smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(Nc1cc(Cl)ccc1Cl)OC1CCCCC1 396619 XNIWAIUWWFMNBV-UHFFFAOYSA-N 288.174 4.875 0 50 CJAA CCOc1ccccc1C(=O)Nc1ccccc1[C@H](C)CC 860494 MOPABHWORUBEIC-CQSZACIVSA-N 297.398 4.851 0 50 CJAA c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1 967341 RSNQVABHABAKEZ-UHFFFAOYSA-N 282.346 4.964 0 50 CJAA in-vitro C/C=C/C=C/C(=O)Nc1cc(Cl)c(Cl)cc1Cl 2172491 WJSPJCHRHMZQCU-MQQKCMAXSA-N 290.577 4.718 0 50 CJAA C[C@]12C=C[C@@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 5276523 FFKOJGFSTHMGCY-UDCICVEGSA-N 274.448 4.556 0 50 CJAA CCN(CC)CC[C@H](c1cccs1)[C@H]1C=CCC1 96027988 FWDFLWJIAWLDJV-GJZGRUSLSA-N 263.450 4.530 0 50 CJAA CC1=CC[C@H]([C@@H]2OC[C@@H]3C[C@H]2C(C)=C[C@H]3C)[C@@H](C)C1 252695187 WBKMHGSGQSVCJQ-YPSWSQRGSA-N 260.421 4.596 0 50 CJAA biogenic COc1ccc(CNc2cccc(C)c2)c2ccccc12 280586 BGVUAEPLHGXLKL-UHFFFAOYSA-N 277.367 4.769 0 50 CJAA CCc1ccc2cc(-c3ccc(C)c(C)c3)c(C=O)n2c1 3673110 WEBKVQRTYOJKCD-UHFFFAOYSA-N 277.367 4.598 0 50 CJAA CC[C@@H](c1ccc(O)c(F)c1)[C@H](C)c1ccc(O)c(F)c1 4212152 RDVXUHOSYIBGBT-ZWNOBZJWSA-N 292.325 4.673 0 50 CJAA in-man CCN(CC[C@@H](C)c1ccc(C)o1)Cc1ccccc1 22077718 QFMLRQKKMIBKIM-OAHLLOKOSA-N 271.404 4.604 0 50 CJAA C[C@@H]1OCCc2cc3c(cc21)C(C)(C)[C@@H](C)C3(C)C 43199414 YWMTVUUYOAIDBC-RYUDHWBXSA-N 258.405 4.525 0 50 CJAA C[C@@H]1CC[C@@H]2[C@H](C1)c1sc(=S)[nH]c1SC2(C)C 238901125 LCSMFNSLUAOMEL-HRDYMLBCSA-N 285.503 5.210 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CCC2=O 253498640 YJDYCULVYZDESB-OMWFQVSUSA-N 274.448 4.988 0 50 CJAA Cc1coc2c1c(C)cc1oc(=O)cc(-c3ccccc3)c12 95423 AXTZJFBZXCJFJP-UHFFFAOYSA-N 290.318 4.823 0 50 CJAA biogenic Cc1ccc(-c2n[nH]c(=S)c3ccccc23)cc1C 137402 FLIRWTPNJAWODN-UHFFFAOYSA-N 266.369 4.576 0 50 CJAA Clc1ccc2[nH]c(SCCc3ccccc3)nc2c1 561247 RPCOOGCTDMZLDU-UHFFFAOYSA-N 288.803 4.551 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC=C4CCCC[C@@]43C)[C@H]1CC[C@H]2O 253589843 ADWFPYROOHCVON-QMROVXIMSA-N 274.448 4.700 0 50 CJAA O=C(O)CCc1c(-c2ccccc2)[nH]c2c(Cl)cccc12 616568429 BMUXBVXQZIBWQE-UHFFFAOYSA-N 299.757 4.506 0 50 CJAA C[C@@H](NCc1cccc(C(F)F)c1)c1ccncc1Cl 1615538029 PYWSRKYUMVOGFR-SNVBAGLBSA-N 296.748 4.523 0 50 CJAA Cc1ccc(N[P@@](C)(=O)Oc2ccc(Cl)cc2)cc1 275350 CRIHEPUUGJDLSP-IBGZPJMESA-N 295.706 4.962 0 50 CJAA Cc1ccc(N[P@@](C)(=O)Oc2ccccc2)cc1C 282025 MUTJKLHCEITXBJ-IBGZPJMESA-N 275.288 4.617 0 50 CJAA Clc1ccc(OCCCOc2ccc(Cl)cc2)cc1 2885665 WEUPQEZLCSUQNF-UHFFFAOYSA-N 297.181 4.841 0 50 CJAA CC1=CC=CC(=CC=C2C=Nc3ccc(Cl)cc32)N1C 1857525182 WUKYZKFHDVNANW-UHFFFAOYSA-N 282.774 4.729 0 50 CJAA Cc1ccc(F)cc1NC(=O)c1ccc(Cl)cc1Cl 312746 GQJDHFIUKCCXKO-UHFFFAOYSA-N 298.144 4.693 0 50 CJAA Cc1ccc(C(=O)Nc2cc(Cl)ccc2C)c(Cl)c1 457875 OBCCEFHBUCHQSF-UHFFFAOYSA-N 294.181 4.863 0 50 CJAA CCCN(Cc1nc(-c2ccc(C)cc2)oc1C)CC1CC1 11996685 GEJWXJGBUORMNX-UHFFFAOYSA-N 298.430 4.580 0 50 CJAA CCN1CC[C@@H](c2ccccc2)[C@@H](c2cccc(C)c2)C1 216005270 QYTDPEDVPXCAKK-VQTJNVASSA-N 279.427 4.588 0 50 CJAA CC(C)SCCCCOc1cccc(Cl)c1 2880304 AMISLCNYMCYOAI-UHFFFAOYSA-N 258.814 4.641 0 50 CJAA CC(C)SCCCCOc1ccc(Cl)cc1 2885545 XIIRPPDOKDTNNL-UHFFFAOYSA-N 258.814 4.641 0 50 CJAA CC(C)c1ccc(/C=C/C(=O)N[C@H]2CCCC[C@H]2C)cc1 4036327 CBCACCJZHCLRGB-IPMNIRPFSA-N 285.431 4.518 0 50 CJAA O=Cc1c(-c2ccc3c(c2)CCCC3)[nH]c2ccccc12 12404978 JQBCYSFEOYJREH-UHFFFAOYSA-N 275.351 4.526 0 50 CJAA in-vitro CC[C@@H](Oc1ccccc1)c1nc(-c2ccc(C)cc2)no1 564288 KOKUGFWRKOGRSJ-MRXNPFEDSA-N 294.354 4.575 0 50 CJAA CC[C@@H](C)c1ccccc1OCCCNC1CCCC1 2845013 AWILWAIEQYZUEQ-OAHLLOKOSA-N 275.436 4.501 0 50 CJAA C[C@H]1CCC[C@@H](CCOCCOc2ccccc2Cl)C1 3461101 RDKTYWSTBAEILJ-GJZGRUSLSA-N 296.838 4.952 0 50 CJAA Cc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@H](c1cccc(Cl)c1)N2 35360425 QGNXKIRWSQZUJN-JCGIZDLHSA-N 299.801 4.893 0 50 CJAA CC(C)c1cccc(Oc2ncnc3ccsc23)c1 684619749 NFXRBPSOXSPSDR-UHFFFAOYSA-N 270.357 4.607 0 50 CJAA O[C@@H](c1ccccc1)[C@@H](Nc1ccccc1)c1ccccc1 1019520 YSXHSIGXGNGIRZ-PMACEKPBSA-N 289.378 4.573 0 50 CJAA Cc1cc(C(=O)O)ccc1-c1ccc(C(C)(C)C)cc1 65351391 WVKGRFBQUHRTHJ-UHFFFAOYSA-N 268.356 4.658 0 50 CJAA in-vitro O=C(Nc1cccc(Cl)c1)Nc1ccc(F)c(Cl)c1 182085 VJVQQJPAXDBTII-UHFFFAOYSA-N 299.132 4.777 0 50 CJAA O=C(Nc1ccc(Nc2ccccc2)cc1)C1CCCC1 475347 LCZWEOLKZDOQPS-UHFFFAOYSA-N 280.371 4.559 0 50 CJAA O=C(Nc1ccccc1F)c1ccccc1-c1ccccc1 618230 MOQHSXPKUIMOLO-UHFFFAOYSA-N 291.325 4.745 0 50 CJAA O[C@@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 1390481 GZQAUCBRPSENQB-BDJLRTHQSA-N 293.193 4.953 0 50 CJAA CC(=O)c1ccc(CCCCCc2ccccc2)cc1 1670091 BECSCIYRBUSPFU-UHFFFAOYSA-N 266.384 4.845 0 50 CJAA Cc1cc(C)cc(C(=O)c2ccc(Cl)c(Cl)c2)c1 4254425 RDVPVZVOVOIJLF-UHFFFAOYSA-N 279.166 4.841 0 50 CJAA CC(C)c1ccc(C(=O)Nc2cccc3ncccc23)cc1 556534 SFZJTAAWCCWDEJ-UHFFFAOYSA-N 290.366 4.611 0 50 CJAA Cc1cc(Cl)ccc1NC(=S)Nc1ccccc1F 618583 LYXRZQYWGHEZOJ-UHFFFAOYSA-N 294.782 4.596 0 50 CJAA Fc1ccc(Nc2nc(-c3cccs3)cs2)cc1 1421772 CHFFWFYYZCNMFP-UHFFFAOYSA-N 276.361 4.754 0 50 CJAA C[n+]1c(/C=C/c2ccccc2Cl)sc2ccccc21 4158946 LGXUCPIPLWTLIG-ZHACJKMWSA-N 286.807 4.550 0 50 CJAA CCCCNC(=O)c1ccccc1SCc1ccccc1 10333358 KKIIHFOKUNHBBJ-UHFFFAOYSA-N 299.439 4.509 0 50 CJAA C[P@@](=O)(Nc1ccc(Cl)cc1)Oc1ccccc1 100648602 KJRAEWGJEHHAEL-SFHVURJKSA-N 281.679 4.654 0 50 CJAA Clc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@H](c1ccccc1)N2 103520303 FNZXKBQNQHNXPH-RRQGHBQHSA-N 285.774 4.584 0 50 CJAA C[C@@]12CCCCC1=CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 253589855 AFGDPPHTYUQKOF-BQUOXIOCSA-N 272.432 4.908 0 50 CJAA CC(F)(F)c1ccc(C(=O)N2CCCCCCCC2)cc1 857528401 FFJHHXKUEHFNPQ-UHFFFAOYSA-N 295.373 4.595 0 50 CJAA CCc1ccc(NCCn2ccc3cc(Cl)ccc32)cc1 2325869464 OTKSEEGNZMWUBS-UHFFFAOYSA-N 298.817 4.969 0 50 CJAA CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1 1290 RGLYKWWBQGJZGM-ISLYRVAYSA-N 268.356 4.829 0 50 CJAA world CCCCc1ccc(NC(=O)CC2CCCCC2)cc1 2953405 BFZNIYUTLPDVRM-UHFFFAOYSA-N 273.420 4.938 0 50 CJAA CCN(C(=S)Nc1ccccc1)c1ccc(Cl)cc1 453318 MCWIVGNWPHRLQJ-UHFFFAOYSA-N 290.819 4.563 0 50 CJAA CCCc1ccc([C@H](C)NC(=O)c2ccc(C)s2)cc1 473294 KVGJMDLZLVMFRN-ZDUSSCGKSA-N 287.428 4.500 0 50 CJAA CC(C)(C)CC(C)(C)NC(=O)c1ccc(C(C)(C)C)cc1 614987 FCYMQHKHRZHXAD-UHFFFAOYSA-N 289.463 4.929 0 50 CJAA CCCCNCCCCCOc1ccccc1C(C)(C)C 2901745 NVASEPMANZKVEQ-UHFFFAOYSA-N 291.479 4.923 0 50 CJAA Cc1cc(C)cc(NC(=O)Nc2ccc(C)c(Cl)c2)c1 4542361 CEYVGMLASNTIEL-UHFFFAOYSA-N 288.778 4.909 0 50 CJAA CCN(CC)CC[C@@H](c1cccs1)[C@H]1C=CCC1 96027987 FWDFLWJIAWLDJV-LSDHHAIUSA-N 263.450 4.530 0 50 CJAA c1ccc(CCCO[C@H]2CCCc3ccccc32)cc1 170604756 BDARZZARVQQIGF-IBGZPJMESA-N 266.384 4.713 0 50 CJAA Nc1ccc(Oc2ccc(Cl)cc2)c(C(F)(F)F)c1 133867 LEIVFIRDFAJXDA-UHFFFAOYSA-N 287.668 4.733 0 50 CJAA in-vitro O=C(Nc1ccccc1-c1ccccc1)c1cccc(F)c1 3603782 DQNNBDQVHIONNT-UHFFFAOYSA-N 291.325 4.745 0 50 CJAA C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2F 118928690 VHTNEZALNNIBCQ-OPAYZWDASA-N 292.438 4.936 0 50 CJAA CC1=Nc2ccc(Cl)cc2/C1=C\C=C1C=CN(C)C=C1 334157105 NNUDGNVORDIARF-WCSRMQSCSA-N 282.774 4.729 0 50 CJAA CSc1ncnc2scc(-c3ccc(Cl)cc3)c12 132324 ZOOLKTAKFZDEPM-UHFFFAOYSA-N 292.816 4.734 0 50 CJAA CCCCN(C(=O)Nc1cccc(OC)c1)c1ccccc1 2165292 NVRNSCZODALBMZ-UHFFFAOYSA-N 298.386 4.534 0 50 CJAA CCCCCCC1OCC2(CO1)[C@@H](C)C=C(C)C[C@@H]2C 4025068 FSRWFTIZCGZULM-VYMRPNJYSA-N 280.452 4.938 0 50 CJAA biogenic CC(C)CCC[C@@H](C)NC(=O)Nc1ccc(Cl)cc1 5497674 UVFOLULLFLKCQD-GFCCVEGCSA-N 282.815 4.676 0 50 CJAA CCCCCC1CCC(c2n[nH]c(=S)n2CC)CC1 6782965 XNDQFGGFJPDKML-UHFFFAOYSA-N 281.469 4.815 0 50 CJAA C[C@@H](O)c1ccc2c(ccn2[Si](C)(C)C(C)(C)C)c1 575442741 QGLGBFPNWOYNGQ-GFCCVEGCSA-N 275.468 4.548 0 50 CJAA COc1ccc(-c2ccc3oc(C4CC4)nc3c2)cc1F 1239579732 YBLNKZKRLIAEAQ-UHFFFAOYSA-N 283.302 4.520 0 50 CJAA C[C@H](Nc1ccc2sncc2c1)c1ccccc1F 1875268826 AGBMUASUPKOLMT-JTQLQIEISA-N 272.348 4.609 0 50 CJAA Cc1ccccc1NC(=O)c1cccc(Cl)c1Cl 452181 ZNONJATYKGGFSV-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA Oc1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1 2037381 POEZOFHZEJTFHF-UHFFFAOYSA-N 280.367 4.864 0 50 CJAA in-vivo COc1ccc(-c2csc(Nc3ccc(C)cc3)n2)cc1 4623147 KUSZSJKYIJJGIU-UHFFFAOYSA-N 296.395 4.871 0 50 CJAA C[C@@H]1CCCN(Cc2cccc(Oc3ccccc3)c2)C1 4989027 VAWKTHGPQLDLLH-MRXNPFEDSA-N 281.399 4.711 0 50 CJAA c1ccc2sc(CSc3ccncc3)cc2c1 2325735060 OCZVBOJVVOHFCY-UHFFFAOYSA-N 257.383 4.589 0 50 CJAA Cc1nn(-c2ccccc2)c2nc3ccc(Cl)cc3cc12 193754 WYUZVFKBMXUNQL-UHFFFAOYSA-N 293.757 4.536 0 50 CJAA Cc1ccc(Oc2ccc(NC(=O)c3ccoc3)cc2)cc1 12274756 XUXJBAPYZBRVLK-UHFFFAOYSA-N 293.322 4.633 0 50 CJAA O=C(Nc1ccccc1)OCC1=CCCCCCC1 45070363 FCBINYUEGPWELT-UHFFFAOYSA-N 259.349 4.516 0 50 CJAA Fc1ccc(-c2nc(-c3ccccc3)cs2)cc1F 98071546 UDAFKLSNBBMCGX-UHFFFAOYSA-N 273.307 4.755 0 50 CJAA Cc1cc(C)cc(NC(=O)/C=C/c2ccccc2Cl)c1 64141 XIJGRBXHDXJPQR-BQYQJAHWSA-N 285.774 4.609 0 50 CJAA CC(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 132614 GEKQPJHLFWEGPX-UHFFFAOYSA-N 295.165 4.775 0 50 CJAA COc1ccccc1NC(=O)Oc1ccc(C(C)(C)C)cc1 398334 UCOHNGWFFWUGMW-UHFFFAOYSA-N 299.370 4.604 0 50 CJAA ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl 900779 RWNKSTSCBHKHTB-UHFFFAOYSA-N 260.762 4.757 0 50 CJAA biogenic,in-vitro CCCCCCC1OCC2(CO1)[C@H](C)C=C(C)C[C@H]2C 4025069 FSRWFTIZCGZULM-MRLCAUJQSA-N 280.452 4.938 0 50 CJAA biogenic CCN(CC)CCSC(c1ccccc1)c1ccccc1 95863883 NROCGGYTDWHUIY-UHFFFAOYSA-N 299.483 4.851 0 50 CJAA FC(F)Oc1cc(C(F)F)cc(Cl)c1Cl 263624999 VWZUWCHJNTXEQY-UHFFFAOYSA-N 263.017 4.532 0 50 CJAA CC(C)c1ccc(-c2[nH]c3ccccc3c2C=O)cc1 3675804 SRDBQIJYWXOUNE-UHFFFAOYSA-N 263.340 4.771 0 50 CJAA CC1(C)N=C(c2ccccc2)C(C)(C)N=C1c1ccccc1 71771445 CZDBYKZOPVIRCW-UHFFFAOYSA-N 290.410 4.536 0 50 CJAA CC1=CC[C@H]([C@@H]2OC[C@@H]3[C@H](C)[C@@H]2C(C)=C[C@H]3C)CC1 248117392 VTXVEGAHFHYVAS-JKOZEPOUSA-N 260.421 4.596 0 50 CJAA O[C@@H](c1ccc(-c2cccc3cnccc23)cc1)C1CCC1 2325755204 MQZSAKHYSQJHFT-HXUWFJFHSA-N 289.378 4.735 0 50 CJAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@H]2CCC[C@@]1(C)C(=O)O 2472941 RRVBBFUUFJASCL-YQVWRLOYSA-N 286.415 4.731 0 50 CJAA C[C@H]1CC[C@@H](C)c2[nH]c3ccc(Br)cc3c21 675075547 AAMIKUZHKRWNLQ-DTWKUNHWSA-N 278.193 4.931 0 50 CJAA CC(C)c1ccccc1NC(=O)CCC1CCCC1 476082 HJPFFZDULYGWBY-UHFFFAOYSA-N 259.393 4.719 0 50 CJAA CCOc1ccccc1Nc1cc(C)nc2ccccc12 256307 JQUGYHLOVSLMOO-UHFFFAOYSA-N 278.355 4.686 0 50 CJAA CCCSc1ccccc1C(=O)N1CCCC[C@H]1CC 6702766 AZQOKQFHEMJVDI-CQSZACIVSA-N 291.460 4.593 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)Nc2ccccc2)cc1 406731 GEGNPKHRHHRDBO-ZDUSSCGKSA-N 268.360 4.844 0 50 CJAA O=C(/C=C/c1cccc(Cl)c1)NC1CCCCCCC1 473614 RBAHJRZVDYJXBN-VAWYXSNFSA-N 291.822 4.582 0 50 CJAA Cc1ccccc1NC(=O)Nc1cccc2ccccc12 2832045 XVNVNRUGPYHNSW-UHFFFAOYSA-N 276.339 4.792 0 50 CJAA O=Cc1c(-c2ccc(Cl)cc2Cl)[nH]c2ccccc12 3675788 SIKIWMRYORRTEY-UHFFFAOYSA-N 290.149 4.954 0 50 CJAA Cc1cccc(-c2noc(C34CC5CC(CC(C5)C3)C4)n2)c1 4163202 SYENRPRULIDMOH-UHFFFAOYSA-N 294.398 4.513 0 50 CJAA Cc1cccc(C(=O)Nc2cccc(-c3ccccc3)c2)c1 5065694 FQSMMNFNQUTKHY-UHFFFAOYSA-N 287.362 4.914 0 50 CJAA Cc1ccc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)cc1 36620332 HQJAYIMAYPUKEI-QGZVFWFLSA-N 298.361 4.503 0 50 CJAA c1ccc2c(c1)[C@H]1C[C@H]2[C@@]23c4ccccc4[C@]12[C@H]1CC[C@H]3C1 253588645 MATXMGFDIWALFI-XYVBNJLKSA-N 284.402 4.890 0 50 CJAA CCN(C(=O)CC(C)(C)c1ccccc1)c1ccccc1F 498992632 WJYWVKZJRNDVEH-UHFFFAOYSA-N 299.389 4.547 0 50 CJAA c1ccc(Cc2cccc(CN[C@H]3CCCC34CC4)c2)cc1 2325842181 QJFVAIJWZWKOSR-FQEVSTJZSA-N 291.438 4.700 0 50 CJAA CCc1cccc(CC)c1NC(=O)O[C@@H]1CCCC[C@@H]1C 397380 BCLSAOYCPHZGQU-XJKSGUPXSA-N 289.419 4.939 0 50 CJAA Cc1ccc(-c2csc(Nc3ccc(O)cc3)n2)cc1 460395 KMCBWIWQRATTJD-UHFFFAOYSA-N 282.368 4.568 0 50 CJAA O=C(Nc1ccccc1)c1ccc(C2CCCCC2)cc1 2874585 OVVSFDVHJCYDBJ-UHFFFAOYSA-N 279.383 4.987 0 50 CJAA CCCCC1CCC(c2nc(-c3ccncc3)no2)CC1 3584715 OAVLEYPTWABFLF-UHFFFAOYSA-N 285.391 4.596 0 50 CJAA in-vitro C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC=CC[C@@]43C)[C@@H]1CCC2=O 3844076 ISJVDMWNISUFRJ-OMWFQVSUSA-N 272.432 4.764 0 50 CJAA c1ccc(CNc2ccc(NCc3ccccc3)cc2)cc1 4807306 TWWSZCBSGNBEKE-UHFFFAOYSA-N 288.394 4.911 0 50 CJAA FC(F)(F)C1=C(C(F)(F)F)[C@H]2C[C@H]1C1=C2[C@H]2CC[C@H]1C2 101080987 UDUVUUDAMMECBW-XAMCCFCMSA-N 294.238 4.784 0 50 CJAA c1ccc2c(c1)SCC[C@@H]2N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 250859612 RUHCFHDEVJSBMW-MOGLDNESSA-N 299.483 4.638 0 50 CJAA C[C@]12CCCC[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257346369 YWCJOFRPTFJZBC-WMJYKOSISA-N 276.464 4.780 0 50 CJAA O=C(Nc1cccc2ccccc12)c1cccc(Cl)c1 349087 BYFNQYKVOSWXND-UHFFFAOYSA-N 281.742 4.746 0 50 CJAA Cc1ccc(SCCC(=O)Nc2ccc(C)cc2C)cc1 470025 XUFVZXFEMBFIFA-UHFFFAOYSA-N 299.439 4.733 0 50 CJAA CCCCc1cc(=O)oc2cc3oc4c(c3cc12)CCCC4 2996628 HSRRMBBRTGMPGN-UHFFFAOYSA-N 296.366 4.761 0 50 CJAA biogenic Cc1cccc2c(-c3ccc(O)c(-c4ccno4)c3)c[nH]c12 67866992 UWQPDWOYAXSAMF-UHFFFAOYSA-N 290.322 4.504 0 50 CJAA O=C1CCCC=CCCC[C@H]1Sc1ccccc1 252642227 ZKBWYACTIRITFF-MRXNPFEDSA-N 260.402 4.627 0 50 CJAA Cc1cccc(Cl)c1NC(=O)Sc1ccc(O)cc1 397841 GREADCLEYGPBMZ-UHFFFAOYSA-N 293.775 4.678 0 50 CJAA CCCCC(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1 1903769 HSDBJNLLBDSYOH-UHFFFAOYSA-N 288.416 4.556 0 50 CJAA Oc1c(-c2cc(-c3ccccc3)[nH]n2)ccc2ccccc12 8892594 MJUPAMSRKDJYGS-UHFFFAOYSA-N 286.334 4.603 0 50 CJAA NC[C@H](CCCCCCOc1ccccc1)c1ccccc1 96027187 PBWRBABAVDNRNZ-IBGZPJMESA-N 297.442 4.758 0 50 CJAA Cc1ccccc1NC(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C 41994 XDAHFTHPRAJJAG-MFKMUULPSA-N 298.213 4.525 0 50 CJAA CC(C)(C)CC(=O)Nc1ccccc1-c1ccccc1 311532 VKPIKTNEVUJAAC-UHFFFAOYSA-N 267.372 4.728 0 50 CJAA CCc1cccc(NC(=O)Oc2ccc(SC)cc2)c1 397667 YTTKYZFOVFAVEQ-UHFFFAOYSA-N 287.384 4.582 0 50 CJAA Cc1cc(C)c(C)c(Oc2ccc(C(F)(F)F)cn2)c1 471252 PRMZUZUUANTUPZ-UHFFFAOYSA-N 281.277 4.818 0 50 CJAA Cc1ccc(-c2cc(C(=O)O)c3cc(Cl)ccc3n2)cc1 873978 JYXFXXNOTATROZ-UHFFFAOYSA-N 297.741 4.562 0 50 CJAA in-vitro Cc1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1 4868719 GMKXGRHXRPKNBE-UHFFFAOYSA-N 295.357 4.684 0 50 CJAA c1ccc(P2[C@@H]3CCCC[C@@H]3[C@H]3CCCC[C@H]32)cc1 605691265 QOLWHCLVGDUQQY-BRSBDYLESA-N 272.372 4.925 0 50 CJAA COc1cc(C)c(C(=S)Sc2ccccc2)cc1C 330109 NYOCNDUFOYYUCF-UHFFFAOYSA-N 288.437 4.780 0 50 CJAA Cc1sc(-c2ccncc2)nc1-c1c[nH]c2ccccc12 384357 VYYNQAZSEBAMJX-UHFFFAOYSA-N 291.379 4.662 0 50 CJAA CN[C@@H](C)C[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)[C@H]2c1ccccc1 100262199 HMQZDEVWTFIVEX-LOBZHTCKSA-N 283.459 4.595 0 50 CJAA COc1ccc(CSc2nc3ccccc3s2)cc1 276420 QHGNUMUYMCOSAI-UHFFFAOYSA-N 287.409 4.597 0 50 CJAA CC1=CC(C)(C)N=C(S)N1c1ccc2ccccc2c1 2478979 OIPTXZUUEKDUPJ-UHFFFAOYSA-N 282.412 4.628 0 50 CJAA O=C(c1cc(F)cc(F)c1)c1cc(Cl)cc(Cl)c1 4254412 LZLFRFWTFIIFOM-UHFFFAOYSA-N 287.092 4.503 0 50 CJAA Clc1ccc2[nH]c(SCc3ccccc3)nc2c1 4406897 XCNFPBJWQCGQNZ-UHFFFAOYSA-N 274.776 4.509 0 50 CJAA CC1=C(C)[C@]2(C)[C@]1(C)[C@@]1(C)N=NN(c3ccccc3)[C@@]12C 104279825 SASJXELBNDHQAJ-BRSBDYLESA-N 281.403 4.767 0 50 CJAA Clc1ccccc1-c1nnc(-c2ccccc2Cl)o1 212028 HJRVKBPHIYZIJK-UHFFFAOYSA-N 291.137 4.710 0 50 CJAA biogenic CCc1ccccc1NC(=O)Nc1ccc(C)c(C)c1 400255 PYCYEQGBWRSFFM-UHFFFAOYSA-N 268.360 4.510 0 50 CJAA O=C(O)c1cc(-c2cccs2)[o+]c(-c2cccs2)c1 405032 JBLAAPZVBFTWGQ-UHFFFAOYSA-O 289.357 4.716 0 50 CJAA CCCCOc1ccc(NC(=O)c2ccc(C)c(C)c2)cc1 1777883 HNZOLEWZWNKQRM-UHFFFAOYSA-N 297.398 4.735 0 50 CJAA CC(C)C[C@@H](C)[C@](O)(Cc1ccccc1)c1ccccc1 25666400 LFKRQIXEAYDRSH-YLJYHZDGSA-N 282.427 4.799 0 50 CJAA Oc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1F 65341213 GKMJSHZSALBUMI-UHFFFAOYSA-N 294.325 4.777 0 50 CJAA in-vitro O=C(c1ccc2ccccc2c1)c1coc2ccc(O)cc12 170622898 XAKGDPVDSSCRGQ-UHFFFAOYSA-N 288.302 4.523 0 50 CJAA COc1ccccc1Nc1cc(C)nc2c(C)c(C)ccc12 348408 UWEMABQMYHOLJA-UHFFFAOYSA-N 292.382 4.912 0 50 CJAA Cc1ccc(S[C@H](C)C(=O)Nc2cc(C)cc(C)c2)cc1 471171 MYINBDMCNKLKBD-OAHLLOKOSA-N 299.439 4.731 0 50 CJAA c1ccc(C2=NN(c3ccccc3)[C@H](c3ccco3)C2)cc1 3898806 SGKDQJSXKQUIEL-SFHVURJKSA-N 288.350 4.635 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC[C@H]2O 245240628 QUKZBUCPOSYYFO-NVTXSZTESA-N 276.464 4.780 0 50 CJAA O=C(/C=C/c1ccccc1)Nc1cc(Cl)ccc1Cl 242438 FTULSGDCBXSETD-RMKNXTFCSA-N 292.165 4.645 0 50 CJAA Cc1ccc2cccc(OCc3ccc(Cl)cc3)c2n1 471471 LMLSIPZDPBGAIK-UHFFFAOYSA-N 283.758 4.776 0 50 CJAA CCc1cccc(CC)c1NC(=O)c1ccccc1SC 2882897 PAAFTLNNEVLIOF-UHFFFAOYSA-N 299.439 4.786 0 50 CJAA CCN(C(=O)c1oc2cc(C)ccc2c1C)c1ccccc1 16391728 GPRKPPPZVAFVBY-UHFFFAOYSA-N 293.366 4.716 0 50 CJAA CCCc1nc(C)c(NC(=O)[C@H](C)[C@H](C)C(C)(C)C)s1 1585409827 RAWVSMHZBKXGQT-MNOVXSKESA-N 296.480 4.661 0 50 CJAA Cc1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1C 129445 JEMPAYOCZANGEC-UHFFFAOYSA-N 295.165 4.829 0 50 CJAA Cc1ccc(C)c(NC(=O)Oc2ccc(Cl)c(C)c2)c1 400235 YIJFSOBHOZUZDN-UHFFFAOYSA-N 289.762 4.876 0 50 CJAA C(CCN1CCCCC1)=C(c1ccccc1)c1ccccc1 1671515 CFSKADAKHQNVKO-UHFFFAOYSA-N 291.438 4.994 0 50 CJAA O=C1c2ccccc2C[C@@H](c2ccccc2)[C@H]1c1ccccc1 2173575 FBZAFVCWAFBBHR-LEWJYISDSA-N 298.385 4.993 0 50 CJAA CN[C@@H](C)C[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)[C@@H]2c1ccccc1 100262191 HMQZDEVWTFIVEX-JFVPRCSHSA-N 283.459 4.595 0 50 CJAA Cc1cccc(C(C)C)c1NC(=O)CCc1ccccc1 142429 DODJKPOXVZPTDS-UHFFFAOYSA-N 281.399 4.690 0 50 CJAA Cc1cc(Cl)ccc1NC(=O)O[C@@H]1CCCC[C@H]1C 395308 TWQFGOTXWMJUGY-QMTHXVAHSA-N 281.783 4.776 0 50 CJAA c1ccc(C2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1 1648392 UCCFUHZMGXEALP-PMACEKPBSA-N 298.389 4.519 0 50 CJAA FC(F)(Cl)c1ccc(C(F)(Cl)Cl)cc1 63146226 YNLAZLNVKVRNSQ-UHFFFAOYSA-N 263.473 4.532 0 50 CJAA in-vitro Cc1ccccc1-c1csc(NCc2ccccc2)n1 306700161 JCQZFZCVSHJVTB-UHFFFAOYSA-N 280.396 4.731 0 50 CJAA Cc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1 326691 AOPZCKMJHCBKTR-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA Cc1cccc(OCCOCC[C@@H]2CCC[C@@H](C)C2)c1C 3462080 CRRKXGWSKDYHLS-QAPCUYQASA-N 290.447 4.915 0 50 CJAA FC(F)(F)c1cnc(-c2cc3ccccc3[nH]2)c(Cl)c1 263639694 DTLWRCCYULRDOS-UHFFFAOYSA-N 296.679 4.902 0 50 CJAA c1ccc2[nH]c(SCCC3CCCCC3)nc2c1 99399 WFMFKUYAHAVLLD-UHFFFAOYSA-N 260.406 4.625 0 50 CJAA Cc1ccc(C(=O)Nc2cccc(Cl)c2)c(Cl)c1 458023 UESZWTWHQDUXPV-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA CC1=CC(C)(C)N(Cc2ccccc2)c2ccc(C=O)cc21 95618991 PLIKXGIAKMCMAO-UHFFFAOYSA-N 291.394 4.701 0 50 CJAA CCCNCc1ccc(-c2cccc(NC3CCC3)c2)cc1 1875356231 LNRWTIXFSHTFRH-UHFFFAOYSA-N 294.442 4.818 0 50 CJAA C[C@@H](CC(c1ccccc1)c1ccccc1)NC(C)(C)C 1481798 UISARWKNNNHPGI-INIZCTEOSA-N 281.443 4.985 0 50 CJAA world CC(C)(C)c1ccc(OCCCNCc2ccccc2)cc1 2822427 ZTLJFBUPZUQPQC-UHFFFAOYSA-N 297.442 4.543 0 50 CJAA CN(C(=O)Nc1cccc2ccccc12)c1ccccc1 396408 XYXNGOJZDLEWLR-UHFFFAOYSA-N 276.339 4.508 0 50 CJAA CCCCCCN1CCC(Cc2ccccc2)CC1 2171753 IXOFFYZVVFZVSW-UHFFFAOYSA-N 259.437 4.521 0 50 CJAA Clc1cnc2c3ccccc3c3ccccc3c2n1 88387847 FEYJCWNQZBKYKT-UHFFFAOYSA-N 264.715 4.590 0 50 CJAA C[C@H](O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 168737 JWZHTVMCIIZMBD-JTQLQIEISA-N 297.181 4.626 0 50 CJAA Cc1ccc(NC(=O)[C@H](C)SCc2ccccc2)c(C)c1 379716 MBLXKRGWUAVDAI-HNNXBMFYSA-N 299.439 4.564 0 50 CJAA CC[C@H](C)Oc1ccc(C(=O)Nc2c(C)cccc2C)cc1 10289414 SJHZMTLQTNVWBK-HNNXBMFYSA-N 297.398 4.733 0 50 CJAA CC(C)c1ccccc1N(C)Cc1cc(O)ccc1Cl 1559883999 HELCMLHFXBJNMN-UHFFFAOYSA-N 289.806 4.805 0 50 CJAA Cc1ccc(NC(=O)N[C@@H](C)c2c(C)cccc2C)cc1C 2325828419 GMEAUSCUIWXCEF-INIZCTEOSA-N 296.414 4.803 0 50 CJAA Cc1cccc(C(C)C)c1NC(=O)/C=C/c1ccc(F)cc1 476804 BPACSWQZLJKCGN-FMIVXFBMSA-N 297.373 4.909 0 50 CJAA CC(C)c1cccc(OCCCN(C)Cc2ccccc2)c1 2823239 VIOXUYBKWWBCHN-UHFFFAOYSA-N 297.442 4.711 0 50 CJAA CC1=N[C@H](c2ccccc2)[C@H](c2ccccc2)S1 4578818 YWBWCQBRPLTUBG-CVEARBPZSA-N 253.370 4.634 0 50 CJAA CC(C)CCC[C@@H](C)NC(=O)/C=C/c1ccccc1Cl 12382199 SXTCNRDWNCKAMA-GCZGRYASSA-N 293.838 4.684 0 50 CJAA CC[C@](C)(c1ccccc1)[C@@H]1CNc2ccccc21 22014158 ZARYWWBNZPSIGT-SJLPKXTDSA-N 251.373 4.564 0 50 CJAA CCCc1ccc(N[C@H](C)c2ccnc(Cl)c2)cc1 776803620 OMVHNVARBABOPB-GFCCVEGCSA-N 274.795 4.861 0 50 CJAA Cc1ccc(C(=O)Nc2c(C)cc(C)cc2Cl)cc1 145256 RCUPVNZFZHDBNV-UHFFFAOYSA-N 273.763 4.518 0 50 CJAA O=C(/C=C/c1cccc2ccccc12)Nc1ccc(F)cc1 357600 NPHZALMWVGEMPR-MDWZMJQESA-N 291.325 4.631 0 50 CJAA Cc1cc(Cl)ccc1NC(=O)Oc1ccc(Cl)cc1 397251 LAAADIGGXKUGIH-UHFFFAOYSA-N 296.153 4.913 0 50 CJAA O=C(NC1CCCCCC1)c1ccccc1-c1ccccc1 1130254 POYFCMNRCVMMRZ-UHFFFAOYSA-N 293.410 4.806 0 50 CJAA CC(C)(C)C(=O)c1cc2cc3ccccc3nc2s1 1404113 UEXHIJIAJKQHBZ-UHFFFAOYSA-N 269.369 4.678 0 50 CJAA Brc1ccc(-c2cc3ccccc3[nH]2)cc1 1519019 BWEPILBIWVZIPA-UHFFFAOYSA-N 272.145 4.597 0 50 CJAA in-vitro CC(C)(C)NCCCCOc1ccc(C(C)(C)C)cc1 2902605 QKWKYPXWCUKDPE-UHFFFAOYSA-N 277.452 4.531 0 50 CJAA CC1=NO[C@]2(C)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]2C1 4031184 ZMHRUUYCGRNDLK-TXCZRRACSA-N 263.425 4.784 0 50 CJAA C[C@@H](NC(=O)c1cc2ccccc2o1)c1ccc(Cl)cc1 7644653 UKRKIOBMWQHTMI-LLVKDONJSA-N 299.757 4.577 0 50 CJAA COc1cc(/C=C/c2ccc(Cl)cc2)cc(OC)c1 53296477 VPHHOTWBLKKBBT-ONEGZZNKSA-N 274.747 4.528 0 50 CJAA in-vitro C[C@H](C(=O)O)c1cccc2c(-c3ccccc3)cccc12 71771502 BPFUGVAQMRYDCU-ZDUSSCGKSA-N 276.335 4.695 0 50 CJAA CCOC(=O)c1cccc(Oc2ccc(C(C)(C)C)cc2)c1 4105353 FCZUJNAPUGCPMI-UHFFFAOYSA-N 298.382 4.953 0 50 CJAA O=C(Nc1ccc(Cl)cc1)Nc1cnc2ccccc2c1 4748203 SPJXUACINSZVRE-UHFFFAOYSA-N 297.745 4.532 0 50 CJAA FC(F)(F)c1cc(Cl)c2cnc(-c3ccccc3)n2c1 221535675 IKCNVSWYNPBZMV-UHFFFAOYSA-N 296.679 4.674 0 50 CJAA CCCCOc1ccc(C(F)(F)F)cc1Br 261493781 JBKCIRVUSLQIAO-UHFFFAOYSA-N 297.114 4.647 0 50 CJAA Cc1cccc(C)c1NC(=O)c1c(Cl)cccc1Cl 397986 LZPQHPCDGJEJKX-UHFFFAOYSA-N 294.181 4.863 0 50 CJAA CC(C)CCC[C@H](C)NC(=O)/C=C/c1ccccc1Cl 2992000 SXTCNRDWNCKAMA-GETOMWPZSA-N 293.838 4.684 0 50 CJAA Clc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1ccccc1)N2 114877355 CXOFUBJHHGOFDV-ZTFGCOKTSA-N 299.801 4.975 0 50 CJAA Cc1ccc(C(C)C)c(OC(=O)Nc2cccc(F)c2)c1 400299 NMLLLUWGVMNOCV-UHFFFAOYSA-N 287.334 4.868 0 50 CJAA Cc1ccc(C(=O)COc2ccc3ccccc3c2)cc1C 992667 XBMKTYXTGVSRKC-UHFFFAOYSA-N 290.362 4.718 0 50 CJAA C[C@H]1Cc2c([nH]c3c(Br)cccc23)[C@H](C)C1 675076481 OBAFIZYQCXWAOS-RKDXNWHRSA-N 278.193 4.616 0 50 CJAA Cc1ccc2[nH]c(SCc3ccccc3F)nc2c1C 188597 IPONDFAFGUJXGU-UHFFFAOYSA-N 286.375 4.611 0 50 CJAA C[C@@H]1CCC[C@@H](C)N1C(=O)Nc1cccc2ccccc12 399667 WCZFJJHHNGICDQ-ZIAGYGMSSA-N 282.387 4.635 0 50 CJAA Cc1cccc(N(C)C(=O)Nc2cccc3ccccc23)c1 71772805 NQCVRQYUROMCIN-UHFFFAOYSA-N 290.366 4.817 0 50 CJAA Cc1ccc(C)c(NC(=O)/C=C/c2ccccc2Cl)c1 64129 PXPBGJQXAQZXAA-MDZDMXLPSA-N 285.774 4.609 0 50 CJAA Cc1cccc(C)c1NC(=O)Nc1ccccc1Cl 398187 STZSWQYLWSCTBP-UHFFFAOYSA-N 274.751 4.601 0 50 CJAA CCO[C@@H](/C=C(\C)CCC=C(C)C)C/C(C)=C\C(=O)O 4976352 SYHZIWQDPDTBGP-KJMOSUECSA-N 280.408 4.505 0 50 CJAA c1cc(-c2ccc3cc(-c4ccncc4)ccc3c2)ccn1 203805118 LJFCQYVWDOGEPV-UHFFFAOYSA-N 282.346 4.964 0 50 CJAA Oc1cc(F)c(Cl)cc1-c1cccc(C(F)(F)F)c1 236568486 ASVQQAVMAACKFG-UHFFFAOYSA-N 290.643 4.871 0 50 CJAA c1ccc([C@@H](CCNCc2ccsc2)c2ccco2)cc1 1506416145 IMJFHCJJTNYCJJ-QGZVFWFLSA-N 297.423 4.653 0 50 CJAA Cc1cc(Nc2ccc(F)cc2)c2cccc(C)c2n1 4056166 ZLMLGGRHEBCYAP-UHFFFAOYSA-N 266.319 4.734 0 50 CJAA COc1ccc(/C=C/c2ccc(Br)cc2)cc1 5720386 OMOIPOCKMRWDEC-NSCUHMNNSA-N 289.172 4.628 0 50 CJAA ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl 1699874 VUNCWTMEJYMOOR-UHFFFAOYSA-N 272.773 4.552 0 50 CJAA in-vitro O[C@@H](c1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1 4290113 ORTUOKHMNDXTIE-ZDUSSCGKSA-N 287.573 4.729 0 50 CJAA Fc1c(Cl)cc(Cl)c(Br)c1Cl 65356388 KXMZBDHGCZEUDT-UHFFFAOYSA-N 278.335 4.548 0 50 CJAA CC(=O)c1c(C)oc2ccc(OCc3ccccc3)cc12 431778 FCROKKATVXFIHH-UHFFFAOYSA-N 280.323 4.523 0 50 CJAA in-vitro CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12 1530977 OZGNYLLQHRPOBR-DHZHZOJOSA-N 287.406 4.985 0 50 CJAA fda Cc1oc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1 11667563 UFXSCROLKGEUIR-UHFFFAOYSA-N 295.313 4.646 0 50 CJAA C[C@@H]1CCC[C@@H](C)N1CCNc1cccc2ccccc12 71771287 GTGYTXLFDPHOCE-HZPDHXFCSA-N 282.431 4.515 0 50 CJAA CCCc1cc(-c2nc(-c3ccccc3)cs2)ccn1 438835 YDCHGQNVVRRQLA-UHFFFAOYSA-N 280.396 4.825 0 50 CJAA Clc1ccc(SCc2nc3ccccc3[nH]2)cc1 1400647 AWQHGKQDMXEODE-UHFFFAOYSA-N 274.776 4.509 0 50 CJAA COc1ccc2c(c1)NC(C)(C)c1ssc(=S)c1-2 2196991 UJMHFRJIWAETOS-UHFFFAOYSA-N 295.454 4.875 0 50 CJAA O=C(CCCc1ccccc1)Nc1cccc2c1CCCC2 5872103 VHMCWNCNASQJOM-UHFFFAOYSA-N 293.410 4.527 0 50 CJAA Clc1ccc(-c2cnn([C@H]3CCCCO3)c2)c(Cl)c1 534632368 IKLQEBZROZRJAL-CQSZACIVSA-N 297.185 4.556 0 50 CJAA C[C@@H](c1cccc(-c2nccc3ccccc23)c1)N(C)C 65381519 WSGHZBLQKXQUCR-AWEZNQCLSA-N 276.383 4.524 0 50 CJAA CC(C)(C)c1ccc(C(=O)Nc2cccc(Cl)c2)cc1 12486 AUBMBUUVZCJOEJ-UHFFFAOYSA-N 287.790 4.890 0 50 CJAA Cc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1C 75789 QKQQRAJZRIFXEH-UHFFFAOYSA-N 294.181 4.863 0 50 CJAA O=C(CCc1ccccc1)Nc1cccc(Cl)c1Cl 443412 DOWQTIRZAPUFHE-UHFFFAOYSA-N 294.181 4.565 0 50 CJAA C1=C(c2ccccc2)NN(c2ccccc2)[C@H]1c1ccccc1 4016834 FBNAYEYTRHHEOB-OAQYLSRUSA-N 298.389 4.794 0 50 CJAA CC1=CC(C)(C)N(Cc2ccccc2)c2ccccc21 1234505 NRTFNXZCLXJPHL-UHFFFAOYSA-N 263.384 4.889 0 50 CJAA CCN(CC)CC[C@H](c1cccs1)[C@@H]1C=CCC1 96027990 FWDFLWJIAWLDJV-CABCVRRESA-N 263.450 4.530 0 50 CJAA Cc1cc(NCc2cc3ccccc3[nH]2)c2ccccc2n1 301118160 VHFLEVOIGMZARP-UHFFFAOYSA-N 287.366 4.637 0 50 CJAA Cc1cc(OC(=O)Nc2ccccc2C)ccc1Cl 399660 LVJXUJBQTIQBJB-UHFFFAOYSA-N 275.735 4.568 0 50 CJAA Cc1csc(Sc2ccnc3cc(Cl)ccc23)n1 400076 ZQQAFVPFADLMCS-UHFFFAOYSA-N 292.816 4.804 0 50 CJAA O=Cc1cn(Cc2cccc3ccccc23)c2ccccc12 1215680 IJIPHJOFFJPRLX-UHFFFAOYSA-N 285.346 4.655 0 50 CJAA in-vitro Cc1ccc(C(C)C)c(OCCCN2CCC[C@@H](C)C2)c1 3000939 XYZHVPDNJGYOKL-QGZVFWFLSA-N 289.463 4.619 0 50 CJAA C[C@H](Nc1cccc(OC2CCCC2)c1)c1ccccn1 179611569 OFTHHPGJNSCKGK-AWEZNQCLSA-N 282.387 4.576 0 50 CJAA C[C@@H](CCN1CCCC[C@H]1c1cccnc1)c1ccccc1 244893066 YUWXDQSNYTUSNB-PXNSSMCTSA-N 294.442 4.802 0 50 CJAA CSc1ccc(CSCC[Si](C)(C)C)cc1 725244777 BDZXLMGAZYMZKG-UHFFFAOYSA-N 270.539 4.980 0 50 CJAA O=C(Nc1cccc(Cl)c1)c1scc2c1CCCC2 54256 MBASWUACIQRWCE-UHFFFAOYSA-N 291.803 4.533 0 50 CJAA CC[C@@H](C(=O)N(CC)c1ccccc1C)c1ccccc1 449990 DZGZYNGAUZLOIG-QGZVFWFLSA-N 281.399 4.542 0 50 CJAA Cc1scc(C(=O)N2CCCCCC2)c1-c1ccccc1 1055414 DJPXLNUOGYAYOY-UHFFFAOYSA-N 299.439 4.740 0 50 CJAA c1ccc2c(OCCCCCCN3CCCC3)cccc2c1 2885576 OUTBLYHNIBUPHA-UHFFFAOYSA-N 297.442 4.875 0 50 CJAA O=C(Nc1ccccc1F)c1cccc2c(Cl)cccc12 4841855 ZCHLDCVWHUDFEZ-UHFFFAOYSA-N 299.732 4.885 0 50 CJAA Cc1ccc(/C=N\Nc2ccnc3cc(Cl)ccc23)cc1 32601780 QZPXCMCTAPGHLO-JAIQZWGSSA-N 295.773 4.643 0 50 CJAA Nc1ccc(-c2ccc3ccccc3n2)c2ccccc12 186871 XHTKHZMYVARZSL-UHFFFAOYSA-N 270.335 4.637 0 50 CJAA CC(C)SC(=O)Nc1ccc(Cl)cc1Cl 396719 GHZINNOVORHKJR-UHFFFAOYSA-N 264.177 4.667 0 50 CJAA CCN(CC)CCOc1c(C(C)C)cccc1C(C)C 433539 JZQVECAOVPAQPA-UHFFFAOYSA-N 277.452 4.654 0 50 CJAA CC(C)c1ccc(OCCCCN2CCCCCC2)cc1 2839475 UBQNWUGSODUVIF-UHFFFAOYSA-N 289.463 4.845 0 50 CJAA Cc1ccccc1NC(=O)c1cc(-c2ccccc2)oc1C 16607422 HQIVYGHQYYXZKI-UHFFFAOYSA-N 291.350 4.816 0 50 CJAA Cc1cc(Oc2cc(Cl)ccc2CO)ccc1Cl 161582013 RKEZTYUIXIFMEI-UHFFFAOYSA-N 283.154 4.586 0 50 CJAA CC[C@H](C)C[C@H](C)NC(=O)c1ccc(CC(C)(C)C)cc1 1875327370 WSNQLGTXFVFUBY-GJZGRUSLSA-N 289.463 4.830 0 50 CJAA Cn1c2c(c3cc(C4CCCCC4)ccc31)CCCC2=O 97291 CZGITVUYPOAWIN-UHFFFAOYSA-N 281.399 4.745 0 50 CJAA biogenic CC(=O)CCc1oc2ccc(C)cc2c1-c1ccc(C)o1 305473 LGWUYFGPDZNWRD-UHFFFAOYSA-N 282.339 4.831 0 50 CJAA biogenic Clc1ccc(-c2csc(N3CCCCCC3)n2)cc1 310356 LRYRDTQKQZRNSE-UHFFFAOYSA-N 292.835 4.844 0 50 CJAA c1ccc2c(c1)N[C@H](CC1CCCCC1)[C@H]1CCCO[C@@H]21 601008682 LAZJMSLYINVMJG-QRQLOZEOSA-N 285.431 4.919 0 50 CJAA O=C(O)c1c(-c2ccc(Cl)cc2)coc1C1CCCC1 725246656 RXJRERRZHZTCCV-UHFFFAOYSA-N 290.746 4.956 0 50 CJAA Cc1cc(C)c(NC(=O)Nc2ccccc2Cl)c(C)c1 398839 PYJQCDWXEJTSSU-UHFFFAOYSA-N 288.778 4.909 0 50 CJAA Clc1ccc(N2C=Nc3ccc(Cl)cc3C2)cc1 1568729 NODSXLGPQFDNLA-UHFFFAOYSA-N 277.154 4.673 0 50 CJAA CC[C@H](C)NCCCCOc1cccc(Cl)c1Cl 2823059 YNKALMDDBOGPSY-NSHDSACASA-N 290.234 4.541 0 50 CJAA CCCCCc1ccc(NC(=O)Cc2ccccc2)cc1 5712474 HXQFIERUBIVNNG-UHFFFAOYSA-N 281.399 4.601 0 50 CJAA CC(=O)c1ccc(Nc2ccnc3c(Cl)cccc23)cc1 16890798 MQZWDKKYCMPQAE-UHFFFAOYSA-N 296.757 4.834 0 50 CJAA O=C(CCNc1ccc2ccccc2c1)c1ccccc1 402150 LWPZBNGSOXQTAZ-UHFFFAOYSA-N 275.351 4.525 0 50 CJAA CCCCc1ccc(NC(=O)Nc2ccccc2)cc1 19924490 JBXUFTMXLQDDEQ-UHFFFAOYSA-N 268.360 4.673 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@H]2O 257357923 QUKZBUCPOSYYFO-XMFPSASZSA-N 276.464 4.780 0 50 CJAA Cc1cc(O)c(Cl)cc1-c1cnc2ccccc2c1 1772708292 AERJRYLPVBMANN-UHFFFAOYSA-N 269.731 4.569 0 50 CJAA Cc1[nH]c2ccccc2c1NC(=O)CC1(C)CCCCC1 1875320480 RDNZHAMJYQCLAT-UHFFFAOYSA-N 284.403 4.775 0 50 CJAA CCc1ccc(NC(=O)CCSc2ccc(C)cc2)cc1 471106 GXBOVSNFBXGRNL-UHFFFAOYSA-N 299.439 4.678 0 50 CJAA Clc1ccc(CSCc2nc3ccccc3[nH]2)cc1 559864 BXOOPPAYAHTSCA-UHFFFAOYSA-N 288.803 4.650 0 50 CJAA CC(C)c1ccc(NC(=S)Nc2ccccc2)cc1 2701952 UEBLEAXBWFSOLO-UHFFFAOYSA-N 270.401 4.619 0 50 CJAA CCCCNCCCCOc1cc(Cl)ccc1Cl 2931275 QXEWFQJJPMLVNJ-UHFFFAOYSA-N 290.234 4.542 0 50 CJAA C=CC(=O)O[C@@H]1CCC[C@H]([C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C1 245189347 ZFPQUNUXAJOJHO-IPXJXJKCSA-N 290.447 4.737 0 50 CJAA Cc1occc1C(=O)Nc1ccccc1Oc1ccccc1 2773848 RLRQRWSVJNFTDG-UHFFFAOYSA-N 293.322 4.633 0 50 CJAA CCc1ccc(-c2nnc(-c3ccccc3Cl)o2)cc1 296035 NYKRZSZKSOYNLD-UHFFFAOYSA-N 284.746 4.619 0 50 CJAA CC[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)c1ccccc1 453886 KMDLWZQKWPLBTQ-CYBMUJFWSA-N 291.753 4.611 0 50 CJAA c1ccc2[nH]c(CSCCC3CCCCC3)nc2c1 2845678 GMVZFSMJNRYGPJ-UHFFFAOYSA-N 274.433 4.767 0 50 CJAA CCCc1ccc(OC(=O)[C@H]2CC[C@H](CC)CC2)cc1 245189281 LFXKFSDNOXENFP-KOMQPUFPSA-N 274.404 4.761 0 50 CJAA CC[C@H](C)Cn1c(COc2ccccc2)nc2ccccc21 616172 ZREAJUKZFXEFSE-HNNXBMFYSA-N 294.398 4.661 0 50 CJAA Cc1cc(Br)cc(C)c1OCc1ccccc1 38537250 GSOXNZBHMRVUDF-UHFFFAOYSA-N 291.188 4.645 0 50 CJAA in-vitro CC1(C)CN(Cc2ccc(Cl)c(Cl)c2)CC1(C)C 96026602 XWNQVFDKWNDBCV-UHFFFAOYSA-N 286.246 4.861 0 50 CJAA CC[C@H](NC(=O)c1ccc(Cl)cc1)c1ccc(C)cc1 370900 YNQYDAAHMZPLSY-INIZCTEOSA-N 287.790 4.530 0 50 CJAA c1ccc(COc2cccc(OCc3ccccc3)c2)cc1 1207350 RESHZVQZWMQUMB-UHFFFAOYSA-N 290.362 4.845 0 50 CJAA in-vitro O=C(c1ccccc1)N(C1CCCCC1)C1CCCCC1 1653246 QJUBWCXHSCFIHV-UHFFFAOYSA-N 285.431 4.794 0 50 CJAA CC1CCN(CCCCOc2cccc(C(C)C)c2)CC1 2956417 IEPIDJNRTPBMBR-UHFFFAOYSA-N 289.463 4.701 0 50 CJAA CCc1cccc(CC)c1NC(=O)CCc1cccc(F)c1 4541926 YPFHRAKZGOUACP-UHFFFAOYSA-N 299.389 4.522 0 50 CJAA Cc1ccc([C@H]2CCCN2C(=O)C2=CCCCCC2)s1 153996875 PYBNUSSAZDQEES-OAHLLOKOSA-N 289.444 4.611 0 50 CJAA O=C(Nc1ccc(Cl)cc1)c1scc2c1CCCC2 92803 DNHOEDXZPFKPNC-UHFFFAOYSA-N 291.803 4.533 0 50 CJAA Cc1ccc(Cl)cc1NC(=O)c1cc2ccccc2o1 308612 TWGLFFBHMCQPJU-UHFFFAOYSA-N 285.730 4.647 0 50 CJAA C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 3053903 QUKZBUCPOSYYFO-JUKXBMAYSA-N 276.464 4.780 0 50 CJAA CC1=C(C)C2(C)C(C)=C(C)C1(C)N2c1ccccc1 71785415 WGVVDBGAYHAFJQ-UHFFFAOYSA-N 253.389 4.710 0 50 CJAA C=CC(=O)O[C@@H]1CCC[C@@H]([C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C1 169677385 ZFPQUNUXAJOJHO-NTODXPRQSA-N 290.447 4.737 0 50 CJAA CC(=O)c1c(Cl)c(Cl)cc(Cl)c1Cl 2173329 WZBOYUFSFSTZHS-UHFFFAOYSA-N 257.931 4.503 0 50 CJAA CCc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1 4140772 PPCRMTAABFXSNI-ZRDIBKRKSA-N 275.351 4.673 0 50 CJAA FC(F)(F)c1cc(Cl)c(Cl)c(Br)c1 63339611 IDNWCAFYCYUXAR-UHFFFAOYSA-N 293.897 4.775 0 50 CJAA c1ccc([C@H]2CCN([C@H]3CCCc4ccccc43)C2)cc1 239667413 BPVNAUFRHXKHOH-ICSRJNTNSA-N 277.411 4.554 0 50 CJAA Cc1ccc(NC(=O)c2oc3ccccc3c2C)c(C)c1 459073 BWHWXTHGPOSVBY-UHFFFAOYSA-N 279.339 4.610 0 50 CJAA CC[C@H](Oc1ccccc1)c1nc(-c2ccc(C)cc2)no1 564286 KOKUGFWRKOGRSJ-INIZCTEOSA-N 294.354 4.575 0 50 CJAA O=C(CCNc1ccc(F)cc1)c1ccc2ccccc2c1 2521058 BSOWPBCBIGFFSJ-UHFFFAOYSA-N 293.341 4.664 0 50 CJAA CCCCc1ccc(NC(=O)/C=C/c2ccc(C)o2)cc1 2742943 TYHJDLQBLNMNDA-OUKQBFOZSA-N 283.371 4.583 0 50 CJAA C[C@@H](NCc1ccccc1OC1CCCC1)c1ccccc1 2886555 QHUGSTKYAFIEFY-MRXNPFEDSA-N 295.426 4.859 0 50 CJAA Cc1cc(OCCCN2CCC(C)CC2)ccc1C(C)C 3003655 MZXAABDIUKYPSY-UHFFFAOYSA-N 289.463 4.619 0 50 CJAA c1ccc2[nH]c(-c3ccc4[nH]c5ccccc5c4c3)nc2c1 1857526011 RYYPHUDKYFFEBN-UHFFFAOYSA-N 283.334 4.864 0 50 CJAA Cc1cc(C)c2c(-c3ccccc3)nn(-c3ccccc3)c2n1 108834 DVJQKZYSSYADSQ-UHFFFAOYSA-N 299.377 4.704 0 50 CJAA biogenic CC(C)(C)c1cc(C2CCCCC2)cc(C=O)c1O 155463 WAXALNJIWXZXGK-UHFFFAOYSA-N 260.377 4.550 0 50 CJAA S=c1[nH]c2cc(Cl)ccc2n1C1CCCCC1 5687870 ZKDIDPFUQPFOQJ-UHFFFAOYSA-N 266.797 4.857 0 50 CJAA Cc1ccc(-c2nc3c(C)cccc3c(C(=O)O)c2C)cc1 6277337 UVCGUUPBIALSIL-UHFFFAOYSA-N 291.350 4.525 0 50 CJAA CC[C@@H](C)Oc1cccc(C(=O)Nc2c(C)cccc2C)c1 10473667 ZOUSEMJHQJDTQB-OAHLLOKOSA-N 297.398 4.733 0 50 CJAA CSc1ccc(NC(=O)Nc2cccc(C)c2C)cc1 399723 KBPUITLWDMQJHI-UHFFFAOYSA-N 286.400 4.669 0 50 CJAA Cc1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1 1697117 LFKMVWXKXUDOPI-UHFFFAOYSA-N 294.276 4.658 0 50 CJAA CSc1ccc2nc(N3CCCCCC3)cc(C)c2c1 4477525 FWRNQCTVOGQEHX-UHFFFAOYSA-N 286.444 4.646 0 50 CJAA CCc1cccc2c(C(C)=O)cn(Cc3ccccc3F)c12 4757591 HDNFMJCHDUSFPD-UHFFFAOYSA-N 295.357 4.594 0 50 CJAA CC[C@H]1CCCCN1Cc1nc(-c2ccccc2C)oc1C 12473443 SQECJRKEOAANAF-INIZCTEOSA-N 298.430 4.723 0 50 CJAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@@H](C)[Si](C)(C)C 216336959 LJXHXWOSWZDKLL-TUVASFSCSA-N 284.516 4.719 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](F)CC[C@@]43C)[C@H]1CCC2=O 254714590 XSBKZRQOPNVGLF-AHWGMODPSA-N 292.438 4.936 0 50 CJAA O=C(NC1CCCCC1)Oc1ccc(-c2ccccc2)cc1 398653 ZJOXCKDWDMWPSY-UHFFFAOYSA-N 295.382 4.775 0 50 CJAA CCCCC(=O)[C@H](CCC)Sc1ccoc1C 1850294 PEYZZTQOVLTVHN-AWEZNQCLSA-N 254.395 4.608 0 50 CJAA endogenous,in-man COc1ccc(/C=C/C=C/C=C/c2ccccc2)cc1 2568347 WSZUPMMXEJRMRA-SVRHENQESA-N 262.352 4.978 0 50 CJAA COc1cccc2cc([C@H](C)NC3CCCCCC3)oc12 20000583 JMCFVVYIQNIKMV-ZDUSSCGKSA-N 287.403 4.815 0 50 CJAA Cc1c2c(nc3ccc(C(C)(C)C)cc13)O[C@@H](C)CC2 98042896 HGKGTNXPFXRVQB-NSHDSACASA-N 269.388 4.554 0 50 CJAA CC1=C(C)[C@]2(C)[C@]1(C)[C@]1(C)N=NN(c3ccccc3)[C@@]12C 253591591 SASJXELBNDHQAJ-ZJPYXAASSA-N 281.403 4.767 0 50 CJAA Nc1ccccc1-c1nc(-c2ccccc2)nc2ccccc12 291495 YSTRHURQSYIWAA-UHFFFAOYSA-N 297.361 4.546 0 50 CJAA Cc1cccc(C)c1NC(=O)c1ccc2ccccc2c1 455237 VWBLPCYYXMUWKG-UHFFFAOYSA-N 275.351 4.709 0 50 CJAA Cc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1cccs1)N2 35360410 HMSVJRMMRGMPKQ-CSMYWGQOSA-N 285.412 4.691 0 50 CJAA C[P@](=O)(Nc1cccc(F)c1)Oc1ccc(Cl)cc1 203274 LJFQZZIULHKNEI-LJQANCHMSA-N 299.669 4.793 0 50 CJAA Clc1cccc(C[n+]2csc3cc(Cl)ccc32)c1 404901 UWLWMLGBCATFGP-UHFFFAOYSA-N 295.214 4.544 0 50 CJAA Cc1ccc(OCCn2cnc3ccccc32)c(C(C)C)c1 2479229 UBKJYPKJHSHQRG-UHFFFAOYSA-N 294.398 4.547 0 50 CJAA COc1ccc(-c2ccccc2)cc1NCc1ccco1 4981250 AWQREGMUTPTSDO-UHFFFAOYSA-N 279.339 4.567 0 50 CJAA Cc1ccc(-c2nnc(SCc3ccccc3C)o2)cc1 8590918 KRIWZFCWFWDOJN-UHFFFAOYSA-N 296.395 4.646 0 50 CJAA COc1cccc(C(=O)c2ccc(-c3ccccc3)cc2)c1 22781987 YFKPNQBRKCNHMZ-UHFFFAOYSA-N 288.346 4.593 0 50 CJAA COc1cccc(-c2ccc(OCc3ccccc3)cc2)c1 74937795 ZCFMRUNUYUUWGS-UHFFFAOYSA-N 290.362 4.941 0 50 CJAA Cc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)c(C)c1 63966 VGKMDYJDKRIDBS-UXBLZVDNSA-N 285.774 4.609 0 50 CJAA Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1C 249912 XVOLVPJEOJFLPG-UHFFFAOYSA-N 274.751 4.601 0 50 CJAA O=C(CCC1CCCC1)Nc1ccc(Cl)cc1Cl 376534 BCXLDWMCWQIFQR-UHFFFAOYSA-N 286.202 4.902 0 50 CJAA S=C(NCCC1=CCCCC1)Nc1ccc(Cl)cc1 610428 ZPOQLUHUYWLSRA-UHFFFAOYSA-N 294.851 4.517 0 50 CJAA Cc1sc(-c2cccs2)nc1-c1ccccc1 3330117 GJCUAOPBECGQBG-UHFFFAOYSA-N 257.383 4.847 0 50 CJAA C[Si](C)(C)P([Si](C)(C)C)[Si](C)(C)C 169743139 OUMZKMRZMVDEOF-UHFFFAOYSA-N 250.547 4.973 0 50 CJAA O=C(O)c1cc(-c2ccc3ccccc3c2)nc2ccccc12 44904 LLMCWSJMTWWINZ-UHFFFAOYSA-N 299.329 4.753 0 50 CJAA in-vitro Clc1ccc(-c2csc3ncnc(Cl)c23)cc1 97804 QDMQHIKVIOWCGY-UHFFFAOYSA-N 281.167 4.665 0 50 CJAA COc1ccc(NC(=O)Nc2cc(C(C)C)ccc2C)cc1 398816 TVTZRZBDADKXGO-UHFFFAOYSA-N 298.386 4.771 0 50 CJAA CCOc1cccc(C(=O)Nc2ccc([C@@H](C)CC)cc2)c1 451184 XKNMLRYLROERPA-AWEZNQCLSA-N 297.398 4.851 0 50 CJAA CCCc1ccc(NC(=O)CSc2ccc(C)cc2)cc1 253414530 RKTBGDWNWQKDHW-UHFFFAOYSA-N 299.439 4.678 0 50 CJAA CC(C)(C)c1cccc(-c2cccc(C=O)c2F)c1 725269235 HDUJDMXPNKXBJK-UHFFFAOYSA-N 256.320 4.603 0 50 CJAA O=C(Oc1ccc(C2CCCCC2)cc1)c1ccco1 259699 WCKSMLZHIXRFSG-UHFFFAOYSA-N 270.328 4.547 0 50 CJAA Cc1ccc(Cl)cc1NC(=O)CCC1CCCCC1 311469 AUKJYBCJUQFSIM-UHFFFAOYSA-N 279.811 4.947 0 50 CJAA CC[C@@H](C(=O)Nc1cccc2ccccc12)c1ccccc1 994024 XGLKDTZOFGUYCU-QGZVFWFLSA-N 289.378 4.972 0 50 CJAA CC(C)(C)c1ccccc1OC(=O)Nc1ccc(F)cc1 399811 GOJGNCUUVGLKOW-UHFFFAOYSA-N 287.334 4.734 0 50 CJAA Cc1ccc(Cl)cc1NC(=O)CCC1CCCC1 441663 BXJBQVFCWPJYIE-UHFFFAOYSA-N 265.784 4.557 0 50 CJAA Cc1cc2ncn(CCC3CCCCC3)c2cc1C 572719 PIXQBMLAEZJATJ-UHFFFAOYSA-N 256.393 4.624 0 50 CJAA Fc1cccc(Cl)c1COc1cccc2cccnc12 616067 JZYDRDQEUFBKGK-UHFFFAOYSA-N 287.721 4.606 0 50 CJAA CC(C)c1ccc(C(=O)c2ccc(Cl)cc2)cc1 4242580 SRABXVTYMMCJGW-UHFFFAOYSA-N 258.748 4.694 0 50 CJAA C[C@H](Cc1ccc(C(C)(C)C)cc1)CN1CCCCC1 6036811 MGNFYQILYYYUBS-MRXNPFEDSA-N 273.464 4.649 0 50 CJAA biogenic,world CC1(O)C[C@@]23CCCCCCCCCC[C@]2(CC(=O)C3)C1 45071310 LTHSNHCVEITGPQ-OALUTQOASA-N 292.463 4.782 0 50 CJAA CCCCSc1ccc(C(=O)c2ccccc2)cc1 71769126 KTYVIGGEMDINJN-UHFFFAOYSA-N 270.397 4.810 0 50 CJAA C[C@@](O)(C1CCCCC1)[C@H](c1ccccc1)c1ccccn1 71771391 ZICGYUHQFGBSNU-WOJBJXKFSA-N 295.426 4.545 0 50 CJAA O=C(Nc1ccccc1-c1ccccc1)C1CCCCC1 409017 NFIWGOASRVMEQY-UHFFFAOYSA-N 279.383 4.872 0 50 CJAA CC(=O)c1cc2c(cc1C)C(C)(C)[C@@H](C)[C@@H]2C(C)C 1843520 IMRYETFJNLKUHK-SJCJKPOMSA-N 258.405 4.865 0 50 CJAA in-vitro CC(C)(C)c1ccc2[nH]c(C(C)(C)C)c(C=O)c2c1 3675549 XCYUDFPDMGDXTF-UHFFFAOYSA-N 257.377 4.575 0 50 CJAA Cc1ccc(Cn2c(CC(C)(C)C)nc3ccccc32)cc1 1115136 FMBVCBFNOSZSMB-UHFFFAOYSA-N 292.426 4.982 0 50 CJAA CC(C)c1cc2c(c(Cl)c1Cl)OC(C)(C)C2 4100687 VUTLZKNSQVSMEV-UHFFFAOYSA-N 259.176 4.830 0 50 CJAA Cc1cc(N2CCCC[C@H]2C)nc2cc(Cl)ccc12 16667598 ZQHLFLNEKYHYAR-GFCCVEGCSA-N 274.795 4.575 0 50 CJAA O=C1[C@H]2CC[C@H]1c1c(Cl)c(Cl)c(Cl)c(Cl)c12 101049909 VSDAZBOFWIRVOF-IMJSIDKUSA-N 295.980 4.844 0 50 CJAA O=C(O)CCCCCCCCCCCC[C@@H]1CC[C@H]2O[C@H]12 101362736 MBUAHSTXXJLPOJ-JFIYKMOQSA-N 296.451 4.930 0 50 CJAA Cc1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3OCCC[C@H]23)cc1 103520291 ODHXHSFZYHLEKU-LSTHTHJFSA-N 293.410 4.938 0 50 CJAA CC(C)N(C(C)C)P1OCc2cc(Cl)ccc2O1 224240975 ZJPWJYRCWIYHMH-UHFFFAOYSA-N 287.727 4.595 0 50 CJAA in-vitro CCc1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1 2521032 WEQSKGVQKRPOPD-UHFFFAOYSA-N 287.790 4.587 0 50 CJAA Cc1ccc(OCCCCN2CCCC2)c(C(C)(C)C)c1 2933449 FYDOVGAROPATMB-UHFFFAOYSA-N 289.463 4.547 0 50 CJAA CCCCCc1ccc(OC(=O)c2ccc(OC)cc2)cc1 5821138 UISXVYOLBGBYCV-UHFFFAOYSA-N 298.382 4.647 0 50 CJAA O=C(Cc1ccccc1)c1ccc(-c2ccccc2)cc1 1233073 FNOSNNPSTLUBPC-UHFFFAOYSA-N 272.347 4.779 0 50 CJAA biogenic CC(C)Oc1ccc(O)cc1-c1cc(C(F)F)ccc1F 2325827775 QFEPPXREFMOGBL-UHFFFAOYSA-N 296.288 4.923 0 50 CJAA Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl 1655 SBDNJUWAMKYJOX-UHFFFAOYSA-N 296.153 4.744 0 50 CJAA biogenic,fda O=C(Nc1ccc(F)cc1)Nc1cc(Cl)ccc1Cl 394232 OOTFBLPFKYIHCI-UHFFFAOYSA-N 299.132 4.777 0 50 CJAA O=C(Nc1ccccc1)Nc1ccccc1-c1ccccc1 409018 IACBBFNHQOQMEY-UHFFFAOYSA-N 288.350 4.998 0 50 CJAA CC(C)c1ccc(NC(=O)N2[C@@H](C)CCC[C@H]2C)cc1 409635 BJEKIDFMUHMCGK-OKILXGFUSA-N 274.408 4.605 0 50 CJAA Fc1ccc(-c2csc(Nc3ccccc3F)n2)cc1 1123736 MBHUSBLSUFPJCC-UHFFFAOYSA-N 288.322 4.832 0 50 CJAA CC1(C)[C@H]2N=NC(c3ccccc3)(c3ccccc3)[C@]21C 23549833 VDZFSXNLXBCBBE-SJLPKXTDSA-N 276.383 4.811 0 50 CJAA C[C@@H](N[C@@H](c1ccccc1)C1CCCC1)c1cccc(O)c1 442781418 IRZKREYONDNDEU-QRWLVFNGSA-N 295.426 4.974 0 50 CJAA Cc1ccc(Cl)cc1NC(=O)O[C@H]1CCCC[C@@H]1C 395402 PQWFVQUFPPFWCQ-FZMZJTMJSA-N 281.783 4.776 0 50 CJAA Cc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)c(Cl)c1 458331 GJFRKRAYUMVBLS-UHFFFAOYSA-N 294.181 4.863 0 50 CJAA CC(C)c1ccc(/C=C/C(=O)N[C@H]2CCCC[C@@H]2C)cc1 4036328 CBCACCJZHCLRGB-ODJZJVKTSA-N 285.431 4.518 0 50 CJAA Cc1ccc(N2c3ccc(C=O)cc3[C@@H]3CCC[C@@H]32)cc1 201793298 ZOZFBOVFKXAQIK-WMZOPIPTSA-N 277.367 4.595 0 50 CJAA Cc1ccc(NC2=Nc3cccc4cccc2c34)cc1 1240386 ARZGSTIEWMCUMU-UHFFFAOYSA-N 258.324 4.652 0 50 CJAA O=C(/C=C/c1ccccc1)Nc1c(Cl)cccc1Cl 60261 NFSXMJBBJBVWBD-MDZDMXLPSA-N 292.165 4.645 0 50 CJAA c1ccc2c(Nc3nc4c(s3)CCCC4)cccc2c1 286130 FDAKNCSBKMVZJD-UHFFFAOYSA-N 280.396 4.919 0 50 CJAA aggregator Cc1ccc(NC(=O)N2CCC[C@H]2c2ccc(C)cc2)cc1 36620499 RGDXRLWXEYBBDE-SFHVURJKSA-N 294.398 4.672 0 50 CJAA CC1=C(C)[C@@]2(C)c3cc(C)c(C)cc3[C@@]1(C)C(=O)C2(C)C 100815448 NALGFJYQWBTDPW-PMACEKPBSA-N 282.427 4.778 0 50 CJAA Cc1ccc(C)c(NC(=O)Oc2ccc(Cl)cc2)c1 397236 FUWLXCHNTYAGMS-UHFFFAOYSA-N 275.735 4.568 0 50 CJAA Cc1ccc(F)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1 2995683 RFFZNSYMLXFKLB-UHFFFAOYSA-N 285.362 4.684 0 50 CJAA CCc1cc2c(cc1COC)C(C)(C)CCC2(C)C 3075541 RGKGGXIXFICQEV-UHFFFAOYSA-N 260.421 4.744 0 50 CJAA CCCCn1c(-c2csc(C(C)C)c2)n[nH]c1=S 5898025 IDSUMIJKLQKIDV-UHFFFAOYSA-N 281.450 4.593 0 50 CJAA CNCC[C@@H](Oc1ccc2ccccc2c1)c1cccs1 86032395 HNYYXWMFLVMBCN-QGZVFWFLSA-N 297.423 4.631 0 50 CJAA c1ccc([C@]23[C@@H]4CC[C@@H]2[C@H]2CC[C@@H]4[C@]23c2ccccc2)cc1 253588625 KTOWSWYNZBSDNI-JOLMYRCBSA-N 286.418 4.942 0 50 CJAA C[C@@H]1CCCc2c1[nH]c1c(Br)ccc(F)c21 675076966 VDERNZCJFSSIRT-SSDOTTSWSA-N 282.156 4.509 0 50 CJAA CC(C)CCC1CCN(Cc2cc3ccccc3[nH]2)CC1 1474354439 RWTLEFKCOBIDMO-UHFFFAOYSA-N 284.447 4.816 0 50 CJAA O=C(CCC1CCCCC1)Nc1ccc(F)c(Cl)c1 311002 GRGSNKMOKQKJRP-UHFFFAOYSA-N 283.774 4.778 0 50 CJAA c1csc(-c2cc(N3CCCC3)c3ccccc3n2)c1 406439 GWZVTVZKWNUPTJ-UHFFFAOYSA-N 280.396 4.564 0 50 CJAA Cc1ccc(-c2cc(C(=O)O)c3ccc(C)c(C)c3n2)cc1 875152 SVNVBZSLEPTROS-UHFFFAOYSA-N 291.350 4.525 0 50 CJAA Cc1cc(C)c(OCCCCCN2CCCCC2)c(C)c1 2903370 QCTLASQTAJLLME-UHFFFAOYSA-N 289.463 4.647 0 50 CJAA CCc1ccc([C@H](C)NC(=S)Nc2cccc(C)c2)cc1 6943462 MGPQPSFRGUHACM-AWEZNQCLSA-N 298.455 4.605 0 50 CJAA Cc1ccc(OCCCCCSC(C)C)cc1 16512537 ZKXFVNLMWQXUMF-UHFFFAOYSA-N 252.423 4.686 0 50 CJAA CCC[C@H](N[C@@H](C)c1ccccc1)c1ccc2c(c1)OCO2 213675308 RJYXCZSDKCUTGD-YOEHRIQHSA-N 297.398 4.607 0 50 CJAA CCCCCOc1ccc(/C=C/Br)cc1 685964055 SAPCDKQWKBXLRN-MDZDMXLPSA-N 269.182 4.621 0 50 CJAA Clc1ccc(Cl)c(-c2nc(-c3cccs3)no2)c1 4760947 OVCWKYPBLGHJCE-UHFFFAOYSA-N 297.166 4.772 0 50 CJAA CCCCOCP(=O)(OCCCC)OCCCC 4948670 MMNAVMGHIINXPO-UHFFFAOYSA-N 280.345 4.587 0 50 CJAA O=C(c1ccccc1)c1cccc(-c2ccccc2)c1 19087699 KOVXIYLMAMPQLP-UHFFFAOYSA-N 258.320 4.585 0 50 CJAA Cc1ccc(NC(=O)N2CCC[C@H]2c2cccc(C)c2)cc1 36620756 LJXJXXFBPRVYOG-SFHVURJKSA-N 294.398 4.672 0 50 CJAA C=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12 253499744 MYVNEGIKJOXOIB-NIMBFUQJSA-N 282.427 4.851 0 50 CJAA biogenic Cc1ccc(-c2cn(-c3ccccc3C)c(=S)[nH]2)cc1 424383 OAVXVNANSRVCMG-UHFFFAOYSA-N 280.396 4.819 0 50 CJAA Cc1cc(Cl)ccc1NC(=O)CCC1CCCCC1 311073 YKYWOPVJOPUOGE-UHFFFAOYSA-N 279.811 4.947 0 50 CJAA COc1ccccc1Nc1nc2cc(C)ccc2cc1C 435027 ORJNTYZQHUADME-UHFFFAOYSA-N 278.355 4.604 0 50 CJAA Cc1ccc(OCCCN2CCCCC2)c(C(C)(C)C)c1 2495247 COCMPROUMAFQEJ-UHFFFAOYSA-N 289.463 4.547 0 50 CJAA C[C@H](NC(=O)c1cc2ccccc2o1)c1ccc(Cl)cc1 7644651 UKRKIOBMWQHTMI-NSHDSACASA-N 299.757 4.577 0 50 CJAA COc1ccc(CNc2ccccc2F)c2ccccc12 23282455 UMAQRTLIJGJMOD-UHFFFAOYSA-N 281.330 4.600 0 50 CJAA CCOP(=O)(Cc1ccc(C(C)C)nc1CC)OCC 1776004343 PEKAYNDZEGVFRV-UHFFFAOYSA-N 299.351 4.534 0 50 CJAA Cc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(Cl)c2)o1 475743 GCJJNFMROHMTEH-FNORWQNLSA-N 296.153 4.547 0 50 CJAA Cc1ccc(N[C@H]2C[C@H](C)Nc3cc(C)ccc32)cc1 499581 YDFKIUGLLHVTSO-KSSFIOAISA-N 266.388 4.661 0 50 CJAA Cc1ccc(C(C)C)c(OCCN(C)Cc2ccccc2)c1 4845238 LELCFPICDGUURL-UHFFFAOYSA-N 297.442 4.629 0 50 CJAA Clc1cncnc1Oc1ccc(-c2ccccc2)cc1 302737122 ZZLOFXYWVPPYNW-UHFFFAOYSA-N 282.730 4.589 0 50 CJAA Clc1ccccc1OCc1cc(-c2ccccc2)on1 302749198 DIXOSZVGZYARIF-UHFFFAOYSA-N 285.730 4.574 0 50 CJAA CC(=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1 142985 ZBDBEXYSYTYQJP-UHFFFAOYSA-N 281.138 4.988 0 50 CJAA in-vitro C[C@@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1 1019807 SFRDIOSZMHLSFP-KRWDZBQOSA-N 288.390 4.726 0 50 CJAA Cc1cc(OCCCN2CCC[C@@H](C)C2)ccc1C(C)C 2822931 VCBKPUOPKGASCQ-MRXNPFEDSA-N 289.463 4.619 0 50 CJAA c1ccc(-c2ccc(CN3CCCCCC3)cc2)cc1 4990307 UGQIXCRWRGJFNM-UHFFFAOYSA-N 265.400 4.730 0 50 CJAA Cc1cc(C)cc(NC(=O)c2ccc(C)cc2Cl)c1 457871 LJGHWJMZGTZRLD-UHFFFAOYSA-N 273.763 4.518 0 50 CJAA CC[n+]1c(/C=C/c2ccc(Cl)cc2)ccc2ccccc21 4793015 GSRKAEWQWQHVFQ-UKTHLTGXSA-N 294.805 4.971 0 50 CJAA CCC[C@H]1CC[C@H](COc2ccc(OC)c(F)c2F)CC1 263618792 VPEMEZFAMQJFFP-JOCQHMNTSA-N 298.373 4.959 0 50 CJAA Cc1c(-c2ccccc2)nc2ccc(Cl)cc2c1C(=O)O 874178 CDZCTMBUDWLODM-UHFFFAOYSA-N 297.741 4.562 0 50 CJAA O=C1c2ccccc2N[C@@H](c2ccccc2)[C@H]1c1ccccc1 1147751 KXQDJZGMGDBCCA-UXHICEINSA-N 299.373 4.820 0 50 CJAA Cc1ccc([C@H](C)NC(=O)Nc2ccccc2Cl)cc1 6699773 LKUDGNBKFVIQAR-LBPRGKRZSA-N 288.778 4.531 0 50 CJAA C[C@@H](NC(=O)c1sc2ccccc2c1Cl)C(C)(C)C 12381107 UOIWAUPJGXDBFG-SECBINFHSA-N 295.835 4.719 0 50 CJAA Cc1nc2cc(-c3cccc4cccnc34)ccc2s1 1240894889 QFZFBPMHUYZWLS-UHFFFAOYSA-N 276.364 4.820 0 50 CJAA Cc1ccccc1NC(=O)[C@@H]1[C@H](C=C(Cl)Cl)C1(C)C 41996 XDAHFTHPRAJJAG-GWCFXTLKSA-N 298.213 4.525 0 50 CJAA O=c1ccc2cc3c(-c4ccc(Cl)cc4)coc3cc2o1 95140 VVQPUNSGQZVPCX-UHFFFAOYSA-N 296.709 4.860 0 50 CJAA biogenic O=C(CCC1CCCCC1)Nc1ccc(Cl)cc1 312302 NSARJRIGRPTADY-UHFFFAOYSA-N 265.784 4.639 0 50 CJAA Cc1cc(OC(=O)c2ccco2)c(C(C)C)cc1Cl 368737 XZTVLZBAADCFBU-UHFFFAOYSA-N 278.735 4.584 0 50 CJAA CCCCNCCCOc1ccc(Cl)cc1C(C)(C)C 3003213 BMEGGSSXFQAJQT-UHFFFAOYSA-N 297.870 4.796 0 50 CJAA CC(=O)c1ccc(-c2ccc([C@H](C)N3CCCC3)cc2)s1 534672357 KYLSNZNVELEIBS-ZDUSSCGKSA-N 299.439 4.775 0 50 CJAA Cc1cc(Cl)ccc1NC(=O)c1ccccc1Cl 272438 NBUOHKOSEKAHFW-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA CNCc1ccccc1Sc1cccc2ccccc12 346644 OHDXDNUPVVYWOV-UHFFFAOYSA-N 279.408 4.710 0 50 CJAA CC(C)Cc1nc2ccccc2n1Cc1cccc(Cl)c1 615624 NASVFYZJIYSVOA-UHFFFAOYSA-N 298.817 4.937 0 50 CJAA CC(=O)c1cccc(-c2ccc3cccc(Cl)c3n2)c1 97637874 JCXCRLQBEOTWBC-UHFFFAOYSA-N 281.742 4.758 0 50 CJAA Cc1cccc(Cl)c1NC(=O)Oc1ccc(Cl)cc1 396778 NGBGVNGYRYPTCQ-UHFFFAOYSA-N 296.153 4.913 0 50 CJAA CC(=O)c1ccc(Nc2nc(-c3ccccc3)cs2)cc1 612631 NGIWEDVRTXSWDF-UHFFFAOYSA-N 294.379 4.756 0 50 CJAA Cc1c(Cl)cccc1NCc1ccc2cnccc2c1 235732224 AAGXENOEKORMEB-UHFFFAOYSA-N 282.774 4.809 0 50 CJAA Cc1cc(SCc2ccccc2)nc(-c2ccccc2)n1 1875288268 VDVXPXGHBOMGHR-UHFFFAOYSA-N 292.407 4.744 0 50 CJAA CCCCOc1ccc(C(=O)Nc2c(C)cccc2C)cc1 2972606 IZGUHMCMZMVPMX-UHFFFAOYSA-N 297.398 4.735 0 50 CJAA O=C(O)CCCCCCCCCCCC[C@@H]1CC[C@@H]2O[C@@H]21 71771069 MBUAHSTXXJLPOJ-SOLBZPMBSA-N 296.451 4.930 0 50 CJAA C=CC(=O)O[C@@H]1CCC[C@@H]([C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C1 245189346 ZFPQUNUXAJOJHO-GMKVZWAMSA-N 290.447 4.737 0 50 CJAA Cc1ccc(NC(=O)N[C@H](C)c2c(C)cccc2C)cc1C 2325828420 GMEAUSCUIWXCEF-MRXNPFEDSA-N 296.414 4.803 0 50 CJAA COc1ccc2c(c1)c1c(n2Cc2ccccc2)CCCC1 973229 HSLQLJZTDTVTDL-UHFFFAOYSA-N 291.394 4.577 0 50 CJAA O=C(OC(c1ccccc1)c1ccccc1)c1ccccc1 1719615 ZNRTVHASLDGVBC-UHFFFAOYSA-N 288.346 4.633 0 50 CJAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@H]2[C@H](O)C[C@@]2(C)CCC[C@H]12 5276521 HYJCKUZQHKRNIK-ZBDIRKKZSA-N 276.464 4.780 0 50 CJAA CCCCC[C@H](O)/C=C/C=C\C/C=C\CCCCC(=O)O 8860470 HNBLUNXZQNJFRB-KYLWABQHSA-N 294.435 4.631 0 50 CJAA in-vitro C(=C(/c1ccccc1)N1CCCCC1)\c1ccccc1 44125556 DTGNHQQWMBBUMN-MNDPQUGUSA-N 263.384 4.671 0 50 CJAA CC(=O)c1c(C)nc2cc(C)ccc2c1-c1ccccc1 253432336 JTBQUAASPBEBRB-UHFFFAOYSA-N 275.351 4.721 0 50 CJAA Cc1ccc(C)c(NC(=O)Nc2ccc(Cl)cc2)c1 66055 OWXQMJVBFMJSIG-UHFFFAOYSA-N 274.751 4.601 0 50 CJAA COc1ccc(Nc2cc(C)nc3ccc(C)cc23)cc1 77005 DBSZUKKHWWCDKR-UHFFFAOYSA-N 278.355 4.604 0 50 CJAA CC[C@@H](C)c1ccc(NC(=O)c2ccccc2C)cc1 311486 BXSXCDMKIYVWAZ-CYBMUJFWSA-N 267.372 4.761 0 50 CJAA Cc1ccc(Nc2ncc(-c3cccs3)s2)cc1 406594 KRYJNUBMILHDSI-UHFFFAOYSA-N 272.398 4.924 0 50 CJAA Cn1c(-c2ccc(-c3ccccc3)o2)nc2ccccc21 452417 GWQDXUVRSCMUCZ-UHFFFAOYSA-N 274.323 4.500 0 50 CJAA CC(C)c1cc(CN2CCCCC2)cc(C(C)C)c1O 5043123 YTCNIHRRWXUGJG-UHFFFAOYSA-N 275.436 4.625 0 50 CJAA CCOc1ccc(NCc2ccc(C(C)C)cc2)cc1 361311 RMAQIOQGFGYOMT-UHFFFAOYSA-N 269.388 4.821 0 50 CJAA Clc1ccc(Nc2nccc3ccccc23)cc1 5572540 LOUODRRTSLTGES-UHFFFAOYSA-N 254.720 4.632 0 50 CJAA Cc1ccc2c(-c3ncnc4scc(C)c34)cccc2n1 32537392 NMOQPVFQFSMXBM-UHFFFAOYSA-N 291.379 4.523 0 50 CJAA C[C@]12CCC[C@@H]1[C@@H]1[C@H](O)C[C@H]3CCCC[C@@]3(C)[C@@H]1CC2 257345709 GUCUXPJTVXMEKL-YOLPFRQPSA-N 276.464 4.780 0 50 CJAA Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1C 347233 XFCOOKFYDJINLY-UHFFFAOYSA-N 294.181 4.863 0 50 CJAA C[C@H]1C[C@H](NC(=O)CCC2CCCCC2)CC(C)(C)C1 2772339 PPRONIMDIFAHRQ-HOCLYGCPSA-N 279.468 4.678 0 50 CJAA Cc1ccc(/C=C/c2ccc(Br)cc2)cc1 71787019 CTMYIJULQXZVJH-VOTSOKGWSA-N 273.173 4.928 0 50 CJAA in-vitro C[C@H]1CC[C@H](C)c2c1[nH]c1ccc(Br)cc21 675075548 AAMIKUZHKRWNLQ-IUCAKERBSA-N 278.193 4.931 0 50 CJAA CC(C)OC(=O)Nc1cc(Cl)c(Cl)cc1Cl 395322 KBPISZYZLAIVBF-UHFFFAOYSA-N 282.554 4.604 0 50 CJAA CCCc1occ(-c2ccc(C(F)(F)F)cc2)c1C(=O)O 725245667 DUXVHFKIXMZQTI-UHFFFAOYSA-N 298.260 4.616 0 50 CJAA Nc1cc(Cl)cc(-c2cccc(C(F)(F)F)c2)c1 1848367953 VRAYDFYJFQTXKQ-UHFFFAOYSA-N 271.669 4.608 0 50 CJAA O=C1O/C(=C\c2ccc(Cl)cc2Cl)c2ccccc21 1393402 XWYTUWSFVINSSY-AUWJEWJLSA-N 291.133 4.662 0 50 CJAA Clc1ccccc1-c1nnc(-c2cc3ccccc3o2)o1 11692892 ULXSANYXKVAGQE-UHFFFAOYSA-N 296.713 4.803 0 50 CJAA CCc1cccc(CC)c1-c1cc(Cl)nc(Cl)n1 86033127 ADQYXTNNXFOEBY-UHFFFAOYSA-N 281.186 4.575 0 50 CJAA Cc1cccc(C(C)C)c1NC(=O)c1cccc(F)c1 474558 IQFKEJMXGPLAJB-UHFFFAOYSA-N 271.335 4.510 0 50 CJAA O=[N+]([O-])/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 475334 FSMFODSUZBJHRZ-AATRIKPKSA-N 284.098 4.501 0 50 CJAA CC(C)Cn1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S 608923 LYWDZMWASMSUNC-UHFFFAOYSA-N 289.448 4.561 0 50 CJAA Cc1c(Cl)cccc1NC(=S)Nc1ccccc1F 618803 IXBMSFBKMUPLLX-UHFFFAOYSA-N 294.782 4.596 0 50 CJAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(CN)CCC[C@]21C 1871223 JVVXZOOGOGPDRZ-VAMGGRTRSA-N 285.475 4.779 0 50 CJAA biogenic Cc1ccccc1C(=O)Oc1ccc(C(C)(C)C)cc1 2390373 BQEVUXZKZGXPNE-UHFFFAOYSA-N 268.356 4.512 0 50 CJAA CCN(CC)c1ccc(Cc2c[nH]c3ccccc23)cc1 5311795 KHJMHGYEOLDHHT-UHFFFAOYSA-N 278.399 4.605 0 50 CJAA C=C[Si](C)(C)[Si](C)(C)[Si](C)(C)[Si](C)(C)C=C 169818923 NYTUZYKOPUZWMK-UHFFFAOYSA-N 286.716 4.506 0 50 CJAA C[C@H](CNC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1 1156701 NXYHIZYRJJVPNY-OAHLLOKOSA-N 295.426 4.518 0 50 CJAA CC(C)(C)C(=O)c1cnc(Nc2ccccc2Cl)s1 1399958 WSHGLWBVGCOIRE-UHFFFAOYSA-N 294.807 4.769 0 50 CJAA CCCCC(=O)c1ccc(-c2ccc(OC(C)=O)cc2)cc1 5501875 JECLJQHNGRMDFX-UHFFFAOYSA-N 296.366 4.652 0 50 CJAA Nc1ccccc1/C=C1/CCCc2cc3ccccc3nc21 22023039 UUCSDZABRRJRLS-VBKFSLOCSA-N 286.378 4.694 0 50 CJAA COc1ccc(CNC2CCC(c3ccccc3)CC2)cc1 23283411 NNZYHZRBWQGMJX-UHFFFAOYSA-N 295.426 4.511 0 50 CJAA CCCCP(=O)(CCCC)Cc1ccccc1O 3105896 JOGBDEQFWXDQTQ-UHFFFAOYSA-N 268.337 4.856 0 50 CJAA biogenic Cc1ccc2c(c1)CCCN2C(=O)Nc1cccc(C)c1C 6741277 HHUCGSWXAKGIHY-UHFFFAOYSA-N 294.398 4.597 0 50 CJAA CC[C@@](C)(c1ccccc1)[C@H]1CNc2ccccc21 22014175 ZARYWWBNZPSIGT-WMZOPIPTSA-N 251.373 4.564 0 50 CJAA FC(F)Oc1c(C(F)(F)F)ccc(Cl)c1Cl 263624523 RHIBIRVMNBYIMK-UHFFFAOYSA-N 281.007 4.614 0 50 CJAA C[C@H]1CC(=O)c2cc(-c3cc(F)cc4ccoc34)ccc21 1875339053 UWNNBSIYTYKLFN-JTQLQIEISA-N 280.298 4.929 0 50 CJAA Cc1ccc(C)c(NC(=O)[C@H](C)SCc2ccccc2)c1 379711 JPPBGVXUOJZPAN-HNNXBMFYSA-N 299.439 4.564 0 50 CJAA Cc1ccc(Cl)c(NC(=O)c2ccccc2Cl)c1 400191 AJWRDMGTDQAOLS-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA O=C(Nc1ccccc1C(F)(F)F)c1cccc(Cl)c1 437453 DKZLZABIBVKBRJ-UHFFFAOYSA-N 299.679 4.611 0 50 CJAA Cc1ccc(OCc2ccc(Cl)cc2Cl)c(C=O)c1 2873857 HGLWQBFIAHXUMA-UHFFFAOYSA-N 295.165 4.693 0 50 CJAA Cc1cccc(CSc2nc3cc(Cl)ccc3[nH]2)c1 4407038 MIIZGILJZSRYRK-UHFFFAOYSA-N 288.803 4.817 0 50 CJAA CC1=C(C)/C(=C2/C=C(c3[nH]cc(C)c3C)CCC2)N=C1 25726125 UOBVJCOKXZYVTL-VLGSPTGOSA-N 266.388 4.874 0 50 CJAA CC(C)c1ccccc1[C@@H](N)c1ccc(Cl)cc1 310834047 KWKNIHMLOPODDJ-INIZCTEOSA-N 259.780 4.512 0 50 CJAA O=C(O)c1ccccc1Cc1ccc(-c2ccccc2)cc1 2993560 UKPQBXOGKHHBMK-UHFFFAOYSA-N 288.346 4.643 0 50 CJAA Cc1cccc(-c2cc(C(=O)O)c3cc(C)cc(C)c3n2)c1 373600 JLKVATDVYPVUIT-UHFFFAOYSA-N 291.350 4.525 0 50 CJAA Cc1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1C 462308 QKIAVVUKQAHMSU-UHFFFAOYSA-N 287.790 4.642 0 50 CJAA aggregator Cc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1C 63973 WKPXKGMYDAIJNQ-UXBLZVDNSA-N 285.774 4.609 0 50 CJAA CC(C)c1ccc([C@@H]2CCC[C@@H](CC(=O)O)C2)cc1 395768 VUFRXPPRTZOMME-CZUORRHYSA-N 260.377 4.559 0 50 CJAA CCc1cccc(C)c1NC(=O)O[C@H]1CCCC[C@@H]1C 397996 DWDDOEWFYWQKHU-WFASDCNBSA-N 275.392 4.685 0 50 CJAA Cc1ccc(C[C@@H](C)CC(=O)Nc2cc(C)ccc2C)cc1 1193330 KEHMQXRCSYCUIV-MRXNPFEDSA-N 295.426 4.819 0 50 CJAA CC(C)=CCC[C@@H](C)CN1CCCC[C@@H]1c1cccnc1 22023255 QBOAEZHLCIKPNZ-IEBWSBKVSA-N 286.463 4.991 0 50 CJAA Fc1ccc(-c2nc3cccc4cccc([nH]2)c43)cc1 310678 HYYHTFCFCQVCSB-UHFFFAOYSA-N 262.287 4.522 0 50 CJAA Cc1cc(OCCCCNC(C)(C)C)cc(C)c1Cl 2932774 NYPKLEOHRMYJFT-UHFFFAOYSA-N 283.843 4.504 0 50 CJAA Cc1cccc(OCCOCC[C@@H]2CCC[C@@H](C)C2)c1 3003379 VHSYBFSFAXYKQL-WBVHZDCISA-N 276.420 4.607 0 50 CJAA Cc1ccc(N[C@H]2C[C@@H](C)Nc3cc(C)ccc32)cc1 499579 YDFKIUGLLHVTSO-KDOFPFPSSA-N 266.388 4.661 0 50 CJAA CCc1ccccc1Nc1nc2ccccc2n1C(C)C 513204 YKDDUTNHDBYTLW-UHFFFAOYSA-N 279.387 4.923 0 50 CJAA Clc1cccc2c(-c3cccc4ocnc34)cncc12 1875339706 UYKGLRUOTRCMJH-UHFFFAOYSA-N 280.714 4.696 0 50 CJAA Cc1ccc(C(C)C)cc1Oc1ccccc1C=O 3883993 SJHOEARKFOIYOT-UHFFFAOYSA-N 254.329 4.723 0 50 CJAA C[C@H](CC(c1ccccc1)c1ccccc1)N1CCCC1 96026504 OALRHBMGKXVTAC-QGZVFWFLSA-N 279.427 4.693 0 50 CJAA Cc1c(Cl)cccc1NC(=O)Sc1ccccc1O 400196 BFHUNWMHBVSCFV-UHFFFAOYSA-N 293.775 4.678 0 50 CJAA CCc1ccc(-c2csc(NCc3ccccc3)n2)cc1 469024 BUGYISVNPMBMIZ-UHFFFAOYSA-N 294.423 4.985 0 50 CJAA Cc1ccc(CSc2nc3ccccc3cc2C=O)cc1 1394784 YKUISWUAQBDQKG-UHFFFAOYSA-N 293.391 4.648 0 50 CJAA Cc1cc(C)c(NC(=O)c2ccccc2OC(C)C)c(C)c1 8722964 AKDXCRKQFNQHBE-UHFFFAOYSA-N 297.398 4.651 0 50 CJAA COc1cccc2c(=S)c(C/C=C(/C)Cl)c(C)[nH]c12 16676234 RDETVDDXKLRGJM-CLFYSBASSA-N 293.819 4.900 0 50 CJAA CC(C)COc1ccc2cc(Br)ccc2c1 70130677 ICQYHDZGHQBAKN-UHFFFAOYSA-N 279.177 4.637 0 50 CJAA FC(F)Oc1cc(Cl)c(C(F)(F)F)cc1Cl 263625181 XLWJVWWZFODNBO-UHFFFAOYSA-N 281.007 4.614 0 50 CJAA C[C@]1(OC(=O)Nc2ccccc2)C=CC=CCCCC1 1501067511 ZPKDBOJOTZIIPP-KRWDZBQOSA-N 271.360 4.680 0 50 CJAA CCC[C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 450145 DXIOZKOFKFIFNK-QMMMGPOBSA-N 293.716 4.734 0 50 CJAA Brc1ccc(-c2nc3ccccc3s2)cc1 3190931 FQIRBKKYMJKENC-UHFFFAOYSA-N 290.185 4.726 0 50 CJAA in-vitro CCCN(CCC)CCOc1cc(C)ccc1C(C)C 4906871 HALOVOCCSBRALM-UHFFFAOYSA-N 277.452 4.619 0 50 CJAA Cc1ccc(NC(=O)/C(Cl)=C/c2ccccc2)cc1C 54708 LYGABTPJDFCLOW-WJDWOHSUSA-N 285.774 4.522 0 50 CJAA O=C(Nc1ccc(F)c(Cl)c1)c1ccc2ccccc2c1 455306 FSSKKPATMYXFGD-UHFFFAOYSA-N 299.732 4.885 0 50 CJAA Cc1cc(N2CCCCCC2)nc2cc(Cl)ccc12 35337270 SPYJGTMBEXKIRC-UHFFFAOYSA-N 274.795 4.577 0 50 CJAA Cc1cc(Cl)ccc1NC(=O)O[C@@H]1CCCC[C@@H]1C 395310 TWQFGOTXWMJUGY-IINYFYTJSA-N 281.783 4.776 0 50 CJAA CCOP(=O)(Cc1ccc(C(C)C)cc1)OCC 44069293 IQDLJDZVTOWKTB-UHFFFAOYSA-N 270.309 4.576 0 50 CJAA in-vitro CCC(CC)CSCc1cc(OC(C)C)ccn1 1875332901 PXSZTUCIWGZNIM-UHFFFAOYSA-N 267.438 4.538 0 50 CJAA O=C(Nc1ccccc1-c1ccccc1)c1ccccc1 300689 GEHWGERCVXYQRY-UHFFFAOYSA-N 273.335 4.606 0 50 CJAA CC[C@@H]1CCCCN1CCCCOc1cccc(Cl)c1 3633602 MZDPHEFACOEMHC-MRXNPFEDSA-N 295.854 4.764 0 50 CJAA Cc1cccc(C)c1O[P@@](C)(=O)Nc1ccccc1 100293524 WEBYPUGHGYFGKP-LJQANCHMSA-N 275.288 4.617 0 50 CJAA C[C@]12N=N[C@](C)([C@@H]3c4ccccc4[C@H]31)[C@@H]1c3ccccc3[C@@H]12 253590115 CRIQNJGNFFEAIU-CPPNMTBBSA-N 286.378 4.745 0 50 CJAA Cc1ccc(S[C@@H](C)C(=O)Nc2c(C)cccc2C)cc1 469811 CTCWDQUVBBILFY-HNNXBMFYSA-N 299.439 4.731 0 50 CJAA CC(C)c1ccc(/C=C/C(=O)N[C@@H]2CCCC[C@@H]2C)cc1 1175175 CBCACCJZHCLRGB-QGEKBDLBSA-N 285.431 4.518 0 50 CJAA CCCCc1ccc(NC(=O)Nc2ccc(F)cc2)cc1 2172472 NTJYUYLKCHLUHG-UHFFFAOYSA-N 286.350 4.812 0 50 CJAA Clc1cccc(Cl)c1-c1nc(-c2ccccc2)no1 16267718 YDOYWHLTXOAODA-UHFFFAOYSA-N 291.137 4.710 0 50 CJAA c1ccc(CCc2nc3cccc4cccc([nH]2)c43)cc1 359233 DXOGBTBTOPQKMX-UHFFFAOYSA-N 272.351 4.501 0 50 CJAA O=c1oc(-c2ccc(-c3ccccc3)cc2)nc2ccccc12 395177 OALNQNXMFRJAEA-UHFFFAOYSA-N 299.329 4.522 0 50 CJAA CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1 1481990 QIHLUZAFSSMXHQ-UHFFFAOYSA-N 293.454 4.867 0 50 CJAA in-man Cc1cc(N2CCCCCCC2)nc2cc(Cl)ccc12 36252693 KWHRYDIOJUBQRP-UHFFFAOYSA-N 288.822 4.967 0 50 CJAA Cc1ccc2c(n1)CC2=C(c1ccccc1)c1ccccc1 45027746 WXYCKMCSESURBD-UHFFFAOYSA-N 283.374 4.905 0 50 CJAA c1coc(CNc2ccc3c(c2)ncn3C2CCCCC2)c1 13591253 IOECYCMTEUGPEK-UHFFFAOYSA-N 295.386 4.747 0 50 CJAA Cc1c(Br)cccc1-c1ccnc(C(F)F)c1 725273427 BCCOTZYCHJPTAJ-UHFFFAOYSA-N 298.130 4.757 0 50 CJAA Cc1ccc(N[C@@H](CC(=O)C2CC2)c2ccccc2)cc1 232006 QQMKGUNREXDNNN-SFHVURJKSA-N 279.383 4.517 0 50 CJAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1F 390441 ANGHKLIXBWDRRA-UHFFFAOYSA-N 299.132 4.777 0 50 CJAA Cc1cc(Nc2cccc(O)c2)c2cccc(Cl)c2n1 545340 VVGCQSBHLYNCFS-UHFFFAOYSA-N 284.746 4.646 0 50 CJAA Cc1ccc(OCCCCCCN2CCCCC2)c(C)c1 2880346 IHFRJLMYWIIVOJ-UHFFFAOYSA-N 289.463 4.729 0 50 CJAA CCN(CC)CCCCCOc1c(C)cc(Cl)cc1C 2903403 SCGWEGKZKFOHLH-UHFFFAOYSA-N 297.870 4.848 0 50 CJAA Cc1cc(C)c(OCCCCN2CCCCC2)c(Cl)c1 2931267 UBJWHQYCTUYSGT-UHFFFAOYSA-N 295.854 4.602 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@H]34)[C@H]1CCC2=O 257346267 WYRCRDCGMYGWKP-XDPVHMEUSA-N 260.421 4.598 0 50 CJAA Cc1ccc(C(=O)Nc2cccc(C)c2C)c(Cl)c1 458207 AIUSOBLLIWHXHX-UHFFFAOYSA-N 273.763 4.518 0 50 CJAA C[C@H](CC(c1ccccc1)c1ccccc1)NC(C)(C)C 1481797 UISARWKNNNHPGI-MRXNPFEDSA-N 281.443 4.985 0 50 CJAA world COc1ccccc1-c1ccc2cc(Cl)ccc2n1 32578233 WUNVYFUCBFIQTI-UHFFFAOYSA-N 269.731 4.564 0 50 CJAA CC1(C)[C@H]2N=NC(c3ccccc3)(c3ccccc3)[C@@]21C 100434531 VDZFSXNLXBCBBE-AEFFLSMTSA-N 276.383 4.811 0 50 CJAA Clc1ccc(OCc2ccccc2)cc1Br 261493989 NJJGUYPSCBNIOV-UHFFFAOYSA-N 297.579 4.682 0 50 CJAA Fc1cc(SCc2ccc3c[nH]nc3c2)ccc1Cl 1641259332 YFPZXJNKVHMDJP-UHFFFAOYSA-N 292.766 4.648 0 50 CJAA Cc1ccc(C(C)C)c2c1OC(=O)C[C@H]2c1ccccc1 608632 UURYWTQMAGCYLG-INIZCTEOSA-N 280.367 4.559 0 50 CJAA CC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1 2525752 OLPGMSBHVQSWJI-UHFFFAOYSA-N 264.246 4.575 0 50 CJAA CC1=Nc2ccc3cc(Br)ccc3c2C1(C)C 16697091 OJKFWXNRBKESAI-UHFFFAOYSA-N 288.188 4.986 0 50 CJAA CCCCN[C@@H](CCc1ccccc1)c1ccccc1 95831420 YMRKFCXFMWIJBK-IBGZPJMESA-N 267.416 4.750 0 50 CJAA C[C@]1(OC(=O)Nc2ccccc2)/C=C\C=C/CCCC1 101051659 ZPKDBOJOTZIIPP-GDJOZNQGSA-N 271.360 4.680 0 50 CJAA C[C@@H](N[C@@H]1c2ccccc2CCC1(C)C)c1cncc(F)c1 170067526 XVKDGAVLFNFFNN-FZKQIMNGSA-N 298.405 4.585 0 50 CJAA Cc1ccccc1[C@]1(O)[C@H]2CCCC[C@H]2[C@H]2CCCC[C@H]21 248088234 LTGIRQYQEAEJJF-IRCVMFFPSA-N 284.443 4.809 0 50 CJAA C[C@@H]1Cc2c([nH]c3c(Br)cccc23)[C@@H](C)C1 675076480 OBAFIZYQCXWAOS-IUCAKERBSA-N 278.193 4.616 0 50 CJAA O=c1cc(-c2ccccc2)sc2ccc(Cl)cc12 96229 XMZFKFYANORKHU-UHFFFAOYSA-N 272.756 4.582 0 50 CJAA CC1=C(Cc2cc3ccc(=O)oc3cc2O)CC(C)(C)CC1 315507 PSXZWUGOGIANDZ-UHFFFAOYSA-N 298.382 4.568 0 50 CJAA CC(C)Oc1cccc(-c2cccc3cnccc23)c1 20255198 FVYGDJJTPAPQNV-UHFFFAOYSA-N 263.340 4.689 0 50 CJAA CC/C=C\C/C=C\C=C\[C@@H](O)CCCCCCCC(=O)O 33954700 RIGGEAZDTKMXSI-MEBVTJQTSA-N 294.435 4.631 0 50 CJAA in-vitro C[C@H](O[P@@](C)(=O)O[C@H](C)C(C)(C)C)C(C)(C)C 245189341 XSQAITMTGIQAHD-FTJFQDGESA-N 264.346 4.712 0 50 CJAA S=c1nc(-c2ccccc2)oc2c1CCc1ccccc1-2 615009 GKSJSRHIZAHEKX-UHFFFAOYSA-N 291.375 4.837 0 50 CJAA Cc1cccc(N2COc3cc(C)c(Cl)c(C)c3C2)c1 107689 BVISJIRYTACFJS-UHFFFAOYSA-N 287.790 4.622 0 50 CJAA O=C(Nc1ccc(Cl)cc1)Oc1cccc(Cl)c1 398239 IBUNOQPIIVTONT-UHFFFAOYSA-N 282.126 4.604 0 50 CJAA O=C(/C=C/c1ccc(-c2ccccc2)o1)Nc1ccccc1 2584648 SIASGPDWLJNAER-WYMLVPIESA-N 289.334 4.599 0 50 CJAA c1ccc(CCNc2nc(-c3cccs3)cs2)cc1 2862033 PTAISJIFUVNFLN-UHFFFAOYSA-N 286.425 4.526 0 50 CJAA c1ccc2c(OCCCCCN3CCCCC3)cccc2c1 2880599 DEUUWOFZDIJGPG-UHFFFAOYSA-N 297.442 4.875 0 50 CJAA CCC(CC)NCc1cccc(Oc2ccccc2)c1 4700144 NUUSTZJMYNQLQN-UHFFFAOYSA-N 269.388 4.757 0 50 CJAA Cc1c(N[C@@H]2CC[C@H](CCC(C)C)C2)cnn1CC(C)C 2325829966 XCEJJBREFSIWAG-DLBZAZTESA-N 291.483 4.864 0 50 CJAA Cc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1 335618 BBEJXZYKRDZKCX-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA COc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)c(C)c1 381846 NBLJNACFEIFUPH-UHFFFAOYSA-N 297.398 4.553 0 50 CJAA CCc1cccc(C)c1NC(=O)[C@H](CC)c1ccccc1 456840 HGVIUZCKILISPN-QGZVFWFLSA-N 281.399 4.690 0 50 CJAA COc1cccc(-c2ccc3cc(OC)ccc3c2)c1 118092812 XXDSJAMLQLDCBU-UHFFFAOYSA-N 264.324 4.524 0 50 CJAA C[C@@]12CC[C@H](O)[C@H]1[C@H]1CC[C@H]3CCCC[C@@]3(C)[C@@H]1CC2 257345853 LFYXIRUBYZVZTH-RCVYVCHFSA-N 276.464 4.780 0 50 CJAA CC(C)C(=O)Nc1nc(-c2cccc3ccccc23)cs1 348148 IHTYQLPRUGCOTQ-UHFFFAOYSA-N 296.395 4.558 0 50 CJAA Cc1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1 3897141 QSYNTFHMFFHDCY-UHFFFAOYSA-N 283.415 4.540 0 50 CJAA Clc1ccc(Nc2ccc3ccccc3n2)cc1 4008057 ZHXBNPPHMUJAKW-UHFFFAOYSA-N 254.720 4.632 0 50 CJAA Cc1cccc(NC(=S)N[C@@H](C)c2ccc(C)c(C)c2)c1 6967535 BCWLIAKIFXALKQ-HNNXBMFYSA-N 298.455 4.659 0 50 CJAA ClC1=Nc2ccccc2Oc2ccc(Cl)cc21 196060948 REOFTPBYJKJOPQ-UHFFFAOYSA-N 264.111 4.763 0 50 CJAA in-vitro Cc1cc(Cl)ccc1NC(=O)O[C@H]1CCCC[C@@H]1C 395309 TWQFGOTXWMJUGY-HZMBPMFUSA-N 281.783 4.776 0 50 CJAA O=C(CCSc1ccc(F)cc1)c1ccc(Cl)cc1 403752 AJMIYFJRQVOMJA-UHFFFAOYSA-N 294.778 4.844 0 50 CJAA CC[C@@H](C)c1ccc(OCCCN2CCC[C@H](C)C2)cc1 4915155 GIUAIQCDPLJTKQ-DLBZAZTESA-N 289.463 4.701 0 50 CJAA Cc1cccc(NC(=O)N2CCC[C@H]2c2ccccc2C)c1 36620843 ZFPPAMSJDQUNHA-SFHVURJKSA-N 294.398 4.672 0 50 CJAA CCOc1ccc(C(=O)Nc2ccc([C@H](C)CC)cc2)cc1 123274 USOVXGPBPQHZKP-CQSZACIVSA-N 297.398 4.851 0 50 CJAA Cc1ccc(OC(=O)c2oc3ccc(F)cc3c2C)c(C)c1 2886805 CFORGGNEEFJNKU-UHFFFAOYSA-N 298.313 4.716 0 50 CJAA Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1 3958900 FFWQODHBPXQXIZ-UHFFFAOYSA-N 294.276 4.658 0 50 CJAA C[C@]12CCCC[C@@H]1CC(=O)[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 257346340 YNUYWCOVJOACSH-VFXRYEDXSA-N 274.448 4.988 0 50 CJAA FC(F)(F)[C@H](CC1CCCCC1)NCc1ccccc1 669378257 BNMJAUHBEDFIOQ-HNNXBMFYSA-N 285.353 4.678 0 50 CJAA Cc1ccc(Cl)cc1NC(=O)N(CC(C)C)CC(C)C 397041 ZMEXKNZTVVLUNG-UHFFFAOYSA-N 296.842 4.794 0 50 CJAA CC1(C)[C@@]2(c3ccccc3)[C@H]3CC[C@H]3[C@@]12c1ccccc1 253588190 ORLWPLKEHIVOFI-NZXJAIKPSA-N 274.407 4.942 0 50 CJAA c1cc2cc(CNCC3C4CC5CC(C4)CC3C5)ccc2o1 1565516735 QNZNVAWGXMDBJN-UHFFFAOYSA-N 295.426 4.595 0 50 CJAA O=C(Nc1ccc(Cl)cc1Cl)Oc1ccccc1 396201 JYUGPEZWUUTBNN-UHFFFAOYSA-N 282.126 4.604 0 50 CJAA COc1ccc(Cl)cc1-c1nc2ccccc2s1 618494 FYFKMYAIFDQAHI-UHFFFAOYSA-N 275.760 4.625 0 50 CJAA CCCCOc1ccc(-c2ccc(C)cc2)cc1C(=O)O 2170547 LKKDPJJPFVRJIC-UHFFFAOYSA-N 284.355 4.539 0 50 CJAA CCCCn1c(NCc2cccs2)nc2ccccc21 2393934 BESPFRYHFMIDRL-UHFFFAOYSA-N 285.416 4.510 0 50 CJAA O=C1c2ccccc2N[C@H](c2ccccc2)[C@@H]1c1ccccc1 4846173 KXQDJZGMGDBCCA-VQTJNVASSA-N 299.373 4.820 0 50 CJAA Cc1ccc(C2(N3CCCCC3)CCCCC2)s1 44124526 ULOOVCJMWPPFDR-UHFFFAOYSA-N 263.450 4.702 0 50 CJAA O=C1Nc2ccccc2-c2ccccc2-c2ccccc21 45069786 CBORANFLSIVUGA-UHFFFAOYSA-N 271.319 4.586 0 50 CJAA FC(F)Oc1cc(Cl)cc(C(F)F)c1Cl 263622947 CISOPKHLHJCIIS-UHFFFAOYSA-N 263.017 4.532 0 50 CJAA CC(C)n1cnc(CN[C@@H](C)c2cccc3ccsc23)c1 2325783738 YMSACQCUVRFTBL-ZDUSSCGKSA-N 299.443 4.530 0 50 CJAA CCc1cccc(CC)c1NC(=O)c1ccc(Cl)cc1 398196 OKHWQTNWIVVERA-UHFFFAOYSA-N 287.790 4.717 0 50 CJAA CC(C)c1ccccc1NC(=O)CSc1ccccc1 4819168 IXRIYNONWHASFL-UHFFFAOYSA-N 285.412 4.541 0 50 CJAA Cc1cc(C)c2nc(-c3ccccc3)c(C)c(C(=O)O)c2c1 5488592 OTGGVDIKLFZRPO-UHFFFAOYSA-N 291.350 4.525 0 50 CJAA CCCCCn1c(NCc2cccs2)nc2ccccc21 16361754 WHNUIJKIUKRIFJ-UHFFFAOYSA-N 299.443 4.900 0 50 CJAA Cc1ccccc1N(Cc1c(F)ccc(C)c1F)C(C)C 1657722653 DRVHXCIIQFFYSV-UHFFFAOYSA-N 289.369 4.997 0 50 CJAA Cc1coc(C(C)C)c1C(=O)Nc1ncc(C(C)C)s1 2325771233 LQPXIACIAXPSAJ-UHFFFAOYSA-N 292.404 4.544 0 50 CJAA O=C(Nc1ccccc1C(F)(F)F)c1ccc(Cl)cc1 271608 HTIFYGBRJKEMSV-UHFFFAOYSA-N 299.679 4.611 0 50 CJAA Cc1cccc(NC(=O)c2ccc(C(C)C)cc2)c1C 310495 JIEWWUZJLPRYIR-UHFFFAOYSA-N 267.372 4.679 0 50 CJAA CC1(c2ccccc2NC(=O)c2cccc(Cl)c2)CC1 1163777 CGWDQYXPVUHWCA-UHFFFAOYSA-N 285.774 4.644 0 50 CJAA CC(C)=CCC/C(C)=C/CN1CCN(c2ccccc2)CC1 2489889 OURONKRTPBPENE-XDHOZWIPSA-N 298.474 4.501 0 50 CJAA CCC(CC)C(=O)Nc1ccccc1-c1ccccc1 6701535 BPADNZKGDGJMAF-UHFFFAOYSA-N 267.372 4.728 0 50 CJAA CC1=C(CC[C@@]2(C)OCC[C@H](C)O2)C(C)(C)CCC1 22229017 ZHGLUVRRFVQCDM-YOEHRIQHSA-N 266.425 4.835 0 50 CJAA O=C(O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1 34057267 BJHHREPACLZKDA-UHFFFAOYSA-N 274.319 4.719 0 50 CJAA c1ccc2c(c1)[C@H]1C[C@H]2[C@]23c4ccccc4[C@@]12[C@H]1CC[C@H]3C1 216438886 MATXMGFDIWALFI-HTBOIYSYSA-N 284.402 4.890 0 50 CJAA Cc1ccc(C(=O)Nc2cccc(Oc3ccccc3)c2)o1 47292 NAKSJTSBMZTHME-UHFFFAOYSA-N 293.322 4.633 0 50 CJAA CC(C)N(C(=O)Nc1c(Cl)cccc1Cl)C(C)C 397360 OGAQJVWGVFCBFL-UHFFFAOYSA-N 289.206 4.644 0 50 CJAA Cc1cc(Cl)ccc1NC(=O)Nc1c(C)cccc1C 398227 YKBQDZPCHXNMRR-UHFFFAOYSA-N 288.778 4.909 0 50 CJAA CC(=O)Nc1cc(Cl)cc2c1-c1ccc(Cl)cc1C2 399228 YDKSLVUQUFQPMD-UHFFFAOYSA-N 292.165 4.523 0 50 CJAA Cc1cc2oc(C(=O)Nc3ccccc3F)c(C)c2cc1C 617985 CQNZQQYCICRUSK-UHFFFAOYSA-N 297.329 4.749 0 50 CJAA Cc1cc(C)c(C(=O)Nc2ccccc2Cl)c(C)c1 6742499 AGTXDKDAGZIKBV-UHFFFAOYSA-N 273.763 4.518 0 50 CJAA CC1(CCCOc2ccc(Oc3nccs3)cc2)CC1 1875354740 NMYWPRIWAAUFCR-UHFFFAOYSA-N 289.400 4.895 0 50 CJAA O=C(Nc1ccc(Cl)cc1)Nc1cccc(Cl)c1 293177 WEGKFRNBRWVJKT-UHFFFAOYSA-N 281.142 4.637 0 50 CJAA Cc1cccc(NC(=O)Nc2c(C)cc(C)cc2C)c1 399589 SVAIODVTROQLHK-UHFFFAOYSA-N 268.360 4.564 0 50 CJAA O=C(Nc1ccccc1)c1ccc(Oc2ccccc2)cc1 3480973 ZWZHHZNPOMJQQY-UHFFFAOYSA-N 289.334 4.731 0 50 CJAA Clc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@H](c1ccccc1)N2 103520301 FNZXKBQNQHNXPH-XOKHGSTOSA-N 285.774 4.584 0 50 CJAA Cc1ccc(C(C)C)c2c1OC(=O)C[C@@H]2c1ccccc1 608633 UURYWTQMAGCYLG-MRXNPFEDSA-N 280.367 4.559 0 50 CJAA c1ccc(COc2ccc(CN3CCCCCC3)cc2)cc1 1226412 JIFHMSIESIGRNK-UHFFFAOYSA-N 295.426 4.642 0 50 CJAA C[C@H](N[C@@H]1CCCC[C@H]1C(F)(F)F)c1ccccc1F 240912270 IWZXPKQXHJOJOA-ZKYQVNSYSA-N 289.316 4.597 0 50 CJAA O=C(Nc1ccc(Cl)cc1Cl)C1CCCCC1 326697 VSPXDGNSEDLLLA-UHFFFAOYSA-N 272.175 4.512 0 50 CJAA CCOP(=O)(Cc1cccc2ccccc12)OCC 1597165 AFNZPMQIKMSUTD-UHFFFAOYSA-N 278.288 4.606 0 50 CJAA in-vitro O=C(c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 4290123 WGEYEANIOWFMGC-UHFFFAOYSA-N 285.557 4.878 0 50 CJAA CC[C@H](C)Oc1cccc(C(=O)Nc2c(C)cccc2C)c1 10473668 ZOUSEMJHQJDTQB-HNNXBMFYSA-N 297.398 4.733 0 50 CJAA CC[C@@H]1CCCCN1Cc1nc(-c2ccccc2C)oc1C 12473437 SQECJRKEOAANAF-MRXNPFEDSA-N 298.430 4.723 0 50 CJAA Cc1cc(C(=O)N2CCC[C@H](C)C2)sc1-c1ccccc1 16602633 CGWSCQKCEPACGR-ZDUSSCGKSA-N 299.439 4.596 0 50 CJAA FC(F)(F)C(Cl)(c1ccccc1)c1ccccc1 71785192 QMLCKDNROGTPRD-UHFFFAOYSA-N 270.681 4.731 0 50 CJAA Cc1ccc(-c2csc(-c3ccc(O)cc3)n2)cc1C 453192 BGFZNGBKTQSFPI-UHFFFAOYSA-N 281.380 4.800 0 50 CJAA c1ccc(C2=NC3(CCCCC3)N=C2c2ccccc2)cc1 2545393 GTITYRBBAAHJEH-UHFFFAOYSA-N 288.394 4.639 0 50 CJAA O=Cc1ccc(Cl)cc1Oc1ccc(F)c(Cl)c1 161391879 YJYBZOBNXFEPHT-UHFFFAOYSA-N 285.101 4.737 0 50 CJAA CCC[C@H](C)CCCC(=O)Nc1scnc1C(C)C 1875357691 RNLGIQJHEFMCDC-LBPRGKRZSA-N 282.453 4.812 0 50 CJAA Clc1cccc(Cl)c1SCCc1ccccn1 371784 RTPNSFPTBMUVHI-UHFFFAOYSA-N 284.211 4.723 0 50 CJAA Cc1ccc(NC(=O)C[C@H](C)Cc2cc(C)cc(C)c2)cc1 1009497 JHRAMFFQARKSTH-QGZVFWFLSA-N 295.426 4.819 0 50 CJAA Cc1cc(Cl)ccc1OC(=O)c1ccc(Cl)cc1 122468 CWCKEJXDUBCFPY-UHFFFAOYSA-N 281.138 4.521 0 50 CJAA COc1cccc(NC(=O)Nc2ccc(C(C)(C)C)cc2)c1 137598 FLXKCXSIGNTYBX-UHFFFAOYSA-N 298.386 4.637 0 50 CJAA Cc1cccc(NC(=O)Nc2ccc(C)c(Cl)c2)c1 137620 SDLASHRGCCYQEY-UHFFFAOYSA-N 274.751 4.601 0 50 CJAA COc1cccc2c1CCC1=C2CC[C@@H]2CC(=O)CC[C@]12C 1729348 RDCZOTDSXBPLTR-XCLFUZPHSA-N 296.410 4.564 0 50 CJAA Cc1ccc(OCCCCN2CCC[C@H](C)C2)c(Cl)c1 2824003 QMVCCKPFOMOORM-HNNXBMFYSA-N 295.854 4.539 0 50 CJAA CCSc1ccc(C(=O)c2ccc(Cl)cc2)cc1 4242460 GVQMAJMFCOHUJE-UHFFFAOYSA-N 276.788 4.683 0 50 CJAA CCc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1 13325647 WCYKJDZFJMDECW-UHFFFAOYSA-N 294.181 4.808 0 50 CJAA O=C(CCc1ccccc1)Nc1cc(Cl)ccc1Cl 61691 SWNSWZRPITTYHA-UHFFFAOYSA-N 294.181 4.565 0 50 CJAA Cc1ccc(C)c(-c2nc(-c3ccc(Cl)cc3)no2)c1 514690 LKWQCBFGNAMADW-UHFFFAOYSA-N 284.746 4.674 0 50 CJAA Cc1cc2c(cc1[C@@H]1OC[C@@H](C)O1)C(C)(C)CCC2(C)C 3075535 KOSPIXSMXSHYFI-CXAGYDPISA-N 288.431 4.778 0 50 CJAA Cc1ccc(N/C=C2\SC(=O)c3ccccc32)c(C)c1 100114040 KJEMNLDOWAXOES-YBEGLDIGSA-N 281.380 4.601 0 50 CJAA Cc1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1 397965 YJFFKKKYUIVQOM-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA Cc1ccoc1C(=O)Nc1cccc(Oc2ccccc2)c1 452886 UKGKYXWGVPAVKV-UHFFFAOYSA-N 293.322 4.633 0 50 CJAA CC(C)(C)c1ccccc1NC(=O)c1cccc(Cl)c1 461056 ZKMVOPPIBBQQHJ-UHFFFAOYSA-N 287.790 4.890 0 50 CJAA Cc1c(Cl)ccc2c(C(=O)O)cc(-c3ccccc3)nc12 1671896 ZVEMFXOLQBHHKA-UHFFFAOYSA-N 297.741 4.562 0 50 CJAA in-vitro CCC(=O)c1ccc(-c2ccc(C(=O)CC)s2)s1 2519491 IGACCMCHPWRKEH-UHFFFAOYSA-N 278.398 4.662 0 50 CJAA Cc1cc(C)cc(C(c2cc(C)cc(C)c2)[C@@H]2CCCN2)c1 43763898 PHKHWUVAUXBNPC-FQEVSTJZSA-N 293.454 4.804 0 50 CJAA c1ccc(-c2nnc(-c3ccccc3)n2-c2ccccc2)cc1 236822 LLTSIOOHJBUDCP-UHFFFAOYSA-N 297.361 4.601 0 50 CJAA CN(C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 392911 SCTVRFBJZKFHGL-UHFFFAOYSA-N 295.169 4.662 0 50 CJAA CC(C)c1cccc(C(C)C)c1I 1493639 AZYZPYVCTLOROS-UHFFFAOYSA-N 288.172 4.538 0 50 CJAA Cc1cccnc1-c1cccc(-c2ccn(C(C)C)n2)c1 20707368 XXLQRXJKGUABOR-UHFFFAOYSA-N 277.371 4.501 0 50 CJAA CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)/C=C(\C)C1CC1 585146014 VMJBYPPISLKJBZ-CXISOLTFSA-N 297.442 4.528 0 50 CJAA Cc1cccc2c(-c3ccc4cc(F)ccc4n3)c[nH]c12 1875390140 CLBWMOZSBAIZDL-UHFFFAOYSA-N 276.314 4.831 0 50 CJAA Cc1ccccc1N[C@H]1C[C@@H](C)Nc2c(C)cccc21 27701 PYQLHHXQFQICHB-PBHICJAKSA-N 266.388 4.661 0 50 CJAA Cc1ccc(SCC(=O)c2ccc(Cl)cc2)cc1 123246 VIOFDVOBFKTQBK-UHFFFAOYSA-N 276.788 4.623 0 50 CJAA CC[C@@H](C)c1ccc(NC(=O)CSc2ccccc2)cc1 302923 DFLDFTJPBSGWGG-CQSZACIVSA-N 299.439 4.931 0 50 CJAA Cc1ccc(-c2noc(CCC3CCCCC3)n2)cc1 312308 VQTLRTPSYPBOIC-UHFFFAOYSA-N 270.376 4.558 0 50 CJAA Cc1cccc(C)c1NC(=O)Oc1c(C)cccc1C 399697 PGSTUDZXGOXRSK-UHFFFAOYSA-N 269.344 4.531 0 50 CJAA Cc1cccc(C[C@@H](Cc2ccccc2)c2ccccc2)n1 967185 HNNKEMLGIJUJRS-HXUWFJFHSA-N 287.406 4.959 0 50 CJAA CC1(C)c2ccccc2Oc2ccc(Br)cc21 222844962 QCPNMPAEAGVMFA-UHFFFAOYSA-N 289.172 4.881 0 50 CJAA Clc1cccc(-c2n[nH]c3ccc(Cl)cc23)c1 2325901445 GNFMEBJTYOXEQC-UHFFFAOYSA-N 263.127 4.537 0 50 CJAA Cc1[nH]c2ccccc2c1-c1ccnc2ccccc12 186868 IHGQMRSXQHPIDZ-UHFFFAOYSA-N 258.324 4.692 0 50 CJAA Cc1ccccc1C(=O)Nc1cc(Cl)ccc1Cl 335615 VKDUPRJILFNVFS-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA CCc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 375274 FTIMUHLCZPDZMH-UHFFFAOYSA-N 281.399 4.799 0 50 CJAA Cc1ccc(-c2nc3ccc(C)cc3c(C(=O)O)c2C)cc1 6277300 MAJOXBWPHXTLRS-UHFFFAOYSA-N 291.350 4.525 0 50 CJAA CCCCCC(C)(c1ccc(O)cc1)c1ccc(O)cc1 71771133 XHQYAMKBTLODDV-UHFFFAOYSA-N 284.399 4.984 0 50 CJAA FC(F)Oc1c(Cl)cc(Cl)cc1C(F)F 263623706 JXKBBPOHCBJJLU-UHFFFAOYSA-N 263.017 4.532 0 50 CJAA CCc1ccccc1NC(=O)c1csc2c1CC[C@H](C)C2 536998 JKVMSUFDPNRBHX-LBPRGKRZSA-N 299.439 4.688 0 50 CJAA C/C(=C\c1ccccc1)CN1CCCC[C@@H]1c1cccnc1 12342826 NBMMYSQFBHODPI-BBKFTCMMSA-N 292.426 4.712 0 50 CJAA COc1ccc(-c2cccc(OCc3ccccc3)c2)cc1 34440955 JRUUDJIJHJSUFA-UHFFFAOYSA-N 290.362 4.941 0 50 CJAA in-vitro Cc1ccc(-c2c(C(=O)O)cc(O)c3cc(C)ccc23)cc1 148071827 YOYJPQCBFGNOJM-UHFFFAOYSA-N 292.334 4.527 0 50 CJAA Cc1cc(C)cc(NC(=O)Oc2ccc(Cl)cc2)c1 397390 GILCXCLBRJAHOA-UHFFFAOYSA-N 275.735 4.568 0 50 CJAA CCCC(=O)Nc1cc(-c2nc3ccccc3o2)ccc1C 444700 KUGCOIGWFQHJMG-UHFFFAOYSA-N 294.354 4.542 0 50 CJAA C=C1c2ccc(C)cc2NC(=O)N1c1cccc(Cl)c1 507554 JPOROBJXBYZNKC-UHFFFAOYSA-N 284.746 4.671 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1 1112999 LQAASMHLCRDQTP-KYNGSXCRSA-N 293.410 4.942 0 50 CJAA CCCCc1cc(=O)oc2cc(OC(C)C)c(Cl)cc12 2811960 VAELVXKQGDWFLT-UHFFFAOYSA-N 294.778 4.576 0 50 CJAA O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2s1 5240822 NXHDFZJTTJXCHE-UHFFFAOYSA-N 287.771 4.807 0 50 CJAA Clc1ccc([C@@H]2Nc3ccccc3-n3cccc32)cc1 117744 OFPIJKLMMOTYBT-KRWDZBQOSA-N 280.758 4.646 0 50 CJAA c1ccc(-c2cc(-c3cccnc3)n(-c3ccccc3)n2)cc1 392531 KLVGSPCTXXIZAU-UHFFFAOYSA-N 297.361 4.601 0 50 CJAA CCC(CC)NC(=O)CC(c1ccccc1)c1ccccc1 987571 YFPUHSYNJUXUOI-UHFFFAOYSA-N 295.426 4.513 0 50 CJAA C[C@]1(O)C[C@@]23CCCCCCCCCC[C@@]2(C[C@H](O)C3)C1 248058190 ZETHFQBLTNITIP-SEXKYXSUSA-N 294.479 4.573 0 50 CJAA C[C@]12CC[C@@H](F)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 257355908 DKYZAPZHDVDDSJ-IQPTWIOHSA-N 294.454 4.728 0 50 CJAA Clc1ccccc1OCc1ncc(-c2ccccc2)o1 612618959 QWKSLSKLTLQHCZ-UHFFFAOYSA-N 285.730 4.574 0 50 CJAA CC1(C)C[C@](C)(c2ccccc2)c2cc(F)ccc2N1 1738810569 KSOWYPQKVFXVFI-GOSISDBHSA-N 269.363 4.726 0 50 CJAA CC(C)CCC[C@@H](C)NC(=O)[C@@H]1CC=Cc2ccccc21 2325817730 QQNSBODTEACBIY-CRAIPNDOSA-N 285.431 4.518 0 50 CJAA O=C(Nc1cccc(Cl)c1)Nc1ccccc1Cl 249921 DHCWGPFKKFJIKV-UHFFFAOYSA-N 281.142 4.637 0 50 CJAA CCc1cccc(C)c1NC(=O)c1ccc(OC(C)C)cc1 308534 UVLDESABUAROKB-UHFFFAOYSA-N 297.398 4.597 0 50 CJAA CC(C)c1ccccc1NC(=O)N1CCC(C(C)C)CC1 396945 OQNADDFITQRTOS-UHFFFAOYSA-N 288.435 4.710 0 50 CJAA CCCCc1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1 1930492 ASQMJTLNLZFYKP-NTEUORMPSA-N 297.373 4.820 0 50 CJAA O=C(Nc1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 2839563 HYVIQMOTXOGRJC-UHFFFAOYSA-N 291.325 4.745 0 50 CJAA CCN(C(=O)Nc1cccc(Cl)c1)c1cccc(C)c1 4542296 XFADUBMVLWNNRL-UHFFFAOYSA-N 288.778 4.707 0 50 CJAA CCc1ccc([C@@H](C)NC(=S)Nc2cccc(C)c2)cc1 6943207 MGPQPSFRGUHACM-CQSZACIVSA-N 298.455 4.605 0 50 CJAA CCCC[C@H]1C=CCN1C(=O)c1oc2ccc(C)cc2c1C 77470363 SVPONSMJQGOXNG-HNNXBMFYSA-N 297.398 4.620 0 50 CJAA FC(F)Oc1c(Cl)ccc(Cl)c1C(F)(F)F 263623375 GVWNCBNZSAAYMQ-UHFFFAOYSA-N 281.007 4.614 0 50 CJAA O=Cc1cccc(Oc2cc(Cl)cc(Cl)c2)c1 56521 BISWHYILBVQCRA-UHFFFAOYSA-N 267.111 4.598 0 50 CJAA in-vitro Cc1cc(OC(=O)c2cc3ccccc3o2)ccc1Cl 150303 OCCPYQQICLMRKR-UHFFFAOYSA-N 286.714 4.614 0 50 CJAA COc1cc(C)c(CNc2cccc(SC)c2)cc1C 279872 BRTLDJVFWVOLPL-UHFFFAOYSA-N 287.428 4.646 0 50 CJAA COc1cc(-c2ccc(Cl)c(OC)c2)ccc1Cl 307521 GHTWWNRAWZNEDQ-UHFFFAOYSA-N 283.154 4.678 0 50 CJAA CC[C@@H](C)c1ccccc1OCCn1cnc2ccccc21 527756 IIXBPMVWZOIPKN-OAHLLOKOSA-N 294.398 4.629 0 50 CJAA O=C(Oc1ccc(Cc2ccccc2)cc1)c1cccs1 587066 SXOAFYFUMIHMLO-UHFFFAOYSA-N 294.375 4.558 0 50 CJAA O=C(Nc1cccc(F)c1)c1ccccc1-c1ccccc1 618443 NCVRHULAKIIYCY-UHFFFAOYSA-N 291.325 4.745 0 50 CJAA CC[C@@H]1CCCCN1C(=O)c1ccc(-c2ccccc2)cc1 1117195 RUWKBGJZNWSVGT-LJQANCHMSA-N 293.410 4.758 0 50 CJAA CCCCC/C=C/C(=O)Nc1cccc2ccccc12 2495590 VIYGIUULSQYSNF-MKMNVTDBSA-N 267.372 4.915 0 50 CJAA C[C@H](CC(=O)[C@H]1[C@H](C)C=CCC1(C)C)Nc1ccccc1 4004742 DIZQNYFBYQDRTA-IIDMSEBBSA-N 285.431 4.685 0 50 CJAA CCCC(=O)Nc1ccc(-c2nc3ccc(C)cc3o2)cc1 4673126 NCXBWSVHUWXPCF-UHFFFAOYSA-N 294.354 4.542 0 50 CJAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]3C[C@@H](O)C[C@@]3(C)CC[C@H]12 5921054 ROWZULHCENOYAY-FUIGDMOMSA-N 276.464 4.780 0 50 CJAA C=Cc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 32099771 WRQUOKZRJAVFGC-UHFFFAOYSA-N 291.194 4.915 0 50 CJAA in-vitro C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@H]3[C@@H]1CC2 257346073 QENZOBLYOJSARN-KGQBHFCXSA-N 260.421 4.598 0 50 CJAA COc1ccccc1C[C@H](C)Nc1ccc(F)c(Cl)c1 279549 PZONJURDASUDGJ-NSHDSACASA-N 293.769 4.531 0 50 CJAA Cc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 281637 QBLDNESOTRGMGY-UHFFFAOYSA-N 267.372 4.545 0 50 CJAA O=C(Nc1ccccc1F)Oc1cccc2ccccc12 399433 IQZNSDULACQZSL-UHFFFAOYSA-N 281.286 4.590 0 50 CJAA Cc1ccc([C@@H](C)NC(=O)Nc2ccccc2Cl)cc1 6699772 LKUDGNBKFVIQAR-GFCCVEGCSA-N 288.778 4.531 0 50 CJAA C[C@@H](Cc1ccoc1)N[C@@H](C)c1ccc(Cl)c(Cl)c1 2325870452 YMUIJESCOHVJBF-QWRGUYRKSA-N 298.213 4.868 0 50 CJAA CCOc1ccccc1C(=O)Nc1ccc([C@@H](C)CC)cc1 438364 URMHKDZLZXIPJK-AWEZNQCLSA-N 297.398 4.851 0 50 CJAA Cc1cccc(C(C)C)c1NC(=O)CSc1ccccc1 609400 BQBGTWFYCVXPRA-UHFFFAOYSA-N 299.439 4.849 0 50 CJAA CCCCCCOc1ccc(Br)c(F)c1F 39046159 JGAMDXDFZQWTSX-UHFFFAOYSA-N 293.151 4.686 0 50 CJAA C[C@@H]1Cc2c([nH]c3ccc(Br)cc23)[C@H](C)C1 675076694 QEVLEZMLEQNQMN-DTWKUNHWSA-N 278.193 4.616 0 50 CJAA CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 12487 ALSXZIRSQXGVLV-UHFFFAOYSA-N 287.790 4.890 0 50 CJAA aggregator O=c1c2c([nH]c3ccccc13)CCCCCCCCCC2 92119 SNAXZQNAWIJATR-UHFFFAOYSA-N 283.415 4.748 0 50 CJAA CC[C@@H](C)c1ccc(NC(=O)c2ccccc2F)cc1 311725 UAJUSLYBKINPAN-GFCCVEGCSA-N 271.335 4.592 0 50 CJAA CCc1ccc2nc(-c3ccc(C)s3)cc(C(=O)O)c2c1 2525930 QEZISVVOJJLAKD-UHFFFAOYSA-N 297.379 4.532 0 50 CJAA O=C(O)c1cc(C(F)(F)F)ccc1Sc1ccccc1 85769 QTOLCTUWRPDFOF-UHFFFAOYSA-N 298.285 4.555 0 50 CJAA Cc1cccc(Nc2nc(-c3ccc(F)c(C)c3)cs2)n1 202198 KOUHBYHVJLBJNC-UHFFFAOYSA-N 299.374 4.705 0 50 CJAA CCSc1ccc(C(=O)c2cccc(Cl)c2)cc1 4242459 OXECCTFHEDCJGL-UHFFFAOYSA-N 276.788 4.683 0 50 CJAA COc1cc2ccccc2cc1[C@H](O)/C=C/c1ccccc1 4796013 ORNPMPXJDAELKS-TZZQJPOUSA-N 290.362 4.595 0 50 CJAA Oc1ccccc1Oc1ccc(Oc2ccccc2O)cc1 283707 GWTNEKQQMHNXAB-UHFFFAOYSA-N 294.306 4.682 0 50 CJAA O=C(Nc1ccccc1)OCc1ccc(Cl)cc1Cl 390173 NBYWHGKXGNNKLH-UHFFFAOYSA-N 296.153 4.742 0 50 CJAA CCO[C@@H]1c2ccccc2N[C@H](c2ccccc2)C1(C)C 2494822 KHTYNLROBTUVKB-QZTJIDSGSA-N 281.399 4.957 0 50 CJAA CC(C)=CCC/C(C)=C/CC(C)(C)[C@H]1OC[C@H](C)O1 2842377 GFPWXNLKDDVGJQ-RUDSUQHLSA-N 266.425 4.857 0 50 CJAA Oc1cccc2ccc(/C=C/c3c(F)cccc3Cl)nc12 4303433 HTZQBTSTUKBGDD-MDZDMXLPSA-N 299.732 4.903 0 50 CJAA CC[C@@H](C)c1ccccc1NC(=O)Nc1ccc(OC)cc1 6698322 FPXHMOASLFQJOS-CYBMUJFWSA-N 298.386 4.853 0 50 CJAA CCCCc1ccc(Br)c(Br)c1 65356425 STZMSCFYHQHBGX-UHFFFAOYSA-N 292.014 4.554 0 50 CJAA C[Si](C)(C)[C@@H]1CCCCC=C(c2ccccc2)[C@H]1O 169827500 RDGBIZRLBVJIHC-IAGOWNOFSA-N 274.480 4.713 0 50 CJAA C[C@]12CC=C3[C@H](CC[C@H]4CCCC[C@@]34C)[C@H]1CCC2=O 257355659 BXDDGUSWNVTNEH-TZNWLIJBSA-N 272.432 4.908 0 50 CJAA Cc1ccc(N(Cc2cc(O)ccc2Cl)C(C)C)cc1 1653673606 ALQSSLFHAYDAAH-UHFFFAOYSA-N 289.806 4.769 0 50 CJAA C[C@@H]1C[C@H]1c1nc(-c2cccc(Oc3ccccc3)c2)no1 603644821 HLWJEVTWMLKJGV-MLGOLLRUSA-N 292.338 4.652 0 50 CJAA Cc1ccc(N(C)C(=O)Nc2ccc3occ(C)c3c2)cc1 1676538298 HNAVXXWHDMKDDU-UHFFFAOYSA-N 294.354 4.718 0 50 CJAA CC[C@H](C)c1ccc(SCCc2ccncc2)cc1 274105 QOFZYMCIWGNOJZ-AWEZNQCLSA-N 271.429 4.930 0 50 CJAA S=C(Nc1ccccc1)Nc1cc(Cl)ccc1Cl 395212 TWOSLMVCMRLBKT-UHFFFAOYSA-N 297.210 4.802 0 50 CJAA Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1681451 KHCZSJXTDDHLGJ-UHFFFAOYSA-N 265.354 4.536 0 50 CJAA Cc1cc(C)c2nc(-c3ccccc3C)cc(C(=O)O)c2c1 3756457 ISRKMRYQBAUEGW-UHFFFAOYSA-N 291.350 4.525 0 50 CJAA CC1(C)[C@@H]2C(c3ccccc3)(c3ccccc3)N=N[C@@]21C 4762678 DTAVNRPFJNKEOU-WMZOPIPTSA-N 276.383 4.811 0 50 CJAA O=C1c2ccccc2N[C@@H](c2ccccc2)[C@@H]1c1ccccc1 4846170 KXQDJZGMGDBCCA-PMACEKPBSA-N 299.373 4.820 0 50 CJAA CC[C@H](C)c1ccccc1NC(=O)Nc1ccc(OC)cc1 6698323 FPXHMOASLFQJOS-ZDUSSCGKSA-N 298.386 4.853 0 50 CJAA O=C(CCC1CCCCC1)N1CCCC12CCCCC2 622468802 QWXDFNMZAOBEAP-UHFFFAOYSA-N 277.452 4.672 0 50 CJAA Cc1ccc(C(=O)CSc2ccc3ccccc3n2)cc1 291351 MQYUJYUAPUEZPW-UHFFFAOYSA-N 293.391 4.518 0 50 CJAA Cc1ccc(NC(=O)CCC2CCCCC2)c(C)c1 311663 SCLCTOQZTJYSEO-UHFFFAOYSA-N 259.393 4.602 0 50 CJAA C[C@H]1CCC[C@H](C)N1C(=O)Nc1cccc2ccccc12 399668 WCZFJJHHNGICDQ-KBPBESRZSA-N 282.387 4.635 0 50 CJAA CC[C@@H](C)c1ccccc1OCCCN1CCCCCC1 2839848 ROXUCRFDTUDWIZ-QGZVFWFLSA-N 289.463 4.845 0 50 CJAA C[C@@]12CCC[C@@H](O)[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 25543520 HEGJUOCNFOFQSY-AGMWBROTSA-N 276.464 4.780 0 50 CJAA O=C(Nc1cc(F)ccc1F)Oc1cccc2ccccc12 401967 PORQPITYNMSSQC-UHFFFAOYSA-N 299.276 4.729 0 50 CJAA Cc1ccc(NC(=S)Nc2ccc(Cl)cc2C)cc1 618863 FKDCZZXFBYVDHE-UHFFFAOYSA-N 290.819 4.766 0 50 CJAA Cc1ccc(C)c(-c2cc(C(=O)O)c3cc(C)ccc3n2)c1 2735935 GJFHVJHGNWFJFL-UHFFFAOYSA-N 291.350 4.525 0 50 CJAA C[Si](C)(C)C/C=C/CCCC(=O)c1ccccc1 195879133 BPHZYVKTZQXNCW-BJMVGYQFSA-N 260.453 4.934 0 50 CJAA CCCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1 196999525 MQAXEOKVHDKGBQ-UHFFFAOYSA-N 272.188 4.513 0 50 CJAA C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)C1=CCC2=O 257345977 NVBXLNNOHHYUQV-KZYWPTACSA-N 272.432 4.908 0 50 CJAA CC(C)(C)c1ccccc1NC(=O)c1ccc(Cl)cc1 312110 LHICOHYHDJFXNI-UHFFFAOYSA-N 287.790 4.890 0 50 CJAA O=[S@@](/C(Cl)=C/C=C/c1ccccc1)c1ccccc1 335222 KYMUBMDRXNMCHX-GVDTXYOMSA-N 288.799 4.588 0 50 CJAA Cc1ccc(-n2cc(-c3ccccc3)[nH]c2=S)c(C)c1 401036 OQXFXHNKQLIDIG-UHFFFAOYSA-N 280.396 4.819 0 50 CJAA CCOc1ccc(-c2cn(-c3ccccc3)c(=S)[nH]2)cc1 424427 JRFWNSUXLAVREH-UHFFFAOYSA-N 296.395 4.601 0 50 CJAA CC(=O)N1[C@H](C)c2ccccc2C(C)(C)CC12CCCCC2 1119527 ZOUZBYNFKZTCNL-OAHLLOKOSA-N 299.458 4.980 0 50 CJAA COc1ccccc1Nc1nc(-c2ccc(C)cc2)cs1 4567426 RLEQDBRHGPEYNJ-UHFFFAOYSA-N 296.395 4.871 0 50 CJAA Clc1ccccc1-c1nnc(Nc2ccccc2)s1 825598281 NIMXFORCGMVXPP-UHFFFAOYSA-N 287.775 4.602 0 50 CJAA Cc1cc(C)c(NC(=O)/C=C/c2ccccc2Cl)c(C)c1 121186 GUGPZLCLNUXELA-CMDGGOBGSA-N 299.801 4.917 0 50 CJAA O=C1O[C@H](c2ccc(-c3ccccc3)cc2)c2ccccc21 1213936 IEKGYVMGFSDQJO-LJQANCHMSA-N 286.330 4.613 0 50 CJAA Cc1ccc(C(C)C)c(OCCCN2CCCCCC2)c1 2822736 RGNBLVJNTIOWJH-UHFFFAOYSA-N 289.463 4.763 0 50 CJAA CC(C)SCCCCCCOc1ccccc1F 2880396 PISWRJGZFPJYQQ-UHFFFAOYSA-N 270.413 4.907 0 50 CJAA Cc1ccc(C(O)(c2ccccc2)c2ccc(C)cc2)cc1 4671416 YERSCBIKMYKKHA-UHFFFAOYSA-N 288.390 4.588 0 50 CJAA C[C@H](c1cccc(-c2c(O)ccc3ccccc23)c1)N(C)C 67725266 MVZYJYLILFUUOK-CQSZACIVSA-N 291.394 4.835 0 50 CJAA FC(F)(F)c1ccc2c(Cl)ccnc2c1Cl 1848350263 GKNRPDMKBYVVIT-UHFFFAOYSA-N 266.049 4.560 0 50 CJAA c1ccc(Nc2cccc(Nc3ccccc3)n2)cc1 1137748 VTANJBBCJPIRSD-UHFFFAOYSA-N 261.328 4.569 0 50 CJAA CC(=O)CCCCCCCCCCCCC(C)=O 4265852 ANOHLAYDIMKILU-UHFFFAOYSA-N 254.414 4.846 0 50 CJAA CC1(C)[C@H]2CC[C@@]1(/C=C/Sc1ccccc1)C(=O)C2 101921351 ROTJRWFHDQLJHT-WKXRBGCDSA-N 272.413 4.688 0 50 CJAA Fc1ccccc1-c1cc2cc(Br)ccc2[nH]1 116232851 DBTAIFUHYIHCGW-UHFFFAOYSA-N 290.135 4.737 0 50 CJAA CC1=CC=CC(=CC=C2C(C)=Nc3ccc(C)cc32)N1C 1857525193 SGECKAHNXHFFRB-UHFFFAOYSA-N 276.383 4.774 0 50 CJAA Oc1cccc2ccc(/C=C/c3ccccc3Cl)nc12 4140791 IKSSRFPHUMSEMV-CSKARUKUSA-N 281.742 4.764 0 50 CJAA Fc1cc(SC(F)(F)F)c(Cl)cc1Cl 263623112 DSWYFZZBDFNJSO-UHFFFAOYSA-N 265.058 4.744 0 50 CJAA CCc1ccc2cc(-c3ccc(Cl)cc3)cn2c1 182995 DAUHHAOCLNBUIL-UHFFFAOYSA-N 255.748 4.822 0 50 CJAA biogenic COc1ccc(-c2csc(Nc3cccc(C)c3)n2)cc1 407672 CFQCTITVYJWWLE-UHFFFAOYSA-N 296.395 4.871 0 50 CJAA Cc1ccc([C@H]2CCCN2C(=O)Nc2ccccc2C)cc1 36620422 IFNKAGUFZBWAQY-GOSISDBHSA-N 294.398 4.672 0 50 CJAA CCCOc1nnc(-c2ccc(Cl)cc2)c2ccccc12 2286965 HOUQUOZMSKMFJH-UHFFFAOYSA-N 298.773 4.739 0 50 CJAA CC(C)c1ccccc1NC(=O)CCCOc1ccccc1 2743574 KNCGEVOBNYCAGV-UHFFFAOYSA-N 297.398 4.608 0 50 CJAA O=C(CC1CCC1)Nc1ccc2c(c1)oc1ccccc12 2870194 WZYSMFHCSUNMOO-UHFFFAOYSA-N 279.339 4.715 0 50 CJAA Cc1ccc(C)c2c1CC[C@]13CC=CC[C@]21CSC3 39278682 DVDSPCUAGCVCFU-ROUUACIJSA-N 270.441 4.571 0 50 CJAA CC(=O)c1ccc(NC2CCCCCCC2)cc1C 43190959 LZCAPEIPMISOCR-UHFFFAOYSA-N 259.393 4.722 0 50 CJAA Nc1ccc(-c2cccc3c2oc2ccccc23)cc1 113060261 JPNNLBQKGZVDPF-UHFFFAOYSA-N 259.308 4.835 0 50 CJAA FC(F)Oc1ccc(Cl)c(Cl)c1C(F)(F)F 263623923 LVRVCCVNIYGDDY-UHFFFAOYSA-N 281.007 4.614 0 50 CJAA S=C(Nc1ccccc1)Nc1cccc(Cl)c1Cl 612199 UKMDJLMJZDIWJN-UHFFFAOYSA-N 297.210 4.802 0 50 CJAA CCOc1ccccc1NC(=O)N([C@H](C)CC)[C@H](C)CC 6698371 DAWPNSXFYHEEJY-ZIAGYGMSSA-N 292.423 4.516 0 50 CJAA C[C@@H]1C[C@@H]2CC=CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21 328578094 ZQMCWQZAHRBPQS-DVEALZNXSA-N 288.475 4.802 0 50 CJAA C[P@@](=O)(Nc1cccc(F)c1)Oc1ccc(Cl)cc1 203268 LJFQZZIULHKNEI-IBGZPJMESA-N 299.669 4.793 0 50 CJAA Cc1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1C 4610888 GZMAOCWDYLDMKR-UHFFFAOYSA-N 294.181 4.863 0 50 CJAA Brc1ccc(-c2nccc3ccccc23)cc1 16698258 KKFQHKICIHIVKP-UHFFFAOYSA-N 284.156 4.664 0 50 CJAA CCCCCCOC(=O)/C=C(\C)OCCCCCC 17322481 UKANBCBFIIULMH-CCEZHUSRSA-N 270.413 4.611 0 50 CJAA O=C(c1ccc(Cl)cc1)c1cc2ccccc2s1 408996 UTMDAEJRQMQASM-UHFFFAOYSA-N 272.756 4.786 0 50 CJAA O=C(Nc1cccc(Cl)c1)c1ccc2ccccc2c1 455457 SUCIWLQISTVUAL-UHFFFAOYSA-N 281.742 4.746 0 50 CJAA CCCC(=O)Nc1cccc(-c2nc3ccccc3s2)c1 884877 MXYKFBCHEUCDHV-UHFFFAOYSA-N 296.395 4.702 0 50 CJAA CCCCc1ccc(NC(=O)c2ccccc2C)cc1 1909375 GKVTWFKGBWGHBB-UHFFFAOYSA-N 267.372 4.590 0 50 CJAA CCCCCCC1OCC2(CO1)[C@@H](C)CC(C)=C[C@H]2C 4025070 FSRWFTIZCGZULM-VEZWFGLTSA-N 280.452 4.938 0 50 CJAA biogenic Clc1ccc(-c2ccc(CNC3CC3)o2)c(Cl)c1 6697779 ANZJWTLGYDUUJU-UHFFFAOYSA-N 282.170 4.505 0 50 CJAA CCOc1ccccc1NC(=O)N([C@@H](C)CC)[C@@H](C)CC 6698370 DAWPNSXFYHEEJY-KBPBESRZSA-N 292.423 4.516 0 50 CJAA Nc1ccc2ccccc2c1-c1nccc2ccccc12 45028200 OYLNFFGFQUEPML-UHFFFAOYSA-N 270.335 4.637 0 50 CJAA C[C@]12CCC[C@@H]1[C@@H]1C(=O)C[C@H]3C[C@H](F)CC[C@@]3(C)[C@@H]1CC2 257345737 HHRNEBJGKOZABS-PEWNBIDMSA-N 292.438 4.936 0 50 CJAA Fc1cc(Cl)cc(Cl)c1OCc1ccccc1 261493996 NNGOAJLGMDLRQG-UHFFFAOYSA-N 271.118 4.712 0 50 CJAA CCc1nc2ccccc2n1Cc1ccc(C(C)(C)C)cc1 1214612 QYRWHLMUGMCPIY-UHFFFAOYSA-N 292.426 4.945 0 50 CJAA c1ccc(COc2ccc(OCc3ccccc3)cc2)cc1 992830 DYULYMCXVSRUPB-UHFFFAOYSA-N 290.362 4.845 0 50 CJAA biogenic,in-vitro FC(F)(F)c1cccc(-c2noc(C3CCCCC3)n2)c1 1213224 BFWKTFHOTJJBNT-UHFFFAOYSA-N 296.292 4.803 0 50 CJAA CC(C)[C@H](NCc1ccccc1)c1cc2ccccc2o1 170625058 OOJVVWCNDUEOOM-IBGZPJMESA-N 279.383 4.920 0 50 CJAA Cc1ccnc(Nc2nc(-c3ccc(F)c(C)c3)cs2)c1 70736 SLYUYNMBDHBAQI-UHFFFAOYSA-N 299.374 4.705 0 50 CJAA Cc1ccc(NC(=O)Oc2ccc(Cl)cc2)cc1Cl 397283 IYSUGEINRNBGHS-UHFFFAOYSA-N 296.153 4.913 0 50 CJAA COc1ccc(NC(=O)Oc2cc(C(C)C)ccc2C)cc1 399665 LWQLIIOSCPUZLP-UHFFFAOYSA-N 299.370 4.738 0 50 CJAA CC(=O)c1cc2c(cc1C)C(C)(C)[C@@H](C)CC2(C)C 1323081 DNRJTBAOUJJKDY-LBPRGKRZSA-N 258.405 4.793 0 50 CJAA biogenic,in-vitro C[C@]12CC[C@@H]3[C@H](CC=C4CCCC[C@]43C)[C@H]1CCC2=O 3054093 AFGDPPHTYUQKOF-RTYCURFASA-N 272.432 4.908 0 50 CJAA COc1ccc2ccccc2c1CN[C@H](C)c1ccccc1 4695082 FUWCPLHZWRKDKU-OAHLLOKOSA-N 291.394 4.699 0 50 CJAA CC[C@@H](C)c1ccccc1NC(=O)COc1cccc(C)c1 465212 QNFBAEYZTPPQNH-OAHLLOKOSA-N 297.398 4.526 0 50 CJAA c1ccc(-c2nc3ccccn3c2-c2ccccc2)cc1 125850 POFIDBQBUSOODV-UHFFFAOYSA-N 270.335 4.668 0 50 CJAA Cc1cc(C)c(NC(=O)c2ccc(C)c(C)c2)c(Cl)c1 98225 ITYLEFGBNMIVMK-UHFFFAOYSA-N 287.790 4.826 0 50 CJAA O=C1CCC/C=C/CCC[C@@H]1Sc1ccccc1 347932 ZKBWYACTIRITFF-PYKQWIPUSA-N 260.402 4.627 0 50 CJAA Clc1ccc(C2SCCCS2)cc1Cl 376675 WELZIMUMKPCQQK-UHFFFAOYSA-N 265.230 4.862 0 50 CJAA c1ccc(C2=NN(c3ccccc3)[C@@H](c3ccco3)C2)cc1 3898807 SGKDQJSXKQUIEL-GOSISDBHSA-N 288.350 4.635 0 50 CJAA Cc1ccc(-c2csc(Nc3ncccc3C)n2)cc1 6267173 MUCKHYSYDCGXCZ-UHFFFAOYSA-N 281.384 4.566 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2O 13408931 QUKZBUCPOSYYFO-IZGRHMBUSA-N 276.464 4.780 0 50 CJAA C[C@H]1CCC[C@@H](C)N1CCNc1cccc2ccccc12 71771283 GTGYTXLFDPHOCE-IYBDPMFKSA-N 282.431 4.515 0 50 CJAA CCc1ccc(-c2nc(-c3ccccc3Cl)no2)cc1 296013 KFDGLCANDOMTLM-UHFFFAOYSA-N 284.746 4.619 0 50 CJAA Cc1ccc(NC(=O)c2ccc(C)cc2Cl)c(C)c1 458019 XMBVKIWWSVGJJT-UHFFFAOYSA-N 273.763 4.518 0 50 CJAA O=C(Nc1ccc2ccccc2c1)Nc1ccc(F)cc1F 6741945 ATDLSZDHOIZAEK-UHFFFAOYSA-N 298.292 4.762 0 50 CJAA O=C1NC2(CCCCC2)c2ccccc2N1c1ccccc1 71771447 WALZKNLSZRGWNC-UHFFFAOYSA-N 292.382 4.707 0 50 CJAA C[C@H](O)c1ccc2c(ccn2[Si](C)(C)C(C)(C)C)c1 575442742 QGLGBFPNWOYNGQ-LBPRGKRZSA-N 275.468 4.548 0 50 CJAA CC(C)Nc1nc(-c2ccccc2Cl)nc2ccccc12 102191 KLUHBNLEFHYBLJ-UHFFFAOYSA-N 297.789 4.771 0 50 CJAA Cc1cc(F)ccc1C(=O)Nc1cccc(Cl)c1Cl 1063296 GVAORACCOLPYBI-UHFFFAOYSA-N 298.144 4.693 0 50 CJAA Cc1cc(Cl)cc(C)c1OCCCCN1CCCCC1 2903210 CRVRDSKZPKVDEN-UHFFFAOYSA-N 295.854 4.602 0 50 CJAA COc1ccccc1NC(=O)Nc1cc(C(C)C)ccc1C 399281 YIOZSFNDGMKRKF-UHFFFAOYSA-N 298.386 4.771 0 50 CJAA CCc1cccc(CC)c1NC(=O)[C@@H]1C[C@@H]1c1ccccc1 1115304 HUPVUUMMENQYNW-QZTJIDSGSA-N 293.410 4.554 0 50 CJAA CC(=O)c1ccccc1-c1ccc2cc(Cl)ccc2n1 32561030 RULRZKBVQLWPBN-UHFFFAOYSA-N 281.742 4.758 0 50 CJAA C1CCC(CN2CCC[C@H](C3CCCCC3)C2)CC1 1196409773 JMADKYDWRNWIGH-SFHVURJKSA-N 263.469 4.859 0 50 CJAA CCCCCCOC(=O)Nc1ccc(SC)cc1 2172876 IFOYVNFDMDMLDU-UHFFFAOYSA-N 267.394 4.537 0 50 CJAA Cc1ccccc1-c1cc(C(=O)O)c2cc(Cl)ccc2n1 2521248 XJIIWWXZEKPFPP-UHFFFAOYSA-N 297.741 4.562 0 50 CJAA CC(C)SCCCCOc1ccccc1Cl 2880424 DEBIQVKXMIKPRV-UHFFFAOYSA-N 258.814 4.641 0 50 CJAA Cc1ccccc1NC(=O)Nc1ccc(Cl)cc1Cl 6742385 JCHNFYFXUURBAG-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA Clc1cc(Br)ccc1OCc1ccccc1 44583857 RUVDUIQMBVBZFS-UHFFFAOYSA-N 297.579 4.682 0 50 CJAA in-vitro CCC1CCC(N(C(=O)CC2CCCC2)C2CC2)CC1 170598072 FJFQVAWRWUQFJP-UHFFFAOYSA-N 277.452 4.527 0 50 CJAA Cc1cccc(-c2noc(-c3ccc4ccccc4c3)n2)c1 516049 ZWUJBZIZNOGKBF-UHFFFAOYSA-N 286.334 4.865 0 50 CJAA Cc1ccc(-c2csc(Nc3ccccn3)n2)cc1C 5043416 UGWJEQKHKDRNON-UHFFFAOYSA-N 281.384 4.566 0 50 CJAA Cc1nc(Cl)c2c(-c3ccc(F)cc3)c(C)sc2n1 19953593 CPQCFGUVQVCQEK-UHFFFAOYSA-N 292.766 4.768 0 50 CJAA CCN(C(=S)SCc1cccs1)c1ccccc1 22018405 XNNCPNOSBOVCIP-UHFFFAOYSA-N 293.482 4.793 0 50 CJAA C1=C(C2=C[C@@H]3CC[C@@H]4CC[C@@H]2[C@@H]34)[C@@H]2CC[C@@H]3CC[C@H]1[C@@H]32 216398514 CHNDIBFBKLOVKW-MMJHFMQUSA-N 266.428 4.971 0 50 CJAA CCN(CC)CCN1c2ccccc2Sc2ccccc21 1286 LURMIKVZJSMXQE-UHFFFAOYSA-N 298.455 4.631 0 50 CJAA in-man CC[C@H](C)Nc1nc(-c2ccccc2F)nc2ccccc12 215377 MOGJIFVCGVKMHW-LBPRGKRZSA-N 295.361 4.646 0 50 CJAA O=C(Nc1ccccc1F)Oc1ccc2ccccc2c1 1752767 JYFJCVDGMIZZOU-UHFFFAOYSA-N 281.286 4.590 0 50 CJAA Brc1cccc2c1sc1ccccc12 2583661 GJXAVNQWIVUQOD-UHFFFAOYSA-N 263.159 4.817 0 50 CJAA O=C(Nc1cccc2ccccc12)[C@H]1C[C@@H]1c1ccccc1 4012003 ICMJCVZZZLSESN-MSOLQXFVSA-N 287.362 4.582 0 50 CJAA CCCC[C@@H](O)C(c1ccc(C)cc1)c1ccc(C)cc1 5793102 GEOXHGRNTMEAJB-LJQANCHMSA-N 282.427 4.986 0 50 CJAA Cc1ccc(C)c(CSCC[Si](C)(C)C)c1 725246284 TVTPVGIAQGURAF-UHFFFAOYSA-N 252.499 4.875 0 50 CJAA Cc1coc2cc3oc(=O)cc(-c4ccccc4)c3cc12 95234 XGWRPHNTNZIVAY-UHFFFAOYSA-N 276.291 4.515 0 50 CJAA biogenic Cc1cc(C)cc(NC(=O)c2oc3ccccc3c2C)c1 4858199 ODXFPXSGFBBQTR-UHFFFAOYSA-N 279.339 4.610 0 50 CJAA CCc1ccc(Nc2nc(-c3ccccn3)cs2)cc1 5064875 RHSWRWFOGMETJU-UHFFFAOYSA-N 281.384 4.511 0 50 CJAA C[C@@]12CCC[C@@H]1[C@H]1C(=O)C=C3CCCC[C@@]3(C)[C@@H]1CC2 5275709 ZGSPYMZVGOJUKV-SIZVQLJJSA-N 272.432 4.908 0 50 CJAA Cc1ccccc1N[C@@H]1C[C@@H](C)Nc2c(C)cccc21 27702 PYQLHHXQFQICHB-RHSMWYFYSA-N 266.388 4.661 0 50 CJAA Cc1cccc(NC(=O)CCC2CCCCC2)c1C 311408 HVNCHWGNNCKZSB-UHFFFAOYSA-N 259.393 4.602 0 50 CJAA O=C(Nc1ccc2c(c1)oc1ccccc12)c1cccs1 4538903 ZJADBGREJCGGKU-UHFFFAOYSA-N 293.347 4.900 0 50 CJAA CCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1C 4554524 BRRPRBDJPVVCJR-UHFFFAOYSA-N 296.395 4.620 0 50 CJAA O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccsc1 16623997 RPRMGVPLFIELFP-UHFFFAOYSA-N 294.379 4.744 0 50 CJAA Cc1ccc(NC(=O)Nc2ccccc2C(C)(C)C)cc1 370867 GXWQXEUAIXBAKU-UHFFFAOYSA-N 282.387 4.937 0 50 CJAA O=C(Nc1ccc(-c2ccccc2)cc1)c1cccc(F)c1 572831 XOCSWXPXMZTCJY-UHFFFAOYSA-N 291.325 4.745 0 50 CJAA Cc1ccccc1C(=O)N[C@@H](C)c1ccc2ccccc2c1 1108970 PNLGQULYJADVGW-HNNXBMFYSA-N 289.378 4.639 0 50 CJAA CCCc1sc(N)nc1-c1ccc(Cl)c(Cl)c1 1170974 JGQXNLNGFONLHX-UHFFFAOYSA-N 287.215 4.652 0 50 CJAA O=C(c1cc(Cl)cc(Cl)c1)c1ccc(F)c(F)c1 4254408 WCYWSAOVPGUZPN-UHFFFAOYSA-N 287.092 4.503 0 50 CJAA CCN(CC[C@H](C)c1ccc(C)o1)Cc1ccccc1 22077720 QFMLRQKKMIBKIM-HNNXBMFYSA-N 271.404 4.604 0 50 CJAA CC(C)n1ccnc1-c1ccc([C@@H](C)N2CCCCC2)cc1 426705913 VXXFGLIPQNGAGY-MRXNPFEDSA-N 297.446 4.678 0 50 CJAA Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC1CCCCC1 206982 UEUQYLXESARPGR-GOSISDBHSA-N 282.431 4.776 0 50 CJAA CC[C@@H](C)c1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1 375773 KGSGDBYPEAIYMJ-YGLIYXGISA-N 297.373 4.991 0 50 CJAA O=C(Nc1c(Cl)cccc1Cl)OCc1ccccc1 396806 PVCZHYQQUAVGJG-UHFFFAOYSA-N 296.153 4.742 0 50 CJAA CC(C)(C)c1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1 2886366 ZHCACKNMSDVDKZ-UHFFFAOYSA-N 296.345 4.840 0 50 CJAA Cc1cc(N2C[C@@H](C)C[C@H](C)C2)nc2cc(Cl)ccc12 35337239 FGMXYMYOSVYBPL-RYUDHWBXSA-N 288.822 4.679 0 50 CJAA CCc1ccc(-c2ccc(Br)cc2)cc1 49588454 OARBGVNQCYYPKT-UHFFFAOYSA-N 261.162 4.679 0 50 CJAA in-vitro C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](c1ccc(O)cc1)(C3)C2 1083104387 TWSBXJSZMPALGE-MHCYPSPTSA-N 256.389 4.640 0 50 CJAA C[C@H](CNCc1ccc2c(c1)CCCC2)C1CCCCC1 2325769780 LZYVIWFYCBPUKO-MRXNPFEDSA-N 285.475 4.871 0 50 CJAA O=C(Nc1cccc(F)c1)Nc1ccc(Cl)c(Cl)c1 246590 MKUDVDNZANIVDJ-UHFFFAOYSA-N 299.132 4.777 0 50 CJAA CCCN(CCC)C(=O)Nc1ccc(Cl)cc1Cl 396344 YLIDAIFEEPNIMC-UHFFFAOYSA-N 289.206 4.647 0 50 CJAA Clc1ccc2c(Oc3ccccc3)ccnc2c1 34309973 MCZMMMMRPAAMQX-UHFFFAOYSA-N 255.704 4.681 0 50 CJAA CCCOc1nc(-c2ccccc2)cc(-c2ccccc2)n1 2493740 UKMZFTYDZQPPBI-UHFFFAOYSA-N 290.366 4.599 0 50 CJAA CCC[C@H](Sc1ccccc1)n1nc2ccccc2n1 5310934 UHLWDIWPHCIGSM-INIZCTEOSA-N 283.400 4.522 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)Nc2ncccc2C)cc1 6715227 CAQFZPOWMOJOJP-LBPRGKRZSA-N 283.375 4.548 0 50 CJAA CCN(CC)CCCOC1(c2ccccc2)CCCCC1 96026690 ZPDNWIWSKRHBFP-UHFFFAOYSA-N 289.463 4.595 0 50 CJAA CSC(=S)N1c2ccccc2Sc2ccccc21 406774 PTPBVZKVOPJDED-UHFFFAOYSA-N 289.450 4.937 0 50 CJAA Cc1ccc(C(=O)N(Cc2ccccc2)C(C)(C)C)cc1C 1119854 XSAFWLSVJWBWFD-UHFFFAOYSA-N 295.426 4.744 0 50 CJAA CC1(C)Nc2ccccc2-c2c1ssc2=S 2557098 QAHMULIRAAEXKJ-UHFFFAOYSA-N 265.428 4.867 0 50 CJAA O=C1CCCCCCCCCC[C@H]1C(=O)c1ccccc1 19926347 KYKFKHJDOGHZIA-QGZVFWFLSA-N 286.415 4.969 0 50 CJAA C[C@@H]1C[C@H]2CC=CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21 328578095 ZQMCWQZAHRBPQS-GSDNACIXSA-N 288.475 4.802 0 50 CJAA Cc1ccc(-c2cc3nc(C)cc(-c4ccccc4)n3n2)cc1 208603 GDBGHBXQRJUTRP-UHFFFAOYSA-N 299.377 4.680 0 50 CJAA N[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 2510873 SRPXSILJHWNFMK-MEDUHNTESA-N 292.209 4.919 0 50 CJAA biogenic,world Cc1cccc(Oc2ccc(Br)cc2)c1 163608517 VGVLTYOOUFGXQH-UHFFFAOYSA-N 263.134 4.550 0 50 CJAA Cn1nc(-c2ccccc2Cl)c2cc(Cl)ccc21 2325901655 QZIMUVXXFBUJKW-UHFFFAOYSA-N 277.154 4.547 0 50 CJAA Cc1ccc(NC(=O)Nc2ccc(Cl)cc2C)c(C)c1 395431 VLAGUGLDACPTON-UHFFFAOYSA-N 288.778 4.909 0 50 CJAA Fc1ccccc1OCCCCCOc1ccccc1F 2880549 SIHMOXDFNJGAII-UHFFFAOYSA-N 292.325 4.593 0 50 CJAA Cc1ccccc1-c1nc(-c2ccccc2)cs1 8225686 SZGNEJOKDCWVJG-UHFFFAOYSA-N 251.354 4.786 0 50 CJAA Cc1cc(-c2ccc(OCc3ccccc3)cc2)ccc1O 65340633 KWJYGJDDTZNRHB-UHFFFAOYSA-N 290.362 4.947 0 50 CJAA Cc1cc(C=O)ccc1-c1cccc(C(C)(C)C)c1 725269250 IEWHBXOZHRQIAP-UHFFFAOYSA-N 252.357 4.772 0 50 CJAA c1ccc2nc(-c3nc4ccccc4s3)ccc2c1 78993 UUEGANDSQCTZQT-UHFFFAOYSA-N 262.337 4.512 0 50 CJAA Cc1cc(Cl)ccc1OC(=O)c1cc2ccccc2o1 122547 ICMHUMRGTLVAKH-UHFFFAOYSA-N 286.714 4.614 0 50 CJAA c1ccc2c(c1)c1ccccc1n2CCCN1CCCCC1 2497165 KBHCNMNFHFXLCM-UHFFFAOYSA-N 292.426 4.671 0 50 CJAA Clc1cc(Cl)cc(Nc2cccc3nccnc23)c1 2987867 RZPZWTNRZPYVML-UHFFFAOYSA-N 290.153 4.680 0 50 CJAA C[C@@]12CCC[C@@H]1[C@H]1C(=O)C=C3CCCC[C@]3(C)[C@@H]1CC2 25545442 ZGSPYMZVGOJUKV-LIEJCIORSA-N 272.432 4.908 0 50 CJAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]3[C@@H](O)CC[C@@]3(C)CC[C@H]12 36370821 LFYXIRUBYZVZTH-RTAVLQBUSA-N 276.464 4.780 0 50 CJAA CC(C)Oc1ccc(Br)c(Cl)c1Cl 261494241 SMVOQISQORQDMR-UHFFFAOYSA-N 283.980 4.543 0 50 CJAA Cc1ccc(-c2csc(Nc3ccc(O)cc3)n2)cc1C 271661 BTACCJBQFZFTKK-UHFFFAOYSA-N 296.395 4.876 0 50 CJAA O=C(Oc1ccc(C2CCCCC2)cc1)c1ccccc1 281603 CVFOOITZUMFCJZ-UHFFFAOYSA-N 280.367 4.954 0 50 CJAA CCc1cccc(C)c1NC(=O)[C@H](C)Sc1ccccc1 470071 LBLRMKPYPGPMAH-AWEZNQCLSA-N 299.439 4.677 0 50 CJAA O=C(COc1ccc2ccccc2c1)c1ccc(Cl)cc1 476863 LDJONTIYHDHRBF-UHFFFAOYSA-N 296.753 4.755 0 50 CJAA O=C(Nc1ccccc1)c1ccc(-c2cccc(Cl)c2)o1 1186835 PGRFKRTXGFPWNX-UHFFFAOYSA-N 297.741 4.852 0 50 CJAA Cc1ccc([C@H](C)CCC[C@H]2C=CC(=O)CC2)cc1 45071653 DOFWKGUTKZRWQI-CVEARBPZSA-N 256.389 4.804 0 50 CJAA CCc1nn2c(-c3ccccc3)ccnc2c1-c1ccccc1 67640813 APLFIOVJFOGQGB-UHFFFAOYSA-N 299.377 4.626 0 50 CJAA Clc1nc(Cl)c2c(-c3cccs3)csc2n1 95117774 CULKNUZFOKJBKR-UHFFFAOYSA-N 287.196 4.727 0 50 CJAA Oc1ccc2c(c1-c1c(O)ccc3c1CCCC3)CCCC2 2576980 UTXIFKBYNJRJPH-UHFFFAOYSA-N 294.394 4.522 0 50 CJAA in-vitro CC(C)c1ccc(NC(=O)Nc2ccccc2F)cc1 3437907 FEVWAGIXGVLGLN-UHFFFAOYSA-N 272.323 4.593 0 50 CJAA CC(C)(C)[C@@H]1C=C([C@@H]2CC(=O)S[C@H]2C(C)(C)C)CS1 334453 PIYNOZQOWXPLOV-SGMGOOAPSA-N 298.517 4.769 0 50 CJAA Cc1n[nH]c2nc3ccc(Cl)cc3c(-c3ccccc3)c12 507576 MZDUNTIBQSGAKG-UHFFFAOYSA-N 293.757 4.740 0 50 CJAA Cc1cccc(-c2nc(-c3ccccc3)cs2)c1 60055967 QTYZJFDPFQNIML-UHFFFAOYSA-N 251.354 4.786 0 50 CJAA CCN1CC[C@H](c2ccccc2)[C@H](c2cccc(C)c2)C1 96027626 QYTDPEDVPXCAKK-UXHICEINSA-N 279.427 4.588 0 50 CJAA c1ccc2sc(CCc3nc4ccccc4s3)nc2c1 167342 RBXSJZVTIQDHKO-UHFFFAOYSA-N 296.420 4.691 0 50 CJAA O=C(Nc1ccccc1Cl)c1ccc2ccccc2c1 357248 OTZZLIZWFQIEGC-UHFFFAOYSA-N 281.742 4.746 0 50 CJAA C[C@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)C(C)(C)C 409077 CJJNQSWKRSMGFK-QMMMGPOBSA-N 289.206 4.550 0 50 CJAA CSc1ccc(N[C@H](C)CCc2ccc(O)cc2)cc1 4981657 JBUNALLKGPRFFS-CYBMUJFWSA-N 287.428 4.547 0 50 CJAA Cc1cc(C)c(NC(=O)c2ccc(OC(C)C)cc2)c(C)c1 6151944 OTJTZSAQQQEBSY-UHFFFAOYSA-N 297.398 4.651 0 50 CJAA CC(C)=CCC/C(C)=C/Cc1c(O)cc(C)cc1O 222504457 MISXGGZQFZIVMF-MDWZMJQESA-N 260.377 4.641 0 50 CJAA in-vitro C[C@]12CC=C3[C@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2 257345850 LDYHCFGSWQBJQA-SWOJGRPISA-N 272.432 4.908 0 50 CJAA c1cc2c(cc1C1CCCCC1)c1c3n2CCN[C@@H]3CCC1 1248848 AUXCHYJDVJZEPG-GOSISDBHSA-N 294.442 4.670 0 50 CJAA in-vitro CC(C)C(NC(=O)c1ccc(-c2ccccc2)cc1)C(C)C 2843575 OFYPBLZZBDVUFN-UHFFFAOYSA-N 295.426 4.764 0 50 CJAA CC[C@@H](NC(=O)c1oc2ccccc2c1C)c1ccccc1 6699430 NGXXETASDIZPIR-MRXNPFEDSA-N 293.366 4.622 0 50 CJAA c1ccc(Cc2nc3cc4c(cc3o2)Cc2ccccc2-4)cc1 71771024 YRTLWBYJFZJTQG-UHFFFAOYSA-N 297.357 4.990 0 50 CJAA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[C]1[CH][CH][C]2C=CC=C[C]21 100032772 GFSIHFJDDSLUAW-ALKREAHSSA-N 253.409 4.966 0 50 CJAA CC1(C)[C@@H]2C(c3ccccc3)(c3ccccc3)N=N[C@]21C 100671775 DTAVNRPFJNKEOU-FUHWJXTLSA-N 276.383 4.811 0 50 CJAA O=C(Nc1ccccc1-c1ccccc1)c1ccc(F)cc1 432049 AFPXDAVMISPLPL-UHFFFAOYSA-N 291.325 4.745 0 50 CJAA C[C@H]1CC[C@@H](C)c2c1[nH]c1ccc(Br)cc21 675075546 AAMIKUZHKRWNLQ-BDAKNGLRSA-N 278.193 4.931 0 50 CJAA O=C(Nc1cc(F)ccc1F)Nc1cccc2ccccc12 398336 NJQJHSAHOFEULX-UHFFFAOYSA-N 298.292 4.762 0 50 CJAA O=C(CSc1cccs1)Nc1cccc2ccccc12 472902 SOXJKSPOXFCCHL-UHFFFAOYSA-N 299.420 4.632 0 50 CJAA CN(C(=O)Oc1ccc(C(C)(C)C)cc1)c1ccccc1 616241 OICHJZBXSCSCLW-UHFFFAOYSA-N 283.371 4.619 0 50 CJAA CC1(C)O[C@H]2CCCCc3ccc(cc3)CCCC[C@@H]2O1 4795283 KPUHQKJGBAIULH-ROUUACIJSA-N 288.431 4.646 0 50 CJAA CCc1ccc(-c2csc(NCc3ccco3)n2)cc1 4865672 MBOUMNBUQXTCAG-UHFFFAOYSA-N 284.384 4.578 0 50 CJAA Cc1nc(SCc2ccco2)c2oc3ccccc3c2n1 5185989 KECNRNRLAGCNOW-UHFFFAOYSA-N 296.351 4.570 0 50 CJAA C[C@@H]1CC2(C[C@@H](C)C1=CC1([Si](C)(C)C)CC1)OCCO2 169829244 OSWRMIOOUYBUEL-ZIAGYGMSSA-N 294.511 4.594 0 50 CJAA CC(C)CCn1c(-c2ccccc2)nc2ccccc21 238946 HKWDWWLIAOABMA-UHFFFAOYSA-N 264.372 4.749 0 50 CJAA Cc1ccc(-c2csc(-c3ccc(O)cc3)n2)c(C)c1 453349 USLCMRFNEKUVDN-UHFFFAOYSA-N 281.380 4.800 0 50 CJAA Cc1cccc(Cn2c(C(C)C)nc3ccccc32)c1 468917 SUWBWUHJZLBQLT-UHFFFAOYSA-N 264.372 4.516 0 50 CJAA CCSc1ccccc1C(=O)Nc1ccc(CC)cc1 621257 QXVCODOMDICNNX-UHFFFAOYSA-N 285.412 4.613 0 50 CJAA CCc1cccc(C)c1NC(=O)c1ccccc1SC 1059238 MJYPANXDDKVICR-UHFFFAOYSA-N 285.412 4.532 0 50 CJAA c1ccc(COc2c3c(nc4ccccc24)CCCC3)cc1 1165654 IUXHPYSLCKUSPG-UHFFFAOYSA-N 289.378 4.693 0 50 CJAA Clc1cccc(CN2CCCCCCC2)c1Cl 4977795 CZENOFBCBKRUBD-UHFFFAOYSA-N 272.219 4.760 0 50 CJAA S=c1[nH]c2ccccc2n1Cc1cccc2ccccc12 5927653 UZSHCLFKEZZQDY-UHFFFAOYSA-N 290.391 4.900 0 50 CJAA O=C(Nc1ccc(F)cc1)Oc1ccc2ccccc2c1 399801 AWLSKMDTOSGPEO-UHFFFAOYSA-N 281.286 4.590 0 50 CJAA CCCCN(Cc1ccccc1)c1cccc(C)c1 2525190 IVPGBARNBSACEL-UHFFFAOYSA-N 253.389 4.802 0 50 CJAA Clc1ccc2nc(NCc3ccccc3)sc2c1 3887653 FGUYDZANGPMTNM-UHFFFAOYSA-N 274.776 4.562 0 50 CJAA Cc1ccc(-c2csc(Nc3ccc(Cl)cn3)n2)o1 5064822 HOWNKPIECNZHLK-UHFFFAOYSA-N 291.763 4.504 0 50 CJAA Cc1ccc(NC(=O)Oc2ccc(Cl)cc2)cc1C 397299 MCJWHDSZMWRIRE-UHFFFAOYSA-N 275.735 4.568 0 50 CJAA CCCCNCCCCOc1ccccc1C(C)(C)C 2899112 UHLBLTJRFPQPCH-UHFFFAOYSA-N 277.452 4.533 0 50 CJAA O=C(OCc1ccco1)c1sc2ccccc2c1Cl 4727763 LANXHHDDJOADFM-UHFFFAOYSA-N 292.743 4.505 0 50 CJAA Clc1cc(Br)cc(OCc2ccccc2)c1 65337292 PKROBCVIFMCNTC-UHFFFAOYSA-N 297.579 4.682 0 50 CJAA in-vitro Cc1cc(C)cc(C[C@H](C)Cc2nc3ccccc3[nH]2)c1 35492 JOLKNSONKNVZLN-HNNXBMFYSA-N 278.399 4.601 0 50 CJAA c1cc2c3c(cccc3c1)[C@@H](SCCc1ccncc1)C2 284488 DTETXBWQJNQJAJ-SFHVURJKSA-N 291.419 4.808 0 50 CJAA Cc1cc(SCC(=O)c2cccs2)nc2ccccc12 616720 VXEOVLOPEUFQBB-UHFFFAOYSA-N 299.420 4.580 0 50 CJAA CC(C)(C)c1ccccc1OCCCCCN1CCCC1 2497228 RWYLSDBVIHCLTE-UHFFFAOYSA-N 289.463 4.629 0 50 CJAA c1ccc2c(SCCc3ccncc3)cccc2c1 184799 FGNDGRRMVWYHMS-UHFFFAOYSA-N 265.381 4.570 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)c2ccccc2F)cc1 311727 UAJUSLYBKINPAN-LBPRGKRZSA-N 271.335 4.592 0 50 CJAA Cc1ccc(NC(=O)c2cccc3ccccc23)c(C)c1 484122 ZHOMZCPANLZYOF-UHFFFAOYSA-N 275.351 4.709 0 50 CJAA C1CCC(P(N2CCCCC2)N2CCCCC2)CC1 86012812 ZVEDQWBWJRJTBO-UHFFFAOYSA-N 282.412 4.603 0 50 CJAA CCCC[C@H]1CCCN1C(=O)c1cccc(-c2ccco2)c1 218815581 HKJHUDLZOVRLSK-KRWDZBQOSA-N 297.398 4.741 0 50 CJAA CC(C)N(C(=O)Nc1ccc(Cl)cc1)C1CCCCC1 396367 ZPOGIWAFVKKOKT-UHFFFAOYSA-N 294.826 4.915 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)C2CCCCC2)cc1 409038 WTKPSEYOHHQRSA-ZDUSSCGKSA-N 259.393 4.719 0 50 CJAA CCCCC[C@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 2059519 BVMCRZULMQCYHP-JTQLQIEISA-N 288.218 4.692 0 50 CJAA CCCCc1c(C)nc2ccc(OC)cc2c1Cl 2495171 DYEHCJDPNCVOSH-UHFFFAOYSA-N 263.768 4.548 0 50 CJAA C[C@H](NCc1ccccc1)c1cccc2ccccc12 2558700 GOOYPHDQKHMZHR-HNNXBMFYSA-N 261.368 4.691 0 50 CJAA CCCCNCCCCOc1ccc(C(C)C)c(C)c1 3000812 GMMRKYAUWVGRLN-UHFFFAOYSA-N 277.452 4.667 0 50 CJAA CCc1cc2c(cc1COC(C)=O)C(C)(C)CCC2(C)C 4530931 QVHSZFPTIRAMNM-UHFFFAOYSA-N 288.431 4.661 0 50 CJAA CCCCc1ccc(NC(=S)Nc2ccc(C)cn2)cc1 6629414 KXBHJGHWWMSLEC-UHFFFAOYSA-N 299.443 4.542 0 50 CJAA Cc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@H](c1cccc(Cl)c1)N2 35360427 QGNXKIRWSQZUJN-FHLIZLRMSA-N 299.801 4.893 0 50 CJAA CC1(CC(=O)N2CCCC3(CCCCC3)C2)CCCC1 622367437 LSIURISJMBXBNK-UHFFFAOYSA-N 277.452 4.530 0 50 CJAA O=C(Nc1ccsc1Cl)c1cccn1C1CCCC1 189494085 DMNWVQWPAUTLIG-UHFFFAOYSA-N 294.807 4.570 0 50 CJAA Cc1cccc(N(C)Cc2ccccc2C(F)(F)F)c1C 1653190456 LPFXBGSOGWLAFP-UHFFFAOYSA-N 293.332 4.959 0 50 CJAA Fc1ccccc1-c1ccc(-c2nc3ccccc3[nH]2)o1 1875390141 JWQVZAJEOSIAQL-UHFFFAOYSA-N 278.286 4.629 0 50 CJAA O=C(Nc1ccccc1-c1ccccc1)c1cccs1 148180 KULQTJVFOBIWAQ-UHFFFAOYSA-N 279.364 4.667 0 50 CJAA O=C(Oc1ccccc1)c1sc2ccccc2c1Cl 198875 SRWZAYXHEJPBEE-UHFFFAOYSA-N 288.755 4.774 0 50 CJAA O[C@@H](c1ccccc1)C(c1ccccc1)c1ccccc1 2037840 VNQNLCDOGBOKPL-FQEVSTJZSA-N 274.363 4.552 0 50 CJAA O=C(O)c1ccccc1C=C1c2ccccc2-c2ccccc21 3132665 KHAKIUANPMTDEA-UHFFFAOYSA-N 298.341 4.954 0 50 CJAA O=C(Nc1cccc(F)c1)c1ccc(-c2ccccc2)cc1 240990 BFZHXMWGHKNEIG-UHFFFAOYSA-N 291.325 4.745 0 50 CJAA CC(C)CCn1c(COc2ccccc2)nc2ccccc21 446708 ZEGZQPVODLSVKZ-UHFFFAOYSA-N 294.398 4.661 0 50 CJAA c1ccc(C2=Nc3ccccc3N=C3CCC[C@H]32)cc1 4962419 FTAJSFYJDQZFHC-CQSZACIVSA-N 260.340 4.694 0 50 CJAA CC(C)(C)C1CCC(NCCc2c[nH]c3ccccc23)CC1 4989355 CFZZVLPWOFAFRO-UHFFFAOYSA-N 298.474 4.905 0 50 CJAA COc1ccc(-c2cn(-c3ccc(C)cc3)c(=S)[nH]2)cc1 6390878 IMGCNYUXGPKBHR-UHFFFAOYSA-N 296.395 4.519 0 50 CJAA CSc1ccc(CN2CCCC[C@H]2c2cccnc2)cc1 6715460 NDVXKBWPODQJFN-SFHVURJKSA-N 298.455 4.531 0 50 CJAA Clc1ccc2c(c1)Cc1cc(Cl)cc([C@H]3CO3)c1-2 65748312 GVFBXSRAIWZONX-CQSZACIVSA-N 277.150 4.636 0 50 CJAA in-vitro CC[C@@H](C)c1ccc(SCCc2ccncc2)cc1 274104 QOFZYMCIWGNOJZ-CQSZACIVSA-N 271.429 4.930 0 50 CJAA COc1ccc(CNc2cccc(Cl)c2C)cc1C 279754 VFICMXOVVYYLBS-UHFFFAOYSA-N 275.779 4.578 0 50 CJAA Cc1ccc(NC(=O)Nc2cccc3ccccc23)cc1 395082 IPWHVEFFZGMDFD-UHFFFAOYSA-N 276.339 4.792 0 50 CJAA O=C(c1cc(F)cc(F)c1)c1ccc(Cl)c(Cl)c1 4254405 YSTCJYZVDWSLNG-UHFFFAOYSA-N 287.092 4.503 0 50 CJAA Cc1scc(-c2n[nH]c(=S)n2C2CCCCC2)c1C 6825324 BLXPHRSZKIGTNT-UHFFFAOYSA-N 293.461 4.791 0 50 CJAA Cc1cc(Cl)c(F)c(OCc2ccccc2)c1F 261493941 MGHHFLCFFUEYRY-UHFFFAOYSA-N 268.690 4.506 0 50 CJAA CC(C)CNC(=O)N1c2ccccc2Sc2ccccc21 91211 HQRZNZVMYRWUSJ-UHFFFAOYSA-N 298.411 4.655 0 50 CJAA COC(=O)c1sc2sc3ccccc3c2c1Cl 335728 YBXTUSBKFCAABM-UHFFFAOYSA-N 282.773 4.556 0 50 CJAA Cc1cc(C)cc(OC(=O)Nc2ccccc2Cl)c1 401489 FZWZYECHJDLRSK-UHFFFAOYSA-N 275.735 4.568 0 50 CJAA Cc1cc(C)c2c(c1)-c1cc(C)nn1[C@@H](c1cccs1)N2 818057 SDULUBXHKUKINE-KRWDZBQOSA-N 295.411 4.509 0 50 CJAA Oc1ccccc1[C@@H]1O[C@@H]2CCCC[C@H]2C2=CCCC[C@@H]21 4027064 OHGDLAIDNZPIJH-ILRDRHFLSA-N 284.399 4.749 0 50 CJAA biogenic COc1cc(C2CCCCC2)cc(C(C)(C)C)c1O 155489 WOEOEKWZDCBSTE-UHFFFAOYSA-N 262.393 4.746 0 50 CJAA Cc1cc(C)c2c(CCCCN)c(-c3ccccc3)[nH]c2c1 2534036 MORFFTZZRXSIHC-UHFFFAOYSA-N 292.426 4.733 0 50 CJAA C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3C(=O)CCC[C@]3(C)[C@@H]1CC2 5276504 AXMPUTNPYVTBSL-MYBOQGECSA-N 274.448 4.988 0 50 CJAA C[C@H]1COCc2cc3c(cc21)C(C)(C)[C@@H](C)C3(C)C 6037888 ONKNPOPIGWHAQC-RYUDHWBXSA-N 258.405 4.525 0 50 CJAA biogenic,in-vitro C[C@@H]1CC[C@@](C(=O)c2ccccc2)([Si](C)(C)C)C1 169832155 FAEXLINTDWWHPV-CZUORRHYSA-N 260.453 4.768 0 50 CJAA Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O 243048 DTGFDMHLQGULMA-UHFFFAOYSA-N 297.741 4.562 0 50 CJAA in-vitro c1cc2c3c(cccc3c1)[C@H](SCCc1ccncc1)C2 284485 DTETXBWQJNQJAJ-GOSISDBHSA-N 291.419 4.808 0 50 CJAA CCc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1 443929 FOKPTYZTKWWIQV-UHFFFAOYSA-N 293.288 4.520 0 50 CJAA CCCCCC(=O)OC/C=C(\C)CCC=C(C)C 2030905 ARVSCQUZFFSNKF-NTCAYCPXSA-N 252.398 4.803 0 50 CJAA C[Si](C)(C)c1cc(Cl)c(Cl)c(Cl)c1Cl 169816939 NLKMJSKRRGXHRD-UHFFFAOYSA-N 288.077 4.845 0 50 CJAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](C)[Si](C)(C)C 169831352 LJXHXWOSWZDKLL-KBUPBQIOSA-N 284.516 4.719 0 50 CJAA Cc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1C 149938 DIAVHLUOVTVKEF-UHFFFAOYSA-N 274.751 4.601 0 50 CJAA CCN(C(=O)c1ccccc1)c1cccc2ccccc12 155117 VDFFWCZPZAISEM-UHFFFAOYSA-N 275.351 4.507 0 50 CJAA CCCCOP(OCCCC)OCCCC 1641076 XTTGYFREQJCEML-UHFFFAOYSA-N 250.319 4.663 0 50 CJAA COc1ccc(Cl)cc1Cc1cc(Cl)ccc1OC 32273312 VKUIFKTUHLDCRV-UHFFFAOYSA-N 297.181 4.601 0 50 CJAA CC1(O)C[C@]23CCCCCCCCCC[C@@]2(CC(O)C3)C1 101050356 ZETHFQBLTNITIP-CSODTCANSA-N 294.479 4.573 0 50 CJAA Cc1ccc(C)c(NC(=O)c2ccc(Cl)c(Cl)c2)c1 250066 LMPGTDNYDZMXID-UHFFFAOYSA-N 294.181 4.863 0 50 CJAA c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1 1482064 JXJPYHDHJZJWRI-UHFFFAOYSA-N 279.427 4.695 0 50 CJAA in-man O=C(Nc1cccc(C(F)(F)F)c1)OC1CCCCC1 2163956 CQDBVSMNEKBBIN-UHFFFAOYSA-N 287.281 4.587 0 50 CJAA CCCCc1ccc(NC(=O)N2[C@H](C)CCC[C@H]2C)cc1 3086109 WCOXGIJCINOTLX-HUUCEWRRSA-N 288.435 4.824 0 50 CJAA CC(C)(C)c1ccccc1[C@@H](N)c1ccc(Cl)cc1 132603698 SLPFGRRTBSGFDL-INIZCTEOSA-N 273.807 4.686 0 50 CJAA CC(C)c1ccc(/C=C2/Sc3ccccc3NC2=O)cc1 71388 RMDHMPRDBCENLC-GZTJUZNOSA-N 295.407 4.895 0 50 CJAA Clc1ccc(Cl)c([C@H]2Cc3ccccc3N2)c1 3714998 UDLVPEDYRQWALH-CQSZACIVSA-N 264.155 4.703 0 50 CJAA in-vitro CCCOc1ccc(Br)c(Cl)c1Cl 261494499 ZCMGGFHZNYNQRD-UHFFFAOYSA-N 283.980 4.545 0 50 CJAA CC[C@H](c1ccccc1)c1nc(-c2ccc(Cl)cc2)no1 310992 WBQLSAIZOOZLGJ-OAHLLOKOSA-N 298.773 4.932 0 50 CJAA CCc1cccc(C)c1Nc1nc2ccccc2s1 404882 DAXZBMXOWWYMSA-UHFFFAOYSA-N 268.385 4.911 0 50 CJAA CSc1cccc(NC(=O)Nc2ccc(Cl)cc2)c1 448457 HUAPMPQNYOFGQT-UHFFFAOYSA-N 292.791 4.706 0 50 CJAA CCC(C)(C)c1ccc(OCC(=O)c2ccccc2)cc1 473954 VKQWPVJXRVBKEU-UHFFFAOYSA-N 282.383 4.636 0 50 CJAA COC(=O)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1F 97757098 NWYXMZMHAQZBGA-UHFFFAOYSA-N 286.346 4.577 0 50 CJAA Cc1cncc([C@H](C)Nc2cccc(OC3CCCC3)c2)c1 184436252 BGRZAVMAMQLPLH-HNNXBMFYSA-N 296.414 4.885 0 50 CJAA O=C(O)C[C@H]1CC[C@H](c2ccc3ccccc3c2)CC1 257358142 RWWHTPAGFIDBSJ-CTYIDZIISA-N 268.356 4.588 0 50 CJAA C[Si](C)(C)CCSCc1ccc(Cl)cc1 725246530 XZHYDARHOJFJRC-UHFFFAOYSA-N 258.890 4.911 0 50 CJAA c1ccc(-c2nc(-c3cccnc3)[nH]c2-c2ccccc2)cc1 49444 PTRXHNZMFWUITP-UHFFFAOYSA-N 297.361 4.806 0 50 CJAA Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1Cl 272208 WXABGWMWOMYZGI-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA Cc1ccc(C)c(C(=O)Nc2ccc(Cl)c(Cl)c2)c1 514754 IIQVTHPAWYUJDO-UHFFFAOYSA-N 294.181 4.863 0 50 CJAA O=C(Nc1ccccc1Cl)OC/C=C/c1ccccc1 1738605 KXAVOCQKQLQHKX-RMKNXTFCSA-N 287.746 4.602 0 50 CJAA CCCCSC(=O)Nc1c(C)cccc1CC 2166607 ALNLUKIJOCBJJU-UHFFFAOYSA-N 251.395 4.623 0 50 CJAA Cc1cccc(-c2nc(CSc3ccccn3)cs2)c1 6715004 AOZHRUHTISNMCQ-UHFFFAOYSA-N 298.436 4.806 0 50 CJAA COc1ccc(CNc2ccc(F)cc2)c2ccccc12 16663167 PAOADTAUWAABHT-UHFFFAOYSA-N 281.330 4.600 0 50 CJAA Oc1cccc(-c2cccc(OCc3ccccc3)c2)c1 16946896 ZAKREHXBTVSZAW-UHFFFAOYSA-N 276.335 4.638 0 50 CJAA O=C(/C=C/c1ccccc1)Nc1ccc(Cl)c(Cl)c1 242306 UGXSTPSWPSDZTR-RMKNXTFCSA-N 292.165 4.645 0 50 CJAA CN(C(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1 396653 KHFXQWIBKKSFOD-UHFFFAOYSA-N 295.169 4.662 0 50 CJAA O=Cc1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 454320 NZTQMLGXHHODHM-UHFFFAOYSA-N 299.128 4.524 0 50 CJAA O=Cc1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 454853 VXKLGXZNKJAUFP-UHFFFAOYSA-N 299.128 4.524 0 50 CJAA c1ccc(Sc2ncnc3c2oc2ccccc23)cc1 4907154 NFFJHORGWVJSDH-UHFFFAOYSA-N 278.336 4.527 0 50 CJAA Cc1ccc(N[C@@H](C)c2nc3ccccc3o2)cc1C 182420060 NCUVENLNFRWBGE-ZDUSSCGKSA-N 266.344 4.618 0 50 CJAA COc1ccccc1Nc1nc(-c2cccs2)cs1 281303 ZXKZAXGRBLECJJ-UHFFFAOYSA-N 288.397 4.624 0 50 CJAA aggregator CCC(=O)Nc1cccc(-c2nc3ccccc3s2)c1C 1219037 ZBLSVCCSKPHZKD-UHFFFAOYSA-N 296.395 4.620 0 50 CJAA COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1726277 BBABSCYTNHOKOG-UHFFFAOYSA-N 280.365 4.962 0 50 CJAA c1ccc2c(OCCCCN3CCCCCC3)cccc2c1 2839411 QFUZXJBQTAYTFZ-UHFFFAOYSA-N 297.442 4.875 0 50 CJAA c1ccc([C@H](CCNCc2cccs2)c2ccco2)cc1 2854034 YBILLAXJTAJDBM-KRWDZBQOSA-N 297.423 4.653 0 50 CJAA CC(=O)c1cccc2c1C1c3ccccc3C2c2ccccc21 4557408 QPEWYHAXRDLZDC-UHFFFAOYSA-N 296.369 4.876 0 50 CJAA Cc1cccc(NC(=O)Nc2cc(Cl)ccc2C)c1 4857943 UYMJEUMRRYEEBH-UHFFFAOYSA-N 274.751 4.601 0 50 CJAA CCCC1CCC(C(=O)Oc2ccc(OCC)cc2)CC1 5819840 DCCOHKNJQHHEHV-UHFFFAOYSA-N 290.403 4.597 0 50 CJAA CCc1ccccc1NC(=O)N([C@@H](C)CC)[C@@H](C)CC 6699456 MFBGFFVXNFUYHD-KBPBESRZSA-N 276.424 4.680 0 50 CJAA CC[C@@H](C)Oc1ccc(C(=O)Nc2c(C)cccc2C)cc1 10289408 SJHZMTLQTNVWBK-OAHLLOKOSA-N 297.398 4.733 0 50 CJAA CCC[C@H]1CC[C@H](C(=O)Oc2ccc(OCC)cc2)CC1 263583880 DCCOHKNJQHHEHV-SHTZXODSSA-N 290.403 4.597 0 50 CJAA O=C(c1cccs1)N(C1CCCCC1)C1CCCCC1 198919 UBXFDXBDFVABGK-UHFFFAOYSA-N 291.460 4.856 0 50 CJAA CC(C)(C)c1ccc2[nH]c(C3CCCC3)c(C=O)c2c1 3675551 UELWPUFTTXTQJQ-UHFFFAOYSA-N 269.388 4.936 0 50 CJAA Cc1c(Cl)cccc1NC(=O)Nc1cccc(Cl)c1 4037002 HEFKMRYIPOPFHS-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA c1ccc(C2c3ccccc3CCc3ccccc32)cc1 71782940 BKEJHVUGUAOBCY-UHFFFAOYSA-N 270.375 4.965 0 50 CJAA Cc1cccc(C)c1NC(=O)Oc1ccc(F)cc1Cl 399658 VOCYSRLMRXQVIM-UHFFFAOYSA-N 293.725 4.707 0 50 CJAA c1ccc(N2N=C(c3cccs3)C[C@@H]2c2ccco2)cc1 4712880 SJNRXAAMSXEFGV-OAHLLOKOSA-N 294.379 4.697 0 50 CJAA CC(C)C[C@@H](C)[C@@](O)(Cc1ccccc1)c1ccccc1 25666383 LFKRQIXEAYDRSH-XLIONFOSSA-N 282.427 4.799 0 50 CJAA COc1ccc(-c2ccccc2)cc1N[C@H]1C[C@H]2CC[C@H]1C2 103407381 QTISTPZQDYNQGV-WBAXXEDZSA-N 293.410 4.963 0 50 CJAA C=CC(=O)Nc1ccc(Sc2ccccc2Cl)cc1 1346090156 BKEUWTVXBFFWFX-UHFFFAOYSA-N 289.787 4.616 0 50 CJAA Fc1ccccc1Nc1nc(-c2ccccc2)cs1 440462 CXODMWJRNQWJPF-UHFFFAOYSA-N 270.332 4.693 0 50 CJAA CC(C)Cn1c(-c2ccccc2)nc(=S)c2c1CCCC2 106686 KRVARPRVKMWGGV-UHFFFAOYSA-N 298.455 4.814 0 50 CJAA Clc1ccc(-c2csc3nc4ccccc4n23)cc1 275832 KVGAIKBYWWKQKF-UHFFFAOYSA-N 284.771 4.869 0 50 CJAA biogenic O=Cc1cc(Cl)ccc1OCc1ccc(F)cc1Cl 2558303 XJQHWDOSHSABAA-UHFFFAOYSA-N 299.128 4.524 0 50 CJAA in-vitro CCN(CC)CCCCCCOc1ccc(C)c(C)c1 3106038 WXJICJUJUGJIKE-UHFFFAOYSA-N 277.452 4.584 0 50 CJAA O=C1c2ccccc2N[C@H](c2ccccc2)[C@H]1c1ccccc1 4846171 KXQDJZGMGDBCCA-WOJBJXKFSA-N 299.373 4.820 0 50 CJAA CCCCN(CCc1ccccc1)c1ccccc1 5309124 SSUNBVPEGZLKSE-UHFFFAOYSA-N 253.389 4.536 0 50 CJAA CC1(C)[C@@]2(c3ccccc3)[C@@H]3C=C[C@H]3[C@@]12c1ccccc1 253590600 CHKJVZRGMOCLPQ-UKAVVXHISA-N 272.391 4.718 0 50 CJAA C[C@]12C=Cc3occc3[C@H]1CC[C@@]13CC(=O)[C@@H](CC[C@H]12)C3 253597088 ZUHATORLUREVSD-YIBUMMLISA-N 282.383 4.566 0 50 CJAA C[C@@]12CCC[C@@H](O)[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257345723 HEGJUOCNFOFQSY-IPUCMDTISA-N 276.464 4.780 0 50 CJAA Cc1ccc(NC(=O)c2cccc(Cl)c2Cl)cc1 452453 ZRTJZOOCBKJYQA-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA COc1ccc(NCc2c(Cl)cccc2Cl)cc1 575251 GOCVNLINEMZJEN-UHFFFAOYSA-N 282.170 4.614 0 50 CJAA C[C@H]1CC(C)(C)N(Cc2ccccc2)c2ccc(C=O)cc21 95618993 SPNKCWVIGABWLS-HNNXBMFYSA-N 293.410 4.792 0 50 CJAA C[P@](=O)(Nc1ccccc1F)Oc1ccc(Cl)cc1 203263 KNIFOLSDHROLRZ-LJQANCHMSA-N 299.669 4.793 0 50 CJAA O=C(c1ccccc1)N(c1ccccc1)C1CCCCC1 409904 BXTPUORHAAIVTI-UHFFFAOYSA-N 279.383 4.666 0 50 CJAA CC(C)(C)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl 443757 DGYIFMGBCASPLK-UHFFFAOYSA-N 293.716 4.734 0 50 CJAA Clc1ccc(Cl)c(-c2ccc(CNC3CC3)o2)c1 4868730 VKAMNIMJPFNFIA-UHFFFAOYSA-N 282.170 4.505 0 50 CJAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]3C[C@H](O)C[C@@]3(C)CC[C@H]12 5276687 ROWZULHCENOYAY-GUSGFSQZSA-N 276.464 4.780 0 50 CJAA CN(Cc1cccc(Cl)c1)Cc1cccc(Cl)c1 66322761 AXTDLSCKJFTPJW-UHFFFAOYSA-N 280.198 4.625 0 50 CJAA COc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1 74937804 OVFLFSNEOYMNDI-UHFFFAOYSA-N 290.362 4.941 0 50 CJAA CCc1cccc(C)c1NC(=O)O[C@H]1CCCC[C@H]1C 397994 DWDDOEWFYWQKHU-DOMZBBRYSA-N 275.392 4.685 0 50 CJAA O=C(Nc1cccc(Cl)c1)Oc1ccccc1Cl 409985 HIQDBPRTNNLKQN-UHFFFAOYSA-N 282.126 4.604 0 50 CJAA CC(=O)N(CC(C)(C)CC=C(C)C)C1CCCCC1 1900960 CGXLUGPSAIWBRH-UHFFFAOYSA-N 265.441 4.550 0 50 CJAA Cc1cc2c(cc1[C@H]1OC[C@H](C)O1)C(C)(C)CCC2(C)C 3075536 KOSPIXSMXSHYFI-GUYCJALGSA-N 288.431 4.778 0 50 CJAA S=C(Nc1ccccc1Cl)Nc1ccccc1Cl 6513901 RJTJZLBYKUDXRD-UHFFFAOYSA-N 297.210 4.802 0 50 CJAA Fc1ccc(C(F)(F)CCCC(F)(F)F)cc1 409444114 CEIMFFZXVJROFO-UHFFFAOYSA-N 256.189 4.650 0 50 CJAA C=CC(=O)Nc1ccc([C@@H](C)Sc2ccccc2)cc1 1336706538 WKNDKOFBSKFSSM-CYBMUJFWSA-N 283.396 4.664 0 50 CJAA CC(C)c1ccc(/C=C/C(=O)N[C@@H]2CCCC[C@H]2C)cc1 141642 CBCACCJZHCLRGB-RBXFWNBASA-N 285.431 4.518 0 50 CJAA C/C(=C\c1ccccc1)C(=O)Nc1ccccc1C(C)C 464824 MCQMUPFUHZKMOP-FYWRMAATSA-N 279.383 4.852 0 50 CJAA O=C1[C@@H](c2ccccc2)[C@H](c2ccccc2)N1c1ccccc1 1593596 IUQCUELHHDRDJI-PMACEKPBSA-N 299.373 4.558 0 50 CJAA biogenic C/C=C/c1ccc2c(c1)[C@@H](C)[C@H](c1ccc(O)cc1)O2 13407126 GXJSAHXNLJFDPO-CGBXWHSCSA-N 266.340 4.663 0 50 CJAA biogenic,in-vitro O=C(Cc1ccc(F)cc1)c1ccc(Cl)cc1Cl 38126360 HYHDKMSFNXCASW-UHFFFAOYSA-N 283.129 4.558 0 50 CJAA COc1cccc(Nc2cc(C)nc3c(C)cc(C)cc23)c1 71949 ARSATGWELISZHH-UHFFFAOYSA-N 292.382 4.912 0 50 CJAA Cc1cccc(Cl)c1NC(=O)O[C@@H]1CCCC[C@@H]1C 397375 ALPFPSZIXSZLSZ-GXFFZTMASA-N 281.783 4.776 0 50 CJAA Cc1ccc(Cl)cc1NC(=O)CC1CCCCC1 858892 URBBLQBHHCJQJK-UHFFFAOYSA-N 265.784 4.557 0 50 CJAA c1ccc(-c2ccc(OCCCNC3CCCC3)cc2)cc1 2845029 MYMDEOZVGRYQND-UHFFFAOYSA-N 295.426 4.655 0 50 CJAA Cc1cc(C)c(C)c(Oc2ccc(N)cc2Cl)c1C 44123004 LQMPRDDQOICBGS-UHFFFAOYSA-N 275.779 4.948 0 50 CJAA CC(C)(C)[C@@H]1C=C([C@@H]2CC(=O)S[C@@H]2C(C)(C)C)CS1 4099301 PIYNOZQOWXPLOV-OBJOEFQTSA-N 298.517 4.769 0 50 CJAA C[C@@H]1OCCc2cc3c(cc21)C(C)(C)[C@H](C)C3(C)C 43199415 YWMTVUUYOAIDBC-NWDGAFQWSA-N 258.405 4.525 0 50 CJAA Clc1ccc2nc(-c3c(Cl)cncc3Cl)[nH]c2c1 67847857 GOEBGBPQZDJHSD-UHFFFAOYSA-N 298.560 4.585 0 50 CJAA Cc1cccc(NC(=O)[C@H]2[C@H](C=C(Cl)Cl)C2(C)C)c1 41991 OXTDYIIYNSKNNY-WCQYABFASA-N 298.213 4.525 0 50 CJAA O=S1c2ccccc2N(c2ccccc2)c2ccccc21 400026 JFDZDXBCWUUFJA-UHFFFAOYSA-N 291.375 4.637 0 50 CJAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2 2373212 SPXSPOSYQMJSMI-UHFFFAOYSA-N 295.454 4.875 0 50 CJAA O=C(O)CCCCCCCCCCCCCCCO 3861297 UGAGPNKCDRTDHP-UHFFFAOYSA-N 272.429 4.525 0 50 CJAA endogenous,in-man CC(C)OC(=O)c1sc2cc(Cl)ccc2c1Cl 355161 VAHMGOTUYAOIPZ-UHFFFAOYSA-N 289.183 4.773 0 50 CJAA CC(C)(C)c1ccccc1NC(=O)c1ccccc1Cl 469360 YJMNBOSWJBKHRM-UHFFFAOYSA-N 287.790 4.890 0 50 CJAA CCCCOc1cccc(C(=O)Nc2ccc(C)c(C)c2)c1 2995264 FIOUSCYGVCAUBD-UHFFFAOYSA-N 297.398 4.735 0 50 CJAA Clc1ccc(-c2noc(CCC3CCCCC3)n2)cc1 3388037 MTTICKGSLNEXRZ-UHFFFAOYSA-N 290.794 4.903 0 50 CJAA Oc1ccccc1[C@@H]1O[C@@H]2CCCC[C@@H]2C2=CCCC[C@@H]21 4027066 OHGDLAIDNZPIJH-WTLGNFPFSA-N 284.399 4.749 0 50 CJAA biogenic O=C(/C=C/c1cccc(Cl)c1Cl)Nc1ccccc1 5900871 VVPXGOAWNQFKMS-MDZDMXLPSA-N 292.165 4.645 0 50 CJAA C[Si](C)(C)[C@@H]1CCCCC=C(c2ccccc2)[C@@H]1O 169827495 RDGBIZRLBVJIHC-SJORKVTESA-N 274.480 4.713 0 50 CJAA Clc1ccc2nc(-c3nccn3CC3CCC3)ccc2c1 1857684892 JFIIDOOOXXFAAF-UHFFFAOYSA-N 297.789 4.552 0 50 CJAA C[C@@H](Cc1ocnc1Cc1ccccc1)c1ccccc1 2356151561 NLQRVZNEGIISPR-HNNXBMFYSA-N 277.367 4.612 0 50 CJAA Cc1c(Cl)cccc1NC(=O)CCCc1ccccc1 363291 SGEZUYRVQIUCHV-UHFFFAOYSA-N 287.790 4.610 0 50 CJAA CC1(C)CN(Cc2ccc(Cl)cc2Cl)CC1(C)C 96026601 NNFOONWWIXXOCM-UHFFFAOYSA-N 286.246 4.861 0 50 CJAA CCCOc1cc(Cl)cc(Cl)c1OC(C)C 261494240 SMNMQOAENVQPGZ-UHFFFAOYSA-N 263.164 4.569 0 50 CJAA CC(C)(C)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1 137560 DJXJAJJSLAJSTB-UHFFFAOYSA-N 286.350 4.767 0 50 CJAA O=C(/C=C/c1cccc(Cl)c1)Nc1cccc(Cl)c1 475577 SPATYDHSVFVMPJ-BQYQJAHWSA-N 292.165 4.645 0 50 CJAA Cc1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3OCCC[C@H]32)cc1 9280375 ODHXHSFZYHLEKU-VDGAXYAQSA-N 293.410 4.938 0 50 CJAA O=Cc1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 21993021 JAHBIRPTCXOGLB-UHFFFAOYSA-N 291.325 4.731 0 50 CJAA in-vitro Clc1ccc(NCCCNc2ccc(Cl)cc2)cc1 71771371 QEIDQXCTLKEMJV-UHFFFAOYSA-N 295.213 4.908 0 50 CJAA Clc1ncc(COc2ccc(Cl)c(Cl)c2)s1 86777376 WDKHMXKXRIFOPM-UHFFFAOYSA-N 294.590 4.682 0 50 CJAA Clc1ccc(N[C@@H]2CC[C@H]3CCCC[C@H]3C2)cn1 250087935 NMMKHSFDNACUCO-FRRDWIJNSA-N 264.800 4.506 0 50 CJAA Clc1ccc(Oc2ccc(NCC3CC3)cc2)cc1 2325863680 SSCFHGLJDOYCSM-UHFFFAOYSA-N 273.763 4.954 0 50 CJAA C[C@H](Cc1ocnc1Cc1ccccc1)c1ccccc1 2356151562 NLQRVZNEGIISPR-OAHLLOKOSA-N 277.367 4.612 0 50 CJAA Cc1cccc(Nc2nc(-c3cccs3)cs2)c1 432206 XJARCAHJFWMSDZ-UHFFFAOYSA-N 272.398 4.924 0 50 CJAA CCC(CC)C(=O)Nc1ccc(Nc2ccccc2)cc1 453118 RGQGGYMANHXAOY-UHFFFAOYSA-N 282.387 4.805 0 50 CJAA CCCCc1c(C)[nH]c2c(OC)cccc2c1=S 6351882 SEUOFMGBJGMURV-UHFFFAOYSA-N 261.390 4.557 0 50 CJAA Cc1oc(-c2ccccc2)cc1C(=O)N(C)c1ccccc1 11667564 CHVPCPOPTXCCLA-UHFFFAOYSA-N 291.350 4.532 0 50 CJAA O=C(O)C1(Cc2cc(Cl)sc2Cl)CCCCC1 337215 HFVJXZXHLXQYJE-UHFFFAOYSA-N 293.215 4.633 0 50 CJAA CCc1ccc(-c2cc(C(=O)O)c3cccc(C)c3n2)s1 2760384 QKWLXGLRSOUDTL-UHFFFAOYSA-N 297.379 4.532 0 50 CJAA c1ccc(CN2CCC(c3c[nH]c4ccccc34)CC2)cc1 40442664 JXRNDNNHGLPJNC-UHFFFAOYSA-N 290.410 4.548 0 50 CJAA in-vitro Cc1cc(C)cc(C[C@@H](C)Cc2nc3ccccc3[nH]2)c1 35491 JOLKNSONKNVZLN-OAHLLOKOSA-N 278.399 4.601 0 50 CJAA CCc1ccccc1NC(=O)c1csc2c1CC[C@@H](C)C2 536997 JKVMSUFDPNRBHX-GFCCVEGCSA-N 299.439 4.688 0 50 CJAA C[C@]12C=Cc3occc3[C@@H]1CC[C@@]13CC(=O)[C@@H](CC[C@H]12)C3 253597087 ZUHATORLUREVSD-LNVXBPMESA-N 282.383 4.566 0 50 CJAA Cc1ccc(C)c(C(=O)Nc2cccc(Cl)c2C)c1 514639 VDSAWQPSVQJQJP-UHFFFAOYSA-N 273.763 4.518 0 50 CJAA C[C@]12CCC[C@@H]1[C@H]1C(=O)C=C3CCCC[C@]3(C)[C@@H]1CC2 25545448 ZGSPYMZVGOJUKV-YRGVVPAESA-N 272.432 4.908 0 50 CJAA Clc1ccc(NC2CCC3(CCCC3)CC2)cn1 129455603 RMCZOYFZKQOCRJ-UHFFFAOYSA-N 264.800 4.650 0 50 CJAA C[C@H](N[C@H]1CCCC[C@H]1C(F)(F)F)c1ccccc1F 240912269 IWZXPKQXHJOJOA-SUHUHFCYSA-N 289.316 4.597 0 50 CJAA CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1O 136156 SSQQUEKFNSJLKX-UHFFFAOYSA-N 285.225 4.750 0 50 CJAA in-vitro Cc1ccc2c(C)nc(SCc3ccccc3)nc2c1 198989 CMVOYJZHLDTESU-UHFFFAOYSA-N 280.396 4.539 0 50 CJAA Cc1cc(Cl)ccc1NC(=O)Nc1ccccc1Cl 399286 UYBNVQXRRBUGCH-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA Oc1ccccc1-c1cccc(OCc2ccccc2)c1 16946898 DWBGPRMHBNAGCK-UHFFFAOYSA-N 276.335 4.638 0 50 CJAA C[C@]12CCCC=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]12 253596314 PTPHNYFLJRHMHK-HMSXXHTOSA-N 274.448 4.700 0 50 CJAA O=C(Nc1ccc2ccccc2c1)c1cccc(Cl)c1 299855 HLVDBLPSCLPDBJ-UHFFFAOYSA-N 281.742 4.746 0 50 CJAA Cc1ccccc1Cn1c(CC(C)C)nc2ccccc21 316012 DTVPHAQTGORVAD-UHFFFAOYSA-N 278.399 4.592 0 50 CJAA CSc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1 4124003 ZTZFBDBMJQSZBB-WEVVVXLNSA-N 293.391 4.833 0 50 CJAA c1ccc(-c2cc([C@H]3CCCCN3)c3ccccc3n2)cc1 4237578 CTWLVOJVVMWDGE-GOSISDBHSA-N 288.394 4.716 0 50 CJAA C[C@H](c1cccc(-c2nccc3ccccc23)c1)N(C)C 65381520 WSGHZBLQKXQUCR-CQSZACIVSA-N 276.383 4.524 0 50 CJAA C[C@H](Oc1ccccc1Cl)c1nc(C2CCCC2)no1 171792976 RODLEFJQVCOMQJ-JTQLQIEISA-N 292.766 4.521 0 50 CJAA FC(F)(F)c1cccc(Oc2ncnc3ccsc23)c1 684616914 ZXOLCLFSGFSCDV-UHFFFAOYSA-N 296.273 4.502 0 50 CJAA CCOc1ccccc1CNc1cccc(Cl)c1C 279687 MEWUNHRRMHCLSN-UHFFFAOYSA-N 275.779 4.659 0 50 CJAA Cc1cccc(C)c1NC(=O)Oc1ccc(Cl)cc1 397218 SOKYQUBHEIUVMX-UHFFFAOYSA-N 275.735 4.568 0 50 CJAA CCc1cccc(CC)c1NC(=O)c1cccc(Cl)c1 397947 RLOGUZIGXSLXKG-UHFFFAOYSA-N 287.790 4.717 0 50 CJAA CC(=O)CCc1oc2ccccc2c1-c1ccccc1 440638 FKLJGRSLWDZFSS-UHFFFAOYSA-N 264.324 4.621 0 50 CJAA biogenic Cc1cccc([C@H]2CC(=O)Nc3c2ccc2ccccc32)c1 1201630 XINTYBMTAOQILB-GOSISDBHSA-N 287.362 4.622 0 50 CJAA O=C(Oc1cccc2ccccc12)[C@@H]1C[C@H]1c1ccccc1 4402185 VRUORLQBOHOEIZ-ZWKOTPCHSA-N 288.346 4.549 0 50 CJAA O=C(CSc1ccccc1)Nc1ccc2ccccc2c1 443662 DXFZZYCZBXCJDA-UHFFFAOYSA-N 293.391 4.571 0 50 CJAA O=C(CC1CCCCC1)Nc1ccccc1C(F)(F)F 858410 ZDMOBOLKJVKFHQ-UHFFFAOYSA-N 285.309 4.614 0 50 CJAA CCCCNCCCCOc1ccc(C(C)(C)C)cc1 2900423 NRKHIPPXMZPEDX-UHFFFAOYSA-N 277.452 4.533 0 50 CJAA Cc1c(Cl)ccc2c(Cl)cc(C(F)(F)F)nc12 36912891 KCBAMMZWGCMDMX-UHFFFAOYSA-N 280.076 4.869 0 50 CJAA in-vitro CC1=CC=C/C(=C/C=C2/C=Nc3ccc(Cl)cc32)N1C 334157076 WUKYZKFHDVNANW-CNZBEHSASA-N 282.774 4.729 0 50 CJAA Cc1cc(Nc2ccc(N(C)C)cc2)c2cccc(C)c2n1 85178 XJQPEPORJGIEBU-UHFFFAOYSA-N 291.398 4.661 0 50 CJAA Cc1c(C)c(C(Cl)(Cl)Cl)c(C)c(C)c1F 3121835 LPOLJZMFSLIIHF-UHFFFAOYSA-N 269.574 4.886 0 50 CJAA Fc1cc(Cl)cc(NCc2cc3ccccc3o2)c1 229994087 ZDXSPVOSKRJJIX-UHFFFAOYSA-N 275.710 4.837 0 50 CJAA CC[C@@H](C)Nc1nc(-c2ccccc2F)nc2ccccc12 215375 MOGJIFVCGVKMHW-GFCCVEGCSA-N 295.361 4.646 0 50 CJAA O=C(CCC1CCCC1)Nc1cc(Cl)ccc1Cl 362279 CZGXSYHYAQXQDU-UHFFFAOYSA-N 286.202 4.902 0 50 CJAA Cc1cc(C)cc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1 505724 YBMNGQJFBUSGEP-UHFFFAOYSA-N 294.181 4.863 0 50 CJAA c1ccc(-c2nc3c(c(-c4ccccc4)n2)CCCC3)cc1 1227969 IEKKRJIWHXPMJQ-UHFFFAOYSA-N 286.378 4.689 0 50 CJAA C[C@H](NCCc1ccc2[nH]ccc2c1)c1ccccc1Cl 1875341178 JQMZYKLJVUEGFM-ZDUSSCGKSA-N 298.817 4.715 0 50 CJAA CC(=O)c1c(C)n(-c2cccc(Cl)c2)c2ccc(O)cc12 95934 ZHYQMMSVIYYFCL-UHFFFAOYSA-N 299.757 4.501 0 50 CJAA CCOc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)n1 300195 ZBCFAXOSTDZYAQ-UHFFFAOYSA-N 290.366 4.518 0 50 CJAA Cc1ccc(S[C@H](C)C(=O)Nc2c(C)cccc2C)cc1 469812 CTCWDQUVBBILFY-OAHLLOKOSA-N 299.439 4.731 0 50 CJAA Cc1ccc(NC(=O)/C=C/c2cccc3ccccc23)cc1 1001830 KXVXBHILHZFNJA-SDNWHVSQSA-N 287.362 4.800 0 50 CJAA Oc1ccc(-c2ccnc3c(C(F)(F)F)cccc23)cc1 1241063353 BRJAFYKIXSHMFT-UHFFFAOYSA-N 289.256 4.626 0 50 CJAA O=C(Nc1ccccc1)Nc1cccc(Cl)c1Cl 200353 FXMCSZOBLACMJZ-UHFFFAOYSA-N 281.142 4.637 0 50 CJAA C/C(=C\c1ccccc1)CN1CCCC[C@H]1c1cccnc1 22023184 NBMMYSQFBHODPI-QMEWPPBRSA-N 292.426 4.712 0 50 CJAA Cc1ccc([C@]2(C)CC(C)(C)Nc3ccccc32)cc1 72416194 WIXZJYIOWMPVOG-IBGZPJMESA-N 265.400 4.895 0 50 CJAA FC(F)(F)[C@@H](CC1CCCCC1)NCc1ccccc1 669378258 BNMJAUHBEDFIOQ-OAHLLOKOSA-N 285.353 4.678 0 50 CJAA Cc1cccc(C(=O)Nc2cc(Cl)ccc2Cl)c1 241475 IMSPJFSMSRXBCX-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA Cc1ccc(-c2cc(C)[n+](C)c(-c3ccc(C)cc3)c2)cc1 3014447 SJRXEUICLWFUCP-UHFFFAOYSA-N 288.414 4.770 0 50 CJAA CSc1ccc(N[C@@H](C)CCc2ccc(O)cc2)cc1 4981655 JBUNALLKGPRFFS-ZDUSSCGKSA-N 287.428 4.547 0 50 CJAA COc1ccc(NC(=O)Nc2ccc(C(C)C)cc2)c(C)c1 6725688 HJVUELMOUNUBDD-UHFFFAOYSA-N 298.386 4.771 0 50 CJAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](C)c1ccccc1 43762749 HZQGVIGDGRFMNJ-XYVMCAHJSA-N 288.431 4.794 0 50 CJAA O=C(Nc1ccccc1)c1sc2ccccc2c1Cl 37693 DIHCMBKHZVCJBL-UHFFFAOYSA-N 287.771 4.807 0 50 CJAA COc1cccc(-c2cc(Cl)cc(Cl)c2)c1 85477211 DZWVUJBVFSVBKU-UHFFFAOYSA-N 253.128 4.669 0 50 CJAA in-vitro CCCCOc1ccc(C(F)(F)F)cc1Cl 95738591 AXAOABXSRMSMAV-UHFFFAOYSA-N 252.663 4.538 0 50 CJAA Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 1230342 UEFBHCAKUIKKLI-UHFFFAOYSA-N 287.362 4.914 0 50 CJAA CN1c2ccccc2N(C)C1(C)c1cccc2ccccc12 2913959 VUUNKYKVPSXXKS-UHFFFAOYSA-N 288.394 4.599 0 50 CJAA aggregator Cc1ccccc1NC(=O)N1CCC[C@@H]1c1ccc(F)cc1 36620920 YQELGOXZQIRWHM-QGZVFWFLSA-N 298.361 4.503 0 50 CJAA Cc1cccc(CN(C(=O)[C@H](C)c2ccccc2)C(C)C)c1 55385579 QHZGJHBJPCDPJR-QGZVFWFLSA-N 295.426 4.536 0 50 CJAA CCC(=C(Br)Br)c1ccccc1 137499453 MYBCQVNIMUBFKN-UHFFFAOYSA-N 289.998 4.555 0 50 CJAA CN[C@@H](C)CC12C[C@@H]3CC(C[C@H](C3)C1)[C@H]2c1ccccc1 242498659 HMQZDEVWTFIVEX-CPOPZLLKSA-N 283.459 4.595 0 50 CJAA C[C@@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)C(C)(C)C 409078 CJJNQSWKRSMGFK-MRVPVSSYSA-N 289.206 4.550 0 50 CJAA Cc1nc(-c2ccccc2)[nH]c(=S)c1Cc1ccccc1 6766212 NJJDCEPNVYFKLQ-UHFFFAOYSA-N 292.407 4.705 0 50 CJAA CCCOc1ccc(-c2ccc(Br)cc2)cc1 34601129 IJXSFDQUTFXKTB-UHFFFAOYSA-N 291.188 4.905 0 50 CJAA in-vitro C[C@]12CCC(=O)[C@@H]1[C@@H]1CC[C@H]3CCCC[C@]3(C)[C@H]1CC2 257345679 GFIHCUMZMSPMBT-BXCFQTICSA-N 274.448 4.988 0 50 CJAA FC(Br)=C1c2ccccc2-c2ccccc21 330723 KJAKDGAGJOQRNC-UHFFFAOYSA-N 275.120 4.748 0 50 CJAA Cc1ccc(NC(=O)N2CCC[C@H]2c2ccccc2C)cc1 36620395 CDQHIYDSMSSAFR-SFHVURJKSA-N 294.398 4.672 0 50 CJAA CC(C)Oc1c(Cl)cc(Br)cc1Cl 38537425 LUNWKSQFHLDZOY-UHFFFAOYSA-N 283.980 4.543 0 50 CJAA in-vitro Cc1ccc([C@H](C)NC(=O)Nc2cccc(Cl)c2)cc1 48507251 UICNPRGXEKDYOT-LBPRGKRZSA-N 288.778 4.531 0 50 CJAA CC1=CC[C@H]([C@@H]2OC[C@@H]3C[C@H]2C(C)=C[C@@H]3C)[C@@H](C)C1 252695184 WBKMHGSGQSVCJQ-AQUPFRKGSA-N 260.421 4.596 0 50 CJAA biogenic C[C@@]12CC[C@H](O)[C@@H]1[C@H]1CC[C@H]3CCCC[C@@]3(C)[C@@H]1CC2 257345852 LFYXIRUBYZVZTH-PTQIDZKGSA-N 276.464 4.780 0 50 CJAA Cc1ccc(-c2cn(-c3cccc(C)c3)c(=S)[nH]2)cc1 424382 GLACFPGTHWJWNT-UHFFFAOYSA-N 280.396 4.819 0 50 CJAA O=C(Nc1cccc(Cl)c1)NC1CCCCCCC1 476635 QJSIURPCMSJGAF-UHFFFAOYSA-N 280.799 4.574 0 50 CJAA CC1=CC[C@H]([C@@H]2OC[C@@H]3C[C@H]2C(C)=C[C@H]3C)[C@H](C)C1 252695186 WBKMHGSGQSVCJQ-WOVZSMEKSA-N 260.421 4.596 0 50 CJAA biogenic C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](F)CC[C@@]43C)[C@@H]1CC[C@@H]2O 257355905 DKYZAPZHDVDDSJ-BUUWOQABSA-N 294.454 4.728 0 50 CJAA Cc1ccc(N2COc3cc(C)c(Cl)c(C)c3C2)cc1 107727 KZMDZZQECJVFEJ-UHFFFAOYSA-N 287.790 4.622 0 50 CJAA CSc1sc(C(C)=O)c(N)c1-c1ccc(Cl)cc1 339001 SVZWNZYULCQNCZ-UHFFFAOYSA-N 297.832 4.575 0 50 CJAA CCc1ccc(OCCCCCCN(CC)CC)cc1 2898478 IRBAVLKPGTVZRE-UHFFFAOYSA-N 277.452 4.530 0 50 CJAA Brc1ccc(/C=C/c2ccccc2)cc1 3075487 ZZMMKLVIBZWGPK-VOTSOKGWSA-N 259.146 4.620 0 50 CJAA in-vitro Cc1cccc(C)c1NC(=O)Nc1ccc(F)c(Cl)c1 6732064 UYAGYZJEOPBRSP-UHFFFAOYSA-N 292.741 4.740 0 50 CJAA Cc1cccc2nc(CSc3ccc(Cl)cc3)cn12 12374444 LCWVNAWOVHXFSG-UHFFFAOYSA-N 288.803 4.588 0 50 CJAA CC(C)c1ccc(NC(=O)[C@@H](C)Sc2ccccc2)cc1 2960885 QLKNXKALCSUDEC-CQSZACIVSA-N 299.439 4.929 0 50 CJAA CC(C)Nc1cc(-c2ccccc2)nc2ccccc12 4541740 LMTXKFFRXGLJEU-UHFFFAOYSA-N 262.356 4.722 0 50 CJAA Cc1ccc(NC(=O)c2cccc(Cl)c2)c(Cl)c1 5637199 NXYBNYXZPKNIJW-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA Cc1ccc(C)c2c1CC[C@@]13CC=CC[C@@]21CSC3 39278684 DVDSPCUAGCVCFU-QZTJIDSGSA-N 270.441 4.571 0 50 CJAA CC(C)CCCCCCCOC(=O)c1ccccc1 2575143 HNDYULRADYGBDU-UHFFFAOYSA-N 262.393 4.840 0 50 CJAA Brc1ccccc1CSC1CCCC1 65331647 REXVPYWEJRLLSN-UHFFFAOYSA-N 271.223 4.625 0 50 CJAA in-vitro C[C@H](Nc1ccc(CCC(F)(F)F)cc1)c1ccccn1 179605894 QCKPNKYLFJPUNR-LBPRGKRZSA-N 294.320 4.750 0 50 CJAA CCCC[C@H]1CC[C@H](c2nc(-c3ccncc3)no2)CC1 1247586248 OAVLEYPTWABFLF-CTYIDZIISA-N 285.391 4.596 0 50 CJAA CC(C)c1ccc(-c2csc(N3CCCC3)n2)cc1 2325708933 PRQYMHNCJUSGJH-UHFFFAOYSA-N 272.417 4.534 0 50 CJAA Cc1ccc(Cl)cc1NC(=O)Nc1cccc(Cl)c1 395407 XMKLUDVZUQZBIK-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA O=C(NCCC1=CCCCC1)c1cc(Cl)ccc1Cl 461723 KNGIKWLEDOLHCG-UHFFFAOYSA-N 298.213 4.614 0 50 CJAA CCCCCOC(OCCCCC)OCCCCC 4774787 NRRGKWUTVHJHCS-UHFFFAOYSA-N 274.445 4.890 0 50 CJAA Cc1cc(C2(c3ccc(O)c(C)c3)CCCCC2)ccc1O 1699285 SVOBELCYOCEECO-UHFFFAOYSA-N 296.410 4.965 0 50 CJAA in-vitro CC(C)(C)OC(=O)Nc1cccnc1/C=C/c1ccccc1 139059580 QGOPOUOWAGCVIG-VAWYXSNFSA-N 296.370 4.599 0 50 CJAA C[Si](C)(C)[C@H]1CCCCC=C(c2ccccc2)[C@@H]1O 169827497 RDGBIZRLBVJIHC-IRXDYDNUSA-N 274.480 4.713 0 50 CJAA CC[C@@H](C)c1ccc(NC(=O)c2cccs2)cc1 29357 SODHRHDNLVKYGS-LLVKDONJSA-N 259.374 4.514 0 50 CJAA COc1ccc(Nc2nc3cc(C)ccc3cc2C)cc1 312103 WFFUSWJUJMIJLM-UHFFFAOYSA-N 278.355 4.604 0 50 CJAA S=C(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1 330130 CTVJTQLYPUVSBB-UHFFFAOYSA-N 282.195 4.781 0 50 CJAA Nc1ccccc1-c1ccccc1OCc1ccccc1 478173 SWDWJOQJTAHRRG-UHFFFAOYSA-N 275.351 4.515 0 50 CJAA in-vitro Clc1cccc(-c2onc3ccc(Cl)cc23)c1 547840 JPNQAONEKGKUDK-UHFFFAOYSA-N 264.111 4.802 0 50 CJAA CCCCc1ccc(NC(=O)c2ccc(OCC)cc2)cc1 2573604 GDQRKWASZUHYIS-UHFFFAOYSA-N 297.398 4.680 0 50 CJAA CCN(CC)c1cc(-c2cccs2)nc2ccccc12 4542567 KUBIMBCROCEIHY-UHFFFAOYSA-N 282.412 4.810 0 50 CJAA CCOc1ccc2nc(SCc3ccc(C)cc3)[nH]c2c1 6028493 PFMVLUQBLRRJBC-UHFFFAOYSA-N 298.411 4.562 0 50 CJAA CC(C)CN1CC[C@@H](C(c2ccccc2)c2ccccc2)C1 71772295 YYUHTHCEPRXXST-HXUWFJFHSA-N 293.454 4.796 0 50 CJAA C[P@@](=O)(Nc1ccc(F)cc1)Oc1ccc(Cl)cc1 282078 UUARWHHBCLZUPW-IBGZPJMESA-N 299.669 4.793 0 50 CJAA Cc1cccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c1 297611 JRRQUHYGCWSOSG-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA CC(C)c1nc2ccccc2n1Cc1ccccc1Cl 317691 MDIGPIGWTGDREF-UHFFFAOYSA-N 284.790 4.861 0 50 CJAA C[C@H]1CCC[C@@H](NC(=O)Nc2cccc3ccccc23)C1 390022 FMDPBODKNSBROZ-DZGCQCFKSA-N 282.387 4.540 0 50 CJAA CN(C(=O)Nc1c(Cl)cccc1Cl)c1ccccc1 398229 JXFNSOVQSKEIIH-UHFFFAOYSA-N 295.169 4.662 0 50 CJAA CC(C)(C)C(=O)c1cn(Cc2ccccc2)c2ccccc12 1116741 NZHASZHHLNTTAC-UHFFFAOYSA-N 291.394 4.918 0 50 CJAA COc1ccccc1CNC1CCC(c2ccccc2)CC1 2498477 MJFXMTOQMHMGDW-UHFFFAOYSA-N 295.426 4.511 0 50 CJAA CCCCc1cc(Br)sc1Br 2567525 YRSQCQUZWSQKKU-UHFFFAOYSA-N 298.043 4.616 0 50 CJAA C(=C1/CC2c3ccccc3C1c1ccccc12)\N1CCCC1 102318380 FPXUQAYVCTZTIK-PFONDFGASA-N 287.406 4.647 0 50 CJAA Cc1c(N[C@H]2CC[C@H](CCC(C)C)C2)cnn1CC(C)C 2325829968 XCEJJBREFSIWAG-IRXDYDNUSA-N 291.483 4.864 0 50 CJAA Cc1cc(C)cc(C(=O)Nc2cc(Cl)ccc2C)c1 505839 UFZMOVCQLHRDJW-UHFFFAOYSA-N 273.763 4.518 0 50 CJAA O[C@H](c1ccccc1)[C@H](Nc1ccccc1)c1ccccc1 1019519 YSXHSIGXGNGIRZ-WOJBJXKFSA-N 289.378 4.573 0 50 CJAA CCCOc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 1893475 NUNBDDCADFXNOE-UHFFFAOYSA-N 294.350 4.557 0 50 CJAA O[C@H](c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 4290117 KMNWIEXXWXCMAU-CYBMUJFWSA-N 287.573 4.729 0 50 CJAA Cc1cccc(Cl)c1NC(=O)O[C@H]1CCCC[C@@H]1C 397374 ALPFPSZIXSZLSZ-GWCFXTLKSA-N 281.783 4.776 0 50 CJAA Cc1cccc(NC(=O)Nc2cccc(C)c2C)c1C 462743 KHCOIYBYWANAGX-UHFFFAOYSA-N 268.360 4.564 0 50 CJAA CCCCOP(=O)(OCCCC)Oc1ccccc1 2036079 YICSVBJRVMLQNS-UHFFFAOYSA-N 286.308 4.807 0 50 CJAA COc1ccc(Nc2cc(C)nc3ccccc23)cc1Cl 4551683 PFLXOUOHUQRMJH-UHFFFAOYSA-N 298.773 4.949 0 50 CJAA Cc1cccc(S[C@H](C(C)C)n2nc3ccccc3n2)c1 5419106 SXHQGNUBXZZQPM-QGZVFWFLSA-N 297.427 4.687 0 50 CJAA O=C(c1cc2c(ccc3ccccc32)o1)N1CCCCCC1 6697928 SSWLPHAWXOLBMZ-UHFFFAOYSA-N 293.366 4.602 0 50 CJAA O=C(CC1CCCCC1)Nc1cccc(Cl)c1Cl 317882 LHZXSFULVZRMMU-UHFFFAOYSA-N 286.202 4.902 0 50 CJAA CSC(=O)SC(c1ccccc1)c1ccccc1 4800664 BTFSBEHKQIXWQR-UHFFFAOYSA-N 274.410 4.992 0 50 CJAA Cc1oc(-c2ccccc2)nc1COc1ccccc1Cl 251993363 JWMQGNBQWDMTJF-UHFFFAOYSA-N 299.757 4.882 0 50 CJAA COc1ccc(CN[C@H]2CCCC[C@H]2C)c2ccccc12 293188 GMTJIBVWBOAREF-KDOFPFPSSA-N 283.415 4.517 0 50 CJAA Cc1c(C)c2ccc(O[C@@H](C)c3ccccc3)cc2oc1=O 305330 QFJGCDWXDUDFAD-AWEZNQCLSA-N 294.350 4.550 0 50 CJAA CCCCN(CCCC)C(=O)Nc1c(C)cccc1C 2172074 YPZGKHSVUKQBCI-UHFFFAOYSA-N 276.424 4.738 0 50 CJAA CC[C@@H](C)c1ccc(NCCC(=O)c2cccs2)cc1 2519780 BDYZXRCLAMQYHQ-CYBMUJFWSA-N 287.428 4.947 0 50 CJAA Cc1cc(F)ccc1NC(=O)c1csc2ccccc12 13325369 GGBAVOKSHAFRBF-UHFFFAOYSA-N 285.343 4.601 0 50 CJAA Cc1ccc([C@@H]2Nc3ccc(C)cc3[C@@H]3OCCC[C@@H]23)cc1 15014692 ODHXHSFZYHLEKU-FFZOFVMBSA-N 293.410 4.938 0 50 CJAA C[Si](C)(C)[C@@]12CCCCCCCCCC[C@H]1O2 169827625 JNOUXUDFXSQSSB-CABCVRRESA-N 254.490 4.916 0 50 CJAA Cc1cc(C)c(NC(=O)/C=C/c2ccccc2)c(Cl)c1 145271 GXSGEHUOGXQPKH-CMDGGOBGSA-N 285.774 4.609 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)c2cccc(F)c2)cc1 319186 ONBKTRDFIRCSGF-LBPRGKRZSA-N 271.335 4.592 0 50 CJAA O=C(Nc1cc(Cl)ccc1Cl)Oc1ccccc1 396650 CTOVTRQOKHOBFX-UHFFFAOYSA-N 282.126 4.604 0 50 CJAA C[C@@H](c1ccccc1)n1c(C(F)(F)F)nc2ccccc21 462668 JOMVTRBJGBHZEP-NSHDSACASA-N 290.288 4.664 0 50 CJAA Cc1cccc(-c2cc(C(=O)O)c3cccc(Cl)c3n2)c1 2526016 GPHOCYQTDFLPOV-UHFFFAOYSA-N 297.741 4.562 0 50 CJAA O=C(Cc1ccccc1)N(C1CCCCC1)C1CCCCC1 3194913 FBVIDFIIFWNPNF-UHFFFAOYSA-N 299.458 4.723 0 50 CJAA CC[C@H]1CCCCN1Cc1nc(-c2ccc(C)cc2)oc1C 11842837 ANHQZAJMMDNEQE-KRWDZBQOSA-N 298.430 4.723 0 50 CJAA Oc1cccc(CN[C@@H](c2ccccc2F)C2CCCC2)c1 237986621 RHGVRASBCCYOCY-LJQANCHMSA-N 299.389 4.552 0 50 CJAA CCOc1ccc(Nc2nc3cc(C)ccc3cc2C)cc1 231824 OGGCVHFQIWCMTE-UHFFFAOYSA-N 292.382 4.994 0 50 CJAA CCc1cccc(CC)c1NC(=O)O[C@H]1CCCC[C@@H]1C 397379 BCLSAOYCPHZGQU-BBRMVZONSA-N 289.419 4.939 0 50 CJAA Cc1c(C)c(C)c(C(=O)Cc2ccccc2)c(C)c1C 1048110 CFSAHKOFVAHZDH-UHFFFAOYSA-N 266.384 4.654 0 50 CJAA Cc1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1 1234393 QZZZUXFXQDNQBQ-UHFFFAOYSA-N 287.362 4.914 0 50 CJAA C=CC(=O)O[C@@H]1CCC[C@@H]([C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C1 245189345 ZFPQUNUXAJOJHO-DINLJIAVSA-N 290.447 4.737 0 50 CJAA Cc1cccc(C)c1OC(=O)Nc1cccc(Cl)c1 398802 JEVLHLVYMZPJJG-UHFFFAOYSA-N 275.735 4.568 0 50 CJAA Cc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1C 444404 HCMFYFULDDPPTJ-UHFFFAOYSA-N 275.351 4.709 0 50 CJAA Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 5028010 HJSNSUMCWDTSQT-UHFFFAOYSA-N 295.194 4.852 0 50 CJAA Cc1c(NC[C@H](C)CC(C)C)cnc2ccccc12 2325853330 LVDHLTVHMMCGFU-CYBMUJFWSA-N 256.393 4.637 0 50 CJAA Cc1cc(Nc2cccc(O)c2)c2cc(Cl)ccc2n1 143879 MDARFFPWGAYDKJ-UHFFFAOYSA-N 284.746 4.646 0 50 CJAA CCC(=O)N1c2ccc(C)cc2[C@H](c2ccccc2)C[C@H]1C 1138492 PHVUTHATCRAWDL-WBVHZDCISA-N 293.410 4.662 0 50 CJAA CC[C@H](C)NCCCOc1ccc(Cl)cc1C(C)(C)C 2823715 SWGYHTQTOOLQEZ-ZDUSSCGKSA-N 297.870 4.795 0 50 CJAA Fc1ccc(CSc2cc(-c3ccccc3)ncn2)cc1 11903037 UCPPSKWGVDCJGH-UHFFFAOYSA-N 296.370 4.575 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CCC4=CCCC[C@@]43C)[C@H]1CC[C@H]2O 253596315 PTPHNYFLJRHMHK-QMROVXIMSA-N 274.448 4.700 0 50 CJAA COc1ccc(CC[C@H](C)NC2CCCCCCC2)cc1 279460 XHURKZDJGLSJEZ-INIZCTEOSA-N 289.463 4.719 0 50 CJAA C[C@@]12CCC[C@H](C[C@@H]3[C@@H]1CC[C@@]1(C)CCC[C@H]31)C2=O 257345966 NTOXLBGWBJNMLB-VXNIPGDTSA-N 260.421 4.598 0 50 CJAA CC(C)CC1CCN(Cc2ccccc2C(F)(F)F)CC1 1167632923 BDOQITLWISRQSG-UHFFFAOYSA-N 299.380 4.964 0 50 CJAA Cc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)c(Cl)c1 458494 UBYYYGHZAKKCAJ-UHFFFAOYSA-N 298.144 4.693 0 50 CJAA Cc1ccc(CC(C)(C)[C@@H](O)c2ccc(C)cc2)cc1 2165372 OYUZCRHIZNDLCK-SFHVURJKSA-N 268.400 4.606 0 50 CJAA CCCCOc1nnc(-c2ccc(C)cc2)c2ccccc12 2277864 FWNQGEYNJSTMPM-UHFFFAOYSA-N 292.382 4.784 0 50 CJAA CC(C)(CO)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 2526560 XLWJPQQFJNGUPA-UHFFFAOYSA-N 292.463 4.548 0 50 CJAA in-vitro CCN(CC)CCCCCCOc1ccccc1Cl 2880497 CUUBGJUJIAPIAI-UHFFFAOYSA-N 283.843 4.621 0 50 CJAA CCO/C=C/C[C@]1(C)CC[C@@H](C(C)C)[C@]12COC(C)(C)O2 43762870 VZLBZWCZYYBTDK-GZNHNWKNSA-N 296.451 4.521 0 50 CJAA CCc1ccccc1NC(=O)Nc1cccc(Cl)c1 242204 CYOKNKUVBJMVTB-UHFFFAOYSA-N 274.751 4.546 0 50 CJAA Cc1ccc(Cl)c(OCCCCN2CCC[C@H](C)C2)c1 3003702 QVUSWCYMMUOHHI-HNNXBMFYSA-N 295.854 4.539 0 50 CJAA Cc1cccc(-c2cc(C(=O)O)c3ccc(C)c(C)c3n2)c1 3756208 DFSPJQGZQWCZNW-UHFFFAOYSA-N 291.350 4.525 0 50 CJAA CC(C)CCSc1ccc(Br)cc1 38537730 XVMXDMPDHXQXJB-UHFFFAOYSA-N 259.212 4.587 0 50 CJAA in-vitro O=Cc1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1 110374325 WSVQTUVYQRIFQA-UHFFFAOYSA-N 285.101 4.737 0 50 CJAA C[C@]12CC=CC[C@@H]1CC(=O)[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 257345611 COOCOLYUMBRUFX-VFXRYEDXSA-N 272.432 4.764 0 50 CJAA Clc1ccc(-c2noc(CCCc3ccccc3)n2)cc1 203252 BWHRFIQCSJEHGN-UHFFFAOYSA-N 298.773 4.565 0 50 CJAA CC(C)(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 311127 HEFUWAMZDWJUNT-UHFFFAOYSA-N 293.716 4.734 0 50 CJAA O=C(CSc1cccs1)Nc1ccc2ccccc2c1 460082 LRJAERRIYDKBMF-UHFFFAOYSA-N 299.420 4.632 0 50 CJAA O=C(Nc1ccc(Cl)cc1F)c1cccc2ccccc12 476691 LXZUCEHECWIINP-UHFFFAOYSA-N 299.732 4.885 0 50 CJAA Brc1cccc(-c2cc3ccccc3[nH]2)c1 1519020 OKLBEKKWEZXQDM-UHFFFAOYSA-N 272.145 4.597 0 50 CJAA in-vitro CCCCNCCCCCCOc1ccccc1CC 2902716 QSYWNBQLSZQWTO-UHFFFAOYSA-N 277.452 4.578 0 50 CJAA CCCCOc1ccc(Cl)c(C(F)(F)F)c1 146031872 GNRLSNLWWRSYBV-UHFFFAOYSA-N 252.663 4.538 0 50 CJAA C[C@@H]1CC(=O)c2cc3c(cc21)C(C)(C)[C@@H](C)C3(C)C 33609795 WWKFORUUJNAPKB-GHMZBOCLSA-N 256.389 4.581 0 50 CJAA C[C@@]12C=C[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257345647 FFKOJGFSTHMGCY-WMJYKOSISA-N 274.448 4.556 0 50 CJAA FC(F)Oc1ccc(C(F)F)c(Cl)c1Cl 263625036 WFBBXABMMJCHHW-UHFFFAOYSA-N 263.017 4.532 0 50 CJAA CCOc1ccccc1Nc1cc(C)c2cccc(C)c2n1 256346 HITYSGHUYSPNDL-UHFFFAOYSA-N 292.382 4.994 0 50 CJAA CC[C@@H](C)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1 303556 FOIWFESPSQRWJE-CYBMUJFWSA-N 285.362 4.520 0 50 CJAA CC[C@H](C(=O)Nc1ccc(Cl)cc1F)c1ccccc1 3416370 VUNMYPYADLFJBC-ZDUSSCGKSA-N 291.753 4.611 0 50 CJAA CCSc1ccccc1C(=O)NC(C)(C)CC(C)(C)C 9196596 FLQHLYFMWAFBCM-UHFFFAOYSA-N 293.476 4.743 0 50 CJAA CCCCN(CCCC)CCN(CCCC)CCCC 22581518 DNJDQMRARVPSHZ-UHFFFAOYSA-N 284.532 4.791 0 50 CJAA Cc1cc(C)c2oc(C(=O)Nc3ccccc3F)c(C)c2c1 28228388 BSXYLWLWEKMXDI-UHFFFAOYSA-N 297.329 4.749 0 50 CJAA CCc1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1 175720 CGZICZWZTPDTSN-UHFFFAOYSA-N 284.746 4.619 0 50 CJAA Clc1ccc(-c2nnc(-c3ccccc3)o2)c(Cl)c1 393621 CCNNEJPCNXRSQA-UHFFFAOYSA-N 291.137 4.710 0 50 CJAA Cc1cccc(Cl)c1NC(=O)O[C@@H]1CCC[C@@H](C)C1 400375 COKPCXBTSAHDCD-ZYHUDNBSSA-N 281.783 4.776 0 50 CJAA CC[C@H](C(=O)Nc1cccc(Cl)c1C)c1ccccc1 437959 USRLHYLQHBKPRU-AWEZNQCLSA-N 287.790 4.781 0 50 CJAA Cc1c(F)cccc1NC(=O)c1ccc(Cl)c(Cl)c1 1426260 YJTDCKCRCRMEPO-UHFFFAOYSA-N 298.144 4.693 0 50 CJAA CC(=O)C[C@@H](c1ccccc1)[C@@H](CC(C)=O)c1ccccc1 3151742 IZRWUWHABJCDLX-PMACEKPBSA-N 294.394 4.512 0 50 CJAA CCN1CC[C@H](c2ccccc2)[C@@H](c2cccc(C)c2)C1 216005320 QYTDPEDVPXCAKK-WOJBJXKFSA-N 279.427 4.588 0 50 CJAA Cc1cccc(Cl)c1NC(=O)O[C@H]1CCC[C@H](C)C1 400376 COKPCXBTSAHDCD-JQWIXIFHSA-N 281.783 4.776 0 50 CJAA CCC[C@@H](C)OP(=O)(O[C@H](C)CCC)c1ccccc1 3086399 ZLQURVBEEVWSPF-HUUCEWRRSA-N 298.363 4.915 0 50 CJAA Clc1ccccc1Nc1nc2ccccc2s1 4205909 NBVIHPVVWLJJKV-UHFFFAOYSA-N 260.749 4.693 0 50 CJAA FC(F)(F)c1cccc(-c2cc3cnccc3o2)c1 6276484 NISDSXBSMTUGEL-UHFFFAOYSA-N 263.218 4.514 0 50 CJAA CCC[C@H]1CC[C@H](C(=O)Oc2ccc(C)cc2)CC1 245189342 XTKVZDXBISGONO-SHTZXODSSA-N 260.377 4.507 0 50 CJAA Clc1ccccc1OCc1coc(-c2ccccc2)n1 253490989 KTHSCGUGPZLKIG-UHFFFAOYSA-N 285.730 4.574 0 50 CJAA Cc1ccc(NC(=O)CCCc2ccccc2)cc1Cl 363296 QPGBIAOQKLCYIY-UHFFFAOYSA-N 287.790 4.610 0 50 CJAA CC(C)(C)N(Cc1ccccc1)C(=O)/C=C/c1ccccc1 1142860 SJVUGOCQTPSNCZ-CCEZHUSRSA-N 293.410 4.527 0 50 CJAA CCc1cccc(C)c1NC(=O)c1ccc(F)cc1Cl 3548675 ZITHHAQORWAKIM-UHFFFAOYSA-N 291.753 4.602 0 50 CJAA C[C@H](CCN1CCCC[C@H]1c1cccnc1)c1ccccc1 244893067 YUWXDQSNYTUSNB-XLIONFOSSA-N 294.442 4.802 0 50 CJAA CC[C@@H](Oc1ccccc1)c1nc(-c2cccc(C)c2)no1 470570 UQQSGORLKSODBV-MRXNPFEDSA-N 294.354 4.575 0 50 CJAA CC1(C)CC(/C=C/c2ccco2)=Nc2ccccc2N1 1069557 FYWICRGSZHZOLZ-MDZDMXLPSA-N 266.344 4.660 0 50 CJAA CC[C@@H](N[C@H](C)c1ccc(F)cc1)c1cccc(F)c1 166417632 JQFXVVYSBAIDIW-SJKOYZFVSA-N 275.342 4.767 0 50 CJAA FC1(F)CCC[C@H](CN2CCC[C@@H]2c2cccs2)C1 225769536 RYWSXYRQEOLIOV-QWHCGFSZSA-N 285.403 4.711 0 50 CJAA O=C(Nc1ccccc1)Nc1ccc(Cl)cc1Cl 395077 XXDUZFWJFHGDKF-UHFFFAOYSA-N 281.142 4.637 0 50 CJAA Cc1ccc(C(=O)Nc2ccc(C)c(C)c2)c(Cl)c1 458008 ZPDFKEUYNBQYBY-UHFFFAOYSA-N 273.763 4.518 0 50 CJAA Cc1ccccc1OCCCCN1CCCc2ccccc21 4759444 IAUQUTZOKRPDRL-UHFFFAOYSA-N 295.426 4.607 0 50 CJAA CC(=O)c1ccc(Oc2cccc(C(C)(C)C)c2)cc1 37428875 XLOXOUANFBRNPV-UHFFFAOYSA-N 268.356 4.979 0 50 CJAA CC(C)COc1ccc(Cl)c(Cl)c1Cl 261493711 HSCZRXUIVULQFY-UHFFFAOYSA-N 253.556 4.682 0 50 CJAA Cc1cccc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)c1 1201632 XINTYBMTAOQILB-SFHVURJKSA-N 287.362 4.622 0 50 CJAA c1ccc(OCCCCCCOc2ccccc2)cc1 2172779 BLBMCHWSWYHXFF-UHFFFAOYSA-N 270.372 4.705 0 50 CJAA CCN(CC)CCCCCCOc1cc(C)ccc1C 2896449 AMZXWBBOZPRTLB-UHFFFAOYSA-N 277.452 4.584 0 50 CJAA c1ccc(C2=Nc3ccccc3N=C3CCC[C@@H]32)cc1 5372240 FTAJSFYJDQZFHC-AWEZNQCLSA-N 260.340 4.694 0 50 CJAA C(=C/c1nnc(-c2ccccc2)o1)\c1cc2ccccc2o1 16622989 LEZORDGYUHVMPF-ZHACJKMWSA-N 288.306 4.653 0 50 CJAA Brc1ccc(CSC2CCCC2)cc1 70130697 RJINTRLQYWVTRX-UHFFFAOYSA-N 271.223 4.625 0 50 CJAA Cc1ccc([C@@]2(C)CC(C)(C)Nc3ccccc32)cc1 72416195 WIXZJYIOWMPVOG-LJQANCHMSA-N 265.400 4.895 0 50 CJAA FC(F)Oc1cc(Cl)c(C(F)(F)F)c(Cl)c1 263624701 SSVABRQECUUKFT-UHFFFAOYSA-N 281.007 4.614 0 50 CJAA Cc1nc(-c2ccc(-c3cccc(O)c3)s2)cs1 1772706985 QMLDHGKCFWLQAW-UHFFFAOYSA-N 273.382 4.553 0 50 CJAA O=C1C[C@H](c2ccccc2F)Nc2ccc3ccccc3c21 276268 LATJKJLTYBGMRE-QGZVFWFLSA-N 291.325 4.719 0 50 CJAA O=C(Nc1ccccc1Cl)c1cccc2ccccc12 407971 FDXQSNZVBLSVSP-UHFFFAOYSA-N 281.742 4.746 0 50 CJAA CC(C)(C)c1ccc(-c2nc(-c3ccccc3)no2)cc1 561510 KPEGOIBJHNNYBK-UHFFFAOYSA-N 278.355 4.701 0 50 CJAA C[C@H](Nc1ccnc2c(F)cccc12)c1ccccc1 170608288 CUHLAMHECHSMKR-LBPRGKRZSA-N 266.319 4.547 0 50 CJAA C[C@@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257355899 DJTOLSNIKJIDFF-WMJYKOSISA-N 276.464 4.780 0 50 CJAA CCc1cc2c(Nc3ccc(Cl)cc3)ncnc2s1 245230 GUCHXPIBGRWZFJ-UHFFFAOYSA-N 289.791 4.651 0 50 CJAA Cc1cc(Cl)ccc1NC(=O)CCCc1ccccc1 458051 LTEBRDRJRKPDHF-UHFFFAOYSA-N 287.790 4.610 0 50 CJAA O=C1[C@H](c2ccccc2)[C@H](c2ccccc2)N1c1ccccc1 1593597 IUQCUELHHDRDJI-UXHICEINSA-N 299.373 4.558 0 50 CJAA biogenic O=C(Nc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 396637 SUFROJFGWBQAGD-UHFFFAOYSA-N 282.126 4.604 0 50 CJAA O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCCC1 475039 BPFKSWCJYIRDGG-UHFFFAOYSA-N 281.355 4.608 0 50 CJAA C[C@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1 1019808 SFRDIOSZMHLSFP-QGZVFWFLSA-N 288.390 4.726 0 50 CJAA OC(c1ccccc1)(c1ccccc1)C1CCCCC1 1710990 LRWTTZKTXXYPNP-UHFFFAOYSA-N 266.384 4.503 0 50 CJAA CC[C@H](C)c1ccccc1OC(=O)Nc1ccc(OC)cc1 4827021 RPJSNXLSSZDWPE-ZDUSSCGKSA-N 299.370 4.820 0 50 CJAA Cc1ccc(C)c(NC(=O)N[C@@H]2CCCc3ccccc32)c1 6727053 YYXLTTPSUZBYCU-QGZVFWFLSA-N 294.398 4.503 0 50 CJAA CCC(=O)c1ccc(Oc2ccc(C(=O)CC)cc2)cc1 71772817 RBCFVLWFDATRFV-UHFFFAOYSA-N 282.339 4.664 0 50 CJAA Cc1[nH]c2ccccc2c1NC(=O)CCCC(C)(C)C 1875320015 CMQIKPJGOHDRFI-UHFFFAOYSA-N 272.392 4.631 0 50 CJAA CC[C@@H](C)C[C@@H](C)NC(=O)c1ccc(CC(C)(C)C)cc1 1875327371 WSNQLGTXFVFUBY-HUUCEWRRSA-N 289.463 4.830 0 50 CJAA CCN(CCCc1ccccc1)CCCc1ccccc1 1481966 ZPFXAOWNKLFJDN-UHFFFAOYSA-N 281.443 4.574 0 50 CJAA biogenic,world C[C@]12CCC[C@@H]1[C@@H]1C[C@H](O)[C@H]3CCCC[C@]3(C)[C@@H]1CC2 36370817 YWCJOFRPTFJZBC-HTPGJIGFSA-N 276.464 4.780 0 50 CJAA O=C(c1ccccc1)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1c1ccccc1 104269330 KNPCOZLCCIYATA-OKYOBFRVSA-N 276.379 4.699 0 50 CJAA CC(C)(c1ccc(O)cc1)c1cc(Cl)c(O)c(Cl)c1 147361433 ZUPWAEAGAFKCJG-UHFFFAOYSA-N 297.181 4.731 0 50 CJAA in-vitro CC1(C)[C@]2(c3ccccc3)[C@H]3CC[C@H]3[C@@]12c1ccccc1 216354785 ORLWPLKEHIVOFI-YHELAOLJSA-N 274.407 4.942 0 50 CJAA Cc1ccc(N[P@](C)(=O)Oc2ccccc2)cc1C 282024 MUTJKLHCEITXBJ-LJQANCHMSA-N 275.288 4.617 0 50 CJAA Cc1c(Cl)cccc1NC(=O)c1ccc(Cl)cc1 293407 LLSQKQLYBLZQIL-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA O=C(c1ccccc1)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1c1ccccc1 216314527 KNPCOZLCCIYATA-CADBVGFASA-N 276.379 4.699 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C=CCC[C@@]43C)[C@@H]1CC[C@@H]2O 257359139 YPWLKPQPRGJOML-DWQYQCALSA-N 274.448 4.556 0 50 CJAA Fc1ccccc1Nc1nc2c(s1)CCc1ccccc1-2 88906 MAOZCGXBYVHQHF-UHFFFAOYSA-N 296.370 4.791 0 50 CJAA Cc1cc(C)cc(O[P@@](C)(=O)Nc2ccccc2F)c1 203201 KUFFPTZFAJTZNO-HXUWFJFHSA-N 293.278 4.756 0 50 CJAA c1ccc2cc(OCCCCCN3CCCCC3)ccc2c1 2494160 AUIBHSGUPMWLFU-UHFFFAOYSA-N 297.442 4.875 0 50 CJAA CCCCNCCCCOc1c(C)cccc1C(C)(C)C 3001926 JJMKWZGBCWUXDS-UHFFFAOYSA-N 291.479 4.841 0 50 CJAA Cc1ccc(SCc2nc(-c3cccc(C)c3)no2)cc1 7781564 FHXMXSOKGRCSOL-UHFFFAOYSA-N 296.395 4.646 0 50 CJAA Cc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 112547 MVSVJTNRTHIRTQ-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA CC[C@H](NC(=O)c1oc2ccccc2c1C)c1ccccc1 6699429 NGXXETASDIZPIR-INIZCTEOSA-N 293.366 4.622 0 50 CJAA FC1(F)CCC[C@H](Nc2ccc3ncsc3c2)CC1 2325770580 CPQBEONTWPTIIV-JTQLQIEISA-N 282.359 4.676 0 50 CJAA Cc1cc(Nc2ccccc2C)c2cccc(C)c2n1 183375 WDCSUVPNJWFDAJ-UHFFFAOYSA-N 262.356 4.904 0 50 CJAA Cc1cc(C)c(NC(=O)c2ccccc2Cl)c(C)c1 398160 GGUSVCZEIJYNJF-UHFFFAOYSA-N 273.763 4.518 0 50 CJAA Cc1ccccc1-c1csc(Nc2ccccc2)n1 5712090 WBHRWLASLLLTAO-UHFFFAOYSA-N 266.369 4.862 0 50 CJAA CCCSc1ccccc1C(=O)Nc1ccccc1F 6702991 STSFFIKPRMUSMV-UHFFFAOYSA-N 289.375 4.580 0 50 CJAA CC[C@@H](C)c1ccc(NC(=O)N2CCCC[C@@H]2C)cc1 6725574 ZQGZNYYRVGGBKL-KGLIPLIRSA-N 274.408 4.606 0 50 CJAA Clc1cc(Cl)c2c(Cl)c3c(nc2c1)CCC3 11763973 WXMXVYXMOJVFLB-UHFFFAOYSA-N 272.562 4.684 0 50 CJAA C[Si](C)(C)C1=CCCCCCCCCC[C@@H]1O 254743024 HSJGAKSXDOSLQQ-AWEZNQCLSA-N 254.490 4.676 0 50 CJAA CCSc1nc2ccccc2n1Cc1ccccc1C 34982 WJJWSLQDIRXZEK-UHFFFAOYSA-N 282.412 4.505 0 50 CJAA O=C(Nc1ccc(Cl)cc1)c1csc2c1CCCC2 178776 UGNYSNAUVYWURJ-UHFFFAOYSA-N 291.803 4.533 0 50 CJAA Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1 405609 ULRPNMQVQQCEGI-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA COc1cc(C(C)(C)C)ccc1OC(=O)Nc1ccccc1 4957784 OJWAENOYFFOSIO-UHFFFAOYSA-N 299.370 4.604 0 50 CJAA CC(C)(C)c1ccc(C(=O)Nc2ccc(F)cc2F)cc1 99834 ASIUSBPIMKVLQE-UHFFFAOYSA-N 289.325 4.515 0 50 CJAA Cc1cc(C)c(NC(=O)C[C@H](C)c2ccccc2)c(C)c1 275277 GGPQVZOAVUDZCO-AWEZNQCLSA-N 281.399 4.744 0 50 CJAA O=C(CCSc1ccc(Cl)cc1)c1cccs1 1404700 YTGVKXLJZYLKML-UHFFFAOYSA-N 282.817 4.767 0 50 CJAA CCN(CC)CCCCCCOc1ccc(C)cc1C 2885661 XGEOBOLSBWNMCY-UHFFFAOYSA-N 277.452 4.584 0 50 CJAA COc1ccccc1C[C@@H](C)Nc1ccc(F)c(Cl)c1 279551 PZONJURDASUDGJ-LLVKDONJSA-N 293.769 4.531 0 50 CJAA CC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2ccc(O)cc12 448697 FQYFPSDOAKZALI-UHFFFAOYSA-N 299.757 4.501 0 50 CJAA CC(C)Oc1cccc(C(=O)Nc2ccc(C(C)C)cc2)c1 858991 ZTMWVJWXASLULJ-UHFFFAOYSA-N 297.398 4.850 0 50 CJAA CCc1cccc(CC)c1NC(=O)C[C@@H](C)c1ccccc1 2847259 HTASRGGDZWIQHB-OAHLLOKOSA-N 295.426 4.944 0 50 CJAA CCNCc1ccc(Cl)cc1Oc1ccc(Cl)cc1 163463734 XVLHGHAOCGPTDU-UHFFFAOYSA-N 296.197 4.895 0 50 CJAA Cc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)c1ccccc1 618257145 SFMKMMONEMUPJI-HNNXBMFYSA-N 293.410 4.928 0 50 CJAA Cc1ccc(N[C@@H](c2ccccc2)c2ccncc2)cc1 236132 LYTDMFYRQQOOCY-IBGZPJMESA-N 274.367 4.592 0 50 CJAA Cc1ccc(-c2noc(-c3ccc(C)cc3Cl)n2)cc1 523036 SCPCQDBRSAKIFO-UHFFFAOYSA-N 284.746 4.674 0 50 CJAA c1ccc(NCc2ccc(CNc3ccccc3)cc2)cc1 2516810 DXWQPWMYKQYRDS-UHFFFAOYSA-N 288.394 4.911 0 50 CJAA in-vitro CCCOc1c(Cl)cc(Br)cc1Cl 90411444 OVWDRIKGYAISCB-UHFFFAOYSA-N 283.980 4.545 0 50 CJAA in-vitro O=C1C[C@@H](c2cccs2)Nc2ccc3ccccc3c21 276282 HBNSOAUDSMQJPC-AWEZNQCLSA-N 279.364 4.641 0 50 CJAA Cc1ccc(Cl)cc1NC(=O)c1ccccc1Cl 335673 AEGVAYXMYTXAKN-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA CC1(C)CCC(C)(C)c2cc(Br)ccc21 1758673 NLOOVMVNNNYLFS-UHFFFAOYSA-N 267.210 4.798 0 50 CJAA CCCCCCOC(=O)Sc1nc2ccccc2o1 2842389 IRCNGYPTZXRGFC-UHFFFAOYSA-N 279.361 4.637 0 50 CJAA c1ccc2c(c1)n(C1CCCCC1)c[n+]2C1CCCCC1 44583784 LKCQZUYRWKQRDY-UHFFFAOYSA-N 283.439 4.939 0 50 CJAA CCCc1ccc(-c2ccc(OCC)c(F)c2F)cc1 141760000 RYPOSVPGRBGCKW-UHFFFAOYSA-N 276.326 4.983 0 50 CJAA C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3[C@H](O)CCC[C@]3(C)[C@H]1CC2 257345722 HEGJUOCNFOFQSY-GFAGPORBSA-N 276.464 4.780 0 50 CJAA CSCCSCCCOc1ccc(C(C)(C)C)cc1 2325842832 JUWUNUFIXPQROK-UHFFFAOYSA-N 298.517 4.849 0 50 CJAA Cc1ccc(-c2ccc(NC(=O)c3ccccc3)cc2)o1 443871 HXRGBTQEJOTBBR-UHFFFAOYSA-N 277.323 4.507 0 50 CJAA CC(C)NCCCCOc1ccccc1-c1ccccc1 3001807 PTTDYHRQNKYRLV-UHFFFAOYSA-N 283.415 4.511 0 50 CJAA COc1ccc(/C(C)=C(\C)c2ccc(OC)cc2)cc1 17111751 AVDZRLFBDGAZLP-BUHFOSPRSA-N 268.356 4.654 0 50 CJAA CC(C)(C)c1ccc(-c2cc(-c3ccccc3O)n[nH]2)cc1 100565977 GKFUWGIKXZPLAX-UHFFFAOYSA-N 292.382 4.747 0 50 CJAA CC(=O)c1ccc(Oc2cc(C)ccc2C(C)C)nc1 212864843 ZKMYEBVDYDEWRH-UHFFFAOYSA-N 269.344 4.508 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](F)CC[C@@]43C)[C@H]1CC[C@@H]2O 257355906 DKYZAPZHDVDDSJ-GODJRVASSA-N 294.454 4.728 0 50 CJAA C[C@@H]1CC[C@@H](C)c2c1[nH]c1c(Br)cccc21 675076425 NMTNSUWCZPWQMN-RKDXNWHRSA-N 278.193 4.931 0 50 CJAA CC(=O)N1[C@@H](C)c2ccccc2C(C)(C)CC12CCCCC2 1119526 ZOUZBYNFKZTCNL-HNNXBMFYSA-N 299.458 4.980 0 50 CJAA Cc1c(Br)sc2ccc(Cl)cc12 161436 RWFPSUKDYYBMHU-UHFFFAOYSA-N 261.571 4.626 0 50 CJAA in-vitro CC(C)Cc1ccc([C@@H]2CCC[C@@H](CC(=O)O)C2)cc1 392276 LBCKXAPXTNZPSS-NVXWUHKLSA-N 274.404 4.634 0 50 CJAA Cc1nc(CN[C@H](C)c2cc3ccccc3s2)cs1 169186263 OQYXCUKFNIJUKQ-SNVBAGLBSA-N 288.441 4.517 0 50 CJAA CCCN(C(=O)OC(C)(C)C)c1ccc(Cl)c(F)c1 261494060 OVRHKILQDQKWDH-UHFFFAOYSA-N 287.762 4.631 0 50 CJAA FC(F)Oc1c(Cl)ccc(C(F)F)c1Cl 263623802 KVSNRZOAYALENN-UHFFFAOYSA-N 263.017 4.532 0 50 CJAA O=C(/C=C/c1ccccc1Cl)Nc1ccc(Cl)cc1 64094 NHWMHWZPFHSZMQ-BJMVGYQFSA-N 292.165 4.645 0 50 CJAA Cc1nc2ccccc2n1Cc1ccc(C(C)(C)C)cc1 255340 LMZAAYBPANJHAY-UHFFFAOYSA-N 278.399 4.691 0 50 CJAA O=C(Cc1ccc(-c2ccccc2)cc1)c1ccccc1 1664170 HZXXIQLDHPWKLO-UHFFFAOYSA-N 272.347 4.779 0 50 CJAA CCc1ccccc1NC(=O)Nc1cccc(Cl)c1C 4826908 JMAHBSWQVJQTOV-UHFFFAOYSA-N 288.778 4.855 0 50 CJAA CC[C@@H](NC(=O)Nc1ccc(C)cc1C)c1ccccc1 6603844 ZEMPTUXOPQAFLW-MRXNPFEDSA-N 282.387 4.576 0 50 CJAA C[C@@]12CCC[C@]1(C)[C@](C)(C/C=C/[Si](C)(C)C)C(=O)C2 169827431 VBJFVWJVNXXJAP-MMVAEHJNSA-N 278.512 4.986 0 50 CJAA c1ccc([C@@]23[C@H]4CC[C@H]2[C@H]2CC[C@@H]4[C@]23c2ccccc2)cc1 253588627 KTOWSWYNZBSDNI-YVZLVKDNSA-N 286.418 4.942 0 50 CJAA c1ccc([C@]23[C@H]4CC[C@@H]2[C@@H]2CC[C@H]4[C@@]23c2ccccc2)cc1 253588628 KTOWSWYNZBSDNI-ZPAAAXQSSA-N 286.418 4.942 0 50 CJAA C[C@H]1CCCc2c1[nH]c1c(Br)cc(F)cc21 675077130 YIXWUKJICRTFDZ-ZETCQYMHSA-N 282.156 4.509 0 50 CJAA CC[C@H]1CCCCN1c1nc2cc(C(C)C)ccc2o1 1859816849 MJRKYXFLOIXCPL-AWEZNQCLSA-N 272.392 4.720 0 50 CJAA Cc1ccc([C@@H]2CCCN2C(=O)Nc2ccccc2C)cc1 36620421 IFNKAGUFZBWAQY-SFHVURJKSA-N 294.398 4.672 0 50 CJAA C[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)Nc1ccc(Cl)cc1 240540871 GPWDZLJHFKEGPH-LALPHHSUSA-N 292.810 4.525 0 50 CJAA COc1ccc2oc3cc(C)nc(-c4ccccc4)c3c2c1 280632 POXMYBOBPAUIME-UHFFFAOYSA-N 289.334 4.965 0 50 CJAA biogenic O=C(Nc1ccccc1)Oc1ccc(Cl)cc1Cl 285723 RVDSSFLBIFXDNI-UHFFFAOYSA-N 282.126 4.604 0 50 CJAA Clc1cccc(Cl)c1SCCc1ccncc1 371780 VCKSAIJAZDSSSW-UHFFFAOYSA-N 284.211 4.723 0 50 CJAA Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)O)c2c1 3882431 UKVYTICTOCBCIP-UHFFFAOYSA-N 297.741 4.562 0 50 CJAA CC(=O)c1cc2c(cc1C)C(C)(C)[C@@H](C)[C@H]2C(C)C 6070391 IMRYETFJNLKUHK-YVEFUNNKSA-N 258.405 4.865 0 50 CJAA in-vitro CC(C)Sc1ccccc1C(=O)Nc1ccccc1F 8480231 XCSCQALHWDHFBI-UHFFFAOYSA-N 289.375 4.579 0 50 CJAA Clc1ccc(Nc2ncnc3c2oc2ccccc23)cc1 9360796 MAAPIFKAOQWZEH-UHFFFAOYSA-N 295.729 4.773 0 50 CJAA CCCn1c(NCc2ccc(Cl)cc2)nc2ccccc21 617847 NAAFTAUAGAMTRF-UHFFFAOYSA-N 299.805 4.712 0 50 CJAA c1ccc(Cn2c3c(c4ccccc42)CCCC3)cc1 1226816 JWUGABHFERCMFZ-UHFFFAOYSA-N 261.368 4.568 0 50 CJAA Cc1ccc(Cl)c(OCCCCN2CCC[C@@H](C)C2)c1 3003700 QVUSWCYMMUOHHI-OAHLLOKOSA-N 295.854 4.539 0 50 CJAA C[C@@H](CC(c1ccccc1)c1ccccc1)N1CCCC1 96026503 OALRHBMGKXVTAC-KRWDZBQOSA-N 279.427 4.693 0 50 CJAA Cc1cncc([C@@H](C)Nc2cccc(OC3CCCC3)c2)c1 184436227 BGRZAVMAMQLPLH-OAHLLOKOSA-N 296.414 4.885 0 50 CJAA CCc1cccn(Cc2ccc(C3CCCCC3)cc2)c1=O 2325863589 PHOASVDLOGPFIV-UHFFFAOYSA-N 295.426 4.507 0 50 CJAA CCN(CC)c1ccc(-c2ccc3ccccc3n2)cc1 216582 KVEFSERWIAYNPO-UHFFFAOYSA-N 276.383 4.748 0 50 CJAA COc1ccccc1OCc1c(Cl)cccc1Cl 618277 OAMBEUZBJGJHPI-UHFFFAOYSA-N 283.154 4.581 0 50 CJAA C[C@@H](CNC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1 1156700 NXYHIZYRJJVPNY-HNNXBMFYSA-N 295.426 4.518 0 50 CJAA O=C(NC1CCCCC1)c1ccccc1Oc1ccccc1 1189819 GSMFGUXHZBKGIT-UHFFFAOYSA-N 295.382 4.541 0 50 CJAA C1=Nc2ccccc2N=Cc2cc3ccccc3cc21 4582786 ASSQRFQUATULIR-UHFFFAOYSA-N 256.308 4.654 0 50 CJAA Cc1cc(C(C)(C)C)ccc1OC(=O)Nc1ccccc1 4957782 VBZIHKZQZGEGQF-UHFFFAOYSA-N 283.371 4.903 0 50 CJAA Clc1ccc(Cl)c(OCc2ccccc2)c1 96463102 SBJJUQNACMBQTK-UHFFFAOYSA-N 253.128 4.572 0 50 CJAA C1CCC(CN2CCC[C@@H](C3CCCCC3)C2)CC1 1196409770 JMADKYDWRNWIGH-GOSISDBHSA-N 263.469 4.859 0 50 CJAA O=C(Cc1cccs1)Nc1ccccc1-c1ccccc1 235592 SNKXFHYWHVCNIZ-UHFFFAOYSA-N 293.391 4.596 0 50 CJAA Clc1nc(-c2ccccc2)c2c(n1)-c1ccccc1CC2 2499399 JBGYFFRFGCWACS-UHFFFAOYSA-N 292.769 4.563 0 50 CJAA CC1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)S1 4578821 YWBWCQBRPLTUBG-JKSUJKDBSA-N 253.370 4.634 0 50 CJAA CC(C)=CCC/C(C)=C/CC(C)(C)[C@@H]1OC[C@H](C)O1 4611587 GFPWXNLKDDVGJQ-KFOKOMITSA-N 266.425 4.857 0 50 CJAA Cc1ccc(SCc2cc(C)nc3ccccc23)nc1 170630223 NAGBFXFZZRYJFS-UHFFFAOYSA-N 280.396 4.539 0 50 CJAA O[C@H](c1ccc(-c2cccc3cnccc23)cc1)C1CCC1 2325755203 MQZSAKHYSQJHFT-FQEVSTJZSA-N 289.378 4.735 0 50 CJAA COc1ccc(C[C@@H](C)Nc2ccc(F)c(Cl)c2)cc1 279964 OFTSDRLISFYUJS-LLVKDONJSA-N 293.769 4.531 0 50 CJAA CC[C@H]1CCCCN1C(=O)c1ccc(-c2ccccc2)cc1 1117194 RUWKBGJZNWSVGT-IBGZPJMESA-N 293.410 4.758 0 50 CJAA O[C@H](c1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1 4290115 ORTUOKHMNDXTIE-CYBMUJFWSA-N 287.573 4.729 0 50 CJAA CCCCc1ccc(NC(=O)/C=C/c2ccccc2)cc1 5591165 PTYYAXHFTSVYQQ-NTCAYCPXSA-N 279.383 4.681 0 50 CJAA C[Si](C)(C)[C@@]12CCCCCCCCCC[C@@H]1O2 169827621 JNOUXUDFXSQSSB-GJZGRUSLSA-N 254.490 4.916 0 50 CJAA O=C(c1ccccc1)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1c1ccccc1 247830044 KNPCOZLCCIYATA-INDMIFKZSA-N 276.379 4.699 0 50 CJAA COc1ccc(C(=S)N(CC(C)C)c2ccccc2)cc1 409888 CHPGVFSKMWOICP-UHFFFAOYSA-N 299.439 4.533 0 50 CJAA CSc1ccccc1C(=O)Nc1c(C)cc(C)cc1C 2875587 QXDMMKMVMMEBDC-UHFFFAOYSA-N 285.412 4.586 0 50 CJAA Cc1cccc(OCCOCC[C@H]2CCC[C@@H](C)C2)c1 3003378 VHSYBFSFAXYKQL-NVXWUHKLSA-N 276.420 4.607 0 50 CJAA Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)s1 13329696 QVXRRQFMGXUESU-UHFFFAOYSA-N 293.391 4.976 0 50 CJAA CC1(O)C[C@]23CCCCCCCCCC[C@@]2(CC(=O)C3)C1 45071314 LTHSNHCVEITGPQ-RTBURBONSA-N 292.463 4.782 0 50 CJAA CCc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1 63986 LULIAQUGJKZFHY-KPKJPENVSA-N 285.774 4.554 0 50 CJAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 3850088 QUKZBUCPOSYYFO-LYPURALISA-N 276.464 4.780 0 50 CJAA biogenic C[N+]1=C(/C=C/c2ccccc2F)C(C)(C)c2ccccc21 5008654 XSSPWJZCPFHKAA-OUKQBFOZSA-N 280.366 4.545 0 50 CJAA CCCCOc1ccc(Cl)c(OCCCC)c1 90447611 OZXBRLDPAHDEKM-UHFFFAOYSA-N 256.773 4.698 0 50 CJAA O=Cc1cc(Cl)c(-c2ccc(F)cc2F)c(Cl)c1 114356647 VMXGEPAEHMHKKL-UHFFFAOYSA-N 287.092 4.751 0 50 CJAA Clc1cc2c(cc1Cl)[C@H]1c3ccccc3[C@H]3[C@@H]2[C@H]13 216280205 BFFUYBXAXNGKRS-QKPAOTATSA-N 273.162 4.950 0 50 CJAA CC(=O)c1ccc(-c2ccc(CN3CCCCC3)cc2)s1 426380291 CITPJTHCXJNVRC-UHFFFAOYSA-N 299.439 4.604 0 50 CJAA Fc1ccc2nc(C(Cl)(Cl)Cl)cc(Cl)c2c1 2583866 QQZORGMGEWUHTQ-UHFFFAOYSA-N 298.959 4.854 0 50 CJAA in-vitro CCCCP(=O)(CCCC)Nc1ccc(C)cn1 3877635 IMCCIXFIGPZDEU-UHFFFAOYSA-N 268.341 4.680 0 50 CJAA CC(C)(C)c1ccc(-c2noc(-c3ccccc3)n2)cc1 4810723 NEWRPZJCSDPFOG-UHFFFAOYSA-N 278.355 4.701 0 50 CJAA Cc1cccc(NC(=O)N2CCC[C@H]2c2cccc(F)c2)c1 36620450 KLXGZVSEQXBWII-KRWDZBQOSA-N 298.361 4.503 0 50 CJAA CC1=CC=C/C(=C/C=C2\C(C)=Nc3ccc(F)cc32)N1C 334157106 OJNWHNCXEZXWMB-IZKYPSLPSA-N 280.346 4.604 0 50 CJAA Cc1ccccc1N[C@@H]1C[C@H](C)Nc2c(C)cccc21 27704 PYQLHHXQFQICHB-WMLDXEAASA-N 266.388 4.661 0 50 CJAA CCOc1ccc(OCc2c(Cl)cccc2Cl)cc1 618178 NNPVPLJAXXIFOL-UHFFFAOYSA-N 297.181 4.971 0 50 CJAA Cc1ccc([C@]2(C)CC(C)(C)c3ccc(C)cc3O2)c(O)c1 1676596 MXPGQUVVLMPLEC-FQEVSTJZSA-N 296.410 4.985 0 50 CJAA biogenic Cc1cc(Cl)ccc1OCCCN(C)C1CCCCC1 2931249 XVLQDFLOEVGEOT-UHFFFAOYSA-N 295.854 4.682 0 50 CJAA COc1ccccc1OCCSc1ccc(Cl)cc1 4702010 QIOLYJQPTIBCQX-UHFFFAOYSA-N 294.803 4.520 0 50 CJAA CCCCCCC1Sc2sc(=O)sc2S1 96329109 HOVYEFTUVNBSDO-UHFFFAOYSA-N 278.489 4.664 0 50 CJAA Fc1cc(SC(F)(F)F)cc(Cl)c1Cl 263623637 JFOKSIMHBDGGDT-UHFFFAOYSA-N 265.058 4.744 0 50 CJAA CC1(C)C[C@@](C)(c2ccccc2)c2cc(F)ccc2N1 1738810610 KSOWYPQKVFXVFI-SFHVURJKSA-N 269.363 4.726 0 50 CJAA Cc1cccc(NC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)c1 41990 OXTDYIIYNSKNNY-YPMHNXCESA-N 298.213 4.525 0 50 CJAA CCCCCC(=O)Nc1ccc(Cl)cc1Cl 5501988 VICBOHZBJQSBJO-UHFFFAOYSA-N 260.164 4.512 0 50 CJAA CC(C)(Cc1cc(=O)c2ccccc2[nH]1)C1CCCCC1 8738730 VYYICVBNMAPVAJ-UHFFFAOYSA-N 283.415 4.677 0 50 CJAA O=C1C[C@@H](c2ccccc2)S[C@@H](c2ccccc2)C1 12376136 PPJHHCQGZVIWAR-CALCHBBNSA-N 268.381 4.565 0 50 CJAA in-vitro CSc1ccc2c(C)cc(N3CCCCCC3)nc2c1 23634035 PBVLUBIGOQYYSF-UHFFFAOYSA-N 286.444 4.646 0 50 CJAA CC(C)(C)c1ccc(C(F)(F)C(F)(F)F)cc1 63361008 VMUFPPKNBTYSBF-UHFFFAOYSA-N 252.226 4.638 0 50 CJAA Cc1cnc(-c2cccc(N[C@@H](C)c3cccc(O)c3)c2)o1 239762471 CLMMTJYTMPGGHJ-ZDUSSCGKSA-N 294.354 4.529 0 50 CJAA C[C@@H](Oc1ccccc1Cl)C(=O)c1cccc(Cl)c1 467169 YYJCDVPSNVKXTK-SNVBAGLBSA-N 295.165 4.644 0 50 CJAA Cc1cc(Cl)ccc1NC(=O)CC1CCCCC1 858607 DPZJECUUWJXYAB-UHFFFAOYSA-N 265.784 4.557 0 50 CJAA CC(C)CN1CC[C@H](C(c2ccccc2)c2ccccc2)C1 71772293 YYUHTHCEPRXXST-FQEVSTJZSA-N 293.454 4.796 0 50 CJAA O=C(c1ccccc1)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1c1ccccc1 104269335 KNPCOZLCCIYATA-VJANTYMQSA-N 276.379 4.699 0 50 CJAA COc1ccc([C@H](O)C[C@@H](C)CC(C)(C)C)c(Cl)c1 109790483 XBCYUWWQIUZZHY-IAQYHMDHSA-N 284.827 4.844 0 50 CJAA C[C@]12CCC[C@@H]1[C@@H]1C[C@H]3CCC[C@@](C)(C3=O)[C@@H]1CC2 216027700 NTOXLBGWBJNMLB-CNVOCDGBSA-N 260.421 4.598 0 50 CJAA COCn1c2ccc(Cl)cc2c2cc(Cl)ccc21 271931 GHIGALAOSIEAEP-UHFFFAOYSA-N 280.154 4.705 0 50 CJAA Fc1ccc(-c2csc(NCCc3ccccc3)n2)cc1 384269 CIJFGZUNXWJMIM-UHFFFAOYSA-N 298.386 4.604 0 50 CJAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](C)c1ccccc1 4569335 HZQGVIGDGRFMNJ-MXSMSXNCSA-N 288.431 4.794 0 50 CJAA Cc1ccc([C@@]2(C3CCCCC3)CCCCN2)cc1 5683805 YKPIUWJKEPGCEO-SFHVURJKSA-N 257.421 4.544 0 50 CJAA CC[C@H](C)Oc1cccc(NC(=O)Nc2ccccc2)c1 9269949 WCGCHZKCGCOCKJ-ZDUSSCGKSA-N 284.359 4.508 0 50 CJAA CC1=CC[C@H]([C@@H]2OC[C@H]3[C@@H](C)C=C(C)[C@H]2[C@@H]3C)CC1 248117394 VTXVEGAHFHYVAS-PZAYZMLXSA-N 260.421 4.596 0 50 CJAA O=C(Nc1ccc2ccccc2c1)c1ccc(Cl)s1 355509 WUOKZXMCDFZMFC-UHFFFAOYSA-N 287.771 4.807 0 50 CJAA COc1ccc(-c2csc(Nc3ccccc3)n2)cc1 711468 AKKBBBALMHJWAE-UHFFFAOYSA-N 282.368 4.562 0 50 CJAA CCCCN(CCCC)C(=O)Nc1ccccc1Cl 2161691 XJMJIFHAVPHETE-UHFFFAOYSA-N 282.815 4.774 0 50 CJAA C[C@@]12CCCCC1=CC(=O)[C@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 5276543 ZGSPYMZVGOJUKV-POGZOPGASA-N 272.432 4.908 0 50 CJAA CC12C(Cl)=CC(c3ccccc31)c1ccccc12 71782684 ZAZNZFVILOYBKD-UHFFFAOYSA-N 252.744 4.574 0 50 CJAA Cc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1cccs1)N2 222344497 HMSVJRMMRGMPKQ-OAUYIBNBSA-N 285.412 4.691 0 50 CJAA C[C@]12CCCC[C@@H]1CC(=O)[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257346339 YNUYWCOVJOACSH-OMEKBDSISA-N 274.448 4.988 0 50 CJAA C[C@@]12CCCC[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257346368 YWCJOFRPTFJZBC-HZFWPQPFSA-N 276.464 4.780 0 50 CJAA O=C(N1CCCC1)N1c2ccccc2Sc2ccccc21 91246 IHPFEJWVFJCIQK-UHFFFAOYSA-N 296.395 4.505 0 50 CJAA Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 123118 IANOMZFWVQGEPK-UHFFFAOYSA-N 286.334 4.744 0 50 CJAA Cc1cc(C)c2nc(C)cc(Nc3ccccc3)c2c1 348401 JOCSYPLYUWUKFZ-UHFFFAOYSA-N 262.356 4.904 0 50 CJAA C=C1c2cc(C)ccc2NC(=O)N1c1ccc(Cl)cc1 445649 AHDXUPRGXXIDEI-UHFFFAOYSA-N 284.746 4.671 0 50 CJAA CC(C)(C)c1ccccc1NC(=O)CC1CCCCC1 859173 YUJALUOJNORDGC-UHFFFAOYSA-N 273.420 4.893 0 50 CJAA CCc1cccc(CC)c1NC(=O)[C@@H]1C[C@H]1c1ccccc1 1115301 HUPVUUMMENQYNW-ZWKOTPCHSA-N 293.410 4.554 0 50 CJAA CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1 1536780 ZEUITGRIYCTCEM-QGZVFWFLSA-N 297.423 4.631 0 50 CJAA biogenic,in-vivo O=C(O)CCCCCCCCCCCC[C@@H]1CC[C@@H]2O[C@H]21 104105274 MBUAHSTXXJLPOJ-RYRKJORJSA-N 296.451 4.930 0 50 CJAA Cc1ccc([C@](O)(c2ccc(Cl)cc2)C(C)(C)C)cc1 399145 VBWYCAMSUUJVEE-SFHVURJKSA-N 288.818 4.930 0 50 CJAA CC[C@](C)(c1ccccc1)[C@@H](OC(C)=O)c1ccccc1 409659 CIOHRHPVIZMEAY-RBUKOAKNSA-N 282.383 4.659 0 50 CJAA COc1cccc2c1CCC1=C2CC[C@@H]2CC(=O)CC[C@@]12C 1729349 RDCZOTDSXBPLTR-ZUOKHONESA-N 296.410 4.564 0 50 CJAA CCCCc1c(C)nc2c(OC)cccc2c1Cl 2921306 BQSAXHSUADOBQZ-UHFFFAOYSA-N 263.768 4.548 0 50 CJAA CCCC(=O)Nc1ccccc1-c1nc2ccccc2s1 4554809 PRKNUGQLXKTQSE-UHFFFAOYSA-N 296.395 4.702 0 50 CJAA C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 39941869 DJTOLSNIKJIDFF-UDCICVEGSA-N 276.464 4.780 0 50 CJAA CC1=C(C)C([Si](C)(C)NC(C)(C)C)C(C)=C1C 170173204 ZXPSQIUMSOPNIA-UHFFFAOYSA-N 251.490 4.636 0 50 CJAA in-vitro Cc1ccsc1[C@H]1CC(=O)Nc2c1ccc1ccccc21 52141 QVWCHQOLLIQGNM-HNNXBMFYSA-N 293.391 4.684 0 50 CJAA CC(C)c1ccc(SCCc2ccccn2)cc1 190444 NTTRCZDZODRHLG-UHFFFAOYSA-N 257.402 4.540 0 50 CJAA Cc1ccc2nc(-c3ccccc3Cl)cc(C(=O)O)c2c1 374523 SYVNPWGGRKYTBV-UHFFFAOYSA-N 297.741 4.562 0 50 CJAA in-vitro Cc1ccc(O[C@H](C)C(=O)c2cccc(Cl)c2)cc1C 467157 QJJZXQSTRIGMSG-CYBMUJFWSA-N 288.774 4.607 0 50 CJAA Cc1ccc(Nc2nc(-c3ccccn3)cs2)cc1C 613021 XLPGLESRLBSAEJ-UHFFFAOYSA-N 281.384 4.566 0 50 CJAA CCCCCCC(F)(F)C(F)(F)Br 2530665 JBQWCKCORXWVOG-UHFFFAOYSA-N 265.088 4.580 0 50 CJAA biogenic FC(F)(F)c1c(Cl)c(Cl)nc(Cl)c1Cl 3190280 ODMXIQKLIHQOTC-UHFFFAOYSA-N 284.879 4.714 0 50 CJAA biogenic C[C@@]12C=CC[C@H]1[C@@H]1CC[C@H]3C[C@H](O)CC[C@]3(C)[C@H]1CC2 4352598 KRVXMNNRSSQZJP-PHFHYRSDSA-N 274.448 4.556 0 50 CJAA endogenous,in-man CCN(C(=O)/C=C/c1ccccc1Cl)C1CCCCC1 51514505 MEJGOQBYMRQAIO-OUKQBFOZSA-N 291.822 4.534 0 50 CJAA O=C(CC1CCCCC1)Nc1cccc(C(F)(F)F)c1 316273 XMWXMIVIUSBNRG-UHFFFAOYSA-N 285.309 4.614 0 50 CJAA S=C(Nc1ccccc1)c1cccc2ccccc12 401295 PFHOWPNCQNOHIV-UHFFFAOYSA-N 263.365 4.627 0 50 CJAA Cc1cc2ncn(Cc3ccc(C(C)C)cc3)c2cc1C 572556 FUISTPWDJJENSI-UHFFFAOYSA-N 278.399 4.825 0 50 CJAA Fc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1 25864 ZRUFADCCSVYTQW-UHFFFAOYSA-N 288.322 4.832 0 50 CJAA Cc1ccc(NC(=O)c2ccccc2Cl)c(Cl)c1 395826 XLBXIDLIMMBPEB-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA O=C(COc1ccccc1-c1ccccc1)c1ccccc1 992664 WGSBEPYBKQIAQL-UHFFFAOYSA-N 288.346 4.615 0 50 CJAA CCCCc1ccc(NC(=O)Nc2ccc(C)cc2)cc1 2165463 VUMLDNFKXBLXOD-UHFFFAOYSA-N 282.387 4.982 0 50 CJAA C[C@@H](Nc1ccc2ccoc2c1)c1ccccc1F 443080319 QWAVCULWUSLZLV-LLVKDONJSA-N 255.292 4.745 0 50 CJAA Cc1ccccc1C(=O)Nc1c(C)cccc1C(C)C 137142 CLBGRIPUFAKWHM-UHFFFAOYSA-N 267.372 4.679 0 50 CJAA Cc1cccc(-c2cn(-c3ccccc3)c(=S)[nH]2)c1 396060 KHKKSUQAGQGENG-UHFFFAOYSA-N 266.369 4.510 0 50 CJAA CC[C@@H](C)c1ccc(NC(=O)Nc2ccccc2)cc1 406730 GEGNPKHRHHRDBO-CYBMUJFWSA-N 268.360 4.844 0 50 CJAA O=Cc1ccccc1Nc1c(Cl)cccc1Cl 2510767 MILOIOYXRHLAAH-UHFFFAOYSA-N 266.127 4.550 0 50 CJAA in-vitro CCN(CC)CCCCCOc1ccc(C(C)(C)C)cc1 2880553 BOTKIVOLSCICEJ-UHFFFAOYSA-N 291.479 4.875 0 50 CJAA CCCSc1ccccc1C(=O)N[C@@H](C)c1ccccc1 13944968 FCMPQIWHOYJZCY-AWEZNQCLSA-N 299.439 4.680 0 50 CJAA Clc1ccc(/C=C/C[C@H]2CCCCN2)cc1Cl 146266277 LFCVWGWUIDRFEZ-AAOUONPWSA-N 270.203 4.539 0 50 CJAA CCCCCCSc1ccc(C(=O)CC)cc1 5046396 GECLFLBOJBHIRO-UHFFFAOYSA-N 250.407 4.952 0 50 CJAA COc1cccc2c(C)cc(NC3CCCCCC3)nc12 5537774 KCBPIAPXCGUZBF-UHFFFAOYSA-N 284.403 4.687 0 50 CJAA CCC(C)(C)c1ccc(Oc2ccccc2)c(N)c1 393541 VFOIQSOOCHQWGA-UHFFFAOYSA-N 255.361 4.749 0 50 CJAA O=C(Nc1cccc(Cl)c1)c1ccc(-c2ccccc2)o1 409498 QBBJGTABUONZCG-UHFFFAOYSA-N 297.741 4.852 0 50 CJAA c1ccn(-c2ccc(-c3ccc(-n4cccc4)cc3)cc2)c1 1063709 HVUUTTVQXFHWTC-UHFFFAOYSA-N 284.362 4.935 0 50 CJAA COc1cccc(OCCCCCCSC(C)C)c1 2880559 ZMUCHLCRDCLHHN-UHFFFAOYSA-N 282.449 4.776 0 50 CJAA c1csc(-c2cc(N3CCCCC3)c3ccccc3n2)c1 88024 SSWHDVCIDUKFPK-UHFFFAOYSA-N 294.423 4.954 0 50 CJAA CC(C)Oc1ccc(-c2ccc(OC(C)C)cc2)cc1 197412 MUGJUOWJTRLDCB-UHFFFAOYSA-N 270.372 4.928 0 50 CJAA CCC(=O)c1ccc(OCc2c(F)cccc2Cl)cc1 620875 IAZKCRDBMIDKTK-UHFFFAOYSA-N 292.737 4.651 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C=CCC[C@]43C)[C@@H]1CC[C@@H]2O 257359140 YPWLKPQPRGJOML-HZFWPQPFSA-N 274.448 4.556 0 50 CJAA Cc1cc(C)c(C(=O)Nc2ccc(OC(C)C)cc2)c(C)c1 144401 OBRCLIBNGOVHHY-UHFFFAOYSA-N 297.398 4.651 0 50 CJAA Cc1cc(C)c(OCCCN(C)Cc2ccccc2)c(C)c1 2821810 YOPYARSDGIQNNC-UHFFFAOYSA-N 297.442 4.513 0 50 CJAA CC(C)Cc1ccc([C@H](C)c2nc3ccccc3[nH]2)cc1 99345 SOGGLHQFUVHVFT-AWEZNQCLSA-N 278.399 4.913 0 50 CJAA O=C(Nc1ccccc1Cl)c1csc2c1CCCC2 568002 ZQUOSBYARYTYNE-UHFFFAOYSA-N 291.803 4.533 0 50 CJAA CCCCOc1ccc(CN2CCCC[C@@H]2CC)cc1 2489838 AYBORCGVRBOEIZ-KRWDZBQOSA-N 275.436 4.630 0 50 CJAA C[C@H](NCc1ccccc1OC1CCCC1)c1ccccc1 2886554 QHUGSTKYAFIEFY-INIZCTEOSA-N 295.426 4.859 0 50 CJAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@@H]2CCC[C@@]1(C)C(=O)O 5092253 RRVBBFUUFJASCL-ZHALLVOQSA-N 286.415 4.731 0 50 CJAA CCC1CCC(c2ccc(C(=O)CCN(C)C)cc2)CC1 184324 CFRXWVFEBZXNCO-UHFFFAOYSA-N 287.447 4.505 0 50 CJAA c1ccc(C2(c3ccccc3)SCCCS2)cc1 396799 QHKITCYPPCMIOR-UHFFFAOYSA-N 272.438 4.758 0 50 CJAA CCN(C(=O)CCC1CCCCC1)c1ccccc1C 463160 FXYYQISDBZIIPO-UHFFFAOYSA-N 273.420 4.708 0 50 CJAA C[C@@H](Oc1ccccc1Cl)C(=O)c1ccc(Cl)cc1 467073 NYHXJINZQUKDEB-SNVBAGLBSA-N 295.165 4.644 0 50 CJAA Clc1ccc2c(c1)[C@@H]1OCCC[C@H]1[C@@H](c1ccccc1)N2 114877353 CXOFUBJHHGOFDV-BMGDILEWSA-N 299.801 4.975 0 50 CJAA CCc1ccc(NC(=O)[C@H](C)SCc2ccccc2)cc1 469059 ATYWLGKMGCXZJE-AWEZNQCLSA-N 299.439 4.509 0 50 CJAA CCCCCCc1csc(-c2cccc(C(=O)O)c2)n1 127929883 JICAXHKNDHIXQL-UHFFFAOYSA-N 289.400 4.631 0 50 CJAA Cc1cc(=O)oc2cc3occ(-c4ccccc4)c3cc12 68639 QBOFGIJNZZENAV-UHFFFAOYSA-N 276.291 4.515 0 50 CJAA biogenic Cc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1 101533 OJOSSTHPRJBTFW-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA COc1cccc2c(Nc3ccc(C)c(C)c3)cc(C)nc12 142056 IUOSHHNAABTHDJ-UHFFFAOYSA-N 292.382 4.912 0 50 CJAA CC(=O)CCc1oc2ccccc2c1-c1ccc(C)o1 184190 UVOQXMVMZINGTM-UHFFFAOYSA-N 268.312 4.523 0 50 CJAA biogenic Cc1ccccc1C(=O)Nc1cccc(Cl)c1Cl 245726 JDYITZIFMDXHLU-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA CCOc1ccccc1NC(=O)N([C@@H](C)CC)[C@H](C)CC 16527413 DAWPNSXFYHEEJY-OKILXGFUSA-N 292.423 4.516 0 50 CJAA C[C@@H]1C[C@@H]1c1nc(-c2cccc(Oc3ccccc3)c2)no1 603644822 HLWJEVTWMLKJGV-WBMJQRKESA-N 292.338 4.652 0 50 CJAA C[C@H](Cc1ccoc1)N[C@H](C)c1ccc(Cl)c(Cl)c1 2325870450 YMUIJESCOHVJBF-GHMZBOCLSA-N 298.213 4.868 0 50 CJAA c1ccc(CCCCN2CCC(c3ccccc3)CC2)cc1 2557962 HQGDPZPNAXRCSA-UHFFFAOYSA-N 293.454 4.889 0 50 CJAA in-vitro CC[C@H]1CCCCN1CCCCOc1cccc(Cl)c1 3633601 MZDPHEFACOEMHC-INIZCTEOSA-N 295.854 4.764 0 50 CJAA CC(C)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 3996474 LOSQKBWIHGGZKQ-UHFFFAOYSA-N 297.442 4.965 0 50 CJAA C[C@H](c1ccccc1)n1c(=S)[nH]c2cc(Cl)ccc21 5687687 XUIQRYPEKDREKP-SNVBAGLBSA-N 288.803 4.962 0 50 CJAA Cc1ccc(Sc2ccccc2C2CCNCC2)cc1 34003654 CVASBKDYSQKLSO-UHFFFAOYSA-N 283.440 4.613 0 50 CJAA investigational Fc1cccc(Oc2cc(C(F)(F)F)cc(Cl)n2)c1 225785710 WGFNHHYVYFQRGT-UHFFFAOYSA-N 291.631 4.685 0 50 CJAA CCCCc1ccc(-c2ccc(C(=O)O)c(C)c2)cc1 261508062 PIALFCZHTBMPDA-UHFFFAOYSA-N 268.356 4.703 0 50 CJAA in-vitro Cc1ccc(Nc2nc(-c3cccs3)cs2)cc1 296761 MCQHXBBXBZIHPU-UHFFFAOYSA-N 272.398 4.924 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)CCc2ccccc2)cc1 450106 RFQXUWRDIXACGO-HNNXBMFYSA-N 281.399 4.771 0 50 CJAA biogenic CCCCC1CCC(C(=O)Nc2ccccc2F)CC1 2866554 WPXDGSLOYHGBRU-UHFFFAOYSA-N 277.383 4.761 0 50 CJAA Cc1cccc(C)c1OCCCCCSC(C)C 2885590 YQUPPSWOOWOVII-UHFFFAOYSA-N 266.450 4.994 0 50 CJAA C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c2ccccc12 11616593 FTSQZNUQZBAPET-CYBMUJFWSA-N 276.335 4.695 0 50 CJAA in-man Cc1ccc(NC(=O)N2CCC[C@@H]2c2cccc(C)c2)cc1 36620755 LJXJXXFBPRVYOG-GOSISDBHSA-N 294.398 4.672 0 50 CJAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2cc(O)cnc21 198020128 ZUSOZHLCLXPEGW-UHFFFAOYSA-N 290.483 4.766 0 50 CJAA Cc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1Cl 137436 WWSOYBJDLIIURH-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA O=C(Nc1ccccc1)Nc1cc(Cl)ccc1Cl 236280 VHHLYPQILMTDRM-UHFFFAOYSA-N 281.142 4.637 0 50 CJAA COc1ccc(CN[C@@H]2CCCC[C@H]2C)c2ccccc12 293185 GMTJIBVWBOAREF-RDTXWAMCSA-N 283.415 4.517 0 50 CJAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1Cl 293518 KSSIYVKIKWJNNT-UHFFFAOYSA-N 299.679 4.611 0 50 CJAA Cc1ccc(NC(=O)c2ccccc2Cl)cc1Cl 348087 OCJWUINPGKPIAN-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA CC[C@@H](NC(=O)c1csc2c1CCCC2)c1ccccc1 372278 CZNQLFDIDDHQIC-MRXNPFEDSA-N 299.439 4.508 0 50 CJAA Cc1cc(OCCCN2CCC[C@H](C)C2)cc(C(C)C)c1 2822324 PRZJLXLGGDAOLW-INIZCTEOSA-N 289.463 4.619 0 50 CJAA N=C1N=NC(c2ccc(F)cc2)=CS/C1=C/c1ccco1 4338603 WISXKKCRGJGHEE-DMPJFMNPSA-N 299.330 4.934 0 50 CJAA C[C@@H]1C(C)(C)c2cc3c(cc2C1(C)C)[C@H](C)CC3=O 33609799 WWKFORUUJNAPKB-MNOVXSKESA-N 256.389 4.581 0 50 CJAA Cc1cnc2[nH]ccc(-c3ccc(C4(C)CC4)cc3)c1-2 2325861549 TUHKCGLQKVECGW-UHFFFAOYSA-N 262.356 4.541 0 50 CJAA CCCCOc1cc(C(F)(F)F)ccc1Br 95495704 AHYDJHQOBPJIEO-UHFFFAOYSA-N 297.114 4.647 0 50 CJAA Cc1cc(Nc2ccc(O)cc2)c2cc(Cl)ccc2n1 71615 FIKFAFBESBWJFH-UHFFFAOYSA-N 284.746 4.646 0 50 CJAA Cc1oc2cc(OC(C)C)ccc2c(=O)c1-c1ccccc1 189972 PCCKAQNSDCEGBC-UHFFFAOYSA-N 294.350 4.556 0 50 CJAA biogenic CC[C@@H](C)c1ccc(NC(=O)C2CCCCC2)cc1 409037 WTKPSEYOHHQRSA-CYBMUJFWSA-N 259.393 4.719 0 50 CJAA c1ccc(-c2[nH]c3ccccc3c2-c2ccccn2)cc1 1728777 OIKSDONQUJLCOE-UHFFFAOYSA-N 270.335 4.897 0 50 CJAA CCN(CC)CCCCCCOc1cc(C)cc(C)c1 2894793 OKBWMVXZUSBPNY-UHFFFAOYSA-N 277.452 4.584 0 50 CJAA CC1=CC[C@H]2C[C@H]1[C@@H](c1ccc(N(C)C)cc1)OC2(C)C 135620303 IKRRUIHRPYXQEQ-CGTJXYLNSA-N 285.431 4.575 0 50 CJAA C[C@@H](Nc1ccc2sncc2c1)c1ccccc1F 1875268827 AGBMUASUPKOLMT-SNVBAGLBSA-N 272.348 4.609 0 50 CJAA Cc1cccc2c1[C@H](C)C[C@@H]2Nc1ccc2c(c1)ncn2C 2325759424 RZBCRHPEGBTUCV-CJNGLKHVSA-N 291.398 4.542 0 50 CJAA Cc1ccc(NC(=O)CSC2CCCCC2)cc1Cl 149419 VJJVPOUFWBVEBS-UHFFFAOYSA-N 297.851 4.653 0 50 CJAA CCN(CC)CCCCCCOc1c(C)cccc1Cl 2900880 WHCYLSJLXDQKOQ-UHFFFAOYSA-N 297.870 4.929 0 50 CJAA CC(C)(C)OC(=O)n1c(Cl)cc2c(Cl)cccc21 261493414 APCUUZDNOXPRSG-UHFFFAOYSA-N 286.158 4.731 0 50 CJAA Cc1cccc(N[C@@H](c2ccc(F)cc2)[C@H]2CCCC2=O)c1 210431 RUBDQXCBFVLPSG-HKUYNNGSSA-N 297.373 4.657 0 50 CJAA O=C(Nc1cccc(Cl)c1Cl)OC1CCCCC1 396360 DQAHYIWJPLIJEL-UHFFFAOYSA-N 288.174 4.875 0 50 CJAA CSc1ccc(OC(=O)Nc2cccc(Cl)c2)cc1 398797 PXYJEFRNKHXNFM-UHFFFAOYSA-N 293.775 4.673 0 50 CJAA Cc1cc(C)c(C(=O)c2cccc(C(F)(F)F)c2)c(C)c1 3132107 GLYBFKWEIZWJMW-UHFFFAOYSA-N 292.300 4.862 0 50 CJAA CC(C)=CC(=O)NC1CCCCCCCCCCC1 4056714 KXAXJPNRWZZTPV-UHFFFAOYSA-N 265.441 4.742 0 50 CJAA COC(c1ccccc1)(c1ccccc1)c1ccccc1 4352933 IRMNIXXVOOMKKP-UHFFFAOYSA-N 274.363 4.625 0 50 CJAA in-vitro CC[C@H](C)NC(=O)c1ccccc1SCc1ccccc1 7684669 OERFFFPHTPXHOB-AWEZNQCLSA-N 299.439 4.507 0 50 CJAA Cc1ccccc1-c1cc(C(=O)O)c2ccccc2c1 71777836 LSMWQTKZPYYZHX-UHFFFAOYSA-N 262.308 4.513 0 50 CJAA Nc1ccc2ccccc2c1-c1c(N)ccc2ccccc12 1081171 DDAPSNKEOHDLKB-UHFFFAOYSA-N 284.362 4.824 0 50 CJAA in-vitro CCCc1cc(Cl)c2cc(Br)ccc2n1 32099251 QYFOGUDLBMGKHS-UHFFFAOYSA-N 284.584 4.603 0 50 CJAA O=C(Cc1cccc2ccccc12)Oc1ccc(Cl)cc1 359000 JHOQEAZXIYXUBT-UHFFFAOYSA-N 296.753 4.641 0 50 CJAA CN(C)CCC=C1c2ccccc2C=Cc2ccccc21 968263 JURKNVYFZMSNLP-UHFFFAOYSA-N 275.395 4.554 0 50 CJAA biogenic,fda Oc1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1 1385530 PZKMTILXYHGUCY-UHFFFAOYSA-N 287.771 4.836 0 50 CJAA CCCCCCC(C)(C)c1cc(OC)cc(OC)c1 2541524 MYYOUJBZUGHFNX-UHFFFAOYSA-N 264.409 4.952 0 50 CJAA in-vitro Cc1cccc(C(=O)c2ccc(Cl)c(Cl)c2)c1 4254570 OJGLIPKGQBRCAH-UHFFFAOYSA-N 265.139 4.533 0 50 CJAA c1cc2cc(-c3ccc(CC4CCC4)cc3)c[nH]c-2n1 1875362160 TWLYVMMJWIIBQU-UHFFFAOYSA-N 262.356 4.524 0 50 CJAA C=C1c2ccc(C)cc2NC(=O)N1c1ccc(Cl)cc1 173867 KOPGVZSOMQUVDU-UHFFFAOYSA-N 284.746 4.671 0 50 CJAA CC(C)c1ccc(NC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 409637 BJEKIDFMUHMCGK-KBPBESRZSA-N 274.408 4.605 0 50 CJAA Cc1cccc(NC(=O)c2ccccc2-c2ccccc2)c1 1132863 XXHZTOYWKTUZTD-UHFFFAOYSA-N 287.362 4.914 0 50 CJAA Cc1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1 1215913 KAWWXYVGXGDBBO-UHFFFAOYSA-N 287.362 4.914 0 50 CJAA O=C(Nc1ccc(Cl)cn1)Nc1cccc2ccccc12 4975617 ADUPQONMQSXWES-UHFFFAOYSA-N 297.745 4.532 0 50 CJAA CCN(CC)CC[C@@H](c1cccs1)[C@@H]1C=CCC1 96027989 FWDFLWJIAWLDJV-HUUCEWRRSA-N 263.450 4.530 0 50 CJAA C[C@]12CCC[C@@H]1[C@@H]1C(=O)C[C@H]3CC=CC[C@@]3(C)[C@@H]1CC2 257345613 COOCOLYUMBRUFX-YLAZQNLRSA-N 272.432 4.764 0 50 CJAA Cc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1C 379534 AMNSIJGSLJBQAR-UHFFFAOYSA-N 293.288 4.575 0 50 CJAA Cc1ccc(NC(=O)Nc2ccc(C(C)C)cc2)cc1 392894 UXRWMBOBJPMGED-UHFFFAOYSA-N 268.360 4.762 0 50 CJAA CCC(=O)N1c2ccc(C)cc2[C@@H](c2ccccc2)C[C@H]1C 1138490 PHVUTHATCRAWDL-NVXWUHKLSA-N 293.410 4.662 0 50 CJAA CC1(C)c2ccccc2-c2ccc(Br)cc21 54962115 MBHPOBSZPYEADG-UHFFFAOYSA-N 273.173 4.755 0 50 CJAA in-vitro c1ccc2c(c1)N[C@]1(CC[C@H]3CCCC[C@H]3C1)S2 250536559 PPOXRMLBHCJICS-DVOMOZLQSA-N 259.418 4.891 0 50 CJAA C[C@]12CC[C@@H](F)C[C@@H]1CC(=O)[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257345734 HHRNEBJGKOZABS-APAWVVCGSA-N 292.438 4.936 0 50 CJAA Cc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)c1ccccc1 618257146 SFMKMMONEMUPJI-OAHLLOKOSA-N 293.410 4.928 0 50 CJAA CCN(Cc1cc(O)ccc1Cl)c1cccc(C)c1C 1644808263 MDFIDZRFEBUPAL-UHFFFAOYSA-N 289.806 4.689 0 50 CJAA S=C(Nc1cccc(Cl)c1)c1ccc(Cl)cc1 330301 ZUSXPAYBDGYHQV-UHFFFAOYSA-N 282.195 4.781 0 50 CJAA O=C(Nc1cccc(Cl)c1)c1cccc2ccccc12 407968 MROMMCULOKJDLK-UHFFFAOYSA-N 281.742 4.746 0 50 CJAA Cc1cc(OCc2nc3ccccc3s2)ccc1Cl 617496 GDVOAULIAJGYSY-UHFFFAOYSA-N 289.787 4.837 0 50 CJAA Cc1ccc(C(C)(C)C[C@@H](C)NCc2cccc(F)c2)o1 5031687 DJRMOZVLWKMENV-CYBMUJFWSA-N 289.394 4.573 0 50 CJAA O=C(Nc1cc(Cl)cc(Cl)c1)OC1CCCCC1 398033 AWSLJVNNQSGQQX-UHFFFAOYSA-N 288.174 4.875 0 50 CJAA CCCCc1ccc(NC(=O)c2cc(C)cc(C)c2)cc1 2846137 QCQWDCNEGFNNNG-UHFFFAOYSA-N 281.399 4.898 0 50 CJAA Cc1ccc(NC(=O)/C=C/c2ccccc2Cl)c(C)c1 64126 SJGFPKSVZWWNQJ-CSKARUKUSA-N 285.774 4.609 0 50 CJAA Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1C 320448 YLYHMHFTYWFWEW-UHFFFAOYSA-N 281.399 4.853 0 50 CJAA C[C@](O)(C1CCCCC1)[C@@H](c1ccccc1)c1ccccn1 71771389 ZICGYUHQFGBSNU-PMACEKPBSA-N 295.426 4.545 0 50 CJAA c1cc2c(s1)-c1cc3c(cc1C2)-c1sccc1C3 118854300 ZGQQWSXQDWUNDY-UHFFFAOYSA-N 266.390 4.952 0 50 CJAA O=C(Nc1ccc2ccccc2c1)OCc1ccccc1 138848597 DZXYSERXDONXGM-UHFFFAOYSA-N 277.323 4.589 0 50 CJAA Clc1cc(Cl)cc(Nc2ncnc3ccccc23)c1 132618 XXJNXXPEBIBBOI-UHFFFAOYSA-N 290.153 4.680 0 50 CJAA CC1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1 307421 GYNPYZKIKIGUNT-UHFFFAOYSA-N 292.835 4.700 0 50 CJAA O=C(Nc1c(Cl)cccc1Cl)Oc1ccccc1 398024 XDLRFPGBAKJKBO-UHFFFAOYSA-N 282.126 4.604 0 50 CJAA O=C1c2ccccc2C(=Cc2ccc(O)cc2)c2ccccc21 975746 ZIVKLZVCDDETHC-UHFFFAOYSA-N 298.341 4.526 0 50 CJAA biogenic Cc1ccccc1C(=O)N[C@@H](c1ccccc1)C1CCCC1 1108539 REMOABRBBPJSPA-IBGZPJMESA-N 293.410 4.656 0 50 CJAA Clc1ccccc1CN1CCC(Cc2ccccc2)CC1 4990227 GNYVZJXAVMJYCL-UHFFFAOYSA-N 299.845 4.795 0 50 CJAA C[C@@H](NCc1ccc(-c2ccccc2)o1)c1ccccc1 6697130 DCURWSHWHSDCQS-OAHLLOKOSA-N 277.367 4.797 0 50 CJAA C[C@H]1C[C@H]1c1nc(-c2cccc(Oc3ccccc3)c2)no1 603644819 HLWJEVTWMLKJGV-BLLLJJGKSA-N 292.338 4.652 0 50 CJAA CCc1cccc(C)c1NC(=O)c1ccc(C)c(Cl)c1 309824 PVPANNSAHJLOLC-UHFFFAOYSA-N 287.790 4.772 0 50 CJAA O=C(CC1CCCCC1)Nc1ccc(Cl)cc1Cl 316478 DCQUVUSLIWIPGF-UHFFFAOYSA-N 286.202 4.902 0 50 CJAA CC(C)Oc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1 342179 BKAZVUBSELVBGI-UHFFFAOYSA-N 297.398 4.850 0 50 CJAA CC1=CC(C)(C)N(C(=O)c2ccccc2)c2cc(C)ccc21 1148660 CGPCCETWSVNGPM-UHFFFAOYSA-N 291.394 4.837 0 50 CJAA Cc1ccc(Nc2cc(-c3ccccc3)nc(C)n2)cc1 8614903 MXJBFFPMFAENPX-UHFFFAOYSA-N 275.355 4.504 0 50 CJAA Oc1ccc2ccc(-c3cc(Cl)ccc3O)cc2c1 2325852921 YDXZYLSSNKCSQN-UHFFFAOYSA-N 270.715 4.571 0 50 CJAA COc1ccc(CNc2cccc(Cl)c2C)c(C)c1C 280151 YEOHHKXOKGQNOY-UHFFFAOYSA-N 289.806 4.886 0 50 CJAA Clc1ccc(-c2noc(CC3CCCCC3)n2)cc1 317431 KNGXROLMUDVYLX-UHFFFAOYSA-N 276.767 4.513 0 50 CJAA CC(C)SC(=O)Nc1c(Cl)cccc1Cl 395209 RRCDDSCKQMFASM-UHFFFAOYSA-N 264.177 4.667 0 50 CJAA CC(C)(C)c1ccccc1NC(=O)CSc1ccccc1 471649 SROCATQAPVYVQV-UHFFFAOYSA-N 299.439 4.715 0 50 CJAA Cc1ccc([C@H]2CC(=O)Nc3c2ccc2ccccc32)cc1 1189283 IPDGODVHXSHXJH-GOSISDBHSA-N 287.362 4.622 0 50 CJAA Cc1nc(Nc2ccc(F)cc2)c2oc3ccccc3c2n1 3680459 GFFWLUNWKQCABZ-UHFFFAOYSA-N 293.301 4.567 0 50 CJAA S=c1[nH]c2ccccc2n1Cc1ccc2ccccc2c1 5927681 FUMXTNJTVHHMAP-UHFFFAOYSA-N 290.391 4.900 0 50 CJAA Cc1ccc(Cl)cc1NC(=O)c1ccc(F)cc1Cl 6729327 UVQNUHZVSBKTQL-UHFFFAOYSA-N 298.144 4.693 0 50 CJAA FC(F)(F)c1cccc(C(Cl)(Cl)Cl)c1 59796798 SKWWCKGHUDPXOZ-UHFFFAOYSA-N 263.473 4.532 0 50 CJAA C/C=C1\N(C)[C@@H](C)CC1(c1ccccc1)c1ccccc1 100053171 AJRJPORIQGYFMT-ZNSKVXGRSA-N 277.411 4.601 0 50 CJAA endogenous,world FC1(F)CCC[C@@H](CN2CCC[C@H]2c2cccs2)C1 252549999 RYWSXYRQEOLIOV-OLZOCXBDSA-N 285.403 4.711 0 50 CJAA Cc1cc(C)cc(C[C@H](C)CC(=O)Nc2ccccc2)c1 315535 ONNVYCWEGMEJBQ-INIZCTEOSA-N 281.399 4.511 0 50 CJAA FC(F)(F)c1cc(Cl)c2cccc(C(F)(F)F)c2n1 2149531 ZSQOESPYYNJBCZ-UHFFFAOYSA-N 299.601 4.926 0 50 CJAA in-vitro Cc1ccc2oc(/C=C/c3nc4cc(C)ccc4o3)nc2c1 3998020 VKRZNAWSCAUDRQ-BQYQJAHWSA-N 290.322 4.756 0 50 CJAA in-vitro Clc1ccc(CN2CCc3ccccc3C2)cc1Cl 19537447 GSOOGISHYHOMJL-UHFFFAOYSA-N 292.209 4.552 0 50 CJAA Cc1ccc(Cn2c(CC(C)C)nc3ccccc32)cc1 457017 XEBFWICJANIRAM-UHFFFAOYSA-N 278.399 4.592 0 50 CJAA CC[C@@H](C)c1ccccc1NC(=O)Cc1ccc(C)cc1 466517 HDZZDVVPNJCWED-OAHLLOKOSA-N 281.399 4.690 0 50 CJAA Cc1cc(C)c(C)c(Cn2c(C)nc3ccccc32)c1C 572558 LKQDXIQLJZFZFZ-UHFFFAOYSA-N 278.399 4.627 0 50 CJAA Cc1ccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1 1674764 ALVVFZXNRWHKKH-UHFFFAOYSA-N 299.373 4.819 0 50 CJAA CCCCOc1ccccc1NC(=O)c1ccc(C)c(C)c1 1777884 WCHBZMWZWVPMBL-UHFFFAOYSA-N 297.398 4.735 0 50 CJAA CC(C)c1cc(C(=O)Nc2ccc(Cl)cc2F)cs1 12382883 QZOJYEIQHMUOOL-UHFFFAOYSA-N 297.782 4.916 0 50 CJAA C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3CC(=O)C[C@@]3(C)[C@@H]1CC2 25553900 TTYWRTKFJILMKA-BHJSCHTGSA-N 260.421 4.598 0 50 CJAA Cc1ccc(Oc2cc(Cl)ccc2C=O)c(C)c1 161356850 GJQWPFSNFHEETN-UHFFFAOYSA-N 260.720 4.562 0 50 CJAA Cc1ccc(Oc2ccc3sc(C)nc3c2)cc1 1800412147 VARUYZVTNXFFRV-UHFFFAOYSA-N 255.342 4.705 0 50 CJAA Cc1cccc(OC(=O)/C=C/c2cccc3ccccc23)c1 1456424 JKQDLDUILLGRQC-OUKQBFOZSA-N 288.346 4.767 0 50 CJAA CSc1cccc(NC(=O)Nc2ccccc2Cl)c1 16622563 BHHPZIBHHIKOFE-UHFFFAOYSA-N 292.791 4.706 0 50 CJAA CN1c2ccccc2N(C)C1c1ccc(Cl)cc1Cl 225661 NFLPTNAGQWPKFX-UHFFFAOYSA-N 293.197 4.578 0 50 CJAA Cc1ccsc1C(=O)Nc1cc(Cl)cc(Cl)c1 355955 LTIYVXPHTTVUDQ-UHFFFAOYSA-N 286.183 4.616 0 50 CJAA O=C(Nc1ccccc1Oc1ccccc1)C1CCCC1 376500 CQGMLLPWHNFHKU-UHFFFAOYSA-N 281.355 4.608 0 50 CJAA Cc1ccc(Sc2c(C)nn(-c3ccccc3)c2C)cc1 390277 ZEZVWKXCZOIDLU-UHFFFAOYSA-N 294.423 4.949 0 50 CJAA C1C2CC3CC1CC(OC14CC5CC(CC(C5)C1)C4)(C2)C3 4662012 QVVJLUAZVYFOOV-UHFFFAOYSA-N 286.459 4.941 0 50 CJAA C[C@H]1CCC[C@H](NC(=O)Nc2cccc3ccccc23)C1 390024 FMDPBODKNSBROZ-ZFWWWQNUSA-N 282.387 4.540 0 50 CJAA CC[C@H](C)NCCCCOc1cc(C)cc(C(C)C)c1 2822959 OCLXWBHRPPKNPW-INIZCTEOSA-N 277.452 4.666 0 50 CJAA CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](O)CC2)CC1 242548266 LGORKSSOIBSSJH-GARHLSDISA-N 252.442 4.924 0 50 CJAA CC(C)c1ccccc1CN1CCc2ccsc2[C@H]1C 1655480174 GSYXGKMDTBXALK-CQSZACIVSA-N 285.456 4.991 0 50 CJAA Cc1ccccc1[C@@H]1CC(=O)Nc2ccc3ccccc3c21 1067422 NMMNENYLSKJXKO-KRWDZBQOSA-N 287.362 4.622 0 50 CJAA CC(C)c1ccc(/C=C/C(=O)N[C@@H](C)c2ccccc2)cc1 1230066 JUQGFJZCFTZBAK-UKYUDJEDSA-N 293.410 4.701 0 50 CJAA CCCCc1ccc(NC(=O)CCc2cccc(F)c2)cc1 4541928 KGNWYYKTZKDBIJ-UHFFFAOYSA-N 299.389 4.740 0 50 CJAA COc1ccc(OCC[C@H](C)CCCC(C)C)cc1 5019619 TVTKIXDRBOYDJT-OAHLLOKOSA-N 264.409 4.927 0 50 CJAA CCC[C@@H](Sc1ccccc1)n1nc2ccccc2n1 5311143 UHLWDIWPHCIGSM-MRXNPFEDSA-N 283.400 4.522 0 50 CJAA Cc1cccc(NC(=O)Nc2cccc3ccccc23)c1 395079 GBNNRDPSNNKGFH-UHFFFAOYSA-N 276.339 4.792 0 50 CJAA CCc1ccccc1Nc1nc(-c2ccc(O)cc2)cs1 2861005 WLPJHDDGDUVYMB-UHFFFAOYSA-N 296.395 4.822 0 50 CJAA Cc1ccc(NC(=O)N2CCC[C@@H]2c2cccc(F)c2)cc1 36620615 SMNBIUKCQGXFLY-QGZVFWFLSA-N 298.361 4.503 0 50 CJAA C[C@@H]1CCCc2c1[nH]c1c(Br)cc(F)cc21 675077129 YIXWUKJICRTFDZ-SSDOTTSWSA-N 282.156 4.509 0 50 CJAA CCc1ccccc1NC(=O)[C@@H](C)SCc1ccccc1 379165 RKMQRZFYNUSBCQ-CQSZACIVSA-N 299.439 4.509 0 50 CJAA O=Cc1ccccc1-c1cccc(OCc2ccccc2)c1 16946840 AGJBQXFVTDVSCC-UHFFFAOYSA-N 288.346 4.745 0 50 CJAA in-vitro O=C(Nc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1 385233 IEWWTKVYWQMDQW-UHFFFAOYSA-N 299.679 4.611 0 50 CJAA Cc1c(C(=O)c2ccccc2)oc2ccc(Cl)cc12 1385006 UTGWVZHTNLQTNW-UHFFFAOYSA-N 270.715 4.626 0 50 CJAA CCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1 1977924 XCXFOCPTQQHZHA-UHFFFAOYSA-N 294.350 4.639 0 50 CJAA Cc1cc(C)c(C(=O)c2c(C)cc(C)cc2C)c(C)c1 2166860 SKMUIZHHMAPKIV-UHFFFAOYSA-N 266.384 4.768 0 50 CJAA Clc1ccccc1-c1ccc(CNCc2ccccc2)o1 6743535 JBUBIYFUTXLBCT-UHFFFAOYSA-N 297.785 4.890 0 50 CJAA O=c1[nH]c2ccccc2c(-c2ccccc2)c1-c1ccccc1 17004602 OXBJWQJRPDIJKD-UHFFFAOYSA-N 297.357 4.862 0 50 CJAA Clc1c(Br)cccc1OCc1ccccc1 216703707 QFXWYPCEXULROC-UHFFFAOYSA-N 297.579 4.682 0 50 CJAA CC[C@H](C(=O)Nc1cccc2c1CCCC2)c1ccccc1 1160438 RFHNPXPDCBBBPR-KRWDZBQOSA-N 293.410 4.698 0 50 CJAA CCSc1nnc(-c2ccc(C)cc2)c2ccccc12 188658 NIFMWRGSCOJECV-UHFFFAOYSA-N 280.396 4.717 0 50 CJAA Cc1ccc(OC(=S)Sc2ccc(C)cc2)cc1 330215 IBLDRRVFDMIESZ-UHFFFAOYSA-N 274.410 4.759 0 50 CJAA O=C(/C=C/c1ccco1)Oc1ccc(-c2ccccc2)cc1 511901 KEDIAKQKZIZRRV-OUKQBFOZSA-N 290.318 4.565 0 50 CJAA Cc1ccc(Cn2c(C(C)(C)C)nc3ccccc32)cc1 561245 VIMHAQGQVSNOHO-UHFFFAOYSA-N 278.399 4.691 0 50 CJAA O=C(Nc1cccc2ccccc12)[C@H]1C[C@H]1c1ccccc1 4012002 ICMJCVZZZLSESN-ROUUACIJSA-N 287.362 4.582 0 50 CJAA Oc1ccc(Oc2ccc(Oc3ccc(O)cc3)cc2)cc1 283706 RLSMYIFSFZLJQZ-UHFFFAOYSA-N 294.306 4.682 0 50 CJAA CC(C)c1ccc(C(=O)NCCCCc2ccccc2)cc1 2774318 UKBMQPUKYXVKNC-UHFFFAOYSA-N 295.426 4.563 0 50 CJAA CCCN(CCC)CCCCOc1ccc(C)cc1C 2821778 GXRCKDDWDVVDQD-UHFFFAOYSA-N 277.452 4.584 0 50 CJAA Cc1cc(N(C)Cc2ccccc2)nc2cc(Cl)ccc12 19720970 WZKPZNWBJPFCLX-UHFFFAOYSA-N 296.801 4.833 0 50 CJAA Cc1ccc(NC(=O)N2CCC[C@@H]2c2ccc(C)cc2)cc1 36620500 RGDXRLWXEYBBDE-GOSISDBHSA-N 294.398 4.672 0 50 CJAA FC1(F)CN(Cc2ccccc2)CC/C1=C/c1ccccc1 396138853 QQEHEYSGDFOQOY-AQTBWJFISA-N 299.364 4.611 0 50 CJAA Nc1ccc2c(c1)Oc1c(Cl)cc(Cl)cc1C=C2 1423462 MELLRNNILKKQJF-UHFFFAOYSA-N 278.138 4.852 0 50 CJAA Oc1ccc(/C=C/c2ccc(O)c(Cl)c2)cc1Cl 2566175 FEAJSSRZWFESGG-OWOJBTEDSA-N 281.138 4.575 0 50 CJAA CCCCn1c(Nc2ccccc2)nc2ccccc21 13153250 RRKDBOSSTWPQFA-UHFFFAOYSA-N 265.360 4.580 0 50 CJAA Cc1cc(C)cc(O[P@@](C)(=O)Nc2ccc(F)cc2)c1 275299 FQTDYNKXUAXPMR-HXUWFJFHSA-N 293.278 4.756 0 50 CJAA CCOc1ccc(Nc2nc(-c3ccccc3)cs2)cc1 439557 WADIHVZBGMGTTC-UHFFFAOYSA-N 296.395 4.952 0 50 CJAA Cc1cccc(NC(=O)Nc2ccccc2C2CC2)c1 469884 CQKRZYRIUMXDFM-UHFFFAOYSA-N 266.344 4.516 0 50 CJAA Fc1ccc(CNc2nc3ccc(Cl)cc3s2)cc1 529138 SYPRZLJXNMFPSQ-UHFFFAOYSA-N 292.766 4.701 0 50 CJAA C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2 3814431 DJTOLSNIKJIDFF-LOVVWNRFSA-N 276.464 4.780 0 50 CJAA endogenous,in-man C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@@H]1CC[C@H]2O 257357924 QUKZBUCPOSYYFO-YEMRUFCGSA-N 276.464 4.780 0 50 CJAA Cc1nc2ccccc2n1Cc1ccc(C(C)C)cc1 462306 MXUCQRIZXFFXDG-UHFFFAOYSA-N 264.372 4.516 0 50 CJAA Cc1[nH]c2ccccc2c1C(=O)c1cccc2ccccc12 13742560 OTDPQVHIHSTMFS-UHFFFAOYSA-N 285.346 4.861 0 50 CJAA in-vitro COc1ccc(O)c(-c2ccnc3c(C)cc(Cl)cc23)c1 1772707406 SIKYGRCDLWXVDW-UHFFFAOYSA-N 299.757 4.578 0 50 CJAA CCOc1ccccc1Nc1nc2ccccc2n1C(C)C 513206 LEFDSVRFFPUBQY-UHFFFAOYSA-N 295.386 4.760 0 50 CJAA CCCCN(C(=O)Nc1ccccc1)c1ccccc1 2170730 WYXXRTPKOPVRGK-UHFFFAOYSA-N 268.360 4.525 0 50 CJAA c1ccc(SCCCOc2cccc3ccccc23)nc1 2826130 VRRISQAPZLIWTQ-UHFFFAOYSA-N 295.407 4.796 0 50 CJAA C[C@]12CCC[C@@H]1[C@@H]1CC(=O)[C@H]3CCCC[C@]3(C)[C@@H]1CC2 5276490 XWCQCIXHSIXOAW-CBXRHLNTSA-N 274.448 4.988 0 50 CJAA c1ccc(Nc2ccc(-[n+]3ccc4ccccc4c3)cc2)cc1 5331861 KEUZBZAUNKBXIE-UHFFFAOYSA-N 297.381 4.860 0 50 CJAA FC(F)(F)c1ccc2nc(Cl)cc(Cl)c2c1 22003098 LVTJXMPINPVNGM-UHFFFAOYSA-N 266.049 4.560 0 50 CJAA Cc1ccc(NC(=O)N2CCC[C@H]2c2cccc(F)c2)cc1 36620616 SMNBIUKCQGXFLY-KRWDZBQOSA-N 298.361 4.503 0 50 CJAA Clc1ccc(-c2cccnc2Cl)c(Cl)c1 71784180 XWWSRRVAPSZMHY-UHFFFAOYSA-N 258.535 4.709 0 50 CJAA CC1=C(Br)CC[C@@](C)(c2ccccc2)C1 71786907 BMYRMAZFEUHIFW-CQSZACIVSA-N 265.194 4.797 0 50 CJAA CCCC[C@H]1CC[C@H](c2ccc(C(=O)O)cc2)CC1 245204444 BFZJIPFMDIHKKI-HDJSIYSDSA-N 260.377 4.849 0 50 CJAA in-vitro FC(F)(F)c1ccc2c(Cl)nc(Cl)cc2c1 263625195 XPPREESWCRLSPF-UHFFFAOYSA-N 266.049 4.560 0 50 CJAA COc1ccc(COCc2ccc(Cl)cc2Cl)cc1 306145233 SPKAHIFUKDSNQY-UHFFFAOYSA-N 297.181 4.719 0 50 CJAA C=CC(=O)Nc1ccc(Sc2ccc(C)c(C)c2)cc1 1336682525 VIQCHRDMOZLUJM-UHFFFAOYSA-N 283.396 4.579 0 50 CJAA O[C@H](c1ccccc1)C(c1ccccc1)c1ccccc1 2037839 VNQNLCDOGBOKPL-HXUWFJFHSA-N 274.363 4.552 0 50 CJAA CC(C)N(C(=O)Nc1ccc(F)cc1F)C1CCCCC1 4109996 YGWDDFSEVFQCAZ-UHFFFAOYSA-N 296.361 4.540 0 50 CJAA CC[C@@H](C)c1ccccc1OC(=O)Nc1ccc(OC)cc1 4827015 RPJSNXLSSZDWPE-CYBMUJFWSA-N 299.370 4.820 0 50 CJAA C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3CC(=O)C=C[C@@]3(C)[C@@H]1CC2 25545373 LYQLGOGKDQKQAX-HJODOSNWSA-N 272.432 4.764 0 50 CJAA Clc1cc(Cl)cc(OCc2ccccc2)c1 136168384 LZWVTQKAHFBVJA-UHFFFAOYSA-N 253.128 4.572 0 50 CJAA CCc1cc(C(C)(C)CC(C)(C)C)cc(C)c1OCCO 253387860 DGDZTWGBVNLFLX-UHFFFAOYSA-N 292.463 4.642 0 50 CJAA CC[C@@H](C)c1ccc(NC(=O)CCc2ccccc2)cc1 450105 RFQXUWRDIXACGO-OAHLLOKOSA-N 281.399 4.771 0 50 CJAA biogenic CC[C@H](C(=O)Nc1ccc2ccccc2c1)c1ccccc1 994039 RLDUUGNPERNBSP-IBGZPJMESA-N 289.378 4.972 0 50 CJAA O=C(CCCc1ccccc1)Nc1ccc2ccccc2c1 1006371 FFWITOGCAPJOKG-UHFFFAOYSA-N 289.378 4.801 0 50 CJAA CCN(CC)CCCCCOc1cc(C)c(Cl)c(C)c1 2464325 ZOBYJMCMUJWGRT-UHFFFAOYSA-N 297.870 4.848 0 50 CJAA Clc1ccccc1OCCCCCCN1CCCCC1 2494170 QUDXITMTCWCIFI-UHFFFAOYSA-N 295.854 4.765 0 50 CJAA Cc1cccc(-c2cc(C(=O)O)c3cc(Cl)ccc3n2)c1 2521249 YNSCJHCAYOGRHL-UHFFFAOYSA-N 297.741 4.562 0 50 CJAA Cc1ccc([C@]2(C3CCCCC3)CCCCN2)cc1 5683740 YKPIUWJKEPGCEO-GOSISDBHSA-N 257.421 4.544 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)c2cccs2)cc1 29358 SODHRHDNLVKYGS-NSHDSACASA-N 259.374 4.514 0 50 CJAA Cc1cccc(NC(=O)/C=C/c2ccccc2Cl)c1C 64133 HIAHQOQFKACSMR-ZHACJKMWSA-N 285.774 4.609 0 50 CJAA Cc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1C 64137 GXRPVFWKYKHERM-CSKARUKUSA-N 285.774 4.609 0 50 CJAA CCc1ccccc1NC(=O)c1oc2ccccc2c1C 4840057 GQLVYAIQMGKLQY-UHFFFAOYSA-N 279.339 4.556 0 50 CJAA O=[N+]([O-])c1ccc(-c2cc(O)cc(-c3ccccc3)c2)cc1 5490813 CQFCPDXEACHHIN-UHFFFAOYSA-N 291.306 4.634 0 50 CJAA Cc1cccc(C)c1NC(=O)c1ccccc1OCC(C)C 6697483 MLUXOCIWYGPQNO-UHFFFAOYSA-N 297.398 4.591 0 50 CJAA Cc1cccc([C@@H]2CCCN2C(=O)Nc2ccccc2C)c1 36621126 JLKWWJMWBZHJDE-SFHVURJKSA-N 294.398 4.672 0 50 CJAA Clc1cccc(Cl)c1-c1nc2c(Cl)nccc2[nH]1 95698510 GRYGSZXZKABJEG-UHFFFAOYSA-N 298.560 4.585 0 50 CJAA Cc1cc(C)cc(N[C@@H](C)c2nc3ccccc3o2)c1 182420812 NVCSZEVHENTVAZ-ZDUSSCGKSA-N 266.344 4.618 0 50 CJAA COc1ccc2ccccc2c1CNc1ccc(F)cc1 279681 LSHHVJNWRYHNOV-UHFFFAOYSA-N 281.330 4.600 0 50 CJAA CC(C)c1ccccc1NC(=O)/C=C/c1cccs1 442196 XRJFUPHMMBGFOK-MDZDMXLPSA-N 271.385 4.523 0 50 CJAA CC[C@H](C(=O)N(CC)c1ccccc1C)c1ccccc1 449989 DZGZYNGAUZLOIG-KRWDZBQOSA-N 281.399 4.542 0 50 CJAA CC(C)(C)c1ccc(C(=O)Nc2c(F)cccc2F)cc1 611489 AZCITDTXWZPKMO-UHFFFAOYSA-N 289.325 4.515 0 50 CJAA Cc1ccc(N(C)C(=O)Nc2ccc(C)c(Cl)c2)cc1 619163 QRNQEJHDGRUUEN-UHFFFAOYSA-N 288.778 4.625 0 50 CJAA Cc1ccccc1Cn1c(CC(C)(C)C)nc2ccccc21 1128479 XWTFMIPRTICVTG-UHFFFAOYSA-N 292.426 4.982 0 50 CJAA Cc1cccc(NC(=O)Oc2cccc(C(F)(F)F)c2)c1 2141068 PYIUQEZRGOCACI-UHFFFAOYSA-N 295.260 4.625 0 50 CJAA CSc1cccc2c(C)cc(N3CCCCCC3)nc12 5005274 ASQXHMHXKLNXPZ-UHFFFAOYSA-N 286.444 4.646 0 50 CJAA CC1=CC=C/C(=C/C=C2/C(C)=Nc3ccc(C)cc32)N1C 334157108 SGECKAHNXHFFRB-CQRYCMKKSA-N 276.383 4.774 0 50 CJAA CC(C)(C)c1cccc(-c2ccc(F)cc2C=O)c1 725269858 QQLOKYDZCBVQLC-UHFFFAOYSA-N 256.320 4.603 0 50 CJAA Nc1ccc(-c2cccc(OCc3ccccc3)c2)cc1 2525605 OTGQGTOLKQJLCY-UHFFFAOYSA-N 275.351 4.515 0 50 CJAA in-vitro CC1(C)c2ccccc2-c2c1cc(O)c1ccccc21 113236497 JPMYPXRQMIBJJJ-UHFFFAOYSA-N 260.336 4.852 0 50 CJAA CCCC[SnH](CCCC)CCCC 169743102 DBGVGMSCBYYSLD-UHFFFAOYSA-N 291.067 4.614 0 50 CJAA in-vivo FC(F)(F)C(F)(F)c1cc(Cl)ccc1Cl 197208685 CWGAKPJPMXMURK-UHFFFAOYSA-N 265.008 4.648 0 50 CJAA CC(C)(C)c1cc(Cl)c(F)c(Br)c1 261493805 JRTOHMPFXPUKTP-UHFFFAOYSA-N 265.553 4.539 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)NC2CCCCC2)cc1 388973 IHHCYNCBOYLATG-ZDUSSCGKSA-N 274.408 4.654 0 50 CJAA CCN(C(=O)Nc1ccc(Cl)cc1)C1CCCCC1 392873 NJBIDZSRPYOHMU-UHFFFAOYSA-N 280.799 4.527 0 50 CJAA COc1ccc2[nH]c3c4c(c(C)cc3c2c1)OC(C)(C)C=C4 1715690 OSERHKINMDLESD-UHFFFAOYSA-N 293.366 4.822 0 50 CJAA endogenous,in-man CCCCN(CC)C(=O)c1ccc(-c2ccccc2)cc1 2734495 DGLNPEAYMDMHCT-UHFFFAOYSA-N 281.399 4.616 0 50 CJAA Clc1ccc2c(c1)[C@@H]1OCCC[C@H]1[C@H](c1ccccc1)N2 103520287 CXOFUBJHHGOFDV-JCGIZDLHSA-N 299.801 4.975 0 50 CJAA CC(=O)c1c(C)nc2cc(Cl)ccc2c1-c1ccccc1 241124272 JGVHMGZPZNNCBS-UHFFFAOYSA-N 295.769 5.066 0 50 CJAA c1ccc2c(c1)N[C@H](CC1CCCCC1)[C@@H]1CCCO[C@H]21 257368648 LAZJMSLYINVMJG-QXAKKESOSA-N 285.431 4.919 0 50 CJAA CCc1ccccc1NC(=O)/C=C/c1ccccc1Cl 64145 VOIPAOHXJUDPGH-VAWYXSNFSA-N 285.774 4.554 0 50 CJAA Cc1cccc(C(=O)Nc2ccc(Cl)cc2Cl)c1 101278 XMNAYMYUBXALRN-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA CC(C)(C)c1ccc(OCCCCCN2CCCC2)cc1 2494439 BNSJQGYJDMGLPX-UHFFFAOYSA-N 289.463 4.629 0 50 CJAA O=Cc1ccc2c(c1)c1ccccc1n2-c1ccccc1 13383289 ITPJDBJBKAFUEG-UHFFFAOYSA-N 271.319 4.596 0 50 CJAA in-vitro Oc1ccc(-c2ccc3nc(C(F)F)sc3c2)cc1 1875341671 BTCORBIIIILPOC-UHFFFAOYSA-N 277.295 4.607 0 50 CJAA Fc1ccc(NC(=S)Nc2cccc3ccccc23)cc1 46241 DMPBQMHJTUCMCK-UHFFFAOYSA-N 296.370 4.788 0 50 CJAA CCc1ccccc1NC(=O)Sc1cccc(C)c1 400239 SEZXOSLZKLXGLX-UHFFFAOYSA-N 271.385 4.882 0 50 CJAA COc1ccc(/C=C/C=C\C=C\c2ccccc2)cc1 215851642 WSZUPMMXEJRMRA-MPFJIGNFSA-N 262.352 4.978 0 50 CJAA CC(C)CC1(CNCc2cccc(O)c2Cl)CCCC1 380928581 NMPKXKSDMHVOEM-UHFFFAOYSA-N 295.854 4.742 0 50 CJAA Cc1nc(C)c(-c2cccc([C@H](C)N3CCCC3)c2)s1 534587320 KPPWVEJLOKVTIW-ZDUSSCGKSA-N 286.444 4.584 0 50 CJAA Cc1oc2cc3oc(=O)cc(-c4ccccc4)c3cc2c1C 95236 BUSKGIPQNCLQDU-UHFFFAOYSA-N 290.318 4.823 0 50 CJAA CSc1ccccc1C(=O)Nc1ccc(C(C)C)cc1 571804 JLIHIDRXMNAZAR-UHFFFAOYSA-N 285.412 4.784 0 50 CJAA CCCCOc1ccc(CN2CCCC[C@H]2CC)cc1 2489834 AYBORCGVRBOEIZ-QGZVFWFLSA-N 275.436 4.630 0 50 CJAA C[C@]12CC=C3[C@H](CC[C@H]4CC(=O)CC[C@@]34C)[C@@H]1CCC2 257345848 LDYHCFGSWQBJQA-GFOYENJGSA-N 272.432 4.908 0 50 CJAA C[C@@]1(OC(=O)Nc2ccccc2)C=CC=CCCCC1 1501067521 ZPKDBOJOTZIIPP-QGZVFWFLSA-N 271.360 4.680 0 50 CJAA Cc1cc(C(=O)Nc2ccccc2-c2ccccc2)cs1 1054437 IKZUBAJCLMWOBP-UHFFFAOYSA-N 293.391 4.976 0 50 CJAA C[C@H](NCCOc1cccc2ccccc12)c1ccccc1 2823986 LIAYSDLTJKVOFQ-INIZCTEOSA-N 291.394 4.569 0 50 CJAA CCCCCCCCCCCCCOCCCO 59545536 GTJFZXHTZJXNJK-UHFFFAOYSA-N 258.446 4.696 0 50 CJAA CC1=C(Cl)C2c3ccccc3C1c1ccccc12 71782912 RRNKXSZRKWOCCX-UHFFFAOYSA-N 252.744 4.790 0 50 CJAA C[C@@H](N[C@H]1c2ccccc2CCC1(C)C)c1cncc(F)c1 170067532 XVKDGAVLFNFFNN-ACJLOTCBSA-N 298.405 4.585 0 50 CJAA Fc1cccc(Cl)c1CNc1nc2ccccc2s1 360352 GYGLOHAJVSQDBH-UHFFFAOYSA-N 292.766 4.701 0 50 CJAA O=C(Nc1ccccc1)Nc1c(Cl)cccc1Cl 396709 WBEMITMBBRBUFL-UHFFFAOYSA-N 281.142 4.637 0 50 CJAA Cc1ccc(C[C@H](C)CC(=O)Nc2cc(C)ccc2C)cc1 1193332 KEHMQXRCSYCUIV-INIZCTEOSA-N 295.426 4.819 0 50 CJAA O=C1O[C@@H](c2ccc(-c3ccccc3)cc2)c2ccccc21 1213935 IEKGYVMGFSDQJO-IBGZPJMESA-N 286.330 4.613 0 50 CJAA CC(=O)c1ccc(/C=C/C=C/c2ccc(C(C)=O)cc2)cc1 3080746 NCAPKGOGEINNBR-GGWOSOGESA-N 290.362 4.818 0 50 CJAA Cc1cccc(OCCOCC[C@@H]2CCC[C@H](C)C2)c1C 3462088 CRRKXGWSKDYHLS-YJBOKZPZSA-N 290.447 4.915 0 50 CJAA Cc1c2nc3ccccc3c-2c2c(n1C)CC(C)(C)CC2 334156968 APOIXOPWTIAVHY-UHFFFAOYSA-N 278.399 4.501 0 50 CJAA biogenic Cn1nc(-c2ccc(Cl)cc2)c2cc(Cl)ccc21 2325901640 PJLSVMIRNDNMRV-UHFFFAOYSA-N 277.154 4.547 0 50 CJAA CC[C@@H](C)c1ccc(NC(=O)C(Cl)(Cl)Cl)cc1 449977 HCYKHOUURCNTKV-MRVPVSSYSA-N 294.609 4.509 0 50 CJAA Cc1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1C 460517 DFMXFWYBMHKFRX-UHFFFAOYSA-N 294.181 4.863 0 50 CJAA CCCC[C@@H](CC)C(=O)Nc1ccc2ccccc2c1 2114446 PJTOXMLANHZIJR-CQSZACIVSA-N 269.388 4.995 0 50 CJAA CCN(C(=O)Nc1cccc(Cl)c1)C1CCCCC1 2544941 XNQWPPOCQSXYEP-UHFFFAOYSA-N 280.799 4.527 0 50 CJAA CC1=N[C@@H](c2ccccc2)[C@H](c2ccccc2)S1 4578819 YWBWCQBRPLTUBG-HOTGVXAUSA-N 253.370 4.634 0 50 CJAA CCc1cccc2c(C=O)cn(Cc3ccc(Cl)cc3)c12 470346 KOSUVLWSKCDZGW-UHFFFAOYSA-N 297.785 4.718 0 50 CJAA O[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 1390484 GZQAUCBRPSENQB-ZBEGNZNMSA-N 293.193 4.953 0 50 CJAA in-vitro CC(=O)c1ccc2c(c1)c1ccccc1n2CC(C)C 2841826 PWULQERVRZMPEI-UHFFFAOYSA-N 265.356 4.653 0 50 CJAA CCCSc1ccccc1-c1nc2ccccc2[nH]1 13229487 FRFGCRSHUGVIAV-UHFFFAOYSA-N 268.385 4.732 0 50 CJAA Clc1ccc2nc3c(c(Cl)c2c1)CCCCC3 71769251 MSWJCMREARXGBQ-UHFFFAOYSA-N 266.171 4.811 0 50 CJAA Cc1cccc(NC(C)(C)CCOCc2ccccc2)c1 257354869 COYGPUDFQCNWDK-UHFFFAOYSA-N 283.415 4.792 0 50 CJAA CC(C)C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12 560865 RJILOKZFQRZQPG-UHFFFAOYSA-N 295.357 4.667 0 50 CJAA CCCCC/C=C\C=C\[C@H](O)CCCCCCCC(=O)O 4655400 NPDSHTNEKLQQIJ-WXUVIADPSA-N 296.451 4.855 0 50 CJAA in-vitro Cc1ccccc1NC(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C 41993 XDAHFTHPRAJJAG-ZWNOBZJWSA-N 298.213 4.525 0 50 CJAA Cc1ccc(Nc2cc(C)c3ccccc3n2)c(C)c1 199612 DTEOFKCSVNELKR-UHFFFAOYSA-N 262.356 4.904 0 50 CJAA Clc1ccccc1OCCCOc1ccccc1Cl 2885566 NYBXJFPJPJHMPO-UHFFFAOYSA-N 297.181 4.841 0 50 CJAA C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3[C@H](O)CCC[C@]3(C)[C@@H]1CC2 5276534 HEGJUOCNFOFQSY-XTZSBGGHSA-N 276.464 4.780 0 50 CJAA COc1ccc(C2(c3ccc(OC)cc3)CCCC2)cc1 302110 FSXHNGBWIUKRTA-UHFFFAOYSA-N 282.383 4.564 0 50 CJAA Cc1ccccc1NC(=O)N1CCC[C@H]1c1ccc(F)cc1 36620921 YQELGOXZQIRWHM-KRWDZBQOSA-N 298.361 4.503 0 50 CJAA CC(C)N(Cc1cc(O)ccc1Cl)c1ccc(F)cc1 1652877488 LNQTYLNZJDOIJC-UHFFFAOYSA-N 293.769 4.600 0 50 CJAA CC[C@H](C)NC(=O)N1c2ccccc2Sc2ccccc21 91215 NHKLPQPMWLPSAZ-LBPRGKRZSA-N 298.411 4.797 0 50 CJAA Cc1cccc(NC(=O)Nc2ccc(Cl)cc2)c1C 392875 BPWRORKNCFCWOU-UHFFFAOYSA-N 274.751 4.601 0 50 CJAA O=C(c1c(-c2ccccc2)[nH]c2ccccc12)C(F)(F)F 1802838 MVLZFNWNJPQTIY-UHFFFAOYSA-N 289.256 4.580 0 50 CJAA CC[C@H](C(=O)Nc1ccccc1SC)c1ccccc1 12807408 BSTXNLRYVFEILM-AWEZNQCLSA-N 285.412 4.541 0 50 CJAA Fc1cccc2cc(-c3n[nH]c4ccccc34)sc12 1875349983 VUPCVTSRHOOECR-UHFFFAOYSA-N 268.316 4.584 0 50 CJAA Cc1oc2c(c1-c1ccccc1)c(=O)oc1ccccc12 52221 CZPALOHWUPJTMC-UHFFFAOYSA-N 276.291 4.515 0 50 CJAA biogenic Cc1ccc(NC(=O)c2csc3ccccc23)cc1C 2764405 HFMBOKDKEIQXFC-UHFFFAOYSA-N 281.380 4.770 0 50 CJAA Clc1ccc2[nH]nc(-c3ccccc3Cl)c2c1 2325901399 CMDSOVAEZDJXGW-UHFFFAOYSA-N 263.127 4.537 0 50 CJAA CCc1cccc(C)c1NC(=O)Nc1ccc(Cl)cc1 397019 GGOODCKYVURFJW-UHFFFAOYSA-N 288.778 4.855 0 50 CJAA CCc1ccc(-c2csc(Nc3ccc(O)cc3)n2)cc1 468766 AHXYJIOIVOYDDE-UHFFFAOYSA-N 296.395 4.822 0 50 CJAA N[C@@H](c1ccccc1)C(c1ccccc1)c1ccccc1 2506623 NDCGGZYGIWLSAT-FQEVSTJZSA-N 273.379 4.519 0 50 CJAA Cc1ccc(SCCC(=O)c2ccc(C)cc2)cc1 2519798 IAAOEDLZRKCSTK-UHFFFAOYSA-N 270.397 4.669 0 50 CJAA c1ccc(CSc2nccc3ccccc23)cc1 220967501 XHIUQOJPHJEHTA-UHFFFAOYSA-N 251.354 4.527 0 50 CJAA O=C(c1ccccc1-c1ccccc1)N1CCc2ccccc21 2845002 NPMMXEGNYDXFQS-UHFFFAOYSA-N 299.373 4.557 0 50 CJAA Clc1ccc(N[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)cn1 149498007 NMMKHSFDNACUCO-YNEHKIRRSA-N 264.800 4.506 0 50 CJAA C[Si](C)(C)/C1=C\CCCCCCCCC[C@H]1O 169827563 HSJGAKSXDOSLQQ-JNINTMOKSA-N 254.490 4.676 0 50 CJAA CCCCN(C(=O)OC(C)(C)C)c1cccc(Cl)c1 261494273 TXZYWDMLWMAIFM-UHFFFAOYSA-N 283.799 4.882 0 50 CJAA Cc1cc(-c2ccc([C@H](C)N3CCCC3)cc2)nc(C)c1C 426547508 BWBZJZNTKSTDSJ-KRWDZBQOSA-N 294.442 4.831 0 50 CJAA CC(C)(CC1CCCCCC1)NCc1ccccc1 408525878 CJKPAINWBXITDI-UHFFFAOYSA-N 259.437 4.915 0 50 CJAA CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1 3121721 OAKHEQUIFZCBFD-SFHVURJKSA-N 251.373 4.587 0 50 CJAA CC1(C)CCCc2c1[nH]c1ccc(Br)cc21 86851153 JUFHBFKNNVGXPV-UHFFFAOYSA-N 278.193 4.544 0 50 CJAA Cc1oc2cc3oc(=O)cc(C)c3cc2c1-c1ccccc1 95166 RBZNRVMSQYVLPY-UHFFFAOYSA-N 290.318 4.823 0 50 CJAA biogenic Cc1cc(Oc2ccc(Cl)cc2N)ccc1Cl 409867 VPFGSPAWSNTXNO-UHFFFAOYSA-N 268.143 4.676 0 50 CJAA CCc1cccc(CC)c1NC(=O)[C@H](CC)c1ccccc1 996615 MNRXQMQIDBPSNA-GOSISDBHSA-N 295.426 4.944 0 50 CJAA CCN(C(=O)c1ccc(C(C)(C)C)cc1)c1cccc(C)c1 4810606 QXRJHRMDFFSPFC-UHFFFAOYSA-N 295.426 4.959 0 50 CJAA CCCCCC(=O)Nc1c(C)c(CC)nc2ccccc12 8625269 AREKHNXDIOUNRW-UHFFFAOYSA-N 284.403 4.624 0 50 CJAA biogenic O=C(Nc1ccccc1)c1ccccc1Nc1ccccc1 16503535 VFRSJUVUDYAWSM-UHFFFAOYSA-N 288.350 4.683 0 50 CJAA CC(C)(F)CCN(Cc1ccccc1)Cc1ccccc1 147237717 NHKUHHXFPGIILJ-UHFFFAOYSA-N 285.406 4.827 0 50 CJAA Cc1ccc(N2c3ccc(C=O)cc3[C@H]3CCC[C@@H]32)cc1 201793270 ZOZFBOVFKXAQIK-AEFFLSMTSA-N 277.367 4.595 0 50 CJAA C1=C[C@@H]2[C@@H]1[C@@]1(c3ccccc3)N=N[C@@]2(c2ccccc2)[C@@H]2C[C@@H]21 216353559 IMRQPODFXPPBNC-HUJIQXBTSA-N 298.389 4.695 0 50 CJAA Cc1ccc(C(=O)c2ccc(Cl)c(Cl)c2)cc1C 4254420 GYTBJLOIVLERIC-UHFFFAOYSA-N 279.166 4.841 0 50 CJAA CCCCNCCCCCCOc1ccc(Cl)c(C)c1 23550075 LUTJVKLALOVQMF-UHFFFAOYSA-N 297.870 4.977 0 50 CJAA CC1(C)[C@H]2CC=C(CCOCc3ccccc3)[C@@H]1C2 1854639 VZTCOMJNYWLOOB-IRXDYDNUSA-N 256.389 4.586 0 50 CJAA CCC[C@@H]1c2ccccc2-c2ccc(C(C)=O)cc21 3132121 JSTPGHYZPMASQS-CQSZACIVSA-N 250.341 4.802 0 50 CJAA Cc1ccc(F)c(NC(=O)c2ccc(Cl)c(Cl)c2)c1 6308431 KESYTNYWPRMUOM-UHFFFAOYSA-N 298.144 4.693 0 50 CJAA CC1=CC[C@H]([C@@H]2OC[C@@H]3C[C@H]2C(C)=C[C@@H]3C)[C@H](C)C1 252695185 WBKMHGSGQSVCJQ-PYCKYVDESA-N 260.421 4.596 0 50 CJAA biogenic Cc1c(N[C@@H]2CC[C@@H](CCC(C)C)C2)cnn1CC(C)C 2325829967 XCEJJBREFSIWAG-IAGOWNOFSA-N 291.483 4.864 0 50 CJAA Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1 26243 DTSNLMOLTVGCGZ-UHFFFAOYSA-N 292.816 4.683 0 50 CJAA Cc1ccccc1-n1cc(-c2ccccc2)[nH]c1=S 407175 COUIQLIGGKIRIA-UHFFFAOYSA-N 266.369 4.510 0 50 CJAA CCCCCCNc1cc(C)nc2ccc(OC)cc12 1733852 QSNJXMYTJUCIAC-UHFFFAOYSA-N 272.392 4.544 0 50 CJAA C[C@@]12CCC[C@@H]1[C@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]1CC2 3849998 LYFPAZBMEUSVNA-IDOBQSHNSA-N 274.448 4.700 0 50 CJAA c1ccc(-c2ccc(OCCN3CCCCCC3)cc2)cc1 4978602 CSKGCOWWQBNKNI-UHFFFAOYSA-N 295.426 4.608 0 50 CJAA Clc1ccccc1Nc1ncnc2c1oc1ccccc12 5060934 BKLWZOAJNOZBBR-UHFFFAOYSA-N 295.729 4.773 0 50 CJAA O=C1C[C@H](c2cccs2)Nc2ccc3ccccc3c21 276285 HBNSOAUDSMQJPC-CQSZACIVSA-N 279.364 4.641 0 50 CJAA CCC(CC)C(=O)Nc1ccc(OCc2ccccc2)cc1 453142 GMOROBGLOHBFCE-UHFFFAOYSA-N 297.398 4.640 0 50 CJAA O=C(Nc1ccccc1Sc1ccccc1)c1ccco1 581795 JLBMWYPUOHCDQB-UHFFFAOYSA-N 295.363 4.683 0 50 CJAA CC[C@@H](C)c1ccccc1NC(=O)CSc1ccccc1 2774208 XEIARPRWNIHAOR-CQSZACIVSA-N 299.439 4.931 0 50 CJAA C[C@@H](O)c1ccc2c(c1)C1c3ccccc3C2c2ccccc21 4416327 KTYHCAMOPWJFPI-ZOEHTXHGSA-N 298.385 4.727 0 50 CJAA CC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1 20281382 RNKOSEHGDMAEHV-UHFFFAOYSA-N 265.139 4.863 0 50 CJAA C[C@]12CC(=O)CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257346125 ROVSAVJEBQAVFO-UCWSCHQOSA-N 274.448 4.988 0 50 CJAA Cc1cccc(Cl)c1NC(=O)O[C@@H]1CCCC[C@H]1C 397373 ALPFPSZIXSZLSZ-ZWNOBZJWSA-N 281.783 4.776 0 50 CJAA Cc1cc(C)cc([C@@H](C)Cc2nc3ccccc3[nH]2)c1 440355 OBWFSSXFDQQDMN-AWEZNQCLSA-N 264.372 4.526 0 50 CJAA Cc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1C 2830585 KGSPRJVWTIOBAR-UHFFFAOYSA-N 293.410 4.754 0 50 CJAA CCc1cccc(CC)c1NC(=O)Nc1cccc(F)c1 6741767 FTAWFSKVTQUBPS-UHFFFAOYSA-N 286.350 4.595 0 50 CJAA Cc1cc(C)cc(NC(=O)c2cccc3ccccc23)c1 1096649 CDFLAAOVEMYJLQ-UHFFFAOYSA-N 275.351 4.709 0 50 CJAA Cc1ccccc1-c1cc(C(=O)O)c2cccc(Cl)c2n1 2526018 CWPFJURJTLDVFY-UHFFFAOYSA-N 297.741 4.562 0 50 CJAA Cc1ccc(-c2cn3c(n2)sc2ccccc23)cc1 1506825 DNVNCTMGCFFMME-UHFFFAOYSA-N 264.353 4.524 0 50 CJAA biogenic Clc1ccc(OCCCCCCN2CCCCC2)cc1 2494265 SASRGIJMOUBETC-UHFFFAOYSA-N 295.854 4.765 0 50 CJAA COc1ccc(Nc2cc(C)nc3c(C)cc(C)cc23)cc1 348405 MZSJAGMIKXBIMO-UHFFFAOYSA-N 292.382 4.912 0 50 CJAA Cc1ccc(C(C)C)c(Oc2ccc(C(=O)O)cc2)c1 758814 OODNKYPFAQOGRO-UHFFFAOYSA-N 270.328 4.609 0 50 CJAA CCCCN(CCCC)C(=O)Nc1cccc(C)c1C 2171990 UDLKXNXWTYTJQQ-UHFFFAOYSA-N 276.424 4.738 0 50 CJAA CC(=O)CCc1oc2ccc(C)cc2c1Cc1ccccc1 2299326 XMPCJDIAKODJEG-UHFFFAOYSA-N 292.378 4.854 0 50 CJAA biogenic C[C@]12CC[C@@H](F)C[C@@H]1CC(=O)[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 257345735 HHRNEBJGKOZABS-KVEHWWTOSA-N 292.438 4.936 0 50 CJAA CCC1=C(C)/C(=C/c2[nH]c(C)c(CC)c2C)N=C1C 53114 QSPGBUOFJNDGBP-MFOYZWKCSA-N 256.393 4.736 0 50 CJAA biogenic Cc1ccc(-c2nnc(Cl)c3ccccc23)cc1C 332961 GYYXXMBDNZTEND-UHFFFAOYSA-N 268.747 4.567 0 50 CJAA in-vitro Cc1ccccc1NC(=O)c1ccc(Cl)cc1Cl 347106 DRXQOQREYZWLHH-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1C 1062699 SQAAYNCDRLVNLQ-UHFFFAOYSA-N 257.720 4.765 0 50 CJAA Cc1cccc(Nc2nc(-c3ccccc3C)ns2)c1 1654891037 PTGYXMJPMDHERQ-UHFFFAOYSA-N 281.384 4.566 0 50 CJAA CC[C@H](C)c1ccc(SCCc2ccccn2)cc1 270989 KPOWTJMAHVEHIB-AWEZNQCLSA-N 271.429 4.930 0 50 CJAA COc1ccc(C2=CC=C(c3ccc(OC)cc3)C2)cc1 285076 GBXNZUGPKOKKFQ-UHFFFAOYSA-N 278.351 4.575 0 50 CJAA CCCN(CCC)C(=O)Nc1ccc(Cl)c(Cl)c1 392852 LPEUYEVTHPZZLQ-UHFFFAOYSA-N 289.206 4.647 0 50 CJAA Fc1c(Cl)cc(Cl)cc1OCc1ccccc1 261494263 SZTUHXJQQRRIEB-UHFFFAOYSA-N 271.118 4.712 0 50 CJAA Cc1sc2ncnc(Nc3cccc(Cl)c3)c2c1C 105339 BXXCAQNEFOZSFF-UHFFFAOYSA-N 289.791 4.705 0 50 CJAA C[C@H](C1CC1)N(C(=O)c1ccc(Cl)cc1)c1ccccc1 231979 HHFXFBIYKGGRRS-CYBMUJFWSA-N 299.801 4.785 0 50 CJAA Cc1cccc(-c2noc(-c3ccc(C)c(Cl)c3)n2)c1 550925 DSJIYLVZMOVCQF-UHFFFAOYSA-N 284.746 4.674 0 50 CJAA COc1cccc(OC)c1-c1ccc2cc(Cl)ccc2n1 20209069 SSOPSUNEOFSIKE-UHFFFAOYSA-N 299.757 4.572 0 50 CJAA Clc1ccc(-c2cnn([C@@H]3CCCCO3)c2)c(Cl)c1 534632367 IKLQEBZROZRJAL-AWEZNQCLSA-N 297.185 4.556 0 50 CJAA Brc1ccc(SCc2ccccc2)cc1 397621 XNMPJRAVZAWQMD-UHFFFAOYSA-N 279.202 4.741 0 50 CJAA in-vitro Cc1ccc(C)c(NC(=O)c2ccc(OCC(C)C)cc2)c1 447600 ZBEIIXHEXKNCMQ-UHFFFAOYSA-N 297.398 4.591 0 50 CJAA O[C@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 1390482 GZQAUCBRPSENQB-BZNIZROVSA-N 293.193 4.953 0 50 CJAA CCCOc1ccc(-c2nc3ccccc3s2)cc1OC 5027730 GAPSFYMWKLTWKM-UHFFFAOYSA-N 299.395 4.761 0 50 CJAA C1C2CC3CC1CC(NC14CC5CC(CC(C5)C1)C4)(C2)C3 26673991 ZCRDWNXWXYYDEJ-UHFFFAOYSA-N 285.475 4.514 0 50 CJAA in-vitro O=Cc1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1 453197 DUTZVTXRCLAHHF-UHFFFAOYSA-N 298.345 4.505 0 50 CJAA CCCCN(CC)C(=O)Nc1cccc(Cl)c1Cl 2167877 HRFDIEWHMZACKH-UHFFFAOYSA-N 289.206 4.647 0 50 CJAA Clc1nc2ccccc2c2nc(C3CCCCC3)[nH]c12 35875322 QFTZGHMEQSNDMN-UHFFFAOYSA-N 285.778 4.812 0 50 CJAA Clc1nc(-c2ccccc2)ncc1Oc1ccccc1 343619 TVGDYVBKMNHVRM-UHFFFAOYSA-N 282.730 4.589 0 50 CJAA C[C@@H](NCc1ccc(Cl)cc1Cl)c1ccccc1 357581 FICFGTKHQQCELD-LLVKDONJSA-N 280.198 4.844 0 50 CJAA Cc1nc2c3ccccc3n(Cc3ccccc3)c2s1 533969 RTEHRYUXOWUUSW-UHFFFAOYSA-N 278.380 4.608 0 50 CJAA COc1ccc(-c2ccc(Cl)s2)c2cccnc12 96140567 ZFDLKZHEDRJZMM-UHFFFAOYSA-N 275.760 4.625 0 50 CJAA Cc1ccc(C(C)(C)C[C@@H](C)NCc2ccc(F)cc2)o1 5031659 HSHPVFMBIHEUDT-CYBMUJFWSA-N 289.394 4.573 0 50 CJAA CC(=O)c1cccc(Nc2nc(-c3ccccc3)cs2)c1 73547 FTLHZVXQCNTOQH-UHFFFAOYSA-N 294.379 4.756 0 50 CJAA CC[C@H](C)c1ccccc1NC(=O)Cc1ccc(C)cc1 466518 HDZZDVVPNJCWED-HNNXBMFYSA-N 281.399 4.690 0 50 CJAA O=C(c1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1 4290121 UGTVFNDTQOCKNT-UHFFFAOYSA-N 285.557 4.878 0 50 CJAA CCN(C(=O)Nc1ccc(C)c(Cl)c1)C1CCCCC1 4542366 OYROPLRBQAKLTA-UHFFFAOYSA-N 294.826 4.835 0 50 CJAA FC(F)Oc1cc(C(F)F)c(Cl)cc1Cl 263624825 UNGYTYDASZAUGV-UHFFFAOYSA-N 263.017 4.532 0 50 CJAA CC[C@@H](C)c1ccccc1NC(=O)C(Cl)(Cl)Cl 319274 WMUWPXRMWMSRBB-MRVPVSSYSA-N 294.609 4.509 0 50 CJAA CC(=O)CCc1oc2ccc(C)cc2c1-c1ccccc1 432245 OGIISMMNKAIIKZ-UHFFFAOYSA-N 278.351 4.930 0 50 CJAA biogenic C=CC(=O)O[C@H]1CCC[C@H]([C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C1 169677387 ZFPQUNUXAJOJHO-SIBFUHKCSA-N 290.447 4.737 0 50 CJAA CCc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 149941 YSUQJMDLAMYKGK-UHFFFAOYSA-N 274.751 4.546 0 50 CJAA CCc1cccc(C)c1NC(=O)N(CC(C)C)CC(C)C 397205 ZKCHDRSYNJKSFW-UHFFFAOYSA-N 290.451 4.703 0 50 CJAA COc1ccc(CC[C@@H](C)Nc2ccc3c(c2)CCC3)cc1 1193697 DMIFVOFBVNHGHZ-OAHLLOKOSA-N 295.426 4.617 0 50 CJAA Cc1cc(Cl)ccc1NC(=O)O[C@H]1CCCC[C@H]1C 395307 TWQFGOTXWMJUGY-YGRLFVJLSA-N 281.783 4.776 0 50 CJAA Cc1cccc(NC(=O)Nc2ccccc2Cl)c1C 399175 UIWXUQSELQKCDT-UHFFFAOYSA-N 274.751 4.601 0 50 CJAA CCCCc1ccc(NC(=O)Nc2ccccc2F)cc1 2172473 RNXKPMKUZANIDR-UHFFFAOYSA-N 286.350 4.812 0 50 CJAA O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1F 2843625 BFTPFFKWXSRFML-UHFFFAOYSA-N 299.132 4.777 0 50 CJAA CC(C)N(C(=O)Nc1ccc(Cl)cc1Cl)C(C)C 396193 SNVXQNDEDXIMJG-UHFFFAOYSA-N 289.206 4.644 0 50 CJAA CCC(=O)c1cc(C)c(-c2sccc2C)s1 409428 BLEJVUCHSCHCED-UHFFFAOYSA-N 250.388 4.686 0 50 CJAA Cc1ccc(-c2csc(Nc3ccccn3)n2)c(C)c1 440816 NCLJBWJICDDMBS-UHFFFAOYSA-N 281.384 4.566 0 50 CJAA Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NCc1ccccc1 978654 QFDFWFMCDCUQNX-IBGZPJMESA-N 290.410 4.644 0 50 CJAA in-vitro CC(C)(C)c1ccc(Br)c(Br)c1 2548292 LZOUMICSOKCMJT-UHFFFAOYSA-N 292.014 4.509 0 50 CJAA COc1ccc2c(Cl)cc(-c3ccccc3)nc2c1 19046035 BAZSITKSXXHTNS-UHFFFAOYSA-N 269.731 4.564 0 50 CJAA COc1ccc(C2SCCCS2)cc1C(C)(C)C 155493 LFZSVPHNIZMKLC-UHFFFAOYSA-N 282.474 4.861 0 50 CJAA C[C@@H]1CCC[C@@H](NC(=O)Nc2cccc3ccccc23)C1 390023 FMDPBODKNSBROZ-UKRRQHHQSA-N 282.387 4.540 0 50 CJAA CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1 403353 TXNLQUKVUJITMX-UHFFFAOYSA-N 268.404 4.739 0 50 CJAA in-vitro CCCCCOc1ccc(NC(=O)c2cccs2)cc1 2024459 XXVZBQRJCGAOJI-UHFFFAOYSA-N 289.400 4.569 0 50 CJAA CCCCNCCCCOc1ccc(C)cc1C(C)(C)C 2932245 ZVFPENHZYJJOBU-UHFFFAOYSA-N 291.479 4.841 0 50 CJAA Cc1ccc(C(C)(C)C[C@H](C)NCc2ccc(F)cc2)o1 5031662 HSHPVFMBIHEUDT-ZDUSSCGKSA-N 289.394 4.573 0 50 CJAA Oc1ccccc1-c1ccc(OCc2ccccc2)cc1 16946906 ZUOHRQAGIOGVFC-UHFFFAOYSA-N 276.335 4.638 0 50 CJAA CC[C@@H](C)c1ccccc1NC(=O)c1ccccc1F 569036 PSJCZCJACSQPQF-GFCCVEGCSA-N 271.335 4.592 0 50 CJAA c1ccc(-c2ccccc2OCCCCN2CCCC2)cc1 3002021 NUPDSLFOVKBXOQ-UHFFFAOYSA-N 295.426 4.608 0 50 CJAA FC(F)(F)c1cccc(Oc2ncccc2Cl)c1 141345219 JHFQIWDOKUTRBA-UHFFFAOYSA-N 273.641 4.546 0 50 CJAA Cc1cc(C(C)(C)C)ccc1OCCCN1CCCCC1 3003065 ACCZAUQUUUSDFB-UHFFFAOYSA-N 289.463 4.547 0 50 CJAA C/C=C(\[C@@]12C(=O)CC(C)(C)[C@@H]1CC[C@@H]2C)[Si](C)(C)C 169829520 LLEAOSNXUUAYCU-WRQUVKBISA-N 278.512 4.842 0 50 CJAA CCCN(CCC)C(=O)Nc1cc(Cl)ccc1Cl 396277 OFZIUSORLNJTNB-UHFFFAOYSA-N 289.206 4.647 0 50 CJAA Cc1ccc(C)c(C(=O)Nc2ccc(C(C)C)cc2)c1 514598 OFQVSJJUHTWZAR-UHFFFAOYSA-N 267.372 4.679 0 50 CJAA S=c1scc(-c2ccccc2)n1Nc1ccccc1 715706 FZAIJITYRWUEAC-UHFFFAOYSA-N 284.409 4.821 0 50 CJAA CCCC[C@@H]1C[C@@H]1C(=O)Nc1ccc2ccccc2c1 2885516 VIXVPTDFGFNMGZ-WBVHZDCISA-N 267.372 4.605 0 50 CJAA C[C@]12CCC[C@@H]1[C@@H]1C(=O)C[C@H]3CCCC[C@@]3(C)[C@H]1CC2 257346341 YNUYWCOVJOACSH-VGAXPNNBSA-N 274.448 4.988 0 50 CJAA Fc1cccc([C@H]2CCCN2Cc2cc3ccccc3[nH]2)c1 1137319074 FQJLTWLSALYENG-LJQANCHMSA-N 294.373 4.644 0 50 CJAA CCc1ccccc1NC(=O)Oc1ccc(Cl)cc1 397436 ISNLLICDYGZIBA-UHFFFAOYSA-N 275.735 4.513 0 50 CJAA CC(C(=O)c1ccccc1)(c1ccccc1)c1ccccc1 2173193 XGMJSKHYRPQWNT-UHFFFAOYSA-N 286.374 4.876 0 50 CJAA O=C(O)CCCCCCCCCCCCBr 138216182 URRQVPLXJGRRDS-UHFFFAOYSA-N 293.245 4.757 0 50 CJAA O=C(O)CCCCCCCCCCCC[C@@H]1CC[C@H]2O[C@@H]12 71771072 MBUAHSTXXJLPOJ-NUJGCVRESA-N 296.451 4.930 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC=CC[C@@]43C)[C@H]1CCC2=O 245239424 ISJVDMWNISUFRJ-UEFGCPDKSA-N 272.432 4.764 0 50 CJAA C[C@@]12CCCC[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257346305 XWCQCIXHSIXOAW-PVLOSAQSSA-N 274.448 4.988 0 50 CJAA c1ccc(Cc2cn3c(-c4ccccc4)cnc3s2)cc1 210987 RAOJQRWKPRVUOA-UHFFFAOYSA-N 290.391 4.654 0 50 CJAA O=C(Nc1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 276242 NZFDVLKKZLIUBL-UHFFFAOYSA-N 299.132 4.777 0 50 CJAA CC(C)CCn1c(-c2cccs2)nc2ccccc21 572386 PTLHQLNIVUYTGD-UHFFFAOYSA-N 270.401 4.811 0 50 CJAA CCN(CC)CCCCCOc1cccc2ccccc12 2880573 RMGSRKMYCHFRPK-UHFFFAOYSA-N 285.431 4.731 0 50 CJAA Cc1[nH]c2ccccc2c1NC(=O)CCCCC(C)C 1875320866 XXIADBVKZONNIY-UHFFFAOYSA-N 272.392 4.631 0 50 CJAA Cc1cccc(OC(=O)Nc2cccc3ccccc23)c1 401561 DJJNZCNUXIDJRF-UHFFFAOYSA-N 277.323 4.759 0 50 CJAA CCCCCCC(=O)Nc1nnc(CCCCCC)s1 2854236 FWSRXFIMPLPGMU-UHFFFAOYSA-N 297.468 4.570 0 50 CJAA Cc1cc(C)c(NC(=O)Nc2ccc(F)cc2F)c(C)c1 6725919 QCJYLQLLRZMHSL-UHFFFAOYSA-N 290.313 4.534 0 50 CJAA CC(C)(C)OC(=O)Nc1ccc(Nc2ccccc2)cc1 7365903 DVWIBSBYHFFKJE-UHFFFAOYSA-N 284.359 4.777 0 50 CJAA CC[C@@H](C)Oc1ccc(C(=O)N(CC)c2ccccc2)cc1 10287425 BJSRLPXGOLENRL-OAHLLOKOSA-N 297.398 4.531 0 50 CJAA Cc1cc(C)cc(C[C@@H](C)CC(=O)Nc2ccccc2)c1 315532 ONNVYCWEGMEJBQ-MRXNPFEDSA-N 281.399 4.511 0 50 CJAA CC(C)C[C@H](C)NC(=O)Nc1ccc(Cl)c(Cl)c1 409071 LAPHBIKSTDRWGI-VIFPVBQESA-N 289.206 4.550 0 50 CJAA O=C(c1ccccc1)c1ccc(-c2ccccc2)cc1 1038918 LYXOWKPVTCPORE-UHFFFAOYSA-N 258.320 4.585 0 50 CJAA biogenic Cc1ccc(OCCCCN(C)Cc2ccccc2)c(C)c1 3001767 HPUYVTVIJHBBHZ-UHFFFAOYSA-N 297.442 4.594 0 50 CJAA OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl 4654914 KTVAHLGKTSPDOG-UHFFFAOYSA-N 294.781 4.624 0 50 CJAA biogenic,in-vitro CC[C@H](c1ccccc1)c1nc(-c2ccc(C)cc2)no1 311233 UCCJOJRKDACUAW-MRXNPFEDSA-N 278.355 4.587 0 50 CJAA Cc1cccc(-c2noc(-c3cccc4ccccc34)n2)c1 564446 LLEJISWHRPJVCN-UHFFFAOYSA-N 286.334 4.865 0 50 CJAA CCN(C(=O)/C=C/c1ccc(C(C)C)cc1)c1ccccc1 1227431 OBNXNICPFDQOPY-NTCAYCPXSA-N 293.410 4.876 0 50 CJAA CCOc1ccccc1NC(=O)Nc1c(C)cccc1CC 6741128 JKQARNSGTNAJAQ-UHFFFAOYSA-N 298.386 4.600 0 50 CJAA CCc1cc(C(=O)Nc2ccccc2C(F)(F)F)cs1 13325837 GHFNPVKYSBFPRM-UHFFFAOYSA-N 299.317 4.582 0 50 CJAA CCC(C)(C)c1ccc(OCC(=O)O)c(C(C)(C)CC)c1 156080 QXQMENSTZKYZCE-UHFFFAOYSA-N 292.419 4.525 0 50 CJAA c1ccc(Cn2c(Nc3ccccc3)nc3ccccc32)cc1 508251 QQZALSKVCZVWBY-UHFFFAOYSA-N 299.377 4.828 0 50 CJAA O=C1CSC2(CCCCC2)N1c1ccc2ccccc2c1 2886052 VXFVHPAYEFZLHR-UHFFFAOYSA-N 297.423 4.580 0 50 CJAA C[C@]12CCC[C@@H]1[C@@H]1CCC3=CC(=O)CC[C@@H]3[C@@H]1CC2 5276498 JFEPJTGMGDGPHJ-QXDIGNSFSA-N 258.405 4.518 0 50 CJAA c1ccc([C@]23[C@H]4CC[C@H]2[C@H]2CC[C@@H]4[C@]23c2ccccc2)cc1 257356867 KTOWSWYNZBSDNI-KNPYFFGGSA-N 286.418 4.942 0 50 CJAA C[C@]12CC[C@H](O)[C@@H]1[C@@H]1CC[C@H]3CCCC[C@@]3(C)[C@H]1CC2 257356952 LFYXIRUBYZVZTH-QFEFJCPZSA-N 276.464 4.780 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)CSc2ccccc2)cc1 302925 DFLDFTJPBSGWGG-AWEZNQCLSA-N 299.439 4.931 0 50 CJAA COc1ccc2oc(CCC(C)=O)c(-c3ccc(C)o3)c2c1 305469 NYMWKWPYESSHTL-UHFFFAOYSA-N 298.338 4.531 0 50 CJAA biogenic Clc1cccc(Nc2nccc3ccccc23)c1 406570 FGIMGULGLNPSCU-UHFFFAOYSA-N 254.720 4.632 0 50 CJAA O[C@H](c1ccccc1)[C@@H](Nc1ccccc1)c1ccccc1 1019518 YSXHSIGXGNGIRZ-VQTJNVASSA-N 289.378 4.573 0 50 CJAA CCCCn1c(-c2ccccc2)nc2ccccc21 2695508 DBFUTNRFTWPDKG-UHFFFAOYSA-N 250.345 4.503 0 50 CJAA FC(F)(F)c1cc(-c2cccc3sncc23)co1 1875341732 FKZNOEBWSZEGGW-UHFFFAOYSA-N 269.247 4.575 0 50 CJAA COc1ccc(Nc2nc(-c3cccs3)cs2)cc1 295957 HVYKCPZFHOVWLW-UHFFFAOYSA-N 288.397 4.624 0 50 CJAA CCCSc1nnc(-c2ccc(Cl)cc2Cl)o1 2314926 HBCDQOUCQCVYGT-UHFFFAOYSA-N 289.187 4.546 0 50 CJAA Cc1ccccc1[C@]1(C2CCCCC2)CCCCN1 25579767 ASLFLDDPTREMCT-GOSISDBHSA-N 257.421 4.544 0 50 CJAA C[C@]12CCC(=O)[C@@H]1[C@@H]1CC[C@H]3CCCC[C@@]3(C)[C@@H]1CC2 257345680 GFIHCUMZMSPMBT-QXRKFJRXSA-N 274.448 4.988 0 50 CJAA Cc1cc(Cl)ccc1OC(=O)c1ccccc1Cl 122472 ZUSWLAJYZMOXFT-UHFFFAOYSA-N 281.138 4.521 0 50 CJAA Cc1cccc(Cl)c1NC(=O)c1cccc(Cl)c1 126156 PTQPXMNWCPFNDX-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA CCc1cccc(C)c1NC(=S)Nc1cc(C)cc(C)c1 6944507 MLESSAMRMIUCLC-UHFFFAOYSA-N 298.455 4.983 0 50 CJAA Cc1cccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1 137633 CZTAFTRKYXNAJM-UHFFFAOYSA-N 294.276 4.658 0 50 CJAA CC1CCC(C(=O)Nc2ccc3ccccc3c2)CC1 265026 JMTDBKGTTSOEGW-UHFFFAOYSA-N 267.372 4.605 0 50 CJAA Cc1cccc(C[C@H](Cc2ccccc2)c2ccccc2)n1 967186 HNNKEMLGIJUJRS-FQEVSTJZSA-N 287.406 4.959 0 50 CJAA CCCCNCCCCCCOc1ccc(Cl)cc1 2902725 XTZAZBMLRLEUJK-UHFFFAOYSA-N 283.843 4.669 0 50 CJAA Clc1nccc2c1sc1ccc(Br)cc12 116985487 ZOAKQGFVWICQGN-UHFFFAOYSA-N 298.592 4.865 0 50 CJAA CC(C)N(C(=O)Nc1cccc(Cl)c1)C1CCCCC1 396377 SNGVMPVHZYMAKX-UHFFFAOYSA-N 294.826 4.915 0 50 CJAA c1ccc(CCCO[C@@H]2CCCc3ccccc32)cc1 170604755 BDARZZARVQQIGF-LJQANCHMSA-N 266.384 4.713 0 50 CJAA c1ccc2c(c1)SCC[C@@H]2N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 250859614 RUHCFHDEVJSBMW-NYSIAZPLSA-N 299.483 4.638 0 50 CJAA CC(C)(C(=O)Nc1ccc2cc[nH]c2c1)C1CCCCC1 1139300225 VOEYUJJRAQXIBD-UHFFFAOYSA-N 284.403 4.713 0 50 CJAA O=C(/C=C/c1ccccc1)Nc1cc(Cl)cc(Cl)c1 84448 ATMDLMMFXOYJEA-VOTSOKGWSA-N 292.165 4.645 0 50 CJAA Cc1ccc(NC(=O)CC2CCCCC2)cc1Cl 317133 SJZMGZBBRYFMJG-UHFFFAOYSA-N 265.784 4.557 0 50 CJAA C=CC(=O)N(c1ccccc1)c1cccc2ccccc12 2509885 ZAAYATMUFGQSPN-UHFFFAOYSA-N 273.335 4.691 0 50 CJAA CC[C@H](C)c1ccccc1NC(=O)CSc1ccccc1 2774209 XEIARPRWNIHAOR-AWEZNQCLSA-N 299.439 4.931 0 50 CJAA CCc1ccc(NCCC(=O)c2cc3ccccc3o2)cc1 16626551 IKORSRGYTGTTNV-UHFFFAOYSA-N 293.366 4.680 0 50 CJAA c1ccc([C@@]23[C@H]4CC[C@@H]2[C@@H]2CC[C@H]4[C@@]23c2ccccc2)cc1 257356868 KTOWSWYNZBSDNI-LIICALTBSA-N 286.418 4.942 0 50 CJAA CC(C)CCC[C@H](C)NC(=O)[C@H]1CC=Cc2ccccc21 2325817733 QQNSBODTEACBIY-YJBOKZPZSA-N 285.431 4.518 0 50 CJAA CC(C)c1ccccc1NC(=O)CCSc1ccccc1 469827 HXZGZWIPJFYMMC-UHFFFAOYSA-N 299.439 4.931 0 50 CJAA Cc1ccccc1NC(=O)[C@H]1[C@H](C=C(Cl)Cl)C1(C)C 41995 XDAHFTHPRAJJAG-GXFFZTMASA-N 298.213 4.525 0 50 CJAA Cc1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1 49129 YNFHGUPPMLNDRH-UHFFFAOYSA-N 268.747 4.501 0 50 CJAA Clc1ccc(-c2ncc(-c3ccccc3)o2)cc1 103683 ANIDZBXFEWCCDB-UHFFFAOYSA-N 255.704 4.662 0 50 CJAA Clc1cc2ncc(-c3ccccc3)nc2cc1Cl 613576 RPXUPJQZWLWDKX-UHFFFAOYSA-N 275.138 4.604 0 50 CJAA C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@@H]3[C@H]1CC2 257346072 QENZOBLYOJSARN-BHJSCHTGSA-N 260.421 4.598 0 50 CJAA Cc1cc(CSc2cccs2)c2ccccc2n1 303676887 LELKUJVPRAYMIE-UHFFFAOYSA-N 271.410 4.897 0 50 CJAA C=CC(=O)Nc1ccc(Sc2ccc(C)cc2C)cc1 1120463478 YZRAPWOLALAUNO-UHFFFAOYSA-N 283.396 4.579 0 50 CJAA Cc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1 195507 CLKPHHICILOAMY-UHFFFAOYSA-N 291.181 4.700 0 50 CJAA Clc1ccc(-c2cnc3ccccc3n2)cc1Cl 235864 MBUMCSXXSGFCOE-UHFFFAOYSA-N 275.138 4.604 0 50 CJAA O=Cc1c(-c2cccs2)oc2c1cc(O)c1ccccc12 333986 SHZDGIVSWJZPKX-UHFFFAOYSA-N 294.331 4.833 0 50 CJAA CCCC[C@H](CC)C(=O)Nc1ccccc1Br 2057608 UGWJSKHHKANLGG-NSHDSACASA-N 298.224 4.604 0 50 CJAA C[C@@H](NCCOc1cccc2ccccc12)c1ccccc1 2823987 LIAYSDLTJKVOFQ-MRXNPFEDSA-N 291.394 4.569 0 50 CJAA c1ccc(COCn2c3ccccc3c3ccccc32)cc1 2875049 XTRWHYJFWDUWGL-UHFFFAOYSA-N 287.362 4.969 0 50 CJAA COc1cccc2c(-c3ccccc3)cc(Cl)nc12 3179331 PITUOPOTXJVTJA-UHFFFAOYSA-N 269.731 4.564 0 50 CJAA CCCCCCOC(=O)/C=C(/C)OCCCCCC 17322479 UKANBCBFIIULMH-PFONDFGASA-N 270.413 4.611 0 50 CJAA C[C@]12CCCC[C@@H]1C[C@@H](O)[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 257345707 GUCUXPJTVXMEKL-BGCLXERISA-N 276.464 4.780 0 50 CJAA C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](F)CC[C@H]12 257346229 VHTNEZALNNIBCQ-NOPAXMLDSA-N 292.438 4.936 0 50 CJAA CC(=O)c1ccc(-c2ccc([C@@H](C)N3CCCC3)cc2)s1 534672356 KYLSNZNVELEIBS-CYBMUJFWSA-N 299.439 4.775 0 50 CJAA Clc1ccc([C@H]2Nc3ccccc3-n3cccc32)cc1 117749 OFPIJKLMMOTYBT-QGZVFWFLSA-N 280.758 4.646 0 50 CJAA CCCCc1ccc(NC(=O)c2cccc(OCC)c2)cc1 2982577 DIXVCHCJHXOLPM-UHFFFAOYSA-N 297.398 4.680 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC[C@@H]2O 3850091 QUKZBUCPOSYYFO-AWCPPTIMSA-N 276.464 4.780 0 50 CJAA Cc1cccc(Cl)c1NC(=O)Nc1ccccc1Cl 398108 HTLOZGREYCUMEJ-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA Cc1ccc(-c2cn(-c3ccccc3)c(=S)[nH]2)c(C)c1 407342 GAZAPVYBHGFIMK-UHFFFAOYSA-N 280.396 4.819 0 50 CJAA CCc1ccc(OCCCCCCN2CCCCC2)cc1 2903434 YNUQMVOWWTVCQE-UHFFFAOYSA-N 289.463 4.674 0 50 CJAA Cc1ccc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1 36620333 HQJAYIMAYPUKEI-KRWDZBQOSA-N 298.361 4.503 0 50 CJAA c1ccc2c(c1)N[C@H](CC1CCCCC1)[C@H]1CCCO[C@H]21 601008681 LAZJMSLYINVMJG-BHIYHBOVSA-N 285.431 4.919 0 50 CJAA Cc1nc2cc(Oc3ccc(F)cc3)ccc2s1 1800410576 WAFVGHQMSFTZJS-UHFFFAOYSA-N 259.305 4.536 0 50 CJAA Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1N 156790 LEFTXXDIDKDWLL-UHFFFAOYSA-N 293.153 4.692 0 50 CJAA CSc1ccc(NC(=O)Oc2ccc3c(c2)CCC3)cc1 401876 CJYPBOOPGSVDNQ-UHFFFAOYSA-N 299.395 4.508 0 50 CJAA CC(C)(C)c1ccc(C(=O)Nc2cc(F)ccc2F)cc1 2632676 ZKAODFSFYPNCDP-UHFFFAOYSA-N 289.325 4.515 0 50 CJAA Cc1cccc(OCCOCC[C@@H]2CCC[C@H](C)C2)c1 3003381 VHSYBFSFAXYKQL-RDJZCZTQSA-N 276.420 4.607 0 50 CJAA O=C(O)c1ccc(-c2ccc(-c3ccccc3)cc2)s1 4218286 DSTXAXUTSLGOLB-UHFFFAOYSA-N 280.348 4.780 0 50 CJAA CC(C)c1ccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1 283280 OXLAUQYRXZOKHV-MSOLQXFVSA-N 279.383 4.552 0 50 CJAA CC(C)Cc1ccc([C@H]2CCC[C@@H](CC(=O)O)C2)cc1 392275 LBCKXAPXTNZPSS-WBVHZDCISA-N 274.404 4.634 0 50 CJAA Cc1ccc(C)c(NC(=O)CCC2CCCCC2)c1 441583 SFUKSLHUEJQUIB-UHFFFAOYSA-N 259.393 4.602 0 50 CJAA CC(C)(C)c1cc(Cl)ccc1OCCCN1CCCC1 3003756 LUTPPSFKIMZCMQ-UHFFFAOYSA-N 295.854 4.502 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@H]34)[C@@H]1CCC2=O 5276789 WYRCRDCGMYGWKP-NOTSUZNBSA-N 260.421 4.598 0 50 CJAA O=C(c1ccc(F)cc1)[C@@H]1C[C@H]1c1c(F)cccc1Cl 5670421 KCEDZFPKAQTTQM-VXGBXAGGSA-N 292.712 4.605 0 50 CJAA O=C(Nc1ccc2ccccc2c1)c1ccc(Cl)cc1 60030 AKRXNWYJYOAKEV-UHFFFAOYSA-N 281.742 4.746 0 50 CJAA CC(Br)=C1c2ccccc2-c2ccccc21 3132436 RCJZQEPPACNPLD-UHFFFAOYSA-N 271.157 4.841 0 50 CJAA Cc1c(C(=O)c2ccc(F)cc2)oc2ccc(Cl)cc12 3134588 QBBRCYZFEMECCK-UHFFFAOYSA-N 288.705 4.765 0 50 CJAA C/C=C/c1c(F)c(F)c(Oc2ccccc2O)c(F)c1F 5013545 NYMXHFWZHAPGBE-GORDUTHDSA-N 298.235 4.774 0 50 CJAA c1ccc(CN[C@@H](Cc2ccccc2)c2ccccc2)cc1 19878674 LUPHIKYFQYDIDI-NRFANRHFSA-N 287.406 4.760 0 50 CJAA COc1c2c(c(OC)c3ccccc13)[C@H]1CC[C@H]2C=C1C 100941309 WKIIIMNFGRQKGG-STQMWFEESA-N 280.367 4.778 0 50 CJAA C[C@H]1Cc2c([nH]c3ccc(Br)cc23)[C@H](C)C1 675076731 QEVLEZMLEQNQMN-RKDXNWHRSA-N 278.193 4.616 0 50 CJAA Sc1nc(-c2ccccc2)c(-c2ccccc2)s1 398959 XPVXACUXQGEZDD-UHFFFAOYSA-N 269.394 4.766 0 50 CJAA CC[C@H](C)Cn1c(Cc2ccccc2)nc2ccccc21 572409 GRVANQAJBBQVKV-HNNXBMFYSA-N 278.399 4.673 0 50 CJAA Cc1ccc(Nc2cc(C)nc(-c3ccccc3)n2)cc1 106256 JAYQILSYFHCGGM-UHFFFAOYSA-N 275.355 4.504 0 50 CJAA Cc1ccc(C)c(NC(=S)c2ccc3ccccc3n2)c1 458658 WHUGPOPGHHQGRB-UHFFFAOYSA-N 292.407 4.639 0 50 CJAA CC[C@H](C(=O)Nc1cccc2ccccc12)c1ccccc1 994023 XGLKDTZOFGUYCU-KRWDZBQOSA-N 289.378 4.972 0 50 CJAA COc1cc2ccccc2cc1[C@@H](O)/C=C/c1ccccc1 2165647 ORNPMPXJDAELKS-CVTTXWKISA-N 290.362 4.595 0 50 CJAA Cc1cc(Nc2ccccc2C)nc(-c2ccccc2)n1 234251 CWAMCCUJQLSFET-UHFFFAOYSA-N 275.355 4.504 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)[C@H](C)Oc2ccccc2)cc1 373278 MFJXTDPBAILXBH-GJZGRUSLSA-N 297.398 4.606 0 50 CJAA Clc1ccc(C(Cl)(Cl)Cl)cc1Cl 1640005 ATYLRBXENHNROH-UHFFFAOYSA-N 264.366 4.820 0 50 CJAA C[C@@H](Cc1ccc(C(C)(C)C)cc1)CN1CCCCC1 2561369 MGNFYQILYYYUBS-INIZCTEOSA-N 273.464 4.649 0 50 CJAA biogenic,world O=C(Nc1cccc2ccccc12)[C@@H]1C[C@@H]1c1ccccc1 4012005 ICMJCVZZZLSESN-QZTJIDSGSA-N 287.362 4.582 0 50 CJAA COc1ccc2nc(C)cc(Nc3cccc(C)c3C)c2c1 6268100 GVWFYHBFJOBGBT-UHFFFAOYSA-N 292.382 4.912 0 50 CJAA FC(F)Oc1ccc(Cl)c(C(F)(F)F)c1Cl 263623234 FUJNSJRIFGMGPQ-UHFFFAOYSA-N 281.007 4.614 0 50 CJAA CCCCCCC(=O)N[C@@H](C)c1cccc2ccccc12 2519877 BGEHENCXVAUKOA-HNNXBMFYSA-N 283.415 4.987 0 50 CJAA Cc1cc2c(C)cc1CCc1cc(C)c(cc1C)CC2 3123045 JTMLLDPOLFRPGJ-UHFFFAOYSA-N 264.412 4.804 0 50 CJAA CC1=C(Br)CC[C@](C)(c2ccccc2)C1 71786908 BMYRMAZFEUHIFW-AWEZNQCLSA-N 265.194 4.797 0 50 CJAA O=P1(O)[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1 117428327 JXBQOEHGCNDFQE-HZPDHXFCSA-N 272.284 4.533 0 50 CJAA CC[C@H]1CCCc2c1[nH]c1c(Br)cccc21 675076012 IEUCHUKKIVRUHX-VIFPVBQESA-N 278.193 4.760 0 50 CJAA CC(C)Cc1nc(-c2c(F)cccc2Cl)n(C(C)C)n1 821471665 SUCALRQWFXXDPU-UHFFFAOYSA-N 295.789 4.517 0 50 CJAA CC[C@@H](C)c1ccc(NC(=O)c2cccc(N(C)C)c2)cc1 60778 PHNCGAUMKROBES-CQSZACIVSA-N 296.414 4.518 0 50 CJAA Cc1cc(C)nc(Nc2ccc(Oc3ccccc3)cc2)n1 150136 DSEMYQJLJXCVKW-UHFFFAOYSA-N 291.354 4.629 0 50 CJAA O=[S@](/C(Cl)=C/C=C/c1ccccc1)c1ccccc1 335219 KYMUBMDRXNMCHX-SJKVJHEJSA-N 288.799 4.588 0 50 CJAA Cc1cc(C)c(SC(=O)c2ccccc2)c(C)c1 4159308 HQVYDCAGRMBZTN-UHFFFAOYSA-N 256.370 4.544 0 50 CJAA Cc1ccsc1[C@@H]1CC(=O)Nc2c1ccc1ccccc21 52142 QVWCHQOLLIQGNM-OAHLLOKOSA-N 293.391 4.684 0 50 CJAA CC(C)c1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1 310675 BDMDQMVNAGOICT-UHFFFAOYSA-N 291.753 4.855 0 50 CJAA Cc1cccc(C)c1OC(=O)Nc1ccc(Cl)cc1 401562 RMKRMNGSYIRIPC-UHFFFAOYSA-N 275.735 4.568 0 50 CJAA COc1ccc(CC[C@H](C)Nc2ccc3c(c2)CCC3)cc1 1193695 DMIFVOFBVNHGHZ-HNNXBMFYSA-N 295.426 4.617 0 50 CJAA CCCSC(=O)Nc1c(Cl)cccc1Cl 2142500 KPULLICZEVASCG-UHFFFAOYSA-N 264.177 4.669 0 50 CJAA Cc1ccc(-c2cc(C(=O)O)c3cccc(C)c3n2)cc1C 4651980 GLZQMZIZJACQKF-UHFFFAOYSA-N 291.350 4.525 0 50 CJAA Cc1nc2cc(-c3cnc(C(C)C)s3)ccc2s1 1857723900 BLQURGGHYKOQDA-UHFFFAOYSA-N 274.414 4.852 0 50 CJAA CCn1c2ccccc2c2cc(CNC3CCCC3)ccc21 2466380 XEPWTBDKWKGXPP-UHFFFAOYSA-N 292.426 4.847 0 50 CJAA CC(C)Sc1ccccc1C(=O)N[C@@H](C)c1ccccc1 8041058 JSVKTXXOIMXANF-AWEZNQCLSA-N 299.439 4.678 0 50 CJAA COc1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1C 13945978 UPBBINVLIAXUCT-UHFFFAOYSA-N 297.398 4.688 0 50 CJAA Clc1cccc(Cl)c1-c1nc2ccncc2s1 95698517 WYEYRTQOAPZITC-UHFFFAOYSA-N 281.167 4.665 0 50 CJAA in-vitro CCC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C 393147 GKULZSGLUGVHKX-UHFFFAOYSA-N 276.420 4.905 0 50 CJAA COc1cccc(N[C@H](C)c2ccc(Cl)c(F)c2)c1 215110534 BQSYJYKDCAJBBL-SNVBAGLBSA-N 279.742 4.661 0 50 CJAA CC(=O)c1sccc1-c1ccc([C@@H](C)N2CCCC2)cc1 534589983 VTDPIMHZCBKRDM-CYBMUJFWSA-N 299.439 4.775 0 50 CJAA CCc1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1 63983 FQIYPUZPDHUSLH-FMIVXFBMSA-N 285.774 4.554 0 50 CJAA CCCC[C@@H](CC)CNC(=O)Nc1ccc(Cl)cc1 2818667 OLGZHWKIWVYFHY-GFCCVEGCSA-N 282.815 4.678 0 50 CJAA c1ccc(CNCc2ccc(-c3ccccc3)cc2)cc1 4656781 RSTFPRQYGUIJDX-UHFFFAOYSA-N 273.379 4.643 0 50 CJAA c1ccc(Nc2ccc3nc4ccccc4nc3c2)cc1 33837337 DCQLVJZXNFZLRB-UHFFFAOYSA-N 271.323 4.527 0 50 CJAA Cc1nc(C)c(Cl)c(NCc2ccccc2)c1Cl 392067 TYOAQRZHQRTVGF-UHFFFAOYSA-N 281.186 4.617 0 50 CJAA CN(C(=O)Nc1cccc(Cl)c1Cl)c1ccccc1 396710 OPINJLXEDFKONK-UHFFFAOYSA-N 295.169 4.662 0 50 CJAA CCCCc1ccc(NC(=O)CCc2ccc(CC)o2)cc1 2861564 OYWCAPKGDXJTBS-UHFFFAOYSA-N 299.414 4.756 0 50 CJAA CN[C@H](C)C[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)[C@H]2c1ccccc1 100262203 HMQZDEVWTFIVEX-HFJXXIIPSA-N 283.459 4.595 0 50 CJAA COc1ccc(C(=O)CCC/C=C/C[Si](C)(C)C)cc1 169836290 MMDKVVJLQIUUJR-SOFGYWHQSA-N 290.479 4.943 0 50 CJAA CC(C)c1ccccc1OC(=O)/C=C/c1ccc(F)cc1 131235 LUHCEWCCCJCRRW-FMIVXFBMSA-N 284.330 4.568 0 50 CJAA Cc1ccc(NC(=O)Nc2ccccc2Cl)cc1Cl 399163 HLUZAKYIGTWSFD-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA CCCOc1ccc2[nH]c(C)c(CCC)c(=S)c2c1 5781252 MSQYHAGMMBCJRE-UHFFFAOYSA-N 275.417 4.947 0 50 CJAA CCCSc1ccccc1C(=O)N[C@H](C)c1ccccc1 13944969 FCMPQIWHOYJZCY-CQSZACIVSA-N 299.439 4.680 0 50 CJAA FC(F)(F)c1ccc2ccccc2c1Br 67734140 RFOANEAFTSCOBB-UHFFFAOYSA-N 275.067 4.621 0 50 CJAA Cc1cc(-c2cc(C(=O)O)c3ccccc3n2)cc(C)c1C 118842 AWZFYDVHBPKLEK-UHFFFAOYSA-N 291.350 4.525 0 50 CJAA S=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 167298 SYJZYFOTCABQES-UHFFFAOYSA-N 297.210 4.802 0 50 CJAA O[C@H]1CCCCc2c1[nH]c1ccc(C3CCCCC3)cc21 208338 PEIKMPUCSAQGFJ-SFHVURJKSA-N 283.415 4.975 0 50 CJAA Cc1ccc(C(C)C)c(OC(=O)/C=C/c2ccccc2)c1 299009 VTMBHZWFGHDKAI-ZRDIBKRKSA-N 280.367 4.737 0 50 CJAA CCc1cccc(C)c1NC(=O)N1CCCc2ccccc21 390146 SVQDNODOWSYKKH-UHFFFAOYSA-N 294.398 4.542 0 50 CJAA CCc1ccc(NC(=O)c2ccc(C(C)C)cc2)cc1 441717 LUHKTBMNZAXYRO-UHFFFAOYSA-N 267.372 4.625 0 50 CJAA O=C(Nc1cc2ccccc2s1)OCc1ccccc1 97756646 RGHVERTVPNHFKC-UHFFFAOYSA-N 283.352 4.650 0 50 CJAA Fc1ccc(-c2ccc3nc(Cl)nc(Cl)c3c2)cc1 98178744 VBRDNBPYJDRMSK-UHFFFAOYSA-N 293.128 4.743 0 50 CJAA Cc1cc([C@H]2C[C@H]3CC[C@H]2C3)c(O)c([C@H]2C[C@H]3CC[C@H]2C3)c1 239274914 AXOHAQBXUBUNOQ-QQCJEOGWSA-N 296.454 5.508 0 50 CJAA Cc1sc2ncnc(SCc3ccccc3)c2c1C 114412 LUAQTMXSZRJEHD-UHFFFAOYSA-N 286.425 4.600 0 50 CJAA O=C1CCC2(CCCCC2)c2sc(Cl)cc21 337209 AWYUQRNROTWEMF-UHFFFAOYSA-N 254.782 4.580 0 50 CJAA Cc1cc(O)ccc1Nc1nc(-c2cccs2)cs1 2861927 GADVRFSWDPZFDZ-UHFFFAOYSA-N 288.397 4.629 0 50 CJAA Oc1cccc(-c2ccc(OCc3ccccc3)cc2)c1 16946903 CLNLNMWZWMOMNV-UHFFFAOYSA-N 276.335 4.638 0 50 CJAA c1ccc(CN[C@H](Cc2ccccc2)c2ccccc2)cc1 19878676 LUPHIKYFQYDIDI-OAQYLSRUSA-N 287.406 4.760 0 50 CJAA C[Si](C)(C)C(F)(F)C(F)(F)Sc1ccccc1 197189512 SOPWNVVASNITBW-UHFFFAOYSA-N 282.378 4.884 0 50 CJAA O[C@@H]1CCCCc2c1[nH]c1ccc(C3CCCCC3)cc21 208342 PEIKMPUCSAQGFJ-GOSISDBHSA-N 283.415 4.975 0 50 CJAA Cc1ccc(C)c(N[P@@](C)(=O)Oc2ccccc2)c1 282304 LEZYQJFVPBGRQO-IBGZPJMESA-N 275.288 4.617 0 50 CJAA Cc1ccc(Cl)cc1NC(=O)Nc1ccc(F)cc1F 397847 QRXKFINHKHTIKB-UHFFFAOYSA-N 296.704 4.571 0 50 CJAA O=C(Nc1ccc(F)cc1)Nc1cccc(Cl)c1Cl 398065 LHADLRUFHNNJKV-UHFFFAOYSA-N 299.132 4.777 0 50 CJAA Cc1ccc(C(=O)Nc2ccc(Cl)cc2)c(Cl)c1 458118 VHCYTKJIVSMINQ-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA O=C(Nc1ccc(Cl)c(Cl)c1)Oc1ccccc1 396451 MVXLHYKEKXUFFZ-UHFFFAOYSA-N 282.126 4.604 0 50 CJAA CCc1cccc(CC)c1NC(=O)/C=C/c1cccs1 442175 BJYSHKHOAOQGJN-ZHACJKMWSA-N 285.412 4.525 0 50 CJAA Cc1ccc(-c2cc(C(=O)O)c3cccc(Cl)c3n2)cc1 2505821 MLOOGLXTXMVIAZ-UHFFFAOYSA-N 297.741 4.562 0 50 CJAA O=Cc1ccc(Cl)cc1Oc1ccc(Cl)c(F)c1 161400553 GIGPHZTXKQXMJH-UHFFFAOYSA-N 285.101 4.737 0 50 CJAA Cc1cccc2c1[C@@H](C)C[C@H]2Nc1ccc2c(c1)ncn2C 2325759426 RZBCRHPEGBTUCV-XJKSGUPXSA-N 291.398 4.542 0 50 CJAA O=C(Nc1cccc(Cl)c1)Nc1cccc2cccnc12 293358 PBKDSHVZTCPJDO-UHFFFAOYSA-N 297.745 4.532 0 50 CJAA CCC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1 472283 KLCYTHYMSKBJJI-UHFFFAOYSA-N 274.747 4.512 0 50 CJAA Nc1cccc(-c2cccc(OCc3ccccc3)c2)c1 2525602 CUUHPDMVOGZNOJ-UHFFFAOYSA-N 275.351 4.515 0 50 CJAA in-vitro CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(CN)CCC[C@@]21C 3947437 JVVXZOOGOGPDRZ-AABGKKOBSA-N 285.475 4.779 0 50 CJAA biogenic,in-vitro C[Si](C)(C)CCSCc1ccccc1Cl 725246541 YAQGKTGKRVSYSY-UHFFFAOYSA-N 258.890 4.911 0 50 CJAA C[C@@H](CCCC(C)(C)O)NC1CCC(C(C)(C)C)CC1 279618 PHNQJFXWUYGWRC-FHERZECASA-N 283.500 4.511 0 50 CJAA CCC(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 560727 BJTIPKPYEGQPCO-UHFFFAOYSA-N 297.785 4.936 0 50 CJAA CSc1ccccc1NC(=O)Nc1ccc(Cl)cc1 2891246 NGGAOUVCBSRDEF-UHFFFAOYSA-N 292.791 4.706 0 50 CJAA O=C(c1ccc(Cl)cc1)c1c[nH]cc1-c1ccc(F)cc1 3105288 LFLCAGNBHJYMJX-UHFFFAOYSA-N 299.732 4.705 0 50 CJAA Cc1ccccc1OP(C)(=O)Oc1ccccc1C 6071924 BMXNSAMZRSPALK-UHFFFAOYSA-N 276.272 4.584 0 50 CJAA Cc1ccccc1[C@]1(O)[C@@H]2CCCC[C@H]2[C@H]2CCCC[C@H]21 248088241 LTGIRQYQEAEJJF-QQXMDYFESA-N 284.443 4.809 0 50 CJAA Cc1ccc(Cn2c(C(C)C)nc3ccccc32)cc1 455726 QANNHTJFQXFOPU-UHFFFAOYSA-N 264.372 4.516 0 50 CJAA CC(C)C[C@@H](C)NC(=O)Nc1ccc(Cl)c(Cl)c1 409070 LAPHBIKSTDRWGI-SECBINFHSA-N 289.206 4.550 0 50 CJAA CC1=N/C(=C/C=C/c2[nH]c(C)c(C)c2C)C(C)=C1C 25725406 YMFGBHQLBBVXJU-ITDUAQOSSA-N 254.377 4.648 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](F)CC[C@@]43C)[C@@H]1CC[C@H]2O 257355907 DKYZAPZHDVDDSJ-IFHBXBJUSA-N 294.454 4.728 0 50 CJAA CC1(C)c2ccccc2Nc2ccc(Br)cc21 585662213 AUUZMWSTBGKDMZ-UHFFFAOYSA-N 288.188 4.832 0 50 CJAA c1ccc2c(-n3nc(C4CC4)nc3C3CCC3)cccc2c1 670467224 WCMOLVZPOUEKLJ-UHFFFAOYSA-N 289.382 4.565 0 50 CJAA Cc1nc2cc(Oc3cncc4ccccc34)ccc2s1 1775979958 QLRYKSDXNSSENE-UHFFFAOYSA-N 292.363 4.945 0 50 CJAA COc1ccc(CNc2ccc(C)cc2)c2ccccc12 279615 YEGJCTMULDNOGI-UHFFFAOYSA-N 277.367 4.769 0 50 CJAA O=C(Cc1ccccc1)N(c1ccccc1)c1ccccc1 1226040 OJJDDQBPSFGSOH-UHFFFAOYSA-N 287.362 4.594 0 50 CJAA biogenic c1ccc2oc(CCCCc3nc4ccccc4o3)nc2c1 1868258 LNGWMLBHQIUQIX-UHFFFAOYSA-N 292.338 4.534 0 50 CJAA Cc1ccc(OCCCOc2ccc(C)cc2C)c(C)c1 2875163 ZLFLTZIMPZKIMJ-UHFFFAOYSA-N 284.399 4.768 0 50 CJAA CC[C@H](C)c1ccccc1NC(=O)Cc1ccccc1F 3553593 QTMUGYKPFKSLKT-ZDUSSCGKSA-N 285.362 4.520 0 50 CJAA C[C@]12CCC[C@@H]1[C@H]1CC[C@H]3C(=O)CCC[C@]3(C)[C@@H]1CC2 253590051 AXMPUTNPYVTBSL-ZUBXJJBOSA-N 274.448 4.988 0 50 CJAA c1cc(CNc2ccc3cnccc3c2)cc(C2CC2)c1 2325759416 OYHIJRGGTIHJTQ-UHFFFAOYSA-N 274.367 4.724 0 50 CJAA Cc1ccc(-c2nc3cnc4ccccc4c3s2)cc1 349044 MTMKNVKYNAEBOD-UHFFFAOYSA-N 276.364 4.820 0 50 CJAA Cc1ccc(Nc2ncnc3sc(C)c(C)c23)cc1C 354135 ARSYKLXOXDUCJB-UHFFFAOYSA-N 283.400 4.669 0 50 CJAA c1cc2c(cc1C1CCCCC1)c1c3n2CCN[C@H]3CCC1 1248847 AUXCHYJDVJZEPG-SFHVURJKSA-N 294.442 4.670 0 50 CJAA in-vitro Cc1cc(OCCCCN2CCCCC2)ccc1C(C)C 3000430 SXYGNUBQFGYGIW-UHFFFAOYSA-N 289.463 4.763 0 50 CJAA CC[C@H]1CCCCN1C(=O)Nc1cccc2ccccc12 4543103 YXGNVHDKWAZKSI-HNNXBMFYSA-N 282.387 4.636 0 50 CJAA CC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1 4798914 LZIVBWLOLYCDAZ-UHFFFAOYSA-N 286.374 4.610 0 50 CJAA C=CC(=O)O[C@@H]1CCC[C@H]([C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C1 169677386 ZFPQUNUXAJOJHO-KSPMYQCISA-N 290.447 4.737 0 50 CJAA Cc1ccc(C(=O)Nc2ccccc2C(C)(C)C)cc1 469317 ZBVIVTIPCWXKLR-UHFFFAOYSA-N 267.372 4.545 0 50 CJAA CC[C@@](C)(c1ccccc1)[C@@H]1CNc2ccccc21 22014163 ZARYWWBNZPSIGT-AEFFLSMTSA-N 251.373 4.564 0 50 CJAA Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(F)c2)c1 36620449 KLXGZVSEQXBWII-QGZVFWFLSA-N 298.361 4.503 0 50 CJAA COc1ccc([C@H](O)C[C@H](C)CC(C)(C)C)c(Cl)c1 109790482 XBCYUWWQIUZZHY-XHDPSFHLSA-N 284.827 4.844 0 50 CJAA Oc1c(-c2ccccc2)oc2ccccc2c1=S 169664868 AHJCTAYXMOPNNT-UHFFFAOYSA-N 254.310 4.535 0 50 CJAA Clc1cc2c(cc1Cl)[C@@H]1[C@@H]3c4ccccc4[C@@H]2[C@@H]13 216280159 BFFUYBXAXNGKRS-CAOSSQGBSA-N 273.162 4.950 0 50 CJAA C=CC(=O)Oc1ccc([C@H]2CC[C@H](CCC)CC2)cc1 613815572 QEVDSQAQCWMYKW-SHTZXODSSA-N 272.388 4.852 0 50 CJAA C=CC(=O)Nc1ccc(Sc2cc(C)ccc2C)cc1 1120553885 IXNFVBLDUAAHBO-UHFFFAOYSA-N 283.396 4.579 0 50 CJAA c1ccc2c(c1)N[C@@H]1CCCC[C@H]1C1(CCCCC1)N2 439787 BHWUYXIYYUKRQR-HUUCEWRRSA-N 270.420 4.786 0 50 CJAA C[C@@H](SCc1nc2ccccc2[nH]1)c1ccccc1 559871 BXHAMPZVHOLYTC-GFCCVEGCSA-N 268.385 4.557 0 50 CJAA Cc1ccc(NC(=O)Nc2ccccc2Cl)cc1C 4852395 GGJOFOGRAPCKTK-UHFFFAOYSA-N 274.751 4.601 0 50 CJAA Clc1ccc(-c2c(Cl)nc(Cl)nc2Cl)cc1 140893640 CYYSOTZPLIGQSR-UHFFFAOYSA-N 293.968 4.757 0 50 CJAA C=C1c2cc(C)c(C)cc2NC(=O)N1c1ccc(C)cc1 185250 TYIJOKZQFZPVEA-UHFFFAOYSA-N 278.355 4.635 0 50 CJAA Cc1ccc(Cl)cc1NC(=O)Oc1ccc(Cl)cc1 397300 RJDVDXIVSCRJCV-UHFFFAOYSA-N 296.153 4.913 0 50 CJAA CC[C@@](C)(c1ccccc1)[C@@H](OC(C)=O)c1ccccc1 409658 CIOHRHPVIZMEAY-OALUTQOASA-N 282.383 4.659 0 50 CJAA Cc1ccc(NC(=O)CCC2CCCC2)cc1Cl 461561 IEJDHVIDIFUFSR-UHFFFAOYSA-N 265.784 4.557 0 50 CJAA O[C@]1(c2ccccc2)c2ccccc2C=C[C@H]1c1ccccc1 4825676 FLWGRHZOTWQQBM-FCHUYYIVSA-N 298.385 4.733 0 50 CJAA Cc1ccc(OCCCCN2CCC(C)CC2)c(Cl)c1 22171354 DDCSAWJMMKQKSR-UHFFFAOYSA-N 295.854 4.539 0 50 CJAA c1ccc(C2(c3ccccc3)N=N[C@@H]3[C@H]4CC[C@@H](C4)[C@H]32)cc1 252427925 KMGIZFUYWMDNIG-ILRDRHFLSA-N 288.394 4.811 0 50 CJAA Fc1ccc(Nc2nc(-c3ccccc3)cs2)cc1 62742 RSKMQDIAPGOWDL-UHFFFAOYSA-N 270.332 4.693 0 50 CJAA in-vitro Cc1ccc(C)c(NC(=S)Nc2cccc(Cl)c2)c1 314274 XHTDRWXFACLUDB-UHFFFAOYSA-N 290.819 4.766 0 50 CJAA Cc1ccccc1NC1=Nc2cccc3cccc1c23 1282616 NLDNRNGOPAROBU-UHFFFAOYSA-N 258.324 4.652 0 50 CJAA CCCCc1cc(Cl)c2cc(Br)ccc2n1 32099256 FGMGBKLULQORBT-UHFFFAOYSA-N 298.611 4.993 0 50 CJAA in-vitro C[C@H]1CN(C2CCCCCCCCCCC2)C[C@H](C)O1 59967554 JMXKCYUTURMERF-IRXDYDNUSA-N 281.484 4.769 0 50 CJAA in-vitro C[Si](C)(C)c1c(Cl)c(Cl)cc(Cl)c1Cl 169817419 ZPPLYILCUJFKSG-UHFFFAOYSA-N 288.077 4.845 0 50 CJAA C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)Nc1ccc(Cl)cc1 240540872 GPWDZLJHFKEGPH-TYNCELHUSA-N 292.810 4.525 0 50 CJAA COc1ccc(-c2csc(-c3ccccc3)n2)cc1F 459046 ZBZLGIZEBOKSPC-UHFFFAOYSA-N 285.343 4.625 0 50 CJAA Clc1ccc(OCc2nc3ccccc3s2)cc1 618043 YXTQYVCASSUOCC-UHFFFAOYSA-N 275.760 4.529 0 50 CJAA Cc1ccc(OCCCOc2ccc(C)c(C)c2)cc1C 2880457 PJCBGIHUDBMMNY-UHFFFAOYSA-N 284.399 4.768 0 50 CJAA Clc1cccc(Cl)c1-c1nccn1[C@@H]1CCSC1 72154293 MWXFFQHIINCMIY-SECBINFHSA-N 299.226 4.535 0 50 CJAA CCC[C@H](CC)CC(=O)Nc1c(C)[nH]c2ccccc12 1875320116 HDJLNMVZBFHVGA-ZDUSSCGKSA-N 272.392 4.631 0 50 CJAA Cc1cccc(N[C@H](c2ccc(F)cc2)[C@@H]2CCCC2=O)c1 210436 RUBDQXCBFVLPSG-IEBWSBKVSA-N 297.373 4.657 0 50 CJAA c1ccc([C@]23[C@H]4CC[C@@H]2[C@@H]2CC[C@@H]4[C@]23c2ccccc2)cc1 253588626 KTOWSWYNZBSDNI-PZENNZQWSA-N 286.418 4.942 0 50 CJAA Cc1ccc(Nc2nc(-c3ccccc3C)ns2)cc1 1458062567 LHJGSUIEVUBOMA-UHFFFAOYSA-N 281.384 4.566 0 50 CJAA CC[C@H]1CCCCN1C(=S)Nc1ccccc1C(C)C 119218 NQEMGUSBFHXALS-AWEZNQCLSA-N 290.476 4.771 0 50 CJAA c1ccc2cc(OCCCCCCN3CCCC3)ccc2c1 2885546 DOYRZOJMCPWLRD-UHFFFAOYSA-N 297.442 4.875 0 50 CJAA Cc1cc(C)cc(COc2ccc(Br)cc2)c1 70238266 ORNXXXHFQAPWGM-UHFFFAOYSA-N 291.188 4.645 0 50 CJAA COc1ccc(-c2ccc(-c3ccccc3)o2)cc1 35953 XRUWQNIJUFHROE-UHFFFAOYSA-N 250.297 4.622 0 50 CJAA Cc1cc(C)c2nc(SCc3ccccc3)nc(C)c2c1 475790 CFYZHEVGTMWWKG-UHFFFAOYSA-N 294.423 4.847 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC=C4C=CCC[C@@]43C)[C@H]1CCC2=O 253596117 NINLAYUXSUKKHW-RFLLJTPXSA-N 270.416 4.684 0 50 CJAA Cc1nc(N[C@@H](C)c2cccs2)c2c(C)csc2n1 302248319 VESVVODWFJSQSP-VIFPVBQESA-N 289.429 4.543 0 50 CJAA CCc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 128803 VPLTWGOSYYGHLU-UHFFFAOYSA-N 294.181 4.808 0 50 CJAA O=C(CSC1CCCCC1)Nc1cccc2ccccc12 318577 UHWVTSUKFBGTQT-UHFFFAOYSA-N 299.439 4.844 0 50 CJAA Fc1ccc(CSc2nc3ccccc3o2)c(Cl)c1 386253 BGQLLWAVBHMEBO-UHFFFAOYSA-N 293.750 4.913 0 50 CJAA FC(F)(F)c1ccc(Oc2ccccc2Cl)nc1 471398 KSEYZBDMMWHPRM-UHFFFAOYSA-N 273.641 4.546 0 50 CJAA C[C@@]12CCC[C@@H]1[C@H]1CC[C@@H]3C(=O)CCC[C@]3(C)[C@@H]1CC2 253590049 AXMPUTNPYVTBSL-WZDWFBNESA-N 274.448 4.988 0 50 CJAA C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](F)CC[C@@]43C)[C@H]1CCC2=O 254486353 VEIJPKLFFNQFJO-CWTKERLFSA-N 290.422 4.856 0 50 CJAA C[C@@H](N[C@H](c1ccccc1)C1CCCC1)c1cccc(O)c1 442781416 IRZKREYONDNDEU-FOIQADDNSA-N 295.426 4.974 0 50 CJAA Cc1ccc(C)c(CN2CCC(Cc3ccccc3)CC2)c1 4977775 PSTDXGRFHPGTJO-UHFFFAOYSA-N 293.454 4.758 0 50 CJAA Clc1ccc(Nc2nccc(-c3ccccc3)n2)cc1 40856619 IGRVZTGEKVVKAP-UHFFFAOYSA-N 281.746 4.541 0 50 CJAA in-vitro COc1ccc(F)cc1CSc1ccnc2ccccc12 110650170 VUFADVFZULKHIH-UHFFFAOYSA-N 299.370 4.675 0 50 CJAA Clc1ccc2c(c1)c1ccccc1n2CN1CCCCC1 147456981 OCRACFBTBCTDQF-UHFFFAOYSA-N 298.817 4.891 0 50 CJAA CC(C)c1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1 87402 JVPIOGXNTJWFNP-UHFFFAOYSA-N 291.350 4.723 0 50 CJAA CC[C@@H](C)c1ccc(SCCc2ccccn2)cc1 270987 KPOWTJMAHVEHIB-CQSZACIVSA-N 271.429 4.930 0 50 CJAA Cc1cccc(NC(=O)Cc2cccc3ccccc23)c1C 1006282 LGMHQJUAXYUIKT-UHFFFAOYSA-N 289.378 4.638 0 50 CJAA CCCCCOC(=O)Nc1cccc2ccccc12 1732207 QVVMGIQFWACMNK-UHFFFAOYSA-N 257.333 4.579 0 50 CJAA Cc1ccc(S[C@@H](C)c2nc(-c3ccccc3)no2)cc1 2881308 CRPPZWJNXLEYCA-ZDUSSCGKSA-N 296.395 4.898 0 50 CJAA CC1(C)O[C@H]2CCCCc3ccc(cc3)CCCC[C@H]2O1 4795281 KPUHQKJGBAIULH-HDICACEKSA-N 288.431 4.646 0 50 CJAA Clc1ccc(SCCc2ccncc2)cc1Cl 12428549 OKROJKYTJTXLQC-UHFFFAOYSA-N 284.211 4.723 0 50 CJAA c1ccc2c(-c3ccncc3)ccc(-c3ccncc3)c2c1 201844963 MRHFNULMVZGXSQ-UHFFFAOYSA-N 282.346 4.964 0 50 CJAA Clc1ccc(CSc2nc3ccccc3[nH]2)cc1 144314 JUFYNYOXBHJQOC-UHFFFAOYSA-N 274.776 4.509 0 50 CJAA CCC[C@H](OC)n1c2ccccc2c2ccccc21 391028 LAOKWWGTXXWFAR-KRWDZBQOSA-N 253.345 4.740 0 50 CJAA biogenic O=C(Nc1cccc(Cl)c1)Oc1ccc(Cl)cc1 396550 BSKUUMZXRXIOOR-UHFFFAOYSA-N 282.126 4.604 0 50 CJAA CCCCNCCCCCOc1ccc(C(C)C)cc1 2902804 NDAZDHBDQSAQGZ-UHFFFAOYSA-N 277.452 4.749 0 50 CJAA COc1ccc(C)cc1NCc1ccc(C(F)(F)F)cc1 183592 YCQGZQVNNRWXPG-UHFFFAOYSA-N 295.304 4.635 0 50 CJAA Cc1ccc(NC(=O)N(CC(C)C)CC(C)C)cc1Cl 397226 QILXEGYHXCKXLY-UHFFFAOYSA-N 296.842 4.794 0 50 CJAA c1ccc(C2CN(C(c3ccccc3)c3ccccc3)C2)cc1 35061596 PAXDHGAELYIMBD-UHFFFAOYSA-N 299.417 4.875 0 50 CJAA CN1CCC(CC=C(c2ccccc2)c2ccccc2)CC1 96028119 LSCCSDZQQWGYMZ-UHFFFAOYSA-N 291.438 4.850 0 50 CJAA CC(C)Oc1cc(Cl)cc(Cl)c1OC(C)C 261494309 UQIGJCJYUMJLLP-UHFFFAOYSA-N 263.164 4.568 0 50 CJAA Cc1ccccc1OC(=O)c1ccc(Cl)c(Cl)c1 149129 KIRKWCRUOWXTKH-UHFFFAOYSA-N 281.138 4.521 0 50 CJAA O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccs1 227031 AXOTZNVASOGRLR-UHFFFAOYSA-N 295.363 4.793 0 50 CJAA S=c1[nH]nc(-c2ccc(Cl)cc2)n1C1CCCCC1 522124 XRHUXNAMYPEHHK-UHFFFAOYSA-N 293.823 4.766 0 50 CJAA C[C@@H](N)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 215647353 LVLNLBXCIHLMQX-FEOAFNLJSA-N 289.850 4.525 0 50 CJAA CC[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccc(C)cc1 370901 YNQYDAAHMZPLSY-MRXNPFEDSA-N 287.790 4.530 0 50 CJAA O=C(c1ccccc1)c1ccc2c(c1)Oc1ccccc1O2 400007 BSXRIMNERWPXTA-UHFFFAOYSA-N 288.302 4.816 0 50 CJAA CCCOc1ccc2nc(C)c(CCC)c(Cl)c2c1 2059624 QTJFUUXOGZXNED-UHFFFAOYSA-N 277.795 4.938 0 50 CJAA CC(C)c1ccc(NC(=O)CCCc2ccccc2)cc1 458256 KEAYLOHQABANRX-UHFFFAOYSA-N 281.399 4.771 0 50 CJAA Cc1cc(C(=O)O)sc1-c1ccc(C(C)(C)C)cc1 2554037 PPOWKZVFZODKAT-UHFFFAOYSA-N 274.385 4.719 0 50 CJAA CC[C@@H](C)NCCCCOc1cc(C(C)C)ccc1C 2822456 GETJIHXUNUQBGG-MRXNPFEDSA-N 277.452 4.666 0 50 CJAA C[C@]12CCC[C@@H]1[C@H]1CC[C@@H]3C(=O)CCC[C@]3(C)[C@@H]1CC2 253590043 AXMPUTNPYVTBSL-FLDBGCDGSA-N 274.448 4.988 0 50 CJAA CCCCOc1cc(Cl)cc(C(F)(F)F)c1F 261493668 GUQRLKWJNVLDFE-UHFFFAOYSA-N 270.653 4.677 0 50 CJAA Cc1nnc(-c2ccc(/C=C/C3CCCCC3)cc2)o1 426488570 YNBRDGQKMAQSIK-BQYQJAHWSA-N 268.360 4.639 0 50 CJAA CC[C@@H](C)C[C@H](C)NC(=O)c1ccc(CC(C)(C)C)cc1 1875327369 WSNQLGTXFVFUBY-CABCVRRESA-N 289.463 4.830 0 50 CJAA S=c1[nH]nc(-c2ccccc2Cl)n1C1CCCCC1 229631 LNUJJPXAIYHNRF-UHFFFAOYSA-N 293.823 4.766 0 50 CJAA Cc1nc(CSc2cc(C)c3ccccc3n2)cs1 387183 HCWKXSJLNIVWTR-UHFFFAOYSA-N 286.425 4.600 0 50 CJAA Cc1ccccc1C(=O)Nc1c(Cl)cccc1Cl 438165 FWBMDQSMCWGKIF-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA Cc1ccc2c(c1)[C@](C)(c1ccccc1)CC(C)(C)N2 2333536 RHGWAUGRQYSLSX-IBGZPJMESA-N 265.400 4.895 0 50 CJAA CCc1cccc(CC)c1NC(=S)Nc1ccccc1 13497595 JJPFWXWDYUHKTD-UHFFFAOYSA-N 284.428 4.620 0 50 CJAA CCCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 223246003 LENBBCFGJABWGX-UHFFFAOYSA-N 297.442 4.893 0 50 CJAA CCCCc1ccc(C(=O)Oc2ccc(OCC)cc2)cc1 2522820 DDDWTNWRNNRWNQ-UHFFFAOYSA-N 298.382 4.647 0 50 CJAA in-vitro Nc1cccc(-c2ccc(OCc3ccccc3)cc2)c1 2525603 GIXZFAHSEBOTTN-UHFFFAOYSA-N 275.351 4.515 0 50 CJAA in-vitro CCC[C@@H](C)NC(=O)CC(c1ccccc1)c1ccccc1 2951547 NCRMWFRLPUVMHR-MRXNPFEDSA-N 295.426 4.513 0 50 CJAA CC(C)=CCC/C(C)=C/CC(C)(C)[C@H]1OC[C@@H](C)O1 4611585 GFPWXNLKDDVGJQ-HZWIXDFKSA-N 266.425 4.857 0 50 CJAA CC(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 471551 OBLPPJBXNUHXFG-UHFFFAOYSA-N 297.276 4.680 0 50 CJAA c1ccc(CNCC[C@H](c2ccccc2)c2ccco2)cc1 2300009 YBWYZQHHMSUWKV-LJQANCHMSA-N 291.394 4.591 0 50 CJAA C[C@@]12C=Cc3occc3[C@H]1CC[C@@]13CC(=O)[C@@H](CC[C@@H]21)C3 57990239 ZUHATORLUREVSD-OXQYBPPISA-N 282.383 4.566 0 50 CJAA C[C@]12CCCC[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](N)CC[C@H]12 245256995 VLULBHZUYRXISM-GVIBCLJVSA-N 275.480 4.747 0 50 CJAA CCCC(=O)N1c2ccccc2Sc2ccccc21 296303 UYXTYYWMRACDJW-UHFFFAOYSA-N 269.369 4.616 0 50 CJAA Cc1ccc(Cl)cc1NC(=O)C[C@H](C)c1ccccc1 318970 PSESEQPAPYZLDW-ZDUSSCGKSA-N 287.790 4.781 0 50 CJAA Cc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1C 449797 UWQPKUZPEPGECQ-UHFFFAOYSA-N 267.372 4.679 0 50 CJAA CC[C@@H](C)NCCCOc1ccc(Cl)cc1C(C)(C)C 2823714 SWGYHTQTOOLQEZ-CYBMUJFWSA-N 297.870 4.795 0 50 CJAA CC[C@H](C)c1ccccc1OCCCCN(CC)CC 3001973 AOZBSTVIVYZVMQ-INIZCTEOSA-N 277.452 4.701 0 50 CJAA Cc1nc2c(c(=S)[nH]1)C1(CCCCC1)Cc1ccccc1-2 13143390 GFVQCHYKKITWKQ-UHFFFAOYSA-N 296.439 4.873 0 50 CJAA c1ccc2c(-c3cccc4ncsc34)cncc2c1 1239947817 WCMKXZXSTJVHMN-UHFFFAOYSA-N 262.337 4.512 0 50 CJAA Cc1cc2ccncc2cc1-c1ccc2c(c1)C[C@@H](C)O2 2325776883 KNKREMLNIOCHBY-CYBMUJFWSA-N 275.351 4.534 0 50 CJAA Cc1cc(OC(=O)Nc2cccc(Cl)c2)ccc1Cl 398828 VQAWNHNKPZZMLP-UHFFFAOYSA-N 296.153 4.913 0 50 CJAA CC(=O)c1ccc2c(c1)c1ccccc1n2C(C)C 2297453 VNPUIJZPRGOMGS-UHFFFAOYSA-N 251.329 4.578 0 50 CJAA COc1ccc(CN[C@@H]2CCCC[C@@H]2C)c2ccccc12 293183 GMTJIBVWBOAREF-KBXCAEBGSA-N 283.415 4.517 0 50 CJAA COc1ccc(NCc2ccc(SC)cc2)cc1Cl 360624 GCOHGFLEVDILGC-UHFFFAOYSA-N 293.819 4.683 0 50 CJAA C(=C/c1ccc2c3c(cccc13)CC2)\c1ccncc1 1227053 DRPCLEKXXUPYMW-SNAWJCMRSA-N 257.336 4.504 0 50 CJAA FC(F)(F)c1cc(Cl)c2cc(Cl)ccc2n1 2565002 HYBXFYJUELGZOC-UHFFFAOYSA-N 266.049 4.560 0 50 CJAA in-vitro CC[C@H](NC(=O)Nc1ccc(C)cc1C)c1ccccc1 6596512 ZEMPTUXOPQAFLW-INIZCTEOSA-N 282.387 4.576 0 50 CJAA CSc1ccc2nc(-c3ccc(O)cc3)cc(C)c2c1 1772707735 XYFJSAJNTPKFHB-UHFFFAOYSA-N 281.380 4.638 0 50 CJAA CC[C@@H](C)N(C(=O)Nc1cccc(Cl)c1)[C@H](C)CC 6699942 REKVKNVVMCDMRK-VXGBXAGGSA-N 282.815 4.771 0 50 CJAA CC/C=C\C[C@H](O)/C=C/C=C\CCCCCCCC(=O)O 34961834 KLLGGGQNRTVBSU-FQSPHKRJSA-N 294.435 4.631 0 50 CJAA endogenous,in-man C[C@](O)(C1CCCCC1)[C@H](c1ccccc1)c1ccccn1 71771393 ZICGYUHQFGBSNU-UXHICEINSA-N 295.426 4.545 0 50 CJAA Cc1ccc(Cl)cc1NC(=O)O[C@H]1CCCC[C@H]1C 395400 PQWFVQUFPPFWCQ-RISCZKNCSA-N 281.783 4.776 0 50 CJAA Nc1ccccc1-c1ccc(OCc2ccccc2)cc1 2525600 XKIPQWRPJDHCCW-UHFFFAOYSA-N 275.351 4.515 0 50 CJAA in-vitro Cc1nc(-c2ccc(-c3ccccc3)cc2)cs1 2549282 OKOZRTTWERNRQS-UHFFFAOYSA-N 251.354 4.786 0 50 CJAA CCCCNCCCCCOc1c(C)cc(C)cc1C 2901489 FJAVXMLDGVLBLO-UHFFFAOYSA-N 277.452 4.551 0 50 CJAA Clc1cc2ccc1CCc1ccc(c(Cl)c1)CC2 3160458 NKTYDTSCVMKWHY-UHFFFAOYSA-N 277.194 4.877 0 50 CJAA in-vitro Cc1ccccc1NC(=O)c1ccccc1SC(C)C 8478472 IFKGNVUAYAYMQQ-UHFFFAOYSA-N 285.412 4.748 0 50 CJAA Cc1cccc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)c1 25314372 FYEVUXUTBSJORW-QGZVFWFLSA-N 298.361 4.503 0 50 CJAA Cc1cc2nc(Cl)c(-c3ccccc3)nc2cc1C 26262376 XOBYENLAPQRGDL-UHFFFAOYSA-N 268.747 4.567 0 50 CJAA O=C(CCC1CCCCC1)N1CCC[C@H]1C1CCCC1 170643874 CIRRVXKAKJXCEW-KRWDZBQOSA-N 277.452 4.528 0 50 CJAA Fc1ccc(-c2csc(NCc3ccccc3)n2)cc1 792375 BAQWPVJOMKGWEF-UHFFFAOYSA-N 284.359 4.561 0 50 CJAA c1ccc(-c2csc(N3CCc4ccccc43)n2)cc1 4998932 SLTIGVJNHNGSNI-UHFFFAOYSA-N 278.380 4.504 0 50 CJAA Cc1ccc(SCc2nc(-c3ccc(C)cc3)no2)cc1 7781567 LPLVGFVLKFIROS-UHFFFAOYSA-N 296.395 4.646 0 50 CJAA CC(C)c1ccccc1CN1CCc2ccsc2[C@@H]1C 1655480173 GSYXGKMDTBXALK-AWEZNQCLSA-N 285.456 4.991 0 50 CJAA Cc1ccc(N[C@H](CC(=O)C2CC2)c2ccccc2)cc1 232007 QQMKGUNREXDNNN-GOSISDBHSA-N 279.383 4.517 0 50 CJAA Cc1ccc(C(=O)CCNc2ccc(C(C)C)cc2)cc1 2522080 FVJWGQSHSZDMAP-UHFFFAOYSA-N 281.399 4.803 0 50 CJAA Cc1ccc(C(C)C)c(OCCCN2CCC[C@H](C)C2)c1 3000941 XYZHVPDNJGYOKL-KRWDZBQOSA-N 289.463 4.619 0 50 CJAA Clc1cccc(Oc2ncnc3c2oc2ccccc23)c1 3680563 DIEBIGMAPNICNW-UHFFFAOYSA-N 296.713 4.822 0 50 CJAA CCc1ccccc1NC(=O)N([C@@H](C)CC)[C@H](C)CC 16551429 MFBGFFVXNFUYHD-OKILXGFUSA-N 276.424 4.680 0 50 CJAA CCCc1ccc(O)c(-c2cc(CCC)ccc2O)c1 29227697 OYAQUBKYAKSHOA-UHFFFAOYSA-N 270.372 4.670 0 50 CJAA biogenic,in-man Cc1cccc2c[n+](-c3c(C(C)C)cccc3C(C)C)cn12 45074640 IAZDBMHWYCUELA-UHFFFAOYSA-N 293.434 4.771 0 50 CJAA C[C@@]12CC[C@@H]3[C@H](CC=C4CCCC[C@@]43C)[C@H]1CCC2=O 58506714 AFGDPPHTYUQKOF-LLLOQXOTSA-N 272.432 4.908 0 50 CJAA CC12N=NC(C)([C@H]3c4ccccc4[C@H]31)[C@H]1c3ccccc3[C@H]12 216352023 CRIQNJGNFFEAIU-MBKDBXQLSA-N 286.378 4.745 0 50 CJAA CCC1(CC)O[C@H](c2ccc(F)cc2)Nc2ccccc21 32844 FKYHVCYDAPANCA-QGZVFWFLSA-N 285.362 4.982 0 50 CJAA S=C(/C=C/c1ccccc1)Nc1ccc(Cl)cc1 336590 LDIYRRVAJPPRNX-IZZDOVSWSA-N 273.788 4.793 0 50 CJAA c1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1 1233392 QAHMKHHCOXNIHO-UHFFFAOYSA-N 282.346 4.964 0 50 CJAA CSc1cccc(NC(=O)Nc2cccc(Cl)c2)c1 397552 PMJRKFZITNWBRI-UHFFFAOYSA-N 292.791 4.706 0 50 CJAA Cc1cccc(C(C)C)c1NC(=O)/C=C/c1ccccc1 140373 USZANJQRNDPTRA-OUKQBFOZSA-N 279.383 4.770 0 50 CJAA c1cc(C2SCCS2)ccc1C1SCCS1 142097 PGBFPRKWAGYWOP-UHFFFAOYSA-N 286.512 4.644 0 50 CJAA Cc1ccc(O[C@@H](C)C(=O)c2cccc(Cl)c2)cc1C 467156 QJJZXQSTRIGMSG-ZDUSSCGKSA-N 288.774 4.607 0 50 CJAA CC(=O)Cc1ccc(CCCCc2ccc(C)cc2)cc1 3137351 YTIKUJFGDPNAQE-UHFFFAOYSA-N 280.411 4.692 0 50 CJAA CCCC[C@H](O)C(c1ccc(C)cc1)c1ccc(C)cc1 5792985 GEOXHGRNTMEAJB-IBGZPJMESA-N 282.427 4.986 0 50 CJAA Brc1ccc2oc(Cc3ccccc3)cc2c1 116636192 OIFFTBYZGCDESA-UHFFFAOYSA-N 287.156 4.786 0 50 CJAA C=C1C=C[C@]2(C)C(=C1)CC[C@@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@H]12 253502207 MYVNEGIKJOXOIB-GNVJSZRZSA-N 282.427 4.851 0 50 CJAA Cc1cc(C)nc(SCc2ccc(Cl)cc2Cl)n1 131012 GBJXGOKVCFDATF-UHFFFAOYSA-N 299.226 4.693 0 50 CJAA Cc1cc(Cl)ccc1NC(=S)NC1CCCCCC1 306454 IDXAGQHQSFDMLP-UHFFFAOYSA-N 296.867 4.658 0 50 CJAA N[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 6117444 SRPXSILJHWNFMK-ZBEGNZNMSA-N 292.209 4.919 0 50 CJAA biogenic,world OC1(c2ccc(-c3ccc4ccccc4c3)cc2)CCC1 2325869414 MKGJECDUZSRGJA-UHFFFAOYSA-N 274.363 4.878 0 50 CJAA Cc1cc(C)c2nc(C)cc(Nc3cccc(O)c3)c2c1 71990 SWNSBZANQIQZKU-UHFFFAOYSA-N 278.355 4.609 0 50 CJAA Cc1ccccc1C(=O)Nc1ccc(Cl)c(Cl)c1 211751 CAWQYFNBZPYSQX-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA Cc1ccccc1[C@H]1CC(=O)Nc2c1ccc1ccccc21 1082694 HDOLBKROSQHZDZ-GOSISDBHSA-N 287.362 4.622 0 50 CJAA O=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1 1583082 UESSERYYFWCTBU-UHFFFAOYSA-N 273.335 4.969 0 50 CJAA in-vitro C/C=C/C/C=C\CCCCCCCCOC(C)=O 13828042 ZZGJZGSVLNSDPG-FDTUMDBZSA-N 252.398 4.803 0 50 CJAA in-vitro Nc1c(-c2ccccc2)sc(=S)n1-c1ccccc1 22033064 CNKXINZFGAOICQ-UHFFFAOYSA-N 284.409 4.517 0 50 CJAA Clc1ccc(Br)cc1OCc1ccccc1 65337303 CJNSNMPZMZMQJA-UHFFFAOYSA-N 297.579 4.682 0 50 CJAA in-vitro C[C@]12CCCC[C@@H]1CC[C@@H]1[C@H]2[C@@H](O)C[C@@]2(C)CCC[C@H]12 257345748 HYJCKUZQHKRNIK-TVRUUFEMSA-N 276.464 4.780 0 50 CJAA CC[C@H](NC(=O)c1csc2c1CCCC2)c1ccccc1 372275 CZNQLFDIDDHQIC-INIZCTEOSA-N 299.439 4.508 0 50 CJAA CCCCCOc1cc(Cl)cc(OC(F)(F)F)c1 261493827 KCJPUHSBFOEZLW-UHFFFAOYSA-N 282.689 4.808 0 50 CJAA CC(C)(C)c1ccc(-c2nc3ccccc3[nH]2)cc1 477459 LQUNNCQSFFKSSK-UHFFFAOYSA-N 250.345 4.527 0 50 CJAA in-vitro CCCCOc1c(Cl)cc(CNCCC)cc1Cl 2884619 QKHAKDWVHISVDR-UHFFFAOYSA-N 290.234 4.672 0 50 CJAA CSc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1 13813276 YVKDUIAAPBKHMJ-MOPGFXCFSA-N 295.451 4.691 0 50 CJAA aggregator,in-vitro CC(C)(C)c1ccc2scc(Br)c2c1 211090419 TUVDJRXZHABERX-UHFFFAOYSA-N 269.207 4.961 0 50 CJAA Cc1ccc(SCC(=O)c2c(C)[nH]c3ccccc23)cc1 532106 KEKHFZHRQBTUCD-UHFFFAOYSA-N 295.407 4.760 0 50 CJAA Brc1cc2c3c(ccc4c3c1CCC4)CCC2 1044397 SIJTUAANVIVBQW-UHFFFAOYSA-N 287.200 4.580 0 50 CJAA CC[C@H](C)NCCCCOc1cc(C(C)C)ccc1C 2822457 GETJIHXUNUQBGG-INIZCTEOSA-N 277.452 4.666 0 50 CJAA CCO[C@@H](C)c1nc(C2CCC(F)(F)CC2)cs1 408514687 GEMOAANBEUTNGE-VIFPVBQESA-N 275.364 4.534 0 50 CJAA Cc1ccc(NC(=O)Nc2cccc(Cl)c2)c(C)c1 149937 QEAMFYSLJZNYKE-UHFFFAOYSA-N 274.751 4.601 0 50 CJAA Cc1c(Cl)cccc1NC(=S)NC1CCCCCC1 306818 HZEZUYGCJAWOCL-UHFFFAOYSA-N 296.867 4.658 0 50 CJAA CCc1ccccc1NC(=O)Nc1ccc(C)c(Cl)c1 398840 OGONPIFRQCECFS-UHFFFAOYSA-N 288.778 4.855 0 50 CJAA COc1ccc(NC(=O)Oc2ccc(C(C)(C)C)cc2)cc1 401547 HISGKKTZCKVIGA-UHFFFAOYSA-N 299.370 4.604 0 50 CJAA CCc1ccc2oc(C(=O)Nc3ccccc3F)c(C)c2c1 615663 QWDDQKWMBLLJNR-UHFFFAOYSA-N 297.329 4.695 0 50 CJAA COc1ccc(CNc2ccccc2C)c2ccccc12 4981270 OSVYWOQXVVGZBZ-UHFFFAOYSA-N 277.367 4.769 0 50 CJAA C[C@@H](c1ccccc1)n1c(=S)[nH]c2cc(Cl)ccc21 5687682 XUIQRYPEKDREKP-JTQLQIEISA-N 288.803 4.962 0 50 CJAA c1ccc(-c2nc[nH]c2-c2ccc([C@H]3CCCCO3)o2)cc1 65395668 QRHFCQMYZOGFDI-CQSZACIVSA-N 294.354 4.578 0 50 CJAA C=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 2080867552 MYVNEGIKJOXOIB-SQIBXOBRSA-N 282.427 4.851 0 50 CJAA Cc1c(Cl)cccc1NC(=O)c1cccc(Cl)c1 298820 ABZCZTWGZZRAFT-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA CSc1ccc(C(=O)c2ccc(Cl)c(Cl)c2)cc1 4254584 WFXFOBIBDCWEHF-UHFFFAOYSA-N 297.206 4.946 0 50 CJAA CC(=O)c1ccc2c(c1)C1c3ccccc3C2c2ccccc21 4416324 SWVBMNQANZQMER-UHFFFAOYSA-N 296.369 4.876 0 50 CJAA CC(C)c1occ(-c2ccc(C(F)(F)F)cc2)c1C(=O)O 725246693 SURZAAJRKZKGDW-UHFFFAOYSA-N 298.260 4.787 0 50 CJAA Cc1ccc(-c2ccnc3c(-c4ccccc4)c(C)nn23)cc1 480027 LEPDPACHNLCPQK-UHFFFAOYSA-N 299.377 4.680 0 50 CJAA COc1ccc(C(=C2C=CC=C2)c2ccc(OC)cc2)cc1 1127954 ZTPIYEQWTZQQCA-UHFFFAOYSA-N 290.362 4.632 0 50 CJAA CCc1cccc(C)c1NC(=O)c1cccc2ccccc12 1158834 DHQIEHDBLSQACE-UHFFFAOYSA-N 289.378 4.963 0 50 CJAA O=C(Oc1cccc2ccccc12)[C@H]1C[C@H]1c1ccccc1 4402183 VRUORLQBOHOEIZ-ROUUACIJSA-N 288.346 4.549 0 50 CJAA O=P1(O)[C@H](c2ccccc2)CC[C@H]1c1ccccc1 117404912 JXBQOEHGCNDFQE-HOTGVXAUSA-N 272.284 4.533 0 50 CJAA CCCC[C@@H]1CCCN1C(=O)c1cccc(-c2ccco2)c1 218815501 HKJHUDLZOVRLSK-QGZVFWFLSA-N 297.398 4.741 0 50 CJAA C[C@H]1CCCc2c1[nH]c1c(Br)ccc(F)c21 675076967 VDERNZCJFSSIRT-ZETCQYMHSA-N 282.156 4.509 0 50 CJAA O[C@]1(c2ccccc2)c2ccccc2C=C[C@@H]1c1ccccc1 4825679 FLWGRHZOTWQQBM-FGZHOGPDSA-N 298.385 4.733 0 50 CJAA CC1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 4988911 RFNZUNLDWYAMOL-UHFFFAOYSA-N 281.399 4.711 0 50 CJAA CCC[C@H](Sc1ccccc1)n1nnc2ccccc21 5310928 JWGGKWXMAVSTHA-INIZCTEOSA-N 283.400 4.522 0 50 CJAA CCCCCc1ccc(NC(=O)c2ccc(OC)cc2)cc1 5712483 UADKAWBUIQOFAM-UHFFFAOYSA-N 297.398 4.680 0 50 CJAA Cc1cc(N2CCCC[C@@H]2C)nc2cc(Cl)ccc12 16667599 ZQHLFLNEKYHYAR-LBPRGKRZSA-N 274.795 4.575 0 50 CJAA Cc1ccc(-c2cnn3c(-c4ccccc4)cc(C)nc23)cc1 22607320 OEQWQGNOEKQCKZ-UHFFFAOYSA-N 299.377 4.680 0 50 CJAA C[C@@H]1COCc2cc3c(cc21)C(C)(C)[C@H](C)C3(C)C 6031276 ONKNPOPIGWHAQC-VXGBXAGGSA-N 258.405 4.525 0 50 CJAA biogenic,in-vitro C[C@H]1CC[C@H](C)c2c1[nH]c1c(Br)cccc21 675076423 NMTNSUWCZPWQMN-IUCAKERBSA-N 278.193 4.931 0 50 CJAA C[C@]12CCC[C@@H]1[C@@H]1C(=O)C[C@H]3CCCC[C@@]3(C)[C@@H]1CC2 257346342 YNUYWCOVJOACSH-YLAZQNLRSA-N 274.448 4.988 0 50 CJAA O=C(Nc1ccccc1)c1ccc(-c2ccccc2)cc1 288218 BVPHBAOCFOVKQB-UHFFFAOYSA-N 273.335 4.606 0 50 CJAA C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CCCC[C@]43C)C1=CCC2=O 257345976 NVBXLNNOHHYUQV-CIMZGTONSA-N 272.432 4.908 0 50 CJAA CC(=O)c1cc(Cl)ccc1Oc1ccc(C)cc1 328578978 DDOUTTJLGRSIRW-UHFFFAOYSA-N 260.720 4.643 0 50 CJAA Cc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c(C)c1 588427 VRCYHSZAEKODEX-UHFFFAOYSA-N 294.181 4.863 0 50 CJAA Cc1c(-c2ccccc2)nc2c(Cl)cccc2c1C(=O)O 2549353 XPICDAJPAVHJOS-UHFFFAOYSA-N 297.741 4.562 0 50 CJAA C[C@@H]1CCC[C@H](CCOCCOc2ccccc2Cl)C1 3461110 RDKTYWSTBAEILJ-HUUCEWRRSA-N 296.838 4.952 0 50 CJAA CCc1ccc(C(=O)c2ccc(Cl)c(Cl)c2)cc1 4254429 WOUUEQJULCZANM-UHFFFAOYSA-N 279.166 4.787 0 50 CJAA CCCC[C@@H](NCc1ccccc1)c1cccs1 5310111 HAVZCXVHKKRSBZ-OAHLLOKOSA-N 259.418 4.769 0 50 CJAA Cc1cc(C)c(C)c(OCCCSC(C)C)c1 5534778 JKLORFWTVNCATG-UHFFFAOYSA-N 252.423 4.522 0 50 CJAA CC/C=C/C=C\CCCCCCCCOC(C)=O 31333933 RFEQLTBBKNKGGJ-DEQVHDEQSA-N 252.398 4.803 0 50 CJAA in-vitro Cc1ccc(-c2csc(Nc3cccc(O)c3)n2)cc1C 440813 CTKNAWCAFXXDAI-UHFFFAOYSA-N 296.395 4.876 0 50 CJAA C[C@@H](NCc1ccc(-c2ccc(F)cc2)o1)c1ccccc1 4842556 QUDXPEROGCXLJJ-CQSZACIVSA-N 295.357 4.937 0 50 CJAA Cc1ccccc1C(=N)[C@H](c1ccccc1)c1ccccn1 44124596 UBBLYCNVUPPHKO-LJQANCHMSA-N 286.378 4.590 0 50 CJAA Cc1cccc(NC(=O)Nc2cccc(Cl)c2)c1C 399287 AXMNNJCQUQVFEY-UHFFFAOYSA-N 274.751 4.601 0 50 CJAA O=C(Nc1ccccc1)O[C@H](c1ccccc1)C(F)(F)F 532651 KXLYRPXGMALCIH-CYBMUJFWSA-N 295.260 4.539 0 50 CJAA Cc1cc(C)nc(Oc2ccc(-c3ccccc3)cc2)n1 950323 MRQITBCMMBIIDV-UHFFFAOYSA-N 276.339 4.553 0 50 CJAA CCCSc1ccc2nc(-c3ccccc3)cn2c1 1888150 JPRORRZTDQHWFS-UHFFFAOYSA-N 268.385 4.503 0 50 CJAA c1ccc(-c2ccc(Cc3nc4ccccc4[nH]3)cc2)cc1 39246680 MZOYCNRIPAARRB-UHFFFAOYSA-N 284.362 4.821 0 50 CJAA CCC(CC)n1ncc(N[C@H]2CCCC23CCC3)c1C 2325830026 YNESLYAMGDUCOZ-INIZCTEOSA-N 275.440 4.687 0 50 CJAA Cc1c(Cl)cccc1NC(=O)c1ccccc1Cl 335603 DJCLSNGCSMVSQA-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA O=C(Nc1ccc(Cl)cc1Cl)OC1CCCCC1 396192 PCNRJCORNDEUEL-UHFFFAOYSA-N 288.174 4.875 0 50 CJAA CC(C)N(C(=O)Nc1cc(Cl)cc(Cl)c1)C(C)C 398017 TYLKZXMAETXBAV-UHFFFAOYSA-N 289.206 4.644 0 50 CJAA Cc1sc(-c2ccccc2)nc1-c1ccccc1 2379203 WLVBVFQWNJRVMR-UHFFFAOYSA-N 251.354 4.786 0 50 CJAA CCCCCCNC(=O)c1ccc(-c2ccccc2)cc1 2937731 ZRWMKHJNDKIYKY-UHFFFAOYSA-N 281.399 4.664 0 50 CJAA Cc1cccc(C)c1OCCCCCN1CCC(C)CC1 2956447 SKVBXBLXXZMFJG-UHFFFAOYSA-N 289.463 4.584 0 50 CJAA CCc1cccc(NC(=S)Nc2ccccc2CC)c1 7353021 SEZGXGVUJSLQLU-UHFFFAOYSA-N 284.428 4.620 0 50 CJAA Cc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1 17208024 ZFGIEKKMOCOHMD-UHFFFAOYSA-N 295.411 4.622 0 50 CJAA c1ccc(-c2[nH]c3ccccc3c2-c2cccnc2)cc1 96027864 WLXDOJVMPZWEAI-UHFFFAOYSA-N 270.335 4.897 0 50 CJAA Clc1cc2c(cc1Cl)[C@H]1[C@H]3[C@H]2c2ccccc2[C@@H]13 253488612 BFFUYBXAXNGKRS-JONQDZQNSA-N 273.162 4.950 0 50 CJAA CC[C@H](C)c1ccccc1NC(=O)c1ccccc1F 569037 PSJCZCJACSQPQF-LBPRGKRZSA-N 271.335 4.592 0 50 CJAA CC(C)N(C(=O)c1ccc(-c2ccccc2)cc1)C(C)C 1230343 QCFPSZYGEQASSJ-UHFFFAOYSA-N 281.399 4.613 0 50 CJAA CCCN(CCC)c1ccc2c(c1)Cc1ccccc1-2 1724415 MEVTZSLLIPCOFE-UHFFFAOYSA-N 265.400 4.884 0 50 CJAA CC1CCN(CCCCOc2ccc3ccccc3c2)CC1 2957395 ADCVNKHFYAXLDA-UHFFFAOYSA-N 297.442 4.731 0 50 CJAA Clc1ccc(-c2cccn2-c2ccccc2)cc1 5800277 UKKCUJCINCNVDM-UHFFFAOYSA-N 253.732 4.798 0 50 CJAA CC(C)P(Cc1cccc(-c2ccccn2)n1)C(C)C 98043387 FZVNWGPGXZNBOR-UHFFFAOYSA-N 286.359 4.942 0 50 CJAA CC(C)c1ccc(NC(=O)CSCc2ccccc2)cc1 379874 ZESLGFHUSGHLOV-UHFFFAOYSA-N 299.439 4.682 0 50 CJAA Cc1cccc(Cl)c1NC(=O)O[C@H]1CCC[C@@H](C)C1 400374 COKPCXBTSAHDCD-PWSUYJOCSA-N 281.783 4.776 0 50 CJAA CC(C)c1ccc(CSc2nc3ccccc3[nH]2)cc1 462736 COUYOKXSCVWOFQ-UHFFFAOYSA-N 282.412 4.979 0 50 CJAA CCOC1=C(C)[C@@H](c2ccccc2)Oc2ccccc21 2464233 JEAUVIISCKLPKN-KRWDZBQOSA-N 266.340 4.588 0 50 CJAA CCc1cccc(NC(=O)c2cccc(Cl)c2Cl)c1 3473259 LGBBUXYVSYADDT-UHFFFAOYSA-N 294.181 4.808 0 50 CJAA Cc1nc2cc(-c3ccc(O)c(Cl)c3)ccc2s1 1857735620 HVXRXCZGRSAZBY-UHFFFAOYSA-N 275.760 4.631 0 50 CJAA Fc1cccc(Cl)c1CSc1nc2ccccc2[nH]1 96702 DGYWDSRSPLSOPJ-UHFFFAOYSA-N 292.766 4.648 0 50 CJAA CSc1ccc(OC(=O)Nc2ccc(Cl)cc2)cc1 99891 ZQZHQMKMAVVYNE-UHFFFAOYSA-N 293.775 4.673 0 50 CJAA CC[C@@H]1CCCCN1C(=S)Nc1ccccc1C(C)C 119222 NQEMGUSBFHXALS-CQSZACIVSA-N 290.476 4.771 0 50 CJAA Cc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1 125863 DTLCYKPGENHRDI-UHFFFAOYSA-N 296.395 4.671 0 50 CJAA COc1ccc(-c2cc3ccc(OC)cc3s2)cc1 385624 HRWAGCVMOGWQJF-UHFFFAOYSA-N 270.353 4.586 0 50 CJAA in-vitro O=Cc1ccccc1-c1ccc(OCc2ccccc2)cc1 16946844 GZNCDZJRNRRUAW-UHFFFAOYSA-N 288.346 4.745 0 50 CJAA in-vitro C[C@]12CCCC=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12 253596316 PTPHNYFLJRHMHK-VEAXJEOVSA-N 274.448 4.700 0 50 CJAA Oc1ncc(-c2cc(F)cc(Cl)c2)c2cc(F)ccc12 2325821345 HFAPURARPDUFCJ-UHFFFAOYSA-N 291.684 4.539 0 50 CJAA Cc1ccc(Oc2ccc(NC(=O)c3ccco3)cc2)cc1 354335 QYHRJRXWWACCON-UHFFFAOYSA-N 293.322 4.633 0 50 CJAA CCCCc1ccc(NC(=O)c2ccc(C)cc2)cc1 1909378 KFTCAXWXUHTNFU-UHFFFAOYSA-N 267.372 4.590 0 50 CJAA C[C@@H]1CC[C@H]2[C@H](C1)c1sc(=S)[nH]c1SC2(C)C 238901126 LCSMFNSLUAOMEL-VGMNWLOBSA-N 285.503 5.210 0 50 CJAA Cc1c(N)ccc(C23CC4CC(CC(C4)C2)C3)c1Cl 585655917 SPEKDCOIGVPMEK-UHFFFAOYSA-N 275.823 4.698 0 50 CJAA COc1ccccc1Nc1c(Cl)c(C)nc(C)c1Cl 392043 IIHWJOPXEPPENR-UHFFFAOYSA-N 297.185 4.757 0 50 CJAA CC(C)N(C(=O)Nc1cc(Cl)ccc1Cl)C(C)C 396272 NXYNYVWBHPGTHT-UHFFFAOYSA-N 289.206 4.644 0 50 CJAA Cc1cccc(Cl)c1NC(=O)N(CC(C)C)CC(C)C 396823 MGPWJSDAEXZIDN-UHFFFAOYSA-N 296.842 4.794 0 50 CJAA CC(C)(C)NCCCCOc1c(Cl)cccc1Cl 2903047 ZKVJXPKNMJXSGG-UHFFFAOYSA-N 290.234 4.541 0 50 CJAA FC(F)(F)c1ccc(-c2nc3ccccc3s2)cc1 72136224 DOKWHKZKJQGXGV-UHFFFAOYSA-N 279.286 4.982 0 50 CJAA O=Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1F 82046470 MIZDCJVWRWQQIU-UHFFFAOYSA-N 269.102 4.612 0 50 CJAA in-vitro CC(=O)c1ccc(Oc2ccc(C(C)C)c(C)c2)nc1 212866726 QNTDIMJFWBHHAG-UHFFFAOYSA-N 269.344 4.508 0 50 CJAA CC(C)(C)c1ccc(-c2ncnc3sccc23)cc1 1239605869 NDEPETGGHLTFEC-UHFFFAOYSA-N 268.385 4.656 0 50 CJAA Clc1ccccc1Nc1nccc2ccccc12 406567 VRFAJSRGFPNNBM-UHFFFAOYSA-N 254.720 4.632 0 50 CJAA CCC[C@@H](C)C(=O)Nc1ccc(OCc2ccccc2)cc1 456667 ZDOJOAMBQYWBSE-OAHLLOKOSA-N 297.398 4.640 0 50 CJAA CC(C)(C)c1ccc(C(=O)N2CCCc3ccccc32)cc1 1009389 MVVRFBMVBOGXMY-UHFFFAOYSA-N 293.410 4.577 0 50 CJAA CCC(CC)C(=O)N(Cc1ccccc1)Cc1ccccc1 4902363 RJWBKWUFHZATAU-UHFFFAOYSA-N 295.426 4.652 0 50 CJAA C=CC(=O)O[C@@H]1CCC[C@H]([C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C1 245189348 ZFPQUNUXAJOJHO-YAFCLFEMSA-N 290.447 4.737 0 50 CJAA CCC1(CC)CCN(C(=O)c2cccc(C3CC3)c2)CC1 622523625 PRDRKLDABWTCLK-UHFFFAOYSA-N 285.431 4.606 0 50 CJAA O=C(O)c1cc(-c2cccc3ccccc23)nc2ccccc12 35816 BALYMJPYABUHGF-UHFFFAOYSA-N 299.329 4.753 0 50 CJAA C[C@H]1C=CCC(C)(C)[C@@H]1C(=O)C[C@@H](C)Nc1ccccc1 52995 DIZQNYFBYQDRTA-DAYGRLMNSA-N 285.431 4.685 0 50 CJAA Cc1cc(C)c(NC(=O)C[C@@H](C)c2ccccc2)c(C)c1 275274 GGPQVZOAVUDZCO-CQSZACIVSA-N 281.399 4.744 0 50 CJAA O=C(Nc1ccccc1)c1ccc(-c2ccccc2Cl)o1 1189374 LEPJYIMGRAIRJN-UHFFFAOYSA-N 297.741 4.852 0 50 CJAA Cc1ccc(OCCCCCOc2ccc(C)cc2)cc1 3106099 QNDHYXASPWBHTL-UHFFFAOYSA-N 284.399 4.932 0 50 CJAA Fc1cc2c(cc1F)Sc1cc(F)c(F)cc1S2 118624516 HQZXWPYBTPTQFT-UHFFFAOYSA-N 288.290 4.859 0 50 CJAA Cc1ccc(NC(=O)[C@@H](C)SCc2ccccc2)c(C)c1 379715 MBLXKRGWUAVDAI-OAHLLOKOSA-N 299.439 4.564 0 50 CJAA S=C(Nc1ccccc1)Nc1ccc2ccccc2c1 400439 IPJJRJZXOAMHLE-UHFFFAOYSA-N 278.380 4.649 0 50 CJAA Cc1cccc(Oc2ccc(NC(=O)c3ccco3)cc2)c1 455679 HHVZZISFTYTTMR-UHFFFAOYSA-N 293.322 4.633 0 50 CJAA C/C(=C\c1ccccc1)C(=O)Nc1ccc(C)c(Cl)c1 465728 NMQWHCQKQXPACG-JLHYYAGUSA-N 285.774 4.690 0 50 CJAA O=C(c1ccccc1)N(Cc1ccccc1)c1ccccc1 2160321 QXFPKUXYJBPTCA-UHFFFAOYSA-N 287.362 4.534 0 50 CJAA CCC[C@@H](OC)n1c2ccccc2c2ccccc21 2111536 LAOKWWGTXXWFAR-QGZVFWFLSA-N 253.345 4.740 0 50 CJAA biogenic Cc1ccccc1OCCCCCCc1c(C)n[nH]c1C 2494075 WJUZGGNTUKNBEJ-UHFFFAOYSA-N 286.419 4.517 0 50 CJAA C[C@@]1(Br)CC1(c1ccccc1)c1ccccc1 3131022 WMHVQACRCWPACS-OAHLLOKOSA-N 287.200 4.530 0 50 CJAA CC[C@@H](C)c1ccc(NC(=O)N2CCCC[C@H]2C)cc1 6725576 ZQGZNYYRVGGBKL-ZIAGYGMSSA-N 274.408 4.606 0 50 CJAA CC1=C(CC[C@]2(C)OCC[C@H](C)O2)C(C)(C)CCC1 22229010 ZHGLUVRRFVQCDM-WMLDXEAASA-N 266.425 4.835 0 50 CJAA CC1(C)CCCc2c1[nH]c1c(Br)cccc21 86851152 QLCWUNPAEPTYHO-UHFFFAOYSA-N 278.193 4.544 0 50 CJAA C[C@H]1CC[C@@](C(=O)c2ccccc2)([Si](C)(C)C)C1 169832180 FAEXLINTDWWHPV-XJKSGUPXSA-N 260.453 4.768 0 50 CJAA CCC(=O)c1ccc2c(c1)c1cc(C(=O)CC)ccc1n2C 439255 SPLXLCCNZPBCGZ-UHFFFAOYSA-N 293.366 4.517 0 50 CJAA Cc1cc(C)cc([C@H](C)Cc2nc3ccccc3[nH]2)c1 440357 OBWFSSXFDQQDMN-CQSZACIVSA-N 264.372 4.526 0 50 CJAA CCOc1ccc(CNc2ccc3ccccc3c2)cc1 454441 XZWURNDYTHOGES-UHFFFAOYSA-N 277.367 4.851 0 50 CJAA CCCCc1ccc(NC(=O)C2CCCCC2)cc1 1807389 KGVIOZCZYZWKGY-UHFFFAOYSA-N 259.393 4.548 0 50 CJAA CCN(CC)CCCCCOc1ccc2ccccc2c1 2885568 JFYSEJRHWZWEQN-UHFFFAOYSA-N 285.431 4.731 0 50 CJAA CC(C)c1ccc(C(=O)c2cccc(Cl)c2)cc1 4242579 LLFNHKJZEPGSOD-UHFFFAOYSA-N 258.748 4.694 0 50 CJAA CCCCC[C@@H](O)/C=C/C=C\CCCCCCCC(=O)O 4556502 HNICUWMFWZBIFP-PIHGWCCBSA-N 296.451 4.855 0 50 CJAA in-vivo COc1ccc(CC[C@H](C)Nc2ccc(Cl)cc2)cc1 12383442 YBTGXQJNAYMQGN-ZDUSSCGKSA-N 289.806 4.782 0 50 CJAA CCCCCC[C@@](C)(Sc1ccccc1)C(=O)OC 45074609 YWJXRWOXPNAUGV-MRXNPFEDSA-N 280.433 4.681 0 50 CJAA Fc1ccc(/C=C/CNc2cccc3ccncc23)c(F)c1 1650729502 QAUPLGBQNVJQQY-DUXPYHPUSA-N 296.320 4.638 0 50 CJAA CN1c2ccccc2-c2c(ssc2=S)C1(C)C 2835994 AXVHGJGCDWMJRF-UHFFFAOYSA-N 279.455 4.891 0 50 CJAA CCOc1ccc2nc(Cl)c(-c3ccccc3)cc2c1 32099729 QLVUVUHDGNAFHH-UHFFFAOYSA-N 283.758 4.954 0 50 CJAA in-vitro Cc1ccc(C)c(NC(=S)c2nc3ccccc3s2)c1 315526 GDMIAWUYHCVBAV-UHFFFAOYSA-N 298.436 4.701 0 50 CJAA aggregator CCCCC/C=C\C=C\[C@@H](O)CCCCCCCC(=O)O 4655401 NPDSHTNEKLQQIJ-UINYOVNOSA-N 296.451 4.855 0 50 CJAA endogenous,in-man CCCc1ccc(N[C@@H](C)c2ccnc(Cl)c2)cc1 776803621 OMVHNVARBABOPB-LBPRGKRZSA-N 274.795 4.861 0 50 CJAA O=C(Nc1ccc(Cl)cc1)/C(Cl)=C/c1ccccc1 54700 IXBYRWWKJMLRIP-UVTDQMKNSA-N 292.165 4.558 0 50 CJAA CC(=O)N(c1ccc(Cl)cc1)c1c[nH]c2ccccc12 318881 CPZQDNHYJMCZHI-UHFFFAOYSA-N 284.746 4.506 0 50 CJAA Cc1cc(C)cc(NC(=O)CCC2CCCCC2)c1 312271 USZHITRNWUVQTF-UHFFFAOYSA-N 259.393 4.602 0 50 CJAA O=C(O)c1ccccc1N(c1ccccc1)c1ccccc1 345709 ZEGFMCQPAMLDCS-UHFFFAOYSA-N 289.334 4.855 0 50 CJAA COc1cc(-c2nc3ccccc3s2)ccc1OC(C)C 373816 JMXCJLQMLYQQOD-UHFFFAOYSA-N 299.395 4.759 0 50 CJAA CC(C)N(C(=O)Nc1cccc(Cl)c1Cl)C(C)C 396276 CQIMDANGXZITBZ-UHFFFAOYSA-N 289.206 4.644 0 50 CJAA CC(C)=CCC/C(C)=C/Cc1cc2ccc(=O)oc2cc1O 1531449 INBMTJJPUABOQJ-VGOFMYFVSA-N 298.382 4.734 0 50 CJAA biogenic,in-vitro CCC[C@@H](C)NC(=O)/C(=C/c1ccccc1)c1ccccc1 2729291 WCEUKBCYYLIZFO-ORMOWBNMSA-N 293.410 4.532 0 50 CJAA Cc1cccc(NC(=O)Nc2ccc(Cl)cc2C)c1 4867694 NJPUXBTZSKCMCH-UHFFFAOYSA-N 274.751 4.601 0 50 CJAA COc1ccc(Nc2cc(C)nc3c(C)cccc23)cc1 6256876 WFHRDMKXEBIHLO-UHFFFAOYSA-N 278.355 4.604 0 50 CJAA CC1=C(CC[C@]2(C)OCC[C@@H](C)O2)C(C)(C)CCC1 22229006 ZHGLUVRRFVQCDM-RHSMWYFYSA-N 266.425 4.835 0 50 CJAA CC1(C)[C@@H]2N=NC(c3ccccc3)(c3ccccc3)[C@@]21C 23549832 VDZFSXNLXBCBBE-WMZOPIPTSA-N 276.383 4.811 0 50 CJAA O=C(O)c1cc(-c2cccc3ccccc23)ccc1Cl 65331654 GPUXFANAURCFNN-UHFFFAOYSA-N 282.726 4.858 0 50 CJAA CCCCOc1ccc(Br)c(Cl)c1Cl 261493958 MRJMBYCTTZTINM-UHFFFAOYSA-N 298.007 4.935 0 50 CJAA FC(F)Oc1cc(Cl)c(C(F)F)c(Cl)c1 263623719 JZZRCJCTPRUBSF-UHFFFAOYSA-N 263.017 4.532 0 50 CJAA CC(C)N(C(C)C)P(OC(C)(C)C)OC(C)(C)C 388503 YGFLCNPXEPDANQ-UHFFFAOYSA-N 277.389 4.962 0 50 CJAA in-vitro Cc1ccc(N[C@@H]2C[C@@H](C)Nc3cc(C)ccc32)cc1 499580 YDFKIUGLLHVTSO-RDTXWAMCSA-N 266.388 4.661 0 50 CJAA Cc1ccc2ccc3nc(-c4ccc(Cl)cc4)cn3c2n1 5728662 WGYYZWTZLQRVFC-UHFFFAOYSA-N 293.757 4.511 0 50 CJAA Fc1cc(Cl)c(SC(F)(F)F)cc1Cl 263624272 OXCUXVFJPNADLH-UHFFFAOYSA-N 265.058 4.744 0 50 CJAA C[C@@H]1CC(=O)c2cc(-c3cc(F)cc4ccoc34)ccc21 1875339054 UWNNBSIYTYKLFN-SNVBAGLBSA-N 280.298 4.929 0 50 CJAA O=C(Nc1ccc(F)cc1)Nc1cccc2ccccc12 287661 XNJFXFBAUZRCJP-UHFFFAOYSA-N 280.302 4.623 0 50 CJAA CCCCC[C@H](C)NC(=O)c1cccc2ccccc12 5503100 XNYLTAZNHLYROQ-AWEZNQCLSA-N 269.388 4.538 0 50 CJAA Clc1ccc(OCc2ccccc2)c(Br)c1 35787130 MUPMHWOWVDUINO-UHFFFAOYSA-N 297.579 4.682 0 50 CJAA COc1ccc(C2(c3ccccc3OC)CCCC2)cc1 438195 ZLBNLWLBISYXIL-UHFFFAOYSA-N 282.383 4.564 0 50 CJAA Cc1cc(C(=O)N2CCCC[C@H]2C)sc1-c1ccccc1 16602849 URBATHNAUKESAZ-CQSZACIVSA-N 299.439 4.738 0 50 CJAA CCC[C@@H](O)c1ccc(-c2cc(F)cc3cccnc23)cc1 1506424119 HKQMZZWFXLYBTB-GOSISDBHSA-N 295.357 4.874 0 50 CJAA Cc1nc2cc(Oc3cccc4cc[nH]c34)ccc2s1 1800413396 FSUMLKLIESIBSB-UHFFFAOYSA-N 280.352 4.878 0 50 CJAA Cc1cccc(C)c1NC(=O)c1cccc2ccccc12 245354 QIEGSEAXIZXCHH-UHFFFAOYSA-N 275.351 4.709 0 50 CJAA CCc1cccc(C)c1NC(=O)c1oc2ccccc2c1C 1056168 NCLXSSRKLIOPTJ-UHFFFAOYSA-N 293.366 4.864 0 50 CJAA Cc1c(C(=O)Oc2ccccc2Cl)oc2ccccc12 2886112 XVANSISJOUJPME-UHFFFAOYSA-N 286.714 4.614 0 50 CJAA CC(C)COP(=O)(OCC(C)C)Oc1ccccc1 5481759 TZOHKIXYILEQDW-UHFFFAOYSA-N 286.308 4.519 0 50 CJAA O=C(O)c1cccc(C(c2ccccc2)c2ccccc2)c1 71772881 CJFXUOBKKHOEIM-UHFFFAOYSA-N 288.346 4.565 0 50 CJAA FC(F)Oc1c(Cl)cc(C(F)F)cc1Cl 263624634 SDCYBEXYUKFUPM-UHFFFAOYSA-N 263.017 4.532 0 50 CJAA CC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1Cl 41146 BDTJIVUVQRVLLJ-UHFFFAOYSA-N 281.138 4.988 0 50 CJAA in-vitro Cc1ccc(NC(=O)Nc2ccccc2Cl)c(C)c1 395261 UZEJGNHLLYAYGU-UHFFFAOYSA-N 274.751 4.601 0 50 CJAA O=C1CCCC[C@H]1[C@@H](Nc1ccccc1)c1ccccc1 547826 ITYLIHBJQIGSFJ-MJGOQNOKSA-N 279.383 4.599 0 50 CJAA O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccco1 1187832 BFJPIIRGTXKCLK-UHFFFAOYSA-N 297.741 4.852 0 50 CJAA CCCSc1ncnc2sc(-c3ccccc3)cc12 1911852 IBHBTFOJDHKSKA-UHFFFAOYSA-N 286.425 4.860 0 50 CJAA Cc1ccc(F)c(NC(=O)c2cccc3ccccc23)c1 6742722 ZGBLFFVJXNIRFF-UHFFFAOYSA-N 279.314 4.540 0 50 CJAA CCc1ccccc1NC(=O)[C@H](C)Sc1ccc(C)cc1 8011231 MCDUQUVWUQIEEV-AWEZNQCLSA-N 299.439 4.677 0 50 CJAA O=C1C[C@@H](c2ccc(F)cc2)Nc2ccc3ccccc3c21 276264 ARBZJJDSSSWMMV-KRWDZBQOSA-N 291.325 4.719 0 50 CJAA O=C(Nc1cccc(Cl)c1)c1cccc(C(F)(F)F)c1 385241 CGDSIFCHWCLKDE-UHFFFAOYSA-N 299.679 4.611 0 50 CJAA CC(=O)c1ccc(OCc2c(Cl)cccc2Cl)cc1 618261 XEMCWQMZRBMQBN-UHFFFAOYSA-N 295.165 4.775 0 50 CJAA O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccccc1 1233232 MEZOSXXWXWNPDU-UHFFFAOYSA-N 285.346 4.510 0 50 CJAA CC1(C)[C@@H]2N=NC(c3ccccc3)(c3ccccc3)[C@]21C 100434544 VDZFSXNLXBCBBE-FUHWJXTLSA-N 276.383 4.811 0 50 CJAA CC(C)(C)c1cccc(-c2ccc(OCC3CC3)cc2)n1 1875327190 TXRPGNQIWNVEAT-UHFFFAOYSA-N 281.399 4.835 0 50 CJAA O=Cc1ccc2c(c1)c1ccccc1n2Cc1ccccc1 3151008 GSNXZYWQXATWRX-UHFFFAOYSA-N 285.346 4.655 0 50 CJAA in-vitro CCCCCC(=O)Oc1ccc(-c2ccccc2)cc1 6667630 QBANHXJWQQPTOJ-UHFFFAOYSA-N 268.356 4.839 0 50 CJAA CC(C)(C)CC(C)(C)c1ccc(O)c(Br)c1 11949697 CZNHJPFJMLYYCU-UHFFFAOYSA-N 285.225 4.869 0 50 CJAA in-vitro CC(C)c1ccc2c(c1)CC[C@@H]1[C@@H]2CCC[C@]1(C)C(=O)O 22023356 RRVBBFUUFJASCL-LMMKCTJWSA-N 286.415 4.731 0 50 CJAA Cc1ccc(-c2coc3cc4oc(=O)cc(C)c4cc23)cc1 78586 VVUZVYCFVXFIDS-UHFFFAOYSA-N 290.318 4.823 0 50 CJAA biogenic O=C1C[C@@H](c2ccccc2)S[C@H](c2ccccc2)C1 237893 PPJHHCQGZVIWAR-IRXDYDNUSA-N 268.381 4.565 0 50 CJAA in-vitro CSc1ccc(Cc2ccc(SC)cc2)cc1 360783 GGWCDZIQHFUTIZ-UHFFFAOYSA-N 260.427 4.721 0 50 CJAA CCc1cccc(C)c1NC(=O)[C@@H](C)Sc1ccccc1 470070 LBLRMKPYPGPMAH-CQSZACIVSA-N 299.439 4.677 0 50 CJAA c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1 997179 LCFXRSKBJWQHON-UHFFFAOYSA-N 284.362 4.752 0 50 CJAA in-vitro Cc1ccccc1C(=O)Nc1ccccc1-c1ccccc1 1558572 SSWNJXZKFXQOKV-UHFFFAOYSA-N 287.362 4.914 0 50 CJAA CCCCCOc1ccc(CN(CC)CC)cc1Cl 3156181 PIAXHJLCVSOSAX-UHFFFAOYSA-N 283.843 4.751 0 50 CJAA Cc1ccc(C)c2c1CC[C@@]13CC=CC[C@]21CSC3 39278683 DVDSPCUAGCVCFU-MSOLQXFVSA-N 270.441 4.571 0 50 CJAA C[C@@](O)(C1CCCCC1)[C@@H](c1ccccc1)c1ccccn1 71771387 ZICGYUHQFGBSNU-VQTJNVASSA-N 295.426 4.545 0 50 CJAA COc1ccc(-c2ccccc2)cc1N[C@@H]1C[C@H]2CC[C@H]1C2 103407378 QTISTPZQDYNQGV-JCGIZDLHSA-N 293.410 4.963 0 50 CJAA CC1=CC[C@H]([C@@H]2OC[C@H]3[C@@H](C)C=C(C)[C@H]2[C@H]3C)CC1 248117395 VTXVEGAHFHYVAS-QGRPBXLDSA-N 260.421 4.596 0 50 CJAA Cc1ccc(Cl)cc1NC(=O)c1ccc(Cl)cc1 335674 IXJXJUIAYRCMDU-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA CCc1cccc(CC)c1NC(=O)[C@H]1C[C@H]1c1ccccc1 1115300 HUPVUUMMENQYNW-ROUUACIJSA-N 293.410 4.554 0 50 CJAA CSc1ccc(-c2nc3ccccc3s2)cc1 199409291 UGPIYNNXFIUSQU-UHFFFAOYSA-N 257.383 4.685 0 50 CJAA CCOc1ccc(C(=O)Nc2ccc([C@@H](C)CC)cc2)cc1 123276 USOVXGPBPQHZKP-AWEZNQCLSA-N 297.398 4.851 0 50 CJAA Oc1ccc(-c2ccc(OCc3ccccc3)cc2)c(F)c1 65341215 MGXSUZPIPHJTCG-UHFFFAOYSA-N 294.325 4.777 0 50 CJAA in-vitro Cc1ccc(C)c(OCCOCc2ccc(Cl)cc2)c1 170604753 LQJDQXOWQWEKKG-UHFFFAOYSA-N 290.790 4.552 0 50 CJAA FC1(F)CCC[C@H](CN2CCC[C@H]2c2cccs2)C1 252550000 RYWSXYRQEOLIOV-STQMWFEESA-N 285.403 4.711 0 50 CJAA Cc1ccc(-c2cc3nc(-c4ccccc4)cc(C)n3n2)cc1 80005 LVYOPOANWXTQDV-UHFFFAOYSA-N 299.377 4.680 0 50 CJAA Clc1ccc(Nc2nc(-c3cccnc3)cs2)cc1 88577 NIAIVBAAYUUBHG-UHFFFAOYSA-N 287.775 4.602 0 50 CJAA CC(C)c1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1 475820 PHDAUIQSHRTYNV-UHFFFAOYSA-N 291.753 4.855 0 50 CJAA CC(C)n1c(NCc2ccc(Cl)cc2)nc2ccccc21 616842 PJKATKDKWFZRMM-UHFFFAOYSA-N 299.805 4.883 0 50 CJAA Cc1ccc(NC(=O)C[C@@H](C)Cc2cc(C)cc(C)c2)cc1 1009496 JHRAMFFQARKSTH-KRWDZBQOSA-N 295.426 4.819 0 50 CJAA O=C(c1ccccc1)[C@@H](Nc1ccccc1)c1ccccc1 1663990 SPWKVDHPFJFAAJ-IBGZPJMESA-N 287.362 4.723 0 50 CJAA C[C@H]1CCCN(Cc2cccc(Oc3ccccc3)c2)C1 4989028 VAWKTHGPQLDLLH-INIZCTEOSA-N 281.399 4.711 0 50 CJAA CCCCc1ccc(NC(=O)c2c(F)cccc2F)cc1 13326452 RVBKGGYROTZKGI-UHFFFAOYSA-N 289.325 4.560 0 50 CJAA CCN(CC)CC/C(=C/c1ccccc1)c1ccccc1 71772899 BSGUEYGCKLBYKQ-JZJYNLBNSA-N 279.427 4.959 0 50 CJAA O=Cc1ccc(-c2ccc(-c3ccc(C=O)cc3)cc2)cc1 116811203 YGHMZQVOFVDADV-UHFFFAOYSA-N 286.330 4.646 0 50 CJAA O=C(c1ccc(F)cc1)[C@H]1C[C@@H]1c1c(F)cccc1Cl 5670426 KCEDZFPKAQTTQM-RYUDHWBXSA-N 292.712 4.605 0 50 CJAA CCCCCC(=O)N(c1ccccc1)c1ccccc1 15777631 BFBLZQASNILGHJ-UHFFFAOYSA-N 267.372 4.932 0 50 CJAA Cc1ccc(Cl)c(Nc2c(C#N)cnc3ccccc23)c1 232244985 CUFUNEVFBRCTFI-UHFFFAOYSA-N 293.757 4.812 0 50 CJAA Cc1ccc(N(C)c2c(O)ccc3ccccc23)cc1 410026 YNAZCLDQBNIPHY-UHFFFAOYSA-N 263.340 4.622 0 50 CJAA CCc1ccccc1NC(=O)c1ccccc1C(F)(F)F 443802 XWZFTVCSJGCMNA-UHFFFAOYSA-N 293.288 4.520 0 50 CJAA N[C@H](c1ccccc1)C(c1ccccc1)c1ccccc1 2506624 NDCGGZYGIWLSAT-HXUWFJFHSA-N 273.379 4.519 0 50 CJAA CCCCN(CC)C(=O)c1ccccc1Oc1ccccc1 2735098 VGPGEYGHEHDZNN-UHFFFAOYSA-N 297.398 4.741 0 50 CJAA CCCCSc1ccc2c(c1)Oc1ccccc1NC2=O 4721901 DJKZQEWECBHQOC-UHFFFAOYSA-N 299.395 4.937 0 50 CJAA CSc1ccccc1NC(=O)Nc1ccccc1Cl 6729925 ODWNQLAGNJYMCV-UHFFFAOYSA-N 292.791 4.706 0 50 CJAA Clc1ccc(Cl)c(SCCc2ccncc2)c1 190413 SCGFVLAOFBKTEC-UHFFFAOYSA-N 284.211 4.723 0 50 CJAA CC[C@H](C)c1ccccc1OCCCNC1CCCC1 2845014 AWILWAIEQYZUEQ-HNNXBMFYSA-N 275.436 4.501 0 50 CJAA Cc1cccc(Nc2nc(-c3ccc(O)cc3)cs2)c1 2860436 QQCUXPWJKCHLRO-UHFFFAOYSA-N 282.368 4.568 0 50 CJAA CC[C@@](C)(OC(C)=O)C(c1ccccc1)c1ccccc1 3132829 AFJRMKNJRRCJQV-LJQANCHMSA-N 282.383 4.550 0 50 CJAA CC[C@@H](C)Oc1cccc(NC(=O)Nc2ccccc2)c1 9269948 WCGCHZKCGCOCKJ-CYBMUJFWSA-N 284.359 4.508 0 50 CJAA O=C(NCCC1=CCCCC1)Nc1cccc2ccccc12 2772451 MXMJEBZTMMDRJD-UHFFFAOYSA-N 294.398 4.852 0 50 CJAA COc1ccc(OCC[C@@H](C)CCCC(C)C)cc1 5019623 TVTKIXDRBOYDJT-HNNXBMFYSA-N 264.409 4.927 0 50 CJAA FC(F)(F)c1cc(-n2cccc2)cc(C(F)(F)F)c1 138053 BKSCRBOUGNMEKQ-UHFFFAOYSA-N 279.183 4.515 0 50 CJAA in-vitro c1ccc2c(c1)C[C@@H](N1CCCCC1)c1ccccc1N2 256650 RCQZFXYRZXWFII-LJQANCHMSA-N 278.399 4.513 0 50 CJAA COc1cccc2c(Nc3ccccc3C)cc(C)nc12 318005 LYANQLBZUJALFT-UHFFFAOYSA-N 278.355 4.604 0 50 CJAA CCc1cc(C)cc(OC(=O)Nc2ccc(Cl)cc2)c1 399200 PEQOYUMTAOAFGL-UHFFFAOYSA-N 289.762 4.822 0 50 CJAA Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)O 442698 ZYTMJUPLERGXJB-UHFFFAOYSA-N 297.741 4.562 0 50 CJAA Cc1coc2cc3oc(=O)c(-c4ccccc4)cc3cc12 1062380 GEUIPSFPTBBDMM-UHFFFAOYSA-N 276.291 4.515 0 50 CJAA biogenic C=Cn1c(C(=O)C(F)(F)F)cc(CCCCCC)c1C 2865244 IJFQGHAKLWRFRU-UHFFFAOYSA-N 287.325 4.765 0 50 CJAA O=C(c1ccc(F)cc1)[C@@H]1C[C@@H]1c1c(F)cccc1Cl 5670429 KCEDZFPKAQTTQM-NWDGAFQWSA-N 292.712 4.605 0 50 CJAA Cc1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2)cc1 1504332 JEKZVVFJHBMTPY-UHFFFAOYSA-N 288.346 4.881 0 50 CJAA O=C(O)CCCCCCCCCCOc1ccccc1 1600681 FRSQLPPSRJNREN-UHFFFAOYSA-N 278.392 4.661 0 50 CJAA CCCCN(CC)C(=O)Nc1ccc(Cl)c(Cl)c1 2171514 OHLITSSGHDNMEI-UHFFFAOYSA-N 289.206 4.647 0 50 CJAA Clc1ccc(-n2cccc2-c2ccccc2)cc1 5332104 GWWBSACZPWISRC-UHFFFAOYSA-N 253.732 4.798 0 50 CJAA CCCCc1nc2ccccc2n1Cc1ccccc1F 13063051 KHWOWSISBLXNQL-UHFFFAOYSA-N 282.362 4.566 0 50 CJAA O=C(CCC1CCCC1)c1ccc(OC(F)(F)F)cc1 74937927 BZCAMWKOBNENFL-UHFFFAOYSA-N 286.293 4.738 0 50 CJAA in-vitro CC(C)(C)c1cc(Oc2cnccn2)cc(C(C)(C)C)c1 1649190633 DOSQPURBJSWZOC-UHFFFAOYSA-N 284.403 4.864 0 50 CJAA CCOc1ccccc1OC(=O)c1ccc(C(C)(C)C)cc1 148976 GNAGKNAQYOFLBA-UHFFFAOYSA-N 298.382 4.602 0 50 CJAA CCCN(CC1CC1)C(=S)Nc1cccc2ccccc12 2848171 RMZTVXPJQMZRKO-UHFFFAOYSA-N 298.455 4.659 0 50 CJAA Cc1ccc(-c2cc(-c3ccccc3Cl)no2)c(O)c1 22107550 FWSGCODYUYZYTM-UHFFFAOYSA-N 285.730 4.676 0 50 CJAA CC1=C(CC[C@@]2(C)OCC[C@@H](C)O2)C(C)(C)CCC1 22229014 ZHGLUVRRFVQCDM-PBHICJAKSA-N 266.425 4.835 0 50 CJAA Clc1ccc(-c2noc(-c3ccccc3Cl)n2)cc1 341483 BPCJIZYFTVPVDG-UHFFFAOYSA-N 291.137 4.710 0 50 CJAA S=C(Nc1ccccc1)Nc1ccc(Cl)c(Cl)c1 400186 QJAYUNBHNKSXFD-UHFFFAOYSA-N 297.210 4.802 0 50 CJAA Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3NCc1ccccc1 978655 QFDFWFMCDCUQNX-LJQANCHMSA-N 290.410 4.644 0 50 CJAA in-vitro CC[n+]1c(/C=C/c2ccc(C)cc2)ccc2ccccc21 4792189 QUELTOWMNPMXPJ-WYMLVPIESA-N 274.387 4.626 0 50 CJAA Fc1ccc(-c2ocnc2Cc2ccccc2)c(Cl)c1 2356140965 SXFOSZYFNKIBKD-UHFFFAOYSA-N 287.721 4.725 0 50 CJAA Cc1cc(Nc2ccc(F)cc2)ccc1Br 406654 CMXISFAZWUEFOH-UHFFFAOYSA-N 280.140 4.640 0 50 CJAA Cc1cc(C)cc(OCCCCCCN2CCCCC2)c1 2894807 UBFZJGVYFZOHLX-UHFFFAOYSA-N 289.463 4.729 0 50 CJAA Clc1cccc(Cl)c1-c1nccn1[C@H]1CCSC1 72154294 MWXFFQHIINCMIY-VIFPVBQESA-N 299.226 4.535 0 50 CJAA Cc1ccc(Oc2ccc(Cl)c(Cl)c2)c(CO)c1 235919605 QQDLQKHUYNWNPW-UHFFFAOYSA-N 283.154 4.586 0 50 CJAA C[C@@]12CCC[C@@H]1[C@H]1CCC3=C[C@H](O)CC[C@]3(C)[C@@H]1CC2 253596586 SWKKWQJKXGIFGE-QMROVXIMSA-N 274.448 4.700 0 50 CJAA C[C@]12CC[C@H](O)[C@@H]1[C@@H]1CC[C@H]3CCCC[C@@]3(C)[C@@H]1CC2 257356953 LFYXIRUBYZVZTH-ZKKXSORASA-N 276.464 4.780 0 50 CJAA FC(F)Oc1cc(C(F)(F)F)cc(Cl)c1Cl 263625130 XAWBVBGFLWMTAQ-UHFFFAOYSA-N 281.007 4.614 0 50 CJAA CC(C)c1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1 283281 OXLAUQYRXZOKHV-QZTJIDSGSA-N 279.383 4.552 0 50 CJAA CCC(CC)C(=O)N1c2ccccc2CCc2ccccc21 1185252 VSXDGDIGRPTMBL-UHFFFAOYSA-N 293.410 4.886 0 50 CJAA Cn1c2ccccc2n2cc(-c3ccccc3Cl)cc12 2922024 VBHMYHJQSLHFJO-UHFFFAOYSA-N 280.758 4.751 0 50 CJAA Cc1cccc(Cl)c1NC(=O)O[C@H]1CCCC[C@H]1C 397372 ALPFPSZIXSZLSZ-MFKMUULPSA-N 281.783 4.776 0 50 CJAA Cc1ccc(C(=O)Nc2cccc(Cl)c2C)c(Cl)c1 457898 RMWHPBXJDAYJJM-UHFFFAOYSA-N 294.181 4.863 0 50 CJAA c1ccc(Oc2cccc(CN3CCCCCC3)c2)cc1 3684361 ICWXCVRERMFVJV-UHFFFAOYSA-N 281.399 4.855 0 50 CJAA Cc1ccc(NC(=O)Nc2cccc(Cl)c2C)cc1C 4826882 SEOUWHCXSYJFAV-UHFFFAOYSA-N 288.778 4.909 0 50 CJAA C[C@@H](Oc1ccccc1Cl)c1nc(C2CCCC2)no1 171792978 RODLEFJQVCOMQJ-SNVBAGLBSA-N 292.766 4.521 0 50 CJAA C[Si](C)(C)C1=CCCCCCCCCC[C@H]1O 254743025 HSJGAKSXDOSLQQ-CQSZACIVSA-N 254.490 4.676 0 50 CJAA CCO[C@H]1c2ccccc2N[C@H](c2ccccc2)C1(C)C 349833 KHTYNLROBTUVKB-MSOLQXFVSA-N 281.399 4.957 0 50 CJAA O=C(Nc1c(Cl)cccc1Cl)C1CCCCC1 474761 HRQJGWDFYRTIDT-UHFFFAOYSA-N 272.175 4.512 0 50 CJAA CCCCC[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 2059518 BVMCRZULMQCYHP-SNVBAGLBSA-N 288.218 4.692 0 50 CJAA CCCCN(Cc1ccccc1)C(=S)Nc1ccccc1 5783543 VDFUCSQUJYZLAZ-UHFFFAOYSA-N 298.455 4.686 0 50 CJAA Cc1ccc(-c2nc(CSc3ccccn3)cs2)cc1 6714619 KWZMDFKMYKBOAO-UHFFFAOYSA-N 298.436 4.806 0 50 CJAA Clc1ccccc1OCCCCCCc1ccncc1 96027067 KDKCONHLBOHVKY-UHFFFAOYSA-N 289.806 4.917 0 50 CJAA CC(C)c1ccccc1[C@H](N)c1ccc(Cl)cc1 310834048 KWKNIHMLOPODDJ-MRXNPFEDSA-N 259.780 4.512 0 50 CJAA CSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1 80741 IEGWBQYKJLMVCS-UHFFFAOYSA-N 286.787 4.672 0 50 CJAA CSc1ccccc1C(=O)Nc1cccc2ccccc12 582652 UWZZYYXSZNIPNG-UHFFFAOYSA-N 293.391 4.814 0 50 CJAA CC(=O)N1c2ccccc2[C@@](C)(c2ccccc2)CC1(C)C 975015 JLYYIDKYCOIPQS-HXUWFJFHSA-N 293.410 4.528 0 50 CJAA Cc1ccccc1C(=O)N[C@H](c1ccccc1)C1CCCC1 1108540 REMOABRBBPJSPA-LJQANCHMSA-N 293.410 4.656 0 50 CJAA C(=C(/c1ccccc1)c1nc2ccccc2[nH]1)\c1ccco1 5061474 KYGAMCGYKBKDCD-SSZFMOIBSA-N 286.334 4.745 0 50 CJAA CC[C@](C)(OC(C)=O)C(c1ccccc1)c1ccccc1 409655 AFJRMKNJRRCJQV-IBGZPJMESA-N 282.383 4.550 0 50 CJAA Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)O 442803 CDRUOLULNFZWLV-UHFFFAOYSA-N 297.741 4.562 0 50 CJAA CCCCCOc1ccc(-c2ccccc2)cc1N 2562427 AMXKEKVPPZQNHN-UHFFFAOYSA-N 255.361 4.505 0 50 CJAA in-vitro CC[C@@H](C)NCCCCOc1ccc(C(C)C)c(C)c1 2823029 GPIGJIFXNZRLBG-MRXNPFEDSA-N 277.452 4.666 0 50 CJAA Cc1cccc(CN(C(=O)[C@@H](C)c2ccccc2)C(C)C)c1 55385577 QHZGJHBJPCDPJR-KRWDZBQOSA-N 295.426 4.536 0 50 CJAA CC(C)COc1cc(C(F)(F)F)ccc1Br 201745045 IFGLLDUWKMNNJE-UHFFFAOYSA-N 297.114 4.503 0 50 CJAA CCCC[C@@H](CC)C(=O)Nc1nnc(C(CC)CC)s1 2734681 MOJQFXOAJHNDKN-GFCCVEGCSA-N 297.468 4.597 0 50 CJAA Clc1ccc(-c2ccccc2Br)cc1 90411855 WSHZWUXRWQVZQP-UHFFFAOYSA-N 267.553 4.770 0 50 CJAA in-vitro C[C@]12CC[C@@H]3[C@H](CC=C4C=CCC[C@]43C)[C@H]1CCC2=O 253596118 NINLAYUXSUKKHW-RTYCURFASA-N 270.416 4.684 0 50 CJAA FC(F)(F)c1cc2ccc(Br)cc2s1 575442520 YZLMKLFYJSMACO-UHFFFAOYSA-N 281.096 4.683 0 50 CJAA Cc1c(Cl)ccc(NC(=O)c2ccc(F)cc2)c1Cl 1124935 AQUGAJYZQIRKKP-UHFFFAOYSA-N 298.144 4.693 0 50 CJAA CC[C@H](C)c1ccccc1OCCCN1CCCCCC1 2839849 ROXUCRFDTUDWIZ-KRWDZBQOSA-N 289.463 4.845 0 50 CJAA Cc1cccc(OCCCCCSC(C)C)c1 22782396 IDXJSFKYUJFTLN-UHFFFAOYSA-N 252.423 4.686 0 50 CJAA Cc1[nH]c2ccccc2c1-c1csc(-c2cccnc2)n1 103923 NSXHLLAABIVWMP-UHFFFAOYSA-N 291.379 4.662 0 50 CJAA CCCCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1 2494756 YKTWXCMHHNUDNN-UKTHLTGXSA-N 295.382 4.579 0 50 CJAA O=C1CCCCCCCCCCC(=O)CCCC1 43198567 YFEUYPLPPWJUDV-UHFFFAOYSA-N 252.398 4.600 0 50 CJAA BrC1=CC=CC23CC=CCC12CC=CC3 71786095 BOCPZKKHEKEUBF-UHFFFAOYSA-N 263.178 4.508 0 50 CJAA Fc1ccc(NCc2ccc3cnccc3c2)cc1C1CC1 2325738149 PUGXEWMWOIMXLP-UHFFFAOYSA-N 292.357 4.863 0 50 CJAA Cc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O 95210 BTNWVWLYYKVGPV-UHFFFAOYSA-N 290.318 4.823 0 50 CJAA biogenic O=C(c1cccs1)c1coc2c1cc(O)c1ccccc12 285572 SNCSDJVMINFCPI-UHFFFAOYSA-N 294.331 4.584 0 50 CJAA Fc1cccc(Nc2c3c(nc4ccccc24)CCC3)c1 2493937 MUJCQGFFHCARCQ-UHFFFAOYSA-N 278.330 4.606 0 50 CJAA CCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1 2569865 RBJMVQVMVYPYED-UHFFFAOYSA-N 284.355 4.621 0 50 CJAA Cc1ccc2nc(-c3cccc(Cl)c3)cc(C(=O)O)c2c1 2738036 COQSLVPWXCACCD-UHFFFAOYSA-N 297.741 4.562 0 50 CJAA Cc1cccc(NC(=S)N[C@H](C)c2ccc(C)c(C)c2)c1 6967549 BCWLIAKIFXALKQ-OAHLLOKOSA-N 298.455 4.659 0 50 CJAA C[C@H](Nc1cccc2cc[nH]c12)[C@@H]1C[C@H]1c1ccccc1 670157237 NDKXWCWWPRFEBO-JQFCIGGWSA-N 276.383 4.772 0 50 CJAA CCC(CC)(CC)C(=O)N[C@H](C)[C@H]1C[C@@H]1c1ccccc1 1875261529 KMHCLEDILNGSKG-DJIMGWMZSA-N 287.447 4.511 0 50 CJAA CC[C@@H](C)NC(=O)N1c2ccccc2Sc2ccccc21 91213 NHKLPQPMWLPSAZ-GFCCVEGCSA-N 298.411 4.797 0 50 CJAA Cc1ccc2nc(Cl)c(-c3ccccc3)cc2c1 162776 KVZXVKOSIBJSNI-UHFFFAOYSA-N 253.732 4.864 0 50 CJAA S=c1[nH]c(-c2ccccc2)c(-c2ccccc2)o1 395499 NYQSTRUSYDZNHC-UHFFFAOYSA-N 253.326 4.671 0 50 CJAA in-vitro Cc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1C 618904 XEOVWKIIHSEYCN-UHFFFAOYSA-N 290.819 4.766 0 50 CJAA C[C@]1(Br)CC1(c1ccccc1)c1ccccc1 1709843 WMHVQACRCWPACS-HNNXBMFYSA-N 287.200 4.530 0 50 CJAA C[C@H](CCN1CCCC[C@@H]1c1cccnc1)c1ccccc1 22023232 YUWXDQSNYTUSNB-YLJYHZDGSA-N 294.442 4.802 0 50 CJAA C[C@]12CCCCC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12 253589847 ADWFPYROOHCVON-VEAXJEOVSA-N 274.448 4.700 0 50 CJAA S=C(Sc1ccccc1)Sc1ccccc1 330156 UHXNHMBEGXLRMF-UHFFFAOYSA-N 262.424 4.856 0 50 CJAA Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1Cl 438298 DSCDZHZDNHJRQZ-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA CC(=O)c1cc2c(cc1C)C(C)(C)[C@H](C)CC2(C)C 1323080 DNRJTBAOUJJKDY-GFCCVEGCSA-N 258.405 4.793 0 50 CJAA biogenic,in-vitro c1csc(SCCSc2cccs2)c1 2298984 BEKLNBOTZLZWTE-UHFFFAOYSA-N 258.458 4.694 0 50 CJAA Cc1cc(Cl)cc(C)c1OCCCCCN1CCCC1 2903661 TUEJAEVJUBLQQN-UHFFFAOYSA-N 295.854 4.602 0 50 CJAA C[C@H]1C(C)(C)c2cc3c(cc2C1(C)C)[C@@H](C)OCC3 43199413 YWMTVUUYOAIDBC-NEPJUHHUSA-N 258.405 4.525 0 50 CJAA COC(=O)c1ccc(-c2ccc(SC)cc2)cc1Cl 97757255 NPXJMFQJMBEODI-UHFFFAOYSA-N 292.787 4.516 0 50 CJAA Cc1ccc(SCC[C@H](O)c2ccc(Cl)cc2)cc1 1404576 FBVKIBFGULXEFW-INIZCTEOSA-N 292.831 4.864 0 50 CJAA Cc1ccc([C@@]2(C)CC(C)(C)c3ccc(C)cc3O2)c(O)c1 2173127 MXPGQUVVLMPLEC-HXUWFJFHSA-N 296.410 4.985 0 50 CJAA biogenic CCCCC(=O)Nc1nc(-c2ccccc2)c(CC)s1 2857421 DBERBFDDDQXVLF-UHFFFAOYSA-N 288.416 4.501 0 50 CJAA CC(C)SCCCOc1ccccc1C(C)(C)C 2880344 OIZPGKAASBPXOY-UHFFFAOYSA-N 266.450 4.895 0 50 CJAA CC[C@H]1CCCCN1Cc1ccc(OC)c2ccccc12 4988059 YCCJWDVJSURJDM-INIZCTEOSA-N 283.415 4.613 0 50 CJAA Cc1cc2nc(SCc3ccccc3)nc(C)c2cc1C 198988 MMIDLTPWJWJNRO-UHFFFAOYSA-N 294.423 4.847 0 50 CJAA CCC[C@H](C)C(=O)Nc1ccc(OCc2ccccc2)cc1 456668 ZDOJOAMBQYWBSE-HNNXBMFYSA-N 297.398 4.640 0 50 CJAA CC(C)c1ccc(/C=C/C(=O)N[C@H](C)c2ccccc2)cc1 1230068 JUQGFJZCFTZBAK-WSYSLRRZSA-N 293.410 4.701 0 50 CJAA CCC(C)(C)c1ccc(OCCCCN2CCCC2)cc1 3000849 WEOZIVFMJHBKKL-UHFFFAOYSA-N 289.463 4.629 0 50 CJAA O=C(COc1cccc2ccccc12)c1ccc(Cl)cc1 473868 NPEGZBDZACTTSL-UHFFFAOYSA-N 296.753 4.755 0 50 CJAA CCn1c2ccccc2c2cc(Br)ccc21 2173171 PPHYYUDMDADQPF-UHFFFAOYSA-N 274.161 4.577 0 50 CJAA in-vitro Cc1cc(OCCCN2CCC[C@H](C)C2)ccc1C(C)C 2822933 VCBKPUOPKGASCQ-INIZCTEOSA-N 289.463 4.619 0 50 CJAA CCn1c(-c2ccccc2)c(N=O)c2ccccc21 5197468 HVIBJSFVJIMNAP-UHFFFAOYSA-N 250.301 4.726 0 50 CJAA COc1ccc2ccccc2c1CNc1cccc(F)c1 279599 OJNPIXASPPHTKG-UHFFFAOYSA-N 281.330 4.600 0 50 CJAA CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(C(C)C)cc1 311468 DTMPZDYJFKKQRK-SFHVURJKSA-N 297.398 4.606 0 50 CJAA COc1c(C)cc(-c2cc(C)c(OC)c(C)c2)cc1C 400162 LZRFEVSDBKMZJX-UHFFFAOYSA-N 270.372 4.604 0 50 CJAA CC[C@H](C)n1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S 612304 HBEPSECSLBADSP-NSHDSACASA-N 289.448 4.876 0 50 CJAA CC1(c2ccccc2NC(=O)c2ccc(Cl)cc2)CC1 4957764 OHJZJPURUZAYAO-UHFFFAOYSA-N 285.774 4.644 0 50 CJAA Cc1ccc(O)c(Cc2cc(C)cc(C(C)(C)C)c2O)c1 5379925 AQADVFQTWTZWGB-UHFFFAOYSA-N 284.399 4.603 0 50 CJAA C[C@]12CCCC[C@@H]1CC[C@H]1C2=CC[C@]2(C)C(=O)CC[C@H]12 257355658 BXDDGUSWNVTNEH-IHYABNQOSA-N 272.432 4.908 0 50 CJAA CC(C)C[C@@H](C)NC(=O)Nc1c(Cl)cccc1Cl 397976 DOFNKVQUHGCKQI-SECBINFHSA-N 289.206 4.550 0 50 CJAA Cc1ccc(-c2nccc3c2[nH]c2ccccc23)cc1 519695 GGJSVCXTVPWRBQ-UHFFFAOYSA-N 258.324 4.692 0 50 CJAA biogenic CC1=CC=C/C(=C/C=C2\C(C)=Nc3ccc(C)cc32)N1C 334157109 SGECKAHNXHFFRB-ZAGBYUSBSA-N 276.383 4.774 0 50 CJAA c1ccc(-c2cc([C@@H]3CCCCN3)c3ccccc3n2)cc1 2582643 CTWLVOJVVMWDGE-SFHVURJKSA-N 288.394 4.716 0 50 CJAA Clc1ccc(-c2ccc(Br)cc2)cc1 84170123 WMXVUHANYJZYHO-UHFFFAOYSA-N 267.553 4.770 0 50 CJAA in-vitro CC(C)Cc1ccc([C@@H](C)c2nc3ccccc3[nH]2)cc1 99336 SOGGLHQFUVHVFT-CQSZACIVSA-N 278.399 4.913 0 50 CJAA c1ccc(CNCC[C@@H](c2ccccc2)c2ccco2)cc1 2300008 YBWYZQHHMSUWKV-IBGZPJMESA-N 291.394 4.591 0 50 CJAA CCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1 2559375 VRGQQLFRUKMDSW-UHFFFAOYSA-N 268.356 4.785 0 50 CJAA biogenic COc1ccc(Cl)cc1Nc1cc(C)c2ccccc2n1 4115846 FILKBFDUTDRUMD-UHFFFAOYSA-N 298.773 4.949 0 50 CJAA Clc1ccccc1CSc1nc2ccccc2[nH]1 36135 ZNOFJEVAANDKBD-UHFFFAOYSA-N 274.776 4.509 0 50 CJAA CCN(C(=O)Nc1ccc(C(C)C)cc1)c1ccccc1 392889 LKHZUDGTAXACHU-UHFFFAOYSA-N 282.387 4.868 0 50 CJAA Cc1cc(OCc2ccccc2)cc(C)c1Br 406135 LXPOYZVSGGMEMK-UHFFFAOYSA-N 291.188 4.645 0 50 CJAA C[C@H]1OCCc2cc3c(cc21)C(C)(C)[C@H](C)C3(C)C 2559078 YWMTVUUYOAIDBC-VXGBXAGGSA-N 258.405 4.525 0 50 CJAA CC(C)CCN(CCC(C)C)Cc1nc(C2CC2)cs1 225513809 SXCRHSHURLHVEZ-UHFFFAOYSA-N 294.508 4.915 0 50 CJAA Clc1ccc2c(c1)c1cc(Cl)ccc1n2C[C@@H]1CO1 41704 WQKPSQDZHVQBOF-LLVKDONJSA-N 292.165 4.500 0 50 CJAA Cc1ccc(NC(=O)Nc2cccc(C)c2C)cc1Cl 398842 ZXEONQFIVURRCH-UHFFFAOYSA-N 288.778 4.909 0 50 CJAA Cc1cccc2c(C(=O)O)cc(-c3ccc(Cl)cc3)nc12 1671982 ZMIYWPBMCVFZAO-UHFFFAOYSA-N 297.741 4.562 0 50 CJAA in-vitro CCOC(=O)/C=C(\C)CCC=C(C(C)C)C(C)C 2490408 ZIOBPKYIXWXYJQ-SDNWHVSQSA-N 252.398 4.514 0 50 CJAA CNCCC[C@]1(c2ccccc2)CC(C)(C)c2ccccc21 5762551 WIHSDUPAYPXRSA-OAQYLSRUSA-N 293.454 4.654 0 50 CJAA O=C(Nc1ccc(Cl)cc1)Sc1ccccc1 71772715 CAVCKUYCPSJVGA-UHFFFAOYSA-N 263.749 4.664 0 50 CJAA CC(C)=CCC[C@@H](C)CN1CCCC[C@H]1c1cccnc1 821260146 QBOAEZHLCIKPNZ-MJGOQNOKSA-N 286.463 4.991 0 50 CJAA Cc1cc(-c2cncc(C(C)(F)F)c2)c2occc2c1 1875338691 HQZGABFRSDMZFD-UHFFFAOYSA-N 273.282 4.915 0 50 CJAA Cc1ccc(C(=O)[C@H](C)Oc2ccc3ccccc3c2)cc1 992669 JOJSJMQABJEGEZ-HNNXBMFYSA-N 290.362 4.798 0 50 CJAA C[C@@H](c1cccc(-c2c(O)ccc3ccccc23)c1)N(C)C 67725262 MVZYJYLILFUUOK-AWEZNQCLSA-N 291.394 4.835 0 50 CJAA Nc1ccc(-n2c3ccccc3c3ccccc32)c(F)c1 228983921 MWQZFFICMVRQPX-UHFFFAOYSA-N 276.314 4.505 0 50 CJAA Fc1cccc([C@@H]2CCCN2Cc2cc3ccccc3[nH]2)c1 1137319073 FQJLTWLSALYENG-IBGZPJMESA-N 294.373 4.644 0 50 CJAA Nc1ccc2ccccc2c1-c1c(O)ccc2ccccc12 2387479 HIXQCPGXQVQHJP-UHFFFAOYSA-N 285.346 4.948 0 50 CJAA CSc1ccccc1C(=O)Nc1cccc(Cl)c1C 2885800 CPJUOTLNKVCMLD-UHFFFAOYSA-N 291.803 4.623 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@H]1CCC2=O 2944930 YJDYCULVYZDESB-AUTURXRWSA-N 274.448 4.988 0 50 CJAA O=C(Nc1cccc2ccccc12)c1ccc(Cl)s1 355722 ISBDJBVEJJMDBE-UHFFFAOYSA-N 287.771 4.807 0 50 CJAA COc1ccc(-c2csc(Nc3ccccc3C)n2)cc1 407338 ATNHCNJZPNRGOL-UHFFFAOYSA-N 296.395 4.871 0 50 CJAA C=Cn1c2ccccc2c2cc(Br)ccc21 2871001 DLLOBIBTOUBQQV-UHFFFAOYSA-N 272.145 4.658 0 50 CJAA O=C1c2ccccc2[C@H]2c3ccccc3CCc3cccc1c32 4760022 NAZAWFZTPKQWFI-OAQYLSRUSA-N 296.369 4.510 0 50 CJAA CC1=CC[C@H]([C@@H]2OC[C@H]3[C@H](C)C=C(C)[C@H]2[C@@H]3C)CC1 248117396 VTXVEGAHFHYVAS-YYIHFRJGSA-N 260.421 4.596 0 50 CJAA C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@H]2F 257346228 VHTNEZALNNIBCQ-CUURYPBKSA-N 292.438 4.936 0 50 CJAA Cc1nc(C)c(-c2cccc([C@@H](C)N3CCCC3)c2)s1 534587315 KPPWVEJLOKVTIW-CYBMUJFWSA-N 286.444 4.584 0 50 CJAA Fc1cc(-c2ccc(-c3ccon3)s2)c2ncccc2c1 1506425796 DLPVZQQLKCJUJD-UHFFFAOYSA-N 296.326 4.757 0 50 CJAA CC(C)(C)c1ccc(Oc2cccc(C=O)c2)cc1 56518 YZIHNHLGGMSWAD-UHFFFAOYSA-N 254.329 4.589 0 50 CJAA Cc1nc2ccccc2n1Cc1cccc2ccccc12 184095 SHPDJCBSGPTPRK-UHFFFAOYSA-N 272.351 4.546 0 50 CJAA O=C1c2cc(Cl)ccc2-c2c(Cl)cc(Cl)cc21 394864 CNIIMHDMZBJKSD-UHFFFAOYSA-N 283.541 4.858 0 50 CJAA O=C(CCC1CCCC1)Nc1ccc(Cl)c(Cl)c1 474348 SWAWYSIMWOVBCU-UHFFFAOYSA-N 286.202 4.902 0 50 CJAA CCCCNCCCCCCOc1ccc(C)cc1C 2380028 DJPDNBUDXSZNPM-UHFFFAOYSA-N 277.452 4.632 0 50 CJAA Cc1c(C(=O)Nc2ccccc2)oc2ccc(Cl)cc12 2866547 LUAWUNICHVWMNY-UHFFFAOYSA-N 285.730 4.647 0 50 CJAA CP(=O)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 4530655 KPMBMOYJKTUEAD-UHFFFAOYSA-N 298.748 4.635 0 50 CJAA CC[C@@H]1CCCCN1C(=O)Nc1cccc2ccccc12 4543102 YXGNVHDKWAZKSI-OAHLLOKOSA-N 282.387 4.636 0 50 CJAA CC(C)=CCC[C@H](C)CCC[C@@]1(C)OC[C@@H](C)O1 5696392 BGVNNNQAQXBIIC-XHSDSOJGSA-N 254.414 4.691 0 50 CJAA C[C@@H](NCc1ccc(C(F)F)cc1)c1ccncc1Cl 421843204 PUUNXOVVOIFUOF-SNVBAGLBSA-N 296.748 4.523 0 50 CJAA Clc1ccccc1OCc1cnc(-c2ccccc2)o1 1472926646 NEWFMHBUNXXAOZ-UHFFFAOYSA-N 285.730 4.574 0 50 CJAA C[C@@H](C1CC1)N(C(=O)c1ccccc1Cl)c1ccccc1 86944 FLYNDXHGVCALTI-ZDUSSCGKSA-N 299.801 4.785 0 50 CJAA O=C1CCCC[C@H]1[C@H](Nc1ccccc1)c1ccccc1 547827 ITYLIHBJQIGSFJ-IEBWSBKVSA-N 279.383 4.599 0 50 CJAA CC[C@@H](C(=O)Nc1ccc2ccccc2c1)c1ccccc1 994040 RLDUUGNPERNBSP-LJQANCHMSA-N 289.378 4.972 0 50 CJAA CC[C@@H](C)c1ccc(NC(=O)NCc2cccs2)cc1 6726925 KSXNETWKHWFRAI-GFCCVEGCSA-N 288.416 4.583 0 50 CJAA Clc1cc(-c2ccc(Oc3cccnc3)cc2)ccn1 2325776984 VNUARVMUWSYVMQ-UHFFFAOYSA-N 282.730 4.589 0 50 CJAA O=C(Nc1cccc(Cl)c1Cl)C1CCCCC1 363483 ZYPWKRVXNGLEMU-UHFFFAOYSA-N 272.175 4.512 0 50 CJAA Cc1ccc([C@@](O)(c2ccc(Cl)cc2)C(C)(C)C)cc1 399144 VBWYCAMSUUJVEE-GOSISDBHSA-N 288.818 4.930 0 50 CJAA Cc1ccc(NC(=O)c2cccc(Cl)c2Cl)cc1C 452216 WUBGCHRDOVNDTK-UHFFFAOYSA-N 294.181 4.863 0 50 CJAA CCCCOc1cc(Cl)cc(Cl)c1OC(C)C 261494085 PNCGRMNNEODITL-UHFFFAOYSA-N 277.191 4.960 0 50 CJAA Cc1c(F)ccc2c(-c3ccc4cccc(F)c4n3)c[nH]c12 1875390143 LZHPDNQRVHFCKH-UHFFFAOYSA-N 294.304 4.970 0 50 CJAA Cc1cccc(NC(=O)Nc2ccc(C(C)(C)C)cc2)c1 137641 FNQWWFJMEPWRBA-UHFFFAOYSA-N 282.387 4.937 0 50 CJAA c1ccc(CSc2ncnc3c2oc2ccccc23)cc1 4106813 YCBDARXMAVVTDR-UHFFFAOYSA-N 292.363 4.668 0 50 CJAA C[C@]12CC(=O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 5276512 TTYWRTKFJILMKA-OMLOWWJASA-N 260.421 4.598 0 50 CJAA Brc1ccc2cc(-c3ccccc3)[nH]c2c1 38815962 OEGOKUSDZLQDQW-UHFFFAOYSA-N 272.145 4.597 0 50 CJAA Cc1cc(C)cc(NC(=O)/C=C/c2cccc(Cl)c2)c1 375704 YJOVIEGAARYXPR-VOTSOKGWSA-N 285.774 4.609 0 50 CJAA CSc1ccc(NC(=O)Oc2ccc(C)c(C)c2)cc1 397848 RXEAOVHSXRTLLQ-UHFFFAOYSA-N 287.384 4.636 0 50 CJAA CC(=O)c1ccc(CCCCc2ccc(C(C)=O)cc2)cc1 1556060 ZSNMJPFJWCHOJK-UHFFFAOYSA-N 294.394 4.657 0 50 CJAA CCCCNCCCCOc1cccc(Cl)c1Cl 2900097 DUXBKQSNPPJHOI-UHFFFAOYSA-N 290.234 4.542 0 50 CJAA O=Cc1ccc(Oc2ccc(Cl)cc2Cl)cc1 11823801 URLOSHBYGSZBLL-UHFFFAOYSA-N 267.111 4.598 0 50 CJAA c1cc2ccc1CSCc1ccc(cc1)CSC2 39189263 CUWSXVJIPZWUGC-UHFFFAOYSA-N 272.438 4.867 0 50 CJAA in-vitro Cc1[nH]c2ccccc2c1NC(=O)C[C@H](C)CC(C)(C)C 1875320697 VOHZKJLCXNTIPW-LBPRGKRZSA-N 286.419 4.877 0 50 CJAA Cc1ccc2c(c1)CN(C1CCC1)C[C@H](c1ccsc1)O2 12167020 PHCWVJRZTGHWNP-GOSISDBHSA-N 299.439 4.545 0 50 CJAA C[C@@H](Nc1cccc(OC2CCCC2)c1)c1ccccn1 179611581 OFTHHPGJNSCKGK-CQSZACIVSA-N 282.387 4.576 0 50 CJAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)CCC[C@H]12 257345746 HYJCKUZQHKRNIK-KEUHKTBPSA-N 276.464 4.780 0 50 CJAA C[C@H]1C[C@H](C)CC[C@@H]1Nc1ccc2nc(C3CC3)oc2c1 2325823471 UNDMKTWBYVUCNE-XUJVJEKNSA-N 284.403 4.942 0 50 CJAA O=C(CSc1ccc(Cl)cc1)c1ccc(Cl)cc1 172836 HZGLGBYRTBNBHB-UHFFFAOYSA-N 297.206 4.968 0 50 CJAA in-vitro S=C(Nc1ccc(Cl)cc1)c1ccc2ccccc2n1 472490 PBUCVMIYCBNWSU-UHFFFAOYSA-N 298.798 4.676 0 50 CJAA Cc1nnc(SC(c2ccccc2)c2ccccc2)s1 36121 QEGYBIWMEKCIGM-UHFFFAOYSA-N 298.436 4.728 0 50 CJAA CCCc1ccc(OC(=O)c2ccc(Cl)cc2)cc1 149128 GTGRSCJZBXWMMC-UHFFFAOYSA-N 274.747 4.512 0 50 CJAA COc1ccc(C)cc1NC(=O)c1ccc(C(C)(C)C)cc1 299154 WLLFHCDVXMOHDI-UHFFFAOYSA-N 297.398 4.553 0 50 CJAA CC(C)c1ccccc1NC(=O)CSCc1ccccc1 466386 GRPLQJGEJPXTLR-UHFFFAOYSA-N 299.439 4.682 0 50 CJAA Cc1ccc(SCCCCn2cnc3ccccc32)cc1 2868342 WENAWUJBHADBNC-UHFFFAOYSA-N 296.439 4.917 0 50 CJAA Cc1ccc(OCCCCCCN2CCCCC2)cc1C 2885613 DRDMNAHWEZLELJ-UHFFFAOYSA-N 289.463 4.729 0 50 CJAA Cc1ccc([C@H](C)CCCC2=CCC(=O)CC2)cc1 45071655 XLIQGOSWLRYSLD-OAHLLOKOSA-N 256.389 4.948 0 50 CJAA C[C@@]1(OC(=O)Nc2ccccc2)/C=C\C=C/CCCC1 101051653 ZPKDBOJOTZIIPP-PIIQHSTRSA-N 271.360 4.680 0 50 CJAA Cc1ccc(Cl)cc1NCc1ccc2cnccc2c1 235761705 RWGHORZRNPTDNE-UHFFFAOYSA-N 282.774 4.809 0 50 CJAA O=C(Nc1cccc2cccnc12)c1cccc2ccccc12 290472 TUODPNOJARHGQS-UHFFFAOYSA-N 298.345 4.640 0 50 CJAA CC(C)Cc1ccc([C@H]2CCC[C@H](CC(=O)O)C2)cc1 392277 LBCKXAPXTNZPSS-RDJZCZTQSA-N 274.404 4.634 0 50 CJAA Cc1cc(-c2ccc([C@@H](C)N3CCCC3)cc2)nc(C)c1C 426547513 BWBZJZNTKSTDSJ-QGZVFWFLSA-N 294.442 4.831 0 50 CJAA Clc1ccccc1-c1nnc(/C=C/c2cccs2)o1 4657180 DQCZZAJNLLEXIU-BQYQJAHWSA-N 288.759 4.622 0 50 CJAA C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 58627777 DJTOLSNIKJIDFF-HZFWPQPFSA-N 276.464 4.780 0 50 CJAA CCCCN(CCCC)C(=O)Nc1cccc(Cl)c1 2161848 IOKBPHPZJHRVSD-UHFFFAOYSA-N 282.815 4.774 0 50 CJAA Cn1c(Sc2cccc(Cl)c2)nc2c(F)cccc21 1875327273 SPKYJHHQYJTLOL-UHFFFAOYSA-N 292.766 4.517 0 50 CJAA Clc1cccc(-c2nc(-c3ccccc3Cl)no2)c1 469607 WWNOIDIMLSQQIB-UHFFFAOYSA-N 291.137 4.710 0 50 CJAA C[C@H](N[C@@H]1c2ccccc2CCC1(C)C)c1cncc(F)c1 170067524 XVKDGAVLFNFFNN-SCLBCKFNSA-N 298.405 4.585 0 50 CJAA O=C1c2c(Cl)sc(Cl)c2CC12CCCCC2 337213 GGFWOBOORZYDGH-UHFFFAOYSA-N 275.200 4.744 0 50 CJAA Cc1cc(C)cc(NC(=O)c2ccc(Cl)cc2Cl)c1 4010658 HLRHAQLNYKJJBO-UHFFFAOYSA-N 294.181 4.863 0 50 CJAA C[C@@]12CCCC[C@@H]1C(=O)C[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 25545024 XWCQCIXHSIXOAW-OZLURBBSSA-N 274.448 4.988 0 50 CJAA CC(C)c1cc(Nc2nccs2)cc(C(C)C)c1O 90665 KYEUKYJHJNDYEP-UHFFFAOYSA-N 276.405 4.839 0 50 CJAA COc1ccc(OCCCCCCSC(C)C)cc1 3106093 KBCXTYMZLOCTTN-UHFFFAOYSA-N 282.449 4.776 0 50 CJAA CC(C)(C)OC(=O)Nc1cc(C(F)(F)F)ccc1Cl 75290374 UYCCGQCNJNKWEW-UHFFFAOYSA-N 295.688 4.706 0 50 CJAA Cc1cnc(-c2cccc(N[C@H](C)c3cccc(O)c3)c2)o1 239762469 CLMMTJYTMPGGHJ-CYBMUJFWSA-N 294.354 4.529 0 50 CJAA Cc1ccc(Cl)cc1N(C)Cc1cc(O)ccc1Cl 1645913674 YXMYXQMSURFFRA-UHFFFAOYSA-N 296.197 4.644 0 50 CJAA CC(C)c1ccc(NCCC(=O)c2cccs2)cc1 306617 OBARIISCDAUKKL-UHFFFAOYSA-N 273.401 4.556 0 50 CJAA Cc1ccc(NC(=O)Nc2ccc(C)c(Cl)c2)c(C)c1 395424 FDTOHSOWDJDNIR-UHFFFAOYSA-N 288.778 4.909 0 50 CJAA O=C(COc1ccccc1)c1ccc(-c2ccccc2)cc1 3080708 LHCZUWKAMIZIRI-UHFFFAOYSA-N 288.346 4.615 0 50 CJAA C[C@@H](CNCc1ccc2c(c1)CCCC2)C1CCCCC1 2325769779 LZYVIWFYCBPUKO-INIZCTEOSA-N 285.475 4.871 0 50 CJAA Cc1ccc(NC(=O)Oc2ccc(Cl)cc2)c(C)c1 396891 UJLFYVJMZPYVDC-UHFFFAOYSA-N 275.735 4.568 0 50 CJAA Cc1ccc(C)c(NC(=O)c2cccc3ccccc23)c1 1096648 LYBBSNLRDXSSHI-UHFFFAOYSA-N 275.351 4.709 0 50 CJAA O=C(CNc1ccc2ccccc2c1)c1ccc(Cl)cc1 286047 SERVUIGZDMAQCM-UHFFFAOYSA-N 295.769 4.788 0 50 CJAA Cc1cccc(Nc2nc3ccccc3s2)c1C 392238 ZCMZHHNZRORCCO-UHFFFAOYSA-N 254.358 4.657 0 50 CJAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccc(-c2ccccc2)cc1 1227806 MHWRFYDYSHKIOZ-HZPDHXFCSA-N 293.410 4.757 0 50 CJAA Cc1ccc(NC(=O)c2ccc(-c3ccccc3F)o2)cc1 2879070 HSJATGDOVQRQAH-UHFFFAOYSA-N 295.313 4.646 0 50 CJAA CCC[C@H](C)OP(=O)(O[C@@H](C)CCC)c1ccccc1 3086398 ZLQURVBEEVWSPF-GJZGRUSLSA-N 298.363 4.915 0 50 CJAA c1ccc(C23[C@@H]4CC[C@@H]2[C@H]2CC[C@H]4C23c2ccccc2)cc1 59159928 KTOWSWYNZBSDNI-ZHEILYIOSA-N 286.418 4.942 0 50 CJAA Clc1ccc(CCc2ccc(Cl)cc2)cc1 171068 HTHGRQSFMYIQHB-UHFFFAOYSA-N 251.156 4.779 0 50 CJAA CC(C)Cc1ccc([C@H](C)C(=O)Nc2ccccc2)cc1 250028 UHKIXOMKDZNTLI-HNNXBMFYSA-N 281.399 4.627 0 50 CJAA CC(C)Nc1cc(-c2cccs2)nc2ccccc12 4541747 LISJKPGIWLJFEX-UHFFFAOYSA-N 268.385 4.784 0 50 CJAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](C)c1ccccc1 4569316 HZQGVIGDGRFMNJ-CYGHRXIMSA-N 288.431 4.794 0 50 CJAA CCCCc1c(C)[nH]c2ccc(OC)cc2c1=S 16676231 RHOVOWHUYHNXAA-UHFFFAOYSA-N 261.390 4.557 0 50 CJAA Cc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)o1 168632 SQNYXLTYFJZWMK-UHFFFAOYSA-N 293.322 4.633 0 50 CJAA O=C(O)CCC(=O)c1ccc(C2CCCC2)c2ccccc12 393421 BEQXZGBFTBUDIY-UHFFFAOYSA-N 296.366 4.545 0 50 CJAA C1=C(C2=C[C@@H]3CC[C@@H]4CC[C@@H]2[C@@H]34)[C@@H]2CC[C@H]3CC[C@H]1[C@@H]32 230116120 CHNDIBFBKLOVKW-JPQDBNTISA-N 266.428 4.971 0 50 CJAA Cc1ccccc1-c1nc(C(C)C)nn1C1CCCCC1 1875346992 GSQSHOCLAJDNLD-UHFFFAOYSA-N 283.419 4.882 0 50 CJAA c1ccc(Cc2cccc(CN[C@@H]3CCCC34CC4)c2)cc1 2325842182 QJFVAIJWZWKOSR-HXUWFJFHSA-N 291.438 4.700 0 50 CJAA Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O 57030 ODJUOZPKKHIEOZ-UHFFFAOYSA-N 284.399 4.657 0 50 CJAA in-vitro O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccccc1 186485 JHKKWBHGUKVOET-UHFFFAOYSA-N 289.334 4.731 0 50 CJAA Cc1ccc(C)c(C(=O)Nc2ccccc2C(C)(C)C)c1 514791 JUBOYNGLSQXYRZ-UHFFFAOYSA-N 281.399 4.853 0 50 CJAA CC(=O)c1cc2c(cc1C)C(C)(C)[C@H](C)[C@@H]2C(C)C 2534716 IMRYETFJNLKUHK-PXAZEXFGSA-N 258.405 4.865 0 50 CJAA in-vitro C[C@@H]1C(C)(C)c2cc3c(cc2C1(C)C)[C@@H](C)COC3 2545281 ONKNPOPIGWHAQC-NWDGAFQWSA-N 258.405 4.525 0 50 CJAA biogenic,in-vitro C[C@H]1C[C@@H](NC(=O)CCC2CCCCC2)CC(C)(C)C1 2772337 PPRONIMDIFAHRQ-GOEBONIOSA-N 279.468 4.678 0 50 CJAA CCC[C@@H](Sc1ccccc1)n1nnc2ccccc21 5311139 JWGGKWXMAVSTHA-MRXNPFEDSA-N 283.400 4.522 0 50 CJAA C[C@@]12CC[C@@H]3[C@H](CC=C4C=CCC[C@@]43C)[C@H]1CCC2=O 253596116 NINLAYUXSUKKHW-LLLOQXOTSA-N 270.416 4.684 0 50 CJAA Cc1ccc(CNCc2ccc(Cl)c(Cl)c2)cc1F 302899660 QBWZNZWCKQSKRT-UHFFFAOYSA-N 298.188 4.731 0 50 CJAA CN(C)Cc1ccc(F)c(-c2cc(Cl)ccc2Cl)c1 1875341822 JNVMQAJYHHZWSM-UHFFFAOYSA-N 298.188 4.861 0 50 CJAA Cc1cc(Nc2ccc(Cl)cc2)nc2ccccc12 248684 WPDSJPVBLQVXMA-UHFFFAOYSA-N 268.747 4.940 0 50 CJAA Cc1ccc(-c2ccc(OC(=O)c3ccco3)c(C)c2)cc1 285378 DAXUGQVWUVBLLX-UHFFFAOYSA-N 292.334 4.783 0 50 CJAA COc1cc(Cl)c(OCc2ccccc2)cc1Cl 339098 JINYPCVKLTVNHO-UHFFFAOYSA-N 283.154 4.581 0 50 CJAA CCc1ccc(NC(=O)Nc2ccc(C)c(Cl)c2)cc1 398841 DNOJEDIALPYDHQ-UHFFFAOYSA-N 288.778 4.855 0 50 CJAA O=C(O)c1cc2c(s1)CCCCCCCCCC2 16991104 LNSQBMPERJWUBR-UHFFFAOYSA-N 266.406 4.666 0 50 CJAA CC(C)c1cccc(C(C)C)c1NC(=O)C(C)(C)C 122368 XQBLPQFXPOMCNT-UHFFFAOYSA-N 261.409 4.918 0 50 CJAA CCCCOc1cccc(C(=O)Nc2ccccc2CC)c1 2999602 ZYGLIEQIHOCIFS-UHFFFAOYSA-N 297.398 4.680 0 50 CJAA Cc1nc(CN[C@@H](C)c2cc3ccccc3s2)cs1 169186180 OQYXCUKFNIJUKQ-JTQLQIEISA-N 288.441 4.517 0 50 CJAA CCC(CC)(CC)C(=O)N[C@H](C)[C@@H]1C[C@@H]1c1ccccc1 1875261530 KMHCLEDILNGSKG-HYVNUMGLSA-N 287.447 4.511 0 50 CJAA Cc1ccc(Cl)cc1NC(=O)O[C@@H]1CCCC[C@H]1C 395401 PQWFVQUFPPFWCQ-BXUZGUMPSA-N 281.783 4.776 0 50 CJAA c1ccc(CN(Cc2ccccc2)C2[C@H]3CCCC[C@H]23)cc1 1225158 KCGBZCAXHKGXDQ-PMACEKPBSA-N 291.438 4.877 0 50 CJAA C[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 5276508 LYQLGOGKDQKQAX-FLYCALMHSA-N 272.432 4.764 0 50 CJAA CC[n+]1c(C(C)C)cc(-c2ccccc2)cc1C(C)C 5340003 LFXMEGVONPSPIH-UHFFFAOYSA-N 268.424 4.908 0 50 CJAA C[C@]12N=N[C@](C)([C@H]3c4ccccc4[C@H]31)[C@H]1c3ccccc3[C@@H]12 253590119 CRIQNJGNFFEAIU-YDRVBMSGSA-N 286.378 4.745 0 50 CJAA CC1(C)CC2(CC3(C1)SCCS3)SCCS2 1725762 JDXLQYOKCUAJHI-UHFFFAOYSA-N 292.560 4.549 0 50 CJAA Cc1ccc(OCCCCSC(C)C)cc1C 2880375 RSFOOYMXPSIYPK-UHFFFAOYSA-N 252.423 4.604 0 50 CJAA Cc1cccc(Cl)c1OCCCCN1CCC(C)CC1 5102263 VFKHFQNVWSCERI-UHFFFAOYSA-N 295.854 4.539 0 50 CJAA CC[C@H](NC(=S)Nc1ccc(C)cc1)c1ccc(C)cc1 6938710 NGSMPOBTZYHNHG-KRWDZBQOSA-N 298.455 4.741 0 50 CJAA Cc1c(F)ccc(NC(=O)OCc2ccccc2)c1Cl 575442699 JRTLYTZVUVLJLI-UHFFFAOYSA-N 293.725 4.536 0 50 CJAA Cc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 64159 MOUZICNKNGGSKY-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA Cc1cc2c(=O)oc(-c3ccc(C(C)(C)C)cc3)nc2s1 314310 SKVKSTPOVNCYFP-UHFFFAOYSA-N 299.395 4.522 0 50 CJAA C[C@H](SCc1nc2ccccc2[nH]1)c1ccccc1 559870 BXHAMPZVHOLYTC-LBPRGKRZSA-N 268.385 4.557 0 50 CJAA Cc1c(Cl)cccc1NC(=S)Nc1cccc(F)c1 619147 BSNUNJBXPKBSQT-UHFFFAOYSA-N 294.782 4.596 0 50 CJAA Cc1ccc(C)c(N[C@H](C)c2nnc(-c3cccs3)o2)c1 127894775 DPEKCNRHZXHAFK-GFCCVEGCSA-N 299.399 4.588 0 50 CJAA c1ccc(-c2cc(N3CCCC3)c3ccccc3n2)cc1 18157863 YTUIYBMAIYEAER-UHFFFAOYSA-N 274.367 4.502 0 50 CJAA Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)O)c2c1 323651 HAASHOWNRBQQMV-UHFFFAOYSA-N 291.350 4.525 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2)cc1 373269 MFJXTDPBAILXBH-LSDHHAIUSA-N 297.398 4.606 0 50 CJAA c1ccc(-c2ccc(-n3cnc4ccccc43)cc2)cc1 440714 MZRJOJWEWARGGU-UHFFFAOYSA-N 270.335 4.693 0 50 CJAA CSc1cccc(CN2CCCC[C@H]2c2ccccn2)c1 72143749 IKTARJPZZSRYSF-SFHVURJKSA-N 298.455 4.531 0 50 CJAA FC(F)(F)c1ccc(OCc2ccccc2)c(Cl)c1 95733766 QJTDJXSMDQRQJG-UHFFFAOYSA-N 286.680 4.938 0 50 CJAA COc1cc(C)c(CNc2ccc(C)c(C)c2)cc1C 183635 WEMLLSIKKRULRF-UHFFFAOYSA-N 269.388 4.541 0 50 CJAA CC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 338815 KUXRGLGGGFFFGQ-UHFFFAOYSA-N 264.246 4.575 0 50 CJAA in-vitro C[C@H](Oc1ccccc1Cl)C(=O)c1cccc(Cl)c1 467168 YYJCDVPSNVKXTK-JTQLQIEISA-N 295.165 4.644 0 50 CJAA CCCc1ccc([C@@H](C)NC(=O)c2ccc(C)s2)cc1 473293 KVGJMDLZLVMFRN-CYBMUJFWSA-N 287.428 4.500 0 50 CJAA CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C 1719908 ZGIGZINMAOQWLX-NCZFFCEISA-N 264.409 4.969 0 50 CJAA in-vitro Cc1ccc(-c2c(C(=O)N3CCCCC3)csc2C)cc1 16603193 DEBXVOYEVKDGFB-UHFFFAOYSA-N 299.439 4.658 0 50 CJAA Oc1ccc(Cl)cc1-c1ccc(F)c(C(F)(F)F)c1 228477583 LZTJPAXLZDEPDV-UHFFFAOYSA-N 290.643 4.871 0 50 CJAA Cc1ccc(N[P@@](C)(=O)Oc2ccccc2)c(C)c1 282022 PWDQHWPCVKDLNF-IBGZPJMESA-N 275.288 4.617 0 50 CJAA O=C(/C=C\c1ccccc1)Nc1ccc2c3c(cccc13)CC2 22108342 DAGUGQHDMKIAPI-ZROIWOOFSA-N 299.373 4.590 0 50 CJAA CC(C)c1cc(Cl)c2cc(Br)ccc2n1 32099255 CAXBASWOHWJJMH-UHFFFAOYSA-N 284.584 4.774 0 50 CJAA in-vitro C[C@]12CCC[C@@H]1[C@H]1CCC3=C[C@@H](O)CC[C@]3(C)[C@@H]1CC2 253596584 SWKKWQJKXGIFGE-BVPSZOQCSA-N 274.448 4.700 0 50 CJAA C[C@H](CCCC(C)(C)O)NC1CCC(C(C)(C)C)CC1 279619 PHNQJFXWUYGWRC-QQFBHYJXSA-N 283.500 4.511 0 50 CJAA O=C(Nc1ccc(Cl)cc1)c1ccccc1C(F)(F)F 2964037 KVJLDKOIXDFKDD-UHFFFAOYSA-N 299.679 4.611 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC=C4CCCC[C@@]43C)[C@H]1CCC2=O 36088155 AFGDPPHTYUQKOF-RFLLJTPXSA-N 272.432 4.908 0 50 CJAA Cc1ccccc1NC(=O)Oc1ccc(C(C)(C)C)cc1 410326 KPCFWDPQCOUGBU-UHFFFAOYSA-N 283.371 4.903 0 50 CJAA CCCCn1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S 3249329 DLPQZMFBSJUWGB-UHFFFAOYSA-N 289.448 4.705 0 50 CJAA COc1cccc2c(C)cc(NC3CCC(C)CC3)nc12 16670995 BVQCKAPFBGMPHF-UHFFFAOYSA-N 284.403 4.542 0 50 CJAA Cc1cccnc1-c1ccc2oc(-c3cccs3)nc2c1 32576436 HTIULKXGKVKOTC-UHFFFAOYSA-N 292.363 4.927 0 50 CJAA C[C@H]1CC2(C[C@H](C)C1=CC1([Si](C)(C)C)CC1)OCCO2 169829242 OSWRMIOOUYBUEL-KBPBESRZSA-N 294.511 4.594 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](F)CC[C@]43C)[C@H]1CCC2=O 257346300 XSBKZRQOPNVGLF-FONIOUKFSA-N 292.438 4.936 0 50 CJAA Cc1scc(CNc2ccc(Cl)cc2)c1C 1650740901 ASBUVYYMUTXBGJ-UHFFFAOYSA-N 251.782 4.630 0 50 CJAA CC(C)(C)c1ccc(C(=O)Nc2ccccc2Cl)cc1 12485 PFKHLXGGIWJUPL-UHFFFAOYSA-N 287.790 4.890 0 50 CJAA Clc1ccc(-c2nnc(-c3ccccc3Cl)o2)cc1 212037 LLQDLOAMOQIOGT-UHFFFAOYSA-N 291.137 4.710 0 50 CJAA O=C(Nc1ccc(F)cc1)Nc1c(Cl)cccc1Cl 398085 AIXRDMFQBQUJCR-UHFFFAOYSA-N 299.132 4.777 0 50 CJAA Cc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2Cl)o1 443301 LWNAIJVPBNFMBC-BQYQJAHWSA-N 296.153 4.547 0 50 CJAA CC(C)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 452320 FCVKLPMQEMYJCP-UHFFFAOYSA-N 296.395 4.558 0 50 CJAA CCC(CC)c1nc2ccccc2n1Cc1ccccc1 572596 XUCFVUQOMZYVAS-UHFFFAOYSA-N 278.399 4.988 0 50 CJAA Oc1ccc(-c2ccc(Cl)cc2Cl)cc1F 65341074 PBUGWWVOYDZJLV-UHFFFAOYSA-N 257.091 4.505 0 50 CJAA in-vitro Cc1ccc2nc3c(nc2c1)-c1cccc2cccc-3c12 146408 FEBHQCJWEFRRBQ-UHFFFAOYSA-N 268.319 4.739 0 50 CJAA in-vitro CCOc1ccc(C(=O)Nc2ccccc2C(C)(C)C)cc1 466929 SRAXHWQXPZSEER-UHFFFAOYSA-N 297.398 4.635 0 50 CJAA CC[C@H](C)NCCCCOc1ccc(C(C)(C)C)cc1C 2822012 BUHPXDNDPMCNNS-INIZCTEOSA-N 291.479 4.840 0 50 CJAA CSc1nc(-c2ccccc2)c(-c2ccccc2)o1 4516624 PFUQBWRZKDFUHL-UHFFFAOYSA-N 267.353 4.731 0 50 CJAA COc1ccc(Nc2cc(C)nc3ccc(Cl)cc23)cc1 6201052 CAAWGRYEDLTRTF-UHFFFAOYSA-N 298.773 4.949 0 50 CJAA Cc1c(Cl)cccc1NC(=O)C1[C@H]2CCC=CCC[C@H]12 13562522 LBCRDZMSJMKMCO-STQMWFEESA-N 289.806 4.579 0 50 CJAA Cc1cc(C(=O)N2CCC(C)CC2)sc1-c1ccccc1 16604399 XBMSPWDMZMEVFB-UHFFFAOYSA-N 299.439 4.596 0 50 CJAA CCO/C=C/C[C@]1(C)CC[C@@H](C(C)C)[C@@]12COC(C)(C)O2 43762869 VZLBZWCZYYBTDK-IBMQMENBSA-N 296.451 4.521 0 50 CJAA CCc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1 4840940 QZOJHFIXKPLMCK-UHFFFAOYSA-N 293.288 4.520 0 50 CJAA CSc1ccc(NCc2cc(-c3ccccc3)no2)cc1 1875257387 YALNGAAIIRENFZ-UHFFFAOYSA-N 296.395 4.676 0 50 CJAA C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@H]3[C@H]1CC2 257346074 QENZOBLYOJSARN-SBYMSKKQSA-N 260.421 4.598 0 50 CJAA CC(C)c1ccc(SCCc2ccncc2)cc1 270998 NUZGRBGEGXXEIY-UHFFFAOYSA-N 257.402 4.540 0 50 CJAA Cc1[nH]c2ccccc2c1-c1csc(-c2ccncc2)n1 103902 YRNQLGPOHOMGHY-UHFFFAOYSA-N 291.379 4.662 0 50 CJAA CCc1ccc(CCC(=O)Nc2ccc3ccccc3c2)o1 540249 XGEWIQDFSGOFGS-UHFFFAOYSA-N 293.366 4.567 0 50 CJAA COc1ccccc1/C=C/c1nc2ccccc2n1C(C)C 3904663 SPHQDKFQEZPBHA-OUKQBFOZSA-N 292.382 4.796 0 50 CJAA Cc1cccc([C@H]2CCCN2C(=O)Nc2ccccc2C)c1 36621127 JLKWWJMWBZHJDE-GOSISDBHSA-N 294.398 4.672 0 50 CJAA C[C@@H]1O[C@@H]2c3cccc4cccc(c34)[C@H]2N1c1ccccc1 248009326 IOLVBAMCRSDABM-CJMONDIMSA-N 287.362 4.818 0 50 CJAA CCN(C(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1 60705 JUYKPNJJGNXTTF-UHFFFAOYSA-N 281.399 4.651 0 50 CJAA Cc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1C 362254 KAUCMMPASAHFCN-UHFFFAOYSA-N 273.763 4.518 0 50 CJAA Cc1ccc(C(C)C)cc1NC(=O)Nc1ccccc1F 398274 GNYAEXFTFWZSGS-UHFFFAOYSA-N 286.350 4.902 0 50 CJAA Clc1ccc(SCCc2ccccn2)cc1Cl 440456 HJAGGJKNZKSQRV-UHFFFAOYSA-N 284.211 4.723 0 50 CJAA C/C(=C\c1ccccc1)C(=O)Nc1ccc(F)c(Cl)c1 4549469 HKCKABNQTVHCPU-PKNBQFBNSA-N 289.737 4.521 0 50 CJAA CCCCN[C@H](CCc1ccccc1)c1ccccc1 95831421 YMRKFCXFMWIJBK-LJQANCHMSA-N 267.416 4.750 0 50 CJAA Cc1ccc(NC(=O)c2cccc3ccccc23)cc1C 265229 GTLVHZVRNUPJQK-UHFFFAOYSA-N 275.351 4.709 0 50 CJAA CCN(CC)CCCCCCOc1cccc(Cl)c1 2880433 BADAAZRNCOHMOX-UHFFFAOYSA-N 283.843 4.621 0 50 CJAA c1ccc2c(c1)N[C@H](CC1CCCCC1)[C@@H]1CCCO[C@@H]21 601008683 LAZJMSLYINVMJG-UHOSZYNNSA-N 285.431 4.919 0 50 CJAA Cc1ccc2oc(-c3ccc(Br)cc3)nc2c1 454665 IAAUTOVDFQXQLR-UHFFFAOYSA-N 288.144 4.566 0 50 CJAA Nc1csc2nc(-c3ccccc3)cc(C(F)(F)F)c12 169808514 XYAAJLBJRTUSJT-UHFFFAOYSA-N 294.301 4.564 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@@H]1CCC2=O 253615105 YJDYCULVYZDESB-JMHGAPFMSA-N 274.448 4.988 0 50 CJAA C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)CC[C@H](O)[C@H]12 254308090 LFYXIRUBYZVZTH-TVRUUFEMSA-N 276.464 4.780 0 50 CJAA Cc1ccc(OCCCCSC(C)C)c(C)c1 2885531 BJSUDGBRYOZDSW-UHFFFAOYSA-N 252.423 4.604 0 50 CJAA CCOC(=O)c1cccc(Oc2ccc(Cl)cc2C)c1 4105336 NYTTZZBJSFJEPB-UHFFFAOYSA-N 290.746 4.617 0 50 CJAA C[C@H](c1ccccc1)n1c(C2CC2)nc2ccccc21 4385589 OQLNHWJAKCKXBD-CYBMUJFWSA-N 262.356 4.523 0 50 CJAA Cc1sc2ncnc(-c3cccc4cccnc34)c2c1C 32516032 WFQIUZLVWSCXFM-UHFFFAOYSA-N 291.379 4.523 0 50 CJAA CC1(C)[C@@]2(c3ccccc3)[C@H]3C=C[C@H]3[C@@]12c1ccccc1 253590594 CHKJVZRGMOCLPQ-NZXJAIKPSA-N 272.391 4.718 0 50 CJAA Cc1ccc(CSc2nc3cc(Cl)ccc3[nH]2)cc1 443960 HVKKWJPGCZDSNQ-UHFFFAOYSA-N 288.803 4.817 0 50 CJAA Oc1ccc(Oc2cccc(Oc3ccc(O)cc3)c2)cc1 2512209 CJLPIPXJJJUBIV-UHFFFAOYSA-N 294.306 4.682 0 50 CJAA in-vitro c1cncc(CS[C@H]2CCSc3ccccc32)c1 2325741772 VLYLQODWLMQTSA-HNNXBMFYSA-N 273.426 4.552 0 50 CJAA CCCCOC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 1770709 URYDHLFQQNXRRT-UHFFFAOYSA-N 295.688 4.707 0 50 CJAA Cc1ccccc1-c1cc(C(=O)O)c2ccc(C)c(C)c2n1 3756207 AOPLYPMRZWCKSA-UHFFFAOYSA-N 291.350 4.525 0 50 CJAA C[C@H]1CC[C@@H](C)c2c1[nH]c1c(Br)cccc21 675076328 NMTNSUWCZPWQMN-BDAKNGLRSA-N 278.193 4.931 0 50 CJAA CC(C)CC(CC(C)C)NCc1cccc(O)c1Cl 1473981528 FZGFGXMHEFJEPA-UHFFFAOYSA-N 283.843 4.596 0 50 CJAA Cc1oc2cc3oc(=O)ccc3cc2c1-c1ccccc1 95159 CWOCLHKJPMDDHJ-UHFFFAOYSA-N 276.291 4.515 0 50 CJAA biogenic Cc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1C 385238 FYZGPICWIJVNJA-UHFFFAOYSA-N 293.288 4.575 0 50 CJAA c1ccc(-c2cc(-c3ccccn3)nn2-c2ccccc2)cc1 392579 PXLGJISHRHXACS-UHFFFAOYSA-N 297.361 4.601 0 50 CJAA Fc1ccc(CSc2nc3ccccc3[nH]2)c(Cl)c1 613558 NROPPJSWZYRAAJ-UHFFFAOYSA-N 292.766 4.648 0 50 CJAA CC(C)(C)Sc1ccc2nc(-c3ccccc3)cn2c1 22018408 AYBIQPOJWSQVLD-UHFFFAOYSA-N 282.412 4.892 0 50 CJAA Cc1ccc(-c2cc(C(=O)O)cc(C(F)(F)F)c2)cc1F 65350098 GKYADOUZTBGAPJ-UHFFFAOYSA-N 298.235 4.518 0 50 CJAA in-vitro CCCCOc1cc(C(F)(F)F)ccc1Cl 95738581 IXJBZOUVTMNWAY-UHFFFAOYSA-N 252.663 4.538 0 50 CJAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](C)c1ccccc1 101013474 HZQGVIGDGRFMNJ-JOCBIADPSA-N 288.431 4.794 0 50 CJAA C1=C(C2=C[C@@H]3CC[C@@H]4CC[C@@H]2[C@@H]34)[C@@H]2CC[C@@H]3CC[C@@H]1[C@H]32 222056463 CHNDIBFBKLOVKW-FEOPAKTCSA-N 266.428 4.971 0 50 CJAA C[C@H]1C[C@@H](C)Cc2c1[nH]c1c(Br)cccc21 675076470 OBAFIZYQCXWAOS-BDAKNGLRSA-N 278.193 4.616 0 50 CJAA CC(C)(C)c1cccc(-c2cc(C=O)ccc2F)c1 725269024 BXCODSZENLTVNB-UHFFFAOYSA-N 256.320 4.603 0 50 CJAA CCc1cccc(C)c1NC(=O)c1cc2ccccc2o1 133058 AWXFMLJKQGEHCW-UHFFFAOYSA-N 279.339 4.556 0 50 CJAA CCc1cccc(C)c1NC(=O)/C=C/c1ccccc1Cl 456681 ISWCCTLBFPYKMQ-VAWYXSNFSA-N 299.801 4.863 0 50 CJAA CCCCCn1c(C)nc2cc(Cl)c(Cl)cc21 2895883 ZJVZQTFOPUSPJB-UHFFFAOYSA-N 271.191 4.842 0 50 CJAA C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H](F)CC[C@H]12 5276391 VHTNEZALNNIBCQ-KFZCHHPSSA-N 292.438 4.936 0 50 CJAA CC(C)(Cl)CN(Cc1ccccc1)Cc1ccccc1 95811157 UVBCCUYENYVTKO-UHFFFAOYSA-N 287.834 4.706 0 50 CJAA CCCCN(CCCC)C(=O)Nc1ccc(C)cc1C 2170914 YDJQZYQGJJCDEA-UHFFFAOYSA-N 276.424 4.738 0 50 CJAA Cc1ccc(F)cc1NC(=O)c1cccc2ccccc12 6743174 KSRAEXPQUWVCII-UHFFFAOYSA-N 279.314 4.540 0 50 CJAA Cc1cccc(OCCCCCSC(C)C)c1C 22781895 ZHRWZFAUQCQZKC-UHFFFAOYSA-N 266.450 4.994 0 50 CJAA COc1c(-c2ccc(F)cc2)sc2ccccc12 71780668 UDMYSCRIEVPLKG-UHFFFAOYSA-N 258.317 4.716 0 50 CJAA C[C@]12CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 101125785 TTYWRTKFJILMKA-KJGIYEQRSA-N 260.421 4.598 0 50 CJAA FC(F)(F)c1ccc(Cl)c(OC2CCCC2)c1 261494103 PXTGULOOHVGQHW-UHFFFAOYSA-N 264.674 4.680 0 50 CJAA COc1cc(C)c(CNc2cc(C)cc(C)c2)cc1C 183586 TUKMUJPXBCVRCZ-UHFFFAOYSA-N 269.388 4.541 0 50 CJAA CC(C)(C)c1ccc(OC(=O)/C=C/c2ccccc2)cc1 281616 SKHRVWGOMGUZNC-NTEUORMPSA-N 280.367 4.603 0 50 CJAA c1ccc(Nc2nc3c(s2)CCc2ccccc2-3)cc1 3165440 YBHAKSVDEJAJSA-UHFFFAOYSA-N 278.380 4.652 0 50 CJAA CCCCCCC(=O)Nc1c2c(nc3ccccc13)CCC2 3878309 HGIOGAUMUFBRAP-UHFFFAOYSA-N 296.414 4.632 0 50 CJAA Cc1cc(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 4046870 CFYTYPSAZSRENG-UHFFFAOYSA-N 290.318 4.823 0 50 CJAA biogenic Cc1ccc2c(c1)CN(C1CCC1)C[C@@H](c1ccsc1)O2 12167023 PHCWVJRZTGHWNP-SFHVURJKSA-N 299.439 4.545 0 50 CJAA Cc1ccc(-c2nc(N)sc2-c2ccccc2)cc1C 453194 LWBBUCGSHRGUKW-UHFFFAOYSA-N 280.396 4.676 0 50 CJAA O=C(Nc1ccccc1Cc1ccccc1)c1ccccc1 3473594 PGNSABWKUFHEGK-UHFFFAOYSA-N 287.362 4.530 0 50 CJAA S=c1scc(-c2ccccc2)n1NCc1ccccc1 15768514 IPSMJTZRIMGQGS-UHFFFAOYSA-N 298.436 4.690 0 50 CJAA Cc1cccc2[nH]c(-c3ccc([C@@H]4CCCCO4)s3)nc12 67724592 AFMDJQCAXSONPP-ZDUSSCGKSA-N 298.411 4.841 0 50 CJAA CCCC[Sn](CCCC)CCCC 169748512 PIILXFBHQILWPS-UHFFFAOYSA-N 290.059 4.882 0 50 CJAA in-vivo COc1ccc(CNc2ccc(F)cc2C)c2ccccc12 267263 VGJDYLSVRJTPGJ-UHFFFAOYSA-N 295.357 4.908 0 50 CJAA Clc1ccccc1-c1noc(-c2ccccc2Cl)n1 296017 IDTXASRHPBHQAC-UHFFFAOYSA-N 291.137 4.710 0 50 CJAA CC(C)c1ccc([C@H]2CCC[C@@H](CC(=O)O)C2)cc1 395767 VUFRXPPRTZOMME-CJNGLKHVSA-N 260.377 4.559 0 50 CJAA Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1529471 IZUPBVBPLAPZRR-UHFFFAOYSA-N 266.338 4.659 0 50 CJAA biogenic,in-man O=C(Nc1ccccc1Cl)c1scc2c1CCCC2 91610 DBTFFMREUWTRCQ-UHFFFAOYSA-N 291.803 4.533 0 50 CJAA CCC(=O)Nc1nc2c(s1)CCCCCCCCCC2 470717 FOQMPTLMORXYOF-UHFFFAOYSA-N 294.464 4.711 0 50 CJAA CCC[C@H](C)O[P@@](=O)(O[C@H](C)CCC)c1ccccc1 254352251 ZLQURVBEEVWSPF-QVDMIQRCSA-N 298.363 4.915 0 50 CJAA CC(C)(O)c1ccc(-c2cnc(-c3ccccc3)s2)cc1 1875329565 CXPCBCXQBNLZOZ-UHFFFAOYSA-N 295.407 4.705 0 50 CJAA c1ccc(C2=Nc3ccccc3Oc3ccccc32)cc1 87483 CGNUUPFVHAWXPI-UHFFFAOYSA-N 271.319 4.961 0 50 CJAA Nc1ccc(-c2nc(-c3ccccc3)c3ccccc3n2)cc1 233269 WEROHEHOBCONLN-UHFFFAOYSA-N 297.361 4.546 0 50 CJAA O=C(c1ccc(Cl)cc1)c1c[nH]cc1-c1ccccc1 340689 DDHSEXGSZAHIIZ-UHFFFAOYSA-N 281.742 4.566 0 50 CJAA aggregator CC(C)N(C(=O)Nc1ccccc1Cl)C1CCCCC1 399420 CRUNGSTWBLKQBH-UHFFFAOYSA-N 294.826 4.915 0 50 CJAA O=C(CCNc1ccc(Cl)cc1)c1ccc(Cl)cc1 2519783 FDASDCVLXFWBFE-UHFFFAOYSA-N 294.181 4.678 0 50 CJAA CC[C@H](NC(=S)Nc1ccc(C)cc1C)c1ccccc1 6938770 CEXDZHCGWOJJTR-INIZCTEOSA-N 298.455 4.741 0 50 CJAA Cc1cccc(NC(=O)c2ccccc2SC(C)C)c1 8478364 TYDVWTRCHNKXEU-UHFFFAOYSA-N 285.412 4.748 0 50 CJAA O=C(O)c1c(-c2ccc(C(F)(F)F)cc2)coc1C1CC1 725245261 BOQYUMCRNBKPLA-UHFFFAOYSA-N 296.244 4.541 0 50 CJAA CC(C)CSc1ccccc1-c1nc2ccccc2[nH]1 404608 IKBSWTZMWQXRMG-UHFFFAOYSA-N 282.412 4.978 0 50 CJAA O=C(Nc1ccccc1Cl)c1ccccc1C(F)(F)F 444232 CBVKYRGTGNCYLK-UHFFFAOYSA-N 299.679 4.611 0 50 CJAA Cc1ccc(C)c(OCCCOc2cc(C)ccc2C)c1 2880374 KOWGJVKUFFVJJK-UHFFFAOYSA-N 284.399 4.768 0 50 CJAA in-vitro Cc1ccccc1NC(=O)Nc1cccc(Cl)c1Cl 2882291 AHGYHPGSUFJRIB-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA Clc1ccc(CN2CCc3ccccc3C2)c(Cl)c1 19537556 JTZBCANVKZZGEK-UHFFFAOYSA-N 292.209 4.552 0 50 CJAA C[C@]12CC[C@H](O)[C@@H]1[C@@H]1CC[C@H]3CCCC[C@]3(C)[C@@H]1CC2 39941872 LFYXIRUBYZVZTH-JCTPFYOHSA-N 276.464 4.780 0 50 CJAA Clc1cccc(OCc2ccccc2)c1Br 95218047 PYMNALXACCNYEN-UHFFFAOYSA-N 297.579 4.682 0 50 CJAA CCCc1nc(C)c(NC(=O)[C@@H](C)[C@@H](C)C(C)(C)C)s1 1585409829 RAWVSMHZBKXGQT-WDEREUQCSA-N 296.480 4.661 0 50 CJAA O=C(c1ccccc1)c1coc2c1cc(O)c1ccccc12 285569 AZPQSBNSJXEOHR-UHFFFAOYSA-N 288.302 4.523 0 50 CJAA Cc1cccc(OCCOCC[C@H]2CCC[C@H](C)C2)c1 3003380 VHSYBFSFAXYKQL-DOTOQJQBSA-N 276.420 4.607 0 50 CJAA Cc1cc(O)cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)c1 65340653 CXIJLFQYWPXMMG-UHFFFAOYSA-N 299.370 4.715 0 50 CJAA Cc1ccc(C)c(-c2csc(-c3ccc(O)cc3)n2)c1 1170872 CKEWNNBRUNSOAY-UHFFFAOYSA-N 281.380 4.800 0 50 CJAA Cc1cc(C=O)c(OCc2ccccc2)c(C(C)(C)C)c1 2878077 SHWFVINFGHFMSK-UHFFFAOYSA-N 282.383 4.684 0 50 CJAA CCCCc1ccc(NC(=O)N2[C@@H](C)CCC[C@H]2C)cc1 3086107 WCOXGIJCINOTLX-GASCZTMLSA-N 288.435 4.824 0 50 CJAA O=Cc1cc(Cl)c(-c2ccc(F)c(F)c2)c(Cl)c1 114356735 XJYLXNDRCXDORW-UHFFFAOYSA-N 287.092 4.751 0 50 CJAA COc1ccc(CNc2ccc(F)c(F)c2)c2ccccc12 280303 RZVIDWXYARILMY-UHFFFAOYSA-N 299.320 4.739 0 50 CJAA Cc1cccc(NC(=O)c2cccc(Cl)c2Cl)c1C 310008 VVUFPRMWCHWQND-UHFFFAOYSA-N 294.181 4.863 0 50 CJAA Cc1cc(OC(=O)Nc2ccc(Cl)cc2)ccc1Cl 400193 KCCBUHCZJWOJGV-UHFFFAOYSA-N 296.153 4.913 0 50 CJAA Cc1cccc(NC(=O)Nc2cccc(Cl)c2C)c1 401506 YUMGKDLIYNUQSC-UHFFFAOYSA-N 274.751 4.601 0 50 CJAA CCCCN(CC)C(=O)Nc1c(Cl)cccc1Cl 2171733 MOSFUKHTSGBUAZ-UHFFFAOYSA-N 289.206 4.647 0 50 CJAA Cc1cc(OCCCN2CCC(C)CC2)cc(C(C)C)c1 3001764 QWOJVBGKUHZQIW-UHFFFAOYSA-N 289.463 4.619 0 50 CJAA Cc1[nH]c2ccccc2c1NC(=O)C[C@@H](C)CC(C)(C)C 1875320696 VOHZKJLCXNTIPW-GFCCVEGCSA-N 286.419 4.877 0 50 CJAA CC(C)c1ccc(/C=C/C(=O)NCCC2=CCCCC2)cc1 996939 YXWSTVFSUJGQGA-JLHYYAGUSA-N 297.442 4.830 0 50 CJAA CC[C@@H](NC(=S)Nc1ccc(C)cc1C)c1ccccc1 6940625 CEXDZHCGWOJJTR-MRXNPFEDSA-N 298.455 4.741 0 50 CJAA Cc1ccc([C@@H](C)CCCC2=CCC(=O)CC2)cc1 45071651 XLIQGOSWLRYSLD-HNNXBMFYSA-N 256.389 4.948 0 50 CJAA CC[C@H](c1ccccc1)[C@H]1CCCN1C(=O)/C=C(\C)C1CC1 254527281 VMJBYPPISLKJBZ-AWHXWDPHSA-N 297.442 4.528 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C=CCC[C@@]43C)[C@H]1CC[C@@H]2O 257359141 YPWLKPQPRGJOML-LPJTWDLVSA-N 274.448 4.556 0 50 CJAA C[C@H](NCc1cccc(C(F)F)c1)c1ccncc1Cl 1615538027 PYWSRKYUMVOGFR-JTQLQIEISA-N 296.748 4.523 0 50 CJAA CC(C)(C)c1ccc(C(=O)Oc2ccccc2Cl)cc1 38627 NWFWQFDXWMRONX-UHFFFAOYSA-N 288.774 4.857 0 50 CJAA Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(C)c1 300997 HOAAFQOXTJKOTK-UHFFFAOYSA-N 294.181 4.863 0 50 CJAA C=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 253499746 MYVNEGIKJOXOIB-VYMYIBDJSA-N 282.427 4.851 0 50 CJAA biogenic Oc1cccnc1SC(c1ccccc1)c1ccccc1 1875334608 WWVAWDSAZQQVTH-UHFFFAOYSA-N 293.391 4.669 0 50 CJAA Cc1c(C)c2ccc(O[C@H](C)c3ccccc3)cc2oc1=O 305331 QFJGCDWXDUDFAD-CQSZACIVSA-N 294.350 4.550 0 50 CJAA CCO[C@@H]1c2ccccc2N[C@@H](c2ccccc2)C1(C)C 349830 KHTYNLROBTUVKB-ZWKOTPCHSA-N 281.399 4.957 0 50 CJAA Cc1ccc(C(=O)Nc2ccccc2Cl)c(Cl)c1 458292 XJWACFRGXJQJMU-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA Cc1ccc(Nc2nc(-c3cccnc3)cs2)cc1C 612752 YYQJMUZUTIQOHV-UHFFFAOYSA-N 281.384 4.566 0 50 CJAA Cc1ccc(-c2cc(C(=O)O)c3cc(C)ccc3n2)c(C)c1 874670 SDACGHUQBLGBNS-UHFFFAOYSA-N 291.350 4.525 0 50 CJAA Cc1cccc([C@@H](C)NC2(c3ccccc3)CCC2)c1 170592241 ICMOGOXYIHYNIM-MRXNPFEDSA-N 265.400 4.725 0 50 CJAA C[P@@](=O)(Nc1ccccc1F)Oc1ccc(Cl)cc1 203260 KNIFOLSDHROLRZ-IBGZPJMESA-N 299.669 4.793 0 50 CJAA O=C(Nc1ccccc1Cl)c1cccc(C(F)(F)F)c1 370851 LGLZYBDPLHNHFG-UHFFFAOYSA-N 299.679 4.611 0 50 CJAA Cc1c(Cl)cccc1NC(=O)Nc1ccccc1Cl 399298 QQCPBPXNZYCJOW-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA CCc1cccc(C)c1NC(=O)c1ccc2ccccc2c1 2997873 BQSUNFBZVWCOIW-UHFFFAOYSA-N 289.378 4.963 0 50 CJAA Cc1oc(-c2ccccc2)cc1-c1nnc(-c2ccco2)o1 12274775 PTFBBCXJAKRZRV-UHFFFAOYSA-N 292.294 4.565 0 50 CJAA CCCCn1c(Nc2ccc(OC)cc2)nc2ccccc21 13153269 VDWRGJTVCVIHSN-UHFFFAOYSA-N 295.386 4.589 0 50 CJAA Clc1cccc(-c2nnc(Nc3ccccc3)s2)c1 16134002 PLKJUCBNXALJLG-UHFFFAOYSA-N 287.775 4.602 0 50 CJAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)CCC[C@H]12 257345747 HYJCKUZQHKRNIK-RTAVLQBUSA-N 276.464 4.780 0 50 CJAA CC(=O)Oc1c(C(C)C)cc(Br)cc1C(C)C 616568157 HIIWQWFHDXSDEL-UHFFFAOYSA-N 299.208 4.621 0 50 CJAA CC(C)(C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 163487 CRMOZXBRZYPTIB-UHFFFAOYSA-N 280.582 4.631 0 50 CJAA CCCOC(=O)Nc1c(C(C)C)cccc1C(C)C 2167556 VROVDGHHOWODJO-UHFFFAOYSA-N 263.381 4.892 0 50 CJAA CC[C@@H](NC(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1 2761440 GEZZTGAKOGSMQV-JIIJFUIFSA-N 299.801 4.621 0 50 CJAA CC(C)CC(=O)Nc1ccc2c(c1)oc1ccccc12 4538918 ZQFPAGTZYNFHDQ-UHFFFAOYSA-N 267.328 4.571 0 50 CJAA CC(C)NCc1ccc(-c2cc(Cl)ccc2Cl)o1 10436244 UBZILBONWIAPJX-UHFFFAOYSA-N 284.186 4.751 0 50 CJAA Cc1nnc(-c2ccccc2-c2ccc3[nH]ccc3c2)s1 67786556 OLNLQCHEERYUHI-UHFFFAOYSA-N 291.379 4.662 0 50 CJAA Fc1cc(Br)cc(Cl)c1OC1CCCC1 261493944 MIVTUFYGORCXPT-UHFFFAOYSA-N 293.563 4.563 0 50 CJAA CCCCOP(=O)(CCCC)OCCCC 1641069 JPGXOMADPRULAC-UHFFFAOYSA-N 250.319 4.613 0 50 CJAA CCN(CC)CCCCCCOc1c(C)cc(C)cc1C 2898647 QBUKEDCGEMGLLC-UHFFFAOYSA-N 291.479 4.893 0 50 CJAA CCc1cccc(NC(=O)c2cccc3ccccc23)c1 461595 HFTHIGKDEDRQHG-UHFFFAOYSA-N 275.351 4.655 0 50 CJAA CCN(CC)CCCCCCOc1ccc(Cl)cc1 2875153 DZFQVKGXTRQGAH-UHFFFAOYSA-N 283.843 4.621 0 50 CJAA Cc1ccc(CSCC[Si](C)(C)C)cc1C 725245424 HZFKCXXPNUGVKY-UHFFFAOYSA-N 252.499 4.875 0 50 CJAA O=C(Nc1ccccc1C1CC1)C12CC3CC(CC(C3)C1)C2 4653963 LSAJVFIGNWAAHO-UHFFFAOYSA-N 295.426 4.719 0 50 CJAA COc1ccccc1-c1nc2ccc(Cl)cc2s1 32593242 WJQMTFAAWJGXHE-UHFFFAOYSA-N 275.760 4.625 0 50 CJAA Cc1cccc(C)c1NC(=O)c1ccc(C(C)C)cc1 310735 KPPWPBHYBWYGJR-UHFFFAOYSA-N 267.372 4.679 0 50 CJAA Cc1nc2c3ccccc3n(CCc3ccccc3)c2s1 558708 FEJOUSXPCNHJDO-UHFFFAOYSA-N 292.407 4.802 0 50 CJAA C=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12 2080867553 MYVNEGIKJOXOIB-VDWQKOAOSA-N 282.427 4.851 0 50 CJAA FC(F)(F)c1cc(Cl)c2cccc(Cl)c2n1 156141 ILLBOMMZLXFMAY-UHFFFAOYSA-N 266.049 4.560 0 50 CJAA in-vitro CC1=CC(C)(C)N(C(=O)c2ccccc2)c2ccc(C)cc21 1026090 AXTKNDJFNLDOJE-UHFFFAOYSA-N 291.394 4.837 0 50 CJAA Cc1ccc(-c2noc(C34CC5CC(CC(C5)C3)C4)n2)cc1 4264167 GRXCUZZZLVZYSU-UHFFFAOYSA-N 294.398 4.513 0 50 CJAA Clc1c(-c2ccccc2)noc1-c1ccccc1 22016773 QKDLVLKLRRQFQF-UHFFFAOYSA-N 255.704 4.662 0 50 CJAA Clc1ccc2c(c1)Cc1cc(Cl)cc([C@@H]3CO3)c1-2 65748311 GVFBXSRAIWZONX-AWEZNQCLSA-N 277.150 4.636 0 50 CJAA in-vitro C[C@@]12CCC[C@@H]1[C@H]1CCC3=C[C@@H](O)CC[C@]3(C)[C@@H]1CC2 253596585 SWKKWQJKXGIFGE-IDOBQSHNSA-N 274.448 4.700 0 50 CJAA C[C@@]12CCC[C@H](C[C@H]3[C@@H]1CC[C@@]1(C)CCC[C@H]31)C2=O 257345965 NTOXLBGWBJNMLB-DFYGGBHCSA-N 260.421 4.598 0 50 CJAA C[C@@H](Nc1cccc2cc[nH]c12)[C@@H]1C[C@H]1c1ccccc1 670157236 NDKXWCWWPRFEBO-COXVUDFISA-N 276.383 4.772 0 50 CJAA CN(C)Cc1cccc(Sc2cccc(Cl)c2)c1 2526692 ZGOKDMHLJWXQNB-UHFFFAOYSA-N 277.820 4.553 0 50 CJAA CCc1cccc(CC)c1NC(=O)c1ccccc1Cl 145135 ZFEHRZLPWJWOGZ-UHFFFAOYSA-N 287.790 4.717 0 50 CJAA CCCOc1ccc(Cl)cc1CNc1ccccc1 2838507 UTXMVKNDYAJORK-UHFFFAOYSA-N 275.779 4.741 0 50 CJAA COc1ccc(/C=C2/c3ccccc3-c3cccnc32)cc1 3998832 UUHSQQIZZZFJEQ-UYRXBGFRSA-N 285.346 4.660 0 50 CJAA CCc1ccccc1NC(=O)[C@@H](C)Sc1ccc(C)cc1 8011228 MCDUQUVWUQIEEV-CQSZACIVSA-N 299.439 4.677 0 50 CJAA CC(C)=CCC[C@H](C)CN1CCCC[C@H]1c1cccnc1 821260132 QBOAEZHLCIKPNZ-HKUYNNGSSA-N 286.463 4.991 0 50 CJAA COc1ccc(CNc2cc(Cl)ccc2C)cc1Cl 469787 MJDPRIASVBKDJV-UHFFFAOYSA-N 296.197 4.923 0 50 CJAA Cc1cc(C)c2c(c1)-c1cc(C)nn1[C@H](c1cccs1)N2 818058 SDULUBXHKUKINE-QGZVFWFLSA-N 295.411 4.509 0 50 CJAA Cc1cc(C)n2nc(-c3ccccc3)c(-c3ccccc3)c2n1 2488616 IJLMEETWUJLCHW-UHFFFAOYSA-N 299.377 4.680 0 50 CJAA CC1(CCC2SCCCS2)SCCCS1 4533302 FKSCPQKEKRVWRD-UHFFFAOYSA-N 280.549 4.549 0 50 CJAA CC12CC3(C)SC(C)(CC(C)(S1)S3)S2 5765989 HUWTULKGEASRFA-UHFFFAOYSA-N 264.506 4.605 0 50 CJAA Cc1cccc([C@H](C)NC2(c3ccccc3)CCC2)c1 170592242 ICMOGOXYIHYNIM-INIZCTEOSA-N 265.400 4.725 0 50 CJAA CC1=CC=CC(=CC=C2C(C)=Nc3ccc(F)cc32)N1C 1857525191 OJNWHNCXEZXWMB-UHFFFAOYSA-N 280.346 4.604 0 50 CJAA CC(C)C[C@@H](N(C)C)C1(c2ccc(Cl)cc2)CCC1 4759 UNAANXDKBXWMLN-MRXNPFEDSA-N 279.855 4.738 0 50 CJAA biogenic,world CC[C@@H](C)c1ccc(NC(=O)COc2cccc(C)c2)cc1 442191 RRLUYWOMFOJTQT-OAHLLOKOSA-N 297.398 4.526 0 50 CJAA CCCCc1ccc(NC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 3086108 WCOXGIJCINOTLX-GJZGRUSLSA-N 288.435 4.824 0 50 CJAA Cc1ccc([C@@H](C)N(C)Cc2cc(O)ccc2Cl)cc1 1167038293 NNYHRQJBPCDNNE-CYBMUJFWSA-N 289.806 4.547 0 50 CJAA Brc1ccc2sc3ccccc3c2c1 61487 IJICRIUYZZESMW-UHFFFAOYSA-N 263.159 4.817 0 50 CJAA CCCC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1 444705 KKLIRGYHEBRBGG-UHFFFAOYSA-N 294.354 4.542 0 50 CJAA CSc1ccccc1NC(=O)c1oc2ccccc2c1C 1053832 NTAJAJQNWMERCX-UHFFFAOYSA-N 297.379 4.715 0 50 CJAA CCCCn1c(-c2ccccc2)nc(=S)c2c1CCCC2 2106340 KKBXPHYDSIKSMT-UHFFFAOYSA-N 298.455 4.958 0 50 CJAA Clc1cccc(OCCCOc2cccc(Cl)c2)c1 2880398 KUKDSFHJQLZFPF-UHFFFAOYSA-N 297.181 4.841 0 50 CJAA Cc1nc(Sc2ccc(Cl)cc2)c2ccsc2n1 102249 PUNLVWOWJLNPTC-UHFFFAOYSA-N 292.816 4.804 0 50 CJAA Clc1ccccc1CSCc1nc2ccccc2[nH]1 104902 KNTHISZJGLCSDZ-UHFFFAOYSA-N 288.803 4.650 0 50 CJAA COc1cc(Cl)c(C)cc1NC(=O)CC1CCCCC1 315840 GJMZVUINBBURQC-UHFFFAOYSA-N 295.810 4.566 0 50 CJAA c1ccc(CSc2ccc3ccccc3n2)cc1 400030 SVGSEZUHJSTFHU-UHFFFAOYSA-N 251.354 4.527 0 50 CJAA c1ccc(C2=NN[C@H](c3ccc4ccccc4c3)S2)cc1 2076902 SEXSSAJYVDMHMT-SFHVURJKSA-N 290.391 4.537 0 50 CJAA O=Cc1cn(Cc2ccc3ccccc3c2)c2ccccc12 2597455 XOLTVVHOSWSNSH-UHFFFAOYSA-N 285.346 4.655 0 50 CJAA CCO[C@H](/C=C(\C)CCC=C(C)C)C/C(C)=C\C(=O)O 4976346 SYHZIWQDPDTBGP-WTRSMJFCSA-N 280.408 4.505 0 50 CJAA Clc1cccc(Cl)c1OCc1ccccc1 38537075 KPKWNVSAHAHCTE-UHFFFAOYSA-N 253.128 4.572 0 50 CJAA Cc1ccc(S[C@@H](C)C(=O)Nc2cc(C)cc(C)c2)cc1 471170 MYINBDMCNKLKBD-HNNXBMFYSA-N 299.439 4.731 0 50 CJAA CN(Cc1ccccc1Cl)Cc1ccccc1Cl 44124692 JLOJISJOCSMFIT-UHFFFAOYSA-N 280.198 4.625 0 50 CJAA Cc1cc(Oc2cc(Cl)ccc2CN)ccc1Cl 109977412 LIVQMOJBTZVVDO-UHFFFAOYSA-N 282.170 4.553 0 50 CJAA Cc1cccc2c(-c3ccc4ccccc4n3)c[nH]c12 139895860 FPKBNOVQNMJTEJ-UHFFFAOYSA-N 258.324 4.692 0 50 CJAA C[C@@H]1CC[C@@H](C)c2c1[nH]c1ccc(Br)cc21 675075549 AAMIKUZHKRWNLQ-RKDXNWHRSA-N 278.193 4.931 0 50 CJAA Cc1cc(C)cc(O[P@](C)(=O)Nc2ccc(F)cc2)c1 275297 FQTDYNKXUAXPMR-FQEVSTJZSA-N 293.278 4.756 0 50 CJAA Clc1ccc(-c2nc(-c3ccccc3Cl)no2)cc1 296020 WJUJQQHHXXMSQL-UHFFFAOYSA-N 291.137 4.710 0 50 CJAA CCc1ccc2cc(-c3cc(C)ccc3C)c(C=O)n2c1 3673104 YEWAONSHMSVSHH-UHFFFAOYSA-N 277.367 4.598 0 50 CJAA C[C@@]12CCC=CC1=CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 4533784 NINLAYUXSUKKHW-BQUOXIOCSA-N 270.416 4.684 0 50 CJAA Cc1cc(-c2ccccc2)n2nc(C)c(-c3ccccc3)c2n1 208596 KEXQKWJJPLZBQX-UHFFFAOYSA-N 299.377 4.680 0 50 CJAA CCC(=O)N1c2ccc(C)cc2[C@@H](c2ccccc2)C[C@@H]1C 1138491 PHVUTHATCRAWDL-DOTOQJQBSA-N 293.410 4.662 0 50 CJAA c1cc(Nc2cccc3ccccc23)cc(-n2cccn2)c1 2356149453 ATDCGSPVPCHPCQ-UHFFFAOYSA-N 285.350 4.769 0 50 CJAA Cc1cc(C)nc(Nc2ccc(Nc3ccccc3)cc2)n1 150124 KTYBUGYTQMNRLG-UHFFFAOYSA-N 290.370 4.581 0 50 CJAA CC(=O)n1c(C)c(-c2ccccc2)c2cc(Cl)ccc21 207297 RSOXECRZAVSPPJ-UHFFFAOYSA-N 283.758 4.930 0 50 CJAA Cc1ccc2c(c1)sc1nc(-c3ccc(F)cc3)cn12 433075 GJRZNZPBYIPUCF-UHFFFAOYSA-N 282.343 4.664 0 50 CJAA Cc1ccc(NC(=O)c2ccc(OCC(C)C)cc2)c(C)c1 447363 KSJYZXUMCSVYTN-UHFFFAOYSA-N 297.398 4.591 0 50 CJAA Clc1ccc(-c2csc(-c3cccnc3)n2)cc1 144797 KCFFGQZFWUERFK-UHFFFAOYSA-N 272.760 4.526 0 50 CJAA CCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 407980 JGJQYHBWTHQSPR-UHFFFAOYSA-N 262.393 4.580 0 50 CJAA CNCC[C@H](Oc1cccc2ccccc12)c1cccs1 1536779 ZEUITGRIYCTCEM-KRWDZBQOSA-N 297.423 4.631 0 50 CJAA biogenic,fda Brc1ccc(Nc2nccc3ccccc23)cc1 5572539 APUQLXVAEHCDRC-UHFFFAOYSA-N 299.171 4.741 0 50 CJAA Cc1ccc(C)c(NC(=O)N[C@H]2CCCc3ccccc32)c1 6727054 YYXLTTPSUZBYCU-KRWDZBQOSA-N 294.398 4.503 0 50 CJAA CC(C)=CCC[C@H](C)CN1CCCC[C@@H]1c1cccnc1 22023254 QBOAEZHLCIKPNZ-PKOBYXMFSA-N 286.463 4.991 0 50 CJAA C[C@H]1CCC[C@H](C)N1CCNc1cccc2ccccc12 71771285 GTGYTXLFDPHOCE-HOTGVXAUSA-N 282.431 4.515 0 50 CJAA C[Si](C)(C)[C@]12CCCCCCCCCC[C@@H]1O2 169827624 JNOUXUDFXSQSSB-LSDHHAIUSA-N 254.490 4.916 0 50 CJAA CCc1cccc(CC)c1NC(=O)O[C@@H]1CCCC[C@H]1C 397378 BCLSAOYCPHZGQU-CZUORRHYSA-N 289.419 4.939 0 50 CJAA CC(C)=CCC[C@@H](C)N(C=O)[C@H](C)CCC=C(C)C 2090273 DPLSPVPSCNGGTJ-IAGOWNOFSA-N 265.441 4.715 0 50 CJAA biogenic Clc1ccc(Nc2nc(-c3cccs3)cs2)nc1 2861307 OSWCDUQDLSLAGR-UHFFFAOYSA-N 293.804 4.664 0 50 CJAA aggregator O=Cc1ccc(-n2c3ccccc3c3ccccc32)cc1 33979862 RPHLDCKUUAGNAC-UHFFFAOYSA-N 271.319 4.596 0 50 CJAA Cc1ccc(NC(=O)Nc2ccc(C(C)(C)C)cc2)cc1 137531 FKKXBRCWZMSSHC-UHFFFAOYSA-N 282.387 4.937 0 50 CJAA O=C(O)c1csc(-c2ccccc2)c1-c1ccccc1 245899 MLMYPFYUGJOXPR-UHFFFAOYSA-N 280.348 4.780 0 50 CJAA Cc1cccc(Cl)c1NC(=O)OC1CCCCC1 397371 YTDRTJMDCOOAMF-UHFFFAOYSA-N 267.756 4.530 0 50 CJAA Cc1ccc(NC(=S)Nc2ccc(C)cc2C)c(C)c1 93908 FIJGOSFWZDCALN-UHFFFAOYSA-N 284.428 4.729 0 50 CJAA Cc1cc(C2(c3ccc(N)c(C)c3)CCCCC2)ccc1N 2168207 CGEPGDQNCRDJHS-UHFFFAOYSA-N 294.442 4.718 0 50 CJAA Oc1ccccc1[C@@H]1O[C@@H]2CCCC[C@@H]2C2=CCCC[C@H]21 4027065 OHGDLAIDNZPIJH-OHDICMOHSA-N 284.399 4.749 0 50 CJAA biogenic Clc1cc(Cl)c(O[C@@H]2CCCCO2)cc1Cl 44124607 SGFGNVUSJGALDH-LLVKDONJSA-N 281.566 4.552 0 50 CJAA C[C@@H](C1CC1)N(C(=O)c1ccc(Cl)cc1)c1ccccc1 231975 HHFXFBIYKGGRRS-ZDUSSCGKSA-N 299.801 4.785 0 50 CJAA Cc1ccc(C(C)C)cc1OCCCCN1CCCCC1 4845572 YSTHHLDPUTXDOD-UHFFFAOYSA-N 289.463 4.763 0 50 CJAA O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1ccccc1 7791596 UZUVFYVOXCQDKU-UHFFFAOYSA-N 299.679 4.611 0 50 CJAA CCCC[C@H](NCc1ccc(Cl)s1)c1cccnc1 1506425921 HHYGNETXLQHKKL-AWEZNQCLSA-N 294.851 4.818 0 50 CJAA CC[C@H](C)c1ccccc1NC(=O)COc1cccc(C)c1 465213 QNFBAEYZTPPQNH-HNNXBMFYSA-N 297.398 4.526 0 50 CJAA CCOc1ccccc1CNc1cc(Cl)ccc1C 471033 XPFSEMWBVVSLMV-UHFFFAOYSA-N 275.779 4.659 0 50 CJAA Brc1ccc(-c2ccc3ccccc3n2)s1 4050335 AOPOKYGSLKAMCV-UHFFFAOYSA-N 290.185 4.726 0 50 CJAA C[C@]12CC[C@@H]3[C@H](C[C@H](F)[C@H]4CCCC[C@]43C)[C@@H]1CCC2=O 257345854 LIFJWOIWTDODDG-WTPKRDNOSA-N 292.438 4.936 0 50 CJAA Cc1ccc(C)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1 126218 AMGGBPRSQDVIOE-UHFFFAOYSA-N 281.399 4.853 0 50 CJAA CN(C)c1cccc(NC2CCC(C(C)(C)C)CC2)c1 12381372 JJEGSWIAPRPGMU-UHFFFAOYSA-N 274.452 4.769 0 50 CJAA Fc1cc(-c2ccc(Br)cc2)cc(F)c1F 71609077 UUOZYACCZRHIJK-UHFFFAOYSA-N 287.078 4.533 0 50 CJAA C1=C(CCCc2ccccc2)CCN(Cc2ccccc2)C1 72194242 RJKHELOCNIIEFU-UHFFFAOYSA-N 291.438 4.842 0 50 CJAA Fc1cc(Cl)c(Cl)cc1SC(F)(F)F 263624926 VFTJMOCXDYFWAD-UHFFFAOYSA-N 265.058 4.744 0 50 CJAA Cc1nc2c(-c3ccccc3)c(C)nn2c(C(C)(C)C)c1C 53633 CQHJMRGECDXVEA-UHFFFAOYSA-N 293.414 4.619 0 50 CJAA Cc1cc(C)cc(O[P@](C)(=O)Nc2ccccc2F)c1 203197 KUFFPTZFAJTZNO-FQEVSTJZSA-N 293.278 4.756 0 50 CJAA Cc1ccc(NC(=O)Nc2c(C)cccc2C)cc1Cl 398122 ITOLOWZLQQEEKU-UHFFFAOYSA-N 288.778 4.909 0 50 CJAA CCCC[C@@H](CC)C(=O)Nc1ccccc1Br 2057607 UGWJSKHHKANLGG-LLVKDONJSA-N 298.224 4.604 0 50 CJAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@H]2CCC[C@]1(C)C(=O)O 22023355 RRVBBFUUFJASCL-SCTDSRPQSA-N 286.415 4.731 0 50 CJAA C[C@H](N)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 100802436 LVLNLBXCIHLMQX-OYCZKDMJSA-N 289.850 4.525 0 50 CJAA FC(F)Oc1cc(Cl)c(Cl)cc1C(F)F 263624167 OATSHEXTOITGAO-UHFFFAOYSA-N 263.017 4.532 0 50 CJAA CC(=O)c1ccc2c(c1O)C=C[C@@](C)(CCC=C(C)C)O2 22017466 BUACBPXUZNEABJ-GOSISDBHSA-N 286.371 4.506 0 50 CJAA C[C@H](NCc1ccc(C(F)F)cc1)c1ccncc1Cl 421843203 PUUNXOVVOIFUOF-JTQLQIEISA-N 296.748 4.523 0 50 CJAA Cc1ccc(CC(C)(C)[C@H](O)c2ccc(C)cc2)cc1 2165370 OYUZCRHIZNDLCK-GOSISDBHSA-N 268.400 4.606 0 50 CJAA CCCCN(CCCC)C(=O)Nc1cc(C)cc(C)c1 2172013 KDTQCDBWMYEEKM-UHFFFAOYSA-N 276.424 4.738 0 50 CJAA CC[C@@H](C)NCCCCOc1cccc(Cl)c1Cl 2823058 YNKALMDDBOGPSY-LLVKDONJSA-N 290.234 4.541 0 50 CJAA Cc1cc(C)c(OCCCCN2CCC(C)CC2)c(C)c1 5101309 LAVMCNSGUAAWOO-UHFFFAOYSA-N 289.463 4.503 0 50 CJAA Cc1ccc(OCCCCCSC(C)C)cc1C 23115312 XXUICBYDIMDUQA-UHFFFAOYSA-N 266.450 4.994 0 50 CJAA Fc1cc(-c2ccc3scnc3c2)c2ncccc2c1 1241868391 MQWYQIKAMAJLMM-UHFFFAOYSA-N 280.327 4.651 0 50 CJAA Cc1ccc(N[C@@H]2C[C@H](C)Nc3cc(C)ccc32)cc1 499582 YDFKIUGLLHVTSO-KBXCAEBGSA-N 266.388 4.661 0 50 CJAA CC1=NO[C@]2(C)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2C1 5008012 ZMHRUUYCGRNDLK-YQFWSFKMSA-N 263.425 4.784 0 50 CJAA Clc1ccc(-c2csc(Nc3ccccn3)n2)cc1 190287 MSPYVEYOQPJDMF-UHFFFAOYSA-N 287.775 4.602 0 50 CJAA Cc1ccc2oc(-c3cccc(Br)c3)nc2c1 312771 MZFREZYSFXTNDD-UHFFFAOYSA-N 288.144 4.566 0 50 CJAA CC[C@@H](C)c1ccccc1OCCCCN(CC)CC 3001972 AOZBSTVIVYZVMQ-MRXNPFEDSA-N 277.452 4.701 0 50 CJAA Clc1ccc(Cl)c([C@@H]2Cc3ccccc3N2)c1 3714997 UDLVPEDYRQWALH-AWEZNQCLSA-N 264.155 4.703 0 50 CJAA in-vitro C[C@H]1C=CCC(C)(C)[C@H]1C(=O)C[C@@H](C)Nc1ccccc1 4004744 DIZQNYFBYQDRTA-HDMKZQKVSA-N 285.431 4.685 0 50 CJAA CC(C)c1ccc(NC(=O)[C@H]2C[C@H]2c2ccccc2)cc1 241524 OXLAUQYRXZOKHV-ROUUACIJSA-N 279.383 4.552 0 50 CJAA CCc1cc2c(Nc3ccccc3Cl)ncnc2s1 447046 WWZXQEXSMLGUOD-UHFFFAOYSA-N 289.791 4.651 0 50 CJAA Cc1ccccc1C(=O)Nc1ccccc1C(C)(C)C 466185 ZJNPELFTEDLETN-UHFFFAOYSA-N 267.372 4.545 0 50 CJAA Cc1ccc(C(=O)COc2ccc(C(C)(C)C)cc2)cc1 475001 IBZIQESZRMHRKL-UHFFFAOYSA-N 282.383 4.554 0 50 CJAA COc1ccc2nc(C)cc(Nc3ccc(Cl)cc3)c2c1 6897356 CMUILNOQHBJOCY-UHFFFAOYSA-N 298.773 4.949 0 50 CJAA CC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1 22147066 IAFYSNRHYJTSMC-UHFFFAOYSA-N 274.795 4.879 0 50 CJAA in-vitro O=C(CSC1CCCCC1)Nc1ccc2ccccc2c1 149424 XSLKHBOYYTUARO-UHFFFAOYSA-N 299.439 4.844 0 50 CJAA CCCCOc1cc2oc(=O)cc(CCC)c2cc1Cl 2869933 WUFGREPMXXEYDP-UHFFFAOYSA-N 294.778 4.578 0 50 CJAA O=C(c1ccc(-c2cnc3cccc(F)c3c2)cc1)C1CC1 1857720610 BQBFFWNIBVJTHN-UHFFFAOYSA-N 291.325 4.634 0 50 CJAA O=C(Nc1ccccc1-c1ccccc1)NC1CCCCC1 388975 QKALACRQPYBCCD-UHFFFAOYSA-N 294.398 4.808 0 50 CJAA Cc1cc(Cl)ccc1NC(=O)N(CC(C)C)CC(C)C 397204 RWNNKXZBHMSZKX-UHFFFAOYSA-N 296.842 4.794 0 50 CJAA Cc1cccc(NC(=O)Nc2c(Cl)cccc2Cl)c1 398110 WJFZUVDISBYBNL-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA Cc1cc(Cl)ccc1OC(=O)Nc1c(C)cccc1C 400234 XUCUIXCTBDMEPH-UHFFFAOYSA-N 289.762 4.876 0 50 CJAA CCCCOc1ccc(OCc2ccc(C(C)=O)cc2)cc1 2863050 UFZUNBNBSGCJHP-UHFFFAOYSA-N 298.382 4.647 0 50 CJAA c1ccc(Nc2nc(-c3cccs3)cs2)cc1 3206561 JUCVZHFHTKYBDE-UHFFFAOYSA-N 258.371 4.615 0 50 CJAA Cc1cc(Nc2ccc(O)cc2)c2cccc(Cl)c2n1 621721 IWGGXSFSCDMBKR-UHFFFAOYSA-N 284.746 4.646 0 50 CJAA Cc1ccccc1C(=O)OCc1ccc(Cl)cc1Cl 2509170 FTOBUUOYAMMTAL-UHFFFAOYSA-N 295.165 4.659 0 50 CJAA C[C@@H]1C[C@@H](NC(=O)CCC2CCCCC2)CC(C)(C)C1 2772338 PPRONIMDIFAHRQ-GDBMZVCRSA-N 279.468 4.678 0 50 CJAA CCc1ccccc1Oc1ccc(Cl)cc1C=O 161376235 OLPMDXQKOHBJNR-UHFFFAOYSA-N 260.720 4.507 0 50 CJAA c1ccc(-c2ccc(NCc3cccc4[nH]ncc34)cc2)cc1 2325759414 NCWIOACESRIZQR-UHFFFAOYSA-N 299.377 4.842 0 50 CJAA CC(C)(C)CC(C)(C)NC(=O)Nc1cccc(Cl)c1 4866700 RTYHBQZCUNZUKI-UHFFFAOYSA-N 282.815 4.676 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)[C@H]2C[C@H]2c2ccccc2)cc1 239339047 LQAASMHLCRDQTP-JVPBZIDWSA-N 293.410 4.942 0 50 CJAA CC(C)c1cccc([C@H](N)c2ccc(Cl)cc2)c1 701546499 PWCSPKOOTFOLAC-MRXNPFEDSA-N 259.780 4.512 0 50 CJAA Cc1cc(Cl)ccc1O[C@@H](C)c1nc2ccccc2[nH]1 1848442283 YYEZHCPJZJCLHZ-NSHDSACASA-N 286.762 4.665 0 50 CJAA Cc1ccc(F)c(NC(=O)Nc2cccc3ccccc23)c1 182183 SEOYRXSQADUNAZ-UHFFFAOYSA-N 294.329 4.931 0 50 CJAA CC[C@@H](C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 297301 VJUYBGVGARAWGU-ZCFIWIBFSA-N 280.582 4.631 0 50 CJAA Cc1cccc(N[C@@H](c2ccc(F)cc2)[C@@H]2CCCC2=O)c1 2497004 RUBDQXCBFVLPSG-MJGOQNOKSA-N 297.373 4.657 0 50 CJAA Cc1ccc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)cc1 4199225 KOKVMMLYGAPODH-UHFFFAOYSA-N 294.398 4.513 0 50 CJAA CCOc1ccc(C2=CC=C(c3ccc(OC)cc3)C2)cc1 5465550 FAPRPLZMGOODDB-UHFFFAOYSA-N 292.378 4.965 0 50 CJAA Cc1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1 6727452 VLAVAJDCIDKMDX-UHFFFAOYSA-N 294.276 4.658 0 50 CJAA O=C(Nc1ccccc1Cl)Nc1ccccc1Cl 127998 FUXMTFVWDZUSSG-UHFFFAOYSA-N 281.142 4.637 0 50 CJAA Cc1cc(C)cc(OC(=O)c2ccc(Cl)cc2Cl)c1 2592792 ZPUYTAOTVOKVSZ-UHFFFAOYSA-N 295.165 4.829 0 50 CJAA O=C1CCCCCCCCCC[C@@H]1C(=O)c1ccccc1 19926346 KYKFKHJDOGHZIA-KRWDZBQOSA-N 286.415 4.969 0 50 CJAA CCN(CC)CCCCCCOc1c(C)cccc1C 2880520 DTBMIXMFXIZQQL-UHFFFAOYSA-N 277.452 4.584 0 50 CJAA c1ccc(-c2ccccc2OCCN2CCCCCC2)cc1 4978737 DGNRHGSDDHIKNN-UHFFFAOYSA-N 295.426 4.608 0 50 CJAA O=C(O)Cc1ccc(-c2cccc(Cl)c2)c2ccccc12 71771412 GTKDBBUZUGRECX-UHFFFAOYSA-N 296.753 4.787 0 50 CJAA C[C@]12CCC(=O)[C@@H]1[C@@H]1CC[C@H]3CCCC[C@]3(C)[C@@H]1CC2 257345681 GFIHCUMZMSPMBT-WGBOWRHLSA-N 274.448 4.988 0 50 CJAA Cc1ccc(C)c(NC(=O)c2ccc(Cl)cc2Cl)c1 62694 SSUDDNVHHYSVDS-UHFFFAOYSA-N 294.181 4.863 0 50 CJAA C[C@H](C1CC1)N(C(=O)c1ccccc1Cl)c1ccccc1 86949 FLYNDXHGVCALTI-CYBMUJFWSA-N 299.801 4.785 0 50 CJAA CCCN(CCC)C(=O)Nc1cccc(Cl)c1Cl 396273 KWDDTWFDLYYTHE-UHFFFAOYSA-N 289.206 4.647 0 50 CJAA Cc1ccc(NC(=O)C[C@@H](C)c2ccccc2)cc1Cl 859771 XGLFLFFQYZQXRT-CYBMUJFWSA-N 287.790 4.781 0 50 CJAA CCn1c2ccccc2c2cc(C(=O)C(F)(F)F)ccc21 2330837 JAWLFFGGNSNBOE-UHFFFAOYSA-N 291.272 4.559 0 50 CJAA Cc1ccc(Sc2ncnc3c2oc2ccccc23)cc1 5060795 MQMBVQWKGQNHEX-UHFFFAOYSA-N 292.363 4.836 0 50 CJAA O=C(O)c1ccccc1Sc1cc(Cl)ccc1Cl 71767102 DORYKFKWTFOSHQ-UHFFFAOYSA-N 299.178 4.843 0 50 CJAA O=C(Oc1ccc(-c2ccccc2)cc1)c1ccccc1F 62102 MJUWGKGNELOGFC-UHFFFAOYSA-N 292.309 4.712 0 50 CJAA Cc1ccccc1NC(=O)Oc1ccc(Cl)cc1C 401543 RUXNNWYYEWNQOC-UHFFFAOYSA-N 275.735 4.568 0 50 CJAA Cc1ccc(-c2csc(NCCc3ccccc3)n2)cc1 1137478 FYSKPALJTUSTBW-UHFFFAOYSA-N 294.423 4.773 0 50 CJAA CCCCC(=O)Nc1cc2oc3ccccc3c2cc1OC 4750211 MHRKYMRAHMUVQQ-UHFFFAOYSA-N 297.354 4.723 0 50 CJAA C=C1C=C[C@]2(C)C(=C1)CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 253502209 MYVNEGIKJOXOIB-UNNPPQAFSA-N 282.427 4.851 0 50 CJAA C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](F)CC[C@@]43C)[C@H]1CCC2=O 254486355 VEIJPKLFFNQFJO-WZDWFBNESA-N 290.422 4.856 0 50 CJAA O=C(Nc1cccc2ccccc12)c1ccc(Cl)cc1 189399 IQWRPJFSMOZFIL-UHFFFAOYSA-N 281.742 4.746 0 50 CJAA Cc1cccc(N[C@H](c2ccc(F)cc2)[C@H]2CCCC2=O)c1 210433 RUBDQXCBFVLPSG-PKOBYXMFSA-N 297.373 4.657 0 50 CJAA Cc1cccc(C)c1NC(=O)c1cc(Cl)ccc1Cl 397953 REHOKHVKLKATPA-UHFFFAOYSA-N 294.181 4.863 0 50 CJAA CCCCc1oc2ccccc2c1C(=O)c1ccc(O)cc1 1760380 ZHGKQUXXASLVQQ-UHFFFAOYSA-N 294.350 4.712 0 50 CJAA biogenic,in-vitro Cc1cccc2c(C(=O)O)cc(-c3ccccc3Cl)nc12 2521244 KQICKYYIRMWRJY-UHFFFAOYSA-N 297.741 4.562 0 50 CJAA in-vitro CCc1cccc(OCCCCN(C)Cc2ccccc2)c1 2822399 ABYMFPSLGSNZQQ-UHFFFAOYSA-N 297.442 4.540 0 50 CJAA CCCCc1ccc(NC(=O)c2sccc2Cl)cc1 4542629 JGCOCAQZAPTAOP-UHFFFAOYSA-N 293.819 4.996 0 50 CJAA CSc1ccccc1C(=O)Nc1ccccc1C(C)(C)C 4834567 HAWSQGPQOXPPHP-UHFFFAOYSA-N 299.439 4.958 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CCCC[C@@]43C)[C@H]1CCC2=O 242723255 YJDYCULVYZDESB-BBNZPBLFSA-N 274.448 4.988 0 50 CJAA CC1=CC(C)(C)N(C(=O)c2ccc(F)cc2)c2ccccc21 107533 KZMKLRCQHKEHNQ-UHFFFAOYSA-N 295.357 4.668 0 50 CJAA CCCCOc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1 2987745 SGIUCYRNHDUUHQ-UHFFFAOYSA-N 297.398 4.735 0 50 CJAA C[C@H]1CCC[C@@H](C)N1C(=O)Nc1cccc2ccccc12 16608844 WCZFJJHHNGICDQ-OKILXGFUSA-N 282.387 4.635 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CCCC[C@@]43C)[C@H]1CC[C@@H]2N 245256996 VLULBHZUYRXISM-LPJTWDLVSA-N 275.480 4.747 0 50 CJAA C[C@]12CCCCC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]12 253589841 ADWFPYROOHCVON-HMSXXHTOSA-N 274.448 4.700 0 50 CJAA Cc1ccc(-c2ccnc(/C=C/C3CCCCC3)n2)c(C)n1 426635551 UFISPGGRXQJOIZ-PKNBQFBNSA-N 293.414 4.749 0 50 CJAA OCc1cc(Cl)ccc1OCc1cccc2ccccc12 475274 NBRGQVAVPSJMOZ-UHFFFAOYSA-N 298.769 4.565 0 50 CJAA CCCCCCC(=O)Nc1nc(-c2ccccc2)cs1 5417931 GNANPIOBDBIDBV-UHFFFAOYSA-N 288.416 4.719 0 50 CJAA CC(C)CCCCCOc1nc2ccccc2s1 5497667 PEICKIYERHHFFM-UHFFFAOYSA-N 263.406 4.892 0 50 CJAA C[C@@H](CCN1CCCC[C@@H]1c1cccnc1)c1ccccc1 22023231 YUWXDQSNYTUSNB-FXAWDEMLSA-N 294.442 4.802 0 50 CJAA O=C(O)c1c(-c2ccc(F)cc2F)coc1C1CCCC1 725246424 MPCUKUCMOGKRAQ-UHFFFAOYSA-N 292.281 4.581 0 50 CJAA CC1=CC(C)(C)Nc2ccc(C(=O)Nc3ccccc3)cc21 1848442457 RSFFTECRDFLYIQ-UHFFFAOYSA-N 292.382 4.546 0 50 CJAA COc1ccc([C@@]2(C)CC(C)(C)Nc3ccccc32)cc1 293599 IIPMLJBBBLAPFA-LJQANCHMSA-N 281.399 4.595 0 50 CJAA O=C(CCc1ccccc1)Nc1ccc(Cl)c(Cl)c1 320040 SJZINAMRXQCKNC-UHFFFAOYSA-N 294.181 4.565 0 50 CJAA O=C(c1ccccc1)N1Cc2ccccc2-c2ccccc21 71772398 DOOGQJTVANWFCB-UHFFFAOYSA-N 285.346 4.514 0 50 CJAA CC[n+]1c(C)sc(-c2ccccc2)c1-c1ccccc1 225590 AOPAXABZDNKENE-UHFFFAOYSA-N 280.416 4.698 0 50 CJAA CCc1cccc2c(C=O)cn(Cc3ccccc3Cl)c12 578828 SZEHWVSPPNXDGK-UHFFFAOYSA-N 297.785 4.718 0 50 CJAA CC(C)c1cccc(C(C)C)c1OCCN1CCCCC1 1734066 JXRCXOADQWXMFO-UHFFFAOYSA-N 289.463 4.798 0 50 CJAA CC(C)(C)c1ccccc1NC(=O)CCc1ccccc1 12381768 KXYULQGBXUDTRV-UHFFFAOYSA-N 281.399 4.555 0 50 CJAA O=C(CCC1CCCCC1)N1CCC[C@@H]1C1CCCC1 170643873 CIRRVXKAKJXCEW-QGZVFWFLSA-N 277.452 4.528 0 50 CJAA Cc1cccc(NC(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)c1 41992 OXTDYIIYNSKNNY-AAEUAGOBSA-N 298.213 4.525 0 50 CJAA O=C(O)[C@H](c1ccccc1)c1ccc(-c2ccccc2)cc1 2042226 ZXVGEBRRCLVWQY-LJQANCHMSA-N 288.346 4.570 0 50 CJAA Cc1cc(Cl)ccc1O[C@H](C)c1nc2ccccc2[nH]1 587068111 YYEZHCPJZJCLHZ-LLVKDONJSA-N 286.762 4.665 0 50 CJAA O=C(O)c1sc2cc(Cl)cc(Cl)c2c1Cl 2390393 WUTBSOJTMUNLCC-UHFFFAOYSA-N 281.547 4.560 0 50 CJAA CC(C)COc1ccc(C(F)(F)F)cc1Br 261493510 CNCBHWBKBXOFPI-UHFFFAOYSA-N 297.114 4.503 0 50 CJAA c1cc(-c2ncno2)cc(-c2cc3ccccc3s2)c1 1875341802 ITFFPLBOVWEWGZ-UHFFFAOYSA-N 278.336 4.618 0 50 CJAA Cc1ccccc1[C@@]1(C2CCCCC2)CCCCN1 5712057 ASLFLDDPTREMCT-SFHVURJKSA-N 257.421 4.544 0 50 CJAA FC1(F)c2ccccc2-c2ccc(Br)cc21 214491087 NTASDUAXZKIKKM-UHFFFAOYSA-N 281.099 4.570 0 50 CJAA Cc1ccc(CSCC[Si](C)(C)C)c(C)c1 725246445 WDZFXHLOTQBIFG-UHFFFAOYSA-N 252.499 4.875 0 50 CJAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 290816 LKGVLENEDKHODO-UHFFFAOYSA-N 299.679 4.611 0 50 CJAA CCc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 399577 DDBXTVFWAWLPAA-UHFFFAOYSA-N 274.751 4.546 0 50 CJAA CC[C@@H](C)Cn1c(Cc2ccccc2)nc2ccccc21 572408 GRVANQAJBBQVKV-OAHLLOKOSA-N 278.399 4.673 0 50 CJAA CC1(C)CC(=O)CC(c2ccccc2)(c2ccccc2)S1 5231354 DPQZAAZOJVDAPT-UHFFFAOYSA-N 296.435 4.805 0 50 CJAA CC(C)CCC[C@H](C)NC(=O)Nc1ccc(Cl)cc1 5497702 UVFOLULLFLKCQD-LBPRGKRZSA-N 282.815 4.676 0 50 CJAA CCCOc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1 6701444 GKENLZKYCAFTCX-UHFFFAOYSA-N 297.398 4.653 0 50 CJAA O=C(c1cccc2ccccc12)c1c[nH]c2ccccc12 36943673 QIXQGVQLBPQVOR-UHFFFAOYSA-N 271.319 4.552 0 50 CJAA in-vitro Cc1cc2c(cc1[C@@H]1OC[C@H](C)O1)C(C)(C)CCC2(C)C 402295 KOSPIXSMXSHYFI-SUMWQHHRSA-N 288.431 4.778 0 50 CJAA Nc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1 2525606 ADZZUUJDMBZMHW-UHFFFAOYSA-N 275.351 4.515 0 50 CJAA in-vitro CCCOc1ccccc1-c1nc2ccccc2s1 2873681 QASUQVXLNZITCV-UHFFFAOYSA-N 269.369 4.752 0 50 CJAA O=C(Oc1cccc2ccccc12)[C@@H]1C[C@@H]1c1ccccc1 4402186 VRUORLQBOHOEIZ-QZTJIDSGSA-N 288.346 4.549 0 50 CJAA CCc1ccc(NC(=O)Nc2ccccc2Cl)cc1 4839281 SMEVUAYSFSZBRO-UHFFFAOYSA-N 274.751 4.546 0 50 CJAA Cc1ccccc1NC(=O)N1CCC[C@H]1c1ccccc1C 36621075 IOCVNBCFMGZCCL-SFHVURJKSA-N 294.398 4.672 0 50 CJAA O=C(Oc1ccc(C2CCCCC2)cc1)c1ccccc1O 71770978 WBMGDRWFJZTTNI-UHFFFAOYSA-N 296.366 4.659 0 50 CJAA Cc1ccc(NC(=O)Nc2cc(F)ccc2F)cc1Cl 398345 PLBGETGIDNUQDC-UHFFFAOYSA-N 296.704 4.571 0 50 CJAA Cc1cc(Cl)ccc1OC(=O)Nc1ccc(Cl)cc1 400192 CQXYNEKIEFDLRD-UHFFFAOYSA-N 296.153 4.913 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)C(Cl)(Cl)Cl)cc1 449978 HCYKHOUURCNTKV-QMMMGPOBSA-N 294.609 4.509 0 50 CJAA C[C@@H]1CN(C2CCCCCCCCCCC2)C[C@@H](C)O1 59967558 JMXKCYUTURMERF-IAGOWNOFSA-N 281.484 4.769 0 50 CJAA in-vitro Cc1ccc2c(c1)NC(C)(C)C[C@@]2(C)c1ccccc1 72416196 BASNDVJBHXVYOJ-IBGZPJMESA-N 265.400 4.895 0 50 CJAA CC(C)(C)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 73228 DZZVQFKMFBXEIB-UHFFFAOYSA-N 288.774 4.857 0 50 CJAA Clc1cc(Cl)c(Cl)c(Cl)c1Cl 1577058 CEOCDNVZRAIOQZ-UHFFFAOYSA-N 250.339 4.954 0 50 CJAA in-vitro CCCCOP(=O)(OCCCC)OCCCC 1586777 STCOOQWBFONSKY-UHFFFAOYSA-N 266.318 4.545 0 50 CJAA biogenic,in-vitro C[C@H]1CCC[C@@H](C)N1C(=O)c1ccc(-c2ccccc2)cc1 12406554 MHWRFYDYSHKIOZ-IYBDPMFKSA-N 293.410 4.757 0 50 CJAA FC(F)Oc1cc(Cl)c(C(F)F)cc1Cl 263623200 FPAGGSUJYOSVNV-UHFFFAOYSA-N 263.017 4.532 0 50 CJAA Fc1ccc(CSc2nc3cc(Cl)ccc3[nH]2)cc1 561385 CMBIFMJYKAVYEJ-UHFFFAOYSA-N 292.766 4.648 0 50 CJAA Cc1cccc(-c2noc(/C=C/c3ccccc3Cl)n2)c1 4978022 FHWPURCIIDDXFC-MDZDMXLPSA-N 296.757 4.869 0 50 CJAA Clc1ccc(Oc2cccc(CN3CCCC3)c2)cc1 23281380 XTDCKPDIIINNFY-UHFFFAOYSA-N 287.790 4.728 0 50 CJAA Cc1cc(C)c(NC(=O)[C@H](CC(C)C)n2cccc2)c(C)c1 888104759 LMVXQOYAEQMEAK-KRWDZBQOSA-N 298.430 4.639 0 50 CJAA c1ccc(-c2ccc3[nH]cnc3c2-c2ccccc2)cc1 121444 MHPKFRCVICIMMK-UHFFFAOYSA-N 270.335 4.897 0 50 CJAA CSc1ccccc1C(=O)Nc1ccc2ccccc2c1 614772 XYUXQYIHPSHQFX-UHFFFAOYSA-N 293.391 4.814 0 50 CJAA C[C@@H](NC(=O)Nc1cccc2ccccc12)c1cccs1 859464 WIZGQRQTVOEMDP-GFCCVEGCSA-N 296.395 4.784 0 50 CJAA CC(C)C(=O)c1cc(-c2ccccc2)cc(Cl)c1O 110161586 AWPIDGJYBYDVTE-UHFFFAOYSA-N 274.747 4.551 0 50 CJAA CC1(C)[C@]2(c3ccccc3)[C@@H]3CC[C@H]3[C@@]12c1ccccc1 253588191 ORLWPLKEHIVOFI-QCFAMHMHSA-N 274.407 4.942 0 50 CJAA COc1cccc(Nc2nc(-c3ccccc3)cs2)c1 296332 PACNRBHZFAOXHK-UHFFFAOYSA-N 282.368 4.562 0 50 CJAA Cc1cc(=S)n(-c2ccccc2)c2ccccc12 396432 JEONDQRCXYJENE-UHFFFAOYSA-N 251.354 4.668 0 50 CJAA CCCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1C 444409 KVWMUFQGQWWDRK-UHFFFAOYSA-N 294.354 4.542 0 50 CJAA CSc1ccccc1C(=O)Nc1cc(Cl)ccc1C 1057836 KJKBPTLOYQYTNL-UHFFFAOYSA-N 291.803 4.623 0 50 CJAA Cc1ccc(C(C)(C)C)c(OCCCCN2CCCC2)c1 3461520 PGDQVXNYFYSOFA-UHFFFAOYSA-N 289.463 4.547 0 50 CJAA Cc1ccc(C)c(-n2ncc(N[C@@H](C)c3ccco3)c2C)c1 495187017 YJJPVIBTUYDENZ-AWEZNQCLSA-N 295.386 4.564 0 50 CJAA Cc1ccc(NC(=O)c2ccc(C(C)C)cc2)cc1C 473739 SVKGMVWCCXDLEP-UHFFFAOYSA-N 267.372 4.679 0 50 CJAA Cc1ccc(OCCCCCCc2c(C)n[nH]c2C)cc1 2494188 YXZIQUBPJSKQQJ-UHFFFAOYSA-N 286.419 4.517 0 50 CJAA CCc1ccc2oc(C(=O)Oc3ccc(F)cc3)c(C)c2c1 5028168 WPBXZFRBLOVOKG-UHFFFAOYSA-N 298.313 4.662 0 50 CJAA Cc1ccc2nc(S[C@H](C)c3ccccc3)[nH]c2c1 5818426 HGXHUXYAQCGSIQ-GFCCVEGCSA-N 268.385 4.725 0 50 CJAA CC(C)Sc1ccccc1C(=O)N[C@H](C)c1ccccc1 8041059 JSVKTXXOIMXANF-CQSZACIVSA-N 299.439 4.678 0 50 CJAA Cc1ccc(O[C@@H](C)c2nc3cc(Cl)ccc3[nH]2)cc1 21658843 OBBBNRKQHADNNB-NSHDSACASA-N 286.762 4.665 0 50 CJAA Cc1cc(NC2CCCC2)nc2cc(Cl)ccc12 23634713 HRFYFCZJKOFWKS-UHFFFAOYSA-N 260.768 4.551 0 50 CJAA CN(C(=S)Oc1ccc2ccccc2c1)c1ccccc1 71771716 WKJGHRYSSSNEFX-UHFFFAOYSA-N 293.391 4.640 0 50 CJAA C[Si](C)(C)Cn1c2ccccc2c2ccccc21 195777739 JMHZPJIAPZISQB-UHFFFAOYSA-N 253.421 4.672 0 50 CJAA O=C(O)CCCCCCCCCCCCCCCCO 5287109 JHRQMZPLCYCFPI-UHFFFAOYSA-N 286.456 4.915 0 50 CJAA biogenic,in-vitro CCOP(=O)(Cc1c(C)ccc2ccccc12)OCC 143234204 XBDPXGNMKMHVKW-UHFFFAOYSA-N 292.315 4.914 0 50 CJAA CC(C)(C)CC(=O)Nc1ccc(Nc2ccccc2)cc1 311745 JHOLJWFYQCOCPC-UHFFFAOYSA-N 282.387 4.805 0 50 CJAA Cc1c(OC(C)C)ccc2c(-c3ccccc3)cc(=O)oc12 374026 IXGDVTMWAHXMPS-UHFFFAOYSA-N 294.350 4.556 0 50 CJAA O=C(Nc1cccc2ccccc12)[C@@H]1C[C@H]1c1ccccc1 4012004 ICMJCVZZZLSESN-ZWKOTPCHSA-N 287.362 4.582 0 50 CJAA Cc1cccc(-c2nc(CN(C)C3CCCCC3)c(C)o2)c1 12595477 LPYFEOMHSQEKCT-UHFFFAOYSA-N 298.430 4.723 0 50 CJAA Oc1ccc(Cl)cc1Cc1ccc(Cl)c(Cl)c1 71772330 WZKZPINJKQFCPQ-UHFFFAOYSA-N 287.573 4.943 0 50 CJAA Fc1cc(Cl)c(SC(F)(F)F)c(Cl)c1 263625184 XMEUXBNUVGLWPN-UHFFFAOYSA-N 265.058 4.744 0 50 CJAA c1cncc(CS[C@@H]2CCSc3ccccc32)c1 2325741773 VLYLQODWLMQTSA-OAHLLOKOSA-N 273.426 4.552 0 50 CJAA CC(C)(C)c1ccc(Oc2ccccc2C=O)cc1 167656 KGRDMITVHSQHJV-UHFFFAOYSA-N 254.329 4.589 0 50 CJAA Cc1ccc(C)c(NC(=O)Oc2ccc(Cl)cc2C)c1 398383 XMCKDDXVVIAHKI-UHFFFAOYSA-N 289.762 4.876 0 50 CJAA c1ccc2sc(Nc3nc4ccccc4s3)nc2c1 470825 BAKKCCVQOIFVKD-UHFFFAOYSA-N 283.381 4.650 0 50 CJAA O=C1c2ccccc2C[C@H](c2ccccc2)[C@H]1c1ccccc1 2173573 FBZAFVCWAFBBHR-NHCUHLMSSA-N 298.385 4.993 0 50 CJAA Clc1cc(Cl)cc(C(Cl)(Cl)Cl)c1 95495781 DHTRCEKKRKYZSP-UHFFFAOYSA-N 264.366 4.820 0 50 CJAA in-vitro CCc1ccc(-c2cc(C(=O)O)c3cc(C)ccc3n2)s1 373310 VRWJVGDWLYHRCF-UHFFFAOYSA-N 297.379 4.532 0 50 CJAA c1ccc(C2CCC(Nc3ccc4c(c3)OCO4)CC2)cc1 431469 JJBJCNFYXBOKGY-UHFFFAOYSA-N 295.382 4.554 0 50 CJAA C[C@@H](NCc1ccccc1)c1cccc2ccccc12 2558699 GOOYPHDQKHMZHR-OAHLLOKOSA-N 261.368 4.691 0 50 CJAA CCCCNCCCCCCOc1ccc(C)c(C)c1 2903112 WKAJMOPIBMNYTD-UHFFFAOYSA-N 277.452 4.632 0 50 CJAA O=C(CCc1ccccc1)Nc1cc(Cl)cc(Cl)c1 46253 NGBLCSQTWKZXQK-UHFFFAOYSA-N 294.181 4.565 0 50 CJAA COc1ccc2c(c1)Sc1ccc(Cl)cc1N2 402120 VGCKEWCZFDSELD-UHFFFAOYSA-N 263.749 4.557 0 50 CJAA CCOc1ccc(C(=O)c2ccc(Cl)cc2Cl)cc1 456643 HTBAAOQEWXGLFR-UHFFFAOYSA-N 295.165 4.623 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1 2992142 FOIWFESPSQRWJE-ZDUSSCGKSA-N 285.362 4.520 0 50 CJAA CCCC[C@H](NCc1ccccc1)c1cccs1 5309776 HAVZCXVHKKRSBZ-HNNXBMFYSA-N 259.418 4.769 0 50 CJAA C[C@H](NC(=O)c1sc2ccccc2c1Cl)C(C)(C)C 12381106 UOIWAUPJGXDBFG-VIFPVBQESA-N 295.835 4.719 0 50 CJAA CCc1ccccc1Oc1ccc(C=O)c(Cl)c1 234141127 WRACGLMNULEDAT-UHFFFAOYSA-N 260.720 4.507 0 50 CJAA C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12 253596404 QUKZBUCPOSYYFO-KTMCWGTLSA-N 276.464 4.780 0 50 CJAA CCCc1nc2ccccc2n1C/C=C/c1ccccc1 462439 BMVUIDBMJUZLFM-XYOKQWHBSA-N 276.383 4.702 0 50 CJAA Cc1ccc(OCCCCn2cnc3ccccc32)c(C)c1 2845397 PGPICGVADQPBHA-UHFFFAOYSA-N 294.398 4.512 0 50 CJAA CCCCCCC1OCC2(CO1)[C@@H](C)C=C(C)C[C@H]2C 4025067 FSRWFTIZCGZULM-KNXWPPODSA-N 280.452 4.938 0 50 CJAA biogenic CC[C@H](C)c1ccc(NC(=O)COc2cccc(C)c2)cc1 442192 RRLUYWOMFOJTQT-HNNXBMFYSA-N 297.398 4.526 0 50 CJAA Cc1ccc(/C=C/C(=O)Nc2ccc(Cl)cc2Cl)o1 443112 QFEJQENMJXBYMO-FNORWQNLSA-N 296.153 4.547 0 50 CJAA CCCCCc1ccc(OC(=O)c2ccc(C)cc2)cc1 22002057 OFNFLSYTTLXGBM-UHFFFAOYSA-N 282.383 4.947 0 50 CJAA Cc1cc(N(C)C2CCCCC2)nc2cc(Cl)ccc12 35337227 JUYGTBPJAHZINM-UHFFFAOYSA-N 288.822 4.966 0 50 CJAA CC(C)(C)c1ccccc1[C@H](N)c1ccc(Cl)cc1 132603509 SLPFGRRTBSGFDL-MRXNPFEDSA-N 273.807 4.686 0 50 CJAA Cc1cnc(CSCc2csc(C3CCCC3)n2)o1 170602780 NMDANYUBRRNSEP-UHFFFAOYSA-N 294.445 4.531 0 50 CJAA COc1c(C)cc(CN[C@@H](C)c2cc(C)cc(C)c2)cc1C 170623046 MIKYYORRVVVDQZ-KRWDZBQOSA-N 297.442 4.780 0 50 CJAA CC(C)[C@@H](NCc1ccccc1)c1cc2ccccc2o1 170625059 OOJVVWCNDUEOOM-LJQANCHMSA-N 279.383 4.920 0 50 CJAA C[C@]12CCCC[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 253499745 YJDYCULVYZDESB-CWTKERLFSA-N 274.448 4.988 0 50 CJAA CCOc1ccc(Nc2cc(C)c3ccccc3n2)cc1 191199 MEWSMMGVDHTULF-UHFFFAOYSA-N 278.355 4.686 0 50 CJAA O=Cc1cc(Cl)ccc1OCc1cccc2ccccc12 467998 DIDVIVSUNULPIS-UHFFFAOYSA-N 296.753 4.885 0 50 CJAA O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccccc1 4712888 NPMIZUWUCMCBRB-UHFFFAOYSA-N 287.318 4.838 0 50 CJAA C/C(=C/c1ccc(Oc2ccccc2)cc1)c1cnccn1 2325741659 MREMMCZWVWISNB-SQFISAMPSA-N 288.350 4.829 0 50 CJAA O=C(c1ccccc1)c1ccc(Oc2ccccc2)cc1 1675854 ITVUPWDTDWMACZ-UHFFFAOYSA-N 274.319 4.710 0 50 CJAA biogenic,in-vitro Cc1ccc2c(c1)[C@@H]1OCCC[C@H]1[C@H](c1cccs1)N2 35360408 HMSVJRMMRGMPKQ-JCURWCKSSA-N 285.412 4.691 0 50 CJAA Cc1nnc2cc(-c3ccccc3)c3cc(Cl)ccc3n12 39254023 YTBXDJDBTGZLRK-UHFFFAOYSA-N 293.757 4.511 0 50 CJAA O=Cc1ccc(-c2cccc(-c3ccc(C=O)cc3)c2)cc1 116817459 JOAUBPSPFGRWSQ-UHFFFAOYSA-N 286.330 4.646 0 50 CJAA CC[C@H](C)c1ccc2oc(-c3ccc(N)cc3)nc2c1 277380 HMWNYDODKXTURV-NSHDSACASA-N 266.344 4.591 0 50 CJAA CCc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 376215 CNOAEKYRSMRFHU-UHFFFAOYSA-N 294.181 4.808 0 50 CJAA Cc1ccccc1NC(=O)N1CCC[C@H]1c1cccc(F)c1 36620934 LPPOBMCUQXPHFN-KRWDZBQOSA-N 298.361 4.503 0 50 CJAA Fc1cc(Cl)c(Cl)c(SC(F)(F)F)c1 263624457 QRCJTHWSDRRFLJ-UHFFFAOYSA-N 265.058 4.744 0 50 CJAA O=C(Nc1ccccc1Cc1ccccc1)c1cccs1 1055999 BGURSYBWTOBQAK-UHFFFAOYSA-N 293.391 4.591 0 50 CJAA CCCCOc1ccc(CNc2ccc(F)c(F)c2)cc1 4989390 PCOOQTZWJBTBKE-UHFFFAOYSA-N 291.341 4.756 0 50 CJAA CC1=CC=C/C(=C/C=C2\C=Nc3ccc(Cl)cc32)N1C 334157077 WUKYZKFHDVNANW-ILAABFCFSA-N 282.774 4.729 0 50 CJAA C=CC(=O)Nc1ccc(Sc2ccc(Cl)cc2)cc1 1335329919 BNYFUQMDMHQAQG-UHFFFAOYSA-N 289.787 4.616 0 50 CJAA FC1(F)CCC[C@@H](Nc2ccc3ncsc3c2)CC1 2325770581 CPQBEONTWPTIIV-SNVBAGLBSA-N 282.359 4.676 0 50 CJAA Cc1cc(-c2cc(C)c(O)c(C)c2C)c(C)c(C)c1O 57034 IOJCFCLZQBXCIQ-UHFFFAOYSA-N 270.372 4.615 0 50 CJAA CCCCCc1ccc(-c2ccc(CC(=O)OC)cc2)cc1 4050178 CEBIIYXRIQMIBJ-UHFFFAOYSA-N 296.410 4.802 0 50 CJAA CCC(=O)N1c2ccc(C)cc2[C@H](c2ccccc2)C[C@@H]1C 1138493 PHVUTHATCRAWDL-RDJZCZTQSA-N 293.410 4.662 0 50 CJAA Cc1ccc(C(=O)Nc2ccccc2C(C)(C)C)cc1C 382542 BKBVZHOWKCJVNH-UHFFFAOYSA-N 281.399 4.853 0 50 CJAA CCC(=O)Nc1nc(-c2ccc(C)c3ccccc23)cs1 444492 YHKXBNSRADJRRI-UHFFFAOYSA-N 296.395 4.620 0 50 CJAA CCCC[C@H]1C[C@H]1C(=O)Nc1ccc2ccccc2c1 2885513 VIXVPTDFGFNMGZ-DOTOQJQBSA-N 267.372 4.605 0 50 CJAA Cc1ccccc1NC(=O)c1ccccc1-c1ccccc1 5013259 IEVASFKKLSKBBS-UHFFFAOYSA-N 287.362 4.914 0 50 CJAA Cc1cc2ncn(Cc3ccc(C(C)(C)C)cc3)c2cc1C 5545708 BQYNIPRKHAMXMM-UHFFFAOYSA-N 292.426 4.999 0 50 CJAA C[C@H]1CC(=O)c2cc3c(cc21)C(C)(C)[C@H](C)C3(C)C 33609800 WWKFORUUJNAPKB-QWRGUYRKSA-N 256.389 4.581 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)c2ccc(C)cc2)cc1 252962 ROZDQSIXQCKVAK-AWEZNQCLSA-N 267.372 4.761 0 50 CJAA CSc1ccc(OC(=O)Nc2ccccc2C)cc1C 398821 KCRZTHOSIIUNBM-UHFFFAOYSA-N 287.384 4.636 0 50 CJAA CCc1ccc(NC(=O)c2cccc(Cl)c2Cl)cc1 452486 STORMPXTLYBMPH-UHFFFAOYSA-N 294.181 4.808 0 50 CJAA CCc1c(C(=O)Nc2ccc(Cl)cc2F)csc1C 13325616 ZLHGCYUTSMYQNV-UHFFFAOYSA-N 297.782 4.664 0 50 CJAA CC1=CC(C)(C)Nc2ccc(OC(=O)c3ccccc3)cc21 55373 OEEHFISDBQJLJD-UHFFFAOYSA-N 293.366 4.513 0 50 CJAA CCOC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1 169716 FSLOLRKVZPTMHC-UHFFFAOYSA-N 299.757 4.665 0 50 CJAA Cc1cc2c3c(c1)c(-c1ccccc1)c(C)n3CCC2 1021939 PIJUYPHMPVRHIJ-UHFFFAOYSA-N 261.368 4.871 0 50 CJAA Cc1cc(Cl)ccc1OCCCCN1CCCCCC1 2838926 DOXUTRWGBLLWIK-UHFFFAOYSA-N 295.854 4.683 0 50 CJAA CCCCOC(=O)Oc1ccc2oc(=S)sc2c1 3131576 WHSOLVYLKFUIAT-UHFFFAOYSA-N 284.358 4.539 0 50 CJAA biogenic CCCC(=O)c1cc(-c2ccccc2)cc(Cl)c1O 110161583 YEGMEHMVLYLFKK-UHFFFAOYSA-N 274.747 4.695 0 50 CJAA CCc1cccc(CC)c1NC(=O)CCCc1ccccc1 1114032 NHFCWMWZESNGEY-UHFFFAOYSA-N 295.426 4.773 0 50 CJAA CN(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1 1691249 QPCPLFFZEHXWIJ-UHFFFAOYSA-N 280.198 4.625 0 50 CJAA Cc1ccc(C(C)C)c(OCCCNCc2ccccc2)c1 3001732 YDYCPZIPGPQPHW-UHFFFAOYSA-N 297.442 4.677 0 50 CJAA Cc1ccc(-c2onc3ccc(Br)cc23)cc1 5014204 XERPXBKECGQUQQ-UHFFFAOYSA-N 288.144 4.566 0 50 CJAA Cc1cc(C)c(NC(=S)Nc2ccc(F)cc2)c(C)c1 401754 HHTITUNBJJLSLQ-UHFFFAOYSA-N 288.391 4.560 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](F)CC[C@@]43C)[C@H]1CCC2=O 254486352 VEIJPKLFFNQFJO-BBNZPBLFSA-N 290.422 4.856 0 50 CJAA C[C@H](N[C@H](c1ccccc1)C1CCCC1)c1cccc(O)c1 442781417 IRZKREYONDNDEU-MGPUTAFESA-N 295.426 4.974 0 50 CJAA CCc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1 64148 ZOQYPRYNOUJVCQ-FMIVXFBMSA-N 285.774 4.554 0 50 CJAA Cc1c(Cl)cccc1NC(=O)Nc1ccc(Cl)cc1 143017 NCWPXAQIZGVUHA-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA Cc1ccc(NC(=O)Nc2ccc(C)cc2C)c(C)c1 307890 NVFVYWVOXRSTQB-UHFFFAOYSA-N 268.360 4.564 0 50 CJAA CC[C@@H]1CCCCN1Cc1nc(-c2ccc(C)cc2)oc1C 11842836 ANHQZAJMMDNEQE-QGZVFWFLSA-N 298.430 4.723 0 50 CJAA CCCCOc1ccc(-c2ccc(C)cc2)cc1C=O 32249651 UMKHUUIWHQTONO-UHFFFAOYSA-N 268.356 4.653 0 50 CJAA C1=C[C@H]2C[C@H]1C1[C@H]3C=C[C@@H](C3)C12Sc1ccccc1 101053287 SDDALJGVILROCA-MNGGJHDRSA-N 266.409 4.546 0 50 CJAA Clc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1ccccc1)N2 103520284 CXOFUBJHHGOFDV-FHLIZLRMSA-N 299.801 4.975 0 50 CJAA Cc1cc(-c2nc(-c3c(C)noc3C)cs2)ccc1F 186994057 RAJBPJCXUBXLEY-UHFFFAOYSA-N 288.347 4.529 0 50 CJAA CC1=NO[C@]2(C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@H]2C1 584904337 ZMHRUUYCGRNDLK-MUIFIZLQSA-N 263.425 4.784 0 50 CJAA COP(=O)(OC)C1(Nc2ccc(C)cc2)CCCCC1 2464403 RMBQRFBEFYHBGW-UHFFFAOYSA-N 297.335 4.553 0 50 CJAA Cc1cc(N2C[C@H](C)C[C@@H](C)C2)nc2cc(Cl)ccc12 35337240 FGMXYMYOSVYBPL-VXGBXAGGSA-N 288.822 4.679 0 50 CJAA Cc1c2c(nc3ccc(C(C)(C)C)cc13)O[C@H](C)CC2 98042897 HGKGTNXPFXRVQB-LLVKDONJSA-N 269.388 4.554 0 50 CJAA Clc1ccc(Cl)c(SCCc2ccccn2)c1 327886 MPWKUEBEFUFYHP-UHFFFAOYSA-N 284.211 4.723 0 50 CJAA O=C(Nc1ccc(Cl)cc1)Oc1ccccc1Cl 395059 VIWNWUXEGKNPGU-UHFFFAOYSA-N 282.126 4.604 0 50 CJAA Cc1ccc(Cl)cc1NC(=O)OC1CCCCC1 395414 YLMQOQGAMIJLIX-UHFFFAOYSA-N 267.756 4.530 0 50 CJAA CCCCc1ccc(NC(=S)NCc2ccccc2)cc1 2836731 XCALERKPVSFNRB-UHFFFAOYSA-N 298.455 4.516 0 50 CJAA Cc1ccc2nc(S[C@@H](C)c3ccccc3)[nH]c2c1 5818425 HGXHUXYAQCGSIQ-LBPRGKRZSA-N 268.385 4.725 0 50 CJAA C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3C[C@H](O)CC[C@@]3(C)[C@@H]1CC2 27524930 DJTOLSNIKJIDFF-JUZIFECCSA-N 276.464 4.780 0 50 CJAA Cc1cc(Cl)cc(CNCCC(C)(C)C(F)(F)F)c1 2325766874 YRYOBYIISQQBIH-UHFFFAOYSA-N 293.760 4.717 0 50 CJAA O=C(NCCC1=CCCCC1)c1c(Cl)cccc1Cl 442433 GLDOZZNSDYWICD-UHFFFAOYSA-N 298.213 4.614 0 50 CJAA CC1(C)[C@]2(c3ccccc3)[C@H]3C=C[C@H]3[C@@]12c1ccccc1 105292971 CHKJVZRGMOCLPQ-YHELAOLJSA-N 272.391 4.718 0 50 CJAA C[C@@]12CC[C@@H](F)C[C@@H]1CC(=O)[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257345736 HHRNEBJGKOZABS-NLWPCKECSA-N 292.438 4.936 0 50 CJAA O=C(NC1CCCCCCCCCCC1)c1ccco1 93559 INIGWJOAUJGWEC-UHFFFAOYSA-N 277.408 4.683 0 50 CJAA CC(=O)c1c(C)cc(C)n(-c2ccc(Cl)cc2)c1=S 2581108 YHHSKARQWCZBGN-UHFFFAOYSA-N 291.803 4.680 0 50 CJAA C[C@@H](Nc1ccc(CCC(F)(F)F)cc1)c1ccccn1 179605904 QCKPNKYLFJPUNR-GFCCVEGCSA-N 294.320 4.750 0 50 CJAA Cc1cccc(C)c1NC(=O)c1ccc(Cl)cc1Cl 224994 ZVOSNGIEPWTFKD-UHFFFAOYSA-N 294.181 4.863 0 50 CJAA CCc1ccccc1NC(=O)c1ccc(Cl)cc1Cl 250076 OMFRFHIWKIZMCR-UHFFFAOYSA-N 294.181 4.808 0 50 CJAA c1ccc2c(c1)N[C@H]1CCCC[C@H]1C1(CCCCC1)N2 439785 BHWUYXIYYUKRQR-CABCVRRESA-N 270.420 4.786 0 50 CJAA CC[C@H](C)c1ccccc1NC(=O)Cc1ccc(F)cc1 860397 RNYUVDGQFWRZMT-ZDUSSCGKSA-N 285.362 4.520 0 50 CJAA C=C[n+]1c(C(C)C)cc(-c2ccccc2)cc1C(C)C 5285164 KRLDBURHOWOZLF-UHFFFAOYSA-N 266.408 4.988 0 50 CJAA CN1C(=O)c2ccccc2-c2ccccc2-c2ccccc21 45069770 DZGZWHHULNXMGD-UHFFFAOYSA-N 285.346 4.611 0 50 CJAA Clc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@@H](c1ccccc1)N2 114877857 FNZXKBQNQHNXPH-KBRIMQKVSA-N 285.774 4.584 0 50 CJAA CCC(CC)(CC)C(=O)N[C@H](C)[C@H]1C[C@H]1c1ccccc1 1875261531 KMHCLEDILNGSKG-OIISXLGYSA-N 287.447 4.511 0 50 CJAA CC[C@@H](C)c1ccc(NC(=O)c2ccc(C)cc2)cc1 252961 ROZDQSIXQCKVAK-CQSZACIVSA-N 267.372 4.761 0 50 CJAA O=C(Nc1cccc(Cl)c1Cl)Oc1ccccc1 396649 ONTZAHBSGAUSHB-UHFFFAOYSA-N 282.126 4.604 0 50 CJAA Cc1ccc(OC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 398658 YGOZWJLOFNGIEV-UHFFFAOYSA-N 296.153 4.913 0 50 CJAA CC[C@@H](C(=O)Nc1ccc(Cl)cc1F)c1ccccc1 3416373 VUNMYPYADLFJBC-CYBMUJFWSA-N 291.753 4.611 0 50 CJAA Cc1ccc(C(=O)Nc2c(C)cccc2C(C)C)s1 13326561 GAYWHCSRQLYUDV-UHFFFAOYSA-N 273.401 4.741 0 50 CJAA COc1ccc(-c2ccc3cc(Cl)ccc3n2)c(OC)c1 32537426 NMLFDVVHQOLKMV-UHFFFAOYSA-N 299.757 4.572 0 50 CJAA C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C[C@H](O)C[C@H]12 254758792 ROWZULHCENOYAY-YEMRUFCGSA-N 276.464 4.780 0 50 CJAA CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(C)cc1 359068 OALBKACWVKKCEZ-HNNXBMFYSA-N 297.398 4.526 0 50 CJAA CC(C)(C)CC(=O)Nc1ccc(OCc2ccccc2)cc1 455658 XZRJCGYPJSLSFB-UHFFFAOYSA-N 297.398 4.640 0 50 CJAA CCCCNC(=O)Nc1cc(Cl)c(Cl)cc1Cl 2170924 MNPPQQXGOLKQOC-UHFFFAOYSA-N 295.597 4.568 0 50 CJAA CCCOc1ccc2c(=O)c(-c3ccccc3)coc2c1C 2902437 XIXJPHVHNLSBOS-UHFFFAOYSA-N 294.350 4.557 0 50 CJAA biogenic O=Cc1c(-c2cc(Cl)ccc2Cl)[nH]c2ccccc12 3675789 QOJYMODMCNPOPE-UHFFFAOYSA-N 290.149 4.954 0 50 CJAA CC[C@@](C)(c1ccccc1)[C@H](OC(C)=O)c1ccccc1 409656 CIOHRHPVIZMEAY-MOPGFXCFSA-N 282.383 4.659 0 50 CJAA O=C(OCc1ccco1)N(c1ccccc1)c1ccccc1 3039073 WYNNOUSTYFVODQ-UHFFFAOYSA-N 293.322 4.755 0 50 CJAA Cc1cccc(C)c1OCCCCCCN1CCCCC1 3106075 AJDLUIFQPDZQKO-UHFFFAOYSA-N 289.463 4.729 0 50 CJAA Cc1n[nH]c(-c2ccccc2)c1Sc1ccccc1 4746297 RCASZSIXUCEYMF-UHFFFAOYSA-N 266.369 4.536 0 50 CJAA CCOc1ccccc1/C=C/c1ccc2cccc(O)c2n1 4755265 BONVWXPNSHCTIR-ZRDIBKRKSA-N 291.350 4.510 0 50 CJAA O=C(c1ccccc1)c1ccc2oc3ccccc3c2c1 4798771 GRGOAGFQWWNEEP-UHFFFAOYSA-N 272.303 4.817 0 50 CJAA in-vitro c1ccc(C2(c3ccccc3)N=N[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1 169615921 KMGIZFUYWMDNIG-STEAMIEHSA-N 288.394 4.811 0 50 CJAA COc1ccc(-c2nc(C(C)C)nn2C2CCCCC2)cc1 1614423205 NAIXCTODCKOYRF-UHFFFAOYSA-N 299.418 4.582 0 50 CJAA CC1CCC(C)(CNC(=O)NC2CCCCCCC2)CC1 1674062270 AYEHHJNOWCNRRB-UHFFFAOYSA-N 294.483 4.615 0 50 CJAA Cc1ccc(Cl)cc1NC(=O)O[C@@H]1CCCC[C@@H]1C 395403 PQWFVQUFPPFWCQ-SMDDNHRTSA-N 281.783 4.776 0 50 CJAA Cc1ccc([C@@H]2Nc3ccc(C)cc3[C@H]3OCCC[C@@H]32)cc1 9280377 ODHXHSFZYHLEKU-UXPWSPDFSA-N 293.410 4.938 0 50 CJAA C[Si](C)(C)/C1=C\CCCCCCCCC[C@@H]1O 169827561 HSJGAKSXDOSLQQ-RHIYTYFCSA-N 254.490 4.676 0 50 CJAA FC(F)Oc1c(C(F)F)ccc(Cl)c1Cl 263623636 JFLXGJVEBZBQHC-UHFFFAOYSA-N 263.017 4.532 0 50 CJAA C[C@H](c1ccccc1)n1c(C(F)(F)F)nc2ccccc21 462670 JOMVTRBJGBHZEP-LLVKDONJSA-N 290.288 4.664 0 50 CJAA Fc1ccc(CNc2nc3c(Cl)cccc3s2)cc1 528104 KICZFTBNBREQMU-UHFFFAOYSA-N 292.766 4.701 0 50 CJAA CC[C@H](C)c1ccccc1NC(=O)c1ccc(C)s1 1001938 HWAIQJVBNIZLDZ-NSHDSACASA-N 273.401 4.822 0 50 CJAA CCCC[C@H](CC)CNC(=O)Nc1ccc(Cl)cc1 2818668 OLGZHWKIWVYFHY-LBPRGKRZSA-N 282.815 4.678 0 50 CJAA CC1=NC(c2ccccc2)(c2ccccc2)c2ccccc2O1 4006663 ZUDSVYRYMDTSJF-UHFFFAOYSA-N 299.373 4.789 0 50 CJAA Cc1ccc(-c2csc(-c3ccc(N)cc3)n2)cc1C 11632148 XROZJEHQHFHYKJ-UHFFFAOYSA-N 280.396 4.676 0 50 CJAA O=C(Cc1ccc(F)cc1Cl)c1coc2ccccc12 160753519 DNGATNJGGLAUDU-UHFFFAOYSA-N 288.705 4.651 0 50 CJAA Cc1scc(C(=O)NC2CCCCC2)c1-c1ccccc1 2738114 GHTBQCGXOPIMLT-UHFFFAOYSA-N 299.439 4.786 0 50 CJAA Cc1cc(Cl)cc(C)c1OCCCCNC(C)(C)C 2932089 UTTDYXXJZANQAB-UHFFFAOYSA-N 283.843 4.504 0 50 CJAA CSc1ccc(CN2CCCC[C@@H]2c2cccnc2)cc1 6715458 NDVXKBWPODQJFN-GOSISDBHSA-N 298.455 4.531 0 50 CJAA Cc1ccc(-c2nc(NCC(C)C)c3ccccc3n2)cc1 203730 OWJHLGZAYAWVBO-UHFFFAOYSA-N 291.398 4.673 0 50 CJAA Cc1ccc(N[P@](C)(=O)Oc2ccccc2)c(C)c1 282019 PWDQHWPCVKDLNF-LJQANCHMSA-N 275.288 4.617 0 50 CJAA CCc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2 15017853 BKNHSYCWCPLZQU-VDGAXYAQSA-N 293.410 4.884 0 50 CJAA CC[C@H](C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 297302 VJUYBGVGARAWGU-LURJTMIESA-N 280.582 4.631 0 50 CJAA CC[C@H](C(=O)Nc1cc(Cl)ccc1C)c1ccccc1 362262 OLWTTWOPYGEEQB-HNNXBMFYSA-N 287.790 4.781 0 50 CJAA Clc1cccc(OCCCCCCN2CCCCC2)c1 2494132 LXKXCCJFOWBMCZ-UHFFFAOYSA-N 295.854 4.765 0 50 CJAA Cc1cc(C(=O)O)sc1-c1ccc(C(C)C)cc1 2538888 GBFPEJNVULONSA-UHFFFAOYSA-N 260.358 4.545 0 50 CJAA Clc1cc(C(Cl)(Cl)Cl)nc2ccccc12 2564324 AAAIMZMBCBBTQL-UHFFFAOYSA-N 280.969 4.715 0 50 CJAA CC1(O)C[C@@]23CCCCCCCCCC[C@]2(CC(O)C3)C1 101050359 ZETHFQBLTNITIP-BTRQGYIVSA-N 294.479 4.573 0 50 CJAA C[C@@H]1CCC[C@@H](CCOCCOc2ccccc2Cl)C1 3461103 RDKTYWSTBAEILJ-CABCVRRESA-N 296.838 4.952 0 50 CJAA O=C(Nc1ccccc1Cl)Oc1ccc(Cl)cc1 396485 FMLPKRCHAIOBTD-UHFFFAOYSA-N 282.126 4.604 0 50 CJAA CCc1cccc(C)c1NC(=O)[C@@H](CC)c1ccccc1 456839 HGVIUZCKILISPN-KRWDZBQOSA-N 281.399 4.690 0 50 CJAA CCc1cccc2c(C(C)=O)cn(Cc3ccc(F)cc3)c12 4759434 XLYMQNAVARQPFB-UHFFFAOYSA-N 295.357 4.594 0 50 CJAA O=Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1O 138572312 LUZKOPOUFFNCCX-UHFFFAOYSA-N 274.319 4.539 0 50 CJAA COc1ccc2[nH]cc(Sc3ccc(Cl)cc3)c2c1 139980710 JRWDWMBAZSFMDE-UHFFFAOYSA-N 289.787 4.981 0 50 CJAA C1=C(C2=C[C@@H]3CC[C@@H]4CC[C@@H]2[C@@H]34)[C@@H]2CC[C@H]3CC[C@@H]1[C@@H]32 230116124 CHNDIBFBKLOVKW-LOXUKDFISA-N 266.428 4.971 0 50 CJAA CCCC[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)O)CC2)CC1 242722927 XYKCCZSKCZRZST-BIAGXBKMSA-N 266.425 4.874 0 50 CJAA Cc1ccc(NC(=O)Nc2cc(Cl)ccc2C)c(C)c1 395377 ZQIJECMQIWBONI-UHFFFAOYSA-N 288.778 4.909 0 50 CJAA O=C(NC1CCCCC1)N(c1ccccc1)c1ccccc1 6864312 HWUDQLQVYFTXEO-UHFFFAOYSA-N 294.398 4.867 0 50 CJAA O=C(Nc1ccccc1)Nc1ccc(OC2CCCC2)cc1 65365262 FDLJIDVYXAVYMW-UHFFFAOYSA-N 296.370 4.652 0 50 CJAA CC(C)CN(CC(C)C)C(=O)c1ccc(C(C)C)cc1 475592 AFTWQASAABQIRF-UHFFFAOYSA-N 275.436 4.564 0 50 CJAA C[C@]12CC(=O)CC[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 5276520 ROVSAVJEBQAVFO-UNFYMZTQSA-N 274.448 4.988 0 50 CJAA C[C@]12CCCC[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257346304 XWCQCIXHSIXOAW-DNEVWPOVSA-N 274.448 4.988 0 50 CJAA Cc1ccc(Cl)c(-c2nccn2C2(C3CC3)CC2)c1F 1857669887 ARZFZZRJFRKGJQ-UHFFFAOYSA-N 290.769 4.550 0 50 CJAA CC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(CN)CCC[C@]21C 1641244 JVVXZOOGOGPDRZ-XUVXKRRUSA-N 285.475 4.779 0 50 CJAA CC[C@H](C)Oc1ccc(NC(=O)Nc2ccccc2)cc1 9207643 DDESFLFGBHYECX-ZDUSSCGKSA-N 284.359 4.508 0 50 CJAA CC(C)N(CC[C@H](c1ccccc1)c1ccccn1)C(C)C 39279292 GFXULIDILONRED-LJQANCHMSA-N 296.458 4.722 0 50 CJAA Cc1ccccc1N[C@H]1C[C@H](C)Nc2c(C)cccc21 27703 PYQLHHXQFQICHB-YOEHRIQHSA-N 266.388 4.661 0 50 CJAA Clc1ccc(OCc2ccccc2)c(Cl)c1 341453 VGXNWZVQHZSHCK-UHFFFAOYSA-N 253.128 4.572 0 50 CJAA c1ccc(-c2nc(NC3CCCC3)c3ccccc3n2)cc1 435268 WSTDGGDTEZNZHK-UHFFFAOYSA-N 289.382 4.651 0 50 CJAA Cc1ccccc1COc1c(Cl)cc(Cl)cc1C=O 1061967 PDMDVKZGOOHOTP-UHFFFAOYSA-N 295.165 4.693 0 50 CJAA Cc1ccccc1C(=O)N[C@H](C)c1ccc2ccccc2c1 1108971 PNLGQULYJADVGW-OAHLLOKOSA-N 289.378 4.639 0 50 CJAA S=c1sc2ccccc2n1CNc1ccccc1 1666694 ILQSOMABDWQHPR-UHFFFAOYSA-N 272.398 4.502 0 50 CJAA CC[C@@H]1CCCCN1CCCOc1ccc(Cl)cc1C 2932343 LGSZYVNQMMEDSH-MRXNPFEDSA-N 295.854 4.682 0 50 CJAA CCCCOCP(=O)(CCCC)COCCCC 4949837 MOHZPWXOCQEVKU-UHFFFAOYSA-N 278.373 4.698 0 50 CJAA c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1 55387822 MXHTZQSKTCCMFG-UHFFFAOYSA-N 287.406 4.889 0 50 CJAA in-vitro Cc1ccccc1NC(=O)Nc1ccc(Cl)c(Cl)c1 249911 DDQLMDQVUDQBHM-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA CC[C@@H](C)c1ccc(NC(=O)NC2CCCCC2)cc1 388972 IHHCYNCBOYLATG-CYBMUJFWSA-N 274.408 4.654 0 50 CJAA CC[C@@H](C)NCCCCOc1ccc(C(C)(C)C)cc1C 2822011 BUHPXDNDPMCNNS-MRXNPFEDSA-N 291.479 4.840 0 50 CJAA CCN(CC)CCCCCOc1cc(C)cc(C)c1C 2880411 YQAYJGCJXWJIJX-UHFFFAOYSA-N 277.452 4.503 0 50 CJAA CCC[C@H](C)NC(=O)/C(=C/c1ccccc1)c1ccccc1 4917080 WCEUKBCYYLIZFO-DAMBIUFKSA-N 293.410 4.532 0 50 CJAA CC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)c1 16125826 GJSSKZPNVPUDAD-UHFFFAOYSA-N 264.246 4.575 0 50 CJAA NC[C@H](CCCCCc1ccccc1)c1ccccc1 44124668 BPYDPKBGZKEDRV-IBGZPJMESA-N 267.416 4.532 0 50 CJAA Cc1ccc(N[C@H](C)c2nc3ccccc3o2)cc1C 182420212 NCUVENLNFRWBGE-CYBMUJFWSA-N 266.344 4.618 0 50 CJAA O=C(O)CCCc1ccccc1-c1ccc(Cl)cc1F 1875336486 GJBARBKKFCUGJZ-UHFFFAOYSA-N 292.737 4.553 0 50 CJAA Cc1cccc(Nc2nc(-c3ccccc3)cs2)c1 407173 QMXHEOZPLFYWQO-UHFFFAOYSA-N 266.369 4.862 0 50 CJAA O=C(OCc1ccccc1)c1ccc(-c2ccccc2)cc1 1075382 FLYIMCRIZNIKLD-UHFFFAOYSA-N 288.346 4.711 0 50 CJAA Cc1cc(C)c(OCCCCCCN2CCCC2)c(C)c1 2900478 BWMJHPOJJSDTSU-UHFFFAOYSA-N 289.463 4.647 0 50 CJAA CN(C)Cc1ccccc1Nc1cccc(Cl)c1Cl 96026894 KLWNYVNLAVIELX-UHFFFAOYSA-N 295.213 4.799 0 50 CJAA c1ccc(P2[C@@H]3CCCC[C@H]3[C@H]3CCCC[C@H]32)cc1 605691266 QOLWHCLVGDUQQY-DZGDQSPQSA-N 272.372 4.925 0 50 CJAA CC(=O)c1cccc(OCc2ccc(Cl)cc2Cl)c1 168761 QXALPCTYXQPDIL-UHFFFAOYSA-N 295.165 4.775 0 50 CJAA CCc1cc(C)cc(OC(=O)Nc2cccc(Cl)c2)c1 399580 DUFHAQDYDTZOMI-UHFFFAOYSA-N 289.762 4.822 0 50 CJAA O=C(Nc1cccc(F)c1)Nc1ccc2ccccc2c1 400244 PAHFMEGQWIQDSH-UHFFFAOYSA-N 280.302 4.623 0 50 CJAA CC(C)N(CC[C@@H](c1ccccc1)c1ccccn1)C(C)C 39279291 GFXULIDILONRED-IBGZPJMESA-N 296.458 4.722 0 50 CJAA Cc1nc(-c2cc3sccc3s2)n(CC(C)(C)C)n1 1875348487 SDWAZPXCNUESPO-UHFFFAOYSA-N 291.445 4.576 0 50 CJAA CC1(C)c2ccccc2-c2cc(Br)ccc21 114629794 VECLPBKDHAALGQ-UHFFFAOYSA-N 273.173 4.755 0 50 CJAA in-vitro CCO[C@H]1c2ccccc2N[C@@H](c2ccccc2)C1(C)C 349827 KHTYNLROBTUVKB-ROUUACIJSA-N 281.399 4.957 0 50 CJAA CCCCOc1cc(Cl)cc(Cl)c1OCC 201503190 FVNLEIOIVLBJDH-UHFFFAOYSA-N 263.164 4.571 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC=CC[C@]43C)[C@@H]1CCC2=O 253644932 ISJVDMWNISUFRJ-JMHGAPFMSA-N 272.432 4.764 0 50 CJAA O=C(c1ccccc1)c1ccc2[nH]c3ccccc3c2c1 5008615 KRVWAQOVNROOGA-UHFFFAOYSA-N 271.319 4.552 0 50 CJAA C[C@@]12CCC[C@@H]1[C@H]1CC[C@H]3C(=O)CCC[C@]3(C)[C@@H]1CC2 253590047 AXMPUTNPYVTBSL-VTUFONIJSA-N 274.448 4.988 0 50 CJAA c1ccc(-c2nc3cnc4ccccc4c3s2)cc1 197150 LHGQMWURUMTIIZ-UHFFFAOYSA-N 262.337 4.512 0 50 CJAA CC(C)COC(=O)Oc1c(Cl)cc(Cl)cc1Cl 276822 UDQGCNQSIVYSON-UHFFFAOYSA-N 297.565 4.818 0 50 CJAA FC(F)(F)c1cnc(Oc2ccccc2)c(Cl)c1 1385870 SOHOIHROGVVRAL-UHFFFAOYSA-N 273.641 4.546 0 50 CJAA CCCN(CC1CC1)c1cc(C)c2ccc(Cl)cc2n1 23634655 JKAXGZFFPVGRTL-UHFFFAOYSA-N 288.822 4.823 0 50 CJAA FC(F)Oc1cc(Cl)c(Cl)c(C(F)F)c1 263625141 XDJAOBVGBHDVJF-UHFFFAOYSA-N 263.017 4.532 0 50 CJAA Cc1ccc(C(=O)Nc2cc(C)ccc2C)c(Cl)c1 457914 RBEJGZMQERIBGA-UHFFFAOYSA-N 273.763 4.518 0 50 CJAA Clc1ccc(-c2noc(CCC3CCCC3)n2)cc1 618225 VZIHQNJTAAFPDP-UHFFFAOYSA-N 276.767 4.513 0 50 CJAA CC(C)(C)NCCCCOc1cccc(Cl)c1Cl 2900377 DJTJMFCDFPBYGA-UHFFFAOYSA-N 290.234 4.541 0 50 CJAA CC1=Nc2c([nH]c3ccccc23)-c2cc(C)ccc2N1 3182538 NCDBSVDXBCIHEU-UHFFFAOYSA-N 261.328 4.619 0 50 CJAA O=C(O)CCCCCCCCCCCCCCC(=O)O 3861298 QQHJDPROMQRDLA-UHFFFAOYSA-N 286.412 4.617 0 50 CJAA endogenous,in-man CCOc1ccc2ccccc2c1CNCc1cccs1 4488537 CEFHJFXCRGCSRF-UHFFFAOYSA-N 297.423 4.590 0 50 CJAA Cc1cc(-c2ccccc2)nc(SCc2ccccc2)n1 4828535 VQYVMPZDLCJNMO-UHFFFAOYSA-N 292.407 4.744 0 50 CJAA O=C(NC1CCCCC1)c1sc2ccccc2c1Cl 41940 WFVSRWULBFFFLV-UHFFFAOYSA-N 293.819 4.617 0 50 CJAA Cc1ccc2c(c1)sc1nc(-c3ccccc3)cn12 59929 DOMRGJMKEBORFK-UHFFFAOYSA-N 264.353 4.524 0 50 CJAA C[C@@H](O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 168739 JWZHTVMCIIZMBD-SNVBAGLBSA-N 297.181 4.626 0 50 CJAA C/C=C(\C)CNc1cc(-c2ccccc2)ccc1OC 280378 CEFXGMXZYQALNV-LNKIKWGQSA-N 267.372 4.740 0 50 CJAA CC(C)OC(=O)Nc1c(C(C)C)cccc1C(C)C 398150 QSXORXVYCJKSGG-UHFFFAOYSA-N 263.381 4.890 0 50 CJAA Cc1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1C 2865008 AGWWDZXGNAMDEE-UHFFFAOYSA-N 295.165 4.829 0 50 CJAA O=C(Nc1ccc(Cl)c(Cl)c1)OC1CCCCC1 395297 CZRDJGBRLSZZOL-UHFFFAOYSA-N 288.174 4.875 0 50 CJAA Cc1ccc(SCC[C@@H](O)c2ccc(Cl)cc2)cc1 1404578 FBVKIBFGULXEFW-MRXNPFEDSA-N 292.831 4.864 0 50 CJAA CCCC[C@H](CC)C(=O)Nc1ccc2ccccc2c1 1601258 PJTOXMLANHZIJR-AWEZNQCLSA-N 269.388 4.995 0 50 CJAA CC(=O)c1ccc(Oc2ccc(Cl)c(C)c2)cc1 19979247 CLZLXIBVWOGERP-UHFFFAOYSA-N 260.720 4.643 0 50 CJAA CC1(C)c2ccccc2-c2c(Br)cccc21 82048419 SXOUNESKHJIXNK-UHFFFAOYSA-N 273.173 4.755 0 50 CJAA in-vitro CC(C)(C)NC(=O)N1c2ccccc2Sc2ccccc21 88008 VEHORJYPKNVWKA-UHFFFAOYSA-N 298.411 4.797 0 50 CJAA in-vivo Cc1ccc(NC(=O)C[C@H](C)c2ccccc2)cc1Cl 859772 XGLFLFFQYZQXRT-ZDUSSCGKSA-N 287.790 4.781 0 50 CJAA Clc1cccc(CN2CCc3ccccc3C2)c1Cl 19536873 DXLZYJXGZRHYFD-UHFFFAOYSA-N 292.209 4.552 0 50 CJAA C[C@H]1CCC[C@]1(C(=O)c1ccccc1)[Si](C)(C)C 169832197 RQVQJAPJDJEPSD-BBRMVZONSA-N 260.453 4.768 0 50 CJAA CC1(C)CCC(CNC(=O)NC2CCCCCCC2)CC1 1681485435 NWXSPEQIPIICNC-UHFFFAOYSA-N 294.483 4.615 0 50 CJAA CC(C)n1cnc(CN[C@H](C)c2cccc3ccsc23)c1 2325783737 YMSACQCUVRFTBL-CYBMUJFWSA-N 299.443 4.530 0 50 CJAA Cc1ccc(OCCn2c(C(C)C)nc3ccccc32)cc1 608404 JWVGVXNCZLBNIG-UHFFFAOYSA-N 294.398 4.547 0 50 CJAA O=Cc1ccccc1Oc1ccc(Cl)cc1Cl 167666 AEAYPCKDEZKJMI-UHFFFAOYSA-N 267.111 4.598 0 50 CJAA CCCCC(=O)[C@@H](CCC)Sc1ccoc1C 1850293 PEYZZTQOVLTVHN-CQSZACIVSA-N 254.395 4.608 0 50 CJAA endogenous,in-man CC1(C)Nc2ccc(O)cc2-c2c1ssc2=S 3880355 AWGMTNPSUKZUHK-UHFFFAOYSA-N 281.427 4.572 0 50 CJAA aggregator O=C(c1ccc(F)c(F)c1)c1ccc(Cl)c(Cl)c1 4254402 HQJWUFQWYPSNRV-UHFFFAOYSA-N 287.092 4.503 0 50 CJAA c1ccc(CSc2nnc(Nc3ccccc3)s2)cc1 317168 UFGCBNVUTIIWBF-UHFFFAOYSA-N 299.424 4.574 0 50 CJAA Cc1ccc(OCCCCN[C@@H](C)c2ccccc2)c(C)c1 2823660 LYGAAHYMZHBKOM-SFHVURJKSA-N 297.442 4.813 0 50 CJAA Fc1ccc(OCCCCCOc2ccc(F)cc2)cc1 2880334 YDVDPJLOTGEUIO-UHFFFAOYSA-N 292.325 4.593 0 50 CJAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CN 3860856 JVVXZOOGOGPDRZ-SLFFLAALSA-N 285.475 4.779 0 50 CJAA in-vitro Cc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 4069922 LBQIPCOCAIGLPZ-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA Cc1ccc(Nc2nc(-c3ccccc3)cs2)cc1 6962148 XJMKZRVSZRZXQN-UHFFFAOYSA-N 266.369 4.862 0 50 CJAA CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1 56547 PBBGSZCBWVPOOL-HDICACEKSA-N 270.372 4.785 0 50 CJAA biogenic,world COc1ccc(CN[C@H]2CCCC[C@@H]2C)c2ccccc12 293187 GMTJIBVWBOAREF-KSSFIOAISA-N 283.415 4.517 0 50 CJAA Cc1ccc(Cl)cc1NC(=O)C[C@@H](C)c1ccccc1 318966 PSESEQPAPYZLDW-CYBMUJFWSA-N 287.790 4.781 0 50 CJAA O=C(Nc1cccc(Cl)c1)Nc1cnc2ccccc2c1 4741267 PUEYGWSPHUPHGP-UHFFFAOYSA-N 297.745 4.532 0 50 CJAA Cc1ccccc1NC(=O)N1CCC[C@@H]1c1cccc(F)c1 36620933 LPPOBMCUQXPHFN-QGZVFWFLSA-N 298.361 4.503 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC=C4CCCC[C@@]43C)[C@H]1CC[C@@H]2O 253589848 ADWFPYROOHCVON-VWQYPGANSA-N 274.448 4.700 0 50 CJAA FC(F)Oc1ccc(Cl)c(C(F)F)c1Cl 263624874 UVODITVEQNDXAC-UHFFFAOYSA-N 263.017 4.532 0 50 CJAA Cc1sc(Nc2cccc(O)c2)nc1-c1ccccc1 2883582 CPCUAVJNLCVIFM-UHFFFAOYSA-N 282.368 4.568 0 50 CJAA COc1cccc2c(C)cc(NCCC3=CCCCC3)nc12 23634397 RDVQNXARFBQAPO-UHFFFAOYSA-N 296.414 4.854 0 50 CJAA CCCCCC[C@](C)(Sc1ccccc1)C(=O)OC 45074608 YWJXRWOXPNAUGV-INIZCTEOSA-N 280.433 4.681 0 50 CJAA O=C(Nc1ccccc1)Oc1ccc(-c2ccccc2)cc1 390081 PTXUGVDMQHMELI-UHFFFAOYSA-N 289.334 4.965 0 50 CJAA CCN1c2ccccc2Sc2cc(Cl)ccc21 400025 XOVGCKPQBBCMIX-UHFFFAOYSA-N 261.777 4.963 0 50 CJAA Cc1ccccc1NC(=O)N1CCC[C@@H]1c1ccccc1C 36621076 IOCVNBCFMGZCCL-GOSISDBHSA-N 294.398 4.672 0 50 CJAA c1ccc(Nc2ccncc2Oc2ccccc2)cc1 60293814 JYZUKJACRQUZEM-UHFFFAOYSA-N 262.312 4.618 0 50 CJAA C1=C[C@@H]2[C@@H]1[C@@]1(c3ccccc3)N=N[C@@]2(c2ccccc2)[C@H]2C[C@@H]21 230114189 IMRQPODFXPPBNC-OKAKVDCISA-N 298.389 4.695 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@H]1CC[C@H]2O 257357922 QUKZBUCPOSYYFO-NMAPUUFXSA-N 276.464 4.780 0 50 CJAA O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 84701 ZNQCSLYENQIUMJ-UHFFFAOYSA-N 281.142 4.637 0 50 CJAA biogenic,in-vitro CC(C)c1ccc(NC(=O)c2cccc(Cl)c2)cc1 210719 XFAVISVVUOEDDV-UHFFFAOYSA-N 273.763 4.716 0 50 CJAA c1ccc(-c2cc(N3CCCCC3)c3ccccc3n2)cc1 1423111 HYCVPCISSSUCAZ-UHFFFAOYSA-N 288.394 4.892 0 50 CJAA Cc1ccc(C(C)C)cc1NC(=O)/C=C/c1ccccc1 1739745 HQCPBJNPKRQCQJ-ZRDIBKRKSA-N 279.383 4.770 0 50 CJAA O=C1c2ccccc2C[C@@H](c2ccccc2)[C@@H]1c1ccccc1 2173570 FBZAFVCWAFBBHR-SFTDATJTSA-N 298.385 4.993 0 50 CJAA Cc1cc(OCCCCN2CCCCC2)cc(C)c1Cl 23634545 YXNIEIQGGLIDKA-UHFFFAOYSA-N 295.854 4.602 0 50 CJAA O=C(O)Cc1ccc(-c2ccccc2Cl)c2ccccc12 71771420 BAJAVTCOZQZADS-UHFFFAOYSA-N 296.753 4.787 0 50 CJAA O=Cc1ccc(Cl)cc1Oc1ccc(Cl)cc1 161360737 LXVLIWXQHOFVKR-UHFFFAOYSA-N 267.111 4.598 0 50 CJAA O=C(Nc1ccccc1Cl)Nc1cccc2cccnc12 28973 DAGLKMLVHYYMAQ-UHFFFAOYSA-N 297.745 4.532 0 50 CJAA Cc1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1 1234392 HFTQMNGNILHKGR-UHFFFAOYSA-N 287.362 4.914 0 50 CJAA Cc1nnc(Nc2cccc3ccccc23)c2ccccc12 1246874 XEWUWKLXPHBFTM-UHFFFAOYSA-N 285.350 4.835 0 50 CJAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@H](C)[Si](C)(C)C 257356976 LJXHXWOSWZDKLL-BARDWOONSA-N 284.516 4.719 0 50 CJAA O=C(OCc1ccccc1Cl)c1cccc2ccccc12 471624 HZGHHECERAZXIF-UHFFFAOYSA-N 296.753 4.850 0 50 CJAA O=C1c2ccccc2C(=Cc2ccccc2)c2ccccc21 1020195 ZBDXDMJVRUZKDX-UHFFFAOYSA-N 282.342 4.820 0 50 CJAA Cc1ccc(OC(=O)/C=C/c2cccc3ccccc23)cc1 1155526 WFWIYBUTFIJGKB-SDNWHVSQSA-N 288.346 4.767 0 50 CJAA CC[C@H](C)Oc1ccc(C(=O)N(CC)c2ccccc2)cc1 10287442 BJSRLPXGOLENRL-HNNXBMFYSA-N 297.398 4.531 0 50 CJAA Cc1cccc(NC(=O)N2CCC[C@@H]2c2ccccc2C)c1 36620842 ZFPPAMSJDQUNHA-GOSISDBHSA-N 294.398 4.672 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@H]34)[C@@H]1CCC2=O 257346265 WYRCRDCGMYGWKP-MVFSYPETSA-N 260.421 4.598 0 50 CJAA CCC/C=C\CCCCCCCCCC[C@@H](O)[C@H](C)N 1775953748 BPUUVXWJPCOCMG-FDICQLOXSA-N 283.500 4.952 0 50 CJAA Clc1ccc(N2COc3ccc4ccccc4c3C2)cc1 1091721 KOEDHNPQKQFKPD-UHFFFAOYSA-N 295.769 4.850 0 50 CJAA CO[C@H](C)c1ccc(-c2cnc(C(C)C)s2)cc1 96159908 UYNPRUWDDAHHSH-LLVKDONJSA-N 261.390 4.641 0 50 CJAA CC(C)c1cccc(C(C)C)c1OCCCn1ccnc1 2901633 ZYIFSTIQKASYGM-UHFFFAOYSA-N 286.419 4.599 0 50 CJAA CC1=C(C)[C@@]2(C)[C@@]3(C)N=NN(c4ccccc4)[C@@]3(C)[C@]12C 101043382 SASJXELBNDHQAJ-TVFCKZIOSA-N 281.403 4.767 0 50 CJAA C[Si](C)(C)N(c1cccc(Cl)c1)[Si](C)(C)C 170172364 QFZHUSXLYYOLGX-UHFFFAOYSA-N 271.940 4.816 0 50 CJAA C1=C(C2=C[C@@H]3CC[C@@H]4CC[C@@H]2[C@@H]34)[C@@H]2CC[C@@H]3CC[C@@H]1[C@@H]32 216398469 CHNDIBFBKLOVKW-BNMZUOQLSA-N 266.428 4.971 0 50 CJAA Cc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@@H](c1cccc(Cl)c1)N2 222348490 QGNXKIRWSQZUJN-ZTFGCOKTSA-N 299.801 4.893 0 50 CJAA C[C@]12CCC[C@@H]1[C@H]1CC=C3C[C@H](O)CC[C@]3(C)[C@@H]1CC2 253596004 LYFPAZBMEUSVNA-UPGMHYFXSA-N 274.448 4.700 0 50 CJAA Clc1ccc(-c2nc(-c3ccccc3)no2)c(Cl)c1 70236 WMJVJVBCUBCALD-UHFFFAOYSA-N 291.137 4.710 0 50 CJAA CCCCN(CCCC)C(=O)N(CCCC)CCCC 4290038 SNDGLCYYBKJSOT-UHFFFAOYSA-N 284.488 4.911 0 50 CJAA C1=C2CCCC3=Cc4ccccc4OC23Oc2ccccc21 4799655 LYEJVCFCUNTVTO-UHFFFAOYSA-N 288.346 4.819 0 50 CJAA CC[C@@H](C)Oc1ccc(NC(=O)Nc2ccccc2)cc1 9207640 DDESFLFGBHYECX-CYBMUJFWSA-N 284.359 4.508 0 50 CJAA C[C@@]12CC3CC(c4ccc(O)cc4)(C1)C[C@](C)(C3)C2 17242929 TWSBXJSZMPALGE-DWLODGJJSA-N 256.389 4.640 0 50 CJAA Cc1ccc(-c2csc3sc4ccccc4[n+]23)cc1 22018571 XPEMQQXBTSPQRT-UHFFFAOYSA-N 282.413 4.677 0 50 CJAA C[C@H]1CC(=O)c2cc3c(cc21)C(C)(C)[C@@H](C)C3(C)C 33609797 WWKFORUUJNAPKB-WDEREUQCSA-N 256.389 4.581 0 50 CJAA CCOP(=O)(OCC)C1([Si](C)(C)C(C)(C)C)CC1 169829259 YLFRPVMQELNUIZ-UHFFFAOYSA-N 292.432 4.833 0 50 CJAA Cc1ccc(-c2cccnc2)cc1NC(=O)CC1CCCC1 225431481 NIIRTTXTGBUVCA-UHFFFAOYSA-N 294.398 4.576 0 50 CJAA Cc1ccc(NC(=O)CCCc2ccccc2)c(Cl)c1 372484 CIHRJGAXNRDEQG-UHFFFAOYSA-N 287.790 4.610 0 50 CJAA CCc1ccc(Nc2nc(-c3ccc(O)cc3)cs2)cc1 1122821 REYKXYDJRFFLAY-UHFFFAOYSA-N 296.395 4.822 0 50 CJAA CCCCNCCCCCOc1ccccc1C(C)C 2899542 VDKIZRAKUFOEGJ-UHFFFAOYSA-N 277.452 4.749 0 50 CJAA CC(C)n1c(/C=C/c2ccc(F)cc2)nc2ccccc21 4136438 IQCFMCMCBBQSBV-FMIVXFBMSA-N 280.346 4.927 0 50 CJAA CC(=O)c1ccc(OCc2cccc3ccccc23)cc1 4342694 XHGPJYNGYBQSNX-UHFFFAOYSA-N 276.335 4.621 0 50 CJAA COc1ccccc1/C=C/CNc1cccc(Cl)c1C 4989410 AFTVOYISFZWXAL-SOFGYWHQSA-N 287.790 4.782 0 50 CJAA Cc1ccccc1O[C@H](C)C(=O)Nc1ccccc1C(C)C 12137968 QHLOQYLVURJYEH-OAHLLOKOSA-N 297.398 4.524 0 50 CJAA CC(C)C[C@H](N)C1(c2ccc(Cl)c(Cl)c2)CCC1 114743135 GTAZMMQMOXAQLH-AWEZNQCLSA-N 286.246 4.789 0 50 CJAA CC[C@@H](C)c1ccc(NC(=O)[C@H](C)Oc2ccccc2)cc1 373272 MFJXTDPBAILXBH-CABCVRRESA-N 297.398 4.606 0 50 CJAA Cc1ccccc1NC(=O)Oc1ccc2ccccc2c1 410322 QQCCVTKNECUQRF-UHFFFAOYSA-N 277.323 4.759 0 50 CJAA CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)C 2384338 FYQGBXGJFWXIPP-OJROSNHMSA-N 266.425 4.905 0 50 CJAA in-man CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@@H](C)c1ccccc1 25662694 HZQGVIGDGRFMNJ-ATLSCFEFSA-N 288.431 4.794 0 50 CJAA Cc1ccc([C@@H](C)NC(=O)Nc2cccc(Cl)c2)cc1 48507248 UICNPRGXEKDYOT-GFCCVEGCSA-N 288.778 4.531 0 50 CJAA CC1(C)[C@@]2(c3ccccc3)[C@@H]3CC[C@H]3[C@@]12c1ccccc1 253588192 ORLWPLKEHIVOFI-UKAVVXHISA-N 274.407 4.942 0 50 CJAA CCOc1ccccc1Nc1nc(-c2ccccc2)cs1 73663 ZVAHBCQSAVUWKH-UHFFFAOYSA-N 296.395 4.952 0 50 CJAA Cc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1C 98223 ZPZCFASISNKSEI-UHFFFAOYSA-N 273.763 4.518 0 50 CJAA Cc1occc1C(=O)Nc1ccc(Oc2ccccc2)cc1 168502 BAFBWKIHXZQQMP-UHFFFAOYSA-N 293.322 4.633 0 50 CJAA COc1ccc(C(=O)c2ccc(Cl)cc2)c2ccccc12 444084 LKQLIJUPOHGVOM-UHFFFAOYSA-N 296.753 4.733 0 50 CJAA CC[C@@H](C)c1ccccc1NC(=O)c1ccc(C)s1 1001937 HWAIQJVBNIZLDZ-LLVKDONJSA-N 273.401 4.822 0 50 CJAA Cc1cccc2c1[C@@H](C)C[C@@H]2Nc1ccc2c(c1)ncn2C 2325759423 RZBCRHPEGBTUCV-BBRMVZONSA-N 291.398 4.542 0 50 CJAA CC(C)c1ccccc1Nc1cccc(-n2cccn2)c1 2356167006 QZPLUMGDDXKGIU-UHFFFAOYSA-N 277.371 4.739 0 50 CJAA COc1ccc(C[C@H](C)Nc2ccc(F)c(Cl)c2)cc1 279963 OFTSDRLISFYUJS-NSHDSACASA-N 293.769 4.531 0 50 CJAA CC(=O)N1c2ccccc2[C@](C)(c2ccccc2)CC1(C)C 975014 JLYYIDKYCOIPQS-FQEVSTJZSA-N 293.410 4.528 0 50 CJAA Nc1ccc(SCc2ccc(Cl)c(Cl)c2)cc1 2584628 SIYQOFPSXMRXTP-UHFFFAOYSA-N 284.211 4.868 0 50 CJAA Cc1c(Cl)cccc1NC(=O)C1[C@@H]2CCC=CCC[C@@H]12 4697619 LBCRDZMSJMKMCO-CHWSQXEVSA-N 289.806 4.579 0 50 CJAA Brc1cccc(CSc2ccccc2)c1 19929544 SOGYZFXXJKBABD-UHFFFAOYSA-N 279.202 4.741 0 50 CJAA C[C@]12CC[C@@H]3[C@H](C[C@H](F)[C@H]4CCCC[C@@]43C)[C@@H]1CCC2=O 257345856 LIFJWOIWTDODDG-XMOMREJFSA-N 292.438 4.936 0 50 CJAA Cc1cccc(-c2ccnc(C(F)F)c2)c1Br 725273595 NQHUTDOUEDAEHA-UHFFFAOYSA-N 298.130 4.757 0 50 CJAA CCCCN(CCCC)C(=O)/C=C/c1ccccc1Cl 2738506 HJWBUHRXSFFJSH-VAWYXSNFSA-N 293.838 4.782 0 50 CJAA C1=C(c2ccccc2)NN(c2ccccc2)[C@@H]1c1ccccc1 4016833 FBNAYEYTRHHEOB-NRFANRHFSA-N 298.389 4.794 0 50 CJAA CC(C)(C)c1cc(C(=O)C2CC2)cc(C(C)(C)C)c1O 45067747 OWCRIRPVXQAKRY-UHFFFAOYSA-N 274.404 4.580 0 50 CJAA Clc1ccccc1-c1cc(-c2nc3ccccc3[nH]2)on1 225371100 FJGJCFLQGNMSNV-UHFFFAOYSA-N 295.729 4.538 0 50 CJAA Fc1c(Cl)cc(Cl)cc1SC(F)(F)F 263625014 WBGFAEUZHLGLRD-UHFFFAOYSA-N 265.058 4.744 0 50 CJAA FC(F)(F)Sc1ccccc1CNCc1ccccc1 725270043 DEHBIIXQHOXEGS-UHFFFAOYSA-N 297.345 4.588 0 50 CJAA CC(C)c1ccc(NCCC(=O)c2ccc(F)cc2)cc1 2522078 BBBWJMAGFFSLCI-UHFFFAOYSA-N 285.362 4.634 0 50 CJAA CCCCC1CCC(C(=O)Nc2ccccc2OC)CC1 2866550 AGZRYUMIODSVRV-UHFFFAOYSA-N 289.419 4.630 0 50 CJAA CCCCNCCCCCCOc1cc(C)cc(C)c1 2900207 SDEKVQILIITXAS-UHFFFAOYSA-N 277.452 4.632 0 50 CJAA C=C1c2cc(C)ccc2NC(=O)N1c1cccc(Cl)c1 445576 MZUUYLCLNODIFD-UHFFFAOYSA-N 284.746 4.671 0 50 CJAA Cc1cc(C)cc(-c2nc(-c3ccc(Cl)cc3)no2)c1 496722 UNXIOEWBSBAZOU-UHFFFAOYSA-N 284.746 4.674 0 50 CJAA CCc1cc2c(SCc3ccccc3)ncnc2s1 572863 LOBIIJMFTNGTJQ-UHFFFAOYSA-N 286.425 4.546 0 50 CJAA c1ccc(Cc2ccc(Cc3ccccc3)cc2)cc1 1670422 LTGXPINWZFIICV-UHFFFAOYSA-N 258.364 4.868 0 50 CJAA Brc1ccc2c(c1)Sc1ccccc1N2 1723249 JEWIAYIESCUSKQ-UHFFFAOYSA-N 278.174 4.657 0 50 CJAA CCCCCCC(=O)N[C@H](C)c1cccc2ccccc12 6756251 BGEHENCXVAUKOA-OAHLLOKOSA-N 283.415 4.987 0 50 CJAA CCn1c(-c2ccc(Cl)cc2)cc2ccccc21 398426 RDGJHACBRDMTRY-UHFFFAOYSA-N 255.748 4.982 0 50 CJAA c1ccc(C(c2ccccc2)c2nc3ccccc3[nH]2)cc1 3876505 LJAKIPHFUHHTOQ-UHFFFAOYSA-N 284.362 4.743 0 50 CJAA CCOc1ccc(C2=CC=C(c3ccc(O)cc3)C2)cc1 5465545 VKGWMNRHKBWFHB-UHFFFAOYSA-N 278.351 4.662 0 50 CJAA CCCC[C@@H](CC)CN(C=O)C[C@H](CC)CCCC 137685889 NJRHNQQJFQCODE-IAGOWNOFSA-N 269.473 4.878 0 50 CJAA Clc1cccc(C2(N3CCCCC3)CCCCC2)c1 584650015 HUHBTESMMFLCAN-UHFFFAOYSA-N 277.839 4.985 0 50 CJAA Cc1ccccc1C(=O)Nc1cc(Cl)cc(Cl)c1 101422 MDYDBVFTNMPYOL-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA Cc1ccc(Cl)cc1NC(=S)Nc1ccc(F)cc1 619670 KHAVQLDHHWUORZ-UHFFFAOYSA-N 294.782 4.596 0 50 CJAA CCCCOc1ccc2cc(Br)ccc2c1 2381139 LIQQRPRDWMYCPK-UHFFFAOYSA-N 279.177 4.781 0 50 CJAA in-vitro C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc(-c2ccccc2)o1 239174054 PEVCRSCXYSGEJZ-IJEWVQPXSA-N 297.398 4.501 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)C1=CCC2=O 257345978 NVBXLNNOHHYUQV-NAHQNRHBSA-N 272.432 4.908 0 50 CJAA Cc1cc(O)c(Cl)cc1-c1ccc2ccccc2n1 1772701294 DRNMPIYJHGIEGK-UHFFFAOYSA-N 269.731 4.569 0 50 CJAA CCCn1c(Nc2ccc(Cl)cc2)nc2ccccc21 513491 RTCQSFVZQCSWHR-UHFFFAOYSA-N 285.778 4.843 0 50 CJAA Cc1ccc(C)c2c1CC[C@]13CC=CC[C@@]21CSC3 101037652 DVDSPCUAGCVCFU-ZWKOTPCHSA-N 270.441 4.571 0 50 CJAA O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccccc1 46284 GIXMMHJWAHQSSW-UHFFFAOYSA-N 288.350 4.683 0 50 CJAA Cc1ccccc1C(=O)Nc1ccc(Cl)cc1Cl 101452 OLDRIRCHGCKATA-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA Cc1cc(Cl)cc(Cc2cc(Cl)cc(C)c2O)c1O 393929 PLYLXUREZURVOA-UHFFFAOYSA-N 297.181 4.612 0 50 CJAA O=C(Nc1cc(F)ccc1F)Sc1ccc(Cl)cc1 398378 PISIMJZDMRCGFZ-UHFFFAOYSA-N 299.729 4.942 0 50 CJAA O=Cc1c(Cl)cc(Cl)cc1COc1ccc(F)cc1 2513191 VCNBNXKDISQHEH-UHFFFAOYSA-N 299.128 4.524 0 50 CJAA Cc1ccc(OCCCCN[C@H](C)c2ccccc2)c(C)c1 2823661 LYGAAHYMZHBKOM-GOSISDBHSA-N 297.442 4.813 0 50 CJAA Cc1ccc(NC(=O)Nc2ccc(Cl)cc2C)cc1 4741269 AKDAIADLEACSDI-UHFFFAOYSA-N 274.751 4.601 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)/C=C/c2ccccc2)cc1 5476784 RLLQJNGGICVGFA-HNRFISLBSA-N 279.383 4.852 0 50 CJAA COc1ccccc1Nc1cc(C)nc2c(C)cccc12 6614588 LUFVCZZMEZFDDF-UHFFFAOYSA-N 278.355 4.604 0 50 CJAA Clc1ccc(OCc2ccc(Br)cc2)cc1 70236454 HDEJQIWGILOCQR-UHFFFAOYSA-N 297.579 4.682 0 50 CJAA in-vitro FC(F)(F)c1cc(OCc2ccccc2)ccc1Cl 261493903 LSHFBABJWIRFHI-UHFFFAOYSA-N 286.680 4.938 0 50 CJAA C[P@](=O)(Nc1ccc(F)cc1)Oc1ccc(Cl)cc1 282079 UUARWHHBCLZUPW-LJQANCHMSA-N 299.669 4.793 0 50 CJAA Clc1cccc(Nc2nc(-c3cccnc3)cs2)c1 613530 UJXBRDPMQOTJKF-UHFFFAOYSA-N 287.775 4.602 0 50 CJAA Cc1cccc(OCCCOc2cccc(C)c2C)c1C 2885539 JNKULNAYXGCWOJ-UHFFFAOYSA-N 284.399 4.768 0 50 CJAA CCN(CC)CCCCCOc1c(C)cc(C)cc1C 2902141 ZWXBYTQTZNQOOL-UHFFFAOYSA-N 277.452 4.503 0 50 CJAA CC(C)CN(CC(C)C)Cn1c(=S)oc2ccccc21 3131560 FTDRYANQWGHTLC-UHFFFAOYSA-N 292.448 4.535 0 50 CJAA CCCCc1cc(Br)cc(Br)c1 65356421 UMRPDJSLYFLVNX-UHFFFAOYSA-N 292.014 4.554 0 50 CJAA Cc1cc(OCc2cccc3nsnc23)ccc1C(C)C 471483 ZGOWZYPAZBQOFK-UHFFFAOYSA-N 298.411 4.702 0 50 CJAA Cc1coc2cc3oc(=O)c(-c4ccc(F)cc4)cc3cc12 4540414 UXSMUMBUWDSWHG-UHFFFAOYSA-N 294.281 4.654 0 50 CJAA Cc1ccc(NC(=O)c2ccc(Cl)cc2)c(Cl)c1 6852187 LGAVXYCHLPTYAH-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA C[C@@]12CCCC(=O)[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 25545352 AXMPUTNPYVTBSL-LXRBNPELSA-N 274.448 4.988 0 50 CJAA Cc1cccc2[nH]c(-c3ccc([C@H]4CCCCO4)s3)nc12 67724594 AFMDJQCAXSONPP-CYBMUJFWSA-N 298.411 4.841 0 50 CJAA C[C@H](N[C@H](C)Cc1ccoc1)c1ccc(Cl)c(Cl)c1 2325870451 YMUIJESCOHVJBF-MNOVXSKESA-N 298.213 4.868 0 50 CJAA O=C(Nc1ccccc1)Nc1cc(Cl)cc(Cl)c1 182186 HXAALNHUNDFNAG-UHFFFAOYSA-N 281.142 4.637 0 50 CJAA Cc1cccc(OCCCCCOc2cccc(C)c2)c1 2875166 WBZGXUOVKMGWBO-UHFFFAOYSA-N 284.399 4.932 0 50 CJAA Cc1cc(C)c(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1 3897890 COWSGYHRIUFVME-UHFFFAOYSA-N 297.442 4.767 0 50 CJAA O=C(c1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1 4290124 BJPFNIYUGJARNB-UHFFFAOYSA-N 285.557 4.878 0 50 CJAA Fc1ccc(-c2csc3nc(Cl)nc(Cl)c23)cc1 41582559 ACNYXHBKBROYLT-UHFFFAOYSA-N 299.157 4.804 0 50 CJAA CC1(C)OC(c2ccc(Cl)cc2)=Nc2ccccc21 196459261 WGRNYMFHVFPPCJ-UHFFFAOYSA-N 271.747 4.684 0 50 CJAA CCCCN(CCCC)C(=O)Nc1ccc(C)c(C)c1 2167701 AIYSSRSKDGVHAF-UHFFFAOYSA-N 276.424 4.738 0 50 CJAA O=C(Nc1cnc2ccccc2c1)Nc1ccccc1Cl 9874548 BJASQDQGQKYMOB-UHFFFAOYSA-N 297.745 4.532 0 50 CJAA CC1=CC[C@H]2C[C@H]1[C@H](c1ccc(N(C)C)cc1)OC2(C)C 100397868 IKRRUIHRPYXQEQ-JQHSSLGASA-N 285.431 4.575 0 50 CJAA S=c1nc[nH]c2scc(-c3ccc(Cl)cc3)c12 87072 OBZFUUIPSWALDY-UHFFFAOYSA-N 278.789 4.674 0 50 CJAA CCN(CC)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 395323 BSPDTMQMWNZWAB-UHFFFAOYSA-N 295.597 4.521 0 50 CJAA CCc1ccc(CNc2ccc(C)c3c2OC(C)(C)C3)cc1 4054813 DIAGDLIHENAZGO-UHFFFAOYSA-N 295.426 4.883 0 50 CJAA Cc1cc(C)c(C(=O)Nc2ccc(Cl)cc2F)c(C)c1 6731232 DQIMINPVEVSJMY-UHFFFAOYSA-N 291.753 4.657 0 50 CJAA CC1(C)[C@]2(c3ccccc3)[C@@H]3C=C[C@H]3[C@@]12c1ccccc1 253590595 CHKJVZRGMOCLPQ-QCFAMHMHSA-N 272.391 4.718 0 50 CJAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](C)[Si](C)(C)C 257356977 LJXHXWOSWZDKLL-LXTVHRRPSA-N 284.516 4.719 0 50 CJAA FC(F)c1cc(-c2cscc2Br)ccn1 725273428 BDMNQFYBDARSRT-UHFFFAOYSA-N 290.132 4.510 0 50 CJAA CC(=O)C[C@H](c1ccccc1)[C@H](CC(C)=O)c1ccccc1 3151745 IZRWUWHABJCDLX-WOJBJXKFSA-N 294.394 4.512 0 50 CJAA CC(C)c1ccc(/C=C/C(=O)n2cnc3ccccc32)cc1 4838201 GKODELJLMKJVTJ-FMIVXFBMSA-N 290.366 4.513 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)N2CCCC[C@H]2C)cc1 6725577 ZQGZNYYRVGGBKL-UONOGXRCSA-N 274.408 4.606 0 50 CJAA Brc1ccc2c(c1)Nc1ccccc1S2 39397604 SXBVYXOFICMKHD-UHFFFAOYSA-N 278.174 4.657 0 50 CJAA CC1=Nc2ccc(Cl)cc2/C1=C/C=C1C=CN(C)C=C1 334157104 NNUDGNVORDIARF-PJQLUOCWSA-N 282.774 4.729 0 50 CJAA Cc1sc(-c2cccnc2)nc1-c1c[nH]c2ccccc12 103914 KZRKHUSYEKBIRK-UHFFFAOYSA-N 291.379 4.662 0 50 CJAA O=C(CCC1CCCCC1)Nc1ccccc1Cl 311502 SOOHFOJKFUPGET-UHFFFAOYSA-N 265.784 4.639 0 50 CJAA CC(C)C[C@H](N(C)C)C1(c2ccc(Cl)cc2)CCC1 531272 UNAANXDKBXWMLN-INIZCTEOSA-N 279.855 4.738 0 50 CJAA biogenic,world CCc1ccc(CCC(=O)Nc2cccc3ccccc23)o1 539872 DLBZIUBHQHSOIY-UHFFFAOYSA-N 293.366 4.567 0 50 CJAA Cc1ccc(C2=NN[C@H](c3ccc(C(C)C)cc3)S2)cc1 2992675 KNQGETUQFFEANU-SFHVURJKSA-N 296.439 4.815 0 50 CJAA CSc1ccccc1NC(=S)Nc1cccc(C)c1 6967667 VZSBXOOWDFQUID-UHFFFAOYSA-N 288.441 4.526 0 50 CJAA Fc1cc(Cl)cc(SC(F)(F)F)c1Cl 263623726 KDESXHKHOACIRP-UHFFFAOYSA-N 265.058 4.744 0 50 CJAA Cc1c(-c2ncccc2Cl)[nH]c2ccc(Cl)cc12 670426133 ZMRQCQFMUFQWHW-UHFFFAOYSA-N 277.154 4.845 0 50 CJAA Cn1nc(-c2cccc(Cl)c2)c2cc(Cl)ccc21 2325901455 GYIXJFCPWCFYGR-UHFFFAOYSA-N 277.154 4.547 0 50 CJAA Cc1cccc(Oc2cc(C)nc3ccc(C)cc23)c1 136907 ALJRTHSNMPJHEJ-UHFFFAOYSA-N 263.340 4.952 0 50 CJAA CC(C)(C)c1ccc(SCCc2ccccn2)cc1 171424 PYBNSNINRSAOQU-UHFFFAOYSA-N 271.429 4.714 0 50 CJAA CCc1ccc(-c2csc(-c3ccc(O)cc3)n2)cc1 453297 SESMMRIJGBMOSE-UHFFFAOYSA-N 281.380 4.745 0 50 CJAA Cc1cc(OC(=O)c2ccccc2Cl)ccc1Cl 6700664 JHBVWPLSRDZHLN-UHFFFAOYSA-N 281.138 4.521 0 50 CJAA O=C1NC2(CCCCC2)C2=C(CCCC2)N1c1ccccc1 71771674 YYNLDVCSWJAWSG-UHFFFAOYSA-N 296.414 4.747 0 50 CJAA C1=C[C@H]2C[C@H]1[C@H]1N=NC3(c4ccccc4-c4ccccc43)[C@H]21 229941471 LKDLQMFMBWFODU-MBZVMHRFSA-N 284.362 4.567 0 50 CJAA Cc1cc(C)c2nc(-c3ccc(C)s3)cc(C(=O)O)c2c1 2765244 MYARBKQEYBVYEG-UHFFFAOYSA-N 297.379 4.587 0 50 CJAA Cc1ccc(C)c(N[C@@H](C)c2nnc(-c3cccs3)o2)c1 127894534 DPEKCNRHZXHAFK-LBPRGKRZSA-N 299.399 4.588 0 50 CJAA C[C@H](N[C@@H](c1ccccc1)C1CCCC1)c1cccc(O)c1 442781419 IRZKREYONDNDEU-YWZLYKJASA-N 295.426 4.974 0 50 CJAA Cc1ccc(C)c(-n2cc(-c3ccccc3)[nH]c2=S)c1 245560 FACFYWXHBCSAFA-UHFFFAOYSA-N 280.396 4.819 0 50 CJAA c1csc(-c2nnc(-c3cccc4ccccc34)o2)c1 276085 DCAJIBUNDQMIRJ-UHFFFAOYSA-N 278.336 4.618 0 50 CJAA CC[C@@H](c1ccccc1)c1nc(-c2ccc(C)cc2)no1 311232 UCCJOJRKDACUAW-INIZCTEOSA-N 278.355 4.587 0 50 CJAA O=C(Nc1cccc(F)c1)Nc1ccc(Cl)cc1Cl 400183 NLXHQIYUPHOLSV-UHFFFAOYSA-N 299.132 4.777 0 50 CJAA CC(C)c1ccc(NC(=O)CSc2ccccc2)cc1 443900 HWONHDVBRLPDLO-UHFFFAOYSA-N 285.412 4.541 0 50 CJAA CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1 968264 JJCFRYNCJDLXIK-UHFFFAOYSA-N 287.406 4.698 0 50 CJAA biogenic,fda c1ccc(CC(Cc2ccccc2)c2ccccn2)cc1 1675505 YDAIVXONHLUTEW-UHFFFAOYSA-N 273.379 4.651 0 50 CJAA Cc1ccc2[nH]c(C34CC5CC(CC(C5)C3)C4)c(C=O)c2c1 4237910 WNFWXCQJKSCTMG-UHFFFAOYSA-N 293.410 4.757 0 50 CJAA COc1ccccc1OCCCCCCSC(C)C 5284800 YKSHMUKAHNKNQY-UHFFFAOYSA-N 282.449 4.776 0 50 CJAA Clc1cc(-c2ccccc2)ccc1Br 113870853 FWWAYVQEUCNZGP-UHFFFAOYSA-N 267.553 4.770 0 50 CJAA C1=C[C@@H]2[C@@H]1[C@@]1(c3ccccc3)N=N[C@@]2(c2ccccc2)[C@@H]2C[C@H]21 230114183 IMRQPODFXPPBNC-UCGFNCKJSA-N 298.389 4.695 0 50 CJAA O=Cc1cccc(Oc2ccc(Cl)c(Cl)c2)c1 56517 ABQHJSHFFLAGHF-UHFFFAOYSA-N 267.111 4.598 0 50 CJAA O=C(/C=C/c1cccs1)Nc1cc(Cl)ccc1Cl 74055 CCTWENOXIBEAES-GQCTYLIASA-N 298.194 4.707 0 50 CJAA Cc1cccc(C)c1NC(=O)Nc1cccc(Cl)c1 106497 JREMWQIUPFESRR-UHFFFAOYSA-N 274.751 4.601 0 50 CJAA COc1ccc(NC(=O)CCC2CCCCC2)cc1Cl 311898 KDXOEUNCKQIFFF-UHFFFAOYSA-N 295.810 4.648 0 50 CJAA Clc1ccc(Sc2ccc(Cl)cn2)cc1 336453 BQDHPVLMBJLKFM-UHFFFAOYSA-N 256.157 4.540 0 50 CJAA Cc1cccc(S[C@@H](C(C)C)n2nc3ccccc3n2)c1 5419086 SXHQGNUBXZZQPM-KRWDZBQOSA-N 297.427 4.687 0 50 CJAA CC[C@@H](C)Cn1c(COc2ccccc2)nc2ccccc21 616171 ZREAJUKZFXEFSE-OAHLLOKOSA-N 294.398 4.661 0 50 CJAA CCc1c(C(=O)Nc2cccc(SC)c2)csc1C 2754935 PDWZNPOXNNEBKH-UHFFFAOYSA-N 291.441 4.593 0 50 CJAA CCCCNCCCCCOc1cc(C)c(Cl)c(C)c1 2897966 GQKXTOSEQIGIER-UHFFFAOYSA-N 297.870 4.896 0 50 CJAA Clc1ccc(N[C@@H]2CC[C@@H]3CCCC[C@H]3C2)cn1 250087941 NMMKHSFDNACUCO-RWMBFGLXSA-N 264.800 4.506 0 50 CJAA CC1=C(C)[C@@]2(C)[C@]3(C)N(c4ccccc4)N=N[C@@]3(C)[C@]12C 253591590 SASJXELBNDHQAJ-BDXSIMOUSA-N 281.403 4.767 0 50 CJAA CC(C)(C)c1ccc(OCCCCN2CCCCC2)cc1 2494389 JZCUQEYLVCEELA-UHFFFAOYSA-N 289.463 4.629 0 50 CJAA c1ccc(-c2ccc(-c3cn4ccccc4n3)cc2)cc1 3922665 TUKLCPMARFSNQI-UHFFFAOYSA-N 270.335 4.668 0 50 CJAA biogenic CCCCc1nc2ccccc2n1Cc1ccc(C)cc1 13063052 BFWRQMINUXPGFY-UHFFFAOYSA-N 278.399 4.736 0 50 CJAA Cc1ccc(NC(=O)N2CCC[C@H]2c2ccccc2F)cc1 36620444 HUHLIPRKASIMDY-KRWDZBQOSA-N 298.361 4.503 0 50 CJAA CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21 1482101 GWWLWDURRGNSRS-UHFFFAOYSA-N 291.438 4.709 0 50 CJAA world Cc1ccc(C(=O)c2ccc(Cl)c(Cl)c2)cc1 4254575 LZLBIHAQSYPNKX-UHFFFAOYSA-N 265.139 4.533 0 50 CJAA COc1cccc(Nc2cc(C)nc3ccc(Cl)cc23)c1 8300394 YLMVNNFOWWTGAE-UHFFFAOYSA-N 298.773 4.949 0 50 CJAA Cc1ccc(O[C@H](C)c2nc3cc(Cl)ccc3[nH]2)cc1 21658841 OBBBNRKQHADNNB-LLVKDONJSA-N 286.762 4.665 0 50 CJAA COc1cccc(N[C@@H](C)c2ccc(Cl)c(F)c2)c1 215110490 BQSYJYKDCAJBBL-JTQLQIEISA-N 279.742 4.661 0 50 CJAA Cc1ccc2c(CC(=O)Nc3cccc(C)c3C)coc2c1 3524921 COTITFHIGJQZLK-UHFFFAOYSA-N 293.366 4.539 0 50 CJAA CCOc1ccc(Nc2cc(C)nc3c(C)cccc23)cc1 6387529 SZOHPYCPIHKAML-UHFFFAOYSA-N 292.382 4.994 0 50 CJAA Cc1c(Cl)cccc1NC(=O)CCC1CCCC1 474627 BENNDPLQLIHLCI-UHFFFAOYSA-N 265.784 4.557 0 50 CJAA CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1 1658901 RSDDHGSKLOSQFK-RVDMUPIBSA-N 298.382 4.865 0 50 CJAA endogenous,in-man Cc1ccc(NC(=O)[C@@H](C)SCc2ccccc2)cc1C 2960856 CRQLUSUUBPLOPR-OAHLLOKOSA-N 299.439 4.564 0 50 CJAA C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC=CC[C@@]43C)[C@@H]1CCC2=O 3978361 ISJVDMWNISUFRJ-HKQXQEGQSA-N 272.432 4.764 0 50 CJAA biogenic,in-vitro COc1ccc(C(c2ccccc2)c2ccccc2)cc1 4799636 PRAFFVHVGKSHKB-UHFFFAOYSA-N 274.363 4.875 0 50 CJAA biogenic O=C(c1ccccc1)c1c(Cl)cc(Cl)cc1Cl 4823541 QAHGFRPSVORUTJ-UHFFFAOYSA-N 285.557 4.878 0 50 CJAA CC(C)=CCC[C@H](C)CCC[C@@]1(C)OC[C@H](C)O1 5696796 BGVNNNQAQXBIIC-JYJNAYRXSA-N 254.414 4.691 0 50 CJAA CC[C@H](C)N(C(=O)Nc1cccc(Cl)c1)[C@H](C)CC 13737264 REKVKNVVMCDMRK-TXEJJXNPSA-N 282.815 4.771 0 50 CJAA Cc1cc(C(=O)O)ccc1-c1cc(Cl)cc(Cl)c1 65354330 ZTQXLPRZNLQTAP-UHFFFAOYSA-N 281.138 4.667 0 50 CJAA C[C@@H](C(=O)O)c1cccc2c(-c3ccccc3)cccc12 71771504 BPFUGVAQMRYDCU-CYBMUJFWSA-N 276.335 4.695 0 50 CJAA C1=C(C2=C[C@@H]3CC[C@@H]4CC[C@@H]2[C@@H]34)[C@@H]2CC[C@H]3CC[C@@H]1[C@H]32 253588434 CHNDIBFBKLOVKW-XXXUGYHSSA-N 266.428 4.971 0 50 CJAA Cc1ccccc1Nc1ncnc2sc3c(c12)CCCC3 344928 YNCJOWFOVASVGD-UHFFFAOYSA-N 295.411 4.622 0 50 CJAA CC(C)CN(CC(C)C)C(=O)Nc1ccc(C(C)C)cc1 392888 VLXHCVIWWYAVOT-UHFFFAOYSA-N 290.451 4.956 0 50 CJAA C[Si](C)(C)[C@]12CCCCCCCCCC[C@H]1O2 169827628 JNOUXUDFXSQSSB-HUUCEWRRSA-N 254.490 4.916 0 50 CJAA C[C@@]12CC(=O)CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257346124 ROVSAVJEBQAVFO-JUAVELKISA-N 274.448 4.988 0 50 CJAA FC(F)(F)c1cc(-c2ccc3ccccc3c2)no1 61023 VZEGAUWAAHRCCY-UHFFFAOYSA-N 263.218 4.514 0 50 CJAA CCCc1cc(-c2nc(-c3ccc(F)cc3)cs2)ccn1 4785372 QKZNZFDVQQFDLV-UHFFFAOYSA-N 298.386 4.964 0 50 CJAA CCCCOc1c(Cl)cc(Br)cc1Cl 90411448 JJTBAFFOGJDIEJ-UHFFFAOYSA-N 298.007 4.935 0 50 CJAA C[C@H]1CC[C@@H](C)c2[nH]c3c(Br)cccc3c21 675076421 NMTNSUWCZPWQMN-DTWKUNHWSA-N 278.193 4.931 0 50 CJAA CC(C)Nc1nc(-c2ccc(Cl)cc2)nc2ccccc12 102194 IUCZVBKANJIZKR-UHFFFAOYSA-N 297.789 4.771 0 50 CJAA CC(C)c1ccc(NC(=O)CCC2CCCC2)cc1 375895 VEYROTVTTZZOQH-UHFFFAOYSA-N 259.393 4.719 0 50 CJAA O=C(CCC1CCCCC1)Nc1cccc2c1CCCC2 4702883 MTWPJQSROXUFLQ-UHFFFAOYSA-N 285.431 4.864 0 50 CJAA CCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1 5418198 KGBWWTXUSOPASH-UHFFFAOYSA-N 298.382 4.582 0 50 CJAA CC(C)C[C@H](C)[C@](O)(Cc1ccccc1)c1ccccc1 25666407 LFKRQIXEAYDRSH-FXAWDEMLSA-N 282.427 4.799 0 50 CJAA CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(O)cc1 148028 ITOIFWOCQZAASV-UHFFFAOYSA-N 297.398 4.891 0 50 CJAA CC(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 449722 MJRRKYUCTQTSAN-UHFFFAOYSA-N 289.762 4.727 0 50 CJAA CCc1cccc(NC(=O)Nc2ccc(Cl)cc2)c1 473267 RXVSWCLAINUCCZ-UHFFFAOYSA-N 274.751 4.546 0 50 CJAA Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1 1596129 KZSNBJMYJWDVTK-UHFFFAOYSA-N 264.366 4.820 0 50 CJAA in-vitro CCSc1ccccc1C(=O)Nc1ccc2c(c1)CCC2 6703006 DAANLJRCGAJTNY-UHFFFAOYSA-N 297.423 4.540 0 50 CJAA O=C(Nc1ccccc1)Nc1cccc(NC2CCCC2)c1 176339757 ZVHIKLCHKNVOBV-UHFFFAOYSA-N 295.386 4.685 0 50 CJAA C[C@H]1CC(C)(C)Nc2ccc(OC(=O)c3ccccc3)cc21 190937 HNSGJTOGBSRVGW-ZDUSSCGKSA-N 295.382 4.604 0 50 CJAA O=C(Nc1ccc2ncccc2c1)c1cccc2ccccc12 245051 XUTWRAUVQHVUGI-UHFFFAOYSA-N 298.345 4.640 0 50 CJAA Cc1ccc(C(=O)Nc2cccc3c2CCCC3)cc1Cl 316643 KVRJZQUOUROZJE-UHFFFAOYSA-N 299.801 4.780 0 50 CJAA O=C(Nc1ccccc1)O[C@@H](c1ccccc1)C(F)(F)F 532650 KXLYRPXGMALCIH-ZDUSSCGKSA-N 295.260 4.539 0 50 CJAA CCCCc1ccc(NC(=O)Nc2cccc(C)c2)cc1 2165461 BCHPJLYCPLSUDR-UHFFFAOYSA-N 282.387 4.982 0 50 CJAA CCn1c2ccccc2c2cc(CN3CCCCC3)ccc21 3682154 XDUKCYQTONVOCG-UHFFFAOYSA-N 292.426 4.800 0 50 CJAA CCCCOc1ccc(Cl)c(Cl)c1Cl 141754624 XCXDEMGWQOAMMF-UHFFFAOYSA-N 253.556 4.826 0 50 CJAA CC(C)[C@]12CC[C@@](C)(O1)[C@@H](OCc1ccccc1Cl)C2 221671627 QROSGHOKGFFCII-GVDBMIGSSA-N 294.822 4.593 0 50 CJAA CCc1cccc(C)c1NC(=O)c1ccc(C)cc1Cl 309967 SSQLHKMUKKNOBH-UHFFFAOYSA-N 287.790 4.772 0 50 CJAA CC(C)N(C(=O)Nc1ccc(Cl)c(Cl)c1)C(C)C 392853 MGLUZQIFYRFPTI-UHFFFAOYSA-N 289.206 4.644 0 50 CJAA CCCCc1ccc(NC(=O)Cc2ccc(C)cc2)cc1 2827349 GDLPAPAWJARXMW-UHFFFAOYSA-N 281.399 4.519 0 50 CJAA CCCCn1c(COc2ccc(C)cc2)nc2ccccc21 13030759 PWPZEBDXKVKUMX-UHFFFAOYSA-N 294.398 4.724 0 50 CJAA O=C(Cc1ccc(Cl)cc1Cl)c1cccc(F)c1 37531974 UCNZJYMRPWXDDV-UHFFFAOYSA-N 283.129 4.558 0 50 CJAA CC/C=C\C/C=C\CCC/C=C/CCOC(C)=O 59725211 HWPJPNQEVWTZSJ-XBZOLNABSA-N 250.382 4.579 0 50 CJAA CCN(CC)C(=O)N1c2ccccc2Sc2ccccc21 91243 VZWXJPGNJLOWRM-UHFFFAOYSA-N 298.411 4.751 0 50 CJAA in-vivo CC(C)Sc1ncnc2scc(-c3ccccc3)c12 132304 NJXHLPKVTLSFFX-UHFFFAOYSA-N 286.425 4.859 0 50 CJAA CCCCN(CCCC)C(=O)Nc1cc(C)ccc1C 2172136 VDVRHWZOECBDLD-UHFFFAOYSA-N 276.424 4.738 0 50 CJAA CC(C)(C)c1ccccc1Oc1ccc(Cl)cn1 90345275 RYZAOIWXQOVHOP-UHFFFAOYSA-N 261.752 4.825 0 50 CJAA COc1ccc(Oc2c(Cl)c(C)nc(C)c2Cl)cc1 407498 LTVQTJJUHQHVDU-UHFFFAOYSA-N 298.169 4.806 0 50 CJAA CCOc1cccc(C(=O)Nc2ccc([C@H](C)CC)cc2)c1 451183 XKNMLRYLROERPA-CQSZACIVSA-N 297.398 4.851 0 50 CJAA CCn1c(Cc2cccc3ccccc23)nc2ccccc21 1473118 SLMLHTHYAKCRJY-UHFFFAOYSA-N 286.378 4.800 0 50 CJAA Cc1ccc(OCCCCN2CCC[C@@H](C)C2)c(Cl)c1 2824001 QMVCCKPFOMOORM-OAHLLOKOSA-N 295.854 4.539 0 50 CJAA Cc1ccc(C)c(/C=C/c2ccc3cccc(O)c3n2)c1 4140785 CXPNKCBVCYQMFM-PKNBQFBNSA-N 275.351 4.728 0 50 CJAA Cc1cc2ncn(Cc3ccc4ccccc4c3)c2cc1C 1128830 LWRUILMKCRMQNY-UHFFFAOYSA-N 286.378 4.855 0 50 CJAA CC(C)(C)[C@@H]1C=C([C@H]2CC(=O)S[C@@H]2C(C)(C)C)CS1 2581122 PIYNOZQOWXPLOV-DYEKYZERSA-N 298.517 4.769 0 50 CJAA Cc1ccc(NC(=O)[C@@H]2[C@H]3CCC=CCC[C@H]32)cc1Cl 248134976 CJWFIZGMZALGLI-FOLVSLTJSA-N 289.806 4.579 0 50 CJAA C[C@@H]1Cc2c([nH]c3c(Br)cccc23)[C@H](C)C1 675076478 OBAFIZYQCXWAOS-DTWKUNHWSA-N 278.193 4.616 0 50 CJAA Cc1nc2cc(Oc3ccccc3F)ccc2s1 1800409923 LZORGPRLSPDRTD-UHFFFAOYSA-N 259.305 4.536 0 50 CJAA COc1ccc(-c2nocc2-c2ccc(Cl)cc2)cc1 1848444108 KISNCLKJKNBXPO-UHFFFAOYSA-N 285.730 4.671 0 50 CJAA Cc1ccc(C)c(NC(=O)[C@@H](C)SCc2ccccc2)c1 379710 JPPBGVXUOJZPAN-OAHLLOKOSA-N 299.439 4.564 0 50 CJAA Cc1ccc(OCCCCCSC(C)C)c(C)c1 2880404 SVLPIVJITLWMHR-UHFFFAOYSA-N 266.450 4.994 0 50 CJAA CCC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 4566362 QKKFQKCRCCRIRQ-UHFFFAOYSA-N 268.400 4.747 0 50 CJAA Cc1ccc(N2c3ccc(C=O)cc3[C@H]3CCC[C@H]32)cc1 201793329 ZOZFBOVFKXAQIK-SJLPKXTDSA-N 277.367 4.595 0 50 CJAA CCCn1c(Nc2cccc(Cl)c2)nc2ccccc21 513485 DXLIDOYBDPPSQP-UHFFFAOYSA-N 285.778 4.843 0 50 CJAA Clc1ccccc1Nc1nc(-c2ccncc2)cs1 613385 JMYZVXXEEODNEZ-UHFFFAOYSA-N 287.775 4.602 0 50 CJAA CCOc1ccc(C(=O)Oc2ccc(C(C)(C)C)cc2)cc1 2544847 NYELPNZIFBAKKP-UHFFFAOYSA-N 298.382 4.602 0 50 CJAA CCCCCCOc1ccc(C(=O)Nc2ccccc2)cc1 3176010 RUCVDACBAVZGLS-UHFFFAOYSA-N 297.398 4.898 0 50 CJAA Clc1ccc(-c2ccc(CN3CCCCC3)o2)cc1 4986039 SRVGRXIHBRWFOL-UHFFFAOYSA-N 275.779 4.586 0 50 CJAA COc1cccc(CC/C=C/CCc2cccc(OC)c2)c1 71772915 LLGOSAGENOVKMO-ONEGZZNKSA-N 296.410 4.825 0 50 CJAA Cc1cc2ccncc2cc1-c1ccc2c(c1)C[C@H](C)O2 2325776884 KNKREMLNIOCHBY-ZDUSSCGKSA-N 275.351 4.534 0 50 CJAA CC(C)c1ccc(/C=C/C(=O)Nc2cccc(F)c2)cc1 282689 REONAPGLBGGZHR-DHZHZOJOSA-N 283.346 4.601 0 50 CJAA Cc1ccc2sc(-c3nc4ccccc4s3)nc2c1 308407 ANUNZDPQZPJLIL-UHFFFAOYSA-N 282.393 4.881 0 50 CJAA O=C1[C@H](c2ccccc2)[C@@H](c2ccccc2)N1c1ccccc1 1593595 IUQCUELHHDRDJI-WOJBJXKFSA-N 299.373 4.558 0 50 CJAA biogenic CC[C@H](C)c1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1 375776 KGSGDBYPEAIYMJ-BLXFFLACSA-N 297.373 4.991 0 50 CJAA Cc1cccc(C(C)C)c1NC(=O)c1ccc(F)cc1 376310 KNUTZRKPVCTCNM-UHFFFAOYSA-N 271.335 4.510 0 50 CJAA Cc1cc(C)c(NC(=O)Nc2cccc(Cl)c2)c(C)c1 399283 ULBLDVNTECJGDO-UHFFFAOYSA-N 288.778 4.909 0 50 CJAA O=C(c1ccccc1)C(c1ccccc1)c1ccccc1 1603060 UKQCJCWLKWRFFI-UHFFFAOYSA-N 272.347 4.701 0 50 CJAA CCc1ccccc1NC(=O)c1cc2cc(C)ccc2o1 12274827 RUYAVIYEMJIETM-UHFFFAOYSA-N 279.339 4.556 0 50 CJAA CC(C)(C)c1cccc(-c2ccc(C=O)c(F)c2)c1 725269884 RETCZRFRKDXDML-UHFFFAOYSA-N 256.320 4.603 0 50 CJAA CC(=O)c1c(C)n(CCC2=CCCCC2)c2ccc(O)cc12 33638 ZYXBKVFMXHPUBJ-UHFFFAOYSA-N 297.398 4.748 0 50 CJAA CCCCSC(=O)Nc1ccc(Br)cc1 2147079 MCKZAWBTDZWSBX-UHFFFAOYSA-N 288.210 4.514 0 50 CJAA Cc1ccc(C(C)C)c(OCCN(C)C2CCCCC2)c1 4978627 BBUWGXVMGYJFNS-UHFFFAOYSA-N 289.463 4.762 0 50 CJAA CC(C)=C1[C@H]2CC[C@H]1c1c(F)c(F)c(F)c(F)c12 100939382 MBNUUWWMGXQCCK-RNFRBKRXSA-N 256.242 4.554 0 50 CJAA COc1cc(Cl)c(C)cc1NC(=O)CCC1CCCC1 618297 FLXXOCVYRLCOCO-UHFFFAOYSA-N 295.810 4.566 0 50 CJAA CC[C@@H](C)c1ccc(OCCCN2CCC[C@@H](C)C2)cc1 16247811 GIUAIQCDPLJTKQ-IAGOWNOFSA-N 289.463 4.701 0 50 CJAA Cc1cc(Cl)cc(C)c1OC(=O)Nc1ccc(F)cc1 400405 XMGBBMKXPVPKAL-UHFFFAOYSA-N 293.725 4.707 0 50 CJAA O=C(Nc1ccccc1Cl)c1csc2ccccc12 13325653 AXCCWTPKBVUDJQ-UHFFFAOYSA-N 287.771 4.807 0 50 CJAA FC1(F)CCC[C@@H](CN2CCC[C@@H]2c2cccs2)C1 225769554 RYWSXYRQEOLIOV-CHWSQXEVSA-N 285.403 4.711 0 50 CJAA C[C@@H]1C[C@H](NC(=O)CCC2CCCCC2)CC(C)(C)C1 2772340 PPRONIMDIFAHRQ-ZBFHGGJFSA-N 279.468 4.678 0 50 CJAA Clc1ccc(CN2CCCCCCC2)cc1Cl 2816333 YKATUCHACQFGBL-UHFFFAOYSA-N 272.219 4.760 0 50 CJAA Cc1ccc(OCCCCNC(C)(C)C)c(C(C)(C)C)c1 2931285 SKDFPRLPUPKYFA-UHFFFAOYSA-N 291.479 4.840 0 50 CJAA CC[C@@H](C)c1ccc(NC(=O)Nc2ncccc2C)cc1 6715226 CAQFZPOWMOJOJP-GFCCVEGCSA-N 283.375 4.548 0 50 CJAA O=C1CCCC/C=C/CCCCCCCCCO1 14454692 HMWPDRYGIBLSHB-GQCTYLIASA-N 252.398 4.781 0 50 CJAA endogenous,in-man CC1=CC[C@](C)(C(=O)NCCCCC2CCCC2)CC1 1435312921 NUBKTAYPMSADHZ-SFHVURJKSA-N 277.452 4.600 0 50 CJAA Cc1cccc(NC(=O)Oc2ccc(F)cc2Cl)c1C 397864 ZOZRQTFGIJANIH-UHFFFAOYSA-N 293.725 4.707 0 50 CJAA FC(F)(F)Oc1ccc(-c2nc3ccccc3s2)cc1 4828807 AACILSQBJVPOHE-UHFFFAOYSA-N 295.285 4.862 0 50 CJAA Clc1ccc(CN2CCCCCCC2)c(Cl)c1 4977442 WYZGSNGUCUUWOY-UHFFFAOYSA-N 272.219 4.760 0 50 CJAA CCCCc1nc2ccccc2n1CCc1ccccc1 13801600 DQHIJHXOQAKYRF-UHFFFAOYSA-N 278.399 4.622 0 50 CJAA Cc1ccc(-c2cc(-c3ccc(Cl)cc3)no2)c(O)c1 107728327 BYULYJLQZKELKH-UHFFFAOYSA-N 285.730 4.676 0 50 CJAA Clc1cc(Sc2ccccc2)cc(Cl)n1 526056060 MCLAXKGJLKZXIZ-UHFFFAOYSA-N 256.157 4.540 0 50 CJAA Cc1nc2cc(-c3csc(C(F)F)c3)cnc2s1 2325862799 JEZVVCSDAQWEAX-UHFFFAOYSA-N 282.340 4.666 0 50 CJAA CCc1cccc(C)c1NC(=O)O[C@@H]1CCCC[C@H]1C 397995 DWDDOEWFYWQKHU-IUODEOHRSA-N 275.392 4.685 0 50 CJAA Cc1nc2ccccc2n1Cc1c(Cl)cccc1Cl 615626 OGPSBOAIMJRSII-UHFFFAOYSA-N 291.181 4.700 0 50 CJAA O=C(c1ccccc1)[C@H](Nc1ccccc1)c1ccccc1 1715109 SPWKVDHPFJFAAJ-LJQANCHMSA-N 287.362 4.723 0 50 CJAA CCN(CC)CCCCCCOc1cc(C)cc(C)c1C 2880601 YWIJXZWAZOIUDM-UHFFFAOYSA-N 291.479 4.893 0 50 CJAA Brc1ccc(-n2cccc2-c2ccccc2)cc1 5332103 SHWOGJAMFCYQDA-UHFFFAOYSA-N 298.183 4.907 0 50 CJAA CC[C@@H](C)NC(=O)c1ccccc1SCc1ccccc1 7684661 OERFFFPHTPXHOB-CQSZACIVSA-N 299.439 4.507 0 50 CJAA Fc1cc(Cl)cc(Cl)c1SC(F)(F)F 263625177 XKASGSJFXYGBSX-UHFFFAOYSA-N 265.058 4.744 0 50 CJAA CCCn1c2ccc(C(C)=O)cc2c2cc(C(C)=O)ccc21 249613 IAFSDNNCEQCMLQ-UHFFFAOYSA-N 293.366 4.610 0 50 CJAA CC(C)c1cccc(C(C)C)c1OCCNC(C)(C)C 2931408 ZFPHAPBYDCXLTE-UHFFFAOYSA-N 277.452 4.700 0 50 CJAA CCOc1ccc(/C=C/c2ccc3ccccc3n2)cc1 4998945 QCHWONNVVNJIFQ-YRNVUSSQSA-N 275.351 4.804 0 50 CJAA CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC 90372694 GRTBKGOZZPTTEE-GJDCDIHCSA-N 262.393 4.745 0 50 CJAA in-vitro C[C@]12CCCC[C@@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257345708 GUCUXPJTVXMEKL-FUIGDMOMSA-N 276.464 4.780 0 50 CJAA CC1=CC[C@@](C)(C(=O)NCCCCC2CCCC2)CC1 1435312915 NUBKTAYPMSADHZ-GOSISDBHSA-N 277.452 4.600 0 50 CJAA CCc1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1 47654 AJFFVUZAHHPWNZ-UHFFFAOYSA-N 281.399 4.799 0 50 CJAA Cc1ccc(C(=O)CSc2nc3ccccc3s2)cc1 281341 QNOVHTCEUMTCDF-UHFFFAOYSA-N 299.420 4.580 0 50 CJAA biogenic Cc1ccc(NC(=S)c2nc3ccccc3s2)c(C)c1 302206 OJKZXERRZPGYBK-UHFFFAOYSA-N 298.436 4.701 0 50 CJAA CC[C@@H]1CCCCN1C(=O)Nc1ccc(C(C)C)cc1 409640 PLHMFZHIYKZDAD-MRXNPFEDSA-N 274.408 4.606 0 50 CJAA CCCCC1CCC(C(=O)Nc2ccccc2)CC1 2866549 BFTHDQJBOPXMFA-UHFFFAOYSA-N 259.393 4.622 0 50 CJAA aggregator CCCC[C@H]1C[C@@H]1C(=O)Nc1ccc2ccccc2c1 2885515 VIXVPTDFGFNMGZ-RDJZCZTQSA-N 267.372 4.605 0 50 CJAA C[C@H](O)c1ccc2c(c1)C1c3ccccc3C2c2ccccc21 4416326 KTYHCAMOPWJFPI-MFBUALDNSA-N 298.385 4.727 0 50 CJAA NC[C@@H](CCCCCCOc1ccccc1)c1ccccc1 96027188 PBWRBABAVDNRNZ-LJQANCHMSA-N 297.442 4.758 0 50 CJAA Cc1ccc(N2c3ccc(C=O)cc3[C@@H]3CCC[C@H]32)cc1 201793359 ZOZFBOVFKXAQIK-FUHWJXTLSA-N 277.367 4.595 0 50 CJAA CCc1cc(=O)oc2cc3occ(-c4ccccc4)c3cc12 407880 QYNUYSKZCBUYIM-UHFFFAOYSA-N 290.318 4.769 0 50 CJAA biogenic CC(C)(C)c1ccc(NC(=O)N2CCc3ccccc32)cc1 859896 WAFUMBQULSTAAN-UHFFFAOYSA-N 294.398 4.579 0 50 CJAA Cc1ccc(C2=NN[C@@H](c3ccc(C(C)C)cc3)S2)cc1 2992674 KNQGETUQFFEANU-GOSISDBHSA-N 296.439 4.815 0 50 CJAA Cc1cc2ccccc2nc1-c1cccc(-c2cc[nH]n2)c1 19642740 JVKYFIUJQHGSIH-UHFFFAOYSA-N 285.350 4.600 0 50 CJAA C[C@]12C=C[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257345645 FFKOJGFSTHMGCY-HZFWPQPFSA-N 274.448 4.556 0 50 CJAA C[C@@H](NCCc1ccc2[nH]ccc2c1)c1ccccc1Cl 1875341177 JQMZYKLJVUEGFM-CYBMUJFWSA-N 298.817 4.715 0 50 CJAA Clc1ccccc1CSc1nc2ccccc2o1 36138 GMSZPEPWRJPGTJ-UHFFFAOYSA-N 275.760 4.774 0 50 CJAA O=C(Nc1ccc(Cl)cc1)c1cccc2ccccc12 361842 VPPIFYOXVWQGMH-UHFFFAOYSA-N 281.742 4.746 0 50 CJAA CCCc1cc(C(=O)Nc2ccccc2SC)cs1 13326613 RXAHRGKPUBFYDI-UHFFFAOYSA-N 291.441 4.675 0 50 CJAA Clc1ccc(OCc2cccc(Br)c2)cc1 70238181 USWBOCNFGYIJCD-UHFFFAOYSA-N 297.579 4.682 0 50 CJAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1 309337 IOCMCZNZGLYDMF-UHFFFAOYSA-N 299.679 4.611 0 50 CJAA O=C(c1ccccc1)c1cc(C(F)(F)F)ccc1Cl 2579118 QHDJJBSLUFDASY-UHFFFAOYSA-N 284.664 4.590 0 50 CJAA CCCCc1ccc(NC(=O)CC2CCCC2)cc1 6398077 CQBVSKYWRYSLHE-UHFFFAOYSA-N 259.393 4.548 0 50 CJAA COc1ccc(Nc2cc(C)nc3c(C)c(C)ccc23)cc1 183381 FMXISSIFOFZJOV-UHFFFAOYSA-N 292.382 4.912 0 50 CJAA CN(C(=O)Nc1cccc2ccccc12)C1CCCCC1 396393 WLHQGYXBWOPFAU-UHFFFAOYSA-N 282.387 4.636 0 50 CJAA Cc1ccc(C(=O)[C@@H](C)Oc2ccc3ccccc3c2)cc1 992668 JOJSJMQABJEGEZ-OAHLLOKOSA-N 290.362 4.798 0 50 CJAA CC[C@H](C)c1ccccc1NC(=O)C(Cl)(Cl)Cl 319275 WMUWPXRMWMSRBB-QMMMGPOBSA-N 294.609 4.509 0 50 CJAA CN(C(=O)Nc1ccc(Cl)cc1Cl)c1ccccc1 396652 WLJJFPCHSRJZRF-UHFFFAOYSA-N 295.169 4.662 0 50 CJAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1578907 IONYGGJUUJFXJK-UHFFFAOYSA-N 294.348 4.652 0 50 CJAA in-vitro Cc1ccc(C)c(NC(=O)c2csc3ccccc23)c1 2762883 XPYHROQHXQKXGE-UHFFFAOYSA-N 281.380 4.770 0 50 CJAA O[C@@]1(c2ccccc2)c2ccccc2C=C[C@@H]1c1ccccc1 4825686 FLWGRHZOTWQQBM-YADHBBJMSA-N 298.385 4.733 0 50 CJAA CC(C)=CCC[C@H](C)CCC[C@]1(C)OC[C@@H](C)O1 5696391 BGVNNNQAQXBIIC-ARFHVFGLSA-N 254.414 4.691 0 50 CJAA Cc1scc(C(=O)Nc2ccccc2)c1-c1ccccc1 13326448 KBDHTYFZWFNWOG-UHFFFAOYSA-N 293.391 4.976 0 50 CJAA Cc1ccc(-c2csc3ncnc(Cl)c23)cc1C 102719 YHGOZPYHUNWJBE-UHFFFAOYSA-N 274.776 4.629 0 50 CJAA Cc1cc(Cl)ccc1NC(=S)Nc1cccc(F)c1 619245 BWEWBPUDQRZYEZ-UHFFFAOYSA-N 294.782 4.596 0 50 CJAA Cc1scc(C(=O)Nc2cccc(Cl)c2C)c1C 13325771 JHDJCWYFMNCHCG-UHFFFAOYSA-N 279.792 4.579 0 50 CJAA Clc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@@H](c1ccccc1)N2 114877855 FNZXKBQNQHNXPH-IAOVAPTHSA-N 285.774 4.584 0 50 CJAA c1ccc2c(c1)N[C@H]1CCCC[C@@H]1C1(CCCCC1)N2 439786 BHWUYXIYYUKRQR-GJZGRUSLSA-N 270.420 4.786 0 50 CJAA CCCN(CCC)C(=O)c1ccccc1Oc1ccccc1 2774484 YIVQCRCSMJQANP-UHFFFAOYSA-N 297.398 4.741 0 50 CJAA FC(F)(F)c1cc(Cl)c2ccc(Cl)cc2n1 38537267 PABBFMFOBKWLJJ-UHFFFAOYSA-N 266.049 4.560 0 50 CJAA C(=C/c1nc2cnccc2s1)\c1cnc(C2CCC2)s1 2325743602 NWPDKJDEXYPZCR-SNAWJCMRSA-N 299.424 4.586 0 50 CJAA CCCC1CCC(c2ccc(OC(C)=O)cc2)CC1 437449 ORSIYCPFFIHDDM-UHFFFAOYSA-N 260.377 4.686 0 50 CJAA Cc1ccc(C)c(NC(=O)/C=C/c2cccc(Cl)c2)c1 474310 SJDYCVTXMLDOIY-CMDGGOBGSA-N 285.774 4.609 0 50 CJAA O=C(Nc1cccc(F)c1)Nc1cccc2ccccc12 3154988 GEVAGUOTMGLCCL-UHFFFAOYSA-N 280.302 4.623 0 50 CJAA CC[C@H](C(=O)Nc1ccc(F)c(Cl)c1)c1ccccc1 4666176 KMDLWZQKWPLBTQ-ZDUSSCGKSA-N 291.753 4.611 0 50 CJAA Cc1cccc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)c1 25314374 FYEVUXUTBSJORW-KRWDZBQOSA-N 298.361 4.503 0 50 CJAA NC[C@@H](CCCCCc1ccccc1)c1ccccc1 44124672 BPYDPKBGZKEDRV-LJQANCHMSA-N 267.416 4.532 0 50 CJAA CCCc1nc(C)c(NC(=O)[C@H](C)[C@@H](C)C(C)(C)C)s1 1585409826 RAWVSMHZBKXGQT-GHMZBOCLSA-N 296.480 4.661 0 50 CJAA O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 63936 VJZUOEFCTHGIMC-XCVCLJGOSA-N 292.165 4.645 0 50 CJAA biogenic CCc1cccc(C)c1NC(=O)Nc1cccc(Cl)c1 149943 GIMSTXSVTTYOOV-UHFFFAOYSA-N 288.778 4.855 0 50 CJAA Cc1cccc(NC(=O)Oc2ccc(Cl)cc2)c1C 396748 YUMICFIENOINQA-UHFFFAOYSA-N 275.735 4.568 0 50 CJAA Nc1cc(Cl)cc2c1-c1c(Cl)cc(Cl)cc1C2 398748 WLLYXVDMSCYIJL-UHFFFAOYSA-N 284.573 4.800 0 50 CJAA CC(=O)N(CC(C)(C)CC=C(C)C)c1cccc(C)c1 3175729 GSJDTWFSCUYTST-UHFFFAOYSA-N 273.420 4.730 0 50 CJAA Cc1cccc(C)c1NC(=O)Nc1ccc(Cl)cc1 181876 GFGJVOFBHCTCCQ-UHFFFAOYSA-N 274.751 4.601 0 50 CJAA COc1ccc([C@@H](O)C[C@H](C)CC(C)(C)C)c(Cl)c1 109790476 XBCYUWWQIUZZHY-NHYWBVRUSA-N 284.827 4.844 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC[C@H]2N 253507421 VLULBHZUYRXISM-QMGHHKNQSA-N 275.480 4.747 0 50 CJAA CCc1cc(C23CC4CC(CC(C4)C2)C3)cc(C)c1N 585655899 LIHVYIMGODMKOJ-UHFFFAOYSA-N 269.432 4.607 0 50 CJAA Cc1ccc(CCCNC2(c3ccccc3)CCCC2)cc1 1875317178 PCHSJJOBGMPSED-UHFFFAOYSA-N 293.454 4.987 0 50 CJAA Cc1nc2cc(NCc3ccc(C(C)C)cc3)ccc2n1C 443622 XOEYSUSAYBFPPS-UHFFFAOYSA-N 293.414 4.617 0 50 CJAA FC(F)(F)c1cccc(Cn2ccc3ccccc32)c1 4710182 QOVXJETZMZTCSD-UHFFFAOYSA-N 275.273 4.708 0 50 CJAA Cc1ccc2c(c1)NC(C)(C)C[C@]2(C)c1ccccc1 72416197 BASNDVJBHXVYOJ-LJQANCHMSA-N 265.400 4.895 0 50 CJAA CC(C)(C)Oc1cc(Br)cc(C(F)(F)F)c1 230540319 YFMGDIAJAMLIJJ-UHFFFAOYSA-N 297.114 4.645 0 50 CJAA CCC[C@@H](C)CCCC(=O)Nc1scnc1C(C)C 1875357690 RNLGIQJHEFMCDC-GFCCVEGCSA-N 282.453 4.812 0 50 CJAA Cc1cc(C)c(OCCCN2CCCCCC2)c(Cl)c1 2838757 ACBKLUHCGDPWQT-UHFFFAOYSA-N 295.854 4.602 0 50 CJAA CC1(C)[C@H]2C(c3ccccc3)(c3ccccc3)N=N[C@]21C 4762680 DTAVNRPFJNKEOU-SJLPKXTDSA-N 276.383 4.811 0 50 CJAA Nc1cc(Cl)ccc1Sc1ccc(Cl)cc1 409868 PTUXQVXTJKTHSC-UHFFFAOYSA-N 270.184 4.727 0 50 CJAA CCCOc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1 1866388 LDCYRVOZLRWWTD-UHFFFAOYSA-N 297.398 4.851 0 50 CJAA COc1ccccc1/C=C/CNc1ccc(F)c(Cl)c1 2498512 YGXSCMHNYFTXJM-GQCTYLIASA-N 291.753 4.613 0 50 CJAA CC(C)Cn1c(/C=C/c2ccccc2)nc2ccccc21 4032338 KVDXJEFJLULSHF-OUKQBFOZSA-N 276.383 4.863 0 50 CJAA C1=C[C@H]2C[C@H]1[C@H]1[C@@H]2N=NC12c1ccccc1-c1ccccc12 252427947 LKDLQMFMBWFODU-BIPCEHGGSA-N 284.362 4.567 0 50 CJAA O=C(CCC1CCCCC1)NC1CCCCCCC1 311997 KSJZPRUAUMIMHL-UHFFFAOYSA-N 265.441 4.576 0 50 CJAA COc1cccc2c1NC(C)(C)c1ssc(=S)c1-2 391769 TUUWVDUMWZBPRC-UHFFFAOYSA-N 295.454 4.875 0 50 CJAA Cc1ccc(NC(=O)CCC2CCCCC2)cc1Cl 1217523 JPJJQVVZUZBMOH-UHFFFAOYSA-N 279.811 4.947 0 50 CJAA CCN(CC)CCCCOc1cc(C)ccc1C(C)(C)C 3001151 IGKIVCHNXUPRLD-UHFFFAOYSA-N 291.479 4.793 0 50 CJAA CCN(CC)c1cc(-c2nc(C)cs2)nc2ccccc12 25695291 BLHWBSWVMKJFEI-UHFFFAOYSA-N 297.427 4.513 0 50 CJAA COC(=O)c1ccc(-c2ccc(C(C)(C)C)cc2)c(F)c1 97757259 QZFIYIIQUXEMGM-UHFFFAOYSA-N 286.346 4.577 0 50 CJAA Cc1cccc(C)c1NC(=O)Nc1c(C)cccc1C 297142 JXUWOLMXMGHGMZ-UHFFFAOYSA-N 268.360 4.564 0 50 CJAA Cc1cc(Cl)ccc1NC(=O)Nc1ccc(Cl)cc1 395200 FOROVSXNMPHVSM-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA O=C(Nc1ccc(F)cc1F)Oc1ccc2ccccc2c1 397844 UYEQSMOVAAVIQT-UHFFFAOYSA-N 299.276 4.729 0 50 CJAA CCc1ccccc1NC(=O)Cc1cccc2ccccc12 1006408 LFGLMUAMDKEFST-UHFFFAOYSA-N 289.378 4.583 0 50 CJAA c1ccc(C2=N[C@H](c3ccccc3)[C@@H](c3ccccc3)N2)cc1 1648391 UCCFUHZMGXEALP-WOJBJXKFSA-N 298.389 4.519 0 50 CJAA CCCCOc1ccc(C(=O)Nc2ccccc2CC)cc1 2999276 WTKNVSLHABTXOH-UHFFFAOYSA-N 297.398 4.680 0 50 CJAA CC(C)(C)CN(C(=O)Nc1ccccc1)c1ccccc1 23119791 LTGWJZMEUAEKOR-UHFFFAOYSA-N 282.387 4.771 0 50 CJAA CC(C)(C)c1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1 1218879 RBSGOLDGRZDKAH-UHFFFAOYSA-N 296.345 4.840 0 50 CJAA Cc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)o1 60916 WSDZBAKHQXVXIW-UHFFFAOYSA-N 293.322 4.633 0 50 CJAA CC1CCC(c2ccc(O)cc2)(c2ccc(O)cc2)CC1 208621 IPHDZYSMEITSBA-UHFFFAOYSA-N 282.383 4.594 0 50 CJAA CC(=O)N(CC(C)(C)CC=C(C)C)c1ccc(C)cc1 2895862 ZBQHJBDXDQHIEG-UHFFFAOYSA-N 273.420 4.730 0 50 CJAA CC(=O)c1cc2c(cc1C)C(C)(C)[C@H](C)[C@H]2C(C)C 5765256 IMRYETFJNLKUHK-SJKOYZFVSA-N 258.405 4.865 0 50 CJAA in-vitro CCc1ccccc1NC(=O)N([C@H](C)CC)[C@H](C)CC 6699459 MFBGFFVXNFUYHD-ZIAGYGMSSA-N 276.424 4.680 0 50 CJAA Cc1cccc2c(-c3ccc4ccc(F)cc4n3)c[nH]c12 1875390138 MARRKWDTWIDGIW-UHFFFAOYSA-N 276.314 4.831 0 50 CJAA Cc1ccc(-c2cc(C(=O)O)c3cc(C)cc(C)c3n2)cc1 874168 URBOZCFEPSTTKH-UHFFFAOYSA-N 291.350 4.525 0 50 CJAA Cc1ccc(NC(=O)Nc2ccc3ccccc3c2)cc1 3154303 VDVBSXDCVZUPSE-UHFFFAOYSA-N 276.339 4.792 0 50 CJAA CCOc1ccc(NC(=O)Nc2c(C)cc(C)cc2C)cc1 6698314 BBVQTIZOZOMQMU-UHFFFAOYSA-N 298.386 4.655 0 50 CJAA CCN(CC)C(=O)Nc1c(C(C)C)cccc1C(C)C 396999 KRWHMUNLUZARTP-UHFFFAOYSA-N 276.424 4.807 0 50 CJAA O=C(c1ccc(-c2ccccc2)cc1)N1CCc2ccccc21 3147844 DNFLFKQWVXBDQK-UHFFFAOYSA-N 299.373 4.557 0 50 CJAA Oc1ccc(Cl)cc1-c1cccc(C(F)(F)F)c1 116932564 IKLVOJWCLDVOIC-UHFFFAOYSA-N 272.653 4.731 0 50 CJAA CC[C@H](C)C[C@@H](C)NC(=O)c1ccc(CC(C)(C)C)cc1 1875327372 WSNQLGTXFVFUBY-LSDHHAIUSA-N 289.463 4.830 0 50 CJAA FC(F)Oc1cc(Cl)cc(Cl)c1C(F)F 263623325 GNXLNYMWULGDOG-UHFFFAOYSA-N 263.017 4.532 0 50 CJAA O=C(Nc1cccc2ccccc12)OC1CCCCC1 395056 VXLVBCIMVJAABQ-UHFFFAOYSA-N 269.344 4.721 0 50 CJAA CC(C)SC(=O)Nc1cccc(Cl)c1Cl 396571 DPUPLDDJJGLJAR-UHFFFAOYSA-N 264.177 4.667 0 50 CJAA Cc1cc(C)cc(CCC(=O)c2ccc(C)c(C)c2)c1 2517704 TYEIEKIQBDZCEZ-UHFFFAOYSA-N 266.384 4.736 0 50 CJAA OC(CCc1ccccc1)(c1ccccc1)c1ccccc1 3131021 NRTKLWOWRLGLDO-UHFFFAOYSA-N 288.390 4.555 0 50 CJAA C[C@@H](c1ccccc1)n1c(C2CC2)nc2ccccc21 4385588 OQLNHWJAKCKXBD-ZDUSSCGKSA-N 262.356 4.523 0 50 CJAA CCCC[C@@H]1C=CCN1C(=O)c1oc2ccc(C)cc2c1C 77470362 SVPONSMJQGOXNG-OAHLLOKOSA-N 297.398 4.620 0 50 CJAA Cc1ccccc1[C@@H](C)N(C)Cc1cc(O)ccc1Cl 1654401807 FSYBQNONNHRRHN-CYBMUJFWSA-N 289.806 4.547 0 50 CJAA CC(C)c1ccc(NC(=O)N2[C@H](C)CCC[C@H]2C)cc1 409636 BJEKIDFMUHMCGK-ZIAGYGMSSA-N 274.408 4.605 0 50 CJAA c1ccc([C@@H]2CCN([C@H]3CCCc4ccccc43)C2)cc1 239667414 BPVNAUFRHXKHOH-QUCCMNQESA-N 277.411 4.554 0 50 CJAA C[C@]12CC[C@@H]3[C@H](C[C@H](F)[C@H]4CCCC[C@]43C)[C@H]1CCC2=O 257345855 LIFJWOIWTDODDG-WWSJOFNNSA-N 292.438 4.936 0 50 CJAA Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 347102 FZRJOZIKEYLMJT-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA Cc1cccc(Cl)c1NC(=O)Nc1ccc(Cl)cc1 397960 JAILNAWJXHGEEW-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA CCCCN(CCCC)C(=S)Nc1cccc(Cl)c1 2764648 MLZQNMZLJPWJFK-UHFFFAOYSA-N 298.883 4.939 0 50 CJAA CC(C)SCCCOc1ccc(C(C)(C)C)cc1 3106065 XZAPCMLQEONRJG-UHFFFAOYSA-N 266.450 4.895 0 50 CJAA CCCCN(C)CCCOc1cc(C)ccc1C(C)C 3461055 SAZOBPUGCFQXGS-UHFFFAOYSA-N 277.452 4.619 0 50 CJAA CCN1CC[C@@H](c2ccccc2)[C@H](c2cccc(C)c2)C1 96027627 QYTDPEDVPXCAKK-PMACEKPBSA-N 279.427 4.588 0 50 CJAA CN[C@H](C)C[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)[C@@H]2c1ccccc1 100262196 HMQZDEVWTFIVEX-URTLRTLISA-N 283.459 4.595 0 50 CJAA C[C@]12CC[C@@H]3[C@H](C[C@H](F)[C@H]4CCCC[C@@]43C)[C@H]1CCC2=O 254349157 LIFJWOIWTDODDG-RRMHOHRMSA-N 292.438 4.936 0 50 CJAA CCCc1nc(C)c(NC(=O)[C@@H](C)[C@H](C)C(C)(C)C)s1 1585409828 RAWVSMHZBKXGQT-QWRGUYRKSA-N 296.480 4.661 0 50 CJAA c1ccc2c(c1)N[C@@H]1CCCC[C@@H]1C1(CCCCC1)N2 439788 BHWUYXIYYUKRQR-LSDHHAIUSA-N 270.420 4.786 0 50 CJAA C[C@H](Oc1ccccc1Cl)C(=O)c1ccc(Cl)cc1 467072 NYHXJINZQUKDEB-JTQLQIEISA-N 295.165 4.644 0 50 CJAA CC(C)=CCC[C@H](C)N(C=O)[C@H](C)CCC=C(C)C 12652325 DPLSPVPSCNGGTJ-CALCHBBNSA-N 265.441 4.715 0 50 CJAA biogenic CC[C@@H]1CCCCN1c1nc2cc(C(C)C)ccc2o1 1859816850 MJRKYXFLOIXCPL-CQSZACIVSA-N 272.392 4.720 0 50 CJAA COc1cccc(Nc2cc(C)nc3c(C)cccc23)c1 112352 AVECWGITJBEVIE-UHFFFAOYSA-N 278.355 4.604 0 50 CJAA CCO[C@H](C)c1nc(C2CCC(F)(F)CC2)cs1 408514686 GEMOAANBEUTNGE-SECBINFHSA-N 275.364 4.534 0 50 CJAA CC(=O)c1sccc1-c1ccc([C@H](C)N2CCCC2)cc1 534589984 VTDPIMHZCBKRDM-ZDUSSCGKSA-N 299.439 4.775 0 50 CJAA Clc1ccc(-c2nc(Cl)c3ccccc3n2)cc1 333011 HRDLKQWYHGPZOM-UHFFFAOYSA-N 275.138 4.604 0 50 CJAA COc1ccc(Nc2nc(-c3ccc(C)cc3)cs2)cc1 434246 QDJZCXQHYHBCAC-UHFFFAOYSA-N 296.395 4.871 0 50 CJAA Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1 1230632 BADYEQIMOGYHLR-UHFFFAOYSA-N 287.362 4.914 0 50 CJAA c1ccc(CN2CCC3(CCCc4ccccc43)CC2)cc1 1493052 MLDCBJPLHBPJET-UHFFFAOYSA-N 291.438 4.557 0 50 CJAA biogenic Cc1ccc2c(c1)[C@@](C)(c1ccccc1)CC(C)(C)N2 2333537 RHGWAUGRQYSLSX-LJQANCHMSA-N 265.400 4.895 0 50 CJAA Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 3548020 UHMDTMGHGLDCJG-UHFFFAOYSA-N 267.372 4.545 0 50 CJAA c1ccc(CCCCc2ccnc3ccccc23)cc1 96027131 ZZMZTMZCMSZAQA-UHFFFAOYSA-N 261.368 4.800 0 50 CJAA C[Si](C)(C)C/C=C\CCCC(=O)c1ccccc1 169836306 BPHZYVKTZQXNCW-YHYXMXQVSA-N 260.453 4.934 0 50 CJAA CC(C)CCC1CCN(Cc2cc(O)ccc2Cl)CC1 1615904504 NCCRXGCIUUXTOL-UHFFFAOYSA-N 295.854 4.694 0 50 CJAA CC(=O)c1cccc(Nc2cc(C)nc3ccc(C)cc23)c1 77012 CJJQRRYKQAEAFP-UHFFFAOYSA-N 290.366 4.798 0 50 CJAA Fc1ccc2[nH]c(-c3ccc(Br)cc3)cc2c1 1518165 XAKLXLIHCVKNII-UHFFFAOYSA-N 290.135 4.737 0 50 CJAA CCc1cc(-c2cc(C)c(O)c(CC)c2)cc(C)c1O 1721980 FQTGSRYJCXLDLW-UHFFFAOYSA-N 270.372 4.506 0 50 CJAA CC1=N[C@H](c2ccccc2)[C@@H](c2ccccc2)S1 4578820 YWBWCQBRPLTUBG-HZPDHXFCSA-N 253.370 4.634 0 50 CJAA Cc1cc2nc3scc(-c4ccccc4)n3c2cc1C 407661 GAKIWDYBNQPJTC-UHFFFAOYSA-N 278.380 4.833 0 50 CJAA C[C@H]1C[C@H](C)CC[C@H]1Nc1ccc2nc(C3CC3)oc2c1 2325823470 UNDMKTWBYVUCNE-TYNCELHUSA-N 284.403 4.942 0 50 CJAA C[C@@H](Nc1ncnc2c1oc1ccccc12)c1ccccc1 536773 YDKJGPJOFMZNBD-GFCCVEGCSA-N 289.338 4.549 0 50 CJAA O=C(Nc1ccccc1F)Nc1cccc2ccccc12 399203 WXWMGXUISKRNCQ-UHFFFAOYSA-N 280.302 4.623 0 50 CJAA O=C(OC(c1ccccc1)c1ccccc1)c1cccs1 466971 XGKNAGKMSWKHLF-UHFFFAOYSA-N 294.375 4.695 0 50 CJAA CCOc1ccccc1C(=O)Nc1ccccc1[C@@H](C)CC 860496 MOPABHWORUBEIC-AWEZNQCLSA-N 297.398 4.851 0 50 CJAA O=C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 1597747 FSTRGOSTJXVFGV-UHFFFAOYSA-N 283.110 4.571 0 50 CJAA Cc1ccc(C)c(OCCCCCCN2CCCCC2)c1 2894743 SJBFEDLMVOWHEW-UHFFFAOYSA-N 289.463 4.729 0 50 CJAA CCCCC1CCC(c2nc(-c3ccccn3)no2)CC1 2939303 SHANOOLFTYPLRN-UHFFFAOYSA-N 285.391 4.596 0 50 CJAA CCCCOc1ccc2c(=O)c(-c3ccccc3)coc2c1 2996590 UGTLQORHXBTVEQ-UHFFFAOYSA-N 294.350 4.639 0 50 CJAA Brc1ccc2cc(-c3ccccc3)oc2c1 216447731 BOUWCUQQZIJJNK-UHFFFAOYSA-N 273.129 4.862 0 50 CJAA O=C(OCc1ccc(Cl)cc1)c1cccc2ccccc12 482435 JUGPSIJKVQRSBZ-UHFFFAOYSA-N 296.753 4.850 0 50 CJAA Cc1cc(C)c(NC(=O)Nc2ccccc2C)c(C)c1 1640152 CAERZDLUYWHLSA-UHFFFAOYSA-N 268.360 4.564 0 50 CJAA CC(C)c1ccc2c(c1)CC[C@H]1[C@]2(C)CCC[C@@]1(C)CN 3947435 JVVXZOOGOGPDRZ-HSALFYBXSA-N 285.475 4.779 0 50 CJAA biogenic,in-vitro Cc1ccc(Cl)cc1NC(=O)Nc1ccccc1Cl 4827046 OUVFIIRZTXAMAP-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA Oc1nc(-c2ccc(Cl)cc2)sc1-c1ccccc1 8729862 WDDKDLCXHLBIGY-UHFFFAOYSA-N 287.771 4.836 0 50 CJAA CCC(CC)(CC)C(=O)N[C@H](C)[C@@H]1C[C@H]1c1ccccc1 1875261532 KMHCLEDILNGSKG-PVAVHDDUSA-N 287.447 4.511 0 50 CJAA Cc1ccc2nc(NC(=O)CCC3CCCC3)sc2c1 434055 KOGYZDBZPGYOIN-UHFFFAOYSA-N 288.416 4.514 0 50 CJAA C[C@@H](CC(=O)Nc1ccc(F)c(Cl)c1)c1ccccc1 859651 NWDYRSJOXOOMBH-NSHDSACASA-N 291.753 4.611 0 50 CJAA Cc1ccc(-c2cc(C)c(-c3ccc(C)cc3)nn2)cc1 4539319 PKDVAQPELIEALS-UHFFFAOYSA-N 274.367 4.736 0 50 CJAA c1cncc(CNc2ccc3c(c2)oc2ccccc23)c1 4622008 FEHBJSRIQQGYPF-UHFFFAOYSA-N 274.323 4.593 0 50 CJAA c1ccc(-c2ccc(CNCc3cccs3)cc2)cc1 8723264 DWTFRZOIACCGQV-UHFFFAOYSA-N 279.408 4.705 0 50 CJAA CCCCn1c(NCc2ccc(C)cc2)nc2ccccc21 13361852 LTYWBCIZPZZERM-UHFFFAOYSA-N 293.414 4.757 0 50 CJAA C[Si](C)(C)C1c2ccccc2Cc2ccccc21 169799274 LUJGFMQGPNTMBT-UHFFFAOYSA-N 252.433 4.600 0 50 CJAA O=C(Nc1cccc2ccccc12)c1cc2ccccc2o1 53959 DLNVSFGVLRYPTP-UHFFFAOYSA-N 287.318 4.838 0 50 CJAA O=C(c1ccccc1)N(c1ccccc1)c1ccccc1 61527 RHLIPLVNXYUJQV-UHFFFAOYSA-N 273.335 4.665 0 50 CJAA O=C(/C=C/c1ccco1)Nc1ccccc1-c1ccccc1 449261 GQYONKWWVQLRBI-OUKQBFOZSA-N 289.334 4.599 0 50 CJAA Cc1sccc1-c1cccc(C(=O)OC(C)(C)C)c1 725270889 UOWSOCLXPRHXQH-UHFFFAOYSA-N 274.385 4.679 0 50 CJAA CCCCN(CCCC)C(=O)Nc1ccc(Cl)cc1 2161959 IQYBBNFBGBUXSM-UHFFFAOYSA-N 282.815 4.774 0 50 CJAA CC[C@H](C)NCCCCOc1ccc(C(C)C)c(C)c1 2823030 GPIGJIFXNZRLBG-INIZCTEOSA-N 277.452 4.666 0 50 CJAA COc1ccc(-c2cc(NC(C)C)c3ccccc3n2)cc1 4542891 WSOSSZGABLNSMU-UHFFFAOYSA-N 292.382 4.731 0 50 CJAA CSc1cccc(NCc2c[nH]c3ccccc23)c1 19702632 XJGSZPJFIQIRHQ-UHFFFAOYSA-N 268.385 4.502 0 50 CJAA O=C(/C=C/c1ccccc1)Nc1ccc(Cl)cc1Cl 271027 JXOXDCYKZKTSHE-RMKNXTFCSA-N 292.165 4.645 0 50 CJAA Cc1cc(OCCCN2CCC[C@@H](C)C2)cc(C(C)C)c1 2822322 PRZJLXLGGDAOLW-MRXNPFEDSA-N 289.463 4.619 0 50 CJAA O[C@@]1(c2ccccc2)c2ccccc2C=C[C@H]1c1ccccc1 4825683 FLWGRHZOTWQQBM-VXKWHMMOSA-N 298.385 4.733 0 50 CJAA CNCC[C@H](Oc1ccc2ccccc2c1)c1cccs1 86032386 HNYYXWMFLVMBCN-KRWDZBQOSA-N 297.423 4.631 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC=CC[C@]43C)[C@H]1CCC2=O 253644930 ISJVDMWNISUFRJ-AUTURXRWSA-N 272.432 4.764 0 50 CJAA C[C@]12CC=C3[C@H](CC[C@H]4CC(=O)CC[C@@]34C)[C@H]1CCC2 257345849 LDYHCFGSWQBJQA-GGLGGFLESA-N 272.432 4.908 0 50 CJAA CC(C)c1cc(NC(=O)C(C)(C)C)cc(C(C)C)c1O 90626 KNHGGYIZWSPSCI-UHFFFAOYSA-N 277.408 4.624 0 50 CJAA Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1Cl 137508 XULHYDFFHVARJN-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA CCOC1=C(C)[C@H](c2ccccc2)Oc2ccccc21 439017 JEAUVIISCKLPKN-QGZVFWFLSA-N 266.340 4.588 0 50 CJAA c1csc(Cn2c(-c3cccs3)nc3ccccc32)c1 462534 MGYSLLZLRSVTRM-UHFFFAOYSA-N 296.420 4.875 0 50 CJAA Cc1ccc(C(=O)CCNc2ccc(C)c(Cl)c2)cc1 562795 YZFZTDYQRFKNPE-UHFFFAOYSA-N 287.790 4.642 0 50 CJAA CSc1ccccc1NC(=O)c1csc2ccccc12 1054745 ZARIOTWDELOHGB-UHFFFAOYSA-N 299.420 4.876 0 50 CJAA c1ccc(CN(Cc2ccccc2)C2[C@@H]3CCCC[C@@H]23)cc1 1225161 KCGBZCAXHKGXDQ-WOJBJXKFSA-N 291.438 4.877 0 50 CJAA Cc1cc(F)c2[nH]cc(-c3ccc4ccccc4n3)c2c1 1875390139 WBWUVYUOSTVNPT-UHFFFAOYSA-N 276.314 4.831 0 50 CJAA C[C@@H]1CC[C@@H](Nc2ccc3nc(C4CC4)oc3c2)[C@H](C)C1 2325823469 UNDMKTWBYVUCNE-LALPHHSUSA-N 284.403 4.942 0 50 CJAA Cc1ncnc2ccc(-c3csc(C(F)F)c3)cc12 2325863092 VHJZDSOJPIUVAD-UHFFFAOYSA-N 276.311 4.604 0 50 CJAA Cc1cc(C(=O)Nc2ccccc2)c(-c2ccccc2)o1 49838 QLALKTWISJEORK-UHFFFAOYSA-N 277.323 4.507 0 50 CJAA CCCc1ccc(-c2nc(-c3ccc(C)cc3)no2)cc1 114144 XWNVVWQHPDBJHS-UHFFFAOYSA-N 278.355 4.665 0 50 CJAA c1ccc([C@@H](CCNCc2cccs2)c2ccco2)cc1 2854033 YBILLAXJTAJDBM-QGZVFWFLSA-N 297.423 4.653 0 50 CJAA CC[C@H](C)c1ccc(NCCC(=O)c2cccs2)cc1 5949853 BDYZXRCLAMQYHQ-ZDUSSCGKSA-N 287.428 4.947 0 50 CJAA O=C(NCCC1=CCCCC1)c1cccc(Cl)c1Cl 13326089 PPXYZSFOLRPMCF-UHFFFAOYSA-N 298.213 4.614 0 50 CJAA CC(=O)C[C@H](c1ccccc1)[C@@H](CC(C)=O)c1ccccc1 13590309 IZRWUWHABJCDLX-BGYRXZFFSA-N 294.394 4.512 0 50 CJAA CC[C@H](N[C@H](C)c1ccc(F)cc1)c1cccc(F)c1 166417526 JQFXVVYSBAIDIW-PXAZEXFGSA-N 275.342 4.767 0 50 CJAA C[C@]12CC[C@H]3[C@H]4CCCC[C@@H]4CC[C@@H]3[C@H]1CCC2=O 257346266 WYRCRDCGMYGWKP-XBEOPHEFSA-N 260.421 4.598 0 50 CJAA CCC[C@@H](CC)CC(=O)Nc1c(C)[nH]c2ccccc12 1875320115 HDJLNMVZBFHVGA-CYBMUJFWSA-N 272.392 4.631 0 50 CJAA CCc1ccc(NC(=O)Nc2cccc(Cl)c2C)cc1 4826911 QSBFQBOHHVNCPL-UHFFFAOYSA-N 288.778 4.855 0 50 CJAA CC[C@@H]1CCCCN1Cc1ccc(OC)c2ccccc12 4988055 YCCJWDVJSURJDM-MRXNPFEDSA-N 283.415 4.613 0 50 CJAA Clc1ccc2c(c1)c1cc(Cl)ccc1n2C[C@H]1CO1 41703 WQKPSQDZHVQBOF-NSHDSACASA-N 292.165 4.500 0 50 CJAA O=C(/C=C/c1ccccc1Cl)Nc1cccc(Cl)c1 64091 ZHHRHPCAXOSOIH-CMDGGOBGSA-N 292.165 4.645 0 50 CJAA c1ccc2c(c1)C[C@H](N1CCCCC1)c1ccccc1N2 256651 RCQZFXYRZXWFII-IBGZPJMESA-N 278.399 4.513 0 50 CJAA Cc1ccc(S[C@H](C)c2nc(-c3ccccc3)no2)cc1 2881309 CRPPZWJNXLEYCA-CYBMUJFWSA-N 296.395 4.898 0 50 CJAA CC[C@@H](C(=O)Nc1ccc(Cl)cc1C)c1ccccc1 311401 IOKRWYFHUPVFEV-OAHLLOKOSA-N 287.790 4.781 0 50 CJAA COc1ccc(Nc2c(Cl)c(C)nc(C)c2Cl)cc1 392042 KMMWAWVUTFCHDC-UHFFFAOYSA-N 297.185 4.757 0 50 CJAA Brc1cccc(-c2nc3ccccc3s2)c1 3190893 XCMGDNMMLIJSQA-UHFFFAOYSA-N 290.185 4.726 0 50 CJAA O=C(c1ccsc1)N(c1ccccc1)C1CCCCC1 12274762 JTUZIOASOOKDKH-UHFFFAOYSA-N 285.412 4.728 0 50 CJAA c1ccc2c(c1)[C@H]1C[C@H]2[C@@]23c4ccccc4[C@@]12[C@H]1CC[C@H]3C1 216438836 MATXMGFDIWALFI-WMSCEAIVSA-N 284.402 4.890 0 50 CJAA COc1ccc(Cl)c(CNc2ccc3cnccc3c2)c1 2325759434 UISWTAFNBANOGV-UHFFFAOYSA-N 298.773 4.509 0 50 CJAA Cc1cc(C)c(NC(=O)c2ccc(Cl)cc2)c(C)c1 363258 CFMHXOVWSPNPIS-UHFFFAOYSA-N 273.763 4.518 0 50 CJAA O=C(NC1CCCCCCC1)c1cccc2ccccc12 453041 YRLYANHAZAYKGD-UHFFFAOYSA-N 281.399 4.683 0 50 CJAA O=Cc1cn(-c2ccccc2)nc1-c1cccc2ccccc12 453244 ZGTHJXBWYNKQAC-UHFFFAOYSA-N 298.345 4.505 0 50 CJAA CCCCNCCCCCCOc1ccc(CC)cc1 2897795 QDCSNVAPDBVPQM-UHFFFAOYSA-N 277.452 4.578 0 50 CJAA CCCCNCCCCOc1cc(C)c(Cl)c(C)c1 2902538 ARPBUORSNPRXNT-UHFFFAOYSA-N 283.843 4.506 0 50 CJAA C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@@H]3[C@@H]1CC2 5276509 QENZOBLYOJSARN-RUQGMTTNSA-N 260.421 4.598 0 50 CJAA CN[C@H](C)CC12C[C@@H]3CC(C[C@H](C3)C1)[C@H]2c1ccccc1 242498660 HMQZDEVWTFIVEX-WWOBIZPVSA-N 283.459 4.595 0 50 CJAA C[C@]12CCC[C@@H]1[C@H]1C[C@H]3CCC[C@@](C)(C3=O)[C@@H]1CC2 257345967 NTOXLBGWBJNMLB-YQCZTZEVSA-N 260.421 4.598 0 50 CJAA CC(C)CCC[C@@H](C)NC(=O)[C@H]1CC=Cc2ccccc21 2325817732 QQNSBODTEACBIY-QAPCUYQASA-N 285.431 4.518 0 50 CJAA CCCc1noc(-c2ccc(-c3ccc(CC)cc3)cc2)n1 435661 KIFMLDSBQMENAR-UHFFFAOYSA-N 292.382 4.919 0 50 CJAA CSc1ccccc1C(=O)Nc1cccc2c1CCCC2 6697731 DNIOMTDNAMTHEO-UHFFFAOYSA-N 297.423 4.540 0 50 CJAA c1ccc2c(c1)C1c3ccccc3C2c2ccccc21 8453999 NGDCLPXRKSWRPY-UHFFFAOYSA-N 254.332 4.674 0 50 CJAA biogenic CCCCN(CCCC)CN(CCCC)CCCC 19325121 XHQHCZJKIMGMBY-UHFFFAOYSA-N 270.505 4.748 0 50 CJAA CC(C)c1cccc(C(C)C)c1NC(=O)c1ccncc1 122397 YERAXPQTKJRDJP-UHFFFAOYSA-N 282.387 4.581 0 50 CJAA Cc1cccc(C)c1O[P@](C)(=O)Nc1ccccc1 282077 WEBYPUGHGYFGKP-IBGZPJMESA-N 275.288 4.617 0 50 CJAA O=Cc1cc(Cl)ccc1OCc1c(F)cccc1Cl 470193 PAIPYSISPLQMSJ-UHFFFAOYSA-N 299.128 4.524 0 50 CJAA in-vitro Cc1cc(C)cc(C(=O)Nc2ccc(Cl)cc2Cl)c1 505719 DMOXERNZCDRAOD-UHFFFAOYSA-N 294.181 4.863 0 50 CJAA Cc1ccccc1[C@@H]1CC(=O)Nc2c1ccc1ccccc21 1082695 HDOLBKROSQHZDZ-SFHVURJKSA-N 287.362 4.622 0 50 CJAA Cc1ccccc1-c1nc(CSc2ccccn2)cs1 6714999 FMIBBSSEGBKIMA-UHFFFAOYSA-N 298.436 4.806 0 50 CJAA CCCC[C@H](CC)C[C@H]1CCCC[C@H]1OC(C)=O 239347217 MLJPLDNJQXMBNO-ARFHVFGLSA-N 254.414 4.715 0 50 CJAA biogenic CC[C@@H](c1ccccc1)c1nc(-c2ccc(Cl)cc2)no1 310990 WBQLSAIZOOZLGJ-HNNXBMFYSA-N 298.773 4.932 0 50 CJAA CC(C)c1ccc([C@H]2CCC[C@H](CC(=O)O)C2)cc1 395769 VUFRXPPRTZOMME-BBRMVZONSA-N 260.377 4.559 0 50 CJAA Cc1cc(Cl)ccc1NC(=O)CCC1CCCC1 618246 IVFSXLWGKDSCJY-UHFFFAOYSA-N 265.784 4.557 0 50 CJAA CC(=O)c1c(Sc2ccccc2)nc2ccccc2c1C 1386388 NLLDELQZFRTPNF-UHFFFAOYSA-N 293.391 4.897 0 50 CJAA FC(F)(F)c1cc(C(F)(F)F)c2c(Cl)ccnc2c1 2526217 VLJHEORCKLWJPZ-UHFFFAOYSA-N 299.601 4.926 0 50 CJAA COC(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)s1 97756942 DPWAUIYXNAFXJQ-UHFFFAOYSA-N 294.375 4.869 0 50 CJAA CC[C@H](C(=O)Nc1ccc(Cl)cc1C)c1ccccc1 311399 IOKRWYFHUPVFEV-HNNXBMFYSA-N 287.790 4.781 0 50 CJAA Cc1ccc(Cl)c(NC(=O)Nc2ccccc2Cl)c1 399295 MFSKWKOKCZTTLJ-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA Cc1ccc(-c2c[nH]cc2C(=O)c2ccc(Cl)cc2)cc1 1382561 PVUARPBFXBVMNL-UHFFFAOYSA-N 295.769 4.875 0 50 CJAA C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3C(=O)CCC[C@]3(C)[C@H]1CC2 257345548 AXMPUTNPYVTBSL-HDVFIIHRSA-N 274.448 4.988 0 50 CJAA CCc1ccc(-c2csc(Nc3cccc(C)n3)n2)cc1 315930 RZMMJFWOBODXRY-UHFFFAOYSA-N 295.411 4.820 0 50 CJAA CC[C@H](Oc1ccccc1)c1nc(-c2cccc(C)c2)no1 470569 UQQSGORLKSODBV-INIZCTEOSA-N 294.354 4.575 0 50 CJAA Cc1ccc(NC(=O)c2ccccc2C(F)(F)F)c(C)c1 443896 SXGKOIHGYHHYMD-UHFFFAOYSA-N 293.288 4.575 0 50 CJAA CC[C@@H](C)NCCCOc1ccc(Cl)c2ccccc12 2822059 GTYQXQKHVHELLY-CYBMUJFWSA-N 291.822 4.650 0 50 CJAA CC[C@H]1CCCCN1CCCOc1ccc(Cl)cc1C 2932342 LGSZYVNQMMEDSH-INIZCTEOSA-N 295.854 4.682 0 50 CJAA Cc1ccc(N[P@](C)(=O)Oc2ccc(Cl)cc2)cc1 275349 CRIHEPUUGJDLSP-LJQANCHMSA-N 295.706 4.962 0 50 CJAA Cc1ccc(NC(=O)c2cccc3c2-c2ccccc2C3)cc1 1045356 AWIDBDVCXJGQBE-UHFFFAOYSA-N 299.373 4.819 0 50 CJAA CCc1cccc(NC(=O)Nc2ccccc2Cl)c1 6726790 ZKUHCIGKFWGWOQ-UHFFFAOYSA-N 274.751 4.546 0 50 CJAA Cc1cc(C)c(C)c(OCCCCN2CCC(C)CC2)c1 22171378 GXPAFUGCMYBERP-UHFFFAOYSA-N 289.463 4.503 0 50 CJAA CC(C)c1cc(Br)cc2c1OC(C)(C)CC2 139235838 GBOOQCQGXPVZIT-UHFFFAOYSA-N 283.209 4.676 0 50 CJAA C[C@]12CCC(=O)C[C@@H]1CC[C@H]1C2=CC[C@]2(C)CCC[C@H]12 257345851 LDYHCFGSWQBJQA-XYNXIRJESA-N 272.432 4.908 0 50 CJAA Cn1cc(C(=O)Cc2cccc3ccccc23)c2ccccc21 725237122 DJRHIBBPWJWKGK-UHFFFAOYSA-N 299.373 4.757 0 50 CJAA in-vitro CC(C)CCC[C@H](C)NC(=O)[C@@H]1CC=Cc2ccccc21 2325817731 QQNSBODTEACBIY-MAUKXSAKSA-N 285.431 4.518 0 50 CJAA CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1 135411 PYTOHIUBXSJKQH-UHFFFAOYSA-N 264.324 4.583 0 50 CJAA in-vitro CC[C@](C)(c1ccccc1)[C@H](OC(C)=O)c1ccccc1 409657 CIOHRHPVIZMEAY-RTBURBONSA-N 282.383 4.659 0 50 CJAA Brc1ccc(-c2ccc3ccccc3n2)cc1 1385052 SEVBQRQACXXUJG-UHFFFAOYSA-N 284.156 4.664 0 50 CJAA CC[C@H](C)c1ccc(OCCCN2CCC[C@H](C)C2)cc1 2825361 GIUAIQCDPLJTKQ-IRXDYDNUSA-N 289.463 4.701 0 50 CJAA CSc1ccccc1NC(=O)Nc1cccc(C)c1C 6741762 ABDDHUAHLCVFGP-UHFFFAOYSA-N 286.400 4.669 0 50 CJAA c1cc2c(o1)CCC[C@@H]2Nc1ccc2nc(C3CC3)oc2c1 193099647 HZNWNKMSJOACEB-AWEZNQCLSA-N 294.354 4.788 0 50 CJAA Clc1cc2c(cc1Cl)[C@H]1c3ccccc3[C@H]3[C@@H]2[C@@H]13 400396 BFFUYBXAXNGKRS-QXSJWSMHSA-N 273.162 4.950 0 50 CJAA CCCN(CC1CC1)C(=S)Nc1ccccc1C(C)C 1061999 ODALRTUMPYNDJO-UHFFFAOYSA-N 290.476 4.629 0 50 CJAA CSc1ccccc1C(=O)Nc1ccc(C)c(Cl)c1 3548946 WUFIYKCILBNAFS-UHFFFAOYSA-N 291.803 4.623 0 50 CJAA Cc1cc(C)c2c(C)cc(Nc3ccccc3)nc2c1 178560 YFCWKIXGWIMLAM-UHFFFAOYSA-N 262.356 4.904 0 50 CJAA Cc1ccc(C)c(-c2nc3ccccc3c(C(=O)O)c2C)c1 355152 XUCBWSLFLIXZNQ-UHFFFAOYSA-N 291.350 4.525 0 50 CJAA Cc1cccc(NC(=O)[C@H](C)SCc2ccccc2)c1C 460012 YSXYINWETVXEIC-HNNXBMFYSA-N 299.439 4.564 0 50 CJAA O=C1CCCC[C@@H]1[C@@H](Nc1ccccc1)c1ccccc1 547824 ITYLIHBJQIGSFJ-HKUYNNGSSA-N 279.383 4.599 0 50 CJAA O=C(Nc1ccc(F)cc1F)Nc1cccc2ccccc12 2888910 GGUIMAGSCXMQCL-UHFFFAOYSA-N 298.292 4.762 0 50 CJAA Cc1ccc(COc2ccc3ccccc3c2C=O)cc1 4739291 SHKBYFZWHYIBGW-UHFFFAOYSA-N 276.335 4.540 0 50 CJAA FC(F)Oc1ccc(C(F)(F)F)c(Cl)c1Cl 263625378 ZIMFBKICCMTTTN-UHFFFAOYSA-N 281.007 4.614 0 50 CJAA O=C1CC23CCCCCCCCCCC2(C1)CC(=O)C3 1619644 KDLKIBGVAYXTGH-UHFFFAOYSA-N 276.420 4.600 0 50 CJAA Cc1cc(C(C)(C)C)ccc1OCCCCN1CCCC1 3003336 UISYEFIZPZGKAQ-UHFFFAOYSA-N 289.463 4.547 0 50 CJAA Cc1cc(C)cc(NC(=O)c2ccccc2C(F)(F)F)c1 6386825 QKUWPFFZZHSSNC-UHFFFAOYSA-N 293.288 4.575 0 50 CJAA CCc1ccccc1Nc1nc(-c2ccccn2)cs1 6713804 RPRRBCWJGDNBAO-UHFFFAOYSA-N 281.384 4.511 0 50 CJAA Cc1ccccc1[C@]1(O)[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@H]21 248088230 LTGIRQYQEAEJJF-CVYSASLGSA-N 284.443 4.809 0 50 CJAA O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1 437039 AHDMSHKQMKOWPZ-UHFFFAOYSA-N 299.679 4.611 0 50 CJAA O=c1cc(-c2ccccc2)n(-c2ccccc2)c2ccccc12 2172910 LGHFKYKOBWQEBJ-UHFFFAOYSA-N 297.357 4.658 0 50 CJAA CN(c1cccc(Cl)c1)c1cc(F)c(F)c(F)c1F 2952885 FCBGTSZYHINNOQ-UHFFFAOYSA-N 289.659 4.664 0 50 CJAA CC[C@@H](C)c1ccccc1NC(=O)Cc1ccccc1F 3553591 QTMUGYKPFKSLKT-CYBMUJFWSA-N 285.362 4.520 0 50 CJAA C=C1C=C[C@@]2(C)C(=C1)CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 253502208 MYVNEGIKJOXOIB-RISVGRPXSA-N 282.427 4.851 0 50 CJAA C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C[C@@H](O)C[C@H]12 254758794 ROWZULHCENOYAY-YXYPEXGRSA-N 276.464 4.780 0 50 CJAA CC[C@@H]1CCN(Cc2ccc(-c3cccc(F)c3C)o2)C1 1875340101 LEGOIOBTHYHHKO-CQSZACIVSA-N 287.378 4.626 0 50 CJAA CSc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 363449 FACJPKAKUWEKSV-UHFFFAOYSA-N 299.439 4.958 0 50 CJAA Cc1ccc(NC(=O)Nc2c(C)cccc2C)c(C)c1 398130 BCDZPPBELYGXFJ-UHFFFAOYSA-N 268.360 4.564 0 50 CJAA CCc1cccc(CC)c1NC(=O)[C@H]1C[C@@H]1c1ccccc1 1115302 HUPVUUMMENQYNW-MSOLQXFVSA-N 293.410 4.554 0 50 CJAA Clc1ccc(N2C=CN(c3ccc(Cl)cc3)C2)cc1 143560200 HIMUVBIMTYANPT-UHFFFAOYSA-N 291.181 4.749 0 50 CJAA C[C@]12CC=CC[C@@H]1CC(=O)[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257345610 COOCOLYUMBRUFX-OMEKBDSISA-N 272.432 4.764 0 50 CJAA C[C@]12CCC[C@@H]1[C@@H]1C(=O)C[C@H]3CC=CC[C@@]3(C)[C@H]1CC2 257345612 COOCOLYUMBRUFX-VGAXPNNBSA-N 272.432 4.764 0 50 CJAA CC(C)n1ccnc1-c1ccc([C@H](C)N2CCCCC2)cc1 426705911 VXXFGLIPQNGAGY-INIZCTEOSA-N 297.446 4.678 0 50 CJAA Cc1coc2c(C)c3oc(=O)cc(-c4ccccc4)c3cc12 95237 QMPHYTYJKYYCCC-UHFFFAOYSA-N 290.318 4.823 0 50 CJAA biogenic Cc1ccc(C)c(N[P@](C)(=O)Oc2ccccc2)c1 282303 LEZYQJFVPBGRQO-LJQANCHMSA-N 275.288 4.617 0 50 CJAA O=C(O)[C@@H](c1ccccc1)c1ccc(-c2ccccc2)cc1 1734029 ZXVGEBRRCLVWQY-IBGZPJMESA-N 288.346 4.570 0 50 CJAA CCCCNCCCCCOc1cccc2ccccc12 2901683 AVHQWFDTAVZRJU-UHFFFAOYSA-N 285.431 4.779 0 50 CJAA Cc1cc(Cl)ccc1OCCCCN1CCC(C)CC1 2957489 PMLUDOACWQDMOK-UHFFFAOYSA-N 295.854 4.539 0 50 CJAA O=C(O)c1cc2c(-c3cccc4ccccc34)cccc2[nH]1 263620956 QVAVQSOUZBBMKK-UHFFFAOYSA-N 287.318 4.686 0 50 CJAA in-vitro FC(F)(F)Sc1ccccc1CNCC1CCCC1 725270027 CSWSTEAZILXHQA-UHFFFAOYSA-N 289.366 4.578 0 50 CJAA CCCc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1 372408 CMIVTPBNVBBQEH-UHFFFAOYSA-N 291.350 4.553 0 50 CJAA CC(C)c1ccc2c(=O)c(Oc3ccc(F)cc3)coc2c1 569880 ZLALQGOJDSIBTP-UHFFFAOYSA-N 298.313 4.848 0 50 CJAA C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 1695728 MSEZLHAVPJYYIQ-FVVUREQNSA-N 272.432 4.908 0 50 CJAA in-vitro CSc1ccccc1C(=O)Nc1ccc(Cl)cc1C 2879965 SFYIGQKFMKAYSB-UHFFFAOYSA-N 291.803 4.623 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1 239339048 LQAASMHLCRDQTP-ZOCIIQOWSA-N 293.410 4.942 0 50 CJAA Fc1c(Cl)cc(SC(F)(F)F)cc1Cl 263623227 FSOYJZMXBHUISN-UHFFFAOYSA-N 265.058 4.744 0 50 CJAA CCCN(C)C(=O)Nc1c(C)cc(Cl)c2ccccc12 462866209 KGLQABJPAVWGGD-UHFFFAOYSA-N 290.794 4.675 0 50 CJAA O[C@@H](c1ccccc1)[C@H](Nc1ccccc1)c1ccccc1 1019521 YSXHSIGXGNGIRZ-UXHICEINSA-N 289.378 4.573 0 50 CJAA CCc1cccc(C)c1NC(=O)c1sccc1Cl 4542630 RVNKVMAYYRTNSF-UHFFFAOYSA-N 279.792 4.525 0 50 CJAA CCCCCc1ccc(NC(=O)C2CCCCC2)cc1 5712468 HYVLHQBMTJFRSS-UHFFFAOYSA-N 273.420 4.938 0 50 CJAA CSCc1cccc(-c2ccc(F)c3[nH]ccc23)c1 888095843 ZLXOAKNLPFQPKR-UHFFFAOYSA-N 271.360 4.837 0 50 CJAA O=C1C[C@H](c2ccccc2)S[C@@H](c2ccccc2)C1 237894 PPJHHCQGZVIWAR-IAGOWNOFSA-N 268.381 4.565 0 50 CJAA in-vitro CCc1cccc(C)c1NC(=O)/C(C)=C/c1ccccc1 463684 QOAQHACTCHPVII-FYWRMAATSA-N 279.383 4.599 0 50 CJAA O=C(c1ccccc1)c1ccc(CCc2ccccc2)cc1 2572824 OCIICNRVGIWCOF-UHFFFAOYSA-N 286.374 4.703 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)NCc2cccs2)cc1 6726926 KSXNETWKHWFRAI-LBPRGKRZSA-N 288.416 4.583 0 50 CJAA Cc1ccc(/C=C\c2ccccc2Br)cc1 207462675 CTVWBRYWJYPDQF-KHPPLWFESA-N 273.173 4.928 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CCC4=CCCC[C@@]43C)[C@H]1CC[C@@H]2O 253596317 PTPHNYFLJRHMHK-VWQYPGANSA-N 274.448 4.700 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)C1=CCC2=O 257345975 NVBXLNNOHHYUQV-CHEUSRNYSA-N 272.432 4.908 0 50 CJAA CC(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 168396 SJGSBISIYWRANO-UHFFFAOYSA-N 295.165 4.775 0 50 CJAA Cc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 362810 BAARZDNNIUDJSO-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA Clc1cc(Oc2ccccc2)ccc1Br 114595322 OFUOMHZSRDVPON-UHFFFAOYSA-N 283.552 4.895 0 50 CJAA C[C@]12CCC[C@@H]1[C@H]1[C@H](CC2)[C@]2(C)CCCC[C@@H]2C[C@H]1O 257345710 GUCUXPJTVXMEKL-ZXVGSPHGSA-N 276.464 4.780 0 50 CJAA CCCCCC1CCC(c2n[nH]c(=S)o2)CC1 2511806 HWQQUVXVUDIVHG-UHFFFAOYSA-N 254.399 4.586 0 50 CJAA CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 3872906 SVFXPTLYMIXFRX-XJKSGUPXSA-N 292.209 4.790 0 50 CJAA biogenic,investigational c1ccc(OCc2cccc3c2-c2ccccc2C3)cc1 5737634 IURFTMSPYAJPCK-UHFFFAOYSA-N 272.347 4.837 0 50 CJAA C[C@@]12CCCC[C@@H]1[C@@H](O)C[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 25543540 YWCJOFRPTFJZBC-DHSBUKHISA-N 276.464 4.780 0 50 CJAA O=C(O)c1ccc2cc(C3CC3)c3ccccc3c2c1 143366549 OUWRRDKZWBVAHB-UHFFFAOYSA-N 262.308 4.569 0 50 CJAA FC(F)(F)c1cc(Cl)c(Br)cc1Cl 67802600 KWNKMLBDHTWOAR-UHFFFAOYSA-N 293.897 4.775 0 50 CJAA C[C@@H](Cc1ccoc1)N[C@H](C)c1ccc(Cl)c(Cl)c1 2325870453 YMUIJESCOHVJBF-WDEREUQCSA-N 298.213 4.868 0 50 CJAA c1ccc2c(OCCCCCCn3ccnc3)cccc2c1 23115390 XYTGIKPMWRTUNM-UHFFFAOYSA-N 294.398 4.676 0 50 CJAA CCOc1ccc(-c2ccc(Br)cc2)cc1 34751441 KTNZDANAUJJRBF-UHFFFAOYSA-N 277.161 4.515 0 50 CJAA in-vitro CC(C)N(C(=O)c1ccccc1-c1ccccc1)C(C)C 618079 GTQSSWYUINHKOC-UHFFFAOYSA-N 281.399 4.613 0 50 CJAA CC(C)Oc1ccc(-c2ccc(Br)cc2)cc1 59049456 JXISYYIKGVKADW-UHFFFAOYSA-N 291.188 4.903 0 50 CJAA C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3C[C@H](O)C=C[C@@]3(C)[C@@H]1CC2 257345646 FFKOJGFSTHMGCY-JUZIFECCSA-N 274.448 4.556 0 50 CJAA Cc1ccc(OC(=O)c2ccccc2)c(C(C)(C)C)c1 136127 SGFMEISQTZQNEZ-UHFFFAOYSA-N 268.356 4.512 0 50 CJAA CCCC[C@@H]1C[C@H]1C(=O)Nc1ccc2ccccc2c1 2885514 VIXVPTDFGFNMGZ-NVXWUHKLSA-N 267.372 4.605 0 50 CJAA CSc1ccccc1C(=O)Nc1ccccc1C(C)C 3561185 GEIFRMIPFLINAV-UHFFFAOYSA-N 285.412 4.784 0 50 CJAA CCOc1ccccc1Nc1cc(C)nc2c(C)cccc12 6223639 OOYYENZCMOJPPF-UHFFFAOYSA-N 292.382 4.994 0 50 CJAA COc1ccc(C)cc1NCc1cccc2ccccc12 437487 ZBNJUZKCPIACDF-UHFFFAOYSA-N 277.367 4.769 0 50 CJAA O=C1CCCC[C@@H]1[C@H](Nc1ccccc1)c1ccccc1 547825 ITYLIHBJQIGSFJ-PKOBYXMFSA-N 279.383 4.599 0 50 CJAA Cc1cc(C)cc(N[C@H](C)c2nc3ccccc3o2)c1 182420831 NVCSZEVHENTVAZ-CYBMUJFWSA-N 266.344 4.618 0 50 CJAA c1ccc(P2[C@H]3CCCC[C@H]3[C@H]3CCCC[C@H]32)cc1 605691267 QOLWHCLVGDUQQY-MKAJOQBOSA-N 272.372 4.925 0 50 CJAA CC(C)=CC(=O)Oc1ccc(-c2ccc(C)cc2)cc1 145709 VJPUBUMKVNFBSP-UHFFFAOYSA-N 266.340 4.534 0 50 CJAA c1ccc(CCn2c(-c3ccccc3)nc3ccccc32)cc1 1006880 YDVQIPRITAUFQE-UHFFFAOYSA-N 298.389 4.946 0 50 CJAA CC(C)(C)Cc1nc2ccccc2n1CCc1ccccc1 1128428 QZRYDNKAWBIJHV-UHFFFAOYSA-N 292.426 4.868 0 50 CJAA O=C1c2ccccc2C[C@H](c2ccccc2)[C@@H]1c1ccccc1 2173568 FBZAFVCWAFBBHR-RTWAWAEBSA-N 298.385 4.993 0 50 CJAA CC(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1 38393586 KZGSCEBUKKTKPM-UHFFFAOYSA-N 281.138 4.988 0 50 CJAA in-vitro C[C@@H](Nc1ccnc2c(F)cccc12)c1ccccc1 170608289 CUHLAMHECHSMKR-GFCCVEGCSA-N 266.319 4.547 0 50 CJAA COc1ccc(C)cc1Nc1cc(C)c2ccccc2n1 84816 WWYMZGJMIXWAPQ-UHFFFAOYSA-N 278.355 4.604 0 50 CJAA CCCCNC(=O)Nc1c(C(C)C)cccc1C(C)C 2171964 ASZSHDAHWRQXKK-UHFFFAOYSA-N 276.424 4.855 0 50 CJAA Oc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1 16946901 XMABUKPWADGWEW-UHFFFAOYSA-N 276.335 4.638 0 50 CJAA Cc1ccc(/N=c2\scc(C)n2-c2ccc(C)cc2)cc1 100297052 NRZYBRKNCPMMDS-HNENSFHCSA-N 294.423 4.696 0 50 CJAA O=C1CCC([C@H]2CC[C@H](c3ccc(F)c(F)c3)CC2)CC1 514278507 IUJMYVYPSSBPCX-MQMHXKEQSA-N 292.369 4.998 0 50 CJAA in-vitro Cc1cccc(NC(=O)c2cccc3ccccc23)c1C 298952 RRNCWXSTDRXDDW-UHFFFAOYSA-N 275.351 4.709 0 50 CJAA O=C(Nc1cc(Cl)cc(Cl)c1)Oc1ccccc1 398003 WSDQIHATCCOMLH-UHFFFAOYSA-N 282.126 4.604 0 50 CJAA Cc1cccc(NC(=O)[C@@H](C)SCc2ccccc2)c1C 460011 YSXYINWETVXEIC-OAHLLOKOSA-N 299.439 4.564 0 50 CJAA CCCCCCc1c(C)c2cc(Cl)c(O)cc2oc1=O 4749555 QSYDWVWKCPCPIS-UHFFFAOYSA-N 294.778 4.583 0 50 CJAA Cc1nc2ccc(-c3cccc(OC(F)(F)F)c3)cc2o1 1222328018 WBBLUMTUGDDHAW-UHFFFAOYSA-N 293.244 4.702 0 50 CJAA CC(C)CCn1c(Cc2ccccc2)nc2ccccc21 99405 TYCMVFPHHCFOIE-UHFFFAOYSA-N 278.399 4.673 0 50 CJAA COc1ccc(CNc2cccc(F)c2)c2ccccc12 280238 FANADXFDJLEZLM-UHFFFAOYSA-N 281.330 4.600 0 50 CJAA Cc1ccc(OCCSc2nc3ccccc3o2)cc1C 2918690 DYQYQOCDPWWERE-UHFFFAOYSA-N 299.395 4.616 0 50 CJAA Clc1nc(Cl)c2cc(-c3ccccc3)sc2n1 40450099 RPPLNSDHURESPN-UHFFFAOYSA-N 281.167 4.665 0 50 CJAA COc1cccc2c(N[C@H]3CC34CCCCC4)cc(C)nc12 1614626333 ZYAKFGLUAOXUMW-KRWDZBQOSA-N 296.414 4.687 0 50 CJAA Cc1ccc2ccc(-c3c[nH]c4c(C)cccc34)nc2c1 1875391428 HBBOCWCLLASYNN-UHFFFAOYSA-N 272.351 5.000 0 50 CJAA O=C1O/C(=C\c2ccc3ccccc3c2)c2ccccc21 405838 SXVPWSRPVGNBJE-PDGQHHTCSA-N 272.303 4.508 0 50 CJAA CCCCOc1ccc(CNc2cccc(F)c2)cc1 2894016 MCMTWHCVJJYPFO-UHFFFAOYSA-N 273.351 4.617 0 50 CJAA O=C(CCC1CCCCC1)Nc1nc2ccccc2s1 9015789 VKUOWKQZYASJNK-UHFFFAOYSA-N 288.416 4.595 0 50 CJAA CCc1cccc(CC)c1NC(=O)O[C@H]1CCCC[C@H]1C 397377 BCLSAOYCPHZGQU-CJNGLKHVSA-N 289.419 4.939 0 50 CJAA Cc1cccc(NC(=O)Oc2cc(C)c(Cl)c(C)c2)c1 399899 RFCOKRRVPCMBMJ-UHFFFAOYSA-N 289.762 4.876 0 50 CJAA Cc1cccc(C)c1NC(=O)c1ccc(C(C)(C)C)cc1 438895 KAKNAPBKLHCNEA-UHFFFAOYSA-N 281.399 4.853 0 50 CJAA FC(F)(F)c1cc(Cl)c(Br)c(Cl)c1 1081500 IQHSSYROJYPFDV-UHFFFAOYSA-N 293.897 4.775 0 50 CJAA in-vitro CC(C)=CCC[C@H](C)N(C=O)[C@@H](C)CCC=C(C)C 2090268 DPLSPVPSCNGGTJ-IRXDYDNUSA-N 265.441 4.715 0 50 CJAA biogenic C[C@H]1CCC[C@H](CCOCCOc2ccccc2Cl)C1 3461107 RDKTYWSTBAEILJ-LSDHHAIUSA-N 296.838 4.952 0 50 CJAA CC[C@H]1CCCc2c1[nH]c1ccc(Br)cc21 675075604 CABXLSNZWVTBLS-VIFPVBQESA-N 278.193 4.760 0 50 CJAA CC(C)c1cccc([C@@H](N)c2ccc(Cl)cc2)c1 701546498 PWCSPKOOTFOLAC-INIZCTEOSA-N 259.780 4.512 0 50 CJAA Clc1ccc2occc2c1-c1cccc2nsnc12 1875342021 ULAUCKIWUJZFJV-UHFFFAOYSA-N 286.743 4.758 0 50 CJAA Cc1cc(C)cc(NC(=O)Nc2ccc(Cl)cc2)c1 65685 ZNXADLAMBUAPJH-UHFFFAOYSA-N 274.751 4.601 0 50 CJAA Cc1cc(Cc2ccccc2)nc(Cc2ccccc2)c1 71771787 FCNUCXSGXMSFRY-UHFFFAOYSA-N 273.379 4.572 0 50 CJAA COc1ccc(CNC2CCCCCC2)c2ccccc12 293073 VFXVPAGUDVEXNF-UHFFFAOYSA-N 283.415 4.661 0 50 CJAA Brc1ccccc1Nc1nccc2ccccc12 406444 YKWXYZTYEZTHFP-UHFFFAOYSA-N 299.171 4.741 0 50 CJAA CC(C)(C)c1ccccc1NC(=O)C1CCCCC1 463248 USNHITBKTUJRPO-UHFFFAOYSA-N 259.393 4.503 0 50 CJAA Cc1cccc(C)c1NC(=O)/C=C/c1cccc(Cl)c1 474835 KGYYFJQQMITZNV-MDZDMXLPSA-N 285.774 4.609 0 50 CJAA CC(C)n1c(C=O)c(-c2ccc(F)cc2)c2ccccc21 2512936 NPWWALYZZIFFPB-UHFFFAOYSA-N 281.330 4.841 0 50 CJAA in-vitro Cc1ccc(Cl)c(OCCCCN2CCCCCC2)c1 2839005 MTTXQOHVOFOERA-UHFFFAOYSA-N 295.854 4.683 0 50 CJAA COc1ccc2ccccc2c1CN[C@@H](C)c1ccccc1 4695081 FUWCPLHZWRKDKU-HNNXBMFYSA-N 291.394 4.699 0 50 CJAA C[C@H]1CC2(C[C@@H](C)C1=CC1([Si](C)(C)C)CC1)OCCO2 169829240 OSWRMIOOUYBUEL-OKILXGFUSA-N 294.511 4.594 0 50 CJAA c1ccc2c(c1)N[C@]1(CC[C@@H]3CCCC[C@H]3C1)S2 216214693 PPOXRMLBHCJICS-HEHGZKQESA-N 259.418 4.891 0 50 CJAA C[C@@]12N=N[C@@](C)([C@@H]3c4ccccc4[C@@H]31)[C@H]1c3ccccc3[C@H]12 253590117 CRIQNJGNFFEAIU-UIQSMRFCSA-N 286.378 4.745 0 50 CJAA COc1ccc(-c2cn3c(n2)sc2cc(C)ccc23)cc1 63364 XPUBULNOUXFYNL-UHFFFAOYSA-N 294.379 4.533 0 50 CJAA CCCn1c(/C=C/c2ccccc2)nc2ccccc21 3904648 YUKCGXNMEJUUPI-OUKQBFOZSA-N 262.356 4.617 0 50 CJAA aggregator c1cc2c(o1)CCC[C@H]2Nc1ccc2nc(C3CC3)oc2c1 193099631 HZNWNKMSJOACEB-CQSZACIVSA-N 294.354 4.788 0 50 CJAA FC(F)(F)c1ccc2c(c1)Nc1ccccc1S2 164387 RKGYJVASTMCSHZ-UHFFFAOYSA-N 267.275 4.914 0 50 CJAA Clc1ccc(-c2onc3ccc(Cl)cc23)cc1 218460 XCSDVPZODZDDPA-UHFFFAOYSA-N 264.111 4.802 0 50 CJAA C[P@](=O)(Nc1ccc(Cl)cc1)Oc1ccccc1 365957 KJRAEWGJEHHAEL-GOSISDBHSA-N 281.679 4.654 0 50 CJAA Cc1ccc(Cn2c(-c3ccco3)nc3ccccc32)cc1 572383 CQXHUCXGWOENJG-UHFFFAOYSA-N 288.350 4.653 0 50 CJAA Cc1ccc(C)c(Nc2nc(-c3cccnc3)cs2)c1 613448 OEKJPBBWZWSQCJ-UHFFFAOYSA-N 281.384 4.566 0 50 CJAA CCOc1ccc(C2(c3ccccc3OC)CCCC2)cc1 1192854 GTYWQHBUIZXSCJ-UHFFFAOYSA-N 296.410 4.954 0 50 CJAA C[C@]12CCC(=O)[C@@H]1[C@@H]1CC[C@H]3CCCC[C@@]3(C)[C@H]1CC2 257345678 GFIHCUMZMSPMBT-BLIIATGQSA-N 274.448 4.988 0 50 CJAA Cc1cc(-c2nc3ccccc3n2C2CCC2)cs1 1875339046 USUGFKSNEFBSNN-UHFFFAOYSA-N 268.385 4.798 0 50 CJAA O=C1O/C(=C\c2cccc3ccccc23)c2ccccc21 44588 JRLHCXITJGWLCS-PDGQHHTCSA-N 272.303 4.508 0 50 CJAA CCc1ccccc1NC(=O)c1ccc2ccccc2c1 455360 SCUBFOKKGCAKQA-UHFFFAOYSA-N 275.351 4.655 0 50 CJAA Cc1cc(C)c(NC(=O)Nc2ccccc2C)c(Cl)c1 1067827 GLIPOXGSPUGDQO-UHFFFAOYSA-N 288.778 4.909 0 50 CJAA CCCC[C@H](CC)C(=O)Nc1nnc(C(CC)CC)s1 2734682 MOJQFXOAJHNDKN-LBPRGKRZSA-N 297.468 4.597 0 50 CJAA O=Cc1c(C23CC4CC(CC(C4)C2)C3)[nH]c2ccc(F)cc12 4237909 QAJWECVPTWUKJN-UHFFFAOYSA-N 297.373 4.587 0 50 CJAA c1csc(-c2nc3ccccn3c2NCC2CCCC2)c1 1875326407 ALGLZLXLYZCOSE-UHFFFAOYSA-N 297.427 4.665 0 50 CJAA Cc1ccc(-c2csc(Nc3cc(C)ccn3)n2)cc1 460186 OTQIOLVGZUFYQD-UHFFFAOYSA-N 281.384 4.566 0 50 CJAA OCc1ccc(OCc2cccc3ccccc23)c(Cl)c1 475003 ILNPACVNMBXONC-UHFFFAOYSA-N 298.769 4.565 0 50 CJAA CCc1cccc(CC)c1NC(=O)[C@@H](CC)c1ccccc1 996614 MNRXQMQIDBPSNA-SFHVURJKSA-N 295.426 4.944 0 50 CJAA CC(C)(C)NCCCCOc1cc(Cl)ccc1Cl 2931815 XPIDGLVNSXXQOQ-UHFFFAOYSA-N 290.234 4.541 0 50 CJAA O=C(Oc1cccc2ccccc12)[C@H]1C[C@@H]1c1ccccc1 4402184 VRUORLQBOHOEIZ-MSOLQXFVSA-N 288.346 4.549 0 50 CJAA CCCC[C@@H](NCc1ccc(Cl)s1)c1cccnc1 1506425932 HHYGNETXLQHKKL-CQSZACIVSA-N 294.851 4.818 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CCC2=O 5748776 YJDYCULVYZDESB-UEFGCPDKSA-N 274.448 4.988 0 50 CJAA C[C@H](N[C@H]1c2ccccc2CCC1(C)C)c1cncc(F)c1 170067529 XVKDGAVLFNFFNN-UGSOOPFHSA-N 298.405 4.585 0 50 CJAA COC(=O)c1cc(C)c(-c2ccc(C(C)C)cc2)s1 238850654 CIYHCDFYVPVHJB-UHFFFAOYSA-N 274.385 4.634 0 50 CJAA CC1=Nc2ccc(Cl)cc2C1=CC=C1C=CN(C)C=C1 1857525190 NNUDGNVORDIARF-UHFFFAOYSA-N 282.774 4.729 0 50 CJAA CCCn1c(NCc2ccccc2Cl)nc2ccccc21 619995 ZTRBNMCXHAPXSQ-UHFFFAOYSA-N 299.805 4.712 0 50 CJAA C[C@@H]1Cc2c([nH]c3ccc(Br)cc23)[C@@H](C)C1 675076695 QEVLEZMLEQNQMN-IUCAKERBSA-N 278.193 4.616 0 50 CJAA c1cc2ccc(CNCC3C4CC5CC(C4)CC3C5)cc2o1 1565516734 MNIQSVHCDHGZII-UHFFFAOYSA-N 295.426 4.595 0 50 CJAA O=C(Nc1ccc(-c2ccccc2)cc1)c1ccccc1 281639 XMUUGQPZYBWERT-UHFFFAOYSA-N 273.335 4.606 0 50 CJAA Cc1ccc(Cl)cc1NC(=O)CCCc1ccccc1 363294 ISDOFVXSQQCSPY-UHFFFAOYSA-N 287.790 4.610 0 50 CJAA CC(C)(C)CC(=O)N(C1CCCCC1)C1CCCCC1 371921 AFQWGCPNWGSVMK-UHFFFAOYSA-N 279.468 4.917 0 50 CJAA CCC1c2cc(C(C)=O)ccc2-c2ccc(C(C)=O)cc21 3132299 CPOAOKZVZOFDTC-UHFFFAOYSA-N 278.351 4.614 0 50 CJAA c1ccc2cc(OCCCCCCn3ccnc3)ccc2c1 3833596 NVIUJVVWNXCNDG-UHFFFAOYSA-N 294.398 4.676 0 50 CJAA c1ccc2sc(C34CC5CC(CC(C5)C3)C4)nc2c1 4031769 GJTFCXSOXPNFQC-UHFFFAOYSA-N 269.413 4.764 0 50 CJAA Cc1cccc(C)c1OCCCOc1c(C)cccc1C 2880381 PHAIWGPLCOGXLT-UHFFFAOYSA-N 284.399 4.768 0 50 CJAA Cc1ccc(-c2nc(-c3ccccc3)cs2)cc1 44676022 HJOFTDPFWFTGNO-UHFFFAOYSA-N 251.354 4.786 0 50 CJAA O=C1CCCC=CCCC[C@@H]1Sc1ccccc1 252642226 ZKBWYACTIRITFF-INIZCTEOSA-N 260.402 4.627 0 50 CJAA CC[C@@H]1CCCc2c1[nH]c1c(Br)cccc21 675076011 IEUCHUKKIVRUHX-SECBINFHSA-N 278.193 4.760 0 50 CJAA O=C(Nc1ccc2ccccc2c1)c1ccccc1Cl 299019 AKEIVFVDSAWTES-UHFFFAOYSA-N 281.742 4.746 0 50 CJAA CCCCNCCCCCCOc1ccccc1Cl 2902802 ZDZLZPOPOCRDKF-UHFFFAOYSA-N 283.843 4.669 0 50 CJAA Cc1ccccc1O[C@@H](C)C(=O)Nc1ccccc1C(C)C 12137969 QHLOQYLVURJYEH-HNNXBMFYSA-N 297.398 4.524 0 50 CJAA COc1ccc2ccccc2c1CNc1ccccc1F 23283474 RNYYOBPJHUMBOL-UHFFFAOYSA-N 281.330 4.600 0 50 CJAA Cc1cc(O)cc(-c2ccccc2Cc2ccccc2)c1 1875323164 ZSOCMJVLYCGQMP-UHFFFAOYSA-N 274.363 4.958 0 50 CJAA CCCC[n+]1c(CCc2ccccc2)sc2ccccc21 2870855 BTVVHNRYOOCSDJ-UHFFFAOYSA-N 296.459 4.774 0 50 CJAA CCCCC[C@H](O)/C=C/C=C\CCCCCCCC(=O)O 4655397 HNICUWMFWZBIFP-IRQZEAMPSA-N 296.451 4.855 0 50 CJAA endogenous,in-man C[Si](C)(C)[C@H]1CCCCC=C(c2ccccc2)[C@H]1O 169827502 RDGBIZRLBVJIHC-DLBZAZTESA-N 274.480 4.713 0 50 CJAA CCn1c(C)cc2cc(NC(=O)c3sccc3C)ccc21 823582649 VLCILIPVNYNNHJ-UHFFFAOYSA-N 298.411 4.592 0 50 CJAA Cc1ccc(CCSc2ccc(C(C)C)cc2)cn1 190472 VMUVDUDGAFYJFR-UHFFFAOYSA-N 271.429 4.848 0 50 CJAA CC(C)c1ccc(C(=O)Nc2cccc3cccnc23)cc1 556535 ZKRANVZBVDULTN-UHFFFAOYSA-N 290.366 4.611 0 50 CJAA CC(C)[C@@]12CC[C@](C)(O1)[C@@H](OCc1ccccc1Cl)C2 221671679 QROSGHOKGFFCII-ULQDDVLXSA-N 294.822 4.593 0 50 CJAA FC(F)Oc1cc(Cl)cc(C(F)(F)F)c1Cl 263623589 IUTUACAYMGHAPO-UHFFFAOYSA-N 281.007 4.614 0 50 CJAA Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1F 38903 YDQVQNGPZBQEKE-UHFFFAOYSA-N 298.144 4.693 0 50 CJAA Cc1cccc(C(C)C)c1NC(=O)/C=C/c1cccs1 474572 MFRGBYWQJVZAFR-MDZDMXLPSA-N 285.412 4.832 0 50 CJAA CC[C@@H](C)NCCCCOc1cc(C)cc(C(C)C)c1 2822958 OCLXWBHRPPKNPW-MRXNPFEDSA-N 277.452 4.666 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)c2cccc(N(C)C)c2)cc1 60779 PHNCGAUMKROBES-AWEZNQCLSA-N 296.414 4.518 0 50 CJAA CC(C)(C)c1ccc(C(=O)Cc2nc3ccccc3o2)cc1 154025 ZEGSTFWPJWLKSN-UHFFFAOYSA-N 293.366 4.551 0 50 CJAA CC[C@@H](C)n1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S 612303 HBEPSECSLBADSP-LLVKDONJSA-N 289.448 4.876 0 50 CJAA O=C(CCCc1ccccc1)Nc1cccc2ccccc12 1027978 GGOWHFSDUDJHRA-UHFFFAOYSA-N 289.378 4.801 0 50 CJAA C[C@]12CCC[C@@H]1[C@H]1CCC3=C[C@H](O)CC[C@]3(C)[C@@H]1CC2 253596587 SWKKWQJKXGIFGE-UPGMHYFXSA-N 274.448 4.700 0 50 CJAA CCCCOc1cc(Br)cc(C(F)(F)F)c1 261494261 SYMIKMKBTUUKFS-UHFFFAOYSA-N 297.114 4.647 0 50 CJAA O=C(Nc1cccc(Cl)c1)c1ccccc1C(F)(F)F 443819 VYKDAPKJERPIOZ-UHFFFAOYSA-N 299.679 4.611 0 50 CJAA c1ccc(C2=N[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2)cc1 4130939 UCCFUHZMGXEALP-BGYRXZFFSA-N 298.389 4.519 0 50 CJAA COc1ccc([C@@H](O)C[C@@H](C)CC(C)(C)C)c(Cl)c1 109790479 XBCYUWWQIUZZHY-ABAIWWIYSA-N 284.827 4.844 0 50 CJAA Fc1ccc(OCc2ccccc2)c(Cl)c1Cl 261494383 WHGHOMUPMCPLKD-UHFFFAOYSA-N 271.118 4.712 0 50 CJAA CCNc1ccc(-c2nc3ccccc3n3cccc23)cc1 585091605 OEUMSXQHYXCNBG-UHFFFAOYSA-N 287.366 4.586 0 50 CJAA CN(C)CC/C=C1\c2ccccc2CSc2ccccc21 20249 PHTUQLWOUWZIMZ-GZTJUZNOSA-N 295.451 4.676 0 50 CJAA world Cn1c(SCc2ccccc2Cl)nc2ccccc21 36133 NVYGKARQHVSBCW-UHFFFAOYSA-N 288.803 4.519 0 50 CJAA c1ccc2sc(-c3nc4ccccc4s3)nc2c1 41120 YJVXQQKAUCYQIP-UHFFFAOYSA-N 268.366 4.573 0 50 CJAA CCN(CC)C(=O)c1cc2sc3ccccc3c2s1 235426 LRYYTVIRDAICBP-UHFFFAOYSA-N 289.425 4.598 0 50 CJAA Cc1cc(C)cc(C(=O)Nc2cccc3ccccc23)c1 505910 ZNXAJIIIQGEGSF-UHFFFAOYSA-N 275.351 4.709 0 50 CJAA Cc1ccc(Nc2nc(-c3ccc(O)cc3)cs2)c(C)c1 2861776 BDDAICGFXUVBAG-UHFFFAOYSA-N 296.395 4.876 0 50 CJAA Cc1cccc(NCCC(=O)c2ccc3ccccc3c2)c1 2882873 IHXWLOWAGIMDND-UHFFFAOYSA-N 289.378 4.833 0 50 CJAA Cc1cccc(OCCCCOc2cccc(C)c2)c1 2885595 AOOANRPEFWMIJT-UHFFFAOYSA-N 270.372 4.541 0 50 CJAA CCCC[C@H](CC)CN(C=O)C[C@@H](CC)CCCC 137685831 NJRHNQQJFQCODE-IRXDYDNUSA-N 269.473 4.878 0 50 CJAA FC(F)Oc1c(Cl)ccc(Cl)c1C(F)F 263623724 KATDUOQJKRKMND-UHFFFAOYSA-N 263.017 4.532 0 50 CJAA CC1(C)C(Cn2ccnc2-c2c(F)cccc2F)C1(C)C 1857675663 GMOMLQKOUKTLGZ-UHFFFAOYSA-N 290.357 4.511 0 50 CJAA COc1cccc2c(Cl)c(C/C=C(/C)Cl)c(C)nc12 184323 MFKVUKRSFVPREA-CLFYSBASSA-N 296.197 4.890 0 50 CJAA O=C(c1sc2ccccc2c1Cl)N1CCCCCC1 437668 IVOMSROVGCQSNN-UHFFFAOYSA-N 293.819 4.571 0 50 CJAA CC(=O)c1c(C)cc(C)c(CSc2ccccn2)c1C 469379 FQEXYWVDPVHZAK-UHFFFAOYSA-N 285.412 4.502 0 50 CJAA CCCCOc1c(Cl)cc(Cl)cc1Cl 33952140 UMHZLWGUGIPASA-UHFFFAOYSA-N 253.556 4.826 0 50 CJAA C[Si](C)(C)CCSCc1cccc(Cl)c1 725244757 AVKXFKZOGDBEJX-UHFFFAOYSA-N 258.890 4.911 0 50 CJAA Cc1cc(Cl)ccc1NC(=O)c1ccc(Cl)cc1 300487 NUIBCPNXQJBZEC-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA CC(C)c1ccc([C@@H]2CCC[C@H](CC(=O)O)C2)cc1 395770 VUFRXPPRTZOMME-XJKSGUPXSA-N 260.377 4.559 0 50 CJAA CCn1c2ccccc2c2cc(NC(=O)C3CCC3)ccc21 2870424 NYNQSYIQKUMKON-UHFFFAOYSA-N 292.382 4.553 0 50 CJAA Brc1ccccc1/C=C\c1ccsc1 5045657 LLLVQIFLDCGRNP-WAYWQWQTSA-N 265.175 4.681 0 50 CJAA Cc1sc(-c2ccccc2)c(C)c1Br 44069226 VJMJMLJTIYJVQY-UHFFFAOYSA-N 267.191 4.794 0 50 CJAA in-vitro CC1(C)[C@H]2C(c3ccccc3)(c3ccccc3)N=N[C@@]21C 100671773 DTAVNRPFJNKEOU-AEFFLSMTSA-N 276.383 4.811 0 50 CJAA O=C1C[C@@H](c2ccccc2F)Nc2ccc3ccccc3c21 276267 LATJKJLTYBGMRE-KRWDZBQOSA-N 291.325 4.719 0 50 CJAA CC(C)Cc1ccc([C@@H]2CCC[C@H](CC(=O)O)C2)cc1 392278 LBCKXAPXTNZPSS-DOTOQJQBSA-N 274.404 4.634 0 50 CJAA CCN(C(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1 401795 LEKVJZJVJSHSHM-UHFFFAOYSA-N 292.741 4.538 0 50 CJAA Cc1ccc(C)c(C(=O)Nc2cccc3ccccc23)c1 514769 YZZSBGIORXTRRK-UHFFFAOYSA-N 275.351 4.709 0 50 CJAA c1ccc(Cc2nc3ccccc3n2Cc2ccccc2)cc1 1188406 NHIAAIBSMYJLEC-UHFFFAOYSA-N 298.389 4.675 0 50 CJAA C/C=C1\N(C)[C@H](C)CC1(c1ccccc1)c1ccccc1 2504597 AJRJPORIQGYFMT-IBCCMOFXSA-N 277.411 4.601 0 50 CJAA endogenous,world Oc1ccccc1-c1ccccc1OCc1ccccc1 4565953 QGPIASOEFBJOQV-UHFFFAOYSA-N 276.335 4.638 0 50 CJAA Cc1ccc(C)c(-c2cc(C(=O)O)c3cccc(C)c3n2)c1 4651935 OYSSECUCEIMIEG-UHFFFAOYSA-N 291.350 4.525 0 50 CJAA Cc1ccsc1-c1c(-c2ccccc2)ncn1CCF 65497144 RLRRKCPOKMSOPV-UHFFFAOYSA-N 286.375 4.557 0 50 CJAA CO[C@@H](C)c1ccc(-c2cnc(C(C)C)s2)cc1 96159910 UYNPRUWDDAHHSH-NSHDSACASA-N 261.390 4.641 0 50 CJAA Cn1c(Sc2cccc(Cl)c2)nc2ccc(F)cc21 1875327436 WWPRRIPCPYLWOF-UHFFFAOYSA-N 292.766 4.517 0 50 CJAA Cc1c(N[C@H]2CC[C@@H](CCC(C)C)C2)cnn1CC(C)C 2325829969 XCEJJBREFSIWAG-SJORKVTESA-N 291.483 4.864 0 50 CJAA CCCCOc1ccc(C(=O)Nc2cccc(C)c2C)cc1 2999772 YDZPVYLYFHQCIE-UHFFFAOYSA-N 297.398 4.735 0 50 CJAA Clc1cccc(CN2CCC(Cc3ccccc3)CC2)c1 4990282 JQXCIIWXBQIVOS-UHFFFAOYSA-N 299.845 4.795 0 50 CJAA c1ccc2c(c1)SCC[C@@H]2N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 250859610 RUHCFHDEVJSBMW-GCOQYYQMSA-N 299.483 4.638 0 50 CJAA Cc1c(NC[C@@H](C)CC(C)C)cnc2ccccc12 2325853331 LVDHLTVHMMCGFU-ZDUSSCGKSA-N 256.393 4.637 0 50 CJAA C[C@H](NC(=O)Nc1cccc2ccccc12)c1cccs1 859462 WIZGQRQTVOEMDP-LBPRGKRZSA-N 296.395 4.784 0 50 CJAA C(=C/c1cc(/C=C/c2ccccc2)ncn1)\c1ccccc1 13130860 VIWSLCCWPMJBQT-PHEQNACWSA-N 284.362 4.817 0 50 CJAA Clc1cccc(Cl)c1-c1nccn1C1(C2CC2)CC1 1857673689 RICCRYXSIADWRH-UHFFFAOYSA-N 293.197 4.756 0 50 CJAA CCC(=O)Oc1c(C(C)(C)C)cc(OC)cc1C(C)(C)C 393149 XUMZITKIIYYYDS-UHFFFAOYSA-N 292.419 4.606 0 50 CJAA Cc1cc(C)c(-n2cccc2CNC2CCCCC2)c(C)c1 1226311 PCVMVXMHEWOLIS-UHFFFAOYSA-N 296.458 4.825 0 50 CJAA COc1cccc2cc([C@@H](C)NC3CCCCCC3)oc12 20000580 JMCFVVYIQNIKMV-CYBMUJFWSA-N 287.403 4.815 0 50 CJAA CCCCOc1ccc(Br)cc1C(F)(F)F 206779292 DSTQOMGJHIZJFG-UHFFFAOYSA-N 297.114 4.647 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](F)CC[C@@]43C)[C@H]1CCC2=O 254486354 VEIJPKLFFNQFJO-UEFGCPDKSA-N 290.422 4.856 0 50 CJAA C[C@@]12CCCC(=O)[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257345547 AXMPUTNPYVTBSL-FCXOMPEDSA-N 274.448 4.988 0 50 CJAA Cc1ccc([C@H](C)N(C)Cc2cc(O)ccc2Cl)cc1 1167038297 NNYHRQJBPCDNNE-ZDUSSCGKSA-N 289.806 4.547 0 50 CJAA c1ccc(CCn2c(-c3ccco3)nc3ccccc32)cc1 117419 GIAGYZWKFNPJLN-UHFFFAOYSA-N 288.350 4.539 0 50 CJAA CC(C)(C)c1cc(C(=O)N2CCCC2)cc(C(C)(C)C)c1 462853 RNYUDDZNDMKVMX-UHFFFAOYSA-N 287.447 4.518 0 50 CJAA Cc1ccc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)cc1 1189284 IPDGODVHXSHXJH-SFHVURJKSA-N 287.362 4.622 0 50 CJAA CCCOc1ccc(C(=O)Nc2ccccc2C(C)C)cc1 6697984 VYXWTSHQDWHLBC-UHFFFAOYSA-N 297.398 4.851 0 50 CJAA c1ccc(C2CCC(Nc3ccc4[nH]ncc4c3)CC2)cc1 23549848 FWEZGSOVTSXYCN-UHFFFAOYSA-N 291.398 4.701 0 50 CJAA Clc1ccc(Cl)c(-c2nc(C3CCCC3)no2)c1 569016616 WQFZMZVZICSBMU-UHFFFAOYSA-N 283.158 4.701 0 50 CJAA Cc1cc2occ(CC(=O)Nc3ccccc3)c2cc1Cl 4855983 FVULDUKURFVRGC-UHFFFAOYSA-N 299.757 4.576 0 50 CJAA CCCC(=O)Nc1cccc(-c2nc3cc(C)ccc3o2)c1 5046367 IGBUSOGDSNNKIL-UHFFFAOYSA-N 294.354 4.542 0 50 CJAA O=Cc1cc(Cl)c(-c2ccc(F)cc2)c(Cl)c1 114356179 VPEDMUXICKIJLJ-UHFFFAOYSA-N 269.102 4.612 0 50 CJAA Cc1cc(C)c(NC(=O)c2c(C)cc(C)cc2C)c(C)c1 121172 ULYXZIRYTYWTSV-UHFFFAOYSA-N 281.399 4.789 0 50 CJAA Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O 136146 ANUSOIHIIPAHJV-UHFFFAOYSA-N 287.167 4.556 0 50 CJAA in-man Clc1ccc2oc(-c3ccccc3Cl)nc2c1 448158 QMNBGABNQZYOAG-UHFFFAOYSA-N 264.111 4.802 0 50 CJAA CCC(C)(C)NC(=O)CC(c1ccccc1)c1ccccc1 1114143 CFCMZWFOXDVEJX-UHFFFAOYSA-N 295.426 4.513 0 50 CJAA C1=[N+](c2ccccc2-c2ccccc2)CCc2ccccc21 3200668 PTRMEWQNOJWHQQ-UHFFFAOYSA-N 284.382 4.673 0 50 CJAA COc1ccc2cc(-c3ccccc3)c(Cl)nc2c1 20270974 BWUOBDNTWOCUFS-UHFFFAOYSA-N 269.731 4.564 0 50 CJAA Cc1ccc2ncnc(Nc3cccc4ccccc34)c2c1 122926 NAFQIUXLLQFHSR-UHFFFAOYSA-N 285.350 4.835 0 50 CJAA Cc1ccc(NC(=O)CCC2CCCCC2)cc1C 311104 BKJXNDYVKALUDG-UHFFFAOYSA-N 259.393 4.602 0 50 CJAA CC[C@H](C)NCCCOc1ccc(Cl)c2ccccc12 2822060 GTYQXQKHVHELLY-ZDUSSCGKSA-N 291.822 4.650 0 50 CJAA Cc1cc(OCCCCN2CCC(C)CC2)ccc1Cl 2954810 CSFNGVYZENYPKJ-UHFFFAOYSA-N 295.854 4.539 0 50 CJAA Cc1ccoc1C(=O)Nc1ccccc1Oc1ccccc1 60911 WYQOCGNJEOKOAZ-UHFFFAOYSA-N 293.322 4.633 0 50 CJAA FC(F)Oc1c(Cl)ccc(C(F)(F)F)c1Cl 263624234 ONUUDQWWZQHNMO-UHFFFAOYSA-N 281.007 4.614 0 50 CJAA FC(F)(F)c1c(Cl)cc(Br)cc1Cl 575678372 FWOANTAIXHOVNS-UHFFFAOYSA-N 293.897 4.775 0 50 CJAA O=C(c1ccc(Cl)cc1)c1cnc(-c2ccccc2)s1 167283 ZAZDOXUWFOXDEZ-UHFFFAOYSA-N 299.782 4.695 0 50 CJAA CC(C)(C)c1ccc(-c2noc(-c3ccccc3F)n2)cc1 2886088 IFCXXMQXXIOPNY-UHFFFAOYSA-N 296.345 4.840 0 50 CJAA C[C@H](NCc1ccc(-c2ccc(F)cc2)o1)c1ccccc1 4842555 QUDXPEROGCXLJJ-AWEZNQCLSA-N 295.357 4.937 0 50 CJAA O=C(c1ccc(F)cc1)[C@H]1C[C@H]1c1c(F)cccc1Cl 5670417 KCEDZFPKAQTTQM-NEPJUHHUSA-N 292.712 4.605 0 50 CJAA CCC1(CC)O[C@@H](c2ccc(F)cc2)Nc2ccccc21 32845 FKYHVCYDAPANCA-KRWDZBQOSA-N 285.362 4.982 0 50 CJAA CCCCc1ccc(C(=O)Nc2cccc(Cl)c2)cc1 2875960 HFAWWPRHBUTMKX-UHFFFAOYSA-N 287.790 4.935 0 50 CJAA CC(C)(C)c1[nH]c2ccc(-c3ccccc3)cc2c1C=O 3675907 FEQNXNZHKNFIFK-UHFFFAOYSA-N 277.367 4.945 0 50 CJAA CCCc1ccc(C(=O)c2cccc(Cl)c2)cc1 4253725 YSSHSXYMACHHFY-UHFFFAOYSA-N 258.748 4.524 0 50 CJAA CC[C@](C)(c1ccccc1)[C@H]1CNc2ccccc21 22014169 ZARYWWBNZPSIGT-FUHWJXTLSA-N 251.373 4.564 0 50 CJAA Brc1cccc(C23CC4CC(CC(C4)C2)C3)c1 55010096 ALJKMMYDJWKGBG-UHFFFAOYSA-N 291.232 4.917 0 50 CJAA CC1(C)C[C@@]2(C)CC=C[C@@]23[C@@H]1CC[C@]3(C)CCCCO 71786436 LTSLGKUVRVPGAX-LULLPPNCSA-N 276.464 4.948 0 50 CJAA Cc1ccc(NC(=O)c2oc3ccccc3c2C)cc1Cl 315197 RBPFOEGPWMETOS-UHFFFAOYSA-N 299.757 4.955 0 50 CJAA O=C(/C=C/c1ccc(Cl)cc1)NC1CCCCCCC1 375685 VLBSLJCQPKJNLY-JLHYYAGUSA-N 291.822 4.582 0 50 CJAA Clc1ccc([C@@H]2Cc3ccccc3N2)c(Cl)c1 3714995 QMXSRJUHKANFHO-AWEZNQCLSA-N 264.155 4.703 0 50 CJAA in-vitro Clc1ccc(COc2ccccc2Br)cc1 21036873 HCBVDDNFVZKFGO-UHFFFAOYSA-N 297.579 4.682 0 50 CJAA in-vitro CC1=CC(C)(C)N(C(=O)c2ccccc2)c2ccccc21 75406 HGFQHAILCXWLNH-UHFFFAOYSA-N 277.367 4.529 0 50 CJAA Cc1cccc2c(C(=O)O)cc(-c3cccc(Cl)c3)nc12 373701 FPKLEYUUKRWSND-UHFFFAOYSA-N 297.741 4.562 0 50 CJAA Cc1cccc(C(=O)OCc2ccc3ccccc3c2)c1 618203 QGEKRMQLMJZBKM-UHFFFAOYSA-N 276.335 4.505 0 50 CJAA CCCCN(CCCC)C(=O)Nc1c(C)cccc1CC 2172131 ZJPIDPGNGNHLOI-UHFFFAOYSA-N 290.451 4.992 0 50 CJAA Cc1cc(C)c(NC(=O)c2cccc(OC(C)C)c2)c(C)c1 6702109 UPMBIZWQVQHOID-UHFFFAOYSA-N 297.398 4.651 0 50 CJAA c1ccc2c(c1)-c1ccccc1C21SCCCS1 8782348 JXGJIOSBTJQIIG-UHFFFAOYSA-N 270.422 4.738 0 50 CJAA CCCCNC(=O)N1c2ccccc2Sc2ccccc21 12138127 FMCOEOVNUJVWGI-UHFFFAOYSA-N 298.411 4.799 0 50 CJAA Oc1ccc(Cl)cc1-c1cc(-c2ccc(F)cc2)no1 108096006 PXCRDUFAAWCFQZ-UHFFFAOYSA-N 289.693 4.507 0 50 CJAA Clc1cccc(Oc2ccccc2Br)c1 150279560 PGGAYCHAGYRSPB-UHFFFAOYSA-N 283.552 4.895 0 50 CJAA CC(C)SCCCCCCOc1ccccc1 2842697 QXQMUJBMXAIPGX-UHFFFAOYSA-N 252.423 4.767 0 50 CJAA C[C@H](CC(=O)[C@@H]1[C@H](C)C=CCC1(C)C)Nc1ccccc1 4004741 DIZQNYFBYQDRTA-RKVPGOIHSA-N 285.431 4.685 0 50 CJAA CC[C@H](C)c1ccc(OCCCN2CCC[C@@H](C)C2)cc1 16247812 GIUAIQCDPLJTKQ-SJORKVTESA-N 289.463 4.701 0 50 CJAA c1ccc(CN(Cc2ccccc2)[C@@H]2[C@H]3CCCC[C@H]32)cc1 244701216 KCGBZCAXHKGXDQ-AERCQKQUSA-N 291.438 4.877 0 50 CJAA CCN(C(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1 261494429 XJZLWVVHVLNTSH-UHFFFAOYSA-N 290.190 4.755 0 50 CJAA Cc1ccccc1Nc1nc(-c2cccs2)cs1 239141 OECIUYIJJWKTDY-UHFFFAOYSA-N 272.398 4.924 0 50 CJAA CC(C)Cc1nc2ccccc2n1Cc1ccccc1Cl 317198 IVKGSRRNJVZWCL-UHFFFAOYSA-N 298.817 4.937 0 50 CJAA C(=C/c1ccccc1)\CSc1nnc(-c2ccccc2)o1 2890938 UMQAGQYZDJDWAG-JXMROGBWSA-N 294.379 4.542 0 50 CJAA Clc1ccc(COCc2ncc(-c3ccccc3)o2)cc1 170604730 VYKCBZKBKDFDKO-UHFFFAOYSA-N 299.757 4.712 0 50 CJAA OC1=NC(=S)S/C1=C/c1ccc(-c2ccccc2)cc1 2536891 VRNCZWQQVCTSAL-GXDHUFHOSA-N 297.404 4.683 0 50 CJAA Cc1ccc(Cl)c(OCCCCN2CCC(C)CC2)c1 2955942 MKTJLMPAHYWXIB-UHFFFAOYSA-N 295.854 4.539 0 50 CJAA CNCCC[C@@]1(c2ccccc2)CC(C)(C)c2ccccc21 5762474 WIHSDUPAYPXRSA-NRFANRHFSA-N 293.454 4.654 0 50 CJAA O=NC=C1C=CN(C(c2ccccc2)c2ccccc2)C=C1 38169492 UQCHTGZOIRUIQW-UHFFFAOYSA-N 288.350 4.769 0 50 CJAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@H](C)c1ccccc1 253608158 HZQGVIGDGRFMNJ-AHCXZYCDSA-N 288.431 4.794 0 50 CJAA Cc1cc(C)c2[nH]cc(-c3ccc4ccccc4n3)c2c1 1875390142 PUIKLFMXGHFEGQ-UHFFFAOYSA-N 272.351 5.000 0 50 CJAA Cc1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1 126210 PXIUNPLBSFIXDS-UHFFFAOYSA-N 267.372 4.545 0 50 CJAA CC(C)c1ccc(/C=C/C(=O)Nc2ccc(F)cc2)cc1 242689 PUAVPUMCZMHRKP-LFYBBSHMSA-N 283.346 4.601 0 50 CJAA CCc1cccc(C)c1NC(=O)Nc1ccc(C)cc1C 397987 MEONTMRDTWZNFG-UHFFFAOYSA-N 282.387 4.818 0 50 CJAA CCc1cccc(C)c1NC(=O)c1ccc(Cl)s1 1056254 FUISZOPVUAWQCX-UHFFFAOYSA-N 279.792 4.525 0 50 CJAA CCCCNCCCOc1ccccc1-c1ccccc1 3000638 IPRSGUSCNWLWSJ-UHFFFAOYSA-N 283.415 4.512 0 50 CJAA O[C@@H](c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 4290116 KMNWIEXXWXCMAU-ZDUSSCGKSA-N 287.573 4.729 0 50 CJAA C1CSC(CCCCC2SCCCS2)SC1 4789729 XEFCFPVWVSPXOY-UHFFFAOYSA-N 294.576 4.939 0 50 CJAA COc1ccc(CC[C@@H](C)Nc2ccc(Cl)cc2)cc1 12383443 YBTGXQJNAYMQGN-CYBMUJFWSA-N 289.806 4.782 0 50 CJAA CN1/C(=C\C(=S)Nc2ccccc2)Sc2ccccc21 101922021 VVCSXYPZGJUNIZ-LFIBNONCSA-N 298.436 4.509 0 50 CJAA Cc1ccc(Cl)cc1N[N+](=O)c1cccc(Cl)c1 334160142 VDOZHVQKZUWKLQ-UHFFFAOYSA-N 282.150 4.739 0 50 CJAA Cc1cccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1 64760 UTSFDDXXONJZBV-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA CCc1cccc(C)c1NC(=O)O[C@@H]1CCCC[C@@H]1C 397997 DWDDOEWFYWQKHU-SWLSCSKDSA-N 275.392 4.685 0 50 CJAA Cc1cc2ncn(CCCCOc3ccccc3)c2cc1C 2668926 FVEYCFBBMOJMMY-UHFFFAOYSA-N 294.398 4.512 0 50 CJAA COc1c(C)cc(CN[C@H](C)c2cc(C)cc(C)c2)cc1C 170623045 MIKYYORRVVVDQZ-QGZVFWFLSA-N 297.442 4.780 0 50 CJAA Cc1c(Cl)cccc1NC(=O)c1cc2ccccc2o1 133110 XASRNGNLAGBMCE-UHFFFAOYSA-N 285.730 4.647 0 50 CJAA CC(C)(C)C1CCC(C(=O)NC2CCCCCC2)CC1 371841 XYIMNFDCVIWAED-UHFFFAOYSA-N 279.468 4.678 0 50 CJAA CCCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 884878 USMPGDRVUADNJC-UHFFFAOYSA-N 296.395 4.702 0 50 CJAA Oc1cccc(Oc2ccc(Oc3cccc(O)c3)cc2)c1 2512223 CHBWEVDVYGBMEJ-UHFFFAOYSA-N 294.306 4.682 0 50 CJAA in-vitro Cc1ccc(/C=C/c2ccccc2Br)cc1 71786523 CTVWBRYWJYPDQF-ZHACJKMWSA-N 273.173 4.928 0 50 CJAA Cc1ccc(NC(=O)C23CC4C[C@H](CC[C@@H](C4)C2)C3)cc1 101380595 HBZDBGIXANRMFE-RXDZZFBJSA-N 283.415 4.540 0 50 CJAA Cc1cccc2c1[C@H](C)C[C@H]2Nc1ccc2c(c1)ncn2C 2325759425 RZBCRHPEGBTUCV-CZUORRHYSA-N 291.398 4.542 0 50 CJAA FC(F)(F)c1cccc(NC(=S)Nc2ccccc2)c1 161180 RZQGSAYGAURZMD-UHFFFAOYSA-N 296.317 4.514 0 50 CJAA Cc1ccc(C(=O)Nc2ccc(Cl)cc2C)c(Cl)c1 457879 JALRQHNEZFQZDM-UHFFFAOYSA-N 294.181 4.863 0 50 CJAA COc1cccc2c(C)cc(NCC3CCCCC3)nc12 23634765 XBJOWQSJCHNHDH-UHFFFAOYSA-N 284.403 4.544 0 50 CJAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(CN)CCC[C@@]21C 2600204 JVVXZOOGOGPDRZ-AQNXPRMDSA-N 285.475 4.779 0 50 CJAA biogenic C[C@@]12CCC[C@@H]1[C@H]1CC=C3C[C@H](O)CC[C@]3(C)[C@@H]1CC2 253596003 LYFPAZBMEUSVNA-QMROVXIMSA-N 274.448 4.700 0 50 CJAA Cc1ccc(NC(=O)c2ccc(OCC(C)C)cc2)cc1C 262206 VBPRJLREVYFOHB-UHFFFAOYSA-N 297.398 4.591 0 50 CJAA Cc1cc2c([nH]c3ccccc32)c2c1OC(C)(C)C=C2 1615142 GAEQWKVGMHUUKO-UHFFFAOYSA-N 263.340 4.814 0 50 CJAA endogenous,in-man CC(C)=CCC[C@H](C)CCC[C@]1(C)OC[C@H](C)O1 5696795 BGVNNNQAQXBIIC-HRCADAONSA-N 254.414 4.691 0 50 CJAA CC(C)c1ccccc1NC(=O)Nc1ccc(F)cc1F 6347854 TZCYHXZGXHTOAE-UHFFFAOYSA-N 290.313 4.732 0 50 CJAA C=CC(=O)Nc1ccc([C@H](C)Sc2ccccc2)cc1 1336706540 WKNDKOFBSKFSSM-ZDUSSCGKSA-N 283.396 4.664 0 50 CJAA Cc1oc(C)c(-c2ccccc2)c(=O)c1-c1ccccc1 1684934 YCMLUTKKOKKIMN-UHFFFAOYSA-N 276.335 4.591 0 50 CJAA CC(C)C[C@@H](N)C1(c2ccc(Cl)c(Cl)c2)CCC1 114743133 GTAZMMQMOXAQLH-CQSZACIVSA-N 286.246 4.789 0 50 CJAA Cc1ccc(N[C@H](c2ccccc2)c2ccncc2)cc1 236135 LYTDMFYRQQOOCY-LJQANCHMSA-N 274.367 4.592 0 50 CJAA C[C@@H]1CCC[C@H](NC(=O)Nc2cccc3ccccc23)C1 390025 FMDPBODKNSBROZ-HIFRSBDPSA-N 282.387 4.540 0 50 CJAA Clc1nc(C23CC4CC(CC(C4)C2)C3)nc2ccccc12 144653326 UQAGTKMOMVZAJT-UHFFFAOYSA-N 298.817 4.751 0 50 CJAA CCC[C@H](N[C@H](C)c1ccccc1)c1ccc2c(c1)OCO2 213675421 RJYXCZSDKCUTGD-PBHICJAKSA-N 297.398 4.607 0 50 CJAA CCC(CC)n1ncc(N[C@@H]2CCCC23CCC3)c1C 2325830027 YNESLYAMGDUCOZ-MRXNPFEDSA-N 275.440 4.687 0 50 CJAA Cc1ccc(-c2csc(Nc3cccc(O)c3)n2)c(C)c1 295949 DLDVJUUTXOEDJH-UHFFFAOYSA-N 296.395 4.876 0 50 CJAA CCN(CC)CCCCCCOc1ccc(C)cc1Cl 2898057 ZKMXGMKEMZPCOM-UHFFFAOYSA-N 297.870 4.929 0 50 CJAA CCCCNCCCCCOc1ccc2ccccc2c1 2900300 HQKBRAKZBCPORP-UHFFFAOYSA-N 285.431 4.779 0 50 CJAA CC(C)Nc1nc(/C=C/c2ccccc2)nc2ccccc12 4666674 YVSZBWWKLFVJHI-OUKQBFOZSA-N 289.382 4.621 0 50 CJAA c1ccc([C@H](CCNCc2ccsc2)c2ccco2)cc1 1506416144 IMJFHCJJTNYCJJ-KRWDZBQOSA-N 297.423 4.653 0 50 CJAA CC[C@@H](NCCc1ccccc1Cl)c1ccc(F)cc1 1653853046 BPFXKTJNGGCCGN-QGZVFWFLSA-N 291.797 4.763 0 50 CJAA CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1 627 NZLVRVYNQYGMAB-UHFFFAOYSA-N 293.435 4.679 0 50 CJAA biogenic,world CCCCn1c2ccccc2n2cc(-c3ccccc3)nc12 2466352 LDJMFYUCILIGSO-UHFFFAOYSA-N 289.382 4.756 0 50 CJAA C[C@@H]1COCc2cc3c(cc21)C(C)(C)[C@@H](C)C3(C)C 6031275 ONKNPOPIGWHAQC-NEPJUHHUSA-N 258.405 4.525 0 50 CJAA biogenic,in-vitro CC(C)(C)c1cc(Br)cc(Br)c1 49582058 SSPNOMJZVHXOII-UHFFFAOYSA-N 292.014 4.509 0 50 CJAA in-vitro CCc1ccccc1NC(=O)[C@H](C)SCc1ccccc1 379166 RKMQRZFYNUSBCQ-AWEZNQCLSA-N 299.439 4.509 0 50 CJAA Cc1cccc(C)c1NC(=O)c1cccc(C(F)(F)F)c1 385232 LOGNEVIYEXWERE-UHFFFAOYSA-N 293.288 4.575 0 50 CJAA Cc1ccc(SCCC(=O)Nc2ccc(C)c(C)c2)cc1 470552 RTAWRRCIZQWIKX-UHFFFAOYSA-N 299.439 4.733 0 50 CJAA CC[C@@H](C(=O)Nc1ccccc1SC)c1ccccc1 12807403 BSTXNLRYVFEILM-CQSZACIVSA-N 285.412 4.541 0 50 CJAA CC(C)(C)NCCCC(c1ccccc1)c1ccccc1 59880950 NSTSGBQUBLGFCK-UHFFFAOYSA-N 281.443 4.987 0 50 CJAA FC(F)(F)c1ccc(Cl)cc1OCc1ccccc1 261493820 KAEXEDOZZGBWRQ-UHFFFAOYSA-N 286.680 4.938 0 50 CJAA CC(C)c1ccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1 283279 OXLAUQYRXZOKHV-ZWKOTPCHSA-N 279.383 4.552 0 50 CJAA C[C@H](NCc1ccc(Cl)cc1Cl)c1ccccc1 357578 FICFGTKHQQCELD-NSHDSACASA-N 280.198 4.844 0 50 CJAA Cc1ccc2oc(-c3ccccc3Br)nc2c1 367691 LUZWZYIGKMQHSJ-UHFFFAOYSA-N 288.144 4.566 0 50 CJAA Cc1ccccc1NC(=O)Nc1ccc(C(C)C)cc1 392893 QUKPEPANBNJLTK-UHFFFAOYSA-N 268.360 4.762 0 50 CJAA Cc1oc(-c2ccccc2)cc1C(=O)Nc1ccccc1 114493 PRHCVSQDJQVGLR-UHFFFAOYSA-N 277.323 4.507 0 50 CJAA CCOc1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1 126221 CEFKWTIXNFCCOY-UHFFFAOYSA-N 297.398 4.635 0 50 CJAA CC(C)N(C(=O)Nc1ccccc1Cl)c1ccccc1 399195 WTJNCQMSEOGXGE-UHFFFAOYSA-N 288.778 4.787 0 50 CJAA Cc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)cc1 409654 FNIQWLAFIJBUTG-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA Cc1nc(-c2ccccc2)nc2[nH]c(-c3ccccc3)cc12 2473093 CNWDVEKSRXFTBK-UHFFFAOYSA-N 285.350 4.600 0 50 CJAA CC(C)SCCCOc1cccc2ccccc12 2880504 ZHJFDGIKIMGCOZ-UHFFFAOYSA-N 260.402 4.750 0 50 CJAA CCCCNCCCCOc1ccc(Cl)cc1Cl 2902105 KCKZDCKGBWBCOK-UHFFFAOYSA-N 290.234 4.542 0 50 CJAA CC(C)(C)NCCCCOc1ccccc1C(C)(C)C 2903496 IITCIVJAQUUTHK-UHFFFAOYSA-N 277.452 4.531 0 50 CJAA O=C(N1CCCC1)N1c2ccccc2C=Cc2ccccc21 271506 NDGTWBCNSNJJBQ-UHFFFAOYSA-N 290.366 4.524 0 50 CJAA O=C(Nc1cccc(F)c1)Nc1cc(Cl)ccc1Cl 400184 GAPKFQHTTCOYJR-UHFFFAOYSA-N 299.132 4.777 0 50 CJAA CCCCOC(=O)Nc1cc(Cl)c(Cl)cc1Cl 2171326 CMPFKOPMVPLZND-UHFFFAOYSA-N 296.581 4.995 0 50 CJAA c1ccc(-c2nc[nH]c2-c2ccc([C@@H]3CCCCO3)o2)cc1 65395667 QRHFCQMYZOGFDI-AWEZNQCLSA-N 294.354 4.578 0 50 CJAA Cc1ccc2nc(-c3cc(C)sc3C)cc(C(=O)O)c2c1 6279199 GYXOTEIZJASUHV-UHFFFAOYSA-N 297.379 4.587 0 50 CJAA C[C@H](C(=O)O)c1ccc(-c2ccccc2)c2ccccc12 11616594 FTSQZNUQZBAPET-ZDUSSCGKSA-N 276.335 4.695 0 50 CJAA in-man Cc1nnc(-c2ccccc2/C=C/C2CCCCC2)o1 426492818 NNYDFNXTRBYDBN-VAWYXSNFSA-N 268.360 4.639 0 50 CJAA CCCOc1ccc(CSc2nc3ccccc3[nH]2)cc1 1926967 NLKCZKNZIAJHCS-UHFFFAOYSA-N 298.411 4.644 0 50 CJAA CCCC[n+]1c(Cc2ccccc2)sc2ccccc21 2874902 SJTSQQUPHKGZBX-UHFFFAOYSA-N 282.432 4.580 0 50 CJAA Cc1cccc(OCCOCC[C@H]2CCC[C@@H](C)C2)c1C 3462078 CRRKXGWSKDYHLS-CRAIPNDOSA-N 290.447 4.915 0 50 CJAA Clc1ccc([C@H]2Cc3ccccc3N2)c(Cl)c1 3714996 QMXSRJUHKANFHO-CQSZACIVSA-N 264.155 4.703 0 50 CJAA in-vitro FC(F)Oc1cc(Cl)cc(Cl)c1C(F)(F)F 263623586 ITNDFZWKEFIPIF-UHFFFAOYSA-N 281.007 4.614 0 50 CJAA CCCc1ccc2[nH]c(-c3cc4ccncc4s3)nc2c1 2325839657 AJBZUHFNDZGYJH-UHFFFAOYSA-N 293.395 4.792 0 50 CJAA CCc1cccc(C)c1NC(=O)Nc1ccccc1Cl 397017 UQJPTJMWLFGGAT-UHFFFAOYSA-N 288.778 4.855 0 50 CJAA COc1ccc(CC[C@@H](C)NC2CCCCCCC2)cc1 2498400 XHURKZDJGLSJEZ-MRXNPFEDSA-N 289.463 4.719 0 50 CJAA Cc1ccc(F)c(NC(=O)Nc2cccc(Cl)c2C)c1 6725340 JWFSDADGTVUJEN-UHFFFAOYSA-N 292.741 4.740 0 50 CJAA CC(C)CC(=O)Nc1c(C(C)C)cccc1C(C)C 11990449 SVBIWEGCLARFKW-UHFFFAOYSA-N 261.409 4.918 0 50 CJAA Cc1cc(C(=O)N2CCC[C@@H](C)C2)sc1-c1ccccc1 16602631 CGWSCQKCEPACGR-CYBMUJFWSA-N 299.439 4.596 0 50 CJAA CC1=CC(C)(C)Nc2ccc(OC(=O)c3cccs3)cc21 75725 QUZPIEFRIXWLQW-UHFFFAOYSA-N 299.395 4.575 0 50 CJAA Nc1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F 150490 MJDSHTMEOISRNB-UHFFFAOYSA-N 287.668 4.733 0 50 CJAA Cc1cc(C)c(NC(=O)Nc2ccccc2Cl)cc1C 401513 YZFPSWOAVXKHDI-UHFFFAOYSA-N 288.778 4.909 0 50 CJAA COc1ccccc1CSc1nc2ccccc2s1 462425 OUSNRXFFMQNSOW-UHFFFAOYSA-N 287.409 4.597 0 50 CJAA CCC[C@H]1c2ccccc2-c2ccc(C(C)=O)cc21 1704051 JSTPGHYZPMASQS-AWEZNQCLSA-N 250.341 4.802 0 50 CJAA CC(C)(C)NCCCCOc1ccc(Cl)cc1Cl 2902919 ZPILSOCXEKQLML-UHFFFAOYSA-N 290.234 4.541 0 50 CJAA CCc1nc(-c2ccccc2)nc(-c2ccccc2)c1C 4990287 JAFSTAJESWRDRB-UHFFFAOYSA-N 274.367 4.681 0 50 CJAA Fc1cccc(COc2cnccc2-c2ccccc2)c1F 225500827 HSTINLYIKQZIQL-UHFFFAOYSA-N 297.304 4.606 0 50 CJAA CCc1cccc(NC(=O)CCC2CCCCC2)c1 375541 UVZQBWGUKDIYOV-UHFFFAOYSA-N 259.393 4.548 0 50 CJAA Cc1ccc(NC(=O)[C@H](C)SCc2ccccc2)cc1C 379562 CRQLUSUUBPLOPR-HNNXBMFYSA-N 299.439 4.564 0 50 CJAA Cc1cccc(Cl)c1NC(=O)Nc1cccc(Cl)c1 398109 WKYLVUXXCRADCS-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA c1ccc2nc(Sc3nc4ccccc4s3)ccc2c1 400029 KJQOUOSLEOQLHV-UHFFFAOYSA-N 294.404 4.996 0 50 CJAA C1=C(C2=C[C@@H]3CC[C@@H]4CC[C@@H]2[C@@H]34)[C@@H]2CC[C@@H]3CC[C@H]1[C@H]32 222056532 CHNDIBFBKLOVKW-WHHPSKPUSA-N 266.428 4.971 0 50 CJAA CC(C)(C)c1cc(Br)c(O)c(C(C)(C)C)c1 152769 DIWZVAHZEOFSLS-UHFFFAOYSA-N 285.225 4.750 0 50 CJAA in-vitro CC1(C(=O)Nc2cccc3ccccc23)CCCCC1 232047 WWNVZUXZWCQEJU-UHFFFAOYSA-N 267.372 4.749 0 50 CJAA CCOc1ccccc1C(=O)Nc1ccc([C@H](C)CC)cc1 438363 URMHKDZLZXIPJK-CQSZACIVSA-N 297.398 4.851 0 50 CJAA C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1 1283 NFDFQCUYFHCNBW-SCGPFSFSSA-N 266.340 4.605 0 50 CJAA world Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)c(C)c1 126201 OMAJRZRBCPSMGE-UHFFFAOYSA-N 281.399 4.853 0 50 CJAA O=C1CCC/C=C/CCC[C@H]1Sc1ccccc1 347933 ZKBWYACTIRITFF-XGBNDESESA-N 260.402 4.627 0 50 CJAA Clc1nc(-c2ccccc2)oc1-c1ccccc1 365141 FVMCUFNNIHZLNR-UHFFFAOYSA-N 255.704 4.662 0 50 CJAA Cc1ccc(NC(=O)Nc2c(C)cc(C)cc2C)cc1 371301 IDRPNADSECMMDW-UHFFFAOYSA-N 268.360 4.564 0 50 CJAA CC(C)(C)CC(=O)Nc1ccc(Oc2ccccc2)cc1 382446 SYPBMRJUHRXCRW-UHFFFAOYSA-N 283.371 4.854 0 50 CJAA CCCCNCCCCCOc1ccc(C(C)(C)C)cc1 2899650 ZIYHQDFZFILDMV-UHFFFAOYSA-N 291.479 4.923 0 50 CJAA Clc1cc(Cl)c(O[C@H]2CCCCO2)cc1Cl 44124611 SGFGNVUSJGALDH-NSHDSACASA-N 281.566 4.552 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](F)CC[C@@]43C)[C@@H]1CCC2=O 257346301 XSBKZRQOPNVGLF-PDGLURSASA-N 292.438 4.936 0 50 CJAA Cc1cc(C)c(NC(=O)c2ccc(Cl)cc2)c(Cl)c1 145240 WFLGTODAGXPEFL-UHFFFAOYSA-N 294.181 4.863 0 50 CJAA C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3CCC(=O)C[C@@]3(C)[C@@H]1CC2 25544725 ROVSAVJEBQAVFO-UOBLNPGPSA-N 274.448 4.988 0 50 CJAA Fc1c(Cl)ccc2c(Cl)cc(C(F)(F)F)nc12 36912760 IIUHKGPQNHZIJS-UHFFFAOYSA-N 284.039 4.700 0 50 CJAA in-vitro CC(C)Oc1ccc(C(C)(C)C)cc1Br 85479170 ZXANYEOPZSHZLJ-UHFFFAOYSA-N 271.198 4.534 0 50 CJAA in-vitro Cc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@@H](c1cccc(Cl)c1)N2 222348550 QGNXKIRWSQZUJN-BMGDILEWSA-N 299.801 4.893 0 50 CJAA S=C(Nc1cccc(Cl)c1)Nc1cccc(Cl)c1 97509 DDMUCNBBNKTNCX-UHFFFAOYSA-N 297.210 4.802 0 50 CJAA Cc1ccc2occ(CC(=O)Nc3ccc(Cl)cc3)c2c1 2873664 NMIOIYUZNWIJBV-UHFFFAOYSA-N 299.757 4.576 0 50 CJAA Nc1ccc(Oc2ccc3ccccc3c2)c(Cl)c1 3159160 PHDLWURXDMFZON-UHFFFAOYSA-N 269.731 4.868 0 50 CJAA FC(F)Oc1ccc(Cl)c(Cl)c1C(F)F 263625096 WSDLHKRSTMSNGQ-UHFFFAOYSA-N 263.017 4.532 0 50 CJAA CCC[C@H](O)c1ccc(-c2cc(F)cc3cccnc23)cc1 1506424145 HKQMZZWFXLYBTB-SFHVURJKSA-N 295.357 4.874 0 50 CJAA Cc1cc(C)cc(NC(=O)Nc2cccc(Cl)c2)c1 149939 DMAHKSZZJJTIQZ-UHFFFAOYSA-N 274.751 4.601 0 50 CJAA O=C1C[C@H](c2ccc(F)cc2)Nc2ccc3ccccc3c21 276266 ARBZJJDSSSWMMV-QGZVFWFLSA-N 291.325 4.719 0 50 CJAA Cc1ccc(NC(=O)Cc2coc3ccc(C)cc23)c(C)c1 1062069 PAZLYPNWPLEHNB-UHFFFAOYSA-N 293.366 4.539 0 50 CJAA Cc1ccc(NC(=O)N2CCC[C@@H]2c2ccccc2C)cc1 36620394 CDQHIYDSMSSAFR-GOSISDBHSA-N 294.398 4.672 0 50 CJAA CC1(C)C(Cl)(Cl)C12[C@H]1CC[C@H]2c2ccccc21 101049722 ATSCGHFTUOXYIV-RYUDHWBXSA-N 267.199 4.861 0 50 CJAA CCC(=O)c1cc(C(C)(C)CC(C)(C)C)ccc1O 110161497 LHXGRIVQXHMGLD-UHFFFAOYSA-N 262.393 4.699 0 50 CJAA CSc1ccc(Oc2ccc(N)c(C(F)(F)F)c2)cc1 110979754 KLFFVMGVBYENAH-UHFFFAOYSA-N 299.317 4.802 0 50 CJAA c1ccc(-c2cc(N3CCCCC3)nc3ccccc23)cc1 1011202 MVUZOHGJNSSQHW-UHFFFAOYSA-N 288.394 4.892 0 50 CJAA Cc1cccc(-c2noc(-c3ccc(C)cc3Cl)n2)c1 2493237 JIHLWOXGQPCWJL-UHFFFAOYSA-N 284.746 4.674 0 50 CJAA CC[C@@H](C)c1ccc(NC(=O)/C=C/c2ccccc2)cc1 5476310 RLLQJNGGICVGFA-AAWPKVBNSA-N 279.383 4.852 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)N2CCCC[C@@H]2C)cc1 6725575 ZQGZNYYRVGGBKL-KBPBESRZSA-N 274.408 4.606 0 50 CJAA CCc1cccc(C)c1NC(=O)CCSc1ccccc1 14428075 SIYORKPQWNRSHX-UHFFFAOYSA-N 299.439 4.678 0 50 CJAA O=C(CCNc1cccc(Cl)c1)c1cc2ccccc2o1 16648908 OKVXXTFDUIIMAT-UHFFFAOYSA-N 299.757 4.771 0 50 CJAA O=C(c1ccc(-c2cccc3cccnc23)cc1F)C1CC1 96152829 NYTFMCGTTSJGOS-UHFFFAOYSA-N 291.325 4.634 0 50 CJAA c1ccc(-c2ccc(-c3cn4ccsc4n3)cc2)cc1 186531 PQPJVAGOLCIPGT-UHFFFAOYSA-N 276.364 4.730 0 50 CJAA COc1ccc(Nc2cc(C)c3cc(C)ccc3n2)cc1 446376 SIXNREBDCINMSQ-UHFFFAOYSA-N 278.355 4.604 0 50 CJAA c1ccc(CN(Cc2ccccc2)c2ccccc2)cc1 1042121 ISGXOWLMGOPVPB-UHFFFAOYSA-N 273.379 4.893 0 50 CJAA O=C(Nc1ccc(Cl)cc1)Nc1ccccc1Cl 284725 KASPPLQOOHZAID-UHFFFAOYSA-N 281.142 4.637 0 50 CJAA CC[C@H](C)c1ccccc1OCCn1cnc2ccccc21 527758 IIXBPMVWZOIPKN-HNNXBMFYSA-N 294.398 4.629 0 50 CJAA CC[C@@H](C)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2)cc1 2959689 MFJXTDPBAILXBH-HUUCEWRRSA-N 297.398 4.606 0 50 CJAA C[C@]12CC[C@H](O)[C@@H]1[C@@H]1CC[C@H]3CCCC[C@]3(C)[C@H]1CC2 257356951 LFYXIRUBYZVZTH-DLEIETQISA-N 276.464 4.780 0 50 CJAA CCc1csc(Oc2cc(C(C)C)ccc2C)n1 1559051269 SBQNWLQBASHVAW-UHFFFAOYSA-N 261.390 4.930 0 50 CJAA O=C(CCC1CCCCC1)Nc1cccc(Cl)c1 311876 IQILQNQUJYAJGM-UHFFFAOYSA-N 265.784 4.639 0 50 CJAA Cc1cc(O)ccc1Nc1nc(-c2ccccc2)cs1 2861193 KIXNYERISNCRHC-UHFFFAOYSA-N 282.368 4.568 0 50 CJAA CCCc1ccc(C(=O)c2ccc(Cl)cc2)cc1 4253729 MCLQRYGTVPTHDY-UHFFFAOYSA-N 258.748 4.524 0 50 CJAA Clc1cc2ccc1CCc1ccc(cc1Cl)CC2 68738085 KAWOYOQFRXSZQI-UHFFFAOYSA-N 277.194 4.877 0 50 CJAA O=C(/C=C/c1ccccc1)Nc1cccc(Cl)c1Cl 242475 JULOTFDDYVPWON-MDZDMXLPSA-N 292.165 4.645 0 50 CJAA Cc1cc(C)cc(NC(=O)c2ccc3ccccc3c2)c1 455371 RTJRUNGCFSYFAX-UHFFFAOYSA-N 275.351 4.709 0 50 CJAA Cc1ccccc1[C@H]1CC(=O)Nc2ccc3ccccc3c21 1067420 NMMNENYLSKJXKO-QGZVFWFLSA-N 287.362 4.622 0 50 CJAA Cc1cccc(OCCCCSC(C)C)c1C 2848613 SEGZNCSTGYAQCK-UHFFFAOYSA-N 252.423 4.604 0 50 CJAA Cc1nnc(-c2ccccc2-c2ccc(F)cc2Cl)o1 67884604 DDDLOXILQNQQNL-UHFFFAOYSA-N 288.709 4.505 0 50 CJAA CC(C)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 128494 OHAHZLOBTHYVNB-UHFFFAOYSA-N 273.763 4.716 0 50 CJAA Cc1ccc(C(C)(C)C[C@H](C)NCc2cccc(F)c2)o1 5031691 DJRMOZVLWKMENV-ZDUSSCGKSA-N 289.394 4.573 0 50 CJAA Cc1cc(C)cc(C(c2cc(C)cc(C)c2)[C@H]2CCCN2)c1 43763907 PHKHWUVAUXBNPC-HXUWFJFHSA-N 293.454 4.804 0 50 CJAA CC(=O)c1sc(Nc2cccc3ccccc23)nc1C 51691 PACSOPQXLZTVMD-UHFFFAOYSA-N 282.368 4.551 0 50 CJAA Cc1ccc(C(=O)Nc2c(C)cccc2C(C)C)cc1C 98168 CLWCLMHULDYDTO-UHFFFAOYSA-N 281.399 4.988 0 50 CJAA O=C(/C=C/c1ccccc1)Oc1ccc(Cl)cc1Cl 146686 VBJDLYUKVYYXDL-RMKNXTFCSA-N 293.149 4.612 0 50 CJAA CCCCc1cc(=O)oc2c(C)c3oc(C)c(C)c3cc12 2119223 WVCZKSMYDUWBSV-UHFFFAOYSA-N 284.355 4.807 0 50 CJAA biogenic Cc1c(C(=O)c2ccc(Cl)cc2)oc2ccccc12 4323697 UVBAHYOEAQYSPX-UHFFFAOYSA-N 270.715 4.626 0 50 CJAA Cc1csc(C2(N3CCCCC3)CCCCC2)c1 96026676 XIRFVBKHBMXPGX-UHFFFAOYSA-N 263.450 4.702 0 50 CJAA CC(C)n1cc(C=O)c2c(-c3ccc(F)cc3)cccc21 114361003 WOHGKDZHTGLKNV-UHFFFAOYSA-N 281.330 4.841 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C=CCC[C@]43C)[C@H]1CC[C@@H]2O 257359138 YPWLKPQPRGJOML-DHSBUKHISA-N 274.448 4.556 0 50 CJAA C[C@H](Nc1ccc2ccoc2c1)c1ccccc1F 443080320 QWAVCULWUSLZLV-NSHDSACASA-N 255.292 4.745 0 50 CJAA CCc1ccc(NC(=O)c2ccc3ccccc3c2)cc1 455316 MNCTXLJEDZOISC-UHFFFAOYSA-N 275.351 4.655 0 50 CJAA FC(F)Oc1cc(Cl)c(Cl)cc1C(F)(F)F 263623731 KFLBUZPKKRBZCT-UHFFFAOYSA-N 281.007 4.614 0 50 CJAA O=C(Nc1ccc(Cl)cc1)NC1CCCCCCC1 409628 HWRSFSRFBWZTAC-UHFFFAOYSA-N 280.799 4.574 0 50 CJAA CC[C@H]1CCCCN1C(=O)Nc1ccc(C(C)C)cc1 409639 PLHMFZHIYKZDAD-INIZCTEOSA-N 274.408 4.606 0 50 CJAA Clc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 1227465 PFUGFBVKYUAACM-UHFFFAOYSA-N 299.845 4.795 0 50 CJAA Brc1ccc2[nH]c(-c3ccccc3)cc2c1 367015 XGOWHPSXPPZWAH-UHFFFAOYSA-N 272.145 4.597 0 50 CJAA in-vitro CSc1ccc(OC(=O)Nc2cc(C)ccc2C)cc1 400240 KWTFYAPOLXRZBF-UHFFFAOYSA-N 287.384 4.636 0 50 CJAA Cc1ccc(-c2csc(Nc3cccc(O)c3)n2)cc1 472689 OYPYNVJRMFATKJ-UHFFFAOYSA-N 282.368 4.568 0 50 CJAA CCCCOc1cccc(C(=O)Nc2cc(C)cc(C)c2)c1 2986022 INKPNBJLCMRJSS-UHFFFAOYSA-N 297.398 4.735 0 50 CJAA Clc1ccc(OCc2ccccc2)cc1Cl 60182029 ZJIDWIBPQJCMGM-UHFFFAOYSA-N 253.128 4.572 0 50 CJAA C[C@@]12CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 101125786 TTYWRTKFJILMKA-KCGIUVKQSA-N 260.421 4.598 0 50 CJAA Cc1ccccc1NC(=O)Nc1cccc(C(F)(F)F)c1 1574394 PUQBXRKJAINERF-UHFFFAOYSA-N 294.276 4.658 0 50 CJAA Cc1ccc(Cl)cc1NC(=O)c1oc2ccccc2c1C 6328399 KYBVGQWSXGKDMX-UHFFFAOYSA-N 299.757 4.955 0 50 CJAA Cc1ccc(NC(=O)C23CCC4C[C@@H](C[C@@H](C4)C2)C3)cc1 16667975 ORRZCJLEXNNTQO-VVVNUSAQSA-N 283.415 4.540 0 50 CJAA CSCO[C@H]1C[C@@H](CC=C(C)C)C(=O)c2ccccc21 96023839 DSZNGOTWXBHXNT-CJNGLKHVSA-N 290.428 4.624 0 50 CJAA biogenic COc1ccc(OC)c2c1[C@H]1C(=C(C)C)[C@H]2c2ccccc21 101037495 NNGOUFRUGUIXAG-QZTJIDSGSA-N 292.378 4.631 0 50 CJAA Clc1ccc(-c2nc3ccccc3o2)cc1Cl 367754 DSLOEULHWIEJEX-UHFFFAOYSA-N 264.111 4.802 0 50 CJAA c1ccc(C23[C@H]4CC[C@H]2[C@H]2CC[C@H]4C23c2ccccc2)cc1 104928548 KTOWSWYNZBSDNI-ZQFQKNMJSA-N 286.418 4.942 0 50 CJAA C=C1C=C[C@@]2(C)C(=C1)CC[C@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12 252694593 MYVNEGIKJOXOIB-QKMNUUQDSA-N 282.427 4.851 0 50 CJAA CCc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 75753 BOCWINHQTJILIU-UHFFFAOYSA-N 294.181 4.808 0 50 CJAA COc1ccc(/C=C/c2cccnc2)cc1C(C)(C)C 155503 MTBXYYJUHGSWRF-BQYQJAHWSA-N 267.372 4.558 0 50 CJAA FC(F)(F)c1ccc(-c2c[nH]c3ccccc23)cc1 231428375 KVVPGXRKXOJEFP-UHFFFAOYSA-N 261.246 4.854 0 50 CJAA Clc1ccc2nc(Cl)nc(-c3ccccc3)c2c1 1886482 CRVSRCOECJCBAJ-UHFFFAOYSA-N 275.138 4.604 0 50 CJAA CC(C)(COCc1ccccc1)Nc1ccccc1Cl 526058851 USYBQXSQASJRQH-UHFFFAOYSA-N 289.806 4.747 0 50 CJAA Cc1cccc(Cl)c1NC(=O)c1ccc(Cl)cc1 397961 XNIABZLCPFFSRW-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA Cc1cccc(OCCOCC[C@H]2CCC[C@H](C)C2)c1C 3462084 CRRKXGWSKDYHLS-MAUKXSAKSA-N 290.447 4.915 0 50 CJAA CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 5649505 ZROLHBHDLIHEMS-HUUCEWRRSA-N 286.415 4.956 0 50 CJAA biogenic,investigational Cc1nc(-c2ccccc2)oc1COc1ccccc1Cl 1656045904 MTLJMLBRIPPLSY-UHFFFAOYSA-N 299.757 4.882 0 50 CJAA Cc1cc(C)n2nc(-c3ccc(-c4ccccc4)cc3)cc2n1 334372 DOFNTXWGMKFJKP-UHFFFAOYSA-N 299.377 4.680 0 50 CJAA Cc1ccc([S@@](=O)/C(F)=C/c2ccccc2Cl)cc1 335231 KOMISOVCQVDYIA-XATQLNLPSA-N 294.778 4.724 0 50 CJAA Cc1ccc(-c2cc(C(=O)O)c3cccc(C)c3n2)c(C)c1 374797 OIPCYAQMBPYCFB-UHFFFAOYSA-N 291.350 4.525 0 50 CJAA CC(C)SCCCCCOc1ccccc1F 3106102 JOQCTCZFCXJEFH-UHFFFAOYSA-N 256.386 4.516 0 50 CJAA Cc1ccccc1-c1noc(C23CC4CC(CC(C4)C2)C3)n1 4723537 VAPLXMRECUCAKK-UHFFFAOYSA-N 294.398 4.513 0 50 CJAA CCCCC[C@@H](C)NC(=O)c1cccc2ccccc12 5503036 XNYLTAZNHLYROQ-CQSZACIVSA-N 269.388 4.538 0 50 CJAA Cc1cc(N2C[C@@H](C)C[C@@H](C)C2)nc2cc(Cl)ccc12 16667818 FGMXYMYOSVYBPL-TXEJJXNPSA-N 288.822 4.679 0 50 CJAA Oc1ccc(N(c2ccccc2)c2ccccc2)cc1 113634215 SZNBBGIZLQDSGC-UHFFFAOYSA-N 261.324 4.862 0 50 CJAA Clc1ccc(N[C@@H]2CC[C@H]3CCCC[C@@H]3C2)cn1 149498462 NMMKHSFDNACUCO-JHJVBQTASA-N 264.800 4.506 0 50 CJAA Cc1ccc([C@@H]2CCCN2C(=O)C2=CCCCCC2)s1 153996783 PYBNUSSAZDQEES-HNNXBMFYSA-N 289.444 4.611 0 50 CJAA Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC1CCCCC1 206979 UEUQYLXESARPGR-SFHVURJKSA-N 282.431 4.776 0 50 CJAA Fc1ccc(Cc2cnc(Nc3ccccc3)s2)cc1 2671128 LTYRPKBXQYQJCN-UHFFFAOYSA-N 284.359 4.617 0 50 CJAA CC1CCN(CCCCOc2ccccc2C(C)C)CC1 2952943 AJNMOXOXCMQVBM-UHFFFAOYSA-N 289.463 4.701 0 50 CJAA CCCOc1ccc(C(=O)Nc2c(C)cccc2CC)cc1 2996844 YZBCTAZZHJPLAB-UHFFFAOYSA-N 297.398 4.599 0 50 CJAA Cc1ccc(-c2ccccc2NC(=O)c2ccccc2)o1 5091172 NFQAWDYVOUPMSK-UHFFFAOYSA-N 277.323 4.507 0 50 CJAA Cc1ccc(NC(=O)N2CCC[C@@H]2c2ccccc2F)cc1 36620443 HUHLIPRKASIMDY-QGZVFWFLSA-N 298.361 4.503 0 50 CJAA CCCCCc1ccc(C(=O)N(C(C)C)C(C)C)cc1 258833861 MUUJGDLSJVRRSI-UHFFFAOYSA-N 275.436 4.678 0 50 CJAA Cc1cccc(Cl)c1NC(=O)O[C@@H]1CCC[C@H](C)C1 400377 COKPCXBTSAHDCD-CMPLNLGQSA-N 281.783 4.776 0 50 CJAA Cc1ccc(OC(=O)CCc2ccccc2)c(C(C)(C)C)c1 1239015 LAKNSWIWCOVFPC-UHFFFAOYSA-N 296.410 4.831 0 50 CJAA CCC[C@H](C)NC(=O)CC(c1ccccc1)c1ccccc1 2951549 NCRMWFRLPUVMHR-INIZCTEOSA-N 295.426 4.513 0 50 CJAA CC[C@@H](NC(=S)Nc1ccc(C)cc1)c1ccc(C)cc1 6940565 NGSMPOBTZYHNHG-QGZVFWFLSA-N 298.455 4.741 0 50 CJAA C(=C1\CC2c3ccccc3C1c1ccccc12)\N1CCCC1 206577225 FPXUQAYVCTZTIK-CCEZHUSRSA-N 287.406 4.647 0 50 CJAA CC(C)(C)OC(=O)Oc1cc(Cl)c(Cl)cc1Cl 39432 LJFPGBIHDPZHIN-UHFFFAOYSA-N 297.565 4.961 0 50 CJAA in-vitro CC[C@@H](C)c1ccc(NC(=O)c2cccc(F)c2)cc1 319183 ONBKTRDFIRCSGF-GFCCVEGCSA-N 271.335 4.592 0 50 CJAA CCc1ccc(NC(=O)c2oc3ccccc3c2C)cc1 459000 UOOBXWBVNFDRFZ-UHFFFAOYSA-N 279.339 4.556 0 50 CJAA c1ccc(N2N=C(c3cccs3)C[C@H]2c2ccco2)cc1 4712879 SJNRXAAMSXEFGV-HNNXBMFYSA-N 294.379 4.697 0 50 CJAA CC[C@H](C)N(C(=O)Nc1cccc(Cl)c1)[C@@H](C)CC 6699941 REKVKNVVMCDMRK-RYUDHWBXSA-N 282.815 4.771 0 50 CJAA O=C1CCCCC=CCCCCCCCCCO1 253673363 HMWPDRYGIBLSHB-UHFFFAOYSA-N 252.398 4.781 0 50 CJAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](F)CC[C@]43C)[C@@H]1CCC2=O 257346299 XSBKZRQOPNVGLF-BSFKJFSNSA-N 292.438 4.936 0 50 CJAA FC(F)Oc1c(Cl)cc(Cl)cc1C(F)(F)F 263623635 JFKWGEJOGFWNRM-UHFFFAOYSA-N 281.007 4.614 0 50 CJAA CN(C(=O)c1ccc(-c2ccccc2)cc1)C1CCCCC1 1003935 PMSTUHXQPKZTSE-UHFFFAOYSA-N 293.410 4.758 0 50 CJAA CCN(CC)CCCCCOc1ccccc1C(C)(C)C 2880502 KWKAJNDAVYUMQR-UHFFFAOYSA-N 291.479 4.875 0 50 CJAA C[C@H](NCc1ccc(-c2ccccc2)o1)c1ccccc1 6697129 DCURWSHWHSDCQS-HNNXBMFYSA-N 277.367 4.797 0 50 CJAA c1ccc(C(SCCN2CCCC2)c2ccccc2)cc1 96026416 KCUCUXUIGULKNG-UHFFFAOYSA-N 297.467 4.605 0 50 CJAA Cc1ccccc1C1(O)[C@@H]2CCCC[C@@H]2[C@H]2CCCC[C@H]21 248088237 LTGIRQYQEAEJJF-PSBWJHGTSA-N 284.443 4.809 0 50 CJAA c1ccc(-c2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 138892 SAQHCMSUQDTMSF-UHFFFAOYSA-N 270.335 4.897 0 50 CJAA Oc1ccc2occ(-c3ccc(Br)cc3)c2c1 216627433 VHUZYPXARIFVSE-UHFFFAOYSA-N 289.128 4.568 0 50 CJAA O=C(Nc1ccccc1)/C(=C/c1ccccc1)c1ccccc1 1174557 LRWGRVABKCHCSI-CAPFRKAQSA-N 299.373 4.866 0 50 CJAA COc1ccccc1/C=C/CNc1cccc(SC)c1 2498852 LTUFWHXAEYZBIY-SOFGYWHQSA-N 285.412 4.542 0 50 CJAA CCCCc1ccccc1NC(=O)Nc1ccccc1C 6731090 DBUCUMCOFGWUJC-UHFFFAOYSA-N 282.387 4.982 0 50 CJAA Cc1ccccc1C1(N2CCCCC2)CCCCC1 32250046 BTVRTYILYFQDEB-UHFFFAOYSA-N 257.421 4.640 0 50 CJAA CC(C)CSCCOc1cnccc1-c1ccccc1 225500970 ZIGBMBZUMFFAEX-UHFFFAOYSA-N 287.428 4.517 0 50 CJAA O=C(Nc1ccc(Nc2ccccc2)cc1)C1CCCCC1 443405 OEEWUBQMGMBXCC-UHFFFAOYSA-N 294.398 4.949 0 50 CJAA Clc1ccc(-c2cc3ncnc(Cl)c3s2)cc1 2513574 STTIYJIDEDCZOI-UHFFFAOYSA-N 281.167 4.665 0 50 CJAA c1ccc(-c2ccccc2OCCCN2CCCCC2)cc1 3460733 WBHITXUPZPJNFQ-UHFFFAOYSA-N 295.426 4.608 0 50 CJAA Cc1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)o1 3658928 ULQYDAVXCMIHTO-UHFFFAOYSA-N 291.306 4.740 0 50 CJAA CC(C)=CCC/C(C)=C/CC(C)(C)[C@@H]1OC[C@@H](C)O1 4611586 GFPWXNLKDDVGJQ-YYOKVSEPSA-N 266.425 4.857 0 50 CJAA COc1ccc2nc(Cl)c(-c3ccccc3)cc2c1 14944889 GGBHOBDCDNXFFD-UHFFFAOYSA-N 269.731 4.564 0 50 CJAA Brc1ccc2[nH]c3c(c2c1)CCc1ccccc1-3 149260693 UWWYTLWTJHCRJR-UHFFFAOYSA-N 298.183 4.696 0 50 CJAA FC(F)Oc1cc(Cl)c(Cl)c(C(F)(F)F)c1 263622694 AALNBDOBYGBGAW-UHFFFAOYSA-N 281.007 4.614 0 50 CJAA FC(F)Oc1cc(C(F)(F)F)c(Cl)cc1Cl 263625112 WWAVVJXGVSNTAF-UHFFFAOYSA-N 281.007 4.614 0 50 CJAA Cc1cc(C)c(NC(=O)Nc2ccc(Cl)cc2)c(C)c1 65692 WRFRAUNPYADLCX-UHFFFAOYSA-N 288.778 4.909 0 50 CJAA C[C@@H]1CC(C)(C)Nc2ccc(OC(=O)c3ccccc3)cc21 190942 HNSGJTOGBSRVGW-CYBMUJFWSA-N 295.382 4.604 0 50 CJAA c1ccc(-c2cc(-c3ccncc3)n(-c3ccccc3)n2)cc1 392532 DRWKUZUAJDESPQ-UHFFFAOYSA-N 297.361 4.601 0 50 CJAA Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)c1ccccc1 474306 PFTGKMDGXHFCNY-HNNXBMFYSA-N 281.399 4.861 0 50 CJAA Cc1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1 1504341 FHXOSEAUHPYUAO-UHFFFAOYSA-N 272.347 4.893 0 50 CJAA CCCC(=O)Nc1ccc2c(c1)c1ccccc1n2CC 2051808 RRKLVHDIPAPSOL-UHFFFAOYSA-N 280.371 4.553 0 50 CJAA CC[C@H](NC(=O)/C=C/c1ccc(Cl)cc1)c1ccccc1 2761438 GEZZTGAKOGSMQV-RTGRKSDTSA-N 299.801 4.621 0 50 CJAA Cc1cc(Nc2ccc(C)c(C)c2)c2ccccc2n1 5798914 JGGFZOVNLBJFTE-UHFFFAOYSA-N 262.356 4.904 0 50 CJAA CCCc1cc(C(=O)Nc2cccc3c2CCCC3)cs1 6636475 DNPVJDAZORRWEQ-UHFFFAOYSA-N 299.439 4.832 0 50 CJAA COc1ccc(-c2nc3ccccc3n2CCC(C)C)cc1 452473 MQHVSZLKHDSULT-UHFFFAOYSA-N 294.398 4.758 0 50 CJAA CC1CCN(CCCCOc2ccc(C(C)C)cc2)CC1 5101327 ATFRKFAMOZAHSG-UHFFFAOYSA-N 289.463 4.701 0 50 CJAA CCCOc1cccc(C(=O)Nc2ccccc2C(C)C)c1 9695581 MSVSSZSQBGBFTQ-UHFFFAOYSA-N 297.398 4.851 0 50 CJAA CCN(CC)C(=O)N1c2ccccc2C=Cc2ccccc21 243685 TXPHORZRPXNFCG-UHFFFAOYSA-N 292.382 4.770 0 50 CJAA biogenic CC[C@@H](C)c1ccc2oc(-c3ccc(N)cc3)nc2c1 277377 HMWNYDODKXTURV-LLVKDONJSA-N 266.344 4.591 0 50 CJAA Clc1ccc(NCc2ccccc2)cc1Cl 576194 PYRNSWQKFKLMLR-UHFFFAOYSA-N 252.144 4.606 0 50 CJAA O=C(Cc1ccccc1)Nc1ccccc1-c1ccccc1 1230525 NNPCRTYFFGUZBK-UHFFFAOYSA-N 287.362 4.535 0 50 CJAA CCCCC1CCC(C2CCC(C(=O)O)CC2)CC1 2022828 XYKCCZSKCZRZST-UHFFFAOYSA-N 266.425 4.874 0 50 CJAA CC(C)(C)NCCCOc1ccc(Cl)cc1C(C)(C)C 3002198 OEBXAJZBCCQUJV-UHFFFAOYSA-N 297.870 4.795 0 50 CJAA CC(C)(C)C(=O)CC(CC(=O)C(C)(C)C)c1ccccc1 3132191 OUFAKYJGILQUSX-UHFFFAOYSA-N 288.431 4.781 0 50 CJAA Cc1ccc(Nc2cc(C)nc3c(C)cccc23)cc1 112308 LMBGOBJQESYQAC-UHFFFAOYSA-N 262.356 4.904 0 50 CJAA Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)c(Cl)c1 409627 LFMIHPXCLSTZHO-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA CCCC(=O)Nc1cccc(-c2nc3ccc(C)cc3o2)c1 884881 PEQUJAIDAXONKU-UHFFFAOYSA-N 294.354 4.542 0 50 CJAA Cc1cc(C)c(-n2cc[n+](C3CCCCCC3)c2)c(C)c1 218405254 XBIUIFZQAMPLFZ-UHFFFAOYSA-N 283.439 4.585 0 50 CJAA C[C@]12CC=C3[C@H](CC[C@H]4CCCC[C@@]34C)[C@@H]1CCC2=O 257355657 BXDDGUSWNVTNEH-HIGHGGLBSA-N 272.432 4.908 0 50 CJAA Cc1ccc(-c2cc3nc(C)c(C)c(C(C)(C)C)n3n2)cc1 87224 WEKMDAYQHPZWQA-UHFFFAOYSA-N 293.414 4.619 0 50 CJAA COc1ccc([C@]2(C)CC(C)(C)Nc3ccccc32)cc1 293601 IIPMLJBBBLAPFA-IBGZPJMESA-N 281.399 4.595 0 50 CJAA CCc1ccccc1NC(=O)c1cccc(Cl)c1Cl 309407 ZKXFHIPYBLCRFL-UHFFFAOYSA-N 294.181 4.808 0 50 CJAA O=C(CC1CCCCC1)Nc1cccc2ccccc12 858483 DOVODMYHDYACRP-UHFFFAOYSA-N 267.372 4.749 0 50 CJAA CCCCSCC(=O)Nc1ccc(CCCC)cc1 1910771 VKRBFLRYJWNNRB-UHFFFAOYSA-N 279.449 4.501 0 50 CJAA CSc1ccccc1NC(=O)Nc1cccc(Cl)c1 2874419 XTMPLDQFXNKWOL-UHFFFAOYSA-N 292.791 4.706 0 50 CJAA Cc1cccc(C(C)C)c1NC(=O)c1coc(C2CCC2)n1 193790287 KCEQNTHUPOFAHF-UHFFFAOYSA-N 298.386 4.626 0 50 CJAA O=P(O)(/C=C/c1ccccc1)/C=C/c1ccccc1 235106 PTLUUQJIFBPHEY-PHEQNACWSA-N 270.268 4.599 0 50 CJAA CC(C)C[C@H](C)NC(=O)Nc1c(Cl)cccc1Cl 397977 DOFNKVQUHGCKQI-VIFPVBQESA-N 289.206 4.550 0 50 CJAA CC(C)(C)Sc1ccnc2cc(Cl)ccc12 399155 XPMKNZGXTLRNNI-UHFFFAOYSA-N 251.782 4.779 0 50 CJAA CCc1ccc(NC(=O)[C@H](C)Sc2ccc(C)cc2)cc1 469681 FTMNAFIFVGZVMW-AWEZNQCLSA-N 299.439 4.677 0 50 CJAA CC[C@@H](C(=O)Nc1cccc2c1CCCC2)c1ccccc1 1160439 RFHNPXPDCBBBPR-QGZVFWFLSA-N 293.410 4.698 0 50 CJAA CCC(=O)Nc1cc(-c2nc3ccccc3s2)ccc1C 1204114 JAYOFVBUNKDBLE-UHFFFAOYSA-N 296.395 4.620 0 50 CJAA O=C1[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1c1ccccc1 1593594 IUQCUELHHDRDJI-VQTJNVASSA-N 299.373 4.558 0 50 CJAA biogenic FC(F)(F)c1ccc2cc(Br)ccc2c1 96024738 QAPILDOVQQYRIG-UHFFFAOYSA-N 275.067 4.621 0 50 CJAA Cc1ccc(C(C)C)c(OCc2nc3ccccc3n2C)c1 118424 PKTAVIMOGJYMRG-UHFFFAOYSA-N 294.398 4.584 0 50 CJAA Brc1ccc(Nc2ccc3ccccc3n2)cc1 324389 LPIVLGOHRPHVOO-UHFFFAOYSA-N 299.171 4.741 0 50 CJAA CC[C@@H](C)Cn1c(CC(C)(C)C)nc2ccccc21 617628 PLFDIWFXIYRUQW-CYBMUJFWSA-N 258.409 4.671 0 50 CJAA O=C(Nc1ccccc1F)Nc1ccc(Cl)cc1Cl 398553 ULMLKOKCPHBCGW-UHFFFAOYSA-N 299.132 4.777 0 50 CJAA Cc1cc(C(=O)N2CCCC[C@@H]2C)sc1-c1ccccc1 16602851 URBATHNAUKESAZ-AWEZNQCLSA-N 299.439 4.738 0 50 CJAA O=C1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1 101234626 IUJMYVYPSSBPCX-UHFFFAOYSA-N 292.369 4.998 0 50 CJAA CC[C@@H]1Nc2ccccc2[C@H](Nc2ccccc2)[C@H]1C 169649035 OZEMBMIHOJYMLU-QANKJYHBSA-N 266.388 4.680 0 50 CJAA CCCCOc1ccc(Cl)cc1C(F)(F)F 205427688 IWOHHUNGSGTDKU-UHFFFAOYSA-N 252.663 4.538 0 50 CJAA Cc1cc(OC(C)C)c2c(-c3ccccc3)cc(=O)oc2c1 459342 QLIAUMOKFJRVQS-UHFFFAOYSA-N 294.350 4.556 0 50 CJAA CCCCc1ccc(NC(=O)c2ccccc2Cl)cc1 1909356 YGNQYUOKNGRDQR-UHFFFAOYSA-N 287.790 4.935 0 50 CJAA Clc1ccc2nc(-c3c[nH]c4ccccc34)oc2c1 575444748 IKGDBSIRFHZOMG-UHFFFAOYSA-N 268.703 4.630 0 50 CJAA Cc1ccc(C(C)C)cc1OC(=O)NC1CCCCC1 399671 DMTOVYYEEHJHMR-UHFFFAOYSA-N 275.392 4.540 0 50 CJAA CC(C)(C)OC(=O)n1ccc2cc(Cl)c(Cl)cc21 40448703 AHHMXWQXWDGZRX-UHFFFAOYSA-N 286.158 4.731 0 50 CJAA in-vitro COc1ccc2ccccc2c1CNc1ccc(F)c(F)c1 280574 BRWLOLGWNLTKEV-UHFFFAOYSA-N 299.320 4.739 0 50 CJAA c1csc(-c2nnc(Cc3cccc4ccccc34)o2)c1 4657173 YFQNZICTOUKIHD-UHFFFAOYSA-N 292.363 4.542 0 50 CJAA c1ccc(-c2cc(-n3cccc3)c3ccccc3n2)cc1 407608 GSLOZVOXUJQPLV-UHFFFAOYSA-N 270.335 4.693 0 50 CJAA CCCCNCCCCCCOc1c(C)cccc1C 2900069 KGOIMMNVCWJTQG-UHFFFAOYSA-N 277.452 4.632 0 50 CJAA Cc1cc(C)c(NC(=O)CSC2CCCC2)c(Cl)c1 4840200 BFAVOLZTSBLAIT-UHFFFAOYSA-N 297.851 4.571 0 50 CJAA C[C@H]1CN(C2CCCCCCCCCCC2)C[C@@H](C)O1 95944423 JMXKCYUTURMERF-CALCHBBNSA-N 281.484 4.769 0 50 CJAA in-vitro CC1=CC=C/C(=C/C=C2/C(C)=Nc3ccc(F)cc32)N1C 334157107 OJNWHNCXEZXWMB-SRKDFGFSSA-N 280.346 4.604 0 50 CJAA Cc1cccc(Cl)c1NC(=O)c1ccccc1Cl 126066 WLTGZMFWEMOZPZ-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA O=C(Oc1ccc(-c2ccccc2)cc1)c1ccccc1 281602 CINHWMYRCOGYIX-UHFFFAOYSA-N 274.319 4.573 0 50 CJAA in-vitro O[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 1390483 GZQAUCBRPSENQB-MEDUHNTESA-N 293.193 4.953 0 50 CJAA in-vitro CC(=O)c1cccc(-c2ncc(C(F)(F)F)cc2Cl)c1 261494819 JNZQBFQQXNFLAO-UHFFFAOYSA-N 299.679 4.623 0 50 CJAA CC(=O)c1ccc2c(c1O)C=C[C@](C)(CCC=C(C)C)O2 22017470 BUACBPXUZNEABJ-SFHVURJKSA-N 286.371 4.506 0 50 CJAA C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]12 253596405 QUKZBUCPOSYYFO-WJSCBVJRSA-N 276.464 4.780 0 50 CJAA Cc1ccc(NC(=O)Nc2c(Cl)cccc2Cl)cc1 398073 VEBJDECVIQVVHH-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA CC[C@@H](C(=O)Nc1cccc(Cl)c1C)c1ccccc1 437960 USRLHYLQHBKPRU-CQSZACIVSA-N 287.790 4.781 0 50 CJAA CCc1nc2ccccc2n1Cc1c(C)cc(C)cc1C 572606 JTTHZEAIVDENDY-UHFFFAOYSA-N 278.399 4.572 0 50 CJAA CCCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 2122029 ASHJGGWCMKQVDX-UHFFFAOYSA-N 289.762 4.871 0 50 CJAA CCCCC1CCC(C(=O)Oc2ccc(OC)cc2)CC1 2866565 SATRKQXJJHOCFK-UHFFFAOYSA-N 290.403 4.597 0 50 CJAA CC(C)c1ccc(NC(=O)Nc2ccc(Cl)cn2)cc1 6346913 PIPSTBIMVNQEIA-UHFFFAOYSA-N 289.766 4.502 0 50 CJAA CCc1ccccc1Nc1nc(-c2cccnc2)cs1 6713807 CBJIEBBVQLAUTF-UHFFFAOYSA-N 281.384 4.511 0 50 CJAA CSc1cccc(CN2CCCC[C@@H]2c2ccccn2)c1 72143747 IKTARJPZZSRYSF-GOSISDBHSA-N 298.455 4.531 0 50 CJAA Cc1ccc(C)c(-n2ncc(N[C@H](C)c3ccco3)c2C)c1 495187475 YJJPVIBTUYDENZ-CQSZACIVSA-N 295.386 4.564 0 50 CJAA CCCCNCCCCCCOc1cccc(C)c1C 2898135 SRILJYVGJPBULA-UHFFFAOYSA-N 277.452 4.632 0 50 CJAA CC1([Si](C)(C)C)c2ccccc2-c2ccccc21 169817869 JKLPGKRZRDHHEW-UHFFFAOYSA-N 252.433 4.850 0 50 CJAA O=Cc1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 453639 GCWUBYJTHBQZMH-UHFFFAOYSA-N 299.128 4.524 0 50 CJAA CCCCNCCCCCOc1ccc(Cl)c(C)c1 2901220 AUWUTPKLHJWFPW-UHFFFAOYSA-N 283.843 4.587 0 50 CJAA CCc1cccc(NC(=O)c2oc3ccccc3c2C)c1 5465052 LGWXMOPLEMZXHE-UHFFFAOYSA-N 279.339 4.556 0 50 CJAA Cc1cc(C)c(C(=O)Nc2ccc(Cl)cc2C)c(C)c1 145214 NJOIBNFARRMLFS-UHFFFAOYSA-N 287.790 4.826 0 50 CJAA CC(C)c1ccc2oc(-c3cc(N)ccc3Cl)nc2c1 178800 NPMNHUKPCOQAIH-UHFFFAOYSA-N 286.762 4.854 0 50 CJAA CCN(C(=O)Nc1ccc(Cl)cc1)c1ccccc1C 399439 YOSZDIUIXCIAIQ-UHFFFAOYSA-N 288.778 4.707 0 50 CJAA c1ccc(C2=NN[C@@H](c3ccc4ccccc4c3)S2)cc1 2076901 SEXSSAJYVDMHMT-GOSISDBHSA-N 290.391 4.537 0 50 CJAA CCN(CC)CCCOc1ccc(Cl)c2ccccc12 2885556 ADSHRJZEUUATSU-UHFFFAOYSA-N 291.822 4.604 0 50 CJAA CCc1ccccc1NC(=O)Nc1ccccc1SC 6699856 HTPDITQQYDNTFC-UHFFFAOYSA-N 286.400 4.615 0 50 CJAA O=Cc1cc(Cl)ccc1Oc1ccc(Cl)cc1 161360883 BLIBTWMBXIFMPJ-UHFFFAOYSA-N 267.111 4.598 0 50 CJAA O=C(O)c1c(-c2ccc(Cl)cc2)coc1C1CCC1 725246703 UAEWENIPBSAHQZ-UHFFFAOYSA-N 276.719 4.566 0 50 CJAA Clc1ccc(-c2nc3ccccc3[nH]2)c(Cl)c1 197145 FEFXAMYFMLSALS-UHFFFAOYSA-N 263.127 4.537 0 50 CJAA in-vitro Cc1cccc(Nc2cc(C)c3ccccc3n2)c1C 1211274 YYFIIUJLBWEZRW-UHFFFAOYSA-N 262.356 4.904 0 50 CJAA CCc1ccc(OCCCCN(C)Cc2ccccc2)cc1 2821980 PKNFTRYZNWKASG-UHFFFAOYSA-N 297.442 4.540 0 50 CJAA Cc1ccc(OCCCCOc2ccc(C)cc2)cc1 2885585 RASDOPQPSBPLHI-UHFFFAOYSA-N 270.372 4.541 0 50 CJAA Fc1c(Cl)ccc(Cl)c1OCc1ccccc1 261493865 KZTCQSXUAWBADZ-UHFFFAOYSA-N 271.118 4.712 0 50 CJAA Cc1cc(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 95249 BODHZGQRPOLBSC-UHFFFAOYSA-N 294.281 4.654 0 50 CJAA biogenic Cc1ccc(OC(=O)Cc2cccc3ccccc23)c(C)c1 1114585 CSUQOMBELMHQIT-UHFFFAOYSA-N 290.362 4.605 0 50 CJAA CNc1ccc(/C=C/c2c(F)cccc2Cl)cc1 96173321 KXVXICBOMOGFMH-JXMROGBWSA-N 261.727 4.691 0 50 CJAA COC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2)cc1F 97757047 QQORJPOYBOOWGJ-UHFFFAOYSA-N 299.128 4.586 0 50 CJAA Oc1cccc(CN[C@H](c2ccccc2F)C2CCCC2)c1 237985467 RHGVRASBCCYOCY-IBGZPJMESA-N 299.389 4.552 0 50 CJAA Cc1nc2cc(Oc3cccc4ccncc34)ccc2s1 1800411402 JBNXXZSIFCKDQP-UHFFFAOYSA-N 292.363 4.945 0 50 CJAA Cc1c(-c2ccccc2)oc(-c2ccccc2)c(C)c1=O 217364 GHICQRZIENHICV-UHFFFAOYSA-N 276.335 4.591 0 50 CJAA biogenic Cc1ccc(NC(=O)OC2CCCCC2)cc1Cl 398012 HVDLOXWEIRWFJZ-UHFFFAOYSA-N 267.756 4.530 0 50 CJAA Cc1cccc(C(C)C)c1NC(=O)[C@H](C)c1ccccc1 474308 PFTGKMDGXHFCNY-OAHLLOKOSA-N 281.399 4.861 0 50 CJAA Cc1ccc(-c2cc(-c3ccccc3)nc(Cl)n2)cc1 2493790 XGPNWMNNEDATMK-UHFFFAOYSA-N 280.758 4.772 0 50 CJAA CCCCn1c(-c2csc3ccccc23)n[nH]c1=S 5898076 LGJBLDKSZRZVQD-UHFFFAOYSA-N 289.429 4.622 0 50 CJAA C[C@H]1C[C@@H](C)Cc2c1[nH]c1ccc(Br)cc21 675076693 QEVLEZMLEQNQMN-BDAKNGLRSA-N 278.193 4.616 0 50 CJAA O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1 246834 XEQQGFZJDTZBFF-UHFFFAOYSA-N 299.132 4.777 0 50 CJAA Cc1cc(O)c(C)c(C)c1-c1c(C)cc(O)c(C)c1C 409424 XZXHPCXCKMHAFU-UHFFFAOYSA-N 270.372 4.615 0 50 CJAA Cc1cccc(OCCCCCCc2c(C)n[nH]c2C)c1 2880435 WZZOMLOQTWWWSG-UHFFFAOYSA-N 286.419 4.517 0 50 CJAA CCCCOc1cccc(C(=O)Nc2ccc(CC)cc2)c1 2949949 AMFSMVXBGBTXKL-UHFFFAOYSA-N 297.398 4.680 0 50 CJAA C1=C[C@@H]2[C@H]1[C@@]1(c3ccccc3)N=N[C@@]2(c2ccccc2)[C@@H]2C[C@@H]21 216353656 IMRQPODFXPPBNC-JRBOJVLQSA-N 298.389 4.695 0 50 CJAA CC(C)COc1ccc(Br)c(Cl)c1Cl 261494065 OZLDYOSUTYUKEO-UHFFFAOYSA-N 298.007 4.791 0 50 CJAA C[C@@H]1CC[C@H](Nc2ccc3nc(C4CC4)oc3c2)[C@H](C)C1 2325823468 UNDMKTWBYVUCNE-JMSVASOKSA-N 284.403 4.942 0 50 CJAA CCc1ccccc1NC(=O)Nc1ccc(Cl)cc1 249919 HWCLUHCVVVXCOK-UHFFFAOYSA-N 274.751 4.546 0 50 CJAA Oc1ccccc1[C@@H]1O[C@@H]2CCCC[C@H]2C2=CCCC[C@H]21 4027063 OHGDLAIDNZPIJH-OSGQAZFXSA-N 284.399 4.749 0 50 CJAA biogenic O=C1c2ccccc2-c2ccc(Cl)c3cccc1c23 5378962 QLCFFBOGHZDLGO-UHFFFAOYSA-N 264.711 4.705 0 50 CJAA C[C@]12CCC[C@@H]1[C@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]1CC2 253596002 LYFPAZBMEUSVNA-BVPSZOQCSA-N 274.448 4.700 0 50 CJAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(C)cc1 359066 OALBKACWVKKCEZ-OAHLLOKOSA-N 297.398 4.526 0 50 CJAA O=Cc1ccc(OCc2cccc3ccccc23)c(Cl)c1 468301 VWHUWPHHXSSCOZ-UHFFFAOYSA-N 296.753 4.885 0 50 CJAA CCCOC(=O)Nc1cc(Cl)c(Cl)cc1Cl 2171338 SHJAOJUERVBUNR-UHFFFAOYSA-N 282.554 4.605 0 50 CJAA O=C1c2c(ccc3ccccc23)CN1C/C=C/c1ccccc1 252508309 XJQWUIQSUSITSC-RMKNXTFCSA-N 299.373 4.509 0 50 CJAA CC(C)CCOc1ccc(-c2nccc3ccncc23)cc1 2325777016 ZDDCTYUKWGOPLV-UHFFFAOYSA-N 292.382 4.722 0 50 CJAA Cc1nc(C)c(Cl)c(NCCc2ccccc2)c1Cl 408153 OBYJEYZASVVTLA-UHFFFAOYSA-N 295.213 4.660 0 50 CJAA CCCCc1ccc(NC(=O)c2ccc(Cl)cc2)cc1 1909351 NZNASHZGCBAHTO-UHFFFAOYSA-N 287.790 4.935 0 50 CJAA CCCCSC(=O)Nc1ccc(Cl)cc1C 2161904 UNBMBIUZBZQNAU-UHFFFAOYSA-N 257.786 4.714 0 50 CJAA CC(C)C[C@H](C)[C@@](O)(Cc1ccccc1)c1ccccc1 25666392 LFKRQIXEAYDRSH-PXNSSMCTSA-N 282.427 4.799 0 50 CJAA Cc1nc2ccccc2n1Cc1ccc(Cl)cc1Cl 524639 FISAKEHVGYZHRQ-UHFFFAOYSA-N 291.181 4.700 0 50 CJAA C[C@H]1CCC[C@H](C)N1C(=O)c1ccc(-c2ccccc2)cc1 1227807 MHWRFYDYSHKIOZ-HOTGVXAUSA-N 293.410 4.757 0 50 CJAA c1ccc(Cn2c3ccccc3c3ccccc32)cc1 2025690 HBAKJBGOHINNQM-UHFFFAOYSA-N 257.336 4.843 0 50 CJAA in-vitro FC(F)(F)c1ccc(-c2ccc3cnccc3c2)cc1 71781958 CPAZBIGYJJJVCR-UHFFFAOYSA-N 273.257 4.921 0 50 CJAA CCCCOc1cc(Cl)cc(C(F)(F)F)c1 261493526 CUOQGZJPWLZFKX-UHFFFAOYSA-N 252.663 4.538 0 50 CJAA CC[C@@H](C(=O)Nc1cc(Cl)ccc1C)c1ccccc1 362263 OLWTTWOPYGEEQB-OAHLLOKOSA-N 287.790 4.781 0 50 CJAA CC(C)SC(=O)Nc1ccc(Cl)c(Cl)c1 396705 DJVACRBOIDNKHR-UHFFFAOYSA-N 264.177 4.667 0 50 CJAA CC[C@H]1CCN(Cc2ccc(-c3cccc(F)c3C)o2)C1 1875340100 LEGOIOBTHYHHKO-AWEZNQCLSA-N 287.378 4.626 0 50 CJAA CCc1cccc(CC)c1NC(=O)c1cc2ccccc2o1 145170 XPZBUVGPUCVZBC-UHFFFAOYSA-N 293.366 4.810 0 50 CJAA Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1N 178807 PPHPCJULUZQELN-UHFFFAOYSA-N 266.344 4.509 0 50 CJAA CC(C)CNC(=O)Nc1c(C(C)C)cccc1C(C)C 397945 DSGXTJPCCVFOFC-UHFFFAOYSA-N 276.424 4.711 0 50 CJAA C[C@H](CC(=O)Nc1ccc(F)c(Cl)c1)c1ccccc1 859652 NWDYRSJOXOOMBH-LLVKDONJSA-N 291.753 4.611 0 50 CJAA CCCCOc1ccccc1Nc1ncnc2ccccc12 1912269 QKSCITZFMJCRES-UHFFFAOYSA-N 293.370 4.552 0 50 CJAA CCc1cccc(CC)c1NC(=O)C[C@H](C)c1ccccc1 2847260 HTASRGGDZWIQHB-HNNXBMFYSA-N 295.426 4.944 0 50 CJAA CCc1cccc(CC)c1NC(=O)c1ccc(Cl)s1 9455645 JVXYDVSLCBTMME-UHFFFAOYSA-N 293.819 4.779 0 50 CJAA Cc1cc(-c2ccc(-c3cccc(O)c3)s2)ccc1O 45254284 ICDRVGLMFQWTDX-UHFFFAOYSA-N 282.364 4.802 0 50 CJAA in-vivo CC1=CC(C)(C)Nc2cccc3c2c1cn3CC(C)C 253403032 GWLWWAMDGFYIJL-UHFFFAOYSA-N 268.404 4.905 0 50 CJAA biogenic FC(F)(F)Oc1cc(Cl)cc(OC2CCCC2)c1 261493980 NEQSENKOROAKRN-UHFFFAOYSA-N 280.673 4.560 0 50 CJAA Cc1ccc(-c2csc(SCc3ccncc3)n2)cc1 2325731839 UFVZJOIHSCRMLA-UHFFFAOYSA-N 298.436 4.806 0 50 CJAA Cc1cc(Cl)ccc1NC(=O)Nc1cccc(Cl)c1 395206 UAIPSXNHHKDQEQ-UHFFFAOYSA-N 295.169 4.946 0 50 CJAA c1cc2c(cc1C1CCCCC1)c1c3n2CCN=C3CCC1 1231959 OVCCKTVJNGWECO-UHFFFAOYSA-N 292.426 4.828 0 50 CJAA aggregator,biogenic CC1(C)O[C@@H]2CCCCc3ccc(cc3)CCCC[C@H]2O1 4795285 KPUHQKJGBAIULH-QZTJIDSGSA-N 288.431 4.646 0 50 CJAA Cc1cc(C)c(NC(=O)Nc2ccc(F)cc2)c(Cl)c1 6280448 UDLQJJKIMIYGFN-UHFFFAOYSA-N 292.741 4.740 0 50 CJAA CCOc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 126205 UMCHSJHKDAWEQU-UHFFFAOYSA-N 297.398 4.635 0 50 CJAA Cc1ccccc1NC(=O)c1ccc(Cl)c(Cl)c1 128766 DWBPNNZICYAIIX-UHFFFAOYSA-N 280.154 4.554 0 50 CJAA c1ccc(-c2cc(-c3cc(-c4ccccc4)on3)no2)cc1 198526 WPBCLKSIFZSWOM-UHFFFAOYSA-N 288.306 4.664 0 50 CJAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 237541 CYGUDVRQWCWLAA-UHFFFAOYSA-N 299.679 4.611 0 50 CJAA S=C(Nc1ccccc1)Nc1ccc(Cl)cc1Cl 306667 YTBLBUCXWXBYTR-UHFFFAOYSA-N 297.210 4.802 0 50 CJAA Cc1cc(C)c(CSc2nc3ccccc3[nH]2)c(C)c1 468569 ZNGRYVXPPYFXMX-UHFFFAOYSA-N 282.412 4.780 0 50 CJAA Cc1ccc2c(c1)[C@@H]1OCCC[C@H]1[C@@H](c1cccs1)N2 222344565 HMSVJRMMRGMPKQ-AFAVFJNCSA-N 285.412 4.691 0 50 CJAA O=C(/C=C/c1ccccc1Cl)Nc1ccccc1Cl 64086 XXHYJGZLOXJYJZ-MDZDMXLPSA-N 292.165 4.645 0 50 CJAA CC[C@H](C)Cn1c(CC(C)(C)C)nc2ccccc21 617629 PLFDIWFXIYRUQW-ZDUSSCGKSA-N 258.409 4.671 0 50 CJAA Cc1ccc(SCCCn2cnc3ccccc32)cc1 2868472 PRIPXGZTAJAWHB-UHFFFAOYSA-N 282.412 4.527 0 50 CJAA COC1(c2ccccc2)c2ccccc2Oc2ccccc21 3995649 VFVBPQWFNXOYLR-UHFFFAOYSA-N 288.346 4.731 0 50 CJAA Cc1ccc(Nc2nc(-c3ccc(F)c(C)c3)cs2)nc1 6546855 BPALULBSZMZKLO-UHFFFAOYSA-N 299.374 4.705 0 50 CJAA CCCCCOB(OCCCCC)OCCCCC 169809983 JLPJTCGUKOBWRJ-UHFFFAOYSA-N 272.238 4.592 0 50 CJAA CC(C)(C)c1ccc(SCCc2ccncc2)cc1 270972 QSMNIVDUBWQAID-UHFFFAOYSA-N 271.429 4.714 0 50 CJAA Cc1ccc(NC(=O)Nc2cccc3ccccc23)cc1F 1192048 TXJSWFWQFQEVOR-UHFFFAOYSA-N 294.329 4.931 0 50 CJAA CCCC[C@H](CC)CN(C=O)C[C@H](CC)CCCC 137685766 NJRHNQQJFQCODE-CALCHBBNSA-N 269.473 4.878 0 50 CJAA CC1=Nc2cc(Cl)c(Cl)cc2NC(C)(C)C1 71532 ORSDXQSOVFLUBP-UHFFFAOYSA-N 257.164 4.680 0 50 CJAA CCc1ccc(NC(=O)[C@@H](C)SCc2ccccc2)cc1 469058 ATYWLGKMGCXZJE-CQSZACIVSA-N 299.439 4.509 0 50 CJAA CC(C)SCCCOc1ccc2ccccc2c1 3106133 NFCZCSMJDPRJQS-UHFFFAOYSA-N 260.402 4.750 0 50 CJAA CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(C(C)C)cc1 311472 DTMPZDYJFKKQRK-GOSISDBHSA-N 297.398 4.606 0 50 CJAA CC(C)c1ccc(NC(=O)[C@H](C)Sc2ccccc2)cc1 379163 QLKNXKALCSUDEC-AWEZNQCLSA-N 299.439 4.929 0 50 CJAA CCc1cccc(CC)c1NC(=O)N(C)C1CCCCC1 397403 JRQXIESNJAJTOU-UHFFFAOYSA-N 288.435 4.608 0 50 CJAA CCC[C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 450144 DXIOZKOFKFIFNK-MRVPVSSYSA-N 293.716 4.734 0 50 CJAA CC(C)(C)OC(=O)n1ccc2c(Cl)ccc(Cl)c21 216702542 LNSBSXKOMJBSJA-UHFFFAOYSA-N 286.158 4.731 0 50 CJAA CN(C)c1ccc(Nc2nc(-c3ccccc3)cs2)cc1 73555 IXFGWQQRUJBTDY-UHFFFAOYSA-N 295.411 4.620 0 50 CJAA Cc1cc(C)c(NC(=O)CCc2ccccc2)c(Cl)c1 145391 ADWKAUDLFKEXKB-UHFFFAOYSA-N 287.790 4.528 0 50 CJAA Nc1ccc(SCc2ccc(Cl)cc2Cl)cc1 153683 IJVKDFLSUZEFEU-UHFFFAOYSA-N 284.211 4.868 0 50 CJAA CCc1ccc(NC(=O)[C@@H](C)Sc2ccc(C)cc2)cc1 469680 FTMNAFIFVGZVMW-CQSZACIVSA-N 299.439 4.677 0 50 CJAA C[C@H]1C[C@@H]1c1nc(-c2cccc(Oc3ccccc3)c2)no1 603644820 HLWJEVTWMLKJGV-LRDDRELGSA-N 292.338 4.652 0 50 CJAA COc1ccc(CNc2ccc(F)c(Cl)c2)c(C)c1C 280436 LOEFSOXXNZUBCJ-UHFFFAOYSA-N 293.769 4.717 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)c2ccccc2C)cc1 311489 BXSXCDMKIYVWAZ-ZDUSSCGKSA-N 267.372 4.761 0 50 CJAA O=C(CCC1CCCCC1)Nc1ccc(Cl)cc1F 376510 WMHBBHHSPHTTMI-UHFFFAOYSA-N 283.774 4.778 0 50 CJAA Cc1cc(Cl)ccc1NC(=O)OC1CCCCC1 395201 PKNBCBPCFITUQS-UHFFFAOYSA-N 267.756 4.530 0 50 CJAA CCOP(=O)(Cc1ccc(C(C)(C)C)cc1)OCC 5334450 AZQVJBHHMWKYPG-UHFFFAOYSA-N 284.336 4.750 0 50 CJAA CC[C@H](C(=O)Nc1c(C)cc(C)cc1C)c1ccccc1 362238 WMUTVJZIUNUJBS-KRWDZBQOSA-N 281.399 4.744 0 50 CJAA Cc1ccc(C)c(NC(=O)Nc2cccc(Cl)c2)c1 399421 AHFDMIRXWGLJAL-UHFFFAOYSA-N 274.751 4.601 0 50 CJAA Cc1cc2c(cc1[C@H]1OC[C@@H](C)O1)C(C)(C)CCC2(C)C 402292 KOSPIXSMXSHYFI-DYVFJYSZSA-N 288.431 4.778 0 50 CJAA CCCSc1ccccc1C(=O)N1CCCC[C@@H]1CC 6702765 AZQOKQFHEMJVDI-AWEZNQCLSA-N 291.460 4.593 0 50 CJAA C[C@@H]1CC(C)(C)N(Cc2ccccc2)c2ccc(C=O)cc21 95618992 SPNKCWVIGABWLS-OAHLLOKOSA-N 293.410 4.792 0 50 CJAA Clc1ccccc1-c1csc(-c2ccoc2)n1 1875256022 VNXLYDPXRFGASO-UHFFFAOYSA-N 261.733 4.724 0 50 CJAA CCc1cccc(NC(=O)/C=C/c2ccccc2Cl)c1 376266 JPOWEUYUOWBIPH-ZHACJKMWSA-N 285.774 4.554 0 50 CJAA Cc1ccc(C(=O)Nc2c(C)cccc2C)c(Cl)c1 458489 FJWSCUCUFSENDH-UHFFFAOYSA-N 273.763 4.518 0 50 CJAA CCCCC(=O)c1ccc(-c2ccc(OC)cc2)cc1 2026492 OOTYDZODCWXARS-UHFFFAOYSA-N 268.356 4.735 0 50 CJAA CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1 3121720 OAKHEQUIFZCBFD-GOSISDBHSA-N 251.373 4.587 0 50 CJAA Cc1ccc(C(c2ccc(C)o2)c2ccc(C)o2)o1 3848479 VCMZDJRHMVVRPN-UHFFFAOYSA-N 256.301 4.571 0 50 CJAA biogenic CC(C)(C)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 5059992 PBWKHJKVLUGQON-UHFFFAOYSA-N 278.355 4.701 0 50 CJAA Cc1ccc(C)c(-c2csc(-c3ccc(N)cc3)n2)c1 11632149 NQOFNMPABBHKDJ-UHFFFAOYSA-N 280.396 4.676 0 50 CJAA Cc1ccc(NC(=O)Nc2ccc(C)c(Cl)c2)cc1 137515 KAMPRVLLOOSOGJ-UHFFFAOYSA-N 274.751 4.601 0 50 CJAA COc1ccc2nc(-c3ccccc3)cc(Cl)c2c1 163620 JUDKYVTYOZVODY-UHFFFAOYSA-N 269.731 4.564 0 50 CJAA Cc1cc(OCc2nc3ccccc3[nH]2)ccc1C(C)C 193776 XTNXEKFMVCACRD-UHFFFAOYSA-N 280.371 4.574 0 50 CJAA CC[C@@H](C)c1ccccc1NC(=O)Cc1ccc(F)cc1 860396 RNYUVDGQFWRZMT-CYBMUJFWSA-N 285.362 4.520 0 50 CJAA C[C@H](Nc1ncnc2c1oc1ccccc12)c1ccccc1 3285314 YDKJGPJOFMZNBD-LBPRGKRZSA-N 289.338 4.549 0 50 CJAA c1ccc2c(c1)SCC[C@@H]2N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12 250859611 RUHCFHDEVJSBMW-IAIKDVJASA-N 299.483 4.638 0 50 CJAA Cc1cccc(NC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)c1 41989 OXTDYIIYNSKNNY-DGCLKSJQSA-N 298.213 4.525 0 50 CJAA Cc1ccccc1C(=O)c1ccc(-c2ccccc2)cc1 2021370 VQUIWJXQTBMPAE-UHFFFAOYSA-N 272.347 4.893 0 50 CJAA CCCSC(=O)Nc1cccc(Cl)c1Cl 2167883 GNWBAMAUIKGUOK-UHFFFAOYSA-N 264.177 4.669 0 50 CJAA Oc1ccc(-c2cccc(OCc3ccccc3)c2)cc1 16946893 RTWVENQAKAFCLA-UHFFFAOYSA-N 276.335 4.638 0 50 CJAA c1ccc(Oc2ccnc(NCCCC3CCCC3)n2)cc1 1161924718 ZLAFPQXBCPCIIT-UHFFFAOYSA-N 297.402 4.651 0 50 CJAA CC[C@@H](C(=O)Nc1c(C)cc(C)cc1C)c1ccccc1 362240 WMUTVJZIUNUJBS-QGZVFWFLSA-N 281.399 4.744 0 50 CJAA Cc1ccc(-c2cc(C(=O)O)c3ccc(C)c(C)c3n2)s1 3756209 BWTOIVHFIZIYJT-UHFFFAOYSA-N 297.379 4.587 0 50 CJAA FC(F)Oc1c(Cl)cc(C(F)(F)F)cc1Cl 263622722 AGSWYRJNTFTLSR-UHFFFAOYSA-N 281.007 4.614 0 50 CJAA CC[C@@H]1CCCc2c1[nH]c1ccc(Br)cc21 675075596 CABXLSNZWVTBLS-SECBINFHSA-N 278.193 4.760 0 50 CJAA CC(C)(C)c1c(F)c(F)c(C(C)(C)C)c(F)c1F 400092 SOUQAPNRIRYTOB-UHFFFAOYSA-N 262.290 4.838 0 50 CJAA N=C(N)c1ccc(C=C2c3ccccc3-c3ccccc32)cc1 1482136 WOVTUUKKGNHVFZ-UHFFFAOYSA-N 296.373 4.540 0 50 CJAA in-man C[C@@]12C=CC[C@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@H]1CC2 4352602 HFVMLYAGWXSTQI-QYXZOKGRSA-N 272.432 4.764 0 50 CJAA endogenous,in-man CCCCn1c(-c2cccc(C)c2)nc2ccccc21 13030748 XLPFPWYHKIURCC-UHFFFAOYSA-N 264.372 4.812 0 50 CJAA Cc1ccccc1C(=N)[C@@H](c1ccccc1)c1ccccn1 44124592 UBBLYCNVUPPHKO-IBGZPJMESA-N 286.378 4.590 0 50 CJAA C[C@@]1(O)C[C@]23CCCCCCCCCC[C@]2(CC(=O)C3)C1 248020302 LTHSNHCVEITGPQ-LDLYASANSA-N 292.463 4.782 0 50 CJAA Cc1ccc(C)c(NC(=O)/C=C/c2ccc(Cl)cc2)c1 63970 QSTSJMVTBSQVRE-JXMROGBWSA-N 285.774 4.609 0 50 CJAA Cc1nc(-c2ccccc2)c(-c2ccccc2)s1 157399 ZFYWCVZNRMSXBT-UHFFFAOYSA-N 251.354 4.786 0 50 CJAA in-vitro S=c1cc(-c2ccc(Br)cc2)ss1 336855 MHNGECZIVWUASC-UHFFFAOYSA-N 289.244 4.969 0 50 CJAA Cc1ccsc1C(=O)Nc1cc(Cl)ccc1Cl 371437 AIFYCLZXPOJDEC-UHFFFAOYSA-N 286.183 4.616 0 50 CJAA Cc1ccc(C(=O)Nc2cccc3c2CCCC3)c(Cl)c1 458577 DSNXWMCKXREZDV-UHFFFAOYSA-N 299.801 4.780 0 50 CJAA CC(C)(C)c1ccccc1OCCCCN1CCCCC1 2494138 NLQFQHHZJHCNBS-UHFFFAOYSA-N 289.463 4.629 0 50 CJAA CCCCc1ccc(NC(=O)CSc2ccccc2)cc1 2774339 OBNKWNUOAUAVCL-UHFFFAOYSA-N 299.439 4.760 0 50 CJAA C/C=C/C(=O)Nc1ccccc1-c1ccccc1OC(C)C 67790514 DERCNWMZXWYZMG-RUDMXATFSA-N 295.382 4.655 0 50 CJAA Cc1ccc(-c2ccc(C)cc2Br)cc1 219335322 PBSPREZOOUXXRR-UHFFFAOYSA-N 261.162 4.733 0 50 CJAA COc1cccc2c(N[C@@H]3CC34CCCCC4)cc(C)nc12 1614626362 ZYAKFGLUAOXUMW-QGZVFWFLSA-N 296.414 4.687 0 50 CJAA O=C(Nc1ccccc1C(F)(F)F)c1ccccc1Cl 252979 OLOWJXFZJCUUNG-UHFFFAOYSA-N 299.679 4.611 0 50 CJAA O=C1CCCc2nc(-c3ccccc3)cc(-c3ccccc3)c21 1213500 PHBAXBAJPLNXRV-UHFFFAOYSA-N 299.373 4.935 0 50 CJAA Cc1c(Cl)cccc1NC(=O)[C@@H]1[C@H]2CCC=CCC[C@H]21 239338717 LBCRDZMSJMKMCO-VIKVFOODSA-N 289.806 4.579 0 50 CJAA C[C@]12CC=C3[C@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CCC2=O 257355656 BXDDGUSWNVTNEH-GVYRHCHYSA-N 272.432 4.908 0 50 CJAA Clc1cc(NCc2ccnc3[nH]ccc23)ccc1C1CC1 2325861551 TVDMDKUPGLQEKW-UHFFFAOYSA-N 297.789 4.706 0 50 CJAA CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ccccc2)cc1 250026 UHKIXOMKDZNTLI-OAHLLOKOSA-N 281.399 4.627 0 50 CJAA in-vivo O=C(Nc1ccc(F)c(Cl)c1)c1cccc2ccccc12 253654 PIWLEAYNQIWUPT-UHFFFAOYSA-N 299.732 4.885 0 50 CJAA CCc1cccc(C)c1NC(=O)Oc1ccc(Cl)cc1 397302 YUVHPJPGPDUUQM-UHFFFAOYSA-N 289.762 4.822 0 50 CJAA CCc1ccc(NC(=O)c2cccc3ccccc23)cc1 449534 FGKLPAVGPBIPQH-UHFFFAOYSA-N 275.351 4.655 0 50 CJAA O=C1c2ccccc2[C@@H]2c3ccccc3CCc3cccc1c32 4760021 NAZAWFZTPKQWFI-NRFANRHFSA-N 296.369 4.510 0 50 CJAA CC[C@H](C)c1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1 4894253 LQAASMHLCRDQTP-GDIGMMSISA-N 293.410 4.942 0 50 CJAA c1ccc2c(c1)Cc1cc3c(cc1-2)Cc1ccccc1-3 59200446 QBBPWJMJLXOORS-UHFFFAOYSA-N 254.332 4.829 0 50 CJAA C1=C(C2=C[C@@H]3CC[C@@H]4CC[C@@H]2[C@@H]34)[C@@H]2CC[C@H]3CC[C@H]1[C@H]32 253588433 CHNDIBFBKLOVKW-RJLXXNIUSA-N 266.428 4.971 0 50 CJAA