smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features c1ccc(N2c3ccccc3Sc3ccccc32)cc1 1602458 WSEFYHOJDVVORU-UHFFFAOYSA-N 275.376 5.621 0 50 CKAA biogenic Cc1ccccc1-c1noc(-c2ccc(C(C)(C)C)cc2)n1 22147617 VFWYWZWYEMJPDH-UHFFFAOYSA-N 292.382 5.010 0 50 CKAA COc1ccc(NCCCCCCC=C(C)C)cc1OC 2894010 FLEMPJCHBKOZMB-UHFFFAOYSA-N 291.435 5.032 0 50 CKAA CC[C@H](C)C[C@@](C)(CC)c1cc(Cl)c(O)c(Cl)c1 2332879100 PLORVJMTWBGSKO-ZUZCIYMTSA-N 289.246 5.803 0 50 CKAA CCCC[C@H](CC)C[PH](=O)C[C@H](CC)CCCC 25626376 YAIGSFCHRKDZJA-IYBDPMFKSA-N 274.429 5.979 0 50 CKAA Cc1ccccc1SC(=O)Nc1c(C)cccc1Cl 399687 NNXVQGSSQKCQTO-UHFFFAOYSA-N 291.803 5.281 0 50 CKAA Cc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1 5410781 CMGHZUIDZJHDCX-UHFFFAOYSA-N 274.363 5.241 0 50 CKAA CCCC[C@H](CC)CSC[C@@H](CC)CCCC 1725972 UGASTCGQAJBUOO-HOTGVXAUSA-N 258.515 6.152 0 50 CKAA CC1=CCC=C(C)CCC=C(C)CC[C@@H](C(C)C)C=C1 299888301 DMHADBQKVWXPPM-FQEVSTJZSA-N 272.476 6.618 0 50 CKAA in-vitro c1ccc(-c2ccc3c(c2)CC[C@H](c2ccccc2)C3)cc1 71785352 JVGWZNOZWQFRRU-FQEVSTJZSA-N 284.402 5.626 0 50 CKAA C[C@]12CCC[C@@H]1[C@H]1CC=C3C[C@H](F)CC[C@]3(C)[C@@H]1CC2 254442694 XLQLNZMROXUGRF-UPGMHYFXSA-N 276.439 5.677 0 50 CKAA CC[C@H](C)c1ccc(SCCc2ccc(C)nc2)cc1 270996 OEYJPVFYRWTECE-AWEZNQCLSA-N 285.456 5.238 0 50 CKAA Cc1ccc(NC(=O)Nc2cccc3ccccc23)cc1C 390028 QJILPXLHTDUJHB-UHFFFAOYSA-N 290.366 5.101 0 50 CKAA CCCCc1ccc(NC(=O)Nc2ccccc2CC)cc1 2165460 SMZLIGFGARDHMV-UHFFFAOYSA-N 296.414 5.236 0 50 CKAA CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCO 140972590 AJAKLDUGVSKVDG-ZCNNSNEGSA-N 298.555 6.444 0 50 CKAA in-vitro C[C@@H](CC(C)(C)C)[C@H](CC[C@@H](C)CC(C)(C)C)C(=O)O 4897221 QBTIHZIVENIGSW-ILXRZTDVSA-N 284.484 5.612 0 50 CKAA in-vitro Clc1ccc(/C=C2/C=CCc3ccccc32)c(Cl)c1 3075495 VFEOOAWEKBIPFX-RAXLEYEMSA-N 287.189 5.646 0 50 CKAA CC1=C(C)C[C@@H](CCCSc2ccccc2)CC1 39424383 JJVHKONIYRGSGU-INIZCTEOSA-N 260.446 5.695 0 50 CKAA Cc1cccc(N(c2ccccc2)c2cccc(C)c2)c1 144662945 ZCAWQFNYHFHEPZ-UHFFFAOYSA-N 273.379 5.773 0 50 CKAA in-vitro Clc1cccc(N(c2ccccc2)c2ccccc2)c1 2831215 NMHRZASZFUNUJD-UHFFFAOYSA-N 279.770 5.810 0 50 CKAA C[C@@H](CC(C)(C)C)[C@@H](CC[C@@H](C)CC(C)(C)C)C(=O)O 4897223 QBTIHZIVENIGSW-QLFBSQMISA-N 284.484 5.612 0 50 CKAA in-vitro O=C(c1ccccc1)c1cccc2c1sc1ccccc12 399992 OOYPEQMEYKQZNN-UHFFFAOYSA-N 288.371 5.286 0 50 CKAA CC/C=C\C=C/C=C\C=C\CCCCCCCC(=O)OC 27644930 JOSZZTLGHRSLOI-ZDBHJJNLSA-N 290.447 5.525 0 50 CKAA in-vitro FC(F)(F)c1cc(Cl)c(Cl)cc1C(F)(F)F 63361160 FHLISUPNJJTGGL-UHFFFAOYSA-N 282.998 5.031 0 50 CKAA CCCC[C@H](CC)CC(=O)C[C@H](CC)CCCC 19799982 RNRAFCGORFXOOV-IYBDPMFKSA-N 254.458 5.769 0 50 CKAA C[C@]1(O)C[C@]23C=CC[C@]2(CCCCCCCCCC3)C1 45072054 JWKAJQXGPNNIKT-GBESFXJTSA-N 276.464 5.379 0 50 CKAA CC[C@H](C)c1ccc(NC(=O)C[C@H](C)c2ccccc2)cc1 1146980 KDOCBKYRLUKSJP-HOTGVXAUSA-N 295.426 5.332 0 50 CKAA COc1ccc(CNc2ccc(C)c(C)c2)c2ccccc12 1213638 CQWRIYWROCLOKU-UHFFFAOYSA-N 291.394 5.077 0 50 CKAA CC1(C)[C@H]2CC[C@]1(C)[C]1[C]2[CH][C]2[C]1[C@H]1CC[C@@]2(C)C1(C)C 216525268 IEDKXQSUDHPGGK-OCYQJKLISA-N 281.463 5.414 0 50 CKAA CCN(CC)CCCCCCOc1cccc2ccccc12 2885663 XSCKPRJRYYJOCN-UHFFFAOYSA-N 299.458 5.121 0 50 CKAA Cc1ccc(/C=C\c2nccc3c2[nH]c2ccccc23)cc1 4758414 LVUXCJZBNNEJKM-KHPPLWFESA-N 284.362 5.195 0 50 CKAA CCc1ccccc1NC(=O)Nc1cccc2ccccc12 399416 VDQVNIFZQCFOMH-UHFFFAOYSA-N 290.366 5.046 0 50 CKAA Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 3875877 LLMLGZUZTFMXSA-UHFFFAOYSA-N 282.406 5.242 0 50 CKAA in-vitro c1cc2ccc1CCCCCc1ccc(cc1)CCCCC2 71782879 OWTWHSWQHUIRRR-UHFFFAOYSA-N 292.466 5.911 0 50 CKAA C[C@@H](C(=O)O)c1ccc(C2CCCCC2)c2ccccc12 1842638 VZUGVMQFWFVFBX-CYBMUJFWSA-N 282.383 5.076 0 50 CKAA in-man C/C(=C\CO)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 3861090 BOTWFXYSPFMFNR-PFIWFTBQSA-N 296.539 6.364 0 50 CKAA biogenic,in-vitro CCCCC1(Nc2cccc(OC)c2)CCCCC1 96027274 ASCZBFCCAWLEJJ-UHFFFAOYSA-N 261.409 5.000 0 50 CKAA O=C1CCCCCCCCCC[C@@H]1Sc1ccccc1 3125009 XXVUAQSDXPMMDV-SFHVURJKSA-N 290.472 5.631 0 50 CKAA C[C@]12CCC[C@@H]1[C@H]1CC=C3CCCC[C@]3(C)[C@@H]1CC2 253596513 SBNLPRGISFUZQE-NNIGNNQHSA-N 258.449 5.729 0 50 CKAA CC(C)c1cccc(C(C)C)c1NC(=O)c1ccccc1 98771 QUYJZFJRIXLNBQ-UHFFFAOYSA-N 281.399 5.186 0 50 CKAA CC[C@H](C)c1ccc(NC(=O)c2cccc(Cl)c2)cc1 183533 NDLJTESETNKRMP-LBPRGKRZSA-N 287.790 5.106 0 50 CKAA CSc1ccccc1C(=O)Nc1c(C)cccc1C(C)C 1057547 GLJYMDCUDMXTQQ-UHFFFAOYSA-N 299.439 5.093 0 50 CKAA Cc1cc(C)c(C(=S)Sc2ccccc2)c(C)c1 330153 UUNFXZWJURPWOT-UHFFFAOYSA-N 272.438 5.080 0 50 CKAA c1ccc(-c2ccc(-c3nc(-c4ccccc4)no3)cc2)cc1 2490092 WYDIHASABJESRY-UHFFFAOYSA-N 298.345 5.071 0 50 CKAA CCCCNCCCCCCOc1ccc(C(C)C)cc1 2897685 HUELMLVFBCTSSH-UHFFFAOYSA-N 291.479 5.139 0 50 CKAA CCCCCc1ccc(-c2cc(C)ccc2C(=O)O)cc1 205915069 FYROFMNUESXCTB-UHFFFAOYSA-N 282.383 5.093 0 50 CKAA c1ccc(-c2ccc(-c3ccc4ccccc4n3)cc2)cc1 1230368 KMRCHGVWLIWZTR-UHFFFAOYSA-N 281.358 5.569 0 50 CKAA Clc1ccc2c(c1)c1ccccc1n2Cc1ccccc1 2281119 ASOXGJARQSVGBM-UHFFFAOYSA-N 291.781 5.496 0 50 CKAA CC1=C(C)[C@@]2(Cl)C[C@@]3(C)C(C)=C(C)[C@@]3(C)C[C@]12Cl 169425235 QSAFXRFRAQGDED-FZKCQIBNSA-N 285.258 5.448 0 50 CKAA CC(C)c1cc(C(C)C)c(-c2ccccc2)c(C(C)C)c1 135996318 IJUJVDHUJHWQKP-UHFFFAOYSA-N 280.455 6.724 0 50 CKAA Cc1cccc(Cl)c1NC(=O)SCc1ccccc1 400371 DEDZJHOLBANNGD-UHFFFAOYSA-N 291.803 5.114 0 50 CKAA Clc1cccc(Nc2nc(-c3ccccc3)cs2)c1 1122746 IOSWOKMGZGLLLH-UHFFFAOYSA-N 286.787 5.207 0 50 CKAA CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)C(=O)O 71404880 PAHGJZDQXIOYTH-KSZLIROESA-N 298.511 6.146 0 50 CKAA endogenous,in-man c1ccc(CC(Cc2ccccc2)Cc2ccccc2)cc1 2173407 LWYFYULAXDMTQV-UHFFFAOYSA-N 286.418 5.331 0 50 CKAA biogenic c1ccc2cc(CNCc3ccc4ccccc4c3)ccc2c1 3846307 SIAVZWAYCUNWAB-UHFFFAOYSA-N 297.401 5.283 0 50 CKAA biogenic Cc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)cc1 13130220 MVNXSBSNUVMBEK-UHFFFAOYSA-N 290.391 5.267 0 50 CKAA C1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C1 2143286 WQHLKQYIBYUTOW-UHFFFAOYSA-N 294.397 6.085 0 50 CKAA Cc1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1 2568263 YXYUIABODWXVIK-UHFFFAOYSA-N 287.406 6.082 0 50 CKAA biogenic c1ccc(C2=Nc3ccccc3N[C@@H](c3ccccc3)C2)cc1 6896767 KLUUDQZFQBRKNI-HXUWFJFHSA-N 298.389 5.364 0 50 CKAA COC1=CC2=CC[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 43759974 JPXLBSACCQTJJU-UEDWAMCQSA-N 286.459 5.480 0 50 CKAA CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](CO)CC2)CC1 267331236 ZGQDWQYYUGUDAA-OPMHRUBESA-N 266.469 5.172 0 50 CKAA CC[C@H]1CCCCN1Cc1cccc(Oc2ccccc2)c1 1227988 LKYKKYHKDXTEJF-SFHVURJKSA-N 295.426 5.243 0 50 CKAA CC[C@@H]1CCCCN1Cc1cccc(Oc2ccccc2)c1 1227989 LKYKKYHKDXTEJF-GOSISDBHSA-N 295.426 5.243 0 50 CKAA c1ccc(C23CC4CC(C2)CC(c2ccccc2)(C4)C3)cc1 49135185 FLWCFYNNDXUQAK-UHFFFAOYSA-N 288.434 5.476 0 50 CKAA C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CCCC[C@]3(C)[C@H]1CC2 8217233 QZLYKIGBANMMBK-UGCZWRCOSA-N 260.465 5.809 0 50 CKAA biogenic,in-vitro C1=C[C@H](CC[C@@H]2C=Cc3ccccc32)c2ccccc21 71251141 CTWJQOQFTNPBCX-HDICACEKSA-N 258.364 5.388 0 50 CKAA CC/C=C\C=C\C=C\C=C/CCCCCCCC(=O)O 3789769 IJTNSXPMYKJZPR-ZSCYQOFPSA-N 276.420 5.437 0 50 CKAA in-vitro CCCCCCC(=O)CCC[C@H](C)CCCC(C)C 4578307 KHTCFGAGGCGUBB-QGZVFWFLSA-N 268.485 6.159 0 50 CKAA CC(C)c1ccccc1NC(=O)c1csc2c1CCCC2 2764794 VSEYYGHPVUEZJD-UHFFFAOYSA-N 299.439 5.003 0 50 CKAA c1cc2ccc1CCCCC1CCC(CCCC2)CC1 71782870 PVXUETXIXGEKLI-UHFFFAOYSA-N 270.460 5.932 0 50 CKAA CCCCCCOc1ccc(N)cc1OCCCCCC 4774847 HXFUWTQOKBYORS-UHFFFAOYSA-N 293.451 5.187 0 50 CKAA CCC[C@H]1CC[C@H]([C@H]2CC[C@@H](c3ccc(C)cc3)CC2)CC1 1857777607 SDESCXGEQILYTQ-ZULOPVSISA-N 298.514 6.875 0 50 CKAA C[C@H]1CC[C@H](C)P1CCP1[C@@H](C)CC[C@@H]1C 2572356 IRCDUOCGSIGEAI-XUXIUFHCSA-N 258.326 5.092 0 50 CKAA CCCCN(CCCC)C(=O)Nc1ccc(C)c(Cl)c1 2161732 OMASQHUUTHNKFZ-UHFFFAOYSA-N 296.842 5.083 0 50 CKAA CC[C@@H](C(=O)Nc1c(C)cccc1C(C)C)c1ccccc1 6121829 GYRSLUALMGEAOR-QGZVFWFLSA-N 295.426 5.251 0 50 CKAA Cc1cc(C)c(C)c(CCc2c(C)c(C)cc(C)c2C)c1C 71785194 QCSYINRARAPGMA-UHFFFAOYSA-N 294.482 5.939 0 50 CKAA COc1ccc2c3c(ccc2c1)[C@H]1CC[C@H](C)[C@@]1(C)CC3 71785240 CZFSAKQUVJCCQO-CJMONDIMSA-N 280.411 5.314 0 50 CKAA Cc1ccc(SCC2CC(OCc3ccccc3)C2)cc1 601014261 CVJUGFXGLYAVGI-UHFFFAOYSA-N 298.451 5.083 0 50 CKAA c1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1 157317 UVGPELGZPWDPFP-UHFFFAOYSA-N 262.308 5.271 0 50 CKAA in-vitro C[C@H](C=C(c1ccccc1)c1ccccc1)c1ccccc1 3131040 JHWLBELAPPNSJH-GOSISDBHSA-N 284.402 5.922 0 50 CKAA O=C(CC1CCCCC1)Nc1ccccc1-c1ccccc1 1145331 KVFSRDODPVIDJD-UHFFFAOYSA-N 293.410 5.263 0 50 CKAA Cc1oc(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2 4006720 WJNRRRYFIDMPLZ-UHFFFAOYSA-N 293.410 5.118 0 50 CKAA CC[C@H](C)c1ccccc1NC(=O)c1ccc(C)c(C)c1 568775 QIRNWCATVWPBMW-ZDUSSCGKSA-N 281.399 5.069 0 50 CKAA CCCc1ccc(-c2ccc(Br)s2)s1 168456241 WBAKUKCZSKYMKD-UHFFFAOYSA-N 287.247 5.192 0 50 CKAA CC(C)(C)c1cc(C(C)(C)C)c(CO)c(C(C)(C)C)c1 3107425 NERNMNDKVMHSKQ-UHFFFAOYSA-N 276.464 5.071 0 50 CKAA Clc1ccc(Sc2ccc(Br)cc2)cc1 1657322 BXTYODSDEPRLLJ-UHFFFAOYSA-N 299.620 5.254 0 50 CKAA c1ccc2cc(-c3cc4ccccc4s3)ccc2c1 1701868 VXNMJAGOXHIGRF-UHFFFAOYSA-N 260.361 5.722 0 50 CKAA biogenic C[C@@H](CC(c1ccccc1)c1ccccc1)N1CCCCC1 96026501 AEVKYUNBJONFHN-SFHVURJKSA-N 293.454 5.083 0 50 CKAA CC(=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 2169903 WHWDWIHXSPCOKZ-IAGOWNOFSA-N 268.485 6.015 0 50 CKAA biogenic,in-vitro Cc1ccc([C@H]2CC[C@H](C3CCC(=O)CC3)CC2)cc1 514251329 KPISRXVEAOLMIF-QAQDUYKDSA-N 270.416 5.028 0 50 CKAA CC[C@@H](C)c1ccc(NC(=O)/C=C/c2ccc(C)cc2)cc1 998152 MLWBBAPDPMDJEI-SCZPIIQISA-N 293.410 5.160 0 50 CKAA CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O 3870057 DTOSIQBPPRVQHS-IUQGRGSQSA-N 278.436 5.661 0 50 CKAA endogenous,in-man Cc1cc2ccc(-c3ccc4cc(Cl)ccc4c3)cn2c1 1875314955 BQAZMLWIUMYQFD-UHFFFAOYSA-N 291.781 5.721 0 50 CKAA COc1ccc(-c2cccc(-c3ccc(OC)cc3)c2)cc1 1484994 CNIVKSMELXXQAZ-UHFFFAOYSA-N 290.362 5.038 0 50 CKAA CC(C)(C)c1ccc(Cc2ccc(C(C)(C)C)cc2)cc1 1926207 KRMBVBPNWUBFBC-UHFFFAOYSA-N 280.455 5.872 0 50 CKAA Cc1ccc(C)c(-c2csc(Nc3ccccc3)n2)c1 3880292 WWFRSAPSDRZDLC-UHFFFAOYSA-N 280.396 5.171 0 50 CKAA c1ccc(C(CCCc2ccncc2)c2ccccc2)cc1 96027154 DCNWNVSCGMYPDJ-UHFFFAOYSA-N 287.406 5.236 0 50 CKAA CCC(CC)=C(c1ccc(OC)cc1)c1ccc(OC)cc1 4726853 OGSRSXNHMBXRPB-UHFFFAOYSA-N 296.410 5.326 0 50 CKAA COc1ccc2ccccc2c1[C@H](C)c1ccccc1 5374662 JTWXEEQZVDSHIJ-CQSZACIVSA-N 262.352 5.000 0 50 CKAA Cc1cc2c(o1)-c1c(oc3ccc(Cl)cc13)CC[C@@H]2C 68450 PNYZJUYQCXUZNB-VIFPVBQESA-N 286.758 5.704 0 50 CKAA biogenic C1=N/CCCCCCCCCCCC/N=C/c2ccc/1cc2 101018836 YAYWWJSNDWCXNA-KSTNYAOJSA-N 298.474 5.439 0 50 CKAA COc1ccc2ccccc2c1CNc1ccccc1Cl 279911 DSTSJFTWYZDLEK-UHFFFAOYSA-N 297.785 5.114 0 50 CKAA Brc1cc2[nH]c3ccccc3c2c2ccccc12 112974565 KNJJGSGPSKPDBR-UHFFFAOYSA-N 296.167 5.237 0 50 CKAA CC(C)(C)C(C)(C)c1ccc(C(C)(C)C(C)(C)C)nn1 2519433 VGSWGORAKWULHF-UHFFFAOYSA-N 276.468 5.124 0 50 CKAA COc1ccc(CCCCCCc2ccc(OC)cc2)cc1 1595847 ALPOVNVKRRSATH-UHFFFAOYSA-N 298.426 5.049 0 50 CKAA Cc1cc(C)c(C)c(-c2cc(C(C)(C)C)ccc2O)c1C 95631113 KPKXORAIZLGJKR-UHFFFAOYSA-N 282.427 5.590 0 50 CKAA in-vitro CCCC[C@@H](CC)Cc1ccsc1Br 95829825 VWIAAXXJIUXUEC-SNVBAGLBSA-N 275.255 5.270 0 50 CKAA in-vitro CCCCC[C@H]1O[C@H]1C/C=C\CCCCCCCC(=O)O 4726635 CCPPLLJZDQAOHD-GJGKEFFFSA-N 296.451 5.096 0 50 CKAA endogenous,in-man CCCCCC(=O)c1ccc(-c2cccs2)s1 2518794 PYTVDIHYITXCOD-UHFFFAOYSA-N 264.415 5.240 0 50 CKAA Clc1ccc(SC/C=C/c2ccccc2)cc1 3189981 QYRBZQGNYRVPPI-QPJJXVBHSA-N 260.789 5.146 0 50 CKAA ClC(=C(c1ccccc1)c1ccccc1)c1ccccc1 1586394 QEQFTTCZLHLKFX-UHFFFAOYSA-N 290.793 5.842 0 50 CKAA CC[C@](C)(O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 100941587 CVPIIXFZNPKANT-AABGKKOBSA-N 298.555 6.587 0 50 CKAA CCCCN(CCCC)C(=O)Nc1cc(Cl)ccc1C 2162006 XIAPXMNZZWNYJS-UHFFFAOYSA-N 296.842 5.083 0 50 CKAA CC[C@H](C)CCCCCCCCCCC(=O)OC 4556953 BJIUDNXPLSJWKE-HNNXBMFYSA-N 256.430 5.107 0 50 CKAA biogenic C[C@H](COc1ccc(-c2ccccc2)cc1)C1CCCC1 1875356583 RJIIMWRTUZTYIJ-MRXNPFEDSA-N 280.411 5.559 0 50 CKAA CC(C)(C)c1cc(C(C)(C)C)c(N=O)c(C(C)(C)C)c1 3847092 OSICDPWAPKXXHT-UHFFFAOYSA-N 275.436 5.977 0 50 CKAA biogenic,in-vitro C(=C/N(Cc1ccccc1)Cc1ccccc1)\c1ccccc1 67734481 YLABIYTVXBHXSD-WUKNDPDISA-N 299.417 5.360 0 50 CKAA CC1(C)[C@@H]2CC[C@]1(C)C1=C2[C@@H]2C(=C1)[C@]1(C)CC[C@@H]2CC1(C)C 248329922 DXWCJODTFXPUQI-DWMKVEFRSA-N 296.498 6.142 0 50 CKAA O=C(O)CCCCCCCCCCSc1ccccc1 3080782 BPYSWIMKOZCXIH-UHFFFAOYSA-N 294.460 5.374 0 50 CKAA O=C1CCCCCCCCCCCCCCCO1 3875762 LOKPJYNMYCVCRM-UHFFFAOYSA-N 254.414 5.005 0 50 CKAA biogenic,in-vitro CC(C)(C)CC(C)(C)Nc1cccc2ccccc12 167673126 XKSFSFANIIXMIA-UHFFFAOYSA-N 255.405 5.467 0 50 CKAA CC(C)(C)c1ccc(-c2nc(=S)c3c(o2)CCCC3)cc1 405044 MOUCSEOGADHMOO-UHFFFAOYSA-N 299.439 5.247 0 50 CKAA CCCCc1ccc(NC(=O)Nc2ccc(CC)cc2)cc1 2165465 JNQORZWTXJFQQH-UHFFFAOYSA-N 296.414 5.236 0 50 CKAA C1CCC(C2(C3CCCCC3)[C@H]3CCCC[C@@H]32)CC1 3132619 BIWYPJVIZZDWME-ROUUACIJSA-N 260.465 5.953 0 50 CKAA Cc1c(C(C)C)cc(C(C)C)cc1C1O[C@H](C)[C@@H](C)O1 392616 XNWWGQRTIVXFKO-ZIAGYGMSSA-N 276.420 5.064 0 50 CKAA c1ccc(-c2ccc(-c3nccc4ccccc34)cc2)cc1 2173254 VASIFKDQQVGWTL-UHFFFAOYSA-N 281.358 5.569 0 50 CKAA COc1ccc(-c2ccccc2)cc1N[C@@H]1CCC[C@H](C)C1 2465786 QBWVIRMQTUBLOI-MAUKXSAKSA-N 295.426 5.353 0 50 CKAA Cc1ccccc1[C@H]1C=C(c2ccccc2)Oc2ccccc21 3125071 DBFMLAFHNNRIKA-HXUWFJFHSA-N 298.385 5.560 0 50 CKAA CCCCP(=O)(CCCC)Cc1ccccc1NC 2758556 PYFREELZRRZRQB-UHFFFAOYSA-N 281.380 5.192 0 50 CKAA Cc1ccccc1Nc1c(Cl)c(C)nc(C)c1Cl 2529554 XZJRXSBGOXKIDK-UHFFFAOYSA-N 281.186 5.057 0 50 CKAA CCCCCC[C@H](O)CCCCCCCCCCCO 4416057 KHLCTMQBMINUNT-SFHVURJKSA-N 286.500 5.211 0 50 CKAA biogenic CC/C=C\C=C\C=C\C=C/CCCCCCCC(=O)OC 38683897 JOSZZTLGHRSLOI-CXSCBKOLSA-N 290.447 5.525 0 50 CKAA in-vitro CC1(C)[C@@H]2C(c3ccccc3)=CC=C(c3ccccc3)[C@H]21 101036456 NIUSYCZIQLCVOY-WOJBJXKFSA-N 272.391 5.439 0 50 CKAA S=C(SCc1ccccc1)SCc1ccccc1 1665400 LAKYXBYUROTWBI-UHFFFAOYSA-N 290.478 5.138 0 50 CKAA CCCCC1CCC(C(=O)Nc2ccc(C)cc2C)CC1 2866553 RSAVZSYMZWYYPE-UHFFFAOYSA-N 287.447 5.239 0 50 CKAA CC[Si](CC)(CC)c1ccccc1-c1ccccc1 169818719 PBDARTUSQPVFQI-UHFFFAOYSA-N 268.476 5.069 0 50 CKAA CCSc1cccc(N[C@H](C)[C@@H]2CCC(C)=C(C)C2)c1 2325817718 PQZDHBIHCZUJCO-HZPDHXFCSA-N 289.488 5.736 0 50 CKAA CCCC[C@H]1CC[C@H](c2ccc(Br)cc2)CC1 248263281 NFLACFCPGPQOFJ-HDJSIYSDSA-N 295.264 5.913 0 50 CKAA CC[C@@H]1Nc2ccc(C)cc2[C@@H](Nc2ccc(C)cc2)[C@H]1C 4713903 KPYCVMHJVPEANK-QSFXBCCZSA-N 294.442 5.297 0 50 CKAA C1=C2C(=CC1=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2C1 101004171 HBBHDAQQALSQAR-OALUTQOASA-N 296.413 5.785 0 50 CKAA c1ccc2c(Nc3nccc4ccccc34)cccc2c1 390462 SOSNWUXFTFJKDI-UHFFFAOYSA-N 270.335 5.132 0 50 CKAA CCCCCC1CCC(C2CCC(CO)CC2)CC1 55167858 ZGQDWQYYUGUDAA-UHFFFAOYSA-N 266.469 5.172 0 50 CKAA CC(C)c1ccc(CSCc2nc3ccccc3[nH]2)cc1 104813 UAJNOGPSRHVLRD-UHFFFAOYSA-N 296.439 5.120 0 50 CKAA Clc1ccc(-c2cc3ccccc3nc2Cl)cc1 169976 CWVUGRRNPKOWFB-UHFFFAOYSA-N 274.150 5.209 0 50 CKAA C1=C(c2ccccc2)C(c2ccccc2)(c2ccccc2)OC1 1712939 KMSWVYLXOSDOKN-UHFFFAOYSA-N 298.385 5.044 0 50 CKAA Cc1ccc(SCCSc2ccc(C)cc2)cc1 1641094 XBUYYHDXYKTSGT-UHFFFAOYSA-N 274.454 5.188 0 50 CKAA CCCCc1ccc(Nc2nccc3ccccc23)cc1 3953789 NAESILSZBYVTSN-UHFFFAOYSA-N 276.383 5.321 0 50 CKAA O=Cc1ccc(-c2ccc(-c3cccs3)s2)s1 9880 PMPDDPJYARBNGV-UHFFFAOYSA-N 276.407 5.018 0 50 CKAA biogenic S=C(c1ccccc1)N(c1ccccc1)C1CCCCC1 409908 MZZTXPDAMPFVTH-UHFFFAOYSA-N 295.451 5.201 0 50 CKAA CC(C)c1ccc(Nc2ccc(C3CCCCC3)cc2)cc1 12649552 UXZMIAMPVHCAIH-UHFFFAOYSA-N 293.454 6.601 0 50 CKAA Brc1cccc(/C=C/C=C/c2ccccc2)c1 2022978 GUXYEAAAXSXYHR-LUZURFALSA-N 285.184 5.176 0 50 CKAA Cc1ccc(-c2nc(Nc3ccccc3F)sc2C)cc1 197372 QAAUIMCGJGUODO-UHFFFAOYSA-N 298.386 5.310 0 50 CKAA CCOc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C 2824557 XZVQFDAYAPEPNS-UHFFFAOYSA-N 297.785 5.262 0 50 CKAA Cc1ccc(N(c2ccc(C)cc2)c2ccc(F)cc2)cc1 2903414 JUOOLRVDHMWLDC-UHFFFAOYSA-N 291.369 5.912 0 50 CKAA c1ccc(-c2cc(NC3CCCC3)c3ccccc3n2)cc1 5738422 TTZUIZKAHZQBCJ-UHFFFAOYSA-N 288.394 5.256 0 50 CKAA CCCC1(OC(=O)Nc2ccc(Cl)cc2)CCCCC1 198213 GGQFQBHYHLSAQK-UHFFFAOYSA-N 295.810 5.392 0 50 CKAA CC(C)c1cc(C(C)(C)C)[s+]c(C(C)(C)C)c1 5285154 LQMHQOWUHHWFPP-UHFFFAOYSA-N 251.459 5.748 0 50 CKAA CSC1=N[C@@]2(C)CCCC[C@@H]2c2c1ccc1ccccc21 105445 IRVMDJVQMGWFTB-APWZRJJASA-N 295.451 5.379 0 50 CKAA CC(C)=CCC/C(C)=C/CC[C@H](C)CCSCC(=O)O 27643811 WOQGETCAETYBTQ-LRQZKABGSA-N 298.492 5.303 0 50 CKAA in-vitro Cc1ccc2ccccc2c1Cc1c(C)ccc2ccccc12 71787067 XOFNVNMIWHHRKU-UHFFFAOYSA-N 296.413 6.201 0 50 CKAA CC(C)n1cc(-c2ccc(F)cc2)c2ccccc21 156443 ZDZJOIIBECYKAJ-UHFFFAOYSA-N 253.320 5.028 0 50 CKAA in-vitro CC[C@@H](C)c1ccc(NCCC(=O)c2ccc(F)cc2)cc1 2519777 TZSKLNUXUMFQGA-CQSZACIVSA-N 299.389 5.024 0 50 CKAA C=Cc1ccc(OCCCCOc2ccc(C=C)cc2)cc1 2541796 RAPXVKLHABTPOM-UHFFFAOYSA-N 294.394 5.211 0 50 CKAA CCC[C@H](C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 443503 FUXQDEHWSRDVHV-ZETCQYMHSA-N 294.609 5.022 0 50 CKAA CC[C@@H](C)n1c(/C=C/c2ccccc2)nc2ccccc21 4818821 PDYGKSNWAOFRLV-SZGUKTLCSA-N 276.383 5.178 0 50 CKAA Cc1ccc(C(c2ccc(C)cc2)c2ccc(C)cc2)cc1 71782979 WYGIWVCWYKSYOE-UHFFFAOYSA-N 286.418 5.792 0 50 CKAA Clc1ccc(-c2cc3ccccc3[nH]2)c(Cl)c1 1519028 ZFEKXOOYILRYEW-UHFFFAOYSA-N 262.139 5.142 0 50 CKAA O=C1C[C@@H](c2ccccc2)Cc2ccc(-c3ccccc3)cc21 45069610 DXQQXQHQYOBIFF-FQEVSTJZSA-N 298.385 5.266 0 50 CKAA CC(C)(C)c1ccc(Cc2ccc(Cl)cc2)cc1 2143160 WHCVNWPTCBCRPD-UHFFFAOYSA-N 258.792 5.228 0 50 CKAA C[C@H](Sc1nc2cc(Cl)ccc2[nH]1)c1ccccc1 8996934 NRRWKNZGTRQAFO-JTQLQIEISA-N 288.803 5.070 0 50 CKAA CCCCOc1ccc(-c2ccc(OCCCC)cc2)cc1 2522817 IBCVAKLNEYUUBM-UHFFFAOYSA-N 298.426 5.711 0 50 CKAA in-vitro CCCCCn1ccc(C(=O)c2cccc3ccccc23)c1 13858625 VPBJQDBKZSHCPC-UHFFFAOYSA-N 291.394 5.063 0 50 CKAA in-vitro CCCCC[C@H]1CC[C@H](C2CCC(=O)CC2)CC1 100019070 OZLFNAZSDVXEFU-GASCZTMLSA-N 250.426 5.132 0 50 CKAA CCCC[C@H](c1ccncc1)[C@H](CCCC)c1ccncc1 263620186 QVSDFKJROOEBCK-WOJBJXKFSA-N 296.458 5.724 0 50 CKAA CCCc1ccc(C(=O)c2ccc(Cl)c(Cl)c2)cc1 4254795 CAOMLNZLMSYKDW-UHFFFAOYSA-N 293.193 5.177 0 50 CKAA Oc1cc(Cl)c2oc(Cc3ccccc3)cc2c1Cl 4760964 VCOSSJNZBJGKEN-UHFFFAOYSA-N 293.149 5.036 0 50 CKAA C/C(=C/C(c1ccccc1)c1ccccc1)c1ccccc1 71775032 SVCQACXTOKYGGS-ZCXUNETKSA-N 284.402 5.922 0 50 CKAA Cc1cccc2c(-c3ccc4ccc(Cl)cc4n3)c[nH]c12 1875391407 VITKZOZXEKCBMJ-UHFFFAOYSA-N 292.769 5.345 0 50 CKAA C[C@@H]1CCCCC1=C(c1ccccc1)c1ccccc1 71771710 HEXRSZKHDIFUOM-MRXNPFEDSA-N 262.396 5.699 0 50 CKAA c1ccc2c3c(ccc2c1)CCc1ccc2ccccc2c1-3 2159495 AHFNMUAMYYFEGH-UHFFFAOYSA-N 280.370 5.759 0 50 CKAA Clc1ccc(Cl)c(-c2cccc(Cl)c2Cl)c1 2526154 ALDJIKXAHSDLLB-UHFFFAOYSA-N 291.992 5.967 0 50 CKAA biogenic,in-vitro C1C[C@@H]2C[C@@H]([C@H]3C[C@@H]4CC[C@@H]5CC[C@@H]3[C@@H]45)[C@H]3CC[C@H]1[C@@H]23 253595381 CQRFEJAMJYVOIJ-BXTQGITHSA-N 270.460 5.131 0 50 CKAA CC1(C)CC[C@@H]2c3ccccc3N[C@@H]3C(C)(C)C=C1[C@@]23C 12384475 FMAZQUKESDQLRE-WIBUTAKZSA-N 281.443 5.357 0 50 CKAA CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC 12405245 DVWSXZIHSUZZKJ-YSTUJMKBSA-N 292.463 5.749 0 50 CKAA biogenic,in-vitro C(=C/c1ccccc1OCc1ccccc1)\c1ccccc1 143461050 VZCNWMWHGKPSSK-FOCLMDBBSA-N 286.374 5.436 0 50 CKAA Clc1ccc(CSc2ccc(Cl)cc2)cc1 1665397 ZHLKXBJTJHRTTE-UHFFFAOYSA-N 269.196 5.286 0 50 CKAA biogenic,in-vitro Cc1cc(C(C)(CC(C)C)c2ccc(O)c(C)c2)ccc1O 1699286 RRTAHSFLJWLXKL-UHFFFAOYSA-N 298.426 5.067 0 50 CKAA c1ccc(C2=NN(c3ccccc3)[C@@H](c3ccccc3)C2)cc1 3898320 FGCZQOHSWGMVPN-OAQYLSRUSA-N 298.389 5.042 0 50 CKAA Cc1cc(C)c(SC(=S)c2cccs2)c(C)c1 330246 JHDZAKAEZOEYPA-UHFFFAOYSA-N 278.467 5.141 0 50 CKAA Cc1ccc(Nc2nc(-c3ccccc3)c(C)s2)cc1 447185 ZTWIJEFXJMYUFA-UHFFFAOYSA-N 280.396 5.171 0 50 CKAA C/C=C/CCCN1Cc2ccccc2-c2ccccc21 2325817597 DYCJZVZWUPNOIN-NSCUHMNNSA-N 263.384 5.030 0 50 CKAA CC(=O)c1c(C)nc2ccccc2c1-c1ccc(Cl)cc1 264264 ZIPDIEUWGBBHFA-UHFFFAOYSA-N 295.769 5.066 0 50 CKAA CC[C@H](C)C[C@](C)(CC)c1cc(Cl)c(O)c(Cl)c1 2332879098 PLORVJMTWBGSKO-BONVTDFDSA-N 289.246 5.803 0 50 CKAA c1ccc(-c2oc(-c3ccccc3)c3ccccc23)cc1 1037072 ZKSVYBRJSMBDMV-UHFFFAOYSA-N 270.331 5.767 0 50 CKAA in-vitro CCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1 1598404 LELQMXQCPHFHED-UHFFFAOYSA-N 262.437 5.579 0 50 CKAA Fc1ccc(N(c2ccccc2)c2ccccc2)cc1 166753934 LQDQVCOHANBTIC-UHFFFAOYSA-N 263.315 5.296 0 50 CKAA C1=C(c2ccccc2)[C@@H]2CC=C(c3ccccc3)[C@@H]2C1 1042140 IEWYLVULSUMUEM-PMACEKPBSA-N 258.364 5.193 0 50 CKAA OC(C1CCCCC1)(C1CCCCC1)C1CCCCC1 1728654 MRGVKQSSSOCONZ-UHFFFAOYSA-N 278.480 5.458 0 50 CKAA FC(F)(F)Sc1ccc(Oc2ccccc2)cc1 198645417 ADYYHQIPQJIZQM-UHFFFAOYSA-N 270.275 5.091 0 50 CKAA Cc1cc(C)c(NC(=O)Nc2ccc(C(C)C)cc2)c(C)c1 392901 AIXXMRMFGDDTCJ-UHFFFAOYSA-N 296.414 5.379 0 50 CKAA C(=C(c1ccccc1)c1ccccc1)c1ccccc1 1758809 MKYQPGPNVYRMHI-UHFFFAOYSA-N 256.348 5.276 0 50 CKAA biogenic,in-vitro CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC 4529320 JFRWATCOFCPIBM-JPFHKJGASA-N 292.463 5.749 0 50 CKAA in-vitro C1=C(c2ccccc2)[C@H]2C=C(c3ccccc3)[C@@H]1CC2 71772141 BDYBOFJAEBJDMI-QZTJIDSGSA-N 258.364 5.193 0 50 CKAA C1=CC23C=CCC2(C1)CCC12CC=CC1(C=CC2)CC3 71786483 JNXAWEAPZVECFM-UHFFFAOYSA-N 264.412 5.346 0 50 CKAA Cc1cc(C)c(CSCC[Si](C)(C)C)c(C)c1 725246307 UEHSCBZCXYUITB-UHFFFAOYSA-N 266.526 5.183 0 50 CKAA CCCC[C@H](CC)CC[C@@H](O)CCC(CC)CC 1711294 NWDHHLKROQOLMQ-IRXDYDNUSA-N 256.474 5.560 0 50 CKAA biogenic,in-vitro CC(C)CCCCCCCCCCCCCCCC(=O)O 4557062 YETXGSGCWODRAA-UHFFFAOYSA-N 298.511 6.579 0 50 CKAA endogenous,in-man c1ccc(C2=Nc3ccccc3N[C@H](c3ccccc3)C2)cc1 6896749 KLUUDQZFQBRKNI-FQEVSTJZSA-N 298.389 5.364 0 50 CKAA CCCCC1([C@H]2CC[C@H](CCC)CC2)CCCCC1 263619654 ZUMATORKAUYNLJ-IYARVYRRSA-N 264.497 6.734 0 50 CKAA CC1=CCC=C(C)CCC=C(C)CC[C@H](C(C)C)C=C1 253673146 DMHADBQKVWXPPM-HXUWFJFHSA-N 272.476 6.618 0 50 CKAA in-vitro CC[C@@H](C)c1ccc(NC(=O)c2cc3ccccc3o2)cc1 359344 PXXHSLFYUPGYGA-CYBMUJFWSA-N 293.366 5.199 0 50 CKAA Cc1cc(C)c(NC(=O)c2ccc3ccccc3c2)c(C)c1 1008342 XQBUYGZGTKHTNJ-UHFFFAOYSA-N 289.378 5.017 0 50 CKAA Cc1cc(C)c2nc(-c3ccccc3)cc(Cl)c2c1 36075419 MCCJMSALUBTGDI-UHFFFAOYSA-N 267.759 5.172 0 50 CKAA in-vitro Cc1c[nH]c2nccc(-c3ccc4oc5ccccc5c4c3)c12 2325860996 BOJNTYCDPXYKIV-UHFFFAOYSA-N 298.345 5.438 0 50 CKAA C1C[C@H]2CC[C@@H]3C[C@@H]([C@H]4C[C@@H]5CC[C@@H]6CC[C@@H]4[C@@H]56)[C@H]1[C@@H]23 230116153 CQRFEJAMJYVOIJ-CAWKPWIUSA-N 270.460 5.131 0 50 CKAA CC1(C)CCC[C@@]2(C)C1=CC[C@@H]1[C@H]3CCC[C@]3(C)CC[C@H]12 253597616 RAYCKELWUDCADQ-DWMOBHETSA-N 286.503 6.366 0 50 CKAA CC(C)(C)c1cc(C2CCCCC2)cc(C(C)(C)C)c1O 1653048 CDSVIAVJONAPBL-UHFFFAOYSA-N 288.475 6.035 0 50 CKAA Cc1cccc(C(C)C)c1NC(=O)c1cc2ccccc2o1 140404 PSRVUVUMKSULAL-UHFFFAOYSA-N 293.366 5.117 0 50 CKAA CC(C)SCCCCCOc1ccc2ccccc2c1 2880465 NJZJGMRWNDZMQM-UHFFFAOYSA-N 288.456 5.531 0 50 CKAA Cc1ccc(C(C)(C)C[C@H](C)N[C@@H]2CCC[C@@H](C)[C@@H]2C)o1 16677700 PGLKZBJSZVVTME-YQFWSFKMSA-N 291.479 5.059 0 50 CKAA C1=C(c2ccccc2)[C@@H]2C=C(c3ccccc3)[C@H]1CC2 71772143 BDYBOFJAEBJDMI-ROUUACIJSA-N 258.364 5.193 0 50 CKAA in-vitro Cc1ccccc1P(C1CCCCC1)C1CCCCC1 71775077 MKHYBAIPMJGEQO-UHFFFAOYSA-N 288.415 5.768 0 50 CKAA O=C(/C=C/c1ccccc1)Nc1ccc(-c2ccccc2)cc1 1510387 GMQJZBXEWAGJGQ-LFIBNONCSA-N 299.373 5.006 0 50 CKAA CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 2039214 LGZZJTIUEJNNKV-UHFFFAOYSA-N 296.433 5.676 0 50 CKAA CCCCCC[C@](C)(Sc1ccccc1)C(C)=O 45074604 PLSRHMUPDIBMNR-INIZCTEOSA-N 264.434 5.097 0 50 CKAA CCSc1cccc(N[C@@H](C)[C@H]2CCC(C)=C(C)C2)c1 2325817717 PQZDHBIHCZUJCO-HOTGVXAUSA-N 289.488 5.736 0 50 CKAA Cc1c(Cl)cccc1NC(=O)c1ccc(C(C)C)cc1 476523 XFCHTXDCPDALKO-UHFFFAOYSA-N 287.790 5.024 0 50 CKAA c1ccc(-c2ccc(-c3cc4ccccc4[nH]3)cc2)cc1 1519040 IZQXDFSSLHWRBK-UHFFFAOYSA-N 269.347 5.502 0 50 CKAA CCCCC(CCCC)(CCCC)c1ccncc1 8701011 UHZBGMXRTZWCPC-UHFFFAOYSA-N 261.453 5.890 0 50 CKAA Cc1ccc(N2c3ccccc3Sc3ccccc32)cc1 2066769 HILKMMJGDLHRTI-UHFFFAOYSA-N 289.403 5.929 0 50 CKAA c1ccc2c3c(ccc2c1)N[C@@H](c1ccncc1)C1=C3CCC1 1441023 OMTDOQYEDKSRSN-NRFANRHFSA-N 298.389 5.339 0 50 CKAA C=CCCCC1(CCCC=C)CC/C(=C\OC(C)C)C1=O 43762900 NILKRUBBPARBCZ-BMRADRMJSA-N 290.447 5.357 0 50 CKAA Clc1ccc(-c2nc3cnc4ccccc4c3s2)cc1 5173930 RGEQKZOUKOZCIV-UHFFFAOYSA-N 296.782 5.165 0 50 CKAA CC(C)(C)c1ccc2[nH]c3ccc(C(C)(C)C)cc3c2c1 2580729 OYFFSPILVQLRQA-UHFFFAOYSA-N 279.427 5.916 0 50 CKAA in-vitro CC(C)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1 106494 YVKOKRXHGWUJJL-UHFFFAOYSA-N 288.778 5.107 0 50 CKAA Cc1cc(C)c(CCc2c(C)cc(C)cc2C)c(C)c1 1664104 TUIQGWQRVMJCAK-UHFFFAOYSA-N 266.428 5.322 0 50 CKAA CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O 12954494 WBHHMMIMDMUBKC-QJWNTBNXSA-N 298.467 5.079 0 50 CKAA endogenous,in-man O=C1CCCCc2c1[nH]c1ccc(C3CCCCC3)cc21 212968 BLGWUEOLABGLCE-UHFFFAOYSA-N 281.399 5.125 0 50 CKAA Clc1c(Cl)c(Cl)c2ccccc2c1Cl 394777 NAQWICRLNQSPPW-UHFFFAOYSA-N 265.954 5.453 0 50 CKAA CCCC[C@H](CC)CP(=O)(O)C[C@H](CC)CCCC 34109998 KZIUWSQALWALJH-IYBDPMFKSA-N 290.428 5.690 0 50 CKAA Cc1ccc2ccc(-c3c[nH]c4c(C)c(F)ccc34)nc2c1 1875390145 XEBBAAYVFNQPPA-UHFFFAOYSA-N 290.341 5.139 0 50 CKAA O=C1CCCCCCCC=CCCCCCCC1 255287266 ZKVZSBSZTMPBQR-UHFFFAOYSA-N 250.426 5.587 0 50 CKAA C/C(=C\CO)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 3861088 BOTWFXYSPFMFNR-NBOAAFDKSA-N 296.539 6.364 0 50 CKAA biogenic,in-vitro Cc1ccc(C)c(Nc2cc(C)nc3c(C)cccc23)c1 4894788 NBBKKCVRUHUZPF-UHFFFAOYSA-N 276.383 5.212 0 50 CKAA Cc1cccc(-c2nc3ccccc3n2Cc2ccccc2)c1 1128734 MEIUBTSYVGSAPB-UHFFFAOYSA-N 298.389 5.060 0 50 CKAA Cc1cccc(C(C)C)c1NC(=O)c1ccccc1Cl 136846 VNKNYKRFGKFCRJ-UHFFFAOYSA-N 287.790 5.024 0 50 CKAA CC1(C)CCC[C@@]2(C)C1=CC[C@@H]1[C@H]3CCC[C@@]3(C)CC[C@H]12 248032881 RAYCKELWUDCADQ-NXWJKSKQSA-N 286.503 6.366 0 50 CKAA Cc1ccccc1CN[C@H](CC(C)C)c1ccccc1C 2325841726 DXWLLIRHSVGOLM-HXUWFJFHSA-N 281.443 5.180 0 50 CKAA Cc1cc(Nc2ccc(Cl)cc2)c2cccc(C)c2n1 112329 JLLBMUMIKLFEPN-UHFFFAOYSA-N 282.774 5.249 0 50 CKAA c1cc(OC2CCCCC2)ccc1OCCCC1CCC1 1875357583 MNULWWLHYDUZJA-UHFFFAOYSA-N 288.431 5.357 0 50 CKAA CC/C(=C(/CC)c1ccc(OC)cc1)c1ccc(OC)cc1 1481780 VQOAQMIKPYNCMV-FMQUCBEESA-N 296.410 5.435 0 50 CKAA in-vitro CCN1c2ccccc2-c2c(ssc2=S)C1(C)C 2070218 MVPLBENJKVAOAJ-UHFFFAOYSA-N 293.482 5.281 0 50 CKAA CCC1CCC(c2ccc(Br)cc2)CC1 49588472 UZNPLXSOLSAKGB-UHFFFAOYSA-N 267.210 5.133 0 50 CKAA in-vitro Clc1ccc2c(c1)c1ccccc1n2-c1ccccc1 13385797 IAEOXJHYJSFHFY-UHFFFAOYSA-N 277.754 5.437 0 50 CKAA Cc1cccc(SC(=O)Nc2cccc(Cl)c2C)c1 400222 UOGDORISNLSAFP-UHFFFAOYSA-N 291.803 5.281 0 50 CKAA CC[C@@H](C)c1ccc(NC(=O)c2ccccc2Cl)cc1 304695 VEBTYOILZJBGME-GFCCVEGCSA-N 287.790 5.106 0 50 CKAA Cc1c(C(C)C)cc(C(C)C)cc1C1O[C@@H](C)[C@H](C)O1 392615 XNWWGQRTIVXFKO-KBPBESRZSA-N 276.420 5.064 0 50 CKAA O=C(/C=C/c1ccccc1)N(c1ccccc1)c1ccccc1 2172820 GCTCULHQKVKNJT-WUKNDPDISA-N 299.373 5.065 0 50 CKAA CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1 2569459 BUOWTUULDKULFI-UHFFFAOYSA-N 269.226 5.044 0 50 CKAA in-vitro Cc1ccc2c(c1)c1ccccc1n2Cc1ccccc1 146995131 ATUTYVNSFFOHBB-UHFFFAOYSA-N 271.363 5.151 0 50 CKAA Fc1cccc(N(c2ccccc2)c2ccccc2)c1 439187 IKOYONVNZALNOS-UHFFFAOYSA-N 263.315 5.296 0 50 CKAA ClC1(c2ccccc2)c2ccccc2Oc2ccccc21 4280921 HTGMODSTGYKJDG-UHFFFAOYSA-N 292.765 5.323 0 50 CKAA C[C@H](O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 71771341 ZASGMSRWMVRTPS-REOHCLBHSA-N 294.392 5.007 0 50 CKAA Clc1ccc(Oc2ccc(NC[C@@H]3C=CCC3)cc2)cc1 2325864721 YAQJYQOGASJQSU-CQSZACIVSA-N 299.801 5.510 0 50 CKAA CC(C)/C=C1\CC[C@H]1Nc1ccc(C2CCCCC2)nc1 2325826848 OJJRKNQSHPRYDJ-APEZIOSESA-N 284.447 5.286 0 50 CKAA COc1ccc(-c2cc(C(C)(C)C)nc(C(C)(C)C)c2)cc1 3107451 GKYUXBSSPYEJHH-UHFFFAOYSA-N 297.442 5.352 0 50 CKAA CCCCCCc1ccc(-c2cccs2)s1 2548322 NUONHINJVGHSCL-UHFFFAOYSA-N 250.432 5.599 0 50 CKAA Clc1cccc(Nc2nc(-c3cccs3)cs2)c1 2859449 KBWSTGHOCYFVTO-UHFFFAOYSA-N 292.816 5.269 0 50 CKAA CC[C@H](C)c1ccccc1NC(=O)c1cc2ccccc2o1 465083 FGBIUVYJVHGHRY-ZDUSSCGKSA-N 293.366 5.199 0 50 CKAA C1=CC=C(c2ccccc2)[C@@H]2C[C@@H]2C(c2ccccc2)=C1 71785425 GKYNTMZXKLKKBB-OYRHEFFESA-N 270.375 5.360 0 50 CKAA Cc1ccc2c(c1)sc1nc(-c3ccccc3Cl)cn12 433077 ZTPJZBIKGHREGI-UHFFFAOYSA-N 298.798 5.178 0 50 CKAA CCC1=C[C@H](C)CC1(c1ccccc1)c1ccccc1 86032448 KWTIMZBOFKMMNL-INIZCTEOSA-N 262.396 5.349 0 50 CKAA Cc1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1 2999006 UVRYQXVGHZOOQP-UHFFFAOYSA-N 296.373 5.272 0 50 CKAA Fc1c2cccc1CSCc1ccc(cc1)CSC2 4533090 KULJGBGLNPIAHO-UHFFFAOYSA-N 290.428 5.006 0 50 CKAA CCCCC/C=C\C/C=C\CCCCCCCC(N)=O 8689950 SFIHQZFZMWZOJV-HZJYTTRNSA-N 279.468 5.285 0 50 CKAA in-vitro O=C(Cc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 32178776 QKJIFHFYZXQGIA-UHFFFAOYSA-N 299.584 5.072 0 50 CKAA CC(C)=C1[C@H]2C=C[C@H]1c1cc3c(cc12)[C@H]1C=C[C@H]3C1=C(C)C 101016432 RCZIGGIOCBOELC-RUPPMWDTSA-N 286.418 5.861 0 50 CKAA CC(C)=C1CC[C@@](C(=O)c2ccccc2)([Si](C)(C)C)C1 169831917 YQJPIDBXTGINGE-GOSISDBHSA-N 286.491 5.468 0 50 CKAA CC(C)SC(=O)Nc1cc(Cl)c(Cl)cc1Cl 398026 VLCNOABTKQFARI-UHFFFAOYSA-N 298.622 5.320 0 50 CKAA CC1(C)[C@H]2C(c3ccccc3)=CC=C(c3ccccc3)[C@@H]21 101036452 NIUSYCZIQLCVOY-PMACEKPBSA-N 272.391 5.439 0 50 CKAA C[C@](Cc1ccccc1)(c1ccccc1)[Si](C)(C)C 169831318 LFNCMPZXHPOMCR-SFHVURJKSA-N 268.476 5.064 0 50 CKAA Cc1cc(Sc2ccc(Cl)cc2)nc2ccccc12 124597 AQVQXFBJVMIKBH-UHFFFAOYSA-N 285.799 5.348 0 50 CKAA Cc1cccc(Nc2nc(-c3ccccc3)c(C)s2)c1 447149 NVFXRKWHGXQWEB-UHFFFAOYSA-N 280.396 5.171 0 50 CKAA Cc1ccccc1N[C@@H]1CC2=C(CC1(C)C)C(C)(C)CCC2 1228759 GCYMSTWYYJVWOD-LJQANCHMSA-N 297.486 6.102 0 50 CKAA CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)C(=O)O 5758922 PAHGJZDQXIOYTH-RCCFBDPRSA-N 298.511 6.146 0 50 CKAA endogenous,in-man Brc1ccc2c3c(cccc13)-c1ccccc1-2 59268724 WCXFCLXZMIFHBU-UHFFFAOYSA-N 281.152 5.250 0 50 CKAA c1ccc(N(c2ccccc2)c2ccc3ccccc3c2)cc1 1670130 VWYDYNGPYMOCMD-UHFFFAOYSA-N 295.385 6.310 0 50 CKAA in-vitro CCCC/C=C/C=C\C=C/CCCCCCCC(=O)O 17104592 CUXYLFPMQMFGPL-UICLQWDOSA-N 278.436 5.661 0 50 CKAA biogenic,in-vitro C[C@]1(O)C[C@@]23C=CC[C@]2(CCCCCCCCCC3)C1 216483878 JWKAJQXGPNNIKT-IPMKNSEASA-N 276.464 5.379 0 50 CKAA CC[C@H]1CC[C@H](c2ccc(Br)cc2)CC1 242687896 UZNPLXSOLSAKGB-HAQNSBGRSA-N 267.210 5.133 0 50 CKAA C[C@@]12CCC[C@@H]1[C@H]1CC=C3C[C@H](F)CC[C@]3(C)[C@@H]1CC2 254442690 XLQLNZMROXUGRF-QMROVXIMSA-N 276.439 5.677 0 50 CKAA CCOC(c1ccccc1)(c1ccccc1)c1ccccc1 4577579 HEXJOZGCQASJOM-UHFFFAOYSA-N 288.390 5.015 0 50 CKAA Cc1cccc(C(C)C)c1NC(=O)c1ccc(Cl)cc1 139402 TWROPWKHLFUMNH-UHFFFAOYSA-N 287.790 5.024 0 50 CKAA CCCC[C@@H](c1ccncc1)[C@@H](CCCC)c1ccncc1 263620185 QVSDFKJROOEBCK-PMACEKPBSA-N 296.458 5.724 0 50 CKAA CC(C)c1nc2ccccc2n1CCC1CCCCC1 552928 ILPCNBUFBFIQIH-UHFFFAOYSA-N 270.420 5.130 0 50 CKAA c1ccc2cc(Nc3cccc4ccccc34)ccc2c1 1420651 UNJZLNFHHINVOB-UHFFFAOYSA-N 269.347 5.737 0 50 CKAA in-vitro C1C2CC3CC1CC(C2)C3C1C2CC3CC(C2)CC1C3 3121407 FFLXOPFAPWKULC-UHFFFAOYSA-N 270.460 5.131 0 50 CKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2cc(F)cnc21 169794158 SLDZAKHBSRBYSM-UHFFFAOYSA-N 292.474 5.199 0 50 CKAA in-vitro CCCCC1(c2ccccc2)c2ccccc2-c2ccccc21 71782980 NPHNGFPRFFCYLW-UHFFFAOYSA-N 298.429 6.192 0 50 CKAA C1C[C@@H]2CC[C@H]3/C(=C4\C[C@H]5CC[C@@H]6CC[C@@H]4[C@H]65)C[C@H]1[C@@H]23 216400492 AOWHLZZVICSVMV-AVRIVSQESA-N 268.444 5.195 0 50 CKAA Cc1nc2cc(Oc3ccccc3Cl)ccc2s1 1775982503 WIPVBJIKXAVHDS-UHFFFAOYSA-N 275.760 5.050 0 50 CKAA Cc1cc(C)cc(-c2ccc3c(Cl)cccc3n2)c1 142895685 UPTBVSYIBDKSED-UHFFFAOYSA-N 267.759 5.172 0 50 CKAA CCC[Sn](CCC)(CCC)CCC 169747066 OIQCWAIEHVRCCG-UHFFFAOYSA-N 291.067 5.075 0 50 CKAA CC(C)c1ccc(NC(=O)Nc2ccccc2Cl)cc1 409653 UDTLPFVMHVDYMK-UHFFFAOYSA-N 288.778 5.107 0 50 CKAA CC1(C)CCCC2=C1CC(C)(C)[C@H](Nc1ccccc1)C2 1228753 XFDXUEOPQAVIDP-GOSISDBHSA-N 283.459 5.794 0 50 CKAA biogenic CC1(C)O[C@@H](CC2CCCCC2)[C@@H](CC2CCCCC2)O1 3136756 ORMLGOJSXHSZAX-HDICACEKSA-N 294.479 5.447 0 50 CKAA CCCCc1ccccc1NC(=S)Nc1cccc(C)c1 6629456 KJRKNPPGCPQOFK-UHFFFAOYSA-N 298.455 5.147 0 50 CKAA CC1=C[C@]23C=CC[C@@]2(CCCCCCCCCC3)C1 101093403 AFAKSANPYCDJSP-OALUTQOASA-N 258.449 6.184 0 50 CKAA Cc1cc(C)c(NC(=O)c2cccc3ccccc23)c(C)c1 1006292 USQBJHSBPHICAL-UHFFFAOYSA-N 289.378 5.017 0 50 CKAA COC1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 5275674 UWXPNUISGKFWPT-SPBYYHCPSA-N 288.475 5.559 0 50 CKAA C[C@@]12CCC[C@]1(C)[C@](C)(CC/C=C/[Si](C)(C)C)C(=O)C2 169827450 PJTSWHGBOLUPCB-NFJRDMTNSA-N 292.539 5.376 0 50 CKAA CC[C@@H](C)c1ccccc1NC(=O)c1cc2ccccc2o1 465082 FGBIUVYJVHGHRY-CYBMUJFWSA-N 293.366 5.199 0 50 CKAA Cc1ccc(-c2cc(O)c(-c3ccccc3)cc2O)c(C)c1 2173594 UNKNNEBOFNCWHU-UHFFFAOYSA-N 290.362 5.049 0 50 CKAA FC(F)(F)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 2564811 ITBRQMPOQQZNFT-UHFFFAOYSA-N 290.206 5.391 0 50 CKAA CCCCCCCCCCCCc1cccc(Cl)c1 145621206 ZVPFMDMJBXXAHW-UHFFFAOYSA-N 280.883 6.803 0 50 CKAA CC[C@H](C)C[C@](C)(CC)c1ccc(O)c(Cl)c1 2332879094 CAHRRAZFHJOWMX-NHYWBVRUSA-N 254.801 5.150 0 50 CKAA O=C1C[C@H](c2ccccc2)Cc2ccc(-c3ccccc3)cc21 45069607 DXQQXQHQYOBIFF-HXUWFJFHSA-N 298.385 5.266 0 50 CKAA C[C@H](OC(=O)Nc1cccc2ccccc12)c1ccccc1 405880 ZTZHHYAALZEMIS-AWEZNQCLSA-N 291.350 5.150 0 50 CKAA Cc1ccc(-n2c3ccccc3c3ccccc32)cc1 34745005 OZVXBXKVMMIGDV-UHFFFAOYSA-N 257.336 5.092 0 50 CKAA in-vitro CCCCC[C@H]1CC[C@H](C2CCC(CO)CC2)CC1 514286863 ZGQDWQYYUGUDAA-HFFNAHSWSA-N 266.469 5.172 0 50 CKAA Cc1ccc(C(C)C)cc1NC(=O)c1ccccc1Cl 398781 TWNPZUNQJPMQPJ-UHFFFAOYSA-N 287.790 5.024 0 50 CKAA Cc1cc(C)c(C)c(OCCCCCCSC(C)C)c1 2880397 LHBZLYWSFXNRLG-UHFFFAOYSA-N 294.504 5.693 0 50 CKAA CC(C)CCCCCCCCCCCCCCC(=O)O 4556536 XDOFQFKRPWOURC-UHFFFAOYSA-N 284.484 6.188 0 50 CKAA endogenous,in-man CCCCN[C@@H]1CCC[C@@H]1c1ccc(Cl)c(Cl)c1 2325840476 BMIIFEUYBATPQQ-IUODEOHRSA-N 286.246 5.019 0 50 CKAA CC(C)c1cccc(C(C)C)c1NC(=O)Oc1ccccc1 397253 JRJNFWPEVSHDDO-UHFFFAOYSA-N 297.398 5.544 0 50 CKAA CC(C)c1ccc(C(C)C)c(SCCc2ccccn2)c1 171418 CNMQVBWGPHFTFE-UHFFFAOYSA-N 299.483 5.663 0 50 CKAA Cc1ccc(C)c(NC(=O)Oc2ccc3ccccc3c2)c1 400286 GTMFJNXJONIOSY-UHFFFAOYSA-N 291.350 5.068 0 50 CKAA CC[C@H](C(=O)O)c1cccc2c(-c3ccccc3)cccc12 71771482 JPGLTXGUKFKBMP-HNNXBMFYSA-N 290.362 5.085 0 50 CKAA C1=C[C@H]2c3ccccc3[C@H]1c1cc3c(cc12)[C@H]1CC[C@H]3C1 101051490 KNRDXFQWFJYYSJ-PYTWLRIVSA-N 270.375 5.198 0 50 CKAA CCCC[C@H](CC)Cn1c2ccccc2c2ccccc21 43681902 SAXNQWFLHXTRDI-INIZCTEOSA-N 279.427 6.011 0 50 CKAA in-vitro CC(C)c1ccc(NC(=O)Nc2ccc(C(C)C)cc2)cc1 392896 LCLLZMJXQLZVHB-UHFFFAOYSA-N 296.414 5.577 0 50 CKAA CCC1=C[C@@H](C)CC1(c1ccccc1)c1ccccc1 86032454 KWTIMZBOFKMMNL-MRXNPFEDSA-N 262.396 5.349 0 50 CKAA CC1=C(C)[C@@H](C)[C@]2(C)N=NN(c3ccccc3)[C@@]2(C)[C@H]1C 101043332 ZUTROBHNHWKSIN-FZCLSBEQSA-N 283.419 5.013 0 50 CKAA CC(C)C[C@H]1N[C@@H](CC(C)C)S[C@H](CC(C)C)S1 245224122 RQGPQWUKHADVPF-FICVDOATSA-N 289.554 5.173 0 50 CKAA endogenous,in-man Fc1ccccc1CNc1ccc2c(c1)oc1ccccc12 4622050 VUWBESKEOZRXIB-UHFFFAOYSA-N 291.325 5.337 0 50 CKAA CCc1cccc(C)c1NC(=O)Nc1c(C)cccc1CC 397510 AGGSWVIYQAFKMJ-UHFFFAOYSA-N 296.414 5.072 0 50 CKAA CC(=C=CC(C)(C)[C@H]1OCC[C@H](C)O1)CCC=C(C)C 4024001 HBRPOZMVZKEUDD-BGKZFUSOSA-N 278.436 5.012 0 50 CKAA biogenic CC(C)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 246930 JJIXKDCQYUGJIC-UHFFFAOYSA-N 288.778 5.107 0 50 CKAA CC(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 1704768 XOJVVFBFDXDTEG-OALUTQOASA-N 268.529 7.082 0 50 CKAA endogenous,in-man C1CCC(C2(C3CCCCC3)[C@@H]3CCCC[C@H]32)CC1 3132622 BIWYPJVIZZDWME-QZTJIDSGSA-N 260.465 5.953 0 50 CKAA CCCCn1c(-c2ccccc2Cl)nc2ccccc21 13039581 SKCWRMHZWHUEFD-UHFFFAOYSA-N 284.790 5.157 0 50 CKAA CC(C)c1ccc(NC(=O)CCC2CCCCC2)cc1 310926 JKVFTBQTOLCVGL-UHFFFAOYSA-N 273.420 5.109 0 50 CKAA CC1(C)CCCC2=C1CC(C)(C)[C@@H](Nc1ccccc1)C2 1228752 XFDXUEOPQAVIDP-SFHVURJKSA-N 283.459 5.794 0 50 CKAA biogenic CCC[C@H]1CC[C@H](c2ccc(-c3ccc(F)cc3)cc2)CC1 245189231 DYBQDZYHNOGWIK-QAQDUYKDSA-N 296.429 6.567 0 50 CKAA in-vitro C[C@]12CC[C@@H]3[C@H](CC(F)=C4CCCC[C@@]43C)[C@H]1CCC2=O 254354320 YSHMWRPDMJBSHN-RVJFBUOYSA-N 290.422 5.206 0 50 CKAA CCc1cccc(NC(=O)Oc2cc(C)ccc2C(C)C)c1 397670 KTRPYZWVYFFMDC-UHFFFAOYSA-N 297.398 5.292 0 50 CKAA CC(C)c1ccc(-c2csc(NCc3ccco3)n2)cc1 473051 MJZYUWBKOMJGSH-UHFFFAOYSA-N 298.411 5.139 0 50 CKAA Clc1ccc(Cl)c(-c2ccc(Cl)c(Cl)c2)c1 2526166 KENZYIHFBRWMOD-UHFFFAOYSA-N 291.992 5.967 0 50 CKAA biogenic CC(C)SCCCCOc1cccc2ccccc12 3106087 MYQHTBYQKJMEGL-UHFFFAOYSA-N 274.429 5.140 0 50 CKAA O=C1c2ccc3ccccc3c2-c2cccc3cccc1c23 4368253 DGQYORXOISCXDO-UHFFFAOYSA-N 280.326 5.204 0 50 CKAA CCCC[C@H](CC)CC[C@H](O)CCC(CC)CC 1711292 NWDHHLKROQOLMQ-DLBZAZTESA-N 256.474 5.560 0 50 CKAA biogenic,in-vitro FC(F)(F)CCSc1c(Cl)cccc1Cl 98214284 ZRDFJDGXHURRHW-UHFFFAOYSA-N 275.122 5.038 0 50 CKAA Fc1cccc(-c2cccc(OCc3ccccc3)c2)c1 85476861 OCNHUSPSZIDALV-UHFFFAOYSA-N 278.326 5.072 0 50 CKAA in-vitro Clc1ccc2c(-c3ccccc3)cc(Cl)nc2c1 214842256 IKBBTAZFGYBVJP-UHFFFAOYSA-N 274.150 5.209 0 50 CKAA C/C(=C\CO)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 3861089 BOTWFXYSPFMFNR-IHKHCKEISA-N 296.539 6.364 0 50 CKAA biogenic,in-vitro CCCCCC[C@@H]1C[C@H]1CCCCCCCC(=O)O 5820487 MUZYOAHCGSIXJH-HZPDHXFCSA-N 268.441 5.408 0 50 CKAA biogenic,in-vitro Clc1ccc(-c2ccc(Cl)c(Cl)c2)cc1Cl 1532135 UQMGJOKDKOLIDP-UHFFFAOYSA-N 291.992 5.967 0 50 CKAA biogenic,in-vitro Cc1ccc(OCCCCCCSC(C)C)cc1 2842699 RQQFKLVSJSNOKF-UHFFFAOYSA-N 266.450 5.076 0 50 CKAA C[Si](C)(C)C1(CSCC2([Si](C)(C)C)CC2)CC1 169829568 SJUWYFGVEQSVCP-UHFFFAOYSA-N 286.633 5.464 0 50 CKAA CC[C@@H](C)C[C@@](C)(CC)c1ccc(O)c(Cl)c1 2332879093 CAHRRAZFHJOWMX-IAQYHMDHSA-N 254.801 5.150 0 50 CKAA O=C(Oc1ccccc1)N(c1ccccc1)c1ccccc1 283058 XSJJNRDFIMCZRS-UHFFFAOYSA-N 289.334 5.024 0 50 CKAA CC1=CC(C)(C)N(Cc2ccccc2)c2ccc(C)cc21 1234503 PZXAIACYQLUKIS-UHFFFAOYSA-N 277.411 5.197 0 50 CKAA CC1(C)O[C@@H](CC2CCCCC2)[C@H](CC2CCCCC2)O1 3136757 ORMLGOJSXHSZAX-ROUUACIJSA-N 294.479 5.447 0 50 CKAA CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC 27644746 BIRKCHKCDPCDEG-GJDCDIHCSA-N 290.447 5.525 0 50 CKAA in-vitro c1ccc(Oc2cccc(Oc3ccccc3)c2)cc1 262398 JTNRGGLCSLZOOQ-UHFFFAOYSA-N 262.308 5.271 0 50 CKAA in-vitro Cc1ccc(NC(=O)/C=C/c2ccc(C(C)C)cc2)cc1C 1153906 LJTNLAUBQYGQSB-XYOKQWHBSA-N 293.410 5.079 0 50 CKAA c1ccc2c(Nc3cccc4ccccc34)cccc2c1 1683190 VMVGVGMRBKYIGN-UHFFFAOYSA-N 269.347 5.737 0 50 CKAA in-vitro CC1(C)[C@@H]2CC[C@]1(C)C1=C2[C@H]2C(=C1)[C@]1(C)CC[C@@H]2CC1(C)C 230199188 DXWCJODTFXPUQI-BGYFLHLMSA-N 296.498 6.142 0 50 CKAA COc1ccc(-c2ccccc2)cc1NCC1CCCCC1 2894015 XVXJGWZMVBGFLT-UHFFFAOYSA-N 295.426 5.354 0 50 CKAA C(=C\c1cccc2ccccc12)\c1cccc2ccccc12 71775433 REPGVFBGPZJLJD-NXVVXOECSA-N 280.370 6.163 0 50 CKAA Cc1cccc(N[C@H]2CC3=C(CC2(C)C)C(C)(C)CCC3)c1 1228756 YYIGBFKGRNAFJV-IBGZPJMESA-N 297.486 6.102 0 50 CKAA [cH-]1[cH-][cH-][c-](P(C2CCCCC2)C2CCCCC2)[cH-]1 217471294 YVLINGDHIPQKHQ-UHFFFAOYSA-N 261.369 5.178 0 50 CKAA Cc1ccccc1CN[C@@H](CC(C)C)c1ccccc1C 2325841725 DXWLLIRHSVGOLM-FQEVSTJZSA-N 281.443 5.180 0 50 CKAA CC(C)CCCC[C@@H](C)CCOc1ccc(C(=O)O)cc1 2381149 PDVPAYQFLGYHJM-OAHLLOKOSA-N 292.419 5.006 0 50 CKAA CC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 100941583 CVPIIXFZNPKANT-AQNXPRMDSA-N 298.555 6.587 0 50 CKAA Cc1ccc2c(c1)C=C1C=Cc3cc(C)ccc3[C@@H]1C2 2143268 KRHQSLOSXFQSPL-HXUWFJFHSA-N 258.364 5.054 0 50 CKAA c1ccc(-c2ccc(-c3snc4ccccc34)cn2)cc1 1875353587 YQXYMARSCDNIMD-UHFFFAOYSA-N 288.375 5.025 0 50 CKAA Cc1cccc(NC(=O)Oc2ccc(C)cc2C(C)(C)C)c1 291454 WCCKZDMFLNEBLY-UHFFFAOYSA-N 297.398 5.212 0 50 CKAA Cc1cccc(-c2noc(-c3ccc(C(C)(C)C)cc3)n2)c1 455357 CQLMUQUUKRDQLA-UHFFFAOYSA-N 292.382 5.010 0 50 CKAA CC1=C(C)C[C@H](CCC[C@H](C)c2ccc(C)cc2)CC1 71785925 RPSVAVRHFYVHBY-PKOBYXMFSA-N 270.460 6.405 0 50 CKAA CCCCCC(=O)c1ccc(-c2ccccc2)cc1 2512550 HHVQDDCTUWJMFP-UHFFFAOYSA-N 252.357 5.117 0 50 CKAA in-vitro CC1=Nc2ccc3ccccc3c2[C@@]1(C)Cc1ccccc1 40442530 SUUPXNJGESLRBB-NRFANRHFSA-N 285.390 5.446 0 50 CKAA Clc1ccc(C=C2c3ccccc3-c3ccccc32)cc1 1687568 ASZNQDQGGOSSEM-UHFFFAOYSA-N 288.777 5.909 0 50 CKAA COc1ccc2ccccc2c1[C@@H](C)c1ccccc1 5368867 JTWXEEQZVDSHIJ-AWEZNQCLSA-N 262.352 5.000 0 50 CKAA c1ccc(C2[C@H]3CC[C@H]2[C@H]2CC[C@H]3C2c2ccccc2)cc1 104291584 DTLPGBOSXDLGIE-ZQFQKNMJSA-N 288.434 5.620 0 50 CKAA COc1ccc2cc3cc4ccccc4cc3cc2c1 166714514 GFCJQOVSYDSDIJ-UHFFFAOYSA-N 258.320 5.155 0 50 CKAA Clc1ccc(Sc2c[nH]c3ccc(Cl)cc23)cc1 2325807233 JKEOZYVEMSZCEN-UHFFFAOYSA-N 294.206 5.626 0 50 CKAA CP(CP(C(C)(C)C)C(C)(C)C)C(C)(C)C 71771982 UHGZPEYSLJHZCA-UHFFFAOYSA-N 262.358 5.933 0 50 CKAA Clc1ccc(-c2ccc(Cl)cc2Cl)cc1 2029667 BZTYNSQSZHARAZ-UHFFFAOYSA-N 257.547 5.314 0 50 CKAA biogenic O=C(Nc1cccc(-c2ccccc2)c1)OC1CCCCC1 13520725 HHVUFQYJOSFTEH-UHFFFAOYSA-N 295.382 5.235 0 50 CKAA in-vivo CC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2)cc1 1785873 OPEKHRGERHDLRK-UHFFFAOYSA-N 281.443 6.025 0 50 CKAA in-vitro CC(C)(C)[Si](C(C)(C)C)([Si](C)(C)C)[Si](C)(C)C 169794771 VVTRADRCAZJNFY-UHFFFAOYSA-N 288.700 5.869 0 50 CKAA C1=C(CCC2=CCc3ccccc32)c2ccccc2C1 2556959 CQAQBIQKEFJNRZ-UHFFFAOYSA-N 258.364 5.046 0 50 CKAA O=C(CCC1CCCC1)Nc1ccccc1-c1ccccc1 4378985 XOZIVFWTMYSICP-UHFFFAOYSA-N 293.410 5.263 0 50 CKAA CC1(C)c2ccccc2-c2ccc(Nc3ccccc3)cc21 85224771 RFTRFDMRINNTSI-UHFFFAOYSA-N 285.390 5.737 0 50 CKAA in-vitro CCCC[Si](CCCC)(CCCC)c1ccccc1 169818317 NPUNKNNUCDLBRS-UHFFFAOYSA-N 276.540 5.743 0 50 CKAA CC(=O)CCc1oc2ccc(C)cc2c1-c1ccc(C)cc1 2090319 ORFDNEXZKFEMJE-UHFFFAOYSA-N 292.378 5.238 0 50 CKAA biogenic Clc1ccccc1COc1c(Cl)cccc1Cl 391464 CGURPXYUCWKFOG-UHFFFAOYSA-N 287.573 5.226 0 50 CKAA CCCC[C@@H](CC)CC(=O)C[C@H](CC)CCCC 5591073 RNRAFCGORFXOOV-HZPDHXFCSA-N 254.458 5.769 0 50 CKAA Clc1ccc2nccc(Nc3ccccc3Cl)c2c1 32605104 HUXFFZQTLCAVPH-UHFFFAOYSA-N 289.165 5.285 0 50 CKAA Cc1cccc(C(C)C)c1NC(=O)c1cccc(Cl)c1 140346 WPKQHEKQBRRDNV-UHFFFAOYSA-N 287.790 5.024 0 50 CKAA C(=C/c1ccc(/C=C/c2ccccc2)cc1)\c1ccccc1 1596910 IJAAWBHHXIWAHM-PHEQNACWSA-N 282.386 6.027 0 50 CKAA Cc1ccc(C(=O)Nc2ccc3ccccc3c2)c(Cl)c1 457864 ROSINKZKEJTASF-UHFFFAOYSA-N 295.769 5.054 0 50 CKAA CC(C)(C)P(C1CCCCC1)C1CCCCC1 2581129 MQYZHXLHUNLBQH-UHFFFAOYSA-N 254.398 5.932 0 50 CKAA Cc1cccc(C)c1NC(=O)Nc1ccc(C(C)C)cc1 392899 ZXBBVOVJISAKRN-UHFFFAOYSA-N 282.387 5.071 0 50 CKAA C(=C1c2ccccc2-c2ccccc21)c1ccccc1 49942697 RMQMLYMBZGDKBY-UHFFFAOYSA-N 254.332 5.256 0 50 CKAA in-vitro Cc1cc(C)cc(OC(=O)Nc2cccc3ccccc23)c1 401491 XWMBZXXBNNZEJT-UHFFFAOYSA-N 291.350 5.068 0 50 CKAA Cc1ccccc1Cn1c(-c2ccccc2)nc2ccccc21 1149788 STFHVZUIFOQQNN-UHFFFAOYSA-N 298.389 5.060 0 50 CKAA Cc1ccc(C(C)(C)C[C@H](C)N[C@@H]2CCC[C@H](C)[C@H]2C)o1 244773784 PGLKZBJSZVVTME-XJNFMUPTSA-N 291.479 5.059 0 50 CKAA Fc1ccc(/C=C\c2nccc3c2[nH]c2ccccc23)cc1 13518709 LHFFBPNRYGCADA-YFHOEESVSA-N 288.325 5.026 0 50 CKAA CCCC[C@H](CC)Cc1ccsc1Br 95829826 VWIAAXXJIUXUEC-JTQLQIEISA-N 275.255 5.270 0 50 CKAA in-vitro COC1=CC2=CC[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@H]3[C@]2(C)CC1 257346481 JPXLBSACCQTJJU-LTFPLMDUSA-N 286.459 5.480 0 50 CKAA C/C=C(\C[C@@]12C(=O)C(C)(C)C[C@@H]1CC[C@@H]2C)[Si](C)(C)C 169829498 PXTWPVZWXSCBKC-PNMTYZAZSA-N 292.539 5.232 0 50 CKAA C1CCC(C(C[C@H]2CCCCN2)C2CCCCC2)CC1 1999542 CYXKNKQEMFBLER-GOSISDBHSA-N 277.496 5.295 0 50 CKAA biogenic,world CC/C(=C(\Br)[Si](C)(C)C)c1ccccc1 196650905 JRORPYYTXGAHDK-SEYXRHQNSA-N 283.285 5.080 0 50 CKAA C(=C/c1ccc2ccccc2c1)\c1ccc2ccccc2c1 1665799 JOYUAZDDXKUTIY-MDZDMXLPSA-N 280.370 6.163 0 50 CKAA CC[C@](C)(c1ccccc1)[C@](C)(CC)c1ccccc1 2559797 WQJUBZMZVKITBU-WOJBJXKFSA-N 266.428 5.722 0 50 CKAA C1=C(c2ccccc2)[C@@H](c2ccccc2)c2ccccc21 3075474 VCEAQWICCXVOJV-NRFANRHFSA-N 268.359 5.373 0 50 CKAA C[C@]1(O)C[C@@]23C=CC[C@@]2(CCCCCCCCCC3)C1 101053896 JWKAJQXGPNNIKT-OTWHNJEPSA-N 276.464 5.379 0 50 CKAA CC[C@@H](C(=O)Nc1ccccc1C(C)(C)C)c1ccccc1 1159573 DJCUFUKJIUXWPR-MRXNPFEDSA-N 295.426 5.116 0 50 CKAA CC(C)(C)[Si](C)(C)n1ccc2cc(Cl)ccc21 261494291 UHWBDMUXARQNOB-UHFFFAOYSA-N 265.860 5.148 0 50 CKAA CC(=O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 2169904 WHWDWIHXSPCOKZ-DLBZAZTESA-N 268.485 6.015 0 50 CKAA biogenic,in-vitro CCC[C@H]1C(CC)=CC(CC)=CN1c1ccccc1 2545274 IAAASXBHFUJLHW-SFHVURJKSA-N 255.405 5.306 0 50 CKAA CCCC[Sn](CC)(CC)CCCC 195773912 OLZKNGAFPKLTRN-UHFFFAOYSA-N 291.067 5.075 0 50 CKAA CC(C)SCCCCCOc1cccc2ccccc12 3106067 YYIUGKLQXAWOKB-UHFFFAOYSA-N 288.456 5.531 0 50 CKAA Cc1cc(C)c(CCc2c(C)cc(C)c(C)c2C=O)c(C)c1 3132630 GWYQJHNHKKBCTF-UHFFFAOYSA-N 294.438 5.135 0 50 CKAA CC(C)c1ccc(/C=C/C(=O)Nc2cccc(Cl)c2)cc1 236955 ITTKJBIERMAYSW-DHZHZOJOSA-N 299.801 5.115 0 50 CKAA C1CCC(C2(C3CCCCC3)[C@H]3CCCC[C@H]32)CC1 3132620 BIWYPJVIZZDWME-HDICACEKSA-N 260.465 5.953 0 50 CKAA Cc1cccc(NC(=O)/C=C/c2ccc(C(C)C)cc2)c1C 997507 AOLPOPOJTRLXGL-JLHYYAGUSA-N 293.410 5.079 0 50 CKAA CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO 1531391 OJISWRZIEWCUBN-QIRCYJPOSA-N 290.491 6.124 0 50 CKAA biogenic,in-vitro Fc1cc(Cl)c(-c2ccnc(C(F)F)c2)c(Cl)c1 725273732 YIAVXWHULUVMSQ-UHFFFAOYSA-N 292.087 5.132 0 50 CKAA CCc1ccc(-c2nc(-c3ccccc3)cs2)cc1 98071503 BARQAUIYDHOOED-UHFFFAOYSA-N 265.381 5.040 0 50 CKAA Cc1c(C)c(C)c2c(c1C)[C@H]1C=C[C@H]2C12CCCC2 101010184 AOAMPTWZZPMAGW-HZPDHXFCSA-N 252.401 5.231 0 50 CKAA Cc1cc2c(cc1C)Sc1ccc(Cl)cc1N2 71772621 QNJYWZNRXHAOTE-UHFFFAOYSA-N 261.777 5.165 0 50 CKAA C1=C[C@H](CC[C@H]2C=Cc3ccccc32)c2ccccc21 71251153 CTWJQOQFTNPBCX-QZTJIDSGSA-N 258.364 5.388 0 50 CKAA CCCCCC[C@@H](CCCC)CSc1cccs1 1942116949 SRQBBVVVANSMQV-OAHLLOKOSA-N 284.534 6.617 0 50 CKAA C#CCCC/C=C\C/C=C\CCCCCCCC(=O)O 138699068 WPOFIMJJIQUNRW-HZJYTTRNSA-N 276.420 5.108 0 50 CKAA in-vitro C[C@H](Nc1ccc2scnc2c1)c1ccccc1Cl 495723887 KQEWYKNJRURWKP-JTQLQIEISA-N 288.803 5.123 0 50 CKAA C[Si](C)(C)CCSCc1c(F)cccc1Cl 725246552 YDWFOCAYLDABJE-UHFFFAOYSA-N 276.880 5.051 0 50 CKAA CCCCCCOc1ccccc1OCCCCCC 2387348 XNBVDORAKLGCKG-UHFFFAOYSA-N 278.436 5.605 0 50 CKAA Cc1ccc2c(c1)NC(C)(C)c1ssc(=S)c1-2 2427263 MHACHPYJGFLKEU-UHFFFAOYSA-N 279.455 5.175 0 50 CKAA CC(C)(C)Sc1ccc(SC(C)(C)C)cc1 281123 ZLBRWPOMYZBQSI-UHFFFAOYSA-N 254.464 5.468 0 50 CKAA CCCCNc1c2c(nc3ccccc13)CC(C)(C)C=C2 4863059 GHRZBTBCFAFYFZ-UHFFFAOYSA-N 280.415 5.042 0 50 CKAA CCCCc1ccc2[nH]c3c(c2c1)CCc1ccccc1-3 5310394 GTKVFWWJWBRZEJ-UHFFFAOYSA-N 275.395 5.276 0 50 CKAA CCCCC[C@@H]1OC[C@@]2(CC)C(C)=C[C@H](C)[C@H]1[C@H]2C 251994191 KCIURIHXMOEWIK-ITWBUVANSA-N 264.453 5.210 0 50 CKAA Cc1ccc(N2C(=O)c3cccc4c(Cl)ccc2c34)cc1 298134 CRBIIFNEDBHSLA-UHFFFAOYSA-N 293.753 5.094 0 50 CKAA CCCCOC(=O)Nc1c(C(C)C)cccc1C(C)C 2165328 DJPDDJQJXCWWQX-UHFFFAOYSA-N 277.408 5.282 0 50 CKAA Cc1cc(C)c(C)c(Cc2c(C)c(C)cc(C)c2C)c1C 1695356 WMMIAXPRAGKYLG-UHFFFAOYSA-N 280.455 5.745 0 50 CKAA CCCCNCCCCCCOc1ccc2ccccc2c1 2901010 RKMIFVCLQFSAHA-UHFFFAOYSA-N 299.458 5.169 0 50 CKAA ClC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 896318 LNKQQZFLNUVWQQ-UHFFFAOYSA-N 283.585 5.621 0 50 CKAA in-vitro CC(C)CCCCCCCCCCCCCCCO 4521611 WNWHHMBRJJOGFJ-UHFFFAOYSA-N 270.501 6.096 0 50 CKAA biogenic,in-man O=C(Nc1cccc2ccccc12)c1cccc2ccccc12 1706826 OAJJHQSXKMOPJU-UHFFFAOYSA-N 297.357 5.245 0 50 CKAA CC(C)[C@@H]1C=C2CC[C@@H]3[C@](C)(CO)CCC[C@]3(C)[C@@H]2CC1 253607769 FLMIYUXOBAUKJM-FAJAVTLNSA-N 290.491 5.194 0 50 CKAA biogenic CC[n+]1c(/C=C2/C=C(C)C[C@@H](C)C2)sc2ccc(C)cc21 294972 NYFYFAOCJXGITM-WMJYUBJYSA-N 298.475 5.277 0 50 CKAA Brc1ccc(/C=C/C=C/c2ccccc2)cc1 2023355 RKQQXHJNZBTMQZ-KBXRYBNXSA-N 285.184 5.176 0 50 CKAA CCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)O 5820594 MUZYOAHCGSIXJH-JKSUJKDBSA-N 268.441 5.408 0 50 CKAA biogenic,in-vitro Cc1cc(Cc2c(C)c(C)c(C)c(C)c2C)c(C)c(C)c1C 71782904 ASWIFNGZSJSFER-UHFFFAOYSA-N 294.482 6.053 0 50 CKAA CCc1ccc(C=C2c3ccccc3-c3ccccc32)o1 2546487 BYTMTTWVUSDFFP-UHFFFAOYSA-N 272.347 5.411 0 50 CKAA CC1(C)CC[C@@H]2c3ccccc3N[C@H]3C(C)(C)C=C1[C@@]23C 3127752 FMAZQUKESDQLRE-CFLQYTFWSA-N 281.443 5.357 0 50 CKAA Fc1cccc(NCc2cccc(Oc3ccccc3)c2)c1 279467 OQMDOQIYOHKGGV-UHFFFAOYSA-N 293.341 5.230 0 50 CKAA COc1ccc(-c2nc3ccccc3s2)c2ccccc12 2853496 ZMKUVJDSTSGSSM-UHFFFAOYSA-N 291.375 5.125 0 50 CKAA CCC[C@H]1CC[C@H](c2ccc(OCC)c(F)c2F)CC1 242425539 BOAHGIPRRKDVQY-JOCQHMNTSA-N 282.374 5.437 0 50 CKAA in-vitro Cc1ccc(Cl)cc1NC(=O)c1ccc(C(C)C)cc1 308541 BZHNIEYQNFCPIH-UHFFFAOYSA-N 287.790 5.024 0 50 CKAA Fc1cc2cc(c1)CSCc1ccc(cc1)CSC2 4533383 UDOOVERTDOSWRF-UHFFFAOYSA-N 290.428 5.006 0 50 CKAA CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(=O)O 4654963 IJKRDVKGCQRKBI-ZWKOTPCHSA-N 296.495 6.188 0 50 CKAA biogenic,in-vitro CCOc1ccc2cc(C(=O)C3CCCCC3)ccc2c1 437392 WYSBSCRDIKGAKG-UHFFFAOYSA-N 282.383 5.002 0 50 CKAA CC(C)(C)c1ccc(CSc2nc3ccccc3[nH]2)cc1 354523 KPROQHNYACYYHN-UHFFFAOYSA-N 296.439 5.153 0 50 CKAA Cc1cc(C)c(NCCNc2c(C)cc(C)cc2C)c(C)c1 33915400 RQXQQXIIAQTDHU-UHFFFAOYSA-N 296.458 5.061 0 50 CKAA in-vitro CC[C@H](C(=O)Nc1c(C)cccc1C(C)C)c1ccccc1 6118603 GYRSLUALMGEAOR-KRWDZBQOSA-N 295.426 5.251 0 50 CKAA O=Cc1ccc(Cl)cc1-c1cccc2ccsc12 126281018 SWNTYEOZLMWKQF-UHFFFAOYSA-N 272.756 5.034 0 50 CKAA CCCN(CCC)CCCOc1cc(C)ccc1C(C)C 2823178 CMRLUILFRAMVLM-UHFFFAOYSA-N 291.479 5.009 0 50 CKAA CC[C@@H](C)C[C@](C)(CC)c1cc(Cl)c(O)c(Cl)c1 2332879097 PLORVJMTWBGSKO-BMIGLBTASA-N 289.246 5.803 0 50 CKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C 55071 MXIGNRKWLRQTPS-UHFFFAOYSA-N 293.482 5.199 0 50 CKAA Fc1ccc(-c2ccc(-c3ccc(F)cc3)s2)cc1 405080 VZSYCGICWFTTQP-UHFFFAOYSA-N 272.319 5.360 0 50 CKAA CC(C)c1cc(C(C)C)c(Br)c(C(C)C)c1 2023188 FUMMYHVKFAHQST-UHFFFAOYSA-N 283.253 5.819 0 50 CKAA in-vitro Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12 1634292 PPTXVXKCQZKFBN-UHFFFAOYSA-N 286.330 5.071 0 50 CKAA biogenic,in-vitro Cc1ccc(C)c2c1-c1c(C)ccc3ccc(C)c-2c13 196191873 MLKKYAYAELBEJE-UHFFFAOYSA-N 258.364 5.721 0 50 CKAA Fc1cccc(-c2ccc(OCc3ccccc3)cc2)c1 74937810 YUNPVYLKXYMZTC-UHFFFAOYSA-N 278.326 5.072 0 50 CKAA in-vitro O=C(Nc1cccc2ccccc12)NC1CCCCCCC1 371524 UCTQFAQDZKENHG-UHFFFAOYSA-N 296.414 5.074 0 50 CKAA O=C(c1ccc2ccccc2c1)c1ccc2ccccc2c1 2556270 VLEZVYXNVAHDOI-UHFFFAOYSA-N 282.342 5.224 0 50 CKAA CCCCCC[C@H](O)C/C=C/CCCCCCCC(=O)O 3875923 WBHHMMIMDMUBKC-KQPPXVQYSA-N 298.467 5.079 0 50 CKAA biogenic,in-vivo c1cc2ccc1CCCCCCCCCc1ccc(cc1)C2 71782885 SYHWDGVHTBCZLI-UHFFFAOYSA-N 292.466 6.107 0 50 CKAA c1ccc(C2=NN(c3ccccc3)[C@H](c3ccccc3)C2)cc1 3898319 FGCZQOHSWGMVPN-NRFANRHFSA-N 298.389 5.042 0 50 CKAA CC[n+]1c(/C=C2/C=C(C)C[C@H](C)C2)sc2ccc(C)cc21 294969 NYFYFAOCJXGITM-JORMNFRLSA-N 298.475 5.277 0 50 CKAA CCCCN[C@H]1CCC[C@H]1c1ccc(Cl)c(Cl)c1 2325840478 BMIIFEUYBATPQQ-WFASDCNBSA-N 286.246 5.019 0 50 CKAA Clc1cccc(Nc2ccc3ccccc3c2)c1 394970 XEYHIIBYEOWKLL-UHFFFAOYSA-N 253.732 5.237 0 50 CKAA Cc1cccc(N(c2ccccc2)c2ccccc2)c1 2565393 FHMZRXAOGIFMFL-UHFFFAOYSA-N 259.352 5.465 0 50 CKAA CCCCNCCCCCCOc1cccc2ccccc12 2901791 MIDCYDCLMHEKKG-UHFFFAOYSA-N 299.458 5.169 0 50 CKAA C1C[C@@H]2/C(=C3\C[C@@H]4CC[C@@H]5CC[C@@H]3[C@@H]45)C[C@H]3CC[C@@H]1[C@@H]23 102318690 AOWHLZZVICSVMV-FEBWJGOESA-N 268.444 5.195 0 50 CKAA Cc1ccccc1Cc1ccc(-c2ccc(F)cc2)s1 198538984 MBIKSWXTVNXVHU-UHFFFAOYSA-N 282.383 5.453 0 50 CKAA in-vitro C[C@@H]1CC(C)(C)N(C(=O)Nc2ccccc2)c2ccccc21 261051 FSUCRYXMGBPCBN-CQSZACIVSA-N 294.398 5.011 0 50 CKAA CCCCC[C@H]1CC[C@H](c2ccc(C(=O)O)cc2)CC1 242728189 YXKKMVGGPRVHIL-SHTZXODSSA-N 274.404 5.239 0 50 CKAA in-vitro CCCCN(CCCC)C(=O)Nc1ccc(C(C)C)cc1 3131476 ALSBFRUBAAFKOV-UHFFFAOYSA-N 290.451 5.244 0 50 CKAA c1ccc(-c2noc(-c3ccccc3-c3ccccc3)n2)cc1 618093 NBYSMABLVSMRAW-UHFFFAOYSA-N 298.345 5.071 0 50 CKAA O=C1[C@H](C2CCCCC2)CCC[C@@H]1C1CCCCC1 17058791 BQTZXRJQXMPUHY-CALCHBBNSA-N 262.437 5.132 0 50 CKAA in-vitro CC(=C=CC(C)(C)[C@@H]1OCC[C@H](C)O1)CCC=C(C)C 2904833 HBRPOZMVZKEUDD-AJMWJVNWSA-N 278.436 5.012 0 50 CKAA biogenic CCCCC/C=C\C=C\[C@H](C)CCCCCCCC(=O)O 64858265 JBLCOOVTLKRPME-GJHUJFKISA-N 294.479 6.131 0 50 CKAA in-vitro COc1ccc(-c2ccccc2)cc1NC[C@H]1CC=CCC1 1229305 VJVGXRLHXUFJBX-INIZCTEOSA-N 293.410 5.130 0 50 CKAA Cc1ccccc1C(=Cc1ccccc1)c1ccccc1C 3075465 GAARHGKTZRBHCU-UHFFFAOYSA-N 284.402 5.892 0 50 CKAA Oc1cccc2c1[nH]c1ccc(C3CCCCC3)cc12 169719315 APMMQQSXVGHQNZ-UHFFFAOYSA-N 265.356 5.074 0 50 CKAA C[C@@H](C=C(c1ccccc1)c1ccccc1)c1ccccc1 3131039 JHWLBELAPPNSJH-SFHVURJKSA-N 284.402 5.922 0 50 CKAA c1ccc(-c2cn3ccccc3c2-c2ccccc2)cc1 39278434 JLSCJJNNDGOVRK-UHFFFAOYSA-N 269.347 5.273 0 50 CKAA CCCCCCn1c2ccsc2c2sccc21 138938485 AMUYHSCQMWBWKE-UHFFFAOYSA-N 263.431 5.498 0 50 CKAA Cc1ccc(C(=O)Nc2ccccc2C(C)C)c(Cl)c1 458125 SEAFVVBYOYWGMG-UHFFFAOYSA-N 287.790 5.024 0 50 CKAA Fc1ccc(SCc2c(Cl)cccc2Cl)cc1 247496792 DJBSNMWOQYTLEX-UHFFFAOYSA-N 287.186 5.425 0 50 CKAA COC(=O)CCCCCCCCCCCC(C)C 4557095 OGGUSDOXMVVCIX-UHFFFAOYSA-N 256.430 5.107 0 50 CKAA biogenic CC(C)SCCCCOc1ccccc1C(C)(C)C 2880606 SIMWBPVAUIDNGR-UHFFFAOYSA-N 280.477 5.285 0 50 CKAA COc1c(C(C)(C)C)cc(Br)cc1C(C)(C)C 34127666 KKHJQLVAMOKQHO-UHFFFAOYSA-N 299.252 5.053 0 50 CKAA in-vitro c1ccc(-c2ccc3c(-c4ccccc4)cccc3c2)cc1 71785354 NVISZMCEXVPYLH-UHFFFAOYSA-N 280.370 6.174 0 50 CKAA CCCCC[C@H]1CC[C@H](c2ccc(C(C)=O)cc2)CC1 245204380 ALIWXHRFAQHUSM-SAABIXHNSA-N 272.432 5.743 0 50 CKAA C1=C(c2ccccc2)[C@H](c2ccccc2)Cc2ccccc21 2173581 SRRABFUMFKGGIT-QFIPXVFZSA-N 282.386 5.567 0 50 CKAA C(=C/c1cccc2ccccc12)\c1ccc2ccccc2c1 3167920 VWWJAOLYMQJIOK-FYWRMAATSA-N 280.370 6.163 0 50 CKAA CCCC[C@@H](CC)CC[C@@H](C)c1ccc2cccnc2c1O 5139056 YWACCMLWVBYNHR-HZPDHXFCSA-N 299.458 6.041 0 50 CKAA C[C@@](Cc1ccccc1)(c1ccccc1)[Si](C)(C)C 169831316 LFNCMPZXHPOMCR-GOSISDBHSA-N 268.476 5.064 0 50 CKAA CSc1ccc(NC(C)(C)CC(C)(C)C)cc1 257373337 WWEZCRIJFFRTOB-UHFFFAOYSA-N 251.439 5.035 0 50 CKAA CCOC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C 2510826 SNMLXTDVQDHSKS-UHFFFAOYSA-N 276.420 5.234 0 50 CKAA CCCCCC[C@@](C)(Sc1ccccc1)C(C)=O 45074605 PLSRHMUPDIBMNR-MRXNPFEDSA-N 264.434 5.097 0 50 CKAA CC1(Nc2ccc3c(c2)-c2ccccc2C3)CCCCC1 526058845 KVVVEBZCDYJNCD-UHFFFAOYSA-N 277.411 5.393 0 50 CKAA CC1=Nc2ccc3ccccc3c2[C@]1(C)Cc1ccccc1 40442531 SUUPXNJGESLRBB-OAQYLSRUSA-N 285.390 5.446 0 50 CKAA COc1ccc2cc(-c3nc4ccccc4s3)ccc2c1 200373837 CIOXLUWTMJCVAT-UHFFFAOYSA-N 291.375 5.125 0 50 CKAA Cc1cccc(N[C@@H]2CC3=C(CC2(C)C)C(C)(C)CCC3)c1 1228757 YYIGBFKGRNAFJV-LJQANCHMSA-N 297.486 6.102 0 50 CKAA Cc1cccc(/C=C/c2nc3cc(C)ccc3s2)c1 5710711 NEMZFXDORSILKZ-VQHVLOKHSA-N 265.381 5.084 0 50 CKAA O=Cc1c(Oc2ccccc2)cccc1Oc1ccccc1 5774943 AIOADXYIKYUVRL-UHFFFAOYSA-N 290.318 5.084 0 50 CKAA Oc1ccc2cc(C34CC5CC(CC(C5)C3)C4)ccc2c1 32270429 XZRBITOOYQYBPN-UHFFFAOYSA-N 278.395 5.013 0 50 CKAA CCC(c1ccccc1)(c1ccccc1)c1ccc(O)cc1 4829892 WCZMVGKSMRHGKA-UHFFFAOYSA-N 288.390 5.137 0 50 CKAA Cc1ccc(CCSc2c(Cl)cccc2Cl)cn1 5006737 FDTYMQRJCAXPNX-UHFFFAOYSA-N 298.238 5.032 0 50 CKAA CC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccccc1 122408 HLGROQBDTIFHFA-UHFFFAOYSA-N 296.414 5.577 0 50 CKAA Clc1ccc(-c2cc(Cl)ccc2Cl)cc1 2018353 VAHKBZSAUKPEOV-UHFFFAOYSA-N 257.547 5.314 0 50 CKAA biogenic CCCCCCC(=O)c1ccc(-c2ccccc2)cc1 2512548 YCPKHSFFVZYFMP-UHFFFAOYSA-N 266.384 5.507 0 50 CKAA in-vitro CCCCCC(C)(C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 43762750 AEJCPPXYYHULGN-IXDOHACOSA-N 296.495 5.597 0 50 CKAA Cc1ccc2c(c1)N=C(c1ccccc1)c1ccccc1O2 2566334 NEYYASDNLZTGRU-UHFFFAOYSA-N 285.346 5.270 0 50 CKAA CCCCc1ccc(NC(=O)c2ccccc2SC)cc1 2875955 GIVRQXLFTLDXJL-UHFFFAOYSA-N 299.439 5.003 0 50 CKAA C[C@H](c1ccccc1)N(c1ccccc1)[C@@H]1C=CCCC1 2325817601 DYLUCCHKQISXHI-YLJYHZDGSA-N 277.411 5.363 0 50 CKAA Oc1cc(-c2ccc(Cl)cc2Cl)ccc1Cl 65343498 ZLKBSRDGBIPMSV-UHFFFAOYSA-N 273.546 5.019 0 50 CKAA O=C(Nc1ccc2ccccc2c1)Nc1ccccc1Cl 284744 QNMKFKFGFZFRSQ-UHFFFAOYSA-N 296.757 5.137 0 50 CKAA CCCCc1ccc(NC(=O)Nc2ccc(C)cc2C)cc1 2165455 ADBLPWJSSQKEMQ-UHFFFAOYSA-N 296.414 5.290 0 50 CKAA CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC 3875777 WTTJVINHCBCLGX-ZDVGBALWSA-N 294.479 5.973 0 50 CKAA biogenic,in-vitro CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 100655211 GGYKPYDKXLHNTI-ZCNNSNEGSA-N 282.556 7.472 0 50 CKAA in-vitro CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 4474613 OYHQOLUKZRVURQ-HZJYTTRNSA-N 280.452 5.885 0 50 CKAA endogenous,world CC(C)(C)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 39225486 MLLYOJTZJSKVPO-UHFFFAOYSA-N 276.383 5.041 0 50 CKAA Clc1cc(Cl)c(OCc2ccccc2)c(Cl)c1 226109544 ZOWCAZZLRXJNTA-UHFFFAOYSA-N 287.573 5.226 0 50 CKAA C1=Cc2ccccc2C1=C(c1ccccc1)c1ccccc1 1589744 MWUQDVNGYMNUNV-UHFFFAOYSA-N 280.370 5.673 0 50 CKAA C[C@@]12CCC[C@@H]1[C@@H]1CC[C@H]3CCCC[C@]3(C)[C@H]1CC2 1908690606 QZLYKIGBANMMBK-SGYMCOKNSA-N 260.465 5.809 0 50 CKAA CC1=Cc2c(cccc2-c2ccc(C(C)(C)C)cc2)C1 80407086 FUDWOKXLGOJFFQ-UHFFFAOYSA-N 262.396 5.611 0 50 CKAA C[C@@H](c1ccccc1)C(c1ccccc1)c1ccccc1 3075445 UVGJVHUDMMBHRM-KRWDZBQOSA-N 272.391 5.622 0 50 CKAA biogenic,in-vitro CCC(CC)Nc1cc(-c2ccccc2)nc2ccccc12 4541741 PQYKDAPHUXZIPA-UHFFFAOYSA-N 290.410 5.502 0 50 CKAA CCCCCCC(=O)CCC[C@@H](C)CCCC(C)C 4578305 KHTCFGAGGCGUBB-KRWDZBQOSA-N 268.485 6.159 0 50 CKAA CCC[C@@H]1C(CC)=CC(CC)=CN1c1ccccc1 5139196 IAAASXBHFUJLHW-GOSISDBHSA-N 255.405 5.306 0 50 CKAA Cc1cc2c(cc1C)C1c3ccccc3C2c2ccccc21 49950977 OBAQDOIKWAMJOW-UHFFFAOYSA-N 282.386 5.291 0 50 CKAA C[C@H](CC(C)(C)C)CP(=O)(O)C[C@H](C)CC(C)(C)C 4521406 QUXFOKCUIZCKGS-ZIAGYGMSSA-N 290.428 5.401 0 50 CKAA in-vitro Clc1ccc2nc(Cl)cc(-c3ccccc3)c2c1 243159 FSVNVFMEUXPATP-UHFFFAOYSA-N 274.150 5.209 0 50 CKAA in-vitro CCc1cccc(CC)c1Nc1nc2ccccc2s1 300330 KSQFPKOQHVTGMR-UHFFFAOYSA-N 282.412 5.165 0 50 CKAA CCCCCC[C@@H](O)CCCCCCCCCCCO 4546721 KHLCTMQBMINUNT-GOSISDBHSA-N 286.500 5.211 0 50 CKAA biogenic CCCC[C@H](CC)CSC[C@H](CC)CCCC 16954949 UGASTCGQAJBUOO-IYBDPMFKSA-N 258.515 6.152 0 50 CKAA CC[C@H](C)C[C@@](C)(CC)c1ccc(O)c(Cl)c1 2332879095 CAHRRAZFHJOWMX-XHDPSFHLSA-N 254.801 5.150 0 50 CKAA O=C(CC1CCCCC1)c1ccc(-c2ccccc2)cc1 37354693 VIQFEOGHMAXIIG-UHFFFAOYSA-N 278.395 5.507 0 50 CKAA CC(C)(C)n1cc(-c2ccc(Cl)cc2)c2ccccc21 398431 KMBGBEGGIXCQCZ-UHFFFAOYSA-N 283.802 5.717 0 50 CKAA O=C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 72233150 XQXUWZVNQWBASZ-UHFFFAOYSA-N 299.584 5.072 0 50 CKAA CCc1ccc2c(c1)[C@@](C)(c1ccccc1)CC(C)(C)N2 2219475 ASQMKMDDYIPRCG-HXUWFJFHSA-N 279.427 5.149 0 50 CKAA Cc1cc2c(cc1C)-c1c(ssc1=S)C(C)(C)N2 2361911 BEMAVAXMEKMYJU-UHFFFAOYSA-N 293.482 5.484 0 50 CKAA CCCCSCCCCCCCCCCC(=O)O 4429794 WLQGZHKHDIWKQG-UHFFFAOYSA-N 274.470 5.115 0 50 CKAA Clc1ccc(Oc2ccc(NC[C@H]3C=CCC3)cc2)cc1 2325864720 YAQJYQOGASJQSU-AWEZNQCLSA-N 299.801 5.510 0 50 CKAA C[C@@H](c1ccccc1)N(c1ccccc1)[C@@H]1C=CCCC1 2325817598 DYLUCCHKQISXHI-FXAWDEMLSA-N 277.411 5.363 0 50 CKAA O=C(O)CCCCCCCCCCCc1ccccc1 1641890 IXEHFJJSVBVZHI-UHFFFAOYSA-N 276.420 5.215 0 50 CKAA biogenic,in-vitro CO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CCC[C@@]4(C)CC[C@H]32)C1 257346259 WJRVFKSWAPLNHT-QEXSQPQCSA-N 290.491 5.434 0 50 CKAA O=C(Nc1ccccc1)Oc1ccc(C2CCCCC2)cc1 4795246 AKOKSXHZJSIUNS-UHFFFAOYSA-N 295.382 5.345 0 50 CKAA CCCCc1ccc(NC(=S)Nc2ccc(C)cc2)cc1 6629395 DPARJPXPTPWMOS-UHFFFAOYSA-N 298.455 5.147 0 50 CKAA Fc1ccc(-c2cc(Cl)nc3c2CCCCCC3)cc1 22007107 PWYYKWZKLRXRSM-UHFFFAOYSA-N 289.781 5.200 0 50 CKAA CC(C)CCCC[C@H](C)CCOc1ccc(C(=O)O)cc1 4060388 PDVPAYQFLGYHJM-HNNXBMFYSA-N 292.419 5.006 0 50 CKAA Cc1c2cccc1CSCc1ccc(cc1)CSC2 4569617 QYMOYWOLXMBWCO-UHFFFAOYSA-N 286.465 5.175 0 50 CKAA O=C(Nc1ccc(Cl)cc1)Oc1cccc2ccccc12 395063 OINVYIJNFZHAHK-UHFFFAOYSA-N 297.741 5.104 0 50 CKAA Cc1ccc2c(=O)cc(-c3ccc(C(C)(C)C)cc3)oc2c1 2063417 LNWFESWYEQZRRK-UHFFFAOYSA-N 292.378 5.066 0 50 CKAA CCCCCC[C@H]1C[C@@H]1CCCCCCCC(=O)O 5820592 MUZYOAHCGSIXJH-HOTGVXAUSA-N 268.441 5.408 0 50 CKAA biogenic,in-vitro C[Si](C)(C)CCSCc1ccc(Cl)cc1Cl 725246461 WWRFIJCKOMTVBG-UHFFFAOYSA-N 293.335 5.565 0 50 CKAA CC[C@H](C)n1c(/C=C/c2ccccc2)nc2ccccc21 4818824 PDYGKSNWAOFRLV-BUYIWHAFSA-N 276.383 5.178 0 50 CKAA CC(C)c1ccc(CC(=O)Cc2ccc(C(C)C)cc2)cc1 148684850 PUYZOZADEJTOAS-UHFFFAOYSA-N 294.438 5.288 0 50 CKAA CC(C)(C)c1ccc(-c2ccc(C(=O)O)c(Cl)c2)cc1 65351408 OIFZCPFICBJFFO-UHFFFAOYSA-N 288.774 5.003 0 50 CKAA in-vitro C[C@@]12C=CCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257346237 VYLBHVHOLJBIFH-JWXAEQQXSA-N 258.449 5.585 0 50 CKAA C1=CC[C@]23CSC[C@]2(C1)CCc1ccc2ccccc2c13 101037658 WPSULXBJQBVTMR-VQTJNVASSA-N 292.447 5.107 0 50 CKAA CC[C@@H](C)c1ccc(NC(=O)c2cccc(Cl)c2)cc1 183530 NDLJTESETNKRMP-GFCCVEGCSA-N 287.790 5.106 0 50 CKAA CC[C@@H](C)c1ccccc1NC(=O)c1ccc(Cl)cc1 383654 QJJABKFHHYOXSP-GFCCVEGCSA-N 287.790 5.106 0 50 CKAA CC1(c2ccc(C3(C)CCCCC3)cc2)CCCCC1 2162311 OAWOGCQIFNPXTG-UHFFFAOYSA-N 270.460 6.130 0 50 CKAA Cc1cc(Nc2ccccc2Cl)c2cccc(C)c2n1 256329 IYOYYTXNEAMCPX-UHFFFAOYSA-N 282.774 5.249 0 50 CKAA CCc1ccc2c(c1)[C@](C)(c1ccccc1)CC(C)(C)N2 2219473 ASQMKMDDYIPRCG-FQEVSTJZSA-N 279.427 5.149 0 50 CKAA CC(C)c1ccc(C(=O)c2ccc(Cl)c(Cl)c2)cc1 4254531 MFPLPBSZEBSIFM-UHFFFAOYSA-N 293.193 5.348 0 50 CKAA C[C@@]12CCC[C@@H]1[C@H]1CC[C@H]3CCCC[C@]3(C)[C@@H]1CC2 253495800 QZLYKIGBANMMBK-QMROVXIMSA-N 260.465 5.809 0 50 CKAA FC(F)(F)[s+]1c2ccccc2c2ccccc21 4290203 UVFIXEGOSUKAPD-UHFFFAOYSA-N 253.268 5.218 0 50 CKAA in-vitro [CH]1[CH][CH][C](P(C2CCCCC2)C2CCCCC2)[CH]1 100032932 VJSVJYMVXBWWJP-UHFFFAOYSA-N 261.369 5.496 0 50 CKAA O=C(Nc1ccc(Cl)cc1)Nc1ccc2ccccc2c1 392877 YUGWOJFOEIUCNJ-UHFFFAOYSA-N 296.757 5.137 0 50 CKAA CCCCN(CCCC)C(=O)Nc1cccc2ccccc12 2163965 XXOGYCAOBBOUFL-UHFFFAOYSA-N 298.430 5.274 0 50 CKAA CCCCOc1ccc(-c2nc3ccccc3s2)cc1 4827081 NIHLWUIVZOPFKF-UHFFFAOYSA-N 283.396 5.142 0 50 CKAA COc1ccc(-c2ccccc2)cc1N[C@@H]1CCC[C@@H](C)C1 2465788 QBWVIRMQTUBLOI-CRAIPNDOSA-N 295.426 5.353 0 50 CKAA CCCCC[C@@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)O 4097549 CCPPLLJZDQAOHD-BEBBCNLGSA-N 296.451 5.096 0 50 CKAA endogenous,in-man CCCCC[C@H]1CC[C@H](C2CCC(=O)CC2)CC1 245219473 OZLFNAZSDVXEFU-SHTZXODSSA-N 250.426 5.132 0 50 CKAA COc1ccc(/C=C/c2cc(Cl)cc(Cl)c2)cc1 13607308 YDVZIQMQLZBUKX-NSCUHMNNSA-N 279.166 5.172 0 50 CKAA in-vitro O=Cc1ccc(N(c2ccccc2)c2ccccc2)s1 201448905 NFNLWOTVDASEJU-UHFFFAOYSA-N 279.364 5.030 0 50 CKAA C[C@H](c1ccccc1)N(c1ccccc1)[C@H]1C=CCCC1 2325817600 DYLUCCHKQISXHI-XLIONFOSSA-N 277.411 5.363 0 50 CKAA CCCCOP(=O)(Cc1ccccc1)OCCCC 2146781 ARIYRPOBFJRCEU-UHFFFAOYSA-N 284.336 5.013 0 50 CKAA CCCCCC[C@@H](O)C/C=C/CCCCCCCC(=O)O 3875925 WBHHMMIMDMUBKC-XLNAKTSKSA-N 298.467 5.079 0 50 CKAA biogenic,in-vivo CC(C)CCCCCCCCCCCCCC(=O)O 4557076 IIUXHTGBZYEGHI-UHFFFAOYSA-N 270.457 5.798 0 50 CKAA biogenic,in-man C1=CCC2C(c3ccccc3)C(C1)C2c1ccccc1 71786010 XPFLSIQKGJJERW-UHFFFAOYSA-N 260.380 5.150 0 50 CKAA CC[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 257356717 JWMFYGXQPXQEEM-FVVROYIQSA-N 288.519 6.445 0 50 CKAA Cc1cc(C)c(C)c(OCCCCCSC(C)C)c1 2880530 MERQZVARTAUANM-UHFFFAOYSA-N 280.477 5.303 0 50 CKAA CCc1ccc(-c2cc(NC(C)C)c3ccccc3n2)cc1 4542575 GDDZQLYWAFZIGT-UHFFFAOYSA-N 290.410 5.285 0 50 CKAA CC(C)(CNCc1ccc2c(c1)CCCC2)C1CCCCC1 2325769715 AWYYSCMUUXKTFO-UHFFFAOYSA-N 299.502 5.262 0 50 CKAA COC1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@H]32)C1 5275736 UWXPNUISGKFWPT-CYQMMEFHSA-N 288.475 5.559 0 50 CKAA Cc1ccc(C(C)C)c(OC(=O)Nc2c(C)cccc2C)c1 400287 WRSATAVQPSXVJE-UHFFFAOYSA-N 297.398 5.346 0 50 CKAA COc1ccc(SC2(Sc3ccccc3)CC2)cc1 2519696 QJZAFAZVWCVPBN-UHFFFAOYSA-N 288.437 5.070 0 50 CKAA CCC[C@H]1CC[C@H](c2ccc(Br)cc2)CC1 242495703 GMZABADCQVWQPS-JOCQHMNTSA-N 281.237 5.523 0 50 CKAA CCc1cccc(C)c1NC(=O)c1csc2ccccc12 1056174 BSGQKROMGWZMOH-UHFFFAOYSA-N 295.407 5.024 0 50 CKAA CC[C@H](C)c1ccc(NCCC(=O)c2ccc(C)cc2)cc1 5949848 NCFMFEUNZSMNEE-INIZCTEOSA-N 295.426 5.193 0 50 CKAA c1ccc(-c2cnc(-c3cccc4ccccc34)o2)cc1 39343 WWVFJJKBBZXWFV-UHFFFAOYSA-N 271.319 5.162 0 50 CKAA in-vitro COc1ccc(CNc2cc(C)cc(C)c2)c2ccccc12 4309372 MNWGPLKYQLZIQL-UHFFFAOYSA-N 291.394 5.077 0 50 CKAA Cc1cc(C=C2c3ccccc3-c3ccccc32)oc1C 2546486 ACDDLIMQTQASCQ-UHFFFAOYSA-N 272.347 5.466 0 50 CKAA CCCCN(CCCC)C(=O)c1ccc(C(C)(C)C)cc1 5419414 SBIXRCIAUQRFCF-UHFFFAOYSA-N 289.463 5.027 0 50 CKAA CCCCCC[C@@H]1C[C@H]1CCCCCCCCCC(=O)O 4654962 IJKRDVKGCQRKBI-QZTJIDSGSA-N 296.495 6.188 0 50 CKAA biogenic,in-vitro CC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 64219762 XOJVVFBFDXDTEG-KDURUIRLSA-N 268.529 7.082 0 50 CKAA endogenous,in-man Cc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1 1574219 KCTYMDUWWAPGIO-UHFFFAOYSA-N 296.369 5.128 0 50 CKAA c1ccc(Nc2ccc3sc4ccccc4c3c2)cc1 114816368 MZKZCGLQGDKMBI-UHFFFAOYSA-N 275.376 5.798 0 50 CKAA S=c1cc(-c2ccccc2)oc(-c2ccccc2)c1 201078 OKTBDSGUQCPPJU-UHFFFAOYSA-N 264.349 5.343 0 50 CKAA biogenic CCCC[C@@H](CC)CC[C@H](C)c1ccc2cccnc2c1O 5139058 YWACCMLWVBYNHR-JKSUJKDBSA-N 299.458 6.041 0 50 CKAA CCCCNCCCCCCOc1ccccc1C(C)C 2899329 KWRVTVHQNHWGGA-UHFFFAOYSA-N 291.479 5.139 0 50 CKAA CCN(CC)c1ccc(-c2ccc(N(CC)CC)cc2)cc1 3135412 BDZHBJPMMZFUJV-UHFFFAOYSA-N 296.458 5.046 0 50 CKAA CC1=Cc2cccc(-c3ccc(C(C)(C)C)cc3)c2C1 82165272 PTXKTRAWAVSZKX-UHFFFAOYSA-N 262.396 5.611 0 50 CKAA Oc1c([C@@H]2C[C@H]3CC[C@H]2C3)cccc1[C@@H]1C[C@H]2CC[C@H]1C2 101811739 CMUPUWMGKLIQRY-HSGSIZQLSA-N 282.427 5.199 0 50 CKAA Cc1oc2ccccc2c1-c1csc(-c2ccccc2)n1 617010 INXQLMWKSWGXFA-UHFFFAOYSA-N 291.375 5.532 0 50 CKAA Cc1cccc(C)c1NC(=O)/C=C/c1ccc(C(C)C)cc1 1227653 ZRMQCGOIRUKQLO-JLHYYAGUSA-N 293.410 5.079 0 50 CKAA CCCCc1ccc(-c2ccc(Br)cc2)cc1 49588459 KAWPTSPOSZBAHH-UHFFFAOYSA-N 289.216 5.459 0 50 CKAA Cc1ccc(C)c(NC(=O)Nc2cccc3ccccc23)c1 399284 JXSHFSCMNXNYJT-UHFFFAOYSA-N 290.366 5.101 0 50 CKAA Cc1ccc(SCCC(=O)c2ccc(Cl)cc2)cc1 172859 KANGNWFYCBSPHT-UHFFFAOYSA-N 290.815 5.014 0 50 CKAA Cc1cc(C)c(C)c(C(=O)c2c(C)c(C)cc(C)c2C)c1C 1009170 TWRXWRRZJNNOBP-UHFFFAOYSA-N 294.438 5.385 0 50 CKAA CC(C)(c1ccco1)c1ccc(C(C)(C)c2ccco2)o1 2519519 GYIYAKGWZREDCA-UHFFFAOYSA-N 284.355 5.117 0 50 CKAA CC[C@@H]1Nc2ccc(C)cc2[C@@H](Nc2ccc(C)cc2)[C@@H]1C 4713905 KPYCVMHJVPEANK-BPAFIMBUSA-N 294.442 5.297 0 50 CKAA Cc1ccc2oc3c(c2c1)-c1oc(C)cc1[C@@H](C)CC3 5547793 XHIDRXMOSNOEGD-NSHDSACASA-N 266.340 5.359 0 50 CKAA biogenic CCC1(CC)O[C@@H](C2CCCCC2)Nc2ccccc21 2191677 BPHZJOCKIJAVOM-KRWDZBQOSA-N 273.420 5.050 0 50 CKAA Cc1ccc2oc(-c3ccc(C(C)(C)C)cc3)cc(=O)c2c1 2063416 XOYUNAVTOSGUSY-UHFFFAOYSA-N 292.378 5.066 0 50 CKAA CCCCCCn1c2ccccc2c2cc(C(C)=O)ccc21 3633926 XBKLJGXQAKEAJL-UHFFFAOYSA-N 293.410 5.577 0 50 CKAA Cc1cc([C@@H]2C[C@H]3CC[C@H]2C3)c(O)c([C@@H]2C[C@H]3CC[C@H]2C3)c1 102674084 AXOHAQBXUBUNOQ-UXJCHEOYSA-N 296.454 5.508 0 50 CKAA CC1(C)[C@H]2CC[C@]1(C)C1=C2[C@H]2C(=C1)[C@@]1(C)CC[C@H]2C1(C)C 257356698 JSCXNLGZCCCCCQ-LOGMAICCSA-N 282.471 5.751 0 50 CKAA CCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1 2512494 ROJCBWVSXWIGAL-UHFFFAOYSA-N 282.383 5.175 0 50 CKAA in-vitro CCCCCc1ccc(NC(=O)Nc2ccccc2)cc1 5712479 GJYYENNMGXHOSU-UHFFFAOYSA-N 282.387 5.063 0 50 CKAA CC(C)CCCCCCCCCCCCC(=O)O 4557091 ZONJATNKKGGVSU-UHFFFAOYSA-N 256.430 5.408 0 50 CKAA endogenous,in-man CC1(C)O[C@H](CC2CCCCC2)[C@@H](CC2CCCCC2)O1 3136758 ORMLGOJSXHSZAX-QZTJIDSGSA-N 294.479 5.447 0 50 CKAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118916168 YRLBWYBAALVUGC-PAPWGAKMSA-N 290.491 5.170 0 50 CKAA biogenic,in-vitro Cc1ccc(OCCCCOc2ccc(C)c(C)c2)cc1C 2875168 NODBLIMSTFFGOD-UHFFFAOYSA-N 298.426 5.158 0 50 CKAA CC[C@](C)(O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 4582938 CVPIIXFZNPKANT-ZCNNSNEGSA-N 298.555 6.587 0 50 CKAA Clc1cc(Cl)c(Cl)c(-n2cccc2)c1Cl 138055 TZDGDKGBXZCKAF-UHFFFAOYSA-N 280.969 5.091 0 50 CKAA c1ccc(-c2ccc(-c3cnc(-c4ccccc4)o3)cc2)cc1 1225974 GCQCIPNRUROCBG-UHFFFAOYSA-N 297.357 5.676 0 50 CKAA biogenic CC(C)(C)CC(=O)Nc1ccccc1Sc1ccccc1 2875476 HGWYIJFWPDXZEY-UHFFFAOYSA-N 299.439 5.213 0 50 CKAA CC(C)=CCC/C(C)=C/CC(C)(C)[C@H]1OCC[C@@H](C)O1 4026339 XXNGHILYVVLANY-GUJBPHSMSA-N 280.452 5.247 0 50 CKAA biogenic c1ccc2c(c1)-c1ccccc1C21C2CC3CC(C2)CC1C3 117095732 LGYQERJJBDQQHH-UHFFFAOYSA-N 286.418 5.409 0 50 CKAA CC(=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 12358879 LTUMRKDLVGQMJU-IUBLYSDUSA-N 262.437 5.775 0 50 CKAA biogenic,in-vitro Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl 2216 XEFQLINVKFYRCS-UHFFFAOYSA-N 289.545 5.145 0 50 CKAA biogenic,fda c1csc(-c2nc3ccccc3nc2-c2cccs2)c1 395869 ZFWBPJPGICYCIV-UHFFFAOYSA-N 294.404 5.087 0 50 CKAA C1C[C@H]2CC[C@@H]3C/C(=C4/C[C@@H]5CC[C@@H]6CC[C@@H]4[C@@H]56)[C@@H]1[C@H]23 230116164 AOWHLZZVICSVMV-SVMBMZKRSA-N 268.444 5.195 0 50 CKAA ClC(Cl)(Cl)C(c1ccccc1)c1ccccc1 1673042 ZADGQTHIZZOKGE-UHFFFAOYSA-N 285.601 5.189 0 50 CKAA in-vitro c1ccc(-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1 120193 WMAXWOOEPJQXEB-UHFFFAOYSA-N 298.345 5.071 0 50 CKAA Cc1ccc2cc(C)c(Nc3ccc(Cl)cc3)nc2c1 231822 QWWZMEVMLJBGJR-UHFFFAOYSA-N 282.774 5.249 0 50 CKAA CC/C=C/CCCCCCCCCCOC(C)=O 5273918 YJINQJFQLQIYHX-SNAWJCMRSA-N 254.414 5.027 0 50 CKAA in-vitro c1ccc2cc(Oc3ccc4ccccc4c3)ccc2c1 2560621 DZRLNYVDCIYXPG-UHFFFAOYSA-N 270.331 5.785 0 50 CKAA in-vitro CCOC(=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C 135708076 DBIGWDKFBCAHKC-VBTNMCOTSA-N 288.431 5.135 0 50 CKAA Cc1cc(Nc2cc(Cl)ccc2C)c2ccccc2n1 256336 UEOXFXNTDHEISI-UHFFFAOYSA-N 282.774 5.249 0 50 CKAA CCCCCC[C@@H](CCCC)Cc1cccs1 113229105 UWBYNTPTARLVDJ-OAHLLOKOSA-N 252.467 6.067 0 50 CKAA CC1(C2CCCCC2)c2ccccc2-c2ccccc21 3075473 LSLMRJQHMXQNEF-UHFFFAOYSA-N 262.396 5.553 0 50 CKAA CCCCP(=O)(CCCC)Cc1ccccc1 1994636 PEFGTWNVPWGPEY-UHFFFAOYSA-N 252.338 5.150 0 50 CKAA Cc1cccn2cc(/C=C/c3cccc4ccccc34)cc12 5943219 QOASPLZBXSZDFG-VAWYXSNFSA-N 283.374 5.571 0 50 CKAA Cc1ccc(C(Cl)(c2ccccc2)c2ccccc2)cc1 66325975 VUTZFAOGDXUYEJ-UHFFFAOYSA-N 292.809 5.526 0 50 CKAA in-vitro C1=NCCCCCCCCCCCCN=Cc2ccc1cc2 254413991 YAYWWJSNDWCXNA-UHFFFAOYSA-N 298.474 5.439 0 50 CKAA C[C@@H](Nc1ccc2scnc2c1)c1cccc(Cl)c1 495723616 HZAFFFIDKMBPAA-SNVBAGLBSA-N 288.803 5.123 0 50 CKAA Cc1ccc(Oc2ccccc2)c(-c2ccccc2)c1 112979385 XVEGTJAMKNVCMB-UHFFFAOYSA-N 260.336 5.454 0 50 CKAA C1C[C@@H]2CC[C@H]3/C(=C4\C[C@H]5CC[C@H]6CC[C@@H]4[C@H]65)C[C@H]1[C@@H]23 216400537 AOWHLZZVICSVMV-UAPGDMHRSA-N 268.444 5.195 0 50 CKAA CC(C)c1ccccc1NC(=O)Nc1ccccc1Cl 6347857 SSUKBHYYJFHLCL-UHFFFAOYSA-N 288.778 5.107 0 50 CKAA CC12c3ccccc3C(C)(c3ccccc31)c1ccccc12 68568342 UAGSYLDTDRCQAE-UHFFFAOYSA-N 282.386 5.022 0 50 CKAA c1ccc(-c2nc3sc(-c4ccccc4)nc3s2)cc1 47442 GEUMATNMPIDQNQ-UHFFFAOYSA-N 294.404 5.087 0 50 CKAA CC(C)(SC(=S)c1ccccc1)c1ccccc1 71773498 KOBJYYDWSKDEGY-UHFFFAOYSA-N 272.438 5.031 0 50 CKAA CC1(C)CCC[C@]2(C)C1=CC[C@@H]1[C@H]3CCC[C@@]3(C)CC[C@H]12 253597618 RAYCKELWUDCADQ-QEXBRPHWSA-N 286.503 6.366 0 50 CKAA CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO)C(C)(C)CCC1 12496764 FPIPGXGPPPQFEQ-IOUUIBBYSA-N 286.459 5.510 0 50 CKAA endogenous,in-man C(=C\c1cccc2ccccc12)\c1ccc2ccccc2c1 38153032 VWWJAOLYMQJIOK-SQFISAMPSA-N 280.370 6.163 0 50 CKAA CC(C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 1704769 XOJVVFBFDXDTEG-RTBURBONSA-N 268.529 7.082 0 50 CKAA endogenous,in-man CC(C)(C)c1ccc(CCc2ccc(C(C)(C)C)cc2)cc1 3075447 WSPBJQKQBBNHSH-UHFFFAOYSA-N 294.482 6.067 0 50 CKAA Cc1ccc(CC(Cl)(Cl)c2ccc(C)cc2)cc1 2519557 LNEBBCFOSDSIKG-UHFFFAOYSA-N 279.210 5.177 0 50 CKAA Cc1ccc(S/C=C/Sc2ccccc2)cc1 3075588 OMKLUTDHWWFVQN-VAWYXSNFSA-N 258.411 5.351 0 50 CKAA C1C2CC3CC1CC(C2)C3=C1C2CC3CC(C2)CC1C3 59803725 KRDXURLKZNAXAQ-UHFFFAOYSA-N 268.444 5.195 0 50 CKAA CC(=O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1 33939 ITFUMFBPBDGSPW-UHFFFAOYSA-N 295.769 5.066 0 50 CKAA Clc1nc2ccccc2c(Cl)c1-c1ccccc1 157941 AJFBGQFLYLZASL-UHFFFAOYSA-N 274.150 5.209 0 50 CKAA in-vitro CC(C)c1ccc(/C=C/C(=O)Nc2ccccc2Cl)cc1 293883 SKOULCPKHSAUPJ-FMIVXFBMSA-N 299.801 5.115 0 50 CKAA CCCCCC1CCC(C2CCC(=O)CC2)CC1 2525465 OZLFNAZSDVXEFU-UHFFFAOYSA-N 250.426 5.132 0 50 CKAA Clc1ccc(-c2ccc(-c3ccc(Cl)cc3)o2)cc1 5769192 YRYNSQBOIQMPFS-UHFFFAOYSA-N 289.161 5.920 0 50 CKAA CCCCC[C@@H]1O[C@H]1C/C=C\CCCCCCCC(=O)O 4726636 CCPPLLJZDQAOHD-BTDPBSJTSA-N 296.451 5.096 0 50 CKAA endogenous,in-man Clc1ccc(/C=C/c2cc(Cl)cc(Cl)c2)cc1 36159921 JMYNPQVCVQVODQ-OWOJBTEDSA-N 283.585 5.817 0 50 CKAA in-vitro Cc1c(-c2ccccc2)n(Cc2ccccc2)c2ccccc12 980088 SUFTVTAWGLLPEC-UHFFFAOYSA-N 297.401 5.665 0 50 CKAA Clc1ccc(Cl)c(-c2cc3ccccc3[nH]2)c1 1519029 XUSVEDVTSOVFDS-UHFFFAOYSA-N 262.139 5.142 0 50 CKAA CC(C)c1ccccc1NC(=O)c1cccc2ccccc12 1170327 GMVXIUHHPJYVAZ-UHFFFAOYSA-N 289.378 5.216 0 50 CKAA Cc1sc(-c2ccc(F)c(F)c2)nc1-c1ccccc1 98071599 QBIUFACZIBXRIX-UHFFFAOYSA-N 287.334 5.064 0 50 CKAA CC1(C)c2ccccc2-c2cc3[nH]c4ccccc4c3cc21 112974437 MVAOYMNWVVRUPL-UHFFFAOYSA-N 283.374 5.627 0 50 CKAA in-vitro CC[C@@H](C)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 101555 ZRVOEUULKIVHPC-GFCCVEGCSA-N 287.790 5.106 0 50 CKAA C1CCC(P(C2CCCCC2)C2CCCCC2)CC1 1606139 WLPUWLXVBWGYMZ-UHFFFAOYSA-N 280.436 6.466 0 50 CKAA in-vitro c1ccc2cc(CSc3nc4ccccc4[nH]3)ccc2c1 453227 ZKSWYXHOXOOVBW-UHFFFAOYSA-N 290.391 5.008 0 50 CKAA c1ccc(-c2ccc(-c3ncc(-c4ccccc4)o3)cc2)cc1 1232570 RQGVWYIZAUHBBE-UHFFFAOYSA-N 297.357 5.676 0 50 CKAA CC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 16051588 GGYKPYDKXLHNTI-UFYCRDLUSA-N 282.556 7.472 0 50 CKAA in-vitro Clc1ccc([C@H]2CC(C3CC3)=NN2c2ccccc2)cc1 135863 HEHWIBQALNWPTE-GOSISDBHSA-N 296.801 5.057 0 50 CKAA Oc1ccc2cc(-c3ccc4cc(O)ccc4c3)ccc2c1 1234471 SRSIVKZVRZLXLZ-UHFFFAOYSA-N 286.330 5.071 0 50 CKAA Cc1cc(N[C@@H]2CCCC[C@H]2C)nc2cc(Cl)ccc12 23634598 BPIWODJPVVAGSX-IAQYHMDHSA-N 288.822 5.187 0 50 CKAA CCC[C@H]1CC[C@H]([C@H]2CC[C@H](OCC)CC2)CC1 242701485 WFNGXXFOYRNZIV-GARHLSDISA-N 252.442 5.188 0 50 CKAA Fc1ccccc1-c1nc(-c2c[nH]c3ccccc23)cs1 2881488 DZGXMKWHDFPOOO-UHFFFAOYSA-N 294.354 5.098 0 50 CKAA CC1(C)CC(/C=C/c2ccccc2)=Nc2ccccc2N1 4810322 LPYBZGHTHOZEDU-OUKQBFOZSA-N 276.383 5.067 0 50 CKAA CC1(C)[C@H]2CC[C@H]1[C]1[C]2[CH][C]2[C]1[C@H]1CC[C@@]2(C)C1(C)C 257356861 KSYVPUVZWRGEAH-LKWXMQFFSA-N 267.436 5.024 0 50 CKAA Cc1cc2c(o1)-c1c(oc3ccc(Cl)cc13)CC[C@H]2C 68447 PNYZJUYQCXUZNB-SECBINFHSA-N 286.758 5.704 0 50 CKAA biogenic CC1(C)[C@H]2C(c3ccccc3)=CC=C(c3ccccc3)[C@H]21 71785439 NIUSYCZIQLCVOY-BGYRXZFFSA-N 272.391 5.439 0 50 CKAA CCCCCC1CCC([C@H]2CC[C@H](C(=O)O)CC2)CC1 242688517 VRPANQODGRNWRV-GWEOLNPGSA-N 280.452 5.264 0 50 CKAA Clc1ccc(/C=C/c2ccc3ccccc3n2)cc1 13141514 PWZHLFSCFYMSMR-YRNVUSSQSA-N 265.743 5.059 0 50 CKAA c1cc2ccc1CCCCCc1ccc(cc1)CCCC2 71782882 JWLNOYBWELCTKM-UHFFFAOYSA-N 278.439 5.521 0 50 CKAA Cc1cc(C)c(NC(=O)c2ccc(C(C)(C)C)cc2)c(C)c1 994047 PSRBUXFWVYQTQG-UHFFFAOYSA-N 295.426 5.162 0 50 CKAA Cc1cccc(OCCCCOc2cccc(C)c2C)c1C 2880361 MRWRBKDYZIRLPZ-UHFFFAOYSA-N 298.426 5.158 0 50 CKAA Clc1ccc(-c2n[nH]c3cc4ccccc4cc23)cc1 4809738 XMTSVBSKWVCGPB-UHFFFAOYSA-N 278.742 5.037 0 50 CKAA CC1=C[C@@]23C=CC[C@]2(CCCCCCCCCC3)C1 101093405 AFAKSANPYCDJSP-RTBURBONSA-N 258.449 6.184 0 50 CKAA CC1(C)[C@H]2CC[C@]1(C)C1=C2[C@@H]2C(=C1)[C@@]1(C)CC[C@H]2C1(C)C 257356697 JSCXNLGZCCCCCQ-INGWOHFNSA-N 282.471 5.751 0 50 CKAA c1ccc(-c2cc3ccccc3n2-c2ccccc2)cc1 4520900 BRIKLJCDBBFRAE-UHFFFAOYSA-N 269.347 5.298 0 50 CKAA Clc1ccc2cc(OCc3ccccc3)ccc2c1 261494529 ZUHPHTRCVUYWGI-UHFFFAOYSA-N 268.743 5.072 0 50 CKAA Cc1cccc(C)c1Nc1nc(-c2ccccc2)cs1 381927 OFJFQYHGTLTVEH-UHFFFAOYSA-N 280.396 5.171 0 50 CKAA C(=C\c1ccc(/C=C\c2ccccc2)cc1)\c1ccccc1 71787036 IJAAWBHHXIWAHM-XSYHWHKQSA-N 282.386 6.027 0 50 CKAA CCCC[C@@H](Nc1ccccc1)c1ccccc1Cl 2173240 FCXJXMSFDULVIM-QGZVFWFLSA-N 273.807 5.683 0 50 CKAA CC1(C)CCC2=C1CC[C@@H]1[C@H]2CCC2=CC(=O)CC[C@]21C 4655322 SPKAUGWCKWXQFM-QKYXUNIQSA-N 284.443 5.219 0 50 CKAA biogenic c1csc(SCCCCSc2cccs2)c1 22018401 RHHLFSKLWQQJQC-UHFFFAOYSA-N 286.512 5.474 0 50 CKAA CC[C@](C)(CCC(=O)c1ccccc1)c1ccccc1 3136943 PBXUYLIQWYVYAN-LJQANCHMSA-N 266.384 5.017 0 50 CKAA CCc1ccc(-c2ccc([C@H]3CC[C@H](CC)CC3)cc2)cc1 245189292 NEAGSXDGULBVPX-KESTWPANSA-N 292.466 6.600 0 50 CKAA Oc1cccc2scc(-c3cc4occc4cc3F)c12 1875342004 SSKGGINVKFCEJH-UHFFFAOYSA-N 284.311 5.159 0 50 CKAA C[C@@H](Cc1ccccc1)NC1(c2ccccc2)CCCCC1 96026703 HBNZBIBSNLRUDL-SFHVURJKSA-N 293.454 5.067 0 50 CKAA CCCSC(=O)Nc1cc(C(F)(F)F)ccc1Cl 2147424 MGGXEFZRHHDMQT-UHFFFAOYSA-N 297.729 5.034 0 50 CKAA Cc1ccc(-c2cnc(-c3ccccc3C)c(=S)[nH]2)cc1 407162 CCTBDUILGABYKU-UHFFFAOYSA-N 292.407 5.090 0 50 CKAA CC[C@@H](C)c1ccccc1NC(=O)c1ccc(C(C)C)cc1 1131834 IAYLFFGRXLXLNM-OAHLLOKOSA-N 295.426 5.576 0 50 CKAA Cc1ccc2nc(-c3ccncc3)cc(-c3ccccc3)c2c1 1077304 PPVBXIWNUGYMPA-UHFFFAOYSA-N 296.373 5.272 0 50 CKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2 2250808 FQQSYGBRPKTQGF-UHFFFAOYSA-N 279.455 5.175 0 50 CKAA CCCc1cc(-c2nc(-c3ccc(C)cc3)cs2)ccn1 2262581 ZROSUBKIGBSZCG-UHFFFAOYSA-N 294.423 5.133 0 50 CKAA in-vitro COc1ccc(-c2ccc(-c3ccc(OC)cc3)s2)cc1 405078 SNVBIBDQUGLRIV-UHFFFAOYSA-N 296.391 5.099 0 50 CKAA in-vivo Cc1cc(-c2ccc(OCc3ccccc3)cc2)ccc1F 74937822 QKLGMKJGHUXNHM-UHFFFAOYSA-N 292.353 5.380 0 50 CKAA in-vitro C1C[C@@H]2[C@H]3[C@H]1CC[C@@H]3C[C@H]2[C@H]1C[C@@H]2CC[C@@H]3CC[C@@H]1[C@@H]23 253595383 CQRFEJAMJYVOIJ-LNMVLXHWSA-N 270.460 5.131 0 50 CKAA Clc1ccc(CSc2nc3ccccc3s2)cc1 202638 MHPLBFVYJVGKFF-UHFFFAOYSA-N 291.828 5.242 0 50 CKAA biogenic CC(=C=CC(C)(C)[C@@H]1OCC[C@@H](C)O1)CCC=C(C)C 2904834 HBRPOZMVZKEUDD-LNWQKJIFSA-N 278.436 5.012 0 50 CKAA biogenic CCSc1cccc(N[C@@H](C)[C@@H]2CCC(C)=C(C)C2)c1 2325817719 PQZDHBIHCZUJCO-JKSUJKDBSA-N 289.488 5.736 0 50 CKAA CC(C)(C)Nc1cc(-c2cccs2)nc2ccccc12 407602 SGIIDPGYZKLBTK-UHFFFAOYSA-N 282.412 5.174 0 50 CKAA CC(C)c1ccccc1NC(=O)c1ccc2ccccc2c1 1179368 HMZWRVAOZBQODI-UHFFFAOYSA-N 289.378 5.216 0 50 CKAA C(/C=C/c1ccccc1)=C1c2ccccc2-c2ccccc21 1724436 FDELSKWIDIUQDN-DHZHZOJOSA-N 280.370 5.812 0 50 CKAA Cc1ccc2oc3c(c2c1)-c1oc(C)cc1[C@H](C)CC3 5547795 XHIDRXMOSNOEGD-LLVKDONJSA-N 266.340 5.359 0 50 CKAA biogenic O=C(CC(c1ccccc1)c1ccccc1)c1ccccc1 1225189 WYRBITQXPQGTBL-UHFFFAOYSA-N 286.374 5.092 0 50 CKAA Fc1ccc(CNc2ccc3c(c2)oc2ccccc23)cc1 4622009 PKOQGYZFMOEAKJ-UHFFFAOYSA-N 291.325 5.337 0 50 CKAA Clc1cccc(Nc2c3c(nc4ccccc24)CCC3)c1 122821 VPKVFHNOGYCRRP-UHFFFAOYSA-N 294.785 5.121 0 50 CKAA CCC(CC)NCc1ccc2c(c1)c1ccccc1n2CC 2466226 JJIWESADTBLXAR-UHFFFAOYSA-N 294.442 5.093 0 50 CKAA CCCCC/C=C\C/C=C\CCCCCCCCO 4556692 JXNPEDYJTDQORS-HZJYTTRNSA-N 266.469 5.792 0 50 CKAA in-vitro CC[C@H](C)c1ccc(NCCC(=O)c2ccc(F)cc2)cc1 5949850 TZSKLNUXUMFQGA-AWEZNQCLSA-N 299.389 5.024 0 50 CKAA Oc1c([C@H]2C[C@H]3CC[C@H]2C3)cccc1[C@H]1C[C@H]2CC[C@H]1C2 250774754 CMUPUWMGKLIQRY-VRBUCKFRSA-N 282.427 5.199 0 50 CKAA Cc1ccc(Cl)cc1NC(=O)c1cccc2ccccc12 295862 BNXQMOUVBGLZEM-UHFFFAOYSA-N 295.769 5.054 0 50 CKAA CC(=O)c1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1 70138369 HPIKXCXBZZKEED-UHFFFAOYSA-N 299.128 5.127 0 50 CKAA C1=Cc2ccccc2C(=Cc2ccccc2)c2ccccc21 71772333 BHFDVQCYHZTHHN-UHFFFAOYSA-N 280.370 5.759 0 50 CKAA CC(C)(C)P(Oc1cccc2cccnc12)C(C)(C)C 86012925 YQGSMFFFCCUOHT-UHFFFAOYSA-N 289.359 5.608 0 50 CKAA CCc1ccccc1Nc1nc(-c2ccccc2)cs1 73620 VBFHHTJYRIMAMM-UHFFFAOYSA-N 280.396 5.116 0 50 CKAA CC(C)=CC[C@](C)(C(=O)c1ccccc1)[Si](C)(C)C 169831336 BGXAOLIKCKCIJQ-QGZVFWFLSA-N 274.480 5.324 0 50 CKAA CCCC[C@H]1CC[C@H]([C@H]2CC[C@H](CCC)CC2)CC1 242648531 QYGWJCMCLQAINT-VVPTUSLJSA-N 264.497 6.590 0 50 CKAA in-vitro O=C(NC1CCCCCCCCCCC1)c1cccs1 2179328 HPCMFIHQXFCYDA-UHFFFAOYSA-N 293.476 5.151 0 50 CKAA O=Cc1ccc(N2c3ccccc3Oc3ccccc32)cc1 2325704359 CPOUKOZMTLVFGI-UHFFFAOYSA-N 287.318 5.075 0 50 CKAA COc1cccc(N(c2ccccc2)c2ccccc2)c1 25760086 MVIPGWFTBPVNBJ-UHFFFAOYSA-N 275.351 5.165 0 50 CKAA CCc1ccc(-c2csc(Nc3ccccc3)n2)cc1 392105 IINHLVSOMNWDHG-UHFFFAOYSA-N 280.396 5.116 0 50 CKAA c1cc2ccc1CCCCc1ccc(cc1)CCCC2 71782862 NETBDWKOMKTAOP-UHFFFAOYSA-N 264.412 5.131 0 50 CKAA CSC1=N[C@@]2(C)CCCC[C@H]2c2c1ccc1ccccc21 105439 IRVMDJVQMGWFTB-LPHOPBHVSA-N 295.451 5.379 0 50 CKAA O=C1CCCC[C@@H]1/C1=N/CCCCCCCCCCC1 4822764 MTODEPJZNVUEGQ-GWOGKKTRSA-N 277.452 5.101 0 50 CKAA CC(C)(C)CC(C)(C)NC(=O)Nc1cccc2ccccc12 2772560 ZWQYHUANAHVBOC-UHFFFAOYSA-N 298.430 5.176 0 50 CKAA CCCCC/C=C/C/C=C\CCCCCCCC(=O)O 13508527 OYHQOLUKZRVURQ-KQHSAVHASA-N 280.452 5.885 0 50 CKAA in-vitro CC(C)=CCC/C(C)=C/CC(C)(C)[C@@H]1OCC[C@H](C)O1 4026342 XXNGHILYVVLANY-UTZIXYHNSA-N 280.452 5.247 0 50 CKAA biogenic CC(C)(C)c1ccc(-c2ccc(Cl)c(C(=O)O)c2)cc1 21950629 ZJBGIFOUOQYLCZ-UHFFFAOYSA-N 288.774 5.003 0 50 CKAA in-vitro CC(C)(C)c1cc(C(C)(C)C)c(P)c(C(C)(C)C)c1 71773466 KKBLXTRANCKMAQ-UHFFFAOYSA-N 278.420 5.080 0 50 CKAA C[C@@H](OC(=O)Nc1cccc2ccccc12)c1ccccc1 405881 ZTZHHYAALZEMIS-CQSZACIVSA-N 291.350 5.150 0 50 CKAA Cc1ccc(C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1 1006314 VDVGEFGIQJGYHQ-UHFFFAOYSA-N 295.426 5.494 0 50 CKAA O=C(O)CCCCCCCCCC1CCCCC1 60049757 MTOMGZASKDASFR-UHFFFAOYSA-N 254.414 5.162 0 50 CKAA CC[C@@H](C)c1ccccc1Oc1ccc(C(F)(F)F)cn1 471443 ALNQYTQCZAUHIW-LLVKDONJSA-N 295.304 5.406 0 50 CKAA COc1ccc(-c2ccccc2)cc1NC[C@@H]1CC=CCC1 1229304 VJVGXRLHXUFJBX-MRXNPFEDSA-N 293.410 5.130 0 50 CKAA C1=CC[C@@]23CSC[C@]2(C1)CCc1ccc2ccccc2c13 39278686 WPSULXBJQBVTMR-PMACEKPBSA-N 292.447 5.107 0 50 CKAA CC1=C(C)[C@H](C)[C@]2(C)N(c3ccccc3)N=N[C@@]2(C)[C@H]1C 253592482 ZUTROBHNHWKSIN-LAQRGFTBSA-N 283.419 5.013 0 50 CKAA CC[C@@H](C)C[C@@](C)(CC)c1cc(Cl)c(O)c(Cl)c1 2332879099 PLORVJMTWBGSKO-MEBBXXQBSA-N 289.246 5.803 0 50 CKAA CC(C)(C)c1cc(Nc2ccccn2)c(O)c(C(C)(C)C)c1 111739 ZUPYNWDCBKQTIH-UHFFFAOYSA-N 298.430 5.126 0 50 CKAA OC(c1ccccc1)(C1CCCCC1)C1CCCCC1 1710992 DHEFEZRVDYNNFC-UHFFFAOYSA-N 272.432 5.035 0 50 CKAA CC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 16051586 GGYKPYDKXLHNTI-SLFFLAALSA-N 282.556 7.472 0 50 CKAA in-vitro c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 1081288 RNIPJYFZGXJSDD-UHFFFAOYSA-N 296.373 5.411 0 50 CKAA in-vitro Cc1cccc(C)c1OC(=O)Nc1cccc2ccccc12 401558 FPCJXMMHASQAIN-UHFFFAOYSA-N 291.350 5.068 0 50 CKAA CC(C)SCCCCCCOc1ccc(Cl)cc1 2880580 OGISWKZNQQXVOW-UHFFFAOYSA-N 286.868 5.421 0 50 CKAA Clc1cc(Cl)c(Br)c(Cl)c1Cl 3123644 LNASUOMROLYDBG-UHFFFAOYSA-N 294.790 5.063 0 50 CKAA COc1cccc2c(C)cc(NC3CCCCCCC3)nc12 5007283 RMPMZKXYGAXYAG-UHFFFAOYSA-N 298.430 5.077 0 50 CKAA CC(C)=CC[C@@](C)(C(=O)c1ccccc1)[Si](C)(C)C 169831332 BGXAOLIKCKCIJQ-KRWDZBQOSA-N 274.480 5.324 0 50 CKAA CNc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C 1751890 GFTNLYGZUUPSSM-UHFFFAOYSA-N 275.480 5.621 0 50 CKAA C[C@H]1CCCCC1=C(c1ccccc1)c1ccccc1 71771715 HEXRSZKHDIFUOM-INIZCTEOSA-N 262.396 5.699 0 50 CKAA Cc1ccc(Nc2c(Cl)c(C)nc(C)c2Cl)cc1 408074 JTIITMNQKTVGKL-UHFFFAOYSA-N 281.186 5.057 0 50 CKAA Clc1nc(Cl)c(Cl)c(-c2ccccc2)c1Cl 333820 NBIIEXZBYLNFDD-UHFFFAOYSA-N 292.980 5.362 0 50 CKAA CC(=C=CC(C)(C)C1OCC(C)(C)CO1)CCC=C(C)C 2904517 USEUSIFBJPHRNL-UHFFFAOYSA-N 292.463 5.260 0 50 CKAA biogenic CC(C)c1cc(Nc2cccc(O)c2)cc(C(C)C)c1O 245125 IQWVMQYRTWKKIG-UHFFFAOYSA-N 285.387 5.088 0 50 CKAA Clc1ccc2oc3c(Cl)cc(Cl)cc3c2c1 5204391 WJURXKWTCOMRCE-UHFFFAOYSA-N 271.530 5.546 0 50 CKAA CC1(C)c2ccccc2N(c2ccccc2)c2ccccc21 5482369 CKTUEZIFXPDRMO-UHFFFAOYSA-N 285.390 5.796 0 50 CKAA in-vitro CCCCSC(=O)Nc1c(Cl)cccc1Cl 2142502 LCJSAECYSLPZGT-UHFFFAOYSA-N 278.204 5.059 0 50 CKAA O=C(c1ccccc1)N1c2ccccc2C=Cc2ccccc21 2268023 ANHDOYXQBIZDSB-UHFFFAOYSA-N 297.357 5.149 0 50 CKAA Brc1c(-c2ccccc2)ccc2ccccc12 140627587 ANKXTSUKPPHQJR-UHFFFAOYSA-N 283.168 5.269 0 50 CKAA in-vitro C(/C=C/C=C/c1ccccc1)=C\C=C\c1ccccc1 63598749 ZENGMMQJMCPHTK-FPPPDJHPSA-N 258.364 5.526 0 50 CKAA CC(C)=CCC/C(C)=C/CC[C@@H](C)CCSCC(=O)O 27643803 WOQGETCAETYBTQ-HTRKUNOGSA-N 298.492 5.303 0 50 CKAA in-vitro C1C2CC3CC1CC(CCC14CC5CC(CC(C5)C1)C4)(C2)C3 49309497 QHOHVQMXSAPBPK-UHFFFAOYSA-N 298.514 6.199 0 50 CKAA c1cc2ccc1CCCCCCCCc1ccc(cc1)C2 71782867 DMCPGMNUZQZGNM-UHFFFAOYSA-N 278.439 5.717 0 50 CKAA CC(C)n1c2ccccc2c2cc(Br)ccc21 223004660 GAYJPCCULQKRLG-UHFFFAOYSA-N 288.188 5.138 0 50 CKAA CC[C@H](C)c1ccc(NC(=O)c2ccccc2Cl)cc1 304697 VEBTYOILZJBGME-LBPRGKRZSA-N 287.790 5.106 0 50 CKAA CC1=C2C(=C(C)c3c2ccc(C)c3C)c2ccccc21 575332762 WCHIIWWYFVDLMC-UHFFFAOYSA-N 258.364 5.492 0 50 CKAA Cc1ccc(NC(=O)c2cccc3ccccc23)cc1Cl 340448 WOWGRPVEQXQWRP-UHFFFAOYSA-N 295.769 5.054 0 50 CKAA C(=C1c2ccccc2Sc2ccccc21)c1ccccc1 5682246 PKRFVSCLADDBFC-UHFFFAOYSA-N 286.399 5.740 0 50 CKAA c1cc2sc(-c3cc4sccc4s3)cc2s1 34457184 ZDFFDKMGCBNSKY-UHFFFAOYSA-N 278.448 5.906 0 50 CKAA C[C@H](Cc1ccccc1)NC1(c2ccccc2)CCCCC1 96026704 HBNZBIBSNLRUDL-GOSISDBHSA-N 293.454 5.067 0 50 CKAA CCCCCC[C@H](CCCC)Cc1cccs1 113229107 UWBYNTPTARLVDJ-HNNXBMFYSA-N 252.467 6.067 0 50 CKAA ClC1=Nc2ccccc2-c2ccccc2-c2ccccc21 101043073 DMYCHCCFEKNPEV-UHFFFAOYSA-N 289.765 5.651 0 50 CKAA Cc1cc(C)c(Nc2c(C)cc(C)cc2C)c(C)c1 38348654 HSXWOKPAUZMPML-UHFFFAOYSA-N 253.389 5.281 0 50 CKAA in-vitro Cc1ccc(NC(=O)Nc2cccc3ccccc23)c(C)c1 399418 XAVCNZKFYGEAOD-UHFFFAOYSA-N 290.366 5.101 0 50 CKAA Oc1cccc2ccc(/C=C/c3cccc4ccccc34)nc12 4755260 MSXVYODTAOLCGW-ACCUITESSA-N 297.357 5.264 0 50 CKAA Clc1ccc([C@@H]2CC(C3CC3)=NN2c2ccccc2)cc1 135865 HEHWIBQALNWPTE-SFHVURJKSA-N 296.801 5.057 0 50 CKAA Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)cc2)cc1 1509559 JBMMSVXRQPXCGP-UHFFFAOYSA-N 288.394 5.791 0 50 CKAA Cc1nc2ccc(/C=C/C=C/c3ccccc3)cc2s1 2065302 FOKJWHSWYASHPM-NXZHAISVSA-N 277.392 5.331 0 50 CKAA COc1ccc(-c2ccccc2)cc1N[C@H]1CCC[C@@H](C)C1 2465791 QBWVIRMQTUBLOI-QAPCUYQASA-N 295.426 5.353 0 50 CKAA C1=C2CCCCCCCCCCCC[C@@]3(C1)C[C@@H]3C2 71785834 LQQCBNPBMLKFRJ-RBUKOAKNSA-N 260.465 6.408 0 50 CKAA Cc1cc(C)cc(-c2cn(C(C)C)c3ccccc23)c1 2173051 XTWWEYDGTQLKBO-UHFFFAOYSA-N 263.384 5.506 0 50 CKAA Cn1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21 2871011 OJXMLNBTIJVABO-UHFFFAOYSA-N 293.454 5.927 0 50 CKAA Clc1ccc(Br)c2c1oc1ccccc12 1857790069 SHZRNNKKHUDHNF-UHFFFAOYSA-N 281.536 5.002 0 50 CKAA c1ccc2c(c1)N=C1CCCC[C@@H]1C1(CCCCC1)N2 183707 ZCIXBADAXFZHGV-AWEZNQCLSA-N 268.404 5.078 0 50 CKAA CC(C)(C)c1cc(Cc2ccccc2)cc(C(C)(C)C)c1O 3053545 ZAAQJFLUOUQAOG-UHFFFAOYSA-N 296.454 5.578 0 50 CKAA Brc1ccc2ccccc2c1-c1ccccc1 2173734 HCUNFELJFKOTPV-UHFFFAOYSA-N 283.168 5.269 0 50 CKAA c1ccc2c(Cc3cccc4ccccc34)cccc2c1 59878961 ZMESHQOXZMOOQQ-UHFFFAOYSA-N 268.359 5.584 0 50 CKAA CCCCCC[C@@H]1C[C@@H]1CCCCCCCC(=O)O 5820485 MUZYOAHCGSIXJH-CVEARBPZSA-N 268.441 5.408 0 50 CKAA biogenic,in-vitro C[C@@]12CCC[C@@H]1[C@H]1CC=C3C[C@@H](F)CC[C@]3(C)[C@@H]1CC2 254442687 XLQLNZMROXUGRF-IDOBQSHNSA-N 276.439 5.677 0 50 CKAA CCCc1ccc(-c2nc(-c3ccccc3Cl)no2)cc1 296015 JJKOGAPCWZDNCY-UHFFFAOYSA-N 298.773 5.010 0 50 CKAA CC[C@@H](C)CCCCCCCCCCCCC(=O)O 4556936 FXUKWLSZZHVEJD-MRXNPFEDSA-N 270.457 5.798 0 50 CKAA endogenous,in-man C[Si](C)(C)CCSCc1ccc(Cl)c(Cl)c1 725245561 KHKUXWFBSRFJNI-UHFFFAOYSA-N 293.335 5.565 0 50 CKAA O=C1[C@@H](C2CCCCC2)CCC[C@@H]1C1CCCCC1 1764646 BQTZXRJQXMPUHY-IAGOWNOFSA-N 262.437 5.132 0 50 CKAA in-vitro CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccccc2)c1 3075468 IZRHKQPUZVPUBW-UHFFFAOYSA-N 286.418 6.318 0 50 CKAA CC(C)=CC/C=C(\C)[C@@H]1CC[C@H](C)O[C@H]1c1ccccc1 43198455 GZZAFBBSXPONAB-GDPKKJFESA-N 284.443 5.845 0 50 CKAA C(=C(/c1ccccc1)C1CCCCC1)\c1ccccc1 71784952 ULKIIGUHVKSZES-SILNSSARSA-N 262.396 5.808 0 50 CKAA CC[C@@H](C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1653035 BFZOTKYPSZSDEV-GFCCVEGCSA-N 262.437 5.501 0 50 CKAA Cc1ccc(C(C)C)c(Oc2ccc(C(F)(F)F)cn2)c1 472189 KTTGEGKBUIBWKQ-UHFFFAOYSA-N 295.304 5.325 0 50 CKAA Cc1cccc2c1NC(C)(C)c1ssc(=S)c1-2 2353115 AQRPGPLODOTTPX-UHFFFAOYSA-N 279.455 5.175 0 50 CKAA CC(C)(C)c1ccc(Br)c(C(C)(C)C)c1 135810442 BMZWJHQBAJTXFB-UHFFFAOYSA-N 269.226 5.044 0 50 CKAA CCOc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1 104171 RDBXCICTXSDJIF-UHFFFAOYSA-N 298.773 5.031 0 50 CKAA Clc1ccc(Nc2nc(-c3cccs3)cs2)cc1 190249 UDANKSIJXLUHBW-UHFFFAOYSA-N 292.816 5.269 0 50 CKAA CCCC[C@@H](CC)CSC[C@H](CC)CCCC 1725973 UGASTCGQAJBUOO-HZPDHXFCSA-N 258.515 6.152 0 50 CKAA COC1(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 2519532 KMAKXOBFTCSAPT-UHFFFAOYSA-N 298.385 5.153 0 50 CKAA CSc1c(Cl)c(Cl)cc(Cl)c1Cl 394879 RHWCBXIUVHNKQC-UHFFFAOYSA-N 261.988 5.022 0 50 CKAA CC[C@H](C)c1ccc(NC(=O)C[C@@H](C)c2ccccc2)cc1 1146976 KDOCBKYRLUKSJP-JKSUJKDBSA-N 295.426 5.332 0 50 CKAA CCCCCCc1ccc(C(=O)Nc2cccc(C)c2)cc1 2023212 DOWSBHGHUBOLRX-UHFFFAOYSA-N 295.426 5.370 0 50 CKAA CCCCC[C@H]1CC[C@H](c2ccc(CCC)cc2)CC1 245189316 RXBBPIPXHBOXOU-KESTWPANSA-N 272.476 6.493 0 50 CKAA CO[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CCC[C@]4(C)CC[C@H]32)C1 253596037 MLAQNICCQOMHGP-PJBUMPDVSA-N 288.475 5.354 0 50 CKAA CC(C)[C@@H]1C=C2CC[C@H]3[C@@](C)(CCC[C@@]3(C)CO)[C@@H]2CC1 253607773 FLMIYUXOBAUKJM-VRCPBSEVSA-N 290.491 5.194 0 50 CKAA biogenic O=C(c1cccc2ccccc12)c1cccc2ccccc12 3122074 AZRQQTKALKINGP-UHFFFAOYSA-N 282.342 5.224 0 50 CKAA CC(C)=CC/C=C(\C)[C@@H]1CC[C@@H](C)O[C@H]1c1ccccc1 43198454 GZZAFBBSXPONAB-YRPXPXHLSA-N 284.443 5.845 0 50 CKAA CC[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257356718 JWMFYGXQPXQEEM-KEDMDAKRSA-N 288.519 6.445 0 50 CKAA CCCCC[C@H](C)NC(=O)c1ccc(-c2ccccc2)cc1 2903337 BJCQSBJRRSLWFE-INIZCTEOSA-N 295.426 5.052 0 50 CKAA CCCCC/C=C\C=C\C=C/CCCCCCC(=O)O 33820306 DQGMPXYVZZCNDQ-KDQYYBQISA-N 278.436 5.661 0 50 CKAA biogenic,in-vitro Cc1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1 1180122 GGSONIMAPMHFEF-UHFFFAOYSA-N 298.389 5.060 0 50 CKAA Cc1ccc(NC(=O)/C=C/c2ccc(C(C)C)cc2)c(C)c1 2995033 COBRXELDNSSAIY-XYOKQWHBSA-N 293.410 5.079 0 50 CKAA CC[C@@H](C(=O)O)c1cccc2c(-c3ccccc3)cccc12 71771484 JPGLTXGUKFKBMP-OAHLLOKOSA-N 290.362 5.085 0 50 CKAA CC(C)(C)c1cc(-c2ccccc2)cc(C(C)(C)C)n1 3107164 OYHGYHRFEQYAFO-UHFFFAOYSA-N 267.416 5.344 0 50 CKAA c1ccc(Cn2c(-c3ccccc3)cc3ccccc32)cc1 26331306 NTEREHKLCGIVKK-UHFFFAOYSA-N 283.374 5.357 0 50 CKAA COc1ccc(CNc2cc(C)ccc2C)c2ccccc12 1214845 TWJWIBCULBDYPL-UHFFFAOYSA-N 291.394 5.077 0 50 CKAA CCCCCCc1cscc1CCCCCC 83316944 YIRIIAIZQBBXHL-UHFFFAOYSA-N 252.467 5.994 0 50 CKAA in-vitro Cc1cccc(C)c1NC(=O)Oc1cccc2ccccc12 400289 AYVZDZFMYYHVEY-UHFFFAOYSA-N 291.350 5.068 0 50 CKAA c1ccc(-c2ccc(-c3nc4ccccc4o3)cc2)cc1 433491 CYCMQKNWEVYOIJ-UHFFFAOYSA-N 271.319 5.162 0 50 CKAA Fc1ccc2c(c1)c1cc(F)ccc1[s+]2C(F)(F)F 585662278 REXSZQOQQIMKHL-UHFFFAOYSA-N 289.248 5.497 0 50 CKAA in-vitro COc1ccc(-c2ccccc2)cc1NCc1cccs1 279802 CHGQWJOEFVEBHH-UHFFFAOYSA-N 295.407 5.036 0 50 CKAA Fc1ccc(N(c2ccc(F)cc2)c2ccc(F)cc2)cc1 2903296 XTEJTCSINRHCBZ-UHFFFAOYSA-N 299.295 5.574 0 50 CKAA Cc1nc(-c2ccccc2OCc2ccccc2)sc1C 1775975597 JIVUZQIKPQJTID-UHFFFAOYSA-N 295.407 5.006 0 50 CKAA c1ccc2sc(-c3cc4ccccc4s3)cc2c1 329999 MYRRBWKIXOAHFA-UHFFFAOYSA-N 266.390 5.783 0 50 CKAA Cc1ccc2c(c1)sc1nc(-c3ccc(Cl)cc3)cn12 433074 NLEQCCUTMXYPNT-UHFFFAOYSA-N 298.798 5.178 0 50 CKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCO 4534017 NYBCZSBDKXGAGM-DOFZRALJSA-N 290.491 6.124 0 50 CKAA in-vitro CCCC[C@H](Nc1ccccc1)c1ccccc1Cl 2173239 FCXJXMSFDULVIM-KRWDZBQOSA-N 273.807 5.683 0 50 CKAA C1C2CC3CC1CC(C14CC5CC(CC(C5)C1)C4)(C2)C3 64076288 MPXKIFWZOQVOLN-UHFFFAOYSA-N 270.460 5.419 0 50 CKAA in-vitro CC(C)c1ccc(/C=C/C(=O)Nc2ccc(Cl)cc2)cc1 237504 IRYPQYFQVZLXPZ-LFYBBSHMSA-N 299.801 5.115 0 50 CKAA CC1(C)C[C@](C)(c2ccccc2)SC(c2ccccc2)=N1 270735 LQHPKXZUIMKYOO-LJQANCHMSA-N 295.451 5.264 0 50 CKAA C1C[C@@H]2CC[C@H]3[C@@H]([C@H]4C[C@H]5CC[C@@H]6CC[C@@H]4[C@H]65)C[C@H]1[C@H]32 216400670 CQRFEJAMJYVOIJ-BCPGADMNSA-N 270.460 5.131 0 50 CKAA Clc1cc(Br)c(Cl)c(Cl)c1Cl 3121797 NEPMWYGBQGFJHN-UHFFFAOYSA-N 294.790 5.063 0 50 CKAA C[C@@H](O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 71771343 ZASGMSRWMVRTPS-UWTATZPHSA-N 294.392 5.007 0 50 CKAA Clc1sc(-c2ccccc2)c(Cl)c1Cl 2173301 WWVRYPUAHAGYDI-UHFFFAOYSA-N 263.576 5.375 0 50 CKAA C[C@@]12CCC[C@@H]1[C@H]1CC=C3CCCC[C@]3(C)[C@@H]1CC2 253596514 SBNLPRGISFUZQE-QQXKLLMISA-N 258.449 5.729 0 50 CKAA Clc1ccc(-c2nc3ccccc3s2)c(Cl)c1 263451 SABOIDWKSNXFRI-UHFFFAOYSA-N 280.179 5.270 0 50 CKAA Cc1cc(NC2CCC(C)CC2)nc2cc(Cl)ccc12 16667605 KQYNWNQTRWUZRA-UHFFFAOYSA-N 288.822 5.187 0 50 CKAA Cc1cc(Cl)ccc1NC(=O)c1cccc2ccccc12 453154 GNBNVNFIAISCJX-UHFFFAOYSA-N 295.769 5.054 0 50 CKAA CC(C)[Si](C(C)C)(C(C)C)C1SCCCS1 169745188 RDHMCAVXJVTKDB-UHFFFAOYSA-N 276.587 5.401 0 50 CKAA Cc1ccc(CCSc2cc(Cl)ccc2Cl)cn1 284472 ZIZCGEVUJWSAOR-UHFFFAOYSA-N 298.238 5.032 0 50 CKAA CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1 2534751 CDKCEZNPAYWORX-UHFFFAOYSA-N 266.428 5.949 0 50 CKAA in-vitro CCCC1CCC(c2ccc(Br)cc2)CC1 49588349 GMZABADCQVWQPS-UHFFFAOYSA-N 281.237 5.523 0 50 CKAA in-vitro O=C1CCCCCCCCC(=O)CCCCCCCC1 4025748 OSGRVHXQLPLNRA-UHFFFAOYSA-N 280.452 5.380 0 50 CKAA biogenic Clc1cc2ccccc2c(SCc2ccccc2)n1 95099989 GKVOZEMSOPPKTQ-UHFFFAOYSA-N 285.799 5.181 0 50 CKAA CCCCN(CCCC)C(=O)Nc1ccc(Cl)cc1C 2161898 VWNILTMMJQSIIE-UHFFFAOYSA-N 296.842 5.083 0 50 CKAA C[Si](C)(C)CCSCc1ccc(F)cc1Cl 725245119 FGJUUOLTZBPGKZ-UHFFFAOYSA-N 276.880 5.051 0 50 CKAA Cc1cc(C)c(C(Cl)(Cl)Cl)c(C)c1Cl 1627180 TVKMLDWKJYJMIW-UHFFFAOYSA-N 272.002 5.092 0 50 CKAA C(/C=C/c1ccc2ccccc2c1)=C\c1ccccc1 2077593 IDWIWJGDLZJTEZ-ZVSIBQGLSA-N 256.348 5.566 0 50 CKAA CCCCCOc1ccc(OCCCCC)c(Cl)c1 2160317 AFAQYNZHIWKNKO-UHFFFAOYSA-N 284.827 5.478 0 50 CKAA c1ccc(C2=Nc3ccccc3N=C3CCCC[C@@H]32)cc1 5736257 QJUMWYKRWJQYPE-HNNXBMFYSA-N 274.367 5.084 0 50 CKAA Cc1cc(-c2ccccc2)c(C)cc1-c1ccccc1 63363116 TUSIRMATSRRTEJ-UHFFFAOYSA-N 258.364 5.637 0 50 CKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2ccccc21 195968555 YQGQSALLXQDVFW-UHFFFAOYSA-N 273.496 5.665 0 50 CKAA CCCCC/C(=C\c1ccccc1)C(OCC)OCC 4582592 MPKOLWUWOADQCX-BMRADRMJSA-N 276.420 5.049 0 50 CKAA C[C@H](CC(c1ccccc1)c1ccccc1)N1CCCCC1 96026502 AEVKYUNBJONFHN-GOSISDBHSA-N 293.454 5.083 0 50 CKAA CC1(C)C[C@](C)(c2ccc(Cl)cc2)c2ccccc2N1 173868 CPOHOSOUXUSHFX-GOSISDBHSA-N 285.818 5.240 0 50 CKAA COc1ccc(NCc2cccc3ccccc23)cc1Cl 359457 WHHAHXZGIMMZFL-UHFFFAOYSA-N 297.785 5.114 0 50 CKAA CCCCN[C@H]1CCC[C@@H]1c1ccc(Cl)c(Cl)c1 2325840475 BMIIFEUYBATPQQ-DOMZBBRYSA-N 286.246 5.019 0 50 CKAA Cc1cccc(C(C)C)c1NC(=O)CCCc1ccccc1 13326551 XFSOOAZKUNGHCN-UHFFFAOYSA-N 295.426 5.080 0 50 CKAA S=c1cc(-c2ccccc2)sc(-c2ccccc2)c1 25667138 QENWKTQYINCUOX-UHFFFAOYSA-N 280.417 5.812 0 50 CKAA CCN(CC)CCCCCCOc1ccc2ccccc2c1 2885600 UTJDCASWJMQJOP-UHFFFAOYSA-N 299.458 5.121 0 50 CKAA Clc1ccc2c(c1)c1cc(Cl)ccc1n2CC1CC1 392687 JMGRXOHQAAREJJ-UHFFFAOYSA-N 290.193 5.511 0 50 CKAA CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC 4501378 WTTJVINHCBCLGX-NQLNTKRDSA-N 294.479 5.973 0 50 CKAA biogenic,in-vitro COc1ccc(/C=C/c2ccc3ccccc3n2)cc1Cl 5077625 VFJHGQFIPULIRB-RMKNXTFCSA-N 295.769 5.067 0 50 CKAA c1ccc(CSc2nc3cc4ccccc4cc3[nH]2)cc1 1076150 WBSUEPPIEJABAD-UHFFFAOYSA-N 290.391 5.008 0 50 CKAA CCCCCC1CCC(c2ccc(CO)cc2)CC1 3064798 DZUHFSSAWKOKHE-UHFFFAOYSA-N 260.421 5.033 0 50 CKAA Cc1cc(N[C@@H]2CCCC[C@@H]2C)nc2cc(Cl)ccc12 23634599 BPIWODJPVVAGSX-XHDPSFHLSA-N 288.822 5.187 0 50 CKAA CC[C@@](C)(c1ccccc1)[C@](C)(CC)c1ccccc1 49952225 WQJUBZMZVKITBU-BGYRXZFFSA-N 266.428 5.722 0 50 CKAA C1C[C@@H]2CC[C@H]3[C@@H]([C@H]4C[C@H]5CC[C@H]6CC[C@@H]4[C@H]65)C[C@H]1[C@H]32 216400711 CQRFEJAMJYVOIJ-BBIPBHCISA-N 270.460 5.131 0 50 CKAA CC(C)c1ccccc1NC(=O)/C=C/c1ccccc1Cl 443495 XCTRJTLFANSBIT-VAWYXSNFSA-N 299.801 5.115 0 50 CKAA Clc1cccc(-c2c(Cl)cccc2Cl)c1 2007791 VQOFJPFYTCHPTR-UHFFFAOYSA-N 257.547 5.314 0 50 CKAA CCCC[C@@H](CC)CC[C@H](O)CCC(CC)CC 1711291 NWDHHLKROQOLMQ-IAGOWNOFSA-N 256.474 5.560 0 50 CKAA biogenic,in-vitro CCSc1ccc(-c2ccc(SCC)cc2)cc1 2023308 JGXMNYLRFCYSJM-UHFFFAOYSA-N 274.454 5.578 0 50 CKAA c1ccc2sc(C3(N4CCCCC4)CCCCC3)cc2c1 2530684 RGSVXQJPSWZXOP-UHFFFAOYSA-N 299.483 5.547 0 50 CKAA in-vivo CCCC[C@H](CC)CP(=O)(O)C[C@@H](CC)CCCC 34110000 KZIUWSQALWALJH-HOTGVXAUSA-N 290.428 5.690 0 50 CKAA c1ccc(P(C2CCCCC2)C2CCCCC2)cc1 2140947 VPLLTGLLUHLIHA-UHFFFAOYSA-N 274.388 5.459 0 50 CKAA biogenic,in-vitro CC(C)(C)CC(C)(C)c1ccc(OCc2ccccc2)cc1 2165926 GQFZXKVFJPVNDS-UHFFFAOYSA-N 296.454 5.979 0 50 CKAA CC(C)(C)c1ccc(Nc2ccc3ccccc3c2)cc1 87493253 ZNHIFSDHZQZHJM-UHFFFAOYSA-N 275.395 5.881 0 50 CKAA in-vitro CC1(C)c2ccccc2-c2cc3c(cc21)[nH]c1ccccc13 95093252 UAVZDBIKIOWDQF-UHFFFAOYSA-N 283.374 5.627 0 50 CKAA CCCCCC1CCC(c2ccc(C(C)=O)cc2)CC1 3156845 ALIWXHRFAQHUSM-UHFFFAOYSA-N 272.432 5.743 0 50 CKAA CCN(C(=O)Nc1cccc2ccccc12)C1CCCCC1 398422 DOWNGNSPWATQLT-UHFFFAOYSA-N 296.414 5.026 0 50 CKAA c1ccc2cc(-c3ccc4ccccc4c3)ccc2c1 1690209 MSBVBOUOMVTWKE-UHFFFAOYSA-N 254.332 5.660 0 50 CKAA biogenic C[C@H](C(=O)O)c1ccc(C2CCCCC2)c2ccccc12 828 VZUGVMQFWFVFBX-ZDUSSCGKSA-N 282.383 5.076 0 50 CKAA in-man CCn1c2c(c3cc(C4CCCCC4)ccc31)CCC[C@@H]2O 1204968 GWLFYFDIYJMTCS-IBGZPJMESA-N 297.442 5.079 0 50 CKAA CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2 4097893 QXNWVJOHUAQHLM-AZUAARDMSA-N 286.459 5.546 0 50 CKAA biogenic,in-vitro CC[C@H](C)c1ccccc1Oc1ccc(C(F)(F)F)cn1 471444 ALNQYTQCZAUHIW-NSHDSACASA-N 295.304 5.406 0 50 CKAA C/C=C(\C[C@]12C(=O)CC[C@H]1C(C)(C)C[C@H]2C)[Si](C)(C)C 169829505 XIMPKOWYRMKTJG-COMDWCNASA-N 292.539 5.232 0 50 CKAA Cc1cccc(Nc2nc(-c3ccccc3)cs2)c1C 2952344 DOHMPNDALFUUSZ-UHFFFAOYSA-N 280.396 5.171 0 50 CKAA C(=C\c1ccnc(/C=C/c2ccccc2)c1)\c1ccccc1 4774793 XLHNFKOFFFAZAW-RCWDKCQFSA-N 283.374 5.422 0 50 CKAA CC(C)(C)P(c1ccc(C(F)(F)F)cc1)C(C)(C)C 71769618 ILWCCADVRXVLTN-UHFFFAOYSA-N 290.309 5.410 0 50 CKAA CC1(C)[C@H]2CC[C@]1(C)[C]1[CH][C]3[C]([C]12)[C@H]1CC[C@@]3(C)C1(C)C 216526354 PXBVAXWUSROWRL-VMNLXKDOSA-N 281.463 5.414 0 50 CKAA CC[C@H](Sc1ccccc1)c1ccc(Cl)cc1 398693 AMUICLSSJAMAMO-HNNXBMFYSA-N 262.805 5.583 0 50 CKAA CCCSC(=O)Nc1cc(Cl)c(Cl)cc1Cl 2167896 OENVGRXBQQBQBF-UHFFFAOYSA-N 298.622 5.322 0 50 CKAA Cc1ccc(-c2csc(Nc3cccc(C)c3)n2)cc1 6215220 QCHPOTJVTGILKU-UHFFFAOYSA-N 280.396 5.171 0 50 CKAA CCCC[C@H](CC)C[PH](=O)C[C@@H](CC)CCCC 150594054 YAIGSFCHRKDZJA-HOTGVXAUSA-N 274.429 5.979 0 50 CKAA Clc1ccc2oc3cccc(Br)c3c2c1 1857775725 LMGAQFSQAOXEDZ-UHFFFAOYSA-N 281.536 5.002 0 50 CKAA Cc1cc(C)cc(-c2nccc3cc(C(C)C)ccc23)c1 1857775497 XYUORYRNDCCNPG-UHFFFAOYSA-N 275.395 5.642 0 50 CKAA CCC(CC)C(=O)N1c2ccccc2Sc2ccccc21 104826 ROEGEUDNRNSQJD-UHFFFAOYSA-N 297.423 5.252 0 50 CKAA CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1653034 PFEFOYRSMXVNEL-UHFFFAOYSA-N 262.437 5.285 0 50 CKAA biogenic,in-vitro CC1=CC2=CC=CC(=C1)CCCCCCCCCC2 71786362 BPYTVNBLJDXWOM-UHFFFAOYSA-N 256.433 6.270 0 50 CKAA CCCCN[C@@H]1CCC[C@H]1c1ccc(Cl)c(Cl)c1 2325840477 BMIIFEUYBATPQQ-SWLSCSKDSA-N 286.246 5.019 0 50 CKAA c1ccc(C2=C(c3ccccc3)C2c2ccccc2)cc1 1712002 UFTDGVXRVMJEDI-UHFFFAOYSA-N 268.359 5.395 0 50 CKAA biogenic Brc1cccc2cccc(-c3ccccc3)c12 142631283 MHDCSUBWYJYEFD-UHFFFAOYSA-N 283.168 5.269 0 50 CKAA C[C@H](Nc1ccc2scnc2c1)c1cccc(Cl)c1 495723615 HZAFFFIDKMBPAA-JTQLQIEISA-N 288.803 5.123 0 50 CKAA CCCCCOP(=O)(CCCCC)OCCCCC 4578940 QMOMLBXAJYQNCP-UHFFFAOYSA-N 292.400 5.783 0 50 CKAA C(=C/c1cccc2ccccc12)\c1cccc2ccccc12 2026006 REPGVFBGPZJLJD-FOCLMDBBSA-N 280.370 6.163 0 50 CKAA CCCC[C@@H](CC)CC[C@@H](O)CCC(CC)CC 1711293 NWDHHLKROQOLMQ-SJORKVTESA-N 256.474 5.560 0 50 CKAA biogenic,in-vitro CCCC[C@H](CC)CN(C)C[C@H](CC)CCCC 32192542 VPCAZZICACQNKZ-CALCHBBNSA-N 255.490 5.351 0 50 CKAA O=C(Nc1cccc(Cl)c1)Nc1cccc2ccccc12 395080 GXIGKOPMCKTHTL-UHFFFAOYSA-N 296.757 5.137 0 50 CKAA C1C[C@@H]2CC[C@H]3[C@@H]([C@H]4C[C@H]5CC[C@H]6CC[C@H]4[C@H]65)C[C@H]1[C@H]32 101138714 CQRFEJAMJYVOIJ-VFFRWJLDSA-N 270.460 5.131 0 50 CKAA CCCCCCNC(=O)N(c1ccccc1)c1ccccc1 44122859 KLSMWXFMMNUXAM-UHFFFAOYSA-N 296.414 5.115 0 50 CKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2cccnc21 198020071 DDESQHZPBHAOPS-UHFFFAOYSA-N 274.484 5.060 0 50 CKAA c1ccc(-c2[nH]c3ccccc3c2-c2ccccc2)cc1 1036850 GYGKJNGSQQORRG-UHFFFAOYSA-N 269.347 5.502 0 50 CKAA in-vivo C[Si](C)(Cc1ccccc1)[Si](C)(C)Cc1ccccc1 169817199 VGWXGFHYBBCYJT-UHFFFAOYSA-N 298.578 5.045 0 50 CKAA C1=C(c2ccccc2)[C@H]2CC=C(c3ccccc3)[C@H]2C1 1042141 IEWYLVULSUMUEM-WOJBJXKFSA-N 258.364 5.193 0 50 CKAA Clc1ccc(NCSc2ccc(Cl)cc2)cc1 2544795 PWAVJNVCQNVRPT-UHFFFAOYSA-N 284.211 5.155 0 50 CKAA Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2)cc1 3121932 IJSRIMSZPSHKCB-UHFFFAOYSA-N 258.364 5.637 0 50 CKAA CCCC[C@H](CC)CN(C)C[C@@H](CC)CCCC 32192543 VPCAZZICACQNKZ-IRXDYDNUSA-N 255.490 5.351 0 50 CKAA COc1ccc2c3c(ccc2c1)[C@@H]1CC[C@H](C)[C@@]1(C)CC3 71785239 CZFSAKQUVJCCQO-QTJFZDIUSA-N 280.411 5.314 0 50 CKAA Cc1ccc([C@]2(C)CC(C)(C)Nc3cc(C)ccc32)cc1 1738810639 NAJOIUNPTHXSMU-FQEVSTJZSA-N 279.427 5.204 0 50 CKAA Cc1c(-c2ccccc2)sc(-c2ccccc2)c1C 2172967 PVMONKZPEMZSJW-UHFFFAOYSA-N 264.393 5.699 0 50 CKAA CC(C)(C)CC(C)(C)c1ccc(Nc2ccccc2)cc1 5138121 OSFOTMWFXQGWKZ-UHFFFAOYSA-N 281.443 6.144 0 50 CKAA CC1(C)C2(c3ccccc3)C=CC1(c1ccccc1)C=C2 71785437 JSHCUYULBIKHQT-UHFFFAOYSA-N 272.391 5.028 0 50 CKAA CC(C)=C1CC[C@](C(=O)c2ccccc2)([Si](C)(C)C)C1 169831920 YQJPIDBXTGINGE-SFHVURJKSA-N 286.491 5.468 0 50 CKAA C1C[C@@H]2CC[C@H]3[C@@H]([C@@H]4C[C@H]5CC[C@@H]6CC[C@H]4[C@@H]65)C[C@H]1[C@H]32 230116156 CQRFEJAMJYVOIJ-GTSSEBBCSA-N 270.460 5.131 0 50 CKAA CO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 254846776 WJRVFKSWAPLNHT-JXUVHZKSSA-N 290.491 5.434 0 50 CKAA c1ccc2c(c1)-c1ccc3c4c(ccc-2c14)-c1ccccc1-3 2558803 XAKRHFYJDSMEMI-UHFFFAOYSA-N 276.338 6.135 0 50 CKAA biogenic,in-vitro Cc1cc(N[C@H]2CCCC[C@H]2C)nc2cc(Cl)ccc12 23634595 BPIWODJPVVAGSX-ABAIWWIYSA-N 288.822 5.187 0 50 CKAA OC(c1cccc2ccccc12)c1cccc2ccccc12 32192520 NHIXQVYVFRYTOB-UHFFFAOYSA-N 284.358 5.075 0 50 CKAA in-vitro CCOCn1c2ccc(Cl)cc2c2cc(Cl)ccc21 2875033 REPPQAWTYQXEFW-UHFFFAOYSA-N 294.181 5.095 0 50 CKAA c1ccc(-c2c3ssnc-3c3ccccc23)cc1 436980 ZVOHRQDSJKNFPI-UHFFFAOYSA-N 267.378 5.130 0 50 CKAA C=Cc1ccc(C(c2ccccc2)c2ccccc2)cc1 71773514 ZBOGEEDESQCKBM-UHFFFAOYSA-N 270.375 5.510 0 50 CKAA C[C@]12C=CC=C[C@@]1(C)C(c1ccccc1)=C2c1ccccc1 71785995 XYXJRGQOZTWOSB-SZPZYZBQSA-N 284.402 5.750 0 50 CKAA CC[C@@H]1Nc2ccc(C)cc2[C@H](Nc2ccc(C)cc2)[C@H]1C 244708240 KPYCVMHJVPEANK-ZAAXVRCTSA-N 294.442 5.297 0 50 CKAA CC1(C)CCC[C@]2(C)C1=CC[C@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 253597617 RAYCKELWUDCADQ-PELSAHOSSA-N 286.503 6.366 0 50 CKAA c1ccc(-c2cc(-c3ccccc3)n(-c3ccccc3)n2)cc1 1226819 YQDSXDPQYUXRDP-UHFFFAOYSA-N 296.373 5.206 0 50 CKAA Clc1cccc(-c2ccc(CNC3CCCCC3)o2)c1 4841009 TUSAQGKSLDLCEF-UHFFFAOYSA-N 289.806 5.022 0 50 CKAA CC(C)(C)[Si](C)(C)n1ccc2c(Cl)cccc21 169835146 PDPSXASABIORPX-UHFFFAOYSA-N 265.860 5.148 0 50 CKAA in-vitro O=C(Nc1ccccc1Cl)Oc1ccc2ccccc2c1 398392 LYUFRAQTWAGHPW-UHFFFAOYSA-N 297.741 5.104 0 50 CKAA CCCc1ccc(-c2nnc(-c3ccccc3Cl)o2)cc1 296038 OGBZIODLGCQHMU-UHFFFAOYSA-N 298.773 5.010 0 50 CKAA Fc1ccc(-c2cccc(C3CCC3)c2)c2cc[nH]c12 685942211 HJJJLFYULAWRSM-UHFFFAOYSA-N 265.331 5.242 0 50 CKAA CSC1=N[C@]2(C)CCCC[C@@H]2c2c1ccc1ccccc21 105447 IRVMDJVQMGWFTB-VQIMIIECSA-N 295.451 5.379 0 50 CKAA CC[C@@H](C)c1ccc(NC(=O)C[C@H](C)c2ccccc2)cc1 1146977 KDOCBKYRLUKSJP-CVEARBPZSA-N 295.426 5.332 0 50 CKAA Clc1ccc(-c2cc3c(Cl)ccc(Cl)c3[nH]2)cc1 2533969 VBRUAVAYHAMVPM-UHFFFAOYSA-N 296.584 5.795 0 50 CKAA Cc1ccc(C=C(c2ccccc2)c2ccccc2)cc1 71787089 WVEQCCXSLKFNNN-UHFFFAOYSA-N 270.375 5.584 0 50 CKAA CCCCC[C@@H](C)NC(=O)c1ccc(-c2ccccc2)cc1 2903336 BJCQSBJRRSLWFE-MRXNPFEDSA-N 295.426 5.052 0 50 CKAA CCCc1ccc(-c2ccc(Br)cc2)cc1 2528024 DPERLOMMOVDOHH-UHFFFAOYSA-N 275.189 5.069 0 50 CKAA in-vitro Cc1cc(NC2CCCCCC2)nc2cc(Cl)ccc12 36084534 PNCNJJDKEMRJJY-UHFFFAOYSA-N 288.822 5.331 0 50 CKAA CC1(C)CCC2=C1CC[C@@H]1[C@@H]2CCC2=CC(=O)CC[C@]21C 4655320 SPKAUGWCKWXQFM-XFQXTVEOSA-N 284.443 5.219 0 50 CKAA biogenic C=C/C(C)=C/C=C/C(C)=C/C=C1/C(C)=CCCC1(C)C 49499553 FWNRILWHNGFAIN-OYUWDNMLSA-N 268.444 6.314 0 50 CKAA in-vivo CC1(C)C[C@@](C)(c2ccccc2)SC(c2ccccc2)=N1 270736 LQHPKXZUIMKYOO-IBGZPJMESA-N 295.451 5.264 0 50 CKAA Cc1cc([C@H]2C[C@H]3CC[C@H]2C3)c(O)c([C@@H]2C[C@H]3CC[C@H]2C3)c1 102674087 AXOHAQBXUBUNOQ-UGDFAFBOSA-N 296.454 5.508 0 50 CKAA C[C@@H]1CC[C@@H](C)P1CCP1[C@H](C)CC[C@H]1C 2572357 IRCDUOCGSIGEAI-AAVRWANBSA-N 258.326 5.092 0 50 CKAA CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C(=O)O 71404878 PAHGJZDQXIOYTH-BZSNNMDCSA-N 298.511 6.146 0 50 CKAA endogenous,in-man Clc1ccc2nc3c(nc2c1)-c1cccc2cccc-3c12 3425916 UDAAKLDKYUMFHR-UHFFFAOYSA-N 288.737 5.084 0 50 CKAA Cc1ccc(C(=O)Nc2ccc(C(C)C)cc2)c(Cl)c1 458124 MVQOAOAOSIVRFB-UHFFFAOYSA-N 287.790 5.024 0 50 CKAA CCc1ccccc1NC(=O)/C=C/c1ccc(C(C)C)cc1 1227238 VDLKWVWSZRDHDU-SDNWHVSQSA-N 293.410 5.024 0 50 CKAA Cc1cc(-c2cc(C)c3ccccc3n2)nc2ccccc12 2169637 DXZWINPECYHJIG-UHFFFAOYSA-N 284.362 5.067 0 50 CKAA in-vitro c1ccc(-c2ccc(Nc3cccc4ccccc34)cc2)cc1 168897270 KDADHQHDRSAQDY-UHFFFAOYSA-N 295.385 6.250 0 50 CKAA in-vitro CCc1cccc(C)c1NC(=O)c1ccc(C(C)(C)C)cc1 1002911 WNEKTIDGVCFKAB-UHFFFAOYSA-N 295.426 5.107 0 50 CKAA CC(=O)c1ccc2c(c1)c1ccccc1n2CCC(C)C 2299188 BXRQCBMCDRFRQC-UHFFFAOYSA-N 279.383 5.043 0 50 CKAA CCn1c2c(c3cc(C4CCCCC4)ccc31)CCC[C@H]2O 1204970 GWLFYFDIYJMTCS-LJQANCHMSA-N 297.442 5.079 0 50 CKAA O=C(O)c1ccc2c3cccc4cccc(c5cccc1c52)c43 136227881 IIZGWPQZWKLJOI-UHFFFAOYSA-N 296.325 5.435 0 50 CKAA CC(C)=CCC(C)(C)CN(C=O)CC(C)(C)CC=C(C)C 4028813 GBYHFQJWSDARAM-UHFFFAOYSA-N 293.495 5.210 0 50 CKAA biogenic CCOC(=O)c1cccc(Oc2ccc([C@@H](C)CC)cc2)c1 4105718 JKKFNVRYWVSBBF-AWEZNQCLSA-N 298.382 5.169 0 50 CKAA CC(C)c1cccc(C(C)C)c1OC(=O)Nc1ccccc1 398454 BPBCNVXENJAOQN-UHFFFAOYSA-N 297.398 5.544 0 50 CKAA CC(C)c1cccc(C(C)C)c1Oc1ccncc1 71771413 FXLOATZBDRQUJE-UHFFFAOYSA-N 255.361 5.121 0 50 CKAA Clc1ccc2oc3ccc(Br)cc3c2c1 200538413 UEZFJQZYXQHURA-UHFFFAOYSA-N 281.536 5.002 0 50 CKAA CC(C)c1cc(Nc2ccccc2)cc(C(C)C)c1O 447110 YCKSKCBZMUNZAY-UHFFFAOYSA-N 269.388 5.383 0 50 CKAA Brc1cccc(-c2ccc3ccccc3c2)c1 90550225 FWPXWVYUNHYGPE-UHFFFAOYSA-N 283.168 5.269 0 50 CKAA in-vitro CC1=C(C)[C@H](C)[C@@]2(C)N=NN(c3ccccc3)[C@@]2(C)[C@H]1C 253592485 ZUTROBHNHWKSIN-ONIAQPFYSA-N 283.419 5.013 0 50 CKAA CCCCCCn1c2ccccc2c2cc(C(=O)O)ccc21 3633931 HCKPYIQOGMUFKU-UHFFFAOYSA-N 295.382 5.073 0 50 CKAA C[C@@H](Sc1nc2cc(Cl)ccc2[nH]1)c1ccccc1 8996935 NRRWKNZGTRQAFO-SNVBAGLBSA-N 288.803 5.070 0 50 CKAA CC(C)[Sn](C(C)C)(C(C)C)C(C)C 169747119 NJASUIDIZMMYED-UHFFFAOYSA-N 291.067 5.075 0 50 CKAA CO[C@H](c1ccccc1)c1ccc(-c2ccccc2)cc1 3132711 HXDRMVXXGHDMQH-HXUWFJFHSA-N 274.363 5.089 0 50 CKAA C1C[C@@H]2CC[C@H]3[C@@H]([C@H]4C[C@H]5CC[C@@H]6CC[C@H]4[C@H]65)C[C@H]1[C@H]32 253595382 CQRFEJAMJYVOIJ-JUZYIFNRSA-N 270.460 5.131 0 50 CKAA CO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 253596038 MLAQNICCQOMHGP-SFUSBHMVSA-N 288.475 5.354 0 50 CKAA C/C=C/CC(C/C=C/C)(C/C=C/C)c1ccncc1 33953734 IZDCTQDGYOSQRY-OTWDQPKHSA-N 255.405 5.218 0 50 CKAA Cc1ccc(C(C)(C)C[C@H](C)N[C@@H]2CCC[C@@H](C)[C@H]2C)o1 244773785 PGLKZBJSZVVTME-YALNPMBYSA-N 291.479 5.059 0 50 CKAA CSc1ccc(Sc2ccc(SC)cc2)cc1 225780 GQUSUMUJMZGXSS-UHFFFAOYSA-N 278.467 5.282 0 50 CKAA C1CCC(P(C2CCCCC2)N2CCCCC2)CC1 86012815 UUNJWIUTNSWRAG-UHFFFAOYSA-N 281.424 5.535 0 50 CKAA C[C@@]1(O)C[C@]23CC=C[C@@]2(CCCCCCCCCC3)C1 101053901 JWKAJQXGPNNIKT-FHWLQOOXSA-N 276.464 5.379 0 50 CKAA c1ccc(Sc2cccc(Sc3ccccc3)n2)cc1 2023561 SKZQLYFDVFCNHA-UHFFFAOYSA-N 295.432 5.384 0 50 CKAA Fc1c(-c2cnc3c(F)cccc3c2)cccc1C(F)F 1875313148 HYRWILLDRZIEJE-UHFFFAOYSA-N 291.247 5.118 0 50 CKAA CCCCCC[C@H](CCCC)CSc1cccs1 1942116948 SRQBBVVVANSMQV-HNNXBMFYSA-N 284.534 6.617 0 50 CKAA CCC(CC)c1nc(Nc2ccccc2)c2ccccc2n1 76878 QBFKBSLQJVPNBX-UHFFFAOYSA-N 291.398 5.277 0 50 CKAA Brc1ccc(-c2ccc3ccccc3c2)cc1 32098859 SAODOTSIOILVSO-UHFFFAOYSA-N 283.168 5.269 0 50 CKAA in-vitro CC(C)CCCOc1ccccc1-c1ccccc1 168259638 YWBKDNSSCLOWCG-UHFFFAOYSA-N 254.373 5.169 0 50 CKAA Brc1c(Cc2ccccc2)ccc2ccccc12 1712175 OZZOZFRBXGDMHC-UHFFFAOYSA-N 297.195 5.193 0 50 CKAA Cc1ccc(OCCCCCCOc2ccc(C)cc2)cc1 2885631 OVWMNUPXGCQLSG-UHFFFAOYSA-N 298.426 5.322 0 50 CKAA Cc1ccc([C@@]2(C)CC(C)(C)Nc3cc(C)ccc32)cc1 1738810653 NAJOIUNPTHXSMU-HXUWFJFHSA-N 279.427 5.204 0 50 CKAA Cc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 367664 IZFHEYXOFPZDPP-UHFFFAOYSA-N 278.138 5.110 0 50 CKAA CC[C@H](C)c1ccccc1NC(=O)c1ccc(Cl)cc1 383655 QJJABKFHHYOXSP-LBPRGKRZSA-N 287.790 5.106 0 50 CKAA Oc1c([C@H]2C[C@H]3CC[C@H]2C3)cccc1[C@@H]1C[C@H]2CC[C@H]1C2 101811744 CMUPUWMGKLIQRY-PAUSBUDFSA-N 282.427 5.199 0 50 CKAA COc1ccc([C@@]2(C)CC=C(c3ccccc3)CC2)cc1 3075517 POYZASVSIJERBF-FQEVSTJZSA-N 278.395 5.220 0 50 CKAA COC1=Nc2ccccc2-c2ccccc2-c2ccccc21 5179775 TWDHGRZXGQLJOD-UHFFFAOYSA-N 285.346 5.059 0 50 CKAA COc1ccc(C)cc1NC1CCC(c2ccccc2)CC1 1197871 UGHBVIWZOKCTEJ-UHFFFAOYSA-N 295.426 5.142 0 50 CKAA CC1=C[C@]23C=CC[C@]2(CCCCCCCCCC3)C1 71786924 AFAKSANPYCDJSP-RBUKOAKNSA-N 258.449 6.184 0 50 CKAA C[C@@H](CC(C)(C)C)CP(=O)(O)C[C@@H](C)CC(C)(C)C 4521403 QUXFOKCUIZCKGS-KBPBESRZSA-N 290.428 5.401 0 50 CKAA in-vitro CC(C)(C)[C@@H]1CCC=C(CSc2ccccc2)C1 43198764 FUDOWVGRJWIHEK-OAHLLOKOSA-N 260.446 5.551 0 50 CKAA Clc1ccc(-c2onc3cc(Cl)c(Cl)cc23)cc1 2848024 ATJUKWBNWIMMRD-UHFFFAOYSA-N 298.556 5.455 0 50 CKAA CC(=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 2169908 WHWDWIHXSPCOKZ-IRXDYDNUSA-N 268.485 6.015 0 50 CKAA biogenic,in-vitro Clc1ccc(Cl)c(-c2cc(Cl)ccc2Cl)c1 2516090 HCWZEPKLWVAEOV-UHFFFAOYSA-N 291.992 5.967 0 50 CKAA biogenic,in-vitro CCCCC/C(=C/c1ccccc1)C(OCC)OCC 5819941 MPKOLWUWOADQCX-ICFOKQHNSA-N 276.420 5.049 0 50 CKAA CC1=N/C(=C2/C=C(c3[nH]c(C)c(C)c3C)CCC2)C(C)=C1C 33773480 TXCNZYJXBARETF-CZIZESTLSA-N 294.442 5.572 0 50 CKAA C[C@@H](COc1ccc(-c2ccccc2)cc1)C1CCCC1 1875356582 RJIIMWRTUZTYIJ-INIZCTEOSA-N 280.411 5.559 0 50 CKAA CC(C)(C)P(c1cccn1-c1ccccc1)C(C)(C)C 2553986 DVVDGSKDQGMLPW-UHFFFAOYSA-N 287.387 5.182 0 50 CKAA C[Si](C)(C)CB(C[Si](C)(C)C)C[Si](C)(C)C 195894547 DVPOQJIKZNUOBT-UHFFFAOYSA-N 272.466 5.113 0 50 CKAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 1908690604 QZLYKIGBANMMBK-QWFUGVESSA-N 260.465 5.809 0 50 CKAA c1ccc(-c2ccc(CN3CCCCCCC3)cc2)cc1 1227258 BTDKOFMWYIXWST-UHFFFAOYSA-N 279.427 5.120 0 50 CKAA CO[C@@H](c1ccccc1)c1ccc(-c2ccccc2)cc1 3132710 HXDRMVXXGHDMQH-FQEVSTJZSA-N 274.363 5.089 0 50 CKAA Cc1cccc(N(Cc2ccccc2)Cc2ccccc2)c1 5331038 ARABZLFYTAEJHG-UHFFFAOYSA-N 287.406 5.202 0 50 CKAA C1=C[C@H](c2ccccc2)Cc2ccc(-c3ccccc3)cc21 71785358 NLTOVURLOJIYQC-FQEVSTJZSA-N 282.386 5.707 0 50 CKAA CCCCCc1ccc([C@H]2CC[C@H](CCC)CC2)cc1 245189315 RSUADYMBPNVXJC-UAPYVXQJSA-N 272.476 6.493 0 50 CKAA C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3CCC=C[C@@]3(C)[C@@H]1CC2 257346239 VYLBHVHOLJBIFH-RWLNFDPSSA-N 258.449 5.585 0 50 CKAA CC(C)c1ccc(C(C)C)c(SCCc2ccncc2)c1 13228316 ONXQSPYUAVVZOK-UHFFFAOYSA-N 299.483 5.663 0 50 CKAA CCCSc1ccccc1C(=O)Nc1cccc(C)c1C 6704727 CNDJRABEJNQZFF-UHFFFAOYSA-N 299.439 5.058 0 50 CKAA CCC1=C(C)/C(=C\C=C\c2[nH]c(C)c(CC)c2C)N=C1C 25726029 PVUYVDVINSBRKT-FWTLAULQSA-N 282.431 5.292 0 50 CKAA CC[C@@H](C)c1ccc(NCCC(=O)c2ccc(C)cc2)cc1 2519778 NCFMFEUNZSMNEE-MRXNPFEDSA-N 295.426 5.193 0 50 CKAA C1=C(c2ccccc2)CCc2cc(-c3ccccc3)ccc21 71785360 FPXYJVGXBLNIIL-UHFFFAOYSA-N 282.386 5.840 0 50 CKAA CC(C)P(CCP(C(C)C)C(C)C)C(C)C 113538593 RMFRFTSSEHRKKW-UHFFFAOYSA-N 262.358 5.584 0 50 CKAA CCCCN(C)Cc1ccc2c(c1)c1ccccc1n2CC 2489882 IHAMHIKYJQPLIS-UHFFFAOYSA-N 294.442 5.046 0 50 CKAA CCCC[C@H](CC)C(=O)Nc1c(Cl)cccc1Cl 2746474 ZZPSJCPGGFTZCX-JTQLQIEISA-N 288.218 5.148 0 50 CKAA CCCC[C@@H](CC)CP(=O)(O)C[C@H](CC)CCCC 34110001 KZIUWSQALWALJH-HZPDHXFCSA-N 290.428 5.690 0 50 CKAA FC(F)(F)c1nc2ccccc2n1CCC1CCCCC1 572381 GXRKNYROWNTAMI-UHFFFAOYSA-N 296.336 5.026 0 50 CKAA Cc1ccc(N[C@@H]2CC3=C(CC2(C)C)C(C)(C)CCC3)cc1 1228755 DEFWCXJARLUKKM-LJQANCHMSA-N 297.486 6.102 0 50 CKAA Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 1532127 CKAPSXZOOQJIBF-UHFFFAOYSA-N 284.784 5.607 0 50 CKAA endogenous,in-man FC(F)(F)c1cc(Cl)c(C(F)(F)F)c(Cl)c1 222164072 KCLDZIDRUZYLMX-UHFFFAOYSA-N 282.998 5.031 0 50 CKAA Cc1ccccc1[C@@H]1C=C(c2ccccc2)Oc2ccccc21 3125072 DBFMLAFHNNRIKA-FQEVSTJZSA-N 298.385 5.560 0 50 CKAA Cc1cccc(OCCCCCCOc2cccc(C)c2)c1 3106146 RZKTXHFFAWIGCX-UHFFFAOYSA-N 298.426 5.322 0 50 CKAA CC[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 4582936 CVPIIXFZNPKANT-UFYCRDLUSA-N 298.555 6.587 0 50 CKAA C[Si](C)(C)C[C@@H](Nc1ccccc1)c1ccccc1 169820063 YYLKUMQWPFYGPG-QGZVFWFLSA-N 269.464 5.178 0 50 CKAA Cc1c(C)c(C)c2c(C)c(Br)cc(C)c2c1C 3122082 IFVLOIBQALJXBO-UHFFFAOYSA-N 291.232 5.453 0 50 CKAA CCSc1nc(-c2ccccc2)[s+]c2c1CCCC2 6754776 VOAFOIJPUYWXFI-UHFFFAOYSA-N 288.461 5.082 0 50 CKAA Sc1ccc(-c2ccc(-c3ccc(S)cc3)cc2)cc1 44559476 HSAKNFPXLQYFIJ-UHFFFAOYSA-N 294.444 5.598 0 50 CKAA Brc1cc(-c2ccccc2)c2ccccc2c1 96029246 GRUKHFZCGGUUAZ-UHFFFAOYSA-N 283.168 5.269 0 50 CKAA CC(=O)c1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 4290321 ONNQMNMXBCPHAF-UHFFFAOYSA-N 288.346 5.349 0 50 CKAA CC(C)SCCCCCOc1ccc(Cl)cc1 2875136 PKXPELQJEBUUBN-UHFFFAOYSA-N 272.841 5.031 0 50 CKAA CCc1cccc(CC)c1C(=O)c1c(CC)cccc1CC 44559803 UCYGAFUMWXFAJO-UHFFFAOYSA-N 294.438 5.167 0 50 CKAA C[C@]12CC[C@@H]3[C@H](CC(F)=C4CCCC[C@]43C)[C@H]1CCC2=O 254354318 YSHMWRPDMJBSHN-QQJUHFMZSA-N 290.422 5.206 0 50 CKAA CCCCCCC1CCC(c2ccc(C(C)=O)cc2)CC1 2573037 DKAKLHIRFLSCRQ-UHFFFAOYSA-N 286.459 6.133 0 50 CKAA C1CCC(CCCCNCCCCC2CCCCC2)CC1 4582497 XKVFGSGQNCMLFW-UHFFFAOYSA-N 293.539 6.077 0 50 CKAA Brc1ccc2c(c1)[nH]c1ccc3ccccc3c12 112974442 ZXRPGNSDTBITJV-UHFFFAOYSA-N 296.167 5.237 0 50 CKAA Clc1ccc(-c2ncc(-c3ccccc3)o2)cc1Cl 393622 KNHKDAVYOIBWDF-UHFFFAOYSA-N 290.149 5.315 0 50 CKAA CC[C@@H](C)c1ccc(NC(=O)C[C@@H](C)c2ccccc2)cc1 1146975 KDOCBKYRLUKSJP-HZPDHXFCSA-N 295.426 5.332 0 50 CKAA C[C@@]12CC[C@@H]3[C@H](CC(F)=C4CCCC[C@@]43C)[C@H]1CCC2=O 254354314 YSHMWRPDMJBSHN-DLVLVSHXSA-N 290.422 5.206 0 50 CKAA Nc1ccc2ccccc2c1-c1cccc2ccccc12 1607826 ZAPYLSLVQJQGEY-UHFFFAOYSA-N 269.347 5.242 0 50 CKAA Cc1c(C)c(C)c(C(Cl)(Cl)Cl)c(C)c1C 3121847 GKMAYOHTLFOVCC-UHFFFAOYSA-N 265.611 5.055 0 50 CKAA C1C[C@@H]2CC[C@H]3/C(=C4/C[C@H]5CC[C@@H]6CC[C@@H]4[C@H]65)C[C@H]1[C@@H]23 216408013 AOWHLZZVICSVMV-GIEVYGANSA-N 268.444 5.195 0 50 CKAA CCCCC/C=C\C=C\CCCCCCCCC(=O)O 12504490 GKJZMAHZJGSBKD-NMMTYZSQSA-N 280.452 5.885 0 50 CKAA in-vivo CCCCn1c(/C=C/c2ccccc2)nc2ccccc21 3904646 MORLWKKIQMIPGB-BUHFOSPRSA-N 276.383 5.007 0 50 CKAA c1ccc2c3c(ccc2c1)CNCc1ccc2ccccc2c1-3 4343972 YZXDPXIVNVKRNR-UHFFFAOYSA-N 295.385 5.263 0 50 CKAA CCCCC/C=C\CCCCCCCCCCC(=O)OC 5260760 LMWAESDDOGRMOK-FPLPWBNLSA-N 296.495 6.197 0 50 CKAA in-vitro Fc1ccc(CCc2ccc(F)cc2Cl)c(Cl)c1 252499599 SCJJWXRPVOQFNQ-UHFFFAOYSA-N 287.136 5.057 0 50 CKAA CC[C@H](C)c1ccccc1NC(=O)c1cc(C)cc(C)c1 588384 VFTACVMTGVEZHF-HNNXBMFYSA-N 281.399 5.069 0 50 CKAA Clc1cccc2oc3ccc(Br)cc3c12 1857523866 RQYIRZGKJJIGSU-UHFFFAOYSA-N 281.536 5.002 0 50 CKAA Cc1ccc([C@H]2CCn3c4ccccc4c4cccc2c43)cc1 5330908 YHAVCLRMEZLDLI-QGZVFWFLSA-N 297.401 5.639 0 50 CKAA CCSc1ccc(Oc2ccc(SCC)cc2)cc1 289035 DPTOTECKAVMYQW-UHFFFAOYSA-N 290.453 5.703 0 50 CKAA COc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C 3121788 WJLKFJCHFNSJQB-UHFFFAOYSA-N 276.464 5.588 0 50 CKAA CC(C)(C)c1ccc(-c2ccc(Br)cc2)cc1 2379576 QYNWFBYWVPMMRL-UHFFFAOYSA-N 289.216 5.414 0 50 CKAA in-vitro CCCC[C@H]1CC[C@H](c2ccc(OCC)cc2)CC1 245189291 MMWGNKDKZYGDKH-WKILWMFISA-N 260.421 5.549 0 50 CKAA O=C(Nc1ccccc1)N(c1ccccc1)c1ccccc1 399963 HKQGDIKHDDGEOE-UHFFFAOYSA-N 288.350 5.057 0 50 CKAA Cc1ccc(N[C@H]2CC3=C(CC2(C)C)C(C)(C)CCC3)cc1 1228754 DEFWCXJARLUKKM-IBGZPJMESA-N 297.486 6.102 0 50 CKAA CCCC[C@@H](CC)C(=O)Nc1c(Cl)cccc1Cl 2746473 ZZPSJCPGGFTZCX-SNVBAGLBSA-N 288.218 5.148 0 50 CKAA Cc1ccc(C(C)(C)C[C@H](C)N[C@@H]2CCC[C@H](C)[C@@H]2C)o1 5031773 PGLKZBJSZVVTME-NXNVCVFFSA-N 291.479 5.059 0 50 CKAA FC(F)(F)c1cc(C(F)(F)F)c(Cl)cc1Cl 2540302 VDPBUWOOMWSNNG-UHFFFAOYSA-N 282.998 5.031 0 50 CKAA Brc1ccccc1-c1ccc2ccccc2c1 59786707 CESUFNSEOLEPAN-UHFFFAOYSA-N 283.168 5.269 0 50 CKAA C1CCC(C(C[C@@H]2CCCCN2)C2CCCCC2)CC1 1999543 CYXKNKQEMFBLER-SFHVURJKSA-N 277.496 5.295 0 50 CKAA biogenic,world Cc1ccc(C=C2c3ccccc3-c3ccccc32)cc1 1731561 AYDRLTKKUTUIMX-UHFFFAOYSA-N 268.359 5.564 0 50 CKAA Clc1cccc(-c2cccc(Cl)c2Cl)c1 2007785 SXHLTVKPNQVZGL-UHFFFAOYSA-N 257.547 5.314 0 50 CKAA in-vitro C(=C\N(Cc1ccccc1)Cc1ccccc1)\c1ccccc1 104227583 YLABIYTVXBHXSD-MSUUIHNZSA-N 299.417 5.360 0 50 CKAA C[C@@]12CCC[C@@H]1[C@H]1CC=C3CCCC[C@@]3(C)[C@@H]1CC2 253596512 SBNLPRGISFUZQE-IEWDOMPSSA-N 258.449 5.729 0 50 CKAA Cc1sc(-c2ccccc2)nc1-c1c[nH]c2ccccc12 384356 ZYDWGPRBLIRGMU-UHFFFAOYSA-N 290.391 5.267 0 50 CKAA CC[C@H](C)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 101558 ZRVOEUULKIVHPC-LBPRGKRZSA-N 287.790 5.106 0 50 CKAA CC1=C(C)C[C@H](CCCSc2ccccc2)CC1 39424382 JJVHKONIYRGSGU-MRXNPFEDSA-N 260.446 5.695 0 50 CKAA c1ccc(Sc2ccc(-c3ccccc3)cc2)cc1 2173061 LLAVBEWIQQUQFR-UHFFFAOYSA-N 262.377 5.505 0 50 CKAA CCCC[C@H]1CC[C@H](c2ccc(Cl)cc2)CC1 261493543 DFXIHNMPVOKLSR-HDJSIYSDSA-N 250.813 5.804 0 50 CKAA Clc1cc(Cl)c(-c2ccccc2)c(Cl)c1 2008638 MTLMVEWEYZFYTH-UHFFFAOYSA-N 257.547 5.314 0 50 CKAA in-vitro CCCCCC[C@H]1C[C@@H]1CCCCCCCCCC(=O)O 4654961 IJKRDVKGCQRKBI-ROUUACIJSA-N 296.495 6.188 0 50 CKAA biogenic,in-vitro c1cc(C23CC4CC(CC(C4)C2)C3)ccc1C1CCCCC1 71784995 FTIBSIUXHMSICE-UHFFFAOYSA-N 294.482 6.202 0 50 CKAA Cc1ccc(C(=O)CCSc2ccc(Cl)cc2)cc1 2520634 AQYHKPUZCXCFMM-UHFFFAOYSA-N 290.815 5.014 0 50 CKAA CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)O 27646178 HXQHFNIKBKZGRP-URPRIDOGSA-N 278.436 5.661 0 50 CKAA in-vitro c1ccc([C@H]2CC2(c2ccccc2)c2ccccc2)cc1 2074704 KCWGHIJTJDPXFP-HXUWFJFHSA-N 270.375 5.160 0 50 CKAA C[C@]12CCC[C@@H]1[C@H]1CC=C3C[C@@H](F)CC[C@]3(C)[C@@H]1CC2 254442685 XLQLNZMROXUGRF-BVPSZOQCSA-N 276.439 5.677 0 50 CKAA Clc1ccc2nc3c(c(-c4ccccc4)c2c1)CCCC3 2318028 SOCYARKMKLVWRM-UHFFFAOYSA-N 293.797 5.434 0 50 CKAA CC(C)SCCCCCOc1ccccc1C(C)(C)C 2885567 ZIFPGYFNWWMWLP-UHFFFAOYSA-N 294.504 5.675 0 50 CKAA c1ccc2c(c1)[C@H]1CC[C@H]2c2cc3c(cc21)[C@H]1CC[C@H]3C1 101051532 NKJXGYMSWYURDI-WRFANHODSA-N 272.391 5.422 0 50 CKAA CSC1=N[C@]2(C)CCCC[C@H]2c2c1ccc1ccccc21 105442 IRVMDJVQMGWFTB-QFBILLFUSA-N 295.451 5.379 0 50 CKAA CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C 1872131 ZRVDANDJSTYELM-FXAWDEMLSA-N 286.459 5.546 0 50 CKAA biogenic,in-vitro CC1=C(C)C[C@H](CCC[C@@H](C)c2ccc(C)cc2)CC1 71785926 RPSVAVRHFYVHBY-IEBWSBKVSA-N 270.460 6.405 0 50 CKAA CC1=C[C@@]23C=CC[C@@]2(CCCCCCCCCC3)C1 71786923 AFAKSANPYCDJSP-MOPGFXCFSA-N 258.449 6.184 0 50 CKAA CCC[C@H]1CC[C@H](c2ccc(C)c(F)c2F)CC1 514287113 ZKYCUINHLSGSEA-JOCQHMNTSA-N 252.348 5.347 0 50 CKAA Cc1ccc(Sc2ccccc2Br)c(C)c1 116928077 FGTISJUBEGSYIP-UHFFFAOYSA-N 293.229 5.217 0 50 CKAA CCCCc1nc(-c2ccccc2)cc(-c2ccccc2)n1 2023781 ZDOKWNFYBDMIRU-UHFFFAOYSA-N 288.394 5.153 0 50 CKAA C=COCn1c2ccc(Cl)cc2c2cc(Cl)ccc21 2871120 DISXJJCFTHEOFK-UHFFFAOYSA-N 292.165 5.219 0 50 CKAA C/C=C(\c1ccccc1)C(C)(c1ccccc1)c1ccccc1 3132706 RXHJDOMFCBCTNS-HEQWTUPCSA-N 298.429 6.096 0 50 CKAA O=C1CCCC[C@H]1C1=NCCCCCCCCCCC1 254746177 MTODEPJZNVUEGQ-INIZCTEOSA-N 277.452 5.101 0 50 CKAA Cc1cccc(Nc2nc(-c3ccc(C)c(C)c3)cs2)c1 440802 FNRRSDCMOWMWCT-UHFFFAOYSA-N 294.423 5.479 0 50 CKAA CC[C@H](C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 2149619 BFZOTKYPSZSDEV-LBPRGKRZSA-N 262.437 5.501 0 50 CKAA CCc1c(-c2ccccc2)sc(-c2ccccc2)c1CC 3107519 DFPDXKJFCKLSMX-UHFFFAOYSA-N 292.447 6.207 0 50 CKAA CCc1ccc(NC(=O)Nc2cccc3ccccc23)cc1 399417 UXILLKXCBZLIES-UHFFFAOYSA-N 290.366 5.046 0 50 CKAA CC1(C)CC[C@@H]2c3ccccc3N[C@H]3C(C)(C)C=C1[C@]23C 3877619 FMAZQUKESDQLRE-LIVBEALHSA-N 281.443 5.357 0 50 CKAA O=C(Nc1ccc(Cl)cc1)Nc1cccc2ccccc12 112699 OUYIIIGCEKDAEQ-UHFFFAOYSA-N 296.757 5.137 0 50 CKAA O=C(Nc1cccc(Cl)c1)Nc1ccc2ccccc2c1 2571684 MXEBQYHYOWCCSN-UHFFFAOYSA-N 296.757 5.137 0 50 CKAA CC1(C)CC[C@@H]2c3ccccc3N[C@@H]3C(C)(C)C=C1[C@]23C 3877621 FMAZQUKESDQLRE-ZTQAJYAQSA-N 281.443 5.357 0 50 CKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc(Cl)c1 195802955 WWVVGLOBNGEKHY-UHFFFAOYSA-N 257.881 5.165 0 50 CKAA FC(F)(F)c1ccc(-c2csc(=S)s2)cc1 1875390889 DIGRXUPMJYJOCY-UHFFFAOYSA-N 278.345 5.225 0 50 CKAA CCCCC/C=C\C=C\C=C/CCCCCCC(=O)OC 205224520 HHGSORSQNMLLED-WTQDWYTRSA-N 292.463 5.749 0 50 CKAA c1ccc2c(c1)N=C1CCCC[C@H]1C1(CCCCC1)N2 183709 ZCIXBADAXFZHGV-CQSZACIVSA-N 268.404 5.078 0 50 CKAA c1ccc2c(CCc3cccc4ccccc34)cccc2c1 1634290 OJGSITVFPMSVGU-UHFFFAOYSA-N 282.386 5.778 0 50 CKAA in-vitro CCCCCC[C@H](C)Oc1nc2ccccc2s1 5502438 UJMGQKKSZAVQGD-LBPRGKRZSA-N 263.406 5.034 0 50 CKAA CC[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 257356720 JWMFYGXQPXQEEM-YICFOJQDSA-N 288.519 6.445 0 50 CKAA Cc1ccc(C(=C(Cl)Cl)c2ccc(C)cc2)cc1 1591980 MSUWJPYRBHVMHQ-UHFFFAOYSA-N 277.194 5.498 0 50 CKAA c1ccc2c(-n3c4ccccc4c4ccccc43)cccc2c1 32272985 QSOAYCUFEQGHDN-UHFFFAOYSA-N 293.369 5.937 0 50 CKAA in-vitro C1=CC[C@]23CCc4ccc5ccccc5c4[C@]2(C1)CSC3 101037657 WPSULXBJQBVTMR-UXHICEINSA-N 292.447 5.107 0 50 CKAA FC(F)(F)c1cc(Cl)c(C(F)(F)F)cc1Cl 2540300 DENJDJUSVAFAOJ-UHFFFAOYSA-N 282.998 5.031 0 50 CKAA CCCCCCN(CCCCCC)c1ccccc1 2581150 DGYRVXQIGUEFFK-UHFFFAOYSA-N 261.453 5.654 0 50 CKAA Clc1cccc(-c2nc[nH]c2-c2ccccc2)c1Cl 6493990 LHDPYOMGQKTEPR-UHFFFAOYSA-N 289.165 5.051 0 50 CKAA CC[C@@H](Sc1ccccc1)c1ccc(Cl)cc1 398694 AMUICLSSJAMAMO-OAHLLOKOSA-N 262.805 5.583 0 50 CKAA CCOC(=O)c1cccc(Oc2ccc([C@H](C)CC)cc2)c1 4105712 JKKFNVRYWVSBBF-CQSZACIVSA-N 298.382 5.169 0 50 CKAA Cc1ccc2sc(/C=C/c3ccccc3C)nc2c1 5710521 NOJSQUVCCNZGAO-CSKARUKUSA-N 265.381 5.084 0 50 CKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(F)ccnc21 169808694 YESANHMKGXGZLQ-UHFFFAOYSA-N 292.474 5.199 0 50 CKAA Cc1cccc2[nH]c(CN(C3CCC(C)CC3)C3CC3)cc12 1875317696 INIWBFAQAYDETP-UHFFFAOYSA-N 296.458 5.019 0 50 CKAA COc1ccc([C@]2(C)CC=C(c3ccccc3)CC2)cc1 3075518 POYZASVSIJERBF-HXUWFJFHSA-N 278.395 5.220 0 50 CKAA CCCCc1nc2ccccc2n1Cc1ccc(Cl)cc1 13063049 NTHFSCBWVYULBP-UHFFFAOYSA-N 298.817 5.081 0 50 CKAA c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1 388645 UTGQNNCQYDRXCH-UHFFFAOYSA-N 260.340 5.174 0 50 CKAA biogenic,in-vitro CC(C)(C)P(c1ccccc1-c1ccccc1)C(C)(C)C 2386675 CNXMDTWQWLGCPE-UHFFFAOYSA-N 298.410 6.058 0 50 CKAA in-vitro Cc1ccc2nc(Nc3ccc(C)c(Cl)c3)cc(C)c2c1 178553 CEGFBWWWEPJMLJ-UHFFFAOYSA-N 296.801 5.557 0 50 CKAA N#C/C(=C/c1ccc(F)cc1)c1ccc(Cl)cc1Cl 2548299 WDZDQWFTUNQXBS-XFFZJAGNSA-N 292.140 5.197 0 50 CKAA CC(C)(C)c1cc(-c2ccncc2)cc(C(C)(C)C)[s+]1 5284231 ZBAAHDWBKUJKGZ-UHFFFAOYSA-N 286.464 5.686 0 50 CKAA C[C@H](c1ccccc1)C(c1ccccc1)c1ccccc1 3075446 UVGJVHUDMMBHRM-QGZVFWFLSA-N 272.391 5.622 0 50 CKAA biogenic,in-vitro c1ccc(COc2ccc(Nc3ccccc3)cc2)cc1 394143 PJNPCSKARBTURZ-UHFFFAOYSA-N 275.351 5.009 0 50 CKAA Cc1ccc2nc(-c3ccccn3)cc(-c3ccccc3)c2c1 1077301 USVKUYBZZFUNAJ-UHFFFAOYSA-N 296.373 5.272 0 50 CKAA CC(C)(C)c1cc(C(C)(C)C)pc(C(C)(C)C)c1 71775215 GHJQOVICJOEYAD-UHFFFAOYSA-N 264.393 6.159 0 50 CKAA CC1=C(C)[C@@]2(Cl)C[C@@]3(C)C(C)=C(C)[C@]3(C)C[C@]12Cl 169425247 QSAFXRFRAQGDED-VGWMRTNUSA-N 285.258 5.448 0 50 CKAA Cc1c(C(C)C)cc(C(C)C)cc1[C@@H]1O[C@@H](C)[C@@H](C)O1 254761905 XNWWGQRTIVXFKO-UOIKSKOESA-N 276.420 5.064 0 50 CKAA CC(=O)Nc1cc(C(C)C)c(C(C)C)cc1C(C)C 168191 ZOYNGOBRCGIYID-UHFFFAOYSA-N 261.409 5.015 0 50 CKAA CC(C)(C)c1ccc(C(C)(C)C)c(Oc2ccccc2)c1O 2925280 ISAWDYUGLQKWMJ-UHFFFAOYSA-N 298.426 5.780 0 50 CKAA CCCCCCSc1ccc2c3c(cccc13)C(=O)N2 2857418 WVEVTTCKAZFLIQ-UHFFFAOYSA-N 285.412 5.078 0 50 CKAA Cc1cccc(-c2ccc(OCc3ccccc3)cc2)c1 16947085 XISAIGYPMQWSRU-UHFFFAOYSA-N 274.363 5.241 0 50 CKAA CCC[C@H]1CC[C@H](CCC2CCC(=O)CC2)CC1 242592189 OLRRTAGESHHXPY-SHTZXODSSA-N 250.426 5.132 0 50 CKAA c1ccc(C2=Nc3ccccc3N=C3CCCC[C@H]32)cc1 5736264 QJUMWYKRWJQYPE-OAHLLOKOSA-N 274.367 5.084 0 50 CKAA Cc1ccc2[nH]c(-c3ccccc3)c(-c3ccccc3)c2c1 1516266 CEBLAUSMJSQGHL-UHFFFAOYSA-N 283.374 5.810 0 50 CKAA Cc1c(C)c(Cl)c(C)c(C(Cl)(Cl)Cl)c1C 1638523 OOWHWAHJAVEIJX-UHFFFAOYSA-N 286.029 5.400 0 50 CKAA CC(C)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 71771719 RVEONDSUOLLAKT-UHFFFAOYSA-N 277.194 5.835 0 50 CKAA Clc1ccc2[nH]c3c(c2c1)CCC[C@H]3Nc1ccccc1 139716677 QNTJZKOUHMTCOZ-QGZVFWFLSA-N 296.801 5.311 0 50 CKAA O=C(Oc1ccc(C2CCCCC2)cc1)c1cccs1 323550 ZVZRHNDEVFZVCO-UHFFFAOYSA-N 286.396 5.015 0 50 CKAA C[Si](C)(C)C[C@H](Nc1ccccc1)c1ccccc1 169820060 YYLKUMQWPFYGPG-KRWDZBQOSA-N 269.464 5.178 0 50 CKAA CCC[C@H]1CC[C@H](C2CCC(c3ccc(C)cc3)CC2)CC1 248111395 SDESCXGEQILYTQ-KKGYEZNUSA-N 298.514 6.875 0 50 CKAA C[C@]12CCCC[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 253537579 QZLYKIGBANMMBK-BVPSZOQCSA-N 260.465 5.809 0 50 CKAA COc1ccc(-c2ccccc2)cc1NCc1ccsc1 16663257 UCPMMNISGBIWCO-UHFFFAOYSA-N 295.407 5.036 0 50 CKAA CC(C)=CC/C=C(\C)[C@@H]1CC[C@H](C)O[C@@H]1c1ccccc1 22339320 GZZAFBBSXPONAB-BLSSYXBGSA-N 284.443 5.845 0 50 CKAA Cc1ccccc1C(=O)Nc1c(C(C)C)cccc1C(C)C 1006384 XNNXBRKPVOGCKQ-UHFFFAOYSA-N 295.426 5.494 0 50 CKAA CCCCCOc1ccc(Br)c2ccccc12 2022969 KYPCMXGRSDALTK-UHFFFAOYSA-N 293.204 5.171 0 50 CKAA CO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@H]32)C1 5275753 WJRVFKSWAPLNHT-CUPSPLGBSA-N 290.491 5.434 0 50 CKAA Clc1ccc2[nH]c3c(c2c1)CCC[C@@H]3Nc1ccccc1 139716536 QNTJZKOUHMTCOZ-KRWDZBQOSA-N 296.801 5.311 0 50 CKAA CC[n+]1c(/C=C2/C=C(C)CC(C)(C)C2)sc2ccccc21 241924 HASRMKAJHCVHOP-PTNGSMBKSA-N 298.475 5.358 0 50 CKAA CCc1cccc(CC)c1NC(=O)Nc1ccc(C)cc1C 397941 FPZOLAUVIDENAW-UHFFFAOYSA-N 296.414 5.072 0 50 CKAA COC1=CC2=CC[C@H]3[C@@H](CC[C@@]4(C)CCC[C@H]34)[C@]2(C)CC1 257346480 JPXLBSACCQTJJU-LASHMREHSA-N 286.459 5.480 0 50 CKAA C1=C(c2ccccc2)[C@H](c2ccccc2)c2ccccc21 1692707 VCEAQWICCXVOJV-OAQYLSRUSA-N 268.359 5.373 0 50 CKAA Cc1ccc(C(=O)OCCCC(C)C)cc1-c1ccccc1 1875361174 SQGQMVXBAHFHQX-UHFFFAOYSA-N 296.410 5.255 0 50 CKAA CC[C@@](C)(c1ccccc1)[C@@](C)(CC)c1ccccc1 3132714 WQJUBZMZVKITBU-PMACEKPBSA-N 266.428 5.722 0 50 CKAA COc1cccc2ccc(/C=C/c3ccc(Cl)cc3)nc12 4362117 NJRRCFSSXWJARD-YRNVUSSQSA-N 295.769 5.067 0 50 CKAA Cc1c(C)c(C)c2c(c1C)-c1c(C)c(C)c(C)c(C)c1-2 3122124 AZDASMRCOFAZBW-UHFFFAOYSA-N 264.412 5.801 0 50 CKAA CO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 5275692 WJRVFKSWAPLNHT-LBVZWDRHSA-N 290.491 5.434 0 50 CKAA Clc1ccc(-c2ccccc2-c2ccc(Cl)cc2)cc1 141557938 UXVXTMJMDUELPU-UHFFFAOYSA-N 299.200 6.327 0 50 CKAA CCCC[C@H](CC)C[S@@](=O)C[C@H](CC)CCCC 248268444 PGRIEACWYQKVQY-VQFNDLOPSA-N 274.514 5.168 0 50 CKAA Cc1cccc(NC(=O)Nc2ccc(C(C)C)cc2)c1C 392898 ZXEKUIZQPWTEGJ-UHFFFAOYSA-N 282.387 5.071 0 50 CKAA O=C1CCCC[C@@H]1C1=NCCCCCCCCCCC1 254746178 MTODEPJZNVUEGQ-MRXNPFEDSA-N 277.452 5.101 0 50 CKAA CC(C)c1cccc(C(C)C)c1NC(=O)c1cccs1 37930 VJIYUXAHSJWFMU-UHFFFAOYSA-N 287.428 5.247 0 50 CKAA CCCC[C@H](CC)CC(=O)C[C@@H](CC)CCCC 5591137 RNRAFCGORFXOOV-HOTGVXAUSA-N 254.458 5.769 0 50 CKAA CC(C)c1cccc(C(C)C)c1NC(=S)c1ccccc1 2581105 ZZLVTKPVRCIYIJ-UHFFFAOYSA-N 297.467 5.721 0 50 CKAA CCCCC1CCC(C(=O)Nc2ccccc2Cl)CC1 2866551 FNSLVRUBIJERQP-UHFFFAOYSA-N 293.838 5.275 0 50 CKAA CC(C)=C[C@H]1Cc2c(C)ccc3cc(C(C)C)c(O)c(c23)O1 248204211 YUJYBTHGJZXOKE-HNNXBMFYSA-N 296.410 5.247 0 50 CKAA biogenic O=C1[C@H]2CCCCCCCCC[C@H]1Cc1ccccc1C2 2165606 KGRNTKRZZDVWRU-OALUTQOASA-N 284.443 5.111 0 50 CKAA Cc1ccc2ccccc2c1C(=O)c1ccc2ccccc2c1 2379607 GCDFSVMEIZNGPZ-UHFFFAOYSA-N 296.369 5.532 0 50 CKAA in-vitro C[C@]12C=CCC[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 71775047 VYLBHVHOLJBIFH-VUQDICHWSA-N 258.449 5.585 0 50 CKAA CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 3831417 FPIPGXGPPPQFEQ-OVSJKPMPSA-N 286.459 5.510 0 50 CKAA endogenous,fda CC(=O)c1ccc(N(c2ccccc2)c2ccccc2)cc1 39953745 PDBZHEMVWXFWIT-UHFFFAOYSA-N 287.362 5.359 0 50 CKAA CC(C)[C@@H]1C=C2CC[C@H]3[C@@](C)(CCC[C@@]3(C)CO)[C@H]2CC1 253607771 FLMIYUXOBAUKJM-UVBQOVKKSA-N 290.491 5.194 0 50 CKAA biogenic O=C(Nc1ccc2c(c1)oc1ccccc12)C1CCCCC1 3683802 JGKPAAWNUAMOQZ-UHFFFAOYSA-N 293.366 5.105 0 50 CKAA CC(C)/C=C1\CC[C@@H]1Nc1ccc(C2CCCCC2)nc1 2325826849 OJJRKNQSHPRYDJ-BAILOTOSSA-N 284.447 5.286 0 50 CKAA CC[C@H](C)c1ccc(NC(=O)c2cc3ccccc3o2)cc1 359346 PXXHSLFYUPGYGA-ZDUSSCGKSA-N 293.366 5.199 0 50 CKAA Cc1cc(Cl)ccc1NC(=O)c1ccc2ccccc2c1 2824456 PYUCCTUYMYAZCW-UHFFFAOYSA-N 295.769 5.054 0 50 CKAA Brc1ccc(-c2ccccc2)c2ccccc12 71256722 ZARGVWJSXZDKRE-UHFFFAOYSA-N 283.168 5.269 0 50 CKAA in-vitro Cc1ccc(S/C=C/Sc2ccc(C)cc2)cc1 1641129 KZQYIMSRTSEVAV-VAWYXSNFSA-N 272.438 5.659 0 50 CKAA Clc1ccc(N(c2ccccc2)c2ccccc2)cc1 1686663 WNMSSOWUFXADRQ-UHFFFAOYSA-N 279.770 5.810 0 50 CKAA Cc1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1 296122 IKFPRLXKZYQBTR-UHFFFAOYSA-N 284.359 5.001 0 50 CKAA Cc1ccc(SC2(c3ccccc3)CCCCC2)cc1 2173057 YMDGFIFWBPOLBQ-UHFFFAOYSA-N 282.452 5.947 0 50 CKAA Cc1cc2c(cc1Br)C(C)(C)CCC2(C)C 51943640 ONNHBALCPUEXBT-UHFFFAOYSA-N 281.237 5.107 0 50 CKAA in-vitro CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(F)cccc21 195982271 MZRRIPQLYSPFMU-UHFFFAOYSA-N 291.486 5.804 0 50 CKAA CC(C)[C@@H]1C=C2CC[C@@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1 253607770 FLMIYUXOBAUKJM-MVBLQPKNSA-N 290.491 5.194 0 50 CKAA biogenic ClC(c1ccccc1)(c1ccccc1)c1ccccc1 43620427 JBWKIWSBJXDJDT-UHFFFAOYSA-N 278.782 5.217 0 50 CKAA in-vitro O=C(Nc1ccc2ccccc2c1)c1cccc2ccccc12 1006397 OIYQVJSFPMKQNJ-UHFFFAOYSA-N 297.357 5.245 0 50 CKAA CCCCN(CCCC)C(=O)Nc1c(C)cccc1Cl 2161885 JTIOFHHAWDUMQL-UHFFFAOYSA-N 296.842 5.083 0 50 CKAA CC1(C)C[C@@]2(C)CC=C[C@@]23[C@@H]1CC[C@]3(C)CCCC(=O)O 71786438 MSBPMUGOKPFIFF-FDPIWHGQSA-N 290.447 5.040 0 50 CKAA CO[C@@H]1CCSC1=C1CCCCCCCCCCC1 43198846 GPDZDFMCYFBIRI-MRXNPFEDSA-N 282.493 5.697 0 50 CKAA CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)OC 27646184 UHRQLTPSFITDRF-BYKHLRFOSA-N 292.463 5.749 0 50 CKAA in-vitro Cc1ccc2c(c1)C=C1C=Cc3cc(C)ccc3[C@H]1C2 2143269 KRHQSLOSXFQSPL-FQEVSTJZSA-N 258.364 5.054 0 50 CKAA CCCCCn1cccc1C(=O)c1cccc2ccccc12 95705034 UGAKRGFDLZLMFQ-UHFFFAOYSA-N 291.394 5.063 0 50 CKAA in-vitro Clc1ccc2c(-c3nc4cnccc4s3)cccc2c1 1875341827 JUTUREWUTQGUNW-UHFFFAOYSA-N 296.782 5.165 0 50 CKAA Cc1ccccc1Nc1ccc(-c2cccc(F)c2F)cn1 2356148169 KGLWDSYJHNFVNR-UHFFFAOYSA-N 296.320 5.079 0 50 CKAA CCCCC[C@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)O 4726637 CCPPLLJZDQAOHD-RIDHJDLKSA-N 296.451 5.096 0 50 CKAA endogenous,in-man CC(C)=CC/C=C(\C)[C@@H]1CC[C@@H](C)O[C@@H]1c1ccccc1 22339316 GZZAFBBSXPONAB-VILWAAHYSA-N 284.443 5.845 0 50 CKAA C[C@@H](Nc1ccc2scnc2c1)c1ccccc1Cl 495723888 KQEWYKNJRURWKP-SNVBAGLBSA-N 288.803 5.123 0 50 CKAA Clc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 455109 BTACMXQUTUMUCB-UHFFFAOYSA-N 298.556 5.455 0 50 CKAA CC(C)c1ccc(-c2csc3ncnc(Cl)c23)cc1 4426056 QZEQDNHISUGGHI-UHFFFAOYSA-N 288.803 5.135 0 50 CKAA CCC(CC)Nc1cc(-c2cccs2)nc2ccccc12 4542566 KJTVELBQRRMOCD-UHFFFAOYSA-N 296.439 5.564 0 50 CKAA c1ccc(Oc2nc(-c3ccccc3)nc3ccccc23)cc1 71771402 YFUUDEMBYNORKZ-UHFFFAOYSA-N 298.345 5.089 0 50 CKAA CCCCC[C@@H]1OC[C@@]2(CC)C(C)=C[C@@H](C)[C@H]1[C@@H]2C 251994195 KCIURIHXMOEWIK-QSGXVVIFSA-N 264.453 5.210 0 50 CKAA C[C@]12C=CCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257346238 VYLBHVHOLJBIFH-QWFUGVESSA-N 258.449 5.585 0 50 CKAA Cc1cc(C(C)(C)C)cc(C)c1SCCc1ccccn1 449398 ZZKZWEUIMTYAHA-UHFFFAOYSA-N 299.483 5.331 0 50 CKAA Cc1cccc(C)c1NC(=O)Nc1cccc2ccccc12 247575 VCYGDMGQLIPLKZ-UHFFFAOYSA-N 290.366 5.101 0 50 CKAA Cc1ccc([C@@H]2CCn3c4ccccc4c4cccc2c43)cc1 5330875 YHAVCLRMEZLDLI-KRWDZBQOSA-N 297.401 5.639 0 50 CKAA Brc1cccc(-c2cccc3ccccc23)c1 82080606 ANPSUGBBTPJBLQ-UHFFFAOYSA-N 283.168 5.269 0 50 CKAA c1ccc(Nc2cccc3c2oc2ccccc23)cc1 145043847 OZQLWSABIFMTOM-UHFFFAOYSA-N 259.308 5.330 0 50 CKAA CC(C)(C)c1ccc(-c2nc3cc(Cl)ccc3o2)cc1 367665 UPZAUFNQKXWOMK-UHFFFAOYSA-N 285.774 5.446 0 50 CKAA CC[C@H](C)c1ccccc1NC(=O)c1ccc(C(C)C)cc1 1131835 IAYLFFGRXLXLNM-HNNXBMFYSA-N 295.426 5.576 0 50 CKAA CCCC[C@H](CC)CSCc1cc(OC(C)C)ccn1 1875333014 VBIPBEDZLQTRSP-HNNXBMFYSA-N 295.492 5.318 0 50 CKAA C(=C/c1ccc2ccccc2n1)\Cc1ccc2ccccc2n1 3123692 ILPDMMIFDHWDDO-VMPITWQZSA-N 296.373 5.039 0 50 CKAA c1ccc(-c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 3846237 AXRVRVKZFJPHBH-UHFFFAOYSA-N 296.373 5.206 0 50 CKAA biogenic CC(c1ccccc1)(c1ccccc1)c1ccccc1 43640873 QIDUHGHFWAMMPV-UHFFFAOYSA-N 258.364 5.041 0 50 CKAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@@H]12 1908690608 QZLYKIGBANMMBK-VNBWJKKMSA-N 260.465 5.809 0 50 CKAA O=C(Nc1ccccc1Cl)Nc1cccc2ccccc12 395069 BSLLYFXBXGMADW-UHFFFAOYSA-N 296.757 5.137 0 50 CKAA CC1=C(C)[C@@H](C)[C@@]2(C)N=NN(c3ccccc3)[C@@]2(C)[C@H]1C 253592481 ZUTROBHNHWKSIN-ATLSCFEFSA-N 283.419 5.013 0 50 CKAA CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccccc2)n1 3107068 WFBJCPZGNIUCHO-UHFFFAOYSA-N 287.406 5.713 0 50 CKAA CCCCCC[C@@H]1C[C@@H]1CCCCCCCCCC(=O)O 4654960 IJKRDVKGCQRKBI-MSOLQXFVSA-N 296.495 6.188 0 50 CKAA biogenic,in-vitro CC1(C)C(C)(C)C(C)(C)[Si](C)(C)C(C)(C)C1(C)C 169817963 ZYHNGNMBHVQMLE-UHFFFAOYSA-N 268.561 6.347 0 50 CKAA c1ccc(-c2cc3ccccc3cc2-c2ccccc2)cc1 2173583 LYTXQRUJQLMWHO-UHFFFAOYSA-N 280.370 6.174 0 50 CKAA CCCC[C@H](CC)CC[C@H](C)c1ccc2cccnc2c1O 5139095 YWACCMLWVBYNHR-HOTGVXAUSA-N 299.458 6.041 0 50 CKAA CC(C)(C)c1ccc(C(=O)c2ccc(C(C)(C)C)cc2)cc1 2378496 YNPFOBWIQVHZMO-UHFFFAOYSA-N 294.438 5.513 0 50 CKAA in-vitro CC(C)SCCCCCCOc1cccc(Cl)c1 2875150 ZTMOAPWORZNZCC-UHFFFAOYSA-N 286.868 5.421 0 50 CKAA c1csc(CNc2ccc3c(c2)oc2ccccc23)c1 4622007 IJRJRSQIDBORNR-UHFFFAOYSA-N 279.364 5.260 0 50 CKAA CC(C)Cn1c(-c2ccccc2Cl)nc2ccccc21 617928 AMHKWBXBESGKMF-UHFFFAOYSA-N 284.790 5.013 0 50 CKAA c1ccc(-c2ccc3c(c2)CC[C@@H](c2ccccc2)C3)cc1 71785353 JVGWZNOZWQFRRU-HXUWFJFHSA-N 284.402 5.626 0 50 CKAA C1=C2CCCCCCCCCCCC[C@@]3(C1)C[C@H]3C2 101037290 LQQCBNPBMLKFRJ-RTBURBONSA-N 260.465 6.408 0 50 CKAA CCCC[C@@H](CC)Cn1c2ccccc2c2ccccc21 43681901 SAXNQWFLHXTRDI-MRXNPFEDSA-N 279.427 6.011 0 50 CKAA in-vitro CCc1ccccc1Nc1nc(-c2cccs2)cs1 450479 TTZUWGJVODXIHB-UHFFFAOYSA-N 286.425 5.178 0 50 CKAA CCCCC/C=C/C/C=C/CCCCCCCC(=O)O 3802188 OYHQOLUKZRVURQ-AVQMFFATSA-N 280.452 5.885 0 50 CKAA endogenous,in-man CCC(CC)c1cccc(-c2cccc(C(CC)CC)n2)n1 15781919 XKSQQRWQIBQTAX-UHFFFAOYSA-N 296.458 5.951 0 50 CKAA CC1=C(C)C[C@@H](CCC[C@@H](C)c2ccc(C)cc2)CC1 71785928 RPSVAVRHFYVHBY-MJGOQNOKSA-N 270.460 6.405 0 50 CKAA FC(F)(F)CCSc1cc(Cl)ccc1Cl 96024762 AOXOOBXACRAGGV-UHFFFAOYSA-N 275.122 5.038 0 50 CKAA CC[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C 257356719 JWMFYGXQPXQEEM-MIDILNBFSA-N 288.519 6.445 0 50 CKAA CC1=C(c2ccccc2)C(c2ccccc2)=C(C)C1C 3132681 RKLBEEGLFHLTME-UHFFFAOYSA-N 260.380 5.584 0 50 CKAA Cc1ccccc1-c1[nH]c2ccc(C(C)(C)C)cc2c1C=O 3675511 DYJNAYYCJDVIOK-UHFFFAOYSA-N 291.394 5.253 0 50 CKAA C1=C(c2ccccc2)c2cccc(-c3ccccc3)c2C1 71785426 SRTYYKMHUYMGHC-UHFFFAOYSA-N 268.359 5.341 0 50 CKAA CC[C@@H](C)c1ccccc1NC(=O)c1ccc(C)c(C)c1 568774 QIRNWCATVWPBMW-CYBMUJFWSA-N 281.399 5.069 0 50 CKAA CCCc1ccc(-c2ccc(-c3cccs3)s2)s1 167904182 DRHCZFSTWWOCRZ-UHFFFAOYSA-N 290.478 6.158 0 50 CKAA CCCCC[C@H]1CC[C@H](CCC2CCC(=O)CC2)CC1 242522426 ISFMATRVDNBZMP-QAQDUYKDSA-N 278.480 5.913 0 50 CKAA CC[C@@](C)(CCC(=O)c1ccccc1)c1ccccc1 3136942 PBXUYLIQWYVYAN-IBGZPJMESA-N 266.384 5.017 0 50 CKAA CCCCn1c(/C=C/c2ccc(F)cc2)nc2ccccc21 4846069 ATWCNKLRSUYZBT-JLHYYAGUSA-N 294.373 5.146 0 50 CKAA C[C@@]12CCCCC1=C(F)C[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 254354316 YSHMWRPDMJBSHN-IFDPXEGKSA-N 290.422 5.206 0 50 CKAA c1ccc(-c2noc(-c3ccccc3)c3cccc2-3)cc1 185820 SZURTHZUMQPHPG-UHFFFAOYSA-N 271.319 5.113 0 50 CKAA biogenic c1ccc([C@@H]2CC2(c2ccccc2)c2ccccc2)cc1 2074705 KCWGHIJTJDPXFP-FQEVSTJZSA-N 270.375 5.160 0 50 CKAA Cc1ccccc1/C(=C\c1ccccc1)Cc1ccccc1 71784985 RXPUKQOILAWNAV-PGMHBOJBSA-N 284.402 5.778 0 50 CKAA Clc1ccc(Sc2ccc(Cl)cc2)cc1 1672035 MJEPOVIWHVRBIT-UHFFFAOYSA-N 255.169 5.145 0 50 CKAA in-vitro CCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21 95705060 DFUBISUWTFPBFB-UHFFFAOYSA-N 299.373 5.045 0 50 CKAA in-vitro CC(C)c1cccc(C(C)C)c1NC(=O)C1CCCCC1 141592 PPFGACYHTNLPBH-UHFFFAOYSA-N 287.447 5.452 0 50 CKAA c1ccc(CN(Cc2cccc3ccccc23)C2CC2)cc1 2325808744 JAORBOWUAPFYTD-UHFFFAOYSA-N 287.406 5.004 0 50 CKAA CC(C)(C)c1ccc2c(c1)Cc1cc(C(C)(C)C)ccc1-2 2506820 DFZYPLLGAQIQTD-UHFFFAOYSA-N 278.439 5.853 0 50 CKAA in-vitro COc1ccc(-c2[nH]c3ccccc3c2-c2ccccc2)cc1 34150937 LEFLOQIQYDEZJC-UHFFFAOYSA-N 299.373 5.511 0 50 CKAA Cc1ccc2ccccc2c1-c1c(C)ccc2ccccc12 2387304 KDHFKMDVFWYSPT-UHFFFAOYSA-N 282.386 6.277 0 50 CKAA biogenic,in-vitro Oc1c(-c2ccccc2)cc(-c2ccccc2)c2ccccc12 3075562 NTHXZWACAVHOSD-UHFFFAOYSA-N 296.369 5.879 0 50 CKAA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)/C(=N/O)CC[C@H]12 4713045 XPZHAZFQUFNMAU-NLKARJGXSA-N 289.463 5.249 0 50 CKAA C1C[C@@H]2CC[C@H]3/C(=C4/C[C@H]5CC[C@H]6CC[C@@H]4[C@H]65)C[C@H]1[C@@H]23 216408054 AOWHLZZVICSVMV-AKPRQYHESA-N 268.444 5.195 0 50 CKAA Cc1cccc(Nc2nc(-c3ccc(F)cc3)cs2)c1 2860906 HMYULRSJXIOQSF-UHFFFAOYSA-N 284.359 5.001 0 50 CKAA COC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CCC[C@@]4(C)CC[C@H]32)C1 257346198 UWXPNUISGKFWPT-LBCBGTHCSA-N 288.475 5.559 0 50 CKAA CC(C)(C)c1cc(C(C)(C)C)c(N)c(C(C)(C)C)c1 2167068 REJGDSCBQPJPQT-UHFFFAOYSA-N 261.453 5.161 0 50 CKAA biogenic Cc1ccc2ccccc2c1C(=O)c1cccc2ccccc12 34628373 UDKVFBNEKCUWTI-UHFFFAOYSA-N 296.369 5.532 0 50 CKAA CCCCSC(=O)Nc1cccc(Cl)c1Cl 2170788 JUKNMSLIYSCUJA-UHFFFAOYSA-N 278.204 5.059 0 50 CKAA Cc1cc(N)cc(Cl)c1Sc1ccc(Cl)cc1 44122954 RMSFQZRUKLKPRH-UHFFFAOYSA-N 284.211 5.035 0 50 CKAA c1ccc(CC(c2ccccc2)c2ccccc2)cc1 1695336 KIIBETRYVBIAOO-UHFFFAOYSA-N 258.364 5.061 0 50 CKAA biogenic Cc1ccc(N(c2ccccc2)c2ccccc2)cc1 22007840 IULUNTXBHHKFFR-UHFFFAOYSA-N 259.352 5.465 0 50 CKAA in-vitro CC(C)(C)[C@H]1CCC=C(CSc2ccccc2)C1 43198765 FUDOWVGRJWIHEK-HNNXBMFYSA-N 260.446 5.551 0 50 CKAA Cc1ccc(C(=O)Nc2cccc3ccccc23)c(Cl)c1 457880 QRNRABCBYUBRBV-UHFFFAOYSA-N 295.769 5.054 0 50 CKAA CCCCC/C=C\C/C=C\C/C=C\CCCCCO 4556713 WFYSUQMCIPGKKK-QNEBEIHSSA-N 264.453 5.568 0 50 CKAA CC1(C)C[C@@](C)(c2ccc(Cl)cc2)c2ccccc2N1 173872 CPOHOSOUXUSHFX-SFHVURJKSA-N 285.818 5.240 0 50 CKAA Cc1ccccc1-c1ccc(-c2ccccc2C)cc1 71782666 MSMADJZSMBWBTF-UHFFFAOYSA-N 258.364 5.637 0 50 CKAA CC[C@@H](C)CCCCCCCCCCC(=O)OC 4556952 BJIUDNXPLSJWKE-OAHLLOKOSA-N 256.430 5.107 0 50 CKAA biogenic,in-vitro CCCCCC(=O)CCCCCCCCCCCC(=O)O 4823256 XJZICDVDQHWVAA-UHFFFAOYSA-N 298.467 5.512 0 50 CKAA biogenic c1ccc(-c2nc3ccccc3nc2-c2cccs2)cc1 350467 UZVJXKDRTRDLPQ-UHFFFAOYSA-N 288.375 5.025 0 50 CKAA Nc1ccc(Oc2ccc(Cl)cc2Cl)c(Cl)c1 407939 JGFOIVLPTZNBQC-UHFFFAOYSA-N 288.561 5.021 0 50 CKAA C/C=C(/C)c1ccc2c(c1)Nc1ccccc1S2 71772927 ARGOKORNYPFCQE-JYOAFUTRSA-N 253.370 5.318 0 50 CKAA CCn1cc(-c2ccc(Cl)cc2)c2cc(Cl)ccc21 398685 OGNWQDPKWKVKCP-UHFFFAOYSA-N 290.193 5.635 0 50 CKAA Cc1c2c(c(C)c3c1[C@H]1C=C[C@H]3C13CC3)[C@H]1C=C[C@H]2C12CC2 253591145 OLTUMAWLSLCRTM-KLHDSHLOSA-N 286.418 5.365 0 50 CKAA O=C1CCCCCCC/C=C\CCCCCCC1 4916317 ZKVZSBSZTMPBQR-UPHRSURJSA-N 250.426 5.587 0 50 CKAA biogenic,in-vitro Clc1ccc(C=C2C=C3C(=C2)[C@H]2CC[C@H]3C2)cc1 101081063 FYMCKUCZDWRKRF-KBPBESRZSA-N 254.760 5.020 0 50 CKAA c1ccc(SC2(Sc3ccccc3)CC2)cc1 2519684 WVVGKDCUJUXMEK-UHFFFAOYSA-N 258.411 5.061 0 50 CKAA CCCCSc1nnc(-c2ccccc2)c2ccccc12 2840416 JLRZQRMAYNOZCG-UHFFFAOYSA-N 294.423 5.189 0 50 CKAA Cc1cc(C)c(Cc2c(C)cc(C)cc2C)c(C)c1 1632464 ZQYQPPLKPFBKLD-UHFFFAOYSA-N 252.401 5.128 0 50 CKAA biogenic Clc1cc(-c2ccccc2)cc(-c2ccccc2)c1 3123666 JYJKHXKJEGJOPV-UHFFFAOYSA-N 264.755 5.674 0 50 CKAA CC(C)SCCCCCCOc1ccccc1Cl 2880595 NYYDVHWOXLZHHW-UHFFFAOYSA-N 286.868 5.421 0 50 CKAA CC(C)(C)c1cc(-c2ccccc2)cc(C(C)(C)C)[s+]1 5284240 YRWDRHNUVQTJNA-UHFFFAOYSA-N 285.476 6.291 0 50 CKAA C[C@H]1C2=C3C(=C[C@@H]2[C@H]2C[C@@H]1C2(C)C)[C@H]1C[C@H]([C@H]3C)C1(C)C 257357868 QLZSNEHNUBBQQP-HDTAQBFMSA-N 282.471 5.463 0 50 CKAA CCSc1cccc(N[C@H](C)[C@H]2CCC(C)=C(C)C2)c1 2325817716 PQZDHBIHCZUJCO-CVEARBPZSA-N 289.488 5.736 0 50 CKAA C[C@@H](c1ccccc1)N(c1ccccc1)[C@H]1C=CCCC1 2325817599 DYLUCCHKQISXHI-PXNSSMCTSA-N 277.411 5.363 0 50 CKAA CC1(C)CCC(C)(C)c2cc3c(cc21)C(C)(C)CCC3(C)C 1868467 NABKENULMAEYJW-UHFFFAOYSA-N 298.514 6.385 0 50 CKAA in-vitro CC1=C2C[C@](C)(C/C=C(\C)Cl)C(=O)C[C@]2(C)CCC1 71786183 VTFKTGIBAOMSGJ-YTPRYADDSA-N 280.839 5.395 0 50 CKAA CC(C)SCCCCCOc1cccc(Cl)c1 2880631 VXTWBLJRWYFUHS-UHFFFAOYSA-N 272.841 5.031 0 50 CKAA CC(=C=CC(C)(C)[C@H]1OCC[C@@H](C)O1)CCC=C(C)C 2904836 HBRPOZMVZKEUDD-CUXFAGSOSA-N 278.436 5.012 0 50 CKAA biogenic CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](CCC)CC2)CC1 242543527 KDVKBFMGDZIYON-UBBSCCEASA-N 278.524 6.980 0 50 CKAA C1CCC(CCC2(CCC3CCCCC3)CCNC2)CC1 601013376 LIGXACOBCBAZAX-UHFFFAOYSA-N 291.523 5.687 0 50 CKAA CC1=CC(C)(C)Nc2cccc3c2c1cn3CCC(C)C 253398107 BWWYOFJFPAVDHD-UHFFFAOYSA-N 282.431 5.295 0 50 CKAA biogenic Oc1ccc2ccc(-c3ccc4ccc(O)cc4c3)cc2c1 4177810 OKOIJSZXRYHVSP-UHFFFAOYSA-N 286.330 5.071 0 50 CKAA CC[C@@H](C)c1ccc(SCCc2ccc(C)nc2)cc1 270994 OEYJPVFYRWTECE-CQSZACIVSA-N 285.456 5.238 0 50 CKAA COc1ccc(C=C2c3ccccc3-c3ccccc32)cc1 1724434 NKNOIHZBUJIRRY-UHFFFAOYSA-N 284.358 5.265 0 50 CKAA Cc1cccc2c1N[C@@H]1C(C)(C)C=C3C(C)(C)CC[C@@H]2[C@]31C 136340812 SGNZMMCMOYKCHQ-RRMPHLOHSA-N 295.470 5.665 0 50 CKAA Cc1ccc(NC(c2ccccc2)c2ccccc2)cc1 1462962 IIUQQOMGPXVHHU-UHFFFAOYSA-N 273.379 5.197 0 50 CKAA c1ccc(CN(c2ccccc2)c2ccccc2)cc1 1845988 FKJARBPQBIATJT-UHFFFAOYSA-N 259.352 5.025 0 50 CKAA CC[C@@H](C)c1ccccc1NC(=O)c1cc(C)cc(C)c1 588383 VFTACVMTGVEZHF-OAHLLOKOSA-N 281.399 5.069 0 50 CKAA C/C(=C\CO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 3861087 BOTWFXYSPFMFNR-PYDDKJGSSA-N 296.539 6.364 0 50 CKAA endogenous,in-man O=C1CCCC[C@H]1/C1=N/CCCCCCCCCCC1 4822749 MTODEPJZNVUEGQ-QBHGPPCGSA-N 277.452 5.101 0 50 CKAA OCCCCCCCCCCCCCCCCCCO 14616257 LUUFSCNUZAYHAT-UHFFFAOYSA-N 286.500 5.213 0 50 CKAA biogenic Cc1ccc(N(c2ccccc2)c2ccc(C)cc2)cc1 2516966 YWKKLBATUCJUHI-UHFFFAOYSA-N 273.379 5.773 0 50 CKAA in-vitro Clc1ccc2c(c1)oc1cccc(Br)c12 1848350073 WXKGFVXGRJHAML-UHFFFAOYSA-N 281.536 5.002 0 50 CKAA CC(C)(C)[Si](C)(C)n1ccc2ccc(Cl)cc21 204395398 ZPJBGLIQMKJQAO-UHFFFAOYSA-N 265.860 5.148 0 50 CKAA CC[C@@H]1Nc2ccc(C)cc2[C@H](Nc2ccc(C)cc2)[C@@H]1C 1199109 KPYCVMHJVPEANK-MOXGXCLJSA-N 294.442 5.297 0 50 CKAA COC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 254870063 UWXPNUISGKFWPT-IYHZHHKNSA-N 288.475 5.559 0 50 CKAA O=C1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 1386270 JGMBHJNMQVKDMW-NSHDSACASA-N 291.177 5.102 0 50 CKAA in-vitro CC(C)(C)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 471285 FMRDASFBDXUOMQ-UHFFFAOYSA-N 295.304 5.190 0 50 CKAA CO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CCC[C@]4(C)CC[C@H]32)C1 253596036 MLAQNICCQOMHGP-IOXPTURASA-N 288.475 5.354 0 50 CKAA CCCC[C@@H](CC)C[PH](=O)C[C@H](CC)CCCC 150594057 YAIGSFCHRKDZJA-HZPDHXFCSA-N 274.429 5.979 0 50 CKAA c1ccc(-c2ccc3c(C4CCCC4)cncc3c2)cc1 72447026 ZISOBYMQWMHLPL-UHFFFAOYSA-N 273.379 5.559 0 50 CKAA CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O 96024511 FUFAUPPSWATCTQ-JLNKQSITSA-N 288.431 5.603 0 50 CKAA in-vitro c1ccc2c(CSc3nc4ccccc4o3)cccc2c1 36158 LDGCSJYDINWTRT-UHFFFAOYSA-N 291.375 5.273 0 50 CKAA CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O 3802189 DTOSIQBPPRVQHS-PDBXOOCHSA-N 278.436 5.661 0 50 CKAA endogenous,world Cc1ccc(C(C)C)c(OCCSCc2ccco2)c1 5013588 MGMQSCCMPPSVKC-UHFFFAOYSA-N 290.428 5.024 0 50 CKAA c1ccc(-c2noc(-c3ccccc3)c2-c2ccccc2)cc1 1720000 ZVOMKZHDZNGXPN-UHFFFAOYSA-N 297.357 5.676 0 50 CKAA CC[C@@H](C)C[C@](C)(CC)c1ccc(O)c(Cl)c1 2332879092 CAHRRAZFHJOWMX-ABAIWWIYSA-N 254.801 5.150 0 50 CKAA CSC(=S)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1022323 DQAKTCUYXCMOIP-UHFFFAOYSA-N 296.501 5.026 0 50 CKAA Clc1cc(Cl)c(-c2cc3ccccc3[nH]2)cc1Cl 12404925 RRTIMMVYQSHCBO-UHFFFAOYSA-N 296.584 5.795 0 50 CKAA in-vitro CC(C)SCCCCOc1ccc(C(C)(C)C)cc1 2885557 LGDGJHZCXCUEAE-UHFFFAOYSA-N 280.477 5.285 0 50 CKAA c1c(C2CCCC2)cc(C2CCCC2)cc1C1CCCC1 95100050 XSXIUUSYQVVDJB-UHFFFAOYSA-N 282.471 6.659 0 50 CKAA C1=C(c2ccccc2)[C@@H](c2ccccc2)Cc2ccccc21 2173579 SRRABFUMFKGGIT-JOCHJYFZSA-N 282.386 5.567 0 50 CKAA C(=C/c1ccc2noc(-c3ccccc3)c2c1)\c1ccccc1 3399229 PSQVKLPLTOAYNT-VAWYXSNFSA-N 297.357 5.665 0 50 CKAA CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O 13551720 JIWBIWFOSCKQMA-LTKCOYKYSA-N 276.420 5.437 0 50 CKAA endogenous,in-man O=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1 396176 LEFPWWWXFFNJAA-UHFFFAOYSA-N 296.435 6.348 0 50 CKAA C[C@@]12CCC[C@@H]1[C@H]1CC[C@@H]3CCCC[C@]3(C)[C@@H]1CC2 253495799 QZLYKIGBANMMBK-IDOBQSHNSA-N 260.465 5.809 0 50 CKAA CC(C)SCCCCOc1ccc2ccccc2c1 2885540 HVIUVODRANSTIS-UHFFFAOYSA-N 274.429 5.140 0 50 CKAA Cc1cc(NCC2CCCCC2)nc2cc(Cl)ccc12 23634472 BBNDNEGMSDRILQ-UHFFFAOYSA-N 288.822 5.189 0 50 CKAA CCCCC1CCC(c2ccc(Br)cc2)CC1 49588474 NFLACFCPGPQOFJ-UHFFFAOYSA-N 295.264 5.913 0 50 CKAA in-vitro CCCC/C=C/C=C/C=C\CCCCCCCC(=O)OC 5509906 KOJYENXGDXRGDK-ZUGARUELSA-N 292.463 5.749 0 50 CKAA in-vitro Cc1cc(N[C@H]2CCCC[C@@H]2C)nc2cc(Cl)ccc12 23634596 BPIWODJPVVAGSX-NHYWBVRUSA-N 288.822 5.187 0 50 CKAA CCCCC[C@H]1CC[C@H](c2ccc(OCC)cc2)CC1 245189243 GJHKWLSRHNWTAN-QAQDUYKDSA-N 274.448 5.939 0 50 CKAA in-vitro CCC[C@@H](C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 443502 FUXQDEHWSRDVHV-SSDOTTSWSA-N 294.609 5.022 0 50 CKAA c1ccc2c3c(ccc2c1)-c1cccc2cccc-3c12 2521500 KHNYNFUTFKJLDD-UHFFFAOYSA-N 252.316 5.640 0 50 CKAA biogenic,in-vitro c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12 2507978 HAXBIWFMXWRORI-UHFFFAOYSA-N 252.316 5.640 0 50 CKAA biogenic,in-vitro CCCCCCN1c2ccccc2Sc2ccccc21 146459982 VRJVOTTZESKWPD-UHFFFAOYSA-N 283.440 5.870 0 50 CKAA in-vitro CC1=C(C)C[C@@H](CCC[C@H](C)c2ccc(C)cc2)CC1 71785927 RPSVAVRHFYVHBY-HKUYNNGSSA-N 270.460 6.405 0 50 CKAA C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 253537580 QZLYKIGBANMMBK-UPGMHYFXSA-N 260.465 5.809 0 50 CKAA C[Si](C)(C)CCSCc1c(Cl)cccc1Cl 725244873 BUQKWSKZLCLUPY-UHFFFAOYSA-N 293.335 5.565 0 50 CKAA Clc1ccc(Cl)c(-c2ccccc2Cl)c1 2008000 DCMURXAZTZQAFB-UHFFFAOYSA-N 257.547 5.314 0 50 CKAA biogenic,in-vitro Cc1cc(C)c2c(c1)-c1c(ssc1=S)C(C)(C)N2 2346632 OCGSUULFZGILFI-UHFFFAOYSA-N 293.482 5.484 0 50 CKAA CO[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 253596039 MLAQNICCQOMHGP-YRYYUTHUSA-N 288.475 5.354 0 50 CKAA CC[C@H](C)c1ccc(NC(=O)/C=C/c2ccc(C)cc2)cc1 998154 MLWBBAPDPMDJEI-IDJPSDCMSA-N 293.410 5.160 0 50 CKAA CC[C@H](C(=O)Nc1ccccc1C(C)(C)C)c1ccccc1 1159572 DJCUFUKJIUXWPR-INIZCTEOSA-N 295.426 5.116 0 50 CKAA c1ccc(-c2cccc3cccc(-c4ccccc4)c23)cc1 68568348 UILAXRLAMSAWSG-UHFFFAOYSA-N 280.370 6.174 0 50 CKAA CC1(c2ccccc2)c2ccccc2-c2ccccc21 71782981 ZNGOZTGLIVGMQC-UHFFFAOYSA-N 256.348 5.021 0 50 CKAA C1C[C@@H]2/C(=C3/C[C@@H]4CC[C@@H]5CC[C@@H]3[C@@H]45)C[C@H]3CC[C@@H]1[C@@H]23 102318705 AOWHLZZVICSVMV-YWAPJUFMSA-N 268.444 5.195 0 50 CKAA COc1ccc(-c2ccccc2)cc1N[C@H]1CCC[C@H](C)C1 2465790 QBWVIRMQTUBLOI-YJBOKZPZSA-N 295.426 5.353 0 50 CKAA C(=C\c1cc2ccccc2s1)\c1ccc2ccccc2n1 4533217 BSCKHKVUCAFICJ-QXMHVHEDSA-N 287.387 5.620 0 50 CKAA CCCCCC[C@@H](C)Oc1nc2ccccc2s1 5502411 UJMGQKKSZAVQGD-GFCCVEGCSA-N 263.406 5.034 0 50 CKAA CCc1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1 2325720355 ZECPCAFUTVXHSQ-UHFFFAOYSA-N 298.386 5.255 0 50 CKAA O=C(c1ccc(-c2ccccc2)cc1)c1cc2ccccc2o1 990942 XZETVKAQXMPVDF-UHFFFAOYSA-N 298.341 5.331 0 50 CKAA Cc1cccc(C(C)C)c1NC(=O)c1ccc(C(C)C)cc1 1114932 ZAHIUYKCTCWBBO-UHFFFAOYSA-N 295.426 5.494 0 50 CKAA CC(C)=CCC/C(C)=C/CC(C)(C)[C@@H]1OCC[C@@H](C)O1 4026341 XXNGHILYVVLANY-QYHCQRMFSA-N 280.452 5.247 0 50 CKAA biogenic C1=C[C@@H](c2ccccc2)Cc2ccc(-c3ccccc3)cc21 71785359 NLTOVURLOJIYQC-HXUWFJFHSA-N 282.386 5.707 0 50 CKAA CC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 100655216 GGYKPYDKXLHNTI-XUVXKRRUSA-N 282.556 7.472 0 50 CKAA in-vitro COC1=CC2=CC[C@@H]3[C@H]4CCC[C@]4(C)CC[C@H]3[C@@]2(C)CC1 257346482 JPXLBSACCQTJJU-WAPOTWQKSA-N 286.459 5.480 0 50 CKAA Cc1ccc(-c2nc(Nc3ccccc3)sc2C)cc1 105811 LJWPFZWXVZAHHP-UHFFFAOYSA-N 280.396 5.171 0 50 CKAA c1ccc2c3c(ccc2c1)N[C@H](c1ccncc1)C1=C3CCC1 1441022 OMTDOQYEDKSRSN-OAQYLSRUSA-N 298.389 5.339 0 50 CKAA Cc1cc(Nc2ccc(C)c(C)c2)c2cc(Cl)ccc2n1 5647344 IYHRIUFHESLQJO-UHFFFAOYSA-N 296.801 5.557 0 50 CKAA Cc1ccccc1N[C@H]1CC2=C(CC1(C)C)C(C)(C)CCC2 1228758 GCYMSTWYYJVWOD-IBGZPJMESA-N 297.486 6.102 0 50 CKAA CC1(Sc2ccccc2)c2ccccc2-c2ccccc21 3132257 XFDATDITNFQOJR-UHFFFAOYSA-N 288.415 5.723 0 50 CKAA CCCCC/C=C\C[C@H]1O[C@H]1CCCCCCCC(=O)O 8860472 FBUKMFOXMZRGRB-XKJZPFPASA-N 296.451 5.096 0 50 CKAA endogenous,in-man Cc1cc(Nc2ccccc2C)c2cc(Cl)ccc2n1 143861 ADXPRHZHKACHAL-UHFFFAOYSA-N 282.774 5.249 0 50 CKAA CC1=CCCC(C)=CC[C@H](C(C)(C)O)CCC(C)=CCC1 253668635 ZJWQYSDAWSDJRA-IBGZPJMESA-N 290.491 5.957 0 50 CKAA biogenic,in-vitro CCCCc1nc2ccccc2n1Cc1ccccc1Cl 13063048 WCTCWQNRKCKIMH-UHFFFAOYSA-N 298.817 5.081 0 50 CKAA Cc1cccc(NC(=S)Nc2ccccc2C(C)(C)C)c1 6967663 OPIDBTJCEXIJGE-UHFFFAOYSA-N 298.455 5.101 0 50 CKAA c1ccc2cc(Nc3ccc4ccccc4c3)ccc2c1 1230843 SBMXAWJSNIAHFR-UHFFFAOYSA-N 269.347 5.737 0 50 CKAA in-vitro Sc1ccc(-c2ccc(-c3ccccc3)cc2)cc1 12471084 KDECGGARTQDFEI-UHFFFAOYSA-N 262.377 5.309 0 50 CKAA Cc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1 295924 UDAMYRPVBPDXOV-UHFFFAOYSA-N 284.359 5.001 0 50 CKAA CCCCCc1ccc(-c2ccc(C(C)=O)cc2)cc1 3156846 ZXGQIVDWCGHUQO-UHFFFAOYSA-N 266.384 5.289 0 50 CKAA CCc1ccc(NC(=O)Nc2ccc(C(C)C)cc2)cc1 392895 GFUAVWFNSRDMTM-UHFFFAOYSA-N 282.387 5.016 0 50 CKAA Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1Cl 455416 HPZDSCVQMRARCI-UHFFFAOYSA-N 295.769 5.054 0 50 CKAA c1ccc(-c2cccc3c2sc2ccccc23)cc1 2583644 BMCNAHBDZUYGJG-UHFFFAOYSA-N 260.361 5.722 0 50 CKAA in-vitro CCC(C)(C)c1ccc(Oc2ccc(NC(C)=O)cc2)cc1 1465972 PYIFKNGHYZVAPR-UHFFFAOYSA-N 297.398 5.125 0 50 CKAA FN(F)C(c1ccccc1)(c1ccccc1)c1ccccc1 4948485 WZLMCAGWVISCPA-UHFFFAOYSA-N 295.332 5.050 0 50 CKAA CCCC[C@@H](CC)CSCc1cc(OC(C)C)ccn1 1875333015 VBIPBEDZLQTRSP-OAHLLOKOSA-N 295.492 5.318 0 50 CKAA c1ccc(-c2ccc3cc(-c4ccccc4)ccc3c2)cc1 2583703 NHVMOQXOUKDYKA-UHFFFAOYSA-N 280.370 6.174 0 50 CKAA COc1ccc(N(c2ccccc2)c2ccccc2)cc1 6303961 KIGTXAWIOISJOG-UHFFFAOYSA-N 275.351 5.165 0 50 CKAA Cc1ccc(C)c(NC(=O)Nc2ccccc2C(C)C)c1 6698607 IHZQABGBGPJSSL-UHFFFAOYSA-N 282.387 5.071 0 50 CKAA CC(C)(C)P1CCC[C@@H]1[C@H]1CCCP1C(C)(C)C 71771914 SJNUZTRUIDRSJK-JDPPGYRCSA-N 286.380 5.872 0 50 CKAA C1=C[C@@H](CC[C@@H]2C=Cc3ccccc32)c2ccccc21 71251143 CTWJQOQFTNPBCX-ROUUACIJSA-N 258.364 5.388 0 50 CKAA CCC[C@H]1CC[C@H](c2ccc(-c3ccc(C)cc3)cc2)CC1 2088617623 CLRHFAMMZFURPE-KESTWPANSA-N 292.466 6.736 0 50 CKAA O=C1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 1386269 JGMBHJNMQVKDMW-LLVKDONJSA-N 291.177 5.102 0 50 CKAA in-vitro Cc1ccc2nc(C(Cl)(Cl)Cl)cc(Cl)c2c1 2564344 GERDLAGWORVXDD-UHFFFAOYSA-N 294.996 5.023 0 50 CKAA C(=C(/c1ccccc1)c1nc2ccccc2[nH]1)\c1ccccc1 4863853 VGHNUIOPXOLQGF-SDXDJHTJSA-N 296.373 5.152 0 50 CKAA C1=C[C@@H](c2ccccc2)C(c2ccccc2)=C1c1ccccc1 2518917 MJGQZNLPMIMBMY-NRFANRHFSA-N 294.397 5.951 0 50 CKAA CC(C)c1ncc(-c2ccc(-c3ccccc3)cc2F)n1C 2325820658 XVVPGZSEMQPVIZ-UHFFFAOYSA-N 294.373 5.017 0 50 CKAA CCSc1ccc2c(c1)Nc1ccccc1S2 2556791 DMHPUUIDINBWBN-UHFFFAOYSA-N 259.399 5.007 0 50 CKAA in-vitro CC1=CCCC(C)=CC[C@@H](C(C)(C)O)CCC(C)=CCC1 253668641 ZJWQYSDAWSDJRA-LJQANCHMSA-N 290.491 5.957 0 50 CKAA biogenic,in-vitro Cc1ccc(NC(=O)c2ccc(C(C)C)cc2)cc1Cl 318530 RHQPQCNOLZIUJL-UHFFFAOYSA-N 287.790 5.024 0 50 CKAA Cc1ccc(C)c(NC(=O)Oc2cccc3ccccc23)c1 398547 FTBOGYZOWMXYPZ-UHFFFAOYSA-N 291.350 5.068 0 50 CKAA CCOc1ccccc1Nc1ccnc2cc(Cl)ccc12 85400 ISXPELHAGSCOTH-UHFFFAOYSA-N 298.773 5.031 0 50 CKAA CCc1ccc(-c2cn3c(n2)sc2cc(C)ccc23)cc1 433076 PMOGHFCVOGYDLU-UHFFFAOYSA-N 292.407 5.087 0 50 CKAA CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O 3777423 VZCCETWTMQHEPK-QNEBEIHSSA-N 278.436 5.661 0 50 CKAA endogenous,world CO[C@H]1CCSC1=C1CCCCCCCCCCC1 43198847 GPDZDFMCYFBIRI-INIZCTEOSA-N 282.493 5.697 0 50 CKAA Cn1c(-c2ccccc2)cc(=S)cc1-c1ccccc1 4823177 FFQGNRYRFKVRPW-UHFFFAOYSA-N 277.392 5.089 0 50 CKAA O=C(CCC1CCCCC1)Nc1ccc2ccccc2c1 311549 OSKMZXBCJUAWJR-UHFFFAOYSA-N 281.399 5.139 0 50 CKAA Cc1ccc(Nc2nc(-c3cccs3)cs2)cc1C 2861378 HAFNHUWGNPIFNL-UHFFFAOYSA-N 286.425 5.232 0 50 CKAA C=CC(=O)Nc1ccc(Sc2ccc(C(C)C)cc2)cc1 1875367365 OWUFNCYJXTYEEW-UHFFFAOYSA-N 297.423 5.086 0 50 CKAA Cc1ccc(Nc2nc3cc(C)ccc3cc2C)c(C)c1 227797 DNANJWCNUKBEOG-UHFFFAOYSA-N 276.383 5.212 0 50 CKAA Cc1cc(C)c(C)c(-c2c(C)c(C)cc(C)c2C)c1C 3123625 UYPFXMMSUVAGMM-UHFFFAOYSA-N 266.428 5.821 0 50 CKAA ClC(Cl)=C1C(Cl)=C(Cl)C1=C(Cl)Cl 2173318 CRBWLZHAYSNDPR-UHFFFAOYSA-N 284.784 5.068 0 50 CKAA CCCC[C@H](CC)CC[C@@H](C)c1ccc2cccnc2c1O 5139094 YWACCMLWVBYNHR-CVEARBPZSA-N 299.458 6.041 0 50 CKAA C[C@@]12CCCCC1=CC[C@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 253596511 SBNLPRGISFUZQE-FVVUREQNSA-N 258.449 5.729 0 50 CKAA CCCCN(C(=O)Nc1ccc(C)cc1C)c1ccccc1 2170916 HLZLITWZHBNMKW-UHFFFAOYSA-N 296.414 5.142 0 50 CKAA O=C1[C@H](C2CCCCC2)CCC[C@H]1C1CCCCC1 1764645 BQTZXRJQXMPUHY-IRXDYDNUSA-N 262.437 5.132 0 50 CKAA in-vitro CC[C@H](C)CCCCCCCCCCCCC(=O)O 4556937 FXUKWLSZZHVEJD-INIZCTEOSA-N 270.457 5.798 0 50 CKAA endogenous,in-man CC(C)(C)c1cc2cccc(Nc3ccccc3F)c2[nH]1 6658182 XZZOENWPEGKBNN-UHFFFAOYSA-N 282.362 5.348 0 50 CKAA Cc1nc2cc(Oc3ccc(Cl)cc3)ccc2s1 1800413116 BCSQVOKEMYZZAH-UHFFFAOYSA-N 275.760 5.050 0 50 CKAA c1ccc(-c2ccc3cccc(-c4ccccc4)c3c2)cc1 71785357 GQHLUGQTYDTQDG-UHFFFAOYSA-N 280.370 6.174 0 50 CKAA CC(C)c1cccc(C(C)C)c1NC1CCCCC1 206149255 YDWZEQMCJKBGTO-UHFFFAOYSA-N 259.437 5.678 0 50 CKAA c1ccc2c(-c3cccc4ccccc34)cccc2c1 1706824 ZDZHCHYQNPQSGG-UHFFFAOYSA-N 254.332 5.660 0 50 CKAA biogenic,in-vitro CC(C)=CCC/C(C)=C/CC(C)(C)[C@H]1OCC[C@H](C)O1 4026340 XXNGHILYVVLANY-DAPLNWGVSA-N 280.452 5.247 0 50 CKAA biogenic CC(C)(C)Sc1cc(Cl)cc(SC(C)(C)C)c1 44069126 QVEUHOXOWGXTJG-UHFFFAOYSA-N 288.909 6.121 0 50 CKAA C1C[C@H]2CC[C@@H]3C/C(=C4\C[C@@H]5CC[C@@H]6CC[C@@H]4[C@@H]56)[C@@H]1[C@H]23 253588378 AOWHLZZVICSVMV-ZBDLNENJSA-N 268.444 5.195 0 50 CKAA Cc1ccccc1OCCCCCCSC(C)C 2848867 UQTLEPPPYVOIAY-UHFFFAOYSA-N 266.450 5.076 0 50 CKAA CCCC[C@H](c1ccncc1)[C@@H](CCCC)c1ccncc1 263620184 QVSDFKJROOEBCK-BGYRXZFFSA-N 296.458 5.724 0 50 CKAA Cc1ccc(-c2cccc(-c3ccc(C)cc3)n2)cc1 1038872 BLRYHCTZTSRBNB-UHFFFAOYSA-N 259.352 5.032 0 50 CKAA FC(F)(F)c1cccc(-c2cc3c(Cl)nccc3o2)c1 2531968 OAMRQGDGMHGAGF-UHFFFAOYSA-N 297.663 5.167 0 50 CKAA C[Si](C)(C)CCSCc1cc(Cl)ccc1Cl 725246340 UUEUVJFONTUBCC-UHFFFAOYSA-N 293.335 5.565 0 50 CKAA CC(=O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 2169906 WHWDWIHXSPCOKZ-SJORKVTESA-N 268.485 6.015 0 50 CKAA biogenic,in-vitro CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)C(=O)O 5758964 PAHGJZDQXIOYTH-OKZBNKHCSA-N 298.511 6.146 0 50 CKAA endogenous,in-man C[C@H]1CC(C)(C)N(C(=O)Nc2ccccc2)c2ccccc21 261046 FSUCRYXMGBPCBN-AWEZNQCLSA-N 294.398 5.011 0 50 CKAA CCC1(CC)O[C@H](C2CCCCC2)Nc2ccccc21 2191676 BPHZJOCKIJAVOM-QGZVFWFLSA-N 273.420 5.050 0 50 CKAA C1=C[C@H](c2ccccc2)C(c2ccccc2)=C1c1ccccc1 71787250 MJGQZNLPMIMBMY-OAQYLSRUSA-N 294.397 5.951 0 50 CKAA C1=C[C@@H]2C3=C([C@@H]1C21CCCC1)[C@@H]1C=C[C@@H]3C12CCCC2 101081583 KKYUWKIYHWRRAL-RUPPMWDTSA-N 264.412 5.035 0 50 CKAA O=C1CCCCCCCCCC[C@H]1Sc1ccccc1 1767863 XXVUAQSDXPMMDV-GOSISDBHSA-N 290.472 5.631 0 50 CKAA c1cn2c3c(n1)CCCc3c1cc(C3CCCCC3)ccc12 1231758 UZKYKWKKBBAXMD-UHFFFAOYSA-N 290.410 5.024 0 50 CKAA biogenic CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)O)CC2)CC1 242688515 VRPANQODGRNWRV-GARHLSDISA-N 280.452 5.264 0 50 CKAA in-vitro Cc1cccc(SC(=O)Nc2c(C)cccc2Cl)c1 400370 KURRQLZFKDNBGQ-UHFFFAOYSA-N 291.803 5.281 0 50 CKAA Cc1ccc(OCCCCCCSC(C)C)c(C)c1 2875157 YYVGMOLDQWHGNN-UHFFFAOYSA-N 280.477 5.384 0 50 CKAA C=C(c1ccccc1)n1c2ccccc2c2ccccc21 5282994 ISAQHQSELLDIQK-UHFFFAOYSA-N 269.347 5.314 0 50 CKAA CC(C)(C)c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1 5187364 ANLXUFMFSLQLSR-UHFFFAOYSA-N 284.443 5.158 0 50 CKAA C1=CC[C@]23CSC[C@@]2(C1)CCc1ccc2ccccc2c13 39278685 WPSULXBJQBVTMR-WOJBJXKFSA-N 292.447 5.107 0 50 CKAA Clc1cc(Cl)c(-c2ccccc2)cc1Cl 2018638 VGVIKVCCUATMNG-UHFFFAOYSA-N 257.547 5.314 0 50 CKAA biogenic,in-vitro CCCCCCC1CCC(c2ccc(N)cc2)CC1 2573038 OHTJIQZQOGNDQO-UHFFFAOYSA-N 259.437 5.513 0 50 CKAA Cc1ccc(C)c(-c2ccccc2)c1-c1ccccc1 71786868 DWRQIROFOIDAOI-UHFFFAOYSA-N 258.364 5.637 0 50 CKAA Nc1ccccc1Oc1cccc(-c2ccc(F)cc2F)c1 1875316873 KBCIUMVYHGFOGO-UHFFFAOYSA-N 297.304 5.006 0 50 CKAA O=C(Nc1ccc(Cl)cc1)Oc1ccc2ccccc2c1 99895 XUMVCNGDXOEQTM-UHFFFAOYSA-N 297.741 5.104 0 50 CKAA CCCC[C@@H](CC)CN(C)C[C@H](CC)CCCC 32192544 VPCAZZICACQNKZ-IAGOWNOFSA-N 255.490 5.351 0 50 CKAA CC(C)c1cccc(Nc2cc(-c3ccccc3)no2)c1 2356138124 HVWWKLZTYORXHO-UHFFFAOYSA-N 278.355 5.209 0 50 CKAA Clc1ccc(-c2nc3cc4ccccc4cc3o2)cc1 188899 CQHRZUIXGPRPQR-UHFFFAOYSA-N 279.726 5.301 0 50 CKAA CC(=O)c1ccc2c(c1)c1ccccc1n2Cc1ccccc1 2841477 VGSCNZBYIBZKLV-UHFFFAOYSA-N 299.373 5.045 0 50 CKAA CCCCCCN(CCCCCC)CCCCCC 4521886 DIAIBWNEUYXDNL-UHFFFAOYSA-N 269.517 6.029 0 50 CKAA CCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(C)cc3)CC2)CC1 245189317 SDESCXGEQILYTQ-XHPGVBHPSA-N 298.514 6.875 0 50 CKAA Cc1cccc(NC(=O)Nc2cccc3ccccc23)c1C 399419 XYQOVVXYWMFMHY-UHFFFAOYSA-N 290.366 5.101 0 50 CKAA CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)CC 27645203 CUXSRPVLINXMLY-AFSLFLIVSA-N 288.475 6.331 0 50 CKAA in-vitro Cc1ccc2nc(-c3c[nH]c4c(C)c(F)ccc34)ccc2c1 1875390144 MVUAUZGNJKFKNI-UHFFFAOYSA-N 290.341 5.139 0 50 CKAA