 337.442 4.543 0 1 EJAF CC(=O)O[C@@H]1C[C@]2(C)[C@@H]3CCc4cocc4[C@]3(C)CC[C@@H]2[C@@]2(C)C[C@@H]12 2356378691 SXQPRMYHDLDLBK-NKFQRGCASA-N 342.479 4.878 0 1 EJAF Cc1ccc([C@H](O)c2nc(-c3cccc4ccccc34)c[nH]2)c(C)c1 61927551 NKYGCWUCQAVWEO-NRFANRHFSA-N 328.415 4.928 0 3 EJAF CCO[P@@](=O)(Oc1ccc(OC)cc1)C(=O)Oc1ccccc1 3653687 UFUOXRRWKKRSOH-HSZRJFAPSA-N 336.280 4.503 0 1 EJAF Cc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1 11801606 COHOTUHJWVUYDC-UHFFFAOYSA-N 347.201 4.853 0 1 EJAF COc1c(O)c(C(C)=O)c(OCc2cccc(Cl)c2)c2ccoc12 13682281 NMSLIDLYGVTWMK-UHFFFAOYSA-N 346.766 4.582 0 1 EJAF Cc1c[nH]c([C@@H](O)c2cccc(OCc3ccc4ccccc4c3)c2)n1 13822755 FSRBLRMGGUOMBT-NRFANRHFSA-N 344.414 4.532 0 1 EJAF C=C1[C@H](C)CC[C@@]1(C)c1cc(Br)c(C)cc1OC(C)=O 14560173 YNMYNVFPCZHFBH-BMLIUANNSA-N 337.257 4.927 0 1 EJAF biogenic Clc1ccc(CCCCCOc2ccc(C3=NCCO3)cc2)s1 27648228 FNKXCZWQZLDMLB-UHFFFAOYSA-N 349.883 4.970 0 1 EJAF CCO[C@H](c1cccc(OC)c1)[C@H](SC(C)(C)C)n1ccnc1 45366140 VIFJLLUOKNAJJY-SJORKVTESA-N 334.485 4.700 0 1 EJAF CCc1ccc([C@H]2NCc3c(SC)cccc3-n3cccc32)cc1 95612534 YSGWWIQGKLMAIS-OAQYLSRUSA-N 334.488 4.954 0 1 EJAF O=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccccc1-c1ccccc1 326703064 WPTXFHUHVFTGQE-UHFFFAOYSA-N 334.331 4.704 0 1 EJAF N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cccc(Cl)c2[nH]1 587080891 VAQPOXWRWGWRSE-CYBMUJFWSA-N 345.233 4.594 0 1 EJAF Cc1ccnc2[nH]c(-c3cc(C(F)(F)F)ccc3C(F)(F)F)nc12 587094860 KARZXTSWVFYNAL-UHFFFAOYSA-N 345.246 4.971 0 1 EJAF Cc1ccc(Cc2nc3cc(F)cc(F)c3[nH]2)cc1C(F)(F)F 587095374 VQXKLWAZCXKXTB-UHFFFAOYSA-N 326.268 4.759 0 1 EJAF Fc1ccccc1CCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587150449 QCNICKFXECRUMW-UHFFFAOYSA-N 326.268 4.645 0 1 EJAF Fc1cccc([C@@H]2C[C@@H]2c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c1F 587153283 XTJGUVRWXYNPDA-BQBZGAKWSA-N 342.242 4.669 0 1 EJAF COc1ccc2nc(-c3ccccc3Nc3ccccc3OC)[nH]c2c1 587240886 QZSBLHWCNGQEKJ-UHFFFAOYSA-N 345.402 4.991 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](C)c1ccc(Cl)cc1)O2 587379407 UOYBGJQUUQPFHZ-CWTRNNRKSA-N 329.827 4.758 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccc(Cl)c1F)(C1CC1)O2 587385071 LNCOYSLVPQKHEA-IBGZPJMESA-N 345.801 4.640 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCc3c1[nH]c1ccc(C)cc31)O2 587396339 JGJWZELTPCITFA-JOCHJYFZSA-N 346.430 4.564 0 1 EJAF CCCCCOc1cccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587401032 PKMPGMQTKAVPDG-HXUWFJFHSA-N 339.435 4.853 0 1 EJAF Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)C(F)(F)C(F)(F)F 587624421 LSJGAJOZLIMAGZ-UHFFFAOYSA-N 325.664 4.818 0 1 EJAF COc1ccc(-c2nc(-c3ccc(F)c(F)c3)cs2)c(OC)c1 587921939 CUWKTIIYGFQAGQ-UHFFFAOYSA-N 333.359 4.773 0 1 EJAF c1ccc(-c2ccc3c(c2)CCN[C@@]32[C@@H]3CCO[C@H]3C23CCCC3)cc1 962673094 ZOXBCTPNQYRYEE-CQOQZXRMSA-N 345.486 4.674 0 1 EJAF c1coc(CN2CCc3sccc3[C@H]2c2ccc3c(c2)CCC3)c1 962705137 KCHUGUZRQMSKEV-OAQYLSRUSA-N 335.472 4.978 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccccc2-c2ncc[nH]2)N1 962961629 XQQCBYMKTFSMKJ-VLIAUNLRSA-N 342.446 4.572 0 1 EJAF CCc1nc(N)cc(C)c1-c1cccc2c(C)c(CCCOC)[nH]c12 1772588869 OLASUJTYVIMLOQ-UHFFFAOYSA-N 337.467 4.570 0 1 EJAF O=C(CCCCCCCC=Cc1ccc2c(c1)OCO2)N1CCCC1 2356405898 HRMXETZEKQCWBC-UHFFFAOYSA-N 343.467 4.782 0 1 EJAF CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 5459513 YGMDGLJSAVHRSV-XANOBKEWSA-N 344.495 4.696 0 3 EJAF Sc1nnc(-c2ccco2)n1-c1ccc(Oc2ccccc2)cc1 2911291 RNCPZMVBNVIFMS-UHFFFAOYSA-N 335.388 4.608 0 1 EJAF CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@]4(C)CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 5711866 GXMMKARTZXYAEA-SAEBETIVSA-N 344.495 4.696 0 1 EJAF Cc1ccc([C@H]2Nc3c(C(=O)O)cccc3[C@H]3[C@H]4CC[C@H](C4)[C@@H]23)cc1 6627440 KLQWPEILMZRYCO-MZCHELMPSA-N 333.431 4.990 0 1 EJAF C[C@]12C[C@H](CCCCF)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 13651933 FBEUVWACMBTMOT-USUWBSJTSA-N 346.486 4.975 0 1 EJAF C[C@H]1CN(C[C@@H]2C[C@@H]2c2ccccc2)CC[C@@]1(C)c1cccc(O)c1 13779628 ZBKMHZDNQWQSNM-KMGZYFLFSA-N 335.491 4.795 0 1 EJAF COc1ccccc1-c1ccc(CC[C@@H]2CCCNC2)c(Cl)c1 29560525 AXCZNRNHTHKVAV-HNNXBMFYSA-N 329.871 4.948 0 1 EJAF N=C(N)c1ccc(OCCCCCCCCOc2ccccc2)cc1 38694533 AIXDOLKTSATPBI-UHFFFAOYSA-N 340.467 4.769 0 1 EJAF O=C(CC1CCCC1)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O 42887771 DHWTVCHLMXAWGK-UHFFFAOYSA-N 345.442 4.882 0 1 EJAF CCc1ccc(-c2ccc(-c3nc(N)nn3-c3ccccc3)cc2)cc1 64675605 OIXGPROTUZKKIU-UHFFFAOYSA-N 340.430 4.746 0 1 EJAF O=C(c1ccc2cc[nH]c2c1)N1CCC[C@H]2c3ccccc3CC[C@@H]21 96169193 CGRDCXISGARMSI-FPOVZHCZSA-N 330.431 4.503 0 1 EJAF c1ccc(-c2ccccc2CN2CCN(c3ccccc3)CC2)cc1 96910032 UCRKMUUOHCZVJX-UHFFFAOYSA-N 328.459 4.676 0 1 EJAF Cc1ccc(NC2=NN=Cc3cc4cc(C)ccc4nc3S2)cc1 98084159 UVCYZTVHCBOXIL-UHFFFAOYSA-N 332.432 4.759 0 1 EJAF c1ccc(CCN[C@H]2CC[C@@H](Nc3cccc4cnccc34)CC2)cc1 101079396 IALIUHKRIFAJDB-MEMLXQNLSA-N 345.490 4.790 0 1 EJAF O[C@]1(C(F)(F)F)c2ccccc2-c2c(-c3ccccn3)cccc21 144721053 VLUDTFAOVHTSEP-GOSISDBHSA-N 327.305 4.527 0 1 EJAF CC(=O)c1ccc2nc(Cc3ccc(C)c(C(F)(F)F)c3)[nH]c2c1 587095734 SOFJABVPQWOUHU-UHFFFAOYSA-N 332.325 4.684 0 1 EJAF CCO[C@H]1CCCc2c1nc1cccc3c1c2-c1ccccc1C3=O 587107757 VDDRJVPKLHXISY-SFHVURJKSA-N 329.399 4.860 0 1 EJAF CC[C@@H](c1ccccc1)[C@@]1(c2ccccc2)NCCc2c(C)ccnc21 963078893 ZSJRCHKTMAVFLS-LADGPHEKSA-N 342.486 4.973 0 1 EJAF CCCCCC[C@@H](O)CCCCCCCCC[C@@H](CO)C(=O)O 2356326483 XGGSJERMQWHBRI-ZWKOTPCHSA-N 330.509 4.522 0 1 EJAF CC=C(C)[C@@H]1O[C@@H]2C(C)=C[C@](C)(C=CC(=O)O)[C@@H]3C(C)=C[C@@]1(C)[C@]23C 2356464343 GNTZLKVQQONGDC-ZEOIANDVSA-N 342.479 4.916 0 1 EJAF CCCC[C@H](CC)CC=C[C@](O)(CC)C[C@@H](CC)[C@H](O)CC(=O)O 2356788748 CJYXDBFLCMPXLA-JRBPQWBISA-N 342.520 4.542 0 1 EJAF CC(C)=C1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21 13738222 NJUSHLPQKJYNMD-UHFFFAOYSA-N 330.475 4.587 0 1 EJAF Cc1cccc(NC(=O)c2cc(-c3cccc4ccccc34)ccn2)n1 28900361 XVYONOCLYXYBOA-UHFFFAOYSA-N 339.398 4.858 0 1 EJAF Cc1ccc2c(c1)S[C@H](C(=O)O)CC(c1ccc(F)cc1C)=N2 28976820 NKSQHJPPQVCEGP-KRWDZBQOSA-N 329.396 4.512 0 1 EJAF Cc1ccc2c(c1)[C@H](OC1C[C@@H]3CC[C@H](C1)N3C)c1ccccc1CC2 31555321 ZVJKWNUTNBSFNC-MAVPEBGTSA-N 347.502 4.825 0 1 EJAF Cc1ccc(CNc2ncc(-c3ncc(C)o3)c(-c3ccco3)n2)cc1 82219731 SPVFZAIFHFRIDH-UHFFFAOYSA-N 346.390 4.621 0 1 EJAF COC(C)(C)CCC/C(C)=C\CCSCC(=O)C(F)(F)F 103178622 WYVVOTBRVYMMFA-WQLSENKSSA-N 326.424 4.783 0 1 EJAF CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@@H](C)CO)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H]3C[C@]312 118926707 FHAMDNXTPYSJGZ-YDAIDQRWSA-N 346.555 4.899 0 1 EJAF CC[C@H](C)CC(=O)O[C@@H]1CC[C@H]2C(=O)c3occ(C)c3C[C@]2(C)[C@H]1C 169668625 RQNLXNVAPCIJPG-MEMSWLIKSA-N 346.467 4.727 0 1 EJAF FC(F)(F)Oc1cc2nc(-c3occ4c3CCC4)[nH]c2cc1Cl 586905072 GHKLBFRJOMQGKX-UHFFFAOYSA-N 342.704 4.864 0 1 EJAF CCCC(Br)(CCC)c1nc2cccc(OC)c2[nH]1 586970653 HWCLQVPHQLZULO-UHFFFAOYSA-N 325.250 4.762 0 1 EJAF O=C1c2ccccc2-c2cc(-c3cnc4ccccn34)nc3cccc1c23 587108047 XRVALLNUQQNPKJ-UHFFFAOYSA-N 347.377 4.761 0 1 EJAF O=C1c2ccccc2-c2cc(C[C@@H]3CCCCC3=O)nc3cccc1c23 587207462 LCBSGEGGOFSOEX-AWEZNQCLSA-N 341.410 4.748 0 1 EJAF CC[C@@]1(c2ccc(C(F)(F)F)cc2)CC(=O)c2cc(C)cc(N)c2O1 587381457 JFEWDVIIXUZNKJ-SFHVURJKSA-N 349.352 4.867 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCSc3ccc(Cl)cc31)O2 587414060 KCOQWGMTIHUURC-SFHVURJKSA-N 345.851 4.587 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccs1)(C1CCCC1)O2 587414228 RSXIJLHWJGBCOG-IBGZPJMESA-N 327.449 4.690 0 1 EJAF C[C@H](c1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1)N(C)C 587500854 ABFLRNULNFVZGV-QRQCRPRQSA-N 349.474 4.895 0 1 EJAF Cc1c(F)ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1F 587506550 OABKIULIKINAKJ-SFHVURJKSA-N 328.358 4.859 0 1 EJAF Cc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587821943 YXFPZIHBEGKHDT-PIGZYNQJSA-N 334.232 4.520 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC2(C)C)N1 587824450 WUOBZXMUWJVIFP-QLJPJBMISA-N 326.253 4.528 0 1 EJAF COC1([C@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)CCCCC1 962694584 CFHSGYJDIPDPPG-HNAYVOBHSA-N 349.515 4.580 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(C[C@H](OC)C2(CC)CC)N1 962949132 PHCGHFISRUXLDK-IBZMOEQTSA-N 326.484 4.513 0 1 EJAF COc1ccc2c(c1)[C@H](c1cc(OC)c3occ(C)c3c1)N[C@@H]1CC[C@H]21 962995169 MGCQXHHYFIJVEN-BSIFCXSSSA-N 349.430 4.697 0 1 EJAF Cc1ccc(OCC(=O)N(Cc2cccs2)C2CCCCC2)cc1 1772596888 RDFNFNLGHYRKOB-UHFFFAOYSA-N 343.492 4.797 0 1 EJAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CCc4cocc4[C@@]3(C)CC[C@@H]21 2356467242 IGYDONOPDSVEGH-LXDWIVHCSA-N 330.468 4.879 0 1 EJAF O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(Cl)cc(Cl)c1 3897479 AVWVMBPMPSMFLW-UHFFFAOYSA-N 338.278 4.940 0 1 EJAF COc1ccc2c(c1)nc1n2[C@H](c2c(F)cccc2Cl)SC1 5544229 FYHTYCWPRDGVDK-INIZCTEOSA-N 334.803 4.631 0 1 EJAF CC1(C)CCC[C@@]2(C)Oc3cc(Br)c(O)cc3C[C@H]12 13380970 ZERJYIYMIXACEB-GDBMZVCRSA-N 325.246 4.675 0 1 EJAF biogenic CC(C)C1CCC(O[C@](C)(Cc2ccc(Cl)cc2)C(=O)O)CC1 27547061 AAWHPCMLDVTUBE-GXOAENINSA-N 338.875 4.957 0 1 EJAF Clc1cccc(-c2nncn2[C@H]2CCc3ccccc32)c1Cl 28898191 BFQHGADJAGFRFX-HNNXBMFYSA-N 330.218 4.788 0 1 EJAF Cc1ccc2c(c1)S[C@@H](C(=O)O)CC(c1ccc(F)cc1C)=N2 28976824 NKSQHJPPQVCEGP-QGZVFWFLSA-N 329.396 4.512 0 1 EJAF O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(CCc2ccccc2)cc1 45287096 XCJJDOWGIZSDKH-JOCHJYFZSA-N 346.426 4.547 0 1 EJAF O=C(O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1 98207893 URCXEYDVUSIQLH-UHFFFAOYSA-N 327.767 4.679 0 1 EJAF in-vitro Cc1ccc([C@H]2C[C@H]3CC[C@H]([C@@H]2[C@@H](O)c2ccc(C)cc2)N3C)cc1 100908412 PPVYIILPSPTLOM-JLMDMGSGSA-N 335.491 4.603 0 1 EJAF Cc1ccccc1C(=O)Nc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 164811481 WEDZUAVNOJHWOG-UHFFFAOYSA-N 345.377 4.930 0 1 EJAF CN(Cc1ccccc1F)c1cc2c(c3c1ccn3C)[C@H]1CC[C@@H]2O1 169299352 ZTLGKYBTPQFVKF-RBUKOAKNSA-N 336.410 4.860 0 1 EJAF C[C@@H](SCc1ccccc1)c1nc2cncc(Br)c2[nH]1 586963080 JOQGJKSFHKEREU-SNVBAGLBSA-N 348.269 4.715 0 1 EJAF CC(=O)Nc1ccc(Cl)c(-c2nc3ccc(OC(C)C)cc3[nH]2)c1 587050932 SHJOMZIAWPGPDW-UHFFFAOYSA-N 343.814 4.629 0 1 EJAF COc1cc2nc(Cc3ccc(C)c(C(F)(F)F)c3)[nH]c2cc1F 587094824 IRZIPWISUMOJCF-UHFFFAOYSA-N 338.304 4.629 0 1 EJAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2cccc(C(C)(C)C)c2[nH]1 587163970 PNKLFOIXTVCTJW-SFHVURJKSA-N 325.431 4.651 0 1 EJAF C[C@@H]1CCC[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587352700 NLQLVNKYCQINNZ-WHIIXXIBSA-N 340.394 4.839 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CC(C)(C)CC2)N1 587817536 LSRALYNHXRAJFH-PIGZYNQJSA-N 338.264 4.694 0 1 EJAF CCCCNC(COc1ccc(C)cc1)COc1ccc(C)cc1 2178320142 LCHUVNBRJUWEGK-UHFFFAOYSA-N 327.468 4.520 0 1 EJAF Cc1ccc(C)c([C@H](O)c2nc(-c3cccc4ccccc34)c[nH]2)c1 61905199 XTFDZEIJMJOQPA-NRFANRHFSA-N 328.415 4.928 0 3 EJAF Cc1c(C)c2c(c(C)c1N)C[C@@](C)(CSCc1ccccc1)O2 13652089 QZBIXUFOADJZKN-FQEVSTJZSA-N 327.493 4.821 0 1 EJAF O=C(O)[C@H](CSCCSCc1ccccc1)Cc1ccccc1 27656483 AGEKGASWWFDMHJ-SFHVURJKSA-N 346.517 4.597 0 1 EJAF CC(=O)C[C@@H](C)CCc1ccc(Oc2cnc(OC(C)C)cn2)cc1 96167514 QPONUCLTSSCOCO-HNNXBMFYSA-N 342.439 4.604 0 1 EJAF COc1cc2c(cc1[C@@H](C)NCc1ccccc1)CCC(C)(C)O2 96932109 WSNHSMQHBQKNRY-OAHLLOKOSA-N 325.452 4.650 0 1 EJAF COc1cccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3[nH]nc(C)c32)c1 101955263 LCYJQZZWIZRKTC-QGZVFWFLSA-N 337.423 4.577 0 1 EJAF CCO[C@@H](C)c1nc(C)c(-c2nc3cc(F)c(F)c(F)c3[nH]2)s1 587014195 ITBCTMIJXIIPKX-ZETCQYMHSA-N 341.358 4.510 0 1 EJAF COc1c(F)cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1F 587135208 UXGZXCJODMIFMN-UHFFFAOYSA-N 328.240 4.536 0 1 EJAF Nc1ccc(F)c(Cc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c1 587140923 JIWPDJJFBRKTAJ-UHFFFAOYSA-N 343.711 4.547 0 1 EJAF COc1nccc2[nH]c(-c3sccc3-c3ccc(F)cc3)nc12 587165014 IOFHVJAJAOHJTI-UHFFFAOYSA-N 325.368 4.501 0 1 EJAF C[C@@H](Oc1ccc(F)cc1)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587168638 KCMZBGNTZNJWLQ-MRVPVSSYSA-N 342.267 5.000 0 1 EJAF O=C1C[C@H](c2cccc(OC(F)F)c2)Oc2c1ccc1c2CCCC1 587507202 PBZTZYPNKLRBRZ-GOSISDBHSA-N 344.357 4.873 0 1 EJAF CC[C@]1(C2CCC(OC)CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587527040 YFBPTQATSGBAMO-CNXQINBVSA-N 342.479 4.885 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCC(F)(F)CC2)N1 587723895 ZATBAMSQFCNSGR-VIFPVBQESA-N 348.206 4.527 0 1 EJAF CCc1oc2ccccc2c1C(=O)c1cc(O)cc(Br)c1 1857554406 HHGOZRGVWCOFTD-UHFFFAOYSA-N 345.192 4.694 0 1 EJAF CCCCOC(C)(C)[C@@H](O)CCC(C)=CCCC(C)=CC(=O)OC 2356431929 KLCRMOLQCQAIIJ-SFHVURJKSA-N 340.504 4.569 0 1 EJAF COc1cc(O)cc(C=Cc2ccccc2)c1Cc1ccc(O)cc1 2356760691 DUQJBBKYMADWET-UHFFFAOYSA-N 332.399 4.868 0 1 EJAF FC(F)(F)c1ccccc1-c1cc(NCc2ccccc2)ncn1 4239229 JJQXYIZIEYWJDJ-UHFFFAOYSA-N 329.325 4.775 0 1 EJAF FC(F)(F)c1ccccc1-c1cncnc1NCc1ccccc1 4239239 SUOAUECDCKFNFH-UHFFFAOYSA-N 329.325 4.775 0 1 EJAF C=CC(=O)Nc1ccc2ncnc(Nc3ccc4ccccc4c3)c2c1 34490526 FHVUDXWQGAWJQR-UHFFFAOYSA-N 340.386 4.651 0 1 EJAF CCCCOC(=O)c1ccc(Cl)cc1NC(=O)c1ccccc1C 40395213 OHFYEQRMZKWAIT-UHFFFAOYSA-N 345.826 4.858 0 1 EJAF C[C@@H]1CCCN(Cc2coc(-c3ccc(Cl)cc3Cl)n2)C1 72101380 VXRZXKFNHLHAPB-LLVKDONJSA-N 325.239 4.880 0 1 EJAF CCCCCn1c(-c2ccsc2)nc2c(NCC3CC3)ncnc21 82181098 YOWFKYRIIMLJHK-UHFFFAOYSA-N 341.484 4.567 0 1 EJAF Fc1ccc(C(OC2C[C@H]3CC[C@H](C2)O3)c2ccc(F)cc2)cc1 100878432 IBEURBQLLHBFBQ-QZTJIDSGSA-N 330.374 4.781 0 1 EJAF Cc1ccc(-n2nc(C)c(/C=C3/C=Nc4ccccc43)c2O)cc1C 102572217 IUADYGKGLBCALL-WJDWOHSUSA-N 329.403 4.760 0 1 EJAF C[C@@H](C(=O)Nc1ccc([C@@H]2CCCNC2)cc1)c1ccc(Cl)cc1 117726080 VUJSBZQFELIDDS-RHSMWYFYSA-N 342.870 4.549 0 1 EJAF COc1cc(C(c2ccc(O)c(OC)c2)[C@H](C)C(C)C)ccc1O 145591492 GMLOUCLTJUCZRG-CYBMUJFWSA-N 330.424 4.539 0 1 EJAF Cc1ccc2nc(-c3cn(-c4ccc(Cl)cc4)nc3C)[nH]c2c1C 587076237 RPASBPLAXVSAPA-UHFFFAOYSA-N 336.826 4.994 0 1 EJAF Cc1ccnc2[nH]c(-c3cnc4ccc(C(F)(F)F)cc4c3)nc12 587111899 IMHGPUNVKOWSKJ-UHFFFAOYSA-N 328.297 4.500 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCSc3cc(C)c(C)cc31)O2 587412870 DFCSIZYFMBNJKG-HXUWFJFHSA-N 339.460 4.551 0 1 EJAF Cc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587815759 PUZLDIKVEZPFSF-KPZWWZAWSA-N 348.259 4.694 0 1 EJAF CC(C)[C@H]1CCC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587824167 UWPWCWDHTNWGFO-NDGTYSDOSA-N 340.280 4.774 0 1 EJAF Cc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)s1 587849829 WFWXDPWLANBNTE-VXJOIVPMSA-N 340.261 4.582 0 1 EJAF CCOC1CCC2(CC1)c1ccsc1CCN2Cc1ccco1 962699911 AWGGZNIUXGWLPC-UHFFFAOYSA-N 331.481 4.574 0 1 EJAF CN1CCc2c(Br)cccc2[C@@H]1c1ccc(Cl)s1 963288579 DSZPGGJAOJJACW-CQSZACIVSA-N 342.689 4.741 0 1 EJAF C[C@@H](CC(=O)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1 13488967 GVETYAOATNXCJI-AWEZNQCLSA-N 333.387 4.670 0 1 EJAF CSc1nc(Nc2cc(Cl)cc(Cl)c2)c2cccnc2n1 27648999 OSJWDVGUVUFDGR-UHFFFAOYSA-N 337.235 4.797 0 1 EJAF COc1ccc(-c2cocc2-c2cc(OC)c(OC)c(OC)c2)cc1 36477195 LETFYOPOOTYLDT-UHFFFAOYSA-N 340.375 4.648 0 1 EJAF O=C(O)c1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)cc2)on1 62232974 CRBAAYIDMGMAEW-UHFFFAOYSA-N 333.265 4.726 0 1 EJAF COc1ccc2c(c1)CCCCN2c1nc(Cl)nc2ccccc12 103246806 LWWXDUNCVOBLNM-UHFFFAOYSA-N 339.826 4.766 0 1 EJAF c1ccc(CO[C@H]2CCCn3nc(COc4ccccc4)cc32)cc1 299836430 GRKBJXUSSNESGO-NRFANRHFSA-N 334.419 4.514 0 1 EJAF Cc1cc(Cl)cc2nc(Cc3csc(-c4ccco4)n3)[nH]c12 587018023 UBKHLBUSEARIHF-UHFFFAOYSA-N 329.812 4.832 0 1 EJAF CC(C)(C)c1ccc2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c2c1 587177374 GKJJWAAOFKUBDY-UHFFFAOYSA-N 338.430 4.662 0 1 EJAF CSc1ccc(-c2nc3cccc4c3c(c2CC(C)=O)CC4)cc1 587216707 KHOMAPUNJMQIHW-UHFFFAOYSA-N 333.456 4.854 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H](C)Cc1ccc(C(C)C)cc1)O2 587406858 WJRLEMYCPYZMSI-VFNWGFHPSA-N 337.463 4.913 0 1 EJAF C[C@]1(c2ncc(Cl)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587502969 JIGJDSACLLOLEY-LJQANCHMSA-N 345.801 4.634 0 1 EJAF Cc1cc(O)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cl 587505977 MVQAQCDVKJMWEC-IBGZPJMESA-N 342.822 4.939 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C2CCCC2)N1 587817673 DMOFLBQKLVYPQN-QLJPJBMISA-N 326.253 4.528 0 1 EJAF COc1cc(C)c(O)n1-c1cc(OC(C)C)c(Cl)cc1Cl 587943143 NLIUEXRPIHDQNR-UHFFFAOYSA-N 330.211 4.594 0 1 EJAF CCc1ccc(C(=O)CCc2nc3cc(Cl)cc(F)c3[nH]2)cc1 587956936 MNEIRFALQQWAPJ-UHFFFAOYSA-N 330.790 4.733 0 1 EJAF CC[C@]1(Cc2nc3ccc(Cl)cc3[nH]2)CC(=O)c2ccccc2C1 587962267 WQLJSYSTTVNBBL-HXUWFJFHSA-N 338.838 4.984 0 1 EJAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2cccc(C)c2OC)N1 962947508 JQJJNMCLDWSJMD-OYHNWAKOSA-N 334.463 4.673 0 1 EJAF CCc1ccccc1[C@]1(C(F)(F)F)NCCc2c1sc(C)c2C 963015542 BQPXTMGVCXZUKS-KRWDZBQOSA-N 339.426 4.879 0 1 EJAF C[C@@]12CC3CC(NCCCCNCc4ccccc4)(C1)C[C@](C)(C3)C2 1857537403 JPOYKFDAFJQLAB-XXXUMOOBSA-N 340.555 4.895 0 1 EJAF COC(=O)c1[nH]c2cc(OC)ccc2c1-c1ccc(C(F)(F)F)cc1 1857597177 LTYGJOLCRWADFF-UHFFFAOYSA-N 349.308 4.649 0 1 EJAF O=C(O)C=CC[C@@H]1[C@@H]2C=C[C@@H]3[C@H](c4ccccc4)C=C[C@@H]4C[C@@H]1[C@H]2[C@@H]43 2356501847 OXHPUGDWCMBQGE-JGPRDBGDSA-N 332.443 4.671 0 1 EJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(C(C)C)=C[C@H]3C(=O)C[C@@H]12 2356687075 CNGZNZZEFGHYIH-BQLRMLCTSA-N 332.484 4.554 0 1 EJAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]21CCCC(=O)O1 13535368 JKDAAJLXLBIPGC-DGYCAGFBSA-N 340.463 4.714 0 1 EJAF Cc1c(C)n(-c2ccccc2)c2nc(-c3ccc(Cl)cc3)nc(N)c12 26675540 PXBRMHZMZPSTSC-UHFFFAOYSA-N 348.837 4.940 0 1 EJAF COc1ccccc1-c1cc(-c2cccc3ccccc23)nc(N)n1 28707216 CKLMIAATVDSYLW-UHFFFAOYSA-N 327.387 4.555 0 1 EJAF CC1(C)C(C(=O)c2cn(C[C@H]3CCCO3)c3ccccc23)C1(C)C 35839503 OAWVBHWINVNAPL-CQSZACIVSA-N 325.452 4.685 0 1 EJAF COc1cc(OC)c2c(C)[n+](-c3ccc(C(C)C)cc3)c(C)cc2c1 40410815 PMYAANPMZDEOPH-UHFFFAOYSA-N 336.455 4.874 0 1 EJAF CNc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1 45337488 OFCNQBFNYGMDQT-UHFFFAOYSA-N 328.824 4.736 0 1 EJAF in-vitro CC[C@H]1CCCCN1c1cc(Oc2cccc3cccnc23)ncn1 82067380 ITFUWMDDVJZZAE-INIZCTEOSA-N 334.423 4.586 0 1 EJAF O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1cccn12 96923834 SSZSGGHRHQXWNB-UHFFFAOYSA-N 337.766 4.583 0 1 EJAF CC[C@@H]1C[C@@H](CC)c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1 100753002 FWJAPKPHDLQMKB-NXEZZACHSA-N 325.330 4.900 0 1 EJAF Cc1cc(C)c2[nH]c(-c3cn(-c4ccc(Cl)cc4)nc3C)nc2c1 587076000 QAKNHAKDZPMCRT-UHFFFAOYSA-N 336.826 4.994 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(-c3ccc(C)o3)c1)O2 587413946 UKSFJEMJXQUARR-HXUWFJFHSA-N 333.387 4.852 0 1 EJAF C[C@@H]1C[C@H]1c1ncc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1 587535960 QKBIVXPBTOBZGX-JGFGOQIWSA-N 339.460 4.852 0 1 EJAF Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)N[C@H](C)c1ccccc1 587631187 ITGQFFBGNAWDJB-SNVBAGLBSA-N 330.790 4.760 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](CC2CCCC2)N1 587819773 NIXCMPSQFXZJGV-QLJPJBMISA-N 326.253 4.744 0 1 EJAF Cc1cc2[nH]c(Cc3ccccc3Oc3ccccc3)nc2c(C)n1 587950728 UHSHLSRKFWEBJX-UHFFFAOYSA-N 329.403 4.958 0 1 EJAF CSc1ccc([C@@]2(C3CC3)NCCc3c2sc(C)c3C)cc1 963010185 MHBWENJTBLLWRT-LJQANCHMSA-N 329.534 4.886 0 1 EJAF COc1cccc2c([C@H]3NCCc4c(Cl)cc(Cl)cc43)c[nH]c12 963114974 YMNFADJRWOVEGL-KRWDZBQOSA-N 347.245 4.718 0 1 EJAF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1c[nH]c2cnc(Cl)cc12 963242368 PLZAVKBCRNRRFG-RNODOKPDSA-N 339.870 4.962 0 1 EJAF Cn1cc(CCNCc2ccc(-c3ccccc3)o2)c2ccccc21 1657690488 JDNZSQOTBLNQCF-UHFFFAOYSA-N 330.431 4.771 0 1 EJAF Oc1nc(-c2cccc(OCc3ccc(F)cc3)c2)nc2ccccc12 1772624990 KXTZYSAIXXRQNN-UHFFFAOYSA-N 346.361 4.721 0 1 EJAF CC(=O)[C@@H]1C[C@H](O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCc1ccoc1 2356419275 MFZHFXAJYFFGAC-XQPJFTJZSA-N 332.484 4.631 0 1 EJAF CCCN1[C@H]2CCC[C@H]1CC(NC(=O)Nc1ccc(C(C)C)cc1)C2 1370002 NMJDXSNLCMCFEH-PMACEKPBSA-N 343.515 4.727 0 3 EJAF Cc1cc(C)cc([C@H](O)c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)c1 61930306 YWLXUSWHDXKDPO-KRWDZBQOSA-N 346.352 4.794 0 3 EJAF O=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1ccccc1 13781354 FWRPUFITEHOETQ-UHFFFAOYSA-N 325.371 4.549 0 1 EJAF in-vivo CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)[C@@H]3CC[C@H]2C3)cc1 28005586 LGVZBTDYYYXPGR-CVEARBPZSA-N 342.435 4.570 0 1 EJAF COc1cc(O)c2c(=O)cc(-c3cccc(-c4ccccc4)c3)[nH]c2c1 28459508 XCFIDJBBECVDGL-UHFFFAOYSA-N 343.382 4.576 0 1 EJAF C[C@@H]1CCCN(C(=O)c2ccc(Nc3ccc(Cl)cc3)cc2)C1 45356202 NNRGYSYUKDMSDT-CQSZACIVSA-N 328.843 4.956 0 1 EJAF CC/C=C\[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@H]12 58655333 XWXPYFOXMZUJSC-BQNUHLLASA-N 330.512 4.617 0 1 EJAF Cc1ccc(SC[C@@H](O)Cn2c3c(c4ccccc42)CCC3)cc1 84710516 YQTLJBQNUCUACY-INIZCTEOSA-N 337.488 4.592 0 1 EJAF CO[C@@H]1[N+]([O-])=C(/C=C/c2cccc3c2oc2ccccc23)CC1(C)C 95585170 ZMRYVDCEJQWEMO-SGWGQVFISA-N 335.403 4.953 0 1 EJAF C[C@@H]1Cc2nc3nc(-c4ccccc4)cc(C(F)(F)F)c3c(N)c2C1 103168664 VSDNSNOFTZFWQX-JTQLQIEISA-N 343.352 4.633 0 1 EJAF Cc1ccc(Nc2nc3nsnc3nc2Nc2ccc(C)cc2)cc1 137512688 YICSRKDJCCNFRN-UHFFFAOYSA-N 348.435 4.585 0 1 EJAF CCN(CC)c1nc(-c2ccc(O)cc2)c(Cc2ccccc2)s1 210757414 CLDBWVBDQILDBJ-UHFFFAOYSA-N 338.476 4.953 0 1 EJAF CC(C)Oc1ncccc1-c1ccc(-c2cnc3[nH]ccc3n2)c(F)c1 224780960 OLSTYQLDSIRWGT-UHFFFAOYSA-N 348.381 4.613 0 1 EJAF COc1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1OC 299828458 NDXSKCMEGUYTPF-UHFFFAOYSA-N 330.387 4.914 0 1 EJAF Nc1cc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)ccc1F 587139535 NSRCEHPTYIPYIE-UHFFFAOYSA-N 333.366 4.530 0 1 EJAF Cc1cc2[nH]c(-c3cc(-c4ccc(F)cc4)n(C)c3C)nc2c(C)n1 587166681 ZXDXGJJDZRQKDI-UHFFFAOYSA-N 334.398 4.695 0 1 EJAF COc1cc(OC)c2[nH]c(-c3[nH]c4ccc(F)cc4c3Cl)nc2c1 587174874 NDILMMOFWFZQBH-UHFFFAOYSA-N 345.761 4.521 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4cccc1c24)-c1ccccc1[C@H](O)C3 587207254 OZADNGLKIFQACP-HXUWFJFHSA-N 349.389 4.703 0 1 EJAF Cc1ccc2nc([C@@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)[nH]c2c1C 587235270 JYMNGQAENXJJBL-HUUCEWRRSA-N 343.471 4.731 0 1 EJAF CCCC[C@@]1([C@@H]2CCOC(C)(C)C2)CC(=O)c2cc(C)cc(N)c2O1 587414436 VFXUOBBIWMNPGN-VFNWGFHPSA-N 345.483 4.677 0 1 EJAF CCOc1ccc(OCC)c(-c2nc3ccc4ncccc4c3[nH]2)c1 587778719 QOSZTLFJKCOHME-UHFFFAOYSA-N 333.391 4.576 0 1 EJAF CC[C@@H]1CCC[C@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587817048 HNORFBXLUAUSKU-PSTGCABASA-N 340.280 4.918 0 1 EJAF C[C@@H]1CC(C)(C)[C@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587818855 FVNBOGVNTPVCPV-CZIZLABSSA-N 340.280 4.774 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2c(Cl)c(Cl)cnc2[nH]1 587928687 AYKRDHQTKIUWAY-BMLIUANNSA-N 348.233 4.719 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2cc(Cl)c(F)cc2[nH]1 587930787 PRTQAGNSZDZUPI-BBATYDOGSA-N 330.790 4.809 0 1 EJAF O=C(Nc1ccccc1F)c1ccccc1NC(=O)C1CCCCC1 653667977 ZWSKFFVCGNHHHN-UHFFFAOYSA-N 340.398 4.597 0 1 EJAF O=C(O)CCc1ccc2[nH]c(-c3cccc(Br)c3)cc2c1 1857629484 BWOSBFYXQXJNFR-UHFFFAOYSA-N 344.208 4.615 0 1 EJAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2c1ncc[nH]1 13765672 SSLMEQBZDUXKMH-CSOYKPOESA-N 338.495 4.727 0 1 EJAF COc1cc2c(c(O)c1CC=C(C)C)C(=O)C[C@H](c1ccccc1)O2 15115080 SIGVEYBZDIDQLH-QGZVFWFLSA-N 338.403 4.616 0 1 EJAF biogenic O=C(CCCN1CCC(c2ccc(F)cc2)CC1)c1ccc(F)cc1 27556723 RURLEBGPJDRKNF-UHFFFAOYSA-N 343.417 4.807 0 1 EJAF Cc1cc(-n2cccc2)c2ncc(CSCc3ccccc3)n2c1 40411423 LNPAIIRCMPZASI-UHFFFAOYSA-N 333.460 4.867 0 1 EJAF Cn1s/c(=N/c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1 103185219 WGIXYQUSWDCXMD-OBGWFSINSA-N 336.247 4.688 0 1 EJAF Cc1ccc(C(=O)[C@H]2[C@@H](c3ccc(C)cc3)C[C@H]3CC[C@H]2N3C)cc1 195155540 BFSSCUMAEUQXSV-YSFYHYPLSA-N 333.475 4.753 0 1 EJAF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2OC1CC1 253633989 POSDCFGKQJATFR-CJRUCWEJSA-N 330.512 4.858 0 1 EJAF Cc1ccccc1-c1nc(=NCc2ccccc2)[nH]c2ccccc12 473106443 XHGGOFRVAOZFQW-UHFFFAOYSA-N 325.415 4.639 0 1 EJAF CCc1oc2ccccc2c1-c1nc2c(Br)ccnc2[nH]1 586902619 DIQHYNKEEWSPCH-UHFFFAOYSA-N 342.196 4.696 0 1 EJAF O=C1O/C(=C\c2nc3cc(Cl)cc(Cl)c3[nH]2)c2ccccc21 586905748 AMIQWOHGQQFCKK-QPEQYQDCSA-N 331.158 4.538 0 1 EJAF CC(=O)c1ccc(-c2cc(-c3nc4cncc(C)c4[nH]3)ccc2F)cc1 587139461 KHSPDFOJMYTZRO-UHFFFAOYSA-N 345.377 4.942 0 1 EJAF CC(C)CC(=O)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587207454 UHWCRDRKRGWTIZ-UHFFFAOYSA-N 329.399 4.604 0 1 EJAF Cc1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587819788 NNRFFTHUIJPGLW-VOJFVSQTSA-N 348.259 4.829 0 1 EJAF Cc1sc2ncnc(-n3nc4cc3Oc3ccc(F)cc3-4)c2c1C 587875862 KPBGOUPAGRHPSC-UHFFFAOYSA-N 338.367 4.406 0 1 EJAF CC[C@]1(Cc2nc3cc(C)cc(C)c3[nH]2)CC(=O)c2ccccc2C1 587959117 CVMDMDMLPVFQNY-JOCHJYFZSA-N 332.447 4.948 0 1 EJAF COc1ccc(CN2CCC(F)(F)[C@H](CCc3ccccc3)C2)cc1 1772619128 DCQXOLJMRQNFGP-LJQANCHMSA-N 345.433 4.785 0 1 EJAF COc1cccc([C@@H](O)c2nc(-c3ccc(F)c(Cl)c3)cs2)c1 61902397 NYWABKJQDHWUEQ-MRXNPFEDSA-N 349.814 4.693 0 3 EJAF Cc1ccsc1CN(C)c1ncnc2ccc(-c3ccoc3)cc12 61931503 QASZHVBKEAXRMM-UHFFFAOYSA-N 335.432 4.896 0 3 EJAF CCC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(Cl)ccc(Cl)c21 13586489 DKHFCUNJXIAWGU-MRXNPFEDSA-N 342.222 4.518 0 1 EJAF in-vitro CCC(CC)(C(=O)O[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C)c1ccncc1 13743810 MLHLEBGVBKWUDV-RANZSIQMSA-N 329.484 4.753 0 1 EJAF CCCCCC[C@@H]1CC(=O)[C@@H]2CCCC[C@@]23CC[C@@H](Cl)CN13 14952808 GMYMXBPMBUGRPG-VXIBKDFQSA-N 325.924 4.930 0 1 EJAF biogenic CC(C)(C(=O)O)c1nc(-c2ccc(Cl)cc2)oc1-c1ccco1 28223700 HFXKXXJOYAQZQH-UHFFFAOYSA-N 331.755 4.617 0 1 EJAF CCN(CC)CCNc1cc(-c2ccc(C)cc2)nc2ccccc12 28245216 PETNVDGLECYYGE-UHFFFAOYSA-N 333.479 4.964 0 1 EJAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 53229402 KVFBEKSKNXEUOG-XQJOZJDQSA-N 332.528 4.985 0 1 EJAF Cc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1C=O 95559761 SWCYTKGXKBPEID-UHFFFAOYSA-N 346.308 4.804 0 1 EJAF CC(C)Sc1nnc(COC2CCCCC2)n1-c1ccccc1 95595653 ZOTKRCQWEIBPKQ-UHFFFAOYSA-N 331.485 4.617 0 1 EJAF CC[C@@H](C)C[C@@H](C)/C=C/CC[C@@H](O)[C@H](Cc1ccc(O)cc1)N(C)C 96902654 KUPOHNLIXOKKCF-LRJOCBKLSA-N 347.543 4.635 0 1 EJAF CCSc1ccc(C(=O)Nc2ccc([C@@H]3CCCNC3)cc2)cc1 117723602 XAKSSLGBWVETCP-QGZVFWFLSA-N 340.492 4.518 0 1 EJAF CC(C)OC(=O)[C@H](C)c1ccc2c(c1)SC[C@@H]1CCCC[C@H]1C2=O 253637228 FNHSFAAMNJNJSV-VNQPRFMTSA-N 346.492 4.837 0 1 EJAF c1ccc(COc2ccc3nc(-c4occ5c4CCC5)[nH]c3c2)cc1 586905609 VPVDYFMUZGSJNG-UHFFFAOYSA-N 330.387 4.891 0 1 EJAF C[C@H](Sc1ncccn1)c1nc2cc(Cl)cc(Cl)c2[nH]1 586960493 CIBZUTCIGLNTTG-ZETCQYMHSA-N 325.224 4.513 0 1 EJAF CC[C@@H](Oc1ccccc1F)c1nc2cc(C(F)(F)F)cnc2[nH]1 587154730 HFWGUICIFSVCON-GFCCVEGCSA-N 339.292 4.646 0 1 EJAF Oc1ccc(Nc2cccc(-c3nc4cc(F)c(F)cc4[nH]3)c2)cc1 587242483 MMKRUDJLZMMKEK-UHFFFAOYSA-N 337.329 4.957 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc([C@H]3C[C@@H]3C)o1)CC2=O 587481994 OAEUAQUJUDZJHE-KLRAXDNASA-N 326.392 4.768 0 1 EJAF CCCC/C=C/[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587817421 BVZOJCOEUSZNSF-LIDODQKTSA-N 326.253 4.910 0 1 EJAF COc1ccc(/C=C\Cc2nc3cc(Cl)c(F)cc3[nH]2)c(OC)c1 587930953 XZBIIONIWGYBSR-ARJAWSKDSA-N 346.789 4.629 0 1 EJAF Clc1ccccc1-c1nc2c(NCc3ccccc3)nccc2[nH]1 74386639 DQLZKZWVIZDZGH-UHFFFAOYSA-N 334.810 4.890 0 3 EJAF OC(COc1ccc2ccccc2c1)COc1ccc2ccccc2c1 1644141 FROUNMYFXOKRIA-UHFFFAOYSA-N 344.410 4.812 0 1 EJAF biogenic CC(C)CCO[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 5962633 INIQMHQPVBEPRG-ZDUSSCGKSA-N 337.725 4.680 0 1 EJAF COc1c2c(c3ccoc3c1OC)O[C@@H](c1ccccc1)C[C@@H]2OC 13480420 OSXFHLNKPJHDAP-CABCVRRESA-N 340.375 4.661 0 1 EJAF biogenic CCCC(=O)c1cnc2c(CO)cccc2c1Nc1ccccc1C 13742256 XILHSDVWNVEOTF-UHFFFAOYSA-N 334.419 4.762 0 1 EJAF O=C(OCCN1CCCCCC1)[C@@H](c1ccccc1)C1CCCCC1 13864159 KXESMFYWBYJVLJ-NRFANRHFSA-N 343.511 4.770 0 1 EJAF CN(C)C1(c2ccccc2)CCC(NCc2c[nH]c3ccccc23)CC1 34029756 SIMLFUJOTUODCL-UHFFFAOYSA-N 347.506 4.657 0 1 EJAF CNCC[C@@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2ccccc21 34986249 ILKQBHSHNTVIIC-FQEVSTJZSA-N 348.490 4.586 0 1 EJAF CN(C)[C@H]1CCc2c(c3ccccc3n2Cc2ccc(Cl)cc2)C1 39214080 SVPKTMDKWXYGER-KRWDZBQOSA-N 338.882 4.762 0 1 EJAF COc1cc(/C=C/c2cc(O)c3ccsc3c2)cc(OC)c1OC 40879183 PEXHXKNLHNMUNN-SNAWJCMRSA-N 342.416 4.803 0 1 EJAF CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)C[C@H]1c1ccc(C)cc1 53230239 DQVOWUXKZUVAOF-SFHVURJKSA-N 347.245 4.999 0 1 EJAF Cc1cccc2cc(Cn3cc(-c4ccccc4)nn3)c(Cl)nc12 53297281 MEJOITCXEFBQCV-UHFFFAOYSA-N 334.810 4.503 0 1 EJAF FC(F)(F)c1ccc(-c2cc(NCc3ccccc3)ncn2)cc1 82161928 XAURWTMZANGTRG-UHFFFAOYSA-N 329.325 4.775 0 1 EJAF CC[C@@H](C)Cn1c(-c2ccc(C)o2)nc2c(NCC(C)C)ncnc21 82178026 PFIIEOJXZQFREC-CYBMUJFWSA-N 341.459 4.509 0 1 EJAF c1cc(C2CC2)ccc1CN1CCC[C@H](Nc2ccc3[nH]ncc3c2)C1 114335995 QUJOREAGMCLAOO-NRFANRHFSA-N 346.478 4.517 0 1 EJAF CC[C@@H](c1ccc(Cl)cc1)N1CCC2(CCC(=O)CC2)OC1=O 146199439 XDNCKBQJWARRIF-INIZCTEOSA-N 335.831 4.515 0 1 EJAF CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2ccccc2[nH]1 587190284 JHCTUVRQTIPBOK-QGZVFWFLSA-N 337.423 4.519 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1cc(-c4ccccc4)cs1)[C@@H](C2)C3=O 587450546 HLASSTZRBFIQDG-KKSFZXQISA-N 348.423 4.912 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc(O)cc(C(C)C)c1)CC2=O 587489594 OJIFAZNEANLCKJ-FQEVSTJZSA-N 340.419 4.880 0 1 EJAF Cc1ccc(F)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1F 587507522 RBQHHZSJTADZGH-KRWDZBQOSA-N 328.358 4.859 0 1 EJAF FC(F)(F)c1cccc2nc(COC/C=C\c3ccccc3)[nH]c12 587781157 QWMLZEVKJZTQBS-YVMONPNESA-N 332.325 4.812 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C2CCCC2)N1 587817670 DMOFLBQKLVYPQN-HWPZZCPQSA-N 326.253 4.528 0 1 EJAF Cc1ccccc1C(C)(C)c1nc2ccc(Br)c(O)c2[nH]1 587954734 DUFIJMTYYSIJRJ-UHFFFAOYSA-N 345.240 4.665 0 1 EJAF COc1cc2nc(/C=C/c3cccc4ccccc34)[nH]c2cc1OC 587969492 UIQCSAWUYZRWPM-ZHACJKMWSA-N 330.387 4.904 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@@H]1C(=O)c1ccc(F)c(C)c1 963239997 KFZOHJJERAFBNJ-FOIQADDNSA-N 325.427 4.715 0 1 EJAF c1ccc(-c2cc([C@@H]3COC4(CCCCC4)O3)nc(C3CC3)n2)cc1 1857539854 OYQZZOHKHZHKOP-IBGZPJMESA-N 336.435 4.769 0 1 EJAF CO[C@]1(C)CCC=C(C)CCC2=C(C)CO[C@@H]2C=C(C)CC[C@H]1O 2356422996 LRMBVPPNMSRMSA-NJDAHSKKSA-N 334.500 4.715 0 1 EJAF O=C(O)[C@@H]1CCC[C@H](NCCC=C(c2ccccc2)c2ccccc2)C1 27727700 ZKQPUXMHPHTOSO-RTWAWAEBSA-N 349.474 4.741 0 1 EJAF O=C(NC1CCCCC1)c1cccnc1Oc1ccccc1Cl 72180518 OTRPLLCDMZYHHI-UHFFFAOYSA-N 330.815 4.590 0 1 EJAF CCCCCn1c(-c2cccs2)nc2c(NCC3CC3)ncnc21 82181156 HZYRFFHDAJIHLX-UHFFFAOYSA-N 341.484 4.567 0 1 EJAF O=C(O)c1[nH]c2ccccc2c1CCCOc1cccc2c1CCCC2 95595657 NWRCDRTZFGXEFL-UHFFFAOYSA-N 349.430 4.757 0 1 EJAF Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccccc4)cc3)[nH]c2c1 113981850 XKLFYTKDXSVKQI-UHFFFAOYSA-N 328.371 4.904 0 1 EJAF CCCCSc1nc([C@H](C)c2c(F)cccc2Cl)cc(=O)[nH]1 169352189 YCFZWRSEMHIJLW-JTQLQIEISA-N 340.851 4.606 0 1 EJAF Cc1ccc2c3c(c4c(nc13)-c1cccc(N)c1C4)-c1ccccc1C2=O 587097483 JEVZLDHYIUXFQT-UHFFFAOYSA-N 348.405 4.908 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccn(-c3cccc(C)c3C)c1)O2 587392321 YRFFDARUSSQGFS-NRFANRHFSA-N 346.430 4.691 0 1 EJAF Cc1ccc(-c2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)o2)cc1 587412315 MVRWJOFLKUIUAR-HXUWFJFHSA-N 333.387 4.852 0 1 EJAF Cc1ccc(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(C)c1 587659979 LQLHDEXBJPSQME-UHFFFAOYSA-N 344.389 4.809 0 1 EJAF CCCC1(CCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813707 PJHPXYUZIWHRQX-NSHDSACASA-N 328.269 4.918 0 1 EJAF Cc1cccc(C)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587820518 PPZBTSZSTQWWDE-SGTLLEGYSA-N 348.259 4.829 0 1 EJAF CC(C)c1nn(C)c2c1[C@H](c1ccccc1-c1cccs1)NCC2 962921990 PPPHTKNSLFSFLN-FQEVSTJZSA-N 337.492 4.507 0 1 EJAF CC(=O)O[C@@H]1C[C@]2(C)CC[C@]3(C)CC(=O)[C@]4(C)C[C@@H]4[C@@H]3[C@@H]2[C@H]1C(C)C 2356381668 VAKZLPFJGPSCJW-DSQIZMAOSA-N 346.511 4.632 0 1 EJAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)c3cocc3CC[C@@H]21 2356467240 IGYDONOPDSVEGH-GZSKETOLSA-N 330.468 4.879 0 1 EJAF COc1ccccc1-c1noc2nc(Oc3ccccc3F)ccc12 205223573 VXLAMEKROZUYKV-UHFFFAOYSA-N 336.322 4.830 0 3 EJAF CC(C)=CCC/C(=C\CC/C(=C\CCc1ccoc1)C(=O)O)C(=O)O 5842365 QZDPUYWKZQBXTJ-SCNFBCNRSA-N 346.423 4.761 0 1 EJAF O[C@@](c1ccc(Cl)cc1)(c1cccnc1)c1cc2ccccc2o1 38493348 ZDHLOXHPJCSPNC-FQEVSTJZSA-N 335.790 4.765 0 1 EJAF O=C(Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)c1ccccc1 63539791 JFKIXRTUZAZONT-UHFFFAOYSA-N 348.793 4.531 0 1 EJAF Cc1ccc(C2=NN(C(N)=S)[C@@H](c3cccc4ccccc34)C2)cc1 95581950 WFADQLXGYLZEED-HXUWFJFHSA-N 345.471 4.543 0 1 EJAF O=C1C[C@@H](c2cccnc2)Sc2ccccc2N1Cc1ccccc1 95591059 SKUZWMPPLLRVHN-FQEVSTJZSA-N 346.455 4.852 0 1 EJAF COC(=O)/C=C(/C)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 136311169 BNYWADFAGBPZJB-RYTYQXOESA-N 336.516 4.880 0 1 EJAF CCCCCOCC[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 169369766 FPOXAAIVOYSOPE-CLCQPTCASA-N 338.488 4.578 0 1 EJAF COc1ccc(COc2noc3c(-c4cnccc4C)cccc23)cc1 205215396 DTWDEKUHGNISFQ-UHFFFAOYSA-N 346.386 4.786 0 1 EJAF CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)C)CC[C@@H]2[C@]23C[C@@H]2[C@@](C)(O)CC[C@@]13C 257464886 KLONPCIQOJGNBV-SVMKMBGISA-N 348.527 4.568 0 1 EJAF CCOC(=O)Cc1ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc2c1 586879711 HVRRAHIMKAKHFU-UHFFFAOYSA-N 334.419 4.603 0 1 EJAF COc1cc2nc(-c3ccccc3-c3ccc(O)cc3)[nH]c2cc1F 586898322 GKZIWGHXGWZXBI-UHFFFAOYSA-N 334.350 4.750 0 1 EJAF Cc1ccc(CSCCc2nc3cc(F)c(F)c(F)c3[nH]2)cc1 586969851 ALKOPOIIXGYYPJ-UHFFFAOYSA-N 336.382 4.765 0 1 EJAF Fc1cc2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c2c(F)c1F 587085278 QFGQBSKIQOIKHY-UHFFFAOYSA-N 333.700 4.849 0 1 EJAF Cc1nccc2[nH]c([C@H](Nc3ccccc3)c3ccccc3F)nc12 587148292 ATNKJLIWVWKKKE-LJQANCHMSA-N 332.382 4.607 0 1 EJAF COc1cccc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c12 587150480 RMYMXVLJLHBWLU-LJQANCHMSA-N 347.393 4.912 0 1 EJAF CCc1ccc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc2c1 587232602 VMJJLQKYDKCOKR-UHFFFAOYSA-N 331.419 4.675 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(F)c(Cl)c1Cl)O2 587381869 MLJDGKKOKCEMQD-CYBMUJFWSA-N 340.181 4.730 0 1 EJAF Cc1ccc(-c2[nH]c3cc(Cl)c(F)cc3c2Cn2cncn2)cc1 587632383 WAVORCUWAKMYIU-UHFFFAOYSA-N 340.789 4.576 0 1 EJAF Brc1ccc2nc(COC/C=C/c3ccccc3)[nH]c2c1 587781947 ZPNAOYVBKGTQHU-QPJJXVBHSA-N 343.224 4.555 0 1 EJAF OC1=C[C@@H](c2cccnc2)N(c2ccccc2)[C@H](c2cccnc2)C1 653810987 VJQCZMVRJHYIBI-SFTDATJTSA-N 329.403 4.611 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@]12CC[C@H](C(=O)OCC)[C@H](C)C2 963241570 MYHFPAJGUQZTIO-KZFRKFNSSA-N 343.511 4.538 0 1 EJAF O=C(O)[C@H]1CCCN(CC/C=C/c2ccccc2-c2ccccc2)C1 1857635499 NEDJYMQHYGTIFW-YLZBSDIZSA-N 335.447 4.554 0 1 EJAF COC(=O)C(=CC[C@@H]1O[C@@H]2C=C(C)CC[C@H]2[C@H]1C)CCC=C(C)C 2356464588 PACASBDEISTIRK-BTHPGYMESA-N 332.484 4.982 0 1 EJAF Cc1cccc([C@@H](O)c2nc(-c3ccc4ccccc4c3)c[nH]2)c1C 61905039 BYIBMTAOUHBUTD-OAQYLSRUSA-N 328.415 4.928 0 3 EJAF COc1ccc(-c2ccc(C(=O)NCC(C)C)c3occc23)c(C)c1 61925969 WDVRHJBUKUCIEP-UHFFFAOYSA-N 337.419 4.803 0 3 EJAF Cc1ccc2cc3cc(C(=O)N[C@@H]4CCC[C@H](C)[C@@H]4C)oc3nc2c1 4906100 XRSUPQBRKDXAKI-GRDNDAEWSA-N 336.435 4.844 0 1 EJAF CC(=O)O[C@@H]1CC(C)(C)[C@H]2CCC3=C[C@](O)(C(C)C)CC[C@H]3[C@]2(C)C1 14411157 KGANMLYITYVGQK-MWGJNXKLSA-N 348.527 4.878 0 1 EJAF COc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2C(C)C)cc1 27190817 HDLGENBELOMBPL-NHCUHLMSSA-N 337.463 4.626 0 1 EJAF CCCCN(CCCC)C[C@H](O)c1cc(OCC)nc2ccccc12 32187810 ORWSAERPNMMXDR-FQEVSTJZSA-N 344.499 4.569 0 1 EJAF O=C(O)[C@H](Sc1nc2cc(Cl)ccc2s1)c1ccccc1 39342296 RZBXFBBFXGSOEX-CYBMUJFWSA-N 335.837 4.868 0 1 EJAF COc1ccc2c(c1)CC[C@H](Cc1ccccc1C(F)(F)F)C2=O 64459367 POZWQFDHWOZPRT-CQSZACIVSA-N 334.337 4.702 0 1 EJAF COc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1OCC(C)C 95560168 XXAXQOPLDPCREA-HNNXBMFYSA-N 342.439 4.613 0 1 EJAF COC(=O)/C=C(\C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@H](O)C[C@H]12 95911996 GORPKZYGDKNNSA-LNFMDRFSSA-N 334.500 4.656 0 1 EJAF biogenic,in-vitro Cc1ccc(C2=NN(c3nc(O)cs3)[C@H](c3ccc(C)cc3)C2)cc1 169726247 BQRGQEHXXXZSHK-SFHVURJKSA-N 349.459 4.821 0 1 EJAF Cc1ccc2c(c1)CCCN2C(=O)c1sc2ccccc2c1F 204928429 VQGJUPHDXBAKQS-UHFFFAOYSA-N 325.408 4.942 0 1 EJAF COc1cccc(-c2ccc(C(=O)N(C)c3cccc(C)c3)o2)c1F 299837261 PRHQQYZNJPVDHZ-UHFFFAOYSA-N 339.366 4.679 0 1 EJAF CC[C@H](Oc1ccccc1Cl)c1nc2c(F)cnc(Cl)c2[nH]1 587062535 UXZNSKKCYUZMMI-JTQLQIEISA-N 340.185 4.934 0 1 EJAF Cc1ccc2c(ccc3nc([C@@H]4C[C@@H]4c4cccc(F)c4F)[nH]c32)n1 587152407 MPZMFIONLJNYCA-ZIAGYGMSSA-N 335.357 4.969 0 1 EJAF CC(C)(C)OC(=O)N[C@@H](c1nc2cccc(Cl)c2[nH]1)C1CCCC1 587224127 DYCTZAKNOBUQCB-CQSZACIVSA-N 349.862 4.972 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCSc3c(Cl)cccc31)O2 587415353 RLQZJMZEMNKQST-GOSISDBHSA-N 345.851 4.587 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(F)cc1C)CC2=O 587466108 ISGBKKKVAHKGMF-HXUWFJFHSA-N 328.383 4.673 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](c1cccs1)(C(C)C)CC2=O 587494448 LVSBWFHQNXAAAJ-LJQANCHMSA-N 330.449 4.923 0 1 EJAF CC(C)[C@@H]1CCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587601902 GDGMDBUZQSCLIC-KLHJMIIUSA-N 338.403 4.549 0 1 EJAF Cc1cccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587814364 HKBRFPDKZLRBDP-KZULUSFZSA-N 348.259 4.694 0 1 EJAF C[C@@H](Cn1cc(Cl)cn1)c1nc(-c2ccc(F)c(F)c2)cs1 587922473 SDUIULCCAGNISS-VIFPVBQESA-N 339.798 4.742 0 1 EJAF Cc1cc(Nc2nccc(C)n2)cc(-c2cccc(CCC(=O)O)c2)c1 1772590152 VLDPYGFLIHZQNH-UHFFFAOYSA-N 347.418 4.521 0 1 EJAF CCN1Cc2cc(OCc3cc(C)nn3C)ccc2-c2cccc(C)c21 1857653911 AQALGDCTYJYJEF-UHFFFAOYSA-N 347.462 4.623 0 1 EJAF Brc1cc2c(c(C3C4CC5CC(C4)CC3C5)c1)OCCO2 2356613225 DJQDRMWVVLMEOY-UHFFFAOYSA-N 349.268 4.760 0 1 EJAF COc1cccc([C@@H](O)c2nc(-c3ccc(Cl)cc3)cs2)c1 61898575 SDIFAPJJWVMJSI-MRXNPFEDSA-N 331.824 4.554 0 3 EJAF CCn1c(C(=O)NCc2ccccc2C)cc2oc3ccccc3c21 5135186 KYBCTCFOTSTTDH-UHFFFAOYSA-N 332.403 4.646 0 1 EJAF aggregator CCCCCC(=O)Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 45356000 QOUQAEHRDIQTFC-VOTSOKGWSA-N 326.392 4.754 0 1 EJAF COc1ccc(C(=O)c2coc3c(Cl)c(Cl)c(O)cc23)cc1 72176391 HAMRCXRVXDSJNK-UHFFFAOYSA-N 337.158 4.685 0 1 EJAF CCO[C@H](C)c1nc(C)c(-c2nc3ccc(OC(C)C)cc3[nH]2)s1 587014996 VNLUAOUEOQWSRD-GFCCVEGCSA-N 345.468 4.880 0 1 EJAF FC(F)(F)Oc1cccc2nc([C@@H]3Cc4ccccc4S3)[nH]c12 587042014 GRRGPSRUGUSWGD-ZDUSSCGKSA-N 336.338 4.851 0 1 EJAF COc1c(Cl)cc(Cl)c(OC)c1-c1nc2cccc(C)c2[nH]1 587044661 LPKDEHLMHUROKX-UHFFFAOYSA-N 337.206 4.862 0 1 EJAF COc1ccc2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)[nH]c2c1 587112634 PHMMSJGWVOSBEE-UHFFFAOYSA-N 343.308 4.806 0 1 EJAF CCCc1c(O)ccc2c1O[C@@](C)(c1c(F)cccc1F)CC2=O 587467910 VIOROTAPKYCUMY-LJQANCHMSA-N 332.346 4.504 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(SC)c1)CC2=O 587493546 RXCRRBWHDSNWMY-GOSISDBHSA-N 328.433 4.773 0 1 EJAF CCC[C@H](C)[C@@]1(CC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598124 AQZMTMKNUOVICG-FIKMYACPSA-N 340.419 4.939 0 1 EJAF C[C@H]1C[C@@H](C)C[C@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587600483 BDSVYIKMSFTJFB-AQBLEKOUSA-N 338.403 4.549 0 1 EJAF CCc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604168 UWMUOKIHAHLOER-KNQAVFIVSA-N 346.382 4.658 0 1 EJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC2CCCC2)N1 587816224 VKYPSWNVAOFRJB-DIFFPNOSSA-N 340.280 4.918 0 1 EJAF CCC1=C[C@]2(CCC1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587819602 VLLLNIAMUISYNR-GTNSWQLSSA-N 338.264 4.838 0 1 EJAF O=C(/C=C/c1cccc(Cl)c1Cl)NCCCc1ccccc1 653723964 VGZCIUXZLJIKLO-VAWYXSNFSA-N 334.246 4.756 0 1 EJAF CC(=O)c1cccc(-c2cnc3cnc(-c4ccccc4Cl)cn23)c1 1857582250 NFSFWLDXGIESFN-UHFFFAOYSA-N 347.805 4.919 0 1 EJAF C[C@H](CO)CCC[C@H](C)[C@@H]1CC[C@H](C)c2c(O)cc(C(=O)O)cc21 2356831768 JRPWTYGKVNMSIR-YXWQFLTLSA-N 334.456 4.506 0 1 EJAF COc1cc2c(c(O)c1C(C)C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C 13480924 MODWZDLGDIQILP-HRAATJIYSA-N 330.468 4.733 0 1 EJAF biogenic Clc1ccc([C@H](OCCCc2c[nH]cn2)c2ccccc2)cc1 26147873 YPFFNZDVUGNNDQ-LJQANCHMSA-N 326.827 4.802 0 1 EJAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]23CCC(=O)C[C@@H]2CC[C@@H]13 27561509 VBMBLOHWTJOZMT-HZOWOPCBSA-N 330.512 4.739 0 1 EJAF CN(C)CCCCOc1ccccc1CCc1ccccc1Cl 29486552 JXIMJKXKBNIAAG-UHFFFAOYSA-N 331.887 4.846 0 1 EJAF CCCCCC(=O)CCC[C@@H](CCCCCCC(=O)O)C(C)=O 59903467 CIEHFKQASOKBSX-QGZVFWFLSA-N 326.477 4.937 0 1 EJAF CCCC[C@@H](O)CCCC[C@H](CCCCCCC(=O)O)C(C)=O 59903744 SCMPVCDXULBAKH-ZWKOTPCHSA-N 328.493 4.728 0 1 EJAF CCN(CC)CCOc1ccc(Cc2c(O)ccc3ccccc23)cc1 72178981 PWSMTYFDJKAEBS-UHFFFAOYSA-N 349.474 4.857 0 1 EJAF CCC[C@@H](O)c1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 82078395 XJQMIWAJUQONDZ-MRXNPFEDSA-N 341.436 4.908 0 1 EJAF CCCCn1c(C)c(C)cc(NC(=O)c2ccc3ccccc3c2)c1=O 95602928 KCNCTWFUDCNYAJ-UHFFFAOYSA-N 348.446 4.671 0 1 EJAF FC(F)(F)c1cc(Br)c2[nH]c(C3=CCCC3)nc2c1 586883514 KMRRKYKILNVZNT-UHFFFAOYSA-N 331.135 4.912 0 1 EJAF COc1cc2nc(Cc3ccccc3C(F)(F)F)[nH]c2cc1Cl 587098108 NKOHNZHOBFADJQ-UHFFFAOYSA-N 340.732 4.835 0 1 EJAF C[C@@H](C(=O)c1coc2ccc(Cl)cc12)n1ccc(C(F)(F)F)n1 587278497 OSRZEGZFNRCQEU-QMMMGPOBSA-N 342.704 4.745 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2cc(Cl)ccc2CC1(C)C 587379327 HXMJVMMBWDYDAP-FQEVSTJZSA-N 341.838 4.674 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC2(C)CC2)N1 587815116 YPBLJAKGIXXTGH-HWPZZCPQSA-N 326.253 4.528 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C2CCCCC2)N1 587817450 CCBYAHWMZRLJME-PIGZYNQJSA-N 340.280 4.918 0 1 EJAF Cc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1 587820789 RDQHGOMOYQVCMS-KPZWWZAWSA-N 348.259 4.829 0 1 EJAF C[C@]1(Cc2ccc(Cl)cc2)c2c(F)cccc2C[C@H]2CCCN21 963099561 IBAJPHIJUXGUCV-XLIONFOSSA-N 329.846 4.958 0 1 EJAF CCCCNc1nc(SC)nc2c1ccn2Cc1ccc(F)cc1 1772576547 FQVMTUKCTPYSEC-UHFFFAOYSA-N 344.459 4.553 0 1 EJAF Fc1ccc(-n2cc(COc3ccc(-c4ccccc4)cc3)nn2)cc1 1772583731 GMDBNKSAXKFJSK-UHFFFAOYSA-N 345.377 4.652 0 1 EJAF CC1=C[C@H](CNC(C)C)[C@H](C(C)C)C[C@H]1Cc1nnc(C(C)(C)C)o1 2356735268 LJVMZBOENLTWPZ-KSZLIROESA-N 347.547 4.762 0 1 EJAF O=C1Oc2ccccc2C1=Cc1ccc(OCc2ccccc2)cc1 2356770472 TWXKSJSITIOQHA-UHFFFAOYSA-N 328.367 4.725 0 1 EJAF O=C(O)c1cc2cc(F)ccc2n1Cc1ccc(Cl)c(Cl)c1 13588881 NRACHHMSSIVAQZ-UHFFFAOYSA-N 338.165 4.834 0 1 EJAF COc1cc2c(cc1CC=C(C)C)[C@H]1COc3cc(O)ccc3[C@H]1O2 15115220 PTLWUVYNMMFIEH-DYESRHJHSA-N 338.403 4.519 0 1 EJAF biogenic O=C(c1ccccc1)[C@@H](c1ccccc1)[C@H]1OCCc2ccccc21 25978357 GFSNZFALFGDWIM-GGAORHGYSA-N 328.411 4.967 0 1 EJAF O=C(O)[C@H]1CCC[C@@H](NCCC=C(c2ccccc2)c2ccccc2)C1 27727695 ZKQPUXMHPHTOSO-LEWJYISDSA-N 349.474 4.741 0 1 EJAF COc1ccccc1-c1cccc2c1CN(Cc1ccccc1)CC2 28095823 BIOIKPNQLUHHLY-UHFFFAOYSA-N 329.443 4.921 0 1 EJAF Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccccn3)nnc2c1 35899981 BFOXYBNJTXZFPU-UHFFFAOYSA-N 341.418 4.756 0 1 EJAF Cc1cccc([C@H](C)Nc2ncnc3[nH]c(-c4ccc(O)cc4)cc23)c1 73169544 COSOLTZPQMSGJG-AWEZNQCLSA-N 344.418 4.812 0 1 EJAF CC(=O)CCCCCCCCCCCCCCN[C@H]1CCOC1=O 238768244 UAJOWVJKPBSDFT-IBGZPJMESA-N 339.520 4.552 0 1 EJAF C[C@@H](Oc1ccc2ccc(=O)oc2c1)c1cc2c3c(cccc3n1)CC2 587216733 KYCUZMZLRDIAFX-CYBMUJFWSA-N 343.382 4.580 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1-c1ccc(O)cc1)O2 587403110 FQVUDFHVWLNSAM-NRFANRHFSA-N 345.398 4.656 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC(C)C)cc1)CC2=O 587485352 VOGMRHLPIQLNQD-HXUWFJFHSA-N 340.419 4.838 0 1 EJAF Cc1c(F)ccc2nc(COc3cccc(OCC(C)C)c3)[nH]c12 587565886 MCRSFQLXEHPGPJ-UHFFFAOYSA-N 328.387 4.624 0 1 EJAF O=C(O)c1ccc(-c2[nH]c3cccc(F)c3c2-c2ccccn2)cc1 587636686 CPWMZYMZBICJMX-UHFFFAOYSA-N 332.334 4.734 0 1 EJAF COc1ccc2cc([C@@H](C)c3nc4cc(Cl)ncc4[nH]3)ccc2c1 587934005 DUILQTGXSWMUDB-LLVKDONJSA-N 337.810 4.925 0 1 EJAF Fc1ccc(NCc2cccc(CNc3ccc(F)cc3)n2)cc1 1772639016 VVZOUBBCXHZQAC-UHFFFAOYSA-N 325.362 4.584 0 1 EJAF COC(=O)[C@@H]1CCO[C@]2(C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2CC1 2356406751 GCGSGSJNQHXBKG-ZHPHXZAZSA-N 336.516 4.977 0 1 EJAF Clc1ccc(/C(=C/n2cncn2)OC2CCCCC2)c(Cl)c1 3921079 SKAYRDVTMVVMKL-SXGWCWSVSA-N 338.238 4.890 0 1 EJAF COc1c(C(C)C)cc2c(c1O)[C@@H]1[C@@H](C(=O)O)CCC(C)(C)[C@@H]1CC2 13302786 LGAMCBOKOMIWEL-YSVLISHTSA-N 346.467 4.691 0 1 EJAF biogenic O=C1c2c(O)cccc2C(CCCc2ccccc2)c2cccc(O)c21 26958515 XRTZAPCKGUMDPU-UHFFFAOYSA-N 344.410 4.797 0 1 EJAF CCC(=O)[C@@H]1[C@@H](c2ccc(CC)c3ccccc23)C[C@H]2CC[C@@H]1N2C 36270686 BFBVDOLDGWMJFI-BMWHPICZSA-N 335.491 4.948 0 1 EJAF O=C(O)/C=C(/CCc1ccc(Br)cc1F)c1ccccc1 43059931 TXZZTTXGFQGOTL-UVTDQMKNSA-N 349.199 4.689 0 1 EJAF Cn1c2ccccc2c2cc([C@H]3CC(c4cccs4)=NN3)ccc21 84687112 GEJOMQUOQGSKIB-MRXNPFEDSA-N 331.444 4.832 0 1 EJAF O=C1NC[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 96929858 HTKNCQZCINRNGM-SWLSCSKDSA-N 340.637 4.644 0 1 EJAF Cc1ccc(NC(=O)c2csc(-c3c[nH]c4ccccc34)n2)cc1 473247548 FRVABKFHQAXLEW-UHFFFAOYSA-N 333.416 4.852 0 1 EJAF CCc1ccc(-c2nc(-c3nc4cc5cn[nH]c5cc4[nH]3)cs2)cc1 587016077 OUTIEFGUBOEBHZ-UHFFFAOYSA-N 345.431 4.792 0 1 EJAF Nc1ccc(-c2ccc3nc(/C=C\c4ccsc4)[nH]c3c2)cc1N 587024814 DGLIRFZVHLGHSW-BHQIHCQQSA-N 332.432 4.626 0 1 EJAF N[C@H](N=O)c1ccc2nc(-c3cccc(-c4ccsc4)c3)[nH]c2c1 587027649 YUBKNJNGUVARKY-QGZVFWFLSA-N 334.404 4.682 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c[nH]c3ccc(Cl)cc13)O2 587380076 PXKJQIPTBMWTHW-LJQANCHMSA-N 340.810 4.593 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1c[nH]c3ccccc13)(C(C)C)O2 587395997 HZSZVHYARKHTKS-NRFANRHFSA-N 334.419 4.575 0 1 EJAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(-c4ccccc4)o1)[C@@H](C2)C3=O 587456990 YSUFREKAGBJPTR-KSFYIVLOSA-N 346.382 4.618 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cncc3ccccc13)CC2=O 587488895 KZQVNMREJDQDEG-HXUWFJFHSA-N 333.387 4.599 0 1 EJAF Cc1c(-c2ccc(OC(F)(F)F)cc2)[nH]c2c(C(=O)O)cccc12 587637087 BYNBJWUBZJTFHX-UHFFFAOYSA-N 335.281 4.740 0 1 EJAF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2ccc(OC(C)C)cc2[nH]1 587932860 ZWCHHAJGJCOEBM-IIBYNOLFSA-N 336.435 4.804 0 1 EJAF CN1N=C2c3ccccc3O[C@H](c3ccccc3)[C@@H]2[C@H]1c1ccccc1 653893442 MDSIRHKMGCCZOM-MDNUFGMLSA-N 340.426 4.827 0 1 EJAF O=C(Nc1nc2ccc(C(F)(F)F)cc2s1)[C@@H]1C[C@H]2CC[C@H]1C2 1857655548 ZHGLJIJOTQBUJK-ATZCPNFKSA-N 340.370 4.690 0 1 EJAF O=C(O)CCc1ccc2[nH]c(-c3ccccc3OC(F)(F)F)cc2c1 1857749602 WXMSHDNTXPDQOO-UHFFFAOYSA-N 349.308 4.751 0 1 EJAF CCCCC[C@H](C)[C@H](C)C[C@@H](C[C@@H]1CCCC(=O)O1)OC(C)=O 2356374181 PJIVBHBJYPHKBW-MVJTYMMSSA-N 326.477 4.647 0 1 EJAF CC[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C 2356392140 QCJJVDOQIBEJFX-GQNHPAAVSA-N 329.528 4.742 0 1 EJAF CN(C)[C@@H](CN(Cc1ccccc1)c1ccccc1)c1ccccc1 5140483 MRTPRCJCZAOEQE-QHCPKHFHSA-N 330.475 4.996 0 1 EJAF CC(C)NC(=N)c1ccc2nc(/C=C/c3ccccc3Cl)[nH]c2c1 28869077 WCVFFPWWSZNIDU-CSKARUKUSA-N 338.842 4.710 0 1 EJAF COc1cc([C@@H]2CC(=O)Oc3ccc4cc(C)ccc4c32)ccc1C 29151416 WOXVBKCUCGMQEY-SFHVURJKSA-N 332.399 4.906 0 1 EJAF Oc1cccc([C@@]23CC[C@@H](C2)N(CCc2ccc(Cl)cc2)CC3)c1 60163797 BWCNXXZVHGRQJW-PZJWPPBQSA-N 341.882 4.784 0 1 EJAF CC(C)Nc1ncc(-c2ccnc(-c3ccccc3Cl)n2)s1 64539749 UEZBMIQIUOTBJT-UHFFFAOYSA-N 330.844 4.741 0 1 EJAF CN1[C@@H]2CC[C@@H]1CC(O[C@H](c1ccccc1)c1ccc(F)cc1)C2 100834276 UZEZLUPDWQLMSD-SFHLNBCPSA-N 325.427 4.557 0 1 EJAF O=C1O/C(=C\c2cccc(Br)c2)C=C1Cc1ccccc1 103210808 POCOZODGLRBWTB-BOPFTXTBSA-N 341.204 4.516 0 1 EJAF CC(=O)O[C@H]1C[C@@]23CC[C@H]4c5ccoc5C=C[C@@]4(C)[C@H]2CC[C@H]1C3 169367447 FVTKMQSBOVZXDA-FOGZBOCSSA-N 326.436 4.928 0 1 EJAF COc1c(C)cc(-c2ccccc2)cc1C(=O)N[C@H]1CC[C@@H](C)CC1 299861167 KRGFHHINRCXTQO-GLRZTSSQSA-N 337.463 4.979 0 1 EJAF CCc1ccc2nc(Cc3ccc(Br)c(C)c3)[nH]c2c1 586975533 DOPGEGUQVUPILH-UHFFFAOYSA-N 329.241 4.787 0 1 EJAF COc1cc(/C=C\c2nc3ccc(C)cc3[nH]2)ccc1Br 586977543 QNQVDCKCHUNEOJ-YVMONPNESA-N 343.224 4.813 0 1 EJAF Fc1cc2nc(-c3ccc(Br)o3)[nH]c2cc1C(F)(F)F 587006834 CAWJNCYIUFLNOL-UHFFFAOYSA-N 349.081 4.743 0 1 EJAF N[C@@H](Cc1ccccc1Cl)c1nc2cc(Cl)cc(Cl)c2[nH]1 587058886 KMRWGIYGCMATCO-LBPRGKRZSA-N 340.641 4.766 0 1 EJAF Cc1cc(Cl)ccc1OCCCc1nc2ccc(F)c(C)c2[nH]1 587067166 WNQZBDCXEFTBLW-UHFFFAOYSA-N 332.806 4.984 0 1 EJAF FC(F)(F)c1ccc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c2c1 587083877 AMDYTCZHSMPALX-UHFFFAOYSA-N 337.732 4.710 0 1 EJAF CNc1c(F)cccc1-c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587135961 SZZZFOBZMPCDJT-UHFFFAOYSA-N 345.377 4.642 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccc(F)c1)(C(C)(C)C)O2 587384662 HHJRDDXUUGTTAK-HXUWFJFHSA-N 327.399 4.623 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccccc3F)o1)O2 587385550 OYDMURUFTVOKHA-IBGZPJMESA-N 337.350 4.683 0 1 EJAF CCCc1ccc(OCC)c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587397732 ARMKEIUUNFGAID-HXUWFJFHSA-N 339.435 4.635 0 1 EJAF C[C@@H]1CCC[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@@H]1C 587602908 JSZMSMWMSSMQQH-PHAJSTNCSA-N 338.403 4.549 0 1 EJAF C[C@@H](c1ccccc1)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587819377 MDKNOAKPUBXCSY-FTLABTOESA-N 348.259 4.967 0 1 EJAF CC(=O)N1N=C(c2ccc(C)cc2)O[C@@H]1c1ccc(Cl)c(Cl)c1 653714838 WQMGPMPSDQLUCP-QGZVFWFLSA-N 349.217 4.541 0 1 EJAF Oc1ccc2c(c1)O[C@H](c1ccccc1)C1=C2COc2cc(O)ccc21 12353826 DKNYJXCXLJBYQD-JOCHJYFZSA-N 344.366 4.535 0 1 EJAF Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccccc3)nc(N)c12 13756588 RIUJMAVYUMOPIM-MRXNPFEDSA-N 342.446 4.907 0 1 EJAF CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(Oc2ccccn2)cc13 28232736 XMKRFZGVNVWUSO-CZTZKLFOSA-N 334.463 4.562 0 1 EJAF CCOc1ccccc1-c1nc(CN[C@H](CC)c2ccccc2)co1 72185933 JQUSIEJTULTGCH-LJQANCHMSA-N 336.435 4.981 0 1 EJAF CC(C)N[C@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1 103265775 OHVWBNWJBQMHPB-IBGZPJMESA-N 325.843 4.818 0 1 EJAF S=C(Nc1ccccc1)N1N=C2CCCC[C@@H]2[C@H]1c1ccco1 139898114 UMPMSLGSWVXTSR-YOEHRIQHSA-N 325.437 4.580 0 1 EJAF Cc1ccc(F)cc1-c1ccc2cc(NC3=NC(C)(C)CO3)ncc2c1 144383952 KDZJMCWYMNJHSS-UHFFFAOYSA-N 349.409 4.926 0 1 EJAF C=COc1ccc(OC)c(Nc2cc(C)nc3ccc4nc[nH]c4c23)c1 169318722 HPUYQGOOUOEEMT-UHFFFAOYSA-N 346.390 4.694 0 1 EJAF C/C=C(/C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@H]2CCC[C@H](C)[C@]21C 238760569 BRYHBHIVFOXTSH-XVQHICQFSA-N 330.424 4.777 0 1 EJAF O=C1CCC[C@@H](c2nc3ccc(OCc4ccccc4)cc3[nH]2)CC1 586883654 CVISRCJQUNNFNH-MRXNPFEDSA-N 334.419 4.759 0 1 EJAF Clc1ccc(-c2cnccc2-c2nc3c(Cl)nccc3[nH]2)cc1 587073651 IWURWECDNZJRAT-UHFFFAOYSA-N 341.201 4.994 0 1 EJAF Cc1cc2[nH]c(Cc3ccc(-c4ccccc4)c(F)c3)nc2c(C)n1 587145677 NNMHHPCQPSMQFH-UHFFFAOYSA-N 331.394 4.972 0 1 EJAF Fc1ccc(-c2ccccc2-c2nc3cnc(Cl)[nH]c-3n2)cc1F 587145791 QVHZAWWWIMPERJ-UHFFFAOYSA-N 342.736 4.570 0 1 EJAF Cc1ccc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c2n1 587150980 VUZYDCOKTIYIQU-GOSISDBHSA-N 332.382 4.607 0 1 EJAF Cc1cc2nc([C@@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)[nH]c2cc1C 587235069 FLJFNYDFUNHIRB-HUUCEWRRSA-N 343.471 4.731 0 1 EJAF Cc1cccc2c1OCCC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587536568 VQGHRVRBKZBLJP-HSZRJFAPSA-N 348.442 4.907 0 1 EJAF CC1(C)CCC[C@@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587600909 BXQTVQUQEBWCTO-UTKZUKDTSA-N 338.403 4.693 0 1 EJAF COc1ccccc1[C@]1(C)C[C@H]1c1nc2ccc3c(c2[nH]1)CCCC3 587929820 LZPNFRFPNLHJRB-JTSKRJEESA-N 332.447 4.896 0 1 EJAF CSc1ccc([C@@H]2SCC(=O)N2c2ccc(SC)cc2)cc1 1772606941 JONWYOPTQSTZHH-KRWDZBQOSA-N 347.530 4.909 0 1 EJAF Cc1cc(-c2ccc(C(=O)c3cccc(O)c3C)s2)cc(C)c1O 1857765052 CFCGDHSTDCDTTP-UHFFFAOYSA-N 338.428 4.983 0 1 EJAF Cc1nc(Nc2cnc3ccccc3c2)c2c3c(sc2n1)CCC3 753799 KFSZRNKCRCIMOY-UHFFFAOYSA-N 332.432 4.780 0 1 EJAF CC(=O)O[C@@H]1C[C@@H]2[C@](C)(CCC[C@@]2(C)CO)[C@H]2CC[C@@H](C(C)C)C=C12 13303126 VVKIUPNNDCPLFS-XOQIYWSQSA-N 348.527 4.735 0 1 EJAF Fc1ccc(OCC2CCN(CCc3ccc(Cl)cc3)CC2)cc1 13730099 DHCOINUZJXKBOU-UHFFFAOYSA-N 347.861 4.813 0 1 EJAF COc1ccc(-c2ccc(C(=O)O)cc2)cc1O[C@@H]1C[C@@H]2CC[C@H]1C2 28244052 WONHLGXBIZZDTI-XVGQJIODSA-N 338.403 4.628 0 1 EJAF CC[C@@H](O)CCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 29228073 GWSPOZKXWMVVEN-BRWVUGGUSA-N 330.468 4.707 0 1 EJAF O=C(O)Cc1sc(Cc2ccccc2)nc1-c1ccc(Cl)cc1 45338815 UGXDTHXXFNUTAJ-UHFFFAOYSA-N 343.835 4.681 0 1 EJAF COc1ccc([C@@H]2NC(=O)Oc3ccc4oc5ccccc5c4c32)cc1 72172104 DLZYWNGSONJITP-FQEVSTJZSA-N 345.354 4.786 0 1 EJAF CC[C@H](COc1cccc(C(C)C)c1)OC(=O)NCc1ccccc1 103183745 MXEGDAXVGVVIQU-LJQANCHMSA-N 341.451 4.894 0 1 EJAF Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3(F)CC3)ncc2c1 144260449 OMWHEGKZWXFQAD-UHFFFAOYSA-N 338.357 4.790 0 1 EJAF C[C@@H](c1ccc(C(C)(C)C)cc1)N1CCC2(CCC(O)CC2)OC1=O 146525685 ZLEGXEBIYCCXEM-SBGRQLAYSA-N 345.483 4.561 0 1 EJAF Brc1ccc2c(c1)[C@@H]1[C@@H]3CCCCN3[C@@H]2[C@@H]2CCC[C@@H]12 254025943 XCQPRABADLVMAZ-MYWGYQQTSA-N 332.285 4.872 0 1 EJAF Cc1ccccc1/C=C/c1ccccc1N1C(=O)c2ccccc2C1=O 473136668 UEONABXRMRCAQU-CCEZHUSRSA-N 339.394 4.966 0 1 EJAF O=C(Nc1ccc(F)cc1)c1csc(-c2c[nH]c3ccccc23)n1 473249677 XZNVKUJGEKYXOE-UHFFFAOYSA-N 337.379 4.683 0 1 EJAF Cc1cc(-c2nc3ccnc(C)c3[nH]2)ccc1-c1ccc(C(=O)O)cc1 586881126 VBHICBJQVLKQFY-UHFFFAOYSA-N 343.386 4.607 0 1 EJAF Cc1ccc(-c2nc(-c3nc4cc(F)c(F)c(F)c4[nH]3)cs2)o1 587017810 ZZCNDVFFKVBKKR-UHFFFAOYSA-N 335.310 4.672 0 1 EJAF C[C@@H]1CCc2sc(-c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)cc2C1 587034618 VWMMNQZCXQPCJN-MRVPVSSYSA-N 348.374 4.738 0 1 EJAF COc1cc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2cn1 587050997 RHEJURNUJILMAL-DTWKUNHWSA-N 334.206 4.544 0 1 EJAF COc1ccc(-c2nc3cc(F)c(F)c(F)c3[nH]2)c(C(F)(F)F)c1 587098591 UJLYEIMEAHAYIJ-UHFFFAOYSA-N 346.230 4.675 0 1 EJAF O=C1C[C@@H](c2ccc(OCCF)cc2)Oc2c1ccc1c2CCCC1 587501466 BWCJVZFQSORVEM-FQEVSTJZSA-N 340.394 4.620 0 1 EJAF CCOC(=O)c1c(-c2cccc(F)c2)[nH]c2ccc(F)c(Cl)c12 587631221 XYXRDTKGTXCLMA-UHFFFAOYSA-N 335.737 4.943 0 1 EJAF COc1ccccc1-c1[nH]c2cccc(F)c2c1C(=O)C(F)(F)F 587633624 IEVDONKFLJWQRH-UHFFFAOYSA-N 337.272 4.728 0 1 EJAF COc1ccc2cc([C@@H](C)c3nc4cncc(Cl)c4[nH]3)ccc2c1 587936630 WVJKZJYAXZDHGG-LLVKDONJSA-N 337.810 4.925 0 1 EJAF CO[C@@H]1c2cc(C(C)C)c(O)cc2[C@]2(C)CCCC(C)(C)[C@@H]2[C@H]1O 2356421088 YOWARCHJLVBHTP-JTJHWIPRSA-N 332.484 4.662 0 1 EJAF COC(=O)C1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC(C)=CCO 2356675398 UKHYAHGVSGTPMD-OPYAIIAOSA-N 334.500 4.657 0 1 EJAF CCCCN(C)C(=O)c1oc(=O)c2ccccc2c1-c1ccc(C)cc1 4972092 PAOXDVFJCDMQPS-UHFFFAOYSA-N 349.430 4.641 0 3 EJAF Oc1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)s2)c(O)c1 28712188 SACBWDPMHAXVNM-UHFFFAOYSA-N 346.411 4.950 0 1 EJAF CCCCCOc1ccccc1[C@@H](O)C/C=C\CCCC(=O)OC 36757824 LZIMGBTYAMFZEJ-YEODSOHDSA-N 334.456 4.579 0 1 EJAF Cc1nnc2n1-c1cc(Cl)c(-c3cncc4ccccc34)cc1CC2 95586010 UBCIZDZFHHHVLK-UHFFFAOYSA-N 346.821 4.543 0 1 EJAF Cc1cccc(/C=C2/N=C(SC3CCCC3)NC(=O)C2(C)C)c1 100871711 GUIWDGTWPZCHBY-FOWTUZBSSA-N 328.481 4.524 0 1 EJAF Cc1ccc2c(c1)[C@H](OC1C[C@H]3CC[C@H](C1)N3C)c1ccccc1CC2 195225119 ZVJKWNUTNBSFNC-YOSAUDMPSA-N 347.502 4.825 0 1 EJAF Cc1ccc2c3c(cc(CC(=O)CC(C)C)nc13)-c1ccccc1C2=O 587100061 ZIYQOULLOHHHFD-UHFFFAOYSA-N 343.426 4.912 0 1 EJAF O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2cccc(Cl)c2[nH]1 587107577 CDYJJFVVCBIMFA-UHFFFAOYSA-N 340.688 4.600 0 1 EJAF C=CC(=O)Nc1ccc(-c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)cc1 587243664 IWOBZDUIQQZDHF-UHFFFAOYSA-N 349.287 4.512 0 1 EJAF COc1cc2c3c(c1)O[C@@](c1ccc(F)cc1)(C(C)(C)C)[C@@H](C2)C3=O 587429526 VWOLDQXFZZETTQ-HRAATJIYSA-N 340.394 4.523 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc(O)cc3ccccc13)CC2=O 587485219 UFMZZTHQCJSJIK-NRFANRHFSA-N 348.398 4.910 0 1 EJAF CO[C@H](C)c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587522363 LKFQLXZRPHKGLT-SZNDQCEHSA-N 336.431 4.979 0 1 EJAF CC(=O)c1ccc(OCc2ccc(CN3CCC[C@@H](C)C3)cc2)cc1 1772635178 VIJXBNYOIBJHGJ-QGZVFWFLSA-N 337.463 4.700 0 1 EJAF COC(=O)C[C@H](C)CC[C@@]1(C)[C@@H]2C[C@H](O)C=C(C)[C@@]2(C)CC[C@H]1C 2356383507 OTWNESLTEBIZNM-FFVYZIDJSA-N 336.516 4.735 0 1 EJAF CC(=O)O[C@]1(CO)C[C@@]23CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]2CC[C@H]1C3 2356440701 MABCYTNXYSHQPI-YWJLGXAASA-N 348.527 4.713 0 1 EJAF Cc1ccc2ccccc2c1[C@H](O)c1nc(-c2cccc(F)c2)c[nH]1 61907042 GYFGDTSAOCGTJS-FQEVSTJZSA-N 332.378 4.759 0 3 EJAF O=Cc1cccc(C(=O)Sc2c(Cl)cc(Cl)cc2Cl)n1 13487724 KJUUYENNPHBFEF-UHFFFAOYSA-N 346.622 4.787 0 1 EJAF S=c1[nH]c(-c2cc(Cl)ccc2Cl)nn1Cc1ccccc1 13536864 YJFKVTUXWSYLEL-UHFFFAOYSA-N 336.247 4.963 0 1 EJAF C[C@@]12Cc3cnoc3C=C1CC[C@H]1[C@@H]3CC[C@@](C)(O)[C@@]3(C)CC[C@H]12 17302133 NYIRPOUXYQWAQW-JFLLUYDKSA-N 327.468 4.608 0 1 EJAF CCC(=O)N(c1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N(C)C 28235051 OHAAXOABTJKDOB-JKSUJKDBSA-N 343.298 4.609 0 1 EJAF CN(C)c1ccc(NC(=O)Nc2ccnc3ccccc23)cc1Cl 29552356 UPCLVYPAHAGTST-UHFFFAOYSA-N 340.814 4.598 0 1 EJAF Nc1ncc(-c2cccc(-c3ccccc3)c2)c2cc(C(=O)O)sc12 40916296 QLIFJRVNFVGUEN-UHFFFAOYSA-N 346.411 4.911 0 1 EJAF Cc1ccc(-c2nc(N)c3cc([C@H](C)c4ccccc4)sc3n2)o1 96907804 BOOIVHMUPCSFPC-GFCCVEGCSA-N 335.432 4.994 0 1 EJAF CCC(=O)[C@H]1[C@@H](c2ccc(-c3ccccc3)cc2)C[C@H]2CC[C@H]1N2C 100741821 LRNCQOVFCDKBFQ-FQOCKNPQSA-N 333.475 4.899 0 1 EJAF Oc1cccc(CCCCc2nc3c(Cl)cnc(Cl)c3[nH]2)c1 586896453 QWHKXQGMUPOEFJ-UHFFFAOYSA-N 336.222 4.536 0 1 EJAF Cc1cc2c(Br)ccc(-c3nc4ccc(O)cc4[nH]3)c2o1 587004402 RXTNJWNKQHIVLM-UHFFFAOYSA-N 343.180 4.753 0 1 EJAF Fc1cc2[nH]c(Cc3ccccc3C(F)(F)F)nc2cc1Cl 587107061 MWXMFMREVKLEEN-UHFFFAOYSA-N 328.696 4.965 0 1 EJAF Fc1cccc([C@H]2C[C@@H]2c2nc3cccc(Br)c3[nH]2)c1F 587151465 HXUSSUPEXVAHKY-ZJUUUORDSA-N 349.178 4.875 0 1 EJAF Cc1c(Br)ccc2[nH]c(-c3ccc(CN=O)cc3)nc12 587191368 YXQBFQUEZQIBCW-UHFFFAOYSA-N 330.185 4.567 0 1 EJAF Cc1c(F)ccc2nc([C@@H](NC(=O)OC(C)(C)C)C3CCCC3)[nH]c12 587226777 SMAXTUAEJCSGHG-INIZCTEOSA-N 347.434 4.766 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2CC[C@@H]1C(C)C 587407890 LPSZTPZOTPKFLC-VGOFRKELSA-N 335.447 4.656 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CC)(c1ccsc1C)CC2=O 587493358 GHHFTXXWFVHRDS-IBGZPJMESA-N 330.449 4.985 0 1 EJAF Cc1cc(Cl)cc2c([C@](C)(O)C(F)(F)F)c(C(F)(F)F)[nH]c12 587624956 XBFHDCRFKRRMBD-NSHDSACASA-N 345.670 4.918 0 1 EJAF O=C(c1c(-c2ccco2)[nH]c2cccc(F)c12)C(F)(F)C(F)(F)F 587634324 YVCGQUVGUDQIFY-UHFFFAOYSA-N 347.214 4.947 0 1 EJAF COc1ccc(CCCc2nc3ccc(Cl)c(C)c3[nH]2)c(OC)c1 587928830 NICXDYABMWGHSL-UHFFFAOYSA-N 344.842 4.717 0 1 EJAF Fc1cccc(NCc2cccc(CNc3cccc(F)c3)n2)c1 1772619057 AEUARJKKKMRCNB-UHFFFAOYSA-N 325.362 4.584 0 1 EJAF CN[C@H](C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@H]32)C1 2356435711 MFTGIJQOGNIYMM-KKZIKQNTSA-N 329.528 4.742 0 1 EJAF COC(=O)C=C(C)CC[C@]1(C)[C@H](C)CC[C@]2(CO)C(C)=CCC[C@@H]21 2356654405 ULRMVTIMDXDHRY-DWIQEWEKSA-N 334.500 4.657 0 1 EJAF COC(=O)C[C@H](C)CC[C@]1(C)[C@H](C)CC=C2[C@@H]1CCC[C@@]2(C)CO 2356669210 QNFZRCJSEUMZCZ-XDISJUHXSA-N 336.516 4.737 0 1 EJAF CCCCc1nccn1Cc1ccc(-c2ccccc2C(=O)O)cc1 13451126 BDXYMQYIBLVIPE-UHFFFAOYSA-N 334.419 4.639 0 1 EJAF COc1c(C)c2c3c(c1O)[C@H](C)CC[C@@H]3[C@@H](C)[C@]21C=CC(C)(C)O1 14515694 SCJKUDFVLTYOSO-UOVCEFACSA-N 328.452 4.900 0 1 EJAF biogenic C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H]4CCC(=O)C[C@@]43CC[C@@H]12 27619666 XYXJJUWFVNMXOC-NYQLHLPFSA-N 330.512 4.739 0 1 EJAF CCCCNc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)[C@@H](C2)[C@@H]1C 27869054 DMWSHNOCCJLSJA-SSKFGXFMSA-N 326.528 4.833 0 1 EJAF Cc1ccc(S(=O)(=O)n2c(-c3ccccc3)cc3ccccc32)cc1 66259228 LAGRFGGUEVZPSO-UHFFFAOYSA-N 347.439 4.854 0 1 EJAF Cc1ccc(-c2nnc(SCc3ccc(Cl)cc3)o2)c(O)c1 84634608 NHNSHHWCMDDSCP-UHFFFAOYSA-N 332.812 4.696 0 1 EJAF S=C1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@@H](c2ccccc2)N1 138251192 LBWLEGNMSOTRJP-BOVXVXHCSA-N 332.472 4.941 0 1 EJAF COc1cccc2c1CCN[C@@H]2c1sc2ccccc2c1Cl 144699887 ZQEBNVKSOCVKMP-KRWDZBQOSA-N 329.852 4.798 0 1 EJAF Cc1cc(C)c(O[C@H]2C[C@H]3CC4(C[C@H]3C2)OCC(C)(C)CO4)c(C)c1 169352484 FGQZLYDGVXZEFD-REPLKXPHSA-N 344.495 4.949 0 1 EJAF O=C(Nc1ccccc1)N1CCc2ccccc2[C@@H]1c1ccccc1 196312646 ANGTYJQSMCLDLI-NRFANRHFSA-N 328.415 4.866 0 1 EJAF CCCN1CC[C@@]2(c3cccc(O)c3)C[C@H]1Cc1[nH]c3ccccc3c12 253700144 ULNJFMBVWYIMOV-HXOBKFHXSA-N 346.474 4.590 0 1 EJAF CO[C@]1(C)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@H]1C3 257588647 VYVVNCBNYVCVGC-SBXZOHCASA-N 334.500 4.889 0 1 EJAF endogenous,in-man Cc1ccc(NC(=O)Nc2cc(C3(C)CC3)nn2-c2ccccc2)cc1 299827109 OVCOPXWOWOLMKZ-UHFFFAOYSA-N 346.434 4.876 0 1 EJAF FC(F)(F)Oc1cc2nc(C3=CCCC3)[nH]c2cc1Br 586884553 QUFOUQNAALLNFV-UHFFFAOYSA-N 347.134 4.791 0 1 EJAF Cc1c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)oc2c1[C@H](O)CCC2 586904804 BMLVMOMNHHJZKH-GFCCVEGCSA-N 336.313 4.520 0 1 EJAF C[C@H](SCc1ccccc1)c1nc2cc(Br)ncc2[nH]1 586963853 QXGGKMRUKPWJMV-JTQLQIEISA-N 348.269 4.715 0 1 EJAF c1cc2c(s1)CCS[C@@H]2c1nc2ccc3c(c2[nH]1)CCCC3 587036588 GVVXDYIMMJSZQP-KRWDZBQOSA-N 326.490 4.882 0 1 EJAF CCn1cc(-c2nc3cccc4c3c(c2C)-c2ccccc2C4=O)cn1 587105222 SWTHMAGWBWOMJA-UHFFFAOYSA-N 339.398 4.638 0 1 EJAF Cc1cc(C)c2nc(-c3n[nH]c4cc(OC(F)(F)F)ccc34)[nH]c2c1 587126649 DNKCNMPCMYEYGL-UHFFFAOYSA-N 346.312 4.622 0 1 EJAF Cc1cncc2[nH]c(-c3ccc(F)cc3-c3ccc(C=O)cc3)nc12 587158908 SGFVADWNEFLKMN-UHFFFAOYSA-N 331.350 4.552 0 1 EJAF O=C1c2ccccc2-c2cc(Cc3ccc(O)cc3)nc3cccc1c23 587207647 UNHRKUQLLDOTNX-UHFFFAOYSA-N 337.378 4.743 0 1 EJAF CCOC(=O)[C@@H](Cc1ccccc1C)c1cc2c3c(cccc3n1)CC2 587211432 GEFTZANCQLGNTQ-IBGZPJMESA-N 345.442 4.531 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H]1c1ccccc1Cl)O2 587377810 KDYJJUQZSBHUBR-QRWLVFNGSA-N 341.838 4.902 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(F)cc1)(C1CCCC1)O2 587384541 LWHCNXXGIGGAOZ-OAQYLSRUSA-N 339.410 4.767 0 1 EJAF Cc1ccc2c(c1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)[C@H](C)C2 587521324 BTUCNOPTFMVSNW-IQMFZBJNSA-N 332.443 4.927 0 1 EJAF CC1(C)C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2O1 587536289 SZOVUUHMQZPOFQ-HSZRJFAPSA-N 348.442 4.987 0 1 EJAF CC[C@]1([C@@H]2CCOC(C)(C)C2)CC(=O)c2ccc3c(c2O1)CCCC3 587536685 VUDDIZWLXFRGSR-OPAMFIHVSA-N 342.479 4.885 0 1 EJAF Cc1ccc(OCc2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1 587565664 PAQJFEXYVMNURI-UHFFFAOYSA-N 342.398 4.681 0 1 EJAF CCC(CC)C[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604037 UDTUUPGYKAZIMI-QZTJIDSGSA-N 326.392 4.549 0 1 EJAF CCC[C@H](C)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587813190 MXSNWGSSKMDDHU-USBNGQNGSA-N 328.269 4.774 0 1 EJAF COCCOc1ccc(-c2nc(-c3cccc(Cl)c3)cs2)cn1 587920484 MBMHOBTXWMWGEM-UHFFFAOYSA-N 346.839 4.551 0 1 EJAF Cc1cc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2cc1Br 587960820 QPGICXHIIYNDAR-KBPBESRZSA-N 341.252 4.980 0 1 EJAF COc1ccccc1[C@@]1(C)NCCc2cccc(-c3ccccc3)c21 962661556 JPBPOBOEGBZOAZ-HSZRJFAPSA-N 329.443 4.771 0 1 EJAF COc1ccc(F)cc1[C@@H]1C[C@@H]1CNCc1cccc2ccsc12 1772621837 HUYXHPIKFKAZHR-NVXWUHKLSA-N 341.451 4.942 0 1 EJAF CN(C)c1ccccc1C(=O)Nc1cccc(Oc2cccc(O)c2)c1 1857631792 HACQZMHJVHSRBU-UHFFFAOYSA-N 348.402 4.503 0 1 EJAF CN(C)CCCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12 13758602 HYJGKLJJZPCABL-UHFFFAOYSA-N 330.834 4.917 0 1 EJAF C[C@@]1(c2cccc(Cl)c2)C2=C(COC2=O)Nc2ccc(Cl)cc21 40914255 UCLDFZYNZCRTOT-SFHVURJKSA-N 346.213 4.536 0 1 EJAF Cc1ccc(CCCCN2CCC([C@H](O)c3ccccc3)CC2)cc1 45288093 RGGWURWNJUDTIH-HSZRJFAPSA-N 337.507 4.763 0 1 EJAF in-vitro CC(C)=CCOc1ccc(/C=C/NC(=O)/C=C/c2ccccc2)cc1 45498822 QBZNVFGBZZATNO-BMCDEEFISA-N 333.431 4.832 0 1 EJAF Oc1cccc([C@]23CCC[C@H](C2)N(C/C=C\c2ccccc2)CC3)c1 66074011 ZWHGAGOYWHEALB-NUSPFAAUSA-N 333.475 4.992 0 1 EJAF CCNC(=O)Nc1nc2ccc(-c3ccccc3OCC)cc2s1 95602648 WIVSFJKYGWJWQH-UHFFFAOYSA-N 341.436 4.503 0 1 EJAF CC(C)(C)c1cc(-c2nc3nc(-c4ccccc4F)ccc3[nH]2)on1 149447502 PGDBSDZICZFIIB-UHFFFAOYSA-N 336.370 4.717 0 1 EJAF Clc1ccc(Br)cc1-c1nc2cncc(Cl)c2[nH]1 586980494 UDFVFPHUPQJCNL-UHFFFAOYSA-N 343.011 4.694 0 1 EJAF CC(C)(C)c1ccc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2c1 587034018 BPCBBLJELPNKID-INIZCTEOSA-N 326.465 4.778 0 1 EJAF Nc1cc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c2cc1N 587062629 HSZFNHJAXJAZAA-UHFFFAOYSA-N 348.837 4.639 0 1 EJAF Fc1ccc(-c2ccsc2-c2nc3nc(Cl)ncc3[nH]2)cc1 587164532 UDBXCAXSQKYURG-UHFFFAOYSA-N 330.775 4.541 0 1 EJAF Fc1ccc2c(c1)C[C@H](c1nc3cc(F)cc(C(F)(F)F)c3[nH]1)O2 587174719 RSKFXSQRJNCVLC-CYBMUJFWSA-N 340.251 4.536 0 1 EJAF CC[C@]1(c2ccccc2C(F)(F)F)CC(=O)c2cc(C)cc(N)c2O1 587382294 OOZOUUZVVNNCTQ-GOSISDBHSA-N 349.352 4.867 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](CCc1cccc(Cl)c1)CC2=O 587461982 MDNAGZHYIJJFLP-OAHLLOKOSA-N 344.838 4.965 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1ccc3cc(O)ccc3c1)CC2=O 587475933 BDXMROSOCMFSTK-OAQYLSRUSA-N 348.398 4.910 0 1 EJAF Cc1cccc2c1NCC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587522431 FVUUYGNREFXQHS-QFIPXVFZSA-N 333.431 4.550 0 1 EJAF Cc1cc(C)cc(OCc2nc3cc(Br)cc(C)c3[nH]2)c1 587564921 PQRIJHFKCJVIJH-UHFFFAOYSA-N 345.240 4.830 0 1 EJAF CCC[C@@]1(CC(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599627 GZURNWMUDGYMBE-NQIIRXRSSA-N 340.419 4.939 0 1 EJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCC2CC2)N1 587814853 WHFIDOBDUCQGBN-MGPLVRAMSA-N 326.253 4.528 0 1 EJAF COc1ccc(CCCc2nc3cc4ccccc4cc3[nH]2)cc1OC 587925888 SLPVAFMOJYOFLJ-UHFFFAOYSA-N 346.430 4.909 0 1 EJAF O=C(Nc1ccccc1F)c1nc2cc(C(F)(F)F)ccc2s1 1857631050 ZMJNITJLTLIRGF-UHFFFAOYSA-N 340.301 4.707 0 1 EJAF C[C@H](O)CCCCCCCCCCCC[C@@H]1CC[C@@H](O)[C@H](C)N1 2356497496 POUWXWGBWYDTMW-VNTMZGSJSA-N 327.553 4.550 0 1 EJAF O=C(O[C@@]12CCCN(C1)/C(=C/c1ccc(Cl)cc1)C2)C1CCCC1 96018929 OSHBLOCIKHWXOA-VOMPUTFMSA-N 345.870 4.653 0 3 EJAF COC(=O)NCCCN1c2ccccc2Sc2ccc(Cl)cc21 5852800 DZNBLECTIOJCMR-UHFFFAOYSA-N 348.855 4.689 0 1 EJAF OCCC[C@H]1CCCC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C1 13685707 XTDPSIOXHALZTH-MRXNPFEDSA-N 338.447 4.862 0 1 EJAF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@@H](O)[C@H](C)C[C@H]21 26012794 CIVSDEYXXUHBPV-XLNGHYISSA-N 332.484 4.787 0 1 EJAF C[C@H]1CCCN(CCCOCCOc2ccc(C(C)(C)C)cc2)C1 40916493 DNZUFCFCFMMTOY-SFHVURJKSA-N 333.516 4.502 0 1 EJAF c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3ccco3)CO2)cc1 71316487 ZUUZPMCHOBITNT-UNMCSNQZSA-N 347.458 4.749 0 1 EJAF C[C@H](C(=O)O)c1ccc(C[C@H]2CCCC2=O)cc1-c1ccc(F)cc1 72107138 VASRVOKCIPXPBF-XJKSGUPXSA-N 340.394 4.593 0 1 EJAF COc1ccc(-n2c(-c3ccccc3)csc2=S)cc1OC 103278347 OYAZUFHXDTVMQH-UHFFFAOYSA-N 329.446 4.952 0 1 EJAF CN(C)N1[C@H](CCc2ccccc2)CCC[C@@H]1CCc1ccccc1 103301421 UEDVMTJARCVNLH-ZRZAMGCNSA-N 336.523 4.952 0 1 EJAF CC1=C2CC/C(C(=O)O)=C\CC[C@]3(C)O[C@H]3CC/C(C)=C\[C@]2(C)OC1 169341909 HUOMKQZAMCFINY-POWNUQJGSA-N 346.467 4.561 0 1 EJAF CC(C)Nc1cc(NC(=O)c2cccs2)cc(C(F)(F)F)c1 299836655 HJORVEMWTJKDDG-UHFFFAOYSA-N 328.359 4.840 0 1 EJAF CC(=O)c1ccc(-c2cccc(-c3nc4cc(F)cnc4[nH]3)c2)cc1 586880221 MGEWAIUXSOWHJH-UHFFFAOYSA-N 331.350 4.634 0 1 EJAF CC[C@H]1CCc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586990011 HPHJDKPXMMOGAR-LBPRGKRZSA-N 329.399 4.667 0 1 EJAF Clc1[nH]c2ccccc2c1-c1nc2cncc(Br)c2[nH]1 587087025 GQSUIGYYIFAPGU-UHFFFAOYSA-N 347.603 4.522 0 1 EJAF Cc1ccc2c(ccc3nc([C@@H](C)Oc4ccc(F)c(F)c4)[nH]c32)n1 587150635 MWUOBUYDPKLHQB-LLVKDONJSA-N 339.345 4.838 0 1 EJAF C[C@H](Oc1ccc(F)c(F)c1)c1nc2cc(Cl)c(Cl)nc2[nH]1 587150648 ODLCTOAUELLJFL-LURJTMIESA-N 344.148 4.683 0 1 EJAF CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1c1nc3cccc4c3c(c12)CC4 587213325 VLRCYCTZDCDQNK-CJNGLKHVSA-N 336.435 4.503 0 1 EJAF Cc1cc2nc([C@H]3CCC[C@H]3NC(=O)OC(C)(C)C)[nH]c2cc1Cl 587232966 FDIVIEMEHPSRQM-WCQYABFASA-N 349.862 4.686 0 1 EJAF CCCOc1ccc(CC)cc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587399529 KNNDQLNWTNEWMA-HXUWFJFHSA-N 339.435 4.635 0 1 EJAF CSc1scc2c1[C@]1(CCC2)CC(=O)c2cc(C)cc(N)c2O1 587414779 VYFAKYGLVWDGDT-SFHVURJKSA-N 345.489 4.558 0 1 EJAF CC(=O)c1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cs1 587533221 VHYVPNKAIAVPCP-KRWDZBQOSA-N 326.417 4.536 0 1 EJAF CCCCC[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600079 KRUWNDQFBRVAKW-FXAWDEMLSA-N 326.392 4.693 0 1 EJAF CCOC(=O)c1c(Cc2cccc(F)c2)[nH]c2cc(Cl)c(F)cc12 587630658 OJDOCQYSSSHBIC-UHFFFAOYSA-N 349.764 4.867 0 1 EJAF CCOC(=O)Cc1c(-c2cccnc2)[nH]c2ccc([C@H](C)CC)cc12 587644269 SHLZIODBNRASAL-CQSZACIVSA-N 336.435 4.849 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc3c(c2)C=C3)N1 587819374 HPVGCOGGHCVXML-MGNBDDOMSA-N 344.227 4.696 0 1 EJAF COC(=O)c1cc(Cl)c2[nH]c([C@@H]3CC[C@@H](C(C)(C)C)C3)nc2c1 587968507 DWZBKOABHRMVHR-ZYHUDNBSSA-N 334.847 4.933 0 1 EJAF COc1ccc(Cc2nnc(Nc3ccccc3)c3ccccc23)cc1 653724607 MHWXAMSSPGZOIQ-UHFFFAOYSA-N 341.414 4.973 0 1 EJAF c1ccc(-c2[nH]c3ccccc3c2[C@H]2CC(c3ccncc3)=NN2)cc1 1857630980 BLCNTYSYBCSDCY-HXUWFJFHSA-N 338.414 4.669 0 1 EJAF COC(=O)CCCCCCCC=CCCCCCCOC(C)=O 2356615518 JCJBHPDRFZQWRO-UHFFFAOYSA-N 326.477 4.960 0 1 EJAF CC(=O)CCCCCCCCCCCCCCN[C@@H]1CCOC1=O 2356644798 UAJOWVJKPBSDFT-LJQANCHMSA-N 339.520 4.552 0 1 EJAF c1ccc2c(Cc3cnc(Cc4c[nH]c5ccccc45)cn3)c[nH]c2c1 13378237 RHJXWEMDQPYNAJ-UHFFFAOYSA-N 338.414 4.621 0 1 EJAF biogenic O=C(O[C@H](Cn1ccnc1)c1ccc2ccccc2c1)c1ccccc1 27860871 LZAPWECEDDBSNW-OAQYLSRUSA-N 342.398 4.635 0 1 EJAF CC(C)(C)c1cccc2c1CC[C@@H]2NC(=O)Nc1cccc2[nH]ncc12 28964787 JONVCMQRFWSVMA-SFHVURJKSA-N 348.450 4.669 0 1 EJAF NC(=O)c1cc2c(-c3cccc(-c4ccccc4)c3)cncc2s1 40916908 NUNDFMJANFGRPS-UHFFFAOYSA-N 330.412 4.729 0 1 EJAF CC(C)(C)OC(=O)CN(Cc1ccc(Cl)cc1)CC1CCCC1 84689541 XUQBVKQJRGJVIJ-UHFFFAOYSA-N 337.891 4.674 0 1 EJAF CC1CCC(NC(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1 103285454 IPIPFHCIOSZYHK-UHFFFAOYSA-N 325.239 4.783 0 1 EJAF COc1ccc(-c2noc(-c3ccc4c(c3)N(C(C)C)C4=O)c2C)cc1 299859070 VQABYZPLFSEIGU-UHFFFAOYSA-N 348.402 4.694 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]31 586991690 VPEFYLLBXJWBDA-NXKWAJLKSA-N 339.394 4.763 0 1 EJAF Clc1c[nH]c2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)nc-2n1 587052190 YFTSFPVISRMESJ-BQBZGAKWSA-N 339.613 4.536 0 1 EJAF Cc1ccc2c3c(cc([C@@H]4CCCN(C)C4)nc13)-c1ccccc1C2=O 587098927 XDWFUJYLPOEULX-OAHLLOKOSA-N 342.442 4.564 0 1 EJAF CC[C@@H](Oc1ccccc1F)c1nc2cccc(Br)c2[nH]1 587155028 IKKSEJXYAIUDNX-CYBMUJFWSA-N 349.203 4.995 0 1 EJAF COc1cc(F)c(F)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587501451 BPRAXXJXKXWNOP-IBGZPJMESA-N 344.357 4.559 0 1 EJAF O=C1C[C@](c2ccccc2)(c2cc[nH]c2)Oc2c1ccc1c2CCCC1 587526723 QWDMCSSTKOSJRG-QHCPKHFHSA-N 343.426 4.803 0 1 EJAF C=Cc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587602382 JSNKVRDXECOBFS-SIKLNZKXSA-N 344.366 4.738 0 1 EJAF C/C=C\[C@]1([C@H](C)CC)N[C@H](C)Cc2cc(Br)c(F)cc21 587811049 FRYKKSNFVXKNJL-DOQJORCZSA-N 340.280 4.940 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C2CCC2)(C2CC2)N1 587815169 KHFUVRIJTOMPMR-QGHHPUGFSA-N 338.264 4.528 0 1 EJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CC(C)(C)CC2)N1 587816639 BOCZNDDANUQAFC-GTNSWQLSSA-N 338.264 4.694 0 1 EJAF COc1ccc(-c2cccc(-c3nc4c(Cl)ccnc4[nH]3)c2)cc1 587936759 ZDLPUKWRGAMNTL-UHFFFAOYSA-N 335.794 4.954 0 1 EJAF CCC[C@H](c1nc2cccc(I)c2[nH]1)C(C)C 587954611 BVRASWXXKLPPIG-JTQLQIEISA-N 342.224 4.707 0 1 EJAF O=C(O)c1cccc2nc([C@@H](Cc3ccccc3)c3ccccc3)[nH]c12 587955555 NGWYTGJLZMOZSH-SFHVURJKSA-N 342.398 4.636 0 1 EJAF Cc1ccc(-c2cc(CNCc3c[nH]c4ccc(C)cc34)on2)cc1 653721450 ASOJTNIOENYBPB-UHFFFAOYSA-N 331.419 4.730 0 1 EJAF CC[C@H](C)[C@@H]1CC[C@@H](CCC[C@H](CO)CCCC(C)C)C(=O)O1 2356640690 NGJUXOGMXOCVHC-MANSERQUSA-N 326.521 4.959 0 1 EJAF CC(C)c1ccc(N[C@H]2CCCN(C(=O)c3cccs3)C2)cc1 11844395 OPIZDKQCAKWOCQ-KRWDZBQOSA-N 328.481 4.588 0 3 EJAF C[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)Nc1cccnc1 26967957 SWYHIXTZTDSZEV-WQYAFRAASA-N 340.426 4.563 0 1 EJAF Cc1ccc(SCCCN2CCN(c3ccccc3C)CC2)cc1 28886544 UCEZBZXYQKSCQF-UHFFFAOYSA-N 340.536 4.608 0 1 EJAF c1ccc2nc(N[C@H]3CCC[C@H](NCc4ccsc4)C3)ccc2c1 28950879 OJROUYKKWDNZOD-ROUUACIJSA-N 337.492 4.809 0 1 EJAF CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2CCO 72105938 OZLFKOPUWBUUTL-GNYGEYGVSA-N 328.496 4.809 0 1 EJAF COc1ccc2c(-c3nccc4c3[nH]c3ccccc34)ccnc2c1 73295371 LKOLZHSYTUIODN-UHFFFAOYSA-N 325.371 4.940 0 1 EJAF C1=C(c2cnc3ccccc3c2)C[C@H]2C[C@H]1N(Cc1ccccc1)C2 101376214 MRDJPLTWNMBIIG-PGRDOPGGSA-N 326.443 4.913 0 1 EJAF CN(C)c1ccc([C@H](C[C@@H](N=O)c2ccncc2)c2ccccn2)cc1 169730233 WROCYBWIVUGGHR-PZJWPPBQSA-N 346.434 4.572 0 1 EJAF COC(=O)[C@]12C=C[C@H]1[C@H]1C(=CC[C@@H](C)[C@]1(C)CCc1ccoc1)C2 238757147 BMUFATOYHCANSA-QCKFJMSFSA-N 326.436 4.550 0 1 EJAF COc1cc(/C=C(/C)O/C(C)=C\c2ccc(O)c(OC)c2)ccc1O 238781467 YSFQCTIEWTYEKD-FOIMCPNXSA-N 342.391 4.553 0 1 EJAF Clc1ccc(CN2CCC[C@H]2c2nc3cncc(Cl)c3[nH]2)cc1 587074782 YPDGCTIXLPCIAS-HNNXBMFYSA-N 347.249 4.602 0 1 EJAF COc1cc2c3c(c1)O[C@H](c1ccc(-c4ccc(C)o4)cc1)[C@@H](C2)C3=O 587455052 IEUMWMIVYKGOAW-HTAPYJJXSA-N 346.382 4.752 0 1 EJAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)Cc2cccc(Cl)c2C1 587463088 WAKCVVQMSXLDGP-FQEVSTJZSA-N 342.822 4.501 0 1 EJAF CCCc1c(O)ccc2c1O[C@](CC)([C@@H]1CCOC(C)(C)C1)CC2=O 587484314 SPWGUQMYDNSGCL-SZNDQCEHSA-N 346.467 4.664 0 1 EJAF CCC[C@]1([C@H](C)CC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587600207 MYFQHZVPQNYEEY-YMTYPPQLSA-N 340.419 4.939 0 1 EJAF Cc1c(F)ccc2c1[C@](CCCCCC(=O)O)(C1CCCC1)NCC2 962296449 GSNKAQGCBGBBQD-NRFANRHFSA-N 347.474 4.700 0 1 EJAF Cc1cccc(C)c1[C@H](O)c1nc(-c2ccccc2C(F)(F)F)c[nH]1 61909009 RNODLCGAIZFLOO-KRWDZBQOSA-N 346.352 4.794 0 3 EJAF CC(=O)Nc1cc(-c2ccccc2)cn2c(-c3ccc(F)cc3)cnc12 61925744 CZHWAEAVWDUMSE-UHFFFAOYSA-N 345.377 4.766 0 3 EJAF Cc1ccccc1CSCCC(=O)NCCc1ccc(Cl)cc1 3031815 XLMQVAOPOMIMGI-UHFFFAOYSA-N 347.911 4.631 0 1 EJAF S=c1oc2ccc(Cl)cc2n1C[C@@H]1OCCc2ccccc21 25977545 OYFMUMSRNCKBET-INIZCTEOSA-N 331.824 4.931 0 1 EJAF CN(C)CCSc1nc2ccccc2cc1-c1cccc(F)c1 26379732 DGNXQKRCVCFMIX-UHFFFAOYSA-N 326.440 4.695 0 1 EJAF c1ccc(CN(Cc2ccccc2)C23C[C@@H]4CC(C[C@@H](C4)C2)O3)cc1 40405213 QNZMFDKYTCUALS-OIRDZHBESA-N 333.475 4.994 0 1 EJAF CC(C)CCC[C@@H](C)CCNCCNC1C2CC3CC(C2)CC1C3 49054068 QGCOZRKJDNMJOE-YPPDDKLJSA-N 334.592 4.843 0 1 EJAF CC(C)c1cccc(-c2nc3c(NCc4ccncc4)nccc3[nH]2)c1 74386556 MAYLJBVPKLTVOT-UHFFFAOYSA-N 343.434 4.755 0 1 EJAF c1cnc2c(Oc3cncc(NC4CCCCCC4)n3)cccc2c1 82068649 KCYBKEYVDMRFPO-UHFFFAOYSA-N 334.423 4.952 0 1 EJAF CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCCc3ccccc32)cc1 116391321 RCHRNBSZAHMKBU-UXHICEINSA-N 340.419 4.695 0 1 EJAF CN1CCC(c2c[nH]c3cc(Nc4ccc(F)c(F)c4)ccc23)CC1 144812093 XSKHVQSXIRCFRU-UHFFFAOYSA-N 341.405 4.999 0 1 EJAF CCc1cc([C@@H]2[C@@H](c3ccc(Cl)cc3)C[C@@H]3CC[C@@H]2N3C)on1 169340090 ZJSJRAMPYCUPKH-MJQMVNBJSA-N 330.859 4.624 0 1 EJAF FC(F)(F)c1cccc(-c2n[nH]c3cnc(-c4cccnc4)cc23)c1 205259314 DWOSCTYBTNTZPQ-UHFFFAOYSA-N 340.308 4.706 0 1 EJAF CCc1ccc(-c2nc3cc(F)c(-n4cccn4)cc3[nH]2)cc1CC 586878692 IUAFLVDAWCKCBP-UHFFFAOYSA-N 334.398 4.680 0 1 EJAF Cc1ccc(-c2ccc(-c3nc4cc(C(=O)N(C)C)ccc4[nH]3)cc2)o1 586903417 PUICGOPJMHSYGY-UHFFFAOYSA-N 345.402 4.500 0 1 EJAF COc1cc2nc([C@H](C)SCc3ccccc3)[nH]c2cc1OC 586964125 VOAIJBLHONUGOO-LBPRGKRZSA-N 328.437 4.575 0 1 EJAF N[C@@H](c1ccsc1)c1nc2ccc(Sc3ccccc3)cc2[nH]1 587026622 LRTYSTLMLGKKLB-KRWDZBQOSA-N 337.473 4.824 0 1 EJAF Cc1c(-c2nc3ccc(F)c(F)c3[nH]2)cnn1-c1ccc(Cl)cc1 587075080 AVUMUSHVEJCZHL-UHFFFAOYSA-N 344.752 4.656 0 1 EJAF Cc1ccc(Cc2cnc3cccc4c3c2-c2ccccc2C4=O)cn1 587107241 PZNNLSIYRWZOQV-UHFFFAOYSA-N 336.394 4.740 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(CCC(F)(F)F)c1)O2 587382771 RZJHLEPJRAEPRK-QGZVFWFLSA-N 349.352 4.779 0 1 EJAF Cc1ccccc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603978 SVNONPOKLUHPEY-UGKGYDQZSA-N 346.382 4.578 0 1 EJAF COc1ccc([C@H](c2ccccc2)c2nc3ccnc(Cl)c3[nH]2)cc1 587931736 DBVHDDGRLHAEOR-KRWDZBQOSA-N 349.821 4.800 0 1 EJAF COc1cccc([C@@H](C)Cc2nc3cc(OC)c(Cl)cc3[nH]2)c1 587931814 OHVXAQPEBSWIQB-NSHDSACASA-N 330.815 4.580 0 1 EJAF CO[C@@H](C)COC1CCC(c2nc3cccc(C(C)(C)C)c3[nH]2)CC1 587950242 AIDFMLOPTWORCJ-FHERZECASA-N 344.499 4.938 0 1 EJAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2-c2ncc[nH]2)N1 962961622 XQQCBYMKTFSMKJ-JLTOFOAXSA-N 342.446 4.572 0 1 EJAF Cc1ccc(F)c([C@@H]2c3ccsc3CCN2Cc2cccnc2)c1 962998348 VPQBUFNQQZDWIT-FQEVSTJZSA-N 338.451 4.738 0 1 EJAF COc1ccc(Cl)c([C@H]2c3c(F)cccc3C[C@H]3CCCN32)c1 963105258 PMVLQYLWRQSUSX-YJYMSZOUSA-N 331.818 4.598 0 1 EJAF C=C1C(c2ccccc2F)=CC(=O)N1c1cccc(Br)c1 1857601875 LNHFELQTEQWJCJ-UHFFFAOYSA-N 344.183 4.532 0 1 EJAF CC(C)Cc1cc2c(cc1O)CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 5732411 NFBYXABUAHVOLX-SQBPBYRNSA-N 328.496 4.808 0 1 EJAF COc1ccc(Cl)cc1NC(=O)Nc1ccnc2ccccc12 45192535 OMEVRCZZIBVGOC-UHFFFAOYSA-N 327.771 4.541 0 1 EJAF CCS[C@@H](CC(=O)c1ccc(OC)cc1)c1ccc(OC)cc1 72116337 USJMRUIENLDLIQ-IBGZPJMESA-N 330.449 4.771 0 1 EJAF Cc1cnn([C@@H](c2ccc(OCc3ccc(F)cc3)cc2)C2CC2)c1 96938217 KCCRXYCFNFKKKT-OAQYLSRUSA-N 336.410 4.909 0 1 EJAF CC[C@@H](C)CNC(=O)/C=C/CCCC/C=C/c1ccc2c(c1)OCO2 138318431 RZUFSJCGGIKYGP-UTUZZDLOSA-N 343.467 4.707 0 1 EJAF CO[C@@H]1C[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)c2ccc(O)c(C(C)C)c21 146171532 NZLPMABGNQUXBT-NBJYBMASSA-N 346.467 4.756 0 1 EJAF CCCCCNC[C@H](O)c1cc(-c2ccccc2)nc2ccccc12 169331417 WVEVSVRPNQVKKP-QFIPXVFZSA-N 334.463 4.715 0 1 EJAF C[C@@H](O)c1ncc(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)s1 587022701 VIZQHKDRGXUAKF-LLVKDONJSA-N 337.404 4.532 0 1 EJAF Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2ccnc(O)c2[nH]1 587074567 XLQARHJAUJUPKI-UHFFFAOYSA-N 335.794 4.959 0 1 EJAF FC(F)(F)Oc1ccc(Cc2cc3c4c(cccc4n2)CC3)cc1 587210105 FIBIIDLLVJQDMK-UHFFFAOYSA-N 329.321 4.823 0 1 EJAF O=C1c2ccc(O)cc2OC2(CCCCC2)[C@@H]1c1ccc(F)cc1 587356242 ZVASXLFVISCQLL-GOSISDBHSA-N 326.367 4.593 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(Cl)c(Cl)c1)O2 587376176 QKOJKPSHGODGCP-KRWDZBQOSA-N 336.218 4.765 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H]1c1ccccc1Cl)O2 587377811 KDYJJUQZSBHUBR-YWZLYKJASA-N 341.838 4.902 0 1 EJAF CCCC[C@H]1Cc2ccccc2[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587446942 ITWAMZBYIAXPTN-QUZZAMIASA-N 348.442 4.701 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1ccc(F)c(OCC)c1)CC2=O 587467078 PXMJXRQVRHXUGA-SFHVURJKSA-N 344.382 4.589 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cc3cc(C)ccc3[nH]1)CC2=O 587484967 OZBCGWXQEXZFRQ-HXUWFJFHSA-N 335.403 4.841 0 1 EJAF CCCc1c(O)ccc2c1O[C@](Cc1ccccc1)(C1CC1)CC2=O 587488218 IMIBUHNJUTWWOF-QFIPXVFZSA-N 336.431 4.701 0 1 EJAF COc1cc(F)c(F)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587501454 BPRAXXJXKXWNOP-LJQANCHMSA-N 344.357 4.559 0 1 EJAF COc1cccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1F 587502938 JACIFMKHOUIIOG-NRFANRHFSA-N 340.394 4.594 0 1 EJAF CC(C)C[C@]1(c2ccccn2)CC(=O)c2ccc3c(c2O1)CCCC3 587513803 FJXGAVZYABAMBB-JOCHJYFZSA-N 335.447 4.867 0 1 EJAF COc1c(C)cc(O)n1-c1ccc(Oc2ccc(F)cc2)c(F)c1 587944658 GPTHCFZYDIFQMS-UHFFFAOYSA-N 331.318 4.570 0 1 EJAF CO[C@@H](C)COC1CCC(c2nc3cc4ccccc4cc3[nH]2)CC1 587952180 MHWSQVQTBVXDSO-SYJJWHGVSA-N 338.451 4.794 0 1 EJAF CCCN1[C@H](c2ccncc2Br)c2ccccc2C[C@H]1C 963226952 IWRFUIBLXUGCSK-ACJLOTCBSA-N 345.284 4.590 0 1 EJAF Fc1ccccc1NCc1ccc(CNc2ccccc2F)nc1 1857614682 GVYUJLHRRFEPMD-UHFFFAOYSA-N 325.362 4.584 0 1 EJAF COc1ccc([C@H]2CC(=O)c3c(ccc(CC=C(C)C)c3O)O2)cc1 1857651002 LQMLWZICSZXYBK-LJQANCHMSA-N 338.403 4.616 0 1 EJAF COc1cccc(-c2cc(C(C)=O)ccc2OCc2ccccn2)c1 1857651694 KBKLLBZMDNRSOG-UHFFFAOYSA-N 333.387 4.539 0 1 EJAF COc1cccc([C@@H](CCNC(C)=O)c2ccc3ccccc3c2)c1 40379705 STRTVMNXHOJRMX-JOCHJYFZSA-N 333.431 4.507 0 1 EJAF COc1cc2c(cc1OC)CC(CC1CCN(c3ccccc3)CC1)=C2 49109544 FZSQYWVGOUKAEU-UHFFFAOYSA-N 349.474 4.950 0 1 EJAF Cc1cccc([C@@H](O)c2nnc(Nc3cccc(C(C)C)c3)s2)c1 82082950 DKMVRYHHSLBRLT-QGZVFWFLSA-N 339.464 4.795 0 1 EJAF Cc1ccc2nc3c(cc2c1)C=NN=C(Nc1ccccc1C)S3 98084158 JOSAUWXCCHQZHK-UHFFFAOYSA-N 332.432 4.759 0 1 EJAF Cc1cccc2cc([C@@H]3CC(c4ccsc4)=NN3)c(Cl)nc12 103174953 LBILZJREWXJGGR-HNNXBMFYSA-N 327.840 4.697 0 1 EJAF CCCOc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12 103243485 FRZPBAYHSOGCGP-UHFFFAOYSA-N 344.794 4.814 0 1 EJAF S=C(Nc1ccccc1)N1N=C2CCCC[C@H]2[C@@H]1c1ccco1 139897987 UMPMSLGSWVXTSR-RHSMWYFYSA-N 325.437 4.580 0 1 EJAF COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(Cl)c12 224866385 HQWHFYOMOHBRTB-UHFFFAOYSA-N 327.771 4.650 0 1 EJAF Fc1ncc([C@@H]2C[C@H]3CC[C@H]2N3)cc1-c1ccc(Cl)c(Cl)c1 299807248 MSKFDCSXYJKRMY-BFQNTYOBSA-N 337.225 4.802 0 1 EJAF Cc1ccc(-c2cnc(C3(NCCC(F)(F)F)CCCC3)[nH]2)cc1 473093466 UIRBGYZDUXIKMY-UHFFFAOYSA-N 337.389 4.696 0 1 EJAF Cc1cc2nc(COc3ccc(Br)cc3C)[nH]c2cc1F 586980863 GOWBWOABSWXQIM-UHFFFAOYSA-N 349.203 4.660 0 1 EJAF Clc1ccc(-c2nc3cc(Br)ccc3[nH]2)nc1Cl 587084480 NNLWGKHGYSIWNU-UHFFFAOYSA-N 343.011 4.694 0 1 EJAF Cc1cc(Cl)cc2nc(-c3ncoc3CCC(F)(F)F)[nH]c12 587092436 OSWHPCLFKZSXSO-UHFFFAOYSA-N 329.709 4.675 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1[nH]c3c(Cl)cccc3c1C)O2 587380360 TYPGAASUPAXPDL-MRXNPFEDSA-N 340.810 4.727 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccc(F)cc3)o1)O2 587384722 NSIHYPCBQNTUIQ-LJQANCHMSA-N 337.350 4.683 0 1 EJAF C[C@@H]1CCCC(=O)N(C)C=CCC[C@@H](C)C(=O)O[C@@H](C(C)(C)C)C1 1857621835 WRIPSIKIDAUKBP-BRWVUGGUSA-N 337.504 4.543 0 1 EJAF O[C@H](c1ccccc1)c1nc(-c2cccc(C(F)(F)F)c2)cs1 61896075 FQGXBGZJPZHNML-OAHLLOKOSA-N 335.350 4.911 0 3 EJAF COc1cc(C)ccc1Oc1ccc2c(-c3ccccc3)noc2n1 206054734 HVQBSNPNXMVVFU-UHFFFAOYSA-N 332.359 4.999 0 3 EJAF CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@](C)(O)[C@H](O)CO 4521861 CGIHFIDULQUVJG-WCIQWLHISA-N 330.553 4.530 0 1 EJAF in-vitro CC(C)COc1ccc(C(=O)c2ccc(OCC(C)C)cc2)cc1 13678364 QHKIDSWZKIBTHP-UHFFFAOYSA-N 326.436 4.987 0 1 EJAF CC(C)=C1CC[C@H](C)[C@]2(C[C@@H](c3ccoc3)OC2=O)[C@H]1CCC=O 14693557 BOQOIFVINSIRKN-PRIDNEQBSA-N 330.424 4.616 0 1 EJAF biogenic Cc1ccc(-c2nnc(-c3ccc(C(=O)C(F)(F)F)s3)o2)cc1 40848215 HZCZPYKKBAOQBJ-UHFFFAOYSA-N 338.310 4.519 0 1 EJAF C[C@H](Oc1c(-c2ccccc2)cccc1-c1ccccc1)C1=NCCN1 73311699 YCFVUTASHGKCKL-KRWDZBQOSA-N 342.442 4.790 0 1 EJAF CCCCOC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1 84741659 CAWOYEFGWUKBJU-UHFFFAOYSA-N 334.319 4.544 0 1 EJAF Cc1cccc(-c2ccccc2)c1-c1nc2cc3c(cc2[nH]1)OCCO3 586878972 NHLALPLFOOJCCM-UHFFFAOYSA-N 342.398 4.977 0 1 EJAF CC[C@H]1OCCC[C@H]1c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586914681 XPDUGACGNASNMY-PRHODGIISA-N 348.752 4.788 0 1 EJAF Cc1ncc(-c2nc3cccc(Cl)c3[nH]2)c(C)c1Br 586978771 GVPSSQZWZRASGK-UHFFFAOYSA-N 336.620 4.658 0 1 EJAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@@H](c1ccccc1)C3 586990695 DYUPUKFUGQIZFP-MRXNPFEDSA-N 349.389 4.840 0 1 EJAF COC(=O)c1cc(Cl)c2[nH]c(-c3coc4cc(F)ccc34)nc2c1 587174887 NGLGFKVYPGLUGN-UHFFFAOYSA-N 344.729 4.555 0 1 EJAF Cc1ccc(C)c2[nH]c(C[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)nc12 587204583 KONBMJFYSTZFJG-AWEZNQCLSA-N 345.487 4.662 0 1 EJAF O=C(Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)c1ccccc1 587206353 LJILLAVCGVIHMR-UHFFFAOYSA-N 349.389 4.872 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C)c(Cl)cc1Cl)O2 587373401 DDVLEZREUMPWIV-INIZCTEOSA-N 336.218 4.899 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc3ccccc3n1C)CC2=O 587474986 JIXFJOQZFGOZQG-FQEVSTJZSA-N 335.403 4.543 0 1 EJAF O=C(O)Cc1c(-c2ccc(Cl)cc2)[nH]c2cc(Cl)c(F)cc12 587628533 NFOUROYRULQWHF-UHFFFAOYSA-N 338.165 4.908 0 1 EJAF CC/C=C/CC[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587818570 IRYREKFTXYPGRH-HCVFJLOESA-N 326.253 4.910 0 1 EJAF COc1ccc([C@H](O)[C@@H](C)c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1 587937211 ONWWTICOLQKZQP-BFUOFWGJSA-N 338.451 4.706 0 1 EJAF CN(C)c1ccccc1[C@]1(C)NCCc2cc(-c3ccccc3)ccc21 962676288 YIPMGQDYRAVALM-XMMPIXPASA-N 342.486 4.829 0 1 EJAF CC(C)Oc1ccc([C@]2(C)c3ccc(F)cc3C[C@H]3CCCN32)cc1 963109679 PUVRJWZXKMWUAT-DENIHFKCSA-N 339.454 4.897 0 1 EJAF COc1ccc([C@H](C)[C@@]2(C)c3ccc(F)cc3C[C@@H]3CCCN32)cc1 963110146 MRUWYJQDOUCFNA-OHEPNIRZSA-N 339.454 4.874 0 1 EJAF COc1cc(O)c(C(=O)C(C)C)c2c1[C@H]1[C@@H](O2)C(C)=CC[C@@H]1C(C)C 1857745439 REHUZJKSPLKFNJ-PSGMQZRDSA-N 344.451 4.706 0 1 EJAF C[C@@]12CCC[C@@](O)(C1)[C@@H]1C[C@]3(C[C@@H](CO)CC34CCCC4)[C@H]1CC2 2356389302 QDWYFLGHBANMNH-JZQWIXKMSA-N 332.528 4.677 0 1 EJAF CCCC(=O)c1c(O)cc(OC)c2c1O[C@@]1(C=C[C@@H](CCC)CC1)C2 2356507421 VOIIHOMVFFSMLS-SPLOXXLWSA-N 344.451 4.824 0 1 EJAF COC(=O)C=C(C)CCC1=C(C)CC[C@@H]2[C@@](C)(CO)CCC[C@]12C 2356557717 YYLJSKQAPWXRJT-HMXCVIKNSA-N 334.500 4.801 0 1 EJAF COc1cc(O)c2c(c1CC=C(C)C)O[C@H](c1ccccc1)CC2=O 5158940 NISHDQWTPMJBJI-SFHVURJKSA-N 338.403 4.616 0 1 EJAF biogenic,in-vitro O=C(CCCCCCc1ncc2ccc(Cl)nn12)c1ccccc1 5974469 FGXZTMAMZBMESH-UHFFFAOYSA-N 341.842 4.759 0 1 EJAF Cc1cccc(NC(=O)Nc2ncccc2OCc2ccccc2)c1C 13680243 ABLODAASGXFFPC-UHFFFAOYSA-N 347.418 4.921 0 1 EJAF Fc1ccc(C2CCN(CCOc3ccc(Cl)cc3)CC2)cc1 27553746 JSFDTFWSBNIZEU-UHFFFAOYSA-N 333.834 4.738 0 1 EJAF COc1ccc(C(=O)CCc2ccc(Cl)cc2Cl)c(OC)c1 27553962 BNTLJSAXYWXSKT-UHFFFAOYSA-N 339.218 4.826 0 1 EJAF Cc1cc(-c2ccccc2)ncc1C(=O)Nc1ccc2cccnc2c1 40915713 BDEDAGSLRZBKCW-UHFFFAOYSA-N 339.398 4.858 0 1 EJAF Cc1cc(Nc2n[nH]c3ccc(F)cc23)nc(C2CCCCC2)n1 43199903 NEXAGSGRVBOFPO-UHFFFAOYSA-N 325.391 4.592 0 1 EJAF CC(=O)C[C@H](C)CCc1ccc(Oc2cnc(OC(C)C)nc2)cc1 96167501 ICHHRNXQVWWSJK-OAHLLOKOSA-N 342.439 4.604 0 1 EJAF O[C@H]1CC2(N3CCCC3)C[C@H](c3ccccc3)C1[C@@H](c1ccccc1)C2 169355010 IGMABIWVOAZCKV-JBRXAOCBSA-N 347.502 4.563 0 1 EJAF CCc1ccc(-c2nc3ccc(F)c(F)c3[nH]2)cc1Br 586978024 XEICTNYXKSOVOC-UHFFFAOYSA-N 337.167 4.833 0 1 EJAF Oc1nccc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c12 587063249 QZIRMNCPTKMZQL-UHFFFAOYSA-N 335.794 4.575 0 1 EJAF O=C(O)c1cc(F)cc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c12 587074664 ZJEZUXDQYZZLFM-UHFFFAOYSA-N 344.773 4.524 0 1 EJAF Oc1c(Br)ccc2nc(-c3coc4cc(F)ccc34)[nH]c12 587175978 YZDSXLSUDUNYRH-UHFFFAOYSA-N 347.143 4.583 0 1 EJAF CC(C)(C)CC(=O)Nc1cccc(-c2nc3cc(F)c(F)cc3[nH]2)c1 587241268 AJXROPVLDJOQCE-UHFFFAOYSA-N 343.377 4.883 0 1 EJAF CC[C@@]1(C(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587356347 PZVMFIWWAJSVSN-QUCCMNQESA-N 328.383 4.695 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1[nH]c3c(Cl)cccc3c1C)O2 587380358 TYPGAASUPAXPDL-INIZCTEOSA-N 340.810 4.727 0 1 EJAF C[C@H]1CCCC[C@H]1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587823988 SUMXFUMWCXUSBU-ZKAWZIJESA-N 340.280 4.990 0 1 EJAF Cc1ccc(SCC(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1 587875786 MUUOYODADGCMMY-UHFFFAOYSA-N 340.379 4.536 0 1 EJAF CC(C)=CCCC(C)=CCCC(C)=CCSC[C@H](N)C(=O)O 2356357541 SYSLNQMKLROGCL-KRWDZBQOSA-N 325.518 4.551 0 1 EJAF CO[C@@H]1CC(=O)O[C@H](CCC=CC=C[C@@H](C)C=CC(C)=CCl)C1 2356578885 KFNVLQJKDKXBGS-NXHRZFHOSA-N 338.875 4.935 0 1 EJAF CN[C@H]1CC[C@]23C[C@@]24CC[C@@]2(C)C(=O)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C 2356609820 NTMZGMLZXHMVHC-UGYRKJLPSA-N 343.555 4.966 0 1 EJAF Nc1ccc([C@H](c2c[nH]cc2-c2ccc(Cl)cc2)n2ccnc2)cc1 5933448 CLXCDAGFVFMNSV-HXUWFJFHSA-N 348.837 4.752 0 1 EJAF Oc1cccc(C2=Cc3cc(O)ccc3C23Cc2ccccc2C3)c1 12353820 NBNSBPOETAKHET-UHFFFAOYSA-N 326.395 4.689 0 1 EJAF in-vivo CCCC[C@@H]1Cc2cc(O)ccc2-c2c(C=O)c3cc(O)ccc3n21 13606417 JRRRIMXDNQFTMO-CQSZACIVSA-N 335.403 4.819 0 1 EJAF Cc1noc(C)c1-c1ccc2ncnc(NCc3ccccc3F)c2c1 13828553 QUGUMYOUOKFFBH-UHFFFAOYSA-N 348.381 4.653 0 1 EJAF COc1ccc(OCCCCCCc2c(C)n[nH]c2C)c(Cl)c1 27851337 HZQYWRRDSRGONY-UHFFFAOYSA-N 336.863 4.870 0 1 EJAF Cc1cc(Nc2nccc(N)n2)ccc1Oc1ccc(Cl)cc1 84616970 UBFIQTSBRZABKM-UHFFFAOYSA-N 326.787 4.557 0 1 EJAF Cc1ccc(-c2nc(N)c3cc([C@@H](C)c4ccccc4)sc3n2)o1 96907803 BOOIVHMUPCSFPC-LBPRGKRZSA-N 335.432 4.994 0 1 EJAF CC(C)[C@H]1CCc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)C1 586991010 PYTSRANPDVOKSP-ZDUSSCGKSA-N 343.426 4.913 0 1 EJAF Cc1ccc2nc(-c3cc(Br)c(F)cc3F)[nH]c2c1C 587135972 IZVOQIGWGFMKGZ-UHFFFAOYSA-N 337.167 4.887 0 1 EJAF C[C@@H](Oc1ccc(F)cc1)c1nc2cccc(OC(F)(F)F)c2[nH]1 587168326 FUEIVZLKRGWTRM-SECBINFHSA-N 340.276 4.741 0 1 EJAF Fc1cc2c(cc1Br)-c1nc3cccc4c3c(c1C2)CC4 587212324 FZBNBWHKBPGYJQ-UHFFFAOYSA-N 340.195 4.806 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccccc1)(c1ccccc1)O2 587404233 VLTFUQKNHRXPBC-HSZRJFAPSA-N 343.426 4.681 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCSc3c(Cl)cccc31)O2 587415354 RLQZJMZEMNKQST-SFHVURJKSA-N 345.851 4.587 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1c(O)ccc3ccccc13)CC2=O 587478671 BIOHXXASQKCCCZ-FQEVSTJZSA-N 348.398 4.910 0 1 EJAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(C)(C)[C@@H]2CC[C@@]1(C)C2 587479730 IYFKWAQTIHUACX-HBUDHLSFSA-N 328.452 4.895 0 1 EJAF CC(C)(C)c1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccn1 587514869 KUQNDNSGDKUTKC-IBGZPJMESA-N 335.447 4.964 0 1 EJAF CCC(C)(C)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598839 CAAKYMGLBDFOED-OXQOHEQNSA-N 326.392 4.549 0 1 EJAF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1CCN(C)C 587625547 JUVFCRNQKOPRDB-UHFFFAOYSA-N 338.295 4.618 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@@H]2C2CCC2)N1 587817708 ADVMLUNLAODLGU-OMXAPOSASA-N 338.264 4.528 0 1 EJAF Cc1cccc(C)c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587818763 JHHRLZXKFXAMBR-KPZWWZAWSA-N 348.259 4.829 0 1 EJAF CON(C)CCCCCCN1c2ccccc2Sc2cccnc21 653717175 VRBJHYXYYJVWFK-UHFFFAOYSA-N 343.496 4.738 0 1 EJAF COc1cc2c(cc1OC)[C@@H](C1=C(C)C=CCC1(C)C)N(C)[C@@H](C)C2 962570816 NVQKQKDYQXZIEB-BTYIYWSLSA-N 341.495 4.924 0 1 EJAF C[C@@H]1[C@@H]2C[C@H](C[C@H]1NCc1sccc1Br)C2(C)C 1857635570 FYQOVLPZALXFAU-HNCHTBHHSA-N 328.319 4.671 0 1 EJAF COc1ccc(-c2cccc(-c3nc4ccc(C)cc4[nH]3)n2)cc1OC 1911583035 RYVKSEQLHUMCDH-UHFFFAOYSA-N 345.402 4.618 0 1 EJAF CCCCCC=CCC(=O)CCC=CC=C[C@H](O)CCCC(=O)O 2356284425 AHHXLFNPCWCNQF-IBGZPJMESA-N 336.472 4.591 0 1 EJAF CC[C@H](C)C[C@@H](C)C=CCCC(=O)[C@@H](Cc1ccc(O)cc1)N(C)C 2356699371 PZVTUXNAOUOZMP-BBTUJRGHSA-N 345.527 4.843 0 1 EJAF CC(C)c1ccc(NC(=O)Nc2nc([C@@H](N)C(C)C)cs2)cc1 61905741 WBIBQBQUUPQBCY-HNNXBMFYSA-N 332.473 4.566 0 3 EJAF COc1cccc(-c2c[nH]c([C@H](O)c3c(C)ccc4ccccc34)n2)c1 61927308 PNHUPRVNXJAFKL-OAQYLSRUSA-N 344.414 4.629 0 3 EJAF CC(C)(C)CSc1nnc(-c2cccnc2)n1Cc1ccccc1 203475327 BNKIXXHEPVIVLZ-UHFFFAOYSA-N 338.480 4.527 0 3 EJAF CCc1ccc(C[C@@](C)(Oc2ccc(C(C)C)cc2)C(=O)O)cc1 13604790 NBHYMCIYZNFQCB-OAQYLSRUSA-N 326.436 4.837 0 1 EJAF CN(C)c1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1 26942771 KYPBTXIHXJUNRL-UHFFFAOYSA-N 339.479 4.921 0 1 EJAF Fc1ccccc1CC1=N[C@H](c2ccccc2)[C@H](c2ccccc2)N1 28123905 ZVPDRIJUBIIEQE-SZPZYZBQSA-N 330.406 4.853 0 1 EJAF C[C@H]1CCC[C@@H](C)N1CCC(CN)(c1ccccc1)c1ccccc1 29557228 CWBXIKUWVSOMRM-BGYRXZFFSA-N 336.523 4.584 0 1 EJAF Cc1cc(N)c2cc(NC(=O)c3cc4ccccc4s3)ccc2n1 45211174 WXZCRSSLCVIPPL-UHFFFAOYSA-N 333.416 4.592 0 1 EJAF OCc1ccc2c(c1)CCc1c-2noc1-c1cccc(C(F)(F)F)c1 117193831 DRISCVGHZVOGDW-UHFFFAOYSA-N 345.320 4.618 0 1 EJAF O=C(CN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1 146041793 PHWJALMIXUGHCL-UHFFFAOYSA-N 343.470 4.977 0 1 EJAF CC[C@@H]1OCCC[C@H]1c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 586909867 FVPGAMMVVCBNTC-SKDRFNHKSA-N 332.753 4.908 0 1 EJAF FC(F)COc1cccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)n1 587123431 JNJNITJSOODCBS-UHFFFAOYSA-N 344.148 4.576 0 1 EJAF COc1cc2c3c(c1)O[C@]1(CCC[C@H]1CCc1ccccc1)[C@@H](C2)C3=O 587447868 WSFCAQXYXDMOPF-LTMIRXACSA-N 348.442 4.614 0 1 EJAF COCCC1([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CCCCC1 587520422 AWEOTHDULBQTGO-FQEVSTJZSA-N 342.479 4.886 0 1 EJAF COc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C 587521073 AHDPDEWBNWMYRF-JOCHJYFZSA-N 336.431 4.763 0 1 EJAF COc1c(C)cc(C)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587526299 SLGBUOXCUMVUOZ-HXUWFJFHSA-N 336.431 4.897 0 1 EJAF CCC[C@@H]1CCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587603050 KSGSUMVZENIGBW-IQVOZAENSA-N 338.403 4.693 0 1 EJAF Cc1cccc(C)c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587818765 JHHRLZXKFXAMBR-SGTLLEGYSA-N 348.259 4.829 0 1 EJAF Cc1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587822092 ZWTSUXMLLCWDQE-GTNSWQLSSA-N 334.232 4.520 0 1 EJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC[C@H]2C2CC2)N1 587823083 OBHZPYIUIANWFF-PGQWDYDZSA-N 338.264 4.528 0 1 EJAF Clc1ccnc2[nH]c(Cc3ccccc3Oc3ccccc3)nc12 587948886 KZWLZGWJNWUXRM-UHFFFAOYSA-N 335.794 4.994 0 1 EJAF CCCN1[C@H](C)Cc2ccccc2[C@@]1(C)c1c(C)nc2cc(C)ccn12 963226235 HBHAILHVHSNFOV-HXOBKFHXSA-N 347.506 4.871 0 1 EJAF c1ccc(-c2c3c(nc4nc(N5CCCC5)sc24)CCCC3)cc1 1857594750 ZNDGPEXXDXEIRM-UHFFFAOYSA-N 335.476 4.837 0 1 EJAF C[C@H]1C[C@@H](C(=O)Nc2nc3cc(F)cc(F)c3s2)CC(C)(C)C1 1857774032 QJGQFNPAENAZET-VHSXEESVSA-N 338.423 4.975 0 1 EJAF CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]([C@H](C)O)[C@@]4(C)CC[C@@H]32)C1 2356308834 CDXIVBAMQCVRMH-DYDGGYCISA-N 332.528 4.961 0 1 EJAF CCCCC=CCCCCCCC[C@@H](OC(C)=O)[C@@H](C)NC(C)=O 2356664394 STBFZRMOGBUGJO-YLJYHZDGSA-N 339.520 4.920 0 1 EJAF COc1cc(O)c(C(=O)O)c(C=Cc2ccccc2)c1CC=C(C)C 2356744124 DFMCTODOEICLEB-UHFFFAOYSA-N 338.403 4.778 0 1 EJAF Cn1ccc2c(-c3ccc4c(c3)OCCO4)cc3c(c21)[C@H]1CC[C@H]3O1 102873688 WMRMXAAAFUQIBY-SJLPKXTDSA-N 333.387 4.523 0 3 EJAF CC(C)=CC[C@H](OC(=O)C(C)C)c1coc(-c2cc(O)ccc2O)c1 13432849 CXGBJXJKCPQSQI-SFHVURJKSA-N 344.407 4.954 0 1 EJAF biogenic O=C(Nc1ccc2ccccc2c1)Nc1cc(Cl)ccc1C(=O)O 13531921 ODWUYZAAMNLBKT-UHFFFAOYSA-N 340.766 4.835 0 1 EJAF C/C(=C\C(=O)O)CC[C@]1(C)[C@@H]2CCC=C(C(=O)O)[C@]2(C)CC[C@H]1C 14927845 FMWSHZRIJXQMOO-ADZBGDIPSA-N 334.456 4.661 0 1 EJAF CC1=C[C@H]2c3c(O)cc(CCCCCO)cc3OC(C)(C)[C@@H]2CC1 27652249 LNEDOGQBWSHVNR-IAGOWNOFSA-N 330.468 4.708 0 1 EJAF O=C(c1cccc(Oc2ccccc2)c1)c1cc2cc(O)ccc2[nH]1 66074613 MLSOWQZRYXVPIS-UHFFFAOYSA-N 329.355 4.897 0 1 EJAF CC[C@H](C)OC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1 84738913 QANCDZXPMRCAGU-ZETCQYMHSA-N 334.319 4.542 0 1 EJAF COc1cccc([C@H](C)Nc2cc(-c3ccc(C)c(N)c3)nc(C)n2)c1 142697120 QEVUKWTWFHAWCF-AWEZNQCLSA-N 348.450 4.524 0 1 EJAF CC(C)C[C@@H](NC(=S)Nc1ccccc1)c1nc2ccccc2[nH]1 299823164 KKLYLWQSNCSSJC-QGZVFWFLSA-N 338.480 4.637 0 1 EJAF Oc1ccc([C@H]2CC(c3ccccn3)=NN2c2cccc(Cl)c2)cc1 299827064 XJBUWDFWNDUGSV-HXUWFJFHSA-N 349.821 4.796 0 1 EJAF COc1cc(/C=C/c2nc3ccc(F)cc3[nH]2)ccc1Br 586978189 YTZSLEKABIKNTE-XVNBXDOJSA-N 347.187 4.644 0 1 EJAF Cc1nc2c(C)ccc3c2c(c1CCCN(C)C)-c1ccccc1C3=O 586995062 DQQPVLUEQRVPAQ-UHFFFAOYSA-N 344.458 4.557 0 1 EJAF Cc1ccc(C)c2[nH]c(-c3ncc(NC(=O)OC(C)(C)C)s3)nc12 587022935 FYLGRBQLBMKHDY-UHFFFAOYSA-N 344.440 4.650 0 1 EJAF O=Cc1cccc(-c2ccc(Cl)c(-c3nc4cccnc4[nH]3)c2)c1 587048721 DTZRCNIWANOXQO-UHFFFAOYSA-N 333.778 4.758 0 1 EJAF OCc1ccc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c2c1 587062575 GUFDKHQWJDJAQD-UHFFFAOYSA-N 348.833 4.966 0 1 EJAF CC(C)(C)c1ccc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c2c1 587085064 XVTHCHCABCOMIM-UHFFFAOYSA-N 325.843 4.989 0 1 EJAF Cc1c(F)cc(-c2nc3cc(Br)c(F)cc3[nH]2)cc1F 587133229 PSXQFGOBXKZIBE-UHFFFAOYSA-N 341.130 4.718 0 1 EJAF Nc1cc(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)ccc1F 587139812 YDBNWIQARHZMRF-UHFFFAOYSA-N 329.684 4.623 0 1 EJAF Clc1cnc2[nH]c(CN(Cc3ccccc3)c3ccccc3)nc2c1 587192901 JENAGVHVEBNUJH-UHFFFAOYSA-N 348.837 4.818 0 1 EJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2-c2cc(F)ccc21 587384965 QKEAGHJFQQOIGE-JOCHJYFZSA-N 345.373 4.606 0 1 EJAF CCCc1c(O)ccc2c1O[C@](C)(c1c(F)cccc1F)CC2=O 587467908 VIOROTAPKYCUMY-IBGZPJMESA-N 332.346 4.504 0 1 EJAF CCCc1c(O)ccc2c1O[C@H](c1cc3cc(C)ccc3[nH]1)CC2=O 587484964 OZBCGWXQEXZFRQ-FQEVSTJZSA-N 335.403 4.841 0 1 EJAF CCCc1c(O)ccc2c1O[C@@H](c1cccc3cccnc13)CC2=O 587491429 SECBAIZZGAAWDB-LJQANCHMSA-N 333.387 4.599 0 1 EJAF C[C@]1(c2ccc3c(c2)CCC3)CC(=O)c2ccc3c(c2O1)CCCC3 587526705 WZUKVNGYSRDGPR-HSZRJFAPSA-N 332.443 4.935 0 1 EJAF C[C@@H](C(=O)O)c1c(-c2ccccc2F)[nH]c2ccc(F)c(Cl)c12 587629298 JEYSVVIRJGXCLH-MRVPVSSYSA-N 335.737 4.955 0 1 EJAF Cc1cccc(-c2nc[nH]c2-c2ccc(O)c(Br)c2)c1 653856288 VHLZWVIVWWHFHR-UHFFFAOYSA-N 329.197 4.520 0 1 EJAF CCOC(=O)c1nc(C(C)C)sc1-c1cnc2ccccc2c1 1857550868 BIIXCGBKHHQHRE-UHFFFAOYSA-N 326.421 4.658 0 1 EJAF CC1=C[C@H](CN(C)C)[C@H](C(C)C)C[C@@H]1Cc1nc2cccc(C)c2[nH]1 2356286678 LHJLBECWATUPIX-QRVBRYPASA-N 339.527 4.830 0 1 EJAF COC(=O)C=C(C)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]12C 2356541211 QQTXANYFILYUKH-WIRSXHRWSA-N 334.500 4.656 0 1 EJAF COc1ccc2c(c1CC=C(C)C)OC[C@H]1c3ccc(O)cc3O[C@H]21 2356712117 QKPZTMFVCXJEEK-LAUBAEHRSA-N 338.403 4.519 0 1 EJAF CCCCCCC1=NO[C@@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N(C)C 4294934 QRDFSUNGIHTVLS-UXHICEINSA-N 344.499 4.912 0 1 EJAF O=C(NCc1ccccc1)c1cc(-c2ccccc2)c2ccccc2n1 13525318 HANYPBLKEOAUEY-UHFFFAOYSA-N 338.410 4.832 0 1 EJAF C[C@H](Cc1cccc(Br)c1)NCCCc1ccccc1 13735975 NHJVAVYZOZXLHF-OAHLLOKOSA-N 332.285 4.603 0 1 EJAF CCCN(C(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2)C1CC1 27102337 AJOWCZNUUCEEMV-UHFFFAOYSA-N 329.484 4.669 0 1 EJAF CCCCc1ccc(-n2nc3c(cnc4cc(C)ccc43)c2O)s1 28227348 MKGFXJGQPDCSMS-UHFFFAOYSA-N 337.448 4.992 0 1 EJAF O=S(=O)(/C(Cl)=C/c1cccc2ccccc12)c1ccccc1 40412275 GPNVJQWISSPGGZ-QGOAFFKASA-N 328.820 4.851 0 1 EJAF 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