smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C/C1=C\C=C(/C(C)C)[C@@H](O)C/C(C)=C/CC/C(C)=C/CC1 164763403 YADVRLOQIWILGX-NKZBHWJZSA-N 288.475 5.733 0 1 CKAF CC1=C/C/C=C(/C)CC/C=C(\C)CC[C@H](C(C)C)/C=C\1 169300863 DMHADBQKVWXPPM-JIZJNWKMSA-N 272.476 6.618 0 1 CKAF Cc1ccc2c3c(cc(C4CCC4)nc13)-c1ccccc1C2=O 587099468 KEVQUYZJDXPEGJ-UHFFFAOYSA-N 299.373 5.022 0 1 CKAF CCc1c(-c2ccc(Cl)s2)nc2cccc3c2c1CC3 587358278 BUHCELMQVJAQSQ-UHFFFAOYSA-N 299.826 5.278 0 1 CKAF C1CCC(NC(C2CCCCC2)C2CCCCC2)CC1 27762450 KIYIPOIRJZRIPQ-UHFFFAOYSA-N 277.496 5.438 0 1 CKAF C/C1=C\CC/C(C)=C/[C@@H](O)[C@H](C(C)C)CC/C(C)=C/CC1 43009400 HVZNIISBCURSMR-ALFIBICVSA-N 290.491 5.813 0 1 CKAF CCCCc1ccc(-c2nc(-c3ccccc3)cs2)cc1 95562502 WKUJPKKXQMSAOC-UHFFFAOYSA-N 293.435 5.820 0 1 CKAF CC[C@@H](C)CCC/C=C\CCCCCCCC(=O)O 98207749 JSOOUDKFWVPPEF-QKIRZYONSA-N 268.441 5.574 0 1 CKAF in-vitro CC[C@@H](C)c1nc(-c2ccc(SC)cc2)cs1 587924515 AZTYFFBUIYBCCA-SNVBAGLBSA-N 263.431 5.046 0 1 CKAF C=C(c1cc(C)nc2ccccc12)c1cccc2[nH]ccc12 1857596447 FRECLQUCGDYJKH-UHFFFAOYSA-N 284.362 5.086 0 1 CKAF CCCCC/C=C\CC[C@H](O)CCCCCCCC(=O)O 14494858 BNZYDQIAPCVNAT-QLBOMPFWSA-N 298.467 5.079 0 1 CKAF CC[C@@H](C)CCC/C=C/CCCCCCCC(=O)O 14592042 JSOOUDKFWVPPEF-IQIBNGDESA-N 268.441 5.574 0 1 CKAF in-vitro CC(C)(C)c1ccc(-c2cccc3c(CN)cccc23)cc1 95595161 MUGYSLPVKAQVLH-UHFFFAOYSA-N 289.422 5.263 0 1 CKAF C[C@@H]1CC[C@]2(C)C=CCC[C@@H]2[C@@]1(C)/C=C\c1ccoc1 101219718 IFZUZCSOFBZZPX-HWPZQNHISA-N 270.416 5.702 0 1 CKAF CC1=C2C[C@@]3(C)CCC(C(C)C)=C3C[C@H](O)[C@H](C)[C@@H]2CC1 143688089 GEUWYELEGQKMOE-MWHZBGGUSA-N 288.475 5.256 0 1 CKAF CCCc1ccc(C(=O)c2coc3ccc(Cl)cc23)cc1 587277770 AWHAKLKRZFLKMR-UHFFFAOYSA-N 298.769 5.270 0 1 CKAF CC1=C2C[C@H]3CC[C@@H](C4CCCCC4)[C@@]2(CC1)C3(C)C 2356549597 HQJZOEAAHKAPMG-FUHIMQAGSA-N 272.476 6.120 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@@H]3CCCCCO[C@]3(C)CC[C@H]12 2356567322 PRJQCOBGFRAHTD-UKBAYJJMSA-N 278.480 5.578 0 1 CKAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3cc(Cl)cc(F)c3[nH]2)C1 587968494 DSWYLWZTHDPUTH-NXEZZACHSA-N 294.801 5.285 0 1 CKAF CCc1c(C)ccc2c1CC[C@@H]1C(C)(C)C=CC[C@]21C 2356341926 ZXQNKMAHWBGRNM-UYAOXDASSA-N 268.444 5.364 0 1 CKAF C[C@H]1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@H]2CC[C@@H]1C3 238779724 IVZWRQBQDVHDNG-NDOCZDNFSA-N 274.492 6.055 0 1 CKAF C[C@@H]1CCCC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C1 584904863 QUCLTMSWCMCJJC-CQSZACIVSA-N 294.394 5.110 0 1 CKAF in-vitro Clc1cc(Cl)c2[nH]c(/C=C/c3ccsc3)nc2c1 587026869 ZUTFASLLGSZVJU-OWOJBTEDSA-N 295.194 5.102 0 1 CKAF CC(C)(O)[C@@H]1CCC2=C(CC[C@@H]3C(C)(C)CCC[C@@]23C)C1 2356426064 OJUDVMSXRJECBQ-MDYRTPRTSA-N 290.491 5.480 0 1 CKAF CC(C)=CCC[C@H](C)[C@H]1CCC(C)=CCCC(C)=C[C@@H]1O 2356620364 OUVXRPFTQJMCGW-ZCNNSNEGSA-N 290.491 5.813 0 1 CKAF CC1=CC[C@]2(C)C[C@@H](O)C(=C(C)C)[C@@H]2CCC(C)=CCC1 2356684530 SUZJDBFYIMMCPP-NLWGTHIKSA-N 288.475 5.567 0 1 CKAF CC=Cc1ccc2c(c1)[C@H](C)[C@H](c1ccc(C)c(OC)c1)O2 2356717113 HGNPGFDIBNXRSE-VBKZILBWSA-N 294.394 5.274 0 1 CKAF C[C@@H](CCN1CCCCC1)c1ccc(-c2ccccc2)cc1 73163927 BJQAKTZCQPXMQT-SFHVURJKSA-N 293.454 5.333 0 1 CKAF CSc1ccc(/C=C/c2ccccc2Cl)cc1 84706338 SJHQDZJOSGZGGT-RMKNXTFCSA-N 260.789 5.232 0 1 CKAF CCc1c(C)ccc2c1CC[C@@H]1C(C)(C)CCC[C@]21C 85907607 JAXBFJVZLAUHTD-UYAOXDASSA-N 270.460 5.588 0 1 CKAF biogenic,in-vitro CCCC(=CCC/C=C\CCCCOC(C)=O)CCC 111393868 CZXDHMZKNAOPHQ-SREVYHEPSA-N 280.452 5.583 0 1 CKAF CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1cccc(C)c1 199466799 MNKZWCLRUGLWCI-NKFKFSAASA-N 296.498 6.957 0 1 CKAF Cc1c(-c2c(F)cccc2F)[nH]c2cc(Cl)c(F)cc12 587629655 VSMZJKHTUCKIID-UHFFFAOYSA-N 295.691 5.214 0 1 CKAF CCCC=CC=CC=CC=CCCCCCCC(=O)O 2356688569 FCQPVKRMQXBSAO-UHFFFAOYSA-N 276.420 5.437 0 1 CKAF c1ccc2sc(C3(N4CCCCC4)CCCC3)cc2c1 1657640 HRXGAAUWZJYSFH-UHFFFAOYSA-N 285.456 5.157 0 1 CKAF CC(=O)C[C@@H](C)CCCCCCCCc1ccccc1 49046460 DWMAFMLDJMKIHB-KRWDZBQOSA-N 274.448 5.575 0 1 CKAF CC(C)=CCC/C(C)=C\CC/C(C)=C\Cc1cc[nH]c1 66104802 UFHRNXHZZHHDOX-YYIZJUOFSA-N 271.448 5.976 0 1 CKAF CC(C)c1cc2c(cc1O)[C@@]1(C)CC=CC(C)(C)[C@@H]1CC2 238737517 KNFQFMAXIWUYSL-AZUAARDMSA-N 284.443 5.322 0 1 CKAF CC(C)(C)c1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1 587070915 YERQVBUIZUGMAD-UHFFFAOYSA-N 284.790 5.181 0 1 CKAF c1cc2c3c(c4c(nc3c1)-c1c(sc3ccccc13)C4)CC2 587358137 BEGRLVSFMMXKMO-UHFFFAOYSA-N 299.398 5.119 0 1 CKAF Cc1ccc(C)n1CCCc1ccc(Cl)c(Cl)c1 587942992 GUHIVHKYVFEIFQ-UHFFFAOYSA-N 282.214 5.045 0 1 CKAF CC/C(=C\c1nc2ccc(F)c(C)c2[nH]1)c1ccc(C)cc1 587968972 XIOCODOVPIMHNN-SDNWHVSQSA-N 294.373 5.269 0 1 CKAF COc1cc2c(cc1C(C)C)C=C[C@H]1C(C)(C)CCC[C@]21C 13302914 NCPDWQQTBMASKJ-PZJWPPBQSA-N 298.470 5.929 0 1 CKAF C[C@H]1CC[C@@H]2[C@@](C)(CC[C@@H]3C(C)(C)CCC[C@@]32C)C1 238758555 AUURGXHGUYRONO-CFRSGVNKSA-N 262.481 6.055 0 1 CKAF CC(C)(C)Nc1oc(-c2ccccc2)nc1-c1ccccc1 8860587 KPUXMAGHWCHWJO-UHFFFAOYSA-N 292.382 5.219 0 1 CKAF C/C1=C\CC2=CC[C@@H](C)[C@](C)(CC/C(C)=C/CC1)[C@H]2C 238746639 BDKFAJAKPXTVOO-LXYUVJPHSA-N 272.476 6.452 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]3CC[C@H]4C[C@]3(CC[C@H]12)C[C@@]4(C)O 238748118 FZSRMADKTOBCNT-ZEEKQVTDSA-N 290.491 5.170 0 1 CKAF Cc1[nH]c2cc(Cl)c(F)cc2c1-c1ccc(Cl)cc1 587628089 HMHZUZNPXWTCHN-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF Cc1cc2nc(C(C)(C)c3ccccc3C)[nH]c2cc1Cl 587955706 UKNXBLUZQMDKBZ-UHFFFAOYSA-N 298.817 5.159 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2cc(C)c(F)cc2[nH]1 587969263 XINHARWBLNOPJN-WQLSENKSSA-N 272.367 5.160 0 1 CKAF C[C@@H](N=O)c1ccc(-c2cccc(Br)c2)s1 958035130 KOQYCYFKPZNYGW-MRVPVSSYSA-N 296.189 5.005 0 1 CKAF CC=C(C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 2356557046 XZJQZWIDAHFTHV-WOJBJXKFSA-N 280.540 7.392 0 1 CKAF [C-]#[N+]c1ccccc1/C=C/c1ccccc1C(F)(F)F 473113338 IUKZBVNYSOBSRI-ZHACJKMWSA-N 273.257 5.427 0 1 CKAF Cc1cc(Cl)cc2c(-c3ccccc3F)c(C3CC3)[nH]c12 587624122 DJHUGNGQZQVEGJ-UHFFFAOYSA-N 299.776 5.813 0 1 CKAF CC/C=C\C/C=C/C/C=C/C/C=C/CCCCC(=O)O 238763266 JIWBIWFOSCKQMA-PHWBACBVSA-N 276.420 5.437 0 1 CKAF C[C@@H]1CCC[C@H]([C@H]2NCCc3c(Cl)cc(Cl)cc32)C1 963108110 KSHVONQYSSDJIL-OHUAYANFSA-N 298.257 5.007 0 1 CKAF CC1=CCCC(C)=CC[C@@]2(C)CC[C@@H](C(C)(C)O)C2=CC1 2356384562 LIDNYEAQLIMSSU-XLIONFOSSA-N 288.475 5.567 0 1 CKAF CC(C)=CCC[C@H](C)C/C=C/C(C)=C/C(=O)OC(C)C 29309705 PXQZZXXYQJDJPE-GKTFYVHISA-N 278.436 5.213 0 1 CKAF Cc1[nH]c2ccccc2c1/C=C/c1ccc2ccccc2n1 72141852 XLGCYHNAUCADFS-OUKQBFOZSA-N 284.362 5.195 0 1 CKAF C=CC1=CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C 72175641 JTTJUTOHDNXAIN-RSPOEFSDSA-N 274.492 6.388 0 1 CKAF CC(C)(C)c1cccc2[nH]c(-c3ccc(Cl)cc3)nc12 587070304 RVXFTXQCPUVVIT-UHFFFAOYSA-N 284.790 5.181 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3cn(CC)nc3C)c(C)c2c1 587642099 JHJRZJSKLNAWQV-GFCCVEGCSA-N 295.430 5.182 0 1 CKAF CC(C)CCCC=CCCCCCCCC(=O)O 2356477511 YRYADTKRRRPFOA-UHFFFAOYSA-N 254.414 5.184 0 1 CKAF Cc1ccccc1-c1cc(-c2ccccc2)c2ccccc2n1 7847056 DGRCPTRBWPEWBF-UHFFFAOYSA-N 295.385 5.877 0 1 CKAF CC1(C)C(/C=C/c2c[nH]c3ccccc23)=Nc2ccccc21 96934724 NANCKMMIDNQYPA-VAWYXSNFSA-N 286.378 5.245 0 1 CKAF CCC[C@@H](c1nc2cc(Cl)cc(Cl)c2[nH]1)C(C)C 587954889 HGOQXYHGUWZYJR-SNVBAGLBSA-N 285.218 5.409 0 1 CKAF C[C@@H]1C[C@@]23CC[C@@H]4[C@](C)(CO)CCC[C@]4(C)[C@@H]2CC[C@H]1C3 2356541764 YNHXWZNOUUQLCY-JUSAMEGKSA-N 290.491 5.028 0 1 CKAF CC(C)[C@H](C)S1=CNc2c([C@H](C)C(C)C)cccc21 96922726 DPWCMDPWRVBWAY-YCENCERGSA-N 277.477 5.304 0 1 CKAF CCCC[C@H](C)CCCCCCCCCCCO 144204565 RULGCHAXCANRBL-KRWDZBQOSA-N 256.474 5.706 0 1 CKAF C/C=C/CC/C=C\C/C=C\CCCCCCCC(=O)O 201839830 KQQKGWQCNNTQJW-JPDSRDIPSA-N 278.436 5.661 0 1 CKAF Cc1[nH]c2cc(Cl)c(F)cc2c1-c1ccccc1F 587628921 BWFVQWNPYCBVIQ-UHFFFAOYSA-N 277.701 5.075 0 1 CKAF C/C(=C/c1nc2cc(Cl)cc(F)c2[nH]1)C1CCCCC1 587967130 HNHLADIFOKZZOU-YFHOEESVSA-N 292.785 5.339 0 1 CKAF Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1C 1772593597 UXFFSHAJQFKQOT-UHFFFAOYSA-N 282.774 5.249 0 1 CKAF CC[C@@H](C)CCCCCCCCC[C@@H](C)C(=O)OC 2356716735 WKXTUYWETYBSEX-HZPDHXFCSA-N 270.457 5.353 0 1 CKAF CCC(=O)[C@H](C)[C@H](O)C(C)=C[C@H](C)C[C@@H](C)C[C@H](C)CC 2356830068 JDUUHERPMQGVSX-IHRRBPCASA-N 296.495 5.007 0 1 CKAF CC(C)CC[C@@H](c1ccc(Cl)cc1)[C@H]1CCCCN1 35090416 XANSRGJYZPYJFY-DLBZAZTESA-N 279.855 5.002 0 1 CKAF in-vitro Cn1ccc2c(-c3ccc(F)cc3)cc3c(c21)[C@@H]1CC[C@H]3C1 72138594 QFXAQZWMWLGSSL-UONOGXRCSA-N 291.369 5.349 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2ccc(C(C)(C)C)cc2[nH]1 587966341 CJITWCFTDCLAEW-QINSGFPZSA-N 296.458 6.010 0 1 CKAF CCCN(CCC)CCC[C@@H]1CCCc2ccccc21 13759847 WGRKVMMPNOGBBT-SFHVURJKSA-N 273.464 5.009 0 1 CKAF C[C@H]1CC(Cl)=C([Si](C)(C)C)[C@@H](C2CCCCC2)O1 195263457 KPECVRWHBBOWQA-SMDDNHRTSA-N 286.919 5.114 0 1 CKAF CCCCC/C=C\C/C=C\CCCCCCC(=O)OCC 238781515 ZRSMBKIADHSVPV-MURFETPASA-N 294.479 5.973 0 1 CKAF FC(F)(F)c1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587210197 JIMJGOPUEQOPKL-UHFFFAOYSA-N 299.295 5.019 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@H]1C[C@H](O)[C@]3(C)CC[C@@]12C3 1629874 REGKTWSAENSCPF-YDMLNEHTSA-N 290.491 5.170 0 1 CKAF [CH]1[CH][C](CC[C]2[CH][CH][C]3CCCC[C]32)[C]2CCCC[C]12 100032766 KCWJOFRCKKGBCA-UHFFFAOYSA-N 264.412 5.206 0 1 CKAF CC[C@H](C)CCCCCCC/C=C\CCC(=O)O 169621958 MUVLQWOCERFLPN-WWRUEGTHSA-N 254.414 5.184 0 1 CKAF CC(C)=C[C@@H]1C=C(C)[C@@H]2CC[C@H](C)[C@@H]3CC=C(C)[C@H]1[C@@H]32 2356630921 KFTGEVGFJUPPJS-BPHBYIQQSA-N 270.460 5.773 0 1 CKAF CCCC/C=C\CCCCCCCC(=O)OC(C)C 14722569 HBDHXDBPCVDGQN-FPLPWBNLSA-N 268.441 5.415 0 1 CKAF C[C@@H](CCc1ccc2sc3ccccc3c2c1)CC(=O)O 169321024 DLFAAEWKWPAVLO-LBPRGKRZSA-N 298.407 5.098 0 1 CKAF CC1(C)CC[C@@H]2c3cc(O)ccc3C[C@]3(C)CCC[C@@H]1[C@H]23 1857570945 DXHLBYIAOIGVTA-LBKNJMOBSA-N 284.443 5.275 0 1 CKAF CC1=C[C@H](O)CC(C)=CCC2=CC[C@H](C(C)C)[C@@]2(C)CC1 2356312816 MBNPQTSGPKULRQ-AQNXPRMDSA-N 288.475 5.423 0 1 CKAF CCCCCC=C[C@H](O)CCCCCCCCCC(=O)O 2356494007 ONAMALXVRDKFRJ-KRWDZBQOSA-N 298.467 5.079 0 1 CKAF CC(C)=CCCC=C(C)CC[C@@H]1C(C)(C)[C@H]2CC[C@@]1(C)O2 2356524669 AQSIUPQOWSEZOG-QWFCFKBJSA-N 290.491 6.053 0 1 CKAF CC1=CC[C@@]2(C)CC=C(C(C)C)[C@H]2CCC(C)=CCC1 2356603185 AVWWVFYVLUWTBQ-UXHICEINSA-N 272.476 6.452 0 1 CKAF Cc1c[nH]c2cccc(-c3ccc(Cl)cc3Cl)c12 96018602 DZJHKXRUSDWFNK-UHFFFAOYSA-N 276.166 5.450 0 3 CKAF CCCCC/C=C/[C@H](O)CCCCCCCCCC(=O)O 90427681 ONAMALXVRDKFRJ-WKOYGUFESA-N 298.467 5.079 0 1 CKAF Clc1cccc(/C=C/c2nc3ccccc3[nH]2)c1Cl 587053788 IMXASQDXKMXLAM-CMDGGOBGSA-N 289.165 5.040 0 1 CKAF CCCCCCC(=O)CC=CCCCCCCCC(=O)O 2356538795 QHEOVCWNVASAFS-UHFFFAOYSA-N 296.451 5.288 0 1 CKAF CCCCCC[C@H]1C[C@H]1CCCCCCCCC(=O)O 2356786997 BEAORINTEHOUNG-DLBZAZTESA-N 282.468 5.798 0 1 CKAF C/C=C(C)/C=C\[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 33832953 FUOYNUQYIXMTMU-CXAPIYJPSA-N 290.491 5.502 0 1 CKAF biogenic,in-vitro CCCCOC(=O)N1c2ccccc2Sc2ccccc21 40934158 YNOVMVUUQJTZIS-UHFFFAOYSA-N 299.395 5.226 0 1 CKAF in-vivo CCC[C@H](c1nc2cc(Cl)c(F)c(F)c2[nH]1)C(C)C 587954895 HJSIWJZUDNLLRE-QMMMGPOBSA-N 286.753 5.034 0 1 CKAF C/C(=C\c1nc2ccc(Cl)cc2[nH]1)C1CCCCC1 587967486 KKMYQXPNDQGNOR-PKNBQFBNSA-N 274.795 5.200 0 1 CKAF CCC=CCC=CCCC=CCCC=CCCC(=O)O 2356440836 SIVLURJESSFFDP-UHFFFAOYSA-N 276.420 5.437 0 1 CKAF Cc1c(-c2cccc(Cl)c2)[nH]c2ccc(F)c(Cl)c12 587629173 XRLJDZZLXYMZFW-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF C[C@@H]1C[C@]23CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2C[C@H]1CC3 64624165 UCOPQLQDVYQSTF-UQZPWQSVSA-N 274.492 6.055 0 1 CKAF in-vitro [C-]#[N+]c1ccccc1/C=C(\CCCC)c1ccccc1 473114967 PUVDYMLCLJRCDW-BMRADRMJSA-N 261.368 5.968 0 1 CKAF CCCCC1CCC(CCC[C@H](C)CCC(=O)O)CC1 2022831 XKXZABVYTZBMKA-GTPINHCMSA-N 282.468 5.654 0 1 CKAF CC[C@@H]([C@H](C)c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1 17162781 DUTFBSAKKUNBAL-UAOJZALGSA-N 298.426 5.421 0 1 CKAF C[C@@]12C=Cc3occc3[C@@H]1CC[C@]13CC[C@@H](CC[C@H]12)C3 101179625 CTIKNJCRNJKWCM-VXKGYBDPSA-N 268.400 5.387 0 1 CKAF CC/C=C\CCCCCCCCC/C=C\CCC(=O)O 103227491 WWPXCBAFVACWID-GEUUWGDVSA-N 280.452 5.885 0 1 CKAF C/C=C\C/C=C\CC/C=C\CCCCCCC(=O)O 238785550 UTYIFRLOYFDRJY-DNCVSKIPSA-N 264.409 5.270 0 1 CKAF COC(=O)C=C(C)CC[C@@H]1CCC[C@@H]2[C@H](C)CCC[C@]12C 2356625792 ZSKBFNZUYWDEOK-SFNKJDCFSA-N 292.463 5.129 0 1 CKAF C[C@H]1COc2cc3c(cc21)CC[C@@H]1C(C)(C)CCC[C@]31C 15152667 IASBHNAGACAMEV-CYFNAFFESA-N 284.443 5.213 0 1 CKAF C=C[C@H]1CC(=O)[C@@H]2CC[C@H]([C@H](C)CCCC(C)C)[C@@]2(C)C1 39155677 POWZWUASWXGKFV-IHEQNBGGSA-N 290.491 5.646 0 1 CKAF CC(C)=CCC[C@@H](C)c1cnc2cccc3c2c1CC3 587214749 YDSWMBIUHRUYPX-CQSZACIVSA-N 265.400 5.183 0 1 CKAF CCC(=O)c1c(C(F)(F)F)[nH]c2ccc([C@@H](C)CC)cc12 587642525 UBPQKRMNWKZWRU-VIFPVBQESA-N 297.320 5.293 0 1 CKAF CC1=CC[C@@H]2[C@H](C1)[C@@H]1CC[C@H](C(C)C)[C@]1(C)CC[C@@]2(C)O 2356527789 NGOAARVMNRCZEX-BOQPXBONSA-N 290.491 5.192 0 1 CKAF CC(C)=CCCC(C)=C1C=C2[C@H](C)CCC[C@@]2(C)CC1 2356682445 MACUVGBXPCFOPD-XLIONFOSSA-N 272.476 6.596 0 1 CKAF CC(C)c1cc2c(cc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c1c(-c2ccc(F)cc2)[nH]c2ccc([C@@H](C)CC)cc12 587640397 CTGUVDBDDNRCDM-ZDUSSCGKSA-N 295.401 6.050 0 1 CKAF C=CC=Cc1cc(C)ccc1C(C)=CC=CC=CCC(=O)O 2356713873 UZABAGXNNGEDIF-UHFFFAOYSA-N 294.394 5.185 0 1 CKAF CC1=CCC[C@](C)(O)C=CC(C)(C)CCCC(C)=CCC1 2356871639 YCVGREZCLQMMHB-FQEVSTJZSA-N 290.491 5.957 0 1 CKAF O=C(c1coc2ccc(Cl)cc12)C1CCCCCC1 587278659 QKAQVKBCAOQQOL-UHFFFAOYSA-N 276.763 5.239 0 1 CKAF CC1=CCC=C(C)C[C@H](O)C=C(C)CC[C@H](C(C)C)C=C1 2356497650 UISPGBUXWMMCCP-UXHICEINSA-N 288.475 5.589 0 1 CKAF CC=Cc1ccc2oc(-c3ccc(OC)cc3)c(C)c2c1 2356515684 WGNUABUESDBLCY-UHFFFAOYSA-N 278.351 5.450 0 1 CKAF CC(C)C1=CC2=CC[C@@H]3[C@@](C)(CO)CCC[C@@]3(C)[C@@H]2CC1 1532408 GQRUHVMVWNKUFW-WTGUMLROSA-N 288.475 5.114 0 1 CKAF endogenous,in-man C/C1=C\C[C@@H](O)/C(C)=C/CC2=CC[C@@H](C(C)C)[C@]2(C)CC1 5639636 XMRZBYLPBMUDBV-YCIQEZSWSA-N 288.475 5.423 0 1 CKAF CC1(C)CCCN(CCC[C@@H]2CCCc3cscc32)C1 27424038 ILJUNDIRIDFMAN-HNNXBMFYSA-N 291.504 5.070 0 1 CKAF C[C@@]12C=Cc3occc3[C@@H]1CC[C@]13CC[C@H](CC[C@@H]12)C3 29207501 CTIKNJCRNJKWCM-PKEBMLEUSA-N 268.400 5.387 0 1 CKAF CCC[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1 35090488 USGRALLMTYXJMV-IUODEOHRSA-N 286.246 5.019 0 1 CKAF in-vivo C[C@@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 36289357 SPQYFKZBWJXPTC-BFPGUUEISA-N 286.459 5.154 0 1 CKAF C=Cc1ccc(-c2nc3c(Cl)cc(Cl)cc3[nH]2)cc1 586881513 NBFJRRIWILIYCE-UHFFFAOYSA-N 289.165 5.180 0 1 CKAF CCC=CCC(=O)CCC=CCCCCCCCC(=O)O 2356849262 PUMIBSUJPRFRQZ-UHFFFAOYSA-N 294.435 5.064 0 1 CKAF Fc1cccc(O[C@H](c2ccccc2)C2CCCC2)c1 13531053 OZZAAIZMMJPJOM-GOSISDBHSA-N 270.347 5.136 0 1 CKAF CCC[C@@]1(C)CSc2ccccc2[C@H](c2ccccc2)N1 45321731 BYOZHXDZPXDENF-OALUTQOASA-N 297.467 5.030 0 1 CKAF CC[C@@H](C)CCCC[C@H](C)CCC[C@@H](C)CCCC(C)C 111344132 ZZEQNXPBKOFTBG-HKBOAZHASA-N 296.583 7.862 0 1 CKAF CCCCC/C=C\C/C=C\C=C/C=C/[C@@H](O)CCCCC 169358953 WBWQDCDHKBAYAF-KTEOGIMJSA-N 290.491 6.123 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C(F)F)c(-c3ccccc3)c2c1 587639903 ALBBEFSNZLOAJM-GFCCVEGCSA-N 299.364 6.286 0 1 CKAF CC(/C=C/C=C(/C=C/c1ccccc1)C(C)(C)C)=C\CN 1857563243 OSCSJXHMRWETEY-UEEQSSBOSA-N 281.443 5.134 0 1 CKAF CC(C)=CC[C@H](O)[C@@]1(C)[C@H]2CCC(C)=CCCC(C)=C[C@@H]21 2356451326 BQXFJOXZVQPGRI-MUGJNUQGSA-N 288.475 5.423 0 1 CKAF O=C(Nc1ccccc1-c1ccccc1)OC1CCCCC1 70463147 ZOLOYYLHYWMGJG-UHFFFAOYSA-N 295.382 5.235 0 1 CKAF CC(C)C[C@H]1CCC[C@H]([C@@H](C)c2ccc(C=O)cc2)C1 85547977 UXTQTJHZZTYWIW-WDYCEAGBSA-N 272.432 5.455 0 1 CKAF biogenic,in-vitro CC(C)=C1[C@@H](O)C[C@@]2(C)C/C=C(\C)CC/C=C(/C)CC[C@H]12 169369542 SUZJDBFYIMMCPP-PBPZRQLPSA-N 288.475 5.567 0 1 CKAF CC[C@H](C)CCCC/C=C/CCCCCCC(=O)OC 5924660 KXKSZSXMFYJWFU-UABRLCRWSA-N 282.468 5.663 0 1 CKAF CC1=CC(C)(C)Nc2ccc3c(c21)[C@H](C)Oc1ccccc1-3 27078625 XINDXFULSUFSOD-ZDUSSCGKSA-N 291.394 5.414 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H](O)[C@]3(C)CC[C@]12C3 101652562 REGKTWSAENSCPF-WZLKLWACSA-N 290.491 5.170 0 1 CKAF Cc1ccc(-c2cc3c(N=O)c4ccccc4c-3[nH]n2)cc1 101759755 ULQGVDHSFIPSMG-UHFFFAOYSA-N 287.322 5.041 0 1 CKAF CC(C)Cc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587214326 RWMZQBLMMNSGDD-UHFFFAOYSA-N 287.406 5.199 0 1 CKAF c1ccc(-c2ccc(-c3cc4c5c(cccc5n3)CC4)o2)cc1 587216236 WWCGQYGBQBQLFF-UHFFFAOYSA-N 297.357 5.260 0 1 CKAF CCCCC[C@@H](C)CCCCCCCCCCCO 2356467846 HBSZJLFGGQKYGH-GOSISDBHSA-N 270.501 6.096 0 1 CKAF CC1=C2CC[C@H](C)[C@@H]2C[C@]2(C)CC[C@H](C(C)C)[C@@H]2C[C@@H]1O 2356799708 UTKYTZOMCJFOEM-JXCDLVPQSA-N 290.491 5.192 0 1 CKAF C[C@@H]1CCC2=C3C[C@]4(C)CCC(C)(C)[C@@H]4[C@@H]3CC[C@]21C 2356854272 RNFNEBCHHXUETQ-CJUDFOOJSA-N 272.476 5.975 0 1 CKAF S=C(Nc1ccc(Cl)cc1)SC1CCCCC1 6512112 AABYDMFWAYJUCV-UHFFFAOYSA-N 285.865 5.103 0 1 CKAF CC(C)CC[C@H](C)CCC[C@@H](C)CCCCCO 14822809 SRDMWNSAYUVWEY-DLBZAZTESA-N 256.474 5.418 0 1 CKAF CCC(C)(C)c1ccc(-c2nc3c(C)cc(C)cc3[nH]2)cc1 586880913 ILQIFUFRONIYOU-UHFFFAOYSA-N 292.426 5.534 0 1 CKAF Fc1ccc(-c2ccsc2-c2nc3ccccc3[nH]2)cc1 587165428 VEUJTQABJJFMSV-UHFFFAOYSA-N 294.354 5.098 0 1 CKAF CC1=CCC[C@H](C)CC(=O)[C@]2(C)CCC(=C(C)C)[C@@H]2CC1 2356659989 AMAPASJFIMKPND-XKGZKEIXSA-N 288.475 5.855 0 1 CKAF CC/C(C)=C\C/C=C(\C)CC/C=C(\C)CCC=C(C)C 169622532 RGNFIWYAZYIMOT-VYEYOJHFSA-N 274.492 7.152 0 1 CKAF Fc1ccc(-c2ccc3c(-c4cccnc4)cccc3c2)cc1 28979100 JYCXADIGFWUVHR-UHFFFAOYSA-N 299.348 5.708 0 1 CKAF Fc1cccc(Cl)c1-c1nc2cc3ccccc3cc2[nH]1 29135805 FMSZGUDMZNJEFP-UHFFFAOYSA-N 296.732 5.176 0 1 CKAF CC1(C)[C@@H]2CC[C@]1(C)CN(CCC1CCCCCCC1)C2 101251311 QQAPZKSRSAJMRP-UYAOXDASSA-N 291.523 5.495 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C)c(-c3cccnc3)c2c1 587644253 ROSJHYMOCGZMOI-GFCCVEGCSA-N 264.372 5.052 0 1 CKAF C/C(=C\c1nc2cccc(C(C)(C)C)c2[nH]1)C1CCCCC1 587967793 MPBOCLJYCXQWRK-BUHFOSPRSA-N 296.458 5.844 0 1 CKAF CC(C)=CCC/C(C)=C/CC[C@@H](C)OC(=O)OCC(C)C 27744391 XOPJKGHDFAMGJE-ABPVARSCSA-N 296.451 5.657 0 1 CKAF Cn1c2c(c3cc(Cl)ccc31)CSc1ccccc1-2 34801463 AUNBGSYPDSLFCQ-UHFFFAOYSA-N 285.799 5.104 0 1 CKAF CC1=C2CC[C@H](C)[C@]23C[C@@]2(C)CCC(C)(C)[C@H]2[C@@H]3CC1 59154543 WFXPJSKWJXCYJM-TWRRNRRFSA-N 272.476 5.975 0 1 CKAF C/C1=C/CC/C(C)=C/C[C@]2(C)CC=C(C(C)(C)O)[C@H]2CC1 169368482 FSJNSCXEWKRPRT-MISNRQSXSA-N 288.475 5.567 0 1 CKAF CC[C@@H](C)[C@H]1CCCCCCCCCCCC(=O)O1 169622444 LCSBQXXSNDOFFD-HZPDHXFCSA-N 268.441 5.249 0 1 CKAF CCc1ccc(-c2nc3c(C)c(Cl)ccc3[nH]2)cc1CC 586878971 ISKWDDNAHLPKJU-UHFFFAOYSA-N 298.817 5.317 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3ccnc(Cl)c3)c(C)c2c1 587640640 HMIOLKYKZYYMND-LLVKDONJSA-N 298.817 5.705 0 1 CKAF Cc1ccccc1NCc1cc2cccc(C)c2nc1Cl 66077534 CBOSMDBYXYCFNI-UHFFFAOYSA-N 296.801 5.117 0 1 CKAF CCCC[C@H](N=O)c1ccc(-n2cnc3ccccc32)s1 169701623 QKODGOVAUSREAC-ZDUSSCGKSA-N 299.399 5.085 0 1 CKAF CC(=CCCc1ccoc1)CC[C@@]1(C)C(C)=CCC[C@H]1C 2356507877 JNXPSDWEYJXROE-QUCCMNQESA-N 286.459 6.321 0 1 CKAF CC(=O)[C@H]1CC=C(CCC=C(C)CCC=C(C)C)CC1 2356559973 LBLZFHTWUDYPHN-IBGZPJMESA-N 274.448 5.775 0 1 CKAF CC(=CCO)CCC[C@H](C)CC[C@H]1[C@@H](C)CCCC1(C)C 2356567431 UDNYCQANCWSNDB-WDSOQIARSA-N 294.523 5.974 0 1 CKAF Cc1cccc(C)c1-c1cc(-c2nc(C)c(C)[nH]2)cs1 45366859 GVXOUDAQHMMQBY-UHFFFAOYSA-N 282.412 5.039 0 1 CKAF Fc1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1 169350534 FUIUHXFXQFTYFI-UHFFFAOYSA-N 289.309 5.301 0 1 CKAF CSc1ccc(-c2csc(-c3ccccc3C)n2)cc1 587925607 RVGPWTCORHYWEI-UHFFFAOYSA-N 297.448 5.507 0 1 CKAF CC1=C(/C=C/C(=C/C=C/C(C)=C/CN)C(C)(C)C)CCCC1 1857600643 ZMPWBAAIKGRDMR-SSIZDBQQSA-N 299.502 5.867 0 1 CKAF CC1=CC[C@]2(C)CCC(C)(C)C=C2CCC(C)=CCC1 2356644542 KDEVGDLVYKBTQM-HXUWFJFHSA-N 272.476 6.596 0 1 CKAF CC(C)CCC=CCC=CCC=CCCCCC(=O)O 2356735261 KGQONBKICZUGHP-UHFFFAOYSA-N 278.436 5.516 0 1 CKAF N[C@@H](CCCCc1ccccc1)c1cccc2ccccc12 4655787 VCRZNKAFOJDHHR-NRFANRHFSA-N 289.422 5.253 0 3 CKAF CC(C)CCC[C@H](C)CCC[C@H](C)CCC(=O)O 5758961 FUYCAQNCWDAOLQ-GJZGRUSLSA-N 256.430 5.120 0 1 CKAF endogenous,in-man CC(C)CC/C=C/C/C=C/CCCCCCCC(=O)O 14591912 KKJAXBPWKAUMLB-QHROSOOBSA-N 280.452 5.740 0 1 CKAF CC[C@H](C)CC/C=C\C/C=C/CCCCCCCC(=O)O 238787577 DHIGOOLAUAATJD-ZMZCWVEASA-N 294.479 6.131 0 1 CKAF CC1=CCC2=CC[C@@H](C(C)C)[C@]2(C)C[C@@H](O)C(C)=CCC1 299807938 CPCDVXPRDTVABD-XUVXKRRUSA-N 288.475 5.423 0 1 CKAF CCCCc1ccc2nc(C)c(-c3ccccc3)cc2c1 653859548 AVUVXKSTVRTAPI-UHFFFAOYSA-N 275.395 5.553 0 1 CKAF C[C@@H]1CCCCCCCCCCCCCC(=O)O1 14454663 GILZFLFJYUGJLX-OAHLLOKOSA-N 254.414 5.003 0 1 CKAF endogenous,in-man CCCCC/C=C\CCCCC/C=C\CCCC(=O)O 33820292 BTAPSSPXWIGXBH-ZBXVJARNSA-N 280.452 5.885 0 1 CKAF CC/C=C\C=C\C=C/C=C\CCCCCCCC(=O)O 64622622 IJTNSXPMYKJZPR-SDOBVRSVSA-N 276.420 5.437 0 1 CKAF in-vitro CC(C)C1=CC[C@]2(C)[C@@H]1CC[C@]1(C)C=C[C@@](C)(O)CC[C@H]21 238737724 FJUSITCCFBELBF-UJMXGEILSA-N 288.475 5.112 0 1 CKAF CC=CCCCCCCCCCCCCCCC(=O)O 2356484702 DPUHOWDIWWPPIP-UHFFFAOYSA-N 282.468 6.109 0 1 CKAF CC1=CCC[C@H](C)C=C[C@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CC1 2356524867 DPKKEAURYKNYJG-HLNWXESRSA-N 290.491 5.502 0 1 CKAF C[C@@H]1C[C@@]23CC[C@@H]4[C@@H](CCCC4(C)C)[C@@H]2CC[C@H]1C3 2356748094 UIXMIBNGPQGJJJ-CMCNVBFXSA-N 260.465 5.665 0 1 CKAF [CH]1C=Cc2c(ccc3ccccc23)N1Cc1ccccc1 2356872671 PIEOHAMNONYKBP-UHFFFAOYSA-N 270.355 5.035 0 1 CKAF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 115363405 CVBGPGIEPHKALM-MAZCIEHSSA-N 288.519 7.542 0 1 CKAF CCCC/C=C\CCCCCCCCCCC(=O)O 169621970 VDBZSBZPSBQBTG-WAYWQWQTSA-N 268.441 5.718 0 1 CKAF C/C1=C\C[C@]2(C)CC[C@H](C(C)(C)O)[C@H]2CC/C(C)=C/CC1 238769530 OEBBSSBZPLXOHC-CYFQZJLESA-N 290.491 5.647 0 1 CKAF CC/C=C/C/C=C\C/C=C\CCCCCCC(=O)OCC 238789176 NGCPXVOCQWPSJA-KFGXGMAESA-N 292.463 5.749 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3ccc(F)cc3O)c(C)c2c1 587640968 HOYJRBYYFCNHRA-LLVKDONJSA-N 297.373 5.502 0 1 CKAF CC1=CC[C@@](C)(O)C=C[C@@H](C(C)C)CCC(C)=CCC1 2356392746 NRFCIVIXNGDQTL-RBUKOAKNSA-N 276.464 5.423 0 1 CKAF CC(C)CCCCCCCCCC=CCCC(=O)O 2356581323 SAAIQBSKRFBTGP-UHFFFAOYSA-N 268.441 5.574 0 1 CKAF CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=C2CCC(C)=C[C@H]21 2356713612 NEOTVESYBAOMRN-FFZOFVMBSA-N 272.476 6.452 0 1 CKAF CC1CCC(=C(c2ccc(O)cc2)c2ccc(O)cc2)CC1 13685641 CETUWWHQYHVEMZ-UHFFFAOYSA-N 294.394 5.110 0 1 CKAF in-vitro CC(C)C[C@H](c1ccc(-c2ccccc2)cc1)n1ccnc1 40976000 WLSWBXVWEUOVLV-HXUWFJFHSA-N 290.410 5.186 0 1 CKAF in-vivo CCCCC1CCC(c2nc3ccc(C(C)=O)cc3[nH]2)CC1 586887303 FZYBOMDGLUOZHQ-UHFFFAOYSA-N 298.430 5.230 0 1 CKAF Clc1cccc(Nc2ccc(Oc3ccccc3)cc2)c1 1857754024 UQRNCOKCJFNVJC-UHFFFAOYSA-N 295.769 5.876 0 1 CKAF CC[C@H](C)CCCCCCCCC[C@H](C)C(=O)OC 2356716734 WKXTUYWETYBSEX-HOTGVXAUSA-N 270.457 5.353 0 1 CKAF Fc1cccc2[nH]cc(-c3ccc4cc(Cl)ccc4n3)c12 26641467 HWORABBSWYHKRI-UHFFFAOYSA-N 296.732 5.176 0 1 CKAF CC(C)c1ccccc1Nc1nc(C(C)(C)C)cs1 36159705 XGRAMFLJGHKCSV-UHFFFAOYSA-N 274.433 5.308 0 1 CKAF in-vivo CC[C@H](C)c1ccc2[nH]c(-c3ccc(Cl)cc3)c(C)c2c1 587641236 LLWCSXMKFBTGRG-LBPRGKRZSA-N 297.829 6.310 0 1 CKAF CC(C)(C)C(=O)Nc1cccc2oc(-c3ccccc3)cc12 1616586 AVZMTTBKBZKIJM-UHFFFAOYSA-N 293.366 5.084 0 1 CKAF CC(C)=C1[C@@H](O)C[C@@]2(C)C/C=C(/C)CC/C=C(\C)CC[C@H]12 169369541 SUZJDBFYIMMCPP-SQJFUGCSSA-N 288.475 5.567 0 1 CKAF CCCCC1CCC(C(=O)c2coc3ccccc23)CC1 404296255 NYCMJSYBOSNBNW-UHFFFAOYSA-N 284.399 5.612 0 1 CKAF CC(C)Cc1c(-c2ccccc2)nc2cccc3c2c1CC3 587212488 BCYQZEQHAYFCRT-UHFFFAOYSA-N 287.406 5.199 0 1 CKAF Cc1cc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c2cc1C 587969338 MVCQBBGGXKBXSW-ZIAGYGMSSA-N 270.420 5.110 0 1 CKAF Cc1ccc(/C=C/C(=O)Oc2cc(C)ccc2C(C)C)cc1 1857653975 SOLBFGKRYGIWKO-ZRDIBKRKSA-N 294.394 5.046 0 1 CKAF CC1=CCCC(C)=CCC(C)=CCC[C@@](O)(C(C)C)C=C1 2356310764 JKNPKLCJVUAQMO-FQEVSTJZSA-N 288.475 5.733 0 1 CKAF CCCCCCC(=O)OC/C=C(\C)CCC=C(C)C 33985416 NSMHPPLPBQPIQJ-DTQAZKPQSA-N 266.425 5.193 0 1 CKAF CC(C)=C1C=C2CC[C@@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1 59065378 MUBMRBNHMHINMF-ZGXWSNOMSA-N 288.475 5.258 0 1 CKAF in-vitro CC1=Cc2nc3cccc4c3c(c2[C@H](c2ccccc2)C1)CC4 587214969 GVUFOVKEYMZIGI-SFHVURJKSA-N 297.401 5.272 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C3CC3)c(C(=O)C(F)F)c2c1 587642425 NLYJMVFTPVSBEG-VIFPVBQESA-N 291.341 5.007 0 1 CKAF C[C@H]1/C(=C\CO)CC[C@H]2[C@H]1CC[C@H]1C(C)(C)CCC[C@]21C 238766397 SUOAJIGEPHEMQV-PIQNVRAESA-N 290.491 5.194 0 1 CKAF CCc1c(-c2ncccc2C)[nH]c2ccc([C@@H](C)CC)cc12 587644504 XZCXTGHGMMBVEY-ZDUSSCGKSA-N 292.426 5.614 0 1 CKAF c1ccc(Nc2ccnc3cc(-c4ccncc4)ccc23)cc1 1772622441 AAQFMFPVDYHIPG-UHFFFAOYSA-N 297.361 5.040 0 1 CKAF CC=C[C@H](C)CCCCCCCCCOC(=O)CC 2356328924 MNSWPRRRHUHTHI-INIZCTEOSA-N 268.441 5.273 0 1 CKAF CC1=CCC2=CC[C@H](C(C)C)[C@]2(C)C[C@H](O)C(C)=CCC1 2356488894 CPCDVXPRDTVABD-HSALFYBXSA-N 288.475 5.423 0 1 CKAF CC1=CCC=C(C)C[C@@H](O)C=C(C)CC[C@H](C(C)C)C=C1 2356497651 UISPGBUXWMMCCP-WOJBJXKFSA-N 288.475 5.589 0 1 CKAF Clc1ccc(Nc2noc3cc4ccccc4cc23)cc1 84652556 WOQNNJXZEGFIBN-UHFFFAOYSA-N 294.741 5.378 0 1 CKAF Clc1ccc2c(c1)Sc1cc3ccccc3nc1N2 96905917 XTUMBOZHRJBGQX-UHFFFAOYSA-N 284.771 5.096 0 1 CKAF C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC=C2F 118933191 HSWWSHHMOXEXMT-QJISAEMRSA-N 290.422 5.062 0 1 CKAF C[C@H]1/C(=C/CO)CC[C@H]2[C@H]1CC[C@H]1C(C)(C)CCC[C@]21C 238732722 SUOAJIGEPHEMQV-IFDQITCBSA-N 290.491 5.194 0 1 CKAF C/C(=C/CCc1ccoc1)CC/C=C(\C)Cc1cc(C)co1 238785103 YEUWHVRYPPKJOO-NIVQCIBKSA-N 298.426 6.029 0 1 CKAF C[C@H]1C[C@H]2C[C@@H](C)C[C@H]2[C@H]2[C@H](C)C[C@@H]3[C@H]([C@@H]2C1)C3(C)C 263636069 CGVXVPQJMYMMIH-HBANRDHTSA-N 274.492 5.623 0 1 CKAF C=Cc1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 586882244 XKSSYYUPNVNOQR-UHFFFAOYSA-N 289.165 5.180 0 1 CKAF CC1=CC[C@H](C(C)=CC=CC(C)(C)O)CCC(C)=CCC1 2356416518 WHRVEMNVMSIMLA-LJQANCHMSA-N 288.475 5.733 0 1 CKAF CC(=CCO)CC[C@@H]1C(C)=CC[C@@]2(C)[C@@H]1CCCC2(C)C 2356500874 FFFJTXJWPXZCHV-GGPKGHCWSA-N 290.491 5.504 0 1 CKAF C/C(=C\CO)CC[C@@H](C)CCC[C@H](C)CCCC(C)C 8681421 VNYGDSNUPVEJKI-UUQGSQHFSA-N 282.512 5.974 0 1 CKAF Clc1cccc(/C=C/c2cc3c4c(cccc4n2)CC3)c1 587209488 QFSKLVIDHHRZNF-JXMROGBWSA-N 291.781 5.157 0 1 CKAF C/C1=C/C=C(\C(C)C)[C@@H](O)C/C(C)=C\CC/C(C)=C\CC1 13384598 YADVRLOQIWILGX-YNTFPIQVSA-N 288.475 5.733 0 1 CKAF CCCC/C=C/C/C=C\C/C=C\C=C/CCCC(=O)O 238780061 ZEVMIZQHKILAPM-RPJDHYJCSA-N 276.420 5.437 0 1 CKAF CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCc1ccoc1 15167773 SJFMLYYNCCGYGR-GGPKGHCWSA-N 286.459 6.011 0 1 CKAF CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)O 38815917 HTUZNQGPJMIELO-KURKYZTESA-N 270.501 5.806 0 1 CKAF Clc1ccc2c(c1)Nc1nc3ccccc3cc1S2 96905922 UIOZTUUCUQPPRC-UHFFFAOYSA-N 284.771 5.096 0 1 CKAF CC(C)=C1CC[C@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@@H]12 137771441 VSEDLQDFSQWMRG-TUGVSPSRSA-N 272.476 6.596 0 1 CKAF C[C@@H]1C[C@@H](c2ccccc2)Cc2nc3cccc4c3c(c21)CC4 587215631 RMEZNXRAJYXRKM-RHSMWYFYSA-N 299.417 5.167 0 1 CKAF C/C(=C/c1nc2cc(Cl)cc(C)c2[nH]1)C1CCCCC1 587968107 OZCHVLUDXQGOOA-LUAWRHEFSA-N 288.822 5.508 0 1 CKAF CC=CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 2356330946 DNHXFQYCCAWEQM-QZTJIDSGSA-N 252.486 6.612 0 1 CKAF CC1=N[C@@]2(C)CCCC[C@@H]2c2c1ccc1ccccc21 1438672 CITPYIQECZFRMM-MJGOQNOKSA-N 263.384 5.079 0 1 CKAF CCC/C=C\C=C/C=C\CCCCCCCCC(=O)O 169621925 PGJFZEZVGMGXJZ-GTTXRYGYSA-N 278.436 5.661 0 1 CKAF Cc1cc(C)c2cc(C3CCCCC3)c(C)nc2c1 653891091 CNXAGWFULUYUQH-UHFFFAOYSA-N 253.389 5.208 0 1 CKAF C[C@@H]1CCC[C@@]2(C)CC[C@H]3CC1=CC[C@@]2(C)CC3(C)C 2356498936 NDXOGXRHKQWLLG-LQJIQPLVSA-N 274.492 6.366 0 1 CKAF CC[C@@H](O)CCCCCC=CCCCCCCCC(=O)O 2356637504 UTLBSLGWELAEAY-QGZVFWFLSA-N 298.467 5.079 0 1 CKAF CC1=CC(C)(C)Nc2cc3c(cc21)-c1cccc(F)c1C3 24611205 HABVEGMNVSOGOR-UHFFFAOYSA-N 279.358 5.004 0 1 CKAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@](C)(CO)CCC[C@]12C 28337781 ATXOJGDLDDNANZ-OUUBHVDSSA-N 294.523 5.664 0 1 CKAF Cc1cc(/C=C/c2cc(C(C)C)c(O)c(C(C)C)c2)on1 13820009 VCSUZVJDKYTYIN-VOTSOKGWSA-N 285.387 5.106 0 1 CKAF C/C1=C\CC/C(C)=C/C[C@@H](C(C)(C)O)CC/C(C)=C/CC1 36461754 ZJWQYSDAWSDJRA-ZSAANFQCSA-N 290.491 5.957 0 1 CKAF CC(=O)C[C@H](C)CCCCCC/C=C\c1ccccc1 209748130 VYSYTNDAVSAEEI-HOFZKYPUSA-N 272.432 5.656 0 1 CKAF Cc1cc2nc(-c3cc4c(s3)CC[C@H](C)C4)[nH]c2cc1C 587032953 DECUCBDURNIUJE-JTQLQIEISA-N 296.439 5.033 0 1 CKAF CC1=CCC=C(C)CCC[C@](C)(O)CC[C@@H](C(C)C)C=C1 2356669305 WKQKVJFYCDGSFS-PMACEKPBSA-N 290.491 5.813 0 1 CKAF CCCCCC=CCC=CCC=CCCCCCC(=O)O 2356833930 JYQOUGMXXGSUEX-UHFFFAOYSA-N 292.463 6.051 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3ccccn3)c(C)c2c1 587644539 ZLRMIYSZPONQDB-GFCCVEGCSA-N 264.372 5.052 0 1 CKAF CCCCCCc1cc(O)c(Oc2ccccc2)cc1F 221482572 GYPLPHKUBOKVOJ-UHFFFAOYSA-N 288.362 5.446 0 1 CKAF in-vitro Cc1cc2nc(-c3c(C)ccc4ccccc34)[nH]c2cc1C 586883558 KPHVSTZEHIITHK-UHFFFAOYSA-N 286.378 5.308 0 1 CKAF CC(C)c1nc2cccc3c2c(c1Cc1ccccc1)CC3 587213966 MLCMSVWPQZCTOU-UHFFFAOYSA-N 287.406 5.048 0 1 CKAF Cc1ccc(/C=C/c2ccc3[nH]c(-c4ccco4)cc3c2)o1 34003807 CMDLOBPHGJHGFT-VMPITWQZSA-N 289.334 5.500 0 1 CKAF CCC(CC)[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCCN1 35090467 ISSWMAXVWUPHQN-IRXDYDNUSA-N 279.855 5.002 0 1 CKAF in-vitro CC1=CC[C@@]2(C)CC[C@@H]3C(C(C)C)=CC[C@@]3(C)[C@@H]2CC1 59306578 WFMILHOMSAPQEZ-YSTOQKLRSA-N 272.476 6.142 0 1 CKAF C[C@H]1c2ccoc2C[C@H]2[C@H]1CC[C@H]1C(C)(C)CCC[C@]21C 238770023 IKJJQJVKGWMIBD-WNEFFWMYSA-N 286.459 5.798 0 1 CKAF Cc1[nH]c2cccc(F)c2c1-c1cccc(C(F)(F)F)c1 587633597 HDNQUWHCFFFJBQ-UHFFFAOYSA-N 293.263 5.301 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2ccc(C(C)(C)C)nc2[nH]1 587966265 BPVPGNNRVZAWRL-OWBHPGMISA-N 297.446 5.405 0 1 CKAF CC(=O)CC[C@@H]1[C@H](C)CC[C@H]2C(C)(C)CCC[C@]21C 2356412864 FARHQFNHHZCLPI-KBEGMRNHSA-N 264.453 5.234 0 1 CKAF CC(C)CC[C@@H](C)CCCCCCCCC(=O)O 15121183 PWLJNEGUWOGTSF-HNNXBMFYSA-N 256.430 5.264 0 1 CKAF CC(C)CCCC/C=C\CCCCCCCC(=O)O 36375156 CDQFEMZFLZBHOU-XQRVVYSFSA-N 268.441 5.574 0 1 CKAF CC[C@H](C)CC[C@]1(C)[C@H](C)CC[C@H]2[C@H]1CCCC2(C)C 263614884 XQXJJLJZFOECNK-NMDDUFOESA-N 278.524 6.691 0 1 CKAF in-vitro CC[C@@H](C)c1ccc2[nH]c(-c3cccnc3)c(C)c2c1 587643257 CAFIDFWSFPHIEP-GFCCVEGCSA-N 264.372 5.052 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2cccc(C(C)(C)C)c2[nH]1 587968193 PTMOKZAZMYOVJG-SQFISAMPSA-N 296.458 6.010 0 1 CKAF CC/C(=C\c1nc2ccc(C)cc2[nH]1)c1ccc(C)cc1 587968931 WTCHRZSUMJAUGX-NTCAYCPXSA-N 276.383 5.130 0 1 CKAF CCC=CCCCCCCCCCCCCCC(=O)O 2356664859 KSIKGJKZYDOVFA-UHFFFAOYSA-N 282.468 6.109 0 1 CKAF CCCC/C=C\C=C\CCCCCCCCOC(C)=O 59725320 PVWRDCRRLIFQRN-NMMTYZSQSA-N 280.452 5.583 0 1 CKAF c1cc2c3c(cc(-c4cc5sccc5s4)nc3c1)CC2 587359659 IHBSNOAGNYXBEL-UHFFFAOYSA-N 293.416 5.277 0 1 CKAF Cc1c(-c2cccc(C(F)(F)F)c2)[nH]c2cccc(F)c12 587634126 TXLLERXXBOGSBE-UHFFFAOYSA-N 293.263 5.301 0 1 CKAF CC1=CCCC(C)=CCC[C@@](C)(O)C=CC(C(C)C)=CC1 2356789719 DPKBPAWDGDDLNJ-HXUWFJFHSA-N 288.475 5.733 0 1 CKAF CC[C@H](COC)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1 59778750 VLTVWKKPNYFSMO-SIFCLUCFSA-N 290.491 5.602 0 1 CKAF in-vitro C[C@@H]1C[C@]23CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2CC[C@H]1C3 64624208 IVZWRQBQDVHDNG-XWIHJEQYSA-N 274.492 6.055 0 1 CKAF in-vitro CC[C@H](C)CC/C=C/C/C=C/CC/C=C\CCCC(=O)O 238787582 CBDCJUVYPOLINT-MYGCVUHYSA-N 292.463 5.907 0 1 CKAF Fc1ccc([C@@H](C[C@@H]2CCCCN2)C2CCCCC2)cc1 1857744110 KCXCASYFHZMQKU-OALUTQOASA-N 289.438 5.022 0 1 CKAF CCCC/C=C\C=C/C=C/CCCCCCCC(=O)O 33822144 CUXYLFPMQMFGPL-YXABPGESSA-N 278.436 5.661 0 1 CKAF C/C(=C/c1nc2cc(Cl)c(F)cc2[nH]1)C1CCCCC1 587967836 MVOCZIRIXGLIGU-YFHOEESVSA-N 292.785 5.339 0 1 CKAF CCCCC=CCCCCCCCCCCCCO 2356569426 XHJRPRSNHKNGLW-UHFFFAOYSA-N 268.485 6.016 0 1 CKAF CC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@H]2CCC(C)=CCC1 2356608652 RVTWKSHZFSEJRD-ZCNNSNEGSA-N 290.491 5.647 0 1 CKAF CC(C)=CCCC(C)=CCCC(C)=CCC[C@H](C)CCO 2356689805 ZKWFMIAGZQACFE-FQEVSTJZSA-N 292.507 6.204 0 1 CKAF CC1(C)CCCN(CCCC[C@H]2CCCc3ccccc32)C1 13759846 JAJILYYYWBUWHZ-IBGZPJMESA-N 299.502 5.399 0 1 CKAF CCOc1c(C)c(C)c2c(c1C)CCC1(CCCCC1)N2 53132271 IFWBBRRACOBFGV-UHFFFAOYSA-N 287.447 5.072 0 1 CKAF CC(C)C1=C[C@@H]2C=C[C@@H]3C(C)(C)CCC[C@@]3(C)[C@H]2CC1 2356331147 VVFXXDIPJNSMPW-GNBUJSLZSA-N 272.476 5.997 0 1 CKAF Cc1cc2nc(/C=C/c3cccc4ccccc34)[nH]c2cc1C 587967927 KIGBPBROMBMFJJ-ZHACJKMWSA-N 298.389 5.503 0 1 CKAF C[C@@H]1CC=C[C@@]2(C)[C@H]3CC4(CCCC4)CC[C@H]3C=C[C@H]12 2356363409 JBDDQHWTEYXZOU-IEWDOMPSSA-N 270.460 5.751 0 1 CKAF C=CC(C)=CC[C@]1(C)[C@H](C)C[C@H](O)[C@@]2(C)C(C)=CCC[C@@H]21 2356685761 DFMJXLDPHLWJDW-OBKDMQGPSA-N 288.475 5.278 0 1 CKAF COC(=O)CC[C@@H](C)CCCCCCCCC(C)C 2356730867 NLBCZTYHRWQXGP-INIZCTEOSA-N 270.457 5.353 0 1 CKAF CCc1cc(O)ccc1[C@@H](C)[C@@H](C)c1ccc(O)cc1CC 27888675 NXUFZQXFEWDGDQ-OKILXGFUSA-N 298.426 5.130 0 1 CKAF CC/C=C\C=C\CC/C=C\CCCCCCCC(=O)O 34022434 REOBRTYMNNYVNT-NZCJRGAMSA-N 278.436 5.661 0 1 CKAF CC(C)c1ccc2c(c1)-c1nc3cccc4c3c(c1CC2)CC4 587216027 YNLVOWYBIRDJFC-UHFFFAOYSA-N 299.417 5.222 0 1 CKAF Clc1ccc([C@H](CC2CCCC2)[C@@H]2CCCCN2)cc1 35090430 IHBJHYKTBCSULK-ROUUACIJSA-N 291.866 5.146 0 1 CKAF in-vitro CC/C=C/C=C/CCCCCCCCCCOC(C)=O 59725300 JDEZPVDDXSKIMP-YTXTXJHMSA-N 280.452 5.583 0 1 CKAF CCCCNc1nc2c(c3ccccc13)Cc1ccccc1-2 66074489 RLQHCJZGCNTRJY-UHFFFAOYSA-N 288.394 5.018 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]13C[C@H](CC[C@@H]12)[C@](C)(O)C3 100780631 FZSRMADKTOBCNT-XLQBFBSWSA-N 290.491 5.170 0 1 CKAF endogenous,in-man CC1=CC[C@@H]2[C@@H](C(C)(C)O)CC[C@@]2(C)CCC(C)=CCC1 2356476117 BBMJPWCIYMYAOH-NLWGTHIKSA-N 290.491 5.647 0 1 CKAF C[C@@]12CC[C@H]3[C@@H]4CCC[C@]4(C)CC[C@@H]3[C@@]1(C)CC[C@H](O)C2 2356636839 XQLKZBNXYQOCOG-OTMHUNNKSA-N 290.491 5.170 0 1 CKAF Cc1cccc(Nc2cc3[nH]c(-c4ccccc4)cc3cn2)c1 74373080 WEZJAMGSRAHNOI-UHFFFAOYSA-N 299.377 5.282 0 3 CKAF CCCCC[C@H](C)NCc1ccc(-c2ccccc2)o1 72183866 WUNBYFWMMQJCBF-HNNXBMFYSA-N 271.404 5.005 0 1 CKAF C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(F)cc1 96930065 CULDGHNTMNPVQZ-OAHLLOKOSA-N 293.385 5.172 0 1 CKAF CC1=CC/C=C(/C)CC/C=C(\C)CC[C@](O)(C(C)C)C=C1 1772591001 POAOITUJCBBZJW-KYOTVCODSA-N 288.475 5.733 0 1 CKAF CC=Cc1ccc(OC)c([C@@H](C)Cc2ccc(OC)cc2)c1 2356657582 MHBJCSAUXJKKFO-HNNXBMFYSA-N 296.410 5.083 0 1 CKAF CC(C)C1=CC2=CC[C@]3(O)C(C)(C)CCC[C@@]3(C)[C@@H]2CC1 13301856 FTHXYGBHXBAKFG-HOJAQTOUSA-N 288.475 5.256 0 1 CKAF CCC(CC)Cc1ccc(OCCCOCC(C)C)cc1 103196814 QKKGIWCQYWBTKC-UHFFFAOYSA-N 292.463 5.107 0 1 CKAF CC1=Cc2nc3cccc4c3c(c2[C@@H](c2ccccc2)C1)CC4 587214968 GVUFOVKEYMZIGI-GOSISDBHSA-N 297.401 5.272 0 1 CKAF C/C(=C\c1nc2cc(C)c(Cl)cc2[nH]1)C1CCCCC1 587969272 XNFWQZLNZQUPCE-PKNBQFBNSA-N 288.822 5.508 0 1 CKAF CC(=O)c1ccc(-c2ccccc2Nc2ccccc2)cc1 1857575770 YDUWGBTVUZOGHI-UHFFFAOYSA-N 287.362 5.300 0 1 CKAF CC1=CCC[C@H](C)C=C[C@]2(C)CC[C@H](C(C)(C)O)[C@H]2CC1 2356524872 DPKKEAURYKNYJG-PNYFIKQUSA-N 290.491 5.502 0 1 CKAF CC=C(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 2356557045 XZJQZWIDAHFTHV-VQTJNVASSA-N 280.540 7.392 0 1 CKAF C[C@@H]1CC[C@@H]2[C@@H]3[C@@H]1CC[C@]1(C)CCC[C@](C)(C[C@]2(C)O)[C@H]31 2356712872 QMUQTWJCAUSPCE-BBXJSABNSA-N 290.491 5.026 0 1 CKAF CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)C(=O)OC 14822869 AJQKJNYTUWSMBZ-BZUAXINKSA-N 270.457 5.208 0 1 CKAF CCCCCC[C@@H](C)CCCCC[C@@H](C)C(=O)O 33820182 HLHAXDABLHWXIR-HUUCEWRRSA-N 256.430 5.264 0 1 CKAF CCCC[C@H](c1ccc(-c2ccccc2)cc1)n1ccnc1 40428681 LJLOALSYDDARJF-HXUWFJFHSA-N 290.410 5.330 0 1 CKAF in-vivo C/C=C(C)\C=C\[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 85993809 FUOYNUQYIXMTMU-ZLOSHQSFSA-N 290.491 5.502 0 1 CKAF CC1=C(CC/C(C)=C/CO)[C@]2(C)CCCC(C)(C)[C@H]2CC1 231212985 IOHVFDUBRDGOCE-JAGYYFLNSA-N 290.491 5.648 0 1 CKAF CCc1oc2ccccc2c1-c1nc2ccc(C)c(C)c2[nH]1 586903040 GGJJJTWDHSDPGY-UHFFFAOYSA-N 290.366 5.155 0 1 CKAF CC=Cc1ccc2c(c1)[C@H](C)[C@@H](c1ccc(C)c(OC)c1)O2 2356717115 HGNPGFDIBNXRSE-XOBRGWDASA-N 294.394 5.274 0 1 CKAF CC/C=C\C/C=C\CC/C=C/CC/C=C/CCC(=O)O 14616262 SIVLURJESSFFDP-FLVFHSTKSA-N 276.420 5.437 0 1 CKAF endogenous,in-man CCCCC[C@@H](C)NCc1ccccc1-c1ccccc1 72180348 QXFIPUVIJSKSSZ-QGZVFWFLSA-N 281.443 5.412 0 1 CKAF CCC[C@H]1C(c2ccc(O)cc2)=C(CC)c2ccc(O)cc21 13555429 LAOKKJPJFDGESA-GOSISDBHSA-N 294.394 5.316 0 1 CKAF C/C(=C/c1nc2cnc3ccccc3c2[nH]1)C1CCCCC1 587969238 XAFUYFMUKAGRBF-QBFSEMIESA-N 291.398 5.095 0 1 CKAF C[C@@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)CO)[C@@H]2CC[C@H]1C3 2356541762 YNHXWZNOUUQLCY-HYNSEMIWSA-N 290.491 5.028 0 1 CKAF CCC=CCCC=CCC=CCCC=CCCC(=O)O 2356553889 GODPUQPTJYDDHR-UHFFFAOYSA-N 276.420 5.437 0 1 CKAF CCCCCC=CCC=CCCCCCCC(=O)OCC 2356732835 ZRSMBKIADHSVPV-UHFFFAOYSA-N 294.479 5.973 0 1 CKAF O=C(Cc1ccc2ccccc2c1)c1coc2ccccc12 315868999 YSZSWVKKJJJJEH-UHFFFAOYSA-N 286.330 5.011 0 1 CKAF CCC(CC)c1nc(-c2cccc(Cl)c2)cs1 587920059 CFOADXQULWKUSM-UHFFFAOYSA-N 265.809 5.367 0 1 CKAF CCCCC[C@@H]1C=C[C@H](CCCCCCC(=O)O)CC1 2356358025 WQKPSJAENANRCM-SJORKVTESA-N 280.452 5.574 0 1 CKAF CC=C(C)C=CC[C@@H](C)CCC[C@@H](C)CCCC(C)C 2356563293 VQQYVFHLBANXKS-VQTJNVASSA-N 278.524 7.168 0 1 CKAF Cc1ccc2c(=S)cc(-c3ccc(F)cc3)oc2c1 45369928 JGMALTCBVNEXBE-UHFFFAOYSA-N 270.328 5.277 0 1 CKAF C/C=C/c1ccc(Oc2cc(/C=C/C)ccc2OC)cc1 238788590 RFRIERZLNQHONF-YDFGWWAZSA-N 280.367 5.554 0 1 CKAF Cc1c(-c2ccc(F)cc2)[nH]c2ccc(F)c(Cl)c12 587631263 ZCJYRMYXOJTFMI-UHFFFAOYSA-N 277.701 5.075 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3ccnc(Cl)c3)c(C)c2c1 587640641 HMIOLKYKZYYMND-NSHDSACASA-N 298.817 5.705 0 1 CKAF CCc1c(-c2ccc(N)cc2)[nH]c2ccc([C@H](C)CC)cc12 587642226 JPSZQOPDUSPJFT-CYBMUJFWSA-N 292.426 5.493 0 1 CKAF CCCCCC[C@@]12N[C@@H](Cc3ccccc31)c1ccccc12 26016511 AQMOWXBEYOPHHS-LEWJYISDSA-N 291.438 5.101 0 1 CKAF CCCCCC/C(C)=C/CCCCCCCC(=O)O 33822083 KDTBTCXLWGQPNR-JQIJEIRASA-N 268.441 5.718 0 1 CKAF Cc1ccc([C@H]2Cc3[nH]c4ccc(F)cc4c3S2)cc1 43017644 BDZMTVKRGBHHMF-MRXNPFEDSA-N 283.371 5.005 0 1 CKAF Cc1c(-c2cc(F)cc(F)c2)[nH]c2ccc(F)c(Cl)c12 587629318 KHXGLTNGATWIGS-UHFFFAOYSA-N 295.691 5.214 0 1 CKAF CC(C)=CCC[C@H](C)[C@H]1CCC(C)=CCCc2cocc21 2356568130 GMTKEPFGCNZLDV-PKOBYXMFSA-N 286.459 6.418 0 1 CKAF COc1ccc(-c2nc(-c3ccc(C)c(C)c3)cs2)cc1 6671300 CYBBOEHJCAXUIX-UHFFFAOYSA-N 295.407 5.103 0 1 CKAF CCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CS2 13779224 BIRLOYXSRCPMQG-UHFFFAOYSA-N 290.472 5.350 0 1 CKAF CCOC(=O)/C=C(C)/C=C/C[C@H](C)CCC[C@H](C)CC 29312680 SAOGWPGXEZQDLG-VXVULEDDSA-N 280.452 5.295 0 1 CKAF CC(=O)[C@@H]1CC[C@H]2[C@H]1CC(C)=C[C@H]1[C@H](C(C)C)CC[C@]21C 137701817 OAAVQRCGIFIQFT-RPZLJYRGSA-N 288.475 5.256 0 1 CKAF CC(C)CC[C@H](C)CCC[C@H](C)CCCCCO 14822811 SRDMWNSAYUVWEY-IAGOWNOFSA-N 256.474 5.418 0 1 CKAF CCCCCC[C@H](C)CCCCC[C@H](C)CCCC 59105117 SHRABZPQLACWEN-MOPGFXCFSA-N 268.529 7.370 0 1 CKAF Clc1cccc2c1Sc1cc3ccccc3nc1N2 96905925 TWGJGCBAPJILCO-UHFFFAOYSA-N 284.771 5.096 0 1 CKAF C/C1=C\CC/C(C)=C/C=C(/C(C)C)CC[C@@](C)(O)/C=C/C1 143442169 IKAYUPWGOGMMCW-JBAGGVHNSA-N 288.475 5.733 0 1 CKAF c1csc(-c2ccc(-c3nc4ccccc4s3)s2)c1 49066687 RXYVQASOTAKQRQ-UHFFFAOYSA-N 299.445 5.753 0 1 CKAF Cc1c(-c2ccccc2F)[nH]c2cc(Cl)c(F)cc12 587629266 HJLITNLVEMVFAH-UHFFFAOYSA-N 277.701 5.075 0 1 CKAF C/C(=C/c1nc2c(C)ccc(C)c2[nH]1)C1CCCCC1 587968082 ORIRIWWFDJRXIB-KAMYIIQDSA-N 268.404 5.163 0 1 CKAF Clc1ccc(/C=C2\COc3ccc(Cl)cc3C2)cc1 43072690 LBSQDYMMCAQKGQ-GHXNOFRVSA-N 291.177 5.012 0 1 CKAF CC1=C[C@@H](O)CC(C)=CC[C@@]2(C)CCC(C(C)C)=C2CC1 2356429836 JMABOHOFIQCYCW-XLIONFOSSA-N 288.475 5.567 0 1 CKAF C=CC=CCC=CCC=CCCCCCCCCCO 2356667982 YIXMISNRNNCHOE-UHFFFAOYSA-N 276.464 5.734 0 1 CKAF CC(C)=CCC/C(C)=C/CC/C(C)=C/[C@@H](O)c1ccccc1 5812293 ZNAHOZYZXOHJLX-JCDBYXBMSA-N 298.470 6.139 0 1 CKAF CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@]1(C)CC[C@@](C)(O)[C@@H]3C[C@]321 6486993 LIXXTIXZQFXCDM-SCCUFHEXSA-N 290.491 5.026 0 1 CKAF biogenic,in-vitro C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@H]1CC=C2F 299804590 HSWWSHHMOXEXMT-AJZFASEWSA-N 290.422 5.062 0 1 CKAF CCCCCc1ccc([C@H]2CC=CC(=O)O2)c2ccccc12 1772625395 MPBFEJBXGJPMJT-LJQANCHMSA-N 294.394 5.117 0 1 CKAF CCO[C@H]1CC[C@@H](C)c2c1cc1occ(C)c1c2C 2356615651 JVIQHIOFHODENX-YGRLFVJLSA-N 258.361 5.025 0 1 CKAF c1ccc(CCCCCCCNCCc2ccccc2)cc1 13736069 XXEDHCIBGABMBJ-UHFFFAOYSA-N 295.470 5.012 0 1 CKAF c1ccc([C@H](CCNC2CCCCC2)C2CCCCC2)cc1 27757896 DHFNRARSCLYYQL-NRFANRHFSA-N 299.502 5.663 0 1 CKAF C/C1=C/CC/C(C)=C/C=C(\C(C)C)[C@@H](O)C/C(C)=C\CC1 169370090 YADVRLOQIWILGX-WBVXBWNYSA-N 288.475 5.733 0 1 CKAF CCCCCCN(C(C)=O)c1ccccc1SCCC 1772636791 BPOQCFNISDLCKQ-UHFFFAOYSA-N 293.476 5.122 0 1 CKAF C1=CCCCCCCN2C=C(C=CC2)CCCCCC1 2356868638 XDXUEXCEBUJXTQ-UHFFFAOYSA-N 273.464 5.603 0 1 CKAF S=c1oc(-c2ccc(Cl)cc2)cc2ccccc12 98085550 AXJHXSINKKEXCU-UHFFFAOYSA-N 272.756 5.483 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2cc(F)c(F)c(F)c2[nH]1 587966708 FBWXHMBOBQDNIM-JXMROGBWSA-N 294.320 5.130 0 1 CKAF C(=C1\C[C@@H](c2ccccc2)c2ccccc21)\c1cccnc1 13610881 ADQBWRCDKUIPFI-DOIQENQNSA-N 283.374 5.158 0 1 CKAF in-vivo CCCCC[C@H](O)c1cccc(/C=C/c2ccccc2)c1 25987300 SVDHVCQBIRLIRP-JWHUVLAVSA-N 280.411 5.471 0 1 CKAF COC(=O)CCCC[C@H](C)CCC[C@H](C)CCCC(C)C 167272842 NIEHWIUWUDCBMY-ZWKOTPCHSA-N 298.511 5.989 0 1 CKAF C/C1=C/CC/C(C)=C/CC/C(C)=C/[C@@H](O)[C@H](C(C)C)CC1 169363013 HVZNIISBCURSMR-TVVUMTGESA-N 290.491 5.813 0 1 CKAF C/C1=C\CC/C(C)=C/CC(C)(C)[C@@H](O)CC/C(C)=C/CC1 219964718 BAHYVRQOLFYWAA-CRVSJLGISA-N 290.491 5.957 0 1 CKAF in-vitro C[C@H]1C[C@H]2C[C@@H](C)C[C@@H]2[C@H]2[C@H](C)C[C@@H]3[C@H]([C@@H]2C1)C3(C)C 263636070 CGVXVPQJMYMMIH-LRYAEQOJSA-N 274.492 5.623 0 1 CKAF C=CC(C)=CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 2356417632 HNTNJYMWJHGCBD-PMACEKPBSA-N 278.524 7.168 0 1 CKAF CCC=CCC=CCC=CCC=CCC=CCCCCC 2356508413 WVVMNHZOUMNOLT-UHFFFAOYSA-N 286.503 7.318 0 1 CKAF CC1=CCC2=C(C(C)C)CC[C@]2(C)C[C@@H]2[C@@H](C)CC[C@H]12 2356545674 MYDLOFPLBYJMQD-ZCDKGFTFSA-N 272.476 6.142 0 1 CKAF C/C1=C/C[C@]2(C)CCC(C(C)C)=C2CC/C(C)=C/[C@@H](O)C1 169297055 JMABOHOFIQCYCW-SIAHRLPNSA-N 288.475 5.567 0 1 CKAF Cc1c2c(cc3occc13)[C@]1(C)CCCC(C)(C)[C@H]1CC2 2356667825 QWTSMPKFTJSMFD-QUCCMNQESA-N 282.427 5.771 0 1 CKAF Clc1cccc(Nc2ccnc3[nH]c4ccccc4c23)c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in-vitro C[C@H]1CC=C[C@@]2(C)[C@H]1C=C[C@H]1CCC3(CCCC3)C[C@H]12 85543655 JBDDQHWTEYXZOU-FKSLSLAPSA-N 270.460 5.751 0 1 CKAF biogenic,in-vitro CCCCC[C@H](C)C[C@H](C)C[C@@H](C)C[C@H](C)C(=O)OC 2356384350 GMUFWQGCFMBFKP-NXOAAHMSSA-N 284.484 5.454 0 1 CKAF CC(=O)[C@H]1CCC=C(CCC=C(C)CCC=C(C)C)C1 2356452984 KLRAOQHDNKCTPN-IBGZPJMESA-N 274.448 5.775 0 1 CKAF CCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O 33822147 UCHYLNQKIYPHBX-ARQYDCTJSA-N 276.420 5.437 0 1 CKAF CCCn1ccnc1-c1cccc(-c2c(C)cccc2C)c1 45366049 KEMZKTASVBEEKT-UHFFFAOYSA-N 290.410 5.244 0 1 CKAF CCCCC1CCC(c2nc3cncc(Cl)c3[nH]2)CC1 586886486 CERVHYOIGVHRGG-UHFFFAOYSA-N 291.826 5.075 0 1 CKAF CC(C)c1cc(-c2nc3ccccc3[nH]2)c(O)c(C(C)C)c1 586896797 QDVFVXLBMSZFHY-UHFFFAOYSA-N 294.398 5.182 0 1 CKAF C[C@@H]1CC[C@@H]2[C@@]3(C)[C@H](C[C@@H]4[C@H](C)CCC[C@@]24C)OCC[C@H]13 2356348058 XKTUNHQVVRTGNO-CALFIEGDSA-N 290.491 5.290 0 1 CKAF CCC[C@@H](C)CCCCCCCC[C@@H](C)C(=O)OC 2356496964 UUOJLHYCWPAQJI-HZPDHXFCSA-N 270.457 5.353 0 1 CKAF C=CC(C)=C[C@@H](C=C(C)C)CC=Cc1ccc(OC)cc1 2356558591 FNNVIJKTAGXPFS-LJQANCHMSA-N 282.427 5.813 0 1 CKAF CCCC/C=C/C=C\CCCCCCCOC(C)=O 59725277 IXHOWPHRHRFHPB-MUIOLIGRSA-N 266.425 5.193 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3cccc(F)c3F)c(C)c2c1 587642293 MRWQFWXFUHLKLR-NSHDSACASA-N 299.364 5.935 0 1 CKAF c1ccc2[nH]cc(C34CC5CC(CC(C5)C3)C4)cc[nH]c2c1 1857765565 LMFZARMMGZZSTH-UHFFFAOYSA-N 292.426 5.088 0 1 CKAF C=CC(C)=CC[C@@H]1[C@H](C)CC[C@@H]2C(C)(C)C(=O)CC[C@]21C 2356330030 OGOIRUGRZGESLI-VIPLHTEESA-N 288.475 5.567 0 1 CKAF CCCC=CC=CCCCCCCCCCOC(C)=O 2356473366 CMCBHGAXGCXMIP-UHFFFAOYSA-N 280.452 5.583 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@@H]3CCCCCO[C@@]3(C)CC[C@H]12 2356567320 PRJQCOBGFRAHTD-JFRXWTBNSA-N 278.480 5.578 0 1 CKAF Cc1ccc(C)c2[nH]c(/C=C\c3cccc4ccccc34)nc12 587969376 RSTDGFCITRADOP-SEYXRHQNSA-N 298.389 5.503 0 1 CKAF C[Si](C)(C)C(=Cc1ccccc1)c1ccccc1 2356329151 VGTMRFDPRSLOHW-UHFFFAOYSA-N 252.433 5.105 0 1 CKAF CC(C)CCC/C=C\CCCCCCCC(=O)O 137282350 YRYADTKRRRPFOA-ALCCZGGFSA-N 254.414 5.184 0 1 CKAF CC(C)=CCCC(C)=CCC[C@@H](C)c1ccc(C)cc1 2356462925 IYQVATJMGUYOMV-LJQANCHMSA-N 270.460 6.571 0 1 CKAF CCCCC/C=C\CCC(=O)OCCCCCCC(C)C 169622386 QQVJZGWWRQZVQB-HJWRWDBZSA-N 296.495 6.053 0 1 CKAF C=CC(C)=C[C@H](O)[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=CCC[C@H]21 2356655800 MUGLAALXCGTVKT-OUUBHVDSSA-N 288.475 5.278 0 1 CKAF CC(C)C1=CC2=CC[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2CC1 13301924 BOPYLVIBVAFZAH-HLIPFELVSA-N 286.459 5.321 0 1 CKAF Cc1ccc(-c2nc(-c3cccc(Cl)c3)cs2)c(C)c1 587921255 SPOXVHZTEDGPBO-UHFFFAOYSA-N 299.826 5.747 0 1 CKAF CC(C)[C@]12CC[C@@]3(C)CCC[C@@H](C)[C@H]3C[C@@H]1CC[C@H]2C 2356442292 WYTJVVHDBGJMRL-FFDFYAMSSA-N 276.508 6.301 0 1 CKAF CCOC(=O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 2356510335 VOYRETIYNBUCAK-ZWKOTPCHSA-N 298.511 5.989 0 1 CKAF CC/C=C\C=C\C=C\CCCCCCCCCC(=O)O 12504491 ZSXWVPXJLXTOQQ-ZRGCPWHVSA-N 278.436 5.661 0 1 CKAF in-vivo CCC[C@]1(C)CSc2ccccc2[C@@H](c2ccccc2)N1 45321734 BYOZHXDZPXDENF-RTBURBONSA-N 297.467 5.030 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2cc3ccccc3cc2[nH]1 587968091 OUUGHGWIECEIRE-RVDMUPIBSA-N 290.410 5.866 0 1 CKAF CC(C)CCCCCCCC=CCCCCC(=O)O 2356306533 DWCHACQTXPELKE-UHFFFAOYSA-N 268.441 5.574 0 1 CKAF CCCCC[C@H]1CCC=CCCCCCCCC(=O)O1 2356691575 OUSMULGWGKEVHU-KRWDZBQOSA-N 280.452 5.559 0 1 CKAF C/C=C\CCCCCCCCC=C=CCCCC(=O)OC 14616284 TXSGEFRNDCZJHD-ARJAWSKDSA-N 292.463 5.738 0 1 CKAF CCCC[C@H](C)[C@@H](O)c1cccc(OCc2ccccc2)c1 25990640 ICYFKBPUPGCURX-OXJNMPFZSA-N 298.426 5.125 0 1 CKAF CC(C)C1=CC2=CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2CC1 62612011 BBPXZLJCPUPNGH-QWFCFKBJSA-N 272.476 6.142 0 1 CKAF C=C/C(C)=C\[C@@H](C/C=C\c1ccc(OC)cc1)[C@H]1OC1(C)C 85954084 JVHUDTINIJAQHA-AEQUVAMSSA-N 298.426 5.024 0 1 CKAF endogenous,in-man CC[C@H](C)c1ccc2[nH]c(-c3ccccc3F)c(C)c2c1 587640393 CRXLJYVNZOBOBD-LBPRGKRZSA-N 281.374 5.796 0 1 CKAF CC1=CC[C@@]2(C)CC[C@]3(C)CCC(C)(C)CC3=C2CC1 2356326718 YOIRRAMAGAXTPB-PMACEKPBSA-N 272.476 6.430 0 1 CKAF CC1=CCC[C@H](C)CC(=O)[C@@]2(C)CCC(=C(C)C)[C@@H]2CC1 2356659988 AMAPASJFIMKPND-QRFRQXIXSA-N 288.475 5.855 0 1 CKAF C=CC(C)=CC[C@@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C 2356683568 AAWKCAAKYFTATH-WSTZPKSXSA-N 272.476 6.308 0 1 CKAF CC(C)CC/C=C/C/C=C/C/C=C/CCCCC(=O)O 14591915 KGQONBKICZUGHP-HLSJPPGMSA-N 278.436 5.516 0 1 CKAF C=C(Cl)C(=CCl)CCC(Br)=C(C)C 2356662730 DQLQSCIFAZPZCB-UHFFFAOYSA-N 284.024 5.331 0 1 CKAF C[C@@H]1C[C@@]23CC[C@@H]4[C@H](CCCC4(C)C)[C@@H]2CC[C@H]1C3 2356748096 UIXMIBNGPQGJJJ-IYUJOENBSA-N 260.465 5.665 0 1 CKAF C/C=C/c1ccc2oc(-c3ccc(OC)cc3)cc2c1 238778901 LCFUYKXYGSJBDG-ONEGZZNKSA-N 264.324 5.142 0 1 CKAF CCC=CCC=CCC=CCCCCCCCCC(=O)O 2356814994 CNIDZCYLBMSLGW-UHFFFAOYSA-N 292.463 6.051 0 1 CKAF CCCCC=CC=CCCCCCCCCCC(=O)O 2356830279 JGFMXQLVWUGIPI-UHFFFAOYSA-N 280.452 5.885 0 1 CKAF CC1=C[C@]23CC[C@H]1C[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3 238767018 IHPFOQKQHPUQBG-YQXATGRUSA-N 272.476 5.975 0 1 CKAF CC=Cc1ccc(O)c(-c2ccc(OC)c(C=CC)c2)c1 2356682882 YHPOEIHWYRUVKC-UHFFFAOYSA-N 280.367 5.134 0 1 CKAF CC1=C2CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[C@@H]2OC1 140278609 REIZGKBBDMCFBK-FSHOMDOHSA-N 286.459 5.895 0 1 CKAF CCCCC/C=C/C/C=C\CCCCCC(=O)OC 195802210 UEDJSCQXZFTMLQ-LFOHPMNASA-N 266.425 5.193 0 1 CKAF CCCCCc1nc(-c2ccc(SC)cc2)cs1 587924561 CRGNEBRYOHFXIT-UHFFFAOYSA-N 277.458 5.265 0 1 CKAF Clc1ccc2cccc3c2c1[C@@H]1O[C@H]3c2ccccc21 1620012 GRZMPYDBYKGFMD-ZWKOTPCHSA-N 278.738 5.016 0 1 CKAF CC1=C2C[C@]3(C)C(=CC[C@@H]3C(C)C)CC[C@H](C)[C@@H]2CC1 62611371 USSUVFXOPIVVBV-GIPAHHNCSA-N 272.476 6.142 0 1 CKAF in-vitro CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC 166508811 WVVMNHZOUMNOLT-LOYOHVQTSA-N 286.503 7.318 0 1 CKAF C/C(=C\c1nc2cc(C)c(C)cc2[nH]1)C1CCCCC1 587967495 KOKLJNGSQCVNTH-SDNWHVSQSA-N 268.404 5.163 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)(C(=O)O)C=C3CC[C@H]12 2356800558 RCNULRSQHYNWMF-RGCFKVTRSA-N 290.447 5.040 0 1 CKAF CC(C)c1ccccc1Nc1c(Cl)cccc1Cl 13558631 QOVRGUCMXQGRIJ-UHFFFAOYSA-N 280.198 5.860 0 1 CKAF COc1ccc(/C=C/c2ccc(-c3cccs3)s2)cc1 72173293 QMAMVHUSIRHBBL-RMKNXTFCSA-N 298.432 5.656 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3ccccc3Cl)c(O)c2c1 587642138 PFGPSZSDKQGBNM-NSHDSACASA-N 299.801 5.707 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(-c3ccc(C)cn3)c2c1 587643484 FVBACGVSZMXOEE-ZDUSSCGKSA-N 278.399 5.360 0 1 CKAF CC1=CCC[C@]2(C)CC[C@@H]3[C@H]([C@H]12)[C@@H](C(C)C)CC[C@]3(C)O 1857618310 KVAWTSDRVQAUTI-CPPNMTBBSA-N 290.491 5.192 0 1 CKAF CC(C)=CCCC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1 2356389516 YGPABMQZQTXEOE-UXHICEINSA-N 290.491 5.957 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C)CCC[C@](C)(O)[C@H]2C1 2356652924 UYRRKQWBZAFENB-FYQPLNBISA-N 290.491 5.647 0 1 CKAF CC(C)=CCC=C(C)[C@]1(C)CC[C@@]2(C)[C@@H]1[C@@H]1[C@@H](C)CC[C@H]12 2356667068 SHNCISVMNQCDHY-KVDGJZSYSA-N 286.503 6.388 0 1 CKAF C/C1=C/CC[C@](C)(O)/C=C/[C@@H](C(C)C)CC/C(C)=C\CC1 13384873 YAPXSYXFLHDPCK-DOXGGRTDSA-N 290.491 5.813 0 1 CKAF Clc1ccc(-c2nc(-c3c[nH]c4ccccc34)co2)cc1 49049344 HUHLAWHEJRMVTD-UHFFFAOYSA-N 294.741 5.143 0 1 CKAF Fc1ccc(/C=C/c2ccc(-c3cccs3)s2)cc1 72173482 VGZCUDLYWTVZGL-VMPITWQZSA-N 286.396 5.786 0 1 CKAF C/C1=C/C[C@H](C(C)(C)O)CC/C(C)=C/CC/C(C)=C/CC1 238742883 ZJWQYSDAWSDJRA-BGTRTWAESA-N 290.491 5.957 0 1 CKAF Cc1ccc(SCc2nc3cc(C)cc(C)c3[nH]2)c(C)c1 586965159 SGHXOKKFIGHEJO-UHFFFAOYSA-N 296.439 5.089 0 1 CKAF Cc1cc(C)cc(Nc2cccc3oc4ccccc4c23)c1 1772651678 BIFGQEQOIXGPEI-UHFFFAOYSA-N 287.362 5.946 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@](C)(O)[C@]23CC[C@H](C)[C@@H]2[C@H]13 2356604914 KMUHONVEBQHEJB-CFSBILQPSA-N 288.475 5.112 0 1 CKAF CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCc1ccoc1 5758660 CHZUUUHGNBICAM-RTBURBONSA-N 292.507 6.871 0 1 CKAF biogenic CCC1=Nc2ccc(Cl)cc2C[C@@H](c2ccccc2)N1C 100889512 OVTCXMVWHLRXEG-KRWDZBQOSA-N 298.817 5.009 0 1 CKAF C/C1=C\[C@H](O)C/C(C)=C/C[C@]2(C)CCC(C(C)C)=C2CC1 211441840 JMABOHOFIQCYCW-WIRPPKRRSA-N 288.475 5.567 0 1 CKAF CCCCC/C=C\C/C=C/C/C=C\CCCCC(=O)O 13507528 VZCCETWTMQHEPK-XQYVMNDBSA-N 278.436 5.661 0 1 CKAF CCc1ccc(-c2nc3c(Cl)cccc3[nH]2)cc1CC 586881777 YXUPFPXMWWQIOM-UHFFFAOYSA-N 284.790 5.008 0 1 CKAF CCc1c(-c2ccccn2)[nH]c2ccc([C@H](C)CC)cc12 587643953 LJHZIYUMTPEMQZ-CYBMUJFWSA-N 278.399 5.306 0 1 CKAF Cc1cc(Cl)cc2nc(CC3CCC(C)(C)CC3)[nH]c12 587961909 HBHIWZRLYNRMCL-UHFFFAOYSA-N 290.838 5.284 0 1 CKAF Cc1cc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2cc1C 587968001 REXRHSLDQNDTQI-UHFFFAOYSA-N 292.426 5.019 0 1 CKAF CC1=CCCC(C)=CC[C@]2(C)CC[C@H](C(C)(C)O)C2=CC1 2356384560 LIDNYEAQLIMSSU-FXAWDEMLSA-N 288.475 5.567 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@H](O)[C@]3(C)CC[C@@]12C3 1629875 REGKTWSAENSCPF-BRMIGGSTSA-N 290.491 5.170 0 1 CKAF CCCC[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@H]2CC[C@@H]1N2C 26839973 MYPAVDHBHPXWIV-XDNAFOTISA-N 291.866 5.097 0 1 CKAF C[C@H]1CC=C[C@](C)([C@H]2CCC[C@@H](Cc3cccc(O)c3)C2)C1 85543644 HNAGDJPHWBGALD-VKRLORBYSA-N 298.470 5.734 0 1 CKAF biogenic,in-vitro CC12C[C@@H]3CC(N4CCCCC4)(C[C@@H](C1)c1ccccc13)C2 102923533 LOOBBIDROCWPQO-FBIZOPLVSA-N 295.470 5.076 0 1 CKAF CS[C@@H](c1ccccc1)c1c[nH]c2ccc(Cl)cc12 653730528 OJVUSIBWVPYUIY-INIZCTEOSA-N 287.815 5.274 0 1 CKAF CC1=CCCC(C)=CC[C@@H](C(C)C)CCC(C)=CCC1 2356368397 OKMQTAYLLFRHKE-HXUWFJFHSA-N 274.492 6.842 0 1 CKAF CCCCC=CCCCCC[C@H](C)CCCCC(=O)O 2356578979 MSMHAJYRIOTSSP-KRWDZBQOSA-N 282.468 5.964 0 1 CKAF CC[C@@H](C)CCCC=CCCCCCCCC(=O)O 2356619534 JSOOUDKFWVPPEF-MRXNPFEDSA-N 268.441 5.574 0 1 CKAF CCCc1ccccc1Nc1c(Cl)cccc1Cl 13558632 NJQHNEBNHVPZAF-UHFFFAOYSA-N 280.198 5.690 0 1 CKAF CCCC/C=C\CCCCC[C@H](C)CCCCC(=O)O 39173662 MSMHAJYRIOTSSP-TUYSUELWSA-N 282.468 5.964 0 1 CKAF C/C1=C/C=C(\C(C)C)[C@@H](O)C/C(C)=C/CC/C(C)=C/CC1 141052299 YADVRLOQIWILGX-SKYRSHBHSA-N 288.475 5.733 0 1 CKAF CC[C@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@@H]21 200788297 PUDXGOVZWHVKLQ-DOIPELPJSA-N 286.503 6.532 0 1 CKAF FC(F)(F)c1cccc(-c2cc3c4c(cccc4n2)CC3)c1 587210200 JJSQJNFXFDSMPK-UHFFFAOYSA-N 299.295 5.019 0 1 CKAF CCC(CC)c1nc(-c2ccc(SC)cc2)cs1 587924788 JACCZONBBWFQOB-UHFFFAOYSA-N 277.458 5.436 0 1 CKAF CC(=CCCc1ccoc1)CC=C1[C@@H](C)CCCC1(C)C 2356655126 YJTHRUZPBKMYIC-KRWDZBQOSA-N 286.459 6.321 0 1 CKAF C=CC(C)=CC[C@@H]1C(CO)=CC[C@@H]2C(C)(C)CCC[C@]12C 2356680403 HVPMHEDWSXRPRS-QWFCFKBJSA-N 288.475 5.280 0 1 CKAF CCCCCC[C@H](C)CCCCC[C@@H](C)CCCC 59105113 SHRABZPQLACWEN-OALUTQOASA-N 268.529 7.370 0 1 CKAF CCCc1c(-c2ccc(Cl)cc2)[nH]c2cc(F)ccc12 587633192 UIUVGPJAANKILC-UHFFFAOYSA-N 287.765 5.580 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(C(F)(F)F)c2c1 587641626 NSOLCMDQYJWHDT-QMMMGPOBSA-N 255.283 5.009 0 1 CKAF CC1=CC[C@H]2[C@@H]3[C@H](C(C)C)CC[C@H](C)[C@@]34CC[C@@]2(C)[C@@H]14 2356326657 XZXQKVKQRPCDPA-INCXTXFYSA-N 272.476 5.687 0 1 CKAF CC1=CCCC(C)=CC[C@@]2(C)CC[C@H](C(C)(C)O)C2=CC1 2356384561 LIDNYEAQLIMSSU-PXNSSMCTSA-N 288.475 5.567 0 1 CKAF c1ccc2sc(-c3cc4c5c(cccc5n3)CC4)cc2c1 587361056 RAHYQYWHGVYWRS-UHFFFAOYSA-N 287.387 5.215 0 1 CKAF CCCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1 28224054 ZKNQTVGJMYWLBT-VAWYXSNFSA-N 288.414 5.098 0 1 CKAF Cc1cc(C)c(Nc2ccc(Cl)c(F)c2)c(C)c1 653835845 GXOMRVTZESPVKV-UHFFFAOYSA-N 263.743 5.148 0 1 CKAF CCCC=CCC=CCCCCCCCC(=O)O 2356517730 RVEKLXYYCHAMDF-UHFFFAOYSA-N 252.398 5.104 0 1 CKAF CCC=Cc1c(C)c2c(c3[nH]ccc13)[C@@H](C)C[C@@H]2C 2356702870 YGJOTNUEIJGQSG-RYUDHWBXSA-N 253.389 5.510 0 1 CKAF CCC(=O)[C@H](C)[C@H](O)C(C)=C[C@H](C)C[C@H](C)C[C@@H](C)CC 2356830070 JDUUHERPMQGVSX-WCUVPALXSA-N 296.495 5.007 0 1 CKAF CC(C)CCC[C@H](C)CCC[C@@H](C)CCC(=O)O 5758915 FUYCAQNCWDAOLQ-LSDHHAIUSA-N 256.430 5.120 0 1 CKAF endogenous,in-man CCc1cc(O)ccc1[C@H](C)[C@@H](C)c1ccc(O)cc1CC 27888682 NXUFZQXFEWDGDQ-ZIAGYGMSSA-N 298.426 5.130 0 1 CKAF Cc1c(-c2ccc(F)cc2F)[nH]c2cc(Cl)c(F)cc12 587629702 YEWDNOZQECRZOS-UHFFFAOYSA-N 295.691 5.214 0 1 CKAF CCCCCC=C[C@@H](C)CCCCCCCC(=O)OC 2356307317 RRXYIXLYNRBVAH-QGZVFWFLSA-N 282.468 5.663 0 1 CKAF CC1=CC[C@]2(C)CC(=O)C(=C(C)C)[C@H]2CCC(C)=CCC1 1650809 YETBHHZORHIONL-YLJYHZDGSA-N 286.459 5.775 0 1 CKAF biogenic CCCCCCC(CCCCCC)CCC(=O)O 33820267 AZHXWUMGGSQNGZ-UHFFFAOYSA-N 256.430 5.408 0 1 CKAF C=C/C(C)=C/C[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 33939448 ZAZVCYBIABTSJR-FMIDRNAOSA-N 290.491 5.502 0 1 CKAF biogenic Cc1ccc(/C=C/c2ccc(Cl)cc2Cl)cc1 103290757 LFABVKFQPSLSHK-VOTSOKGWSA-N 263.167 5.472 0 1 CKAF C/C(=C/c1nc2cc(C)c(Cl)cc2[nH]1)C1CCCCC1 587969271 XNFWQZLNZQUPCE-LUAWRHEFSA-N 288.822 5.508 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@@]2(C)CC=C(C)CC[C@@H]12 2356504133 FUOLWDALQQTTKB-SLFFLAALSA-N 272.476 6.452 0 1 CKAF Cc1ccc([C@@H]2Cc3[nH]c4ccc(F)cc4c3S2)cc1 43017641 BDZMTVKRGBHHMF-INIZCTEOSA-N 283.371 5.005 0 1 CKAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3ccc(Cl)cc3[nH]2)C1 587969721 VBENLJDNSIYQRQ-GHMZBOCLSA-N 276.811 5.146 0 1 CKAF C1=C(CCCCCc2ccccc2)COc2ccccc21 1772620583 SLPPEYMFERLINB-UHFFFAOYSA-N 278.395 5.266 0 1 CKAF Cc1c2c(cc3occc13)[C@]1(C)CCCC(C)(C)[C@@H]1CC2 2356667824 QWTSMPKFTJSMFD-ICSRJNTNSA-N 282.427 5.771 0 1 CKAF CC[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CCCC3(C)C)C1 231177596 CZEZFPXHDTYEBI-VYMYIBDJSA-N 276.508 6.445 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(Cc3ccc(F)cc3)c(O)c2c1 587640458 DOXLBQJREZEWLY-GFCCVEGCSA-N 297.373 5.117 0 1 CKAF CC1=CCC[C@@]2(C)CC[C@@H](C(C)=CC=CC(C)(C)O)C[C@H]12 2356803193 WUYSCLIAAVUORQ-GGPKGHCWSA-N 288.475 5.423 0 1 CKAF CCCCC/C=C\CCCCCCCCOC(C)=O 14639230 HMLSEFMTRSQXGM-FPLPWBNLSA-N 268.441 5.417 0 1 CKAF C/C=C(\C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12 69482188 NWHCIOBHIJTONU-RSBJXSAISA-N 274.492 6.532 0 1 CKAF biogenic,in-vitro C/C=C(C)\C=C\C[C@H](C)CC/C=C(\C)CCC=C(C)C 136502533 CTWXWPULAJHYOJ-PGAMAHNZSA-N 274.492 7.008 0 1 CKAF CC(C)=CCC[C@@H](C)[C@H]1/C=C\[C@@](C)(O)CC/C=C(/C)CC1 238731706 QJEFVGHQTVXCQD-OFZAGVCCSA-N 290.491 5.813 0 1 CKAF C/C=C/c1ccc2oc(-c3ccc(OC)cc3OC)cc2c1 238744505 DIOUMFOJMGVIPQ-SNAWJCMRSA-N 294.350 5.150 0 1 CKAF CC[C@H](C)CCCCCCCCC[C@@H](C)C(=O)OC 2356716736 WKXTUYWETYBSEX-JKSUJKDBSA-N 270.457 5.353 0 1 CKAF c1ccc(-c2c[nH]c3cccc(C4CCCCC4)c23)cc1 96018592 RJYQSWIYPBQGOH-UHFFFAOYSA-N 275.395 5.883 0 3 CKAF CC[C@@H](C)CCCCCCCCCCCCCCCO 90730109 OZIRXBOVLMZHDU-LJQANCHMSA-N 284.528 6.486 0 1 CKAF in-vitro Cc1[nH]c2c(C)cc(Cl)cc2c1Cc1ccccc1F 587624109 CXKPAZSPZMOKMQ-UHFFFAOYSA-N 287.765 5.168 0 1 CKAF CCCCCC[C@]12N[C@H](Cc3ccccc31)c1ccccc12 26016519 AQMOWXBEYOPHHS-RTWAWAEBSA-N 291.438 5.101 0 1 CKAF CC(C)=CCC[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587524059 MVTAEASMXZLRAS-FQEVSTJZSA-N 298.426 5.036 0 1 CKAF CC(=O)OCC[C@@H](C)CCC=C(C)CCC=C(C)C 2356412943 IAKSWXAQVICMSZ-INIZCTEOSA-N 266.425 5.049 0 1 CKAF CC[C@H](C)CCC=CC(C)=C[C@@H](C)CC=CC=CC(=O)O 2356677379 AHLLEVZDNYBWMJ-IRXDYDNUSA-N 290.447 5.538 0 1 CKAF Clc1cc2cc(-c3ccsc3)cnc2cc1Cl 13737709 KNQSFKNTYMKKOR-UHFFFAOYSA-N 280.179 5.270 0 1 CKAF in-vivo COc1ccc(/C=C\c2cc(OC)c3ccsc3c2)cc1 40393843 VRYYBTXEELSSGB-ARJAWSKDSA-N 296.391 5.089 0 1 CKAF CC(C)c1ccc2c(c1)CC[C@H]1C(C)(C)CCC[C@@]21C 62611995 QUUCYKKMFLJLFS-ICSRJNTNSA-N 270.460 5.840 0 1 CKAF Cc1c(-c2cccc(F)c2F)[nH]c2ccc(F)c(Cl)c12 587629365 MKNHRHNCDHBPRS-UHFFFAOYSA-N 295.691 5.214 0 1 CKAF CC(C)(C)c1ccc2nc(CC3CCCCCC3)[nH]c2c1 587960290 HJKGTJCKYKRZCE-UHFFFAOYSA-N 284.447 5.373 0 1 CKAF CC[C@@H](C)CCCCC=CCCCCCCCO 2356387374 QRFJDYPDABYWFH-QGZVFWFLSA-N 254.458 5.482 0 1 CKAF Fc1ccc(CN2[CH]C=Cc3c2ccc2ccccc32)cc1 2356849056 DLDVOJYIYXIVRG-UHFFFAOYSA-N 288.345 5.174 0 1 CKAF Cc1cccc(C=C2c3ccccc3C(=O)c3ccccc32)c1 27708917 IFSYBFGSOUOQMI-UHFFFAOYSA-N 296.369 5.128 0 1 CKAF CC(C)CCC(=CCCCC(=O)O)CCC(C)C 33820259 KELKYPRDCHFVOX-UHFFFAOYSA-N 254.414 5.040 0 1 CKAF Cc1cccc(C)c1Nc1cccc(-c2nc(C)c(C)[nH]2)c1 45355171 PIVZSJCQGPRIOE-UHFFFAOYSA-N 291.398 5.054 0 1 CKAF CCC/C(=C/Cl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biogenic CC(C)c1cc2c(cc1O)[C@@]1(C)CC=CC(C)(C)[C@H]1CC2 2356429874 KNFQFMAXIWUYSL-UYAOXDASSA-N 284.443 5.322 0 1 CKAF CC(C)=C[C@@H]1C=C(C)[C@@H]2CC[C@H](C)[C@@H]3CC=C(C)[C@@H]1[C@@H]32 2356630922 KFTGEVGFJUPPJS-UIOLOWFJSA-N 270.460 5.773 0 1 CKAF C[C@H]1Cc2nc3cccc4c3c(c2[C@H](c2ccccc2)C1)CC4 587216111 ZNQQKMMDOXFRQO-KDOFPFPSSA-N 299.417 5.048 0 1 CKAF C=CC(C)=CC[C@@H](C)C=C(C)C=C(C)C=CC=CC(=O)O 2356621221 SKOXKKRJJGFOTR-QGZVFWFLSA-N 286.415 5.235 0 1 CKAF CCCCCCC1c2ccc(O)cc2Oc2cc(O)ccc21 205016152 JWQAIVZHKYHNTD-UHFFFAOYSA-N 298.382 5.306 0 1 CKAF CCCC/C=C\C/C=C/C/C=C\C=C/CCCC(=O)O 238780071 ZEVMIZQHKILAPM-OXPCOYKPSA-N 276.420 5.437 0 1 CKAF CC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C1=C(C)C[C@@](C)(O)O1 299816585 HBTWRDZVMBFOOH-LSJHOSEGSA-N 294.479 5.434 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C)c(N3CCCC[C@H]3C)c2c1 587642644 NXWDSMIQGKCZLC-ZIAGYGMSSA-N 284.447 5.369 0 1 CKAF CCc1ccc2nc(/C=C(/C)C3CCCCC3)[nH]c2c1 587967749 MEYZNCCVBUYYER-QBFSEMIESA-N 268.404 5.109 0 1 CKAF FC(F)(F)c1ccc(/C=C/c2ccc3ccccc3c2)cc1 43967947 GDOLQRGFTRQGCK-AATRIKPKSA-N 298.307 6.029 0 1 CKAF CC(C)CCCCC=CCCC=CCCCC(=O)O 2356540549 BTKDNNVRSPSPKK-UHFFFAOYSA-N 266.425 5.350 0 1 CKAF C[C@@H]1CC[C@@H]2[C@H]3[C@H]4[C@@](C)(CCC[C@]4(C)C[C@@]2(C)O)CC[C@H]13 2356712875 QMUQTWJCAUSPCE-QXKDGONPSA-N 290.491 5.026 0 1 CKAF CC/C(C)=C(\N)c1c(C)[nH]c2ccc([C@H](C)CC)cc12 587643825 XOGDKICZEAZURJ-ZJUCDATASA-N 270.420 5.090 0 1 CKAF CC1=C[C@@H](c2occc2C)C[C@@](C)(C=Cc2occc2C)C1 2356472525 ZZKYIXZFKUGPRI-XLIONFOSSA-N 296.410 6.033 0 1 CKAF C[C@@H]1C(=CCO)CC[C@@H]2[C@@H]1CC[C@@H]1C(C)(C)CCC[C@]21C 2356537453 SUOAJIGEPHEMQV-JQLJIJSLSA-N 290.491 5.194 0 1 CKAF Cc1ccc2oc(=S)n(Cc3ccccc3)c(=S)c2c1 53246992 RMBYDYLKGGFOCV-UHFFFAOYSA-N 299.420 5.050 0 1 CKAF COc1ccc2c(c1)c1ccccc1n2C1CCCCCC1 209757444 TYGPVPWSZYTKBD-UHFFFAOYSA-N 293.410 5.698 0 3 CKAF CCCCC[C@@H](O)c1cccc(/C=C/c2ccccc2)c1 25987294 SVDHVCQBIRLIRP-DAMWEWLOSA-N 280.411 5.471 0 1 CKAF C/C=C\CC/C(C)=C/CC[C@@H](C)OC(=O)OCC(C)C 27736150 VJANICGJTNTLEJ-OWPHVPCWSA-N 282.424 5.267 0 1 CKAF Clc1ccc(-c2ccc3ccccc3n2)c(Cl)c1 199356560 SQCMINXNCCSJNF-UHFFFAOYSA-N 274.150 5.209 0 1 CKAF Cc1cc2nc(CCCC3CCCCC3)[nH]c2cc1C 299839957 UDGCAWSRDGDVQH-UHFFFAOYSA-N 270.420 5.083 0 1 CKAF CCCCC1CCC(c2nc3c(Cl)ccnc3[nH]2)CC1 586891476 RDAHBVXQMCYQJT-UHFFFAOYSA-N 291.826 5.075 0 1 CKAF Cc1ccc(C)c(Nc2ccnc3cc(Cl)ccc23)c1 1772620702 BBHVZPHAPCXHNI-UHFFFAOYSA-N 282.774 5.249 0 1 CKAF CC1=C2CC[C@H](C)[C@]23C[C@]2(C)CCC(C)(C)[C@H]2[C@H]3CC1 2356433827 WFXPJSKWJXCYJM-OJXKADHTSA-N 272.476 5.975 0 1 CKAF CC(C)CCC[C@@H](C)CCC[C@H](C)CCCc1ccoc1 5758693 CHZUUUHGNBICAM-MOPGFXCFSA-N 292.507 6.871 0 1 CKAF biogenic CC1=CC(C)(C)Nc2ccc(-c3cc(F)cc(F)c3)cc21 13780966 XFRVMTJXAGNUEA-UHFFFAOYSA-N 285.337 5.239 0 1 CKAF CC(C)C1=CC2=CC[C@@H]3C(C)(C)C[C@H](O)C[C@@]3(C)[C@@H]2CC1 14410332 JHWYFAXNJHKIRO-XFKSJGNHSA-N 288.475 5.112 0 1 CKAF CCC[C@@H](C)CCCCC[C@@H](C)CCCC(C)=O 15120866 VMRHXPSMLGLNCM-HZPDHXFCSA-N 254.458 5.769 0 1 CKAF COc1cccc(/C=C\c2ccc3ccccc3c2)c1 28111959 TUMXHCSZEOKCNP-KTKRTIGZSA-N 260.336 5.019 0 1 CKAF CCCCC/C=C/C/C=C/CCCCCCCCC(=O)O 33822152 FLYBGKXSHCVONZ-AVQMFFATSA-N 294.479 6.275 0 1 CKAF CC[C@H](C)CC/C=C\C/C=C\CCCCCCCC(=O)O 168860297 DHIGOOLAUAATJD-RZYMHACSSA-N 294.479 6.131 0 1 CKAF CC(=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C 14610858 JJTXQCMHUFFVOF-RIYZIHGNSA-N 262.437 5.609 0 1 CKAF CCCCC/C=C\C=C1\O[C@H]1CCCCCCCC(=O)O 59206678 LVVCDOSOKGYQFY-YFVSNAIYSA-N 294.435 5.221 0 1 CKAF in-vitro C/C=C(/C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12 69482190 NWHCIOBHIJTONU-BBYQRLDHSA-N 274.492 6.532 0 1 CKAF biogenic,in-vitro CC(=CCO)CC[C@@H]1[C@H](C)CC[C@H]2C(C)(C)CCC[C@]21C 2356302396 ULYORUOZDMSXIJ-XSYGEPLQSA-N 292.507 5.584 0 1 CKAF Cc1sc2c(C)c(Nc3ccccn3)cc(C)c2c1C 43120803 SOWKYIHYBBKMFT-UHFFFAOYSA-N 282.412 5.274 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@@]3(C)O 96061876 ODCPNBCPLWJVQI-AEVHBADWSA-N 290.491 5.170 0 1 CKAF in-vitro CSc1ccc2c(c1)Sc1cc3ccccc3nc1N2 96905920 LSCYANUFIJKQJW-UHFFFAOYSA-N 296.420 5.165 0 1 CKAF C/C1=C/C[C@@]2(C)CC[C@H](C(C)(C)O)[C@@H]2CC/C(C)=C\CC1 169340244 OEBBSSBZPLXOHC-SWOHYBNDSA-N 290.491 5.647 0 1 CKAF CC(C)(O)/C1=C/C=C/CCCCCCCCCC1 5713272 ZGSAVJYRIRRUMZ-PQSJUVMFSA-N 250.426 5.155 0 1 CKAF CC(C)c1ccc2c(c1)C(=O)C[C@H]1C(C)(C)CCC[C@]21C 13302896 ISHVJVXYPLFKAL-AZUAARDMSA-N 284.443 5.480 0 1 CKAF in-vitro COc1c(CC=C(C)C)c(C)cc2c1[nH]c1ccccc12 13399042 HSDAFZOPPJXAEX-UHFFFAOYSA-N 279.383 5.147 0 1 CKAF C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC=C2F 58587376 HSWWSHHMOXEXMT-KVGGFXGBSA-N 290.422 5.062 0 1 CKAF CC(C=C[C@@H]1C(C)=CCCC1(C)C)=CC=CC(C)=CCO 2356533426 DPRNENKPXAZQBI-LJQANCHMSA-N 286.459 5.366 0 1 CKAF COc1ccc(Nc2cc3sc(C)c(C)c3cc2C)cc1 28392779 VEWZEQUYNZFLCZ-UHFFFAOYSA-N 297.423 5.579 0 1 CKAF CC(C)(C)C[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCCN1 35090420 DLVMQSXQUZPAKP-HOTGVXAUSA-N 279.855 5.002 0 1 CKAF CCCCC/C=C\[C@@H](O)CCCCCCCCCC(=O)O 90427683 ONAMALXVRDKFRJ-VWILAXROSA-N 298.467 5.079 0 1 CKAF CC1=CCC[C@@H](C)C=C[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CC1 254015238 DPKKEAURYKNYJG-XSYGEPLQSA-N 290.491 5.502 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3cc(F)cc(F)c3)c(C)c2c1 587643088 REZFJUNFXFADGW-NSHDSACASA-N 299.364 5.935 0 1 CKAF CC1=CC/C=C(/C)CC[C@H]2C(C)(C)[C@@H](C=C1)CC[C@]2(C)O 1772648260 DQIFKVCQNNEBEN-YCZVGGAJSA-N 288.475 5.423 0 1 CKAF CCCCC[C@@H](c1ccc(Cl)cc1)[C@H]1CCCCN1 35090408 PAZWPXLTYQROKI-DLBZAZTESA-N 279.855 5.146 0 1 CKAF in-vivo CC/C=C\C=C/CCCCCCCCCC(=O)OCC 35874343 IBKYPQHBQFSHTB-ISTTXYCBSA-N 280.452 5.583 0 1 CKAF OCCCCCCCC[C@H]1CC[C@H]2[C@@H]3[C@H]4CC[C@H]4[C@H]3[C@@H]2C1 231931970 ZUEUBOPHBYHSPF-UQEPQNNOSA-N 290.491 5.028 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@H]1C[C@H]3C[C@]12CC[C@]3(C)O 238741330 ODCPNBCPLWJVQI-JFVPRCSHSA-N 290.491 5.170 0 1 CKAF CC(C)c1cc2c(cc1O)[C@]1(C)CCCC(C)(C)C1=CC2 13302021 WCEJGDDNAALKSS-FQEVSTJZSA-N 284.443 5.466 0 1 CKAF biogenic,in-vitro CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccc(Cl)cc1C3 24611196 YMCRFHPNNNQNKO-UHFFFAOYSA-N 295.813 5.519 0 1 CKAF CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]1C(C)(C)CCC[C@]21C 62612006 ASPVQUYRFYUDSC-NLWGTHIKSA-N 272.476 6.142 0 1 CKAF in-vitro CC1=C[C@]23CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2CC[C@H]1C3 138087837 DQUHDYWUEKWRLN-GCLMUHHRSA-N 272.476 5.975 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(-c3ccc(F)cc3)c2c1 587640395 CSHUOLAOGYRMSC-LBPRGKRZSA-N 281.374 5.796 0 1 CKAF CC=CC=CCCCCCCCCCCCCC(=O)OC 2356571693 ZILRQSBQUHWCBR-UHFFFAOYSA-N 294.479 5.973 0 1 CKAF CC1(C)CCC[C@]2(C)[C@@H]3CC[C@@](C)(C(=O)O)C=C3CC[C@H]12 2356800556 RCNULRSQHYNWMF-OHDICMOHSA-N 290.447 5.040 0 1 CKAF CC/C=C/C=C/C=C/C=C/CCCCOC(=O)CC(C)C 238779419 WJYSTTNGGAMFLF-AQPMYLLTSA-N 290.447 5.381 0 1 CKAF C1=C(c2nc3ccc(Sc4ccccc4)cc3[nH]2)CCC1 586883484 KIYWUKGWVUOAED-UHFFFAOYSA-N 292.407 5.281 0 1 CKAF CC[C@H](C)CCC=CCC=CCCCCCCCC(=O)O 2356632062 DHIGOOLAUAATJD-SFHVURJKSA-N 294.479 6.131 0 1 CKAF CCCC/C=C/CCCCCCCCCCCC(=O)OC 14616347 OPLQDSJPOHPOSZ-VOTSOKGWSA-N 296.495 6.197 0 1 CKAF CC[C@@H](c1cc(O)ccc1C)[C@@H](CC)c1cc(O)ccc1C 27655576 FCOAABPFTBCPDG-QZTJIDSGSA-N 298.426 5.402 0 1 CKAF Clc1ccc2[nH]cc(CCc3c[nH]c4ccccc34)c2c1 36451393 KBSXWAVEQKPOAM-UHFFFAOYSA-N 294.785 5.088 0 1 CKAF CNCCC[C@]12CC[C@H](C3=C1CCCC3)[C@H]1CCCC[C@@H]12 72140836 DFUWJGIKQNINNF-WBQJQJEBSA-N 287.491 5.073 0 1 CKAF CC1(C)CCC[C@]2(C)[C@H]1CC[C@]13C[C@H](CC[C@@H]12)[C@@](C)(O)C3 85615624 FZSRMADKTOBCNT-YANDEMMWSA-N 290.491 5.170 0 1 CKAF in-man C[C@@H]1CCC2=C3C[C@]4(C)CCC(C)(C)[C@@H]4[C@H]3CC[C@]21C 2356854273 RNFNEBCHHXUETQ-KYRADNFISA-N 272.476 5.975 0 1 CKAF CC(C)(C)c1cc(C(C)(C)C)c2sc(=S)oc2c1O 1863818 DDCROOLEUJDVKN-UHFFFAOYSA-N 296.457 5.524 0 1 CKAF CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCC[C@H](C)CC 29312674 SAOGWPGXEZQDLG-GDNKDXRPSA-N 280.452 5.295 0 1 CKAF C[C@@H]1C[C@@]23CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2CC[C@@H]1C3 202076763 IVZWRQBQDVHDNG-WRPXMVFYSA-N 274.492 6.055 0 1 CKAF CSc1ccc(N(C)c2cc(C)nc3ccccc23)cc1 1857636143 UFXMOCFHIFAODP-UHFFFAOYSA-N 294.423 5.033 0 1 CKAF C/C=C/CCCCCCCCCCCCCCC(=O)OC 12153159 NJOFCKBMWIDUGP-ONEGZZNKSA-N 296.495 6.197 0 1 CKAF CC1(C)CCC[C@]2(C)[C@@H]([C@@H](O)c3ccccc3)[C@H]3CC[C@@H]2[C@H]31 28645693 FGZVLGOUUPQOAB-SIFVSHMBSA-N 298.470 5.209 0 1 CKAF C[C@H]1C[C@@H]2C[C@@H](C)C[C@H]2[C@H]2[C@H](C)C[C@@H]3[C@H]([C@@H]2C1)C3(C)C 64624297 CGVXVPQJMYMMIH-HKDZDBKOSA-N 274.492 5.623 0 1 CKAF in-vitro CCC[C@@H](c1nc2ccc(C(C)(C)C)cc2[nH]1)C(C)C 587956560 SVWDCMUSDXFFHT-CQSZACIVSA-N 272.436 5.400 0 1 CKAF CC=C(C)C=CC[C@H](C)CCC[C@@H](C)CCCC(C)C 2356563291 VQQYVFHLBANXKS-PMACEKPBSA-N 278.524 7.168 0 1 CKAF Cc1ccc(-c2ccc3occ(-c4ccc(F)cc4)c3c2)o1 45286997 QRSFTXAQTCFHKT-UHFFFAOYSA-N 292.309 5.807 0 1 CKAF C=Cc1c(-c2ccccc2)cnc2[nH]c3ccccc3c12 13214482 ROLHPJCFNDUCCY-UHFFFAOYSA-N 270.335 5.026 0 1 CKAF CCc1c(C)ccc2c1[C@@H](O)C[C@H]1C(C)(C)CCC[C@]21C 13399965 QIUJMGGQTRHESK-ABSDTBQOSA-N 286.459 5.079 0 1 CKAF CN1CCCC[C@H]1CC(C1CCCCC1)C1CCCCC1 27764402 MTRCPMSCTPJROI-IBGZPJMESA-N 291.523 5.638 0 1 CKAF Cc1ccccc1-c1cc2c(c3c1ccn3C)[C@@H]1CC[C@H]2C1 95570702 ISRWIFCDUHHVOO-LSDHHAIUSA-N 287.406 5.518 0 1 CKAF CC(C)(C)c1ccc2nc(/C=C\c3ccsc3)[nH]c2c1 587025714 NFUINDZHHCPTRX-DAXSKMNVSA-N 282.412 5.092 0 1 CKAF Cc1cc(Cl)cc2c(-c3ccccn3)c(C(C)(C)C)[nH]c12 587626210 DXDVAEQHJJOFLN-UHFFFAOYSA-N 298.817 5.489 0 1 CKAF O=Nc1c(-c2ccccc2)[nH]c2cc(Cl)c(F)cc12 587631235 YGVKKPDAYIAHOE-UHFFFAOYSA-N 274.682 5.025 0 1 CKAF CCCCC=CCCCC(=O)CCCCCCCC(=O)O 2356443562 OVRTWMXZJDPGEQ-UHFFFAOYSA-N 296.451 5.288 0 1 CKAF COC(=O)C=C(C)CC[C@@H]1CCC[C@@H]2[C@H](C)CCC[C@@]12C 2356625791 ZSKBFNZUYWDEOK-NTDBWNAOSA-N 292.463 5.129 0 1 CKAF C/C1=C/C=C(\C(C)C)CC/C(C)=C/CC[C@@H](C)CC(=O)C1 145490511 YUNYFWSRJFQWRJ-IWQXPZBLSA-N 288.475 6.021 0 1 CKAF CC1=CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@@H](O)C2 2356602621 GVJGJZOHUQUEBW-FOGBYNIYSA-N 288.475 5.256 0 1 CKAF Fc1cccc(CN2[CH]C=Cc3c2ccc2ccccc32)c1 2356828264 NXMXMPVWETYFQN-UHFFFAOYSA-N 288.345 5.174 0 1 CKAF CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC(=O)O 5758641 FUYCAQNCWDAOLQ-HUUCEWRRSA-N 256.430 5.120 0 1 CKAF endogenous,in-man C[C@@H]1CC=C[C@]2(CCC[C@H]3CCC4(CCCC4)C[C@@H]32)C1 2356411789 ZCVDPHAWNHYDHU-LXZJYRNTSA-N 272.476 6.120 0 1 CKAF CCCCC=CCCCCCCCCC[C@@H](C)OC(C)=O 2356533562 KJLQAGXPUMGKSW-GOSISDBHSA-N 296.495 6.195 0 1 CKAF ClC(=Cc1ccccc1)c1ccc2c3c(cccc13)CC2 2356580760 YGHHDQZGTTZENI-UHFFFAOYSA-N 290.793 5.675 0 1 CKAF CC(=CC(=O)O)CC[C@@H]1CCC[C@@H]2[C@@H](C)CCC[C@]12C 2356581943 QQPOPKOZBMEWKE-LISAXSMJSA-N 278.436 5.040 0 1 CKAF CCC=CCCC=CC=CCCCCCCCC(=O)O 2356660963 WTMLOMJSCCOUNI-UHFFFAOYSA-N 278.436 5.661 0 1 CKAF CC[C@H](C)CCC[C@H]1C[C@@H]1CCCCCCC(=O)O 2356787033 BERJXNNKKFPJIO-JYJNAYRXSA-N 268.441 5.264 0 1 CKAF Cc1cccc(-c2cc3c(N=O)c4ccccc4c-3[nH]n2)c1 101759501 LFQIWDULQKZQBD-UHFFFAOYSA-N 287.322 5.041 0 1 CKAF Oc1ccc2cc1Oc1ccc(cc1)C/C=C\CCCC2 169313672 HZMOTQZRBLIHHA-RQOWECAXSA-N 280.367 5.010 0 1 CKAF CCC=C[C@H](CC)C[C@H](C=C(C=CC(=O)O)CC)CC 2356506567 MLIZDIZAMVPOLA-DOTOQJQBSA-N 278.436 5.372 0 1 CKAF CC1(C)CCCN(CCC[C@H]2CCCc3ccccc32)C1 13781279 WZYRYJHESPHQHL-GOSISDBHSA-N 285.475 5.009 0 1 CKAF CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(O)cc(C)cc21 72178302 WQVJUBFKFCDYDQ-BBWFWOEESA-N 286.459 6.064 0 1 CKAF CCCCC1CCC(c2nc3c(C)ccc(C)c3[nH]2)CC1 586893242 WZVVJAFJTXDAAW-UHFFFAOYSA-N 284.447 5.644 0 1 CKAF CC[C@]1(C)C[C@@H]1c1nc2ccc(Oc3ccccc3)cc2[nH]1 586893910 ZUPPKRIXSAIQKQ-DNVCBOLYSA-N 292.382 5.259 0 1 CKAF CC(C)(C)c1c(-c2ccc(F)cc2)[nH]c2cc(F)ccc12 587634505 HYZMDEKKMMSLFF-UHFFFAOYSA-N 285.337 5.411 0 1 CKAF CC[C@@H](C)CCC=CCC=CCCC=CCCCC(=O)O 2356508108 CBDCJUVYPOLINT-GOSISDBHSA-N 292.463 5.907 0 1 CKAF CCC(C)(C)c1ccc(-c2nc3c(C)c(F)ccc3[nH]2)cc1 586879860 AAEOUHLTXPQPMQ-UHFFFAOYSA-N 296.389 5.365 0 1 CKAF Fc1ccc(-c2csc(CC3CCCCC3)n2)cc1 587922353 BVSKOLQCGNSFAM-UHFFFAOYSA-N 275.392 5.072 0 1 CKAF c1ccc([C@H](CNC2CCCCC2)C2CCCCC2)cc1 6116394 GAFLDXPJRZTPPV-FQEVSTJZSA-N 285.475 5.273 0 1 CKAF Clc1ccc(/C=C/c2ccc(Cl)cc2Cl)cc1 103290753 GTOMVCOLARYJKL-DAFODLJHSA-N 283.585 5.817 0 1 CKAF CCCCC/C=C/[C@@H](O)CCCCCCCCCC(=O)O 90427685 ONAMALXVRDKFRJ-GWKQRERASA-N 298.467 5.079 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H](C)[C@H]3[C@H]12 2356461078 UXFQKJRWUYCKIP-YDETXVTLSA-N 272.476 5.997 0 1 CKAF CC(C)=CC/C=C(/C)[C@H]1CC=C(C)[C@]23CC[C@@H](C)[C@H]2[C@H]13 238753063 RHNKXSUKVWUZIY-FNJAGORZSA-N 270.460 5.918 0 1 CKAF CC1=CC=C(C(C)C)[C@H](O)CC(C)=CCCC(C)=CCC1 1857582312 YADVRLOQIWILGX-HXUWFJFHSA-N 288.475 5.733 0 1 CKAF CC(C)=CCC/C(C)=C/CC/C(C)=C/CCc1ccoc1 34182984 FXFUWSNINVEHMJ-UBIAKTOFSA-N 286.459 6.631 0 1 CKAF C=C/C(C)=C\C[C@H]1[C@H](C)CC[C@H]2C(C)(C)C(=O)CC[C@]12C 69481886 OGOIRUGRZGESLI-PCGOJTSUSA-N 288.475 5.567 0 1 CKAF biogenic,in-vitro CC1=C/C/C=C(\C)CC/C=C(\C)CC[C@H](C(C)C)\C=C\1 100083133 DMHADBQKVWXPPM-JJDAXJIHSA-N 272.476 6.618 0 1 CKAF in-vitro c1ccc(NC[C@H]2CC[C@H](CNc3ccccc3)CC2)cc1 101094435 LXYWJEHXFWSNFS-HDICACEKSA-N 294.442 5.017 0 1 CKAF O=C(CCc1ccccc1)c1sccc1-c1ccccc1 113392082 MGEHRPYCKYAMOO-UHFFFAOYSA-N 292.403 5.231 0 1 CKAF Cc1ccccc1-c1nc2cccc3c2c(c1C(C)C)CC3 587213992 MTBGEJMDXKVMCG-UHFFFAOYSA-N 287.406 5.432 0 1 CKAF CC(C)c1cc2c(cc1O)[C@]1(C)CC=CC(C)(C)[C@H]1CC2 2356429873 KNFQFMAXIWUYSL-QUCCMNQESA-N 284.443 5.322 0 1 CKAF CCCCCC=CCC=CCCCCCCCCC(=O)O 2356496198 FLYBGKXSHCVONZ-UHFFFAOYSA-N 294.479 6.275 0 1 CKAF CCCCC/C=C/CCC/C=C/CCCC(=O)OC 238750677 CVOJWAOWCBCTLL-GEJAPMDVSA-N 266.425 5.193 0 1 CKAF CC(C)[C@H]1CC[C@H]2[C@@H]3C=C[C@@](C)(O)CC[C@]3(C)CC[C@@]21C 238774115 HXOMGFRYPSEBJF-UEDNIHKISA-N 290.491 5.192 0 1 CKAF CC(C)c1c(-c2cccnc2)[nH]c2cc(Cl)c(F)cc12 587632822 RKURUZQKUGAIJY-UHFFFAOYSA-N 288.753 5.146 0 1 CKAF CC1=C[C@@H]2[C@@H](C(C)C)CCC(C)=C3CCC(C)(C)[C@@]32CC1 2356325308 ODFAUAJALPIDBF-QFUCXCTJSA-N 286.503 6.532 0 1 CKAF CC(=CCO)CC[C@@H]1C(C)=CC[C@@]2(C)[C@H]1CCCC2(C)C 2356500875 FFFJTXJWPXZCHV-HBFSDRIKSA-N 290.491 5.504 0 1 CKAF CCC(=C(CC)c1ccc(OC)cc1)c1ccc(O)cc1 2356664629 CKMDPZMWUZDKAI-UHFFFAOYSA-N 282.383 5.132 0 1 CKAF CCc1cccc(Nc2c3c(nc4ccccc24)CCC3)c1 4192754 OZZNAONPHRYPEF-UHFFFAOYSA-N 288.394 5.030 0 1 CKAF CCCCCc1oc(CCCCCCC(=O)O)c(C)c1C 15120892 RFNALLFQILGKLF-UHFFFAOYSA-N 294.435 5.207 0 1 CKAF endogenous,in-man CCCCC/C=C\C/C=C\C=C/CCCCCC(=O)O 33822143 RTILLKWKMLNKLK-NOVKEFSLSA-N 278.436 5.661 0 1 CKAF CC1=C(/C=C/c2ccc(/C=C/C(=O)O)cc2)C(C)(C)CCC1 45288036 ONIZREAONFMGNP-DCIPZJNNSA-N 296.410 5.324 0 1 CKAF C/C1=C/C=C(\C(C)C)CC/C(C)=C\CC/C(C)=C/CC1 59586930 UJUWZMUCEGGBOH-UOKQFZNZSA-N 272.476 6.762 0 1 CKAF biogenic,in-vitro C/C1=C/CC/C(C)=C/CC[C@](C)(O)/C=C/[C@H](C(C)C)CC1 139078925 YAPXSYXFLHDPCK-OSJTZJRSSA-N 290.491 5.813 0 1 CKAF CC1=CC=C[C@]2(C)CC[C@H]3[C@@](C)(CC[C@]3(O)C(C)C)C[C@H]12 140501395 LAYBYPHYBRPSJE-RMMWZPCPSA-N 288.475 5.112 0 1 CKAF C/C(=C\c1nc2cc(Cl)cc(C)c2[nH]1)C1CCCCC1 587968108 OZCHVLUDXQGOOA-PKNBQFBNSA-N 288.822 5.508 0 1 CKAF CC[C@@H](C)CCCCCCC[C@@H](C)CCCCC(=O)O 33820194 RYLGKLLOKWKKRY-IAGOWNOFSA-N 284.484 6.044 0 1 CKAF CCC1=Nc2ccccc2C[C@H](c2ccc(Cl)cc2)N1C 101277267 VVFRZRBJMKYQAF-QGZVFWFLSA-N 298.817 5.009 0 1 CKAF CC(C)(C)c1ccc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c2n1 587969401 OWIBEHUCHUTDPR-CHWSQXEVSA-N 299.462 5.185 0 1 CKAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3cccc(Cl)c3[nH]2)C1 587969410 OZXVVDIOVWWBMD-GHMZBOCLSA-N 276.811 5.146 0 1 CKAF Cc1cc(Cl)cc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c12 587970160 ZXYCABLTWOAFDT-VXGBXAGGSA-N 290.838 5.455 0 1 CKAF CC1=CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356322683 XLIKQOJPSHZPTD-ZXIXUEFNSA-N 286.459 5.154 0 1 CKAF CC1=CCC=C(C)[C@H]2C[C@@H](C=C(C(C)C)CC1)[C@@](C)(O)C2 2356641034 YRIVNEOJXWSNPT-ZCNNSNEGSA-N 288.475 5.423 0 1 CKAF CC1=CCC[C@@H]2[C@@](C)(CCc3ccoc3)[C@H](C)CC[C@@]12C 85669352 IVBOCAVCEPSFAH-GTAWCEEGSA-N 286.459 6.011 0 1 CKAF C/C=C(C)\C=C/[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 111960559 FUOYNUQYIXMTMU-GSPZGRPOSA-N 290.491 5.502 0 1 CKAF c1ccc(C2CCC2)c(-c2cc3c4c(cccc4n2)CC3)c1 587214002 MTWRWMALHCOXAW-UHFFFAOYSA-N 285.390 5.268 0 1 CKAF CC(=CC=C[C@@H](C)C(=O)O)CCC1=C(C)CCCC1(C)C 2356433201 AUPXVTCQYHEOJB-MRXNPFEDSA-N 290.447 5.516 0 1 CKAF CCc1c(-c2cccnc2)[nH]c2ccc([C@H](C)CC)cc12 587644548 ZQPDJABQQAFLAD-CYBMUJFWSA-N 278.399 5.306 0 1 CKAF CC[C@@H](C)CCC=CCC=CCCCCCCCC(=O)O 2356632061 DHIGOOLAUAATJD-GOSISDBHSA-N 294.479 6.131 0 1 CKAF CC1=CCC[C@@H](C)CC(=O)[C@]2(C)CCC(=C(C)C)[C@H]2CC1 299807856 AMAPASJFIMKPND-YVWKXTFCSA-N 288.475 5.855 0 1 CKAF CC1=CCC[C@H](C)CC(=O)[C@@]2(C)CCC(=C(C)C)[C@H]2CC1 2356659986 AMAPASJFIMKPND-HQRMLTQVSA-N 288.475 5.855 0 1 CKAF CC1=C[C@H]2CC(C)=CCC[C@@](C)(C=C[C@@H](C(C)C)CC1)O2 2356752107 DFZUSTMMROMDEL-ZCNNSNEGSA-N 288.475 5.829 0 1 CKAF CCC=CCC=CCC=CCC=CCC=CCC=CCC 2356773488 AMGFAFLDDFGVIQ-UHFFFAOYSA-N 284.487 7.094 0 1 CKAF C/C(=C\CO)CCC[C@H](C)CC[C@H]1[C@@H](C)CCCC1(C)C 13384100 UDNYCQANCWSNDB-KRIHEVSKSA-N 294.523 5.974 0 1 CKAF C/C1=C/C=C(\C(C)C)CC/C(C)=C/CC/C(C)=C/CC1 147245063 UJUWZMUCEGGBOH-HAYRGAEJSA-N 272.476 6.762 0 1 CKAF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)O 238761634 HTUZNQGPJMIELO-BZSNNMDCSA-N 270.501 5.806 0 1 CKAF CC[C@@H](C)CCC=CC(C)=C[C@@H](C)CC=CC=CC(=O)O 2356677380 AHLLEVZDNYBWMJ-SJORKVTESA-N 290.447 5.538 0 1 CKAF CC(C)c1cc2c(cc1O)C=C1CCCC(C)(C)[C@H]1CC2 14515156 IWKNADUGWPLZOR-SFHVURJKSA-N 284.443 5.672 0 1 CKAF Cn1c(-c2ccc(Cl)cc2)nc2c3ccccc3ccc21 27705302 NQMYCOHWTKHKQA-UHFFFAOYSA-N 292.769 5.047 0 1 CKAF Cc1cc2c(C)c(C)sc2cc1Nc1ccc(F)cc1 28384316 TWQHJUYNQLMWGY-UHFFFAOYSA-N 285.387 5.709 0 1 CKAF CC/C=C/C/C=C/C/C=C/CC/C=C/CCCC(=O)O 33822148 DNOBNGNBPVOMLW-VCLZFLBGSA-N 276.420 5.437 0 1 CKAF Cc1c2c(cc3occc13)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2 238777156 QWTSMPKFTJSMFD-AZUAARDMSA-N 282.427 5.771 0 1 CKAF Clc1ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc2c1 586881131 QIJGZISOKIANDD-UHFFFAOYSA-N 282.774 5.151 0 1 CKAF Fc1ccc(/C=C/c2cc3ccccc3nc2Cl)cc1 653796426 QYFPOUWRZVTOCE-VMPITWQZSA-N 283.733 5.198 0 1 CKAF Oc1cc(Cl)ccc1Oc1ccc(-c2ccccc2)cc1 64479902 ONKSSJSNIRVBIE-UHFFFAOYSA-N 296.753 5.505 0 1 CKAF Clc1ccc(-c2cc(-c3ccccc3Cl)no2)cc1 103198294 IOHJHPDGCRYIJL-UHFFFAOYSA-N 290.149 5.315 0 1 CKAF CC(C)CCCCC/C=C\CCCCCCC(=O)O 169621915 JWCXEZKWYNAYNJ-ARJAWSKDSA-N 268.441 5.574 0 1 CKAF CCc1c(-c2ncccc2C)[nH]c2ccc([C@H](C)CC)cc12 587644503 XZCXTGHGMMBVEY-CYBMUJFWSA-N 292.426 5.614 0 1 CKAF CC[C@H](c1ccc(O)cc1C)[C@@H](CC)c1ccc(O)cc1C 2021330 IQBLHYZSOLBYHP-HDICACEKSA-N 298.426 5.402 0 1 CKAF C=C/C(C)=C/C=C/C(C)=C\C=C1\C(C)=CCCC1(C)C 104877900 FWNRILWHNGFAIN-JPEOGRDHSA-N 268.444 6.314 0 1 CKAF Cc1c(-c2cc(F)cc(F)c2)[nH]c2cc(Cl)c(F)cc12 587629194 FRIYUFOWPWJBHU-UHFFFAOYSA-N 295.691 5.214 0 1 CKAF C[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]32)C1 2356316709 JIXJERAZNZMBBM-NVDHCXGJSA-N 290.491 5.026 0 1 CKAF Cc1cccc(C)c1-c1cccc(-c2nc3ccccc3[nH]2)c1 45357380 QSNSLIZNERJPQN-UHFFFAOYSA-N 298.389 5.514 0 1 CKAF CCCCC/C=C/C=C/c1nc2ccccc2c(O)c1C 103275199 BRECBMAHKUUODI-NJHPPEEMSA-N 281.399 5.399 0 1 CKAF Cc1cc(C)c2nc(-c3cc4c(s3)CC[C@@H](C)C4)[nH]c2c1 587034312 SESBCHGSGORQII-SNVBAGLBSA-N 296.439 5.033 0 1 CKAF CC/C(=C/c1nc2ccc(C)cc2[nH]1)c1ccc(C)cc1 587968932 WTCHRZSUMJAUGX-QINSGFPZSA-N 276.383 5.130 0 1 CKAF CC(C)=CCC[C@]1(C)CCC(C)=CCC[C@](C)(O)[C@H]2C[C@H]21 2356525344 XHBYLTWMHLHXTG-WCIQWLHISA-N 290.491 5.647 0 1 CKAF CCCCCC=CCC=CCCCc1cc(O)cc(O)c1 2356531584 DWGFCVWXMWMPHS-UHFFFAOYSA-N 288.431 5.503 0 1 CKAF CC1=CC[C@@]2(C)CC[C@@]3(C)[C@H](O)C=C(C(C)C)[C@H]3[C@@H]2CC1 38439462 PVJCGHFLWMLYSO-WPVAHCMFSA-N 288.475 5.112 0 1 CKAF CC(C)c1ccc2c(c1)CC[C@@H]1C(C)(C)CCC[C@]21C 59200439 QUUCYKKMFLJLFS-UYAOXDASSA-N 270.460 5.840 0 1 CKAF in-vitro C1=c2cc3c4c(ccc5ccc(c2c54)CC1)-c1ccccc1-3 238768398 RKZJFAONHOYOKU-UHFFFAOYSA-N 278.354 5.086 0 1 CKAF Clc1ccc2sc(-c3c[nH]c4ccccc34)nc2c1 1911575053 YAKBCYOKRRPBJN-UHFFFAOYSA-N 284.771 5.098 0 1 CKAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](CCO)CCC[C@@]21C 299861934 IWFAFCKKKZNHHV-UJMXGEILSA-N 294.523 5.664 0 1 CKAF CC/C(=C\c1nc2cccc(C)c2[nH]1)c1ccc(C)cc1 587968457 SYJXLUIWCFBUNM-NTCAYCPXSA-N 276.383 5.130 0 1 CKAF CC=CC(C)=C[C@H](C)C(=O)CC[C@H](C)CC(C)C 2356501172 PZUINMYOGJLKPQ-HOTGVXAUSA-N 250.426 5.176 0 1 CKAF CC[C@H](C)CCCCCC=CCCC=CCCCC(=O)O 2356402840 RYYKVAYQZKMXOB-SFHVURJKSA-N 294.479 6.131 0 1 CKAF CC[C@H](O)CCCCCC=CCCCCCCCC(=O)O 2356637503 UTLBSLGWELAEAY-KRWDZBQOSA-N 298.467 5.079 0 1 CKAF c1cc2c3c(c4c(nc3c1)CC[C@H](C1CCCCC1)C4)CC2 587215308 LGKVYPTXGLJXII-INIZCTEOSA-N 291.438 5.019 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(-c3ccc(Cl)cc3)c2c1 587642776 VQLNEDBBQRKGMG-LBPRGKRZSA-N 297.829 6.310 0 1 CKAF CC1=C2CC[C@H](C)[C@@H]2C[C@]2(C)CC[C@H](C(C)C)[C@H]2C[C@@H]1O 2356799707 UTKYTZOMCJFOEM-JTSSGKSMSA-N 290.491 5.192 0 1 CKAF CCc1ccc2nc(-c3c(C)ccc4ccccc34)[nH]c2c1 586883772 NNPLOBDLWWZEKG-UHFFFAOYSA-N 286.378 5.254 0 1 CKAF O=C(c1cc2ccccc2o1)c1coc2ccc(Cl)cc12 587277832 FMDRHVOHZWWJRG-UHFFFAOYSA-N 296.709 5.063 0 1 CKAF CC1=CC[C@@]2(C)CCC(=C(C)C)[C@H]2CCC(C)=CCC1 2356597148 VSEDLQDFSQWMRG-UXHICEINSA-N 272.476 6.596 0 1 CKAF CC1=CC[C@]2(C)CC=C(C(C)C)[C@@H]2C[C@@H](O)C(C)=CCC1 2356793822 KSVDNHWGPZWBOF-XUVXKRRUSA-N 288.475 5.423 0 1 CKAF C(=C1c2ccccc2Oc2ccccc21)c1ccccc1 5772476 GGXXRTLDWMBVQG-UHFFFAOYSA-N 270.331 5.381 0 1 CKAF CC[C@]1(C)CC[C@@H]2[C@H](CC[C@H]3C(C)(C)CCC[C@@]32C)C1 196558795 GZHFBZCDMVGRTI-HPUSYDDDSA-N 276.508 6.445 0 1 CKAF CC(C)[C@@H](C)c1cccc2c1NC=S2[C@H](C)C(C)C 299845032 DPWCMDPWRVBWAY-GQMHJNIWSA-N 277.477 5.304 0 1 CKAF CC(C)c1c(Cc2ccccc2)nc2cccc3c2c1CC3 587213469 IRCRYHKLIGTMMV-UHFFFAOYSA-N 287.406 5.048 0 1 CKAF CCCC[C@H](C)CCCC(C)=CCC[C@@H](C)C(=O)O 2356567860 BQZPQCYNSGACJA-GOEBONIOSA-N 268.441 5.430 0 1 CKAF CC1=C[C@@H]2[C@H](C(C)C)CC[C@@](C)(O)[C@@H]2CCC(C)=CCC1 2356584184 VXMXVCBDKLZKAE-MTQWCTHYSA-N 290.491 5.502 0 1 CKAF CCC[C@H](Cc1ccccc1)NCCCCc1ccccc1 13736007 AVIBCQXVOIITEB-OAQYLSRUSA-N 295.470 5.010 0 1 CKAF CCCCCC[C@H](C)CCCCCCCCCCCO 238756113 ZHLUERVMIWEFLR-IBGZPJMESA-N 284.528 6.486 0 1 CKAF C/C=C\C=C\c1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1 238787818 SEKUOZUOBHHCMJ-SCFJQAPRSA-N 296.366 5.049 0 1 CKAF C[C@@H]1C[C@H]2C[C@@]3(C[C@H](C)C[C@@H]3C1)[C@H](C)C[C@H]1[C@@H]2C1(C)C 256502776 JHORJRSRQZDYPZ-XNJOSMHASA-N 274.492 5.767 0 1 CKAF CC1=C2C[C@]3(C)CC[C@H](C(C)C)[C@H]3CC[C@@H](C)C2=CC1 2356630588 XMKOZZYOXTVKCX-FCNFAXOHSA-N 272.476 6.142 0 1 CKAF CC1=CCC=C(C)CCC[C@](C)(O)CC[C@H](C(C)C)C=C1 2356669306 WKQKVJFYCDGSFS-UXHICEINSA-N 290.491 5.813 0 1 CKAF CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H](O)CCC[C@@]21C 28366954 KJWMQESDDWGHHO-HSFUPAIVSA-N 266.469 5.026 0 1 CKAF c1ccc(-c2ccc(Nc3noc4ccccc34)cc2)cc1 45303073 BKHHQJRHPIBTJZ-UHFFFAOYSA-N 286.334 5.238 0 1 CKAF in-vivo CN(C)CCCCCOC1CCCCCCCCCCC1 98207926 IWMFMRACOCTPPO-UHFFFAOYSA-N 297.527 5.408 0 1 CKAF in-vitro CCC/C=C/[C@H](O)CCCCCCCCCCCC(=O)O 169622064 GRHSBDWMCPHRGO-WKOYGUFESA-N 298.467 5.079 0 1 CKAF CCC[C@H](c1ccccc1)[C@@H]1NCCc2c1sc(C)c2C 963015205 AINGWSHRYMRHMF-MSOLQXFVSA-N 299.483 5.136 0 1 CKAF c1ccc2c(c1)ccn2CCCCn1ccc2ccccc21 1764879 IYTCVCIPYHQQPJ-UHFFFAOYSA-N 288.394 5.076 0 1 CKAF Oc1ccc(/C(=C(\F)c2ccccc2)c2ccccc2)cc1 95586672 UNLCCRRVHPGILU-VXPUYCOJSA-N 290.337 5.278 0 1 CKAF C[C@@H]1CCC[C@@]2(C)CC[C@@H]3C(C)(C)C[C@@]4(C)CC=C1[C@]324 137466350 TYDFDHZTDWVUJF-ULKVZQIESA-N 272.476 5.975 0 1 CKAF CC1=CCC=C(C)[C@@H]2CC[C@](C)(O)[C@H]2C=C(C(C)C)CC1 2356541334 RSROJEDRSDCQOW-UFYCRDLUSA-N 288.475 5.423 0 1 CKAF C=CC=CCCCCCCCCC=CC1=C[C@H](C)OC1=O 2356621477 CKNMIUIXUQWTEQ-KRWDZBQOSA-N 288.431 5.277 0 1 CKAF CC(C)=CCCC(C)=CCC[C@H](C)C1=CC=C(C)CC1 2356666925 PQRBIQGXBVVWKU-IBGZPJMESA-N 272.476 6.762 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](C)(O)C3 95636038 FZSRMADKTOBCNT-OWJTWYAJSA-N 290.491 5.170 0 1 CKAF in-vitro Cc1[nH]c2c(C)cc(Cl)cc2c1-c1cccc(F)c1 587624087 CGAJGYULNUHXDP-UHFFFAOYSA-N 273.738 5.244 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C3CC3)c(-c3ccccn3)c2c1 587644531 ZDXONENPIXZFNM-CYBMUJFWSA-N 290.410 5.621 0 1 CKAF CSc1ccc2nc(/C=C(/C)CCC=C(C)C)[nH]c2c1 587966741 GKJYDBHEZNPZIC-RAXLEYEMSA-N 286.444 5.435 0 1 CKAF CC=C(C)C=C[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 2356480494 FUOYNUQYIXMTMU-RAUXBKROSA-N 290.491 5.502 0 1 CKAF CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)C=CO 2356481937 BLUHKGOSFDHHGX-ZCNNSNEGSA-N 296.539 7.133 0 1 CKAF CC(C)=CCC[C@@H](C)[C@@H]1CCC(C)=CCCc2cocc21 2356568129 GMTKEPFGCNZLDV-MJGOQNOKSA-N 286.459 6.418 0 1 CKAF COc1ccc(CCCCCCOCc2ccccc2)cc1 36387612 ORLQRZJWHVZYQB-UHFFFAOYSA-N 298.426 5.015 0 3 CKAF CC(=O)CC/C=C(\C)CC/C=C(\C)CCC(=O)C(C)C 14822739 PSKPVVULUXBPSS-BXIATTARSA-N 278.436 5.034 0 1 CKAF C=C/C(C)=C/[C@@H](C/C=C/c1ccc(OC)cc1)[C@H]1OC1(C)C 33954908 JVHUDTINIJAQHA-BUPXUXFGSA-N 298.426 5.024 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2ccc3ncccc3c2[nH]1 587967164 IGDAJJAAAZCPKJ-OWBHPGMISA-N 291.398 5.261 0 1 CKAF CCCCCC[C@@H](C)CCCCCC=CCCCC(=O)O 2356307334 RZCYZEVNOJGKDD-GOSISDBHSA-N 296.495 6.355 0 1 CKAF COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C[C@H](C)C[C@@H]12 2356544525 SJXGJPUURFDYMO-JFDCERGSSA-N 284.443 5.187 0 1 CKAF CC1=CCCC(C)=CC=C(C(C)C)CC[C@@](C)(O)C=CC1 2356549715 IKAYUPWGOGMMCW-FQEVSTJZSA-N 288.475 5.733 0 1 CKAF CCCCCC=CCCCCCC[C@H]1CCN=C1C 2356594055 HFKHNPMLUDZOQB-SFHVURJKSA-N 263.469 5.944 0 1 CKAF CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=CC=CC(C)=C[C@H]1O 2356799758 UUUUMWXDYGHTFY-SLFFLAALSA-N 288.475 5.589 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C)c(-c3ncccc3C)c2c1 587644372 WQDRPFURSJQTIH-GFCCVEGCSA-N 278.399 5.360 0 1 CKAF Cc1ccc(C)c2[nH]c([C@@H]3CC[C@@H](C(C)(C)C)C3)nc12 587968934 IUMDDRNHBIXVOP-ZIAGYGMSSA-N 270.420 5.110 0 1 CKAF COc1cc(C=Cc2ccccc2)ccc1CC=C(C)C 2356403406 HPQIYBHUJSJOMV-UHFFFAOYSA-N 278.395 5.374 0 1 CKAF CC(C)=CCC[C@H](C)[C@@H]1CC[C@H](C)[C@@]23[C@@H]([C@@H](C)C[C@H]2O)[C@H]13 2356800386 PZVPIRPZIOOHRC-AGVUXJGHSA-N 290.491 5.048 0 1 CKAF Cn1ccc2c(-c3ccccc3F)cc3c(c21)[C@@H]1CC[C@@H]3C1 102869457 WLHGXQAUHKGIAN-CHWSQXEVSA-N 291.369 5.349 0 1 CKAF Cc1ccc(SCc2nc3cc(C)c(C)cc3[nH]2)c(C)c1 586965484 YTCITEYPQJGGMK-UHFFFAOYSA-N 296.439 5.089 0 1 CKAF C[C@H]1CC[C@@H](C)[C@]12CC[C@@H]1C2=C[C@@]2(C)CCC(C)(C)[C@H]12 2356325894 RCIADIYJKCSKCC-NELGOJTGSA-N 272.476 5.831 0 1 CKAF CCCCCC[C@@H](C)CCCCCCCCCCCO 2356584986 ZHLUERVMIWEFLR-LJQANCHMSA-N 284.528 6.486 0 1 CKAF CC(=CCO)CC[C@]1(C)C2=CCCC(C)(C)[C@H]2CC[C@H]1C 2356803532 XFDMFVULYDKCPC-UWVAXJGDSA-N 290.491 5.504 0 1 CKAF C/C1=C/C[C@@]2(C)CC[C@H](C(C)(C)O)[C@@H]2CC/C(C)=C/CC1 169340246 OEBBSSBZPLXOHC-NOFMEFKMSA-N 290.491 5.647 0 1 CKAF CC1=C/C/C=C(\C)CC/C=C(/C)CC[C@H](C(C)C)/C=C\1 195378083 DMHADBQKVWXPPM-XJMMFIGXSA-N 272.476 6.618 0 1 CKAF CCCC/C=C\CCCCCC/C=C\CCCC(=O)O 238735289 JBHNGBCIVVWDCA-FZKCXLPTSA-N 280.452 5.885 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2ccc(C)cc2[nH]1 587967151 IAXNJUPVJSVOMW-QBFSEMIESA-N 254.377 5.021 0 1 CKAF Cc1ccc2c(/C=C/c3c[nH]c4ccccc34)ccnc2c1C 72134786 RQMJJSJJJVSQOZ-CMDGGOBGSA-N 298.389 5.503 0 1 CKAF Clc1ccc2cccc3c2c1[C@@H]1O[C@@H]3c2ccccc21 102982459 GRZMPYDBYKGFMD-QZTJIDSGSA-N 278.738 5.016 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C)c(-c3ccc(Cl)cc3)c2c1 587642773 VQLNEDBBQRKGMG-GFCCVEGCSA-N 297.829 6.310 0 1 CKAF CC(C)=CCC[C@H](C)[C@H]1CC[C@@H](C)c2c1ccc1ncoc21 1857551384 BVISKKPIEVKNMK-ARFHVFGLSA-N 297.442 6.191 0 1 CKAF C[C@H](c1ccc(C=O)cc1)[C@H]1CCCC2(CCCC2)C1 2356597997 BKAOJGZGQSAPBV-QAPCUYQASA-N 270.416 5.353 0 1 CKAF CC1=CCC[C@H](C)C=CC[C@]2(C)CC[C@H](C(C)(C)O)[C@H]2C1 2356600694 VDMYWXAVFAZRCY-WOGUSJMUSA-N 290.491 5.502 0 1 CKAF Cc1cc(/C=C/c2ccc3ccccc3c2)cc(C)c1O 29555100 VWQQBVOUYSNLMV-BQYQJAHWSA-N 274.363 5.333 0 1 CKAF COc1ccc(-c2c(C)c3ccccc3oc2=S)cc1 299821901 CICNSCSTHJZPFR-UHFFFAOYSA-N 282.364 5.146 0 1 CKAF Clc1ccc([C@H]2C=Cc3ccccc3O2)c(Cl)c1 299833607 HTBZPDABNYJWGM-OAHLLOKOSA-N 277.150 5.140 0 1 CKAF CC(C)[C@H]1c2ccccc2-c2nc3cccc4c3c(c21)CC4 587214456 AMVJLGJTTKSCLG-SFHVURJKSA-N 285.390 5.102 0 1 CKAF CC(C)=CCCC(C)=CCC[C@H](C)[C@@H]1CC=C(C)CC1 2356777680 BLXKKGWYSZTJNO-VQTJNVASSA-N 274.492 6.842 0 1 CKAF C[C@H](O)CCCCCC/C=C\CCCCCCCC(=O)O 33822272 UMIZOHMCQYCZRX-KYVUIXNKSA-N 298.467 5.079 0 1 CKAF CCCCC=CCCCCCCCc1cc(O)cc(O)c1 2356575943 ILUMNMFPGSFYMK-UHFFFAOYSA-N 290.447 5.727 0 1 CKAF CCCCC=CCCCCCCCCC[C@H](O)OC(C)=O 2356607587 MVHDROJCFVBPTF-GOSISDBHSA-N 298.467 5.125 0 1 CKAF CC/C=C\CCCCCCCCCCCOC(C)=O 59725271 UFAHMCAVBZEXPI-PLNGDYQASA-N 268.441 5.417 0 1 CKAF CCCC/C=C\CCCC(=O)CCCCCCCC(=O)O 220923186 OVRTWMXZJDPGEQ-WAYWQWQTSA-N 296.451 5.288 0 1 CKAF CC1=CC[C@H]2C(=C[C@@H]1C)CC[C@H]1[C@](C)(CO)CCC[C@]21C 238743708 ZIHDMHRBOWHHIU-ONSCTEFMSA-N 288.475 5.114 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C(C)(C)C)c(-n3cccn3)c2c1 587640873 CDXBWRJAYLHDBJ-ZDUSSCGKSA-N 295.430 5.165 0 1 CKAF CC1=CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@@H]1CO 2356424403 URRUSDHNWZECKY-UNNPPQAFSA-N 290.491 5.194 0 1 CKAF CCC=CC=COC=CC=CCCCCCCCC(=O)O 2356801847 QWRJRLCIDLDGLM-UHFFFAOYSA-N 292.419 5.368 0 1 CKAF CC[C@@H](C)CCCCCCCCC[C@H](C)CCC(=O)O 33820192 BVGAZFZXQVVCMI-SJORKVTESA-N 284.484 6.044 0 1 CKAF O=C(Nc1ccc(-c2ccccc2)cc1)OC1CCCCC1 42966440 SSVRRVRYQFRADL-UHFFFAOYSA-N 295.382 5.235 0 1 CKAF in-vivo CCOc1ccc(-c2cc(N)cc(-c3ccccc3)c2)cc1 103285288 SHRPSSKFFVMJCL-UHFFFAOYSA-N 289.378 5.002 0 1 CKAF C/C1=C/CC/C(C)=C/C[C@@]2(C)CC[C@H](C(C)(C)O)[C@@H]2CC1 169340248 OEBBSSBZPLXOHC-KZZHIMRQSA-N 290.491 5.647 0 1 CKAF Cc1ccc2nc([C@@H](C)SCc3ccccc3)[nH]c2c1C 586962046 AUPDUGZBUALWDT-CQSZACIVSA-N 296.439 5.174 0 1 CKAF C=C(c1cc(C)nc2ccccc12)c1cccc2c1ccn2C 1857593360 GGLBAVVPAMIJQE-UHFFFAOYSA-N 298.389 5.096 0 1 CKAF CC(C)=CC[C@H](O)[C@]1(C)[C@@H]2C=C(C)CCC=C(C)CC[C@@H]21 2356451327 BQXFJOXZVQPGRI-YRPNKDGESA-N 288.475 5.423 0 1 CKAF CCCCC/C=C\Cc1cnc2cccc3c2c1CC3 587213001 FKSAIJMYQVRFGG-SREVYHEPSA-N 265.400 5.012 0 1 CKAF Cc1nc2ccc(C(C)C)cc2cc1C1=CCCCC1 653859601 QXUIEYSQDUWLMW-UHFFFAOYSA-N 265.400 5.624 0 1 CKAF C=CC(C)=CC[C@@H]1[C@H](C)CC[C@H]2C(C)(C)C(=O)CC[C@]12C 2356330029 OGOIRUGRZGESLI-PDOICOKGSA-N 288.475 5.567 0 1 CKAF C[C@@H]1CC=C[C@]2(CCC[C@@H]3CCC4(CCCC4)C[C@@H]32)C1 2356411792 ZCVDPHAWNHYDHU-XSYGEPLQSA-N 272.476 6.120 0 1 CKAF CC(C)=CCC=C(C)[C@H]1CC=C(C)CCC=C(C)CC1 2356569166 RJFRLXFXOBUPFW-HXUWFJFHSA-N 272.476 6.762 0 1 CKAF Cc1c(-c2ccccc2)c2cccc3c2n1[C@@H](C)[C@H]3C 1514947 HUDXTBHOFHDAKA-OLZOCXBDSA-N 261.368 5.295 0 1 CKAF biogenic CC/C=C\CCCCCCCCCCCCCC(N)=O 26576413 RNYSHVOXMYUNKH-ARJAWSKDSA-N 281.484 5.509 0 1 CKAF C/C=C/C/C=C\CCCCCCCCCCOC(C)=O 59725348 OYQWHVSOWXQMIM-FDTUMDBZSA-N 280.452 5.583 0 1 CKAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](C)(O)C3 96014928 FZSRMADKTOBCNT-HFJXXIIPSA-N 290.491 5.170 0 1 CKAF endogenous,in-man Cc1ccc2ccccc2c1-c1nc2ccc(Cl)cc2[nH]1 586882902 CTBRVLCSIAASKY-UHFFFAOYSA-N 292.769 5.345 0 1 CKAF CC(C)CCC=CCCCCCCCCCC(=O)O 2356312526 DUARHATZMSOGKI-UHFFFAOYSA-N 268.441 5.574 0 1 CKAF Cc1[nH]c2cc(F)ccc2c1-c1ccc(Cl)c(Cl)c1 587633235 WCHJEHSCSPUBFN-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF CC(C)=CCC/C(C)=C/Cc1c[nH]c2ccccc12 15120587 QFXTUJKVVMOJKG-RVDMUPIBSA-N 253.389 5.403 0 1 CKAF biogenic,in-vitro O=C1CCCCCCC/C=C\CCCCCCCCO1 33951302 GODWWTDBDJRXIU-UPHRSURJSA-N 280.452 5.561 0 1 CKAF CC[C@]1(C)CC[C@@]2(C)[C@H]3CCCC(C)(C)[C@@H]3CC[C@@H]2C1 85839683 CZEZFPXHDTYEBI-HPUSYDDDSA-N 276.508 6.445 0 1 CKAF Cc1cc(-c2ccc(-c3ccc(O)c(C)c3)s2)ccc1O 95588765 JOGUQMBYDASODI-UHFFFAOYSA-N 296.391 5.110 0 1 CKAF C/C1=C\C[C@@]2(C)CCC(C(C)C)=C2CC/C(C)=C/CC1 136110798 MCSCRBZMKVBNJL-LMGKFGLTSA-N 272.476 6.596 0 1 CKAF c1ccc2c(c1)ncc1[nH]c(-c3ccc(C4CCC4)cc3)nc12 586880652 ONJZQAVJXXMQQJ-UHFFFAOYSA-N 299.377 5.046 0 1 CKAF CC(C)(c1ccccc1)c1nc(-c2ccc(F)cc2)cs1 587922226 LMPRMJLYIZYCPS-UHFFFAOYSA-N 297.398 5.275 0 1 CKAF CCCC=CCCCCCCCCCCCCC(=O)O 2356649355 JQBJOWDLTJOBRO-UHFFFAOYSA-N 282.468 6.109 0 1 CKAF CC(C)[C@H](C)c1cccc2c1NC=S2[C@@H](C)C(C)C 96922727 DPWCMDPWRVBWAY-QKBJIULESA-N 277.477 5.304 0 1 CKAF CCCC/C=C\c1nc2ccc(C(C)(C)C)cc2[nH]1 587965861 PWGLPCIXKQSXPQ-HJWRWDBZSA-N 256.393 5.064 0 1 CKAF C[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC=C[C@H]12 1857606727 XBROOAHZFKYEMP-DCHBRCABSA-N 286.459 5.010 0 1 CKAF CC(C)=CC[C@H](O)[C@]1(C)[C@@H]2C=C(C)CCC=C(C)CC[C@H]21 2356451328 BQXFJOXZVQPGRI-ZRNYENFQSA-N 288.475 5.423 0 1 CKAF CC=Cc1ccc2oc(-c3ccc(O)c(OC)c3)c(C)c2c1 2356553597 HMGCTPMQYVGXSC-UHFFFAOYSA-N 294.350 5.156 0 1 CKAF CC1(C)CCC[C@]2(C)[C@H]1CC[C@@]13CC[C@@](C)(CC[C@H]12)C3 238743547 YCKKQNLYSGRKQV-UFHDJZAFSA-N 274.492 6.199 0 1 CKAF CC1=CC[C@]2(C)CC[C@H](C(C)(C)O)[C@@H]2CCC(C)=CCC1 2356388029 OEBBSSBZPLXOHC-CMKODMSKSA-N 290.491 5.647 0 1 CKAF CC1=C2CC[C@H](C)[C@]23C[C@]2(C)CCC(C)(C)[C@H]2[C@@H]3CC1 2356433826 WFXPJSKWJXCYJM-LFWUDYNKSA-N 272.476 5.975 0 1 CKAF CCCC(=O)CC=CCC=CCCCCCCCC(=O)O 2356816910 DFJANWUFKCWCIA-UHFFFAOYSA-N 294.435 5.064 0 1 CKAF CC(C)c1ccc2c(c1)C(=O)C[C@H]1C(C)(C)CCC[C@@]21C 13302899 ISHVJVXYPLFKAL-ICSRJNTNSA-N 284.443 5.480 0 1 CKAF CCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)C(=O)OC 14822872 AJQKJNYTUWSMBZ-OWCLPIDISA-N 270.457 5.208 0 1 CKAF Cc1cc(Cl)cc2c(NC(C)C)c(-c3ccccc3)[nH]c12 587624572 MFEDQWJCERGAFR-UHFFFAOYSA-N 298.817 5.617 0 1 CKAF CC1=CCC[C@]2(C)CC[C@@H]3[C@H]([C@H](C(C)C)CC[C@]3(C)O)[C@@H]12 2356793968 KVAWTSDRVQAUTI-HUTLCRKWSA-N 290.491 5.192 0 1 CKAF CCCCCC[C@H](C)CCCCC[C@H](C)C(=O)O 33820185 HLHAXDABLHWXIR-GJZGRUSLSA-N 256.430 5.264 0 1 CKAF CC(=O)C[C@H](C)CCCCCC/C=C/c1ccccc1 48999603 VYSYTNDAVSAEEI-JZUUQJBKSA-N 272.432 5.656 0 1 CKAF CC[C@@H](COC)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1 59778746 VLTVWKKPNYFSMO-AVYPCKFXSA-N 290.491 5.602 0 1 CKAF in-vitro CC[C@@H](C)c1ccc2[nH]c(C)c(CC(F)=C(F)F)c2c1 587640808 JJDMRFRLCWVEKZ-SECBINFHSA-N 281.321 5.610 0 1 CKAF CC/C(=C\c1nc2cc(C)cc(C)c2[nH]1)c1ccc(C)cc1 587965981 FHNIHVLTZRYPCD-FOWTUZBSSA-N 290.410 5.439 0 1 CKAF CC(=CCO)CCC1=C(C)CC[C@@H]2C(C)(C)CCC[C@@]12C 2356416876 IOHVFDUBRDGOCE-QUCCMNQESA-N 290.491 5.648 0 1 CKAF CCC=CC=CC=CC=CCCCCOC(=O)CC(C)C 2356442284 WJYSTTNGGAMFLF-UHFFFAOYSA-N 290.447 5.381 0 1 CKAF CC1=CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@H](O)C2 2356602622 GVJGJZOHUQUEBW-WWYBLAPGSA-N 288.475 5.256 0 1 CKAF CCC=Cc1c(C)c2c(c3[nH]ccc13)[C@@H](C)C[C@H]2C 2356702868 YGJOTNUEIJGQSG-NEPJUHHUSA-N 253.389 5.510 0 1 CKAF CCCC/C=C/C=C/CN(C)Cc1cccc2ccccc12 29321417 XGQRSXHKRMIYNI-HRCSPUOPSA-N 293.454 5.574 0 1 CKAF CCCCc1ccc(-c2nc(-c3ccccc3)co2)cc1 72180654 SUJQUKFHBCMKBJ-UHFFFAOYSA-N 277.367 5.351 0 1 CKAF CC(C)c1ccc2c3c1CC[C@H]1C(C)(C)CCC[C@]31CO2 96085991 XNNWEJWWBGSSMR-FXAWDEMLSA-N 284.443 5.213 0 1 CKAF in-vitro COc1ccc2cc(-c3cccc4[nH]cc(C)c34)ccc2c1 96018600 VKTFGWUIZBKFKQ-UHFFFAOYSA-N 287.362 5.305 0 3 CKAF C=C1C(c2ccc(C)cc2)=CCc2cc(C)cc(C)c21 17654560 LPUBIDJYIRFDOT-UHFFFAOYSA-N 260.380 5.265 0 1 CKAF CC(C)CCC[C@@H](C)CCC[C@H](C)N1CCCCC1 36351355 BCRHBIZBPIKPKE-MSOLQXFVSA-N 267.501 5.494 0 1 CKAF CC1=CCC[C@H]2C1=CC[C@@H](C)[C@]2(C)CC[C@@H](C)CC(=O)O 86047726 OBLQYEPQXABCJQ-OVLVRJBISA-N 290.447 5.206 0 1 CKAF C=C(c1cccc(O)c1)c1ccc(-c2ccccc2)s1 169328931 MPEAYLZHVSKOTG-UHFFFAOYSA-N 278.376 5.182 0 1 CKAF CCCCCC(=O)c1cccc(/C=C/c2ccccc2)c1 25987673 KLUCVGWMSVQZET-CCEZHUSRSA-N 278.395 5.620 0 1 CKAF Oc1ccccc1Nc1ccc(C2CCCCC2)cc1 473084767 UMMLOKXIEHMLTE-UHFFFAOYSA-N 267.372 5.184 0 1 CKAF O=C1c2ccccc2-c2cc(C3=CCCC3)nc3cccc1c23 587208043 QNZKUBZJDOFPBO-UHFFFAOYSA-N 297.357 5.014 0 1 CKAF Cc1ccc(C)n1CC[C@@H](c1ccc(F)cc1)c1ccco1 587945240 KUIUZBFWENZAFP-SFHVURJKSA-N 297.373 5.059 0 1 CKAF CCCC/C=C/c1nc2cccc(C(C)(C)C)c2[nH]1 587965946 QROMOQJIMVNEPR-XYOKQWHBSA-N 256.393 5.064 0 1 CKAF CC(C)=CCCC[C@H]1CCC(C)=CCCC2=C1C(=O)OC2 2356680198 YSISNZLASMTUCN-INIZCTEOSA-N 288.431 5.113 0 1 CKAF CCC/C=C\CC/C=C\CCCCCCCCC(=O)O 33822128 BLVGMDACRQJPKY-WPAMCMATSA-N 280.452 5.885 0 1 CKAF CC(C)[C@H]1CC[C@]2(C)CC[C@@]3(C)CC(=O)[C@@]4(C)C[C@H]4[C@@H]3[C@@H]12 169661778 DLVRUCLKVPYBAF-RRTWWDOWSA-N 288.475 5.090 0 1 CKAF CCc1ccc(-c2nc3cc(Cl)c(C)cc3[nH]2)cc1CC 586881557 XILUCESJSZQBRK-UHFFFAOYSA-N 298.817 5.317 0 1 CKAF CC=CC(C)=C[C@@H](C)C(=O)CC[C@H](C)CC(C)C 2356501174 PZUINMYOGJLKPQ-JKSUJKDBSA-N 250.426 5.176 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@](C)(O)[C@]23CC[C@H](C)[C@H]2[C@@H]13 2356604917 KMUHONVEBQHEJB-YDRVBMSGSA-N 288.475 5.112 0 1 CKAF C/C1=C/CC/C(C)=C/[C@@H](O)[C@H](C(C)C)CC/C(C)=C\CC1 13384889 HVZNIISBCURSMR-ANWJDOOCSA-N 290.491 5.813 0 1 CKAF CCC[C@@H](C)CCCCC[C@H](C)CCCC(C)=O 15120868 VMRHXPSMLGLNCM-CVEARBPZSA-N 254.458 5.769 0 1 CKAF Cc1cc(/C=C/c2csc3ccccc23)cc(C)c1O 29551090 XMWYPAMSYUAYQL-BQYQJAHWSA-N 280.392 5.394 0 1 CKAF CC(C)=CCCC[C@H]1CC/C(C)=C/CCC2=C1C(=O)OC2 95913844 YSISNZLASMTUCN-AHQMPEJBSA-N 288.431 5.113 0 1 CKAF biogenic,in-vitro CCCC1(c2nc3ccc(C(C)(C)C)cc3[nH]2)CCC1 586877712 LJKXUNAFJIZGTM-UHFFFAOYSA-N 270.420 5.082 0 1 CKAF CC[C@H](C(=O)c1coc2ccc(Cl)cc12)c1ccccc1 587276754 UYBWKYZFXJPVTB-AWEZNQCLSA-N 298.769 5.463 0 1 CKAF CCCN1[C@@H](c2cccc(Cl)c2)c2ccccc2C[C@H]1C 963257414 JYNKOAZAONNMBM-KUHUBIRLSA-N 299.845 5.086 0 1 CKAF CC1=CCCC(C)=CCC(C)=CCC[C@](O)(C(C)C)C=C1 2356310765 JKNPKLCJVUAQMO-HXUWFJFHSA-N 288.475 5.733 0 1 CKAF CC(C)C1=C[C@@H]2C=C[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2CC1 2356331156 VVFXXDIPJNSMPW-XFKSJGNHSA-N 272.476 5.997 0 1 CKAF CCC/C=C/CCCCCCCCCOC(C)=O 5819406 LAXUVNVWTBEWKE-AATRIKPKSA-N 254.414 5.027 0 1 CKAF CCCC/C=C\CCCCCCCC(=O)OCC 14722567 SVEDZEIUAKXCCX-FPLPWBNLSA-N 254.414 5.027 0 1 CKAF CNCCC[C@@H](c1cccs1)c1cccc2ccccc12 40391210 JPEHRAJRTLFJDP-GOSISDBHSA-N 295.451 5.033 0 1 CKAF in-vitro CNCCC[C@]12CC[C@H](C3=C1CCCC3)[C@@H]1CCCC[C@@H]12 72140837 DFUWJGIKQNINNF-ZTTFOMCMSA-N 287.491 5.073 0 1 CKAF CC(C)/C=C/c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587205444 AJIPZOFQQFSHLJ-ZHACJKMWSA-N 299.373 5.115 0 1 CKAF CC(C)(C)c1ccccc1-c1cc2c3c(cccc3n1)CC2 587212604 BYPNZSUSMRJRSK-UHFFFAOYSA-N 287.406 5.298 0 1 CKAF Cc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cc(F)ccc12 587634378 XBLYQFOWUQSUSQ-UHFFFAOYSA-N 293.263 5.301 0 1 CKAF Clc1ccc(CN2[CH]C=CC(Cc3ccccc3)=C2)cc1 2356820199 MNSMWSACIYCQFJ-UHFFFAOYSA-N 294.805 5.000 0 1 CKAF CC(C)=C1CCC2=C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)CO)C1 34300353 IROXAKIPGBQTGG-SLFFLAALSA-N 288.475 5.402 0 1 CKAF CCc1c(-c2c[nH]c3ccccc23)nc2cccc3c2c1CC3 587213408 ZRAWCSYGOITZMJ-UHFFFAOYSA-N 298.389 5.044 0 1 CKAF Cc1ccc2cc(-c3cc4c5c(cccc5n3)CC4)ccc2c1 587214661 VXSSDJRKOUGFGP-UHFFFAOYSA-N 295.385 5.462 0 1 CKAF CCCc1c(-c2ccccn2)[nH]c2c(C)cc(Cl)cc12 587626681 HEZAPGVNQOEJDA-UHFFFAOYSA-N 284.790 5.144 0 1 CKAF CCc1c(C)ccc2c1CC[C@@H]1C(C)(C)C=CC[C@@]21C 2356341925 ZXQNKMAHWBGRNM-QUCCMNQESA-N 268.444 5.364 0 1 CKAF CC[C@H](C)CCCCC/C=C/CC/C=C/CCCC(=O)O 14592557 RYYKVAYQZKMXOB-GSSKYBSFSA-N 294.479 6.131 0 1 CKAF C[C@@H]1C[C@H]2C[C@@]3(C[C@H](C)C[C@@H]3C1)[C@H](C)C[C@H]1[C@H]2C1(C)C 256502762 JHORJRSRQZDYPZ-OEFCZCKQSA-N 274.492 5.767 0 1 CKAF CCCCC[C@@H]1CCc2nc3cccc4c3c(c2C1)CC4 587214581 CCNNEAFFEXECPV-CQSZACIVSA-N 279.427 5.019 0 1 CKAF CC1=CC(C)(C)Nc2cc3c(cc21)-c1c(F)cccc1C3 24611209 FKBVCCHPJMWHKF-UHFFFAOYSA-N 279.358 5.004 0 1 CKAF c1ccc([C@@H](CCNC2CCCCC2)C2CCCCC2)cc1 27757887 DHFNRARSCLYYQL-OAQYLSRUSA-N 299.502 5.663 0 1 CKAF COC[C@@]12CC[C@H]3CCCC[C@]1(C)[C@]31CCC(C)=C1C2 85548324 UOQKIYACEDVBAT-XGXHKWSGSA-N 274.448 5.110 0 1 CKAF biogenic,in-vitro C=Cc1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1 586882018 QUZQKJGSZMFIRQ-UHFFFAOYSA-N 270.335 5.026 0 1 CKAF Cc1cccc2nc(-c3cccc(-c4ccsc4)c3)[nH]c12 587027568 VUQZTLUZIRXQMG-UHFFFAOYSA-N 290.391 5.267 0 1 CKAF CC(C)c1[nH]c2cccc(F)c2c1-c1ccc(Cl)cc1 587632668 GRZQCYLZRLSHJI-UHFFFAOYSA-N 287.765 5.751 0 1 CKAF CC(=N)Nc1ccc(-c2ccc(-c3ccccc3)s2)cc1 1857537601 HTSGULCQKVQPFA-UHFFFAOYSA-N 292.407 5.491 0 1 CKAF CCCCCC[C@@H]1CC[C@H](CCCCCCCC(=O)O)O1 14439177 AQIVDANQKWQSRX-SJORKVTESA-N 298.467 5.320 0 1 CKAF endogenous,in-man Fc1ccc2c(-c3ccc4cc(Cl)ccc4n3)c[nH]c2c1 26579767 RABNDAPMQLJLLD-UHFFFAOYSA-N 296.732 5.176 0 1 CKAF Cc1ccc(-c2nc(O)c(C=C3CCCCC3)s2)cc1 299836632 NTTQIJYMEATCRH-UHFFFAOYSA-N 285.412 5.172 0 1 CKAF Cc1ccc2nc(/C=C\c3cccc4ccccc34)[nH]c2c1C 587969426 SJCVAJBEZFLJLE-QBFSEMIESA-N 298.389 5.503 0 1 CKAF Clc1ccc(/C=C/C=C/C2=Cc3ccccc3OC2)cc1 64564434 LDJXVYIJDKGYEG-IJIVKGSJSA-N 294.781 5.385 0 1 CKAF Cc1cc(Cl)cc2c(C(C)C)c(-c3cccnc3)[nH]c12 587627334 SQAAOSQVFZOPBJ-UHFFFAOYSA-N 284.790 5.315 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2ccc(C)c(C)c2[nH]1 587966716 FLKAMTVXPVRQIB-ACCUITESSA-N 268.404 5.329 0 1 CKAF CCCCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1 29124295 RGRMJFXCHLLHAS-IEBWSBKVSA-N 288.475 5.563 0 1 CKAF in-vivo CCC/C=C/C=C/C=C/CCCCCCCCC(=O)O 33820309 PGJFZEZVGMGXJZ-ZAJAATJQSA-N 278.436 5.661 0 1 CKAF C/C1=C/CC/C(C)=C/C/C=C(\C)CC[C@H](C(C)C)CC1 103578570 YFJOCWGZGVNLDW-OYZADKOCSA-N 274.492 6.842 0 1 CKAF biogenic,in-vitro C/C1=C\C=C(/C(C)C)CC/C(C)=C/CC/C(C)=C/CC1 147244835 UJUWZMUCEGGBOH-BNLBDFBSSA-N 272.476 6.762 0 1 CKAF C/C(=C\CO)CC/C=C(\C)CC/C=C(\C)Cc1ccccc1 199361639 SOEXKUNUJWOCRZ-OSWOODOJSA-N 298.470 5.621 0 1 CKAF CC(C)c1cc2c(cc1O)C1=CC=CC(C)(C)[C@@H]1CC2 14614476 IPWSPRRNUSUFPS-QGZVFWFLSA-N 268.400 5.057 0 1 CKAF O=C(/C=C/c1ccc2ccccc2c1)c1ccc(Cl)cc1 38888235 BDQKQQMYIJJBSH-WUXMJOGZSA-N 292.765 5.389 0 1 CKAF CC[C@H](C)CCCCC/C=C/CC/C=C\CCCC(=O)O 238789333 RYYKVAYQZKMXOB-XCUIDPAHSA-N 294.479 6.131 0 1 CKAF CC/C(=C\c1nc2ccc(C)c(C)c2[nH]1)c1ccc(C)cc1 587965984 FJOVOEGLEKKDRV-FOWTUZBSSA-N 290.410 5.439 0 1 CKAF C/C(=C/c1nc2cc3ccccc3cc2[nH]1)C1CCCCC1 587967838 MWTYAVUDHUAPPZ-KAMYIIQDSA-N 290.410 5.700 0 1 CKAF CC1=CCC2=C(C(C)C)CC[C@]2(C)C[C@@H]2[C@@H](C)CC[C@@H]12 2356545671 MYDLOFPLBYJMQD-WOGUSJMUSA-N 272.476 6.142 0 1 CKAF CCC=CCC=CCC=CCC=CCC=CCC(=O)O 2356697169 LYJOUWBWJDKKEF-UHFFFAOYSA-N 274.404 5.213 0 1 CKAF CC(C)=CC=C[C@@](C)(O)[C@H]1CC=C(C)CCC=C(C)CC1 2356786619 AZYREPBLIFHXMY-WOJBJXKFSA-N 288.475 5.733 0 1 CKAF CCc1c(-c2ccc(F)cc2)[nH]c2c(C)cc(Cl)cc12 587624172 FKQZBMNAGKEWJG-UHFFFAOYSA-N 287.765 5.498 0 1 CKAF Cc1c(-c2ccccc2F)[nH]c2c(C)cc(Cl)cc12 587624799 SAFIXWNWKAZIFU-UHFFFAOYSA-N 273.738 5.244 0 1 CKAF CCc1c(-c2ccc(F)cc2)[nH]c2cc(Cl)c(F)cc12 587631043 VQSDEEQPCIDHIT-UHFFFAOYSA-N 291.728 5.329 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(-c3cccc(F)c3)c2c1 587640912 GMIHNHKPKPXGPQ-LBPRGKRZSA-N 281.374 5.796 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3ccc(F)cc3)c(N)c2c1 587641511 JPFSQBNTFLKUNT-NSHDSACASA-N 282.362 5.070 0 1 CKAF Cc1ccc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c2c1 587961700 NVXPPCOFTKUXFE-UHFFFAOYSA-N 298.389 5.129 0 1 CKAF CCCC[C@@H](O)C=CCCCCCCCCCCC(=O)O 2356549208 VHQSNGBMILZKKF-QGZVFWFLSA-N 298.467 5.079 0 1 CKAF C=CC(C)=CC[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 2356667991 ZAZVCYBIABTSJR-RAUXBKROSA-N 290.491 5.502 0 1 CKAF CC[C@@H](C)CC/C=C/C(C)=C/[C@H](C)C/C=C/C=C/C(=O)O 14822622 AHLLEVZDNYBWMJ-SCSFZPQPSA-N 290.447 5.538 0 1 CKAF CC(C)=CCC[C@@H](C)[C@@H]1CC=C(C)[C@@H]2CC=C(C)[C@H]2[C@@H]1O 38957309 QHFVETGCBIHSLB-RBUQIHAASA-N 288.475 5.278 0 1 CKAF CCCCCC[C@@H](C)CCCCCCCC[C@@H](O)CO 102186268 CMLNPCMUDFVTRF-QZTJIDSGSA-N 286.500 5.067 0 1 CKAF C1=C([C@H]2CCCc3c2nc2cccc4c2c3CC4)CCCC1 587215475 OTXLALBNSDWMLG-MRXNPFEDSA-N 289.422 5.254 0 1 CKAF Cc1c(-c2ccc(F)c(F)c2)[nH]c2c(C)cc(Cl)cc12 587624869 VSLPDOREEOIOED-UHFFFAOYSA-N 291.728 5.383 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3cccc(F)c3)c(C)c2c1 587643365 TWJQIAPDSSKDBG-GFCCVEGCSA-N 281.374 5.796 0 1 CKAF Clc1ccc(-c2nc3ccccc3c3cc[nH]c23)cc1 1857629420 JHOVZUYLMGOETF-UHFFFAOYSA-N 278.742 5.037 0 1 CKAF CCCCCC=CCCC=CCC[C@@H](C)CCC(=O)O 2356374831 HNLWSHWQZXSOLR-QGZVFWFLSA-N 280.452 5.740 0 1 CKAF CC1=CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@]23C)[C@H]1CO 2356424402 URRUSDHNWZECKY-PNDFQMOFSA-N 290.491 5.194 0 1 CKAF CC(C)=CCC[C@]1(C)CC=C2C[C@@](C)(CC[C@@H]2O)[C@@H]2C[C@@H]21 2356798384 PFYLUYIXVNUAAL-PXTPFGJHSA-N 288.475 5.256 0 1 CKAF CC1=CC[C@]23C[C@H]1C[C@H]2CC[C@H]1C(C)(C)CCC[C@@]13C 199707722 OQLQRDAXEXXZKZ-JOMPHRNESA-N 272.476 5.975 0 3 CKAF c1ccc(-c2[nH]c(-c3ccccc3)c3c2C2CCC3CC2)cc1 1490272 XSQIFOBXHQHFTI-UHFFFAOYSA-N 299.417 6.104 0 1 CKAF FC(F)(F)c1ccc(Nc2nsc3ccccc23)cc1 45255326 YGBMOGGXSOVXLF-UHFFFAOYSA-N 294.301 5.059 0 1 CKAF Cc1cc(Br)c2c(C)ccc(C(C)C)cc1-2 85947583 VJIVSYPFUBBXEU-UHFFFAOYSA-N 277.205 5.294 0 1 CKAF CCCC/C=C\CCCCCCCc1cccc(O)c1 199108485 OTYINVFQXIKPBE-WAYWQWQTSA-N 274.448 6.022 0 1 CKAF C[C@H]1C[C@H]2[C@H](CC[C@@]3(C)C(=O)CC[C@@H]23)[C@]2(C)CCCC=C12 261169364 SPQYFKZBWJXPTC-IAUCTOHLSA-N 286.459 5.154 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(-c3cccnc3)c2c1 587644254 ROSJHYMOCGZMOI-LBPRGKRZSA-N 264.372 5.052 0 1 CKAF CC(=O)[C@@H]1CC(CCC=C(C)C)=CC[C@@H]1c1ccccc1 1857644211 VKTFBYKPTCQDPZ-UXHICEINSA-N 282.427 5.442 0 1 CKAF CCCCC/C=C/C/C=C/CCCCCCC(=O)OCC 238780426 ZRSMBKIADHSVPV-MVKOLZDDSA-N 294.479 5.973 0 1 CKAF CCCCC=CCCCCCCCCOC(=O)CC 2356428303 GJYGDUYWEGDOCY-UHFFFAOYSA-N 268.441 5.417 0 1 CKAF Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccn[nH]1 169352545 GMNXEEJYFFLMRH-UHFFFAOYSA-N 299.377 5.047 0 1 CKAF CC/C=C\CC1=C(C)Cc2c1nc1cccc3c1c2CC3 587215242 KCDCXOCJZQCGDM-PLNGDYQASA-N 275.395 5.019 0 1 CKAF Cc1ccc(-c2nc(-c3cccc(Cl)c3)cs2)o1 587920498 MMXYZLPVMMUWIP-UHFFFAOYSA-N 275.760 5.032 0 1 CKAF CC1=CC[C@@H]2[C@H](C(C)C)CC(=O)[C@@]2(C)C=C2[C@@H](C)CC[C@@H]12 1857585844 RGKCEUJAXSZNIA-IMAGNOHSSA-N 286.459 5.176 0 1 CKAF CC1=C[C@H](O)CC(C)=CC[C@]2(C)CC=C(C(C)C)[C@@H]2CC1 2356610964 DMZHRQKXNJGNTC-YSIASYRMSA-N 288.475 5.423 0 1 CKAF CC[C@]1(CO)CC[C@@H]2C(=CC[C@@H]3C(C)(C)CCC[C@]23C)C1 2356661368 ZBMXHLMCOUMFHH-LFGUQSLTSA-N 290.491 5.338 0 1 CKAF CC1=CCCC(C)(C)[C@@H]1CC[C@@H](C)CCC[C@@H](C)CCO 64516162 KKUMGESABLODEG-YQVWRLOYSA-N 294.523 5.974 0 1 CKAF CCC(C)(C)c1ccc(-c2nc3cc(F)c(C)cc3[nH]2)cc1 586882235 WYXSHDQHPCKMTN-UHFFFAOYSA-N 296.389 5.365 0 1 CKAF CC1=C2C[C@]3(C)CCC(C)(C)[C@@H]3[C@@H]3CC[C@@H](C)[C@]23CC1 2356324103 GQNONAWUSDSPNL-BZEDWVGSSA-N 272.476 5.975 0 1 CKAF C=CC(C)=CC[C@@H]1[C@H](C)CC[C@@H]2C(C)(C)C(=O)CC[C@@]21C 2356330031 OGOIRUGRZGESLI-WOCWXWTJSA-N 288.475 5.567 0 1 CKAF CC(C)=C[C@@H]1C=C(C)[C@@H]2CC[C@H](C)[C@@H]3CC=C(C)[C@@H]1[C@H]32 2356630920 KFTGEVGFJUPPJS-BFRURZPWSA-N 270.460 5.773 0 1 CKAF c1ccc(-c2ccc(-c3cnc4ccccc4n3)s2)cc1 26273879 DNTZOVAPOJWTSU-UHFFFAOYSA-N 288.375 5.025 0 1 CKAF CC(C)=CCC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC=C(C)[C@@H]2[C@@H]13 238748605 ZPYIBBZFPVTBNG-BBSFQMCSSA-N 272.476 5.997 0 1 CKAF c1ccc(C2(c3cc4c5c(cccc5n3)CC4)CCCC2)cc1 587213497 JOYLNVBAJLEJGQ-UHFFFAOYSA-N 299.417 5.194 0 1 CKAF CCc1c(-c2cc(C)sc2C)nc2cccc3c2c1CC3 587216769 LPRPAWWFTHKKJB-UHFFFAOYSA-N 293.435 5.241 0 1 CKAF C[C@@H]1CC[C@@]23[C@H](C)CC[C@@H](C[C@@H]2[C@@]2(C)CC(=O)[C@@H]12)C3(C)C 2356789547 DKOMKFLPFUSHKC-CUJRJQOESA-N 288.475 5.090 0 1 CKAF CCCCCC(CCCCC)c1nc(-c2ccccc2)c[nH]1 27105306 XYWGMJFQZHLYDO-UHFFFAOYSA-N 298.474 6.321 0 1 CKAF in-vivo CCCC/C=C/CC/C=C/CCCCCCCC(=O)OC 33832719 PKIXXJPMNDDDOS-MVQNEBOGSA-N 294.479 5.973 0 1 CKAF biogenic,in-vitro C/C1=C\C[C@@]2(C)CC=C(C(C)(C)O)[C@@H]2CC/C(C)=C/CC1 137771356 FSJNSCXEWKRPRT-UHABCVJESA-N 288.475 5.567 0 1 CKAF O=C(O)c1cccc2cccc(-c3cccc4ccccc34)c12 238751758 VYLQCVVJAGHQKY-UHFFFAOYSA-N 298.341 5.358 0 1 CKAF CCC/C=C\C=C/C=C\C=C\CCCCCCC(=O)O 238753371 FCQPVKRMQXBSAO-ZDBHJJNLSA-N 276.420 5.437 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(-c3ccn(C(C)C)n3)c2c1 587642858 PHAZLCWNBSNKTG-ZDUSSCGKSA-N 295.430 5.434 0 1 CKAF Cc1ccc2c(c1)[C@@H]1CC[C@H](C(C)C)[C@@H]1CC[C@H]2C 2356460626 DDVLXMNEPBBSDH-XYVMCAHJSA-N 256.433 5.658 0 1 CKAF CCC1(CC)CCC[C@]2(C)c3ccc(C)cc3C(=O)C[C@H]12 2356740723 FSTCEMBSEIVJTN-RBUKOAKNSA-N 284.443 5.446 0 1 CKAF C[C@@H]1C[C@@]23CC[C@@H]4[C@@H](CCCC4(C)C)[C@H]2CC[C@H]1C3 2356748095 UIXMIBNGPQGJJJ-CQQDWVGSSA-N 260.465 5.665 0 1 CKAF Cn1ccc2c(-c3ccccc3F)cc3c(c21)[C@H]1CC[C@H]3C1 102869461 WLHGXQAUHKGIAN-STQMWFEESA-N 291.369 5.349 0 3 CKAF CC1=CCC[C@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC/C(C)=C/CO 13401768 PQTMZYKTDFKGKV-DGLGTODWSA-N 290.491 5.504 0 1 CKAF Cc1cc(O)c(C(C)C)cc1-c1cc(C(C)C)c(O)cc1C 13484743 GMAFBTGNDCTIIU-UHFFFAOYSA-N 298.426 5.628 0 1 CKAF CC1=CC(C)(C)Nc2ccc(-c3cccc(F)c3)cc21 13780965 CHYOXMTWROVBDX-UHFFFAOYSA-N 267.347 5.100 0 1 CKAF CC[C@@H](C)OC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)C 29317368 BVNNIILRRQSIIG-YZTFJMAISA-N 294.479 5.683 0 1 CKAF COC(=O)/C=C(\C)CC[C@@H]1CCC[C@H]2[C@H](C)CCC[C@]12C 238739985 ZSKBFNZUYWDEOK-MYXJGNQLSA-N 292.463 5.129 0 1 CKAF CC1=CC(C)(C)Nc2ccc(-c3cccs3)cc21 3832325 BHNUPBIVKPEBRD-UHFFFAOYSA-N 255.386 5.023 0 1 CKAF CC(C)=CCC/C=C(\C)CC[C@H]1C(C)(C)[C@@H]2CC[C@@]1(C)O2 238757730 AQSIUPQOWSEZOG-JZKNUJGNSA-N 290.491 6.053 0 1 CKAF CC(C)=CC/C=C(/C)[C@H]1C/C=C(/C)CC/C=C(\C)CC1 238781198 RJFRLXFXOBUPFW-IUDDPRKRSA-N 272.476 6.762 0 1 CKAF CC=C[C@@H](C)C=C(C=C(C)C=Cc1ccccc1)CC 2356589591 KQGYMMGKJDWLFH-QGZVFWFLSA-N 266.428 6.195 0 1 CKAF CCCCC/C=C\CCCC/C=C\C/C=C\CC(=O)O 27321231 BVJCPNSMLBDRQD-IJJPYCETSA-N 278.436 5.661 0 1 CKAF CC(C)CCCCCC(=O)CCCCCCCCC(=O)O 33822329 DXSQWDXMGNYMDL-UHFFFAOYSA-N 298.467 5.367 0 1 CKAF CCCCC[C@@H](C)CCC[C@@H](C)C[C@@H](C)CC(C)C 59380441 RLENBLIPUDEJMW-QRVBRYPASA-N 268.529 7.082 0 1 CKAF in-vitro CC(C)[C@H]1CC[C@@H]2[C@@H](CC[C@@H]3[C@@H](C)CCC[C@@]32C)C1 117845253 HTNCYKZTYXSRHL-ZUQJMZMUSA-N 262.481 5.911 0 1 CKAF Cc1ccc2c(c1)[C@H]1CC[C@H](C(C)C)[C@@H]1CC[C@H]2C 238770206 DDVLXMNEPBBSDH-LMSBXDPUSA-N 256.433 5.658 0 1 CKAF C[C@@H]1CCC[C@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@]21C 238779335 JAQCKRGOHDLTRL-SMYFESCOSA-N 262.481 6.055 0 1 CKAF CCCc1c(-c2ccc(Cl)cc2)[nH]c2cccc(F)c12 587632731 JOEWOTKDBWTXGQ-UHFFFAOYSA-N 287.765 5.580 0 1 CKAF CC1=CC[C@@H]2C(C)(C)CC[C@]2(C)C=C2[C@@H](C)CC[C@H]2C1 2356388562 JZGOFJIAHJJJDK-JSFADZTLSA-N 272.476 6.142 0 1 CKAF CC=Cc1ccc2c(c1)[C@@H](C)[C@@H](c1ccc(C)c(OC)c1)O2 2356717114 HGNPGFDIBNXRSE-VLIAUNLRSA-N 294.394 5.274 0 1 CKAF Clc1ccc2c(c1)Sc1cnc3ccccc3c1N2 98083111 JWDGGFMNFDEQOQ-UHFFFAOYSA-N 284.771 5.096 0 1 CKAF CCCC/C=C\[C@@H](O)CCCCCCCCCCC(=O)O 169622059 SOMSSWWRWUAFKK-VWILAXROSA-N 298.467 5.079 0 1 CKAF CC1(C)CCC[C@]2(C)[C@H](C=Cc3ccoc3)CCC[C@H]12 2356448895 STILUCCUBLROHD-YQVWRLOYSA-N 272.432 5.926 0 1 CKAF CCCCCC=CCC=CCCCCC=CCC(=O)OC 2356456296 YIBMJQICEPWMPO-UHFFFAOYSA-N 292.463 5.749 0 1 CKAF CC(C)=CCCC(C)=CCC[C@H](C)[C@H]1CC=C(C)CC1 2356777678 BLXKKGWYSZTJNO-PMACEKPBSA-N 274.492 6.842 0 1 CKAF CC/C=C\C=C/CCCCCCCCCCOC(C)=O 33839807 JDEZPVDDXSKIMP-RZSVFLSASA-N 280.452 5.583 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2ccc(OC(C)C)cc2[nH]1 587968796 UEVJZWCHQJWNFV-RVDMUPIBSA-N 298.430 5.500 0 1 CKAF Cc1nc2cc(Cl)cc(Cl)c2cc1C1=CCCCC1 653864159 PIJQLZPDQBVATL-UHFFFAOYSA-N 292.209 5.807 0 1 CKAF CC=CC=Cc1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1 2356570700 SEKUOZUOBHHCMJ-UHFFFAOYSA-N 296.366 5.049 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]13CC[C@@](C)(CC[C@H]12)C3 2356641022 YCKKQNLYSGRKQV-LERVOYGESA-N 274.492 6.199 0 1 CKAF C/C1=C\C[C@]2(C)CC=C(C(C)C)[C@H]2CC/C(C)=C/CC1 238734744 AVWWVFYVLUWTBQ-WSHNDMGWSA-N 272.476 6.452 0 1 CKAF CC(C)=C[C@H]1Cc2c(C)ccc3cc(C(C)C)c(C)c(c23)O1 238785345 YDSJCZYWXYYVDT-KRWDZBQOSA-N 294.438 5.850 0 1 CKAF Cc1ccccc1-c1csc2nc(-c3ccccc3)cn12 299826068 YNKOIUSNJRELHG-UHFFFAOYSA-N 290.391 5.038 0 1 CKAF Clc1cccc(-c2csc(CC3CCCC3)n2)c1 587920475 LLRYNBVAMRMXQJ-UHFFFAOYSA-N 277.820 5.196 0 1 CKAF CC(C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)C[C@](C)(O)C[C@@H]3C[C@@]321 2356506732 OOBSPOPUAHRBMY-UVIHBWEYSA-N 290.491 5.026 0 1 CKAF C[C@@H]1C(=CCO)CC[C@@H]2[C@@H]1CC[C@@H]1C(C)(C)CCC[C@@]21C 2356537455 SUOAJIGEPHEMQV-SVEODPQUSA-N 290.491 5.194 0 1 CKAF CC1=C[C@@H]2[C@H](CC1)C(C)=CC[C@H]2[C@@H](C)CC=CC(C)C 2356800482 RAIKMLIBLHQCDI-OJAHFUOMSA-N 272.476 6.164 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C)c(-c3ccncc3)c2c1 587643357 DKJSUVARBGYZAC-GFCCVEGCSA-N 264.372 5.052 0 1 CKAF CC1=CC[C@@H]2[C@H](C1)[C@@H]1CC[C@H](C(C)C)[C@@]1(C)CC[C@@]2(C)O 2356527790 NGOAARVMNRCZEX-DAUOMPHXSA-N 290.491 5.192 0 1 CKAF CC(C)c1cc2c(cc1O)CC1=CCCC(C)(C)[C@@H]1CC2 14515148 GSLVTONCLQJXSA-GOSISDBHSA-N 284.443 5.367 0 1 CKAF c1ccc(Nc2nc(-c3ccccc3)c3ccccc3n2)cc1 169350825 VXEWCUCPJNZHGH-UHFFFAOYSA-N 297.361 5.040 0 1 CKAF Cc1c(-c2c(F)cccc2Cl)nc2cccc3c2c1CC3 587210603 RYLDGCJKHHWMIF-UHFFFAOYSA-N 297.760 5.101 0 1 CKAF CC(C)(C)c1nc2cccc3c2c(c1CC1CCCC1)CC3 587214960 XPTFEPOTOULQPM-UHFFFAOYSA-N 293.454 5.364 0 1 CKAF Cc1ccc(CC(=O)c2coc3ccc(Cl)cc23)c(C)c1 587275493 AVXJIBALLJVSJC-UHFFFAOYSA-N 298.769 5.128 0 1 CKAF Cc1[nH]c2cc(Cl)c(F)cc2c1-c1ccccc1Cl 587629130 VRPHSUNLHVXZFP-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF Fc1ccc(Nc2ccc(Oc3ccccc3)cc2)cc1 1857645803 VVEIQNAJYXKJNT-UHFFFAOYSA-N 279.314 5.362 0 1 CKAF C1=C(c2ccccc2)Sc2ccccc2-n2cccc21 13603874 XBVRXEAOFZWJAH-UHFFFAOYSA-N 275.376 5.081 0 1 CKAF in-vivo C/C=C/CCCCCCCCCCCCCCC(=O)O 33820284 DPUHOWDIWWPPIP-NSCUHMNNSA-N 282.468 6.109 0 1 CKAF CC[C@H](C)CCCC/C=C/CCCCCCCO 33820538 QRFJDYPDABYWFH-UABRLCRWSA-N 254.458 5.482 0 1 CKAF CCc1ccc2nc(/C=C/c3cccc4ccccc34)[nH]c2c1 587969468 UCMRAZCLENDSPD-ACCUITESSA-N 298.389 5.449 0 1 CKAF CC1=CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356322681 XLIKQOJPSHZPTD-MWVHYEFZSA-N 286.459 5.154 0 1 CKAF C=C1C=C2CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 26738180 ZCWJOLNRFYBZJQ-ORZNMBHWSA-N 284.443 5.075 0 1 CKAF CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)C(=O)O 34058612 PAHGJZDQXIOYTH-KURKYZTESA-N 298.511 6.146 0 1 CKAF in-vitro Oc1cccc(-c2ccc(-c3ccc(F)c(F)c3)s2)c1 45245702 PKUPEZBIFLWEBN-UHFFFAOYSA-N 288.318 5.066 0 1 CKAF in-vivo CC(C)=CCC[C@@H](C)[C@H]1CC/C(C)=C\CCc2cocc21 15199828 GMTKEPFGCNZLDV-BLUWKUTNSA-N 286.459 6.418 0 1 CKAF CC1=C[C@]23CC[C@H]1C[C@@H]2[C@]1(C)CCCC(C)(C)[C@@H]1CC3 85742928 IHPFOQKQHPUQBG-OCBLOMHFSA-N 272.476 5.975 0 1 CKAF C/C=C\C/C=C\CC/C=C\CCCCCCCC(=O)O 238740300 URICKULZPCAYSQ-DNCVSKIPSA-N 278.436 5.661 0 1 CKAF c1cc(-c2cc3c4c(cccc4n2)CC3)c2sccc2c1 587360318 MONZFTOFMBAPQM-UHFFFAOYSA-N 287.387 5.215 0 1 CKAF CCC=C[C@H](CC)CCC[C@]1(CC)C=C(CC)C(=O)O1 2356695865 ZOVPLJJDPDLGND-MAUKXSAKSA-N 278.436 5.191 0 1 CKAF Cc1cccc2c1CC[C@@H](C)[C@]2(C)CCc1ccoc1 15169827 AGGPUUMEPJTKDC-BEFAXECRSA-N 268.400 5.061 0 1 CKAF Cc1ccc([C@@H](C)c2nc3ccccc3s2)c(C)c1 64549536 KDVGSNNINKOFHY-CYBMUJFWSA-N 267.397 5.065 0 1 CKAF CCCC[C@H]1Cc2ccc(Cl)cc2[C@@H](c2ccccc2)N1 72180345 RDBWKVPKNAUJBE-PKOBYXMFSA-N 299.845 5.134 0 1 CKAF CC(C)=CCC/C(C)=C/CO[C@@H]1C[C@@H](C)CCC1=C(C)C 73336055 ROFKYURWCRTDMY-XICVUOHBSA-N 290.491 6.221 0 1 CKAF CCc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1CC 586878265 BWHPZTIOWIKCFF-UHFFFAOYSA-N 284.790 5.008 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C(F)(F)F)c(SC)c2c1 587642429 RVQAZLLVRUNNPE-QMMMGPOBSA-N 287.350 5.422 0 1 CKAF Cc1ccc(-c2csc(C3CCCCC3)n2)cc1C 587920377 IXDLRYONZBAFCZ-UHFFFAOYSA-N 271.429 5.475 0 1 CKAF COc1cc(Cl)cc2cc(-c3ccc(Cl)cc3)oc12 1772571517 YWKBCMSWGJKHAQ-UHFFFAOYSA-N 293.149 5.415 0 1 CKAF CC(C)c1ccc(NC(=O)C=Cc2ccccc2Cl)cc1 1857588338 FBGYWUCFGDTKJU-UHFFFAOYSA-N 299.801 5.115 0 1 CKAF c1ccc(-c2cc(-c3ccccc3)c3cccccc2-3)cc1 90755208 YKIVKUKOVWMUOW-UHFFFAOYSA-N 280.370 6.125 0 1 CKAF CCCCCc1c(CCC)nc2cccc3c2c1CC3 587214074 NWVRKFHHMGLMIB-UHFFFAOYSA-N 267.416 5.019 0 1 CKAF Fc1ccc2c(C3CC3)c(-c3ccc(Cl)cc3)[nH]c2c1 587632895 MQYJCTGEEDKFHO-UHFFFAOYSA-N 285.749 5.505 0 1 CKAF Cc1ccc(-c2csc(Cc3cccc(F)c3)n2)cc1C 587921230 UCBWYIJZSIECKU-UHFFFAOYSA-N 297.398 5.157 0 1 CKAF CC(C)CCC=CCC=CCCCCCCCC(=O)O 2356460136 KKJAXBPWKAUMLB-UHFFFAOYSA-N 280.452 5.740 0 1 CKAF CC[C@H](c1ccc(C)c(O)c1)[C@H](CC)c1ccc(C)c(O)c1 27656694 YXZXJVNNNQNQPL-QZTJIDSGSA-N 298.426 5.402 0 1 CKAF CCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1 29124418 WMICXNJEJDOUPN-FUHWJXTLSA-N 274.448 5.173 0 1 CKAF in-vivo CC1=C(CC/C(C)=C/CO)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1 238767308 IOHVFDUBRDGOCE-DSTXGFKJSA-N 290.491 5.648 0 1 CKAF CCC(=O)c1c(C(F)(F)F)[nH]c2ccc([C@H](C)CC)cc12 587642524 UBPQKRMNWKZWRU-SECBINFHSA-N 297.320 5.293 0 1 CKAF Cc1ccccc1[C@H]1C(=O)[C@@H]2C=C3C(C)(C)CCC[C@]3(C)[C@@H]21 653784855 JQFFFKPSLSCJLD-OCQZMCQHSA-N 294.438 5.050 0 1 CKAF C[C@@H]1CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@]32C)[C@@H]1C 2356385282 VITLFESFCZRALP-ZLDOSZBNSA-N 276.508 6.301 0 1 CKAF CCC=Cc1c(C)c2c(c3[nH]ccc13)[C@H](C)C[C@H]2C 2356702871 YGJOTNUEIJGQSG-VXGBXAGGSA-N 253.389 5.510 0 1 CKAF CC1=CCC=C(C)CC[C@H](C(C)C)CCC(C)=CCC1 2356773392 YFJOCWGZGVNLDW-FQEVSTJZSA-N 274.492 6.842 0 1 CKAF CCCC[C@H]1Nc2ccccc2-c2ccnc(Cl)c21 5597029 TULOOINHMOTZBC-CQSZACIVSA-N 272.779 5.059 0 1 CKAF c1ccc(Nc2ccnc3ccc(-c4ccccc4)cc23)cc1 58487391 TXRKWTYKOAPCCF-UHFFFAOYSA-N 296.373 5.645 0 1 CKAF Cc1cc(C)c(Nc2cc(Cl)cc(Cl)c2)c(C)c1 95593523 USBLJXIMISZXSQ-UHFFFAOYSA-N 280.198 5.662 0 1 CKAF CC[C@H](C)CC[C@@H]1[C@H](C)CC[C@@H]2C(C)(C)CCC[C@]12C 263637221 LEWJAHURGICVRE-VAVNGKDRSA-N 278.524 6.691 0 1 CKAF CCC[C@@H](c1ccccc1)[C@H]1NCCc2c1sc(C)c2C 963015231 AINGWSHRYMRHMF-ZWKOTPCHSA-N 299.483 5.136 0 1 CKAF CC(C)=CCC[C@H](C)[C@H]1CCC(C)=C2CCC(C)=C[C@@H]21 2356713611 NEOTVESYBAOMRN-DBVUQKKJSA-N 272.476 6.452 0 1 CKAF Cc1ccc2c(c1)CCNc1cc(Cl)c(Cl)cc1O2 26391040 XSBQPHALWUFHSD-UHFFFAOYSA-N 294.181 5.062 0 1 CKAF CC1(C)CCCN(CCC[C@@H]2CCCCc3ccccc32)C1 73275551 KQMSCDYNHPOPHW-IBGZPJMESA-N 299.502 5.399 0 1 CKAF Cc1cc(C)c2[nH]c(/C=C\c3cccc4ccccc34)nc2c1 587969750 WCOFQRKRGCWADL-KHPPLWFESA-N 298.389 5.503 0 1 CKAF CC/C=C/C=C/C=C/CCCCCCCCCC(=O)O 34997281 ZSXWVPXJLXTOQQ-ARQDATDDSA-N 278.436 5.661 0 1 CKAF in-vitro CCCCN(CCCC)c1nccc2[nH]c3ccccc3c12 40976200 WRDBZGPLVCMJEY-UHFFFAOYSA-N 295.430 5.123 0 1 CKAF C/C1=C\C[C@@H](O)/C(C)=C/CC2=CC[C@H](C(C)C)[C@@]2(C)CC1 238769267 XMRZBYLPBMUDBV-VMYUVBBFSA-N 288.475 5.423 0 1 CKAF Cc1ccccc1-c1cc(C(C)(C)C)cc(C(C)C)c1CO 73295903 RMUUYEKBFCANOW-UHFFFAOYSA-N 296.454 5.575 0 1 CKAF CC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC 238789174 NGCPXVOCQWPSJA-AGRJPVHOSA-N 292.463 5.749 0 1 CKAF C[C@@H]1CCC[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)CCC[C@]12C 2356675965 JAQCKRGOHDLTRL-BQUOXIOCSA-N 262.481 6.055 0 1 CKAF CC(C)=CCC/C(C)=C/CC/C(C)=C/[C@H](O)c1ccccc1 5601441 ZNAHOZYZXOHJLX-MCWGOQIPSA-N 298.470 6.139 0 1 CKAF CCc1oc2ccccc2c1-c1nc2cccc(Cl)c2[nH]1 586903468 KFJWPCHESRUVSK-UHFFFAOYSA-N 296.757 5.192 0 1 CKAF Cc1c(-c2cccc(Cl)c2)[nH]c2cc(Cl)c(F)cc12 587629220 YTZRVZIERXBRMD-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF Clc1ccc(Nc2ccc(Oc3ccccc3)cc2)cc1 1857760612 LQTMGXWTMJDYQD-UHFFFAOYSA-N 295.769 5.876 0 1 CKAF CCCCC=CC[C@H](C)CCCCCCCC(=O)O 2356589285 WMIKPXQRACEJET-INIZCTEOSA-N 268.441 5.574 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3ccc(Cl)cc3)c(O)c2c1 587641608 NLPNHEYUMJWJRV-NSHDSACASA-N 299.801 5.707 0 1 CKAF Cc1ccc2nc(/C=C/c3cccc4ccccc34)[nH]c2c1C 587969425 SJCVAJBEZFLJLE-ACCUITESSA-N 298.389 5.503 0 1 CKAF CCCC=CCCCCCCCCCOC(C)=O 2356378462 LAXUVNVWTBEWKE-UHFFFAOYSA-N 254.414 5.027 0 1 CKAF C[C@H]1C[C@]23CC[C@H]1C[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3 84722747 UCOPQLQDVYQSTF-QTGPRJIVSA-N 274.492 6.055 0 1 CKAF Fc1ccc(F)c(-c2csc(C3CCCCC3)n2)c1 587922004 GFXQJJUACFNXAJ-UHFFFAOYSA-N 279.355 5.136 0 1 CKAF CC1=CC[C@H]([C@@H](C)CCNc2ccc(C)cc2)CC1 49089800 TVNBEJYACJRXOP-IRXDYDNUSA-N 257.421 5.180 0 1 CKAF Cc1c(C(F)(F)C(F)(F)F)[nH]c2c(C)cc(Cl)cc12 587624299 KGFFZZPDDPVNMB-UHFFFAOYSA-N 297.654 5.092 0 1 CKAF CCCCCC=C[C@H](C)CCCCCCCC(=O)OC 2356307316 RRXYIXLYNRBVAH-KRWDZBQOSA-N 282.468 5.663 0 1 CKAF CC[C@@H](C)CCCC/C=C\CCCCCCCO 14592052 QRFJDYPDABYWFH-XTKXOIQPSA-N 254.458 5.482 0 1 CKAF Cc1cc(C)c(Nc2cccc(Cl)c2C)c(C)c1 653829314 COHXBRSZZSXMEP-UHFFFAOYSA-N 259.780 5.317 0 1 CKAF CCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 2356708140 FZCOEOXNFITFBE-RTWAWAEBSA-N 294.567 7.782 0 1 CKAF c1csc(-c2ncncc2-c2cc3ccccc3s2)c1 299857247 DZLBNYPRSUBKHJ-UHFFFAOYSA-N 294.404 5.087 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2cc(C)cc(F)c2[nH]1 587968442 QOAQWDSBEVXBCX-ZRDIBKRKSA-N 272.367 5.160 0 1 CKAF CC1=C([C@H](O)Cc2ccc(C(C)C)cc2)C(C)(C)CCC1 1857634645 OOUBOODTFIIVAT-GOSISDBHSA-N 286.459 5.240 0 1 CKAF CCC=CC[C@H](O)C=CC=CCC=CCC=CCCCF 2356429439 UULCYXMGNLOLHW-IBGZPJMESA-N 292.438 5.458 0 1 CKAF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C=CO 2356481935 BLUHKGOSFDHHGX-UFYCRDLUSA-N 296.539 7.133 0 1 CKAF CCCC(=CCl)CC[C@H](C)C=C(C)[C@H]1OC(=O)C[C@@H]1C 2356506077 AIPQHTGCAGXNLG-RVSPLBMKSA-N 298.854 5.223 0 1 CKAF CCC=CC=CC=CC=CCCCCCCCC(=O)OC 2356585250 JOSZZTLGHRSLOI-UHFFFAOYSA-N 290.447 5.525 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@]12O 2356662057 ABBBIIRUFWQHEW-UHBLESBASA-N 288.475 5.112 0 1 CKAF CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=CCCC=C[C@@H]1O 2356808522 YXFNDXHYJORSFN-FHWLQOOXSA-N 276.464 5.423 0 1 CKAF Cc1ccc([C@H](C)c2nc3ccccc3s2)c(C)c1 64549537 KDVGSNNINKOFHY-ZDUSSCGKSA-N 267.397 5.065 0 1 CKAF C[C@@H]1C[C@@]23CC[C@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 238767721 IVZWRQBQDVHDNG-NGDUPAHQSA-N 274.492 6.055 0 1 CKAF C/C=C/C/C=C\CC/C=C\CCCCCCCC(=O)O 238779262 URICKULZPCAYSQ-QZPVNYDTSA-N 278.436 5.661 0 1 CKAF CCc1ccc(-c2cn(C3CCCCC3)c(=S)[nH]2)cc1 13497234 KRFFJZRJIICYEP-UHFFFAOYSA-N 286.444 5.280 0 3 CKAF CC(C)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 14615125 WTZLZVOURGYQPV-ZAWLATJESA-N 280.496 5.416 0 1 CKAF CC(C)c1cc2ccc3c(c2cc1O)CCCC3(C)C 34997220 KIOQDQQTKPLWKV-UHFFFAOYSA-N 268.400 5.283 0 1 CKAF C(=C/c1c(-c2ccccc2)[nH]c2ccccc12)\c1cccnc1 72106825 QQFUJONMTMKUGD-OUKQBFOZSA-N 296.373 5.400 0 1 CKAF C/C1=C/C[C@@H](/C(C)=C/C=C/C(C)(C)O)CC/C(C)=C/CC1 195447464 WHRVEMNVMSIMLA-QIUOCDOUSA-N 288.475 5.733 0 1 CKAF c1cc2c3c(c4c(nc3c1)C1(CCCCC1)CCCC4)CC2 587216014 YICJEIVCGQXMMT-UHFFFAOYSA-N 291.438 5.262 0 1 CKAF CCc1nc2cc(C)cc(C)c2cc1C1=CCCCC1 653915940 BDGBEXMLNAZMIT-UHFFFAOYSA-N 265.400 5.371 0 1 CKAF CCCCCC[C@H](C)CCCCC[C@H](C)C(=O)OC 2356450213 LXIZVGJMKFASHO-HOTGVXAUSA-N 270.457 5.353 0 1 CKAF COc1ccc2c(c1)c1ccccc1n2-c1ccccc1C 209757850 RPMGGJUHVQNHJJ-UHFFFAOYSA-N 287.362 5.101 0 3 CKAF CC[C@H](C)c1ccc2[nH]c(-c3ccccc3)c(N=O)c2c1 587640409 AEESNNSXBZWHJQ-LBPRGKRZSA-N 278.355 5.746 0 1 CKAF Clc1cccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c12 587965137 OIAPDPCJFLOXPL-UHFFFAOYSA-N 298.817 5.056 0 1 CKAF CC/C(=C\c1nc2cc(F)c(F)cc2[nH]1)c1ccc(C)cc1 587965567 BUKRTHLGZHMSFX-XYOKQWHBSA-N 298.336 5.100 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2cc(Cl)cc(F)c2[nH]1 587968058 OFZNQUKYBJWZIF-XFFZJAGNSA-N 292.785 5.505 0 1 CKAF Cc1ccc2nc(/C=C\c3cccc4ccccc34)[nH]c2c1 587969387 RXZWOOXKAXFYET-BENRWUELSA-N 284.362 5.195 0 1 CKAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13CC[C@@](C)(CC[C@H]12)C3 64624166 YCKKQNLYSGRKQV-LHDHZVESSA-N 274.492 6.199 0 1 CKAF in-vitro CC/C=C\C/C=C/C/C=C\C/C=C\C/C=C\CC(=O)OC 238768152 BFGFXYUDHGJDNW-ICYMCEAWSA-N 288.431 5.301 0 1 CKAF CCC(C)(C)c1ccc(-c2nc3c(C)c(C)ccc3[nH]2)cc1 586881884 PKTPMLDPDWEOIE-UHFFFAOYSA-N 292.426 5.534 0 1 CKAF CCCC[C@@H](CC)C(=O)c1coc2ccc(Cl)cc12 587276964 XQUXBWJJUBQSNC-LLVKDONJSA-N 278.779 5.485 0 1 CKAF CC(C)c1ccc(-c2nc(-c3ccc(F)cc3)cs2)cc1 587923207 VDSOVWZLRZXXHG-UHFFFAOYSA-N 297.398 5.740 0 1 CKAF CC[C@@H](C)CCCCCCCCC/C=C\CCC(=O)O 169621959 OPDYKGFCBUWRRR-XSLBHYSZSA-N 282.468 5.964 0 1 CKAF CCO[C@@H]1CC[C@H](C)c2c1cc1occ(C)c1c2C 238732337 JVIQHIOFHODENX-IINYFYTJSA-N 258.361 5.025 0 1 CKAF CC/C=C\C/C=C/C/C=C/CC/C=C\CCCC(=O)O 238757140 DNOBNGNBPVOMLW-PKPLETNASA-N 276.420 5.437 0 1 CKAF C1=CC2=CN(C1)CCCCCCCCCCCCC2 2356871121 XXQPCKHZURQZJI-UHFFFAOYSA-N 261.453 5.437 0 1 CKAF CC1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1 136919562 NYCMBHNGYCIEBW-UHFFFAOYSA-N 286.418 6.182 0 1 CKAF CCCCC[C@H]1CC/C=C\CCCCCCCC(=O)O1 141373681 OUSMULGWGKEVHU-KMDWOBIYSA-N 280.452 5.559 0 1 CKAF Fc1cccc(O[C@@H](c2ccccc2)C2CCCC2)c1 13531054 OZZAAIZMMJPJOM-SFHVURJKSA-N 270.347 5.136 0 1 CKAF CCCCS[C@H]1CCSc2c1ccc1ccccc21 1618235 YKURUWBKTOPJDP-INIZCTEOSA-N 288.481 5.910 0 1 CKAF O=C(O)CCCCCCCCCCCCC1CCCC1 13429831 GPWJVXHWELIFNF-UHFFFAOYSA-N 282.468 5.942 0 1 CKAF CCC/C=C/CC/C=C/CC/C=C/C/C=C/CC(=O)O 238747958 QAECBHSTFKKNOF-SNMKOVQQSA-N 276.420 5.437 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3)c(N=O)c2c1 587640408 AEESNNSXBZWHJQ-GFCCVEGCSA-N 278.355 5.746 0 1 CKAF CC(C)=CCC[C@]1(C)CC=C2C[C@@](C)(CC[C@@H]2O)[C@H]2C[C@@H]21 2356798385 PFYLUYIXVNUAAL-WKWVNEEDSA-N 288.475 5.256 0 1 CKAF C/C1=C/CC[C@@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C\CC1 13384870 YAPXSYXFLHDPCK-AFTTWMLASA-N 290.491 5.813 0 1 CKAF CCCCC[C@H](O)c1cccc(/C=C\c2ccccc2)c1 25987204 SVDHVCQBIRLIRP-KYFVDPIZSA-N 280.411 5.471 0 1 CKAF CCc1cc(O)ccc1[C@@H](C)[C@H](C)c1ccc(O)cc1CC 27888687 NXUFZQXFEWDGDQ-KBPBESRZSA-N 298.426 5.130 0 1 CKAF CCC/C=C\CCCCCCCCCCCCC(=O)O 146783348 JQBJOWDLTJOBRO-PLNGDYQASA-N 282.468 6.109 0 1 CKAF COc1cccc(/C=C/c2cc(Cl)cc(Cl)c2)c1 13607310 DKEUZBJTDBIIIQ-AATRIKPKSA-N 279.166 5.172 0 1 CKAF CN(C)[C@H]1Cc2ccccc2[C@H](C2CCCCCCC2)C1 205434444 CEQYBPQHHPEWRH-ICSRJNTNSA-N 285.475 5.007 0 1 CKAF Cc1ccc2c(c1)[C@@H]1CC[C@H](C(C)C)[C@@H]1CC[C@@H]2C 2356460624 DDVLXMNEPBBSDH-CIRFHOKZSA-N 256.433 5.658 0 1 CKAF CC1=CCC2=CC[C@H](C)[C@@](C)(CCC(C)=CCC1)[C@H]2C 2356598793 BDKFAJAKPXTVOO-CMKODMSKSA-N 272.476 6.452 0 1 CKAF COC(=O)C=C(C)CC[C@@H]1CCC[C@@H]2[C@@H](C)CCC[C@]12C 2356625790 ZSKBFNZUYWDEOK-IMBTUZDBSA-N 292.463 5.129 0 1 CKAF CCCCN(CC)CCC[C@@H]1CCCc2ccccc21 27982820 WLBZHVYQXDLEBH-SFHVURJKSA-N 273.464 5.009 0 1 CKAF CC(C)(C)c1csc(Nc2cccc3c2CCCC3)n1 34040355 UENZENXVZHDCRD-UHFFFAOYSA-N 286.444 5.063 0 1 CKAF CCC=CCC=CCCCCCCCCCCC(=O)OC 2356661859 SQXLGHNKHZNVRT-UHFFFAOYSA-N 294.479 5.973 0 1 CKAF CC[C@H](c1c[nH]c2ccccc12)c1cn(C)c2ccccc12 203451758 BJFNYXTVTSTTAM-CQSZACIVSA-N 288.394 5.202 0 3 CKAF C/C1=C\CC[C@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CC1 156289473 DPKKEAURYKNYJG-KBOGCDMKSA-N 290.491 5.502 0 1 CKAF CC[C@H](C)CCC[C@H]1C[C@H]1CCCCCCC(=O)O 2356787034 BERJXNNKKFPJIO-XHSDSOJGSA-N 268.441 5.264 0 1 CKAF CC(C)=CCC/C(C)=C/COC(C)(C)C1=CC[C@@H](C)CC1 1636664 ZUKJBYYXLKQGHX-UWXVCKHVSA-N 290.491 6.221 0 1 CKAF CC/C=C\C/C=C\C/C=C\CCCC/C=C/CC(=O)O 33820316 JNIPNHCEUZIVID-BPJKAVOUSA-N 276.420 5.437 0 1 CKAF CCCCCC[C@@H]1CCc2c1nc1cccc3c1c2CC3 587213275 HYBLGVOMDMHZTF-OAHLLOKOSA-N 279.427 5.334 0 1 CKAF Cc1ccc(-c2csc(Cc3ccc(F)cc3)n2)cc1C 587920594 KBRRPXWUTVWLCH-UHFFFAOYSA-N 297.398 5.157 0 1 CKAF CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC=C(C)[C@H]2[C@H]31 2356570177 ZPYIBBZFPVTBNG-QIXFSGBHSA-N 272.476 5.997 0 1 CKAF C[C@@H]1CC[C@@H]2[C@@H]3[C@@H]1CC[C@]1(C)CCC[C@](C)(C[C@@]2(C)O)[C@H]31 2356712873 QMUQTWJCAUSPCE-MMDGVZLWSA-N 290.491 5.026 0 1 CKAF CC1(C)[C@H]2CC[C@]1(C)CN(CCCCC1CCCCC1)C2 26389322 CTMXCBBSMKTZMV-AZUAARDMSA-N 291.523 5.495 0 1 CKAF C[C@@H]1CCC[C@@H]([C@@H]2NCCc3c(Cl)cc(Cl)cc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c2c1nc1cccc3c1c2CC3)\c1ccccc1 587216028 YPKQXZCRLADKLJ-SAPNQHFASA-N 297.401 5.210 0 1 CKAF CC(C)c1[nH]c2cc(F)ccc2c1-c1ccc(Cl)cc1 587632932 OFMPZIOFBUZVPL-UHFFFAOYSA-N 287.765 5.751 0 1 CKAF CCCCC/C(=C/c1ccccc1)COC(=O)CC(C)C 1850793 RNKTVAMGERKTEZ-JXAWBTAJSA-N 288.431 5.240 0 1 CKAF endogenous,in-man Cc1cc(/C=C\c2cc(C(C)C)c(O)c(C(C)(C)C)c2)on1 27108201 RFIJJDIBANGTNA-FPLPWBNLSA-N 299.414 5.280 0 1 CKAF CCC/C=C/C/C=C/C=C/CCCCCCCC(=O)O 34997279 STPHBDZEVRWTQO-FAMOWBKMSA-N 278.436 5.661 0 1 CKAF in-vitro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c1ccc(-c2csc(C3CCCCC3)n2)cc1 587924651 HLANVYPEERFTDU-UHFFFAOYSA-N 289.469 5.580 0 1 CKAF C[C@H](c1ccc(C=O)cc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c1cc2c(C=O)c(O)ccc2o1 238778367 MJOBOIUINXCAFQ-BLHCBFLLSA-N 284.355 5.101 0 1 CKAF c1ccc(CC2=C3CCCC[C]3OC3=C2CCCC3)cc1 2356870942 XUAWXCCTXCGGBJ-UHFFFAOYSA-N 279.403 5.490 0 1 CKAF CC(C)CCCCCCC/C=C\CCCCC(=O)O 169621914 DWCHACQTXPELKE-ALCCZGGFSA-N 268.441 5.574 0 1 CKAF CCCCC1CCC(c2nc3cc(C)c(F)cc3[nH]2)CC1 586892679 VLSJSCXPWHSKMA-UHFFFAOYSA-N 288.410 5.474 0 1 CKAF C[C@@H](c1ccc(Cl)cc1)c1cc2c3c(cccc3n1)CC2 587209434 PFZMPQOLJWHDOJ-LBPRGKRZSA-N 293.797 5.139 0 1 CKAF Cc1ccc(C)c(Cc2nc3ccc(C(C)(C)C)cc3[nH]2)c1 587958439 CCQHKVPXTQPCHM-UHFFFAOYSA-N 292.426 5.068 0 1 CKAF CCCCC=CCCCCCCCCC[C@@H](O)OC(C)=O 2356607588 MVHDROJCFVBPTF-SFHVURJKSA-N 298.467 5.125 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@]12CC[C@]3(C)O 34383285 ODCPNBCPLWJVQI-WKSOIMLMSA-N 290.491 5.170 0 1 CKAF biogenic,in-vitro CC(C)=CCC/C=C/CC/C(C)=C/CC/C(C)=C/C(=O)O 38683589 JYTUCTYDVKVRFD-UXTHVSFZSA-N 290.447 5.827 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@]4(C)C=C[C@@]3(CC[C@H]12)C4 59779122 GXMKKDDGINQVBE-LHDHZVESSA-N 272.476 5.975 0 1 CKAF biogenic CC(=C/C=C/C(C)=C/C(=O)O)/C=C/C1=CC[C@H]2C[C@@H]1C2(C)C 71318694 JSBIITUOLHAMQY-LQPLLVJUSA-N 298.426 5.068 0 1 CKAF CCCC/C=C\C/C=C\CCCCCC/C=C/C(=O)OC 238756326 MFIVUFNLVOZACO-MVGKLASVSA-N 292.463 5.749 0 1 CKAF CCCCCC[C@H](C)CCCCC[C@@H](C)C(=O)OC 238777047 LXIZVGJMKFASHO-JKSUJKDBSA-N 270.457 5.353 0 1 CKAF C/C(=C\CO)CC[C@H](C)CCC[C@@H](C)CCCC(C)C 8681420 VNYGDSNUPVEJKI-LRSOOSPMSA-N 282.512 5.974 0 1 CKAF COc1cc2c(cc1C(C)C)C=C[C@@H]1C(C)(C)CCC[C@]21C 13302920 NCPDWQQTBMASKJ-TZIWHRDSSA-N 298.470 5.929 0 1 CKAF CC(C)C[C@H](c1ccc(C(C)C)cc1)[C@@H]1CCCCN1 35090524 OYPZJIHQZRPSNC-MOPGFXCFSA-N 273.464 5.082 0 1 CKAF in-vitro CC(C)=CCCC=C(C)CC[C@H]1C(C)(C)[C@H]2CC[C@@]1(C)O2 2356524667 AQSIUPQOWSEZOG-NLWGTHIKSA-N 290.491 6.053 0 1 CKAF CCCCCC[C@H]1CC[C@H](CCCCCCCC(=O)O)O1 14439179 AQIVDANQKWQSRX-IRXDYDNUSA-N 298.467 5.320 0 1 CKAF endogenous,in-man C/C1=C/C[C@@H](/C(C)=C/C=C/C(C)(C)O)CC/C(C)=C\CC1 195447454 WHRVEMNVMSIMLA-SKVMWETPSA-N 288.475 5.733 0 1 CKAF C[C@@H]1CCC[C@@]2(C)CC[C@H]3CC1=CC[C@]2(C)CC3(C)C 238765720 NDXOGXRHKQWLLG-DJABAAGCSA-N 274.492 6.366 0 1 CKAF C[C@@H]1CC=C[C@](C)([C@H]2CCC[C@H](Cc3cccc(O)c3)C2)C1 2356702520 HNAGDJPHWBGALD-REHHDOPLSA-N 298.470 5.734 0 1 CKAF CCC[C@@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1 35090486 USGRALLMTYXJMV-SWLSCSKDSA-N 286.246 5.019 0 1 CKAF in-vivo CC(C)(C)c1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587213306 IGAVIMMFOJAHGY-UHFFFAOYSA-N 287.406 5.298 0 1 CKAF CC/C(=C/c1nc2ccc(CC)cc2[nH]1)c1ccc(C)cc1 587967177 LZVLCVYEIFGODI-SSZFMOIBSA-N 290.410 5.384 0 1 CKAF CC(=O)OCC=C(C)CCC[C@H](C)CCC=C(C)C 2356416530 WQEUVUMCUDVKRF-OAHLLOKOSA-N 266.425 5.049 0 1 CKAF CC(=CCO)CC[C@]1(C)C2=CCCC(C)(C)[C@@H]2CC[C@@H]1C 2356803531 XFDMFVULYDKCPC-QKLQHJQFSA-N 290.491 5.504 0 1 CKAF CC1=C[C@@H]2[C@H]3[C@H](C(C)C)CC[C@]3(C)CC[C@@]2(C)C[C@@H](O)C1 14695283 GCUQFXKHXKPLMF-XHHHBCLVSA-N 290.491 5.192 0 1 CKAF CC(C)(C)C[C@H](c1ccc(Cl)cc1)[C@@H]1CCCCN1 35090422 DLVMQSXQUZPAKP-CVEARBPZSA-N 279.855 5.002 0 1 CKAF c1ccc(-c2cccc(Nc3noc4ccccc34)c2)cc1 45245927 RPYFHXRGVNEECB-UHFFFAOYSA-N 286.334 5.238 0 1 CKAF in-vivo CC[C@@H](C)c1ccc2[nH]c(C)c(Cc3cccc(F)c3)c2c1 587643166 SDSLQUBJBZNSFE-CYBMUJFWSA-N 295.401 5.720 0 1 CKAF CC(=O)CCC=C(C)CCC=C(C)CC(=O)CC(C)C 2356662544 VSKHIMSIYRKCTC-UHFFFAOYSA-N 278.436 5.034 0 1 CKAF CC1=CC[C@]2(C)CC[C@H](C(C)C)[C@H]2C[C@@H](O)C(C)=CCC1 2356787011 BEEOTVVNTUEKJG-UAFMIMERSA-N 290.491 5.502 0 1 CKAF CCCCC/C=C\CC[C@@H](O)CCCCCCCC(=O)O 14494855 BNZYDQIAPCVNAT-BQLWYNFJSA-N 298.467 5.079 0 1 CKAF biogenic,in-vitro OC1CCCCCCC/C=C/CCCCCCC1 118265850 QNDMQRZWUGHGHY-OWOJBTEDSA-N 252.442 5.379 0 1 CKAF CC/C(=C\c1nc2cc(F)cc(F)c2[nH]1)c1ccc(C)cc1 587968003 REYOJKXCOANAKO-XYOKQWHBSA-N 298.336 5.100 0 1 CKAF Cc1ccc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c2c1C 587970133 ZMJMPZOVGLLEEB-ZIAGYGMSSA-N 270.420 5.110 0 1 CKAF Oc1ccc2c(-c3ccccc3)cc(-c3ccccc3)nc2c1 1772574805 ITWNFOGGHGEXEE-UHFFFAOYSA-N 297.357 5.274 0 1 CKAF CC(C)c1ccc2oc(=S)n(Cc3ccccc3)c2c1 1772622377 WDRALTNFGXDBHR-UHFFFAOYSA-N 283.396 5.135 0 1 CKAF CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(C(C)=O)cc1 27520141 AHRHJUWVNKRCHN-VQTJNVASSA-N 296.410 5.282 0 1 CKAF COc1cc2c(c(C)c1C)O[C@](C)(CCCC(C)C)CC2 299863490 PDUMRKCRCFRTLJ-LJQANCHMSA-N 290.447 5.222 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2cnc3ccccc3c2[nH]1 587968074 ONSJHAZFPRRWOJ-KAMYIIQDSA-N 291.398 5.261 0 1 CKAF CCCC(=CCCC=CCCCCOC(C)=O)CCC 2356383194 CZXDHMZKNAOPHQ-UHFFFAOYSA-N 280.452 5.583 0 1 CKAF CC1=C2C[C@]3(C)CC[C@H](C(C)C)[C@@H]3CC[C@@H](C)C2=CC1 2356630590 XMKOZZYOXTVKCX-NLCWTHGUSA-N 272.476 6.142 0 1 CKAF CC(C)CCC[C@H](C)CCC[C@H](C)CCCc1ccoc1 5758970 CHZUUUHGNBICAM-OALUTQOASA-N 292.507 6.871 0 1 CKAF biogenic CC/C(=C\c1nc2cc(C)cc(F)c2[nH]1)c1ccc(C)cc1 587967127 LHMVAASRWXXAGV-SDNWHVSQSA-N 294.373 5.269 0 1 CKAF CC(C)c1cc2c(cc1O)[C@]1(C)CC[C@H](C)C(C)(C)[C@@H]1C=C2 2356392342 ZKCPEUHGNUEUIZ-JBYOLUDKSA-N 298.470 5.872 0 1 CKAF CC[C@H](C)CC/C=C\C/C=C/CC/C=C\CCCC(=O)O 238787581 CBDCJUVYPOLINT-YJCJATQXSA-N 292.463 5.907 0 1 CKAF CC1=C[C@H](O)CC(C)=CCC2=CC[C@@H](C(C)C)[C@@]2(C)CC1 2356312815 MBNPQTSGPKULRQ-AABGKKOBSA-N 288.475 5.423 0 1 CKAF Cc1ccccc1-c1cc2c(c3c1ccn3C)[C@H]1CC[C@H]2C1 103060427 ISRWIFCDUHHVOO-GJZGRUSLSA-N 287.406 5.518 0 3 CKAF CC/C=C\CCCCCCCCCCCCCCC(=O)O 95557229 WPTRWTPRXZSACO-ARJAWSKDSA-N 296.495 6.499 0 1 CKAF C[C@@]12C=Cc3occc3[C@@H]1CC[C@]13CC[C@@H](CC[C@@H]12)C3 101179619 CTIKNJCRNJKWCM-UZJLFSMRSA-N 268.400 5.387 0 1 CKAF CC(=CCO)CC[C@H](C)CCC[C@H](C)CCCC(C)C 2356695760 VNYGDSNUPVEJKI-QZTJIDSGSA-N 282.512 5.974 0 1 CKAF CC(=CCO)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)CCC[C@@]12C 2356756245 KPOGKOXAZMFZNM-GGPKGHCWSA-N 290.491 5.504 0 1 CKAF CC[C@@H](C)CCCCCCC[C@H](C)CCCCC(=O)O 33820196 RYLGKLLOKWKKRY-SJORKVTESA-N 284.484 6.044 0 1 CKAF CC1=CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@]3(C)C[C@H]2O 2356541175 PJNOSQMCFHDMLC-XXIKZBQNSA-N 288.475 5.256 0 1 CKAF CC1=C2C[C@]3(C)CC[C@H](C(C)C)[C@@H]3CC[C@H](C)C2=CC1 2356630591 XMKOZZYOXTVKCX-ZXUOCUECSA-N 272.476 6.142 0 1 CKAF Cc1c(-c2cccc(Cl)c2F)[nH]c2cc(F)ccc12 587634685 PAZIOLYVDMHSGF-UHFFFAOYSA-N 277.701 5.075 0 1 CKAF CC1=CCC[C@@](C)(O)C=CC(C)(C)CCCC(C)=CCC1 2356871640 YCVGREZCLQMMHB-HXUWFJFHSA-N 290.491 5.957 0 1 CKAF c1ccc(CSc2ccc(-c3ccccn3)cc2)cc1 72122642 XRUCKLXFALUFLY-UHFFFAOYSA-N 277.392 5.041 0 1 CKAF c1ccc(-c2[nH]c(-c3ccccc3)c3c2[C@H]2CC[C@H]3C2)cc1 100869667 GYWDQAIIDHAFSZ-IRXDYDNUSA-N 285.390 5.713 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3ccc(F)cc3)c(N)c2c1 587641510 JPFSQBNTFLKUNT-LLVKDONJSA-N 282.362 5.070 0 1 CKAF CCCCCCc1c[nH]c2ccc(O)c(-c3ccccc3)c12 96018605 XHYVUFGJYIOBIA-UHFFFAOYSA-N 293.410 5.663 0 3 CKAF CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@H]1C[C@@H](O)[C@]3(C)CC[C@@]12C3 1629876 REGKTWSAENSCPF-QBCCGUPOSA-N 290.491 5.170 0 1 CKAF C=C1C=C(c2ccc(C)c(C)c2)Cc2cc(C)ccc21 71789420 PJXCOUKZKVWGNP-UHFFFAOYSA-N 260.380 5.265 0 1 CKAF CC1(C)CCC[C@]2(C)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](C)(O)C3 238755999 FZSRMADKTOBCNT-PCMNTEJDSA-N 290.491 5.170 0 1 CKAF C[C@@H]1CC=C[C@](C)([C@H]2CCC[C@@H](Cc3cccc(O)c3)C2)C1 2356702519 HNAGDJPHWBGALD-IGGJEDBVSA-N 298.470 5.734 0 1 CKAF CC(C)=CCC/C(C)=C/C=C/C(=O)Nc1ccccc1C 40896419 XMHMNLQQOHUYQI-BDHXRYBTSA-N 283.415 5.182 0 1 CKAF C/C1=C/C=C(/C(C)C)CC/C(C)=C\[C@@H](O)C/C(C)=C\CC1 169364024 KVHBSIOULHEOHZ-CXVQMZMDSA-N 288.475 5.733 0 1 CKAF CCCC(CCC)C(=O)O[C@H](C)c1ccc2ccccc2c1 49066717 QDCXSDGPLIDMPU-OAHLLOKOSA-N 298.426 5.660 0 1 CKAF CCc1ccc2nc([C@H](C)SCc3ccccc3)[nH]c2c1 586964098 URMLMTFSYYKHNF-ZDUSSCGKSA-N 296.439 5.120 0 1 CKAF CC1=C2CC[C@H](C)[C@]23C[C@]2(C)CCC(C)(C)[C@@H]2[C@@H]3CC1 2356433824 WFXPJSKWJXCYJM-ABWNYZJXSA-N 272.476 5.975 0 1 CKAF CC(C)=CCC[C@]1(C)[C@@H]2C=C(C)CCC=C(C)CC[C@H]21 2356481306 KYKXKNMWODEXOJ-AQNXPRMDSA-N 272.476 6.452 0 1 CKAF CCC=CC=CCCCCCCCCCCCC(=O)O 2356703127 MRBSEFBDELWZPH-UHFFFAOYSA-N 280.452 5.885 0 1 CKAF CCCCCC[C@@H](CCC1CCCCC1)C(=O)O 1606230 WWDJPNTZDVALDA-HNNXBMFYSA-N 254.414 5.018 0 1 CKAF C/C=C/C=C/c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587206951 POUISZSNSYIMBT-CRBCFSCISA-N 297.357 5.036 0 1 CKAF C/C1=C\CC[C@@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1 118331107 YAPXSYXFLHDPCK-NANKYBSHSA-N 290.491 5.813 0 1 CKAF CCCCC/C=C/C/C=C/C/C=C/C/C=C/C(=O)O 238736161 FNRXVXCSSFNMSP-CGRWFSSPSA-N 262.393 5.046 0 1 CKAF Cc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2cc(F)ccc12 587633082 QXFHYFIAJLQAOV-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF CC(C)=CCC[C@H](C)CCNC1C2CC3CC(C2)CC1C3 1857552768 XNQOUINXDUSWSQ-ZZRKNQPCSA-N 289.507 5.173 0 1 CKAF Cc1cccc2cc(-c3ccc(Br)cc3)oc12 1857656544 LOPVAETYCUIYLJ-UHFFFAOYSA-N 287.156 5.171 0 1 CKAF C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)CC(=O)C[C@@]23C)[C@H]1C 2356340622 UAILOMMIENLFJQ-YDQVPQBGSA-N 286.459 5.176 0 1 CKAF CC=Cc1ccc2oc(-c3ccc4c(c3)OCO4)c(C)c2c1 2356440227 SFFQJYFGYNAPSW-UHFFFAOYSA-N 292.334 5.170 0 1 CKAF CCCCCc1cc(CCCC)sc1-c1ccco1 1637065 GVBPHJDVTRIEAQ-UHFFFAOYSA-N 276.445 6.083 0 1 CKAF CNCCC[C@]12CC[C@H](C3=C1CCCC3)[C@H]1CCCC[C@H]12 72140838 DFUWJGIKQNINNF-IXIUHKBRSA-N 287.491 5.073 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]13C[C@H](CC[C@@H]12)[C@@](C)(O)C3 100780634 FZSRMADKTOBCNT-UXTPAWKISA-N 290.491 5.170 0 1 CKAF endogenous,in-man CC(C)=CCC[C@@H](C)[C@H]1CC=C(C)[C@@H]2CCC(C)=C[C@@H]21 138501023 GRPBKASBCVYYRD-MDNKFWRPSA-N 272.476 6.308 0 1 CKAF CCCCCCc1ccc(Nc2ccccc2C(=O)O)cc1 62260207 WCRLIOWVCOGYBG-UHFFFAOYSA-N 297.398 5.251 0 1 CKAF Cc1ccccc1-c1cc(Nc2nccs2)ccc1C 584904800 OZBQQKIXAODXQL-UHFFFAOYSA-N 280.396 5.171 0 1 CKAF in-vitro CC[C@@H](C)c1ccc2[nH]c(-c3cccc(F)c3F)c(C)c2c1 587642291 MRWQFWXFUHLKLR-LLVKDONJSA-N 299.364 5.935 0 1 CKAF FC(F)c1c(-c2ccccc2)sc2ccccc12 45349381 NPNBZNWETORFIR-UHFFFAOYSA-N 260.308 5.506 0 1 CKAF CCCCCCC(CCCCCC)CCCCCC 105288098 PLHNETQGLPOKGV-UHFFFAOYSA-N 268.529 7.514 0 1 CKAF Cc1cc(Cl)cc2c(N)c(-c3ccc(Cl)cc3)[nH]c12 587624606 PFSCMFFYRPTWAQ-UHFFFAOYSA-N 291.181 5.032 0 1 CKAF CCc1cc(-c2nc(-c3ccc(C)c(C)c3)cs2)ccn1 587920716 NQAYLFOVOBQJHN-UHFFFAOYSA-N 294.423 5.051 0 1 CKAF CC[C@@H](C)OC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)C 29317359 BVNNIILRRQSIIG-HGUYJMTESA-N 294.479 5.683 0 1 CKAF CC(C)CC[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCCN1 35090412 XANSRGJYZPYJFY-IRXDYDNUSA-N 279.855 5.002 0 1 CKAF in-vitro CC/C=C\C/C=C/C/C=C\CCCCCCC(=O)OCC 238789177 NGCPXVOCQWPSJA-WHANONSLSA-N 292.463 5.749 0 1 CKAF CC(C)(C)c1c(-c2ccc(F)cc2)[nH]c2cccc(F)c12 587634803 RTIKICPPKXKODG-UHFFFAOYSA-N 285.337 5.411 0 1 CKAF CSc1ccc(-c2csc(C3CCCC3)n2)cc1 587925168 PIMYRYQVQNSCRR-UHFFFAOYSA-N 275.442 5.190 0 1 CKAF CCCCC/C=C/C/C=C/CCCCCCCC(C)=O 13508590 NYNXWWRZOOJQQC-ZDVGBALWSA-N 278.480 6.389 0 1 CKAF O=C(c1ccccc1)c1oc2ccccc2c1-c1ccccc1 45384277 JZPVYYKYOJOWAT-UHFFFAOYSA-N 298.341 5.331 0 1 CKAF CC1=C[C@H]2[C@H](CC1)C(C)=CC[C@@]1(C)[C@@H](C(C)C)CC[C@H]21 85888880 MZJCHNJBJJJNOV-IVDHNXQLSA-N 272.476 5.997 0 1 CKAF C/C1=C/C[C@@H](C(C)(C)O)CC/C(C)=C\CC/C(C)=C/CC1 136663163 ZJWQYSDAWSDJRA-KQDBNRBFSA-N 290.491 5.957 0 1 CKAF COc1cc(O)cc(/C=C\c2ccccc2)c1CC=C(C)C 195776439 NFAWEPOBHKEHPO-KHPPLWFESA-N 294.394 5.080 0 1 CKAF CC1=CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@@]3(C)C[C@@H]2O 2356541172 PJNOSQMCFHDMLC-DIIXEOIDSA-N 288.475 5.256 0 1 CKAF CC1=CCC=C(C)[C@@H]2CC[C@](C)(O)[C@@H]2C=C(C(C)C)CC1 2356541341 RSROJEDRSDCQOW-ZCNNSNEGSA-N 288.475 5.423 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C)CC(=O)[C@H](C)CC[C@H]12 2356569925 UGBNGEGMTBRTSC-AJYBTWMASA-N 288.475 5.711 0 1 CKAF CCC=CCCCCCCCCCCCOC(C)=O 2356673773 UFAHMCAVBZEXPI-UHFFFAOYSA-N 268.441 5.417 0 1 CKAF CCCC/C=C/C/C=C/CCCCCCCCC(=O)O 13525153 ZODRLJLUCBBQSJ-HHWLVVFRSA-N 280.452 5.885 0 1 CKAF biogenic,in-vitro C1=C[C@H]2CC[C@@H]1c1c(-c3ccccc3)[nH]c(-c3ccccc3)c12 13835391 QYRYFRYBDCRFLV-IYBDPMFKSA-N 297.401 5.880 0 1 CKAF C1=CC2(CCCCC2)Nc2ccc(Oc3ccccc3)cc21 28089540 ZMUKIHTZCUHRFV-UHFFFAOYSA-N 291.394 5.621 0 1 CKAF CN(C/C=C/C1CCCCC1)Cc1cccc2ccccc12 28245763 CONXLGWBYWEKHM-DHZHZOJOSA-N 293.454 5.408 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(CC(F)(F)F)c2c1 587643078 YOIPYEJZKGUEFI-VIFPVBQESA-N 269.310 5.095 0 1 CKAF CCC[C@H](c1ccc(O)cc1)[C@@H](CCC)c1ccc(O)cc1 29407208 GQCUSRCYCALIEA-BGYRXZFFSA-N 298.426 5.565 0 1 CKAF C=C1C=C2CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 36087941 ZCWJOLNRFYBZJQ-QKMNUUQDSA-N 284.443 5.075 0 1 CKAF C/C1=C\[C@H]2C/C(C)=C/CC[C@@](C)(/C=C/[C@H](C(C)C)CC1)O2 238760883 DFZUSTMMROMDEL-PDBVEQMRSA-N 288.475 5.829 0 1 CKAF Cc1ccc(Cl)c(-c2cc3c4c(cccc4n2)CC3)c1F 587210014 AQMKKPIRCIFPIM-UHFFFAOYSA-N 297.760 5.101 0 1 CKAF Cc1cc(C)c(Nc2ccc(Br)cc2)c(C)c1 653831321 OQRLNPXDXJQSKY-UHFFFAOYSA-N 290.204 5.118 0 1 CKAF CCCC/C=C\C/C=C\CCCCCCCCC(=O)O 13525141 ZODRLJLUCBBQSJ-AFJQJTPPSA-N 280.452 5.885 0 1 CKAF C1=C(c2ccccc2)C2(Cc3ccccc3C2)c2ccccc21 43919829 JDAYHXPHXPCKKX-UHFFFAOYSA-N 294.397 5.277 0 1 CKAF CC(C)=CCC/C(C)=C/CC/C=C(\C)CCC=C(C)C 66377931 UXUPDBJCOQWXPC-IWGRKNQJSA-N 274.492 7.152 0 1 CKAF CCCC/C=C/CCC/C=C\CCCCC(=O)O 167079786 CXSQMLRFGUGHJV-QDNCIWMKSA-N 252.398 5.104 0 1 CKAF C/C=C/C=C\c1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1 238787816 SEKUOZUOBHHCMJ-DEQVHDEQSA-N 296.366 5.049 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3ccc(F)cc3)c(O)c2c1 587640542 FKTBZMGWINLBFE-LLVKDONJSA-N 283.346 5.193 0 1 CKAF CC1=C[C@@H]2[C@@H](C(C)C)CCC(C)=C3CCC(C)(C)[C@]32CC1 2356325311 ODFAUAJALPIDBF-YFVAEKQCSA-N 286.503 6.532 0 1 CKAF CC1=CCC2=CC[C@H](C(C)C)[C@]2(C)C[C@@H](O)C(C)=CCC1 2356488895 CPCDVXPRDTVABD-VAMGGRTRSA-N 288.475 5.423 0 1 CKAF CC(=O)CCC=C(C)CCC=C(C)CCC(=O)C(C)C 2356605747 PSKPVVULUXBPSS-UHFFFAOYSA-N 278.436 5.034 0 1 CKAF CC(C)=CCCC(C)=CCc1c[nH]c2ccccc12 2356756068 QFXTUJKVVMOJKG-UHFFFAOYSA-N 253.389 5.403 0 1 CKAF Cc1cc(C)c(-c2noc(C)c2-c2ccccc2)c(C)c1 13583261 XEMGPWMXEPSKFU-UHFFFAOYSA-N 277.367 5.242 0 1 CKAF CCCCC[C@H](c1ccc(Cl)cc1)[C@@H]1CCCCN1 35090406 PAZWPXLTYQROKI-SJORKVTESA-N 279.855 5.146 0 1 CKAF in-vivo CC(C)(C)c1cccc2nc(/C=C\c3ccsc3)[nH]c12 587025043 FCBUJLRTEBLPFG-FPLPWBNLSA-N 282.412 5.092 0 1 CKAF CC1=C(CC[C@H](C)CCO)[C@]2(C)CCCC(C)(C)[C@@H]2CC1 2356542573 XKPWXFGNKDNUCP-QSFXBCCZSA-N 292.507 5.728 0 1 CKAF CC(=CCCc1cccnc1)CCC1=C(C)CCCC1(C)C 2356765751 MKWDPEIIVVAGKS-UHFFFAOYSA-N 297.486 6.267 0 1 CKAF Cc1ccc(Nc2ccc(Oc3ccccc3)cc2)cc1 196161594 YFRWTLJZONDCTJ-UHFFFAOYSA-N 275.351 5.531 0 1 CKAF Cc1cc2nc(-c3c(C)ccc4ccccc34)[nH]c2cc1F 586884175 QLXUXWAYGPBRIE-UHFFFAOYSA-N 290.341 5.139 0 1 CKAF CCCCCC[C@@]1(CC)NCCc2c1sc(C)c2C 963025939 PFTVYFFZRLYXHY-QGZVFWFLSA-N 279.493 5.086 0 1 CKAF CCCCC=CCCCC=CC=CCCCOC(C)=O 2356529643 OBUFHUJYTJTQRE-UHFFFAOYSA-N 278.436 5.359 0 1 CKAF Cc1ccc2c(Nc3ccccc3)c3c(nc2c1)CCCC3 49036535 DZAMPWWGUXWQMU-UHFFFAOYSA-N 288.394 5.166 0 1 CKAF CC1=CCC[C@@H]2[C@@](C)(CCC3=CCOC3)[C@H](C)CC[C@@]12C 169336328 JJMJYXWBOKUIKH-GTAWCEEGSA-N 288.475 5.522 0 1 CKAF CC1=CC[C@H]2[C@H](C1)[C@H]1CC[C@H](C(C)C)[C@]1(C)CC[C@@]2(C)O 238778267 NGOAARVMNRCZEX-QONVVCGCSA-N 290.491 5.192 0 1 CKAF C[C@@H]1CC[C@]2(C)C=CCC[C@H]2[C@@]1(C)/C=C(/O)c1ccoc1 253633628 JSZMMZPHZGDEKG-DCRPNRPZSA-N 286.415 5.587 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3ccccn3)c(C)c2c1 587644540 ZLRMIYSZPONQDB-LBPRGKRZSA-N 264.372 5.052 0 1 CKAF Cc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2c1C 587965674 CPFIDXPXTLODFM-UHFFFAOYSA-N 292.426 5.019 0 1 CKAF CC1=CC[C@]2(C)CC[C@H](C(C)(C)O)[C@H]2CCC(C)=CCC1 2356388030 OEBBSSBZPLXOHC-NLWGTHIKSA-N 290.491 5.647 0 1 CKAF Oc1cccc(-c2ccc(-c3ccc(Cl)s3)cc2)c1 49785837 ABAQWDXYFZGNGR-UHFFFAOYSA-N 286.783 5.441 0 1 CKAF in-vivo Cc1ccc(NC(=O)Oc2cc(C(C)C)ccc2C)cc1 1772604501 SJGICWWJDAAZJC-UHFFFAOYSA-N 283.371 5.038 0 1 CKAF CC(=O)[C@H]1CCC=C(CC/C=C(\C)CCC=C(C)C)C1 238735664 KLRAOQHDNKCTPN-XLCPLWEUSA-N 274.448 5.775 0 1 CKAF C/C(=C\c1nc2cc(Cl)c(F)cc2[nH]1)C1CCCCC1 587967834 MVOCZIRIXGLIGU-JXMROGBWSA-N 292.785 5.339 0 1 CKAF Cc1cc(C)c2[nH]c([C@@H]3CC[C@@H](C(C)(C)C)C3)nc2c1 587968380 BKKCAQSBTGJMOY-ZIAGYGMSSA-N 270.420 5.110 0 1 CKAF CC1=CC[C@@]2(C)CC[C@@]3(C)CCC(C)(C)CC3=C2CC1 2356326720 YOIRRAMAGAXTPB-VQTJNVASSA-N 272.476 6.430 0 1 CKAF CCC=CCC=CCCO[C@@H]1CC[C@H](CCCCC)O1 2356646734 NOWSFOHDHMDSDK-ROUUACIJSA-N 280.452 5.391 0 1 CKAF Oc1cc(C2CCCCC2)c(O)cc1C1CCCCC1 6091090 OZYDNAYFQHBMOM-UHFFFAOYSA-N 274.404 5.193 0 1 CKAF CCCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12 13489974 GMMHLRXVGDOCDA-UHFFFAOYSA-N 287.765 5.376 0 1 CKAF CC/C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 95486086 FZCOEOXNFITFBE-PTMJIXQCSA-N 294.567 7.782 0 1 CKAF biogenic,in-vitro CCC[C@H](C)CCCCCCCCC[C@@H](C)CC 148613650 XDFBSNGOKYBOTG-ROUUACIJSA-N 254.502 6.980 0 1 CKAF CC/C=C\C=C/C=C\C=C\CCCCOC(=O)CC(C)C 238759217 WJYSTTNGGAMFLF-JDMHARMQSA-N 290.447 5.381 0 1 CKAF CC(C)c1cc2c(cc1O)[C@]1(C)CC[C@H](C)C(C)(C)[C@H]1C=C2 2356392345 ZKCPEUHGNUEUIZ-ZKYUUJBMSA-N 298.470 5.872 0 1 CKAF CCCCOP1(=O)C=C(C)C(=C(Cl)Cl)C(C)=C1 1630769 LGIVALBYJSDCTP-UHFFFAOYSA-N 295.146 5.592 0 1 CKAF CCC[C@H](C)CCCCC[C@H](C)CCCC(C)=O 15120869 VMRHXPSMLGLNCM-HOTGVXAUSA-N 254.458 5.769 0 1 CKAF CC1=CC[C@]2(C)CC[C@H](C(C)C)[C@@H]2C[C@H](O)C(C)=CCC1 2356787009 BEEOTVVNTUEKJG-FUMNGEBKSA-N 290.491 5.502 0 1 CKAF CC1=CC[C@@H]2[C@H](C(C)C)CC[C@]2(C)C=C2[C@@H](C)CC[C@H]12 2356793420 KNNRIYUWKBPKEN-OCBLOMHFSA-N 272.476 5.997 0 1 CKAF CC1(C)CCCN(CCC[C@H]2CCCc3sccc32)C1 39155755 KQSXQUZXGHYYNK-OAHLLOKOSA-N 291.504 5.070 0 1 CKAF C=C/C(C)=C/C=C\C(C)=C/C=C1\C(C)=CCCC1(C)C 53684077 FWNRILWHNGFAIN-RJFLCFCFSA-N 268.444 6.314 0 1 CKAF CCCC/C=C/C=C/C=C/CCCCCCCC(=O)OC 95740454 KOJYENXGDXRGDK-OBWVEWQSSA-N 292.463 5.749 0 1 CKAF CCCC/C=C\CCC/C=C\CCCCC(=O)O 167079675 CXSQMLRFGUGHJV-VIFBMRGNSA-N 252.398 5.104 0 1 CKAF C[C@H]1c2ccoc2C[C@H]2[C@H]1CC[C@@H]1C(C)(C)CCC[C@]21C 238770534 IKJJQJVKGWMIBD-PJMNMZBVSA-N 286.459 5.798 0 1 CKAF Clc1cc2nc(-c3ccoc3C3CC3)[nH]c2cc1Cl 586902333 YENZIKXTEAQBQF-UHFFFAOYSA-N 293.153 5.007 0 1 CKAF CCSc1ccccc1-c1cc2c3c(cccc3n1)CC2 587217575 XIVSNXPYHQNHSH-UHFFFAOYSA-N 291.419 5.112 0 1 CKAF CSc1ccc2nc(/C=C(\C)C3CCCCC3)[nH]c2c1 587969493 YABCNMGMIQAPSB-ZRDIBKRKSA-N 286.444 5.268 0 1 CKAF CCCc1ccc(O)c(-c2ccc3oc(C)cc3c2)c1 1857555453 CHVQBVSPGKOQKC-UHFFFAOYSA-N 266.340 5.066 0 1 CKAF Fc1ccc([C@H](C[C@@H]2CCCCN2)C2CCCCC2)cc1 1857744111 KCXCASYFHZMQKU-RBUKOAKNSA-N 289.438 5.022 0 1 CKAF Oc1ccc2cc1Oc1ccc(cc1)C/C=C/CCCC2 45364517 HZMOTQZRBLIHHA-DUXPYHPUSA-N 280.367 5.010 0 1 CKAF COC[C@@H](C)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1 59778761 OATGSVTXJNCBBR-TYILLQQXSA-N 276.464 5.212 0 1 CKAF in-vitro C/C1=C\[C@@H]2[C@@H](C(C)C)CC[C@@](C)(O)[C@@H]2CC/C(C)=C/CC1 238786064 VXMXVCBDKLZKAE-XSDJEGPMSA-N 290.491 5.502 0 1 CKAF Cc1c(-c2cccc(F)c2F)[nH]c2c(C)cc(Cl)cc12 587624835 VBMFWWXCXWVUGR-UHFFFAOYSA-N 291.728 5.383 0 1 CKAF CC(C)CCCCCCCCC=CCCCC(=O)O 2356426930 KOXAKZDNAILUFY-UHFFFAOYSA-N 268.441 5.574 0 1 CKAF CC(C)CCC[C@@H](C)CCCCCCCCCC(=O)O 33820268 NYKISRLKEWYNPX-KRWDZBQOSA-N 284.484 6.044 0 1 CKAF CC1=CC[C@H]([C@H](C)CCNc2ccc(C)cc2)CC1 49089799 TVNBEJYACJRXOP-SJORKVTESA-N 257.421 5.180 0 1 CKAF CNc1ccc(/C=C/c2c(Cl)cccc2Cl)cc1 144810846 MYAVIEFPFCTLFJ-JXMROGBWSA-N 278.182 5.206 0 1 CKAF Cc1ccc(C(c2ccc(C)o2)C2CCCCC2)o1 169349159 HZMZJJZGTFXVCO-UHFFFAOYSA-N 258.361 5.202 0 1 CKAF CCCC/C=C\[C@H](O)CCCCCCCCCCC(=O)O 169622058 SOMSSWWRWUAFKK-IFCKCIONSA-N 298.467 5.079 0 1 CKAF C/C1=C\C=C(\C(C)C)CC/C(C)=C/C[C@@H](O)/C(C)=C/CC1 238743935 JHIFVFYVPOEFER-VBOAJPFYSA-N 288.475 5.733 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C(F)F)c(C(=O)C3CC3)c2c1 587642437 NPGJJKOYWPLRDF-VIFPVBQESA-N 291.341 5.212 0 1 CKAF C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)CC(=O)C[C@]23C)[C@H]1C 2356340621 UAILOMMIENLFJQ-LRAFJXDDSA-N 286.459 5.176 0 1 CKAF CC1=CC=C([C@@H](C)CCC=C(C)COC(=O)C(C)C)CC1 2356637882 JAABKYCBTCTCDQ-KRWDZBQOSA-N 290.447 5.215 0 1 CKAF C=CC(C)=C[C@H](O)[C@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]21 2356655801 MUGLAALXCGTVKT-SWBPCFCJSA-N 288.475 5.278 0 1 CKAF CC1=N[C@@]2(C)CCCC[C@H]2c2c1ccc1ccccc21 1438671 CITPYIQECZFRMM-HKUYNNGSSA-N 263.384 5.079 0 1 CKAF CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)C1=CC2 13302023 WCEJGDDNAALKSS-HXUWFJFHSA-N 284.443 5.466 0 1 CKAF Clc1ccccc1Nc1ccc(-c2ccncc2)s1 95771861 HRUVPTSIGXEYJF-UHFFFAOYSA-N 286.787 5.207 0 1 CKAF O=C(c1sccc1Cl)c1coc2ccc(Cl)cc12 587278711 JILWLYNNRIPHLZ-UHFFFAOYSA-N 297.162 5.032 0 1 CKAF CCc1oc2ccccc2c1-c1nc2c(C)ccc(C)c2[nH]1 586904348 SNUMWFAOICLHQR-UHFFFAOYSA-N 290.366 5.155 0 1 CKAF Cc1[nH]c2c(C)cc(Cl)cc2c1CC(F)=C(F)F 587624965 XJJYEKCSRWIZFB-UHFFFAOYSA-N 273.685 5.058 0 1 CKAF CC1=CC[C@H]2[C@@H]3[C@@H](C(C)C)CC[C@H](C)[C@@]34CC[C@@]2(C)[C@@H]14 2356326659 XZXQKVKQRPCDPA-MPIWTDJGSA-N 272.476 5.687 0 1 CKAF Cc1cccc(/C=C/C2=Nc3ccccc3C2(C)C)c1 96934727 MTNNOTDQHUNHQS-VAWYXSNFSA-N 261.368 5.072 0 1 CKAF Cc1[nH]c2ccc(F)c(Cl)c2c1-c1ccccc1Cl 587629114 UYZQUBCCMNNJMN-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2cc(F)c(F)c(F)c2[nH]1 587966709 FBWXHMBOBQDNIM-YFHOEESVSA-N 294.320 5.130 0 1 CKAF CC(C)=CCCc1cnc2c(C)cc(O)c3c2c1CC[C@@H]3C 2356838506 MANUURYPOJRHJB-ZDUSSCGKSA-N 295.426 5.197 0 1 CKAF CC1=CC[C@@H]2[C@H](C(C)C)CC[C@]2(C)C[C@@H]2[C@H]1CC[C@@]2(C)O 2356858214 SXHOTSAXEDIMFP-VTYCOLDWSA-N 290.491 5.192 0 1 CKAF C=CC1=C(C)[C@@H]2CC[C@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1 13383978 XMNZLNUFQJDGKT-VYJAJWGXSA-N 288.475 5.114 0 1 CKAF CCCC/C=C/CCCCCCCCCOC(C)=O 14639235 YOMFMRKXKXJWJM-VOTSOKGWSA-N 268.441 5.417 0 1 CKAF CC(=O)OC/C=C(/C)CCC[C@@H](C)CCC=C(C)C 33952713 WQEUVUMCUDVKRF-JORMNFRLSA-N 266.425 5.049 0 1 CKAF Fc1cc(-c2nc3ccccc3s2)c(F)c(Cl)c1F 103177300 GKFLNODDNKUWND-UHFFFAOYSA-N 299.704 5.034 0 1 CKAF CC/C=C\C/C=C\C/C=C\CCCc1cc(O)cc(O)c1 137461515 PJZTWRCGUYZVDV-PDBXOOCHSA-N 286.415 5.279 0 1 CKAF CC(C)=CCC/C(C)=C/CC(=O)C[C@H](C)CCC=C(C)C 238746649 LVZLAARESFDIRD-HJDVLLJCSA-N 290.491 6.411 0 1 CKAF Cc1ccc(C)c(Cc2nc3cccc(C(C)(C)C)c3[nH]2)c1 587958419 BCWXRDTXYOMGJA-UHFFFAOYSA-N 292.426 5.068 0 1 CKAF CCCCCC=CCCC=CC=CC(=O)N1CCCCC1 2356399688 DHGGORSOUREXQR-UHFFFAOYSA-N 289.463 5.028 0 1 CKAF CC1=CC=C([C@@H](C)CC(=O)C(C)C)CCC(C)=CCC1 2356678924 YLBIEDOUHHIOEQ-KRWDZBQOSA-N 274.448 5.631 0 1 CKAF CC(=CCO)CC[C@@H](C)CCC[C@H](C)CCCC(C)C 2356695759 VNYGDSNUPVEJKI-MSOLQXFVSA-N 282.512 5.974 0 1 CKAF CC1=CCC[C@]2(C)CC[C@@H]3[C@H]([C@H](C(C)C)CC[C@@]3(C)O)[C@H]12 2356793966 KVAWTSDRVQAUTI-GNVSMLMZSA-N 290.491 5.192 0 1 CKAF CCCNC1(c2cc3ccccc3s2)CCCCC1 13732116 ZTPIVFSAHJOUHQ-UHFFFAOYSA-N 273.445 5.060 0 1 CKAF CC1=CC(C)(C)Nc2cc(F)c3c(c21)Cc1cc(F)ccc1-3 24611268 YQCQOEFFZHSJQQ-UHFFFAOYSA-N 297.348 5.143 0 1 CKAF C[C@@H](c1cc2c3c(cccc3n1)CC2)C1CCCCC1 587214086 OHNDENUFKAPBAI-CYBMUJFWSA-N 265.400 5.017 0 1 CKAF CC(=CCCC(C)C)C1=C[C@@H]2C(C)=CC[C@@H]2[C@](C)(O)CC1 2356455685 FBLZYKZQPGEGIC-HSALFYBXSA-N 288.475 5.423 0 1 CKAF CC1=CC(C)(C)Nc2ccc(-c3sccc3C)cc21 3832315 KDEPJXRAESNIQG-UHFFFAOYSA-N 269.413 5.331 0 1 CKAF CCCCC/C=C\C/C=C\C=C\C=C\[C@H](O)CCCCC 26578754 WBWQDCDHKBAYAF-LYDSIVIZSA-N 290.491 6.123 0 1 CKAF Cc1ccc(C2=C(c3ccccc3)Cc3cc(O)ccc32)cc1 26665049 YUAVGWTYLODUPW-UHFFFAOYSA-N 298.385 5.216 0 1 CKAF CCOc1c(C(C)C)cc2c(c1C(C)C)C=CC(C)(C)N2 28006116 HYIRWKKYDYDTSL-UHFFFAOYSA-N 287.447 5.549 0 1 CKAF CC/C=C\C/C=C\C/C=C\CCCC/C=C/CC(=O)OC 238745966 RTYVEHUZUZQYKQ-AIEUEYLNSA-N 290.447 5.525 0 1 CKAF Cc1ccc(-c2ccc(-c3nc4c(C)cccc4[nH]3)cc2)o1 586902129 ANCDFORKGDPJQP-UHFFFAOYSA-N 288.350 5.107 0 1 CKAF CC1=CCCC(C)=CCCC(C)=CCC(C)(C)C=CC1 2356605095 SPMBDLTUBLYRCT-UHFFFAOYSA-N 272.476 6.762 0 1 CKAF Fc1ccc([C@H](C[C@H]2CCCCN2)C2CCCCC2)cc1 1857744112 KCXCASYFHZMQKU-RTBURBONSA-N 289.438 5.022 0 1 CKAF CC=CCCC=CCC=CCCCCCCCC(=O)O 2356517452 KQQKGWQCNNTQJW-UHFFFAOYSA-N 278.436 5.661 0 1 CKAF CC[C@]1(CO)CC[C@@H]2C(=CC[C@@H]3C(C)(C)CCC[C@@]23C)C1 2356661367 ZBMXHLMCOUMFHH-JYBIWHBTSA-N 290.491 5.338 0 1 CKAF CC(C)C1=CC2=CC[C@H]3[C@@](C)(CO)CCC[C@]3(C)[C@H]2CC1 3978641 GQRUHVMVWNKUFW-VNTMZGSJSA-N 288.475 5.114 0 1 CKAF C/C1=C\C=C(\C(C)C)[C@@H](O)C/C(C)=C/CC/C(C)=C/CC1 13884420 YADVRLOQIWILGX-MIWLTHJTSA-N 288.475 5.733 0 1 CKAF CCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)C(=O)OC 14822870 AJQKJNYTUWSMBZ-ARFHVFGLSA-N 270.457 5.208 0 1 CKAF COC[C@H](C)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1 59778757 OATGSVTXJNCBBR-NJSLBKSFSA-N 276.464 5.212 0 1 CKAF in-vitro CC[C@@H](C)c1ccc2[nH]c(-c3ccc(F)c(F)c3)c(C)c2c1 587643581 VUVMNTSKLWFHOT-LLVKDONJSA-N 299.364 5.935 0 1 CKAF CCC=CCC=CCC=CCCC=CCCCC(=O)O 2356469865 DNOBNGNBPVOMLW-UHFFFAOYSA-N 276.420 5.437 0 1 CKAF CCCCCC=CCCCCCCCCCC(=O)O 2356561729 KBXHUPLWJKJJER-UHFFFAOYSA-N 268.441 5.718 0 1 CKAF CC(C)=C1[C@H]2CC/C(C)=C/CC/C(C)=C\C[C@]2(C)C[C@H]1O 169361000 SUZJDBFYIMMCPP-KLIFCJKJSA-N 288.475 5.567 0 1 CKAF C/C(=C\CCc1ccoc1)CC/C=C(\C)Cc1cc(C)co1 238785108 YEUWHVRYPPKJOO-GDWCLCACSA-N 298.426 6.029 0 1 CKAF c1ccc2c3c(ccc2c1)Cc1c-3nc2cccc3c2c1CC3 587214953 GPISDEYGJOSFPV-UHFFFAOYSA-N 293.369 5.058 0 1 CKAF CCCCC=C[C@@H](C)CCCCCCCOC(C)=O 2356738747 XAIYESIBSJPKNQ-MRXNPFEDSA-N 268.441 5.273 0 1 CKAF CC/C=C/C/C=C/C/C=C/CCCCCCCC(N)=O 26577547 NHUOWASJBBPFMB-IUQGRGSQSA-N 277.452 5.061 0 1 CKAF Cc1ccc2[nH]c3c(/C=C/C(C)C)cc(C)cc3c2c1 34396290 NKFUWPLVRXOQJH-FNORWQNLSA-N 263.384 5.607 0 1 CKAF CC(C)c1ccc([C@@H]2Cc3[nH]c4ccccc4c3S2)cc1 43066411 SPZWHWUXAMELIN-SFHVURJKSA-N 293.435 5.681 0 1 CKAF CCCC/C=C\C=C\CCCCCCCOC(C)=O 59725266 IXHOWPHRHRFHPB-NMMTYZSQSA-N 266.425 5.193 0 1 CKAF CCC[C@H]1CC(C)=Cc2nc3cccc4c3c(c21)CC4 587215190 IVIFNVNUHJJMKX-AWEZNQCLSA-N 263.384 5.024 0 1 CKAF CC(=CC(=O)O)CC[C@@H]1CCC[C@@H]2[C@H](C)CCC[C@]12C 2356581942 QQPOPKOZBMEWKE-KYHPRHEASA-N 278.436 5.040 0 1 CKAF CC(C)CCCCCCCC/C=C/CCC(=O)O 14592784 CJTYPEFCSFAJMF-CSKARUKUSA-N 254.414 5.184 0 1 CKAF O=Cc1cc(-c2ccc(Cl)cc2)sc1-c1ccccc1 28816772 XRIKFURCNHTTDM-UHFFFAOYSA-N 298.794 5.548 0 1 CKAF CC1=C(CC/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 34135829 XEMSPUZLYVPKPX-SHGBQBHBSA-N 288.475 5.734 0 1 CKAF in-vitro c1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1 102159164 BPKRUANIHQGWMO-UHFFFAOYSA-N 271.319 5.162 0 1 CKAF C/C=C/CC/C=C/C/C=C/CCCCCCCC(=O)O 238744954 KQQKGWQCNNTQJW-PVXPXURCSA-N 278.436 5.661 0 1 CKAF C[C@H](c1ccc(Cl)cc1)c1cc2c3c(cccc3n1)CC2 587209432 PFZMPQOLJWHDOJ-GFCCVEGCSA-N 293.797 5.139 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3cc(F)cc(F)c3)c(C)c2c1 587643086 REZFJUNFXFADGW-LLVKDONJSA-N 299.364 5.935 0 1 CKAF CCCCC/C=C\CC/C=C\CC[C@H](C)CCC(=O)O 38921949 HNLWSHWQZXSOLR-CVXWSWCOSA-N 280.452 5.740 0 1 CKAF CC/C=C(C)/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C 96095483 JHWIBQGBKUIGTH-AHLFPMOZSA-N 284.487 6.928 0 1 CKAF in-vitro CC(C)CCCC/C=C/CCCCCCCC(=O)O 14592049 CDQFEMZFLZBHOU-GQCTYLIASA-N 268.441 5.574 0 1 CKAF C[C@@]12C=Cc3occc3[C@H]1CC[C@]13CC[C@H](CC[C@@H]12)C3 29207505 CTIKNJCRNJKWCM-QWRYSRLRSA-N 268.400 5.387 0 1 CKAF CC(C)=CCn1ccc2cc(-c3cccc(C)c3)ccc21 64548754 YNXIMHHVSAFDDB-UHFFFAOYSA-N 275.395 5.583 0 1 CKAF CCCCC/C=C/CCCCCCCCCCCC(=O)O 143291559 FQWSRDQVIFNBQE-VOTSOKGWSA-N 296.495 6.499 0 1 CKAF CCCCC/C=C/C/C=C\CCCCCCC(=O)OCC 238785503 ZRSMBKIADHSVPV-UPDVNHGHSA-N 294.479 5.973 0 1 CKAF CC1=CCC=C(C)CC[C@H]2C(C)(C)[C@@H](C=C1)CC[C@]2(C)O 253650561 DQIFKVCQNNEBEN-BJLQDIEVSA-N 288.475 5.423 0 1 CKAF CC1=C2C[C@H]3CC[C@H](C4CCCC4)[C@@]2(CC1)C3(C)C 2356717730 DOXJOPGZLLLACH-GPMSIDNRSA-N 258.449 5.729 0 1 CKAF CC1=CC(C)(C)Nc2ccc3c(c21)[C@@H](C)Oc1ccccc1-3 27078630 XINDXFULSUFSOD-CYBMUJFWSA-N 291.394 5.414 0 1 CKAF CC(C)c1cc2c(cc1O)C1=CCCCC(C)(C)[C@@H]1CC2 238759531 SCVZUXHKKUQLJW-GOSISDBHSA-N 284.443 5.672 0 1 CKAF Fc1ccc2nc(-c3cccc(-c4ccsc4)c3)[nH]c2c1 587025791 OCNMFLFGWQBARS-UHFFFAOYSA-N 294.354 5.098 0 1 CKAF CCCc1c(-c2ccccn2)[nH]c2ccc([C@@H](C)CC)cc12 587644223 QQUCUMHULCIMEH-AWEZNQCLSA-N 292.426 5.696 0 1 CKAF CCCN(CCC)CCCC[C@@H]1CCCc2ccccc21 13759850 QQBDSEFHSAPSIE-LJQANCHMSA-N 287.491 5.399 0 1 CKAF CCOC(=O)CCCCCCCCCCCCCC(C)C 14592021 XIGHSXXUOBTIJH-UHFFFAOYSA-N 298.511 6.277 0 1 CKAF biogenic,in-vitro c1ccc(OCCCCOc2cccc3ccccc23)cc1 42965961 BNQMOAFESUFQJH-UHFFFAOYSA-N 292.378 5.078 0 1 CKAF CCCCn1c2cc(OC(C)C)ccc2c2ccnc(C)c21 49802682 AONSQCKUPJSFSM-UHFFFAOYSA-N 296.414 5.085 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2ccc3c(c2[nH]1)CCCC3 587966630 CSFVTJSCCQNUTH-SQFISAMPSA-N 294.442 5.591 0 1 CKAF c1ccc(-c2cc3c(n2C2CCCCC2)CCC3)cc1 1772587023 FEYAQCMCIFBNSS-UHFFFAOYSA-N 265.400 5.149 0 1 CKAF CC/C=C/CCCC/C=C/CCCCCCCC(=O)O 5761880 AWGFYZFANDHELM-SCPMJEMWSA-N 280.452 5.885 0 1 CKAF endogenous,in-man Cc1ccc(/C=C/C2=Nc3ccccc3C2(C)C)cc1 96934715 BGJDYOYICKHLAO-OUKQBFOZSA-N 261.368 5.072 0 1 CKAF CCCC[C@H](C)CCCCCCC[C@@H](C)CCCC(C)=O 138407337 HKRYKDQSFPAHCR-RBUKOAKNSA-N 296.539 6.939 0 1 CKAF Cc1ccccc1-c1nc(-c2ccc(F)c(F)c2)cs1 587922474 SJACMMHNLBAZHN-UHFFFAOYSA-N 287.334 5.064 0 1 CKAF CC/C(=C\c1cc(O)cc(O)c1)c1ccc2ccccc2c1 40891852 FTUQENJZQBJPEU-OQLLNIDSSA-N 290.362 5.202 0 1 CKAF Cc1cc(F)c2[nH]c(-c3c(C)ccc4ccccc34)nc2c1 586883544 KHASWSSHFNHDIN-UHFFFAOYSA-N 290.341 5.139 0 1 CKAF CC(C)CCCCCCCCCC=CCCCCC(=O)O 2356313022 QWCJNFBLSZGETP-UHFFFAOYSA-N 296.495 6.355 0 1 CKAF c1ccc(-c2cc(-c3ccncc3)c(-c3ccoc3)[nH]2)cc1 3832170 LHXSSNYGSRDXTG-UHFFFAOYSA-N 286.334 5.004 0 1 CKAF CCCCC/C=C/C/C=C/CCCCCCCC(N)=O 3873129 SFIHQZFZMWZOJV-AVQMFFATSA-N 279.468 5.285 0 1 CKAF CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1occc1C 14594172 QKNDGSUIPYIJGH-VZRGJMDUSA-N 286.459 6.550 0 1 CKAF CC(C)[C@H]1CC[C@@]2(C)CC[C@@]3(C)C[C@H]4C[C@@]4(C)CC3=C12 102191492 UULKIKMWRORZDV-DOKOSKEHSA-N 272.476 5.975 0 1 CKAF CC[C@H](C)CC[C@]1(C)C2=CCC[C@H](C)[C@]2(C)[C@H](O)C[C@@H]1C 2356737572 DQZAHRZEFPFGIR-YZOVGUKHSA-N 292.507 5.582 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]3CC[C@@](C)(C(=O)O)C=C3CC[C@H]12 2356800559 RCNULRSQHYNWMF-SFUIVIKGSA-N 290.447 5.040 0 1 CKAF COc1ccc(-c2cc(=S)c3ccc(C)cc3o2)cc1 45369918 CLIYKPYYKADUEQ-UHFFFAOYSA-N 282.364 5.146 0 1 CKAF c1ccc(Nc2cccc3oc4ccccc4c23)cc1 206167761 ACBWMRLJWKZADU-UHFFFAOYSA-N 259.308 5.330 0 1 CKAF O=C(c1coc2ccccc12)c1coc2ccc(Cl)cc12 587278665 QLHUFOWGPOEOPL-UHFFFAOYSA-N 296.709 5.063 0 1 CKAF CC/C(=C\c1nc2ccc(CC)cc2[nH]1)c1ccc(C)cc1 587967176 LZVLCVYEIFGODI-DTQAZKPQSA-N 290.410 5.384 0 1 CKAF CCCCC/C=C\CCCCC/C=C/CCCC(=O)O 33820294 BTAPSSPXWIGXBH-HVADFRLWSA-N 280.452 5.885 0 1 CKAF CC1=CCC[C@@H]2[C@@]1(C)CC[C@@H](C)[C@@]2(C)CCc1ccoc1 69482211 IVBOCAVCEPSFAH-RSPOEFSDSA-N 286.459 6.011 0 1 CKAF biogenic,in-vitro Cc1cccc(CN2[CH]C=Cc3c2ccc2ccccc32)c1 2356826517 KDDUXEQVSFOZDJ-UHFFFAOYSA-N 284.382 5.343 0 1 CKAF C/C=C\CC/C(C)=C/CC[C@H](C)OC(=O)OCC(C)C 27736153 VJANICGJTNTLEJ-MUORBHJJSA-N 282.424 5.267 0 1 CKAF CC(=O)CCCCCCCCCCCCCCC(=O)O 33822330 APFVJHNDSBIJTB-UHFFFAOYSA-N 284.440 5.121 0 1 CKAF CC(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)C[C@H]4C[C@@]4(C)CC3=C12 102191488 UULKIKMWRORZDV-ZESOOZHZSA-N 272.476 5.975 0 1 CKAF CCSc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587217210 UQHOJHDQCBAZCP-UHFFFAOYSA-N 291.419 5.112 0 1 CKAF CC/C(=C/c1nc2cc(C)cc(F)c2[nH]1)c1ccc(C)cc1 587967120 LHMVAASRWXXAGV-KAMYIIQDSA-N 294.373 5.269 0 1 CKAF CCCCCC=CCC=CCCCC[C@@H]1CCC1=O 2356312507 DAVBRGLWAOXZKF-QGZVFWFLSA-N 262.437 5.609 0 1 CKAF Cc1ccc(-c2cc(=O)c3c(C)c(C)c(C)cc3o2)cc1C 14649188 VCEXQYWSGSBXNF-UHFFFAOYSA-N 292.378 5.002 0 1 CKAF [C-]#[N+]c1ccccc1/C=C/c1ccc(C(F)(F)F)cc1 473115521 UCLOIJPHLPHISC-RMKNXTFCSA-N 273.257 5.427 0 1 CKAF CCCCC1CCC(c2nc3ccc(F)c(C)c3[nH]2)CC1 586892086 TXTAQZJKAFLFPV-UHFFFAOYSA-N 288.410 5.474 0 1 CKAF C[C@@H]1CCC[C@]2(C)[C@@H]1C[C@@H]1OCC[C@@H]3[C@H](C)CC[C@H]2[C@]13C 2356348060 XKTUNHQVVRTGNO-HJUCRKGVSA-N 290.491 5.290 0 1 CKAF CC(=CCO)CC[C@]1(C)[C@@H](C)CC=C2[C@H]1CCCC2(C)C 2356715876 VHFDWNJLUATPID-ILZDJORESA-N 290.491 5.504 0 1 CKAF COC(=O)CC[C@H](C)CCCCCCCCC(C)C 2356730868 NLBCZTYHRWQXGP-MRXNPFEDSA-N 270.457 5.353 0 1 CKAF CCCCC[C@@H]1CCC[C@@H]([C@H](C)c2ccc(C=O)cc2)C1 2356773113 RJAVBQKZWWOAOJ-MBOZVWFJSA-N 286.459 5.989 0 1 CKAF CCCCCC[C@H](CCC1CCCCC1)C(=O)O 5782918 WWDJPNTZDVALDA-OAHLLOKOSA-N 254.414 5.018 0 1 CKAF CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/CO 143844177 DPRNENKPXAZQBI-PCEHXDGJSA-N 286.459 5.366 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3cccnc3)c(C(C)C)c2c1 587644528 ZBYZRMTWRBECSX-CQSZACIVSA-N 292.426 5.867 0 1 CKAF CCC(CC)c1nc(-c2ccc(C)c(C)c2)cs1 587920340 FXLCCVKSAAKTGO-UHFFFAOYSA-N 259.418 5.331 0 1 CKAF COC[C@@]12CC[C@H]3CCCC[C@@]1(C)[C@]31CCC(C)=C1C2 2356373213 UOQKIYACEDVBAT-OQIJWPOYSA-N 274.448 5.110 0 1 CKAF CC(C)=CCC[C@H](C)[C@H]1CC[C@H](C)c2cc(O)c(C)cc21 33488163 HWRNTAPYVJUXEL-YQQAZPJKSA-N 286.459 6.064 0 1 CKAF CCCCCC[C@]12N[C@@H](Cc3ccccc31)c1ccccc12 100659998 AQMOWXBEYOPHHS-SFTDATJTSA-N 291.438 5.101 0 1 CKAF CC[C@H](C)CCC=CC(C)=C[C@H](C)CC=CC=CC(=O)O 2356677377 AHLLEVZDNYBWMJ-DLBZAZTESA-N 290.447 5.538 0 1 CKAF C=C/C=C/CCCCCCCC/C=C/C1=C[C@H](C)OC1=O 14593461 CKNMIUIXUQWTEQ-CFMQPCBMSA-N 288.431 5.277 0 1 CKAF CCCC(=O)c1oc2cc(-c3ccccc3)cc(O)c2c1C 27522580 KDYOGLCPDNZXBO-UHFFFAOYSA-N 294.350 5.097 0 1 CKAF CNCCC[C@]12CC[C@H](C3=C1CCCC3)[C@@H]1CCCC[C@H]12 72140839 DFUWJGIKQNINNF-JSFADZTLSA-N 287.491 5.073 0 1 CKAF C[C@@H]1C[C@@]23CC[C@H]1C[C@@H]2[C@@]1(C)CCCC(C)(C)[C@@H]1CC3 2356347968 UCOPQLQDVYQSTF-XWIHJEQYSA-N 274.492 6.055 0 1 CKAF C/C1=C/C=C(\C(C)C)CC/C(C)=C/[C@H](O)C/C(C)=C/CC1 29042108 KVHBSIOULHEOHZ-WYGNFPBLSA-N 288.475 5.733 0 1 CKAF C[C@@H]1C(c2ccccc2)=C(c2ccccc2)c2ccc(O)cc21 29467169 LSWGALQTCMZMEV-HNNXBMFYSA-N 298.385 5.468 0 1 CKAF O=C(c1coc2ccccc12)C1(c2ccccc2)CCCC1 404264932 DKWDKQOWAHWMJQ-UHFFFAOYSA-N 290.362 5.128 0 1 CKAF CCCCC/C=C\C/C=C\CCCc1cc(O)cc(O)c1 32303261 DWGFCVWXMWMPHS-HZJYTTRNSA-N 288.431 5.503 0 1 CKAF CCCCC/C=C/CC[C@@H](O)CCCCCCCC(=O)O 33822271 BNZYDQIAPCVNAT-DBWMJRBXSA-N 298.467 5.079 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]3CC[C@@H]4C[C@@]3(CC[C@H]12)C[C@]4(C)O 256415944 FZSRMADKTOBCNT-QPIKJRODSA-N 290.491 5.170 0 1 CKAF endogenous,in-man CC[C@@H](C)c1ccc2[nH]c(C)c(N3CCCCCC3)c2c1 587643842 JOZCKDLZNAJDHD-CQSZACIVSA-N 284.447 5.370 0 1 CKAF COc1cc2nc(/C=C(\C)CCC=C(C)C)[nH]c2cc1C 587967144 HVLXQDWPIMXPRL-UKTHLTGXSA-N 284.403 5.030 0 1 CKAF CC1=CCC=C(C)[C@@H]2CC[C@@](C)(O)[C@H]2C=C(C(C)C)CC1 2356541331 RSROJEDRSDCQOW-SLFFLAALSA-N 288.475 5.423 0 1 CKAF CC(C)=CCC/C(C)=C/c1cncn1Cc1ccccc1 5114115 JLGZMQRNESBDEI-SFQUDFHCSA-N 280.415 5.081 0 1 CKAF CCCCC/C=C\CCCCCCCCCOC(C)=O 33952915 KZWLDMWCESDWKV-FPLPWBNLSA-N 282.468 5.807 0 1 CKAF CC1=CCCC(C)(C)[C@H]1/C=C/[C@@](C)(O)c1cc(C)ccc1C 49049928 XGDNJQKZPTUAIN-HMRHETDYSA-N 298.470 5.450 0 1 CKAF CC(C)[C@H]1CCC[C@H]2[C@@H]3[C@@H](C)CCC[C@@]3(C)CC[C@]21C 59779192 DKVPTVNYCBDANA-XSEPRYCASA-N 276.508 6.301 0 1 CKAF c1ccc2cc3[nH]c(-c4ccc(C5CCC5)cc4)nc3cc2c1 586880035 KMZLZNOSDZPPQX-UHFFFAOYSA-N 298.389 5.651 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(-c3ncccc3C)c2c1 587644373 WQDRPFURSJQTIH-LBPRGKRZSA-N 278.399 5.360 0 1 CKAF CCc1c(-c2ccc(F)cc2)[nH]c2ccc([C@H](C)CC)cc12 587640396 CTGUVDBDDNRCDM-CYBMUJFWSA-N 295.401 6.050 0 1 CKAF FC1CCC([C@H](C[C@@H]2CCCCN2)C2CCCCC2)CC1 1772611914 BOSPREAOFPRHFA-WZOJCFFYSA-N 295.486 5.243 0 1 CKAF CCCCCC=C[C@H](C)CCCCCCOC(C)=O 2356486912 IUOFQMYQDUARQU-INIZCTEOSA-N 268.441 5.273 0 1 CKAF C=CC(C)=C[C@H](O)[C@@]1(C)[C@H]2CCC=C(C)[C@@]2(C)CC[C@H]1C 2356655799 MUGLAALXCGTVKT-LCWAXJCOSA-N 288.475 5.278 0 1 CKAF CCC1(CC)CCC[C@@]2(C)c3ccc(C)cc3C(=O)C[C@H]12 2356740722 FSTCEMBSEIVJTN-OALUTQOASA-N 284.443 5.446 0 1 CKAF CCCCC/C=C/C/C=C/CC/C=C\CCCC(=O)O 5819973 HXQHFNIKBKZGRP-ZGFBRDJISA-N 278.436 5.661 0 1 CKAF CC(C)c1ccc2c(c1)C(=O)C[C@@H]1C(C)(C)CCC[C@]21C 13302897 ISHVJVXYPLFKAL-UYAOXDASSA-N 284.443 5.480 0 1 CKAF biogenic,in-vitro c1ccc(-c2cccc3[nH]cc(-c4ccccc4)c23)cc1 96018585 KTEPZBWJBSFSRC-UHFFFAOYSA-N 269.347 5.502 0 3 CKAF CCO[C@@H]1CCCC[C@H]1n1c2ccccc2c2ccccc21 209757729 RXRIDRNQLWXEMZ-WOJBJXKFSA-N 293.410 5.315 0 3 CKAF CCC/C=C/CCCCCCCCCCCCC(=O)O 34751527 JQBJOWDLTJOBRO-SNAWJCMRSA-N 282.468 6.109 0 1 CKAF Cc1ccc(C)c2[nH]c(-c3ccc(C4CCC4)cc3)nc12 586878832 BGCNJLYUJPBTHA-UHFFFAOYSA-N 276.383 5.114 0 1 CKAF Cc1c(-c2ccc(Cl)s2)nc2cccc3c2c1CC3 587358040 APZMHZGBUSPUCA-UHFFFAOYSA-N 285.799 5.024 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3ccc(F)c(F)c3)c(C)c2c1 587643584 VUVMNTSKLWFHOT-NSHDSACASA-N 299.364 5.935 0 1 CKAF Cc1cc(C(C)(C)C)nc2c(C(C)(C)C)cccc12 25996559 PUQGJZICTDRVDJ-UHFFFAOYSA-N 255.405 5.138 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3ccc(F)cc3)c(O)c2c1 587640544 FKTBZMGWINLBFE-NSHDSACASA-N 283.346 5.193 0 1 CKAF CCCCC/C=C\CCCCCCCCC(=O)O 15274080 HZJHNXIAYMADBX-SREVYHEPSA-N 254.414 5.328 0 1 CKAF CC(=O)CC[C@@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C 34417879 PPXXPCVCAHJUQP-SOLBZPMBSA-N 262.437 5.154 0 1 CKAF C/C1=C\C[C@@H]2CC[C@@](C)(O)[C@@H](CC/C(C)=C/CC1)C2(C)C 35804398 CQWSCMMFUZYKBO-BBLXHCGQSA-N 290.491 5.647 0 1 CKAF CCCC(=O)c1cc(C(C)(C)C)c2c(c1)[C@@](C)(CC)CO2 38981489 FKGNNHBTEOUUSB-IBGZPJMESA-N 288.431 5.027 0 1 CKAF CC(C)(C)[C@H](c1ccc(-c2ccccc2)cc1)n1ccnc1 40974194 FUOKSUNTNYXDIC-IBGZPJMESA-N 290.410 5.186 0 1 CKAF CC1=C(/C=C/C(C)=C/C=C/C=C/CN)C(C)(C)CCC1 1857560938 GPIUDAUUJCPYIF-JUZDZPBYSA-N 271.448 5.087 0 1 CKAF CCCCNc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12 3820091 URNIYNOWXQWEFI-UHFFFAOYSA-N 299.805 5.095 0 1 CKAF CC1(C)CCC[C@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)[C@H]4CO 5734526 NKSQOTCNKPLOFT-VRYCVARASA-N 290.491 5.028 0 1 CKAF CC[C@@H](C)CCCCCCCCCCCOC(C)=O 14593443 SFSSSWKTUWDGQW-MRXNPFEDSA-N 270.457 5.497 0 1 CKAF CCCC/C(=C\c1cc(C)c(O)c(C)c1)c1ccc(F)cc1 29548288 LFTPAJJADMUWSI-QGOAFFKASA-N 298.401 5.879 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3c(C)nn(C)c3C)c(C)c2c1 587643168 RRVOLCPSIGVXDE-NSHDSACASA-N 295.430 5.007 0 1 CKAF C/C(=C\c1nc2ccc(Cl)c(C)c2[nH]1)C1CCCCC1 587966303 BTIMURFMFLSKPJ-ZHACJKMWSA-N 288.822 5.508 0 1 CKAF CC1=CC[C@H]2CC3=C(C)CC[C@H](O)[C@@]3(C)CC[C@H]1C2(C)C 2356528806 IKUYCOQERANFAA-WQDJSCAQSA-N 288.475 5.256 0 1 CKAF C(=C/c1ccccc1)\CSCc1cccc2ccccc12 28242570 YBDSNEKCDOISCY-JXMROGBWSA-N 290.431 5.786 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3cc(F)ccc3F)c(C)c2c1 587641942 KYFPIJGPQCKLMS-LLVKDONJSA-N 299.364 5.935 0 1 CKAF CC1=CC[C@@H]2[C@H](C(C)C)CC[C@]2(C)C[C@@H]2[C@H]1CC[C@]2(C)O 2356858215 SXHOTSAXEDIMFP-XHHHBCLVSA-N 290.491 5.192 0 1 CKAF COc1ccc(CC/C=C(\C)CCC=C(C)C)cc1 34456678 FTGDFWWKYWYMJH-CXUHLZMHSA-N 258.405 5.321 0 1 CKAF CCCCc1cc(-c2ccccc2)c2ccccc2n1 64559956 MGBIFGAGSPJFFA-UHFFFAOYSA-N 261.368 5.244 0 1 CKAF Cc1ccc(Cn2c3ccccc3c3ccccc32)cc1 95771535 QHRDFPCHBHDDJK-UHFFFAOYSA-N 271.363 5.151 0 1 CKAF Clc1ccc([C@@H]2C=Cc3ccccc3O2)c(Cl)c1 299833606 HTBZPDABNYJWGM-HNNXBMFYSA-N 277.150 5.140 0 1 CKAF C[C@@H]1CC=C[C@]2(C)[C@@H]1C=C[C@H]1CCC3(CCCC3)C[C@@H]12 2356363410 JBDDQHWTEYXZOU-MTHXSQLBSA-N 270.460 5.751 0 1 CKAF CCC1=C(c2ccc(O)cc2)[C@H](CC)c2ccccc21 26189992 PCIPOGYYJIRORF-OAHLLOKOSA-N 264.368 5.220 0 1 CKAF CC1(C)CCCN(CCC[C@H]2CCCc3cscc32)C1 27424042 ILJUNDIRIDFMAN-OAHLLOKOSA-N 291.504 5.070 0 1 CKAF CCC/C=C/C=C\C=C/CCCCCCCCC(=O)O 169621926 PGJFZEZVGMGXJZ-OJALGESOSA-N 278.436 5.661 0 1 CKAF CC/C=C/C=C/C=C\C=C\CCCCOC(=O)CC(C)C 238759257 WJYSTTNGGAMFLF-ZTBHUAFUSA-N 290.447 5.381 0 1 CKAF CC/C(=C/c1nc2ccc(Cl)cc2[nH]1)c1ccc(C)cc1 587968007 RHDPDLBEICVJFD-RAXLEYEMSA-N 296.801 5.475 0 1 CKAF CCCCC=CCCC=CCCCCCCCC(=O)OC 2356562157 PKIXXJPMNDDDOS-UHFFFAOYSA-N 294.479 5.973 0 1 CKAF Oc1cc(/C=C/c2ccccc2)cc(/C=C/c2ccccc2)c1 84687828 MWNOFUAWQCNAFF-PHEQNACWSA-N 298.385 5.733 0 1 CKAF Fc1ccccc1Oc1ccc(Nc2ccccc2)cc1 1857647562 NGRDNZYCZKFPSL-UHFFFAOYSA-N 279.314 5.362 0 1 CKAF Cc1ccc(-c2cnsc2-c2ccc(Cl)cc2)cc1 40423550 LELNOQBBNOVPJP-UHFFFAOYSA-N 285.799 5.439 0 1 CKAF in-vivo CC1(C)C=Cc2c(ccc3oc4c(Cl)cccc4c23)O1 66058802 KVNMNPZWFHWSBE-UHFFFAOYSA-N 284.742 5.424 0 1 CKAF C/C=C(C)/C=C\[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 111960555 FUOYNUQYIXMTMU-ZRCBLMPUSA-N 290.491 5.502 0 1 CKAF CCCC[C@@H](C)CCCCCCC[C@H](C)CCCC(C)=O 138406850 HKRYKDQSFPAHCR-MOPGFXCFSA-N 296.539 6.939 0 1 CKAF c1coc(-c2cc(-c3ccoc3)c3c(n2)-c2ccccc2C3)c1 299840316 UYHNAGSWVMZBGP-UHFFFAOYSA-N 299.329 5.173 0 1 CKAF CC(C)=C[C@@H]1Cc2c(C)ccc3cc(C(C)C)c(C)c(c23)O1 2356412708 YDSJCZYWXYYVDT-QGZVFWFLSA-N 294.438 5.850 0 1 CKAF CC1=N[C@]2(C)CCCC[C@H]2c2c1ccc1ccccc21 1438673 CITPYIQECZFRMM-PKOBYXMFSA-N 263.384 5.079 0 1 CKAF S=C1Nc2ccc(-c3cccc(Cl)c3)cc2C12CCC2 13488893 NKQALBXOTQZTPF-UHFFFAOYSA-N 299.826 5.182 0 1 CKAF CCCCC[C@H]1O[C@@H]1C/C=C/CCCCCCCC(=O)O 17315036 CCPPLLJZDQAOHD-ZJJGVRJWSA-N 296.451 5.096 0 1 CKAF biogenic,in-vitro C/C(=C\C(=O)O)CC[C@H]1CCC[C@H]2[C@@H](C)CCC[C@]21C 238755432 QQPOPKOZBMEWKE-DRNGGCOPSA-N 278.436 5.040 0 1 CKAF CCc1oc2ccccc2c1-c1nc2cc(C)c(C)cc2[nH]1 586903038 GFCBMYSTCVMTRF-UHFFFAOYSA-N 290.366 5.155 0 1 CKAF CC1=C2C[C@]3(C)CCC(C)(C)[C@@H]3[C@@H]3CC[C@@H](C)[C@@]23CC1 2356324109 GQNONAWUSDSPNL-YOJMASELSA-N 272.476 5.975 0 1 CKAF CCC[C@H](C)CCCCCCCC[C@H](C)C(=O)OC 2356496963 UUOJLHYCWPAQJI-HOTGVXAUSA-N 270.457 5.353 0 1 CKAF CC1=CC[C@H]2CC3=C(C)CC[C@@H](O)[C@@]3(C)CC[C@H]1C2(C)C 2356528804 IKUYCOQERANFAA-QXOCSCLMSA-N 288.475 5.256 0 1 CKAF CC(=O)CCCCCCCCCCCCCCCC(=O)O 33822334 WMMNNWMMXHQOPA-UHFFFAOYSA-N 298.467 5.512 0 1 CKAF Cc1c(-c2c(F)cccc2F)[nH]c2ccc(F)c(Cl)c12 587628791 AKSRQJTWOPGNSD-UHFFFAOYSA-N 295.691 5.214 0 1 CKAF CC(/C=C/C=C(/C=C/C1=CCCCC1)C(C)(C)C)=C\CN 1857556425 UVFKKLFIZNNYKX-UEEQSSBOSA-N 285.475 5.477 0 1 CKAF CC1=CCC[C@]2(C)CC[C@@H]3[C@H]([C@H](C(C)C)CC[C@]3(C)O)[C@H]12 2356793964 KVAWTSDRVQAUTI-APNJTCTJSA-N 290.491 5.192 0 1 CKAF CC1(C)CCCN(CCCCC2=CCCc3ccccc32)C1 13781284 MUWHFGZENZYNPS-UHFFFAOYSA-N 297.486 5.309 0 1 CKAF CCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O 33822149 UCHYLNQKIYPHBX-GJDCDIHCSA-N 276.420 5.437 0 1 CKAF CC1=CC[C@]2(C)CC(=O)[C@]3(C)CC=C(C(C)C)[C@@H]3[C@H]2CC1 34125792 YAXKUXVYYMVPCV-AFYVEPGGSA-N 286.459 5.321 0 1 CKAF Cc1ccc2c(=S)cc(-c3ccccc3)oc2c1 45370923 NTVVZIFVZWJZGD-UHFFFAOYSA-N 252.338 5.138 0 1 CKAF CC(C)=CCC[C@H](C)[C@@H]1CC/C(C)=C/CC/C(C)=C/[C@@H]1O 59779360 OUVXRPFTQJMCGW-BRPRPXEGSA-N 290.491 5.813 0 1 CKAF CC(C)c1c(-c2ccccc2)nc2cccc3c2c1CC3 587214718 WWOIHMCNLXPSHF-UHFFFAOYSA-N 273.379 5.124 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3Cl)c(O)c2c1 587642137 PFGPSZSDKQGBNM-LLVKDONJSA-N 299.801 5.707 0 1 CKAF CC[C@H](C)c1nc(-c2ccc(SC)cc2)cs1 587924514 AZTYFFBUIYBCCA-JTQLQIEISA-N 263.431 5.046 0 1 CKAF C[C@@H]1CC[C@H]2C[C@]3(C)CC[C@@H]4[C@H]3[C@@]1(CC[C@@]4(C)O)C2(C)C 2356672638 RLFWGQVIKYIGGM-YAGVAZRSSA-N 290.491 5.026 0 1 CKAF CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 3824837 FXJCAIFBZLJKSL-UHFFFAOYSA-N 288.431 5.027 0 1 CKAF C=Cc1cc2c(c(CC=C(C)C)c1)OC(C)(C)C=C2 15120080 IXCATFWRZYSQPS-UHFFFAOYSA-N 254.373 5.023 0 1 CKAF biogenic,in-vitro CN(C/C=C/c1ccsc1)Cc1cccc2ccccc12 28247179 HLKWFSVPOTUISQ-AATRIKPKSA-N 293.435 5.047 0 1 CKAF CCC[C@@H](C)CCCCCCCCCCCCCC(=O)O 33820270 CAQXMMYLDYPGTB-GOSISDBHSA-N 298.511 6.579 0 1 CKAF CC(C)=CCCC(C)=C1C=C2[C@@H](C)CCC[C@@]2(C)CC1 2356682441 MACUVGBXPCFOPD-PXNSSMCTSA-N 272.476 6.596 0 1 CKAF CC(C)(C)c1nc(-c2ccccc2)ncc1-c1ccccc1 169318177 DPOOVEIXIJQUKF-UHFFFAOYSA-N 288.394 5.108 0 1 CKAF CC[C@H](C)CCCC[C@@H](C)CCC[C@H](C)CCCC(C)C 256497781 ZZEQNXPBKOFTBG-PWRODBHTSA-N 296.583 7.862 0 1 CKAF in-vitro C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@@H]1CC=C2F 299804591 HSWWSHHMOXEXMT-IQVDAOPISA-N 290.422 5.062 0 1 CKAF [C-]#[N+]c1ccccc1/C=C(\CC)c1ccc(F)cc1 473113558 JHZYKVULIOTMEX-OUKQBFOZSA-N 251.304 5.327 0 1 CKAF Cc1ccc(C)c2[nH]c([C@@H](C)SCc3ccccc3)nc12 586963394 MPXHRXMPPNHJKD-CQSZACIVSA-N 296.439 5.174 0 1 CKAF CC[C@H](C)CCC[C@@H]1C[C@H]1CCCCCCC(=O)O 2356787031 BERJXNNKKFPJIO-ARFHVFGLSA-N 268.441 5.264 0 1 CKAF Cc1cc(C(c2ccccc2)c2ccccc2)cc(C)c1O 5124631 LNDPLJHEZMCWSH-UHFFFAOYSA-N 288.390 5.189 0 1 CKAF c1ccc2sc(C3(NCC4CCC4)CCCCC3)cc2c1 13732132 CEBKPTHIAVHSLE-UHFFFAOYSA-N 299.483 5.450 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2cc(C)cc(C)c2[nH]1 587968578 SBOANYYOFWURNJ-ACCUITESSA-N 268.404 5.329 0 1 CKAF CC(=CCO)CCC[C@H](C)CC[C@H]1[C@H](C)CCCC1(C)C 2356567430 UDNYCQANCWSNDB-UHOSZYNNSA-N 294.523 5.974 0 1 CKAF CC(=O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12 34508788 GMVGICPZYOQEHV-UBDQQSCGSA-N 262.437 5.154 0 1 CKAF CC[C@H](C)CC/C=C\C/C=C\CC/C=C/CCCC(=O)O 238747395 CBDCJUVYPOLINT-ZKKLYHEFSA-N 292.463 5.907 0 1 CKAF CC(C)c1cc2c(cc1O)C[C@@H]1CCCC(C)(C)[C@H]1CC2 2356751675 CTGBTJGCCXVGNP-YJBOKZPZSA-N 286.459 5.447 0 1 CKAF CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@](C)(CO)CCC[C@@]21C 28337774 ATXOJGDLDDNANZ-LASHMREHSA-N 294.523 5.664 0 1 CKAF CC1(C)CCC(Cc2nc3ccc(C(C)(C)C)nc3[nH]2)CC1 587961565 UZHHIOWERCUXPD-UHFFFAOYSA-N 299.462 5.014 0 1 CKAF c1ccc2c(c1)c1ccccc1n2C1CCCCCC1 209757763 HKLKCSXRKKNUKE-UHFFFAOYSA-N 263.384 5.690 0 3 CKAF c1ccc(N2CCCC2)c(CC23CC4CC(CC(C4)C2)C3)c1 60043708 VQCFDKGVPHNASN-UHFFFAOYSA-N 295.470 5.046 0 1 CKAF CCCC[C@H]1Cc2cc(Cl)ccc2[C@@H](c2ccccc2)N1 72182340 UTSHHFJJIHIAGQ-PKOBYXMFSA-N 299.845 5.134 0 1 CKAF C[C@H]1CC[C@@]2(C)C=CCC[C@@H]2[C@@]1(C)/C=C(/O)c1ccoc1 100797707 JSZMMZPHZGDEKG-MFRBYTGCSA-N 286.415 5.587 0 1 CKAF C/C=C/c1ccc2c(c1)[C@H](C)[C@H](c1ccc(C)c(OC)c1)O2 238788926 HGNPGFDIBNXRSE-UGBNQVSOSA-N 294.394 5.274 0 1 CKAF C/C(=C\c1nc2cc3ccccc3cc2[nH]1)C1CCCCC1 587967845 MWTYAVUDHUAPPZ-SDNWHVSQSA-N 290.410 5.700 0 1 CKAF CCCN1[C@H](C)Cc2ccccc2[C@H]1c1cccc(Cl)c1 963257412 JYNKOAZAONNMBM-AUUYWEPGSA-N 299.845 5.086 0 1 CKAF CC1=C[C@@H]2[C@H](C(C)C)CCC(C)=C3CCC(C)(C)[C@@]32CC1 2356325298 ODFAUAJALPIDBF-DSKINZAPSA-N 286.503 6.532 0 1 CKAF CC(C)[C@@H]1CC[C@H]2[C@]34C[C@H]3C[C@@](C)(O)C[C@@]4(C)CC[C@]12C 2356506729 OOBSPOPUAHRBMY-BWGCIZRJSA-N 290.491 5.026 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C)[C@@H]1[C@@H]1[C@@H](C)CC[C@]12O 2356662056 ABBBIIRUFWQHEW-SIRBJWHBSA-N 288.475 5.112 0 1 CKAF CC[C@H](C)CC[C@]1(C)C2=CCC[C@H](C)[C@]2(C)[C@@H](O)C[C@H]1C 2356737570 DQZAHRZEFPFGIR-UXTPAWKISA-N 292.507 5.582 0 1 CKAF CC/C=C\CC/C=C\CCCCCCCCCC(=O)O 33822129 HHELYEVVXBEXIZ-KPDBFRNYSA-N 280.452 5.885 0 1 CKAF CC(C)=C1CC[C@@]2(C)C(=O)C[C@H](C)CC/C=C(\C)CC[C@H]12 34150359 AMAPASJFIMKPND-ILUKQUFFSA-N 288.475 5.855 0 1 CKAF O=C(O)CCCCCCCC=CCCCCCCCCO 2356459449 LQUHZVLTTWMBTO-UHFFFAOYSA-N 298.467 5.081 0 1 CKAF CC1=C[C@@H]2[C@H](C(C)C)CC[C@](C)(O)[C@@H]2CCC(C)=CCC1 2356584185 VXMXVCBDKLZKAE-NMLBUPMWSA-N 290.491 5.502 0 1 CKAF CC[C@H](C)C[C@@H](C)C[C@@H](C)/C=C(\C)C1=C(C)C[C@@](C)(O)O1 17193620 HBTWRDZVMBFOOH-QRGYVWLESA-N 294.479 5.434 0 1 CKAF Clc1ccc2cccc3c2c1[C@H]1O[C@H]3c2ccccc21 102982463 GRZMPYDBYKGFMD-ROUUACIJSA-N 278.738 5.016 0 1 CKAF c1ccc([C@@H]2CCCCc3nc4cccc5c4c(c32)CC5)cc1 587214573 BZWGBULVHPOZNS-KRWDZBQOSA-N 299.417 5.192 0 1 CKAF Cc1ccc(-c2csc(CC3CCCCC3)n2)cc1C 587921410 XZQSCIBJAXXCAJ-UHFFFAOYSA-N 285.456 5.550 0 1 CKAF CC1=C[C@@H]2[C@@H](CCC(C)=C[C@@H](O)CC(C)=CCC1)C2(C)C 2356414378 UWTBBCCCOXADAN-IPMKNSEASA-N 288.475 5.423 0 1 CKAF CC1=C[C@@H]2[C@H](C(C)C)CC[C@](C)(O)[C@H]2CCC(C)=CCC1 2356584186 VXMXVCBDKLZKAE-YRPNKDGESA-N 290.491 5.502 0 1 CKAF CC(=O)[C@@H]1CC[C@H]2/C(=C/C=C3CCCCC3)CCC[C@]12C 26647037 GSJFQHGYENAOBD-YQJTZVLFSA-N 286.459 5.609 0 1 CKAF CC(C)(C)c1ccc2c(c1)[nH]c1cc(C(F)(F)F)ccc12 53230612 XAQHCEWJSXOCDT-UHFFFAOYSA-N 291.316 5.637 0 1 CKAF in-vivo c1ccc(CCc2cccc(CCc3ccccc3)c2)cc1 95582966 VRQMVGOYGOIVDT-UHFFFAOYSA-N 286.418 5.257 0 1 CKAF C[C@@H]1C(=O)[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 238742973 WLPSBNSWPFRIPG-CCOVMOLUSA-N 288.475 5.234 0 1 CKAF CC(C)(C)c1ccc2nc(/C=C/c3ccsc3)[nH]c2c1 587025715 NFUINDZHHCPTRX-QPJJXVBHSA-N 282.412 5.092 0 1 CKAF FC(F)(F)c1ccccc1-c1cc2c3c(cccc3n1)CC2 587210940 ZZWTVPCCRHCJPP-UHFFFAOYSA-N 299.295 5.019 0 1 CKAF CC(C)c1c(-c2cccs2)nc2cccc3c2c1CC3 587358354 CSQZPPARFDRNRK-UHFFFAOYSA-N 279.408 5.185 0 1 CKAF CC(C)=CCCC(C)=CCC[C@@](C)(O)[C@@H]1CC=C(C)CC1 2356389518 YGPABMQZQTXEOE-WOJBJXKFSA-N 290.491 5.957 0 1 CKAF CCCCCC[C@@H]1C[C@@H]1CCCCCCC(=O)O 2356807095 WDBCAZUOLZZIEJ-CABCVRRESA-N 254.414 5.018 0 1 CKAF CC(C)=CCC/C(C)=C/CC[C@H](C)OC(=O)OCC(C)C 27744382 XOPJKGHDFAMGJE-YTBHAWNYSA-N 296.451 5.657 0 1 CKAF [C-]#[N+]c1ccccc1C=C(c1ccccc1)c1ccccc1 473113997 LALBIHPQBCUPBP-UHFFFAOYSA-N 281.358 5.826 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3cccc(N)c3)c(C)c2c1 587642263 KTHUWUPEDYGDMF-LBPRGKRZSA-N 278.399 5.239 0 1 CKAF CCC[C@H](c1ccccc1)[C@H]1NCCc2c1sc(C)c2C 963015226 AINGWSHRYMRHMF-QZTJIDSGSA-N 299.483 5.136 0 1 CKAF CCOC(=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 2356510334 VOYRETIYNBUCAK-ROUUACIJSA-N 298.511 5.989 0 1 CKAF CC(C)C[C@@H](c1ccc(-c2ccccc2)cc1)n1ccnc1 40975998 WLSWBXVWEUOVLV-FQEVSTJZSA-N 290.410 5.186 0 1 CKAF in-vivo C[C@@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)CO)[C@@H]2CC[C@@H]1C3 238757940 YNHXWZNOUUQLCY-VLPZOFFVSA-N 290.491 5.028 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C(F)(F)F)c(C)c2c1 587643304 ZOTJVOQRUKALDB-QMMMGPOBSA-N 255.283 5.009 0 1 CKAF CC[C@]1(CO)CC[C@@H]2C(=CC[C@H]3C(C)(C)CCC[C@@]23C)C1 2356661369 ZBMXHLMCOUMFHH-UMGGQSCQSA-N 290.491 5.338 0 1 CKAF CC(C)c1cc(O)c2c(c1)CC=C1C(C)(C)CCC[C@@]12C 13302019 NQZJXJMDJDBUMZ-FQEVSTJZSA-N 284.443 5.466 0 1 CKAF CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCC[C@@H](C)CC 29312665 SAOGWPGXEZQDLG-YJOOOJDYSA-N 280.452 5.295 0 1 CKAF CCCCCCc1cccc2c1[nH]c1ccccc12 40379401 ICZIGRGFOIYYPA-UHFFFAOYSA-N 251.373 5.444 0 1 CKAF CC1=CCC[C@H]2[C@@](C)(CC/C(C)=C\CO)[C@H](C)CC[C@@]12C 205192977 PQTMZYKTDFKGKV-MSSDLRFZSA-N 290.491 5.504 0 1 CKAF C[C@H]1c2ccoc2C[C@H]2[C@@H]1CC[C@@H]1C(C)(C)CCC[C@]21C 238763388 IKJJQJVKGWMIBD-WPOPLXQKSA-N 286.459 5.798 0 1 CKAF CCC=C(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 2356708138 FZCOEOXNFITFBE-LEWJYISDSA-N 294.567 7.782 0 1 CKAF C/C(=C\CO)CC[C@@H](C)CCC[C@@H](C)CCCC(C)C 8681422 VNYGDSNUPVEJKI-AAUFVAEBSA-N 282.512 5.974 0 1 CKAF CC(C)c1cc2c(cc1O)C=C[C@H]1C(C)(C)CCC[C@]21C 14695585 SSOFVJNEUBXBEJ-AZUAARDMSA-N 284.443 5.626 0 1 CKAF CC(C)=CCC/C(C)=C/CC[C@@H](C)c1ccc(C)cc1 85799216 IYQVATJMGUYOMV-RPXHZFJKSA-N 270.460 6.571 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(-c3ccncc3)c2c1 587643358 DKJSUVARBGYZAC-LBPRGKRZSA-N 264.372 5.052 0 1 CKAF CC=C(C)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=CCC[C@@H]21 2356329998 NWHCIOBHIJTONU-UAFMIMERSA-N 274.492 6.532 0 1 CKAF CCCCC=CCC=CCC=CC=CCCCC(=O)O 2356384961 ZEVMIZQHKILAPM-UHFFFAOYSA-N 276.420 5.437 0 1 CKAF CCC=CCC=CCCO[C@H]1CC[C@H](CCCCC)O1 2356646735 NOWSFOHDHMDSDK-ZWKOTPCHSA-N 280.452 5.391 0 1 CKAF C[C@H]1CCCCCCCCCCCCCC(=O)O1 14454664 GILZFLFJYUGJLX-HNNXBMFYSA-N 254.414 5.003 0 1 CKAF endogenous,in-man CC[C@@H](C)c1ccc2[nH]c(-c3ccc(O)cc3)c(NC)c2c1 587642904 PVNGQRBCGDVJMX-GFCCVEGCSA-N 294.398 5.096 0 1 CKAF Cc1cc(CCc2c(Cl)cccc2Cl)cc(C)c1O 1772634157 QLVJYOHAPAQUBN-UHFFFAOYSA-N 295.209 5.101 0 1 CKAF CC(C)(C)Cc1c(-c2ccccc2)nc2ccc(Cl)cn12 61921031 VAVBZCKVARCBIY-UHFFFAOYSA-N 298.817 5.243 0 3 CKAF CC1=C(C)Cc2c(-c3ccccc3)[nH]c(-c3ccccc3)c2C1 13835376 GFJJQECNHHNDBI-UHFFFAOYSA-N 299.417 5.784 0 1 CKAF CC(C)=CCC/C(C)=C/CC[C@H](C)[C@@H]1CC=C(C)CC1 95909699 BLXKKGWYSZTJNO-ZVIVXHKUSA-N 274.492 6.842 0 1 CKAF biogenic,in-vitro CCC[C@]1(C(C)C)NCCc2cccc(-c3ccccc3)c21 962666482 JYTAQRXNEFTNEJ-OAQYLSRUSA-N 293.454 5.151 0 1 CKAF CC(=O)[C@@H]1CC=C(CCC=C(C)CCC=C(C)C)CC1 2356559975 LBLZFHTWUDYPHN-LJQANCHMSA-N 274.448 5.775 0 1 CKAF CC1=CCC=C(C)[C@H]2C[C@@H](C=C(C(C)C)CC1)[C@](C)(O)C2 2356641033 YRIVNEOJXWSNPT-XUVXKRRUSA-N 288.475 5.423 0 1 CKAF CC[C@]1(C)CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@]23C)C1 263636610 GZHFBZCDMVGRTI-UNNPPQAFSA-N 276.508 6.445 0 1 CKAF COc1ccccc1CNc1ccc(C2CCCCC2)cc1 473085511 XCXMGAMIDHHCEL-UHFFFAOYSA-N 295.426 5.355 0 1 CKAF Cc1ccc(-c2cc(=O)c3c(C)c(C)cc(C)c3o2)cc1C 14649190 CEIBAEFGDZFSEQ-UHFFFAOYSA-N 292.378 5.002 0 1 CKAF C=COC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C 26393775 NCYSSQGPUOGILN-IUBLYSDUSA-N 292.419 5.702 0 1 CKAF CC[C@H](c1cc(O)ccc1C)[C@H](CC)c1cc(O)ccc1C 27655578 FCOAABPFTBCPDG-ROUUACIJSA-N 298.426 5.402 0 1 CKAF C[C@H]1CCC[C@@]2(C)C1=CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 38295505 HSUISQXHUBLXMD-KYOGTECMSA-N 286.459 5.154 0 1 CKAF CC[C@@H](/C=C/c1ccc(F)cc1)c1ccc(F)cc1 43491214 IHGBHOLBLWJVIN-ZRFDWSJLSA-N 258.311 5.172 0 1 CKAF CC(C)=C1CC[C@H](C)c2c1nc1cccc3c1c2CC3 587214873 FBXJWKGSNHFEAY-LBPRGKRZSA-N 263.384 5.024 0 1 CKAF CC(C)CC[C@@H](C)c1ccc2cc(C(=O)O)ccc2c1 1857586066 AXDZULJTTMUVHU-CYBMUJFWSA-N 270.372 5.078 0 1 CKAF O=C(O)CCC=CCCCCCCCC[C@H]1C=CCC1 2356356568 LZZANLYIVGPJEZ-KRWDZBQOSA-N 278.436 5.494 0 1 CKAF CC1=CCC[C@@H](C)CC(=O)CC(C)=CC=C(C(C)C)CC1 2356507621 YUNYFWSRJFQWRJ-QGZVFWFLSA-N 288.475 6.021 0 1 CKAF CCCCCC=CCC=C(O)CCCCCCCC(=O)O 2356565724 JDOLBVXUTAGQDQ-UHFFFAOYSA-N 296.451 5.770 0 1 CKAF CC1=CC[C@]2(C)CC[C@H](C(C)C)[C@H]2C[C@H](O)C(C)=CCC1 2356787012 BEEOTVVNTUEKJG-YSTOQKLRSA-N 290.491 5.502 0 1 CKAF CC[C@]1(C)CC[C@@]2(C)[C@H]3CCCC(C)(C)[C@H]3CC[C@@H]2C1 257401896 CZEZFPXHDTYEBI-HDHSKVTNSA-N 276.508 6.445 0 1 CKAF CC(=CCO)CCCCCCC[C@@H](C)CCCC(C)C 2356421060 XROVRLWAYRSZRN-GOSISDBHSA-N 282.512 6.118 0 1 CKAF CCC=CCCCCC=CCC=CCC=CCC(=O)O 2356443652 SOQSIPMGMKGFRF-UHFFFAOYSA-N 276.420 5.437 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@@]2(C)CC=C(C)CC[C@H]12 2356504135 FUOLWDALQQTTKB-XUVXKRRUSA-N 272.476 6.452 0 1 CKAF CC1=CCC=C(C)CCC[C@@](C)(O)CC[C@H](C(C)C)C=C1 2356669308 WKQKVJFYCDGSFS-WOJBJXKFSA-N 290.491 5.813 0 1 CKAF CC(C)=CC/C=C(/C)[C@H]1CC[C@](C)(O)[C@]23CC[C@@H](C)[C@H]2[C@H]13 238738007 KMUHONVEBQHEJB-HSMJYPSXSA-N 288.475 5.112 0 1 CKAF Clc1cc(Cl)c2[nH]c(/C=C\c3ccsc3)nc2c1 587026870 ZUTFASLLGSZVJU-UPHRSURJSA-N 295.194 5.102 0 1 CKAF CC=C(C)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@]2(C)CC[C@H]1C 2356329999 NWHCIOBHIJTONU-WCIQWLHISA-N 274.492 6.532 0 1 CKAF NCCCCCCCCCCC=CCCc1cccnc1 2356564429 OGVSBHTVDNDHKI-UHFFFAOYSA-N 288.479 5.040 0 1 CKAF Cc1ccc2nc3c(c(Nc4ccccc4)c2c1)CCCC3 49053934 KSVGHHUWOHOEOT-UHFFFAOYSA-N 288.394 5.166 0 1 CKAF OCCCCCCCC[C@@H]1CC[C@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21 102186213 ZUEUBOPHBYHSPF-JTXVKPEGSA-N 290.491 5.028 0 1 CKAF C=CC(C)=CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 2356417635 HNTNJYMWJHGCBD-WOJBJXKFSA-N 278.524 7.168 0 1 CKAF Cc1ccc2nc(C3CCCCC3)c(CC(C)(C)C)n2c1 72136816 JUCWQXFASQUFNP-UHFFFAOYSA-N 284.447 5.279 0 3 CKAF CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CCC(C)=CCC1 254018964 RVTWKSHZFSEJRD-HSALFYBXSA-N 290.491 5.647 0 1 CKAF CCCCC[C@@H]1O/C1=C\C=C/CCCCCCCC(=O)O 13538825 ZFVKKBAQVWQQHP-ALADIWIOSA-N 294.435 5.221 0 1 CKAF in-vitro CCCCN(CC)CCC[C@H]1CCCc2ccccc21 27982828 WLBZHVYQXDLEBH-GOSISDBHSA-N 273.464 5.009 0 1 CKAF CC1=C2C[C@@H]3CC[C@@H](C4CCCCC4)[C@@]2(CC1)C3(C)C 85548341 HQJZOEAAHKAPMG-ABSDTBQOSA-N 272.476 6.120 0 1 CKAF biogenic,in-vitro C/C(=C/c1nc2ccc(C(C)(C)C)cc2[nH]1)C1CCCCC1 587969587 ZZEOLOHJIRSEDJ-OWBHPGMISA-N 296.458 5.844 0 1 CKAF CC1=C2C[C@]3(C)CC[C@H](C(C)C)[C@H]3CC[C@H](C)C2=CC1 2356630589 XMKOZZYOXTVKCX-NBPAUJCUSA-N 272.476 6.142 0 1 CKAF CCCCCC[C@H]1C[C@@H]1CCCCCCCCC(=O)O 2356786999 BEAORINTEHOUNG-IRXDYDNUSA-N 282.468 5.798 0 1 CKAF CC(C)=CCC[C@@H](C)C/C=C/C(C)=C/C(=O)OC(C)C 29309711 PXQZZXXYQJDJPE-UUWQBFSMSA-N 278.436 5.213 0 1 CKAF CCCCC[C@H](C)CCCCCCCCCCCC(=O)O 33822065 JBAOSEFFCDRERL-SFHVURJKSA-N 298.511 6.579 0 1 CKAF CCC=CCC=CCC=CCCCCC=CCC(=O)O 2356737012 JNIPNHCEUZIVID-UHFFFAOYSA-N 276.420 5.437 0 1 CKAF CC[C@@H](c1c[nH]c2ccccc12)c1cn(C)c2ccccc12 203451754 BJFNYXTVTSTTAM-AWEZNQCLSA-N 288.394 5.202 0 3 CKAF CC1=CC[C@@H](/C(C)=C/C=C/C(C)(C)O)CCC(C)=CCC1 299814105 WHRVEMNVMSIMLA-BDNASXJTSA-N 288.475 5.733 0 1 CKAF CC(C)(C)c1cccc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c12 587968388 BOTVLQPRBRREMF-ZIAGYGMSSA-N 298.474 5.790 0 1 CKAF Cc1c[nH]c2cccc(-c3c(Cl)cccc3Cl)c12 72187682 OQRVRBOZLWCWAP-UHFFFAOYSA-N 276.166 5.450 0 3 CKAF C[C@H]1C(c2ccccc2)=C(c2ccccc2)c2ccc(O)cc21 29467172 LSWGALQTCMZMEV-OAHLLOKOSA-N 298.385 5.468 0 1 CKAF C[C@@H]1CC=C[C@]2(CCC[C@H]3CCC4(CCCC4)C[C@H]32)C1 2356411791 ZCVDPHAWNHYDHU-RMJJICAUSA-N 272.476 6.120 0 1 CKAF CC1(C)C(=S)Nc2ccc(-c3cccc(Cl)c3)cc21 13488891 LNVKSWCRKBGSFN-UHFFFAOYSA-N 287.815 5.038 0 1 CKAF Clc1ccc2[nH]cc(CCn3ccc4ccccc43)c2c1 43077308 QPWNIAXMYOKZIL-UHFFFAOYSA-N 294.785 5.019 0 1 CKAF C/C1=C\C/C=C(\C)[C@@H]2C[C@H](/C=C(/C(C)C)CC1)[C@](C)(O)C2 238754946 YRIVNEOJXWSNPT-VFGMHPJYSA-N 288.475 5.423 0 1 CKAF CC1=CC[C@@](C)(O)C=C[C@H](C(C)C)CCC(C)=CCC1 2356392747 NRFCIVIXNGDQTL-RTBURBONSA-N 276.464 5.423 0 1 CKAF O=C(O)CCSCCCCCCCCCCCCF 5828504 UIDYEXGBCAVMAM-UHFFFAOYSA-N 292.460 5.065 0 1 CKAF C/C(=C\CN1CCCCC1)c1ccc(-c2ccccc2)cc1 73196488 KQSXOMDPVUNIBH-NBVRZTHBSA-N 291.438 5.243 0 1 CKAF CC[C@H](C)CCCCC=CCCCCCCC(=O)O 2356306106 DIOQBMNVXMZLDE-INIZCTEOSA-N 268.441 5.574 0 1 CKAF CC(C)=CC=CC(C)=CCCC(C)=CCCC(C)=CCO 2356536634 OTYIYOOKHMFXBC-UHFFFAOYSA-N 288.475 5.900 0 1 CKAF CC1=C[C@@H]2[C@H](CC1)C(C)=CC[C@H]2[C@H](C)CC=CC(C)C 2356800483 RAIKMLIBLHQCDI-RSPOEFSDSA-N 272.476 6.164 0 1 CKAF CCCCC[C@H](C)CCCCCCCCCCCO 238743990 HBSZJLFGGQKYGH-SFHVURJKSA-N 270.501 6.096 0 1 CKAF Cc1cc(C)c2[nH]c([C@@H](C)SCc3ccccc3)nc2c1 586962200 BYPGBGJTBLQGPP-CQSZACIVSA-N 296.439 5.174 0 1 CKAF Cc1cc(Cl)cc2c(O)c(-c3ccc(Cl)cc3)[nH]c12 587624628 QFKIJPHCVWHFRB-UHFFFAOYSA-N 292.165 5.156 0 1 CKAF CC(=CCO)CC[C@@H]1[C@H](C)CC[C@@H]2C(C)(C)CCC[C@@]12C 2356302394 ULYORUOZDMSXIJ-MLYOOKFZSA-N 292.507 5.584 0 1 CKAF CC1=C[C@@H]2[C@H](CCC(C)=C[C@H](O)CC(C)=CCC1)C2(C)C 2356414372 UWTBBCCCOXADAN-CEXWTWQISA-N 288.475 5.423 0 1 CKAF CC(C)=CCC[C@]1(C)CC=C2C[C@@](C)(CC[C@@H]2O)[C@@H]2C[C@H]21 2356798383 PFYLUYIXVNUAAL-OUUBHVDSSA-N 288.475 5.256 0 1 CKAF CC[C@@H](C)CCCCCCCCCCCCCO 33820523 WQBUQCSTGAHNSM-QGZVFWFLSA-N 256.474 5.706 0 1 CKAF in-vitro CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCO 147001362 IRAVZYLCDVNOHT-BTMZFSHUSA-N 282.493 5.131 0 1 CKAF CC1(C)C[C@@H](N=O)c2ccc(-c3cccc(Cl)c3)cc21 169722310 FHMHITNCETVKNH-MRXNPFEDSA-N 285.774 5.496 0 1 CKAF CCCC(CCC)(c1ccc(O)c(C)c1)c1cccs1 1857652476 RPWTVWCIDNVGEU-UHFFFAOYSA-N 288.456 5.648 0 1 CKAF CC1=CC[C@H]2[C@@H]3[C@@H](C(C)C)CC[C@@H](C)[C@@]34CC[C@@]2(C)[C@@H]14 2356326663 XZXQKVKQRPCDPA-WVMNWVHYSA-N 272.476 5.687 0 1 CKAF C=CC(C)=CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 2356667990 ZAZVCYBIABTSJR-QGZVKYPTSA-N 290.491 5.502 0 1 CKAF Cn1c(-c2cccc(Cl)c2)nc2c3ccccc3ccc21 27655793 HGXZHAISSCTXCZ-UHFFFAOYSA-N 292.769 5.047 0 1 CKAF Clc1ccc([C@H](CC2CCCC2)[C@H]2CCCCN2)cc1 35090434 IHBJHYKTBCSULK-ZWKOTPCHSA-N 291.866 5.146 0 1 CKAF in-vitro CCCCCCOc1cccc(-c2cncn2C(C)C)c1 103177398 UDQJDPVACOMRNY-UHFFFAOYSA-N 286.419 5.090 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3cnn(CC)c3C)c(C)c2c1 587642544 MIVDZRBVPVZQCC-GFCCVEGCSA-N 295.430 5.182 0 1 CKAF CCc1ccc(C2=CCc3c(ccc4ccccc34)O2)cc1 1857558055 YTUDWVKFWLHCDM-UHFFFAOYSA-N 286.374 5.378 0 1 CKAF CCCCCC[C@@H](C)CCCCC[C@H](C)C(=O)OC 2356450212 LXIZVGJMKFASHO-CVEARBPZSA-N 270.457 5.353 0 1 CKAF C[C@@H]1CC[C@@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)C1 2356457038 AUURGXHGUYRONO-LMCLKVLCSA-N 262.481 6.055 0 1 CKAF CC(=CCCc1ccoc1)CC=C1[C@H](C)CCCC1(C)C 2356655127 YJTHRUZPBKMYIC-QGZVFWFLSA-N 286.459 6.321 0 1 CKAF C=CC(C)=CC[C@@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@@]12C 2356680402 HVPMHEDWSXRPRS-HBFSDRIKSA-N 288.475 5.280 0 1 CKAF Fc1ccc2[nH]cc(-c3ccc4cc(Cl)ccc4n3)c2c1 26580273 CKRRTLYFOIKABG-UHFFFAOYSA-N 296.732 5.176 0 1 CKAF Fc1ccc(Oc2c3c(nc4ccccc24)CCCC3)cc1 35015308 LMQXZLPBIPRSNY-UHFFFAOYSA-N 293.341 5.045 0 1 CKAF CCCCC[C@H](O)/C=C/CCCCCCCCCC(=O)O 36430529 KGXOGOBIBIIEAW-VMEIHUARSA-N 298.467 5.079 0 1 CKAF CC[C@H](C)CCCCC=CCCCCCCC(=O)OC 2356565783 KXKSZSXMFYJWFU-KRWDZBQOSA-N 282.468 5.663 0 1 CKAF C/C1=C/[C@@H](O)C/C(C)=C\CC/C(C)=C/C=C(/C(C)C)CC1 169364023 KVHBSIOULHEOHZ-VZOKHXNQSA-N 288.475 5.733 0 1 CKAF CC/C=C/C=C\C=C/C=C/CCCCOC(=O)CC(C)C 238759229 WJYSTTNGGAMFLF-PCSGWALUSA-N 290.447 5.381 0 1 CKAF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1cccc(Cl)c1 963257415 JYNKOAZAONNMBM-LIRRHRJNSA-N 299.845 5.086 0 1 CKAF CCC(=O)[C@H](C)[C@H](O)C(C)=C[C@H](C)C[C@@H](C)C[C@@H](C)CC 2356830067 JDUUHERPMQGVSX-BBHOWBALSA-N 296.495 5.007 0 1 CKAF CC(C)c1cc2c(cc1O)[C@@]1(C)CC[C@H](C)C(C)(C)[C@H]1C=C2 95910371 ZKCPEUHGNUEUIZ-UQIDSAAFSA-N 298.470 5.872 0 1 CKAF biogenic,in-vitro C/C1=C/CC/C(C)=C\[C@@H](O)[C@H](C(C)C)CC/C(C)=C\CC1 169363012 HVZNIISBCURSMR-PWOUAZNYSA-N 290.491 5.813 0 1 CKAF CC1=CCC=C(C)CC[C@@H](C(C)C)CCC(C)=CCC1 2356773393 YFJOCWGZGVNLDW-HXUWFJFHSA-N 274.492 6.842 0 1 CKAF CCCC/C=C\CCC/C=C/CCCCCOC(C)=O 33955002 YABSIULMMGXUKC-BIXBEFAMSA-N 280.452 5.583 0 1 CKAF CCCCC/C=C/CCCCCCCCCC(=O)O 34211738 KBXHUPLWJKJJER-VOTSOKGWSA-N 268.441 5.718 0 1 CKAF CC(=O)[C@H]1CC=C(CCC=C(C)C)C[C@H]1c1ccccc1 1857630495 JNZWSDHBXKHKLJ-UXHICEINSA-N 282.427 5.442 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]13CC[C@@](C)(CC[C@H]12)C3 2356641023 YCKKQNLYSGRKQV-PPLKHSGQSA-N 274.492 6.199 0 1 CKAF CSc1nc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)[nH]1 28218649 OEFNPFUIIQGVQM-UHFFFAOYSA-N 294.423 5.082 0 1 CKAF COc1cccc(CC/C=C(\C)CCC=C(C)C)c1 198543622 HNYSEGRXBCSMMF-MHWRWJLKSA-N 258.405 5.321 0 1 CKAF CC(C)C1=CC2=CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1 59065801 BBPXZLJCPUPNGH-NLWGTHIKSA-N 272.476 6.142 0 1 CKAF in-vitro Oc1ccc2c(-c3ccccc3)c(-c3ccccc3)ccc2c1 13558593 SBSXIKICDWGCPE-UHFFFAOYSA-N 296.369 5.879 0 1 CKAF CC(C)c1cc(/C=C/c2ccc(F)cc2)cc(C(C)C)c1O 29559105 JDWCQMPTEWLHCS-AATRIKPKSA-N 298.401 5.949 0 1 CKAF CCCCC/C=C\[C@H](C)CCCCCCOC(C)=O 33839659 IUOFQMYQDUARQU-DDKJEQMHSA-N 268.441 5.273 0 1 CKAF in-vitro C/C1=C\CC[C@H](C)/C=C/C[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2C1 238779673 VDMYWXAVFAZRCY-IJWJIQJASA-N 290.491 5.502 0 1 CKAF C(=C1/CCCc2c1nc1cccc3c1c2CC3)\c1ccccc1 587216029 YPKQXZCRLADKLJ-VKAVYKQESA-N 297.401 5.210 0 1 CKAF CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)C=CO 2356481936 BLUHKGOSFDHHGX-XUVXKRRUSA-N 296.539 7.133 0 1 CKAF c1ccc2sc(C3(NCC4CC4)CCCCC3)cc2c1 13732130 QQXJAODHKUTUKQ-UHFFFAOYSA-N 285.456 5.060 0 1 CKAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3cc(Cl)c(F)cc3[nH]2)C1 587969019 KQGZHUWGXQAEFQ-NXEZZACHSA-N 294.801 5.285 0 1 CKAF CC(C)=CCC[C@H](C)[C@H]1CCC(C)=CC=CC(C)=C[C@H]1O 2356799760 UUUUMWXDYGHTFY-XUVXKRRUSA-N 288.475 5.589 0 1 CKAF c1ccc2sc(C3(N4CCCC4)CCCCCC3)cc2c1 1657605 HZVAQEFQPWEONV-UHFFFAOYSA-N 299.483 5.547 0 1 CKAF CCCCC[C@@H](C)NCc1ccc(-c2ccccc2)o1 72183865 WUNBYFWMMQJCBF-OAHLLOKOSA-N 271.404 5.005 0 1 CKAF CC/C(C)=C/C/C=C(\C)CC/C=C(\C)CCC=C(C)C 169622531 RGNFIWYAZYIMOT-OBHWEXPVSA-N 274.492 7.152 0 1 CKAF C=CC(C)=CC[C@@]1(C)[C@@H]2CCC=C(C)[C@@]2(C)[C@@H](O)C[C@H]1C 2356685760 DFMJXLDPHLWJDW-LCWAXJCOSA-N 288.475 5.278 0 1 CKAF CCCC/C=C/CC/C=C/CCCCCCCC(=O)O 33822137 PTZHXFYJEGLBBA-QPHGKBKNSA-N 280.452 5.885 0 1 CKAF CC1=C[C@H](c2ccc(C)cc2)C=C(c2ccc(C)cc2)O1 71928361 OWGMYMLGLRTYRO-IBGZPJMESA-N 276.379 5.362 0 1 CKAF CC/C=C/C=C\C=C\C=C\CCCCOC(=O)CC(C)C 238779692 WJYSTTNGGAMFLF-KHEFHZLVSA-N 290.447 5.381 0 1 CKAF CCC=C[C@@H](CC)C[C@H](C=C(C=CC(=O)O)CC)CC 2356506569 MLIZDIZAMVPOLA-NVXWUHKLSA-N 278.436 5.372 0 1 CKAF CC1=CC[C@@]2(C)CC=C(C(C)C)[C@@H]2CCC(C)=CCC1 2356603184 AVWWVFYVLUWTBQ-PMACEKPBSA-N 272.476 6.452 0 1 CKAF CC[C@H](C)CCCC/C=C/CCCCCCC(=O)O 33822058 DIOQBMNVXMZLDE-NBUZRDOWSA-N 268.441 5.574 0 1 CKAF CC1=CC[C@H]2CC=C(C)[C@@H](CCC(C)=CCC1)C2(C)C 2356510223 QNMSLJUGAUPVTC-RBUKOAKNSA-N 272.476 6.452 0 1 CKAF CCc1ccccc1Nc1c(Cl)cccc1Cl 13558630 WXQQYIHRTGHQNG-UHFFFAOYSA-N 266.171 5.299 0 1 CKAF CC(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1 26265826 VFJMPSQRCVUSOI-UHFFFAOYSA-N 296.366 5.424 0 1 CKAF C=C/C(C)=C\[C@H](C/C=C\c1ccc(OC)cc1)[C@@H]1OC1(C)C 85954093 JVHUDTINIJAQHA-RLMGUOPWSA-N 298.426 5.024 0 1 CKAF endogenous,in-man CC1(C)[C@@H]2CC[C@]1(C)CN(CCCCC1CCCCC1)C2 100824728 CTMXCBBSMKTZMV-UYAOXDASSA-N 291.523 5.495 0 1 CKAF CCCC/C=C\CCC/C=C/CCCCC(=O)O 167079388 CXSQMLRFGUGHJV-GWZUCBFCSA-N 252.398 5.104 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(CC(F)=C(F)F)c2c1 587640813 JJDMRFRLCWVEKZ-VIFPVBQESA-N 281.321 5.610 0 1 CKAF CSCCCS/C1=C\CCCCCCCCCC1 17251086 LBZHNGTYOBITGJ-VBKFSLOCSA-N 286.550 6.271 0 1 CKAF c1ccc(Sc2c3c(nc4ccccc24)CCCC3)cc1 35015314 RQQRPKRLZUSLDL-UHFFFAOYSA-N 291.419 5.265 0 1 CKAF C/C=C/[C@H](C)/C=C(/C=C(C)/C=C/c1ccccc1)CC 85734552 KQGYMMGKJDWLFH-JOHBQRBSSA-N 266.428 6.195 0 1 CKAF Cc1c(-c2ccc(Cl)cc2)[nH]c2ccc(F)c(Cl)c12 587628810 QMNRFJYGUPKYQE-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF Cc1[nH]c2ccc(F)c(Cl)c2c1-c1cccc(F)c1 587629979 BZRARUFJOSBGSD-UHFFFAOYSA-N 277.701 5.075 0 1 CKAF CCCC=CCC=CCC=CCCCCCCC(=O)O 2356328622 CTMZJQAVRYEWHS-UHFFFAOYSA-N 278.436 5.661 0 1 CKAF CC(=CCO)CC[C@]1(C)C2=CCCC(C)(C)[C@H]2CC[C@@H]1C 2356803533 XFDMFVULYDKCPC-ZWOKBUDYSA-N 290.491 5.504 0 1 CKAF COc1ccccc1-c1nc(-c2ccc(C)c(C)c2)cs1 587921420 XAROCUUPUTYYFX-UHFFFAOYSA-N 295.407 5.103 0 1 CKAF C/C(=C/c1nc2cccc(C(C)(C)C)c2[nH]1)C1CCCCC1 587967795 MPBOCLJYCXQWRK-YPKPFQOOSA-N 296.458 5.844 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2cc(Cl)cc(C)c2[nH]1 587968191 PSVCPUIUOBBPMS-XYOKQWHBSA-N 288.822 5.674 0 1 CKAF C[C@@H]1CC=C[C@]2(C)[C@@H]1C=C[C@@H]1CCC3(CCCC3)C[C@H]12 2356363408 JBDDQHWTEYXZOU-FVVUREQNSA-N 270.460 5.751 0 1 CKAF CC(C)c1ccc2c(c1O)CC[C@H]1C(C)(C)CCC[C@@]21C 13302955 HOJWCCXHGGCJQV-PXNSSMCTSA-N 286.459 5.546 0 1 CKAF CCCCC/C=C\C[C@H](O)CCCCCCCCC(=O)O 141230579 WVYIZGMCLSGZGG-NLZINVLXSA-N 298.467 5.079 0 1 CKAF CC[C@]1(C)C[C@H]1c1nc2ccc(Oc3ccccc3)cc2[nH]1 586893913 ZUPPKRIXSAIQKQ-HNAYVOBHSA-N 292.382 5.259 0 1 CKAF CC(C)c1ccc(Cc2cc3c4c(cccc4n2)CC3)cc1 587214257 PYQSMSDRTYSXRU-UHFFFAOYSA-N 287.406 5.048 0 1 CKAF Cc1nc2ccc(Cl)cc2cc1C1=CCCCC1 653891150 MMNFKPDDZBIWTP-UHFFFAOYSA-N 257.764 5.154 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC=C(C)[C@]23CC[C@H](C)[C@@H]2[C@@H]13 2356437403 RHNKXSUKVWUZIY-LFAQGZIKSA-N 270.460 5.918 0 1 CKAF CCCCCC=CCC=CCCCCC=CCC(=O)O 2356593269 FEWFGHQMEYATJR-UHFFFAOYSA-N 278.436 5.661 0 1 CKAF CCCCC/C=C/C[C@H]1O[C@@H]1CCCCCCCC(=O)O 15170090 FBUKMFOXMZRGRB-JSMQFAGNSA-N 296.451 5.096 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C(C)(C)C)c(-n3cccn3)c2c1 587640869 CDXBWRJAYLHDBJ-CYBMUJFWSA-N 295.430 5.165 0 1 CKAF CC=C[C@@H](C)CCCCCCCCCOC(=O)CC 2356328925 MNSWPRRRHUHTHI-MRXNPFEDSA-N 268.441 5.273 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@](C)(O)[C@]23CC[C@H](C)[C@H]2[C@H]13 2356604915 KMUHONVEBQHEJB-RPZLJYRGSA-N 288.475 5.112 0 1 CKAF C[C@@H]1CCC[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]12C 2356675966 JAQCKRGOHDLTRL-DARIXABFSA-N 262.481 6.055 0 1 CKAF CCCCCCc1ccc(Oc2ccccc2)c(O)c1 14961112 SXGQGHHNOWYMRT-UHFFFAOYSA-N 270.372 5.307 0 1 CKAF in-vivo Cc1cc(C)c(Nc2ccc(C)c(Cl)c2)c(C)c1 653838531 QNDLVRFBVGHBEE-UHFFFAOYSA-N 259.780 5.317 0 1 CKAF CC(/C=C/C[C@H](C)CCCC(C)(C)C)=C\C(=O)OC(C)C 29306947 MAEISQIRYYDHPQ-UQHDCKCOSA-N 294.479 5.683 0 1 CKAF CCCC/C=C/C=C/CCCCCCCOC(C)=O 38873737 IXHOWPHRHRFHPB-BLHCBFLLSA-N 266.425 5.193 0 1 CKAF CC(C)(C)[C@@H](c1ccc(-c2ccccc2)cc1)n1ccnc1 40974192 FUOKSUNTNYXDIC-LJQANCHMSA-N 290.410 5.186 0 1 CKAF Cc1c(-c2c(F)cccc2F)[nH]c2c(C)cc(Cl)cc12 587624826 UMPGESVALQQCMU-UHFFFAOYSA-N 291.728 5.383 0 1 CKAF CC(C)=CCC[C@H](C)[C@H]1CCC(C)=CCCC=C[C@H]1O 2356808524 YXFNDXHYJORSFN-IPMKNSEASA-N 276.464 5.423 0 1 CKAF CC(C)CC/C=C\C/C=C\CCCCCCCC(=O)O 33822062 KKJAXBPWKAUMLB-IVCPHRBRSA-N 280.452 5.740 0 1 CKAF CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCC(=O)O 45366076 PEFRSINZRLUBKR-QKXOVSGLSA-N 278.436 5.661 0 1 CKAF CC(C)c1c(O)ccc2c1NC[C@H]1C(C)(C)CCC[C@]21C 95578924 BATUPPOEAONEQB-HNAYVOBHSA-N 287.447 5.025 0 1 CKAF COc1ccc(/C=C\CC/C=C\c2ccc(OC)cc2)cc1 222383548 FWOYMKXDIXNXIC-SFECMWDFSA-N 294.394 5.211 0 1 CKAF C[C@@H]1C[C@H]2[C@H](CC[C@@]3(C)C(=O)CC[C@@H]23)[C@]2(C)CCCC=C12 253706869 SPQYFKZBWJXPTC-VMCOHINHSA-N 286.459 5.154 0 1 CKAF CCc1ccc2nc(/C=C(\C)C3CCCCC3)[nH]c2c1 587967748 MEYZNCCVBUYYER-ACCUITESSA-N 268.404 5.109 0 1 CKAF CC(C)=CCC/C(C)=C/C/C(=C/c1ccccc1)C(=O)O 70455168 PFGWXVXLHNUCMV-VJNRYYPDSA-N 284.399 5.237 0 1 CKAF biogenic,in-vitro Cc1cc(C)c(Nc2cc(F)cc(Cl)c2)c(C)c1 653831377 IGHBLBSTXAVZEU-UHFFFAOYSA-N 263.743 5.148 0 1 CKAF CC(=CCO)CC[C@]1(C)[C@H](C)CC=C2[C@@H]1CCCC2(C)C 2356715877 VHFDWNJLUATPID-IMFGXOCKSA-N 290.491 5.504 0 1 CKAF CCCCCC[C@@H]1C[C@H]1CCCCCCCCC(=O)O 2356786998 BEAORINTEHOUNG-IAGOWNOFSA-N 282.468 5.798 0 1 CKAF CC(C)=CCC[C@@H](C)[C@@H]1/C=C/[C@@](C)(O)CC/C=C(\C)CC1 238770799 QJEFVGHQTVXCQD-BDADVVFNSA-N 290.491 5.813 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2c(C)ccc(C)c2[nH]1 587967605 LTLDCLSCDNISGO-QBFSEMIESA-N 268.404 5.329 0 1 CKAF CC/C=C/CC/C=C/C=C/CCCCCCCC(=O)O 34202136 WTMLOMJSCCOUNI-ITSZEHDZSA-N 278.436 5.661 0 1 CKAF in-vitro CCC(CC)[C@H](c1ccc(Cl)cc1)[C@H]1CCCCN1 35090472 ISSWMAXVWUPHQN-IAGOWNOFSA-N 279.855 5.002 0 1 CKAF in-vitro CC(C)C1=CC2=CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@H]2CC1 104883807 BBPXZLJCPUPNGH-NSHGMRRFSA-N 272.476 6.142 0 1 CKAF CCC/C=C/C=C\CCCCCCCCCOC(C)=O 15273981 CMCBHGAXGCXMIP-MDAAKZFYSA-N 280.452 5.583 0 1 CKAF CC[C@H](C)c1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587214380 TXYIISAIRACXHI-AWEZNQCLSA-N 287.406 5.514 0 1 CKAF C[C@H](CC(=O)c1coc2ccc(Cl)cc12)CC(C)(C)C 587276756 UZLLVCADIQLSRH-LLVKDONJSA-N 292.806 5.731 0 1 CKAF CCCC/C=C\c1nc2ccc(Oc3ccccc3)cc2[nH]1 587966085 RPQFSMLOLUWUPY-FLIBITNWSA-N 292.382 5.559 0 1 CKAF CC/C(=C/c1nc2cc(C)c(F)cc2[nH]1)c1ccc(C)cc1 587967238 MTVJEIQNHICQDC-UVTDQMKNSA-N 294.373 5.269 0 1 CKAF Cc1c(S)[nH]c2ccc(-c3cccc(Cl)c3)cc12 13488895 SZJFTLLSSOBHAZ-UHFFFAOYSA-N 273.788 5.085 0 1 CKAF COc1ccc(-c2c(-c3ccccc3)[nH]c3ccccc23)cc1 34183398 JYUIOKMDUKZPEF-UHFFFAOYSA-N 299.373 5.511 0 1 CKAF CC(C)C1=CC[C@@H]2C(=C1)CC[C@@H]1C(C)(C)CCC[C@@]21C 59066417 ASPVQUYRFYUDSC-GGPKGHCWSA-N 272.476 6.142 0 1 CKAF in-vitro CCCCCc1ccc(-c2cc(C)c3ccccc3n2)cc1 64560461 HNHRFUXFTPTRLC-UHFFFAOYSA-N 289.422 5.943 0 1 CKAF C/C=C\c1nc2c(C)ccc3c2c(c1C)-c1ccccc1C3=O 587099687 SEYVUSYDRVWGNH-DAXSKMNVSA-N 299.373 5.096 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(N3CCCC[C@@H]3C)c2c1 587642629 NXWDSMIQGKCZLC-KBPBESRZSA-N 284.447 5.369 0 1 CKAF CCC=C(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 2356708141 FZCOEOXNFITFBE-SFTDATJTSA-N 294.567 7.782 0 1 CKAF O=C1CCCCC/C=C2/CC[C@H](Sc3ccccc3)[C@@H]12 18180334 KWXGJKUBWQUIKN-VECLJIIPSA-N 286.440 5.017 0 1 CKAF CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccc(F)cc1C3 24611201 PGWJVEGJPXEDLO-UHFFFAOYSA-N 279.358 5.004 0 1 CKAF C/C1=C\[C@@H](O)C/C(C)=C/C[C@]2(C)CCC(C(C)C)=C2CC1 103105010 JMABOHOFIQCYCW-YSNVBICFSA-N 288.475 5.567 0 1 CKAF C[C@@H]1C(=O)[C@@]23CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2CC[C@@H]1C3 238747998 WLPSBNSWPFRIPG-KQDWJIRRSA-N 288.475 5.234 0 1 CKAF CC1=CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@]3(C)C[C@@H]2O 2356541174 PJNOSQMCFHDMLC-MRZMTLLESA-N 288.475 5.256 0 1 CKAF CC1=C2CC[C@H](C)[C@@H]2C[C@]2(C)CC[C@H](C(C)C)[C@@H]2C[C@H]1O 2356799709 UTKYTZOMCJFOEM-NQLKFRBZSA-N 290.491 5.192 0 1 CKAF CCCC/C=C\CCC/C=C/C=C/CCCOC(C)=O 59725309 OBUFHUJYTJTQRE-NJBFDSBMSA-N 278.436 5.359 0 1 CKAF CC1=CC/C=C(\C)CC/C=C(\C)CC[C@](O)(C(C)C)C=C1 96903662 POAOITUJCBBZJW-ZYYPUGONSA-N 288.475 5.733 0 1 CKAF CC/C=C\CCCCCCCCCCC(=O)C(F)(F)F 34411208 VXHRRTDMUPBLQQ-ARJAWSKDSA-N 292.385 5.985 0 1 CKAF CCC(CC)[C@@H](c1ccc(Cl)cc1)[C@H]1CCCCN1 35090470 ISSWMAXVWUPHQN-SJORKVTESA-N 279.855 5.002 0 1 CKAF in-vitro Fc1ccc(/C=C/c2ccc(Cl)cc2Cl)cc1 103290755 XGKSPLODOLQOAD-DAFODLJHSA-N 267.130 5.303 0 1 CKAF CC1=C\C/C=C(\C)CC[C@H]2C(C)(C)[C@@H](/C=C/1)CC[C@]2(C)O 169298815 DQIFKVCQNNEBEN-OOLRMXKESA-N 288.475 5.423 0 1 CKAF C[C@@H]1C[C@H]2C[C@@]3(C[C@H](C)C[C@@H]3C1)[C@H](C)C[C@@H]1[C@H]2C1(C)C 256502773 JHORJRSRQZDYPZ-SWGWSJGSSA-N 274.492 5.767 0 1 CKAF CC[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(C(C)C)=CC3=CC[C@H]21 263637830 PUDXGOVZWHVKLQ-PLACYPQZSA-N 286.503 6.532 0 1 CKAF CSc1ccc(-c2csc(-c3ccc(C)o3)n2)cc1 587924562 CRLFYWLSQKGNNU-UHFFFAOYSA-N 287.409 5.100 0 1 CKAF CC=CCCCCCCCCCCCCCCC(=O)OC 2356449466 NJOFCKBMWIDUGP-UHFFFAOYSA-N 296.495 6.197 0 1 CKAF CC[C@H](C)c1cc([C@H](C)CC)cc([C@H](C)CC)c1O 5922741 LAVMWOGIDKQCDK-MCIONIFRSA-N 262.437 5.933 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2cc(Cl)cc(F)c2[nH]1 587968059 OFZNQUKYBJWZIF-YRNVUSSQSA-N 292.785 5.505 0 1 CKAF CN1CCCC[C@@H]1CC(C1CCCCC1)C1CCCCC1 27764392 MTRCPMSCTPJROI-LJQANCHMSA-N 291.523 5.638 0 1 CKAF C=C/C(C)=C/C[C@H]1C(CO)=CC[C@@H]2C(C)(C)CCC[C@]12C 33832218 HVPMHEDWSXRPRS-CUKMTSPPSA-N 288.475 5.280 0 1 CKAF biogenic,in-vitro C/C1=C/C=C(/C(C)C)CC/C(C)=C\CC/C(C)=C\CC1 108564098 UJUWZMUCEGGBOH-IZWNUAGJSA-N 272.476 6.762 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2cc(Cl)cc(C)c2[nH]1 587968190 PSVCPUIUOBBPMS-WQLSENKSSA-N 288.822 5.674 0 1 CKAF CC=C(C)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@@]2(C)CC[C@H]1C 2356329997 NWHCIOBHIJTONU-IYWMVGAKSA-N 274.492 6.532 0 1 CKAF CCCCc1c(-c2ccccc2OC)ncn1C1CCCC1 95565990 LUVBRQFBFKKLLW-UHFFFAOYSA-N 298.430 5.016 0 3 CKAF CCCN(CCC)CCCC[C@H]1CCCc2ccccc21 13759851 QQBDSEFHSAPSIE-IBGZPJMESA-N 287.491 5.399 0 1 CKAF c1ccc(-c2[nH]c(-c3ccccc3)c3c2[C@H]2CC[C@@H]3C2)cc1 13835381 GYWDQAIIDHAFSZ-CALCHBBNSA-N 285.390 5.713 0 1 CKAF CCCCCC[C@@H]1CC[C@@H](CCCCCCCC(=O)O)O1 14439174 AQIVDANQKWQSRX-IAGOWNOFSA-N 298.467 5.320 0 1 CKAF endogenous,in-man CCC(C)(CC)c1cc(O)c(C(C)(CC)CC)cc1O 45348391 WZTIODSAMDFHIB-UHFFFAOYSA-N 278.436 5.253 0 1 CKAF C/C1=C/[C@@H](O)C/C(C)=C\CC/C(C)=C/C=C(\C(C)C)CC1 169364021 KVHBSIOULHEOHZ-WHYSOSQZSA-N 288.475 5.733 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2cnc3ccccc3c2[nH]1 587968075 ONSJHAZFPRRWOJ-SDNWHVSQSA-N 291.398 5.261 0 1 CKAF C[C@H]1CC[C@@H](C)[C@]12CC[C@@H]1C2=C[C@]2(C)CCC(C)(C)[C@H]12 2356325895 RCIADIYJKCSKCC-QVTYOBMESA-N 272.476 5.831 0 1 CKAF O=C(O)CCC=CCCCCCCCC[C@@H]1C=CCC1 2356356569 LZZANLYIVGPJEZ-QGZVFWFLSA-N 278.436 5.494 0 1 CKAF CCCCc1oc2ccccc2c1Cc1ccccc1 27547624 ZSJPVVNMALDIAZ-UHFFFAOYSA-N 264.368 5.366 0 1 CKAF C(=C\c1ccc2[nH]ccc2c1)\c1ccc2ccccc2c1 28117824 UROOHFQQVCWJJR-WAYWQWQTSA-N 269.347 5.492 0 1 CKAF C=C/C(C)=C\C=C\C(C)=C\C=C1\C(C)=CCCC1(C)C 64436783 FWNRILWHNGFAIN-LHQPOUKESA-N 268.444 6.314 0 1 CKAF CC(C)CCCC[C@H](C)CCCCCCCC(=O)O 102181458 HOTWXTNEUCIUPL-MRXNPFEDSA-N 270.457 5.654 0 1 CKAF CC1=C[C@@H]2[C@H](C(C)C)CC[C@@](C)(O)[C@H]2CCC(C)=CCC1 2356584187 VXMXVCBDKLZKAE-ZGXWSNOMSA-N 290.491 5.502 0 1 CKAF CCCC[C@@H](C)CCCCCCC[C@@H](C)CCCC(C)=O 138406742 HKRYKDQSFPAHCR-RTBURBONSA-N 296.539 6.939 0 1 CKAF CCC=CCC=CCC=CCCCCCCC(=O)OC 2356521792 LRGHKKFXSQEYHY-UHFFFAOYSA-N 278.436 5.359 0 1 CKAF C1=Cc2ccccc2N(Cc2ccccc2)c2ccccc21 39207228 AAWRJHGZUXIYDA-UHFFFAOYSA-N 283.374 5.509 0 1 CKAF COc1c(-c2cnc3ccccc3c2)sc2ccccc12 45358455 RJDIQRIPIFLKNX-UHFFFAOYSA-N 291.375 5.125 0 1 CKAF C=C/C(C)=C\C=C\C(C)=C\C=C1/C(C)=CCCC1(C)C 136109038 FWNRILWHNGFAIN-LPLBVQCZSA-N 268.444 6.314 0 1 CKAF CC/C=C/CCCCc1cnc2cccc3c2c1CC3 587214642 VNQJHWNEBBGJCP-ONEGZZNKSA-N 265.400 5.012 0 1 CKAF C[C@H]1Cc2nc3cccc4c3c(c2[C@@H](c2ccccc2)C1)CC4 587216113 ZNQQKMMDOXFRQO-RDTXWAMCSA-N 299.417 5.048 0 1 CKAF CCC[C@@H](c1nc2cc(Cl)c(F)c(F)c2[nH]1)C(C)C 587954892 HJSIWJZUDNLLRE-MRVPVSSYSA-N 286.753 5.034 0 1 CKAF CC1=CCC[C@H](C)[C@]1(C)CC/C(C)=C/CCc1ccoc1 13380938 JNXPSDWEYJXROE-NSKSHJFBSA-N 286.459 6.321 0 1 CKAF CCC1=C(c2ccccc2)[C@@H](CC)c2cc(O)ccc21 26272038 IEKXERVASNFXGE-INIZCTEOSA-N 264.368 5.220 0 1 CKAF CC(C)[C@H]1CC[C@]2(C)CC[C@@]3(C)C[C@H]4C[C@@]4(C)CC3=C12 102191499 UULKIKMWRORZDV-OGIZJXODSA-N 272.476 5.975 0 1 CKAF CCCCC/C=C\CCC(=O)CCCCCCCC(=O)O 199515337 BKJBXNYJVJPQLE-VURMDHGXSA-N 296.451 5.288 0 1 CKAF CC(=CCO)CCC=C(C)CC[C@@H]1C(C)=CCCC1(C)C 2356512248 WJFFOVVCZPLQQN-LJQANCHMSA-N 290.491 5.814 0 1 CKAF C[C@H](CCc1ccccc1)n1c2ccccc2c2ccccc21 209757577 HMBXYPYYSYKYTE-QGZVFWFLSA-N 299.417 5.988 0 3 CKAF C/C=C\C/C=C\CCCCCCCCCCCC(=O)O 33822132 NWHQABJQXFAPON-QFBDUHRLSA-N 280.452 5.885 0 1 CKAF c1ccc2cc(-c3cc4c5c(cccc5n3)CC4)ccc2c1 587212560 BVVDSKLEELEENQ-UHFFFAOYSA-N 281.358 5.154 0 1 CKAF C[C@@H]1C[C@@]23CC[C@@H]4[C@H](CCC4(C)C)[C@@H](C)[C@H]2CC[C@H]1C3 2356347843 OPCBUBFCCPXFES-FBKJHPIWSA-N 274.492 5.911 0 1 CKAF CC(C)[C@@H]1CC[C@]2(C)C[C@H]3[C@H](CC[C@H]3C)[C@](C)(O)CC=C12 2356791969 JEGYHIKVYHOKQY-IVPKFJTLSA-N 290.491 5.192 0 1 CKAF CCCc1cccc(-c2nccc3c2[nH]c2ccccc23)c1 34629803 WISHAHVIQZDSHU-UHFFFAOYSA-N 286.378 5.336 0 1 CKAF C/C=C(C)/C=C/C[C@@H](C)CC/C=C(\C)CCC=C(C)C 85773694 CTWXWPULAJHYOJ-KJMASWIYSA-N 274.492 7.008 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C[C@](C)(CC[C@@H]12)C3 238782297 GXMKKDDGINQVBE-HHUCQEJWSA-N 272.476 5.975 0 1 CKAF CCCC[C@H](CC)C(=O)c1coc2ccc(Cl)cc12 587276965 XQUXBWJJUBQSNC-NSHDSACASA-N 278.779 5.485 0 1 CKAF C/C(=C\c1nc2ccc3c(c2[nH]1)CCCC3)C1CCCCC1 587967568 LEYUPLKPKZLQHP-BUHFOSPRSA-N 294.442 5.425 0 1 CKAF C[C@H]1[C@H]2CCC(C)(C)[C@@H]2CC[C@@]23C[C@H](CC[C@H]12)[C@H](C)C3 2356347845 OPCBUBFCCPXFES-QVBVYDSZSA-N 274.492 5.911 0 1 CKAF CC[C@H](C)CCC[C@@H]1C[C@@H]1CCCCCCC(=O)O 2356787032 BERJXNNKKFPJIO-HRCADAONSA-N 268.441 5.264 0 1 CKAF CC/C=C/CCCCCCCCCCCOC(C)=O 14639239 UFAHMCAVBZEXPI-SNAWJCMRSA-N 268.441 5.417 0 1 CKAF CC(C)=CCCC(C)=CCCC(C)=CCCc1ccoc1 2356647227 FXFUWSNINVEHMJ-UHFFFAOYSA-N 286.459 6.631 0 1 CKAF CCCCCC[C@@H]1Oc2c(C)c(C)c(O)c(C)c2S1 29245285 VBDXIKNSZNVCPT-CYBMUJFWSA-N 280.433 5.098 0 1 CKAF CCCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)C 29309403 QZMCWCIXHFKGBP-PBGROSLGSA-N 280.452 5.295 0 1 CKAF CCCCC/C=C\CC/C=C/C=C/C(=O)N1CCCCC1 38328949 DHGGORSOUREXQR-INAOPUJYSA-N 289.463 5.028 0 1 CKAF Cc1cc2c(C)c(C)sc2cc1Nc1ccc(C=O)cc1 42923119 HGVBRNXBVVDXRT-UHFFFAOYSA-N 295.407 5.383 0 1 CKAF CCCc1ccc(OC)c(-c2ccc(OC)c(CCC)c2)c1 43078155 GLDMMYBVNSMLGE-UHFFFAOYSA-N 298.426 5.276 0 1 CKAF in-vivo CCCC[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@@H]1N2C 100720412 MYPAVDHBHPXWIV-FJIDUMEYSA-N 291.866 5.097 0 1 CKAF Cc1ccccc1-c1cc2c(c3c1ccn3C)[C@@H]1CC[C@@H]2C1 103060422 ISRWIFCDUHHVOO-HUUCEWRRSA-N 287.406 5.518 0 1 CKAF Fc1cccc2[nH]c(-c3ccncc3)c(-c3ccccc3)c12 587637089 UVOLZVRSIVONSV-UHFFFAOYSA-N 288.325 5.036 0 1 CKAF CC=Cc1ccc2c(c1)[C@@H](C)[C@H](c1ccc(C)c(OC)c1)O2 2356717112 HGNPGFDIBNXRSE-JLTOFOAXSA-N 294.394 5.274 0 1 CKAF CC(=O)CC/C=C(\C)CCC[C@@H](C)CC(=O)CC(C)C 14822761 MOXYLPQLRNVREI-HTRKUNOGSA-N 280.452 5.114 0 1 CKAF C/C=C/CC/C=C/CCCCCCCCCCC(=O)O 33822130 ZKLAMZVXHZVASN-BLWKUPHCSA-N 280.452 5.885 0 1 CKAF C/C1=C/CC/C(C)=C/CC/C(C)=C/C[C@@H](C(C)(C)O)CC1 169371119 ZJWQYSDAWSDJRA-IUQKXJSMSA-N 290.491 5.957 0 1 CKAF CC/C(=C/c1nc2cc(C)c(C)cc2[nH]1)c1ccc(C)cc1 587966031 GUTSQYWKPCEAJH-VBKFSLOCSA-N 290.410 5.439 0 1 CKAF C[C@@H]1CC[C@H]2C[C@@H]3[C@]4(C)CC[C@H]4[C@](C)(O)CC[C@@]13C2(C)C 2356566328 ZJOCDGPZPWKJOO-WTPAFRAOSA-N 290.491 5.026 0 1 CKAF CC1=CCC[C@]2(C)C(=CC[C@H]2C(C)C)CC=C(C)[C@@H](O)C1 2356800517 RBQADAVORWEUJQ-SLFFLAALSA-N 288.475 5.423 0 1 CKAF Nc1ccc(/C=C/c2ccc(-c3cccs3)s2)cc1 72170635 SASQTXXBOIPMOR-VMPITWQZSA-N 283.421 5.229 0 1 CKAF CC[C@H](C)CCCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 111344129 ZZEQNXPBKOFTBG-HBMCJLEFSA-N 296.583 7.862 0 1 CKAF in-vitro CCC/C=C/C=C/C/C=C/CCCCCCCC(=O)O 33820308 WLRRKOLEXBNXGR-ZYXMWXIMSA-N 278.436 5.661 0 1 CKAF C/C=C/C1=C(c2ccc(Cl)c(Cl)c2)CCCC1 43569614 PLVZUCHZVZCSGX-GORDUTHDSA-N 267.199 5.897 0 1 CKAF CC(C)=CCC[C@H](C)C1=CC[C@@H](C)[C@@]12CC=C(C)CC2 85983221 XCPPMEUAGDXAIU-NSHGMRRFSA-N 272.476 6.452 0 1 CKAF biogenic,in-vitro CC(C)=CCCC(C)=CCCC(C)=CCC[C@@H](C)CCO 2356689806 ZKWFMIAGZQACFE-HXUWFJFHSA-N 292.507 6.204 0 1 CKAF CCCC/C=C\CCCCCCCCOC(=O)CC 90162502 GJYGDUYWEGDOCY-FPLPWBNLSA-N 268.441 5.417 0 1 CKAF C/C1=C/CC/C(C)=C/C=C(\C(C)C)CC/C(C)=C\CC1 169298459 UJUWZMUCEGGBOH-XHFGKNPXSA-N 272.476 6.762 0 1 CKAF C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)CC(=O)C[C@]23C)[C@@H]1C 2356340619 UAILOMMIENLFJQ-BUHJVKOASA-N 286.459 5.176 0 1 CKAF CC[C@](C)(c1ccc(O)cc1)[C@](C)(CC)c1ccc(O)cc1 27903561 PIFZISPDVMDNDN-WOJBJXKFSA-N 298.426 5.133 0 1 CKAF CCCCCC[C@@H](C)CCC=CCCCCC(=O)O 2356307393 VMMXRVIEOSIIFH-MRXNPFEDSA-N 268.441 5.574 0 1 CKAF CC(C)c1c(O)ccc2c1C=C[C@H]1C(C)(C)CCC[C@]21C 5963321 PGAVPWXNOKXKIU-FXAWDEMLSA-N 284.443 5.626 0 1 CKAF biogenic CC[C@H](C)CCCCCC=CCCCCC(=O)O 2356348729 CNPSIKXHAXESJA-HNNXBMFYSA-N 254.414 5.184 0 1 CKAF Cc1ccc([C@H](N/C2=N/CCCCCCC2)C2CC2)c(C)c1 39200573 ADZXZIPIVIRNIP-HXUWFJFHSA-N 298.474 5.097 0 1 CKAF CC(C)=CCC[C@@H](C)[C@@H]1CC/C(C)=C\CC/C(C)=C/[C@@H]1O 145321785 OUVXRPFTQJMCGW-JRQFMTAJSA-N 290.491 5.813 0 1 CKAF Clc1cc(Cl)cc(-c2nc3cccc(Cl)c3o2)c1 1857628271 GWEQNSSNJSKQSP-UHFFFAOYSA-N 298.556 5.455 0 1 CKAF CC[C@@H](C)CCCCCCCCC[C@H](C)C(=O)OC 2356716733 WKXTUYWETYBSEX-CVEARBPZSA-N 270.457 5.353 0 1 CKAF CCC/C=C/C=C\CCCCCCCCC(=O)O 33822117 POHNQQRJOMLPNT-DEQVHDEQSA-N 252.398 5.104 0 1 CKAF CC(C)=C1[C@@H](O)C[C@@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@H]12 101542997 SUZJDBFYIMMCPP-CEEAILBXSA-N 288.475 5.567 0 1 CKAF CC1=CC[C@]2(C)[C@H](CCCC2(C)C)[C@H]1CC/C(C)=C/CO 238752013 FFFJTXJWPXZCHV-KSAZJLBOSA-N 290.491 5.504 0 1 CKAF Clc1ccc2c(CCc3c[nH]c4ccccc34)c[nH]c2c1 299830390 WNMSPCFVYFSFBB-UHFFFAOYSA-N 294.785 5.088 0 1 CKAF CC/C(=C/c1nc2ccc(C)c(C)c2[nH]1)c1ccc(C)cc1 587965985 FJOVOEGLEKKDRV-VBKFSLOCSA-N 290.410 5.439 0 1 CKAF C[C@H]1[C@H](C)CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]12C 2356385277 VITLFESFCZRALP-XTMWUNHTSA-N 276.508 6.301 0 1 CKAF CC1=CC[C@@H]2C(C)(C)CC[C@]2(C)C=C2[C@@H](CC[C@H]2C)C1 2356388564 JZGOFJIAHJJJDK-YNVMFWSZSA-N 272.476 6.142 0 1 CKAF CC(C)c1cc2c(cc1O)[C@]1(C)CC[C@@H](C)C(C)(C)[C@@H]1C=C2 2356392344 ZKCPEUHGNUEUIZ-RFVSGWPVSA-N 298.470 5.872 0 1 CKAF CC(=CCCC(=O)O)CCCCCCCC(C)C 2356787563 BMGIYYYMUKDBIL-UHFFFAOYSA-N 254.414 5.184 0 1 CKAF CCCC/C=C\CCCC[C@H](C)CCCCCC(=O)O 169621906 QSJQSHPYAWGMIN-TUYSUELWSA-N 282.468 5.964 0 1 CKAF Clc1cccc(-c2csc(-c3ccsc3)n2)c1 587921753 XAXNNRBCPKGNAG-UHFFFAOYSA-N 277.801 5.192 0 1 CKAF CC1=CC[C@H]2CC3=C(C)CC[C@@H](O)[C@]3(C)CC[C@H]1C2(C)C 2356528803 IKUYCOQERANFAA-IXIUHKBRSA-N 288.475 5.256 0 1 CKAF C[C@@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@@]2(C)CCCC=C12 253706856 SPQYFKZBWJXPTC-AYKKCKCASA-N 286.459 5.154 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3cc(F)ccc3O)c(C)c2c1 587640495 DZCIOZQRLNUHSQ-NSHDSACASA-N 297.373 5.502 0 1 CKAF Cc1cc(/C=C/c2c(Cl)cccc2Cl)cc(C)c1O 1772655373 VWEFDKIJZFNHLW-VOTSOKGWSA-N 293.193 5.486 0 1 CKAF CCCCCC=CCC=CCCCCCCCC(C)=O 2356471006 NYNXWWRZOOJQQC-UHFFFAOYSA-N 278.480 6.389 0 1 CKAF CC=Cc1cc(OC)c2oc(-c3ccc(O)cc3)c(C)c2c1 2356736900 ZXXUDRYOCINBKT-UHFFFAOYSA-N 294.350 5.156 0 1 CKAF CC(/C=C/[C@H](O)c1cccc(C)c1C)=C\C=C\C(C)C 13398878 XSPCADAEZUXHRH-RVDPLRMDSA-N 270.416 5.052 0 1 CKAF CCC(=O)SC/C=C(\C)CC/C=C(\C)CCC=C(C)C 28262230 RUTFTWIQBKRWAC-IUBLYSDUSA-N 294.504 6.075 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C(F)F)c(C(=O)C3CC3)c2c1 587642435 NPGJJKOYWPLRDF-SECBINFHSA-N 291.341 5.212 0 1 CKAF CC=Cc1ccc(O)c(-c2cc(C=CC)ccc2OC)c1 2356648081 NKOCCEDSXFBRQY-UHFFFAOYSA-N 280.367 5.134 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3ccc(F)cc3F)c(C)c2c1 587642674 PDPCDSFJZWGVFH-LLVKDONJSA-N 299.364 5.935 0 1 CKAF CC1=C2CC[C@H](C)[C@]23C[C@]2(C)CCC(C)(C)[C@@H]2[C@H]3CC1 2356433825 WFXPJSKWJXCYJM-AQSUADJNSA-N 272.476 5.975 0 1 CKAF CC1=CC=C(C(C)C)CCC(C)=CC[C@H](O)C(C)=CCC1 2356604860 JHIFVFYVPOEFER-FQEVSTJZSA-N 288.475 5.733 0 1 CKAF CC1=C[C@H]2CC(C)=CCC[C@@](C)(C=C[C@H](C(C)C)CC1)O2 2356752106 DFZUSTMMROMDEL-AQNXPRMDSA-N 288.475 5.829 0 1 CKAF COc1cc(/C=C\c2ccccc2)ccc1CC=C(C)C 14590789 HPQIYBHUJSJOMV-KHPPLWFESA-N 278.395 5.374 0 1 CKAF endogenous,in-man CCCC(CCC)c1nc(-c2ccc(C(C)(C)C)cc2)c[nH]1 27109446 WVLUZNRUWAFQDH-UHFFFAOYSA-N 298.474 6.058 0 1 CKAF [C-]#[N+]c1ccccc1/C=C/c1ccc(CCCC)cc1 473115514 UAWAZMBADMSWIM-CCEZHUSRSA-N 261.368 5.750 0 1 CKAF Cc1cccc(-c2ccccc2)c1-c1nc2cccc(C)c2[nH]1 586878473 IHPOWVPYGSZTEH-UHFFFAOYSA-N 298.389 5.514 0 1 CKAF CC(C)/C=C\c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587205442 AJIPZOFQQFSHLJ-KHPPLWFESA-N 299.373 5.115 0 1 CKAF CC(C)=CCCC(C)=CCCC(C)=CCCC(=O)O 2356331130 VOKDWPMRYSKGTB-UHFFFAOYSA-N 264.409 5.270 0 1 CKAF CCCCCC=CCCCCCCCCCCCC(=O)O 2356382554 FQWSRDQVIFNBQE-UHFFFAOYSA-N 296.495 6.499 0 1 CKAF CC(C)=CC[C@H](O)[C@]1(C)[C@H]2C=C(C)CCC=C(C)CC[C@H]21 2356451325 BQXFJOXZVQPGRI-FYQPLNBISA-N 288.475 5.423 0 1 CKAF Cc1ccc2c3ccccc3c3cccc4ccc1c2c43 137219591 WBXTZNRNKDKGAY-UHFFFAOYSA-N 266.343 6.046 0 1 CKAF O=C(O)CCCCC=CCCCCCC[C@@H]1C=CCC1 2356696864 XADKGDBMULSEAC-QGZVFWFLSA-N 278.436 5.494 0 1 CKAF CC1=C[C@@H]2[C@H](C(C)C)CCC(C)=C3CCC(C)(C)[C@]32CC1 2356325303 ODFAUAJALPIDBF-FBBABVLZSA-N 286.503 6.532 0 1 CKAF C/C=C(C)/C=C/C[C@H](C)CC/C=C(\C)CCC=C(C)C 85773695 CTWXWPULAJHYOJ-HHEIQFNISA-N 274.492 7.008 0 1 CKAF C/C1=C/[C@@H]2[C@@H](C(C)C)CC[C@@](C)(O)[C@@H]2CC/C(C)=C/CC1 114617994 VXMXVCBDKLZKAE-YLFQGFBMSA-N 290.491 5.502 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(-c3ccccc3F)c2c1 587643072 REOZOQRHHVIRMS-LBPRGKRZSA-N 281.374 5.796 0 1 CKAF C=C(c1ccnc(C)c1)c1ccc2c(c1)c1ccccc1n2C 1857612699 XINRAEYYJNLIFF-UHFFFAOYSA-N 298.389 5.096 0 1 CKAF CCCCCC=CCCO[C@@H]1CC[C@H](CCCCC)O1 2356655656 JVLXLSOXUZLODI-ROUUACIJSA-N 282.468 5.615 0 1 CKAF c1ccc([C@@H]2C[C@H](c3ccccc3)N[C@H]2c2ccccc2)cc1 13152006 GUWDVBGTMKIQDY-BDTNDASRSA-N 299.417 5.246 0 1 CKAF Cc1ccc(SCc2nc3c(C)ccc(C)c3[nH]2)c(C)c1 586965497 ZMQIZRLAZIJJBJ-UHFFFAOYSA-N 296.439 5.089 0 1 CKAF Cc1cc(Cl)cc2c(O)c(-c3ccccc3Cl)[nH]c12 587623434 GSYPXUFJVHAAQC-UHFFFAOYSA-N 292.165 5.156 0 1 CKAF C/C(=C/c1nc2ccc3ncccc3c2[nH]1)C1CCCCC1 587967746 MDSQLWXLUBUSCE-SEYXRHQNSA-N 291.398 5.095 0 1 CKAF CC=C(C)C=C[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 2356480492 FUOYNUQYIXMTMU-PIKOESSRSA-N 290.491 5.502 0 1 CKAF C[C@H]1CC(c2ccc(Cl)cc2)=Nc2ccccc2S1 6480864 SRFCVELFGQYQOG-NSHDSACASA-N 287.815 5.345 0 1 CKAF CC(C)CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 14615124 WTZLZVOURGYQPV-KCITZHQASA-N 280.496 5.416 0 1 CKAF FC(F)(F)Cc1c(-c2cccnc2)sc2ccccc12 45340179 HUMJFLJQHZFFBY-UHFFFAOYSA-N 293.313 5.068 0 1 CKAF C/C1=C/C[C@]2(C)CC=C(C(C)C)[C@H]2CC/C(C)=C/CC1 238747766 AVWWVFYVLUWTBQ-FLZZCNTLSA-N 272.476 6.452 0 1 CKAF CSc1ccc(-c2csc(Cc3ccccc3)n2)cc1 587925818 VBGIRGZPELAIGM-UHFFFAOYSA-N 297.448 5.123 0 1 CKAF CCC(CC)c1nc2cc(Cl)c(Cl)cc2n1CC 28890049 WSTDXQVBGCGFJP-UHFFFAOYSA-N 285.218 5.267 0 1 CKAF Cc1ccc([C@H]2Cc3[nH]c4ccc(Cl)cc4c3S2)cc1 43059131 QVWWLWGEWVDBCZ-MRXNPFEDSA-N 299.826 5.519 0 1 CKAF CC/C=C\C/C=C\CC/C=C\CC/C=C/CCC(=O)O 238735687 SIVLURJESSFFDP-YLPZQENJSA-N 276.420 5.437 0 1 CKAF CC/C(C)=C(\N)c1c(C)[nH]c2ccc([C@@H](C)CC)cc12 587643824 XOGDKICZEAZURJ-YXQUIRMVSA-N 270.420 5.090 0 1 CKAF CC(=O)CC/C=C(\C)CC/C=C(\C)CC(=O)CC(C)C 140438944 VSKHIMSIYRKCTC-KAVGSWPWSA-N 278.436 5.034 0 1 CKAF Cc1c(-c2cccc(Cl)c2F)nc2cccc3c2c1CC3 587210909 YWUSSEBWTZQMSU-UHFFFAOYSA-N 297.760 5.101 0 1 CKAF CC[C@@H](C)CCCCC=CCCCCCCC(=O)OC 2356565784 KXKSZSXMFYJWFU-QGZVFWFLSA-N 282.468 5.663 0 1 CKAF CCCC/C=C/CCCCCCCC(=O)OCC 14722565 SVEDZEIUAKXCCX-BQYQJAHWSA-N 254.414 5.027 0 1 CKAF CC(C)c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1 27726762 WOTBMMLGQCLKIC-UHFFFAOYSA-N 296.801 5.521 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(Cc3cccc(F)c3)c2c1 587643172 SDSLQUBJBZNSFE-ZDUSSCGKSA-N 295.401 5.720 0 1 CKAF CC1=CC/C=C(/C)CC/C=C(\C)CC[C@H](C(C)C)C=C1 1772580988 DMHADBQKVWXPPM-YVJDKGKUSA-N 272.476 6.618 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC=C(C)[C@]23CC[C@H](C)[C@@H]2[C@H]13 2356437404 RHNKXSUKVWUZIY-MVBLQPKNSA-N 270.460 5.918 0 1 CKAF CC1=CC[C@@H]2[C@H](C(C)C)CC[C@]2(C)C=C2[C@H](C)CC[C@H]12 2356793419 KNNRIYUWKBPKEN-JEIKXUOUSA-N 272.476 5.997 0 1 CKAF CCCCC/C=C\C/C=C\C/C=C\CCCCC(N)=O 8689951 MCOSVAOSRSFRHL-QNEBEIHSSA-N 277.452 5.061 0 1 CKAF C/C1=C\CC[C@@H](C)/C=C/[C@]2(C)CC[C@H](C(C)(C)O)[C@H]2CC1 15146757 DPKKEAURYKNYJG-IQNGKLCSSA-N 290.491 5.502 0 1 CKAF CCc1ccc(-c2nc3cc(SC)ccc3[nH]2)cc1CC 586880517 ZXTQDQWIXUUTNR-UHFFFAOYSA-N 296.439 5.077 0 1 CKAF CCCCCC=CCC[C@@H](O)CCCCCCCC(=O)O 2356750920 BNZYDQIAPCVNAT-QGZVFWFLSA-N 298.467 5.079 0 1 CKAF CC(=CCO)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)CCC[C@]12C 2356756247 KPOGKOXAZMFZNM-QWFCFKBJSA-N 290.491 5.504 0 1 CKAF CCCCCC[C@H](C)CCCCCCCCCCC(=O)O 5782911 MEBDGIUGSQZVMA-SFHVURJKSA-N 298.511 6.579 0 1 CKAF in-vitro CC[C@@H](C)C[C@H](C)C[C@@H](C)/C=C(\C)C1=C(C)C[C@@](C)(O)O1 5883784 HBTWRDZVMBFOOH-ZYCUTYBUSA-N 294.479 5.434 0 1 CKAF Oc1ccccc1NCc1ccc(C2CCCCC2)cc1 145450847 YJYPJAGYPHPFEL-UHFFFAOYSA-N 281.399 5.052 0 1 CKAF Cc1cccc(-c2ccc3c(c2)C(C)(C)C[C@H]3N=O)c1 169722305 KERUOBJEACFSBE-QGZVFWFLSA-N 265.356 5.151 0 1 CKAF CCCCC/C=C\C/C=C/CCCCCC(=O)OC 195802212 UEDJSCQXZFTMLQ-QEFCTBRHSA-N 266.425 5.193 0 1 CKAF CC(C)=CC/C=C(/C)[C@H]1C/C=C(\C)CC/C=C(/C)CC1 238781215 RJFRLXFXOBUPFW-DRNLXTLOSA-N 272.476 6.762 0 1 CKAF CCCCCC=C(c1ccccc1)c1cccnc1 1857626541 AYFODBQZBISICO-UHFFFAOYSA-N 251.373 5.094 0 1 CKAF CC1=CCCC(C)(C)[C@H]1CC[C@@H](C)CCC[C@@H](C)CCO 64516164 KKUMGESABLODEG-SCTDSRPQSA-N 294.523 5.974 0 1 CKAF Cc1cc(/C=C/c2ccccc2C(F)(F)F)cc(C)c1O 29555559 RABHBNBDWDQZMN-BQYQJAHWSA-N 292.300 5.198 0 1 CKAF CCCCC[C@@H](C)CCC[C@H](C)C[C@@H](C)CC(C)C 59380443 RLENBLIPUDEJMW-QYZOEREBSA-N 268.529 7.082 0 1 CKAF in-vitro CC[C@@H](C)c1ccc2[nH]c(C)c(-c3cc(C)ccn3)c2c1 587643875 KAZIHIJRPKVCLH-CYBMUJFWSA-N 278.399 5.360 0 1 CKAF COc1cccc(-c2cc3cc(Cl)cc(Cl)c3o2)c1 1772583157 PDGNFRPBCZNSFG-UHFFFAOYSA-N 293.149 5.415 0 1 CKAF CC(=O)Nc1cccc(-c2ccc(-c3ccccc3)s2)c1 1857756048 WSISOLKXKJZFLX-UHFFFAOYSA-N 293.391 5.041 0 1 CKAF C[C@@H]1CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]2(C)[C@@H]1C 2356385275 VITLFESFCZRALP-HZLBELHRSA-N 276.508 6.301 0 1 CKAF CCCCCC=C[C@H](C)CCCCCCCCCC(=O)O 2356586461 ATAFFFIQYLMZPZ-SFHVURJKSA-N 296.495 6.355 0 1 CKAF CC(C)CCC[C@H](C)CCC[C@@H](C)CCCC(=O)O 5758920 AMCIEXNSDXERAY-JKSUJKDBSA-N 270.457 5.510 0 1 CKAF biogenic Cc1[nH]c2cc(Cl)c(F)cc2c1-c1cccc(F)c1 587630922 SWNSLGDJKCMAIE-UHFFFAOYSA-N 277.701 5.075 0 1 CKAF CCCCCC=CCCCCCCCCCCOC(C)=O 2356508824 RTVWBTSCOISEJT-UHFFFAOYSA-N 296.495 6.197 0 1 CKAF CCC1(CC)CCC[C@@]2(C)c3ccc(C)cc3C(=O)C[C@@H]12 2356740721 FSTCEMBSEIVJTN-MOPGFXCFSA-N 284.443 5.446 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]21)C3 85849970 GXMKKDDGINQVBE-NXHKRRBXSA-N 272.476 5.975 0 1 CKAF O=C(CC12CC3CC(CC(C3)C1)C2)c1coc2ccccc12 404279204 CXKVFKDHPUCTJZ-UHFFFAOYSA-N 294.394 5.222 0 1 CKAF Cc1ccc(C)c(CC(=O)c2coc3ccc(Cl)cc23)c1 587276096 JOJXLMUQYOCGHC-UHFFFAOYSA-N 298.769 5.128 0 1 CKAF C/C=C(C)\C=C\[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 85993813 FUOYNUQYIXMTMU-RQDQMUISSA-N 290.491 5.502 0 1 CKAF C/C=C\C=C/c1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1 238736521 SEKUOZUOBHHCMJ-RZSVFLSASA-N 296.366 5.049 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(-c3ccccc3Cl)c2c1 587641177 KZXGVSMTHXHQLL-LBPRGKRZSA-N 297.829 6.310 0 1 CKAF CC(C)CCCCCCC=CCCCCCC(=O)O 2356307211 PIRWOFZAIAWURJ-UHFFFAOYSA-N 268.441 5.574 0 1 CKAF CCCCC=CCC=CCC=CCC=CCCCC(=O)O 2356682677 PPGFCKXUIAVTFL-UHFFFAOYSA-N 290.447 5.827 0 1 CKAF Cc1c(-c2cccc(Cl)c2)[nH]c2c(C)cc(Cl)cc12 587625024 ZJEHJNVDFXVUNM-UHFFFAOYSA-N 290.193 5.759 0 1 CKAF CCn1c2ccccc2c2ccc3c(c21)C(C)=CC(C)(C)N3 24611277 XIEIFFBKPGJSCW-UHFFFAOYSA-N 290.410 5.422 0 1 CKAF C/C(=C\c1nc2cc(C)cc(C)c2[nH]1)C1CCCCC1 587968770 TXISOMNDAMWILI-ACCUITESSA-N 268.404 5.163 0 1 CKAF CC(C)CCCCCCCCCC/C=C\CCC(=O)O 169621902 RXZMICSJDZBATD-BENRWUELSA-N 282.468 5.964 0 1 CKAF CC(C)=CCC[C@]1(C)[C@H]2/C=C(\C)CC/C=C(\C)CC[C@H]21 238772863 KYKXKNMWODEXOJ-MAITWHTASA-N 272.476 6.452 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3cc(F)ccc3F)c(C)c2c1 587641944 KYFPIJGPQCKLMS-NSHDSACASA-N 299.364 5.935 0 1 CKAF COc1cc2nc(/C=C(/C)CCC=C(C)C)[nH]c2cc1C 587967143 HVLXQDWPIMXPRL-LCYFTJDESA-N 284.403 5.030 0 1 CKAF CC(=CCO)CC[C@@H](C)CCC[C@@H](C)CCCC(C)C 2356695761 VNYGDSNUPVEJKI-ROUUACIJSA-N 282.512 5.974 0 1 CKAF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC(=O)O 33822150 LYJOUWBWJDKKEF-RCHUDCCISA-N 274.404 5.213 0 1 CKAF CCCCCCC1=C(c2ccccc2)[C@]2(OC)CCC[C@@H]2C1 71329078 ZLXMSJOCGGLRJY-CTNGQTDRSA-N 298.470 6.000 0 1 CKAF CSc1ccc(-c2csc(CC3CCCC3)n2)cc1 587924544 CANUPFUSYQOTCF-UHFFFAOYSA-N 289.469 5.265 0 1 CKAF COc1cccc(-c2ccc(-c3nc(C)sc3C)cc2)c1 1772625975 KYBWJRZPOSXFDH-UHFFFAOYSA-N 295.407 5.103 0 1 CKAF CC(C)CCCCCC=CCCCCCCCC(=O)O 2356847531 OXJKUGPIKSAPTN-UHFFFAOYSA-N 282.468 5.964 0 1 CKAF CCCC(=O)CCCCCCCCCCCCCC(=O)O 33822333 ZNCSJRIRJLKPNR-UHFFFAOYSA-N 298.467 5.512 0 1 CKAF CCCCCc1nc(-c2cccc(Cl)c2)cs1 587920431 KNYINGRTSNRAAN-UHFFFAOYSA-N 265.809 5.196 0 1 CKAF Cc1ccc(-c2csc(CCC(C)C)n2)cc1C 587921015 PKRYWVQSRZLZNN-UHFFFAOYSA-N 259.418 5.016 0 1 CKAF CC(=CCO)CCC=C(C)CC[C@@H]1[C@@H](C)CCCC1(C)C 2356313197 USFABSWTVCTDPZ-RBUKOAKNSA-N 292.507 5.894 0 1 CKAF CC(=CCO)CC[C@@H]1C(C)=CC[C@]2(C)[C@@H]1CCCC2(C)C 2356500876 FFFJTXJWPXZCHV-QWFCFKBJSA-N 290.491 5.504 0 1 CKAF C1=CCCCCCN2C=C(C=CC2)CCCCCC1 2356867629 WUCCIJYDCSZBHO-UHFFFAOYSA-N 259.437 5.213 0 1 CKAF c1ccc(-c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)cc1 3832056 SDPGDHIJNOYTHQ-UHFFFAOYSA-N 296.373 5.411 0 1 CKAF Fc1ccc(-c2cc3c4c(cccc4n2)CC3)c2ccccc12 587213947 TZABWGLKVVNAFR-UHFFFAOYSA-N 299.348 5.293 0 1 CKAF C/C=C(C)/C=C/C[C@H](C)CCC[C@H](C)CCCC(C)C 196339780 VQQYVFHLBANXKS-JRRWFPHXSA-N 278.524 7.168 0 1 CKAF CC[C@H](C)CC[C@@]1(C)[C@H]2CCCC(C)(C)[C@H]2CC[C@H]1C 263614883 XQXJJLJZFOECNK-MUPNANLLSA-N 278.524 6.691 0 1 CKAF in-vitro C/C(=C\c1nc2c(C)ccc(C)c2[nH]1)C1CCCCC1 587968083 ORIRIWWFDJRXIB-SDNWHVSQSA-N 268.404 5.163 0 1 CKAF CC(C)=CCC/C(C)=C/COc1ccc(-c2cnco2)cc1 1772656564 IURDKFRCJIWWPG-LFIBNONCSA-N 297.398 5.413 0 1 CKAF CC(=CC=CC(C)(C)O)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1 2356803196 WUYSCLIAAVUORQ-WSTZPKSXSA-N 288.475 5.423 0 1 CKAF CNc1ccc(/C=C/C=C/C=C/c2ccc(NC)cc2)cc1 13686485 SWZSFUMMCHKHMM-OKWWDJPNSA-N 290.410 5.053 0 1 CKAF in-vivo C/C(=C\CCc1ccoc1)C/C=C1\[C@H](C)CCCC1(C)C 136524612 YJTHRUZPBKMYIC-MQTFYTLHSA-N 286.459 6.321 0 1 CKAF CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCCO 149193492 DKBMVBMOTWSYDY-VZRGJMDUSA-N 296.520 5.521 0 1 CKAF CCC(C)(C)c1ccc(-c2nc3c(F)cc(C)cc3[nH]2)cc1 586880353 FRGPZNRAEIAVLT-UHFFFAOYSA-N 296.389 5.365 0 1 CKAF CCCCCCC(=O)c1coc2ccc(Cl)cc12 587276163 LWIJQRKIIHBKDL-UHFFFAOYSA-N 264.752 5.239 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(N3CCC[C@@H](C)C3)c2c1 587642820 OZHIYAQSJZOJNG-KGLIPLIRSA-N 284.447 5.226 0 1 CKAF CC(C)[C@@H]1CC[C@]2(C)CC[C@@]3(C)C[C@H]4C[C@@]4(C)CC3=C12 102191496 UULKIKMWRORZDV-ZVMONYEMSA-N 272.476 5.975 0 1 CKAF CC(C)=C1CC[C@@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@H]12 136270503 VSEDLQDFSQWMRG-WSHNDMGWSA-N 272.476 6.596 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C)c(-c3cccc(F)c3)c2c1 587640910 GMIHNHKPKPXGPQ-GFCCVEGCSA-N 281.374 5.796 0 1 CKAF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC1=CCOC1 2356332730 JJMJYXWBOKUIKH-NBYUQASBSA-N 288.475 5.522 0 1 CKAF CC1(C)CCCN(CCC[C@@H]2CCCc3ccccc32)C1 13781278 WZYRYJHESPHQHL-SFHVURJKSA-N 285.475 5.009 0 1 CKAF CCC[C@H](C)CCCCCCCCCCCC(=O)O 14592010 MOGBQEZRHQNBST-INIZCTEOSA-N 270.457 5.798 0 1 CKAF CC1=C2C/C=C(\C)CC/C=C(\C)CC[C@@]1(C)[C@H](C)CC2 238746415 OFPGTWLGIKEKRX-WETTYLNBSA-N 272.476 6.596 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]1CCC[C@@H]2C=Cc1ccoc1 2356448897 STILUCCUBLROHD-ZIFCJYIRSA-N 272.432 5.926 0 1 CKAF Cc1ccccc1C1=C(c2ccccc2)c2ccc(O)cc2C1 26665034 HWTYJMOGOXHDGW-UHFFFAOYSA-N 298.385 5.216 0 1 CKAF C/C1=C\C[C@]2(C)CCC(C(C)C)=C2CC/C(C)=C/CC1 136110760 MCSCRBZMKVBNJL-NQBCYQDPSA-N 272.476 6.596 0 1 CKAF C/C1=C\C=C2/C[C@@H](CC/C(C)=C/CC1)[C@@H](C)CC2(C)C 196576902 KEXGHFIKKXIZNJ-JFYHDXCGSA-N 272.476 6.452 0 1 CKAF C=Cc1ccc(-c2nc3cc(C(C)(C)C)ccc3[nH]2)cc1 586881426 LMONFQKENVPZKW-UHFFFAOYSA-N 276.383 5.170 0 1 CKAF C[C@H]1Nc2ccc(-c3cccc(Cl)c3)cc2C(C)(C)O1 13439578 APOKJMJRSRBMEF-NSHDSACASA-N 287.790 5.030 0 1 CKAF Cc1[nH]c2cccc(F)c2c1-c1ccccc1C(F)(F)F 587634054 QCVQLMVKUQQTBW-UHFFFAOYSA-N 293.263 5.301 0 1 CKAF CC1=C[C@H](O)CC(C)=CC[C@@]2(C)CC=C(C(C)C)[C@H]2CC1 2356610963 DMZHRQKXNJGNTC-SXLOBPIMSA-N 288.475 5.423 0 1 CKAF CCO[C@@H]1CC[C@@H](C)c2c1cc1occ(C)c1c2C 2356615650 JVIQHIOFHODENX-QMTHXVAHSA-N 258.361 5.025 0 1 CKAF CC(C)=CCNC1(c2cc3ccccc3s2)CCCCC1 13732127 AQJQLTLZYKRVDN-UHFFFAOYSA-N 299.483 5.617 0 1 CKAF CC[C@](C)(CCCC(C)C)CCc1ccc(O)cc1 53293519 WTLVMEPXYONHDA-GOSISDBHSA-N 262.437 5.567 0 1 CKAF Cn1c(-c2ccc(Cl)c(Cl)c2)cc2ccccc21 1857647455 FJHPMIVYSGOOHL-UHFFFAOYSA-N 276.166 5.152 0 1 CKAF CN1CCC[C@H]1CCCCCCCCCc1ccccc1 6438069 MNVHQKNDNJJRIX-HXUWFJFHSA-N 287.491 5.444 0 1 CKAF biogenic COc1cc(/C=C/c2ccc3ccccc3c2)cc(OC)c1 40915093 BEWBEVSAYPCXOM-BQYQJAHWSA-N 290.362 5.027 0 1 CKAF CCCCCC(=O)[C@H]1CCC=C(CCC=C(C)C)C1 207454598 OGZVMUFBJHGWOI-KRWDZBQOSA-N 262.437 5.609 0 1 CKAF CCCc1c(-c2ccc(F)cc2)nc2cccc3c2c1CC3 587212124 DEHMEUAAGQSOND-UHFFFAOYSA-N 291.369 5.092 0 1 CKAF CC/C(=C\c1nc2cc(C)c(F)cc2[nH]1)c1ccc(C)cc1 587967236 MTVJEIQNHICQDC-GXDHUFHOSA-N 294.373 5.269 0 1 CKAF C=CC(C)=C[C@H](O)[C@@]1(C)[C@H]2CCC=C(C)[C@]2(C)CC[C@H]1C 2356655798 MUGLAALXCGTVKT-JAZQRGJZSA-N 288.475 5.278 0 1 CKAF O=C(c1ccccc1)[C@](F)(CC1CCCC1)c1ccccc1 230513857 VZCLXZPYCUVMFO-FQEVSTJZSA-N 296.385 5.315 0 3 CKAF CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@H]4[C@H]3CC[C@@]21C 34582167 AOXRBFRFYPMWLR-MUJBESKKSA-N 288.475 5.090 0 1 CKAF C[C@@H]1CC[C@]2(C)C=CCC[C@@H]2[C@]1(C)/C=C(/O)c1ccoc1 253633627 JSZMMZPHZGDEKG-ASYJQJLKSA-N 286.415 5.587 0 1 CKAF CCCCCC[C@H](C)CCC=CCCCCC(=O)O 2356307392 VMMXRVIEOSIIFH-INIZCTEOSA-N 268.441 5.574 0 1 CKAF CCCCC/C=C/C/C=C/C/C=C\C/C=C\C(=O)O 238762775 FNRXVXCSSFNMSP-BJCBFJDFSA-N 262.393 5.046 0 1 CKAF CC(C)CCC[C@H](C)CCC[C@@H](C)N1CCCCC1 36351354 BCRHBIZBPIKPKE-ZWKOTPCHSA-N 267.501 5.494 0 1 CKAF CC/C=C\CCCCCc1cnc2cccc3c2c1CC3 587213091 GKYDAEZVSJDFOJ-ARJAWSKDSA-N 279.427 5.403 0 1 CKAF CC(C)(C)c1cccc2nc(CC3CCCCCC3)[nH]c12 587960143 GSHXIJVRVLKJSD-UHFFFAOYSA-N 284.447 5.373 0 1 CKAF C(=C1CCC1)c1nc2ccc(Sc3ccccc3)cc2[nH]1 587964516 ALVZWUUWBLEUCG-UHFFFAOYSA-N 292.407 5.281 0 1 CKAF CCCCc1ccc(-c2nc(-c3ccccc3)c(C)o2)cc1 72183770 INFTYAQHRGHAMT-UHFFFAOYSA-N 291.394 5.660 0 1 CKAF C/C1=C\CC/C(C)=C/[C@H]2[C@H](CC/C(C)=C/CC1)C2(C)C 100067075 ZJMVJDFTNPZVMB-YFTCODKISA-N 272.476 6.452 0 1 CKAF in-vitro O=C1CCCCCC=C2CC[C@H](Sc3ccccc3)[C@@H]12 254145203 KWXGJKUBWQUIKN-ZWKOTPCHSA-N 286.440 5.017 0 1 CKAF Cc1ccc(-c2nc(-c3ccc(F)cc3)cs2)cc1F 587922684 SBRGCPBRWMJFAM-UHFFFAOYSA-N 287.334 5.064 0 1 CKAF CC(C)CCCCCCCCCCCCCCCCCO 5758015 YXHAAEIHLXHTJP-UHFFFAOYSA-N 298.555 6.876 0 1 CKAF in-vitro CC[C@H](C)c1ccc2[nH]c(-c3ccc(F)cn3)c(C)c2c1 587643463 UQZMQYOMXOGSSQ-NSHDSACASA-N 282.362 5.191 0 1 CKAF CC/C(=C/c1nc2c(C)ccc(C)c2[nH]1)c1ccc(C)cc1 587966654 KELONRONKANHMP-VBKFSLOCSA-N 290.410 5.439 0 1 CKAF CC(C)=CCCc1cnc2c(C)cc(O)c3c2c1CC[C@H]3C 1857648770 MANUURYPOJRHJB-CYBMUJFWSA-N 295.426 5.197 0 1 CKAF CC1=C[C@@H](O)[C@@H](CCCCC(C)C)CCC(C)=CCC1 2356385140 SYFFPTUUSYNSBD-RBUKOAKNSA-N 278.480 5.647 0 1 CKAF CC1=CCC2=CC[C@H](C(C)C)[C@@]2(C)C[C@@H](O)C(C)=CCC1 2356488893 CPCDVXPRDTVABD-AQNXPRMDSA-N 288.475 5.423 0 1 CKAF CCCCC[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCCN1 35090404 PAZWPXLTYQROKI-IRXDYDNUSA-N 279.855 5.146 0 1 CKAF in-vivo Cc1cccc(Nc2ccc(Oc3ccccc3)cc2)c1 1857644378 RGVIFDAZTUWDCQ-UHFFFAOYSA-N 275.351 5.531 0 1 CKAF CC(=CCCc1ccoc1)CCC=C(C)Cc1cc(C)co1 2356636855 YEUWHVRYPPKJOO-UHFFFAOYSA-N 298.426 6.029 0 1 CKAF CC/C=C/[C@H](CC)CCC[C@@]1(CC)C=C(CC)C(=O)O1 14659599 ZOVPLJJDPDLGND-BQCDODHWSA-N 278.436 5.191 0 1 CKAF CCCCCOc1ccc(Oc2ccccc2)cc1 40913385 LFCVQUJWFGBKJK-UHFFFAOYSA-N 256.345 5.048 0 1 CKAF in-vivo OCCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3[C@H]4CC[C@H]4[C@H]3[C@@H]2C1 231931975 ZUEUBOPHBYHSPF-PHUPPTAPSA-N 290.491 5.028 0 1 CKAF C[C@@H]1CC[C@]2(C)C=CCC[C@H]2[C@@]1(C)/C=C\c1ccoc1 253693067 IFZUZCSOFBZZPX-SSXATUNJSA-N 270.416 5.702 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(-c3cc(C)ccn3)c2c1 587643876 KAZIHIJRPKVCLH-ZDUSSCGKSA-N 278.399 5.360 0 1 CKAF C(=C(Cc1ccccc1)c1ccccc1)c1ccccc1 2356305044 MPGSUCSBAFDCBN-UHFFFAOYSA-N 270.375 5.470 0 1 CKAF CCC=CCC=CCCO[C@H]1CC[C@@H](CCCCC)O1 2356646733 NOWSFOHDHMDSDK-QZTJIDSGSA-N 280.452 5.391 0 1 CKAF CC(=CCC[C@H](C)c1ccc(C)cc1)COC(=O)C(C)C 2356664140 KGLMNOPKEMTZSH-KRWDZBQOSA-N 288.431 5.024 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)c3cocc3CC[C@@H]21 3594774 YMOPWLIPDPZTLZ-HNJRGHQBSA-N 286.459 5.726 0 1 CKAF CC1=CC(C)(C)Nc2ccc3c(oc4ccccc43)c21 24611272 ODCOFTJGVUCRGA-UHFFFAOYSA-N 263.340 5.193 0 1 CKAF Cc1cccc(-c2ccccc2)c1-c1nc2ccccc2[nH]1 586878388 GNZPZRYPPINYHP-UHFFFAOYSA-N 284.362 5.205 0 1 CKAF CC1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1 14978549 QRWWNFUBTNWMIM-NQIIRXRSSA-N 289.422 5.515 0 1 CKAF CCCCC/C=C/CCCC/C=C/CCCCC(=O)O 33822135 MPYXXVUQSWUMGN-GYIPPJPDSA-N 280.452 5.885 0 1 CKAF CCC[C@H](c1ccc(Cl)c(Cl)c1)[C@@H]1CCCCN1 35090484 USGRALLMTYXJMV-DOMZBBRYSA-N 286.246 5.019 0 1 CKAF in-vivo CC[C@@H](C)CC[C@@]1(C)[C@H]2CCCC(C)(C)[C@@H]2CC[C@H]1C 87520274 XQXJJLJZFOECNK-YFYQMDMQSA-N 278.524 6.691 0 1 CKAF in-vitro CC(C=CC=C(C)CCC1=C(C)CCCC1(C)C)=CCO 2356343946 XEMSPUZLYVPKPX-UHFFFAOYSA-N 288.475 5.734 0 1 CKAF C/C1=C\CC[C@@H](C)[C@@H]2CC[C@]3(C)C=C/C(=C/C1)[C@@H](C)[C@H]23 238754965 RYROJUILSDVJIL-ULKWFJESSA-N 270.460 5.918 0 1 CKAF CC1=CCC=C(C)CCC=C(C)CC[C@](O)(C(C)C)C=C1 253651289 POAOITUJCBBZJW-FQEVSTJZSA-N 288.475 5.733 0 1 CKAF CCCc1cc(C)c(O)c(-c2cc(C)c(O)c(CCC)c2)c1 1857557269 GZUHABLMSJIUBC-UHFFFAOYSA-N 298.426 5.287 0 1 CKAF CCC[C@@H](C)CCCCCCCCCCCC(=O)O 14592009 MOGBQEZRHQNBST-MRXNPFEDSA-N 270.457 5.798 0 1 CKAF C/C1=C\CC[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1 238739566 YAPXSYXFLHDPCK-ZNHPEVNCSA-N 290.491 5.813 0 1 CKAF Cc1cc(C)c(Nc2c(C)cc(Cl)cc2Cl)c(C)c1 653830166 UGMNCFLALUJTPI-UHFFFAOYSA-N 294.225 5.971 0 1 CKAF CC1=CC[C@@]23C[C@H]1C[C@@H]2CC[C@@H]1C(C)(C)CC(=O)C[C@@]13C 2356381145 BCLFWSYURRBECE-FXRFXEHHSA-N 286.459 5.154 0 1 CKAF CC(C)=CCC[C@H](C)[C@H]1CCC(C)=CCCC=C[C@@H]1O 2356808525 YXFNDXHYJORSFN-OTWHNJEPSA-N 276.464 5.423 0 1 CKAF Cc1cc(Cl)c2c(c1)NCCc1cc(Cl)ccc1O2 26402857 VNJCFPCUCDBNFW-UHFFFAOYSA-N 294.181 5.062 0 1 CKAF CCCCC[C@H](C)CCC[C@H](C)C[C@H](C)CC(C)C 263614695 RLENBLIPUDEJMW-GBESFXJTSA-N 268.529 7.082 0 1 CKAF in-vitro Clc1cccc2[nH]c(-c3ccc(C4CCC4)cc3)nc12 586880499 LMBTZVNYEJLSSH-UHFFFAOYSA-N 282.774 5.151 0 1 CKAF C=C(c1ccc2[nH]ccc2c1)c1cc(C)nc2ccccc12 1857569429 PQAXZBZEZIBOMM-UHFFFAOYSA-N 284.362 5.086 0 1 CKAF Cn1ccc2cc(/C=C\c3ccc4ccccc4c3)ccc21 28117831 QBMGSMWMFSAZOI-SREVYHEPSA-N 283.374 5.502 0 1 CKAF CCCCC/C=C/CCCCC/C=C\CCCC(=O)O 33820293 BTAPSSPXWIGXBH-PGWWRHNCSA-N 280.452 5.885 0 1 CKAF CCC(CC)[C@H](c1ccc(Cl)cc1)[C@@H]1CCCCN1 35090468 ISSWMAXVWUPHQN-DLBZAZTESA-N 279.855 5.002 0 1 CKAF in-vitro CCCCC/C=C/CCCCCCCCOC(C)=O 59725260 HMLSEFMTRSQXGM-BQYQJAHWSA-N 268.441 5.417 0 1 CKAF Cc1ccc(NCc2cc3cccc(C)c3nc2Cl)cc1 66079760 FFCIHZXTBGOBQO-UHFFFAOYSA-N 296.801 5.117 0 1 CKAF CC1=CC[C@]2(C)CC[C@@]3(C)CCC(C(C)C)=C3[C@H]2CC1 238779674 HYUVPCPBEOBIGN-MISYRCLQSA-N 272.476 6.286 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(-c3cccc(OC)n3)c2c1 587644140 NXEHUZDLLAOHGI-LBPRGKRZSA-N 294.398 5.060 0 1 CKAF Fc1cccc(Oc2ccc(Nc3ccccc3)cc2)c1F 1857762350 CROGFWCMHJCJQH-UHFFFAOYSA-N 297.304 5.501 0 1 CKAF CC(C)=CCC[C@H](C)[C@H]1CCC(C)=C2CCC(C)=C[C@H]21 2356713613 NEOTVESYBAOMRN-PWIZWCRZSA-N 272.476 6.452 0 1 CKAF CC[C@H](C)CC[C@H](CCC(C)C)[C@H](C)CCCC(C)C 238736792 LSVDXMJHSYNAGC-ZCNNSNEGSA-N 282.556 7.328 0 1 CKAF Cc1cc(C=O)c(C)c(-c2ccccc2)c1-c1ccccc1 1857544616 MLMLCNJAWDKRPB-UHFFFAOYSA-N 286.374 5.450 0 1 CKAF CCCC=Cc1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1 2356550707 SBYYFNVKZGJIPR-UHFFFAOYSA-N 298.382 5.273 0 1 CKAF C[C@@H]1CC[C@@]23[C@H](C)CC[C@@H](C[C@@H]2[C@@]2(C)CC(=O)[C@H]12)C3(C)C 2356789548 DKOMKFLPFUSHKC-HJWVLEMYSA-N 288.475 5.090 0 1 CKAF CCCCCC(=O)CC/C=C/CCCCCCCC(=O)O 5819939 LDYZTLZOFONHNA-VQHVLOKHSA-N 296.451 5.288 0 1 CKAF endogenous,in-man CC(=O)C[C@@H](C)CCCCCC/C=C/c1ccccc1 48999601 VYSYTNDAVSAEEI-VEMDQMBVSA-N 272.432 5.656 0 1 CKAF CC[C@H](O)CCCCC/C=C\CCCCCCCC(=O)O 64540345 UTLBSLGWELAEAY-IVZVJUQRSA-N 298.467 5.079 0 1 CKAF Cc1ccc(C(C)C)c(C(=O)Nc2ccc(Cl)cc2)c1 84741496 IKKLNZUWXBOJSQ-UHFFFAOYSA-N 287.790 5.024 0 1 CKAF CCCCC/C=C\C/C=C\CCCC/C=C/CC(=O)OC 238781963 YIBMJQICEPWMPO-YPIVHUJKSA-N 292.463 5.749 0 1 CKAF Fc1c(Cl)cc2nc(CC3CCCCCC3)[nH]c2c1F 587960136 GMAGQLQYCREENR-UHFFFAOYSA-N 298.764 5.007 0 1 CKAF CC1=CC[C@H]2CC3=C(C)CC[C@H](O)[C@]3(C)CC[C@H]1C2(C)C 2356528805 IKUYCOQERANFAA-WBQJQJEBSA-N 288.475 5.256 0 1 CKAF CCN(CC)C(=O)/C=C(C)/C=C/C[C@H](C)CCC=C(C)C 29312501 XDEGDAPMLSUJAE-IGXHLXHKSA-N 291.479 5.130 0 1 CKAF CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CO 85599884 KPOGKOXAZMFZNM-HZEYQZKKSA-N 290.491 5.504 0 1 CKAF OCCCCCCCC[C@@H]1CC[C@@H]2[C@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21 102186217 ZUEUBOPHBYHSPF-VVNNMEHBSA-N 290.491 5.028 0 1 CKAF Cc1cc(C)cc(Sc2c[nH]c3ccc(Cl)cc23)c1 28651293 BNAAVMXZKHHBQX-UHFFFAOYSA-N 287.815 5.589 0 1 CKAF CCCC/C=C\C/C=C\CCCCCC/C=C/C(=O)O 238751576 DTQYXDZPCFKIAK-QVXMOSSBSA-N 278.436 5.661 0 1 CKAF CN([C@H]1CCCc2ccccc21)[C@@H]1CCCc2ccccc21 45245031 NVIYTGGIJXHYHM-OYRHEFFESA-N 291.438 5.073 0 1 CKAF CC1=CCCC(C)(C)[C@@H]1/C=C/[C@@](C)(O)c1cc(C)ccc1C 49049920 XGDNJQKZPTUAIN-LLUINOQJSA-N 298.470 5.450 0 1 CKAF c1ccc2c(c1)ccc1nc(CCC3CCCCC3)[nH]c12 82157378 RVXKWFVNVIMBDV-UHFFFAOYSA-N 278.399 5.229 0 1 CKAF Cc1[nH]c2ccc(F)c(Cl)c2c1-c1ccccc1F 587629723 ZGDXFAQQGKPRGE-UHFFFAOYSA-N 277.701 5.075 0 1 CKAF CCc1c(-c2ccc(N)cc2)[nH]c2ccc([C@@H](C)CC)cc12 587642227 JPSZQOPDUSPJFT-ZDUSSCGKSA-N 292.426 5.493 0 1 CKAF C=Cc1cc(C=CC(C)C)c(O)c(CC=C(C)C)c1 2356543644 WUAXUGJNVCNUJI-UHFFFAOYSA-N 256.389 5.213 0 1 CKAF CC1=C2CC[C@H](C)[C@@H]2C[C@]2(C)CC[C@H](C(C)C)[C@H]2C[C@H]1O 2356799710 UTKYTZOMCJFOEM-UEKXCGIHSA-N 290.491 5.192 0 1 CKAF C/C1=C/CC/C(C)=C\C[C@@H](C(C)(C)O)CC/C(C)=C\CC1 13384893 ZJWQYSDAWSDJRA-NNYRVYGCSA-N 290.491 5.957 0 1 CKAF c1ccc(C2(N3CCCCC3)CCCCCCC2)cc1 29216861 NYYQZXFXBPABFN-UHFFFAOYSA-N 271.448 5.112 0 1 CKAF C=C/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O 33820319 NHYXSSAHTBZUIJ-IUQGRGSQSA-N 276.420 5.437 0 1 CKAF C[C@@H]1CC[C@]2(C)C=CCC[C@H]2[C@]1(C)/C=C\c1ccoc1 253693069 IFZUZCSOFBZZPX-WHSIFRHASA-N 270.416 5.702 0 1 CKAF CC(C)=CCCC(C)=CCC(=Cc1ccccc1)C(=O)O 2356777196 PFGWXVXLHNUCMV-UHFFFAOYSA-N 284.399 5.237 0 1 CKAF CCC=CCCCCCC(=O)CCCCCCCC(=O)O 2356803573 XFZVNFGNVLJQAC-UHFFFAOYSA-N 296.451 5.288 0 1 CKAF C1=CCc2c(-c3ccccc3)[nH]c(-c3ccccc3)c2C1 13835365 BYUWZYHJHNOICB-UHFFFAOYSA-N 271.363 5.004 0 1 CKAF CC[C@H](C)CCCCCCC[C@@H](C)CCCCC(=O)O 33820195 RYLGKLLOKWKKRY-DLBZAZTESA-N 284.484 6.044 0 1 CKAF CC1=CC[C@@]2(C)CCC(=C(C)C)[C@@H]2CCC(C)=CCC1 2356597147 VSEDLQDFSQWMRG-PMACEKPBSA-N 272.476 6.596 0 1 CKAF CC1=CC[C@]2(C)CCC(=C(C)C)[C@@H]2CCC(C)=CCC1 2356597149 VSEDLQDFSQWMRG-VQTJNVASSA-N 272.476 6.596 0 1 CKAF CC[C@H](C)CCCC/C=C\CCCCCCCO 14592053 QRFJDYPDABYWFH-WVRJYTFGSA-N 254.458 5.482 0 1 CKAF CC(=O)CC[C@H]1[C@@H](C)CC[C@H]2C(C)(C)CCC[C@]12C 205312058 FARHQFNHHZCLPI-OWIUFQIYSA-N 264.453 5.234 0 1 CKAF CC/C=C\C/C=C/C/C=C\CCCCCCC(=O)OC 219987959 LRGHKKFXSQEYHY-BKMIETEFSA-N 278.436 5.359 0 1 CKAF Cc1cc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c2cc1Cl 587969639 RZCIKEQOTQZEFK-VXGBXAGGSA-N 290.838 5.455 0 1 CKAF CC(C)=CCC=C(C)C=CCC(C)=CCCC(C)=CCO 2356425140 GTABLEMMFSLEDL-UHFFFAOYSA-N 288.475 5.900 0 1 CKAF Cc1cc(O)ccc1-c1cscc1-c1ccc(O)cc1C 84669805 XIYLXJRPQZSXRU-UHFFFAOYSA-N 296.391 5.110 0 1 CKAF C[C@@H](c1ccc(C=O)cc1)[C@@H]1CCCC2(CCCC2)C1 85548004 BKAOJGZGQSAPBV-MAUKXSAKSA-N 270.416 5.353 0 1 CKAF biogenic,in-vitro CCCC/C=C/C/C=C/C/C=C/C=C/CCCC(=O)O 238733012 ZEVMIZQHKILAPM-AUDDJPMTSA-N 276.420 5.437 0 1 CKAF CCCCCC1=C(C)Cc2c1nc1cccc3c1c2CC3 587215711 SMXSEMPXTOLQNH-UHFFFAOYSA-N 277.411 5.243 0 1 CKAF CC(C)=CC=C[C@@](C)(O)[C@@H]1CC=C(C)CCC=C(C)CC1 2356786618 AZYREPBLIFHXMY-VQTJNVASSA-N 288.475 5.733 0 1 CKAF CC(C)=CCC[C@H](C)[C@H]1CCC(C)=CC=CC(C)=C[C@@H]1O 2356799761 UUUUMWXDYGHTFY-ZCNNSNEGSA-N 288.475 5.589 0 1 CKAF CC(C)CCC[C@H](C)CCC[C@H](C)N1CCCCC1 36351356 BCRHBIZBPIKPKE-ROUUACIJSA-N 267.501 5.494 0 1 CKAF C=Cc1cc2c(cc1OC)[C@H]1CC[C@]3(C)CCC[C@H]3[C@@H]1CC2 49110307 UHLTXTNFFWSHOH-NZGUISNBSA-N 296.454 5.584 0 1 CKAF CC(C)c1[nH]c2cc(Cl)c(F)cc2c1-c1cccnc1 587633155 YZWUYDBMXLDUBJ-UHFFFAOYSA-N 288.753 5.146 0 1 CKAF CC(C)(C)c1ccc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c2c1 587968868 GWGMGTMYQXFMHE-ZIAGYGMSSA-N 298.474 5.790 0 1 CKAF CC1=C[C@@H]2[C@H](CCC(C)=C[C@@H](O)CC(C)=CCC1)C2(C)C 2356414373 UWTBBCCCOXADAN-GBESFXJTSA-N 288.475 5.423 0 1 CKAF CC1=CC=C([C@H](C)CO)CCC(C)=CCCC(C)=CCC1 2356791456 IPAQYLVEKUYTDW-LJQANCHMSA-N 288.475 5.734 0 1 CKAF CC/C(=C\c1ccccc1)c1cccc2oc3ccccc3c12 36383032 CACCKWFNKSZFCC-BMRADRMJSA-N 298.385 6.537 0 1 CKAF CCCCC/C=C\C/C=C/CCCCCCC(=O)OCC 238785505 ZRSMBKIADHSVPV-UONSLQGUSA-N 294.479 5.973 0 1 CKAF CC(C)CCCCCCCCCCc1cc(O)cc(=O)o1 263614968 ZQTOEYIVWCCNSY-UHFFFAOYSA-N 294.435 5.055 0 1 CKAF in-vitro [C-]#[N+]c1ccccc1/C=C/c1cccc(C(F)(F)F)c1 473116266 WKIKGRASKSFIMB-MDZDMXLPSA-N 273.257 5.427 0 1 CKAF CC(C)(C)c1nc2cccc3c2c(c1C1CCCCC1)CC3 587213485 JEKPJTYJTDYTMD-UHFFFAOYSA-N 293.454 5.679 0 1 CKAF Cc1ccc(-c2nc(-c3ccc(F)cc3)cs2)cc1C 587923034 MFXYWQVIOZKYKA-UHFFFAOYSA-N 283.371 5.233 0 1 CKAF CCNc1ccccc1-c1cccc2c1[nH]c1ccccc12 1857653196 PNFNCERWEAPHRS-UHFFFAOYSA-N 286.378 5.420 0 1 CKAF C[C@@H]1CC=C[C@](C)([C@@H]2CCC[C@@H](Cc3cccc(O)c3)C2)C1 2356702518 HNAGDJPHWBGALD-FKPGQJDZSA-N 298.470 5.734 0 1 CKAF CC[C@@H](C)CCCC/C=C/CCCCCCC(=O)O 33822057 DIOQBMNVXMZLDE-MQDFFIGUSA-N 268.441 5.574 0 1 CKAF Oc1ccc([C@H](c2ccccc2)c2ccccc2Cl)cc1 39223869 QWIPNXUZCLOEBR-IBGZPJMESA-N 294.781 5.226 0 1 CKAF O=C(O)c1[nH]c2ccccc2c1CCCCC1CCCCC1 118295083 ZEUXTNXHBYCGIB-UHFFFAOYSA-N 299.414 5.159 0 1 CKAF CC(C)(C)c1ccc2[nH]c(-c3cc4c(s3)CCC4)nc2c1 587037708 XHPDGLNRZLWVED-UHFFFAOYSA-N 296.439 5.078 0 1 CKAF O=C(c1coc2ccc(Cl)cc12)C1(c2ccccc2)CC1 587275592 BYRMRVPDWNDWQW-UHFFFAOYSA-N 296.753 5.001 0 1 CKAF O=C(c1coc2ccc(Cl)cc12)C1CCC(F)(F)CC1 587278213 JKZTZRUATLMJHS-UHFFFAOYSA-N 298.716 5.094 0 1 CKAF O=C(c1cccc(-c2ccccc2)c1)c1coc2ccccc12 587280483 HGFXIHUICXGHNT-UHFFFAOYSA-N 298.341 5.331 0 1 CKAF CC1=Nc2ccccc2C1=Cc1c(C)[nH]c2ccccc12 1857623094 QZEAODHCQJHGHR-UHFFFAOYSA-N 272.351 5.123 0 1 CKAF C1=CC2=CN(C1)CCCCCCCCCCCCCC2 2356854393 ROESFGQLQULJGF-UHFFFAOYSA-N 275.480 5.827 0 1 CKAF CC1=CC[C@@H]2[C@H](C(C)C)CC[C@]2(C)C[C@@H]2[C@@H]1CC[C@]2(C)O 2356858212 SXHOTSAXEDIMFP-IOXPTURASA-N 290.491 5.192 0 1 CKAF CC(/C=C/C[C@@H](C)CCCC(C)C)=C\C(=O)NCC(C)C 29252299 AYHNWUDFRYNNDX-KHRFSSSVSA-N 293.495 5.114 0 1 CKAF C[C@@]12CCc3occc3[C@H]1CC[C@]13CC[C@@H](CC[C@@H]12)C3 101179808 CYBIKYVNTBWGPE-ZPFUELKYSA-N 270.416 5.306 0 1 CKAF Cc1ccc(C)n1CC[C@H](c1ccc(F)cc1)c1ccco1 587945236 KUIUZBFWENZAFP-GOSISDBHSA-N 297.373 5.059 0 1 CKAF CCc1ccc2nc(/C=C(\C)CCC=C(C)C)[nH]c2c1 587968533 ROSXWSZRQPMVKR-SDNWHVSQSA-N 268.404 5.275 0 1 CKAF CCCCCC=CCC=CCCCCCC(=O)OC 2356441471 UEDJSCQXZFTMLQ-UHFFFAOYSA-N 266.425 5.193 0 1 CKAF Cc1cccc(NCc2cc3cccc(C)c3nc2Cl)c1 66077535 HOCKXJJLOROBPD-UHFFFAOYSA-N 296.801 5.117 0 1 CKAF C/C=C\C/C=C/CC/C=C/CCCCCCC(=O)O 238730953 UTYIFRLOYFDRJY-SFENPPLXSA-N 264.409 5.270 0 1 CKAF CC(=O)[C@@H]1CC(CCC=C(C)C)=CC[C@H]1c1ccccc1 1857644210 VKTFBYKPTCQDPZ-PMACEKPBSA-N 282.427 5.442 0 1 CKAF Cc1cc2c(cc1Br)[C@@H](C)CCCC(C)(C)O2 15153324 GXSOTJBZLAPRRE-JTQLQIEISA-N 297.236 5.202 0 1 CKAF COc1ccccc1-c1ccc(-c2ccccc2OC)s1 28570994 VXQDFBRKMXPIGY-UHFFFAOYSA-N 296.391 5.099 0 1 CKAF in-vivo C[C@@H](NC1=NCCCCC1)c1ccc(C2CCCCC2)cc1 39369490 RLUSIADQBKYYRL-MRXNPFEDSA-N 298.474 5.357 0 1 CKAF Cc1ccc2cc(-c3cc4c5c(cccc5n3)CC4)oc2c1 587216322 ZXWHSBNIDIRBCI-UHFFFAOYSA-N 285.346 5.055 0 1 CKAF Cc1[nH]c2cccc(F)c2c1-c1cc(Cl)cc(Cl)c1 587633234 WAQMSUPJCVLEHQ-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF CC(C)=CCCC(C)=CCC[C@@](C)(O)[C@H]1CC=C(C)CC1 2356389517 YGPABMQZQTXEOE-VQTJNVASSA-N 290.491 5.957 0 1 CKAF C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 14880577 HSOYJGBJQAKCNA-CAIKYXSQSA-N 274.492 7.152 0 1 CKAF in-vitro CCCCCC[C@@H](C)CCCCC[C@H](C)C(=O)O 33820184 HLHAXDABLHWXIR-CABCVRRESA-N 256.430 5.264 0 1 CKAF CC/C=C1\CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 66262832 XVRQJYAUFXQIJD-XPLKKPPNSA-N 296.454 5.585 0 1 CKAF Cc1ccsc1-c1cncc(-c2sccc2C)c1 146943197 JHXPIHUXSJCHBP-UHFFFAOYSA-N 271.410 5.155 0 1 CKAF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC 195765710 AMGFAFLDDFGVIQ-YTWBPVBXSA-N 284.487 7.094 0 1 CKAF CSc1ccc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c2c1 587967716 RGAWGXRVLIZAJS-VXGBXAGGSA-N 288.460 5.215 0 1 CKAF C/C(=C\c1ccc(C(=O)O)cc1)c1ccc(C(C)(C)C)cc1 34112858 RAKLITIGAXIDEO-BUHFOSPRSA-N 294.394 5.243 0 1 CKAF CC1=CCC[C@H](C)CC(=O)CC(C)=CC=C(C(C)C)CC1 2356507620 YUNYFWSRJFQWRJ-KRWDZBQOSA-N 288.475 6.021 0 1 CKAF CC1=CC[C@@]2(C)CC=C(C(C)(C)O)[C@@H]2CCC(C)=CCC1 2356567060 FSJNSCXEWKRPRT-ICSRJNTNSA-N 288.475 5.567 0 1 CKAF CCN(CC)CCCCC(c1ccccc1)c1ccccc1 26292814 DBPWCCWIXIGDPT-UHFFFAOYSA-N 295.470 5.331 0 1 CKAF CC(C)C[C@H](c1ccc(C(C)C)cc1)[C@H]1CCCCN1 35090528 OYPZJIHQZRPSNC-RTBURBONSA-N 273.464 5.082 0 1 CKAF in-vitro CC[C@H](C)CC[C@@H]1[C@H](C)CC[C@@H]2C(C)(C)CCC[C@@]12C 84722744 LEWJAHURGICVRE-ZIVNCQHPSA-N 278.524 6.691 0 1 CKAF CC/C(C(=O)O)=C(C)\C=C\C[C@@H](C)CCCC(C)C 95884297 CPCMDNSXBMAUJP-NXBYPIGYSA-N 266.425 5.206 0 1 CKAF c1ccc(-c2ccc3oc(NC4CCCCC4)nc3c2)cc1 140510565 GBYZGMLTGFNOPN-UHFFFAOYSA-N 292.382 5.239 0 1 CKAF CC(C)=CCC[C@@]1(C)CC/C(C)=C/CC[C@](C)(O)[C@H]2C[C@@H]21 166190239 XHBYLTWMHLHXTG-AWCYEANKSA-N 290.491 5.647 0 1 CKAF C/C1=C/C=C(\C(C)C)CC/C(C)=C\[C@@H](O)C/C(C)=C\CC1 169364022 KVHBSIOULHEOHZ-FWHJDSNCSA-N 288.475 5.733 0 1 CKAF Cc1cc2cc(-c3cc4c5c(cccc5n3)CC4)oc2cc1C 587215720 LPLBFEPOXOBEKY-UHFFFAOYSA-N 299.373 5.363 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(N3CCCC[C@H]3C)c2c1 587642641 NXWDSMIQGKCZLC-UONOGXRCSA-N 284.447 5.369 0 1 CKAF C[C@@H]1CC2=CCCC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]21 1857551839 MOFOMNPKSTWOBW-VJNPQNOSSA-N 286.459 5.154 0 1 CKAF CCCCCC=CCCCCCCCCCOC(C)=O 2356647390 KZWLDMWCESDWKV-UHFFFAOYSA-N 282.468 5.807 0 1 CKAF C[C@@H]1CC[C@@]23[C@H](C)CC[C@@H](C[C@@H]2[C@]2(C)CC(=O)[C@H]12)C3(C)C 2356789549 DKOMKFLPFUSHKC-JHYOHDLLSA-N 288.475 5.090 0 1 CKAF C1=CN2CCCCCCCCCCCCCC(=C1)C2 2356864475 VVEGWMLFCXTLTK-UHFFFAOYSA-N 261.453 5.437 0 1 CKAF CCCCC/C=C\CC(=O)CCCCCCCCC(=O)O 34893968 IEQLMTRAAYQDSD-FLIBITNWSA-N 296.451 5.288 0 1 CKAF CCCCc1ccc2nc(C)c(C3=CCCCC3)cc2c1 653864164 RQBTUZCCAQOTRR-UHFFFAOYSA-N 279.427 5.843 0 1 CKAF CC1=CCC2=C(C)[C@@](C)(CCC(C)=CCC1)[C@H](C)CC2 2356398235 OFPGTWLGIKEKRX-XLIONFOSSA-N 272.476 6.596 0 1 CKAF CC1=CC[C@@]2(C)CC[C@@]3(C)[C@H](O)C=C(C(C)C)[C@H]3[C@H]2CC1 38439463 PVJCGHFLWMLYSO-SLHNCBLASA-N 288.475 5.112 0 1 CKAF Cc1ccc(-c2cccc(-c3cccc(O)c3)c2)s1 48939577 RHBXCJXQRKGGQZ-UHFFFAOYSA-N 266.365 5.096 0 1 CKAF CC/C=C/C=C\CCCCCCCCCCOC(C)=O 59725347 JDEZPVDDXSKIMP-DEQVHDEQSA-N 280.452 5.583 0 1 CKAF CC/C=C\C=C\C=C\C=C\CCCCCCCC(=O)OC 136262535 JOSZZTLGHRSLOI-JUHLUBGMSA-N 290.447 5.525 0 1 CKAF CSc1ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc2c1 586883153 HGXBQUJGIICANC-UHFFFAOYSA-N 294.423 5.219 0 1 CKAF c1ccc2cc3[nH]c(CC4CCCCCC4)nc3cc2c1 587960292 HKKXHXILZKVIKQ-UHFFFAOYSA-N 278.399 5.229 0 1 CKAF C[C@H](O)CCCCCCC=CCCCCCCCC(=O)O 2356466842 UMIZOHMCQYCZRX-KRWDZBQOSA-N 298.467 5.079 0 1 CKAF C[C@@]12CCc3occc3[C@@H]1CC[C@]13CC[C@@H](CC[C@H]12)C3 101179811 CYBIKYVNTBWGPE-VXKGYBDPSA-N 270.416 5.306 0 1 CKAF Cc1c(-c2ccc(F)cc2F)[nH]c2c(C)cc(Cl)cc12 587624557 LSZOXQXHSQCUKE-UHFFFAOYSA-N 291.728 5.383 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C)c(Cc3ccccc3F)c2c1 587643605 VWJPLUZHXAUWMP-CYBMUJFWSA-N 295.401 5.720 0 1 CKAF CC1=CCCC(C)=C[C@@H]2OCC(C)=C2CCC(C)=CCC1 2356580260 REIZGKBBDMCFBK-FQEVSTJZSA-N 286.459 5.895 0 1 CKAF CC(C)(/C=C\c1ccc(Cl)cc1)/C=C/CCCC(=O)O 137105478 MDCBZIPHGRGTOZ-QHCYUJHFSA-N 292.806 5.191 0 1 CKAF C[C@H]1C[C@H](c2ccccc2)Cc2nc3cccc4c3c(c21)CC4 587215686 RMEZNXRAJYXRKM-YOEHRIQHSA-N 299.417 5.167 0 1 CKAF CCCc1c(-c2cccnc2)[nH]c2ccc([C@H](C)CC)cc12 587643846 JPRYGXMTJHBZNX-CQSZACIVSA-N 292.426 5.696 0 1 CKAF COc1cccc(-c2nc(-c3ccc(C)c(C)c3)cs2)c1 587920901 QKNSEZQOPQPENH-UHFFFAOYSA-N 295.407 5.103 0 1 CKAF CCC=CCCCCC=CCCCCCCCC(=O)O 2356286213 AWGFYZFANDHELM-UHFFFAOYSA-N 280.452 5.885 0 1 CKAF O=C(O)CCSCCCCCCCCCCCC[18F] 103068567 UIDYEXGBCAVMAM-GKTGUEEDSA-N 291.463 5.065 0 1 CKAF CCc1c(-c2cc3c4c(cccc4n2)CC3)oc2ccccc12 587216302 ZLLWCFRWCMWBSD-UHFFFAOYSA-N 299.373 5.309 0 1 CKAF CC(=O)[C@H]1CC[C@H]2/C(=C/C=C3CCCCC3)CCC[C@]12C 26647042 GSJFQHGYENAOBD-CPOYHAGQSA-N 286.459 5.609 0 1 CKAF C/C1=C/C[C@H]2[C@@H](C(C)(C)O)CC[C@]2(C)CC/C(C)=C\CC1 85660397 BBMJPWCIYMYAOH-ZUSAKSJKSA-N 290.491 5.647 0 1 CKAF C/C=C/C/C=C\CCCCCCCCOC(=O)CC 148375093 LVTGIELJZNLASI-AXDYLVROSA-N 266.425 5.193 0 1 CKAF CCC[C@H](C)CCCCCCCCC[C@H](C)CC 148614053 XDFBSNGOKYBOTG-MSOLQXFVSA-N 254.502 6.980 0 1 CKAF CC(C)=CCc1c(C)cc(Oc2cc(C)cc(O)c2)cc1O 2356430398 KIKUBWASRBSJNN-UHFFFAOYSA-N 298.382 5.016 0 1 CKAF Oc1ccc(/C=C/c2ccc(/C=C/c3ccccc3)cc2)cc1 64526459 BDDHTYZSYBKJSA-GYIPPJPDSA-N 298.385 5.733 0 1 CKAF CN(C/C=C/c1cccs1)Cc1cccc2ccccc12 28247207 RQDPMXOVCFQHJO-BJMVGYQFSA-N 293.435 5.047 0 1 CKAF Cc1cc(/C=C/c2ccc(C(C)C)cc2)cc(C)c1O 29550735 KFVHPBWFBKUXSS-AATRIKPKSA-N 266.384 5.303 0 1 CKAF Cc1cc(O)ccc1-c1ccc(-c2ccc(O)cc2C)s1 95586686 YNNUHVCXPCSFPM-UHFFFAOYSA-N 296.391 5.110 0 1 CKAF in-vitro CCCC[C@@H](O)/C=C\CCCCCCCCCCC(=O)O 224879569 VHQSNGBMILZKKF-MLRPBERTSA-N 298.467 5.079 0 1 CKAF CC(C)C1=CC2=CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]2CC1 238744841 HBBTYTJZIKTLAK-HLNWXESRSA-N 288.475 5.112 0 1 CKAF Cc1c(-c2c(F)cccc2Cl)[nH]c2cc(F)ccc12 587634065 QQZJPEMUELTMSP-UHFFFAOYSA-N 277.701 5.075 0 1 CKAF CCCCC/C=C\CCCCCCC/C=C\CC(=O)O 33822134 JSTMUVZUZPLTFI-OYAITDOQSA-N 280.452 5.885 0 1 CKAF CCC[C@]1(C)CSc2ccccc2[C@H](c2ccccc2)N1 45321728 BYOZHXDZPXDENF-RBUKOAKNSA-N 297.467 5.030 0 1 CKAF C/C1=C/CC/C(C)=C/CC2=CC[C@@H](C(C)C)[C@]2(C)C[C@H]1O 169291682 CPCDVXPRDTVABD-IXNLFVIWSA-N 288.475 5.423 0 1 CKAF CC(=O)OCC[C@@H](C)CC/C=C(\C)CCC=C(C)C 230472514 IAKSWXAQVICMSZ-KMPOOHAWSA-N 266.425 5.049 0 1 CKAF Cc1[nH]c2cccc(F)c2c1-c1ccc(C(F)(F)F)cc1 587633723 KRIQWUFPTPLYDR-UHFFFAOYSA-N 293.263 5.301 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2c(C)cnc(Cl)c2[nH]1 587968881 VLKKIMQNZNVOOM-FLIBITNWSA-N 289.810 5.069 0 1 CKAF C=C/C=C/CCCCCCCC/C=C/C1=C[C@@H](C)OC1=O 14593462 CKNMIUIXUQWTEQ-UWWSUYHISA-N 288.431 5.277 0 1 CKAF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C/C(=O)O 58568753 GLPWLKHIIUEHTR-IHKMYNNBSA-N 290.447 5.827 0 1 CKAF CC(C)c1cc2c(cc1O)[C@H]1CCCC(C)(C)[C@@H]1CC2=O 66103109 CCEWUJMXSVJXEO-MLGOLLRUSA-N 286.415 5.012 0 1 CKAF in-vitro C=C/C(C)=C/CC[C@@H](C)CCC[C@@H](C)CCCC(C)C 137335778 HNTNJYMWJHGCBD-YOZASHSNSA-N 278.524 7.168 0 1 CKAF O=C(O)CCCCC/C=C\CCCCCCCCF 169621977 IOVAKPNDTNJMGW-RQOWECAXSA-N 272.404 5.278 0 1 CKAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)OCCCCC[C@@H]12 2356567321 PRJQCOBGFRAHTD-RWQQGDIJSA-N 278.480 5.578 0 1 CKAF CCCCC[C@@H](C)CCCCCCCCCC(=O)O 14591999 AOKNWGQMRWJWFS-MRXNPFEDSA-N 270.457 5.798 0 1 CKAF endogenous,in-man CC(/C=C/C[C@@H](C)CCCC(C)C)=C\C(=O)OCC(C)C 29315469 HJOBXJBLSHMRJU-KHRFSSSVSA-N 294.479 5.541 0 1 CKAF CC(C)(O)C1=CC=CCCCCCCCCCC1 299816443 ZGSAVJYRIRRUMZ-UHFFFAOYSA-N 250.426 5.155 0 1 CKAF CCC(C)(C)c1ccc(-c2nc3cc(F)ccc3[nH]2)cc1 586880138 CUJJWIXKPHCOMD-UHFFFAOYSA-N 282.362 5.057 0 1 CKAF CCCCc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587214124 OYSMLTAKXOFKNN-UHFFFAOYSA-N 287.406 5.343 0 1 CKAF CCCc1c(C(F)(F)F)[nH]c2ccc([C@@H](C)CC)cc12 587642695 URXCPKOROOKABZ-JTQLQIEISA-N 283.337 5.653 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H](C)[C@@H]3[C@H]12 2356461076 UXFQKJRWUYCKIP-CFSBILQPSA-N 272.476 5.997 0 1 CKAF CC(C)[C@@H]1CC[C@]2(C)C[C@@H]3[C@H](C)CC[C@H]3[C@](C)(O)CC=C12 2356791968 JEGYHIKVYHOKQY-FDGFBPQASA-N 290.491 5.192 0 1 CKAF CCCCC/C=C\C/C=C\C/C=C\CCCCCCCO 96095624 RGZQELKPKWCNQW-QNEBEIHSSA-N 292.507 6.348 0 1 CKAF in-vitro CC[C@H](C)c1ccc2[nH]c(C)c(N3CCCCCC3)c2c1 587643839 JOZCKDLZNAJDHD-AWEZNQCLSA-N 284.447 5.370 0 1 CKAF C/C(=C\c1nc2cccc(Cl)c2[nH]1)C1CCCCC1 587967237 IWWTXGVTUZTRBT-ZHACJKMWSA-N 274.795 5.200 0 1 CKAF CCCC[C@@H](C)CCCC(C)=CCC[C@@H](C)C(=O)O 2356567858 BQZPQCYNSGACJA-GDBMZVCRSA-N 268.441 5.430 0 1 CKAF Cc1cc(O)cc(C=Cc2ccc(C(C)(C)C)cc2)c1 2356704636 BJYDKRCJKPEPAQ-UHFFFAOYSA-N 266.384 5.169 0 1 CKAF Cc1cc(Nc2cccnc2)cc(-c2cccc3[nH]ccc23)c1 34602323 GVIUORHGGRBDLH-UHFFFAOYSA-N 299.377 5.282 0 1 CKAF CC/C=C/C=C\C=C/C=C\CCCCCCCC(=O)O 64622621 IJTNSXPMYKJZPR-QCSDTBEYSA-N 276.420 5.437 0 1 CKAF in-vitro CC(C)c1nc2cc(Cl)c(Cl)cc2n1C1CCCC1 82151977 UWRDBDMCPHVMIQ-UHFFFAOYSA-N 297.229 5.582 0 1 CKAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H](O)[C@@]3(C)CC[C@@]12C3 504481491 BLLVZMLLNFFOKV-MPDWGWIWSA-N 290.491 5.170 0 1 CKAF biogenic C/C=C\CCCCCCCCCCCCCCC(=O)O 14616349 DPUHOWDIWWPPIP-IHWYPQMZSA-N 282.468 6.109 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C[C@](C)(CC[C@H]12)C3 238743176 GXMKKDDGINQVBE-CZKCSJLSSA-N 272.476 5.975 0 1 CKAF Cc1c(-c2cccc(F)c2)[nH]c2c(C)cc(Cl)cc12 587624798 RXJCOVPPZKBUGU-UHFFFAOYSA-N 273.738 5.244 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3F)c(C)c2c1 587640390 CRXLJYVNZOBOBD-GFCCVEGCSA-N 281.374 5.796 0 1 CKAF CC1=CCC[C@H](C)[C@@H]2CC[C@]3(C)[C@@H](O)C=C(CC1)[C@H](C)[C@@H]23 2356385307 WQLGUNHDOLXGMJ-ULFLFZEMSA-N 288.475 5.112 0 1 CKAF Clc1cccc(CN2[CH]C=CC(Cc3ccccc3)=C2)c1 2356811246 QZCTXKWUQHXZLA-UHFFFAOYSA-N 294.805 5.000 0 1 CKAF c1ccc(CN2c3ccccc3Oc3ccccc32)cc1 95571586 GQVHHJFINFPLNI-UHFFFAOYSA-N 273.335 5.131 0 1 CKAF Cc1[nH]c2c(C)cc(Cl)cc2c1-c1ccccc1F 587624384 ISNHYQZYHUMXDI-UHFFFAOYSA-N 273.738 5.244 0 1 CKAF CC(C)c1ccccc1NCCC12CC3CC(CC(C3)C1)C2 1772593672 XPHBGFBSCDJDBB-UHFFFAOYSA-N 297.486 5.828 0 1 CKAF Cc1ccc([C@H]2O[C@@H](c3ccc(C)cc3)[C@@H](C)[C@H]2C)cc1 1857749660 PHONPYYEMARCKP-OBMJPTGESA-N 280.411 5.388 0 1 CKAF CCn1ccc2c(Nc3nc(C(C)(C)C)cs3)cccc21 36159658 STHBTOKYEZJTEH-UHFFFAOYSA-N 299.443 5.159 0 1 CKAF Cn1ccc2c(-c3ccccc3F)cc3c(c21)[C@@H]1CC[C@H]3C1 72134127 WLHGXQAUHKGIAN-QWHCGFSZSA-N 291.369 5.349 0 1 CKAF CCCCCC[C@]1(CC)NCCc2c1sc(C)c2C 963025805 PFTVYFFZRLYXHY-KRWDZBQOSA-N 279.493 5.086 0 1 CKAF CC1=CC[C@]2(C)CC=C(C(C)C)[C@@H]2C[C@H](O)C(C)=CCC1 2356793819 KSVDNHWGPZWBOF-SLFFLAALSA-N 288.475 5.423 0 1 CKAF CC[C@H](C)CCCCCCC[C@H](C)CCCCC(=O)O 33820197 RYLGKLLOKWKKRY-IRXDYDNUSA-N 284.484 6.044 0 1 CKAF CC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 100655219 GGYKPYDKXLHNTI-VAMGGRTRSA-N 282.556 7.472 0 1 CKAF C/C=C(/C)c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587099351 FNHVCDCOSYGEGK-QCDXTXTGSA-N 299.373 5.178 0 1 CKAF CCc1c(-c2cccnc2)[nH]c2ccc([C@@H](C)CC)cc12 587644549 ZQPDJABQQAFLAD-ZDUSSCGKSA-N 278.399 5.306 0 1 CKAF Cc1ccc(-c2csc(Cc3ccccc3)n2)cc1C 587921399 XUZIONCNGHZLTE-UHFFFAOYSA-N 279.408 5.018 0 1 CKAF Cc1cccc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c12 587961027 HPYRWAWWZAMKBX-UHFFFAOYSA-N 298.389 5.129 0 1 CKAF CC=C(C)C=CC[C@@H](C)CCC=C(C)CCC=C(C)C 2356396992 CTWXWPULAJHYOJ-HXUWFJFHSA-N 274.492 7.008 0 1 CKAF CCC=Cc1c(C)c2c(c3[nH]ccc13)[C@H](C)C[C@@H]2C 2356702869 YGJOTNUEIJGQSG-NWDGAFQWSA-N 253.389 5.510 0 1 CKAF CC1=CC[C@]2(C)CC[C@H](C(C)C)[C@@H]2C[C@@H](O)C(C)=CCC1 2356787010 BEEOTVVNTUEKJG-IYWMVGAKSA-N 290.491 5.502 0 1 CKAF Cc1[nH]c2cc(Cl)c(F)cc2c1-c1ccc(F)cc1 587630595 MGFWXUSWCDTKPZ-UHFFFAOYSA-N 277.701 5.075 0 1 CKAF C/C(=C/c1nc2ccc(Cl)cc2[nH]1)C1CCCCC1 587967483 KKMYQXPNDQGNOR-LUAWRHEFSA-N 274.795 5.200 0 1 CKAF COc1cc2c(c(C)c1C)O[C@@](C)(CCCC(C)C)CC2 299863489 PDUMRKCRCFRTLJ-IBGZPJMESA-N 290.447 5.222 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(N3CCC[C@H](C)C3)c2c1 587642813 OZHIYAQSJZOJNG-KBPBESRZSA-N 284.447 5.226 0 1 CKAF CC[C@@H](C)CCCCCC=CCCCCC(=O)O 2356348730 CNPSIKXHAXESJA-OAHLLOKOSA-N 254.414 5.184 0 1 CKAF CC(C)=C[C@@H]1C=C(C)[C@@H]2CC[C@H](C)[C@@H]3CC=C(C)[C@H]1[C@H]32 2356630923 KFTGEVGFJUPPJS-ZDICZBBDSA-N 270.460 5.773 0 1 CKAF CCCCC1(C(=O)Nc2ccccc2S)CCCCC1 13813318 RPOWLQXTRJDTQA-UHFFFAOYSA-N 291.460 5.055 0 1 CKAF CC(C)c1cc2c(cc1O)C=C1CCCC(C)(C)[C@@H]1CC2 14515154 IWKNADUGWPLZOR-GOSISDBHSA-N 284.443 5.672 0 1 CKAF CCCCC/C=C\C=C1/O[C@H]1CCCCCCCC(=O)O 34961745 LVVCDOSOKGYQFY-KKJXIILJSA-N 294.435 5.221 0 1 CKAF C=C(Cl)/C(=C\Cl)CCC(Br)=C(C)C 85855734 DQLQSCIFAZPZCB-TWGQIWQCSA-N 284.024 5.331 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3ccc(O)c(F)c3)c(C)c2c1 587639983 BBIAFVDEEJVGEV-NSHDSACASA-N 297.373 5.502 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3ncccc3C)c(C)c2c1 587643373 DUIKSCURNYWFCO-GFCCVEGCSA-N 278.399 5.360 0 1 CKAF N[C@H](CCCCc1ccccc1)c1cccc2ccccc12 4655788 VCRZNKAFOJDHHR-OAQYLSRUSA-N 289.422 5.253 0 3 CKAF Cc1ccc(/C=C2\c3ncc(C)cc3CCC2(C)C)cc1 3827276 ZRNOHCUKPPSMSU-LDADJPATSA-N 277.411 5.211 0 1 CKAF C[C@H]1CC[C@]2(C)C=CCC[C@@H]2[C@@]1(C)/C=C(/O)c1ccoc1 100797703 JSZMMZPHZGDEKG-NXHXDLLISA-N 286.415 5.587 0 1 CKAF Cn1ccc2c(-c3ccc(F)cc3)cc3c(c21)[C@@H]1CC[C@@H]3C1 102908762 QFXAQZWMWLGSSL-ZIAGYGMSSA-N 291.369 5.349 0 1 CKAF CC1=C2CC/C(C)=C/CC/C(C)=C/C[C@H](CC1)C2(C)C 139921652 PPHTWNLAMYYUHE-DEMSDSCJSA-N 272.476 6.596 0 1 CKAF C/C=C/c1ccc(O)c(-c2ccc(OC)c(/C=C/C)c2)c1 238771264 YHPOEIHWYRUVKC-YDFGWWAZSA-N 280.367 5.134 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3Cl)c(C)c2c1 587642500 SODRBXKMIRLYKK-GFCCVEGCSA-N 297.829 6.310 0 1 CKAF CC(C)[C@@H]1CC[C@@H]2[C@@H]3C=C[C@](C)(O)CC[C@@]3(C)CC[C@]12C 2356398912 HXOMGFRYPSEBJF-CFSBILQPSA-N 290.491 5.192 0 1 CKAF CCCCC=COC=CC=CCCCCCCCC(=O)O 2356714947 NQNHRHWFZHFAAH-UHFFFAOYSA-N 294.435 5.592 0 1 CKAF CCCC[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C 13742499 MYPAVDHBHPXWIV-WNRNVDISSA-N 291.866 5.097 0 1 CKAF COc1ccc2c(Cc3ccc(Cl)cc3)cccc2c1 26644709 XJHIGTCMBMHRDL-UHFFFAOYSA-N 282.770 5.093 0 1 CKAF CC1=C(CC[C@H](C)CCO)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1 53293849 XKPWXFGNKDNUCP-ZAAXVRCTSA-N 292.507 5.728 0 1 CKAF CC(C)=CC/C=C(\C)[C@H]1C/C=C(\C)CC/C=C(\C)CC1 238744673 RJFRLXFXOBUPFW-ORPUPBORSA-N 272.476 6.762 0 1 CKAF CC[C@H](C)CCCCC/C=C\CC/C=C/CCCC(=O)O 238766859 RYYKVAYQZKMXOB-MVQBVWBHSA-N 294.479 6.131 0 1 CKAF CCCc1ccc(-c2nc3cccc4c3c(c2C)CC4)cc1 587213157 GRIAOWBRYDTKAA-UHFFFAOYSA-N 287.406 5.261 0 1 CKAF C=CC(C)=CC[C@@H]1[C@H](C)CC[C@H]2C(C)(C)C(=O)CC[C@@]12C 2356330032 OGOIRUGRZGESLI-WWNBULGVSA-N 288.475 5.567 0 1 CKAF O=C(Nc1ccccc1C=Cc1ccccc1)c1ccccc1 2356335742 DXXMITXVJCWSKX-UHFFFAOYSA-N 299.373 5.109 0 1 CKAF CC1=CC[C@@H]2[C@H](C(C)C)CC[C@]2(C)C[C@@H]2[C@@H]1CC[C@@]2(C)O 2356858213 SXHOTSAXEDIMFP-RFVXBFLTSA-N 290.491 5.192 0 1 CKAF COc1cccc(Nc2cc3sc(C)c(C)c3cc2C)c1 43019099 JGQXCENNWCZKFU-UHFFFAOYSA-N 297.423 5.579 0 1 CKAF CC(C)c1c(-c2cccnc2)[nH]c2ccc(F)c(Cl)c12 587632296 IXPYGXKYQJPAPJ-UHFFFAOYSA-N 288.753 5.146 0 1 CKAF CC(=O)[C@H]1CC=C(CCC=C(C)C)C[C@@H]1c1ccccc1 1857630497 JNZWSDHBXKHKLJ-WOJBJXKFSA-N 282.427 5.442 0 1 CKAF C[C@H]1CCC[C@@]2(C)CC[C@H]3CC1=CC[C@@]2(C)CC3(C)C 2356498937 NDXOGXRHKQWLLG-UHMOLFJZSA-N 274.492 6.366 0 1 CKAF CC[C@@H](C)CCCC/C=C/CCCCCCCO 33820537 QRFJDYPDABYWFH-QQOXCAACSA-N 254.458 5.482 0 1 CKAF Cc1c(-c2ccccc2Cl)[nH]c2cc(Cl)c(F)cc12 587628530 NEWCOILEXIFPQO-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF C[C@@H]1C[C@@]23CC[C@H]1C[C@@H]2[C@]1(C)CCCC(C)(C)[C@@H]1CC3 2356347965 UCOPQLQDVYQSTF-KWVJBRQOSA-N 274.492 6.055 0 1 CKAF CCCCC=CCCCCCCCCCCCC(=O)OC 2356540174 OPLQDSJPOHPOSZ-UHFFFAOYSA-N 296.495 6.197 0 1 CKAF CC1=C[C@@H]2[C@H](CC1)C(C)=CC[C@@H]2[C@@H](C)CC=CC(C)C 2356800481 RAIKMLIBLHQCDI-MTFMMBMASA-N 272.476 6.164 0 1 CKAF CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)C(=O)OC 14822874 AJQKJNYTUWSMBZ-HRCADAONSA-N 270.457 5.208 0 1 CKAF CC(C)c1cccc(Nc2nc(-c3ccncc3)cs2)c1 45244888 AIVSWWLAUGQKAU-UHFFFAOYSA-N 295.411 5.072 0 1 CKAF C[C@H](CCc1ccc2sc3ccccc3c2c1)CC(=O)O 169321025 DLFAAEWKWPAVLO-GFCCVEGCSA-N 298.407 5.098 0 1 CKAF Cc1cc(C)c2[nH]c(/C=C/c3cccc4ccccc34)nc2c1 587969751 WCOFQRKRGCWADL-ZHACJKMWSA-N 298.389 5.503 0 1 CKAF C/C1=C\C[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CC/C(C)=C/CC1 15146767 OEBBSSBZPLXOHC-HJHANVIFSA-N 290.491 5.647 0 1 CKAF Cc1ccc([C@@H](CNC2CCCCC2)C2CCCCC2)cc1 27749340 DCJOZFOVCPKGHH-NRFANRHFSA-N 299.502 5.581 0 1 CKAF CC(C)CC/C=C\C/C=C\C/C=C\CCCCC(=O)O 33822063 KGQONBKICZUGHP-LJFLDRDWSA-N 278.436 5.516 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C[C@H](CC[C@H]21)[C@@](C)(O)C3 85615625 FZSRMADKTOBCNT-JFVPRCSHSA-N 290.491 5.170 0 1 CKAF endogenous,in-man C/C=C/C/C=C\CC/C=C\CCCCCCC(=O)O 238785552 UTYIFRLOYFDRJY-QZPVNYDTSA-N 264.409 5.270 0 1 CKAF CCCC/C=C\c1nc2cc(Cl)c(Cl)cc2[nH]1 587965821 POURNCITUHUCRC-WAYWQWQTSA-N 269.175 5.073 0 1 CKAF CCCCCC=CC[C@H](O)CCCCCCCCC(=O)O 2356599390 WVYIZGMCLSGZGG-KRWDZBQOSA-N 298.467 5.079 0 1 CKAF CCC[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H]1CCCCN1 35090482 USGRALLMTYXJMV-WFASDCNBSA-N 286.246 5.019 0 1 CKAF in-vivo CCC/C=C/[C@@H](O)CCCCCCCCCCCC(=O)O 169622065 GRHSBDWMCPHRGO-GWKQRERASA-N 298.467 5.079 0 1 CKAF C/C(=C/CC[C@H](C)c1ccc(C)cc1)COC(=O)C(C)C 231406990 KGLMNOPKEMTZSH-UGIZUQJLSA-N 288.431 5.024 0 1 CKAF CCCc1ccc(-c2cc3c4c(cccc4n2)CC3)s1 587358671 DWAFLJNCZYVDRE-UHFFFAOYSA-N 279.408 5.014 0 1 CKAF CC(C)CC[C@H](C)c1ccc2cc(C(=O)O)ccc2c1 1857586067 AXDZULJTTMUVHU-ZDUSSCGKSA-N 270.372 5.078 0 1 CKAF C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@@]23Oc2ccccc2C[C@]13C 2356669159 OZSAHRXVIHCZIQ-ZQYQINFJSA-N 298.470 5.623 0 1 CKAF CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO)C(C)(C)CC=C1 38341164 XWCYDHJOKKGVHC-IOUUIBBYSA-N 284.443 5.286 0 1 CKAF CC1(C)CCCN(CCC[C@@H]2CCCc3sccc32)C1 39155754 KQSXQUZXGHYYNK-HNNXBMFYSA-N 291.504 5.070 0 1 CKAF CC(C)=Cc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587100076 ZMVZXQGPLLOKFZ-UHFFFAOYSA-N 299.373 5.178 0 1 CKAF CCCCC=CCCCC=CCCCCCOC(C)=O 2356738754 YABSIULMMGXUKC-UHFFFAOYSA-N 280.452 5.583 0 1 CKAF Cc1[nH]c2ccccc2c1/C=C/c1c(C)[nH]c2ccccc12 1618978 MGQNZDPKLYABSX-VAWYXSNFSA-N 286.378 5.436 0 1 CKAF C/C=C/c1ccc2oc(-c3ccc(OC)cc3)c(C)c2c1 34535579 WGNUABUESDBLCY-SNAWJCMRSA-N 278.351 5.450 0 1 CKAF CCCCC/C=C\C/C=C\C=C/C=C/[C@H](O)CCCCC 169358954 WBWQDCDHKBAYAF-XSMIMSGTSA-N 290.491 6.123 0 1 CKAF CCCCCCC(=O)CCCCCCCCC(C)=O 196168671 WUKWFETWYHYSAG-UHFFFAOYSA-N 268.441 5.236 0 1 CKAF Cc1cc2nc(-c3ccc(C4CCC4)cc3)[nH]c2cc1C 586881993 ZWAQFYMWWVETAO-UHFFFAOYSA-N 276.383 5.114 0 1 CKAF CC/C(=C/c1nc2ccc(F)c(C)c2[nH]1)c1ccc(C)cc1 587968971 XIOCODOVPIMHNN-KAMYIIQDSA-N 294.373 5.269 0 1 CKAF c1ccc(Nc2ccnc3cc(-c4ccccc4)ccc23)cc1 1772613196 JWFFAIBHWLBVTC-UHFFFAOYSA-N 296.373 5.645 0 1 CKAF CCCCC/C=C\CC/C=C/C=C/CCCOC(C)=O 15274058 GCCUWZBYWXQZDX-ZZKSJZGLSA-N 278.436 5.359 0 1 CKAF CCOC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)(C)C 29244481 OSPYLWZKCDWWOM-VQTLTRSMSA-N 280.452 5.295 0 1 CKAF CC(C)C[C@@H](c1ccc(C(C)C)cc1)[C@@H]1CCCCN1 35090522 OYPZJIHQZRPSNC-OALUTQOASA-N 273.464 5.082 0 1 CKAF in-vitro CC(C)c1cc2c(cc1O)[C@H]1CCCC(C)(C)[C@@H]1CC2 137914675 YXTHZYKNGMQNFU-RHSMWYFYSA-N 272.432 5.372 0 1 CKAF C/C1=C\CC/C(C)=C/[C@H]2[C@@H](CC/C(C)=C/CC1)C2(C)C 100067080 ZJMVJDFTNPZVMB-CDXOWWSVSA-N 272.476 6.452 0 1 CKAF in-vitro CCC(=C(C)c1ccc(OC)cc1)c1ccc(OC)cc1 2356330118 GLMZVDLRKUSZRC-UHFFFAOYSA-N 282.383 5.045 0 1 CKAF CCCCC[C@@H]1CCC=CCCCCCCCC(=O)O1 2356691576 OUSMULGWGKEVHU-QGZVFWFLSA-N 280.452 5.559 0 1 CKAF CC1=CCCC(C)(C)[C@H]1CC/C(C)=C/CC/C(C)=C/CO 13430023 WJFFOVVCZPLQQN-PELJGYTFSA-N 290.491 5.814 0 1 CKAF CC[C@@H](C1CCCCC1)[C@H](CC)C1CCCCC1 44146222 LCZIMEXYSBCMAZ-HDICACEKSA-N 250.470 6.199 0 1 CKAF CC[C@H]1C=Cc2ccccc2[C@@H]1CCNCc1ccccc1 13801932 KALAYTDAUFXMQW-GHTZIAJQSA-N 291.438 5.003 0 1 CKAF CC(/C=C/C[C@H](C)CCCC(C)C)=C\C(=O)OCC(C)C 29315464 HJOBXJBLSHMRJU-XHRNUIPGSA-N 294.479 5.541 0 1 CKAF CCCCC/C=C\CC/C=C\C=C\CCCOC(C)=O 59725323 GCCUWZBYWXQZDX-WZFKEEQNSA-N 278.436 5.359 0 1 CKAF CCC[C@@H](C)CCCCCCCCCCCCC(=O)O 148780963 FSFWPQJOSZVBMA-QGZVFWFLSA-N 284.484 6.188 0 1 CKAF C/C=C/CC/C=C/C/C=C\CCCCCCCC(=O)O 201839885 KQQKGWQCNNTQJW-ZDIOYTJDSA-N 278.436 5.661 0 1 CKAF CCC/C=C\c1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1 208861858 SBYYFNVKZGJIPR-SREVYHEPSA-N 298.382 5.273 0 1 CKAF CC[C@H](C)CC/C=C\C/C=C\CC/C=C\CCCC(=O)O 238787579 CBDCJUVYPOLINT-PMTVHFSNSA-N 292.463 5.907 0 1 CKAF CC(=O)[C@H]1CC=C(CC/C=C(\C)CCC=C(C)C)CC1 101685768 LBLZFHTWUDYPHN-HVRVZBDQSA-N 274.448 5.775 0 1 CKAF C/C=C\C/C=C/CC/C=C\CCCCCCCC(=O)O 238779272 URICKULZPCAYSQ-QWAINWHGSA-N 278.436 5.661 0 1 CKAF Cc1cc(/C=C/c2cccc3ccccc23)cc(C)c1O 29551675 VPEHAYYOTWXAAQ-ZHACJKMWSA-N 274.363 5.333 0 1 CKAF Cc1ccc2nc(-c3cccc(-c4ccsc4)c3)[nH]c2c1 587027213 RBCOMVALGWLWHC-UHFFFAOYSA-N 290.391 5.267 0 1 CKAF C/C(=C/c1nc2ccc3c(c2[nH]1)CCCC3)C1CCCCC1 587967569 LEYUPLKPKZLQHP-YPKPFQOOSA-N 294.442 5.425 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2cc(Cl)c(F)cc2[nH]1 587969239 XBIUYORLSMQVIX-XFFZJAGNSA-N 292.785 5.505 0 1 CKAF CC(=CCO)CC[C@H](C)CCC[C@@H](C)CCCC(C)C 2356695762 VNYGDSNUPVEJKI-ZWKOTPCHSA-N 282.512 5.974 0 1 CKAF CCCCC/C=C\C/C=C\C=C\C=C\[C@H]1C[C@H]1CC(=O)O 27867538 OQLXXDKUBBEITE-ZJVOYSGBSA-N 288.431 5.292 0 1 CKAF CCC[C@@]1(C)CSc2ccccc2[C@@H](c2ccccc2)N1 45321736 BYOZHXDZPXDENF-MOPGFXCFSA-N 297.467 5.030 0 1 CKAF C/C(=C\c1nc2cc(Cl)cc(F)c2[nH]1)C1CCCCC1 587967128 HNHLADIFOKZZOU-JXMROGBWSA-N 292.785 5.339 0 1 CKAF CC(C)CCCCCC/C=C/CCCCC(=O)O 14592788 PLEXOMFVUZNSTQ-GQCTYLIASA-N 254.414 5.184 0 1 CKAF endogenous,in-man Cc1sc(-c2ccccc2)c(C(=O)c2ccccc2)c1C 1772623544 FWOZIIVJNDQMHV-UHFFFAOYSA-N 292.403 5.263 0 1 CKAF COc1cc(C)cc(OC)c1CC=C(C)CCC=C(C)C 2356348872 IZXKCEUPZYAGKC-UHFFFAOYSA-N 288.431 5.247 0 1 CKAF CCC=CC=COC=CC=CCC=CCCCCC(=O)O 2356835175 KPGAXGJGWCTNJT-UHFFFAOYSA-N 290.403 5.144 0 1 CKAF CCCCC1CCC(c2nc(Cc3ccccc3)no2)CC1 3012094 PWUBXTOSZNBKGR-UHFFFAOYSA-N 298.430 5.124 0 1 CKAF CC(C)c1cc(C(C)(C)C)cc(-c2ccccc2)c1CO 73315032 ZMXWCYHNACLITP-UHFFFAOYSA-N 282.427 5.267 0 1 CKAF c1ccc2[nH]c(Sc3cccc4ccccc34)cc2c1 38681218 KNSHHOWMNQNHBW-UHFFFAOYSA-N 275.376 5.472 0 1 CKAF Clc1ccc([C@@H]2Cc3[nH]c4ccccc4c3S2)cc1 42923110 ARJJTXGHDWMNGJ-HNNXBMFYSA-N 285.799 5.211 0 1 CKAF C[C@@H](CC(=O)c1coc2ccc(Cl)cc12)CC(C)(C)C 587276757 UZLLVCADIQLSRH-NSHDSACASA-N 292.806 5.731 0 1 CKAF Fc1ccc2c(-c3ccccc3)c(-c3ccccn3)[nH]c2c1 587636947 QMGIECHTVRMRSE-UHFFFAOYSA-N 288.325 5.036 0 1 CKAF CCCC[C@@H](C)CCCCCCCCCCC(=O)OC 2356656354 SPDIISQIOMIDBS-QGZVFWFLSA-N 284.484 5.887 0 1 CKAF CC1=CP(=O)(c2ccccc2)C=C(C)C1=C(Cl)Cl 1617625 MMAPZERYAGALJF-UHFFFAOYSA-N 299.137 5.185 0 1 CKAF CCN(CC)C1(c2cc3ccccc3s2)CCCCC1 13732150 WKRWVJXELQORRD-UHFFFAOYSA-N 287.472 5.403 0 1 CKAF CCCCC/C=C\C/C=C/CCCCCC(=O)O 32786121 WPJGPAAPSBVXNU-IXWMQOLASA-N 252.398 5.104 0 1 CKAF Fc1cccc2[nH]c(-c3ccccn3)c(-c3ccccc3)c12 587637273 ZKQMRYCEXWCRGL-UHFFFAOYSA-N 288.325 5.036 0 1 CKAF Cc1ccc(-c2cc(=S)c3ccccc3o2)cc1 45320613 PUUXSOGZGHKVIT-UHFFFAOYSA-N 252.338 5.138 0 1 CKAF in-vivo C/C(=C\CO)CC/C=C(\C)Cc1ccc2ccccc2c1 473089054 KCSRSKCDPUXSLM-ALUFRLKHSA-N 280.411 5.047 0 1 CKAF Fc1cccc(Nc2ccc(Oc3ccccc3)cc2)c1 1857763517 GFIAKOWXJYGOCR-UHFFFAOYSA-N 279.314 5.362 0 1 CKAF Clc1ccc2nc(-c3c[nH]c4ccccc34)ccc2c1 7538 DPFYNOYKYLRYDI-UHFFFAOYSA-N 278.742 5.037 0 1 CKAF CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@@H]21)C3 59143929 XRTFKEQRSMHTMN-DGWIIEBVSA-N 286.459 5.154 0 1 CKAF CC(C)c1cc2c(cc1O)C1=CCCC(C)(C)[C@@H]1CC2 14614491 OXKJXQWUKRTLGT-QGZVFWFLSA-N 270.416 5.281 0 1 CKAF CCc1c(C)c2c(c(C)c1-c1ccc[nH]1)[C@@H](C)C=C2C 14822157 RBHUZTGTNSEHMS-LBPRGKRZSA-N 265.400 5.381 0 1 CKAF CC1(C)[C@@H]2CC[C@]1(C)CN(CCCC1CCCCC1)C2 101195098 IGNSVZGISIRXJL-IEBWSBKVSA-N 277.496 5.105 0 1 CKAF C/C1=C/C=C(/C(C)C)[C@@H](O)C/C(C)=C/CC/C(C)=C/CC1 102918460 YADVRLOQIWILGX-RGOLEZRPSA-N 288.475 5.733 0 1 CKAF Oc1ccccc1CCNc1ccc(C2CCCCC2)cc1 473082221 GLOMJQWXSAPWHJ-UHFFFAOYSA-N 295.426 5.095 0 1 CKAF CC[C@@H](C)c1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587214381 TXYIISAIRACXHI-CQSZACIVSA-N 287.406 5.514 0 1 CKAF CCCC[C@H](C)CCCC(C)=CCC[C@H](C)C(=O)O 2356567861 BQZPQCYNSGACJA-HOCLYGCPSA-N 268.441 5.430 0 1 CKAF C=CC=CCCCCCCCCC=CC1=C[C@@H](C)OC1=O 2356621478 CKNMIUIXUQWTEQ-QGZVFWFLSA-N 288.431 5.277 0 1 CKAF CC(C)=CCCC(C)=CCCC(C)=CCc1occc1C 2356668458 QKNDGSUIPYIJGH-UHFFFAOYSA-N 286.459 6.550 0 1 CKAF c1ccc(Oc2ccccc2Oc2ccccc2)cc1 13376045 FIPTYOFKSOWKTF-UHFFFAOYSA-N 262.308 5.271 0 1 CKAF in-vitro CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC[P@@H](=O)O 13649971 NRYPUIWFFLFKJV-QKXOVSGLSA-N 298.407 5.653 0 1 CKAF CC(C)CCCCCCCC/C=C\CCC(=O)O 14592785 CJTYPEFCSFAJMF-NTMALXAHSA-N 254.414 5.184 0 1 CKAF CC1=CCC[C@]2(C)C(=CC[C@H]2C(C)C)CC=C(C)[C@H](O)C1 2356800519 RBQADAVORWEUJQ-XUVXKRRUSA-N 288.475 5.423 0 1 CKAF CCCCC/C=C\C=C/CCCCCCC(=O)O 33822118 RKRWQJWKOXDDSE-JPDBVBESSA-N 252.398 5.104 0 1 CKAF CCc1ccc2nc(CSc3ccc(C)cc3C)[nH]c2c1 586964490 FXUYUDOELOUGTA-UHFFFAOYSA-N 296.439 5.034 0 1 CKAF Cc1ccc(-c2cc3c4c(cccc4n2)CC3)c2ccccc12 587212981 FGQUEUBRBNHOPG-UHFFFAOYSA-N 295.385 5.462 0 1 CKAF Cc1[nH]c2ccc(F)c(Cl)c2c1-c1ccc(Cl)cc1 587627887 FBKSSRWJAATWSL-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF CSCCCS/C1=C/CCCCCCCCCC1 5955427 LBZHNGTYOBITGJ-FOWTUZBSSA-N 286.550 6.271 0 1 CKAF CCCC/C=C/C=C\C=C\CCCCCCCC(=O)O 14616295 CUXYLFPMQMFGPL-MRZTUZPCSA-N 278.436 5.661 0 1 CKAF endogenous,in-man Cc1ccccc1C=C1c2ccccc2C(=O)c2ccccc21 27709889 OBVOIQPNKQEYGQ-UHFFFAOYSA-N 296.369 5.128 0 1 CKAF CNCCC[C@H](c1cccs1)c1cccc2ccccc12 40864795 JPEHRAJRTLFJDP-SFHVURJKSA-N 295.451 5.033 0 1 CKAF in-vitro CC1(C)C=Cc2c(ccc3oc(-c4ccccc4)cc23)O1 40972481 YAQLRYNIETVJGQ-UHFFFAOYSA-N 276.335 5.284 0 1 CKAF C/C1=C\C[C@H]2CC[C@@](C)(O)[C@H](CC/C(C)=C/CC1)C2(C)C 59041016 CQWSCMMFUZYKBO-CXFBFUJHSA-N 290.491 5.647 0 1 CKAF Fc1cccc2[nH]c(C(F)(F)Cl)c(-c3ccccc3)c12 587634037 UBZZPTXQSGTVRH-UHFFFAOYSA-N 295.691 5.262 0 1 CKAF C=CCCCCCCCCCCCCCCCCC(=O)O 4789662 YJHFLTBFZQXNPT-UHFFFAOYSA-N 296.495 6.499 0 1 CKAF biogenic CC/C=C/CCCCCCCC/C=C/C1=C[C@@H](C)OC1=O 14593459 HJMNNNZDNOMMTG-UWWSUYHISA-N 290.447 5.501 0 1 CKAF CC(C)c1cc(/C=C/c2cccnc2)cc(C(C)C)c1O 25985469 HROSMMTTXLTWAH-BQYQJAHWSA-N 281.399 5.204 0 1 CKAF CC(C)=CCC/C(C)=C/CC/C(C)=C/C/C=C/C(=O)O 45358941 ZJRFQMPVXYRRLE-FMIBOSOXSA-N 276.420 5.437 0 1 CKAF CC(C)CCC[C@H](C)CCC[C@@H](C)CCCc1ccoc1 5758930 CHZUUUHGNBICAM-RBUKOAKNSA-N 292.507 6.871 0 1 CKAF biogenic Cc1ccccc1-c1cc2c(c3c1ccn3C)[C@@H]1CC[C@H]2O1 72105131 YRNZWFASQIWELG-MSOLQXFVSA-N 289.378 5.060 0 1 CKAF Nc1sc2ccccc2c1Nc1ccc(F)c(Cl)c1 223028375 HTZIALASKVSNTG-UHFFFAOYSA-N 292.766 5.020 0 1 CKAF O=C(CCC1CCCCC1)c1coc2ccc(Cl)cc12 587275503 BBGOUMBICDMVTD-UHFFFAOYSA-N 290.790 5.629 0 1 CKAF Cc1c(-c2c(Cl)cccc2Cl)[nH]c2cccc(F)c12 587632686 HKPIKBWKTPETGF-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF CC(C)c1ccc2c(c1O)CC[C@@H]1C(C)(C)CCC[C@]21C 13302953 HOJWCCXHGGCJQV-YLJYHZDGSA-N 286.459 5.546 0 1 CKAF CC(C)=CC/C=C(C)/C=C/C/C(C)=C/CC/C(C)=C/CO 14654445 GTABLEMMFSLEDL-SZPPTGSDSA-N 288.475 5.900 0 1 CKAF CC(C)=CCC[C@H](C)[C@H]1CC[C@H](C)c2ccc(C)cc21 42834155 JWQVCYABIGUFIY-JENIJYKNSA-N 270.460 6.358 0 1 CKAF CC[C@]1(C)CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@@]23C)C1 263636609 GZHFBZCDMVGRTI-GNVJSZRZSA-N 276.508 6.445 0 1 CKAF CCC[C@@H](Cc1ccccc1)NCCCCc1ccccc1 13736004 AVIBCQXVOIITEB-NRFANRHFSA-N 295.470 5.010 0 1 CKAF C[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 13756283 SPQYFKZBWJXPTC-UNGCGJEISA-N 286.459 5.154 0 1 CKAF CCCCCc1cc(C)c2cccc(CCCCC)c2n1 26001363 IQLQTGINFLFBFY-UHFFFAOYSA-N 283.459 6.009 0 1 CKAF CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)C(=O)O 5758652 PAHGJZDQXIOYTH-KZNAEPCWSA-N 298.511 6.146 0 1 CKAF endogenous,in-man c1ccc2nc(C3CCCCC3)c(C3CCCCC3)nc2c1 71789419 YUGPFDKRZOKVJH-UHFFFAOYSA-N 294.442 5.725 0 1 CKAF CC(C)(O)[C@H]1CCC2=C(CC[C@H]3C(C)(C)CCC[C@@]23C)C1 238753827 OJUDVMSXRJECBQ-KNBMTAEXSA-N 290.491 5.480 0 1 CKAF COc1cc(C)c(C/C=C(\C)CCC=C(C)C)c(OC)c1 1911581888 MGVICBUFGBBWCU-XNTDXEJSSA-N 288.431 5.247 0 1 CKAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC=C2F 13650629 HSWWSHHMOXEXMT-WZNAKSSCSA-N 290.422 5.062 0 1 CKAF CC[C@@H](C)CCCC/C=C/CCCCCCC(=O)OC 33953312 KXKSZSXMFYJWFU-QQOXCAACSA-N 282.468 5.663 0 1 CKAF CCCC[C@@H](N=O)c1ccc(-n2cnc3ccccc32)s1 169701622 QKODGOVAUSREAC-CYBMUJFWSA-N 299.399 5.085 0 1 CKAF Cc1ccccc1Nc1ccc(Oc2ccccc2)cc1 605621804 PGVPVCSFKTYHGT-UHFFFAOYSA-N 275.351 5.531 0 1 CKAF CC(C)c1ccccc1NCC12CC3CC(CC(C3)C1)C2 1772635600 HMCBDBITTFUOFL-UHFFFAOYSA-N 283.459 5.438 0 1 CKAF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)O 14822747 HTUZNQGPJMIELO-OKZBNKHCSA-N 270.501 5.806 0 1 CKAF C/C(=C\CO)CCCCCCC[C@@H](C)CCCC(C)C 95486311 XROVRLWAYRSZRN-AQRXXJNJSA-N 282.512 6.118 0 1 CKAF biogenic,in-vitro FC1CCC([C@@H](C[C@H]2CCCCN2)C2CCCCC2)CC1 1772611913 BOSPREAOFPRHFA-GMNCBBECSA-N 295.486 5.243 0 1 CKAF Clc1ccc([C@H]2Nc3ccccc3[C@H]3C=CC[C@H]32)cc1 19889433 PKTHILWDBNXPFM-QGPMSJSTSA-N 281.786 5.167 0 1 CKAF CC(C)=CCC[C@@H](C)[C@@H]1CC[C@@H](C)c2ccc(C)cc21 166795934 JWQVCYABIGUFIY-LMMKCTJWSA-N 270.460 6.358 0 1 CKAF COc1cc(C)c(OC)c(CC=C(C)CCC=C(C)C)c1 2356575533 QSRPGCXTLXTCGR-UHFFFAOYSA-N 288.431 5.247 0 1 CKAF C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(C)CCC[C@H]34)[C@@]1(C)CC[C@H](O)C2 2356636838 XQLKZBNXYQOCOG-NIPLRTIXSA-N 290.491 5.170 0 1 CKAF CC1=C2C[C@H]3CC[C@@H](C4CCCC4)[C@@]2(CC1)C3(C)C 2356717732 DOXJOPGZLLLACH-JTDSTZFVSA-N 258.449 5.729 0 1 CKAF CCCC[C@H](C)CCCCCCCCCCC(=O)OC 238761683 SPDIISQIOMIDBS-KRWDZBQOSA-N 284.484 5.887 0 1 CKAF CCCCCC=CCCCCCCCCC(=O)O 2356581723 HZJHNXIAYMADBX-UHFFFAOYSA-N 254.414 5.328 0 1 CKAF CCCCC[C@H](C)CCCCCCCCCC(=O)O 14592000 AOKNWGQMRWJWFS-INIZCTEOSA-N 270.457 5.798 0 1 CKAF endogenous,in-man CC[C@H](c1ccc(C)c(O)c1)[C@@H](CC)c1ccc(C)c(O)c1 27656690 YXZXJVNNNQNQPL-HDICACEKSA-N 298.426 5.402 0 1 CKAF CC[C@@H](C)[C@@H]1CCCCCCCCCCCC(=O)O1 169622442 LCSBQXXSNDOFFD-CVEARBPZSA-N 268.441 5.249 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C)c(N3CCCC[C@@H]3C)c2c1 587642639 NXWDSMIQGKCZLC-KGLIPLIRSA-N 284.447 5.369 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(-c3cccc(Cl)c3)c2c1 587643034 YJGBUTBEBSMNQO-LBPRGKRZSA-N 297.829 6.310 0 1 CKAF C=CC(C)=CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 2356417634 HNTNJYMWJHGCBD-VQTJNVASSA-N 278.524 7.168 0 1 CKAF CCCCCC=CCCC(=O)CCCCCCCC(=O)O 2356482930 BKJBXNYJVJPQLE-UHFFFAOYSA-N 296.451 5.288 0 1 CKAF CC(C)=CCC[C@]1(C)CC=C2C[C@@](C)(CC[C@@H]2O)[C@H]2C[C@H]21 2356798382 PFYLUYIXVNUAAL-LCWAXJCOSA-N 288.475 5.256 0 1 CKAF O=C1CCCCCCCCCCCCCCCCCO1 14494642 PGRBVLPTXLOMNB-UHFFFAOYSA-N 282.468 5.785 0 1 CKAF C=C/C(C)=C\C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 38295613 ZAZVCYBIABTSJR-OQAWGRECSA-N 290.491 5.502 0 1 CKAF CC[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)c1ccc(O)cc1C[C@H]3C 58569513 MSUHBPSQCKGFIX-ZEKVTFMFSA-N 298.470 5.521 0 1 CKAF CC(C)c1[nH]c2cc(F)ccc2c1-c1ccc(F)cc1 587634826 SPUVHDQSCHPUBA-UHFFFAOYSA-N 271.310 5.237 0 1 CKAF CC[C@@H](C)CCCCC=CCCCCCCC(=O)O 2356306107 DIOQBMNVXMZLDE-MRXNPFEDSA-N 268.441 5.574 0 1 CKAF CC(=CCO)CCC=C(C)CC[C@H]1[C@@H](C)CCCC1(C)C 2356313196 USFABSWTVCTDPZ-OALUTQOASA-N 292.507 5.894 0 1 CKAF CC1=CC=C([C@H](C)CC/C=C(/C)COC(=O)C(C)C)CC1 231163975 JAABKYCBTCTCDQ-BOVGMKJQSA-N 290.447 5.215 0 1 CKAF CC[C@H](C)CC[C@]1(C)C2=CCC[C@@H](C)[C@]2(C)[C@H](O)C[C@H]1C 238784663 DQZAHRZEFPFGIR-JADWYGHVSA-N 292.507 5.582 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3c(F)cccc3F)c(C)c2c1 587641479 JGLOEUQQEIVYGZ-NSHDSACASA-N 299.364 5.935 0 1 CKAF CC1=CC[C@@H]2C(C)(C)CC[C@]2(C)C=C2[C@@H](C)CC[C@@H]2C1 2356388561 JZGOFJIAHJJJDK-IXIUHKBRSA-N 272.476 6.142 0 1 CKAF CC(C)CCCCC/C=C/C/C=C/CCCCC(=O)O 14591911 YUHICVAXAPACQN-QFXXITGJSA-N 280.452 5.740 0 1 CKAF Cc1ccc(/C=C\c2[nH]ccc3c4ccccc4nc2-3)cc1 101683421 NNGGJVYFXXNRTE-KHPPLWFESA-N 284.362 5.147 0 1 CKAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)[C@H](O)[C@@]3(C)CC[C@@]12C3 504481494 BLLVZMLLNFFOKV-ZDVJGZLISA-N 290.491 5.170 0 1 CKAF biogenic Cc1c(-c2c(F)cccc2Cl)[nH]c2cccc(F)c12 587633407 AWHNGGFFDQSMAX-UHFFFAOYSA-N 277.701 5.075 0 1 CKAF CCCCCC=CCC=CCCCCCCC(=O)OC 2356424679 SBACPAUMKIVWMJ-UHFFFAOYSA-N 280.452 5.583 0 1 CKAF CC(=O)Nc1ccc(/C=C/c2ccc(C(C)(C)C)cc2)cc1 25993594 AEGDVZQIHYCWLO-AATRIKPKSA-N 293.410 5.113 0 1 CKAF Cc1[nH]c2cccc(F)c2c1-c1ccc(Cl)cc1Cl 587632466 CRLSOYUJSUFVHV-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF CCC1(CC)CCC[C@]2(C)c3ccc(C)cc3C(=O)C[C@@H]12 2356740724 FSTCEMBSEIVJTN-RTBURBONSA-N 284.443 5.446 0 1 CKAF CC=C(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 2356557043 XZJQZWIDAHFTHV-PMACEKPBSA-N 280.540 7.392 0 1 CKAF CC(C)[C@H](C)c1cccc2c1NC=S2[C@H](C)C(C)C 299845033 DPWCMDPWRVBWAY-PFCANICASA-N 277.477 5.304 0 1 CKAF CC(=CCO)CCCCCCC[C@H](C)CCCC(C)C 2356421061 XROVRLWAYRSZRN-SFHVURJKSA-N 282.512 6.118 0 1 CKAF C[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 13756277 SPQYFKZBWJXPTC-KYOGTECMSA-N 286.459 5.154 0 1 CKAF O=C(Cc1cccc2ccccc12)c1coc2ccccc12 387222511 HUVQKVWVSRBLRH-UHFFFAOYSA-N 286.330 5.011 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3cccc(Cl)c3)c(C)c2c1 587642394 RPVVWXSHJUHYDG-LBPRGKRZSA-N 297.829 6.310 0 1 CKAF CC1=C[C@@H]2[C@@H](CCC(C)=C[C@H](O)CC(C)=CCC1)C2(C)C 2356414374 UWTBBCCCOXADAN-GUDVDZBRSA-N 288.475 5.423 0 1 CKAF CC1=CC[C@]2(C)CC=C(C(C)C)[C@H]2C[C@H](O)C(C)=CCC1 2356793816 KSVDNHWGPZWBOF-HSALFYBXSA-N 288.475 5.423 0 1 CKAF CC(C)[C@H]1CC[C@H](C(C)C)c2c1nc1ccccc1c2N 45255310 LGVDBJRQLJIUBB-ZIAGYGMSSA-N 282.431 5.090 0 1 CKAF CC=CCC=CCCC=CCCCCCCC(=O)O 2356776201 UTYIFRLOYFDRJY-UHFFFAOYSA-N 264.409 5.270 0 1 CKAF CCCCC/C=C/C[C@H]1O[C@H]1CCCCCCCC(=O)O 5510512 FBUKMFOXMZRGRB-CFMJQPPZSA-N 296.451 5.096 0 1 CKAF COc1ccc(/C(C)=C/c2ccc3ccccc3c2)cc1 34111203 USTLRRYBSNUADA-FYWRMAATSA-N 274.363 5.409 0 1 CKAF CC(C)=CC/C=C(/C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 238771290 SHNCISVMNQCDHY-KVUMHVNQSA-N 286.503 6.388 0 1 CKAF CC(C)=CCCC(C)=CCC[C@](C)(O)[C@H]1CC=C(C)CC1 2356389515 YGPABMQZQTXEOE-PMACEKPBSA-N 290.491 5.957 0 1 CKAF CCCC(=CCl)CC[C@H](C)C=C(C)[C@@H]1OC(=O)C[C@H]1C 2356506076 AIPQHTGCAGXNLG-QEORTHHSSA-N 298.854 5.223 0 1 CKAF CCCCC[C@@H]1CCC[C@@H]([C@@H](C)c2ccc(C=O)cc2)C1 2356773115 RJAVBQKZWWOAOJ-SQGPQFPESA-N 286.459 5.989 0 1 CKAF C(=C/c1ccccc1)\COCc1cccc2ccccc12 28241815 LHNXWXJRTIOWSM-JXMROGBWSA-N 274.363 5.070 0 1 CKAF C/C1=C\CC[C@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@H]2CC1 156289353 DPKKEAURYKNYJG-JZFDANNUSA-N 290.491 5.502 0 1 CKAF CCCCC1CCC(c2nc3c(C)c(C)ccc3[nH]2)CC1 315024499 XJZIEOGWJXAJEI-UHFFFAOYSA-N 284.447 5.644 0 1 CKAF CCc1ccc2nc(/C=C\c3cccc4ccccc34)[nH]c2c1 587969469 UCMRAZCLENDSPD-QBFSEMIESA-N 298.389 5.449 0 1 CKAF CC(C)[C@@H]1CC[C@@H]2[C@@H]3C=C[C@](C)(O)CC[C@]3(C)CC[C@@]12C 2356398913 HXOMGFRYPSEBJF-GTYQWKCWSA-N 290.491 5.192 0 1 CKAF Cc1[nH]c2ccccc2c1/C=C/c1ccnc2ccccc12 72137657 SMJAZSACJLTYSP-ZHACJKMWSA-N 284.362 5.195 0 1 CKAF CCC1=Nc2ccccc2C[C@@H](c2ccccc2Cl)N1C 101279169 YGDLARKPULPHRH-KRWDZBQOSA-N 298.817 5.009 0 1 CKAF CCCCCCC(=O)CC/C=C/CCCCCCC(=O)O 29042125 QAWDFAKVVKKSPM-VQHVLOKHSA-N 296.451 5.288 0 1 CKAF Cc1cc(Cl)cc2c(N=O)c(-c3ccccc3)[nH]c12 587624898 WIMZARVGKPRJMB-UHFFFAOYSA-N 270.719 5.195 0 1 CKAF Cc1[nH]c2cccc(F)c2c1-c1cc(Cl)ccc1Cl 587632687 HNZVDYPYYQWPAB-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF CC(=CCO)CCC=C(C)CC[C@H]1[C@H](C)CCCC1(C)C 2356313194 USFABSWTVCTDPZ-MOPGFXCFSA-N 292.507 5.894 0 1 CKAF CC(=O)CCC=C(C)CCC[C@H](C)CC(=O)CC(C)C 2356564377 MOXYLPQLRNVREI-INIZCTEOSA-N 280.452 5.114 0 1 CKAF CC(C)c1cccc(C(C)C)c1N1Cc2ccccc2C1=O 1018306 HOJPOROUUZWYKT-UHFFFAOYSA-N 293.410 5.094 0 1 CKAF Clc1ccc2c(ccn2CCc2c[nH]c3ccccc23)c1 43024200 BUXDAXFHVZRRDL-UHFFFAOYSA-N 294.785 5.019 0 1 CKAF COc1c(-c2ccc3ccccc3c2)sc2ccccc12 45358454 YEYQTECDHQFTJU-UHFFFAOYSA-N 290.387 5.730 0 1 CKAF CC(C)(C)c1ccc(Oc2csc3ccccc23)cc1 45392390 KHVIFDJIBBQWPA-UHFFFAOYSA-N 282.408 5.991 0 1 CKAF COc1ccc2c3ccccc3n(C3CCCCCC3)c2c1 209757496 FELXNQDOIVEKCL-UHFFFAOYSA-N 293.410 5.698 0 3 CKAF Cc1c(C)c2c(c(C)c1Nc1ccccc1)CC(C)(C)O2 13652152 VKMFRDXZHDJODA-UHFFFAOYSA-N 281.399 5.069 0 1 CKAF O=C(O)CC/C=C/CCCCCCCC[C@@H]1C=CCC1 70455096 LZZANLYIVGPJEZ-DBWMJRBXSA-N 278.436 5.494 0 1 CKAF biogenic,in-vitro C/C1=C\C=C(/C(C)C)CC/C(C)=C/[C@H](O)C/C(C)=C/CC1 195078685 KVHBSIOULHEOHZ-RKIJQNSZSA-N 288.475 5.733 0 1 CKAF C(=C/c1ccccc1)\COCc1ccc2c(c1)CCCCC2 653827698 SDTMQLAGKSQEEV-JXMROGBWSA-N 292.422 5.186 0 1 CKAF C/C1=C/CC/C(C)=C/C[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC1 169340274 RVTWKSHZFSEJRD-QIHXZUTOSA-N 290.491 5.647 0 1 CKAF CCCc1c(-c2ncccc2C)[nH]c2c(C)cc(Cl)cc12 587626708 HIQVFYRUROCRGP-UHFFFAOYSA-N 298.817 5.453 0 1 CKAF Fc1ccc2c(-c3ccncc3)c(-c3ccccc3)[nH]c2c1 587637105 VAANGCFDZDTALM-UHFFFAOYSA-N 288.325 5.036 0 1 CKAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3cnc4ccccc4c3[nH]2)C1 587970063 XWGUNUGMEQNWSM-CHWSQXEVSA-N 293.414 5.041 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC=C(C)[C@]23CC[C@H](C)[C@H]2[C@H]13 2356437405 RHNKXSUKVWUZIY-ONSCTEFMSA-N 270.460 5.918 0 1 CKAF Cc1ccc(SCc2nc3ccc(C)c(C)c3[nH]2)c(C)c1 586965133 QSUGJXCLHVXBBE-UHFFFAOYSA-N 296.439 5.089 0 1 CKAF c1cc2c3c(c4c(nc3c1)CCCCCCCCCC4)CC2 587215356 LVSGDYXNDVBFPT-UHFFFAOYSA-N 293.454 5.553 0 1 CKAF CCC[C@H](c1nc2cccc(C(C)(C)C)c2[nH]1)C(C)C 587955297 HBEFRWCLPRQRGT-ZDUSSCGKSA-N 272.436 5.400 0 1 CKAF CC/C(=C/c1nc2cccc(Cl)c2[nH]1)c1ccc(C)cc1 587969075 YQSRXTCKEQRLNT-QBFSEMIESA-N 296.801 5.475 0 1 CKAF CC=C(C)C=CC[C@@H](C)CCC[C@H](C)CCCC(C)C 2356563294 VQQYVFHLBANXKS-WOJBJXKFSA-N 278.524 7.168 0 1 CKAF CC(C)[C@@H]1CC[C@]2(C)C[C@@H]3[C@H](C)CC[C@H]3[C@@](C)(O)CC=C12 2356791971 JEGYHIKVYHOKQY-UXESJPJBSA-N 290.491 5.192 0 1 CKAF Cc1cc(Cl)cc2c(-c3ccccc3)c(C(F)F)[nH]c12 587625051 ZCBMBCXSONDDBH-UHFFFAOYSA-N 291.728 5.734 0 1 CKAF CC/C=C/C/C=C\C/C=C\CCCc1cc(O)cc(O)c1 38286023 PJZTWRCGUYZVDV-NSAMXNATSA-N 286.415 5.279 0 1 CKAF CC/C=C\C/C=C\C/C=C\CC/C=C\CCCC(=O)O 169621931 DNOBNGNBPVOMLW-XRPCLMINSA-N 276.420 5.437 0 1 CKAF in-vitro Cc1cc2nc([C@@H](C)SCc3ccccc3)[nH]c2cc1C 586963674 QBMQBPDAPAHTNE-CQSZACIVSA-N 296.439 5.174 0 1 CKAF CCC[C@@H](c1nc2cccc(C(C)(C)C)c2[nH]1)C(C)C 587955291 HBEFRWCLPRQRGT-CYBMUJFWSA-N 272.436 5.400 0 1 CKAF C[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C1 2356316710 JIXJERAZNZMBBM-UXXFXACISA-N 290.491 5.026 0 1 CKAF CCCCC=CCCCC=CCCCCC(=O)O 2356582950 CXSQMLRFGUGHJV-UHFFFAOYSA-N 252.398 5.104 0 1 CKAF CC1=CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@@]3(C)[C@H](O)C2 2356602623 GVJGJZOHUQUEBW-XGBLFZJKSA-N 288.475 5.256 0 1 CKAF Cc1ccc2ccc(-c3cccc(C(F)(F)F)c3)cc2n1 28823059 QOWZEBQBRAXSAL-UHFFFAOYSA-N 287.284 5.229 0 1 CKAF CCCC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1 29334377 AVRQPOJOUJXBFO-VQTJNVASSA-N 298.426 5.565 0 1 CKAF CCCCC/C=C(\c1ccccc1)c1cccnc1 103180748 AYFODBQZBISICO-QGOAFFKASA-N 251.373 5.094 0 1 CKAF CC1(C)CCC[C@]2(C)[C@@H]3CCc4cocc4[C@]3(C)CC[C@H]12 238753334 YMOPWLIPDPZTLZ-JYBIWHBTSA-N 286.459 5.726 0 1 CKAF Cc1[nH]c2c(C)cc(Cl)cc2c1-c1cccc(Cl)c1 587623854 AAJOBWOINLSQMU-UHFFFAOYSA-N 290.193 5.759 0 1 CKAF Cc1ccccc1-c1nc(-c2cc(F)ccc2F)cs1 587922706 XCUOZNCHJZZVQM-UHFFFAOYSA-N 287.334 5.064 0 1 CKAF Cc1cc2nc(CC3CCC(C)(C)CC3)[nH]c2cc1Cl 587963997 XKSPCAKXTVDDIQ-UHFFFAOYSA-N 290.838 5.284 0 1 CKAF C/C(=C\c1nc2ccc(C)c(C)c2[nH]1)C1CCCCC1 587967899 NJJBUICXJQZBEZ-ACCUITESSA-N 268.404 5.163 0 1 CKAF C/C(=C/c1nc2ccc(OC(C)C)cc2[nH]1)C1CCCCC1 587968546 RVEXPPNLBNENCZ-KAMYIIQDSA-N 298.430 5.334 0 1 CKAF CCC=C[C@@H](CC)CCC[C@]1(CC)C=C(CC)C(=O)O1 2356695864 ZOVPLJJDPDLGND-CRAIPNDOSA-N 278.436 5.191 0 1 CKAF C=C/C(C)=C\C[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 6561910 ZAZVCYBIABTSJR-AJMKIUIDSA-N 290.491 5.502 0 1 CKAF CC(C)=CC/C=C(\C)[C@H]1CC[C@@]2(C)CCC[C@](C)(O)[C@@H]2C1 238750488 UYRRKQWBZAFENB-CZHMKTRHSA-N 290.491 5.647 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2cc(C)c(Cl)cc2[nH]1 587968100 OXQOZWORHMXYDY-XYOKQWHBSA-N 288.822 5.674 0 1 CKAF CCC[C@H](C)[C@@H]1CC[C@@H]2c3ccc4c(c3CC[C@H]21)CCCC4 2356617994 ZXKZEOUPJRWFGU-LLRHIXAHSA-N 296.498 6.058 0 1 CKAF CCCCC[C@@H](C)NCc1cccc(-c2ccccc2)c1 72182654 UIOLVCKVSYFBJN-QGZVFWFLSA-N 281.443 5.412 0 1 CKAF CC/C=C/C/C=C/C/C=C\CCCCCCC(=O)OC 219988021 LRGHKKFXSQEYHY-GVNKBMKVSA-N 278.436 5.359 0 1 CKAF CCCCC1CCC(c2nc3cc(Cl)ncc3[nH]2)CC1 586893355 XJGCKWCZXBOCKC-UHFFFAOYSA-N 291.826 5.075 0 1 CKAF CC1=CC=C(C(C)C)C[C@H](O)C(C)=CCCC(C)=CCC1 1857609330 WWOAMOYJEBXIJS-FQEVSTJZSA-N 288.475 5.733 0 1 CKAF C[C@H]1CCC[C@]2(C)CC[C@H]3CC1=CC[C@@]2(C)CC3(C)C 2356498938 NDXOGXRHKQWLLG-UUXHPUJUSA-N 274.492 6.366 0 1 CKAF CCC(=C(c1ccccc1)c1ccccc1)c1ccccc1 44181959 JQKMNNYZQUQIJJ-UHFFFAOYSA-N 284.402 6.056 0 1 CKAF CCCCCCC1=C/C(=C\c2ccccc2)c2ccccc21 1857542182 SIIZYWVKPQSMGL-CAPFRKAQSA-N 288.434 6.595 0 1 CKAF Cc1ccc2oc(-c3cccc(Br)c3)cc2c1 1857774277 KSILUMQONNUTGO-UHFFFAOYSA-N 287.156 5.171 0 1 CKAF CC1=C[C@@H]2[C@H](CC1)C(C)=CC[C@@H]2[C@H](C)CC=CC(C)C 2356800484 RAIKMLIBLHQCDI-VBSBHUPXSA-N 272.476 6.164 0 1 CKAF CC1=CCC[C@]2(C)C(=CC[C@@H]2C(C)C)CC=C(C)[C@H](O)C1 2356800518 RBQADAVORWEUJQ-VAMGGRTRSA-N 288.475 5.423 0 1 CKAF CCCCC/C=C\C/C=C/CC/C=C\CCCC(=O)O 14616285 HXQHFNIKBKZGRP-LBWKOCARSA-N 278.436 5.661 0 1 CKAF CC1=CC[C@H]([C@H](C)CCNc2ccc(Cl)cc2)CC1 49784512 VTBSZTAWDIKLHZ-CABCVRRESA-N 277.839 5.525 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1CC(=O)[C@]3(C)CC[C@]12C3 101713796 DFHAOGRAZJGEAA-ZVMONYEMSA-N 288.475 5.378 0 1 CKAF CCCC/C=C\CCCCCCCCC[C@H](C)OC(C)=O 115800377 KJLQAGXPUMGKSW-ZEVQVBBLSA-N 296.495 6.195 0 1 CKAF CCCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C 149199381 PUVDQJVRSQNDGW-OUBUNXTGSA-N 280.521 6.549 0 1 CKAF Nc1ccc(-c2[nH]c3ccccc3c2-c2ccccc2)cc1 210968913 TTWBLJVXYSDQHM-UHFFFAOYSA-N 284.362 5.084 0 1 CKAF Cc1c(-c2ccc(F)cc2)[nH]c2c(C)cc(Cl)cc12 587624515 LALCHZKDJXCHDX-UHFFFAOYSA-N 273.738 5.244 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(-c3cccc(C)n3)c2c1 587644552 ZRGZATLEYKSVIA-LBPRGKRZSA-N 278.399 5.360 0 1 CKAF CCCC/C=C/c1nc2cc(Cl)cc(Cl)c2[nH]1 587965727 PHORHLZCPKAPFH-AATRIKPKSA-N 269.175 5.073 0 1 CKAF CC1=CCC2=C(C(C)C)CC[C@]2(C)C[C@@H]2[C@H](C)CC[C@@H]12 2356545670 MYDLOFPLBYJMQD-MJKGWSOKSA-N 272.476 6.142 0 1 CKAF CC(C)=CCC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@H]3CC=C(C)[C@H]2[C@@H]13 2356570175 ZPYIBBZFPVTBNG-CISPMOHPSA-N 272.476 5.997 0 1 CKAF C/C1=C\[C@H](O)C/C(C)=C/C[C@]2(C)CC=C(C(C)C)[C@H]2CC1 238754904 DMZHRQKXNJGNTC-BJOYZVCISA-N 288.475 5.423 0 1 CKAF Fc1ccc(-c2csc(-c3cc4ccccc4o3)n2)cc1 587923037 MJIBCQDOYYBLGN-UHFFFAOYSA-N 295.338 5.362 0 1 CKAF CC1(C)CCC[C@]2(C)[C@H](C=Cc3ccoc3)CCC[C@@H]12 2356448894 STILUCCUBLROHD-JENIJYKNSA-N 272.432 5.926 0 1 CKAF c1ccc(-c2nc(C3CCCCC3)c3ccccc3n2)cc1 12726663 PZXJVBUHBNWQIT-UHFFFAOYSA-N 288.394 5.345 0 3 CKAF CCC=CC[C@H]1C=CC=CCCCCCCCC(=O)O1 2356652401 AEOCGZGNXNIVTO-KRWDZBQOSA-N 276.420 5.111 0 1 CKAF C/C1=C\CC[C@@H](C)/C=C\[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CC1 169340285 DPKKEAURYKNYJG-PXBVZPMESA-N 290.491 5.502 0 1 CKAF CC1=C[C@@]23CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@H]2CC[C@@H]1C3 238768079 DQUHDYWUEKWRLN-RISVGRPXSA-N 272.476 5.975 0 1 CKAF C=CC(C)=CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 2356667988 ZAZVCYBIABTSJR-LCLWPZTBSA-N 290.491 5.502 0 1 CKAF CCCCCCCC[C@@H](CCC1CCCC1)C(=O)O 100683877 URQOHQAHPCEBPT-INIZCTEOSA-N 268.441 5.408 0 1 CKAF CC[C@@H](C)CC[C@]1(C)[C@H]2CCCC(C)(C)[C@@H]2CC[C@H]1C 87520276 XQXJJLJZFOECNK-KLBVCGFUSA-N 278.524 6.691 0 1 CKAF in-vitro C(=C/c1ccc(-c2nc3ccccc3[nH]2)cc1)\c1ccccc1 103187763 KCXAAYUBNOAJEV-ZHACJKMWSA-N 296.373 5.400 0 1 CKAF O=C(CC1CCCCC1)c1coc2ccc(Cl)cc12 587275685 DRAFRHBKQMMLSW-UHFFFAOYSA-N 276.763 5.239 0 1 CKAF CC1=CC=C([C@@H](C)CO)CCC(C)=CCCC(C)=CCC1 2356791455 IPAQYLVEKUYTDW-IBGZPJMESA-N 288.475 5.734 0 1 CKAF COc1ccc2cc(-c3cncc4ccccc34)ccc2c1 40979267 SGBOBLSELUHWRG-UHFFFAOYSA-N 285.346 5.064 0 1 CKAF in-vivo CCCCCC=CCC=CCCCC[C@H]1CCC1=O 2356312506 DAVBRGLWAOXZKF-KRWDZBQOSA-N 262.437 5.609 0 1 CKAF COc1cc(C=Cc2ccccc2)cc(O)c1CC=C(C)C 2356476920 MPDBOKIOROLWQP-UHFFFAOYSA-N 294.394 5.080 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC=C(C)CCC=C(C)CC1 2356569164 RJFRLXFXOBUPFW-FQEVSTJZSA-N 272.476 6.762 0 1 CKAF CC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@@H]2CCC(C)=CCC1 2356608649 RVTWKSHZFSEJRD-AQNXPRMDSA-N 290.491 5.647 0 1 CKAF CC(C)c1cc2c(cc1O)C[C@H]1CCCC(C)(C)[C@H]1CC2 2356751674 CTGBTJGCCXVGNP-QAPCUYQASA-N 286.459 5.447 0 1 CKAF CC(C)=CCC/C(C)=C/CC/C(=C/CO)c1ccccc1 13557458 IEGUBJAMDYHTKL-USYSLJQJSA-N 284.443 5.535 0 1 CKAF Cc1ccc(/C=C/c2ccc(-c3cccs3)s2)cc1 72171061 RUAFGPTYAQIUFV-CMDGGOBGSA-N 282.433 5.955 0 1 CKAF Clc1ccc(/C=C/c2cc3c4c(cccc4n2)CC3)cc1 587208834 BUOCWESTHSPITB-IZZDOVSWSA-N 291.781 5.157 0 1 CKAF CCCCCc1ccnc(-c2cc(CCCCC)ccn2)c1 26819203 BUNKTGMKLSTDKZ-UHFFFAOYSA-N 296.458 5.609 0 1 CKAF C/C1=C\C=C(\C(C)C)C/C(C)=C/CC[C@@](C)(O)/C=C/C1 140255842 PLAUYUNJGCJYKX-HDWRYATGSA-N 274.448 5.343 0 1 CKAF CCCCc1c(-c2ccccc2)nc2cccc3c2c1CC3 587214306 RQCLCHMAXDHRLF-UHFFFAOYSA-N 287.406 5.343 0 1 CKAF CC1=C[C@H](O)CC(C)=CC[C@@]2(C)CCC(C(C)C)=C2CC1 2356429835 JMABOHOFIQCYCW-PXNSSMCTSA-N 288.475 5.567 0 1 CKAF CC(/C=C/C[C@@H](C)CCCC(C)C)=C\C(=O)OC(C)C 29315859 YYOGUMQRKLTAKS-GKTFYVHISA-N 280.452 5.293 0 1 CKAF CC(C)(/C=C\CCCC(=O)O)/C=C/c1ccc(Cl)cc1 167583555 MDCBZIPHGRGTOZ-QLNCISPASA-N 292.806 5.191 0 1 CKAF CO[C@H](c1cc(C)cc(C)c1)c1c[nH]c2ccc(Cl)cc12 299833447 SEKWYHKUEBNLQZ-GOSISDBHSA-N 299.801 5.174 0 1 CKAF CC[C@@]1(C)C[C@H]1c1nc2ccc(Oc3ccccc3)cc2[nH]1 586893915 ZUPPKRIXSAIQKQ-KXBFYZLASA-N 292.382 5.259 0 1 CKAF CC1=CCC2=C(C)[C@@](C)(CCC(C)=CCC1)[C@@H](C)CC2 2356398233 OFPGTWLGIKEKRX-PXNSSMCTSA-N 272.476 6.596 0 1 CKAF CC(C)=CCC=C1C[C@@H](C)[C@H]2CO[C@H](c3ccccc3)[C@H]1C2 2356490639 QAEBXDDJNWIKAK-RZXSNQJFSA-N 296.454 5.703 0 1 CKAF CC(C)=CCCC(C)=CCC[C@@H](C)C1=CC=C(C)CC1 2356666926 PQRBIQGXBVVWKU-LJQANCHMSA-N 272.476 6.762 0 1 CKAF CC[C@H](C)OC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)C 29317373 BVNNIILRRQSIIG-BOSRAWOTSA-N 294.479 5.683 0 1 CKAF Cc1cc(O)c2c(c1)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]2C 84670741 RDEVNXPVZLENPH-BBWFWOEESA-N 288.475 6.144 0 1 CKAF CC1=CC[C@H]2C/C=C(\C)CC/C=C(\C)CC[C@H]1C2(C)C 136887305 QNMSLJUGAUPVTC-TXLKRMSRSA-N 272.476 6.452 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2ccc(F)c(C)c2[nH]1 587968602 SJLAVDBIFLBFQB-BENRWUELSA-N 272.367 5.160 0 1 CKAF CC[C@@H](C)CCCCCCCCC[C@@H](C)CCC(=O)O 33820190 BVGAZFZXQVVCMI-IAGOWNOFSA-N 284.484 6.044 0 1 CKAF C(=C/c1ccc(-c2cccs2)s1)\c1ccccn1 49583045 SKFGEXIPVROLLW-VOTSOKGWSA-N 269.394 5.042 0 1 CKAF Cc1ccc(C)c2[nH]c([C@H](C)SCc3ccccc3)nc12 586963393 MPXHRXMPPNHJKD-AWEZNQCLSA-N 296.439 5.174 0 1 CKAF CC(C)(C)C(=O)c1ccc(CSCc2ccccc2)cc1 27561935 CEZMFPTVOVXASY-UHFFFAOYSA-N 298.451 5.349 0 1 CKAF CC(C)=CCC[C@]1(C)[C@H]2[C@@H]3[C@H](C)CC[C@H]3[C@](C)(O)CC[C@H]21 238783137 OXLAZTKWIUBTOX-AIFSHUDHSA-N 290.491 5.192 0 1 CKAF CC/C(=C/c1nc2cccc(C)c2[nH]1)c1ccc(C)cc1 587968458 SYJXLUIWCFBUNM-QINSGFPZSA-N 276.383 5.130 0 1 CKAF CCCC/C=C\CCCC[C@@H](C)CCCCCC(=O)O 169621905 QSJQSHPYAWGMIN-JTGQJZMRSA-N 282.468 5.964 0 1 CKAF COc1cc(/C=C/c2ccccc2)ccc1CC=C(C)C 238748554 HPQIYBHUJSJOMV-ZHACJKMWSA-N 278.395 5.374 0 1 CKAF C=Cc1ccc(-c2nc3c(C(C)(C)C)cccc3[nH]2)cc1 586881510 MZTDYHBZRALTSU-UHFFFAOYSA-N 276.383 5.170 0 1 CKAF CCCc1c(-c2cccnc2)[nH]c2c(C)cc(Cl)cc12 587626976 ZJWXAFCMAJNUIM-UHFFFAOYSA-N 284.790 5.144 0 1 CKAF CCc1c(C)ccc2c1C(=O)C[C@@H]1C(C)(C)CCC[C@]21C 685935808 PSLULZOEJJXWBH-YLJYHZDGSA-N 284.443 5.228 0 1 CKAF biogenic,in-vitro CC(C)C[C@@H]1CCC[C@H]([C@H](C)c2ccc(C=O)cc2)C1 2356604142 UXTQTJHZZTYWIW-AYBZRNKSSA-N 272.432 5.455 0 1 CKAF CCC[C@H](C)[C@@H]1CC[C@H]2c3ccc4c(c3CC[C@@H]12)CCCC4 2356617995 ZXKZEOUPJRWFGU-MNNBHYOVSA-N 296.498 6.058 0 1 CKAF Clc1ccc([C@H]2Cc3[nH]c4ccccc4c3S2)cc1 42923107 ARJJTXGHDWMNGJ-OAHLLOKOSA-N 285.799 5.211 0 1 CKAF CC(C)=CCc1c(C)cc(O)cc1Oc1cc(C)cc(O)c1 210356107 JZMVHOVFWUOWJT-UHFFFAOYSA-N 298.382 5.016 0 1 CKAF Cc1cc(Cl)c(-c2cc3c4c(cccc4n2)CC3)cc1C 587209588 SRAKWVFRIGPFPZ-UHFFFAOYSA-N 293.797 5.271 0 1 CKAF CCCCCC(=O)CCC=CCCCCCCCC(=O)O 2356616928 LDYZTLZOFONHNA-UHFFFAOYSA-N 296.451 5.288 0 1 CKAF C=C/C(C)=C\C[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 3978561 ZAZVCYBIABTSJR-UUDHZKPJSA-N 290.491 5.502 0 3 CKAF in-vitro CC1(C)CCC(Cc2nc3cc4ccccc4cc3[nH]2)CC1 587961159 PRUHLPSTFBJVHJ-UHFFFAOYSA-N 292.426 5.475 0 1 CKAF CC1=CC[C@](C)(O)C=C[C@H](C(C)C)CCC(C)=CCC1 2356392744 NRFCIVIXNGDQTL-MOPGFXCFSA-N 276.464 5.423 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C)CC(=O)[C@@H](C)CC[C@H]12 2356569960 UGBNGEGMTBRTSC-PNYFIKQUSA-N 288.475 5.711 0 1 CKAF Cc1ccc(-c2sncc2-c2ccc(Cl)cc2)cc1 45498845 YLLFNDIXMCYHET-UHFFFAOYSA-N 285.799 5.439 0 1 CKAF in-vivo C[C@@H]1C[C@H]2C[C@@]3(C[C@H](C)C[C@@H]3C1)[C@H](C)C[C@@H]1[C@@H]2C1(C)C 256502769 JHORJRSRQZDYPZ-OPGLPMAWSA-N 274.492 5.767 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3cccnc3)c(C)c2c1 587643260 CAFIDFWSFPHIEP-LBPRGKRZSA-N 264.372 5.052 0 1 CKAF FC1CCC([C@@H](C[C@@H]2CCCCN2)C2CCCCC2)CC1 1772611911 BOSPREAOFPRHFA-BTRQGYIVSA-N 295.486 5.243 0 1 CKAF CC=CCCCCCCCCC=C=CCCCC(=O)O 2356498768 IHBRXZJPXHXMCN-UHFFFAOYSA-N 278.436 5.650 0 1 CKAF CCCCCc1nc(-c2ccc(C)c(C)c2)cs1 587920385 GOIRTWQJQNYQJN-UHFFFAOYSA-N 259.418 5.160 0 1 CKAF CC(C)=CCCC(C)=CCCC[C@](C)(O)CCC=C(C)C 2356582133 CCCXGQLQJHWTLZ-FQEVSTJZSA-N 292.507 6.347 0 1 CKAF CC/C=C\C/C=C/C/C=C\C/C=C\CCCCC(=O)O 13551726 JIWBIWFOSCKQMA-XFYJYAFQSA-N 276.420 5.437 0 1 CKAF C/C(=C/CO)CCC[C@@H](C)CC[C@H]1[C@@H](C)CCCC1(C)C 238788033 UDNYCQANCWSNDB-YIKLKPHQSA-N 294.523 5.974 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3ccc(F)cn3)c(C)c2c1 587643459 UQZMQYOMXOGSSQ-LLVKDONJSA-N 282.362 5.191 0 1 CKAF O=C1CCCCCCCC=CCCCCCCCCO1 2356681788 GODWWTDBDJRXIU-UHFFFAOYSA-N 280.452 5.561 0 1 CKAF CCCCC1CCC(CCC[C@@H](C)CCC(=O)O)CC1 2022830 XKXZABVYTZBMKA-KLAILNCOSA-N 282.468 5.654 0 1 CKAF CC(C)CC[C@@H](C)CCC[C@H](C)CCCCCO 14822810 SRDMWNSAYUVWEY-SJORKVTESA-N 256.474 5.418 0 1 CKAF Cc1cccc(-c2cc(C(C)(C)C)cc(C(C)C)c2CO)c1 73295310 GTUKAFVZSHMPTA-UHFFFAOYSA-N 296.454 5.575 0 1 CKAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/CO)CCC[C@@]21C 201051846 PICFISMOROGAMQ-KGISERAASA-N 292.507 5.584 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3ccc(O)c(F)c3)c(C)c2c1 587639974 BBIAFVDEEJVGEV-LLVKDONJSA-N 297.373 5.502 0 1 CKAF CC(C)(C)c1cccc2nc(/C=C/c3ccsc3)[nH]c12 587025041 FCBUJLRTEBLPFG-BQYQJAHWSA-N 282.412 5.092 0 1 CKAF Cc1c(-c2ccc(Cl)cc2)[nH]c2cc(Cl)c(F)cc12 587628508 MUUGPZUHEBOQMY-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C)[C@@H]1[C@@H]1[C@@H](C)CC[C@@]12O 2356662054 ABBBIIRUFWQHEW-GFLQDLJJSA-N 288.475 5.112 0 1 CKAF CC(C)C1=CC2=CC[C@H]3[C@](C)(CO)CCC[C@]3(C)[C@@H]2CC1 3978640 GQRUHVMVWNKUFW-FUMNGEBKSA-N 288.475 5.114 0 1 CKAF in-man CCCCC/C=C/C/C=C\CCCCCC(=O)O 32786119 WPJGPAAPSBVXNU-KQHSAVHASA-N 252.398 5.104 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]3CC[C@H]4C[C@]3(CC[C@H]12)C[C@]4(C)O 85615615 FZSRMADKTOBCNT-QBCCGUPOSA-N 290.491 5.170 0 1 CKAF in-man CC(C)=CCC/C(C)=C/c1nc2cccc(C)c2[nH]1 587968600 SJESBJUXUBZLGC-ACCUITESSA-N 254.377 5.021 0 1 CKAF CCCN(CCC)CCC[C@H]1CCCc2ccccc21 13759848 WGRKVMMPNOGBBT-GOSISDBHSA-N 273.464 5.009 0 1 CKAF C[C@H](c1cccc2ccccc12)N(C)Cc1ccccc1F 96930047 ARFDJABJFXCHLY-OAHLLOKOSA-N 293.385 5.172 0 1 CKAF CCCCCC[C@H](C)CCCCCCCC[C@H](O)CO 102186266 CMLNPCMUDFVTRF-ROUUACIJSA-N 286.500 5.067 0 1 CKAF CC1=CC=C(C(C)C)CCC(C)=C[C@@H](O)CC(C)=CCC1 299806143 KVHBSIOULHEOHZ-FQEVSTJZSA-N 288.475 5.733 0 1 CKAF Cc1cc2nc([C@H](C)SCc3ccccc3)[nH]c2cc1C 586963672 QBMQBPDAPAHTNE-AWEZNQCLSA-N 296.439 5.174 0 1 CKAF c1ccc(CCCOCc2ccc3c(c2)CCCCC3)cc1 653827704 SEBDVJHZNDFSMA-UHFFFAOYSA-N 294.438 5.105 0 1 CKAF CC(C)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12 13489966 HYDPSWCXRCQOAC-UHFFFAOYSA-N 287.765 5.546 0 1 CKAF C[C@@H]1CC=C[C@]2(C)[C@@H]1C=C[C@H]1CCC3(CCCC3)C[C@H]12 2356363411 JBDDQHWTEYXZOU-RHQZKXFESA-N 270.460 5.751 0 1 CKAF CC(C)[C@@H]1CC[C@]2(C)C[C@H]3[C@H](CC[C@H]3C)[C@@](C)(O)CC=C12 2356791970 JEGYHIKVYHOKQY-LZHQGQFHSA-N 290.491 5.192 0 1 CKAF CC(C)c1ccc2c(c1)C(=O)C[C@@H]1C(C)(C)CCC[C@@]21C 13302901 ISHVJVXYPLFKAL-QUCCMNQESA-N 284.443 5.480 0 1 CKAF CC(=O)[C@H]1CC[C@@H]2/C(=C/C=C3CCCCC3)CCC[C@]12C 26647033 GSJFQHGYENAOBD-SCCLYLHKSA-N 286.459 5.609 0 1 CKAF CCCCCCC(C)(C)c1ccc(-c2cccnc2)c(O)c1 28822137 OYBDWAVFBKZYIO-UHFFFAOYSA-N 297.442 5.702 0 1 CKAF in-vivo CCCC/C=C/C/C=C/C/C=C\C=C/CCCC(=O)O 238780078 ZEVMIZQHKILAPM-UHMQXZQESA-N 276.420 5.437 0 1 CKAF Cc1c(-c2c(Cl)cccc2Cl)[nH]c2cc(F)ccc12 587632931 OEWMOCZAQSCZBS-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF CCCCCC=CCCCCCCCOC(C)=O 2356461836 VZGHIFSDFDWSOD-UHFFFAOYSA-N 254.414 5.027 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H](O)[C@]3(C)CC[C@@]12C3 1629877 REGKTWSAENSCPF-YANDEMMWSA-N 290.491 5.170 0 1 CKAF C/C=C1\CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 66260075 TUXYIAWMHUIMCT-PTPPZXLOSA-N 282.427 5.195 0 1 CKAF C/C1=C/C[C@]2(C)CC=C(C(C)C)[C@H]2CC/C(C)=C\CC1 238766051 AVWWVFYVLUWTBQ-WDXDJGOESA-N 272.476 6.452 0 1 CKAF Cc1cc(C)c(Nc2ccc(F)c(Cl)c2)c(C)c1 653816477 SXSXOVFYYAUFOE-UHFFFAOYSA-N 263.743 5.148 0 1 CKAF CCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1 29061561 UUSUFMSMUYHSBH-UHFFFAOYSA-N 283.154 5.054 0 1 CKAF in-vivo CC/C(=C(\c1ccccc1)c1ccc(N)cc1)c1ccccc1 59205043 SHXXNJZYKCKOER-DQRAZIAOSA-N 299.417 5.638 0 1 CKAF CC(=O)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C 149197640 QELUSADXNOGQDY-JTCWOHKRSA-N 294.504 5.728 0 1 CKAF CCCC1(c2nc3cc(Cl)cc(Cl)c3[nH]2)CCC1 586877755 NQYRVTBQIHMNEW-UHFFFAOYSA-N 283.202 5.092 0 1 CKAF Fc1ccc(-c2[nH]c3cc(F)ccc3c2C(F)(F)F)cc1 587633516 FTDXXJFESRMADC-UHFFFAOYSA-N 297.226 5.132 0 1 CKAF CCC=C[C@@H](CC)C[C@@H](C=C(C=CC(=O)O)CC)CC 2356506572 MLIZDIZAMVPOLA-WBVHZDCISA-N 278.436 5.372 0 1 CKAF CCCCCC=CCC=CCCCC[C@H]1CCC(=O)O1 2356618529 XHXKILDGHUJLNF-KRWDZBQOSA-N 278.436 5.335 0 1 CKAF CC[C@H](C)CCCCCCc1cccc2c1CCCN2 2356713097 YLCWZFUMYQIMQJ-INIZCTEOSA-N 273.464 5.584 0 1 CKAF Oc1cccc(-c2cccc(-c3ccc(Cl)s3)c2)c1 49113131 IBTNRYGKAUWUJS-UHFFFAOYSA-N 286.783 5.441 0 1 CKAF in-vivo CCCC/C=C\C=C/C=C\CCCCCCCC(=O)OC 111347718 KOJYENXGDXRGDK-HAQUHOBPSA-N 292.463 5.749 0 1 CKAF Cc1c(-c2ccc(F)cc2)[nH]c2cc(Cl)c(F)cc12 587630782 PIPNTVBDSXAOSK-UHFFFAOYSA-N 277.701 5.075 0 1 CKAF CC1=CC=C(C(C)C)CCC(C)=CCCC(C)=CCC1 1857742381 UJUWZMUCEGGBOH-UHFFFAOYSA-N 272.476 6.762 0 1 CKAF COC(=O)[C@@H](C)CCCCCCCCCCC(C)C 2356408912 SJXASLRQFJXDSG-INIZCTEOSA-N 270.457 5.353 0 1 CKAF CCC=CCC=CCCO[C@@H]1CC[C@@H](CCCCC)O1 2356646732 NOWSFOHDHMDSDK-MSOLQXFVSA-N 280.452 5.391 0 1 CKAF CC[C@@H](C)CCC=CC(C)=C[C@H](C)CC=CC=CC(=O)O 2356677378 AHLLEVZDNYBWMJ-IAGOWNOFSA-N 290.447 5.538 0 1 CKAF CC(C)CC[C@H](C)CCCCCCCCC(=O)O 15121184 PWLJNEGUWOGTSF-OAHLLOKOSA-N 256.430 5.264 0 1 CKAF C[C@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)CO)[C@@H]2CC[C@@H]1C3 238771574 YNHXWZNOUUQLCY-AKIVOZEDSA-N 290.491 5.028 0 1 CKAF Clc1cccc(/C=C\c2nc3ccccc3[nH]2)c1Cl 587053793 IMXASQDXKMXLAM-HJWRWDBZSA-N 289.165 5.040 0 1 CKAF C[C@H](N=O)c1ccc(-c2cccc(Br)c2)s1 958035131 KOQYCYFKPZNYGW-QMMMGPOBSA-N 296.189 5.005 0 1 CKAF CC(C)=CCC[C@@H](C)CCNC1C2CC3CC(C2)CC1C3 1857552767 XNQOUINXDUSWSQ-YDGYHQHPSA-N 289.507 5.173 0 1 CKAF CC(C)=CCCC(C)=CCc1[nH]c2ccccc2c(=O)c1C 2356441417 QFIWUNYGZZMAFG-UHFFFAOYSA-N 295.426 5.072 0 1 CKAF CCC=CCC=CC=COC=CCCCCCCC(=O)O 2356655890 OYKAXBUWOIRLGF-UHFFFAOYSA-N 292.419 5.368 0 1 CKAF CCCCC/C=C/C/C=C\CC/C=C\CCCC(=O)O 33822141 HXQHFNIKBKZGRP-RLCBDCDRSA-N 278.436 5.661 0 1 CKAF CC1(C)CCCN(CCCC[C@H]2CCc3ccccc32)C1 36429786 MLNMFEKDRXPQAD-SFHVURJKSA-N 285.475 5.009 0 1 CKAF CSc1ccc(-c2cc(N)cc(-c3ccccc3)c2)cc1 103285296 RAEMECLWDFBNJA-UHFFFAOYSA-N 291.419 5.325 0 1 CKAF c1cc2c3c(c4c(nc3c1)[C@@H](C1CCCCC1)CCC4)CC2 587214518 BDICDNFYXBKOQZ-MRXNPFEDSA-N 291.438 5.334 0 1 CKAF Cc1cc(Cl)cc2c(-c3ccncc3)c(C(C)(C)C)[nH]c12 587626168 QHGGXYLYYMPTFA-UHFFFAOYSA-N 298.817 5.489 0 1 CKAF C/C=C/CCCCCCCCC=C=CCCCC(=O)OC 238737826 TXSGEFRNDCZJHD-ONEGZZNKSA-N 292.463 5.738 0 1 CKAF Cc1ccc(-c2csc(Cc3ccccc3F)n2)cc1C 587920996 OXMDDKKVGJPRJO-UHFFFAOYSA-N 297.398 5.157 0 1 CKAF C[C@H]1CC[C@@H](C)[C@]12CC[C@@H]1C2=C[C@@]2(C)CCC(C)(C)[C@@H]12 2356325897 RCIADIYJKCSKCC-YNGBHSAQSA-N 272.476 5.831 0 1 CKAF CC1=CCC[C@H](C)C=C[C@]2(C)CC[C@H](C(C)(C)O)[C@@H]2CC1 2356524865 DPKKEAURYKNYJG-CGBFIWBNSA-N 290.491 5.502 0 1 CKAF Cc1ccc(-c2cc3c(N=O)c4ccccc4c-3n[nH]2)cc1 100521278 JVYQDXWZBLFPLB-UHFFFAOYSA-N 287.322 5.041 0 3 CKAF CCCCOc1cc(-c2ccccc2)nc2ccccc12 34412352 MJUYCMJODFTOHY-UHFFFAOYSA-N 277.367 5.081 0 1 CKAF CCCCCc1ccc(C(=O)c2coc3ccccc23)cc1 587280407 DBVPDBHXHXZPSA-UHFFFAOYSA-N 292.378 5.397 0 1 CKAF CCCc1nc(-c2ccccn2)c(-c2ccccc2C)s1 5807 ZZFWKIRAROVWJV-UHFFFAOYSA-N 294.423 5.133 0 1 CKAF CCCCC/C=C/C/C=C/CCCC[C@H]1CCC1=O 95619684 DAVBRGLWAOXZKF-NMZIBKRASA-N 262.437 5.609 0 1 CKAF endogenous,in-man CCC[C@H](C)CCCCCCCC[C@@H](C)C(=O)OC 238733435 UUOJLHYCWPAQJI-JKSUJKDBSA-N 270.457 5.353 0 1 CKAF C=Cc1cc(CC=C(C)C)c(O)c(CC=C(C)C)c1 13378305 KYRCGTTZJGLEPD-UHFFFAOYSA-N 256.389 5.053 0 1 CKAF biogenic,in-vitro CC[C@H](C)CCC/C=C/CCCCCCCC(=O)O 14592043 JSOOUDKFWVPPEF-BVBGJJFLSA-N 268.441 5.574 0 1 CKAF in-vitro Cc1[nH]c2c(C)cc(Cl)cc2c1-c1ccc(F)cc1 587624174 FLRPLRZXYLGWGR-UHFFFAOYSA-N 273.738 5.244 0 1 CKAF Cc1cc(Cl)cc2c(C(=O)C3(C)CC3)c(C(F)F)[nH]c12 587624860 VGEBNEDCXWFDQU-UHFFFAOYSA-N 297.732 5.050 0 1 CKAF Cc1[nH]c2cccc(F)c2c1-c1ccc(F)cc1Cl 587634760 QLKZOPBEZDGHRK-UHFFFAOYSA-N 277.701 5.075 0 1 CKAF C[C@@H]1CCC[C@@]2(C)[C@@H]3CC[C@@H](C)[C@H]4CCO[C@@H](C[C@H]12)[C@@]34C 2356348059 XKTUNHQVVRTGNO-FXXFJSFJSA-N 290.491 5.290 0 1 CKAF CC(C)c1cc2c(cc1O)[C@]1(C)CC=CC(C)(C)[C@@H]1CC2 2356429872 KNFQFMAXIWUYSL-ICSRJNTNSA-N 284.443 5.322 0 1 CKAF CC1=CCC[C@H](C)C=CC[C@]2(C)CC[C@@H](C(C)(C)O)[C@H]2C1 2356600695 VDMYWXAVFAZRCY-ZCDKGFTFSA-N 290.491 5.502 0 1 CKAF C[C@@]12CCc3occc3[C@H]1CC[C@]13CC[C@H](CC[C@@H]12)C3 29207513 CYBIKYVNTBWGPE-QWRYSRLRSA-N 270.416 5.306 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2ccc(C)c(C)c2[nH]1 587966717 FLKAMTVXPVRQIB-QBFSEMIESA-N 268.404 5.329 0 1 CKAF C[C@@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)CO)[C@H]2CC[C@H]1C3 2356541763 YNHXWZNOUUQLCY-JGOWZFCDSA-N 290.491 5.028 0 1 CKAF CC[C@H](C)c1cc([C@H](C)CC)cc([C@@H](C)CC)c1O 5922740 LAVMWOGIDKQCDK-RDBSUJKOSA-N 262.437 5.933 0 1 CKAF CC(C)c1cc(/C=C/c2cccs2)cc(C(C)C)c1O 25986578 UCBVHQUENQGCTG-BQYQJAHWSA-N 286.440 5.871 0 1 CKAF CCOC(=O)/C=C(C)/C=C/C[C@H](C)CCC[C@@H](C)CC 29312668 SAOGWPGXEZQDLG-YWOXCTLPSA-N 280.452 5.295 0 1 CKAF CCCC/C=C/[C@@H](O)CCCCCCCCCCC(=O)O 169622061 SOMSSWWRWUAFKK-GWKQRERASA-N 298.467 5.079 0 1 CKAF Clc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2c1 587965346 RFUMTBTWIYCMBY-UHFFFAOYSA-N 298.817 5.056 0 1 CKAF C/C1=C/CC/C(C)=C/CC/C(C)=C/C[C@](O)(C(C)C)CC1 212224412 ZVWXZFYWLABNOW-PUTNJUNQSA-N 290.491 5.957 0 1 CKAF CC1=CC[C@]2(C)CCC(=C(C)C)[C@H]2CCC(C)=CCC1 1857544359 VSEDLQDFSQWMRG-WOJBJXKFSA-N 272.476 6.596 0 1 CKAF CCCCC1CCC(c2nc3ccc(Cl)nc3[nH]2)CC1 586893917 ZVAMNVGINFYBHE-UHFFFAOYSA-N 291.826 5.075 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3ccc(F)cc3)c(C)c2c1 587641469 JEDUAIPOOXGRQS-LBPRGKRZSA-N 281.374 5.796 0 1 CKAF CC[C@@H](C)c1nc2ccc(Sc3ccccc3)cc2[nH]1 587955038 FKHPQQHKVWUFBX-GFCCVEGCSA-N 282.412 5.228 0 1 CKAF CC(C)=CCCC(C)=CC=CC=C(C)CCC=C(C)C 2356347850 ZUXCVSSOFQSXFF-UHFFFAOYSA-N 272.476 6.928 0 1 CKAF CC=CC=CC=CC=Cc1ccccc1C=CC=CC(=O)O 2356392259 WDDIDKVGAUZJRA-UHFFFAOYSA-N 292.378 5.042 0 1 CKAF CC1=CC=C([C@@H](C)CC(=O)CC(C)C)CCC(C)=CCC1 2356499666 ITZZIFSYZUHBMO-SFHVURJKSA-N 288.475 6.021 0 1 CKAF CC1=CCC[C@H](C)[C@@H]2CC[C@@]3(C)C=CC(=CC1)[C@@H](C)[C@@H]23 2356545914 RYROJUILSDVJIL-HHUCQEJWSA-N 270.460 5.918 0 1 CKAF CC(C)CCCCCCCc1cccc2c1CCCN2 2356713092 YHMSPDDFJVAJHU-UHFFFAOYSA-N 273.464 5.584 0 1 CKAF O=Cc1ccc(-c2ccsc2-c2ccc(F)cc2)cc1 26190027 UFNDGXXGZFPSCP-UHFFFAOYSA-N 282.339 5.034 0 1 CKAF Cc1c2c(cc3occc13)[C@@]1(C)CCCC(C)(C)[C@@H]1C=C2 43072099 OLPVLGPCVTYBMB-AZUAARDMSA-N 280.411 5.852 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3ccccc3Cl)c(C)c2c1 587642501 SODRBXKMIRLYKK-LBPRGKRZSA-N 297.829 6.310 0 1 CKAF CC1=CC[C@@]2(C)CC=C(C(C)(C)O)[C@H]2CCC(C)=CCC1 2356567061 FSJNSCXEWKRPRT-QUCCMNQESA-N 288.475 5.567 0 1 CKAF CC=CCCCCCCCCC=C=CCCCC(=O)OC 2356588405 TXSGEFRNDCZJHD-UHFFFAOYSA-N 292.463 5.738 0 1 CKAF CC=Cc1ccc(OC)c([C@H](C)Cc2ccc(OC)cc2)c1 2356657583 MHBJCSAUXJKKFO-OAHLLOKOSA-N 296.410 5.083 0 1 CKAF CCC(=O)[C@H](C)[C@H](O)C(C)=C[C@H](C)C[C@H](C)C[C@H](C)CC 2356830069 JDUUHERPMQGVSX-PVYRDQNTSA-N 296.495 5.007 0 1 CKAF CC(C)(C)Cc1csc(Nc2cccc3ccccc23)n1 36159649 RIPVNQXJGQJLHV-UHFFFAOYSA-N 296.439 5.629 0 1 CKAF in-vivo Cc1ccccc1-c1nc(-c2cccc(Cl)c2)cs1 587920785 OFGYWXAUZCNRKD-UHFFFAOYSA-N 285.799 5.439 0 1 CKAF CC1(C)CCC(Cc2nc3ccc(C(C)(C)C)cc3[nH]2)CC1 587963735 RSOUJMZSSYQUIZ-UHFFFAOYSA-N 298.474 5.619 0 1 CKAF CN(C)CCCC1=Cc2ccccc2Sc2ccccc21 5508951 MSBKQPPUKGHYQP-UHFFFAOYSA-N 295.451 5.034 0 1 CKAF Cc1c(-c2ccccc2Cl)[nH]c2ccc(F)c(Cl)c12 587627835 DGEUHLFPKQQMGK-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2cc(C)cc(C)c2[nH]1 587968579 SBOANYYOFWURNJ-QBFSEMIESA-N 268.404 5.329 0 1 CKAF C[C@H]1CC[C@@H](C)[C@]12CC[C@@H]1C2=C[C@]2(C)CCC(C)(C)[C@@H]12 2356325892 RCIADIYJKCSKCC-ALGDSVFLSA-N 272.476 5.831 0 1 CKAF c1ccc(CCCCCNCCCCc2ccccc2)cc1 13736063 MCHNAMHZOXSXOV-UHFFFAOYSA-N 295.470 5.012 0 1 CKAF Cc1cc(Cl)cc2c(C(C)C)c(-c3ccccn3)[nH]c12 587626862 ISHAMHQYZNSGRY-UHFFFAOYSA-N 284.790 5.315 0 1 CKAF CCCC[C@H](C)CCCCCCC[C@H](C)CCCC(C)=O 138406959 HKRYKDQSFPAHCR-OALUTQOASA-N 296.539 6.939 0 1 CKAF Fc1ccccc1-c1cccc(-c2nc3ccccc3[nH]2)c1 587152998 JOARGPRKXKVVHX-UHFFFAOYSA-N 288.325 5.036 0 1 CKAF CCC/C=C/c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587208121 ZHOGWDJJRHRVCC-XBXARRHUSA-N 299.373 5.260 0 1 CKAF C[C@@H]1C[C@@]23CC[C@@H]4[C@H](CCCC4(C)C)[C@H]2CC[C@H]1C3 2356748097 UIXMIBNGPQGJJJ-RFRLJHHNSA-N 260.465 5.665 0 1 CKAF CC[C@H](C)C[C@H](C)C[C@@H](C)/C=C(\C)C1=C(C)C[C@@](C)(O)O1 5883788 HBTWRDZVMBFOOH-HMVYWYMHSA-N 294.479 5.434 0 1 CKAF C[C@H]1C[C@H]2C[C@@H](C)C[C@@H]2[C@H]2[C@H](C)C[C@@H]3[C@@H]([C@@H]2C1)C3(C)C 263636071 CGVXVPQJMYMMIH-YERZFCNUSA-N 274.492 5.623 0 1 CKAF C[C@@H]1CCC[C@H]([C@@H]2NCCc3c(Cl)cc(Cl)cc32)C1 963107956 KSHVONQYSSDJIL-GDLVEWKHSA-N 298.257 5.007 0 1 CKAF CC(C)Cc1cccc(-c2cc3c4c(cccc4n2)CC3)c1 587214401 UDOBMPDIARMZSR-UHFFFAOYSA-N 287.406 5.199 0 1 CKAF CCOC(=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 2356510333 VOYRETIYNBUCAK-QZTJIDSGSA-N 298.511 5.989 0 1 CKAF CC(C)=CCC[C@H](C)[C@H]1C=C[C@](C)(O)CCC=C(C)CC1 2356514907 QJEFVGHQTVXCQD-XUVXKRRUSA-N 290.491 5.813 0 1 CKAF CC(C)=CCCC(C)=C1C=C2[C@@H](C)CCC[C@]2(C)CC1 2356682440 MACUVGBXPCFOPD-FXAWDEMLSA-N 272.476 6.596 0 1 CKAF C/C1=C/CC/C(C)=C/C=C(/C(C)C)[C@@H](O)C/C(C)=C\CC1 5132420 YADVRLOQIWILGX-YMRKYNJWSA-N 288.475 5.733 0 1 CKAF CCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1 29124420 RGRMJFXCHLLHAS-PKOBYXMFSA-N 288.475 5.563 0 1 CKAF in-vivo CC[C@H](C)CC/C=C/C/C=C/CC/C=C/CCCC(=O)O 238780432 CBDCJUVYPOLINT-HMTKKORXSA-N 292.463 5.907 0 1 CKAF Cc1ccc(-c2csc(-c3ccsc3)n2)cc1C 587920123 FTIHDWXGWRGCJX-UHFFFAOYSA-N 271.410 5.155 0 1 CKAF Fc1ccc(F)c(-c2csc(CC3CCCCC3)n2)c1 587922143 JELZPFAXXYUNGO-UHFFFAOYSA-N 293.382 5.211 0 1 CKAF CC1=C[C@H](O)CC(C)=CC[C@]2(C)CCC(C(C)C)=C2CC1 2356429834 JMABOHOFIQCYCW-FXAWDEMLSA-N 288.475 5.567 0 1 CKAF C[C@@H]1C(=CCO)CC[C@@H]2[C@@H]1CC[C@H]1C(C)(C)CCC[C@]12C 2356537454 SUOAJIGEPHEMQV-QHXZYPQMSA-N 290.491 5.194 0 1 CKAF CC(C)C1=CC2=C(CC1)[C@@]1(C)CCCC(C)(C)[C@H]1CC2 1532407 KEQXEEMBFONZBL-UYAOXDASSA-N 272.476 6.286 0 1 CKAF biogenic,in-vitro CC[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 3794632 LDTKNQGQKGOYGT-JLTFKRJCSA-N 284.443 5.275 0 1 CKAF Oc1ccc(C(=C2CCCCCC2)c2ccc(O)cc2)cc1 13650258 XVTAYJKFHUKWSR-UHFFFAOYSA-N 294.394 5.254 0 1 CKAF in-vivo CC(C)(O)/C1=C\C=C/CCCCCCCCCC1 17257177 ZGSAVJYRIRRUMZ-PFJIKTSPSA-N 250.426 5.155 0 1 CKAF CCC=Cc1cc(C)ccc1C(C)=CC=CC=CCC(=O)O 2356541652 NEWBSSHUUPIRNQ-UHFFFAOYSA-N 296.410 5.409 0 1 CKAF c1coc(-c2cc(-c3ccco3)c3c(n2)-c2ccccc2C3)c1 299827317 GELCCKRFRAZYLF-UHFFFAOYSA-N 299.329 5.173 0 1 CKAF Cc1c(Cl)ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc12 586881235 RNPDUGIWEPKWCG-UHFFFAOYSA-N 296.801 5.459 0 1 CKAF CC(C)CCC[C@H](C)CCC[C@H](C)CCCC(=O)O 5758963 AMCIEXNSDXERAY-HOTGVXAUSA-N 270.457 5.510 0 1 CKAF biogenic CC[C@H](C)CCCCCCCCCCC[C@H](C)C(=O)O 33820189 RAHRDOCUVSWWOA-IRXDYDNUSA-N 284.484 6.044 0 1 CKAF C/C1=C\CC/C(C)=C/[C@@H]2[C@@H](CC/C(C)=C/CC1)C2(C)C 100067077 ZJMVJDFTNPZVMB-NOMYTMMFSA-N 272.476 6.452 0 1 CKAF in-vitro C=C/C(C)=C/C=C/C(C)=C/C=C1\C(C)=C[C@H](O)CC1(C)C 238751182 PMHZLBGLURRYNK-BZBYNNJDSA-N 284.443 5.285 0 1 CKAF CC(C)=C1[C@H]2CC/C(C)=C\CC/C(C)=C\C[C@]2(C)C[C@H]1O 33956216 SUZJDBFYIMMCPP-JXNUOUFJSA-N 288.475 5.567 0 1 CKAF CC(C)c1c(-c2ccc(Cl)cc2)[nH]c2cccc(F)c12 587632906 NJKWXADZRZLGFN-UHFFFAOYSA-N 287.765 5.751 0 1 CKAF Fc1ccc(/C=C\c2cc3ccccc3nc2Cl)cc1 653796427 QYFPOUWRZVTOCE-YVMONPNESA-N 283.733 5.198 0 1 CKAF CC(C)=CCC/C(C)=C/Cc1[nH]c2ccccc2c(=O)c1C 15120600 QFIWUNYGZZMAFG-NTCAYCPXSA-N 295.426 5.072 0 1 CKAF CCC1=C(c2ccccc2)[C@H](CC)c2cc(O)ccc21 26272044 IEKXERVASNFXGE-MRXNPFEDSA-N 264.368 5.220 0 1 CKAF C/C(=C/CCc1ccoc1)CC/C=C(/C)Cc1cc(C)co1 238785100 YEUWHVRYPPKJOO-DNRQYRRUSA-N 298.426 6.029 0 1 CKAF CC(C)[C@@H]1CC[C@@H]2[C@@H]3C=C[C@](C)(O)CC[C@]3(C)CC[C@]12C 2356398915 HXOMGFRYPSEBJF-YDETXVTLSA-N 290.491 5.192 0 1 CKAF CC1=CC=C([C@H](C)CCC=C(C)COC(=O)C(C)C)CC1 2356637883 JAABKYCBTCTCDQ-QGZVFWFLSA-N 290.447 5.215 0 1 CKAF CC(C)=CCC[C@H](C)[C@@H]1CC[C@H](C)[C@@]23[C@@H]([C@@H](C)C[C@H]2O)[C@@H]13 2356800387 PZVPIRPZIOOHRC-ANGMNYQQSA-N 290.491 5.048 0 1 CKAF CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=CCCC=C[C@H]1O 2356808523 YXFNDXHYJORSFN-GBESFXJTSA-N 276.464 5.423 0 1 CKAF CC/C=C/[C@H](CC)C[C@H](/C=C(\C=C\C(=O)O)CC)CC 14773711 MLIZDIZAMVPOLA-FSRDZUJSSA-N 278.436 5.372 0 1 CKAF Cc1c(-c2ccnc3[nH]ccc23)sc2ccc(Cl)cc12 49047867 LSIOINPQLQVCCG-UHFFFAOYSA-N 298.798 5.406 0 1 CKAF CC1=C2C[C@]3(C)C(=CC[C@H]3C(C)C)CC[C@H](C)[C@@H]2CC1 62611378 USSUVFXOPIVVBV-GALXQHASSA-N 272.476 6.142 0 1 CKAF in-vitro CC(C)=CCC[C@@H](C)[C@H]1/C=C/[C@@](C)(O)CC/C=C(\C)CC1 238765248 QJEFVGHQTVXCQD-YMEAXMDTSA-N 290.491 5.813 0 1 CKAF C[C@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@@]2(C)CCCC=C12 261169365 SPQYFKZBWJXPTC-UPGCNNHXSA-N 286.459 5.154 0 1 CKAF CCO[C@H]1CC[C@H](C)c2c1cc1occ(C)c1c2C 2356615649 JVIQHIOFHODENX-HZMBPMFUSA-N 258.361 5.025 0 1 CKAF CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=CCCC(C)=C[C@@H]1O 2356620362 OUVXRPFTQJMCGW-UFYCRDLUSA-N 290.491 5.813 0 1 CKAF Cc1ccc2[nH]c(-c3cc4c(s3)CC[C@@H](C)C4)nc2c1C 587033132 DLTMIYULEVMSNF-SNVBAGLBSA-N 296.439 5.033 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3ccc(Cl)cc3)c(C)c2c1 587641235 LLWCSXMKFBTGRG-GFCCVEGCSA-N 297.829 6.310 0 1 CKAF CCCCC=CCC=CCCCCCC=CCC(=O)OC 2356392464 CODULBOQXIJGGQ-UHFFFAOYSA-N 292.463 5.749 0 1 CKAF CCSC(=O)O[C@H](C)CC/C=C(\C)CC/C=C(/C)CC 27741703 MMMZETWGCORAJB-PGKFYGOBSA-N 298.492 6.128 0 1 CKAF CC1(C)C=Cc2c(ccc3oc4ccc(Cl)cc4c23)O1 66167080 HINFBXGPPDDCBE-UHFFFAOYSA-N 284.742 5.424 0 1 CKAF Cc1[nH]c2ccccc2c1/C=C/c1nccc2ccccc12 72139377 WHGKEODVGLEUOY-ZHACJKMWSA-N 284.362 5.195 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C(F)F)c(-c3ccccc3)c2c1 587639905 ALBBEFSNZLOAJM-LBPRGKRZSA-N 299.364 6.286 0 1 CKAF CC1(C)CCC(Cc2nc3cccc(C(C)(C)C)c3[nH]2)CC1 587961780 XGCLPLYOIUDHKD-UHFFFAOYSA-N 298.474 5.619 0 1 CKAF C=CC(C)=CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 2356667989 ZAZVCYBIABTSJR-PIKOESSRSA-N 290.491 5.502 0 1 CKAF CCCOC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)C 29309409 QZMCWCIXHFKGBP-DVAVMXAFSA-N 280.452 5.295 0 1 CKAF C[C@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12 36289429 SPQYFKZBWJXPTC-BFPQKVGOSA-N 286.459 5.154 0 1 CKAF CCCCNc1ccc(-c2cccc(Cl)c2Cl)cn1 45261029 GZCOADUJIGQWGB-UHFFFAOYSA-N 295.213 5.267 0 1 CKAF CC1=CC[C@]2(C)CC[C@]3(C)CCC(C)(C)CC3=C2CC1 2356326719 YOIRRAMAGAXTPB-UXHICEINSA-N 272.476 6.430 0 1 CKAF COc1cc(C)c(OC)c(C/C=C(\C)CCC=C(C)C)c1 15120591 QSRPGCXTLXTCGR-XNTDXEJSSA-N 288.431 5.247 0 1 CKAF CC1=C[C@H]2C(=C(C)CC[C@@]3(C)[C@@H](C(C)C)CC[C@H]23)CC1 85888892 PLSBHYZZYZXXND-NMLBUPMWSA-N 272.476 6.142 0 1 CKAF CC[C@H](C)c1nc2ccc(Sc3ccccc3)cc2[nH]1 587955045 FKHPQQHKVWUFBX-LBPRGKRZSA-N 282.412 5.228 0 1 CKAF CCCCC[C@H]1/C=C/C=C\CCCCCCCC(=O)O1 222358179 HTERFNUMHPQMKV-IRQZEAMPSA-N 278.436 5.335 0 1 CKAF Fc1c(-c2cc3c4c(cccc4n2)CC3)cccc1C1CC1 587210154 HKUUAYHHBZSPKM-UHFFFAOYSA-N 289.353 5.017 0 1 CKAF CC=C(C)C=CC[C@H](C)CCC=C(C)CCC=C(C)C 2356396991 CTWXWPULAJHYOJ-FQEVSTJZSA-N 274.492 7.008 0 1 CKAF O=C(O)c1ccc2c(C3CCCC3)c(-c3ccoc3)oc2c1 36350460 VVYCBGONBZRMSD-UHFFFAOYSA-N 296.322 5.049 0 1 CKAF CCCCC/C=C/C/C=C\C/C=C\C/C=C\C(=O)O 238762754 FNRXVXCSSFNMSP-QGDKPUJISA-N 262.393 5.046 0 1 CKAF CN(C/C=C/c1ccccc1)Cc1cccc2sccc12 28248864 NOGFTEBHILIUSA-RMKNXTFCSA-N 293.435 5.047 0 1 CKAF CC(C)=CCC[C@H](C)c1cnc2cccc3c2c1CC3 587214748 YDSWMBIUHRUYPX-AWEZNQCLSA-N 265.400 5.183 0 1 CKAF CC(=O)C[C@@H](C)CCCCCCC=Cc1ccccc1 2356455490 VYSYTNDAVSAEEI-KRWDZBQOSA-N 272.432 5.656 0 1 CKAF CC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 2356557044 XZJQZWIDAHFTHV-UXHICEINSA-N 280.540 7.392 0 1 CKAF CC(C)=CCC[C@H](C)[C@H]1CCC(C)=CCCC(C)=C[C@H]1O 2356620363 OUVXRPFTQJMCGW-XUVXKRRUSA-N 290.491 5.813 0 1 CKAF C[C@@H]1CC[C@]2(C)C=CCC[C@H]2[C@]1(C)/C=C(/O)c1ccoc1 253633629 JSZMMZPHZGDEKG-LIKIPXEZSA-N 286.415 5.587 0 1 CKAF CC1=CC[C@@H]2[C@@H](C(C)(C)O)CC[C@]2(C)CCC(C)=CCC1 2356476118 BBMJPWCIYMYAOH-NSHGMRRFSA-N 290.491 5.647 0 1 CKAF NCCCCCCCCCC/C=C\CCc1cccnc1 34045303 OGVSBHTVDNDHKI-CLFYSBASSA-N 288.479 5.040 0 1 CKAF Cc1cccc2c3c(ccc12)[C@@H]1CC(C)(C)CC[C@]1(C)CC3 85949654 XNUZTLDMVSWVBW-UNMCSNQZSA-N 292.466 6.394 0 1 CKAF Cc1c(-c2ccc(F)c(F)c2)[nH]c2cc(Cl)c(F)cc12 587629196 FTDABYGFZXFICN-UHFFFAOYSA-N 295.691 5.214 0 1 CKAF CC(=O)[C@H]1CC(CCC=C(C)C)=CC[C@@H]1c1ccccc1 1857644213 VKTFBYKPTCQDPZ-WOJBJXKFSA-N 282.427 5.442 0 1 CKAF COC(=O)C=C(C)CC[C@@H]1CCC[C@@H]2[C@@H](C)CCC[C@@]12C 2356625789 ZSKBFNZUYWDEOK-BMFAXAFESA-N 292.463 5.129 0 1 CKAF Cc1cc(C23CC4CC(CC(C4)C2)C3)nc2ccccc12 5930794 WOHFBVHVHYSETO-UHFFFAOYSA-N 277.411 5.011 0 1 CKAF CC[C@]1(C)CC[C@@H]2[C@H](CC[C@H]3C(C)(C)CCC[C@]32C)C1 263636611 GZHFBZCDMVGRTI-VROUVPMXSA-N 276.508 6.445 0 1 CKAF O=C1CCCCCCCC=CCCCCCCCCCO1 2356347676 LANZQBVDXQCJPX-UHFFFAOYSA-N 294.479 5.951 0 1 CKAF Cc1ccccc1-c1cc2c(c3c1ccn3C)[C@@H]1CC[C@@H]2O1 101870513 YRNZWFASQIWELG-ROUUACIJSA-N 289.378 5.060 0 1 CKAF CC(C)CCCCCC/C=C\CC/C=C\CCCC(=O)O 169621912 LHACCDYASDXWID-GRKGQFRWSA-N 294.479 6.131 0 1 CKAF CC/C(=C/c1nc2cc(F)cc(F)c2[nH]1)c1ccc(C)cc1 587968002 REYOJKXCOANAKO-WQLSENKSSA-N 298.336 5.100 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2cc3ccccc3cc2[nH]1 587968090 OUUGHGWIECEIRE-PTNGSMBKSA-N 290.410 5.866 0 1 CKAF CC1=C(CC[C@H](C)CCO)[C@]2(C)CCCC(C)(C)[C@H]2CC1 2356542571 XKPWXFGNKDNUCP-CVAIRZPRSA-N 292.507 5.728 0 1 CKAF CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=CC=CC(C)=C[C@@H]1O 2356799759 UUUUMWXDYGHTFY-UFYCRDLUSA-N 288.475 5.589 0 1 CKAF CC(C)c1ccc2c(c1O)CC[C@@H]1C(C)(C)CCC[C@@]21C 13302958 HOJWCCXHGGCJQV-XLIONFOSSA-N 286.459 5.546 0 1 CKAF CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1C[C@@H]1CC(=O)O 27867516 OQLXXDKUBBEITE-NJAQDFFVSA-N 288.431 5.292 0 1 CKAF C/C1=C/CC/C(C)=C/C[C@]2(C)CC=C(C(C)C)[C@H]2CC1 238766067 AVWWVFYVLUWTBQ-BNLRRXRESA-N 272.476 6.452 0 1 CKAF Cc1c(-c2ccc(Cl)cc2)[nH]c2c(C)cc(Cl)cc12 587624090 FABXEXGAXIITCT-UHFFFAOYSA-N 290.193 5.759 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C)c(N3CCC[C@H](C)C3)c2c1 587642823 OZHIYAQSJZOJNG-UONOGXRCSA-N 284.447 5.226 0 1 CKAF Cc1ccc(-c2csc(-c3ccc(C)c(C)c3)n2)cc1C 587920697 NGYKWJORZPCWNZ-UHFFFAOYSA-N 293.435 5.711 0 1 CKAF CC(C)=CCC[C@]1(C)CCC(C)=CCC[C@](C)(O)[C@H]2C[C@@H]21 2356525242 XHBYLTWMHLHXTG-HAGHYFMRSA-N 290.491 5.647 0 1 CKAF Oc1ccc2oc3ncc(Cl)c(-c4ccccc4)c3c2c1 14945867 ZIQWKLHPPBMFJB-UHFFFAOYSA-N 295.725 5.007 0 1 CKAF CC1(C)CCC[C@]2(C)[C@@H]([C@H](O)c3ccccc3)[C@H]3CC[C@@H]2[C@H]31 28645690 FGZVLGOUUPQOAB-PRRWTPNDSA-N 298.470 5.209 0 1 CKAF CC(C)C[C@@H](c1ccc(C(C)C)cc1)[C@H]1CCCCN1 35090526 OYPZJIHQZRPSNC-RBUKOAKNSA-N 273.464 5.082 0 1 CKAF in-vitro CC1=CCCC(C)(C)[C@H]1/C=C/[C@](C)(O)c1cc(C)ccc1C 49049932 XGDNJQKZPTUAIN-VPBAUWQKSA-N 298.470 5.450 0 1 CKAF CC(=C=C=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356312534 FETFIOVMJPGKBO-UHFFFAOYSA-N 282.427 5.505 0 1 CKAF CCCCC=CCC=CCCCCCCCCC(=O)O 2356426453 ZODRLJLUCBBQSJ-UHFFFAOYSA-N 280.452 5.885 0 1 CKAF CC(=CCO)CCC[C@H](C)CC[C@@H]1[C@H](C)CCCC1(C)C 2356567429 UDNYCQANCWSNDB-QXAKKESOSA-N 294.523 5.974 0 1 CKAF C[C@@H](CCc1ccccc1)n1c2ccccc2c2ccccc21 209757545 HMBXYPYYSYKYTE-KRWDZBQOSA-N 299.417 5.988 0 3 CKAF CC[C@@H](C)CCCCCCCCCCC[C@@H](C)C(=O)O 33820186 RAHRDOCUVSWWOA-IAGOWNOFSA-N 284.484 6.044 0 1 CKAF CC(C)=CCC/C(C)=C/CC/C(C)=C/CCSCCO 149198480 NWVDSCSZKPYCAE-VZRGJMDUSA-N 296.520 5.521 0 1 CKAF CN(C/C=C/[C@@H]1CC=CCC1)Cc1cccc2ccccc12 28249249 CWVXVZKHYMXQOQ-VEGGFIAOSA-N 291.438 5.184 0 1 CKAF CC(/C=C/C[C@H](C)CCCC(C)C)=C\C(=O)OC(C)(C)C 29307561 UGBISYRXKZNDAV-GQAAGPLYSA-N 294.479 5.683 0 1 CKAF C/C1=C/[C@@H](O)C/C(C)=C\C[C@]2(C)CCC(C(C)C)=C2CC1 169297054 JMABOHOFIQCYCW-CLXGJFBMSA-N 288.475 5.567 0 1 CKAF Cc1ccc(-c2csc(-c3c(C)cncc3C)n2)cc1C 587920282 HFAOQURKSBYKOW-UHFFFAOYSA-N 294.423 5.106 0 1 CKAF C[C@@H]1CCC[C@@H]([C@H]2NCCc3c(Cl)cc(Cl)cc32)C1 963108106 KSHVONQYSSDJIL-GLKRBJQHSA-N 298.257 5.007 0 1 CKAF CC1=CCC=C(C)CCC=C(C)CC[C@H](C(C)(C)O)C=C1 2356472768 IMLHXQUBNVNPGT-LJQANCHMSA-N 288.475 5.733 0 1 CKAF CCCCCC=CCCCC=CCCCC(=O)OC 2356689265 CVOJWAOWCBCTLL-UHFFFAOYSA-N 266.425 5.193 0 1 CKAF O=C(O)CCCCCCCCC1CCCCCC1 13415640 UQBKDOGXRBMFLK-UHFFFAOYSA-N 254.414 5.162 0 1 CKAF COc1ccc(-c2coc3ccc4ccccc4c23)cc1 28568588 FYCUJLPTLJQFOM-UHFFFAOYSA-N 274.319 5.262 0 1 CKAF Cc1ccc([C@@H](N/C2=N/CCCCCCC2)C2CC2)c(C)c1 39200575 ADZXZIPIVIRNIP-FQEVSTJZSA-N 298.474 5.097 0 1 CKAF CCCC(CCC)(Cc1ccc(O)cc1)c1ccc(O)cc1 45316079 LMRPSXZPWXBEQL-UHFFFAOYSA-N 298.426 5.179 0 1 CKAF c1cc2c3c(c4c(nc3c1)[C@H](C1CCCCC1)CCC4)CC2 587214515 BDICDNFYXBKOQZ-INIZCTEOSA-N 291.438 5.334 0 1 CKAF C/C(=C/c1nc2cc(C)c(C)cc2[nH]1)C1CCCCC1 587967494 KOKLJNGSQCVNTH-KAMYIIQDSA-N 268.404 5.163 0 1 CKAF CCC=CCC=CCC=CCCCCCCC(=O)OCC 2356393575 NGCPXVOCQWPSJA-UHFFFAOYSA-N 292.463 5.749 0 1 CKAF CC=CCCCCCCCCCCCOC(C)=O 2356652439 CRJBZFQLVNBSHX-UHFFFAOYSA-N 254.414 5.027 0 1 CKAF CC(C)=CCC[C@H](C)[C@@H]1CC[C@@]2(C)C=CC=C(C)[C@H]2[C@@H]1O 5497595 YUHUOUBGCGOZNO-AEEMCCEDSA-N 288.475 5.278 0 1 CKAF C(=C/c1ccc2[nH]ccc2c1)\c1ccc2ccccc2c1 28117151 UROOHFQQVCWJJR-AATRIKPKSA-N 269.347 5.492 0 1 CKAF CC(C)=CC/C=C(/C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 140485316 UXFQKJRWUYCKIP-KWKAWHFSSA-N 272.476 5.997 0 1 CKAF CC[C@H](C)CC[C@]1(C)[C@H](C)CC[C@@H]2[C@H]1CCCC2(C)C 263614885 XQXJJLJZFOECNK-VAVNGKDRSA-N 278.524 6.691 0 1 CKAF in-vitro CC[C@@H](C)c1ccc2[nH]c(-c3ccc(Cl)cc3)c(N)c2c1 587642867 WPXGIABLANZTOV-LLVKDONJSA-N 298.817 5.584 0 1 CKAF Cc1c2c(cc3occc13)[C@@]1(C)CCCC(C)(C)[C@H]1CC2 2356667826 QWTSMPKFTJSMFD-UYAOXDASSA-N 282.427 5.771 0 1 CKAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13CC(=O)[C@@](C)(CC[C@H]12)C3 5734499 PVGAAHIWPVFYJG-OPTDIUSFSA-N 288.475 5.378 0 1 CKAF CCCCC[C@H]1O[C@@H]1CCCCCCCCCCC(=O)O 28770334 AHXFZOAYPPCFEB-IAGOWNOFSA-N 298.467 5.320 0 1 CKAF C(=C\[C@H]1CCCN(CCC2CCCCC2)C1)\c1ccccc1 29326278 RWNKMTZPBWQHPR-DZFTYQQFSA-N 297.486 5.382 0 1 CKAF CC[C@@H](C)CC[C@H]1[C@@H](C)CC[C@H]2C(C)(C)CCC[C@]12C 49052497 LEWJAHURGICVRE-AISVETHESA-N 278.524 6.691 0 1 CKAF in-vitro CCCC[C@@H](C)CCCCCCCCC[C@H](C)CC 85643795 SHJISVVEHWFONS-RTBURBONSA-N 268.529 7.370 0 1 CKAF CCC[C@@H](C)CCCCCCCCCCC(=O)O 200945120 CUIYLSQWWZQCFB-OAHLLOKOSA-N 256.430 5.408 0 1 CKAF in-vitro CC[C@@H](C(=O)c1coc2ccc(Cl)cc12)c1ccccc1 587276755 UYBWKYZFXJPVTB-CQSZACIVSA-N 298.769 5.463 0 1 CKAF Clc1cccc(-c2csc(Cc3ccccc3)n2)c1 587921276 TVFWLAIHCQATDY-UHFFFAOYSA-N 285.799 5.054 0 1 CKAF CC/C=C\c1cc(C)ccc1/C(C)=C\C=C\C=C\CC(=O)O 36432541 NEWBSSHUUPIRNQ-BDPLXOTQSA-N 296.410 5.409 0 1 CKAF CC[C@H]1CC[C@H]2[C@@H]3[C@@H](C)Cc4cc(O)ccc4[C@H]3CC[C@]12C 66065847 MSUHBPSQCKGFIX-PRJVSEFOSA-N 298.470 5.521 0 1 CKAF C/C=C\C/C=C/CC/C=C\CCCCCCC(=O)O 238785554 UTYIFRLOYFDRJY-QWAINWHGSA-N 264.409 5.270 0 1 CKAF CC[C@H](C)CCC=CCC=CCCC=CCCCC(=O)O 2356508111 CBDCJUVYPOLINT-SFHVURJKSA-N 292.463 5.907 0 1 CKAF CC(=CCO)CC[C@@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C 2356756248 KPOGKOXAZMFZNM-WSTZPKSXSA-N 290.491 5.504 0 1 CKAF FC(F)(F)c1ccc(/C=C\c2ccc3ccccc3c2)cc1 43450328 GDOLQRGFTRQGCK-WAYWQWQTSA-N 298.307 6.029 0 1 CKAF CCCC[C@H](C)CCCCCCCCC[C@H](C)CC 85643803 SHJISVVEHWFONS-MOPGFXCFSA-N 268.529 7.370 0 1 CKAF C[C@@H]1CC[C@]23[C@@H](C[C@H](CC[C@H]2C)C3(C)C)[C@]2(C)CC(=O)[C@H]12 1857558540 DKOMKFLPFUSHKC-VUWNYDDJSA-N 288.475 5.090 0 1 CKAF CC(C)=CCC[C@H](C)[C@@H]1CC[C@H](C)[C@@]2(O)CCC(C)=C[C@@H]12 2356450804 JRNAGAYIOYMILR-HVTWWXFQSA-N 290.491 5.502 0 1 CKAF CC(C)C[C@@H]1CCC[C@H]([C@@H](C)c2ccc(C=O)cc2)C1 2356604144 UXTQTJHZZTYWIW-IEZWGBDMSA-N 272.432 5.455 0 1 CKAF CC(C)CCCCCCCC/C=C\CCCCCC(=O)O 14592575 GXUFWRIBHGDWJE-ALCCZGGFSA-N 296.495 6.355 0 1 CKAF CCCCCCNc1c2c(nc3ccccc13)CCCC2 40568389 BFDACJWRDWDPSF-UHFFFAOYSA-N 282.431 5.106 0 1 CKAF CCCCC/C=C\CCCCCCCCCCCC(=O)O 143290463 FQWSRDQVIFNBQE-SREVYHEPSA-N 296.495 6.499 0 1 CKAF C/C1=C/C=C(/C(C)C)CC/C(C)=C/CC/C(C)=C/CC1 147245275 UJUWZMUCEGGBOH-FAZZLAFVSA-N 272.476 6.762 0 1 CKAF O=C(CCCc1ccccc1)c1coc2ccc(Cl)cc12 587277046 ZTTOZXGWGNOVIV-UHFFFAOYSA-N 298.769 5.292 0 1 CKAF Oc1ccc2[nH]cc(-c3cccs3)c2c1-c1ccccc1 96018606 NORLCGZQCPEEMF-UHFFFAOYSA-N 291.375 5.269 0 3 CKAF Clc1ccc(Nc2n[nH]c3cc4ccccc4cc23)cc1 84652557 TYNOXLKOJLZGHQ-UHFFFAOYSA-N 293.757 5.113 0 1 CKAF CCCCCCCC[C@H](CCC1CCCC1)C(=O)O 100683880 URQOHQAHPCEBPT-MRXNPFEDSA-N 268.441 5.408 0 1 CKAF Clc1ccc(Nc2ccnc3[nH]c4ccccc4c23)cc1 103297554 WDVRZTDWJNHZTE-UHFFFAOYSA-N 293.757 5.113 0 1 CKAF Cc1[nH]c2c(C)cc(Cl)cc2c1-c1ccccc1Cl 587623442 HCZNJTHZGBVTOS-UHFFFAOYSA-N 290.193 5.759 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3c(F)cccc3F)c(C)c2c1 587641477 JGLOEUQQEIVYGZ-LLVKDONJSA-N 299.364 5.935 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2ccc(C(C)(C)C)cc2[nH]1 587966340 CJITWCFTDCLAEW-NTCAYCPXSA-N 296.458 6.010 0 1 CKAF CC(C)=CCC[C@H](C)[C@@H]1CC[C@H](C)[C@]2(O)CCC(C)=C[C@H]12 2356450806 JRNAGAYIOYMILR-WKWVNEEDSA-N 290.491 5.502 0 1 CKAF c1ccc(-c2c3c(nc4ccccc24)CCCCC3)cc1 34204236 UVGJBHCZAQTHPP-UHFFFAOYSA-N 273.379 5.171 0 1 CKAF CC1=CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]1CO 140267929 URRUSDHNWZECKY-ORZNMBHWSA-N 290.491 5.194 0 1 CKAF C[C@H]1C(=O)[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 238757499 WLPSBNSWPFRIPG-OQTPBVATSA-N 288.475 5.234 0 1 CKAF CC/C=C/CC1=C(C)Cc2c1nc1cccc3c1c2CC3 587215243 KCDCXOCJZQCGDM-SNAWJCMRSA-N 275.395 5.019 0 1 CKAF Cc1[nH]c2cc(F)ccc2c1-c1cc(Cl)ccc1Cl 587633111 SGPHBQLVAQXFBJ-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2ccc(C(C)(C)C)nc2[nH]1 587966276 BPVPGNNRVZAWRL-WYMLVPIESA-N 297.446 5.405 0 1 CKAF CC1=CC[C@@]23C[C@H]1C[C@@H]2CC[C@@H]1C(C)(C)CC(=O)C[C@]13C 2356381144 BCLFWSYURRBECE-DQIJQRSUSA-N 286.459 5.154 0 1 CKAF CC1=CC[C@]2(C)C[C@H](O)C(=C(C)C)[C@@H]2CCC(C)=CCC1 2356684528 SUZJDBFYIMMCPP-CMKODMSKSA-N 288.475 5.567 0 1 CKAF Cc1ccc(-c2oc(-c3ccc(C)cc3)c(C)c2C)cc1 168241711 GHARYEVCYZJBOO-UHFFFAOYSA-N 276.379 5.847 0 1 CKAF CC[C@H]1CC[C@@H]2[C@@](C)(CC[C@@H]3C(C)(C)CCC[C@@]32C)C1 238746872 KVVABTQWVOTBCR-NIMBFUQJSA-N 276.508 6.445 0 1 CKAF CCCCCC=CCC=CCC=CCC=CCCCCC 2356396186 CVBGPGIEPHKALM-UHFFFAOYSA-N 288.519 7.542 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2cc(C)c(Cl)cc2[nH]1 587968099 OXQOZWORHMXYDY-WQLSENKSSA-N 288.822 5.674 0 1 CKAF COc1ccccc1-c1cc2cc(Cl)cc(Cl)c2o1 1772587441 RASNCHJOPVBKSY-UHFFFAOYSA-N 293.149 5.415 0 1 CKAF CC(=O)[C@@H]1CCC=C(CCC=C(C)CCC=C(C)C)C1 2356452985 KLRAOQHDNKCTPN-LJQANCHMSA-N 274.448 5.775 0 1 CKAF CC(C)=CCc1ccc2[nH]cc(CC=C(C)C)c2c1 13378265 INIDEOMFSQHQLH-UHFFFAOYSA-N 253.389 5.185 0 1 CKAF CCCCCCc1nc(-c2ccc(CC(C)C)cc2)c[nH]1 27109441 DJDWXDSQUIVYCH-UHFFFAOYSA-N 284.447 5.398 0 1 CKAF in-vivo Clc1ccc(Oc2csc3ccccc23)cc1 34472457 ZZKYYFHKSWYHMB-UHFFFAOYSA-N 260.745 5.347 0 1 CKAF C/C1=C/C=C(\C(C)C)CC/C(C)=C\CC/C(C)=C\CC1 85884002 UJUWZMUCEGGBOH-CXDHOTJMSA-N 272.476 6.762 0 1 CKAF endogenous,in-man C/C1=C\CC[C@@H](C)[C@@H]2CC[C@]3(C)[C@@H](O)C=C(CC1)[C@H](C)[C@H]23 238753916 WQLGUNHDOLXGMJ-BLANZWKESA-N 288.475 5.112 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2ccc(Cl)cc2[nH]1 587967428 KATBJOOWOHFENU-FMIVXFBMSA-N 274.795 5.366 0 1 CKAF CCCCC(CCCC)c1cc2c3c(cccc3n1)CC2 587213824 LMARKYGSZBNHRX-UHFFFAOYSA-N 281.443 5.797 0 1 CKAF Cc1[nH]c2cc(F)ccc2c1-c1c(Cl)cccc1Cl 587632436 BVYAGYBJWOWCST-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF Cc1cc2c(cc1OCc1ccccc1)[nH]c1ccccc12 1772619698 WHISDXJZBYVDCS-UHFFFAOYSA-N 287.362 5.209 0 1 CKAF CC(C)=CCC[C@@]1(C)[C@H]2CCC(C)=CCCC(C)=C[C@@H]21 2356481307 KYKXKNMWODEXOJ-UFYCRDLUSA-N 272.476 6.452 0 1 CKAF CCC=C[C@@H](CC)CCC[C@@]1(CC)C=C(CC)C(=O)O1 2356695866 ZOVPLJJDPDLGND-QAPCUYQASA-N 278.436 5.191 0 1 CKAF CCC(C[C@H](C)C(=O)O)=C(c1ccccc1)c1ccccc1 45189446 FHJCCQOFMHARRW-HNNXBMFYSA-N 294.394 5.009 0 1 CKAF C=C/C(C)=C\CC[C@@H](C)CCC[C@@H](C)CCCC(C)C 85773664 HNTNJYMWJHGCBD-DWEUDFCVSA-N 278.524 7.168 0 1 CKAF CC1=C2C[C@@]3(C)CC[C@H](C(C)C)[C@@H]3CC[C@H](C)C2=CC1 136388864 XMKOZZYOXTVKCX-SOHDHNSJSA-N 272.476 6.142 0 1 CKAF CC[C@@H](C)CCCCCCC=CCCCCC(=O)O 2356311322 GGCNHOYDBKMNDI-MRXNPFEDSA-N 268.441 5.574 0 1 CKAF CC1=Nc2ccccc2/C1=C(/C)c1c(C)[nH]c2ccccc12 6232799 KQWYQZCESKLBIO-NDENLUEZSA-N 286.378 5.513 0 1 CKAF CCC/C=C\C/C=C/CCCCCCCC(=O)O 111954929 RVEKLXYYCHAMDF-KXKKYDSASA-N 252.398 5.104 0 1 CKAF CC1(C)C[C@H](N=O)c2ccc(-c3cccc(Cl)c3)cc21 169722311 FHMHITNCETVKNH-INIZCTEOSA-N 285.774 5.496 0 1 CKAF CCc1c(C)ccc2c1C(=O)C[C@H]1C(C)(C)CCC[C@]21C 238746026 PSLULZOEJJXWBH-FXAWDEMLSA-N 284.443 5.228 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2c(C)ccc(C)c2[nH]1 587967604 LTLDCLSCDNISGO-ACCUITESSA-N 268.404 5.329 0 1 CKAF CC(=O)[C@H]1CC(CCC=C(C)C)=CC[C@H]1c1ccccc1 1857644212 VKTFBYKPTCQDPZ-VQTJNVASSA-N 282.427 5.442 0 1 CKAF CC1=CCC=C(C)C[C@H](O)C=C(C)CC[C@@H](C(C)C)C=C1 2356497649 UISPGBUXWMMCCP-PMACEKPBSA-N 288.475 5.589 0 1 CKAF CC(/C=C/C[C@H](C)CCCC(C)C)=C\C(=O)OC(C)C 29315855 YYOGUMQRKLTAKS-UUWQBFSMSA-N 280.452 5.293 0 1 CKAF CC(C)[C@H]1CCC[C@H]2[C@@H]3[C@H](C)CCC[C@]3(C)CC[C@]21C 59779196 DKVPTVNYCBDANA-JWLCQNFESA-N 276.508 6.301 0 1 CKAF CC1=CCC[C@H](C)C=CC[C@]2(C)CC[C@H](C(C)(C)O)[C@@H]2C1 2356600693 VDMYWXAVFAZRCY-TXJVSEOTSA-N 290.491 5.502 0 1 CKAF CCCCC/C=C\[C@H](O)CCCCCCCCCC(=O)O 90427680 ONAMALXVRDKFRJ-IFCKCIONSA-N 298.467 5.079 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(Cc3ccc(F)cc3)c2c1 587640107 BXIGTRHWLINZSC-ZDUSSCGKSA-N 295.401 5.720 0 1 CKAF CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1ccccc1C 1911582632 XTIQMZUAPJUVGD-YEFHWUCQSA-N 296.498 6.957 0 1 CKAF CC(=CCO)CC[C@@H]1C(C)=CC[C@]2(C)[C@H]1CCCC2(C)C 2356500877 FFFJTXJWPXZCHV-WSTZPKSXSA-N 290.491 5.504 0 1 CKAF c1ccc(-c2[nH]c(-c3ccccc3)c3c2CCCC3)cc1 13835364 UPVCGINOYOTKTC-UHFFFAOYSA-N 273.379 5.228 0 1 CKAF c1ccc(-c2cc3ccccc3cc2-c2cccnc2)cc1 40836525 HQRBBJAQOBDPRL-UHFFFAOYSA-N 281.358 5.569 0 1 CKAF c1ccc(CNc2ccc(C3CCCCC3)cc2)cc1 473081252 BATXDEKDHIZGOI-UHFFFAOYSA-N 265.400 5.346 0 1 CKAF Cc1cc(C)c(C(=O)c2coc3ccc(Cl)cc23)c(C)c1 587275654 DBHGBXFAOJNQRK-UHFFFAOYSA-N 298.769 5.242 0 1 CKAF Fc1ccc2nc(/C=C/c3cccc4ccccc34)[nH]c2c1 587970172 ZIQCFBBXMLNWMH-DHZHZOJOSA-N 288.325 5.026 0 1 CKAF CC1=CC[C@@H]2C(C)(C)CC[C@]2(C)C=C2[C@H](C)CC[C@@H]2C1 2356388563 JZGOFJIAHJJJDK-QQTQMKHKSA-N 272.476 6.142 0 1 CKAF CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=CCCc2cocc21 2356568125 GMTKEPFGCNZLDV-HKUYNNGSSA-N 286.459 6.418 0 1 CKAF CC1=CCCC(C)=CCC[C@](C)(O)C=CC(C(C)C)=CC1 2356789718 DPKBPAWDGDDLNJ-FQEVSTJZSA-N 288.475 5.733 0 1 CKAF CC/C=C\C/C=C/C/C=C\CCCCCCCC(=O)O 13508538 DTOSIQBPPRVQHS-PCMISOECSA-N 278.436 5.661 0 1 CKAF in-vitro CC[C@H](C)CC[C@]1(C)[C@H]2CCCC(C)(C)[C@@H]2CC[C@H]1C 87520277 XQXJJLJZFOECNK-JAYZULETSA-N 278.524 6.691 0 1 CKAF in-vitro C/C1=C\C[C@@]2(C)CC=C(C(C)(C)O)[C@H]2CC/C(C)=C/CC1 238757416 FSJNSCXEWKRPRT-SZGOYFOPSA-N 288.475 5.567 0 1 CKAF Cc1cccc(Cc2nc(-c3cccc(Cl)c3)cs2)c1 587920432 KUXNBILUBJBVTQ-UHFFFAOYSA-N 299.826 5.363 0 1 CKAF CC(=O)[C@@H]1CC=C(CCC=C(C)C)C[C@@H]1c1ccccc1 1857630496 JNZWSDHBXKHKLJ-VQTJNVASSA-N 282.427 5.442 0 1 CKAF CCCCC[C@H](C)CCC[C@@H](C)C[C@H](C)CC(C)C 263614696 RLENBLIPUDEJMW-IPMKNSEASA-N 268.529 7.082 0 1 CKAF in-vitro Cc1ccccc1-c1ccc(Cc2nc3ccccc3[nH]2)cc1 587959946 STKLRBIOXWJMST-UHFFFAOYSA-N 298.389 5.129 0 1 CKAF Cn1c(-c2ccccc2)c2c(c1-c1ccccc1)CCCC2 1566264 WEROLDWTIDUANL-UHFFFAOYSA-N 287.406 5.238 0 1 CKAF C/C1=C\CC2=CC[C@@H](C(C)C)[C@]2(C)C[C@@H](O)/C(C)=C/CC1 14612840 CPCDVXPRDTVABD-ZNNUXXTPSA-N 288.475 5.423 0 1 CKAF Cc1[nH]c2cc(F)ccc2c1-c1ccc(C(F)(F)F)cc1 587634128 UCLBKHNTKDQNIN-UHFFFAOYSA-N 293.263 5.301 0 1 CKAF CCC=CCCCCCCCCC=CC1=C[C@@H](C)OC1=O 2356515971 HJMNNNZDNOMMTG-QGZVFWFLSA-N 290.447 5.501 0 1 CKAF C/C1=C\C=C(\C(C)C)CC[C@@]2(C)O[C@@H]2CC/C(C)=C/CC1 13384471 DTXHLWUSJGTDSH-RLFZEKDQSA-N 288.475 5.973 0 1 CKAF Clc1ccc([C@@H](CC2CCCC2)[C@H]2CCCCN2)cc1 35090432 IHBJHYKTBCSULK-QZTJIDSGSA-N 291.866 5.146 0 1 CKAF in-vitro C=C/C(C)=C\[C@H](C=C(C)C)C/C=C\c1ccc(OC)cc1 85954079 FNNVIJKTAGXPFS-WRCYPMINSA-N 282.427 5.813 0 1 CKAF endogenous,in-man CCC[C@H](C)CCCCCCCCCCCCC(=O)O 148781171 FSFWPQJOSZVBMA-KRWDZBQOSA-N 284.484 6.188 0 1 CKAF C/C1=C/[C@@H]2[C@@H](C(C)C)CC[C@@](C)(O)[C@@H]2CC/C(C)=C\CC1 198361264 VXMXVCBDKLZKAE-RFKILCLBSA-N 290.491 5.502 0 1 CKAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@H](O)[C@@]3(C)CC[C@]21C3 504481497 BLLVZMLLNFFOKV-ZPNQOMQUSA-N 290.491 5.170 0 1 CKAF biogenic c1ccc(CCCCC[C@@H]2COc3ccccc3C2)cc1 1772614624 ANKGMFQZEOHTIH-SFHVURJKSA-N 280.411 5.041 0 1 CKAF C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@H]1C 2356340199 JQPDOKGAOXSRJD-FXTJJVCJSA-N 272.476 5.997 0 1 CKAF CC[C@@H](C)CCCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 111344126 ZZEQNXPBKOFTBG-NJYVYQBISA-N 296.583 7.862 0 1 CKAF CCCC[C@H](C)CCCCCCCCCCCC(C)=O 138407449 FUVQABBYCOUMQQ-SFHVURJKSA-N 282.512 6.693 0 1 CKAF C=C/C(C)=C/C[C@H](C)/C=C(C)/C=C(C)\C=C\C=C/C(=O)O 169621901 SKOXKKRJJGFOTR-UYBOVOCXSA-N 286.415 5.235 0 1 CKAF C[C@H]1[C@H](C)CC[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)CCC[C@]12C 2356385279 VITLFESFCZRALP-ZHRPLEGYSA-N 276.508 6.301 0 1 CKAF CC(C)=CC=C[C@](C)(O)[C@H]1CC=C(C)CCC=C(C)CC1 2356786617 AZYREPBLIFHXMY-UXHICEINSA-N 288.475 5.733 0 1 CKAF CCCc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1 29061529 ILBQDZVPNAVUMD-UHFFFAOYSA-N 297.181 5.444 0 1 CKAF in-vivo Cc1ccc(-c2cc3ccccc3c(=S)o2)cc1 98083461 GDIPVPSCFMPMAH-UHFFFAOYSA-N 252.338 5.138 0 1 CKAF CC(C)=CCC[C@@H](C)[C@@H]1CC[C@@](C)(O)[C@@H]2CCC(C)=C[C@H]12 238758413 MEDDLWWQEUETQK-USYVTKNRSA-N 290.491 5.502 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3cnn(CC)c3C)c(C)c2c1 587642545 MIVDZRBVPVZQCC-LBPRGKRZSA-N 295.430 5.182 0 1 CKAF COc1ccc2c(=S)cc(-c3ccc(C)cc3)oc2c1 45357383 HJUOMZBCQPCXHZ-UHFFFAOYSA-N 282.364 5.146 0 1 CKAF in-vivo CCCC/C=C/c1nc2cc(Cl)c(Cl)cc2[nH]1 587965820 POURNCITUHUCRC-AATRIKPKSA-N 269.175 5.073 0 1 CKAF C/C(=C\c1nc2ccc3ncccc3c2[nH]1)C1CCCCC1 587967744 MDSQLWXLUBUSCE-OUKQBFOZSA-N 291.398 5.095 0 1 CKAF C[C@H]1CCC2=C(CCCC2(C)C)c2c1oc1ccc(O)cc21 15218305 LSPMJSWSYGOLFD-LBPRGKRZSA-N 296.410 5.999 0 1 CKAF CC/C=C/c1c(C)c2c(c3[nH]ccc13)[C@@H](C)C[C@H]2C 15273765 YGJOTNUEIJGQSG-JIVBQCDMSA-N 253.389 5.510 0 1 CKAF CCC(CC)CCCCCCCCCCCCC(=O)OC 238733955 CQJYYUDXGGWRCZ-UHFFFAOYSA-N 298.511 6.277 0 1 CKAF CC(C)=CCC[C@]1(C)CCC(C)=CCC[C@](C)(O)[C@@H]2C[C@H]21 2356525345 XHBYLTWMHLHXTG-WTGUMLROSA-N 290.491 5.647 0 1 CKAF CC1=CC=C(C(C)C)CCC(C)=CC[C@@H](O)C(C)=CCC1 2356604861 JHIFVFYVPOEFER-HXUWFJFHSA-N 288.475 5.733 0 1 CKAF CCCCC[C@H](C)CCC[C@H](C)C[C@@H](C)CC(C)C 59380444 RLENBLIPUDEJMW-FHWLQOOXSA-N 268.529 7.082 0 1 CKAF in-vitro CC(C)c1ccc(NCc2coc(-c3cccs3)n2)cc1 72103515 RAEJPXQUJYIGRP-UHFFFAOYSA-N 298.411 5.139 0 1 CKAF CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCN 140372035 YUZCVCCEDSJPQP-BTMZFSHUSA-N 281.509 5.098 0 1 CKAF Cc1ccc(-c2csc(CC3CCCC3)n2)cc1C 587920221 FOMPPOPDDZUDOI-UHFFFAOYSA-N 271.429 5.160 0 1 CKAF CCCCS[C@@H]1CCSc2c1ccc1ccccc21 5784178 YKURUWBKTOPJDP-MRXNPFEDSA-N 288.481 5.910 0 1 CKAF Cc1cc2c(C)c(C)sc2cc1Nc1ccccc1F 28384320 JWUAUQVFEMERNQ-UHFFFAOYSA-N 285.387 5.709 0 1 CKAF CC[C@H](C)CC[C@@H]1[C@H](C)CC[C@H]2C(C)(C)CCC[C@@]21C 59200430 LEWJAHURGICVRE-ILRSOXBSSA-N 278.524 6.691 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3cc(F)ccc3O)c(C)c2c1 587640494 DZCIOZQRLNUHSQ-LLVKDONJSA-N 297.373 5.502 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2ccc(Cl)cc2[nH]1 587967429 KATBJOOWOHFENU-XFXZXTDPSA-N 274.795 5.366 0 1 CKAF C[C@H]1C[C@@]23CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]4(C)[C@@H]2CC[C@@H]1C3 1857756153 CGRBKKMJGRCFHD-ZKQONJDBSA-N 290.491 5.026 0 1 CKAF CC(C)c1ccc2c(c1)[C@@H](O)C[C@H]1C(C)(C)CCC[C@]21C 13302890 JMYBTVXXLMTVKS-CMKODMSKSA-N 286.459 5.331 0 1 CKAF biogenic,in-vitro CC(C)=CCc1ccc2c(CC=C(C)C)c[nH]c2c1 13378288 NTGWNARXEPOAPV-UHFFFAOYSA-N 253.389 5.185 0 1 CKAF COC(=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 32223302 AQNNXEGYWCKFCQ-IAGOWNOFSA-N 284.484 5.599 0 1 CKAF CC(C)=CCC[C@H](C)[C@@H]1CC[C@H](C)[C@]23[C@H](O)C[C@H](C)[C@@H]2[C@@H]13 2356800388 PZVPIRPZIOOHRC-CATWKGBSSA-N 290.491 5.048 0 1 CKAF CCOC(=O)CCCCCCCCCC[C@@H]1C=CCC1 4211975 IXHZJQBOONNARJ-QGZVFWFLSA-N 280.452 5.417 0 1 CKAF biogenic CCC1=C(c2ccc(O)cc2)[C@@H](CC)c2ccccc21 26189988 PCIPOGYYJIRORF-HNNXBMFYSA-N 264.368 5.220 0 1 CKAF Oc1ccc2cc1Oc1ccc(cc1)CCCCCCC2 45391616 KVYIMYXRQHUJCY-UHFFFAOYSA-N 282.383 5.234 0 1 CKAF Fc1ccccc1CN1[CH]C=Cc2c1ccc1ccccc21 2356858696 OPNLZPPKRXELRH-UHFFFAOYSA-N 288.345 5.174 0 1 CKAF CCc1ccc2c(c1)c1ccccc1n2C1CCCCCC1 209757398 OFJDIWZOIIBZPT-UHFFFAOYSA-N 291.438 6.252 0 3 CKAF CCCCN(CCCC)CCOc1cccc2ccccc12 13776472 WZRQHWJXDADERL-UHFFFAOYSA-N 299.458 5.121 0 1 CKAF CCC/C=C/C/C=C/CCCCCCCC(=O)O 15273971 RVEKLXYYCHAMDF-AOSYACOCSA-N 252.398 5.104 0 1 CKAF CC1=C2CC[C@@H](C)CC/C=C(/C)[C@@H]3CC[C@](C)(C[C@@H]2O)[C@H]13 139398889 PJNOSQMCFHDMLC-MOEFAXRESA-N 288.475 5.256 0 1 CKAF CCCC/C=C\C/C=C\C/C=C\C=C/CCCC(=O)O 238780051 ZEVMIZQHKILAPM-GQVRNPEFSA-N 276.420 5.437 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@@H]1[C@@H](C)CC[C@H]12 2356461077 UXFQKJRWUYCKIP-VTYCOLDWSA-N 272.476 5.997 0 1 CKAF CC1=CCCC(C)=CC=C(C(C)C)CC[C@](C)(O)C=CC1 2356549716 IKAYUPWGOGMMCW-HXUWFJFHSA-N 288.475 5.733 0 1 CKAF CC(=CCO)CCC[C@H](C)CC[C@@H]1[C@@H](C)CCCC1(C)C 2356567432 UDNYCQANCWSNDB-YTQUADARSA-N 294.523 5.974 0 1 CKAF CC/C=C/C=C/C=C\C=C/CCCCCCCC(=O)O 5761854 IJTNSXPMYKJZPR-BEGPLMEHSA-N 276.420 5.437 0 1 CKAF in-vitro CC(C)CC/C=C\CCCCCCCCCCCC(=O)O 169621889 VZLBZMQNNQGVMW-BENRWUELSA-N 296.495 6.355 0 1 CKAF CC[C@@]1(C)C[C@@H]1c1nc2ccc(Oc3ccccc3)cc2[nH]1 586893909 ZUPPKRIXSAIQKQ-BEFAXECRSA-N 292.382 5.259 0 1 CKAF CCCCC[C@H]1C=C[C@H](CCCCCCC(=O)O)CC1 85493003 WQKPSJAENANRCM-IRXDYDNUSA-N 280.452 5.574 0 1 CKAF biogenic,in-vitro CC1(C)CC2=Nc3cc(Cl)ccc3SC2=C(O)C1 100640971 QZIVKBVZTKZHCY-UHFFFAOYSA-N 279.792 5.108 0 1 CKAF Cc1cc(C)c2[nH]c(C=C3C4CC5CC(C4)CC3C5)nc2c1 587965509 APFLNORNZBTZCN-UHFFFAOYSA-N 292.426 5.019 0 1 CKAF CC(C)c1ccc2c(c1)CC[C@H]1C(C)(C)C(=O)CC[C@]21C 13302874 ANVLVIISBTWDRN-FXAWDEMLSA-N 284.443 5.019 0 1 CKAF Cc1ccccc1-c1cc2c(c3c1ccn3C)[C@H]1CC[C@@H]2O1 72105130 YRNZWFASQIWELG-ZWKOTPCHSA-N 289.378 5.060 0 1 CKAF C[C@@H]1CC[C@H]2C[C@]3(C)CC[C@@H]4[C@H]3[C@@]1(CC[C@]4(C)O)C2(C)C 2356672636 RLFWGQVIKYIGGM-KOCLDHPWSA-N 290.491 5.026 0 1 CKAF CC(=CCO)CC[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@H]1C 2356715879 VHFDWNJLUATPID-YVWKXTFCSA-N 290.491 5.504 0 1 CKAF CN(C)c1ccc([C@H]2C=Cc3ccccc32)c2ccccc12 38142980 HMPVFPQEKVOMDZ-SFHVURJKSA-N 285.390 5.065 0 1 CKAF CC1(C)[C@H]2CC[C@]1(C)CN(CCC1CCCCCCC1)C2 26398674 QQAPZKSRSAJMRP-AZUAARDMSA-N 291.523 5.495 0 1 CKAF CCCCCC[C@H](C)CCCCC[C@@H](C)C(=O)O 33820183 HLHAXDABLHWXIR-LSDHHAIUSA-N 256.430 5.264 0 1 CKAF CC(=CCO)CCC1=C(C)CC[C@@H]2C(C)(C)CCC[C@]12C 2356416877 IOHVFDUBRDGOCE-UYAOXDASSA-N 290.491 5.648 0 1 CKAF C/C1=C/C[C@]2(C)CC=C(C(C)(C)O)[C@H]2CC/C(C)=C/CC1 169368481 FSJNSCXEWKRPRT-KPDWVVALSA-N 288.475 5.567 0 1 CKAF Cc1c(-c2cc(F)cc(F)c2)[nH]c2c(C)cc(Cl)cc12 587624170 FJJFWVGYOYJRBE-UHFFFAOYSA-N 291.728 5.383 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2cccc(Cl)c2[nH]1 587967086 GVRNLEHZZBKKKI-ZRDIBKRKSA-N 274.795 5.366 0 1 CKAF CCCCCC=CCCCCCCCCOC(C)=O 2356449274 HMLSEFMTRSQXGM-UHFFFAOYSA-N 268.441 5.417 0 1 CKAF C(=C1\C[C@H](c2ccccc2)c2ccccc21)\c1cccnc1 13610884 ADQBWRCDKUIPFI-DILWRCETSA-N 283.374 5.158 0 1 CKAF in-vivo CCCCC/C=C\CCCCCCCCCCC(N)=O 26578117 OGUCZFYSFZIOTN-SREVYHEPSA-N 281.484 5.509 0 1 CKAF CC(C)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 137035973 WXSCMSYFFCQGIS-UHFFFAOYSA-N 288.394 5.437 0 1 CKAF CCCN1c2ccccc2Sc2ccc(Cl)cc21 201912829 PDPYGLOOZZBBFF-UHFFFAOYSA-N 275.804 5.353 0 1 CKAF CC1=CC=C(C(C)C)CCC(C)=CCCC(CO)=CCC1 1857552438 XJSIBXGBYZWHNI-UHFFFAOYSA-N 288.475 5.734 0 1 CKAF CC(C)(/C=C/CCCC(=O)O)/C=C/c1ccc(Cl)cc1 3646471 MDCBZIPHGRGTOZ-HDWALOGQSA-N 292.806 5.191 0 1 CKAF CC[C@H](C)CCCCC/C=C\CC/C=C\CCCC(=O)O 169621911 RYYKVAYQZKMXOB-QPMLZJRFSA-N 294.479 6.131 0 1 CKAF CCc1oc2ccccc2c1-c1nc2ccc(Cl)cc2[nH]1 586904093 QQYOXCMMWFDUJJ-UHFFFAOYSA-N 296.757 5.192 0 1 CKAF C/C=C(\C)c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587099352 FNHVCDCOSYGEGK-UUILKARUSA-N 299.373 5.178 0 1 CKAF CC1(C)CC[C@@H]2c3ccccc3C[C@]3(C)CCC[C@@H]1[C@H]23 1857550061 PRICXUFYDCXKRB-XSYGEPLQSA-N 268.444 5.569 0 1 CKAF C/C1=C\C[C@@]2(C)CC[C@H](C(C)(C)O)[C@@H]2CC/C(C)=C/CC1 15146770 OEBBSSBZPLXOHC-JZTGRNQQSA-N 290.491 5.647 0 1 CKAF C/C1=C\[C@H](O)[C@H](CCCCC(C)C)CC/C(C)=C/CC1 238754967 SYFFPTUUSYNSBD-OKZBUUDZSA-N 278.480 5.647 0 1 CKAF CC1=CC[C@@H]2[C@H](C(C)C)CC(=O)[C@@]2(C)C=C2[C@H]1CC[C@H]2C 1857585846 RGKCEUJAXSZNIA-NWUOFUOCSA-N 286.459 5.176 0 1 CKAF CC(C)[C@@H]1CC[C@H]2[C@]34C[C@@H]3C[C@@](C)(O)C[C@@]4(C)CC[C@]12C 2356506727 OOBSPOPUAHRBMY-BKFJMFTRSA-N 290.491 5.026 0 1 CKAF C=CC(C)=CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)CCC[C@@]12C 2356683565 AAWKCAAKYFTATH-GGPKGHCWSA-N 272.476 6.308 0 1 CKAF Cc1c[nH]c2cccc(-c3cccc4ccccc34)c12 96018598 BWRSQMZMASIFQN-UHFFFAOYSA-N 257.336 5.297 0 3 CKAF Cn1ccc2c(-c3ccc(F)cc3)cc3c(c21)[C@H]1CC[C@H]3C1 102908764 QFXAQZWMWLGSSL-KBPBESRZSA-N 291.369 5.349 0 3 CKAF CC(C)=CC/C=C(/C)[C@@H]1CC[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@]12O 140485639 ABBBIIRUFWQHEW-KKOSVCOISA-N 288.475 5.112 0 1 CKAF C/C1=C/CC[C@@H](C)/C=C\[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CC1 169340283 DPKKEAURYKNYJG-IGNXHKEBSA-N 290.491 5.502 0 1 CKAF Cc1c(-c2ccc(C(C)C)cc2)nc2cccc3c2c1CC3 587214340 SDKSDNCLJOQFPY-UHFFFAOYSA-N 287.406 5.432 0 1 CKAF CS[C@H](c1ccccc1)c1c[nH]c2ccc(Cl)cc12 653730532 OJVUSIBWVPYUIY-MRXNPFEDSA-N 287.815 5.274 0 1 CKAF CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC1=CCOC1 2356332731 JJMJYXWBOKUIKH-VBSBHUPXSA-N 288.475 5.522 0 1 CKAF CC(C)c1csc(Nc2cccc3ccccc23)n1 33967371 UZYASSJTIRFKFN-UHFFFAOYSA-N 268.385 5.163 0 1 CKAF in-vivo CC1=C2C[C@@H]3CC[C@@H](C4CCCC4)[C@@]2(CC1)C3(C)C 85548346 DOXJOPGZLLLACH-TXPKVOOTSA-N 258.449 5.729 0 1 CKAF biogenic,in-vitro CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](C)(O)C3 14654137 FZSRMADKTOBCNT-URTLRTLISA-N 290.491 5.170 0 1 CKAF endogenous,in-man CC(C)CCC[C@@H](C)CCC[C@@H](C)N1CCCCC1 36351353 BCRHBIZBPIKPKE-QZTJIDSGSA-N 267.501 5.494 0 1 CKAF CCC(C[C@@H](C)C(=O)O)=C(c1ccccc1)c1ccccc1 45189444 FHJCCQOFMHARRW-OAHLLOKOSA-N 294.394 5.009 0 1 CKAF CCCCCCc1ccc(Oc2ccccc2C)c(O)c1 58632782 KSWHNTPMGZKIOB-UHFFFAOYSA-N 284.399 5.616 0 1 CKAF in-vitro CC(C)COC(=O)N1c2ccccc2C=Cc2ccccc21 103231517 KFEUUDIODWUIRG-UHFFFAOYSA-N 293.366 5.101 0 1 CKAF C/C1=C/C[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1 70454490 NRFCIVIXNGDQTL-ITLYIQLWSA-N 276.464 5.423 0 1 CKAF biogenic,in-vitro c1ccc2c(-c3nccc4c3[nH]c3ccccc34)cccc2c1 226274664 BGGNLJJRFYQTBY-UHFFFAOYSA-N 294.357 5.536 0 1 CKAF Fc1cccc2nc(/C=C\c3cccc4ccccc34)[nH]c12 587966925 FLDWKRXUCOQGHL-QXMHVHEDSA-N 288.325 5.026 0 1 CKAF CC[C@H](C)CCCCC=CCCCCCCCO 2356387373 QRFJDYPDABYWFH-KRWDZBQOSA-N 254.458 5.482 0 1 CKAF CC1=CCC2=CC[C@H](C(C)C)[C@@]2(C)C[C@H](O)C(C)=CCC1 2356488892 CPCDVXPRDTVABD-AABGKKOBSA-N 288.475 5.423 0 1 CKAF Cc1ccc(-c2ccc3occ(-c4ccncc4)c3c2)o1 45317856 FHOAAPMUJABWIL-UHFFFAOYSA-N 275.307 5.063 0 1 CKAF O=C(O)CCCCCCC/C=C\CCCCCCF 169621978 RDQBKFIOEQYUSG-IWQZZHSRSA-N 272.404 5.278 0 1 CKAF C/C1=C/C=C(/C(C)C)CC/C(C)=C/[C@H](O)C/C(C)=C/CC1 195078711 KVHBSIOULHEOHZ-UMEVKXPOSA-N 288.475 5.733 0 1 CKAF CC(C)CCCCCCCCCC/C=C\C(=O)O 207063164 WTXXSZUATXIAJO-OWBHPGMISA-N 254.414 5.184 0 1 CKAF in-vitro C/C=C/c1ccc(OC)c([C@@H](C)Cc2ccc(OC)cc2)c1 238775761 MHBJCSAUXJKKFO-NFAHFFEMSA-N 296.410 5.083 0 1 CKAF CCCCCC[C@H](C)CCCCCC=CCCCC(=O)O 2356307335 RZCYZEVNOJGKDD-SFHVURJKSA-N 296.495 6.355 0 1 CKAF CC(C)(O)/C1=C/C=C\CCCCCCCCCC1 17257180 ZGSAVJYRIRRUMZ-OMGSKEOWSA-N 250.426 5.155 0 1 CKAF COc1ccc(Nc2cccc3c(C)c(C)sc23)cc1 28713597 YEEHZKFKDTWHRQ-UHFFFAOYSA-N 283.396 5.270 0 1 CKAF CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCO 29413145 XEFQCLXNSJBVNZ-QKXOVSGLSA-N 250.426 5.178 0 1 CKAF CC(C)CC[C@H](c1ccc(Cl)cc1)[C@H]1CCCCN1 35090418 XANSRGJYZPYJFY-IAGOWNOFSA-N 279.855 5.002 0 1 CKAF in-vitro CC1=C[C@H]2[C@@H](CC1)C[C@](C)(O)C[C@@]1(C)[C@@H](C(C)C)CC[C@H]21 59779203 QOYFRUFHTPXBBI-GTYQWKCWSA-N 290.491 5.192 0 1 CKAF C[C@H]1C(=O)[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@H]2CC[C@@H]1C3 95912626 WLPSBNSWPFRIPG-LYYPEUCTSA-N 288.475 5.234 0 1 CKAF biogenic,in-vitro COc1ccc(/C=C/c2ccc3ccccc3c2)cc1F 28116592 FKLMYLLDRNAARN-VOTSOKGWSA-N 278.326 5.158 0 1 CKAF C=C/C(C)=C/C[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 33939446 ZAZVCYBIABTSJR-IJAKKBSMSA-N 290.491 5.502 0 1 CKAF biogenic CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C[C@@H](CC[C@H]21)[C@](C)(O)C3 100080945 FZSRMADKTOBCNT-IVPKFJTLSA-N 290.491 5.170 0 1 CKAF in-vitro Cc1ccc(F)c(-c2cc3c4c(cccc4n2)CC3)c1Cl 587210062 CPRHAAFUSAALHJ-UHFFFAOYSA-N 297.760 5.101 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2cccc(C(C)(C)C)c2[nH]1 587968192 PTMOKZAZMYOVJG-FYWRMAATSA-N 296.458 6.010 0 1 CKAF C/C(=C\c1nc2ccc(OC(C)C)cc2[nH]1)C1CCCCC1 587968548 RVEXPPNLBNENCZ-SDNWHVSQSA-N 298.430 5.334 0 1 CKAF CC(C=C[C@H]1C(C)=CCCC1(C)C)=CC=CC(C)=CCO 2356533425 DPRNENKPXAZQBI-IBGZPJMESA-N 286.459 5.366 0 1 CKAF C[C@@H](c1ccc(C=O)cc1)[C@H]1CCCC2(CCCC2)C1 2356597998 BKAOJGZGQSAPBV-YJBOKZPZSA-N 270.416 5.353 0 1 CKAF CCC=CCC=CCC=CCC=CCCC(=O)CC 2356799922 PLWPFFALDLLOBP-UHFFFAOYSA-N 260.421 5.551 0 1 CKAF CC[C@@H](c1ccc(O)cc1)[C@H](CC)[C@H](C)c1ccc(O)cc1 1481730 DUTFBSAKKUNBAL-XMCHAPAWSA-N 298.426 5.421 0 1 CKAF CCCCC/C=C/CCCCC/C=C/CCCC(=O)O 33820295 BTAPSSPXWIGXBH-ZGDGPSKSSA-N 280.452 5.885 0 1 CKAF C[C@H]1CC=C[C@@]2(CCC[C@@H]3CCC4(CCCC4)C[C@@H]32)C1 85543657 ZCVDPHAWNHYDHU-HLNWXESRSA-N 272.476 6.120 0 1 CKAF biogenic,in-vitro C1=C[C@@H]2CC[C@@H]1c1c(-c3ccccc3)[nH]c(-c3ccccc3)c12 100869657 QYRYFRYBDCRFLV-HZPDHXFCSA-N 297.401 5.880 0 1 CKAF CCCCCCc1ccc(C2SCCS2)cc1 1772638719 YJQDJEZSXQAPDK-UHFFFAOYSA-N 266.475 5.288 0 1 CKAF C[C@@H]1C[C@@]23CC[C@@H]4[C@](C)(CO)CCC[C@]4(C)[C@H]2CC[C@H]1C3 2356541768 YNHXWZNOUUQLCY-MXURRZRCSA-N 290.491 5.028 0 1 CKAF CC(C)=CCC/C(C)=C/CO[C@H]1C[C@@H](C)CCC1=C(C)C 17222571 ROFKYURWCRTDMY-PUKKJSDOSA-N 290.491 6.221 0 1 CKAF CCNC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C 26393778 OFGVSIKSUXKQQH-IUBLYSDUSA-N 293.451 5.152 0 1 CKAF CC(=O)C[C@H](C)CCCCCCCCc1ccccc1 49046464 DWMAFMLDJMKIHB-QGZVFWFLSA-N 274.448 5.575 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C)c(-c3ccc(F)cc3)c2c1 587640394 CSHUOLAOGYRMSC-GFCCVEGCSA-N 281.374 5.796 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C)CC(=O)[C@H](C)CC[C@@H]12 2356569929 UGBNGEGMTBRTSC-DOADOZAASA-N 288.475 5.711 0 1 CKAF COc1cccc2c(Cl)cc(/C=C/c3ccccc3)nc12 45337765 PGCQBTBIXLBCLF-ZHACJKMWSA-N 295.769 5.067 0 1 CKAF CC(C)CCC/C=C\CCCCCCCCC(=O)O 169621916 RXCFIHNEQCDEAU-VURMDHGXSA-N 268.441 5.574 0 1 CKAF Cc1cc(-c2cccc3oc4ccccc4c23)cc(C)c1O 1772614128 FUQNEGQYKCIIFY-UHFFFAOYSA-N 288.346 5.575 0 1 CKAF C/C1=C/CC[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1 33830950 YAPXSYXFLHDPCK-PBHTYFKMSA-N 290.491 5.813 0 1 CKAF biogenic,in-vitro CCCCCC[C@H](C)CCCCCCCCCO 38418993 VWIYQXVJELWBLM-KRWDZBQOSA-N 256.474 5.706 0 1 CKAF Cc1ccc(-c2cc(=S)c3ccc(C)cc3o2)cc1 45351303 LDIMKSQQZFWQLA-UHFFFAOYSA-N 266.365 5.446 0 1 CKAF in-vivo C1=C[C@H]2CC[C@H]1c1c(-c3ccccc3)[nH]c(-c3ccccc3)c12 100869655 QYRYFRYBDCRFLV-HOTGVXAUSA-N 297.401 5.880 0 1 CKAF CC(C)=CCC[C@@H](C)[C@@H]1CC[C@](C)(O)[C@@H]2CCC(C)=C[C@@H]12 140429146 MEDDLWWQEUETQK-CXQPBAHBSA-N 290.491 5.502 0 1 CKAF C[C@@H]1CC[C@H]2C[C@H]3[C@]4(C)CC[C@@H]4[C@](C)(O)CC[C@]31C2(C)C 238786151 ZJOCDGPZPWKJOO-DZAVYMGKSA-N 290.491 5.026 0 1 CKAF Cc1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1C 587921227 SASKVLRXKNLXBM-UHFFFAOYSA-N 299.826 5.747 0 1 CKAF CC(C)CCCCCCCC=CCCCC(=O)O 2356312799 LLPIORNGAIETEI-UHFFFAOYSA-N 254.414 5.184 0 1 CKAF CCC=CCCCCC=CCCCCCCCC(=O)OC 2356347380 OTROKOXHZSGHEN-UHFFFAOYSA-N 294.479 5.973 0 1 CKAF CC1=CC[C@]2(C)CC[C@@]3(C)CCC(C)(C)CC3=C2CC1 2356326721 YOIRRAMAGAXTPB-WOJBJXKFSA-N 272.476 6.430 0 1 CKAF CC(C)=CCC[C@]1(C)[C@@H](CO)CC2=CCCC(C)(C)[C@@]21C 13361048 ZOEKHZKDHHUENY-MISYRCLQSA-N 290.491 5.504 0 1 CKAF C[C@H](CCO)CC[C@@]1(C)C2=C(CC[C@@H]1C)C(C)(C)CCC2 53293674 WMHZFLWHXAUKJG-TWOQFEAHSA-N 292.507 5.728 0 1 CKAF C=C/C(C)=C/C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 238740791 ZAZVCYBIABTSJR-CUBBRAERSA-N 290.491 5.502 0 1 CKAF CCC[C@@]1(C(C)C)NCCc2cccc(-c3ccccc3)c21 962666471 JYTAQRXNEFTNEJ-NRFANRHFSA-N 293.454 5.151 0 1 CKAF CC1=CC[C@H]2[C@@H]3[C@H](C(C)C)CC[C@@H](C)[C@@]34CC[C@@]2(C)[C@@H]14 2356326661 XZXQKVKQRPCDPA-QXLLWITBSA-N 272.476 5.687 0 1 CKAF CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCC1=CCOC1 2356332728 JJMJYXWBOKUIKH-AFYVEPGGSA-N 288.475 5.522 0 1 CKAF O=C(CC1CCCCC1)Nc1cccc(-c2ccccc2)c1 70463156 BXTBQMUHOBZETR-UHFFFAOYSA-N 293.410 5.263 0 1 CKAF CCCCCC(=Cc1ccccc1)COC(=O)CC(C)C 2356319622 RNKTVAMGERKTEZ-UHFFFAOYSA-N 288.431 5.240 0 1 CKAF C/C(=C\CO)CC[C@H](C)CCC[C@H](C)CCCC(C)C 3978631 VNYGDSNUPVEJKI-IWBCJCCCSA-N 282.512 5.974 0 3 CKAF in-vitro C/C1=C\CC/C(C)=C/[C@@H]2[C@H](CC/C(C)=C/CC1)C2(C)C 100067071 ZJMVJDFTNPZVMB-UNUVTCOTSA-N 272.476 6.452 0 1 CKAF biogenic,in-vitro Cc1cc(C)c(Nc2cccc(Br)c2)c(C)c1 653831317 NLWUSLOFNWJNHX-UHFFFAOYSA-N 290.204 5.118 0 1 CKAF CC=Cc1ccc2oc(-c3ccc(O)cc3)c(C)c2c1 2356576012 KNFUWJAIDVAYOV-UHFFFAOYSA-N 264.324 5.147 0 1 CKAF CCCCCc1cccc2[nH]cc(-c3ccccc3)c12 96018581 AECCIERUSWVYFH-UHFFFAOYSA-N 263.384 5.568 0 3 CKAF CC(/C=C/C[C@@H](C)CCCC(C)C)=C\C(=O)OC(C)(C)C 29307567 UGBISYRXKZNDAV-FKIQMRHJSA-N 294.479 5.683 0 1 CKAF CC(C)=CCC[C@@H](C)[C@H]1CC/C(C)=C/CCc2cocc21 140443447 GMTKEPFGCNZLDV-YBFUFRCZSA-N 286.459 6.418 0 1 CKAF CC(C)[C@@H]1c2ccccc2-c2nc3cccc4c3c(c21)CC4 587214454 AMVJLGJTTKSCLG-GOSISDBHSA-N 285.390 5.102 0 1 CKAF C/C(=C\c1nc2ccc(C(C)(C)C)cc2[nH]1)C1CCCCC1 587969588 ZZEOLOHJIRSEDJ-WYMLVPIESA-N 296.458 5.844 0 1 CKAF CC(C)=C[C@@H]1C=C(C)[C@@H]2CC[C@H](C)[C@@]23CCC(C)=C[C@@H]13 2356459289 GTRREZWKDFADOO-WPVAHCMFSA-N 270.460 5.918 0 1 CKAF CCCCC[C@@H](O)/C=C/CCCCCCCCCC(=O)O 36430530 KGXOGOBIBIIEAW-OKACTXMXSA-N 298.467 5.079 0 1 CKAF CC(C)CC1S[C@@H](CC(C)C)N[C@@H](CC(C)C)S1 66331977 RQGPQWUKHADVPF-YIONKMFJSA-N 289.554 5.173 0 1 CKAF endogenous,in-man CCC/C=C\C=C\C=C/CCCCCCCCC(=O)O 169621927 PGJFZEZVGMGXJZ-AOXGSFFOSA-N 278.436 5.661 0 1 CKAF CC/C(C)=C(/N)c1c(C)[nH]c2ccc([C@H](C)CC)cc12 587643823 XOGDKICZEAZURJ-UCXYNXEWSA-N 270.420 5.090 0 1 CKAF Cc1nc2ccc(C(C)C)cc2cc1-c1ccccc1 653871635 MVJYCRLQJIPFDU-UHFFFAOYSA-N 261.368 5.334 0 1 CKAF CC(C)c1cc2c(cc1O)C1=CCCCC(C)(C)[C@H]1CC2 2356426269 SCVZUXHKKUQLJW-SFHVURJKSA-N 284.443 5.672 0 1 CKAF CC1=CC=C2C[C@@H](CCC(C)=CCC1)[C@H](C)CC2(C)C 2356664138 KEXGHFIKKXIZNJ-QZTJIDSGSA-N 272.476 6.452 0 1 CKAF Cc1c(O)c([C@@H]2C=CCCC2)cc([C@@H]2C=CCCC2)c1O 49808072 XUNBDQOEABPODR-HUUCEWRRSA-N 284.399 5.054 0 1 CKAF Cc1cc(-c2cc3c4c(cccc4n2)CC3)c(F)cc1Cl 587210356 PTEXKAYQEVWEEZ-UHFFFAOYSA-N 297.760 5.101 0 1 CKAF CC(C)(C)c1ccc(-c2cncn2C2CCCCC2)cc1 1911583188 GCYMXWCJWOIGLL-UHFFFAOYSA-N 282.431 5.353 0 1 CKAF CC[C@H](C)CC[C@]1(C)C2=CCC[C@H](C)[C@]2(C)[C@H](O)C[C@H]1C 2356737571 DQZAHRZEFPFGIR-WZLKLWACSA-N 292.507 5.582 0 1 CKAF CCCC[C@H](C)CCCCCCCCCCCCC(=O)O 33822067 GPKDRERYNCVANL-SFHVURJKSA-N 298.511 6.579 0 1 CKAF CC(C)=C1[C@H]2CC/C(C)=C/CC/C(C)=C/C[C@]2(C)C[C@H]1O 40860580 SUZJDBFYIMMCPP-UURRLYPDSA-N 288.475 5.567 0 1 CKAF CCC(C)(C)c1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cc1 586880147 DBSPCAPXYGUAEH-UHFFFAOYSA-N 292.426 5.534 0 1 CKAF CC[C@H](C)CCCCCCCCCCCCCO 33820524 WQBUQCSTGAHNSM-KRWDZBQOSA-N 256.474 5.706 0 1 CKAF in-vitro CC12C[C@H]3CC(N4CCCCC4)(C[C@@H](C1)c1ccccc13)C2 73224715 LOOBBIDROCWPQO-AGXSTUJCSA-N 295.470 5.076 0 1 CKAF CCCCCc1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 2526886 MRLLOLSGDYQJHB-RBUKOAKNSA-N 298.470 6.030 0 1 CKAF CC(C)=CCc1c(C)c(O)cc2oc3cc(C)cc(O)c3c12 13485099 OLWSAVIJDODJOF-UHFFFAOYSA-N 296.366 5.123 0 1 CKAF CC(C)(C)C[C@H](c1ccc(Cl)cc1)[C@H]1CCCCN1 35090426 DLVMQSXQUZPAKP-HZPDHXFCSA-N 279.855 5.002 0 1 CKAF CC[C@]1(C)CC[C@]2(C)[C@H](CC[C@@H]3[C@H]2CCCC3(C)C)C1 64624096 CZEZFPXHDTYEBI-UNNPPQAFSA-N 276.508 6.445 0 1 CKAF in-vitro CC(C)=CCC[C@@H](C)[C@@H]1CC/C(C)=C/CC/C(C)=C/[C@@H]1O 140419951 OUVXRPFTQJMCGW-MAITWHTASA-N 290.491 5.813 0 1 CKAF CC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OCC 238767540 NGCPXVOCQWPSJA-XSHSMGBESA-N 292.463 5.749 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(CCC(F)(F)F)c2c1 587640169 FJOUAIVWHZRKMW-JTQLQIEISA-N 283.337 5.485 0 1 CKAF CC=Cc1ccc2oc(-c3ccc(OC)cc3)cc2c1 2356741432 LCFUYKXYGSJBDG-UHFFFAOYSA-N 264.324 5.142 0 1 CKAF C/C1=C/CC[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C\CC1 13384871 YAPXSYXFLHDPCK-LLVUBPSGSA-N 290.491 5.813 0 1 CKAF CCC[C@H](C)CCCCCCCCCCCCCC(=O)O 33820271 CAQXMMYLDYPGTB-SFHVURJKSA-N 298.511 6.579 0 1 CKAF CCCCC/C=C\C/C=C\CCCC/C=C/CC(=O)O 33820304 FEWFGHQMEYATJR-XTEDJDMISA-N 278.436 5.661 0 1 CKAF CCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 59549169 GATCEMOYCMSXRC-BSEOOTKBSA-N 274.492 7.152 0 1 CKAF in-vitro CC(=O)OCC=C(C)CCC[C@@H](C)CCC=C(C)C 2356416529 WQEUVUMCUDVKRF-HNNXBMFYSA-N 266.425 5.049 0 1 CKAF COC(CCC=C(C)CCC1=C(C)CCCC1(C)C)OC 2356637309 OSEDSPGTOFVPAD-UHFFFAOYSA-N 294.479 5.639 0 1 CKAF CC(C)(C)Oc1ccc2c(c1)C=CC1(CCCCC1)N2 28090779 CIOVEICOELECME-UHFFFAOYSA-N 271.404 5.006 0 1 CKAF C/C1=C/C[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC/C(C)=C\CC1 169340269 RVTWKSHZFSEJRD-HVMXQDFTSA-N 290.491 5.647 0 1 CKAF Nc1ccc(-c2c(-c3ccccc3)[nH]c3ccccc23)cc1 210974698 REXKMJMONBCRCD-UHFFFAOYSA-N 284.362 5.084 0 1 CKAF CC(C)CCCCCC=CCC=CCCCCC(=O)O 2356644257 YUHICVAXAPACQN-UHFFFAOYSA-N 280.452 5.740 0 1 CKAF C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@@]23Oc2ccccc2C[C@@]13C 2356669157 OZSAHRXVIHCZIQ-DPDLHNOKSA-N 298.470 5.623 0 1 CKAF CC(C)C1=CC2=CC[C@H]3[C@@](C)(CO)CCC[C@@]3(C)[C@@H]2CC1 14410364 GQRUHVMVWNKUFW-WCIQWLHISA-N 288.475 5.114 0 1 CKAF endogenous,in-man C=C1C=C2CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 26738177 ZCWJOLNRFYBZJQ-YSDSKTICSA-N 284.443 5.075 0 1 CKAF C[C@@H](O)CCCCCC/C=C\CCCCCCCC(=O)O 33822273 UMIZOHMCQYCZRX-BAHPRDJBSA-N 298.467 5.079 0 1 CKAF Cc1occc1C(=O)Nc1ccsc1[C@@H](C)CC(C)C 103200436 KNOXHNVYTMHABV-NSHDSACASA-N 291.416 5.051 0 1 CKAF CCC[C@@H](C)CCCCCCCCC[C@H](C)CC 148613865 XDFBSNGOKYBOTG-QZTJIDSGSA-N 254.502 6.980 0 1 CKAF C[C@@H]1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@H]2CC[C@@H]1C3 238739927 IVZWRQBQDVHDNG-QHLWVNNFSA-N 274.492 6.055 0 1 CKAF Cc1[nH]c2ccc(F)c(Cl)c2c1-c1ccc(F)cc1 587630808 PZAHRKFIMONRLI-UHFFFAOYSA-N 277.701 5.075 0 1 CKAF Clc1cccc(-c2csc(C3CCCC3)n2)c1 587921296 TYCADDFZDDAHKP-UHFFFAOYSA-N 263.793 5.121 0 1 CKAF CC1=CCC=C(C)CCC=C(C)CC[C@@H](C(C)(C)O)C=C1 2356472767 IMLHXQUBNVNPGT-IBGZPJMESA-N 288.475 5.733 0 1 CKAF CC(C)=C/C=C/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO 14654448 OTYIYOOKHMFXBC-UBZGHHIISA-N 288.475 5.900 0 1 CKAF biogenic,in-vitro CC(C)=C1CC[C@@H](C)c2c1nc1cccc3c1c2CC3 587214870 FBXJWKGSNHFEAY-GFCCVEGCSA-N 263.384 5.024 0 1 CKAF Cc1[nH]c2cc(F)ccc2c1-c1cc(Cl)cc(Cl)c1 587632886 MDAMWDZWMBJSIE-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C)c(CC(F)(F)F)c2c1 587643071 YOIPYEJZKGUEFI-SECBINFHSA-N 269.310 5.095 0 1 CKAF CCCC[C@H](O)C=CCCCCCCCCCCC(=O)O 2356549207 VHQSNGBMILZKKF-KRWDZBQOSA-N 298.467 5.079 0 1 CKAF CC1=CC[C@]2(C)CCC(C(C)C)=C2CCC(C)=CCC1 2356685944 MCSCRBZMKVBNJL-HXUWFJFHSA-N 272.476 6.596 0 1 CKAF CCCCCC[C@H]1CC[C@@H](CCCCCCCC(=O)O)O1 14439176 AQIVDANQKWQSRX-DLBZAZTESA-N 298.467 5.320 0 1 CKAF endogenous,in-man CCCCC/C=C/CC[C@H](O)CCCCCCCC(=O)O 33822270 BNZYDQIAPCVNAT-JKNJVXJCSA-N 298.467 5.079 0 1 CKAF Cc1ccc(-c2nc(C)c(C)[nH]2)cc1-c1c(C)cccc1C 45357323 GUKFGWOTOGKVNX-UHFFFAOYSA-N 290.410 5.286 0 1 CKAF CCCCCC[C@H](C)CCC[C@H](C)CCCCCC 85643827 GGYJTGMZQZYIOE-KDURUIRLSA-N 268.529 7.370 0 1 CKAF Cc1ccc2[nH]c3c(C=CC(C)C)cc(C)cc3c2c1 2356674578 NKFUWPLVRXOQJH-UHFFFAOYSA-N 263.384 5.607 0 1 CKAF CC(=O)[C@@H]1CC[C@@H]2/C(=C/C=C3CCCCC3)CCC[C@@]21C 26647028 GSJFQHGYENAOBD-NPSSCVQUSA-N 286.459 5.609 0 1 CKAF Clc1ccc(CC2=Cc3cc(Cl)ccc3OC2)cc1 43021577 ATQOIMSLVRUTFC-UHFFFAOYSA-N 291.177 5.012 0 1 CKAF [C-]#[N+]c1ccccc1/C=C(\CC)c1ccc(OC)cc1 473117267 YCBAKWLPBNWNCW-BUHFOSPRSA-N 263.340 5.197 0 1 CKAF C[C@@H]1CC[C@H]2C[C@]3(C)CC[C@@H]4[C@@H]3[C@@]1(CC[C@]4(C)O)C2(C)C 2356672635 RLFWGQVIKYIGGM-IZVMADOGSA-N 290.491 5.026 0 1 CKAF C=CC(C)=CC[C@@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@@]12C 2356683566 AAWKCAAKYFTATH-HBFSDRIKSA-N 272.476 6.308 0 1 CKAF CCCCCC=CC=Cc1cc2c(C=O)c(O)ccc2o1 2356754174 MJOBOIUINXCAFQ-UHFFFAOYSA-N 284.355 5.101 0 1 CKAF C=C/C=C\C/C=C\C/C=C\CCCCCCCCCO 34550474 YIXMISNRNNCHOE-PDBXOOCHSA-N 276.464 5.734 0 1 CKAF CC(C)c1ccc([C@H]2Cc3[nH]c4ccccc4c3S2)cc1 43066415 SPZWHWUXAMELIN-GOSISDBHSA-N 293.435 5.681 0 1 CKAF CCCCC1CCC(c2nc3ccnc(Cl)c3[nH]2)CC1 586889526 LYDDJSWQAKIKPA-UHFFFAOYSA-N 291.826 5.075 0 1 CKAF Cc1[nH]c2c(C)cc(Cl)cc2c1-c1ccc(Cl)cc1 587624926 WIKLSXHLHNPTOK-UHFFFAOYSA-N 290.193 5.759 0 1 CKAF CC1=CC[C@](Oc2cc(C(C)C)ccc2C)(C(C)C)CC1 14588934 FJIANVHLTBASMV-HXUWFJFHSA-N 286.459 6.022 0 1 CKAF endogenous,in-man O=C(CCCCCCCCc1ccccc1)C(F)(F)F 28134784 XZPJOVOZGDYYDO-UHFFFAOYSA-N 286.337 5.091 0 1 CKAF CC[C@H](C)C[C@H](C)C[C@@H](C)/C=C(\C)C1=C(C)C[C@](C)(O)O1 299816584 HBTWRDZVMBFOOH-JPBRXZLMSA-N 294.479 5.434 0 1 CKAF CCCCCC=CCCCCCC[C@@H]1CCN=C1C 2356594054 HFKHNPMLUDZOQB-GOSISDBHSA-N 263.469 5.944 0 1 CKAF CCCC[C@@H](C)[C@@H](O)c1cccc(OCc2ccccc2)c1 25990632 ICYFKBPUPGCURX-OXQOHEQNSA-N 298.426 5.125 0 1 CKAF CC1=CC[C@@]2(C)CC[C@@H]3[C@H](C(C)(C)O)CC[C@@]3(C)[C@@H]2CC1 164999518 UOQUSGJKPRASQO-RISVGRPXSA-N 290.491 5.336 0 1 CKAF CC(C)=CCC[C@@H](C)[C@@H]1CC/C(C)=C/CC/C(C)=C/[C@H]1O 238776120 OUVXRPFTQJMCGW-XSPDKVADSA-N 290.491 5.813 0 1 CKAF CC(C)=CC=C[C@](C)(O)[C@@H]1CC=C(C)CCC=C(C)CC1 2356786616 AZYREPBLIFHXMY-PMACEKPBSA-N 288.475 5.733 0 1 CKAF Fc1ccc2[nH]c(Cc3c[nH]c4c(Cl)cccc34)cc2c1 1857596304 KRLSGDCZKJLPEG-UHFFFAOYSA-N 298.748 5.033 0 1 CKAF CC=C(C)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@@H]21 2356330000 NWHCIOBHIJTONU-WTGUMLROSA-N 274.492 6.532 0 1 CKAF CC1=CC=C(C(C)C)CC(C)=CCC[C@@](C)(O)C=CC1 2356621120 PLAUYUNJGCJYKX-IBGZPJMESA-N 274.448 5.343 0 1 CKAF CCCCCC=CCCO[C@H]1CC[C@H](CCCCC)O1 2356655657 JVLXLSOXUZLODI-ZWKOTPCHSA-N 282.468 5.615 0 1 CKAF CCCCCC=C[C@H](C)CCCCCCCC(=O)O 2356716250 ICUHPGFTAYIVMT-INIZCTEOSA-N 268.441 5.574 0 1 CKAF CC(C)=CCC/C(C)=C/CO[C@@H]1C[C@H](C)CCC1=C(C)C 6437688 ROFKYURWCRTDMY-YTJILNPBSA-N 290.491 6.221 0 1 CKAF CCCCC/C=C\C/C=C\C=C\CCCCCC(=O)O 33822142 RTILLKWKMLNKLK-JSHIYTDESA-N 278.436 5.661 0 1 CKAF C[C@@H]1CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]2(C)C1 2356457039 AUURGXHGUYRONO-RTYCURFASA-N 262.481 6.055 0 1 CKAF CCC=CC=CCCC=CCCCCCCCC(=O)O 2356741787 REOBRTYMNNYVNT-UHFFFAOYSA-N 278.436 5.661 0 1 CKAF COc1cc(/C=C\c2ccc3ccccc3c2)ccc1F 28116203 RFUOVAUAMLTTLH-SREVYHEPSA-N 278.326 5.158 0 1 CKAF C/C1=C\C[C@@H]2CC[C@](C)(O)[C@@H](CC/C(C)=C/CC1)C2(C)C 238735614 CQWSCMMFUZYKBO-LXYUVJPHSA-N 290.491 5.647 0 1 CKAF CCC(C)(C)c1ccc(-c2nc3c(C)ccc(C)c3[nH]2)cc1 586880411 FZUHJUWNIPQKJX-UHFFFAOYSA-N 292.426 5.534 0 1 CKAF CCCCC1CCC(c2nc3cc(C)cc(F)c3[nH]2)CC1 586893424 XOJKUICLQIFBAL-UHFFFAOYSA-N 288.410 5.474 0 1 CKAF CC(C)(C)C(/C=C/c1ccc2c(c1)CCCC2)=C/C=C/CN 1857597139 DJBUHINFFSMOHK-FQTYUNNTSA-N 295.470 5.066 0 1 CKAF CC1=CCCC(C)=CC[C@]2(C)CC[C@@H](C(C)(C)O)C2=CC1 2356384563 LIDNYEAQLIMSSU-YLJYHZDGSA-N 288.475 5.567 0 1 CKAF CC(C)=C1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC1 96915201 SHVZFTWRFOQOFU-GDVLXBNMSA-N 272.476 6.906 0 1 CKAF in-vitro Cc1cc(C)c2nc(-c3cc4c(s3)CC[C@H](C)C4)[nH]c2c1 587034310 SESBCHGSGORQII-JTQLQIEISA-N 296.439 5.033 0 1 CKAF CC(C)c1[nH]c2ccc(F)c(Cl)c2c1-c1cccnc1 587632334 JNTLQJDLIHPUTI-UHFFFAOYSA-N 288.753 5.146 0 1 CKAF C/C(=C\c1nc2ccc(C(C)(C)C)nc2[nH]1)C1CCCCC1 587967802 MRGHZEYWIKVJFM-OUKQBFOZSA-N 297.446 5.239 0 1 CKAF CN(C/C=C/C1CCCCC1)Cc1coc2ccccc12 1772601829 YVXSXJFBFQPHRJ-JXMROGBWSA-N 283.415 5.001 0 1 CKAF CCCCCC=CCC=CCCCCCCC(=O)O 2356413523 ZYJWXPONROMNOE-UHFFFAOYSA-N 266.425 5.494 0 1 CKAF CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CO 13524709 OJISWRZIEWCUBN-XBQSVVNOSA-N 290.491 6.124 0 1 CKAF in-vitro CNCCCCCCCCCCCCCc1cccnc1 14765907 QMXGDLZSXORIJO-UHFFFAOYSA-N 290.495 5.135 0 1 CKAF CN(C/C=C/[C@H]1CC=CCC1)Cc1cccc2ccccc12 28249242 CWVXVZKHYMXQOQ-MZEUMTGBSA-N 291.438 5.184 0 1 CKAF CCc1ccc(/C(C)=C/c2ccc(C(=O)O)cc2)cc1CC 34112855 CJUVREHLSMBQJE-WYMLVPIESA-N 294.394 5.070 0 1 CKAF CC/C(=C\c1nc2ccc(Cl)cc2[nH]1)c1ccc(C)cc1 587968006 RHDPDLBEICVJFD-JLHYYAGUSA-N 296.801 5.475 0 1 CKAF Cc1c(-c2ccccc2)c2cccc3c2n1[C@H](C)[C@H]3C 1514953 HUDXTBHOFHDAKA-CHWSQXEVSA-N 261.368 5.295 0 1 CKAF biogenic C[C@@]12C=Cc3occc3[C@H]1CC[C@]13CC[C@@H](CC[C@H]12)C3 101179627 CTIKNJCRNJKWCM-ZOSNVWECSA-N 268.400 5.387 0 1 CKAF Cc1cc(C)c2nc(-c3ccc(C4CCC4)cc3)[nH]c2c1 586879564 GMCNIMJDQNANJZ-UHFFFAOYSA-N 276.383 5.114 0 1 CKAF CC[C@@H](c1ccc(O)cc1C)[C@@H](CC)c1ccc(O)cc1C 2021329 IQBLHYZSOLBYHP-QZTJIDSGSA-N 298.426 5.402 0 1 CKAF COc1cccc(-c2cccc(-c3cccc(OC)c3)c2)c1 26259436 KOXJYFZEQZIZCW-UHFFFAOYSA-N 290.362 5.038 0 1 CKAF C/C=C/c1cc(OC)c2oc(-c3ccc(O)cc3)c(C)c2c1 34277728 ZXXUDRYOCINBKT-SNAWJCMRSA-N 294.350 5.156 0 1 CKAF CC(C)=CCC/C(C)=C\CC/C=C(\C)CCC=C(C)C 82156465 UXUPDBJCOQWXPC-LRVMPXQBSA-N 274.492 7.152 0 1 CKAF endogenous,in-man CC(C)C1=CC2=CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2C[C@H]1O 238734861 YCMQEUBCQCWNGK-HLNWXESRSA-N 288.475 5.112 0 1 CKAF c1ccc2c(-c3cc4c5c(cccc5n3)CC4)cccc2c1 587212728 DBQBITVTZFGZQA-UHFFFAOYSA-N 281.358 5.154 0 1 CKAF Cc1ccc(-c2csc(-c3ccccc3C)n2)cc1C 587920455 HVMWAIJQTYCHFC-UHFFFAOYSA-N 279.408 5.402 0 1 CKAF C/C(=C/c1nc2ccc(Cl)c(C)c2[nH]1)C1CCCCC1 587966301 BTIMURFMFLSKPJ-KHPPLWFESA-N 288.822 5.508 0 1 CKAF CC1=CCCC(C)(C)[C@@H]1CC[C@H](C)CCC[C@@H](C)CCO 64516166 KKUMGESABLODEG-ZHALLVOQSA-N 294.523 5.974 0 1 CKAF CC[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C=C(C(C)C)CC[C@@H]12 263637831 PUDXGOVZWHVKLQ-UWHLTILDSA-N 286.503 6.532 0 1 CKAF CC(=O)OCC[C@H](C)CCC=C(C)CCC=C(C)C 2356412944 IAKSWXAQVICMSZ-MRXNPFEDSA-N 266.425 5.049 0 1 CKAF CC(C)CCC[C@@H](C)CCC[C@H](C)CCC(=O)O 5758685 FUYCAQNCWDAOLQ-CABCVRRESA-N 256.430 5.120 0 1 CKAF endogenous,in-man CC/C=C/c1c(C)c2c(c3[nH]ccc13)[C@H](C)C[C@@H]2C 15273759 YGJOTNUEIJGQSG-FNSAGKMKSA-N 253.389 5.510 0 1 CKAF CCCCCC(=O)c1cccc(/C=C\c2ccccc2)c1 25987211 KLUCVGWMSVQZET-PFONDFGASA-N 278.395 5.620 0 1 CKAF CCC[C@@H](C)CCCCCCCCC[C@H](C)CCC(=O)O 33820200 QZEMXPHXFNUFBC-MSOLQXFVSA-N 298.511 6.434 0 1 CKAF CC(C)=CCC[C@@H](C)[C@@H]1CCC(C)=C2CC=C(C)[C@H]2C1 140448119 AQZFYUBSXFZWBP-XFQXTVEOSA-N 272.476 6.452 0 1 CKAF CCc1ccc(-c2nc(-c3ccc(F)cc3)cs2)cc1 587923029 MAADIKPKSJTSIC-UHFFFAOYSA-N 283.371 5.179 0 1 CKAF CC[C@H](C)CCC/C=C\CCCCCCCC(=O)O 98207750 JSOOUDKFWVPPEF-IOBAAEILSA-N 268.441 5.574 0 1 CKAF in-vitro CC(C)(C)c1cccc2[nH]c(-c3cc4c(s3)CCC4)nc12 587036956 PSHIDTCJDOEYPC-UHFFFAOYSA-N 296.439 5.078 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(-c3ccccn3)c2c1 587644521 YVCAWCQDSIUUBV-LBPRGKRZSA-N 264.372 5.052 0 1 CKAF CC(=CCO)CC[C@]1(C)C2=CCCC(C)(C)[C@@H]2CC[C@H]1C 2356803530 XFDMFVULYDKCPC-HLIPFELVSA-N 290.491 5.504 0 1 CKAF OCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21 102186209 ZUEUBOPHBYHSPF-LGLDLRFUSA-N 290.491 5.028 0 1 CKAF O=C1c2ccccc2-c2c(C3CCCC3)cnc3cccc1c23 587206709 GXKYGYLEHVBCNS-UHFFFAOYSA-N 299.373 5.104 0 1 CKAF C[C@@H](C(=O)c1coc2ccc(Cl)cc12)c1ccccc1 587275709 DYQPUQJGXNVXJY-LLVKDONJSA-N 284.742 5.073 0 1 CKAF CC(C)CCCCCCCCC=CCCCCCC(=O)O 2356312581 GXUFWRIBHGDWJE-UHFFFAOYSA-N 296.495 6.355 0 1 CKAF CC(C)c1cc2c(cc1O)[C@]1(C)CC[C@@H](C)C(C)(C)[C@H]1C=C2 2356392343 ZKCPEUHGNUEUIZ-MMACOIQUSA-N 298.470 5.872 0 1 CKAF CCCCCC=C[C@@H](C)CCCCCCCC(=O)O 2356716251 ICUHPGFTAYIVMT-MRXNPFEDSA-N 268.441 5.574 0 1 CKAF Fc1ccc2c(/C=C/c3ccc4ccccc4c3)c[nH]c2c1 72107122 IAWAJWAVYAYJPH-SOFGYWHQSA-N 287.337 5.631 0 1 CKAF CCCC[C@@H](C)CCCCCCCCC[C@@H](C)CC 85643784 SHJISVVEHWFONS-RBUKOAKNSA-N 268.529 7.370 0 1 CKAF C/C1=C\C=C(\C(C)C)CC/C(C)=C/CC/C(C)=C/CC1 96282491 UJUWZMUCEGGBOH-YBJPMODXSA-N 272.476 6.762 0 1 CKAF C/C1=C/CC/C(C)=C/C[C@@H](/C(C)=C/C=C/C(C)(C)O)CC1 195447450 WHRVEMNVMSIMLA-GTFSTZLFSA-N 288.475 5.733 0 1 CKAF CCC/C=C/C[C@H]1C[C@H]1CCCCCCCCCC(=O)O 230457724 MGOIQHKBDDJUJK-XVSUHRFUSA-N 294.479 5.964 0 1 CKAF in-vitro CCCc1c(-c2cccnc2)[nH]c2ccc([C@@H](C)CC)cc12 587643844 JPRYGXMTJHBZNX-AWEZNQCLSA-N 292.426 5.696 0 1 CKAF C/C(=C\CO)CC[C@]1(C)[C@@H](C)CC=C2[C@@H]1CCCC2(C)C 59206838 VHFDWNJLUATPID-GBONFUMTSA-N 290.491 5.504 0 1 CKAF in-vitro CCC/C=C\c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587208124 ZHOGWDJJRHRVCC-YWEYNIOJSA-N 299.373 5.260 0 1 CKAF C=CC(C)=CC[C@]1(C)[C@H](C)C[C@H](O)[C@]2(C)C(C)=CCC[C@@H]21 2356685762 DFMJXLDPHLWJDW-OUUBHVDSSA-N 288.475 5.278 0 1 CKAF C/C1=C/CC[C@@](C)(O)/C=C/[C@@H](C(C)C)CC/C(C)=C/CC1 33830951 YAPXSYXFLHDPCK-KKOIAVJUSA-N 290.491 5.813 0 1 CKAF Cc1c(-c2ccccc2F)[nH]c2ccc(F)c(Cl)c12 587629275 HXDCSLXMRXJPKC-UHFFFAOYSA-N 277.701 5.075 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C)c(Cc3ccc(F)cc3)c2c1 587640100 BXIGTRHWLINZSC-CYBMUJFWSA-N 295.401 5.720 0 1 CKAF CCC=CCC=CCCCCCCCCC(=O)OCC 2356435753 NSOPDUMLFDNMEX-UHFFFAOYSA-N 280.452 5.583 0 1 CKAF CC(C)=C[C@@H]1C=C(C)[C@@H]2CC[C@H](C)[C@@]23CCC(C)=C[C@H]13 2356459290 GTRREZWKDFADOO-YHDCXSKOSA-N 270.460 5.918 0 1 CKAF CC(C)=CCCC(C)=CCC[C@@H](C)[C@@H]1CC=C(C)CC1 2356777681 BLXKKGWYSZTJNO-WOJBJXKFSA-N 274.492 6.842 0 1 CKAF CCCCCC[C@@H]1C[C@@H]1CCCCCCCCC(=O)O 2356787000 BEAORINTEHOUNG-SJORKVTESA-N 282.468 5.798 0 1 CKAF CC(C)=C[C@H]1C=C(C)[C@H]2CC[C@H](C)[C@@H]3CC=C(C)[C@@H]1[C@H]23 84615663 KFTGEVGFJUPPJS-YHBMAJSFSA-N 270.460 5.773 0 1 CKAF CC(C)=CCC/C(C)=C/CC[C@H](C)C1=CC=C(C)CC1 85799241 PQRBIQGXBVVWKU-DMVFFGLYSA-N 272.476 6.762 0 1 CKAF C/C1=C/CC[C@@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CC1 169340287 DPKKEAURYKNYJG-WMXWYKOASA-N 290.491 5.502 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]3CC[C@@H]4C[C@@]3(CC[C@H]12)C[C@@]4(C)O 238766352 FZSRMADKTOBCNT-NGIBWZRKSA-N 290.491 5.170 0 1 CKAF endogenous,in-man c1cc2c3c(c4c(nc3c1)CCCCCCCCC4)CC2 587215702 SDTCUACAHLMKES-UHFFFAOYSA-N 279.427 5.163 0 1 CKAF CC(C)=CCC/C(C)=C/Cc1cc(Cl)cc(C=O)c1O 1857771649 FRMACKVBTLFBJA-NTUHNPAUSA-N 292.806 5.093 0 1 CKAF CSc1ccc(-c2[nH]c(=S)[nH]c2-c2ccccc2)cc1 95563084 CZUBVXJOUNHCQK-UHFFFAOYSA-N 298.436 5.128 0 1 CKAF C/C1=C\CC2=CC[C@@H](C)[C@](C)(CC/C(C)=C/CC1)[C@@H]2C 211597509 BDKFAJAKPXTVOO-ZHOAZNLOSA-N 272.476 6.452 0 1 CKAF CC(C)[C@@]12CC[C@]3(C)CCC[C@@H](C)[C@H]3C[C@@H]1CC[C@H]2C 238780141 WYTJVVHDBGJMRL-BOQPXBONSA-N 276.508 6.301 0 1 CKAF CC[C@H](C)CCCCCCC=CCCCCC(=O)O 2356311321 GGCNHOYDBKMNDI-INIZCTEOSA-N 268.441 5.574 0 1 CKAF CC=CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 2356330945 DNHXFQYCCAWEQM-MSOLQXFVSA-N 252.486 6.612 0 1 CKAF CC(C)=C[C@@H]1C=C(C)[C@@H]2CC[C@@H](C)[C@H]3CC=C(C)[C@H]1[C@@H]23 238776307 KFTGEVGFJUPPJS-GPTJPXBLSA-N 270.460 5.773 0 1 CKAF CCCCC(C)(C)C[C@H](C)CSCC(=O)C(F)(F)F 13859386 DVMIBQLFVFGHRT-NSHDSACASA-N 298.414 5.094 0 1 CKAF C/C=C/C=C\C=C\C=C/c1ccccc1/C=C/C=C/C(=O)O 197880065 WDDIDKVGAUZJRA-DZXROGOMSA-N 292.378 5.042 0 1 CKAF C/C=C/C/C=C/CC/C=C/CCCCCCC(=O)O 238734283 UTYIFRLOYFDRJY-CIMDGCJYSA-N 264.409 5.270 0 1 CKAF Cc1ccc2nc(-c3ccc(Cl)cc3Cl)ccc2c1 299860773 HBEZCTXOHXQVMT-UHFFFAOYSA-N 288.177 5.517 0 1 CKAF CCc1c(-c2ncccc2C)[nH]c2c(C)cc(Cl)cc12 587627062 MSEDLYKEFBFRKC-UHFFFAOYSA-N 284.790 5.063 0 1 CKAF Oc1c(Cl)cc(-c2cc3ccccc3o2)c2cccnc12 653749321 DUZLZVGSEUWPLI-UHFFFAOYSA-N 295.725 5.007 0 1 CKAF CC(=CCCC(C)C)C1=C[C@@H]2C(C)=CC[C@H]2[C@](C)(O)CC1 2356455686 FBLZYKZQPGEGIC-VAMGGRTRSA-N 288.475 5.423 0 1 CKAF CC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)C 2356482853 UXUPDBJCOQWXPC-UHFFFAOYSA-N 274.492 7.152 0 1 CKAF CC(=CCCc1ccoc1)CC[C@]1(C)C(C)=CCC[C@@H]1C 2356507875 JNXPSDWEYJXROE-AZUAARDMSA-N 286.459 6.321 0 1 CKAF CC[C@H](C)CCCCCCCCCCCCCCCO 90730110 OZIRXBOVLMZHDU-IBGZPJMESA-N 284.528 6.486 0 1 CKAF in-vitro CC/C=C/C/C=C/C/C=C\C/C=C\C/C=C\CC(=O)OC 238768163 BFGFXYUDHGJDNW-VBAGDMQZSA-N 288.431 5.301 0 1 CKAF C/C(=C/c1nc2ccc(C)c(C)c2[nH]1)C1CCCCC1 587967900 NJJBUICXJQZBEZ-QBFSEMIESA-N 268.404 5.163 0 1 CKAF CC/C(=C/c1nc2ccc(F)c(F)c2[nH]1)c1ccc(C)cc1 587969031 XWIUGHYBDDDOAH-BENRWUELSA-N 298.336 5.100 0 1 CKAF c1ccc(Nc2ccnc3cc(-c4ccco4)ccc23)cc1 1772650727 KUVNNBZPEYWNFG-UHFFFAOYSA-N 286.334 5.238 0 1 CKAF CC1(C)CCCN(CCCC[C@@H]2CCc3ccccc32)C1 36429785 MLNMFEKDRXPQAD-GOSISDBHSA-N 285.475 5.009 0 1 CKAF CC(C)=CCC/C(C)=C/CC/C=C/CC/C(C)=C/C(=O)O 58548124 HKKQMNUCDZWPPK-YRSVVNRUSA-N 290.447 5.827 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3c(C)nn(C)c3C)c(C)c2c1 587643160 RRVOLCPSIGVXDE-LLVKDONJSA-N 295.430 5.007 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C3CC3)c(-c3ccccn3)c2c1 587644532 ZDXONENPIXZFNM-ZDUSSCGKSA-N 290.410 5.621 0 1 CKAF Cc1cccc2nc(Cc3ccccc3-c3ccccc3)[nH]c12 587958402 AIFNAEARHHWTIV-UHFFFAOYSA-N 298.389 5.129 0 1 CKAF Cc1cccc2cc(-c3cccc(Br)c3)oc12 1857773691 RWDZKTMZXMKQBM-UHFFFAOYSA-N 287.156 5.171 0 1 CKAF CC1=CC[C@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CCC(C)=CCC1 2356608650 RVTWKSHZFSEJRD-VAMGGRTRSA-N 290.491 5.647 0 1 CKAF CC(C)CCCCC=CCCCCCCCC(=O)O 2356629401 CDQFEMZFLZBHOU-UHFFFAOYSA-N 268.441 5.574 0 1 CKAF CC(C)=CCC=C(C)[C@]1(C)CC[C@]2(C)[C@@H]3CC[C@H](C)[C@H]3[C@@H]12 2356667071 SHNCISVMNQCDHY-XDUBPDLBSA-N 286.503 6.388 0 1 CKAF CC/C=C/C/C=C/C/C=C\CC/C=C\CCCC(=O)O 198738026 DNOBNGNBPVOMLW-OYZRIHGHSA-N 276.420 5.437 0 1 CKAF CC1=C(CC/C(C)=C/CCc2cccnc2)C(C)(C)CCC1 205757610 MKWDPEIIVVAGKS-CAOOACKPSA-N 297.486 6.267 0 1 CKAF CCCC/C=C\C/C=C\CCCCC/C=C/CC(=O)OC 238754175 CODULBOQXIJGGQ-YGLXTWLWSA-N 292.463 5.749 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2ccc(F)c(C)c2[nH]1 587968603 SJLAVDBIFLBFQB-ZRDIBKRKSA-N 272.367 5.160 0 1 CKAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2NCCCC[C@@]21C 5962594 UCGJCAGQAMYVHQ-BRSBDYLESA-N 265.485 5.007 0 1 CKAF CCCCC/C=C\CCCCCCCCCC(=O)OC 205990008 KRLPVMAHPYGQTH-FPLPWBNLSA-N 282.468 5.807 0 1 CKAF CC1=C/C/C=C(/C)CC/C=C(\C)CC[C@@H](C(C)C)\C=C\1 238765173 DMHADBQKVWXPPM-AKKWDFNDSA-N 272.476 6.618 0 1 CKAF Cc1ccc2nc(Cc3ccccc3-c3ccccc3)[nH]c2c1 587958896 LVCHFUGUZPLSTH-UHFFFAOYSA-N 298.389 5.129 0 1 CKAF CC(=CCO)CCC=C(C)CC[C@@H]1[C@H](C)CCCC1(C)C 2356313199 USFABSWTVCTDPZ-RTBURBONSA-N 292.507 5.894 0 1 CKAF CCCCC=CCC=CCCC=CCCCC(=O)O 2356722258 BBKXRISLVPKIPJ-UHFFFAOYSA-N 264.409 5.270 0 1 CKAF CCC=C(C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 2356708139 FZCOEOXNFITFBE-NHCUHLMSSA-N 294.567 7.782 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@H]1C[C@@H](O)[C@@]3(C)CC[C@]12C3 5734522 REGKTWSAENSCPF-XPWCJWLUSA-N 290.491 5.170 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C[C@H](CC[C@H]21)[C@](C)(O)C3 100780627 FZSRMADKTOBCNT-LOBZHTCKSA-N 290.491 5.170 0 1 CKAF endogenous,in-man c1ccc(-c2nc3cccc4c3c(c2C2CCC2)CC4)cc1 587214290 RIDXNLQOJWONBX-UHFFFAOYSA-N 285.390 5.268 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3ccc(Cl)cc3)c(N)c2c1 587642870 WPXGIABLANZTOV-NSHDSACASA-N 298.817 5.584 0 1 CKAF CC1=CC[C@@]23C[C@@H]1C[C@@H]2CC[C@H]1C(C)(C)CC(=O)C[C@@]13C 38877974 BCLFWSYURRBECE-NHQOTNMQSA-N 286.459 5.154 0 1 CKAF biogenic,in-vitro Cc1[nH]c2cc(F)ccc2c1-c1ccc(F)cc1Cl 587634338 GFHLBYFGWNZIFG-UHFFFAOYSA-N 277.701 5.075 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3ccc(Cl)cc3)c(O)c2c1 587641607 NLPNHEYUMJWJRV-LLVKDONJSA-N 299.801 5.707 0 1 CKAF C[C@@H]1C[C@@]23CC[C@@H]4[C@H](CCC4(C)C)[C@@H](C)[C@@H]2CC[C@H]1C3 2356347844 OPCBUBFCCPXFES-MHASKIKASA-N 274.492 5.911 0 1 CKAF c1ccc([C@@H](CNC2CCCCC2)C2CCCCC2)cc1 6116198 GAFLDXPJRZTPPV-HXUWFJFHSA-N 285.475 5.273 0 1 CKAF CC/C=C\CC/C=C/C=C\CCCCCCCC(=O)O 13532205 WTMLOMJSCCOUNI-QQFSJYTNSA-N 278.436 5.661 0 1 CKAF in-vitro CC1=CC(C)(C)Nc2cc3oc4ccccc4c3cc21 24611228 ULCLTMWKULCMDY-UHFFFAOYSA-N 263.340 5.193 0 1 CKAF CC1=CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)O1 43726967 LAEIZWJAQRGPDA-BURFUSLBSA-N 262.437 5.312 0 1 CKAF CCc1ccc(-c2nc(-c3ccc(C)c(C)c3)cs2)cc1 587921493 ZTLWXSFSXPXEQI-UHFFFAOYSA-N 293.435 5.656 0 1 CKAF CC1=CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@@]3(C)C[C@H]2O 2356541173 PJNOSQMCFHDMLC-LKESOPSSSA-N 288.475 5.256 0 1 CKAF CC1=CCC[C@H](C)CC(=O)[C@]2(C)CCC(=C(C)C)[C@H]2CC1 2356659987 AMAPASJFIMKPND-ILZDJORESA-N 288.475 5.855 0 1 CKAF CC1=N[C@]2(C)CCCC[C@@H]2c2c1ccc1ccccc21 1438674 CITPYIQECZFRMM-IEBWSBKVSA-N 263.384 5.079 0 1 CKAF CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(=O)O 5758649 AMCIEXNSDXERAY-HZPDHXFCSA-N 270.457 5.510 0 1 CKAF biogenic C/C1=C/CC/C(C)=C/C[C@](O)(C(C)C)CC/C(C)=C\CC1 144799252 ZVWXZFYWLABNOW-LWASFLGHSA-N 290.491 5.957 0 1 CKAF CCC/C=C/C=C/C=C\CCCCCCCCC(=O)O 146271350 PGJFZEZVGMGXJZ-GBXKULHUSA-N 278.436 5.661 0 1 CKAF Oc1cccc2c3c(ccc12)-c1ccc(O)c2cccc-3c12 198844217 GSZPJYYXKBQLJS-UHFFFAOYSA-N 284.314 5.052 0 1 CKAF CC(=O)CCC1=C(C)CC[C@H]2C(C)(C)CCC[C@]12C 34396278 FYTVLSLHXKPOEQ-FUHWJXTLSA-N 262.437 5.299 0 1 CKAF Cc1ccc(C)c2[nH]c(C=C3C4CC5CC(C4)CC3C5)nc12 587967132 LHTSOMRYWVLHFU-UHFFFAOYSA-N 292.426 5.019 0 1 CKAF Oc1ccc(C(=C(F)c2ccccc2)c2ccccc2)cc1 1857626397 UNLCCRRVHPGILU-UHFFFAOYSA-N 290.337 5.278 0 1 CKAF CC(=CCCC(C)=CCC=C(C)[C@H]1CC=C(C)CC1)CO 2356496669 NSLHDVFOQKQVIC-FQEVSTJZSA-N 288.475 5.734 0 1 CKAF CC(C)=CCCC(C)=C1C=C2[C@H](C)CCC[C@]2(C)CC1 2356682447 MACUVGBXPCFOPD-YLJYHZDGSA-N 272.476 6.596 0 1 CKAF CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1C[C@H]1CC(=O)O 27867530 OQLXXDKUBBEITE-FUEAGLELSA-N 288.431 5.292 0 1 CKAF Cn1ccc2c(-c3ccccc3F)cc3c(c21)[C@H]1CC[C@@H]3C1 72134128 WLHGXQAUHKGIAN-OLZOCXBDSA-N 291.369 5.349 0 1 CKAF CC(C)c1ccc(NC2=Nc3ccccc3CS2)cc1 82052005 HXJGVEBJPUHSJE-UHFFFAOYSA-N 282.412 5.156 0 1 CKAF c1ccc2cc3c(cc2c1)Cc1c-3nc2cccc3c2c1CC3 587214974 HBBVVDKMAGFUGO-UHFFFAOYSA-N 293.369 5.058 0 1 CKAF CC(C)C1=CC2=C(CC1)[C@]1(C)CCC[C@@](C)(CO)[C@@H]1CC2 5440470 PMRGRURZTGRVDP-UFYCRDLUSA-N 288.475 5.258 0 1 CKAF biogenic CCC/C=C\C/C=C\CCCCCCCCCC(=O)O 13525168 ACYNXSLKOYLYFV-UTOQUPLUSA-N 280.452 5.885 0 1 CKAF CC(C)c1ccc2c(c1)CC[C@@H]1C(C)(C)CCC[C@@]1(C)O2 15194886 LXQMOLROOVWXIK-UYAOXDASSA-N 286.459 5.720 0 1 CKAF CC[C@]1(C)CC[C@]2(C)[C@H](CC[C@H]3[C@H]2CCCC3(C)C)C1 257401897 CZEZFPXHDTYEBI-JEIKXUOUSA-N 276.508 6.445 0 1 CKAF CCCCCC=C[C@@H](C)CCCCCCOC(C)=O 2356486913 IUOFQMYQDUARQU-MRXNPFEDSA-N 268.441 5.273 0 1 CKAF CC(C)[C@H]1CCC[C@H]2[C@@H]3[C@@H](C)CCC[C@]3(C)CC[C@]21C 59779197 DKVPTVNYCBDANA-APNJTCTJSA-N 276.508 6.301 0 1 CKAF Cc1ccc(CN(C)[C@H](C)c2cccc3ccccc23)cc1 96929789 KBYDJSFOICHIOW-QGZVFWFLSA-N 289.422 5.341 0 1 CKAF CC(C)=CC/C=C(/C)[C@H]1C/C=C(\C)CC/C=C(\C)CC1 238781211 RJFRLXFXOBUPFW-ZNOUPCDVSA-N 272.476 6.762 0 1 CKAF CC/C=C\CCCCc1cnc2cccc3c2c1CC3 587214640 VNQJHWNEBBGJCP-ARJAWSKDSA-N 265.400 5.012 0 1 CKAF CCCc1c(-c2ccc(F)cc2)[nH]c2cc(F)ccc12 587634570 KKFHWCOELWFIFH-UHFFFAOYSA-N 271.310 5.066 0 1 CKAF CC1=CCC[C@H](C)[C@@H]2CC[C@]3(C)[C@H](O)C=C(CC1)[C@@H](C)[C@@H]23 2356385306 WQLGUNHDOLXGMJ-LUGRNRNJSA-N 288.475 5.112 0 1 CKAF Oc1ccc(/C(=C(/F)c2ccccc2)c2ccccc2)cc1 96903419 UNLCCRRVHPGILU-FMQUCBEESA-N 290.337 5.278 0 1 CKAF CCCC/C=C\CCCCCCOC(=O)CCC 169622367 ATOKUZXHPHZAIX-FPLPWBNLSA-N 254.414 5.027 0 1 CKAF Cc1cc(-c2nc(-c3ccc(F)cc3)cs2)ccc1F 587922840 XQYSWINAJFLHHI-UHFFFAOYSA-N 287.334 5.064 0 1 CKAF CC(C)=CCCC(C)=CCC[C@H](C)c1ccc(C)cc1 2356462924 IYQVATJMGUYOMV-IBGZPJMESA-N 270.460 6.571 0 1 CKAF Oc1ccc2ccccc2c1Cc1cccc2ccccc12 1727315 LWDNXZVOBTUHOM-UHFFFAOYSA-N 284.358 5.289 0 1 CKAF CCC1=C(C)/C(=C/c2ccc(C(=O)O)cc2)CCC1(C)C 40846323 ZCBZETDCCXLBGJ-FOWTUZBSSA-N 284.399 5.315 0 1 CKAF C/C1=C\C[C@H](O)/C(C)=C/CC2=CC[C@@H](C(C)C)[C@]2(C)CC1 103625259 XMRZBYLPBMUDBV-JZHLSYHYSA-N 288.475 5.423 0 1 CKAF COCc1ccc(-c2ccc(-c3cccs3)s2)s1 299819971 BUCGRKJUXCTDSV-UHFFFAOYSA-N 292.450 5.352 0 1 CKAF Cc1[nH]c2c(C)cc(Cl)cc2c1Cc1ccc(F)cc1 587624080 CCGUKEIBRHTBKI-UHFFFAOYSA-N 287.765 5.168 0 1 CKAF CCc1c(C)ccc2c1C(=O)C[C@@H]1C(C)(C)CCC[C@@]21C 2356501874 PSLULZOEJJXWBH-XLIONFOSSA-N 284.443 5.228 0 1 CKAF CC(=CCCc1ccoc1)CC[C@@]1(C)C(C)=CCC[C@@H]1C 2356507876 JNXPSDWEYJXROE-ICSRJNTNSA-N 286.459 6.321 0 1 CKAF CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=CCCC(C)=C[C@H]1O 2356620361 OUVXRPFTQJMCGW-SLFFLAALSA-N 290.491 5.813 0 1 CKAF CC(C)c1c(-c2ccc(O)cc2)c2ccc3cccc1n32 26472349 RRPVQZIMLQQCGW-UHFFFAOYSA-N 275.351 5.026 0 1 CKAF CC(C)=CCC/C(C)=C/COc1cc(C(C)C)ccc1C 196111643 YBRDREFOFBZDGG-SFQUDFHCSA-N 286.459 6.190 0 1 CKAF Cc1cc(Cl)cc2c(-c3ccccn3)c(C3CC3)[nH]c12 587627199 PKDZVXPANNOWSN-UHFFFAOYSA-N 282.774 5.069 0 1 CKAF CC(C)CC[C@@H](C)CCC[C@@H](C)CCCCCO 14822807 SRDMWNSAYUVWEY-IRXDYDNUSA-N 256.474 5.418 0 1 CKAF CC(C)CCCCC/C=C\C/C=C\CCCCC(=O)O 33822061 YUHICVAXAPACQN-NIOMPZRHSA-N 280.452 5.740 0 1 CKAF CCC1=Nc2ccc(Cl)cc2C[C@H](c2ccccc2)N1C 100889510 OVTCXMVWHLRXEG-QGZVFWFLSA-N 298.817 5.009 0 1 CKAF CC/C=C/CCCCCc1cnc2cccc3c2c1CC3 587213093 GKYDAEZVSJDFOJ-ONEGZZNKSA-N 279.427 5.403 0 1 CKAF CCCCC[C@H]1CCc2nc3cccc4c3c(c2C1)CC4 587214579 CCNNEAFFEXECPV-AWEZNQCLSA-N 279.427 5.019 0 1 CKAF COc1ccc(-c2ccc(-c3nc(C)sc3C)cc2)cc1 1772624535 WDXFIDSCAVBKHI-UHFFFAOYSA-N 295.407 5.103 0 1 CKAF COc1ccc(C=CCCC=Cc2ccc(OC)cc2)cc1 2356685806 FWOYMKXDIXNXIC-UHFFFAOYSA-N 294.394 5.211 0 1 CKAF CCCCc1ccc2[nH]c(-c3ccc(C)cc3)c(C=O)c2c1 3675375 ZRXKWYQQABTSBO-UHFFFAOYSA-N 291.394 5.298 0 1 CKAF Cc1cccc(C)c1-c1ccc(-c2nc(C)c(C)[nH]2)s1 45365206 RBNSDXDFKMUCRV-UHFFFAOYSA-N 282.412 5.039 0 1 CKAF CCCCC[C@H](C)NCc1ccccc1-c1ccccc1 72180349 QXFIPUVIJSKSSZ-KRWDZBQOSA-N 281.443 5.412 0 1 CKAF CC/C=C\CC/C=C/C=C(/O)CCCCCCCC(=O)O 100363055 YUPHIKSLGBATJK-OBKPXJAFSA-N 294.435 5.546 0 1 CKAF endogenous,in-man C[C@H]1CC[C@]2(C)C=CCC[C@@H]2[C@@]1(C)/C=C\c1ccoc1 101219721 IFZUZCSOFBZZPX-YGINWGFESA-N 270.416 5.702 0 1 CKAF CC(C)=CCC/C(C)=C/Cn1ccc2cc(F)ccc21 140847478 VGIFBAWAFBLYNF-OQLLNIDSSA-N 271.379 5.473 0 1 CKAF CC(C)=CCC[C@@H](C)[C@@H]1/C=C/[C@@](C)(O)CC/C=C(/C)CC1 238787535 QJEFVGHQTVXCQD-UAZPTCSYSA-N 290.491 5.813 0 1 CKAF CC(C=CC=C(C)C1=C(C)CCCC1(C)C)=CC(=O)O 2356428807 YDLAGEZWALZWQA-UHFFFAOYSA-N 274.404 5.046 0 1 CKAF CCCCC[C@](C)(O)c1cccc(OCc2ccccc2)c1 25986279 RHRRHSCDURCKBH-FQEVSTJZSA-N 298.426 5.053 0 1 CKAF CCCCC/C=C\C=C/CCCCCCCOC(C)=O 33839811 PYPLKNKCAXASCM-QRLRYFCNSA-N 280.452 5.583 0 1 CKAF CC(=O)CCC1=C(C)CC[C@@H]2C(C)(C)CCC[C@]12C 38881132 FYTVLSLHXKPOEQ-SJLPKXTDSA-N 262.437 5.299 0 1 CKAF Cc1[nH]c2cc(Cl)c(F)cc2c1-c1cccc(Cl)c1 587628562 OFWAOPABZZBLBH-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF Cc1[nH]c2cccc(F)c2c1-c1c(Cl)cccc1Cl 587632867 LKUISHXRNNWLAG-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3ncccc3C)c(C)c2c1 587643379 DUIKSCURNYWFCO-LBPRGKRZSA-N 278.399 5.360 0 1 CKAF Cc1cc(C)c2cc(C3=CCCCC3)c(C)nc2c1 653905268 WKEPDBATSXCFTN-UHFFFAOYSA-N 251.373 5.117 0 1 CKAF CCC[C@H](C)[C@@H]1CC[C@H]2c3ccc4c(c3CC[C@H]12)CCCC4 2356617996 ZXKZEOUPJRWFGU-RNCHUUSHSA-N 296.498 6.058 0 1 CKAF CC(C)=C1[C@H](C)C[C@H]2c3occc3CC[C@@]1(C)C2(C)C 2356700690 VEYQXDWKIHYVRK-FRIZHTMISA-N 272.432 5.718 0 1 CKAF CC[C@](F)(C(=O)c1ccc2ccccc2c1)c1ccccc1 230513227 UEQLOWXRLACTAS-HXUWFJFHSA-N 292.353 5.298 0 3 CKAF CC[C@H](c1ccc(O)cc1C)[C@H](CC)c1ccc(O)cc1C 2021332 IQBLHYZSOLBYHP-ROUUACIJSA-N 298.426 5.402 0 1 CKAF Fc1ccc2c(/C=C/c3cccc(Cl)c3)c[nH]c2c1 72105940 QVLSHKFUFJNOKF-SNAWJCMRSA-N 271.722 5.131 0 1 CKAF Cc1ccc(C(C)(C)C(C)(C)c2ccc(C)cc2)cc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c1ccc2[nH]c(-c3cccc(N)c3)c(C)c2c1 587642262 KTHUWUPEDYGDMF-GFCCVEGCSA-N 278.399 5.239 0 1 CKAF CC1=CCC2=CC[C@@H](C)[C@@](C)(CCC(C)=CCC1)[C@@H]2C 2356598795 BDKFAJAKPXTVOO-QWFCFKBJSA-N 272.476 6.452 0 1 CKAF CC1(C)CCC[C@]2(C)[C@H]3CC[C@H]4C[C@]3(CC[C@H]12)C[C@]4(C)O 85615619 FZSRMADKTOBCNT-BTRLNHGYSA-N 290.491 5.170 0 1 CKAF in-man CC1=C[C@@H](c2occc2C)C[C@](C)(C=Cc2occc2C)C1 2356472526 ZZKYIXZFKUGPRI-YLJYHZDGSA-N 296.410 6.033 0 1 CKAF CCCCCC=CCCCCCCCCCC(=O)OC 2356567174 KRLPVMAHPYGQTH-UHFFFAOYSA-N 282.468 5.807 0 1 CKAF Oc1c(Cc2ccc3ccccc3c2)ccc2ccccc12 27195880 NAIZARKZXWBYBV-UHFFFAOYSA-N 284.358 5.289 0 1 CKAF Cc1c(O)c([C@@H]2C=CCCC2)cc([C@H]2C=CCCC2)c1O 49808071 XUNBDQOEABPODR-GASCZTMLSA-N 284.399 5.054 0 1 CKAF CCC[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 66262384 JKVACNKTSRKZPZ-FYIGHOIKSA-N 298.470 5.665 0 1 CKAF Cc1ccc(NCc2ccc3c(c2)C=CC(C)(C)O3)c(C)c1 82157635 MSDMWJXAZFIVSX-UHFFFAOYSA-N 293.410 5.100 0 1 CKAF CCCCC/C=C/C/C=C/CCCC[C@@H]1CCC1=O 95619683 DAVBRGLWAOXZKF-RHMLPBATSA-N 262.437 5.609 0 1 CKAF endogenous,in-man CC(C)=CC/C=C(/C)[C@H]1C/C=C(/C)CC/C=C(/C)CC1 238781202 RJFRLXFXOBUPFW-JYFVTBMVSA-N 272.476 6.762 0 1 CKAF C=C(c1ccc2c(ccn2C)c1)c1cc(C)nc2ccccc12 1857572823 FAOPDTWZORDBSE-UHFFFAOYSA-N 298.389 5.096 0 1 CKAF CCCCC=CCCCCC[C@@H](C)CCCCC(=O)O 2356578980 MSMHAJYRIOTSSP-QGZVFWFLSA-N 282.468 5.964 0 1 CKAF CCCCCC=CCCO[C@@H]1CC[C@@H](CCCCC)O1 2356655654 JVLXLSOXUZLODI-MSOLQXFVSA-N 282.468 5.615 0 1 CKAF CC1=CCC[C@]2(C)CC[C@]3(O)[C@H](C)CC[C@H](C(C)C)[C@@H]3[C@@H]12 2356791145 GLDYHQZPJZFRDZ-PJBUMPDVSA-N 290.491 5.192 0 1 CKAF CCC[C@H](C)CCCCC[C@@H](C)CCCC(C)=O 15120867 VMRHXPSMLGLNCM-JKSUJKDBSA-N 254.458 5.769 0 1 CKAF Cc1ccc(-c2cc(N)cc(-c3ccc(C)cc3)c2)cc1 103289775 ZOGLTDWYRCOCLI-UHFFFAOYSA-N 273.379 5.220 0 1 CKAF CSc1ccc2nc(/C=C(\C)CCC=C(C)C)[nH]c2c1 587966740 GKJYDBHEZNPZIC-JLHYYAGUSA-N 286.444 5.435 0 1 CKAF C/C1=C\C[C@H](O)/C(C)=C/CC2=CC[C@H](C(C)C)[C@@]2(C)CC1 238741992 XMRZBYLPBMUDBV-OSOVCHPBSA-N 288.475 5.423 0 1 CKAF [C-]#[N+]c1ccc(C)cc1-c1ccc(C(F)(F)F)cc1 473114971 PWXLUKPBTHNPTN-UHFFFAOYSA-N 261.246 5.232 0 1 CKAF CC(C)=CCC[C@]1(C)C=Cc2c(O)cc(C)c(Cl)c2O1 14448026 DNMKGIIERXLHEW-QGZVFWFLSA-N 292.806 5.265 0 1 CKAF CC(C)=CCC/C(C)=C/CC[C@@](C)(O)[C@H]1CC=C(C)CC1 33831399 YGPABMQZQTXEOE-ZVIVXHKUSA-N 290.491 5.957 0 1 CKAF biogenic,in-vitro CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)CC=C(C)CC[C@@H]12 238768157 RPJOZIRKJMLTLU-MUGJNUQGSA-N 290.491 5.647 0 1 CKAF CCCC(=CCl)CC[C@H](C)C=C(C)[C@@H]1OC(=O)C[C@@H]1C 2356506075 AIPQHTGCAGXNLG-JDFRZJQESA-N 298.854 5.223 0 1 CKAF CC(C)=CCC=C(C)[C@]1(C)CC[C@@]2(C)[C@@H]1[C@H]1[C@@H](C)CC[C@H]12 2356667069 SHNCISVMNQCDHY-PNNDDZTBSA-N 286.503 6.388 0 1 CKAF CC/C=C/C/C=C/C=C/CCCCCCCCC(=O)O 33820310 DASDQNZKDMCAQF-SIRUGEDZSA-N 278.436 5.661 0 1 CKAF CC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C1=C(C)C[C@](C)(O)O1 299816586 HBTWRDZVMBFOOH-RYLWFFKPSA-N 294.479 5.434 0 1 CKAF CC/C(=C/c1nc2cc(C)cc(C)c2[nH]1)c1ccc(C)cc1 587965982 FHNIHVLTZRYPCD-VBKFSLOCSA-N 290.410 5.439 0 1 CKAF CC[C@H](C)CC[C@]1(C)C2=CCC[C@H](C)[C@]2(C)[C@@H](O)C[C@@H]1C 2356737569 DQZAHRZEFPFGIR-GJCUDGATSA-N 292.507 5.582 0 1 CKAF C/C=C\C=C\C=C\CCCCCCCCCOC(C)=O 59725306 RHQLQUKJKWSMFG-ZRGCPWHVSA-N 278.436 5.359 0 1 CKAF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\CO)C(C)(C)CC=C1 136356917 XWCYDHJOKKGVHC-HWCYFHEPSA-N 284.443 5.286 0 1 CKAF Cc1cccc2c3c(ccc12)[C@@H]1[C@@H](C)[C@H](C)CC[C@]1(C)CC3 146482117 FLYVWXGQNHFYKN-FMDDFRTKSA-N 292.466 6.250 0 1 CKAF COc1ccc(-c2sc(-c3ccc(C)cc3)nc2C)cc1 299838008 PWZZZGYUAVPIFD-UHFFFAOYSA-N 295.407 5.103 0 1 CKAF CCC=CCCCCCCCCCCCC(=O)O 2356403763 UFRASUJYZLLIJC-UHFFFAOYSA-N 254.414 5.328 0 1 CKAF CC(=CCO)CC[C@]1(C)[C@@H](C)CC=C2[C@@H]1CCCC2(C)C 2356715878 VHFDWNJLUATPID-XKGZKEIXSA-N 290.491 5.504 0 1 CKAF Cc1c(-c2ccccc2)c2cccc3c2n1[C@@H](C)[C@@H]3C 1514951 HUDXTBHOFHDAKA-STQMWFEESA-N 261.368 5.295 0 1 CKAF biogenic C/C1=C\CC/C(C)=C/C[C@@](O)(C(C)C)CC/C(C)=C/CC1 34275578 ZVWXZFYWLABNOW-KPGNMOGWSA-N 290.491 5.957 0 1 CKAF C/C1=C\C[C@]2(C)CC=C(C(C)(C)O)[C@H]2CC/C(C)=C/CC1 40834749 FSJNSCXEWKRPRT-HLFWTJLRSA-N 288.475 5.567 0 1 CKAF OCCCCCCCC[C@H]1CC[C@@H]2[C@@H]3[C@H]4CC[C@H]4[C@H]3[C@@H]2C1 231931980 ZUEUBOPHBYHSPF-FLIUJYPFSA-N 290.491 5.028 0 1 CKAF CC1(C)CC[C@@H]2c3ccc(O)cc3C[C@]3(C)CCC[C@@H]1[C@H]23 1857551718 XSUIDQQMCJINRO-XSYGEPLQSA-N 284.443 5.275 0 1 CKAF CCC[C@@H](C)CCCCCCCCC[C@@H](C)CCC(=O)O 33820198 QZEMXPHXFNUFBC-QZTJIDSGSA-N 298.511 6.434 0 1 CKAF CCCC[C@@H](C)CCCCCCCCCCCC(C)=O 138407080 FUVQABBYCOUMQQ-GOSISDBHSA-N 282.512 6.693 0 1 CKAF Fc1cccc2nc(/C=C/c3cccc4ccccc34)[nH]c12 587966942 FLDWKRXUCOQGHL-VAWYXSNFSA-N 288.325 5.026 0 1 CKAF FC1CCC([C@H](C[C@H]2CCCCN2)C2CCCCC2)CC1 1772611912 BOSPREAOFPRHFA-CSODTCANSA-N 295.486 5.243 0 1 CKAF CC1=C2C[C@@]3(C)CC[C@H](C(C)C)[C@H]3CC[C@H](C)C2=CC1 238753794 XMKOZZYOXTVKCX-YDGZCJQPSA-N 272.476 6.142 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(Cc3ccc(F)cc3)c(O)c2c1 587640460 DOXLBQJREZEWLY-LBPRGKRZSA-N 297.373 5.117 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2cc(C)c(C)cc2[nH]1 587967860 MYPUQSLPNDBUPX-LCYFTJDESA-N 268.404 5.329 0 1 CKAF CC1(C)CCCN(CCCC[C@@H]2CCCc3ccccc32)C1 13759845 JAJILYYYWBUWHZ-LJQANCHMSA-N 299.502 5.399 0 1 CKAF CCCCCC=C[C@@H](O)CCCCCCCCCC(=O)O 2356494008 ONAMALXVRDKFRJ-QGZVFWFLSA-N 298.467 5.079 0 1 CKAF CCCC[C@H](C)[C@H](O)c1cccc(OCc2ccccc2)c1 25990658 ICYFKBPUPGCURX-JXFKEZNVSA-N 298.426 5.125 0 1 CKAF CC/C=C\CCCCCCCCCC(=O)C(F)(F)F 103206120 HDXWQOOZLMZQJR-ARJAWSKDSA-N 278.358 5.595 0 1 CKAF CC1=CCCC(C)(C)[C@@H]1CC[C@H](C)CCC[C@H](C)CCO 195121674 KKUMGESABLODEG-ZIFCJYIRSA-N 294.523 5.974 0 1 CKAF Cc1c(-c2cccc(Cl)c2F)[nH]c2cccc(F)c12 587634188 DMXZRGPWQQINEA-UHFFFAOYSA-N 277.701 5.075 0 1 CKAF CCCCN1c2ccccc2Sc2ccccc21 39471696 ROSJCZCZPCVEPI-UHFFFAOYSA-N 255.386 5.089 0 1 CKAF CN1[C@@H](CCCc2ccccc2)CCC[C@H]1c1ccccc1 40379496 GCAJSTAQESWEIC-SFTDATJTSA-N 293.454 5.235 0 1 CKAF CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]1[C@](C)(CO)CCC[C@@]12C 85600946 CYOURYOZWLIJFB-ZGXWSNOMSA-N 288.475 5.114 0 1 CKAF in-vitro CCC(C)(C)c1ccc(-c2nc3c(F)cccc3[nH]2)cc1 586879950 ALPFRXSDWXGLKO-UHFFFAOYSA-N 282.362 5.057 0 1 CKAF CC(C)c1cc2c(cc1O)C[C@H]1CCCC(C)(C)[C@@H]1CC2 2356751673 CTGBTJGCCXVGNP-CRAIPNDOSA-N 286.459 5.447 0 1 CKAF C=C/C(C)=C\C[C@@H]1[C@@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 238752409 ZAZVCYBIABTSJR-UGXTWUNDSA-N 290.491 5.502 0 1 CKAF Cc1cc(C)c2[nH]c(-c3c(C)ccc4ccccc34)nc2c1 586883114 GFQLHECEYCCGGF-UHFFFAOYSA-N 286.378 5.308 0 1 CKAF CCCC(CCC)C(=O)c1coc2ccc(Cl)cc12 587276967 XTXJEGNQSBEODC-UHFFFAOYSA-N 278.779 5.485 0 1 CKAF CC(C)c1[nH]c2cccc(F)c2c1-c1ccc(F)cc1 587634161 CDZXXSUZACVCGE-UHFFFAOYSA-N 271.310 5.237 0 1 CKAF Cc1ccccc1C(C)(C)c1nc2ccc(Cl)c(C)c2[nH]1 587954784 FSWIWRSYTKEKJL-UHFFFAOYSA-N 298.817 5.159 0 1 CKAF CC1=CP(=O)(OC(C)C)C=C(C)C1=C(Cl)Cl 1630768 QKVYUTXWNAUOFB-UHFFFAOYSA-N 281.119 5.200 0 1 CKAF C/C(=C\CO)CCC[C@@H](C)CC[C@H]1[C@@H](C)CCCC1(C)C 14921170 UDNYCQANCWSNDB-OBBOGMPJSA-N 294.523 5.974 0 1 CKAF CCCCCC/C(=C/CCCCC(=O)O)c1cccnc1 26740877 FVTLFDUBJIJAPV-WJDWOHSUSA-N 289.419 5.080 0 1 CKAF C[C@@]12CCC[C@@](C)(CO)[C@H]1CC[C@@]13CC[C@@](C)(CC[C@H]12)C3 201124383 RLWRLVVSEHTLRR-FGSPNWDHSA-N 290.491 5.172 0 1 CKAF CCCCC/C=C\C/C=C/C/C=C\C/C=C\C(=O)O 238762762 FNRXVXCSSFNMSP-MLFLMRJSSA-N 262.393 5.046 0 1 CKAF CCCCCCc1ccc(Nc2nc(C)cs2)cc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c2ccc(-c3ccc[nH]3)[nH]2)N=C1C 2356306945 UWLOAAIZPLISDF-UHFFFAOYSA-N 293.414 5.332 0 1 CKAF CCC=CCC=CCC=CCCCCC=CCC(=O)OC 2356678746 RTYVEHUZUZQYKQ-UHFFFAOYSA-N 290.447 5.525 0 1 CKAF CCCCCC[C@@H]1C[C@H]1CCCCCCC(=O)O 2356807097 WDBCAZUOLZZIEJ-HUUCEWRRSA-N 254.414 5.018 0 1 CKAF CCCCC[C@@H](O)c1cccc(/C=C\c2ccccc2)c1 25987194 SVDHVCQBIRLIRP-HMZRMUTASA-N 280.411 5.471 0 1 CKAF CC(C)C1=CC2=CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]2C[C@H]1O 238777338 YCMQEUBCQCWNGK-FTEYMNFISA-N 288.475 5.112 0 1 CKAF Cc1nc2cccc3c2c(c1C1CCC1)-c1ccccc1C3=O 587205537 BPIMSDXOSMBOTD-UHFFFAOYSA-N 299.373 5.022 0 1 CKAF Cc1ccc2nc(/C=C/c3cccc4ccccc34)[nH]c2c1 587969388 RXZWOOXKAXFYET-ZRDIBKRKSA-N 284.362 5.195 0 1 CKAF CC1=C2C[C@]3(C)CCC(C)(C)[C@@H]3[C@@H]3CC[C@H](C)[C@@]23CC1 2356324106 GQNONAWUSDSPNL-NHQOTNMQSA-N 272.476 5.975 0 1 CKAF CC1=CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@]23C)[C@@H]1CO 2356424401 URRUSDHNWZECKY-GNVJSZRZSA-N 290.491 5.194 0 1 CKAF C[C@@H]1CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]2(C)C1 2356457037 AUURGXHGUYRONO-DARIXABFSA-N 262.481 6.055 0 1 CKAF CC1=CC(C)(C)Nc2cc3c(cc21)-c1c(F)ccc(F)c1C3 24611213 PECGBIWHNLKBOG-UHFFFAOYSA-N 297.348 5.143 0 1 CKAF CN(C)[C@@H]1Cc2ccccc2[C@@H](C2CCCCCCC2)C1 205434458 CEQYBPQHHPEWRH-UYAOXDASSA-N 285.475 5.007 0 1 CKAF O=C(c1ccc(-c2ccccc2)cc1)c1coc2ccccc12 321895290 MFASEWOZSKAKRG-UHFFFAOYSA-N 298.341 5.331 0 1 CKAF CC1=C(/C=C/C(=C\C=C\CN)C(C)(C)C)C(C)(C)CCC1 1857606245 CZBAJYZUMSJBDD-YNKFXXKGSA-N 287.491 5.557 0 1 CKAF CC1(C)CCC[C@]2(C)[C@@H](C=Cc3ccoc3)CCC[C@H]12 2356448896 STILUCCUBLROHD-ZHALLVOQSA-N 272.432 5.926 0 1 CKAF CC(C=CC1=C(C)C=CCC1(C)C)=CC=CC(C)=CC(=O)O 2356519239 SYESMXTWOAQFET-UHFFFAOYSA-N 298.426 5.379 0 1 CKAF CC[C@H](C)CCCC=CCCCCCCCC(=O)O 2356619533 JSOOUDKFWVPPEF-INIZCTEOSA-N 268.441 5.574 0 1 CKAF CC(C)(C)c1ccc2c(ccn2-c2ccc(F)cc2)c1 13489970 LKTSQUIZGWIGAG-UHFFFAOYSA-N 267.347 5.067 0 1 CKAF CCCCCC[C@H]1Oc2c(C)c(C)c(O)c(C)c2S1 29245293 VBDXIKNSZNVCPT-ZDUSSCGKSA-N 280.433 5.098 0 1 CKAF CCCCCC[C@@H](C)CCCCC[C@H](C)CCCC 59105115 SHRABZPQLACWEN-RTBURBONSA-N 268.529 7.370 0 1 CKAF CC1=C[C@@H](c2ccc(C)cc2)C=C(c2ccc(C)cc2)O1 71928360 OWGMYMLGLRTYRO-LJQANCHMSA-N 276.379 5.362 0 1 CKAF CCCCCC[C@@]12N[C@H](Cc3ccccc31)c1ccccc12 100659996 AQMOWXBEYOPHHS-NHCUHLMSSA-N 291.438 5.101 0 1 CKAF C[C@H]1CC[C@H]2[C@@](C)(CC[C@@H]3C(C)(C)CCC[C@]23C)[C@@H]1C 238751538 VITLFESFCZRALP-OWNFYUOCSA-N 276.508 6.301 0 1 CKAF O=C1CCCCC/C=C2\CC[C@H](Sc3ccccc3)[C@@H]12 138583299 KWXGJKUBWQUIKN-MLCXVWHNSA-N 286.440 5.017 0 1 CKAF CCC=CC[C@@H](O)C=CC=CCC=CCC=CCCCF 2356429440 UULCYXMGNLOLHW-LJQANCHMSA-N 292.438 5.458 0 1 CKAF CCC/C=C/CC/C=C/CC/C=C/CCCCC(=O)O 33820305 QWIGRJKFODXCPT-UJIFBZJGSA-N 278.436 5.661 0 1 CKAF CC/C=C\C/C=C/C/C=C/CCCCCCCC(=O)O 33822145 DTOSIQBPPRVQHS-YSFKBSJESA-N 278.436 5.661 0 1 CKAF CC1=CC[C@H]([C@@H](C)CCNc2ccc(Cl)cc2)CC1 49784511 VTBSZTAWDIKLHZ-GJZGRUSLSA-N 277.839 5.525 0 1 CKAF Fc1ccc2c(-c3ccccc3)c(-c3ccncc3)[nH]c2c1 587637022 TUDIPWZOWCONFQ-UHFFFAOYSA-N 288.325 5.036 0 1 CKAF Cc1ccc(-c2csc(C3CCCC3)n2)cc1C 587920372 ITDBWEREXIIJTJ-UHFFFAOYSA-N 257.402 5.085 0 1 CKAF CC1(C)CC[C@@H]2c3cccc(O)c3C[C@]3(C)CCC[C@@H]1[C@H]23 1857558117 JIIUXHRHGURPOR-BIJSTVTOSA-N 284.443 5.275 0 1 CKAF CCCCc1ccc2[nH]c(-c3ccc(F)cc3)c(C=O)c2c1 3675394 XBUGLVJORBICMP-UHFFFAOYSA-N 295.357 5.129 0 1 CKAF C[C@@]12CCc3occc3[C@@H]1CC[C@]13CC[C@H](CC[C@@H]12)C3 29207509 CYBIKYVNTBWGPE-PKEBMLEUSA-N 270.416 5.306 0 1 CKAF CCC[C@H](C)CCCCCCCCC[C@H](C)CCC(=O)O 33820201 QZEMXPHXFNUFBC-ROUUACIJSA-N 298.511 6.434 0 1 CKAF CC(C)(C)C[C@@H](c1ccc(Cl)cc1)[C@H]1CCCCN1 35090424 DLVMQSXQUZPAKP-JKSUJKDBSA-N 279.855 5.002 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C)c(-c3ccccn3)c2c1 587644520 YVCAWCQDSIUUBV-GFCCVEGCSA-N 264.372 5.052 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2ccc(OC(C)C)cc2[nH]1 587968794 UEVJZWCHQJWNFV-PTNGSMBKSA-N 298.430 5.500 0 1 CKAF CC(C)c1ccc(NC(=N)Nc2ccc(C(C)C)cc2)cc1 13733773 WIULPOAMZNPPJM-UHFFFAOYSA-N 295.430 5.392 0 1 CKAF in-vivo CCCCC/C=C(/c1ccccc1)c1cccnc1 39645459 AYFODBQZBISICO-AQTBWJFISA-N 251.373 5.094 0 1 CKAF CC(C)c1ccc2c(c1)[C@@]1(C)CC[C@H](C)C(C)(C)[C@@H]1CC2 73354627 NDHKDVPCEWFXSW-PAXLWEDBSA-N 284.487 6.086 0 1 CKAF Cc1ccc(-c2nc(-c3cccc(Cl)c3)cs2)cc1C 587920063 CKDMPYGXEHAHQS-UHFFFAOYSA-N 299.826 5.747 0 1 CKAF CC1=C[C@H](c2occc2C)C[C@](C)(C=Cc2occc2C)C1 2356472523 ZZKYIXZFKUGPRI-FXAWDEMLSA-N 296.410 6.033 0 1 CKAF CCCCC[C@@H]1CCC[C@H]([C@@H](C)c2ccc(C=O)cc2)C1 2356773114 RJAVBQKZWWOAOJ-QKLQHJQFSA-N 286.459 5.989 0 1 CKAF CCCCCC[C@@H](O)/C=C/CCCCCCCCC(=O)O 33822269 KQSRBPJISPYLOS-OKACTXMXSA-N 298.467 5.079 0 1 CKAF Cn1ccc2c(-c3ccc(F)cc3)cc3c(c21)[C@H]1CC[C@@H]3C1 72138595 QFXAQZWMWLGSSL-KGLIPLIRSA-N 291.369 5.349 0 1 CKAF CC(C)c1c(-c2ccccn2)[nH]c2cc(Cl)c(F)cc12 587632280 SOVCJHOJJXOXFL-UHFFFAOYSA-N 288.753 5.146 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3ccc(F)cc3O)c(C)c2c1 587640969 HOYJRBYYFCNHRA-NSHDSACASA-N 297.373 5.502 0 1 CKAF C[C@@H]1CC[C@H]2[C@@]3(C)[C@H](C[C@@H]4[C@H](C)CCC[C@]42C)OCC[C@H]13 2356348061 XKTUNHQVVRTGNO-KTUUXENYSA-N 290.491 5.290 0 1 CKAF CCC=CCC=CCC=CCC=CCC=CCC(=O)OC 2356413405 BFGFXYUDHGJDNW-UHFFFAOYSA-N 288.431 5.301 0 1 CKAF CC(C=C[C@H](O)c1cccc(C)c1C)=CC=CC(C)C 2356512305 XSPCADAEZUXHRH-IBGZPJMESA-N 270.416 5.052 0 1 CKAF CC1=CCC[C@]2(C)CC[C@@]3(O)[C@H]([C@H]12)[C@@H](C(C)C)CC[C@H]3C 2356791144 GLDYHQZPJZFRDZ-JWLCQNFESA-N 290.491 5.192 0 1 CKAF SC1=C2CCCCCC2=NC2(CCCCCC2)S1 33488810 SCKHDRYERZTSKY-UHFFFAOYSA-N 281.490 5.330 0 1 CKAF CC(C)=CCC[C@H](C)[C@@H]1CC[C@H](C)[C@@]23[C@@H]1[C@H]2[C@@H](C)C[C@H]3O 2356800385 PZVPIRPZIOOHRC-AFSDYGTFSA-N 290.491 5.048 0 1 CKAF c1ccc(CCc2ccccc2OCc2ccccc2)cc1 36248237 BMTUNIXXDMVUOW-UHFFFAOYSA-N 288.390 5.051 0 1 CKAF in-vivo CCc1ccc2oc(-c3cc4c5c(cccc5n3)CC4)cc2c1 587215466 IILGFHNPYWHSHO-UHFFFAOYSA-N 299.373 5.309 0 1 CKAF CC1=C[C@@H](O)[C@H](CCCCC(C)C)CCC(C)=CCC1 2356385141 SYFFPTUUSYNSBD-RTBURBONSA-N 278.480 5.647 0 1 CKAF CCCC[C@@H]1Cc2c(Cl)cccc2[C@@H](c2ccccc2)N1 72182341 MDKJLOKHHAFKLT-DNVCBOLYSA-N 299.845 5.134 0 1 CKAF C/C=C(C)\C=C\C[C@@H](C)CC/C=C(\C)CCC=C(C)C 136502489 CTWXWPULAJHYOJ-NXAZONQLSA-N 274.492 7.008 0 1 CKAF CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](C)O 146417292 KDDUWYKXAGXUSS-GCVUPTOQSA-N 296.520 5.520 0 1 CKAF CC[C@@H](C)CCCCC/C=C\CC/C=C\CCCC(=O)O 169621910 RYYKVAYQZKMXOB-UHGSMSRYSA-N 294.479 6.131 0 1 CKAF CCc1ccc(-c2nc3c(C)cc(Cl)cc3[nH]2)cc1CC 586881830 ZKVAZMNTARGSLI-UHFFFAOYSA-N 298.817 5.317 0 1 CKAF CCCC/C=C/c1nc2ccc(C(C)(C)C)cc2[nH]1 587965859 PWGLPCIXKQSXPQ-CMDGGOBGSA-N 256.393 5.064 0 1 CKAF O=Cc1c(-c2ccc(Cl)cc2)sc2ccccc12 28816736 HIRIYMQFSWAGQA-UHFFFAOYSA-N 272.756 5.034 0 1 CKAF CC(C)[C@H]1CCC[C@H]2[C@@H]3[C@H](C)CCC[C@@]3(C)CC[C@]21C 59779186 DKVPTVNYCBDANA-MILMJNAHSA-N 276.508 6.301 0 1 CKAF CCCCC[C@H](C)NCc1cccc(-c2ccccc2)c1 72182655 UIOLVCKVSYFBJN-KRWDZBQOSA-N 281.443 5.412 0 1 CKAF CCCC/C=C\CCCCCCCCCCOC=O 147701281 ICMRKBGNISBFNF-WAYWQWQTSA-N 268.441 5.417 0 1 CKAF CCc1ccc2nc(-c3c(CC)oc4ccccc34)[nH]c2c1 586904048 QCRDFJLKWGLGAC-UHFFFAOYSA-N 290.366 5.101 0 1 CKAF Cc1[nH]c2cc(F)ccc2c1-c1ccccc1C(F)(F)F 587633843 LTTGUYVHLRBYPP-UHFFFAOYSA-N 293.263 5.301 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3ccc(O)cc3)c(NC)c2c1 587642905 PVNGQRBCGDVJMX-LBPRGKRZSA-N 294.398 5.096 0 1 CKAF CC(/C=C/C[C@@H](C)CCCC(C)(C)C)=C\C(=O)OC(C)C 29306941 MAEISQIRYYDHPQ-GYMWBFJFSA-N 294.479 5.683 0 1 CKAF Cc1cc(-c2cscc2-c2ccc(O)c(C)c2)ccc1O 84654392 GXKMIPCPCYYRKN-UHFFFAOYSA-N 296.391 5.110 0 1 CKAF Cc1cc(C)c2[nH]c([C@H](C)SCc3ccccc3)nc2c1 586962198 BYPGBGJTBLQGPP-AWEZNQCLSA-N 296.439 5.174 0 1 CKAF Cc1[nH]c2ccc(F)c(Cl)c2c1-c1cccc(Cl)c1 587628558 NZCLIRCOECOTSO-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF Cc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2cccc(F)c12 587632470 DETBKXZNTAXHNU-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2cc(Cl)c(F)cc2[nH]1 587969241 XBIUYORLSMQVIX-YRNVUSSQSA-N 292.785 5.505 0 1 CKAF c1ccc2c(-c3nc4ccccc4n4cccc34)cccc2c1 653878759 HRLCQBWTRCGNJC-UHFFFAOYSA-N 294.357 5.308 0 1 CKAF CC1=C[C@H](O)CC(C)=CCC2=CC[C@H](C(C)C)[C@]2(C)CC1 2356312818 MBNPQTSGPKULRQ-VAMGGRTRSA-N 288.475 5.423 0 1 CKAF Fc1cc(-c2ncc(Cl)cc2Cl)c2cccccc1-2 1859946 KDXMUIFUWBJWFQ-UHFFFAOYSA-N 292.140 5.299 0 1 CKAF CC[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 2557247 JWMFYGXQPXQEEM-URNIPBEBSA-N 288.519 6.445 0 1 CKAF biogenic Cn1ccc2cc(/C=C/c3ccc4ccccc4c3)ccc21 28117157 QBMGSMWMFSAZOI-VOTSOKGWSA-N 283.374 5.502 0 1 CKAF C/C1=C\CC/C(C)=C/[C@H](O)[C@H](C(C)C)CC/C(C)=C/CC1 36432367 HVZNIISBCURSMR-FYPJZNKHSA-N 290.491 5.813 0 1 CKAF CC1=C[C@@]23CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2CC[C@@H]1C3 59064323 DQUHDYWUEKWRLN-FPPGBKCQSA-N 272.476 5.975 0 1 CKAF CCCC/C=C\C=C/CCCCCCCOC(C)=O 59725280 IXHOWPHRHRFHPB-JPDBVBESSA-N 266.425 5.193 0 1 CKAF C/C=C\[C@H](C)/C=C(/C=C(C)/C=C/c1ccccc1)CC 140146560 KQGYMMGKJDWLFH-BHOAAOKXSA-N 266.428 6.195 0 1 CKAF CCCCC/C=C\C/C=C\C/C=C\C/C=C\C(=O)O 238762738 FNRXVXCSSFNMSP-DOFZRALJSA-N 262.393 5.046 0 1 CKAF Fc1cccc2nc(-c3cccc(-c4ccsc4)c3)[nH]c12 587026608 VWUORRNBBUNDQW-UHFFFAOYSA-N 294.354 5.098 0 1 CKAF C[C@H](c1cc2c3c(cccc3n1)CC2)C1CCCCC1 587214089 OHNDENUFKAPBAI-ZDUSSCGKSA-N 265.400 5.017 0 1 CKAF Cc1c(Cl)ccc2nc(CC3CCC(C)(C)CC3)[nH]c12 587963678 QEKUKKOLTJOLGQ-UHFFFAOYSA-N 290.838 5.284 0 1 CKAF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2NCCCC[C@@]21C 5962609 UCGJCAGQAMYVHQ-BSDSXHPESA-N 265.485 5.007 0 1 CKAF CCCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1 29124293 WMICXNJEJDOUPN-SJLPKXTDSA-N 274.448 5.173 0 1 CKAF in-vivo CSc1ccc(Nc2ccc(F)c3ccccc23)cc1 95554532 ZASHCLGRYXQXQN-UHFFFAOYSA-N 283.371 5.444 0 1 CKAF CCC[C@@H](C)CCCCCCCCC[C@@H](C)CC 148613440 XDFBSNGOKYBOTG-ZWKOTPCHSA-N 254.502 6.980 0 1 CKAF COc1ccc(CCCCCCCc2ccccc2O)cc1 1857641711 OGLWBPXGSOGEAQ-UHFFFAOYSA-N 298.426 5.137 0 1 CKAF CCCCCCC(=O)CCC=CCCCCCCC(=O)O 2356351104 QAWDFAKVVKKSPM-UHFFFAOYSA-N 296.451 5.288 0 1 CKAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H]4[C@@H](C[C@H]12)[C@@]4(C)C3 59106508 JTJZAWZRQPNBLR-MZGDTODISA-N 272.476 5.665 0 1 CKAF CCCCCC[C@@H](C)CCC[C@H](C)CCCCCC 85643837 GGYJTGMZQZYIOE-RTBURBONSA-N 268.529 7.370 0 1 CKAF CC[C@H](C)CCCCCCCCC/C=C\CCC(=O)O 169621960 OPDYKGFCBUWRRR-LUJNMSEFSA-N 282.468 5.964 0 1 CKAF C/C=C(C)/C=C/[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 231154170 FUOYNUQYIXMTMU-RBNDNAPOSA-N 290.491 5.502 0 1 CKAF CC(C)=CCC[C@@H](C)[C@@H]1CC[C@@](C)(O)[C@H]2CCC(C)=C[C@H]12 238779371 MEDDLWWQEUETQK-UJMXGEILSA-N 290.491 5.502 0 1 CKAF Cc1ccc2[nH]c(-c3cc4c(s3)CC[C@H](C)C4)nc2c1C 587033131 DLTMIYULEVMSNF-JTQLQIEISA-N 296.439 5.033 0 1 CKAF Cc1ccc(-c2csc(COc3ccccc3)n2)cc1C 587920105 ACNXDNJAAHEIPV-UHFFFAOYSA-N 295.407 5.006 0 1 CKAF Cc1c(-c2cc(F)ccc2F)[nH]c2cc(Cl)c(F)cc12 587629414 PAUSRSZGACVRNC-UHFFFAOYSA-N 295.691 5.214 0 1 CKAF CC[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C(C)(C)CCC[C@]23C)C1 96095511 GZHFBZCDMVGRTI-VDWQKOAOSA-N 276.508 6.445 0 1 CKAF in-vitro Cc1ccc(C)c2[nH]c(-c3cc4c(s3)CC[C@@H](C)C4)nc12 587033341 HOCNBAIHRCOCQO-SNVBAGLBSA-N 296.439 5.033 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3ccccn3)c(C(C)C)c2c1 587644345 VTQACVSYFFBLJN-AWEZNQCLSA-N 292.426 5.867 0 1 CKAF CC1(C)CCC[C@@]2(C)C3=C(CC[C@@H]12)C[C@H](C(C)(C)O)CC3 2356426065 OJUDVMSXRJECBQ-SYNHAJSKSA-N 290.491 5.480 0 1 CKAF CCCCCC[C@H]1C[C@H]1CCCCCCC(=O)O 2356807098 WDBCAZUOLZZIEJ-LSDHHAIUSA-N 254.414 5.018 0 1 CKAF C[C@@]12C=Cc3occc3[C@H]1CC[C@]13CC[C@@H](CC[C@@H]12)C3 101179623 CTIKNJCRNJKWCM-ZPFUELKYSA-N 268.400 5.387 0 1 CKAF CC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC 238741206 LRGHKKFXSQEYHY-JSIPCRQOSA-N 278.436 5.359 0 1 CKAF CCc1c(C)ccc2c1CC[C@H]1C(C)(C)C=CC[C@]21C 685935815 ZXQNKMAHWBGRNM-AZUAARDMSA-N 268.444 5.364 0 1 CKAF biogenic,in-vitro CCCCC=CCCCCCCCCC[C@H](C)OC(C)=O 2356533563 KJLQAGXPUMGKSW-SFHVURJKSA-N 296.495 6.195 0 1 CKAF S=c1oc(-c2cccc3ccccc23)cc2ccccc12 98083459 WNKFKEOOIZEXNF-UHFFFAOYSA-N 288.371 5.982 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2cc(C)c(C)cc2[nH]1 587967862 MYPUQSLPNDBUPX-UKTHLTGXSA-N 268.404 5.329 0 1 CKAF C/C(=C/c1nc2cc(C)cc(C)c2[nH]1)C1CCCCC1 587968771 TXISOMNDAMWILI-QBFSEMIESA-N 268.404 5.163 0 1 CKAF CCCCC=C[C@H](C)CCCCCCCOC(C)=O 2356738746 XAIYESIBSJPKNQ-INIZCTEOSA-N 268.441 5.273 0 1 CKAF C/C1=C/CC/C(C)=C/C=C(/C(C)C)CC/C(C)=C\CC1 108564104 UJUWZMUCEGGBOH-ANGPYNCSSA-N 272.476 6.762 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C)c(-c3cccc(Cl)c3)c2c1 587643030 YJGBUTBEBSMNQO-GFCCVEGCSA-N 297.829 6.310 0 1 CKAF CC(C)CCCC[C@@H](C)CCCCCCCC(=O)O 102181456 HOTWXTNEUCIUPL-INIZCTEOSA-N 270.457 5.654 0 1 CKAF Cc1cccc(-c2csc3nc(-c4ccccc4)cn23)c1 299825089 WDOLSRMLSKZLMT-UHFFFAOYSA-N 290.391 5.038 0 1 CKAF CCc1c(-c2ccccn2)[nH]c2ccc([C@@H](C)CC)cc12 587643954 LJHZIYUMTPEMQZ-ZDUSSCGKSA-N 278.399 5.306 0 1 CKAF CC1=CCCC(C)(C)[C@H]1CC[C@H](C)CCC[C@@H](C)CCO 64516168 KKUMGESABLODEG-LMMKCTJWSA-N 294.523 5.974 0 1 CKAF CCCCC/C=C/CCCCCCCCCC(=O)OC 196711180 KRLPVMAHPYGQTH-BQYQJAHWSA-N 282.468 5.807 0 1 CKAF C[C@@H]1C[C@H](c2ccccc2)Cc2nc3cccc4c3c(c21)CC4 587215630 RMEZNXRAJYXRKM-PBHICJAKSA-N 299.417 5.167 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C)CC=C(C)CC[C@H]12 2356504136 FUOLWDALQQTTKB-ZCNNSNEGSA-N 272.476 6.452 0 1 CKAF C=CC(C)=CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)CCC[C@]12C 2356683567 AAWKCAAKYFTATH-QWFCFKBJSA-N 272.476 6.308 0 1 CKAF Cc1ccccc1C1=C(c2ccccc2)Cc2cc(O)ccc21 26650097 RIZYGGODJOADPA-UHFFFAOYSA-N 298.385 5.216 0 1 CKAF C/C1=C\CC2=CC[C@H](C)[C@@](C)(CC/C(C)=C/CC1)[C@@H]2C 136581801 BDKFAJAKPXTVOO-CXFBFUJHSA-N 272.476 6.452 0 1 CKAF CC(C)CCc1nc(-c2cccc(Cl)c2)cs1 587920111 FOFLDDCUEUNWFP-UHFFFAOYSA-N 265.809 5.052 0 1 CKAF Cc1cc(C)c(Nc2cccc(C(F)(F)F)c2)c(C)c1 653835828 APPWDUAMLFWYAD-UHFFFAOYSA-N 279.305 5.374 0 1 CKAF O=C(O)CCCCCCCC=CCCC1CCCCC1 2356372826 NCVYUGKAUDPBAW-UHFFFAOYSA-N 280.452 5.718 0 1 CKAF CC(=CC(=O)O)CC[C@@H]1CCC[C@@H]2[C@H](C)CCC[C@@]12C 2356581941 QQPOPKOZBMEWKE-HPFXQQBRSA-N 278.436 5.040 0 1 CKAF CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)C(=O)O 5758688 PAHGJZDQXIOYTH-FGTMMUONSA-N 298.511 6.146 0 1 CKAF endogenous,in-man Fc1ccc(-c2ccc3c(-c4ccncc4)cccc3c2)cc1 28979124 FSPNLBVHLKAQRO-UHFFFAOYSA-N 299.348 5.708 0 1 CKAF CCCC(=O)c1cc(C(C)(C)C)c2c(c1)[C@](C)(CC)CO2 38981488 FKGNNHBTEOUUSB-LJQANCHMSA-N 288.431 5.027 0 1 CKAF C[C@@H](O)CCCCCCCCCCCCC/C=C/C(=O)O 116273499 RBQZWHDADYSPKE-FYPAKXHLSA-N 298.467 5.079 0 1 CKAF in-vitro CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OCCCCC[C@H]21 140112232 PRJQCOBGFRAHTD-OGWHTMIXSA-N 278.480 5.578 0 1 CKAF CCCCCC=CCC[C@H](O)CCCCCCCC(=O)O 2356750918 BNZYDQIAPCVNAT-KRWDZBQOSA-N 298.467 5.079 0 1 CKAF C[C@@H]1CC(c2ccc(Cl)cc2)=Nc2ccccc2S1 5722970 SRFCVELFGQYQOG-LLVKDONJSA-N 287.815 5.345 0 1 CKAF Cc1ccc(-c2ccc3occ(-c4ccc(O)cc4)c3c2)o1 45283763 YPIFGDIJJZETGV-UHFFFAOYSA-N 290.318 5.374 0 1 CKAF CCCCC/C=C\C=C1\O[C@@H]1CCCCCCCC(=O)O 59206683 LVVCDOSOKGYQFY-JTDAKRDYSA-N 294.435 5.221 0 1 CKAF in-vitro C=C/C(C)=C/C=C/C(C)=C\C=C1/C(C)=CCCC1(C)C 141059814 FWNRILWHNGFAIN-LBRPEFEQSA-N 268.444 6.314 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2ccc3c(c2[nH]1)CCCC3 587966629 CSFVTJSCCQNUTH-FYWRMAATSA-N 294.442 5.591 0 1 CKAF COc1cccc(Nc2cccc3c(C)c(C)sc23)c1 28713599 DRXIULGLNAKJBB-UHFFFAOYSA-N 283.396 5.270 0 1 CKAF CC(/C=C/C[C@H](C)CCCC(C)C)=C\C(=O)NCC(C)C 29252293 AYHNWUDFRYNNDX-XHRNUIPGSA-N 293.495 5.114 0 1 CKAF CC[C@H](C)CCCCCCCCC[C@H](C)CCC(=O)O 33820193 BVGAZFZXQVVCMI-IRXDYDNUSA-N 284.484 6.044 0 1 CKAF C=C/C(C)=C/[C@H](C=C(C)C)C/C=C/c1ccc(OC)cc1 36469361 FNNVIJKTAGXPFS-HDEVANIUSA-N 282.427 5.813 0 1 CKAF CCC/C=C/C/C=C\CCCCCCCC(=O)O 111954927 RVEKLXYYCHAMDF-HTKRNXBHSA-N 252.398 5.104 0 1 CKAF in-vitro CC[C@@H](C)c1ccc2[nH]c(C)c(-c3ccc(C)cn3)c2c1 587643482 FVBACGVSZMXOEE-CYBMUJFWSA-N 278.399 5.360 0 1 CKAF CCCCC=CCCCCCCCCCCCCCCO 2356457675 YFYDQSFDJVMUOJ-UHFFFAOYSA-N 296.539 6.796 0 1 CKAF C=C/C(C)=C/[C@H](O)[C@]1(C)[C@@H](C)CC[C@]2(C)C(C)=CCC[C@H]21 238769832 MUGLAALXCGTVKT-RUWMGWLKSA-N 288.475 5.278 0 1 CKAF CCCC[C@@H](C)CCCC(C)=CCC[C@H](C)C(=O)O 2356567863 BQZPQCYNSGACJA-ZBFHGGJFSA-N 268.441 5.430 0 1 CKAF CCCCCC[C@H]1C[C@@H]1CCCCCCC(=O)O 2356807096 WDBCAZUOLZZIEJ-GJZGRUSLSA-N 254.414 5.018 0 1 CKAF Cc1ccc(CCc2ccc3[nH]c(-c4ccco4)cc3c2)o1 34018847 BAHNUMWKNPDDKW-UHFFFAOYSA-N 291.350 5.115 0 1 CKAF c1ccc(-c2nc(C3CCCCC3)c3sccc3n2)cc1 12477909 KCVWDDMXXRBPRL-UHFFFAOYSA-N 294.423 5.406 0 3 CKAF CC/C=C\C/C=C\CCCCCCCCCCC(=O)O 13525198 JVDHPAUNFBGCFT-CWWKMNTPSA-N 280.452 5.885 0 1 CKAF CC(C)[C@H]1CC[C@H]2[C@]34C[C@H]3C[C@](C)(O)C[C@]4(C)CC[C@]12C 238755502 OOBSPOPUAHRBMY-DUBPVYKHSA-N 290.491 5.026 0 1 CKAF CC=Cc1ccc2oc(-c3ccc(OC)cc3OC)cc2c1 2356438394 DIOUMFOJMGVIPQ-UHFFFAOYSA-N 294.350 5.150 0 1 CKAF Cc1cc2c(C)c(C)sc2cc1Nc1ccccc1 28393920 JLSHJSUMCLFONB-UHFFFAOYSA-N 267.397 5.570 0 1 CKAF c1ccc(COc2c3ccccc3cc3sccc23)cc1 35080126 CXBDLPSAFDSPDB-UHFFFAOYSA-N 290.387 5.634 0 1 CKAF C/C1=C/C=C(/C(C)C)CC/C(C)=C/CC[C@@H](C)CC(=O)C1 146557897 YUNYFWSRJFQWRJ-PJJSUHGBSA-N 288.475 6.021 0 1 CKAF CC1=CCCC(C)(C)[C@@H]1CC[C@@H](C)CCC[C@H](C)CCO 195121686 KKUMGESABLODEG-JENIJYKNSA-N 294.523 5.974 0 1 CKAF CCC(C)(C)c1ccc(-c2nc3c(C)cccc3[nH]2)cc1 586882239 XCXIWVRZLAVEBQ-UHFFFAOYSA-N 278.399 5.226 0 1 CKAF C=C/C(C)=C/C[C@@]1(C)[C@H](C)C[C@H](O)[C@@]2(C)C(C)=CCC[C@H]12 13402217 DFMJXLDPHLWJDW-KSPCMZMESA-N 288.475 5.278 0 1 CKAF biogenic,in-vitro CC[C@@H](C)CCCCCCCCCCC[C@H](C)C(=O)O 33820188 RAHRDOCUVSWWOA-SJORKVTESA-N 284.484 6.044 0 1 CKAF C/C1=C\CC/C(C)=C/CC/C(C)=C/CC(C)(C)/C=C\C1 238757244 SPMBDLTUBLYRCT-DAOFTNDBSA-N 272.476 6.762 0 1 CKAF Cc1[nH]c2c(C)cc(Cl)cc2c1Cc1cccc(F)c1 587624583 NANRQQBAGRNMSR-UHFFFAOYSA-N 287.765 5.168 0 1 CKAF C/C(=C\c1nc2cnc3ccccc3c2[nH]1)C1CCCCC1 587969237 XAFUYFMUKAGRBF-ACCUITESSA-N 291.398 5.095 0 1 CKAF CC(=CCO)CCC1=C(C)CC[C@H]2C(C)(C)CCC[C@@]12C 2356416875 IOHVFDUBRDGOCE-ICSRJNTNSA-N 290.491 5.648 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C3CC3)c(C(=O)C(F)F)c2c1 587642420 NLYJMVFTPVSBEG-SECBINFHSA-N 291.341 5.007 0 1 CKAF CCCC/C=C/c1nc2ccc(Oc3ccccc3)cc2[nH]1 587966084 RPQFSMLOLUWUPY-DHZHZOJOSA-N 292.382 5.559 0 1 CKAF CC[C@@H](c1ccc(C)c(O)c1)[C@@H](CC)c1ccc(C)c(O)c1 27656692 YXZXJVNNNQNQPL-ROUUACIJSA-N 298.426 5.402 0 1 CKAF C[C@H]1C[C@@]23CC[C@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 238753876 IVZWRQBQDVHDNG-GKQOSVPQSA-N 274.492 6.055 0 1 CKAF Cc1c(-c2ccccc2Cl)[nH]c2c(C)cc(Cl)cc12 587623631 KNSYAQAHLSIPML-UHFFFAOYSA-N 290.193 5.759 0 1 CKAF CCCCCC[C@@H](C)CCCCC[C@@H](C)C(=O)OC 2356450214 LXIZVGJMKFASHO-HZPDHXFCSA-N 270.457 5.353 0 1 CKAF CC=C[C@H](C)C=C(C=C(C)C=Cc1ccccc1)CC 2356589590 KQGYMMGKJDWLFH-KRWDZBQOSA-N 266.428 6.195 0 1 CKAF CC1=C[C@H](O)CC(C)=CC[C@@]2(C)CC=C(C(C)C)[C@@H]2CC1 2356610962 DMZHRQKXNJGNTC-IHPCNDPISA-N 288.475 5.423 0 1 CKAF C[C@@]12CCC[C@@H]1[C@@H]1CC[C@@]3(C)C[C@@H](O)CC[C@]3(C)[C@H]1CC2 2356636840 XQLKZBNXYQOCOG-UZEMSBSCSA-N 290.491 5.170 0 1 CKAF c1cc2c3c(c4c(nc3c1)CC[C@@H](C1CCCCC1)C4)CC2 587215309 LGKVYPTXGLJXII-MRXNPFEDSA-N 291.438 5.019 0 1 CKAF Cc1c(-c2cc(F)ccc2F)[nH]c2c(C)cc(Cl)cc12 587625060 ZJGRBNYFDXDLDM-UHFFFAOYSA-N 291.728 5.383 0 1 CKAF C[C@@H]1[C@@H]2CC[C@H]3C[C@@]2(CC[C@@H]2[C@@H]1CCC2(C)C)C[C@H]3C 2356347842 OPCBUBFCCPXFES-BCQRVWEOSA-N 274.492 5.911 0 1 CKAF C/C1=C\CC/C(C)=C/CC/C(C)=C/CC(C)(C)/C=C/C1 138233832 SPMBDLTUBLYRCT-FGMOVADPSA-N 272.476 6.762 0 1 CKAF C/C1=C/CC[C@](C)(O)/C=C\[C@H](C(C)C)CC/C(C)=C\CC1 238781259 YAPXSYXFLHDPCK-IDADFJBVSA-N 290.491 5.813 0 1 CKAF CCCC/C=C\c1nc2cc(Cl)cc(Cl)c2[nH]1 587965728 PHORHLZCPKAPFH-WAYWQWQTSA-N 269.175 5.073 0 1 CKAF C[C@@H]1CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@]32C)C1 2356457036 AUURGXHGUYRONO-BQUOXIOCSA-N 262.481 6.055 0 1 CKAF C[C@@H]1CC[C@H]2C[C@@H]3[C@]4(C)CC[C@H]4[C@@](C)(O)CC[C@@]13C2(C)C 2356566327 ZJOCDGPZPWKJOO-UUTQPTAWSA-N 290.491 5.026 0 1 CKAF COC(CC/C=C(\C)CCC1=C(C)CCCC1(C)C)OC 166227939 OSEDSPGTOFVPAD-OQLLNIDSSA-N 294.479 5.639 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2ccc3ncccc3c2[nH]1 587967165 IGDAJJAAAZCPKJ-WYMLVPIESA-N 291.398 5.261 0 1 CKAF CC(=CCCC(C)=CCC=C(C)[C@@H]1CC=C(C)CC1)CO 2356496670 NSLHDVFOQKQVIC-HXUWFJFHSA-N 288.475 5.734 0 1 CKAF CCCCCC=C[C@@H](C)CCCCCCCCCC(=O)O 2356586460 ATAFFFIQYLMZPZ-GOSISDBHSA-N 296.495 6.355 0 1 CKAF CC1=CC/C=C(\C)CC/C=C(\C)CC[C@H](C(C)C)C=C1 49952222 DMHADBQKVWXPPM-JXXMNCPBSA-N 272.476 6.618 0 1 CKAF OCCCCCCCC[C@@H]1CC[C@H]2[C@@H]3[C@H]4CC[C@H]4[C@H]3[C@@H]2C1 231931968 ZUEUBOPHBYHSPF-IRIQXGSBSA-N 290.491 5.028 0 1 CKAF Cc1cccc2nc(/C=C/c3cccc4ccccc34)[nH]c12 587966833 DSMPJJNSDNTDDK-OUKQBFOZSA-N 284.362 5.195 0 1 CKAF CC(C)=CCC[C@@H](C)[C@@H]1CC[C@@]2(C)C=CC=C(C)[C@H]2[C@@H]1O 5497597 YUHUOUBGCGOZNO-DABHTEOTSA-N 288.475 5.278 0 1 CKAF Clc1ccc(/C=C/c2ccc3ccccc3n2)s1 14175480 CXKXSTADLNSKSU-BQYQJAHWSA-N 271.772 5.120 0 1 CKAF CC1(C)CCCN(CCC[C@H]2CCCCc3ccccc32)C1 73275554 KQMSCDYNHPOPHW-LJQANCHMSA-N 299.502 5.399 0 1 CKAF C=C/C(C)=C\[C@@H](C/C=C\c1ccc(OC)cc1)[C@@H]1OC1(C)C 85954092 JVHUDTINIJAQHA-IWZQINLTSA-N 298.426 5.024 0 1 CKAF endogenous,in-man Cc1cccc(-c2ccc3c(c2)C(C)(C)C[C@@H]3N=O)c1 169722304 KERUOBJEACFSBE-KRWDZBQOSA-N 265.356 5.151 0 1 CKAF CC1=CC/C=C(/C)CC/C=C(/C)CC[C@@H](C(C)C)C=C1 255206750 DMHADBQKVWXPPM-MADWPWKASA-N 272.476 6.618 0 1 CKAF O=C(c1coc2ccc(Cl)cc12)[C@@H]1C[C@H]1c1ccccc1 587275543 BKZJTEHJLDKKGY-DZGCQCFKSA-N 296.753 5.073 0 1 CKAF COC(=O)CCCCCCCCCC=CCCC(C)C 2356306435 MDNZAJLOTUSAIW-UHFFFAOYSA-N 282.468 5.663 0 1 CKAF C=CC(C)=CC=CC(C)=CC=C1C(C)=C[C@H](O)CC1(C)C 2356531106 PMHZLBGLURRYNK-SFHVURJKSA-N 284.443 5.285 0 1 CKAF C[C@@H]1CC[C@H]2C[C@]3(C)CC[C@@H]4[C@@H]3[C@@]1(CC[C@@]4(C)O)C2(C)C 2356672637 RLFWGQVIKYIGGM-XKBPDVHJSA-N 290.491 5.026 0 1 CKAF Cc1cc2c(cc1Cl)[C@@H](C)CCCC(C)(C)O2 15153318 KJXMUNSAZJZNLR-JTQLQIEISA-N 252.785 5.093 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C(F)(F)F)c(SC)c2c1 587642400 RVQAZLLVRUNNPE-MRVPVSSYSA-N 287.350 5.422 0 1 CKAF CC/C(=C\c1nc2c(C)ccc(C)c2[nH]1)c1ccc(C)cc1 587966651 KELONRONKANHMP-FOWTUZBSSA-N 290.410 5.439 0 1 CKAF C=CC(C)=C[C@H](C=C(C)C)CC=Cc1ccc(OC)cc1 2356558590 FNNVIJKTAGXPFS-IBGZPJMESA-N 282.427 5.813 0 1 CKAF CC1(C)[C@H]2CC[C@]1(C)CN(CCC1CCCCCC1)C2 26399024 IYDDHONMWACCBD-PKOBYXMFSA-N 277.496 5.105 0 1 CKAF CC(C)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12 64490730 RJCSVKWAOJXHLM-UHFFFAOYSA-N 269.775 5.612 0 1 CKAF CC12C[C@H]3CC(N4CCCCC4)(C[C@H](C1)c1ccccc13)C2 102923536 LOOBBIDROCWPQO-AMZMEHNNSA-N 295.470 5.076 0 1 CKAF CC(C)[C@@H]1CC[C@@H]2[C@@H]3C=C[C@](C)(O)CC[C@@]3(C)CC[C@@]12C 2356398914 HXOMGFRYPSEBJF-MJUPKGCFSA-N 290.491 5.192 0 1 CKAF C1CCC2(CC1)CCCN2CC12CC3CC(CC(C3)C1)C2 26989047 VVTWJBZAEFQNGH-UHFFFAOYSA-N 287.491 5.002 0 1 CKAF Clc1cccc(-c2csc(CCc3ccccc3)n2)c1 587920746 NXNPQWCFKGLJSZ-UHFFFAOYSA-N 299.826 5.249 0 1 CKAF CN(C/C=C/C1CCCCC1)Cc1cccc2ccoc12 653884753 IWPKQWZULQRAIS-RMKNXTFCSA-N 283.415 5.001 0 1 CKAF Clc1ccc([C@H]2CCc3cc(Cl)ccc3O2)cc1 6093286 WDNAQQJUMPVRGM-CQSZACIVSA-N 279.166 5.060 0 1 CKAF CC/C=C\CCCCCCCCCCCCC(=O)O 95556522 WKBMRZYEXBIXCA-ARJAWSKDSA-N 268.441 5.718 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3ccccn3)c(C(C)C)c2c1 587644346 VTQACVSYFFBLJN-CQSZACIVSA-N 292.426 5.867 0 1 CKAF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC1=CCOC1 2356332729 JJMJYXWBOKUIKH-MTFMMBMASA-N 288.475 5.522 0 1 CKAF CCCCCC[C@@H](C)CCCCCCCCCCC(=O)O 5782755 MEBDGIUGSQZVMA-GOSISDBHSA-N 298.511 6.579 0 1 CKAF in-vitro CC1=CC[C@@](Oc2cc(C(C)C)ccc2C)(C(C)C)CC1 14588935 FJIANVHLTBASMV-FQEVSTJZSA-N 286.459 6.022 0 1 CKAF endogenous,in-man C/C1=C/CC/C(C)=C/C[C@H](/C(C)=C\C=C/C(C)(C)O)CC1 207526936 WHRVEMNVMSIMLA-CZSVWUJGSA-N 288.475 5.733 0 1 CKAF C[C@@H]1CCC[C@]2(C)CC[C@H]3CC1=CC[C@@]2(C)CC3(C)C 2356498939 NDXOGXRHKQWLLG-VUBSUSDNSA-N 274.492 6.366 0 1 CKAF CCCN1CCC[C@@H](c2cccc(-c3ccsc3)c2)C1 13738271 WKZQYOGJYMCSPM-QGZVFWFLSA-N 285.456 5.005 0 1 CKAF C/C1=C\C=C(\C(C)C)CC/C(C)=C/[C@H](O)C/C(C)=C/CC1 138772818 KVHBSIOULHEOHZ-GQZVDCAFSA-N 288.475 5.733 0 1 CKAF C/C1=C/CC/C(C)=C/[C@@H]2[C@@H](C(C)C)CC[C@@](C)(O)[C@@H]2CC1 238786067 VXMXVCBDKLZKAE-LVKQFVBASA-N 290.491 5.502 0 1 CKAF C[C@@H]1CC[C@]2(C)C=CCC[C@@H]2[C@]1(C)/C=C\c1ccoc1 253693064 IFZUZCSOFBZZPX-IZTMHOBESA-N 270.416 5.702 0 1 CKAF Cc1ccc2nc([C@H](C)SCc3ccccc3)[nH]c2c1C 586962041 AUPDUGZBUALWDT-AWEZNQCLSA-N 296.439 5.174 0 1 CKAF CCCC[C@@H](CC)c1cnc2cccc3c2c1CC3 587212460 ANGGOHWVSNQKMK-CYBMUJFWSA-N 253.389 5.017 0 1 CKAF Fc1ccc([C@@H](C[C@H]2CCCCN2)C2CCCCC2)cc1 1857744109 KCXCASYFHZMQKU-MOPGFXCFSA-N 289.438 5.022 0 1 CKAF CC1=C2C[C@]3(C)CCC(C)(C)[C@@H]3[C@@H]3CC[C@H](C)[C@]23CC1 2356324107 GQNONAWUSDSPNL-UHBFJLORSA-N 272.476 5.975 0 1 CKAF CC(=CCCC(C)C)C1=C[C@@H]2C(C)=CC[C@H]2[C@@](C)(O)CC1 2356455684 FBLZYKZQPGEGIC-AQNXPRMDSA-N 288.475 5.423 0 1 CKAF CC(C)=CCC[C@H](C)[C@@H]1CC[C@H](C)c2cc(O)c(C)cc21 1659215 HWRNTAPYVJUXEL-ZOBUZTSGSA-N 286.459 6.064 0 1 CKAF biogenic CC(C)(/C=C\CCCC(=O)O)/C=C\c1ccc(Cl)cc1 33955764 MDCBZIPHGRGTOZ-DQZMCUEZSA-N 292.806 5.191 0 1 CKAF C[C@@H]1Cc2nc3cccc4c3c(c2[C@H](c2ccccc2)C1)CC4 587216112 ZNQQKMMDOXFRQO-KSSFIOAISA-N 299.417 5.048 0 1 CKAF CC1=CC=C(C(C)C)C[C@@H](O)C(C)=CCCC(C)=CCC1 2356703843 WWOAMOYJEBXIJS-HXUWFJFHSA-N 288.475 5.733 0 1 CKAF CC1=C(CCCCO)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1 15121444 FNSKSLNGIWWXGL-FUHWJXTLSA-N 264.453 5.092 0 1 CKAF CC(C)C1=CC2=CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]3(C)[C@H]2CC1 238749961 HBBTYTJZIKTLAK-DMUMMCEESA-N 288.475 5.112 0 1 CKAF CCC(C)(C)c1ccc(-c2nc3cc(C)ccc3[nH]2)cc1 586880815 HJAXAWLNRHECLY-UHFFFAOYSA-N 278.399 5.226 0 1 CKAF CC1=CCC[C@H](C)C=C[C@]2(C)CC[C@@H](C(C)(C)O)[C@H]2CC1 2356524870 DPKKEAURYKNYJG-JRBPQWBISA-N 290.491 5.502 0 1 CKAF C[C@@H]1CCC2=C3C[C@]4(C)CCC(C)(C)[C@@H]4[C@H]3CC[C@@]21C 2356854274 RNFNEBCHHXUETQ-NRAVYYBTSA-N 272.476 5.975 0 1 CKAF CC1=CC=C[C@@]2(C)CC[C@H]3[C@@](C)(CC[C@]3(O)C(C)C)C[C@H]12 15147244 LAYBYPHYBRPSJE-DEPCRRQNSA-N 288.475 5.112 0 1 CKAF CCCC/C=C\CCCCCCCCCCCC(N)=O 26579122 OWOIMEMRPJDTDU-WAYWQWQTSA-N 281.484 5.509 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C(C)C)c(-c3cccnc3)c2c1 587643208 BUHXDTUWEHJMTK-CQSZACIVSA-N 292.426 5.867 0 1 CKAF CCN(CC)C(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)C 29312432 ZZPGWXASBMBRBO-GPZNFOIDSA-N 293.495 5.210 0 1 CKAF CO[C@@H](CC/C=C/c1ccccc1)CCc1ccccc1 40862394 TXLSSUPKNBSTJT-MXECYCPESA-N 280.411 5.128 0 1 CKAF C[C@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@]2(C)CCCC=C12 261169367 SPQYFKZBWJXPTC-YCRXKFHNSA-N 286.459 5.154 0 1 CKAF Clc1cc(Cl)c2[nH]c(-c3ccoc3C3CC3)nc2c1 586901319 JZALVJNXJUHPAM-UHFFFAOYSA-N 293.153 5.007 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C)c(Cc3ccccc3F)c2c1 587643606 VWJPLUZHXAUWMP-ZDUSSCGKSA-N 295.401 5.720 0 1 CKAF CCCc1nc2c3ccccc3ccn2c1CC(C)(C)C 72136903 USEOVTFYTZEPOQ-UHFFFAOYSA-N 280.415 5.029 0 3 CKAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)c3cocc3CC[C@H]21 3594772 YMOPWLIPDPZTLZ-ZULIPRJHSA-N 286.459 5.726 0 1 CKAF CC1=C(/C=C\C(C)=C\C=C/C(C)=C/CO)C(C)(C)CCC1 7998100 FPIPGXGPPPQFEQ-JWVLIPPHSA-N 286.459 5.510 0 1 CKAF C/C1=C/C=C(\C(C)C)CC/C(C)=C/[C@@H](O)C/C(C)=C/CC1 29042110 KVHBSIOULHEOHZ-WGLUGMKKSA-N 288.475 5.733 0 1 CKAF CC(C)c1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587213132 GMKYAFKQFDAMKR-UHFFFAOYSA-N 273.379 5.124 0 1 CKAF Cc1[nH]c2cc(F)ccc2c1CSc1ccc(F)cc1 587634738 PIUVMSBZTXDMBZ-UHFFFAOYSA-N 289.350 5.047 0 1 CKAF c1ccc([C@@H]2C[C@H]2Cc2nc3cc4ccccc4cc3[nH]2)cc1 587959469 FCQKCBLSTNKAHY-ROUUACIJSA-N 298.389 5.062 0 1 CKAF c1ccc(CCCCC[C@H]2COc3ccccc3C2)cc1 1772614623 ANKGMFQZEOHTIH-GOSISDBHSA-N 280.411 5.041 0 1 CKAF CC(=O)c1cc(C2CCCCC2)ccc1C1CCCCC1 1857630656 KSGIZBKAPRCYKV-UHFFFAOYSA-N 284.443 5.985 0 1 CKAF CCCCCC=CCC=CCC=CCC=CC(=O)O 2356472679 FNRXVXCSSFNMSP-UHFFFAOYSA-N 262.393 5.046 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C)CCC[C@@](C)(O)[C@@H]2C1 2356652925 UYRRKQWBZAFENB-YSTOQKLRSA-N 290.491 5.647 0 1 CKAF CC(C)=C1[C@H]2CC/C(C)=C\CC/C(C)=C/C[C@]2(C)C[C@H]1O 5412667 SUZJDBFYIMMCPP-HETMQPHXSA-N 288.475 5.567 0 1 CKAF C/C=C/C=C/C=C/C=C/c1ccccc1/C=C/C=C/C(=O)O 14696294 WDDIDKVGAUZJRA-TUQYPTARSA-N 292.378 5.042 0 1 CKAF CC(C)(O)/C1=C\C=C\CCCCCCCCCC1 17257184 ZGSAVJYRIRRUMZ-QFWNJNRPSA-N 250.426 5.155 0 1 CKAF CCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 38303649 VLRKPFYDODUEOZ-UHFFFAOYSA-N 274.367 5.191 0 1 CKAF O=C1c2ccccc2-c2cc(C3CCCC3)nc3cccc1c23 587208442 WLFXWLALNNGDGL-UHFFFAOYSA-N 299.373 5.104 0 1 CKAF c1ccc(Oc2cccc3oc4ccccc4c23)cc1 1772654000 OBEOVZHCOWVTBP-UHFFFAOYSA-N 260.292 5.378 0 1 CKAF CC(C)=CCC[C@H](C)[C@@H]1C=C[C@](C)(O)CCC=C(C)CC1 2356514905 QJEFVGHQTVXCQD-SLFFLAALSA-N 290.491 5.813 0 1 CKAF CC1=C2C[C@H]3CC[C@H](C4CCCCC4)[C@@]2(CC1)C3(C)C 2356549600 HQJZOEAAHKAPMG-MBOZVWFJSA-N 272.476 6.120 0 1 CKAF CC1=CCC[C@]2(C)CC[C@@H]3[C@H]([C@H](C(C)C)CC[C@@]3(C)O)[C@@H]12 2356793970 KVAWTSDRVQAUTI-XYWBXWKWSA-N 290.491 5.192 0 1 CKAF C/C1=C\C[C@@H](/C(C)=C/C=C/C(C)(C)O)CC/C(C)=C/CC1 73199790 WHRVEMNVMSIMLA-LBDSQGMQSA-N 288.475 5.733 0 1 CKAF CC1CCC[C@H](C)CCC(C(C)C)CC[C@H](C)CCC1 87520311 LHORCXXUZJAMPU-REPIYIIUSA-N 280.540 7.082 0 1 CKAF in-vitro CCc1ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc2c1 586881333 TWMBJVUHORZPFM-UHFFFAOYSA-N 276.383 5.060 0 1 CKAF CCN(CC)C(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)C 29312440 ZZPGWXASBMBRBO-IGXHLXHKSA-N 293.495 5.210 0 1 CKAF CC/C=C\C=C\C=C/C=C/CCCCOC(=O)CC(C)C 238759245 WJYSTTNGGAMFLF-JNLIAWSNSA-N 290.447 5.381 0 1 CKAF Fc1cccc2[nH]c(-c3ccccc3)c(-c3ccncc3)c12 587636843 LLLZYGXHIXTMNY-UHFFFAOYSA-N 288.325 5.036 0 1 CKAF CCCC(CCC)C(=O)O[C@@H](C)c1ccc2ccccc2c1 49066715 QDCXSDGPLIDMPU-HNNXBMFYSA-N 298.426 5.660 0 1 CKAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](CO)CCC[C@@]21C 299865463 TXVAHOOHOJAHRU-MTHXSQLBSA-N 280.496 5.274 0 1 CKAF Cc1c(-c2cccc(F)c2)[nH]c2cc(Cl)c(F)cc12 587630997 UCBXBQOBCZJZHS-UHFFFAOYSA-N 277.701 5.075 0 1 CKAF COC(=O)CCCCCCCC=CCCCCC(C)C 2356594206 LWKSOQRRPHLGSF-UHFFFAOYSA-N 282.468 5.663 0 1 CKAF CCCC[C@@H]1Nc2ccccc2-c2ccnc(Cl)c21 1661974 TULOOINHMOTZBC-AWEZNQCLSA-N 272.779 5.059 0 1 CKAF CC1(C)CCC(=O)[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3 238759015 XRBOUHAJTOXIFZ-DGWIIEBVSA-N 286.459 5.154 0 1 CKAF CSc1ccc2nc(/C=C(/C)C3CCCCC3)[nH]c2c1 587969491 YABCNMGMIQAPSB-BENRWUELSA-N 286.444 5.268 0 1 CKAF CC(=O)CCCCCCOc1ccc(-c2ccccc2)cc1 13860583 PIVWVHSJTPISEI-UHFFFAOYSA-N 296.410 5.272 0 1 CKAF CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)(C)C 29244474 OSPYLWZKCDWWOM-KSTBUPHCSA-N 280.452 5.295 0 1 CKAF CCCCC/C=C/CCCCCCCCC(=O)O 33822115 HZJHNXIAYMADBX-VOTSOKGWSA-N 254.414 5.328 0 1 CKAF CC1=C/C/C=C(\C)CC/C=C(\C)CC[C@](O)(C(C)C)/C=C\1 101821388 POAOITUJCBBZJW-VWWJBHNLSA-N 288.475 5.733 0 1 CKAF CCCCN(CC)CCCCCc1ccc(Cl)cc1 103242424 GAWCNJQDYZNJFT-UHFFFAOYSA-N 281.871 5.175 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2ccc(Cl)c(C)c2[nH]1 587968792 UDORBHVJLUTHJC-BENRWUELSA-N 288.822 5.674 0 1 CKAF CC1=CC[C@]2(C)CC[C@@H](C(C)(C)O)[C@H]2CCC(C)=CCC1 2356388031 OEBBSSBZPLXOHC-QWFCFKBJSA-N 290.491 5.647 0 1 CKAF CCC=CCC=CCC=CCCCCCCC(=O)O 2356732902 FAFSAZIEJFMBBY-UHFFFAOYSA-N 264.409 5.270 0 1 CKAF Oc1ccc([C@@H](c2ccccc2)c2ccccc2Cl)cc1 39223872 QWIPNXUZCLOEBR-LJQANCHMSA-N 294.781 5.226 0 1 CKAF C=C/C(C)=C/C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@@]21C 136743384 AAWKCAAKYFTATH-DIUMXTPXSA-N 272.476 6.308 0 1 CKAF CCCC/C=C/CCC/C=C/CCCCC(=O)O 167079113 CXSQMLRFGUGHJV-RINXSNKBSA-N 252.398 5.104 0 1 CKAF Nc1sc2ccc(Cl)cc2c1Nc1ccc(F)cc1 223041988 ZAERAUPGIBHWPQ-UHFFFAOYSA-N 292.766 5.020 0 1 CKAF CCc1ccc2nc(/C=C(/C)CCC=C(C)C)[nH]c2c1 587968530 ROSXWSZRQPMVKR-KAMYIIQDSA-N 268.404 5.275 0 1 CKAF CC1=CC=C([C@H](C)CC(=O)CC(C)C)CCC(C)=CCC1 2356499665 ITZZIFSYZUHBMO-GOSISDBHSA-N 288.475 6.021 0 1 CKAF CC[C@]1(CO)CC[C@@H]2C(=CC[C@H]3C(C)(C)CCC[C@]23C)C1 2356661366 ZBMXHLMCOUMFHH-BWPNAZKDSA-N 290.491 5.338 0 1 CKAF CC1=CC[C@@]2(C)CCC(C(C)C)=C2CCC(C)=CCC1 2356685943 MCSCRBZMKVBNJL-FQEVSTJZSA-N 272.476 6.596 0 1 CKAF CCCC(=CCl)CC[C@H](C)C=C(C)[C@H]1OC(=O)C[C@H]1C 2356506074 AIPQHTGCAGXNLG-DXCKQFNASA-N 298.854 5.223 0 1 CKAF C/C1=C\C=C(\C(C)C)C[C@H](O)/C(C)=C/CC/C(C)=C/CC1 140187202 WWOAMOYJEBXIJS-NKZBHWJZSA-N 288.475 5.733 0 1 CKAF CC(=CCO)CC[C@@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@@]12C 2356756246 KPOGKOXAZMFZNM-HBFSDRIKSA-N 290.491 5.504 0 1 CKAF CC(C)c1cccc(NC(=N)Nc2cccc(C(C)C)c2)c1 13733756 CJTFFAPMDBAOOA-UHFFFAOYSA-N 295.430 5.392 0 1 CKAF CCCCC[C@H](c1ccc(Cl)cc1)[C@H]1CCCCN1 35090410 PAZWPXLTYQROKI-IAGOWNOFSA-N 279.855 5.146 0 1 CKAF in-vivo CC[C@@H](O)CCCCC/C=C\CCCCCCCC(=O)O 64540344 UTLBSLGWELAEAY-MAVJXHJTSA-N 298.467 5.079 0 1 CKAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3cc4ccccc4cc3[nH]2)C1 587969601 QDNVUBRLVRLQNT-HZPDHXFCSA-N 292.426 5.646 0 1 CKAF CC(C=C[C@@H](O)c1cccc(C)c1C)=CC=CC(C)C 2356512306 XSPCADAEZUXHRH-LJQANCHMSA-N 270.416 5.052 0 1 CKAF CC(C)CCCCCCCCC=CCCC(=O)O 2356663990 CJTYPEFCSFAJMF-UHFFFAOYSA-N 254.414 5.184 0 1 CKAF C=CC(C)=CC[C@@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C 2356680404 HVPMHEDWSXRPRS-WSTZPKSXSA-N 288.475 5.280 0 1 CKAF CC/C=C/C/C=C\C/C=C\CC/C=C\CCCC(=O)O 198737997 DNOBNGNBPVOMLW-OFCSAHRDSA-N 276.420 5.437 0 1 CKAF CC1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)C[C@H](C(C)(C)O)CC3 685935790 OJUDVMSXRJECBQ-OXFYSEKESA-N 290.491 5.480 0 1 CKAF biogenic,in-vitro CC1=C[C@H](c2occc2C)C[C@@](C)(C=Cc2occc2C)C1 2356472524 ZZKYIXZFKUGPRI-PXNSSMCTSA-N 296.410 6.033 0 1 CKAF CCCCCC[C@H](C)CCC[C@@H](C)CCCCCC 85643832 GGYJTGMZQZYIOE-OALUTQOASA-N 268.529 7.370 0 1 CKAF C/C1=C/CC2=CC[C@@H](C(C)C)[C@]2(C)C[C@@H](O)/C(C)=C\CC1 169291683 CPCDVXPRDTVABD-JOMXWTGHSA-N 288.475 5.423 0 1 CKAF CC(=CCO)CC[C@@H]1[C@H](C)CC[C@H]2C(C)(C)CCC[C@@]21C 2356302393 ULYORUOZDMSXIJ-FTEYMNFISA-N 292.507 5.584 0 1 CKAF COc1cccc(/C=C\c2cc(Cl)cc(Cl)c2)c1 13607324 DKEUZBJTDBIIIQ-WAYWQWQTSA-N 279.166 5.172 0 1 CKAF O=C(O)CCCCCCC/C=C\CCC1CCCCC1 85506105 NCVYUGKAUDPBAW-XQRVVYSFSA-N 280.452 5.718 0 1 CKAF biogenic,in-vitro C[C@@]12CCc3occc3[C@@H]1CC[C@]13CC[C@@H](CC[C@@H]12)C3 101179805 CYBIKYVNTBWGPE-UZJLFSMRSA-N 270.416 5.306 0 1 CKAF CC/C=C/C/C=C\C/C=C\CCCCCCC(=O)OC 219987891 LRGHKKFXSQEYHY-IISVKSLHSA-N 278.436 5.359 0 1 CKAF CCCCC/C=C\CCO[C@H]1CC[C@@H](CCCCC)O1 238762370 JVLXLSOXUZLODI-ZWHYWQQASA-N 282.468 5.615 0 1 CKAF CC(C)[C@]12CC[C@@]3(C)CCC[C@@H](C)[C@@H]3C[C@@H]1CC[C@H]2C 2356442293 WYTJVVHDBGJMRL-JWLCQNFESA-N 276.508 6.301 0 1 CKAF CCCCCC=CC=CC=CC=CCCCCC(=O)O 2356601306 RFUWLZKZDWRDDA-UHFFFAOYSA-N 276.420 5.437 0 1 CKAF CC(C)=CCC=C(C)[C@]1(C)CC[C@]2(C)[C@@H]3CC[C@H](C)[C@@H]3[C@@H]12 2356667070 SHNCISVMNQCDHY-UIALTGQGSA-N 286.503 6.388 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1[C@@H](C)CC[C@H]12 2356461075 UXFQKJRWUYCKIP-AXGBLAMUSA-N 272.476 5.997 0 1 CKAF Cc1ccn2c(CC(C)(C)C)c(-c3ccc(F)cc3)nc2c1 61923571 QHWFVWMXTLJFLQ-UHFFFAOYSA-N 296.389 5.037 0 3 CKAF C[C@@H]1C[C@@]23CC[C@H]1C[C@@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3 2356347967 UCOPQLQDVYQSTF-XTMWUNHTSA-N 274.492 6.055 0 1 CKAF CC/C(=C\c1nc2ccc(F)c(F)c2[nH]1)c1ccc(C)cc1 587969032 XWIUGHYBDDDOAH-ZRDIBKRKSA-N 298.336 5.100 0 1 CKAF CC(C)[C@]12CC[C@@]3(C)CCC[C@@H](C)[C@H]3C[C@H]1CC[C@H]2C 2356442294 WYTJVVHDBGJMRL-PJBUMPDVSA-N 276.508 6.301 0 1 CKAF CC(C)=CCC=C1C[C@@H](C)[C@H]2CO[C@@H](c3ccccc3)[C@H]1C2 2356490637 QAEBXDDJNWIKAK-DBOLQNLKSA-N 296.454 5.703 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2c(C)cnc(Cl)c2[nH]1 587968878 VLKKIMQNZNVOOM-DHZHZOJOSA-N 289.810 5.069 0 1 CKAF COc1ccc(CCCCCCCc2ccc(O)cc2)cc1 1857758446 WNUUAIKCBQQHLH-UHFFFAOYSA-N 298.426 5.137 0 1 CKAF CC(C)=CCC[C@H](C)[C@@H]1CC[C@@]2(C)[C@H]3CC=C(C)[C@H]2[C@@H]13 2356570178 ZPYIBBZFPVTBNG-ZXIXUEFNSA-N 272.476 5.997 0 1 CKAF CC/C=C\C=C\CCCCCCCCCCOC(C)=O 15273983 JDEZPVDDXSKIMP-SCFJQAPRSA-N 280.452 5.583 0 1 CKAF C[C@@H]1CC=C[C@]2(CCC[C@@H]3CCC4(CCCC4)C[C@H]32)C1 2356411790 ZCVDPHAWNHYDHU-MLYOOKFZSA-N 272.476 6.120 0 1 CKAF COc1ccc(/C=C/CC/C=C/c2ccc(OC)cc2)cc1 13378263 FWOYMKXDIXNXIC-KQQUZDAGSA-N 294.394 5.211 0 1 CKAF endogenous,in-man c1ccc(CCCCCSc2nc3ccccc3o2)cc1 28349232 BTPBEDPWXBHGDT-UHFFFAOYSA-N 297.423 5.333 0 1 CKAF CC[C@H](C)CCCCCCCCCCC[C@@H](C)C(=O)O 33820187 RAHRDOCUVSWWOA-DLBZAZTESA-N 284.484 6.044 0 1 CKAF CCCCC/C=C/CCCCCCCOC(C)=O 33838553 VZGHIFSDFDWSOD-BQYQJAHWSA-N 254.414 5.027 0 1 CKAF CC(C)=CCC/C(C)=C/CC[C@@H](C)N1CCCCC1 40801700 WOVQHYQAJNBCIA-XCMFGDQWSA-N 263.469 5.334 0 1 CKAF Oc1cccc(-c2ccc(-c3ccc(S)cc3)s2)c1 45321313 DGSQMNORWUWDKL-UHFFFAOYSA-N 284.405 5.076 0 1 CKAF CC(C)c1ccc2c3c(ccc2c1)C(C)(C)CCC3 86047404 XZDCNNOTTUOTGE-UHFFFAOYSA-N 252.401 5.577 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](C)(O)C3 95636039 FZSRMADKTOBCNT-RBLKCTMESA-N 290.491 5.170 0 1 CKAF in-vitro CC1=CC[C@@]2(O)C/C=C(\C)CC/C=C(/C)CC[C@H]1C2(C)C 95919353 JHQQXWKEOHDOAU-IZTQPBOXSA-N 288.475 5.567 0 1 CKAF biogenic,in-vitro CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@]13C[C@H](CC[C@@H]21)[C@](C)(O)C3 238776699 FZSRMADKTOBCNT-LWFMFQAFSA-N 290.491 5.170 0 1 CKAF Fc1cccc2[nH]c(-c3ccc(Cl)cc3)c(C3CC3)c12 587633199 UPHWIMBLJBXJAS-UHFFFAOYSA-N 285.749 5.505 0 1 CKAF CC(C)[C@]12CC[C@@]3(C)CCC[C@@H](C)[C@@H]3C[C@H]1CC[C@H]2C 2356442291 WYTJVVHDBGJMRL-CPPNMTBBSA-N 276.508 6.301 0 1 CKAF C[C@@H](O)CCCCCCC=CCCCCCCCC(=O)O 2356466843 UMIZOHMCQYCZRX-QGZVFWFLSA-N 298.467 5.079 0 1 CKAF CC1=CCC2=CC[C@H](C)[C@@](C)(CCC(C)=CCC1)[C@@H]2C 2356598794 BDKFAJAKPXTVOO-NLWGTHIKSA-N 272.476 6.452 0 1 CKAF CCC[C@H](C)[C@@H]1CC[C@@H]2c3ccc4c(c3CC[C@@H]21)CCCC4 2356617993 ZXKZEOUPJRWFGU-KLQZVLMRSA-N 296.498 6.058 0 1 CKAF O=Cc1c(-c2ccccc2Cl)sc2ccccc12 28816740 ZAHJNVOWZDZMQA-UHFFFAOYSA-N 272.756 5.034 0 1 CKAF CC1=CC[C@@]23C[C@@H]1C[C@@H]2CC[C@H]1C(C)(C)CCC[C@@]13C 85733894 OQLQRDAXEXXZKZ-VDWQKOAOSA-N 272.476 5.975 0 1 CKAF biogenic,in-vitro CCCC/C=C/[C@H](O)CCCCCCCCCCC(=O)O 169622060 SOMSSWWRWUAFKK-WKOYGUFESA-N 298.467 5.079 0 1 CKAF C/C1=C/[C@@H](O)[C@H](C(C)C)CC/C(C)=C/CC/C(C)=C\CC1 195377884 HVZNIISBCURSMR-UMGHLLCCSA-N 290.491 5.813 0 1 CKAF CCC[C@H](C)CCCCCCCCCCC(=O)O 200945152 CUIYLSQWWZQCFB-HNNXBMFYSA-N 256.430 5.408 0 1 CKAF in-vitro C/C1=C\[C@@H]2[C@H](CC/C(C)=C/[C@H](O)C/C(C)=C/CC1)C2(C)C 238788426 UWTBBCCCOXADAN-UYSJDJHVSA-N 288.475 5.423 0 1 CKAF Cc1ccc2ccccc2c1-c1nc2c(C)ccc(C)c2[nH]1 586883559 KRTWOCDPONFJKV-UHFFFAOYSA-N 286.378 5.308 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C)c(-c3ccccc3F)c2c1 587643069 REOZOQRHHVIRMS-GFCCVEGCSA-N 281.374 5.796 0 1 CKAF Cc1ccc2oc(-c3ccccc3Br)cc2c1 1857648437 RYZJXYQSDKRAGV-UHFFFAOYSA-N 287.156 5.171 0 1 CKAF CC(C)=CCC[C@H](C)[C@H]1C=C[C@@](C)(O)CCC=C(C)CC1 2356514908 QJEFVGHQTVXCQD-ZCNNSNEGSA-N 290.491 5.813 0 1 CKAF Clc1ccc(CCn2ccc3ccccc32)c(Cl)c1 1637069 SGHOKGCGCKPHKH-UHFFFAOYSA-N 290.193 5.191 0 1 CKAF CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C 33952711 XFACLYNWBJYMCK-IUBLYSDUSA-N 278.436 5.359 0 1 CKAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3ccc4ncccc4c3[nH]2)C1 587969409 OZILSJWFDRSOPE-CHWSQXEVSA-N 293.414 5.041 0 1 CKAF CC1=CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@@]3(C)[C@@H](O)C2 2356602620 GVJGJZOHUQUEBW-CMBXTBLTSA-N 288.475 5.256 0 1 CKAF COc1cc2c([nH]c3ccccc32)c(-c2ccccc2)c1C 14589700 WMOYBLZINTVESP-UHFFFAOYSA-N 287.362 5.305 0 1 CKAF CC(C)=CCC/C(C)=C\CC/C(C)=C\Cc1ccc[nH]1 66113757 VUXRFHFDHMATNZ-MMDZXYDWSA-N 271.448 5.976 0 1 CKAF CCCc1cc(-c2ccc(-c3ccc(C)cc3)cc2)ccn1 72180454 YFSRLIVDAWXGDM-UHFFFAOYSA-N 287.406 5.677 0 1 CKAF CC[C@H](C)CCCC[C@H](C)CCC[C@@H](C)CCCC(C)C 111344134 ZZEQNXPBKOFTBG-ACRUOGEOSA-N 296.583 7.862 0 1 CKAF in-vitro C/C1=C\C[C@H](/C(C)=C/C=C/C(C)(C)O)CC/C(C)=C/CC1 238768966 WHRVEMNVMSIMLA-IGDUPNIVSA-N 288.475 5.733 0 1 CKAF CCCCC[C@@H]1CCC[C@H]([C@H](C)c2ccc(C=O)cc2)C1 2356773112 RJAVBQKZWWOAOJ-HLIPFELVSA-N 286.459 5.989 0 1 CKAF C1=CN2CCCCCCC=CCCCCCCC(=C1)C2 2356856995 SFJNYXOAYAMKHM-UHFFFAOYSA-N 273.464 5.603 0 1 CKAF Fc1cc2c(-c3ccccc3)c(C(F)F)[nH]c2cc1Cl 587629629 UQRLYFGVLBWOAF-UHFFFAOYSA-N 295.691 5.565 0 1 CKAF CC(C)=CCC[C@]1(C)CCC(C)=CCC[C@](C)(O)[C@@H]2C[C@@H]21 2356525243 XHBYLTWMHLHXTG-NMLBUPMWSA-N 290.491 5.647 0 1 CKAF CCCCCCNC(=O)Oc1cccc(-c2ccccc2)c1 45498235 QPTMPZNXKZNQMF-UHFFFAOYSA-N 297.398 5.022 0 1 CKAF in-vivo CC1(C)CCC(Cc2nc3ccc4c(c3[nH]2)CCCC4)CC1 587961656 VQSSCPNPILVSAM-UHFFFAOYSA-N 296.458 5.201 0 1 CKAF CC1=CC[C@]2(C)CC[C@]3(C)[C@@H](O)C=C(C(C)C)[C@@H]3[C@H]2CC1 5964447 PVJCGHFLWMLYSO-USYVTKNRSA-N 288.475 5.112 0 1 CKAF CC(=O)C[C@H](C)CCCCCCC=Cc1ccccc1 2356455491 VYSYTNDAVSAEEI-QGZVFWFLSA-N 272.432 5.656 0 1 CKAF CC=CC(C)=C[C@H](C)C(=O)CC[C@@H](C)CC(C)C 2356501171 PZUINMYOGJLKPQ-CVEARBPZSA-N 250.426 5.176 0 1 CKAF CCCC[C@@H](C)CCCCCCCCCCCCC(=O)O 33822066 GPKDRERYNCVANL-GOSISDBHSA-N 298.511 6.579 0 1 CKAF C/C(=C\CO)CC/C=C(\C)Cc1cccc2ccccc12 473090999 QOJZZNOQCITTPA-WXUGCJNMSA-N 280.411 5.047 0 1 CKAF CC/C(C)=C(/N)c1c(C)[nH]c2ccc([C@@H](C)CC)cc12 587643816 XOGDKICZEAZURJ-MSXRGENMSA-N 270.420 5.090 0 1 CKAF Clc1ccc2cccc3c2c1[C@H]1O[C@@H]3c2ccccc21 1620013 GRZMPYDBYKGFMD-MSOLQXFVSA-N 278.738 5.016 0 1 CKAF CCC/C=C/C=C/CCCCCCCCCOC(C)=O 33839810 CMCBHGAXGCXMIP-BSWSSELBSA-N 280.452 5.583 0 1 CKAF FC(F)(F)c1cccc2nc(CC3CCCCCC3)[nH]c12 587960712 MQMDZIIVGVHGCO-UHFFFAOYSA-N 296.336 5.095 0 1 CKAF Cc1ccc(C)c2[nH]c(/C=C/c3cccc4ccccc34)nc12 587969374 RSTDGFCITRADOP-OUKQBFOZSA-N 298.389 5.503 0 1 CKAF CC(C)=CCC[C@@H](C)[C@H]1CCC(C)=CCCc2cocc21 2356568127 GMTKEPFGCNZLDV-IEBWSBKVSA-N 286.459 6.418 0 1 CKAF CC/C=C/C/C=C\C/C=C\C/C=C\CCCCC(=O)O 13551723 JIWBIWFOSCKQMA-SVQCLFHDSA-N 276.420 5.437 0 1 CKAF CC1=CCCC(C)(C)[C@@H]1/C=C/[C@](C)(O)c1cc(C)ccc1C 49049924 XGDNJQKZPTUAIN-MEEOWFORSA-N 298.470 5.450 0 1 CKAF CC(C)(C(=O)c1coc2ccc(Cl)cc12)c1ccccc1 587276114 JTAVQXBSDROMCL-UHFFFAOYSA-N 298.769 5.247 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2cccc(Cl)c2[nH]1 587967080 GVRNLEHZZBKKKI-BENRWUELSA-N 274.795 5.366 0 1 CKAF CCCCC[C@@](C)(O)c1cccc(OCc2ccccc2)c1 25986268 RHRRHSCDURCKBH-HXUWFJFHSA-N 298.426 5.053 0 1 CKAF Clc1cc2nc(Cl)n(C3CCCC3)c2cc1Cl 40394866 RZXQKMYCEYIFLL-UHFFFAOYSA-N 289.593 5.112 0 1 CKAF CCCCC=CCCCCCCCCC=CCCO 2356466044 QBNCGBJHGBGHLS-UHFFFAOYSA-N 266.469 5.792 0 1 CKAF Clc1ccc(CN2C=C[C](Cc3ccccc3)C=C2)cc1 2356824369 YZPUIBBDWIKFRI-UHFFFAOYSA-N 294.805 5.000 0 1 CKAF CC1=CC[C@@]2(O)C/C=C(\C)CC/C=C(\C)CC[C@H]1C2(C)C 14695089 JHQQXWKEOHDOAU-SZGOYFOPSA-N 288.475 5.567 0 1 CKAF COc1ccc(-c2cc3cc(Cl)cc(Cl)c3o2)cc1 34269144 KALDJDZNJHVKOM-UHFFFAOYSA-N 293.149 5.415 0 1 CKAF CC(C)=CCC[C@H](C)[C@H]1CC[C@H](C)[C@]2(O)CCC(C)=C[C@H]12 59110596 JRNAGAYIOYMILR-CENDIDJXSA-N 290.491 5.502 0 1 CKAF C/C1=C\C[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC/C(C)=C/CC1 66123508 RVTWKSHZFSEJRD-RGYXUMAVSA-N 290.491 5.647 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]1CCC[C@@H]2/C=C/c1ccoc1 238757500 STILUCCUBLROHD-HPRQGZMESA-N 272.432 5.926 0 1 CKAF CC(C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)C[C@](C)(O)C[C@H]3C[C@@]321 2356506730 OOBSPOPUAHRBMY-GNKITCRMSA-N 290.491 5.026 0 1 CKAF CC1=C(CC/C(C)=C/C=C/[C@@H](C)C(=O)O)C(C)(C)CCC1 34375483 AUPXVTCQYHEOJB-YOWDKSQXSA-N 290.447 5.516 0 1 CKAF C[C@@H]1CC[C@]2(C)C=CCC[C@@H]2[C@@]1(C)/C=C(/O)c1ccoc1 100797701 JSZMMZPHZGDEKG-MPJUADCPSA-N 286.415 5.587 0 1 CKAF C[C@H]1CC[C@H]2C(C)(C)CCC[C@@]23Oc2ccccc2C[C@]13C 238739491 OZSAHRXVIHCZIQ-GDVKCFTOSA-N 298.470 5.623 0 1 CKAF CC/C=C\CCCC/C=C\C/C=C\C/C=C\CC(=O)O 238775691 SOQSIPMGMKGFRF-YYYDQDOQSA-N 276.420 5.437 0 1 CKAF CC1=C[C@@H](O)CC(C)=CC[C@]2(C)CCC(C(C)C)=C2CC1 255221325 JMABOHOFIQCYCW-YLJYHZDGSA-N 288.475 5.567 0 1 CKAF CCCC[C@H](CC)c1cnc2cccc3c2c1CC3 587212463 ANGGOHWVSNQKMK-ZDUSSCGKSA-N 253.389 5.017 0 1 CKAF Cc1cc(C)c(Nc2ccc(Cl)c(Cl)c2)c(C)c1 653833417 MWYQCYREPKMSBV-UHFFFAOYSA-N 280.198 5.662 0 1 CKAF CCC=C[C@H](CC)C[C@@H](C=C(C=CC(=O)O)CC)CC 2356506571 MLIZDIZAMVPOLA-RDJZCZTQSA-N 278.436 5.372 0 1 CKAF CC1=CCC[C@H](C)[C@@H]2CC[C@]3(C)C=CC(=CC1)[C@@H](C)[C@@H]23 2356545913 RYROJUILSDVJIL-DLRXZHIHSA-N 270.460 5.918 0 1 CKAF Cc1c(-c2ccccc2)c2cccc3c2n1[C@H](C)[C@@H]3C 1514958 HUDXTBHOFHDAKA-QWHCGFSZSA-N 261.368 5.295 0 1 CKAF biogenic CC[C@@](C)(c1ccc(O)cc1)[C@@](C)(CC)c1ccc(O)cc1 27903543 PIFZISPDVMDNDN-PMACEKPBSA-N 298.426 5.133 0 1 CKAF CCCCC[C@H](C)CCC[C@@H](C)C[C@@H](C)CC(C)C 59380442 RLENBLIPUDEJMW-OTWHNJEPSA-N 268.529 7.082 0 1 CKAF in-vitro O=C(c1ccccc1)c1c(-c2ccccc2)oc2ccccc12 96922065 HPKDNOZZGVFHCO-UHFFFAOYSA-N 298.341 5.331 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3ccc(F)cc3F)c(C)c2c1 587642676 PDPCDSFJZWGVFH-NSHDSACASA-N 299.364 5.935 0 1 CKAF CCCCCC=CCCC=CCC[C@H](C)CCC(=O)O 2356374830 HNLWSHWQZXSOLR-KRWDZBQOSA-N 280.452 5.740 0 1 CKAF CC1=CCC[C@H](C)[C@@H]2CC[C@]3(C)C=CC(=CC1)[C@H](C)[C@@H]23 2356545915 RYROJUILSDVJIL-LPBINRMYSA-N 270.460 5.918 0 1 CKAF COc1ccc(Sc2ccc(OC)c3ccccc23)cc1 95556260 RCDVPXFVOHNMJR-UHFFFAOYSA-N 296.391 5.008 0 1 CKAF C[C@@]12CCc3occc3[C@H]1CC[C@]13CC[C@@H](CC[C@H]12)C3 101179814 CYBIKYVNTBWGPE-ZOSNVWECSA-N 270.416 5.306 0 1 CKAF Nc1cc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1 103289777 WCCZBBPYLUNJFK-UHFFFAOYSA-N 279.770 5.256 0 1 CKAF CCCCCC[C@H]1CCc2c1nc1cccc3c1c2CC3 587213271 HYBLGVOMDMHZTF-HNNXBMFYSA-N 279.427 5.334 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3cccnc3)c(C(C)C)c2c1 587644527 ZBYZRMTWRBECSX-AWEZNQCLSA-N 292.426 5.867 0 1 CKAF CC(=CC=C[C@H](C)C(=O)O)CCC1=C(C)CCCC1(C)C 2356433200 AUPXVTCQYHEOJB-INIZCTEOSA-N 290.447 5.516 0 1 CKAF CC1=CC(C)(C)Nc2ccc(-c3ccc(Cl)s3)cc21 3832314 ZPKGIIOSPYKWAY-UHFFFAOYSA-N 289.831 5.676 0 1 CKAF CC(C)=CC/C=C(\C)[C@H]1CC[C@@]2(C)CC(=O)[C@@H](C)CC[C@H]12 14712995 UGBNGEGMTBRTSC-BFLGVQHBSA-N 288.475 5.711 0 1 CKAF Oc1ccc(-c2c(-c3ccccc3)[nH]c3ccccc23)cc1 28564598 OITCYCYIUVYFKQ-UHFFFAOYSA-N 285.346 5.208 0 1 CKAF in-vivo Oc1ccc2cc(-c3cccc(-c4cccnc4)c3)ccc2c1 28979176 MBXPHYMJSALEAN-UHFFFAOYSA-N 297.357 5.274 0 1 CKAF CCCC[C@@H](c1ccc(-c2ccccc2)cc1)n1ccnc1 40428680 LJLOALSYDDARJF-FQEVSTJZSA-N 290.410 5.330 0 1 CKAF in-vivo CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@]4(C)C=C[C@]3(C4)C(=O)C[C@H]12 238750690 BNWLJEWSJFXLNR-WTNXQADQSA-N 286.459 5.154 0 1 CKAF C=Cc1cc(/C=C/C(C)C)c(O)c(CC=C(C)C)c1 238779244 WUAXUGJNVCNUJI-VQHVLOKHSA-N 256.389 5.213 0 1 CKAF Cc1cccc(Cc2nc(-c3ccc(C)c(C)c3)cs2)c1 587920515 IWEXKTGNUHCZLA-UHFFFAOYSA-N 293.435 5.326 0 1 CKAF C[C@@H]1CC[C@H]2C[C@@H]3[C@]4(C)CC[C@@H]4[C@](C)(O)CC[C@@]13C2(C)C 2356566325 ZJOCDGPZPWKJOO-JXNMKVQOSA-N 290.491 5.026 0 1 CKAF c1ccc(-c2sc3ccccc3c2N2CCCCC2)cc1 34397155 ZPWAHGDNNFWDKR-UHFFFAOYSA-N 293.435 5.559 0 1 CKAF CC(C)c1cc2c(cc1O)C[C@@H]1CCCC(C)(C)[C@@H]1CC2 95914434 CTGBTJGCCXVGNP-MAUKXSAKSA-N 286.459 5.447 0 1 CKAF biogenic,in-vitro CC1=CC[C@]2(C)CC[C@@]3(C)CCC(=C(C)C)[C@H]3[C@H]2CC1 238733515 HAZCABJATZVDGW-IYWMVGAKSA-N 272.476 6.286 0 1 CKAF CC1=CC[C@@H]2CC3=C(C)CC[C@H](O)[C@@]3(C)CC[C@@H]1C2(C)C 238738058 IKUYCOQERANFAA-JMVFIXPQSA-N 288.475 5.256 0 1 CKAF CCCCCCc1nc2cccc3c2c(c1CC)CC3 587213034 FTCXVIBMGBCCLD-UHFFFAOYSA-N 267.416 5.019 0 1 CKAF Cc1c(-c2cccc(F)c2F)[nH]c2cc(Cl)c(F)cc12 587629401 ODPHIFGKJJSLSF-UHFFFAOYSA-N 295.691 5.214 0 1 CKAF Cc1ccc(/C=C/c2cccc(C(F)(F)F)c2)cc1 1772578656 AIZQYCOYNWLQRG-MDZDMXLPSA-N 262.274 5.184 0 1 CKAF CC1=CC[C@]2(C)CC=C(C(C)(C)O)[C@@H]2CCC(C)=CCC1 2356567059 FSJNSCXEWKRPRT-AZUAARDMSA-N 288.475 5.567 0 1 CKAF FC(F)(F)C1(Cl)C(c2ccccc2)=C1c1ccccc1 1613114 SJSGXALESPCFPO-UHFFFAOYSA-N 294.703 5.151 0 1 CKAF CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)O 14822742 HTUZNQGPJMIELO-KZNAEPCWSA-N 270.501 5.806 0 1 CKAF CC1(C)CCc2c(ccc3c4c(ccc23)OC(C)(C)CC4)O1 43059714 JIXORDQPTBIGJR-UHFFFAOYSA-N 296.410 5.047 0 1 CKAF O=NCc1ccc(-c2ccccc2)c(-c2ccccc2)c1 169717744 MLBZDTAIIVFHLO-UHFFFAOYSA-N 273.335 5.287 0 1 CKAF Clc1ccc(Sc2nccc3ccccc23)cc1 1911585347 DYUVDKPKMIBUKJ-UHFFFAOYSA-N 271.772 5.039 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@](C)(O)[C@]23CC[C@H](C)[C@@H]2[C@@H]13 2356604916 KMUHONVEBQHEJB-YDETXVTLSA-N 288.475 5.112 0 1 CKAF CCCCC=CCC=CCCCCCCC=CC(=O)O 2356700748 DTQYXDZPCFKIAK-UHFFFAOYSA-N 278.436 5.661 0 1 CKAF CC1(C)CCC[C@]2(C)[C@H]3CC[C@@](C)(C(=O)O)C=C3CC[C@H]12 2356800557 RCNULRSQHYNWMF-OSGQAZFXSA-N 290.447 5.040 0 1 CKAF CCCC[C@H]1Cc2c(Cl)cccc2[C@@H](c2ccccc2)N1 72182339 MDKJLOKHHAFKLT-HNAYVOBHSA-N 299.845 5.134 0 1 CKAF CCc1c(C)ccc2c1CC[C@H]1C(C)(C)C=CC[C@@]21C 2356341924 ZXQNKMAHWBGRNM-ICSRJNTNSA-N 268.444 5.364 0 1 CKAF CC(C)=CCCC(C)=CCC(=O)C[C@H](C)CCC=C(C)C 2356481321 LVZLAARESFDIRD-LJQANCHMSA-N 290.491 6.411 0 1 CKAF CC(C)=CCC=C1C[C@H](C)[C@H]2CO[C@H](c3ccccc3)[C@H]1C2 2356490638 QAEBXDDJNWIKAK-NASSWSRMSA-N 296.454 5.703 0 1 CKAF CCCC=CCCC=CCCC=CCCCCC(=O)O 2356543679 QWIGRJKFODXCPT-UHFFFAOYSA-N 278.436 5.661 0 1 CKAF CC(=CC(=O)O)CC[C@@H]1CCC[C@@H]2[C@@H](C)CCC[C@@]12C 2356581940 QQPOPKOZBMEWKE-CUSZFKRNSA-N 278.436 5.040 0 1 CKAF CN(C/C=C/C1=CCCCC1)Cc1cccc2ccccc12 28249678 CWGQOKOKUPSUPG-DHZHZOJOSA-N 291.438 5.328 0 1 CKAF CCc1oc2ccccc2c1-c1nc2cc(C)cc(C)c2[nH]1 586902594 CTQYHMYGRHVQIM-UHFFFAOYSA-N 290.366 5.155 0 1 CKAF Cc1cccc(-c2cc3c(N=O)c4ccccc4c-3n[nH]2)c1 103733441 KKEAHXQAZJATBP-UHFFFAOYSA-N 287.322 5.041 0 3 CKAF C/C1=C/C[C@]2(C)CC=C(C(C)(C)O)[C@H]2CC/C(C)=C\CC1 169368480 FSJNSCXEWKRPRT-CFRPFBOQSA-N 288.475 5.567 0 1 CKAF CC1=CCC[C@@]2(C)/C=C/[C@H](C(C)C)CC/C(C)=C/[C@@H](C1)O2 238760866 DFZUSTMMROMDEL-JSTXHIIVSA-N 288.475 5.829 0 1 CKAF Clc1cccc(-c2csc(C3CCCCC3)n2)c1 587920294 HILPDFQDWZRWFP-UHFFFAOYSA-N 277.820 5.511 0 1 CKAF CC(=CCCC(C)C)C1=C[C@@H]2C(C)=CC[C@@H]2[C@@](C)(O)CC1 2356455683 FBLZYKZQPGEGIC-AABGKKOBSA-N 288.475 5.423 0 1 CKAF CC(C)=CCC/C(C)=C/COC(C)(C)C1=CC[C@H](C)CC1 1636666 ZUKJBYYXLKQGHX-UMADGWCESA-N 290.491 6.221 0 1 CKAF c1ccc(-c2nc3cccc4c3c(c2C2CCCC2)CC4)cc1 587213460 INIGUNPYIRCYCS-UHFFFAOYSA-N 299.417 5.658 0 1 CKAF S=c1[nH]c(-c2ccccc2)c(-c2ccc(Cl)cc2)[nH]1 34077342 ZYTWLVOCKZACEG-UHFFFAOYSA-N 286.787 5.060 0 1 CKAF CN(C)c1ccc([C@@H]2C=Cc3ccccc32)c2ccccc12 36382759 HMPVFPQEKVOMDZ-GOSISDBHSA-N 285.390 5.065 0 1 CKAF C/C1=C\CC/C(C)=C/C[C@H](C(C)C)CC/C(C)=C/CC1 70454026 OKMQTAYLLFRHKE-KPGNMOGWSA-N 274.492 6.842 0 1 CKAF biogenic,in-vitro CCc1nc2cc(Cl)c(Cl)cc2n1C1CCCC1 82160494 ZKKTYIHKCMLGKH-UHFFFAOYSA-N 283.202 5.021 0 1 CKAF CC1=CCC[C@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCc1ccoc1 85669358 IVBOCAVCEPSFAH-MDNKFWRPSA-N 286.459 6.011 0 1 CKAF CC1(C)[C@@H]2CC[C@]1(C)CN(CCC1CCCCCC1)C2 100828529 IYDDHONMWACCBD-IEBWSBKVSA-N 277.496 5.105 0 1 CKAF Cc1cc2[nH]c(-c3ccc(C4CCC4)cc3)nc2cc1Cl 586879058 DEYUIKTWMFLPGZ-UHFFFAOYSA-N 296.801 5.459 0 1 CKAF Cc1ccc2[nH]c(-c3ccc(-c4ccc(C)o4)cc3)nc2c1 586903753 UPUIHUDDCIPEDZ-UHFFFAOYSA-N 288.350 5.107 0 1 CKAF Cc1ccc2c(c1)[C@@H]1CC[C@H](C(C)C)[C@H]1CC[C@@H]2C 2356460623 DDVLXMNEPBBSDH-BURFUSLBSA-N 256.433 5.658 0 1 CKAF CCC[C@@H](C)[C@H]1CC[C@H]2c3ccc4c(c3CC[C@H]21)CCCC4 238750927 ZXKZEOUPJRWFGU-HQRIKFMLSA-N 296.498 6.058 0 1 CKAF Cc1cc2nc(-c3cc4c(s3)CC[C@@H](C)C4)[nH]c2cc1C 587032956 DECUCBDURNIUJE-SNVBAGLBSA-N 296.439 5.033 0 1 CKAF Fc1ccc2nc(/C=C\c3cccc4ccccc34)[nH]c2c1 587970173 ZIQCFBBXMLNWMH-FLIBITNWSA-N 288.325 5.026 0 1 CKAF CC(C)=CCC/C(C)=C/CC[C@H](C)c1ccc(C)cc1 85799214 IYQVATJMGUYOMV-DMVFFGLYSA-N 270.460 6.571 0 1 CKAF Clc1cc2nc(/C=C\c3ccsc3)[nH]c2cc1Cl 587025979 QCPSMYCUFZVNMV-UPHRSURJSA-N 295.194 5.102 0 1 CKAF CC1=CC[C@](C)(O)C=C[C@@H](C(C)C)CCC(C)=CCC1 2356392745 NRFCIVIXNGDQTL-OALUTQOASA-N 276.464 5.423 0 1 CKAF COC(=O)[C@H](C)CCCCCCCCCCC(C)C 2356408913 SJXASLRQFJXDSG-MRXNPFEDSA-N 270.457 5.353 0 1 CKAF Clc1ccc([C@@H]2CCc3cc(Cl)ccc3O2)cc1 6093215 WDNAQQJUMPVRGM-AWEZNQCLSA-N 279.166 5.060 0 1 CKAF CCc1ccc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c2c1 587969328 MKPVJKIEEMOOBO-ZIAGYGMSSA-N 270.420 5.055 0 1 CKAF c1coc(-c2cc(-c3cccs3)cc(-c3ccco3)n2)c1 28762730 DUBLFUGLNCSZPC-UHFFFAOYSA-N 293.347 5.330 0 1 CKAF Cc1c(-c2cc3c4c(cccc4n2)CC3)oc2ccccc12 587215055 AAAXXWKRQRQHGC-UHFFFAOYSA-N 285.346 5.055 0 1 CKAF CC(C)c1ccc2c(c1)[C@H](O)C[C@H]1C(C)(C)CCC[C@]21C 13302888 JMYBTVXXLMTVKS-WSTZPKSXSA-N 286.459 5.331 0 1 CKAF CCCCCC[C@H](N)CCCCCCCCCCC(=O)O 33822356 YUQFYQHUZOPVPH-KRWDZBQOSA-N 299.499 5.270 0 1 CKAF CCCCCc1cc(-c2ccccc2)n(-c2ccccc2)n1 95602464 KVAHLBXCWSNAJN-UHFFFAOYSA-N 290.410 5.272 0 1 CKAF CCCCCc1ccc([C@@H]2CC=CC(=O)O2)c2ccccc12 1772625394 MPBFEJBXGJPMJT-IBGZPJMESA-N 294.394 5.117 0 1 CKAF CC(C)=CCC/C(C)=C\CC/C=C(/C)CCC=C(C)C 82156468 UXUPDBJCOQWXPC-AXPXABNXSA-N 274.492 7.152 0 1 CKAF CC[C@H](C)CC[C@@]1(C)[C@H]2CCCC(C)(C)[C@@H]2CC[C@H]1C 87520275 XQXJJLJZFOECNK-ILRSOXBSSA-N 278.524 6.691 0 1 CKAF in-vitro CCCCC=CCCCCCCCC(=O)OCC 2356611341 SVEDZEIUAKXCCX-UHFFFAOYSA-N 254.414 5.027 0 1 CKAF Cc1cc(C)c(Nc2cc(Cl)ccc2C)c(C)c1 653829401 UCVYIKNTCJQQAZ-UHFFFAOYSA-N 259.780 5.317 0 1 CKAF CC1(C)CCC(C)(C)c2cc(C(=O)c3ccccc3)ccc21 43068165 BKZMUQYQNTWZTQ-UHFFFAOYSA-N 292.422 5.267 0 1 CKAF CC(C)(C)c1ccc2occ(-c3ccccc3)c2c1 142432631 IAXZHOWIHBTWCI-UHFFFAOYSA-N 250.341 5.397 0 1 CKAF Fc1ccc(-c2csc(CC3CCCCC3)n2)cc1F 587922448 QYUWUWFDDYWVHQ-UHFFFAOYSA-N 293.382 5.211 0 1 CKAF COc1ccc(Oc2ccc(Nc3ccccc3)cc2)cc1 1857763780 HOKSZHMLADFGTG-UHFFFAOYSA-N 291.350 5.231 0 1 CKAF C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@]23Oc2ccccc2C[C@@]13C 2356669158 OZSAHRXVIHCZIQ-NXXWWENFSA-N 298.470 5.623 0 1 CKAF CC/C=C\C/C=C/C/C=C\CCCCCCCC(=O)OC 13541727 DVWSXZIHSUZZKJ-BKMIETEFSA-N 292.463 5.749 0 1 CKAF Cc1ccc(-c2csc(-c3ccccc3F)n2)cc1C 587920757 MCXWSSSRVLSQCI-UHFFFAOYSA-N 283.371 5.233 0 1 CKAF CCC[C@@H](C)CCCCCCCC[C@H](C)C(=O)OC 2356496962 UUOJLHYCWPAQJI-CVEARBPZSA-N 270.457 5.353 0 1 CKAF CC(C)CCCCCCC=CCCCCC(=O)O 2356756059 PLEXOMFVUZNSTQ-UHFFFAOYSA-N 254.414 5.184 0 1 CKAF CC[C@H](/C=C/c1ccc(F)cc1)c1ccc(F)cc1 43491217 IHGBHOLBLWJVIN-BOTMBNHJSA-N 258.311 5.172 0 1 CKAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H](O)[C@@]3(C)CC[C@@]12C3 504481488 BLLVZMLLNFFOKV-INMFKVEZSA-N 290.491 5.170 0 1 CKAF biogenic C[C@@H]1Cc2nc3cccc4c3c(c2[C@@H](c2ccccc2)C1)CC4 587216110 ZNQQKMMDOXFRQO-KBXCAEBGSA-N 299.417 5.048 0 1 CKAF CC(=O)CC[C@]1(C)[C@@H]2CCC=C(C)[C@]2(C)CC[C@H]1C 15121313 GMVGICPZYOQEHV-BGTYHANMSA-N 262.437 5.154 0 1 CKAF CN([C@H]1CCCc2ccccc21)[C@H]1CCCc2ccccc21 45245032 NVIYTGGIJXHYHM-SFTDATJTSA-N 291.438 5.073 0 1 CKAF CCCC[C@H](C)CCCCCCCCC[C@@H](C)CC 85643789 SHJISVVEHWFONS-OALUTQOASA-N 268.529 7.370 0 1 CKAF CCCC[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C 100720415 MYPAVDHBHPXWIV-XMTFNYHQSA-N 291.866 5.097 0 1 CKAF CC1(C)CC2=Nc3ccc(Cl)cc3SC2=C(O)C1 100796383 SQTGJOIBNDSNCP-UHFFFAOYSA-N 279.792 5.108 0 1 CKAF CC/C=C\C[C@H]1/C=C/C=C\CCCCCCCC(=O)O1 141373090 AEOCGZGNXNIVTO-FQSPHKRJSA-N 276.420 5.111 0 1 CKAF O=C=CCCCCCCCCCCCCCCCCO 230464060 DODBXVMCRXZRKT-UHFFFAOYSA-N 282.468 5.218 0 1 CKAF CC[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(C(C)C)=CC3=CC[C@@H]21 238757359 PUDXGOVZWHVKLQ-XRXFAXGQSA-N 286.503 6.532 0 1 CKAF CCc1ccc2[nH]c(-c3ccc(C(C)(C)CC)cc3)nc2c1 586881585 NNZLFYZJPBLRDC-UHFFFAOYSA-N 292.426 5.480 0 1 CKAF Cc1cc(C2CCCC2)nc2c(C3CCCC3)cccc12 5930803 LVFXNIDNAPLSFY-UHFFFAOYSA-N 279.427 5.858 0 1 CKAF c1ccc2cc(Sc3cc4ccccc4[nH]3)ccc2c1 38816126 MRLBMJHIYOFSIZ-UHFFFAOYSA-N 275.376 5.472 0 1 CKAF C[C@@H]1CC[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@H](O)CC[C@H]34)[C@@]2(C)C1 2356308201 ZOCYLDVQMLRLSR-OSUVIDMSSA-N 290.491 5.026 0 1 CKAF ClC(=Cc1ccccc1)c1cccc2ccccc12 2356310860 QSJMESKWWAZLQI-UHFFFAOYSA-N 264.755 5.577 0 1 CKAF CC(C)=CCC[C@]1(C)[C@H]2C=C(C)CCC=C(C)CC[C@H]21 2356481305 KYKXKNMWODEXOJ-AABGKKOBSA-N 272.476 6.452 0 1 CKAF CC(C)C[C@@H]1CCC[C@@H]([C@@H](C)c2ccc(C=O)cc2)C1 2356604145 UXTQTJHZZTYWIW-VDZJLULYSA-N 272.432 5.455 0 1 CKAF CCC=CC[C@@H]1C=CC=CCCCCCCCC(=O)O1 2356652402 AEOCGZGNXNIVTO-QGZVFWFLSA-N 276.420 5.111 0 1 CKAF CN(C/C=C/c1ccccc1)Cc1csc2ccccc12 28246557 CFOIDBUKYSIIKQ-JXMROGBWSA-N 293.435 5.047 0 1 CKAF Cc1ccc(C2c3ccccc3N(C)c3ccccc32)cc1 206319218 SBPKHSAWRYYBHO-UHFFFAOYSA-N 285.390 5.257 0 1 CKAF C/C(=C/C=C\C(C)(C)O)[C@H]1C/C=C(\C)CC/C=C(\C)CC1 207526886 WHRVEMNVMSIMLA-PLJHIVJGSA-N 288.475 5.733 0 1 CKAF Cc1ccc(-c2ccc(-c3nc(C)sc3C)cc2)cc1 1772607073 HLRDREHELIXFNF-UHFFFAOYSA-N 279.408 5.402 0 1 CKAF CCc1c(C)ccc2c1C(=O)C[C@H]1C(C)(C)CCC[C@@]21C 2356501873 PSLULZOEJJXWBH-PXNSSMCTSA-N 284.443 5.228 0 1 CKAF C=CC1=C(CO)[C@@H]2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1 13383974 HUITZBNYUSAHDG-TXJVSEOTSA-N 288.475 5.114 0 1 CKAF C/C=C\CC/C=C/C/C=C\CCCCCCCC(=O)O 201839855 KQQKGWQCNNTQJW-PTRRUKBMSA-N 278.436 5.661 0 1 CKAF c1ccc(NC[C@H]2CC[C@H](CNc3ccccc3)CC2)cc1 253655840 LXYWJEHXFWSNFS-IYARVYRRSA-N 294.442 5.017 0 1 CKAF CCC1=Nc2ccccc2C[C@H](c2ccccc2Cl)N1C 101279166 YGDLARKPULPHRH-QGZVFWFLSA-N 298.817 5.009 0 1 CKAF CC[C@H](C)CCCC[C@H](C)CCC[C@H](C)CCCC(C)C 256497778 ZZEQNXPBKOFTBG-PCCBWWKXSA-N 296.583 7.862 0 1 CKAF in-vitro C/C=C/C=C\c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587206957 POUISZSNSYIMBT-HOJFPOIOSA-N 297.357 5.036 0 1 CKAF Cc1c(Cl)ccc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c12 587968392 BSLLRVPADHCGPH-VXGBXAGGSA-N 290.838 5.455 0 1 CKAF Cc1cccc2cc(-c3ccccc3Br)oc12 1857765463 ZOGYLKKKWVHIJC-UHFFFAOYSA-N 287.156 5.171 0 1 CKAF CC=CCC=CCCC=CCCCCCCCC(=O)O 2356560551 URICKULZPCAYSQ-UHFFFAOYSA-N 278.436 5.661 0 1 CKAF CC(C)CCC/C=C/CCCCCCCC(=O)O 14592789 YRYADTKRRRPFOA-FNORWQNLSA-N 254.414 5.184 0 1 CKAF CC(C)=CCCC(C)=CCCC[C@@](C)(O)CCC=C(C)C 2356582135 CCCXGQLQJHWTLZ-HXUWFJFHSA-N 292.507 6.347 0 1 CKAF CCCCCC=CCCCCCCCCCCC(=O)O 2356743249 OXEDXHIBHVMDST-UHFFFAOYSA-N 282.468 6.109 0 1 CKAF CC(C)=C[C@H]1C=C(C)[C@@H]2CC[C@H](C)[C@@]23CCC(C)=C[C@@H]13 84615665 GTRREZWKDFADOO-HVTWWXFQSA-N 270.460 5.918 0 1 CKAF C=C/C(C)=C/C[C@H]1C(C)=CC[C@@H]2C(C)(C)CCC[C@]12C 95912699 AAWKCAAKYFTATH-YMTJZHBRSA-N 272.476 6.308 0 1 CKAF biogenic,in-vitro CC(C)=CCC[C@@H](C)[C@@H]1CC[C@]2(C)O[C@H]1[C@@H]1C(C)=CC[C@H]12 143847367 ZVISKBJODPRNQM-BGTOTAHLSA-N 288.475 5.519 0 1 CKAF Cc1c(-c2ccccc2C(F)(F)F)[nH]c2cccc(F)c12 587633630 HZKALPBZAMMGJW-UHFFFAOYSA-N 293.263 5.301 0 1 CKAF CC=CCC=CCC=CCC=CCC=CCCCC(=O)O 2356449424 MBJZKDZVHXHAMD-UHFFFAOYSA-N 288.431 5.603 0 1 CKAF CC[C@H](C)[C@H]1CCCCCCCCCCCC(=O)O1 169622445 LCSBQXXSNDOFFD-JKSUJKDBSA-N 268.441 5.249 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C)c(-c3cccc(C)n3)c2c1 587644551 ZRGZATLEYKSVIA-GFCCVEGCSA-N 278.399 5.360 0 1 CKAF CC/C=C/CC/C=C/C/C=C/CC/C=C/CCC(=O)O 12496913 GODPUQPTJYDDHR-HYGYRGJESA-N 276.420 5.437 0 1 CKAF biogenic,in-vitro Clc1cc(Cl)c2occ(-c3ccccc3)c2c1 32266820 YFAJGIXSSVOJTA-UHFFFAOYSA-N 263.123 5.407 0 1 CKAF c1ccc(Nc2ccc(Oc3ccccc3)cc2)cc1 34607506 PNKPBOVZCYRQQO-UHFFFAOYSA-N 261.324 5.223 0 1 CKAF Cc1ccc(-c2nc(-c3ccc(F)cc3)cs2)c(C)c1 587923098 OIVRNYHLJXKYOL-UHFFFAOYSA-N 283.371 5.233 0 1 CKAF CC(C)=CCC[C@H](C)[C@H]1CC[C@@H](C)c2cc(O)c(C)cc21 6020231 HWRNTAPYVJUXEL-ZMSDIMECSA-N 286.459 6.064 0 1 CKAF biogenic CCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccccc1 13437751 YXZAOVVNIMGSEO-UHFFFAOYSA-N 297.442 5.050 0 1 CKAF CCCCCCc1c(CC)nc2cccc3c2c1CC3 587214057 NROZOZMOXGMKTG-UHFFFAOYSA-N 267.416 5.019 0 1 CKAF CC/C(=C\c1nc2cc(C)c(C)cc2[nH]1)c1ccc(C)cc1 587966030 GUTSQYWKPCEAJH-FOWTUZBSSA-N 290.410 5.439 0 1 CKAF CC(C)(C)c1ccc2oc(=S)n(Cc3ccccc3)c2c1 1772635067 NBWAFPNVXPCPPG-UHFFFAOYSA-N 297.423 5.310 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C)CCC[C@@](C)(O)[C@H]2C1 2356652923 UYRRKQWBZAFENB-FUMNGEBKSA-N 290.491 5.647 0 1 CKAF CCCCC/C=C\C/C=C\C=C\C=C\[C@H]1C[C@@H]1CC(=O)O 27867523 OQLXXDKUBBEITE-CHMNWBEBSA-N 288.431 5.292 0 1 CKAF Cc1cccc2nc(/C=C\c3cccc4ccccc34)[nH]c12 587966834 DSMPJJNSDNTDDK-SEYXRHQNSA-N 284.362 5.195 0 1 CKAF CCCCCC=CCCCCCCCCCCO 2356531868 BVPFCRZLYCFEPB-UHFFFAOYSA-N 254.458 5.626 0 1 CKAF CCc1ccc(-c2ccc([C@@H](CC)n3ccnc3)cc2)cc1 40954379 QQMBOZZNCNQCSN-HXUWFJFHSA-N 290.410 5.112 0 1 CKAF in-vivo CC(C)=CCC[C@H](C)[C@@H]1/C=C/[C@](C)(O)CC/C=C(\C)CC1 238753623 QJEFVGHQTVXCQD-ZIZYVJQNSA-N 290.491 5.813 0 1 CKAF CC1=CC[C@@H]2[C@H](C(C)(C)O)CC[C@]2(C)CCC(C)=CCC1 2356476116 BBMJPWCIYMYAOH-GGPKGHCWSA-N 290.491 5.647 0 1 CKAF CSC(SC)=C1Sc2cccc(Cl)c2S1 1632263 BPLNZNPUADZJPA-UHFFFAOYSA-N 292.903 5.390 0 1 CKAF CCCCc1cc(C)c2cccc(CCCC)c2n1 3641039 CCAOIMOPQQHQNU-UHFFFAOYSA-N 255.405 5.228 0 1 CKAF CC1(C)CCCC2=C1CC[C@@]13CC[C@](C)(C[C@@]21C)C(=O)C3 101658319 ICNXPVOBAJEVTM-AABGKKOBSA-N 286.459 5.443 0 1 CKAF CC(c1c[nH]c2cccc(F)c12)c1c[nH]c2cccc(F)c12 1772599864 SHQSGQBSACDUQN-UHFFFAOYSA-N 296.320 5.079 0 1 CKAF CC1=CCC[C@]2(C)CC[C@@H](C(C)=CC=CC(C)(C)O)C[C@H]12 2356803195 WUYSCLIAAVUORQ-QWFCFKBJSA-N 288.475 5.423 0 1 CKAF CC1=CC(C)(C)Nc2ccc3c(c21)Cc1c(F)cccc1-3 24611261 DQOHITXSZLLWAT-UHFFFAOYSA-N 279.358 5.004 0 1 CKAF CC1(C)CCc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1 95563842 HDRUVNBUBVWTSF-UHFFFAOYSA-N 274.448 5.385 0 1 CKAF CC1=C/C/C=C(/C)CC/C=C(\C)CC[C@](O)(C(C)C)/C=C\1 169298621 POAOITUJCBBZJW-COOMRPMXSA-N 288.475 5.733 0 1 CKAF CC1=CC[C@]2(C)CC[C@@](O)(C(C)C)[C@H]2CCC(C)=CCC1 2356608651 RVTWKSHZFSEJRD-XUVXKRRUSA-N 290.491 5.647 0 1 CKAF CC(C)CCCCCCCCCCCCC[C@H](O)CO 143920552 FSGIKWVSGWCSOL-SFHVURJKSA-N 286.500 5.067 0 1 CKAF Fc1ccc2[nH]c(C(F)F)c(-c3ccccc3)c2c1Cl 587629452 QPNCIGAANUFLDT-UHFFFAOYSA-N 295.691 5.565 0 1 CKAF CC1=CC[C@@H]2[C@H](C(C)C)CC[C@]2(C)C=C2[C@H]1CC[C@H]2C 2356793417 KNNRIYUWKBPKEN-HDHSKVTNSA-N 272.476 5.997 0 1 CKAF CC/C=C/C/C=C/CC/C=C/CC/C=C/CCC(=O)O 33820317 SIVLURJESSFFDP-RDQFZKTJSA-N 276.420 5.437 0 1 CKAF CC[C@@H](C)CCCCCCC/C=C\CCC(=O)O 169621957 MUVLQWOCERFLPN-WKTRQSJXSA-N 254.414 5.184 0 1 CKAF CC(C)=CC[C@H](O)[C@]1(C)[C@H]2/C=C(\C)CC/C=C(\C)CC[C@H]21 238745796 BQXFJOXZVQPGRI-PKNCLGGESA-N 288.475 5.423 0 1 CKAF CCC[C@H](C)CCCCCCCCC[C@@H](C)CCC(=O)O 33820199 QZEMXPHXFNUFBC-ZWKOTPCHSA-N 298.511 6.434 0 1 CKAF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC 238740695 BFGFXYUDHGJDNW-JEBPEJKESA-N 288.431 5.301 0 1 CKAF Cc1cc(Cl)cc2[nH]c(-c3ccc(C4CCC4)cc3)nc12 586881721 VTELUNJLBWZJRI-UHFFFAOYSA-N 296.801 5.459 0 1 CKAF Cc1ccc(-c2csc(-c3ccc(F)c(C)c3)n2)cc1C 587920839 NSKKNUVVLJLGJB-UHFFFAOYSA-N 297.398 5.541 0 1 CKAF CC[C@@H](C)CCCCCC=CCCC=CCCCC(=O)O 2356402839 RYYKVAYQZKMXOB-GOSISDBHSA-N 294.479 6.131 0 1 CKAF CC(=CCC[C@@H](C)c1ccc(C)cc1)COC(=O)C(C)C 2356664141 KGLMNOPKEMTZSH-QGZVFWFLSA-N 288.431 5.024 0 1 CKAF CCCC/C=C/CCCCCCCc1cc(O)cc(O)c1 33832828 ILUMNMFPGSFYMK-AATRIKPKSA-N 290.447 5.727 0 1 CKAF biogenic,in-vitro CC1=C2C[C@]3(C)C(=CC[C@@H]3C(C)C)CC[C@H](C)[C@H]2CC1 95635723 USSUVFXOPIVVBV-XFHUWUJUSA-N 272.476 6.142 0 1 CKAF in-vitro CC(C)=C1[C@@H](O)C[C@@]2(C)C/C=C(/C)CC/C=C(/C)CC[C@H]12 169369540 SUZJDBFYIMMCPP-VULJCSFHSA-N 288.475 5.567 0 1 CKAF CO[C@@H](c1cc(C)cc(C)c1)c1c[nH]c2ccc(Cl)cc12 299833449 SEKWYHKUEBNLQZ-SFHVURJKSA-N 299.801 5.174 0 1 CKAF CCCC1(c2nc3cccc(C(C)(C)C)c3[nH]2)CCC1 586877538 CNEIHMUKEKOQFP-UHFFFAOYSA-N 270.420 5.082 0 1 CKAF C[C@H]1C[C@@H](c2ccccc2)Cc2nc3cccc4c3c(c21)CC4 587215685 RMEZNXRAJYXRKM-WMLDXEAASA-N 299.417 5.167 0 1 CKAF C/C1=C\C=C(\C(C)C)CC[C@]2(C)O[C@H]2CC/C(C)=C/CC1 13384470 DTXHLWUSJGTDSH-LWARWICDSA-N 288.475 5.973 0 1 CKAF C/C=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)O 58541307 IGRHZWMXIAQHNL-RMBLDVLJSA-N 290.447 5.827 0 1 CKAF COc1ccc(/C=C/c2ccc3ccccc3c2)cc1OC 96284007 HNCHEQWTPMSJOE-BQYQJAHWSA-N 290.362 5.027 0 1 CKAF Cc1ccc2nc(-c3c(C)cccc3-c3ccccc3)[nH]c2c1 586880085 YIZDZCNLPIPLIZ-UHFFFAOYSA-N 298.389 5.514 0 1 CKAF O=Nc1c(-c2ccccc2)[nH]c2ccc(F)c(Cl)c12 587630530 JXDTWLGBWKCREH-UHFFFAOYSA-N 274.682 5.025 0 1 CKAF Cc1nc(-c2ccc(-c3ccc(F)c(C)c3)cc2)c(C)s1 1772588855 NBMRZXYFXNVIED-UHFFFAOYSA-N 297.398 5.541 0 1 CKAF CC1=CCC[C@]2(C)CC[C@]3(O)[C@@H](C)CC[C@H](C(C)C)[C@H]3[C@H]12 1857600222 GLDYHQZPJZFRDZ-APNJTCTJSA-N 290.491 5.192 0 1 CKAF CC(C)C1=CC2=C(CC1)[C@]1(C)CCC[C@](C)(CO)[C@@H]1CC2 5440473 PMRGRURZTGRVDP-ZCNNSNEGSA-N 288.475 5.258 0 1 CKAF biogenic CCCCCc1ccc(-c2cc3ccccc3[nH]2)cc1 1857645164 JTYLOPUTPPLNQV-UHFFFAOYSA-N 263.384 5.568 0 1 CKAF CC(C)(O)[C@@H]1CCC2=C(CC[C@@H]3C(C)(C)CCC[C@]23C)C1 2356426066 OJUDVMSXRJECBQ-WRWLIDTKSA-N 290.491 5.480 0 1 CKAF CCCCCC[C@H](C)CCCCCCCC[C@@H](O)CO 102186269 CMLNPCMUDFVTRF-ZWKOTPCHSA-N 286.500 5.067 0 1 CKAF CC1=C[C@H]2[C@H](CC1)[C@](C)(O)CC[C@@]1(C)[C@@H](C(C)C)CC[C@H]21 145389313 MLBGZUXKKKCYDX-QONVVCGCSA-N 290.491 5.192 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2cc(C)cc(F)c2[nH]1 587968441 QOAQWDSBEVXBCX-BENRWUELSA-N 272.367 5.160 0 1 CKAF CC(=CCO)CCC1=C(C)CC[C@H]2C(C)(C)CCC[C@]12C 2356416874 IOHVFDUBRDGOCE-AZUAARDMSA-N 290.491 5.648 0 1 CKAF CC(=CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)CCC=C(C)[C@@H]2C1 2356803194 WUYSCLIAAVUORQ-HBFSDRIKSA-N 288.475 5.423 0 1 CKAF CC[C@H](C)OC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)C 29317364 BVNNIILRRQSIIG-DYJMTBRMSA-N 294.479 5.683 0 1 CKAF O=C(c1cc2cc(F)ccc2s1)c1coc2ccccc12 404299464 PJQYQPQQPFNIQR-UHFFFAOYSA-N 296.322 5.018 0 1 CKAF CCC[C@@H]1CC(C)=Cc2nc3cccc4c3c(c21)CC4 587215191 IVIFNVNUHJJMKX-CQSZACIVSA-N 263.384 5.024 0 1 CKAF CC(=CCO)CCC=C(C)CC[C@H]1C(C)=CCCC1(C)C 2356512246 WJFFOVVCZPLQQN-IBGZPJMESA-N 290.491 5.814 0 1 CKAF C=CC(C)=CC=CC(C)=CC=C1C(C)=C[C@@H](O)CC1(C)C 2356531105 PMHZLBGLURRYNK-GOSISDBHSA-N 284.443 5.285 0 1 CKAF CCCC=CC=CCCCCC=CCCCCC(=O)O 2356545484 JWGJHRDGLVDUIT-UHFFFAOYSA-N 278.436 5.661 0 1 CKAF CC(C)=CCC[C@H](C)[C@@H]1CC[C@H](C)[C@]2(O)CCC(C)=C[C@@H]12 2356450805 JRNAGAYIOYMILR-VYJAJWGXSA-N 290.491 5.502 0 1 CKAF C[C@@H]1CC[C@H]2C[C@@H]3[C@]4(C)CC[C@@H]4[C@@](C)(O)CC[C@@]13C2(C)C 2356566323 ZJOCDGPZPWKJOO-AZFOIECZSA-N 290.491 5.026 0 1 CKAF CC(C)C1=CC2=CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2CC1 1532404 BBPXZLJCPUPNGH-GGPKGHCWSA-N 272.476 6.142 0 1 CKAF biogenic CCCCC/C=C/Cc1cnc2cccc3c2c1CC3 587213002 FKSAIJMYQVRFGG-VOTSOKGWSA-N 265.400 5.012 0 1 CKAF Cc1cccc(C)c1Nc1ccnc2cc(Cl)ccc12 1772576341 MGFKREQRHPUEAB-UHFFFAOYSA-N 282.774 5.249 0 1 CKAF Cc1c(-c2c[nH]c3ncccc23)sc2ccc(Cl)cc12 49110567 MDSBDNVNZGUQEI-UHFFFAOYSA-N 298.798 5.406 0 1 CKAF Fc1ccc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1 169423469 RSZKAZYYNGLASB-UHFFFAOYSA-N 299.348 5.708 0 1 CKAF c1csc(-c2ncncc2-c2csc3ccccc23)c1 299866242 VNIWJCJNNJVWOR-UHFFFAOYSA-N 294.404 5.087 0 1 CKAF CCCCc1ccc(C(=O)c2coc3ccccc23)cc1 587280611 MZZDXUTWAXYECU-UHFFFAOYSA-N 278.351 5.006 0 1 CKAF C[C@@H]1C(=CCO)CC[C@@H]2[C@@H]1CC[C@H]1C(C)(C)CCC[C@@]12C 2356537452 SUOAJIGEPHEMQV-ILCCUAOLSA-N 290.491 5.194 0 1 CKAF CCCCC(=O)CCCCCCCCCCCCC(=O)O 33822332 SNTUZKPEHBBWOS-UHFFFAOYSA-N 298.467 5.512 0 1 CKAF CC(C)CC[C@H](c1ccc(Cl)cc1)[C@@H]1CCCCN1 35090414 XANSRGJYZPYJFY-SJORKVTESA-N 279.855 5.002 0 1 CKAF in-vitro Cc1[nH]c2cc(F)ccc2c1-c1cccc(C(F)(F)F)c1 587634058 QLVYUEMTODIWPN-UHFFFAOYSA-N 293.263 5.301 0 1 CKAF CSc1ccc(-c2csc(CCC(C)C)n2)cc1 587924559 CMHRMZPQISIOER-UHFFFAOYSA-N 277.458 5.121 0 1 CKAF CC=Cc1cc(C=Cc2ccc(O)c(C=CC)c2)ccc1O 2356573468 OESNISQIPAWSRG-UHFFFAOYSA-N 292.378 5.334 0 1 CKAF CC1=CCCC(C)=C[C@H]2OCC(C)=C2CCC(C)=CCC1 2356580261 REIZGKBBDMCFBK-HXUWFJFHSA-N 286.459 5.895 0 1 CKAF CCc1cc2c(Sc3ccc(C)cc3)cncc2s1 13862320 RXBQQWRDZWCDNV-UHFFFAOYSA-N 285.437 5.318 0 1 CKAF COC(=O)CCCCCCCCCCCc1ccccc1 14651568 UOGDZQUHDFHJKP-UHFFFAOYSA-N 290.447 5.303 0 1 CKAF biogenic,in-vitro CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@](C)(CO)CCC[C@]12C 28337796 ATXOJGDLDDNANZ-SWBPCFCJSA-N 294.523 5.664 0 1 CKAF C=C/C(C)=C\[C@H](C/C=C\c1ccc(OC)cc1)[C@H]1OC1(C)C 85954086 JVHUDTINIJAQHA-FYOYIVNGSA-N 298.426 5.024 0 1 CKAF endogenous,in-man Cc1c(-c2ccnc(Cl)c2)[nH]c2c(C)cc(Cl)cc12 587624081 DWLFPZFMWCSOGS-UHFFFAOYSA-N 291.181 5.154 0 1 CKAF CC1=CCC[C@]2(C)C(=CC[C@@H]2C(C)C)CC=C(C)[C@@H](O)C1 2356800516 RBQADAVORWEUJQ-HSALFYBXSA-N 288.475 5.423 0 1 CKAF CCCC/C=C/C=C\C=C\CCCCCCCC(=O)OC 14616296 KOJYENXGDXRGDK-NZVWDSLRSA-N 292.463 5.749 0 1 CKAF CC1=CC[C@@H]2[C@@H]1C=C(/C(C)=C/CCC(C)C)CC[C@]2(C)O 14635628 FBLZYKZQPGEGIC-MBUPMFFXSA-N 288.475 5.423 0 1 CKAF CC(C)c1ccc2c(c1)CC[C@H]1C(C)(C)CCC[C@@]1(C)O2 15194882 LXQMOLROOVWXIK-AZUAARDMSA-N 286.459 5.720 0 1 CKAF Cc1c(-c2ccccc2C(F)(F)F)[nH]c2cc(F)ccc12 587634360 WBCGRCGLDQSQAL-UHFFFAOYSA-N 293.263 5.301 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3cccc(Cl)c3)c(C)c2c1 587642391 RPVVWXSHJUHYDG-GFCCVEGCSA-N 297.829 6.310 0 1 CKAF CNc1ccc(/C=C/c2ccc(OCCCCF)cc2)cc1 45253798 JOBDZRATDLECSG-SNAWJCMRSA-N 299.389 5.027 0 1 CKAF CC(C)c1cc(CCCC2(C)N=N2)cc(C(C)C)c1O 95552040 OUAHYBNQWBFDPH-UHFFFAOYSA-N 274.408 5.144 0 1 CKAF Clc1cc(Cl)c2[nH]c(CC3CCCCCC3)nc2c1 587959899 BRMWPAFNUUTVFO-UHFFFAOYSA-N 297.229 5.383 0 1 CKAF CCC=C[C@H](CC)CCC[C@@]1(CC)C=C(CC)C(=O)O1 2356695867 ZOVPLJJDPDLGND-YJBOKZPZSA-N 278.436 5.191 0 1 CKAF CCCC[C@@H](C)[C@H](O)c1cccc(OCc2ccccc2)c1 25990648 ICYFKBPUPGCURX-UZLBHIALSA-N 298.426 5.125 0 1 CKAF Cc1ccc2ccccc2c1-c1nc2cccc(Cl)c2[nH]1 586884596 UVGXMBQIXPHPTA-UHFFFAOYSA-N 292.769 5.345 0 1 CKAF Cc1ccc2ccccc2c1-c1nc2ccc(F)c(C)c2[nH]1 586884772 YSAKBSUEDVUXNL-UHFFFAOYSA-N 290.341 5.139 0 1 CKAF C[C@H](C(=O)c1coc2ccc(Cl)cc12)c1ccccc1 587275712 DYQPUQJGXNVXJY-NSHDSACASA-N 284.742 5.073 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C)c(C(F)(F)F)c2c1 587641625 NSOLCMDQYJWHDT-MRVPVSSYSA-N 255.283 5.009 0 1 CKAF Cc1cc2nc(/C=C\c3cccc4ccccc34)[nH]c2cc1C 587967925 KIGBPBROMBMFJJ-KHPPLWFESA-N 298.389 5.503 0 1 CKAF CC1=CC=C(C(C)(C)O)CCC(C)=CCCC(C)=CCC1 2356804912 ZMOGGFHLMLYADA-UHFFFAOYSA-N 288.475 5.877 0 1 CKAF CCCC(=CCC/C=C/CCCCOC(C)=O)CCC 5509352 CZXDHMZKNAOPHQ-VOTSOKGWSA-N 280.452 5.583 0 1 CKAF CC(C)=CCC/C(C)=C\CC/C(C)=C/CC/C(C)=C\CO 13524715 OJISWRZIEWCUBN-RCZCZTHYSA-N 290.491 6.124 0 1 CKAF CCc1ccc(-c2ccc([C@H](CC)n3ccnc3)cc2)cc1 40954381 QQMBOZZNCNQCSN-FQEVSTJZSA-N 290.410 5.112 0 1 CKAF in-vivo CC(C)c1ccc2c(c1)[C@@]1(C)CC[C@H](C)C(C)(C)[C@H]1CC2 73354625 NDHKDVPCEWFXSW-NYSBEXSLSA-N 284.487 6.086 0 1 CKAF Cc1ccc2c(c1)[C@H]1CC[C@H](C(C)C)[C@]1(C)CC[C@H]2C 138574565 BJTFAMCXJKXVHS-XLNTUCKNSA-N 270.460 6.048 0 1 CKAF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC 199093729 IOOIMZXQBJSUDS-YKBODEMXSA-N 258.449 6.538 0 1 CKAF C/C=C/c1ccc(O)c(-c2cc(/C=C/C)ccc2OC)c1 238755403 NKOCCEDSXFBRQY-YDFGWWAZSA-N 280.367 5.134 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@]1(C)C(=O)[C@]3(C)CC[C@@]12C3 504294227 KQWRECMMRGLTCH-QSWMPLQWSA-N 288.475 5.378 0 1 CKAF biogenic CC(C)=CCC=C(C)[C@@H]1CC=C(C)[C@]23CC[C@H](C)[C@H]2[C@@H]13 2356437402 RHNKXSUKVWUZIY-AEEMCCEDSA-N 270.460 5.918 0 1 CKAF CC=C(C)C=C[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 2356480493 FUOYNUQYIXMTMU-QGZVKYPTSA-N 290.491 5.502 0 1 CKAF C/C1=C\CC[C@@H](C)CC(=O)C/C(C)=C/C=C(/C(C)C)CC1 36451224 YUNYFWSRJFQWRJ-UMLFSASFSA-N 288.475 6.021 0 1 CKAF CC(C)(C)c1ccc(-c2ccc(CN)c3ccccc23)cc1 95597202 JEBGTEWJRZHMJF-UHFFFAOYSA-N 289.422 5.263 0 1 CKAF CCCC[C@H](C)CCCCCCCCCCCCCO 196264424 AEDNWBJGPVBACN-IBGZPJMESA-N 284.528 6.486 0 1 CKAF CC1=CCC[C@H](C)C=CC[C@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2C1 2356600696 VDMYWXAVFAZRCY-ZNWBIBPKSA-N 290.491 5.502 0 1 CKAF CC1(C)[C@H]2CC[C@]1(C)CN(CCCC1CCCCC1)C2 26392672 IGNSVZGISIRXJL-PKOBYXMFSA-N 277.496 5.105 0 1 CKAF CC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@H]1CC=C(C)CC1 33831401 YGPABMQZQTXEOE-RKBZZOKASA-N 290.491 5.957 0 1 CKAF biogenic,in-vitro CC1=CCC[C@H]2C1=CC[C@@H](C)[C@]2(C)CC[C@H](C)CCO 238769708 RJMXJNWRFOQGAE-FXECBMLZSA-N 276.464 5.114 0 1 CKAF C/C(=C/CC/C(C)=C/CCc1ccoc1)Cc1cc(C)co1 238785105 YEUWHVRYPPKJOO-SBSDBWFASA-N 298.426 6.029 0 1 CKAF CCCc1c(C(F)(F)F)[nH]c2c(C)cc(Cl)cc12 587624323 KWDANCOEKNLBSP-UHFFFAOYSA-N 275.701 5.101 0 1 CKAF CC1=CC[C@@H]2[C@H](C(C)C)CC(=O)[C@@]2(C)C=C2[C@H](C)CC[C@H]12 1857585845 RGKCEUJAXSZNIA-KRHOMKONSA-N 286.459 5.176 0 1 CKAF CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)c(Cl)c12 587631065 WJIZGCGXCBSPRM-UHFFFAOYSA-N 291.728 5.329 0 1 CKAF Cc1[nH]c2cccc(F)c2c1-c1ccc(Cl)c(Cl)c1 587632665 GPCRBQWXTYIWPX-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF Cc1ccc2cc(C(C)C)c(O)c3c2c1CCCC(C)(C)O3 653873009 SWSKFFNDQWDHJE-UHFFFAOYSA-N 298.426 5.471 0 1 CKAF CCCCC/C=C\[C@@H](C)CCCCCCOC(C)=O 33839658 IUOFQMYQDUARQU-IVOILVROSA-N 268.441 5.273 0 1 CKAF in-vitro c1ccc(-c2[nH]c(-c3ccccc3)c3c2[C@@H]2CC[C@@H]3C2)cc1 100869665 GYWDQAIIDHAFSZ-IAGOWNOFSA-N 285.390 5.713 0 1 CKAF C=CC(C)=CCC[C@H](C)CCC[C@H](C)CCCC(C)C 2356417633 HNTNJYMWJHGCBD-UXHICEINSA-N 278.524 7.168 0 1 CKAF CCC=CCCCCCCCCC=CC1=C[C@H](C)OC1=O 2356515970 HJMNNNZDNOMMTG-KRWDZBQOSA-N 290.447 5.501 0 1 CKAF CCCCC=CC[C@@H](C)CCCCCCCC(=O)O 2356589286 WMIKPXQRACEJET-MRXNPFEDSA-N 268.441 5.574 0 1 CKAF CC1=CC=C([C@H](C)CC(=O)C(C)C)CCC(C)=CCC1 2356678925 YLBIEDOUHHIOEQ-QGZVFWFLSA-N 274.448 5.631 0 1 CKAF C=C/C=C/c1cc(C)ccc1/C(C)=C\C=C\C=C\CC(=O)O 13368667 UZABAGXNNGEDIF-FCPMNKIOSA-N 294.394 5.185 0 1 CKAF Cc1c(O)c([C@H]2C=CCCC2)cc([C@H]2C=CCCC2)c1O 49808070 XUNBDQOEABPODR-GJZGRUSLSA-N 284.399 5.054 0 1 CKAF Cc1ccc(C(CCc2ccccc2)c2ccc(C)o2)o1 140416629 SORSATQWRIFAFU-UHFFFAOYSA-N 280.367 5.254 0 1 CKAF CC(C)=CCC/C(C)=C\c1nc2cccc(C)c2[nH]1 587968601 SJESBJUXUBZLGC-QBFSEMIESA-N 254.377 5.021 0 1 CKAF CCCCCCn1c2cc(OC)ccc2c2ccnc(C)c21 1857597488 ORGJSGOOKNSAJI-UHFFFAOYSA-N 296.414 5.087 0 1 CKAF CC1=CC[C@@H]2[C@H](C(C)C)CC[C@]2(C)C=C2[C@@H](C)CC[C@@H]12 2356793418 KNNRIYUWKBPKEN-HROONELDSA-N 272.476 5.997 0 1 CKAF C=C/C(C)=C/C[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@@]21C 33832217 HVPMHEDWSXRPRS-KQYTWQGKSA-N 288.475 5.280 0 1 CKAF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)C(=O)[C@]3(C)CC[C@@]12C3 504294226 KQWRECMMRGLTCH-AXBXVSCFSA-N 288.475 5.378 0 1 CKAF biogenic CCCc1c(-c2ccc(F)cc2)[nH]c2cccc(F)c12 587634795 RHIWENBVIRVYFG-UHFFFAOYSA-N 271.310 5.066 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3cn(CC)nc3C)c(C)c2c1 587642100 JHJRZJSKLNAWQV-LBPRGKRZSA-N 295.430 5.182 0 1 CKAF CC1=CCCC(C)=CC[C@H](C(C)C)CCC(C)=CCC1 2356368396 OKMQTAYLLFRHKE-FQEVSTJZSA-N 274.492 6.842 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C)CC=C(C)CC[C@@H]12 2356504134 FUOLWDALQQTTKB-UFYCRDLUSA-N 272.476 6.452 0 1 CKAF CC(C)=CCCC(C)=CCOCC=C(C)CCC=C(C)C 2356636177 XWRJRXQNOHXIOX-UHFFFAOYSA-N 290.491 6.388 0 1 CKAF C/C1=C\C=C(\C(C)C)CC/C(C)=C/[C@@H](O)C/C(C)=C/CC1 138772933 KVHBSIOULHEOHZ-ACFPSMNSSA-N 288.475 5.733 0 1 CKAF CC[C@H](C)CC/C=C/C/C=C\CCCCCCCC(=O)O 238787574 DHIGOOLAUAATJD-WUBLMUTQSA-N 294.479 6.131 0 1 CKAF Cc1c(-c2cccc(C(F)(F)F)c2)[nH]c2cc(F)ccc12 587633882 MRQQVPZRQVKSAK-UHFFFAOYSA-N 293.263 5.301 0 1 CKAF CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)O 64622620 IJTNSXPMYKJZPR-WKSFOPBCSA-N 276.420 5.437 0 1 CKAF in-vitro CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCc1ccoc1 145454929 IVBOCAVCEPSFAH-MTFMMBMASA-N 286.459 6.011 0 1 CKAF COCCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C 146988594 QRPMEGDVFNUVMJ-VZRGJMDUSA-N 296.520 5.785 0 1 CKAF CC(C)=CCC[C@@H](C)[C@@H]1CC/C(C)=C\CC/C(C)=C/[C@H]1O 238739952 OUVXRPFTQJMCGW-YJYKZFSUSA-N 290.491 5.813 0 1 CKAF CCCCCC=CC[C@@H](O)CCCCCCCCC(=O)O 2356599391 WVYIZGMCLSGZGG-QGZVFWFLSA-N 298.467 5.079 0 1 CKAF CCOc1ccc(-c2nc(-c3ccc(F)cc3)cs2)cc1 587923017 LQTBHKXAJBJVGS-UHFFFAOYSA-N 299.370 5.015 0 1 CKAF C(=C/c1cccs1)\c1cccc(/C=C/c2cccs2)n1 5596706 WOMJNQNGCSLNRB-GFULKKFKSA-N 295.432 5.545 0 1 CKAF CC1=C[C@@H]2[C@H]3[C@@H](C(C)C)CC[C@]3(C)CC[C@@]2(C)C[C@@H](O)C1 14695285 GCUQFXKHXKPLMF-IOXPTURASA-N 290.491 5.192 0 1 CKAF Cc1ccccc1-c1cc2c(c3c1ccn3C)[C@H]1CC[C@@H]2C1 95570701 ISRWIFCDUHHVOO-CABCVRRESA-N 287.406 5.518 0 1 CKAF CCCCC/C=C/CC(=O)CCCCCCCCC(=O)O 101424794 IEQLMTRAAYQDSD-DHZHZOJOSA-N 296.451 5.288 0 1 CKAF in-vitro Cc1ccc(C)c2[nH]c(-c3cc4c(s3)CC[C@H](C)C4)nc12 587033340 HOCNBAIHRCOCQO-JTQLQIEISA-N 296.439 5.033 0 1 CKAF c1ccc([C@H]2CCCCc3nc4cccc5c4c(c32)CC5)cc1 587214574 BZWGBULVHPOZNS-QGZVFWFLSA-N 299.417 5.192 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3ccc(C)cc3)c(N)c2c1 587640876 CISMLNVCFOKDGC-CYBMUJFWSA-N 278.399 5.239 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3ccc(C)cc3)c(N)c2c1 587640881 CISMLNVCFOKDGC-ZDUSSCGKSA-N 278.399 5.239 0 1 CKAF CC1=CCC2=CC[C@@H](C)[C@@](C)(CCC(C)=CCC1)[C@H]2C 2356598796 BDKFAJAKPXTVOO-WSTZPKSXSA-N 272.476 6.452 0 1 CKAF CC[C@@H](C)CCCCCCc1cccc2c1CCCN2 2356713098 YLCWZFUMYQIMQJ-MRXNPFEDSA-N 273.464 5.584 0 1 CKAF CC1=CC[C@]2(C)CC=C(C(C)C)[C@H]2C[C@@H](O)C(C)=CCC1 2356793821 KSVDNHWGPZWBOF-VAMGGRTRSA-N 288.475 5.423 0 1 CKAF CC(C)CCC[C@@H](C)CCC[C@H](C)CCCC(=O)O 5758687 AMCIEXNSDXERAY-CVEARBPZSA-N 270.457 5.510 0 1 CKAF biogenic CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@@H]4OC[C@H](C1)[C@@H]4C[C@H]32 95909685 CIZMZWFKVMNDBD-CRGXURCLSA-N 288.475 5.044 0 1 CKAF biogenic,in-vitro C[C@@H]1CC[C@@]2(C)C=CCC[C@@H]2[C@@]1(C)/C=C(/O)c1ccoc1 100797704 JSZMMZPHZGDEKG-HSJYRSDQSA-N 286.415 5.587 0 1 CKAF Fc1ccc(-c2[nH]c3cccc(F)c3c2C(F)(F)F)cc1 587633856 LXMFSKOBXNHXSE-UHFFFAOYSA-N 297.226 5.132 0 1 CKAF CC1=C[C@H](O)CC(C)=CC[C@]2(C)CC=C(C(C)C)[C@H]2CC1 2356610961 DMZHRQKXNJGNTC-DFQSSKMNSA-N 288.475 5.423 0 1 CKAF CCCCC[C@@H](C)CCCCCCCCCCCC(=O)O 33822064 JBAOSEFFCDRERL-GOSISDBHSA-N 298.511 6.579 0 1 CKAF CC/C=C/C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC 238768142 BFGFXYUDHGJDNW-MBRDXALHSA-N 288.431 5.301 0 1 CKAF CC(C)c1c(-c2ccc(Cl)cc2)[nH]c2cc(F)ccc12 587632390 AVNAQOFWCMLGSE-UHFFFAOYSA-N 287.765 5.751 0 1 CKAF CC1=CCC[C@]2(C)CC[C@]3(O)[C@H](C)CC[C@H](C(C)C)[C@@H]3[C@H]12 2356791143 GLDYHQZPJZFRDZ-FFDFYAMSSA-N 290.491 5.192 0 1 CKAF CCC[C@@H]1C(c2ccc(O)cc2)=C(CC)c2ccc(O)cc21 13555423 LAOKKJPJFDGESA-SFHVURJKSA-N 294.394 5.316 0 1 CKAF CCCC/C=C/CCCCCCCCC[C@@H](O)OC(C)=O 59080414 MVHDROJCFVBPTF-DKFQHHCZSA-N 298.467 5.125 0 1 CKAF C[C@H]1CC[C@@]2(C)C=CCC[C@@H]2[C@@]1(C)/C=C\c1ccoc1 101219726 IFZUZCSOFBZZPX-VOYNEQIPSA-N 270.416 5.702 0 1 CKAF Cc1occc1C(=O)Nc1ccsc1[C@H](C)CC(C)C 103200440 KNOXHNVYTMHABV-LLVKDONJSA-N 291.416 5.051 0 1 CKAF CC(C)CCCC/C=C\CC/C=C\CCCC(=O)O 140569787 BTKDNNVRSPSPKK-PJPBHMPJSA-N 266.425 5.350 0 1 CKAF CCCC/C=C(\C)c1nc(/C=C\C(C)C)c(C)cc1C 1911576390 BXBMZZXUZLWAME-ZNMZFKHXSA-N 271.448 5.961 0 1 CKAF C[C@@H]1C[C@@]23CC[C@H]1C[C@@H]2[C@@]1(C)CCCC(C)(C)[C@H]1CC3 2356347966 UCOPQLQDVYQSTF-SCNSOLTMSA-N 274.492 6.055 0 1 CKAF CCOc1c(C(C)C)cc2c(c1C(C)C)CCC(C)(C)N2 28007091 FESSJFUHTNNPNE-UHFFFAOYSA-N 289.463 5.469 0 1 CKAF O=C(O)c1ccc2cc(CCCC3CCCC3)ccc2c1 143376682 UUVNRWAVRNNGGQ-UHFFFAOYSA-N 282.383 5.051 0 1 CKAF Oc1ccc2cc1Oc1ccc(cc1)CC=CCCCC2 299811157 HZMOTQZRBLIHHA-UHFFFAOYSA-N 280.367 5.010 0 1 CKAF C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)CC(=O)C[C@@]23C)[C@@H]1C 2356340620 UAILOMMIENLFJQ-HSJLDRMUSA-N 286.459 5.176 0 1 CKAF CC1=CC[C@@H](C(C)=CC=CC(C)(C)O)CCC(C)=CCC1 2356416517 WHRVEMNVMSIMLA-IBGZPJMESA-N 288.475 5.733 0 1 CKAF C[C@H](CCN1CCCCC1)c1ccc(-c2ccccc2)cc1 73163929 BJQAKTZCQPXMQT-GOSISDBHSA-N 293.454 5.333 0 1 CKAF CC(C)=CC[C@H](O)[C@@]1(C)[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]21 138842524 BQXFJOXZVQPGRI-RGFGKLNNSA-N 288.475 5.423 0 1 CKAF C[C@@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@]2(C)CCCC=C12 253706863 SPQYFKZBWJXPTC-IGUPPSGOSA-N 286.459 5.154 0 1 CKAF Cc1cc(F)ccc1Nc1ccnc2cc(Cl)ccc12 1772600507 QQFWNHJFRQFLEF-UHFFFAOYSA-N 286.737 5.079 0 1 CKAF C=CC(C)=CCC=C(C)CCC=C(C)CCC=C(C)C 2356347159 KFHRKQVLZRJWNB-UHFFFAOYSA-N 272.476 6.928 0 1 CKAF CC(C)=C[C@@H]1C=C(C)[C@@H]2CC[C@H](C)[C@]23CCC(C)=C[C@@H]13 2356459288 GTRREZWKDFADOO-LJDSDSDDSA-N 270.460 5.918 0 1 CKAF Cc1ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc2c1C 586879125 FCIJEKHLAYNTQG-UHFFFAOYSA-N 276.383 5.114 0 1 CKAF CC(=N)Nc1ccc(-c2ccc(-c3ccccc3)o2)cc1 1857536832 PSMLJIRGHGGYSZ-UHFFFAOYSA-N 276.339 5.023 0 1 CKAF CC(=CCCc1ccoc1)CC[C@]1(C)C(C)=CCC[C@H]1C 2356507878 JNXPSDWEYJXROE-UYAOXDASSA-N 286.459 6.321 0 1 CKAF O=C(O)CCCCCCCCCC1CCCCCC1 13415616 OXWPLBIDMFXUJL-UHFFFAOYSA-N 268.441 5.552 0 1 CKAF CC(C)C1=CC2=CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]2CC1 34551121 BOPYLVIBVAFZAH-ABSDTBQOSA-N 286.459 5.321 0 1 CKAF C[C@H]1CC[C@@H]2[C@@]3(C)CCC[C@@H](C)[C@@H]3C[C@H]3OCC[C@@H]1[C@]32C 38792114 XKTUNHQVVRTGNO-XYQAPHKRSA-N 290.491 5.290 0 1 CKAF in-vitro COc1ccc2cc(-c3cncc4ccccc34)c(C)cc2c1 40979577 PVTDLLYLEPRYDL-UHFFFAOYSA-N 299.373 5.372 0 1 CKAF in-vivo Cc1ccc([C@@H]2Cc3[nH]c4ccc(Cl)cc4c3S2)cc1 43059129 QVWWLWGEWVDBCZ-INIZCTEOSA-N 299.826 5.519 0 1 CKAF C/C1=C/C[C@](O)(C(C)C)CC/C(C)=C\CC/C(C)=C/CC1 212224339 ZVWXZFYWLABNOW-DFCKSCQKSA-N 290.491 5.957 0 1 CKAF CC(C)=CCCC(C)=CCC[C@@H](C)[C@H]1CC=C(C)CC1 2356777679 BLXKKGWYSZTJNO-UXHICEINSA-N 274.492 6.842 0 1 CKAF c1cc(N2CCCC2)ccc1CC12CC3CC(CC(C3)C1)C2 39239939 SZWNHCKCHJAIFU-UHFFFAOYSA-N 295.470 5.046 0 1 CKAF CSc1ccc2nc(CC3CCC(C)(C)CC3)[nH]c2c1 587961814 XYEOMTDGEPKFPV-UHFFFAOYSA-N 288.460 5.044 0 1 CKAF Cc1ccc2c(c1)CCNc1cc(Cl)cc(Cl)c1O2 26391044 QNVOXNYTZSKFCB-UHFFFAOYSA-N 294.181 5.062 0 1 CKAF CC(C)CCC[C@H](C)CCCCCCCCCC(=O)O 33820269 NYKISRLKEWYNPX-QGZVFWFLSA-N 284.484 6.044 0 1 CKAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](O)CCC[C@]12C 82183790 KJWMQESDDWGHHO-UYTYNIKBSA-N 266.469 5.026 0 1 CKAF CC1=C2CC[C@@H](C)CC/C=C(/C)[C@@H]3CC[C@](C)([C@@H](O)C2)[C@H]13 238755026 GVJGJZOHUQUEBW-FTHMWMOISA-N 288.475 5.256 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2cc(C)c(F)cc2[nH]1 587969264 XINHARWBLNOPJN-XYOKQWHBSA-N 272.367 5.160 0 1 CKAF CC(C)=CCc1c[nH]c2c(CC=C(C)C)cccc12 1864798 HTOGKHXNDXIBKM-UHFFFAOYSA-N 253.389 5.185 0 1 CKAF biogenic c1ccc2sc(C3(N4CCCCCC4)CCCC3)cc2c1 13826811 XZXHOFZYYWGLCJ-UHFFFAOYSA-N 299.483 5.547 0 1 CKAF in-vivo c1ccc2cc(Cc3cccc4ccccc34)ccc2c1 64624978 GPCYJQRKJVLCBS-UHFFFAOYSA-N 268.359 5.584 0 1 CKAF in-vitro C/C=C(C)/C=C/[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 111960562 FUOYNUQYIXMTMU-POPWFHQGSA-N 290.491 5.502 0 1 CKAF CC(C)=C[C@@H]1C=C(C)[C@H]2CC[C@@H](C)[C@]23CCC(C)=C[C@H]13 215013076 GTRREZWKDFADOO-LASHMREHSA-N 270.460 5.918 0 1 CKAF CCc1ccc(-c2nc(-c3cccc(Cl)c3)cs2)cc1 587921418 XAOCHFNVMPGFTK-UHFFFAOYSA-N 299.826 5.693 0 1 CKAF CC(C)C1=CC2=CC[C@@H]3[C@@](C)(CO)CCC[C@]3(C)[C@@H]2CC1 5359790 GQRUHVMVWNKUFW-UAFMIMERSA-N 288.475 5.114 0 1 CKAF in-man O=Cc1c(-c2cccc(Cl)c2)sc2ccccc12 28816738 ZISGWHDKOGKOGD-UHFFFAOYSA-N 272.756 5.034 0 1 CKAF CCCCOc1ccc(/C=C/c2cc(C)c(O)c(C)c2)cc1 29553159 NZILBJNOQBQQIE-VOTSOKGWSA-N 296.410 5.358 0 1 CKAF CC/C(=C/c1nc2cc(F)c(F)cc2[nH]1)c1ccc(C)cc1 587965559 BUKRTHLGZHMSFX-WQLSENKSSA-N 298.336 5.100 0 1 CKAF CCCCc1ccc(Cc2nccc3ccccc23)cc1 34018297 WCAVKYHIWOXXMB-UHFFFAOYSA-N 275.395 5.168 0 1 CKAF in-vitro Cc1cc(F)c(-c2cc3c4c(cccc4n2)CC3)cc1Cl 587210646 UDNFKHYTYRMMBG-UHFFFAOYSA-N 297.760 5.101 0 1 CKAF Cc1cc(C)cc(Oc2cccc3oc4ccccc4c23)c1 1772599917 XGJPJTQJUUFOLO-UHFFFAOYSA-N 288.346 5.995 0 1 CKAF CC(C)C1=C[C@@H]2C=C[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1 2356331150 VVFXXDIPJNSMPW-PNYFIKQUSA-N 272.476 5.997 0 1 CKAF COc1ccc(/C=C\CC/C=C/c2ccc(OC)cc2)cc1 222383601 FWOYMKXDIXNXIC-CGXWXWIYSA-N 294.394 5.211 0 1 CKAF CCC=CCCC=CC=C(O)CCCCCCCC(=O)O 2356346781 YUPHIKSLGBATJK-UHFFFAOYSA-N 294.435 5.546 0 1 CKAF CCc1nc(-c2cccc(C)c2)c(-c2ccnc(C)c2)s1 13673369 CCRKECOHESPDCA-UHFFFAOYSA-N 294.423 5.051 0 1 CKAF CCC[C@H](c1nc2ccc(C(C)(C)C)cc2[nH]1)C(C)C 587956559 SVWDCMUSDXFFHT-AWEZNQCLSA-N 272.436 5.400 0 1 CKAF CCSC(=O)O[C@@H](C)CC/C=C(\C)CC/C=C(/C)CC 27741695 MMMZETWGCORAJB-ICGRFBAZSA-N 298.492 6.128 0 1 CKAF C[C@@H]1CC[C@@]23[C@H](C)CC[C@@H](C[C@@H]2[C@]2(C)CC(=O)[C@@H]12)C3(C)C 2356789550 DKOMKFLPFUSHKC-NDNRUXQKSA-N 288.475 5.090 0 1 CKAF CC(C)=C/C=C/CC/C=C\[C@@H]1CSC([C@@H]2C[C@@H]2C)=N1 13473242 ABDZABIBSBAXPA-XHMZZEABSA-N 275.461 5.015 0 1 CKAF Cc1ccc(-c2csc(CCc3ccccc3)n2)cc1C 587920717 LOFCPOXXSRARJC-UHFFFAOYSA-N 293.435 5.212 0 1 CKAF CC1=CC[C@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CCC(C)=CCC1 2356388032 OEBBSSBZPLXOHC-WSTZPKSXSA-N 290.491 5.647 0 1 CKAF Cc1ccccc1CN1[CH]C=Cc2c1ccc1ccccc21 2356821932 ZEYDEJYKCAIPNJ-UHFFFAOYSA-N 284.382 5.343 0 1 CKAF CCC/C=C\CCCCCCCCCCCOC(C)=O 33952916 MGPBZLCNYHCLEI-WAYWQWQTSA-N 282.468 5.807 0 1 CKAF CC1(C)C=Cc2c(ccc3oc4cccc(Cl)c4c23)O1 66251687 BENHSIIUUSPCLC-UHFFFAOYSA-N 284.742 5.424 0 1 CKAF c1cnc2ccc3[nH]c(-c4ccc(C5CCC5)cc4)nc3c2c1 586879236 FSJOUHYPHIGQPC-UHFFFAOYSA-N 299.377 5.046 0 1 CKAF CCC(C)(C)c1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1 586882256 YAYPXBCHNGEOME-UHFFFAOYSA-N 298.817 5.571 0 1 CKAF Cc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cccc(F)c12 587633496 FBPUROOVRUUNIE-UHFFFAOYSA-N 293.263 5.301 0 1 CKAF Fc1ccc2c(-c3ccccc3)c(C(F)(F)Cl)[nH]c2c1 587633771 LQCDQFOZZOEVTA-UHFFFAOYSA-N 295.691 5.262 0 1 CKAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1cccc(Cl)c1 963257413 JYNKOAZAONNMBM-IFXJQAMLSA-N 299.845 5.086 0 1 CKAF CC1=CCC[C@]2(C)CC[C@@]3(O)[C@@H]([C@@H](C(C)C)CC[C@H]3C)[C@@H]12 2356791142 GLDYHQZPJZFRDZ-CPPNMTBBSA-N 290.491 5.192 0 1 CKAF Clc1ccccc1[C@H]1Cc2[nH]c3ccccc3c2S1 43120403 NZODPMFIVMVOSC-OAHLLOKOSA-N 285.799 5.211 0 1 CKAF C=C/C(C)=C\[C@@H](C=C(C)C)C/C=C\c1ccc(OC)cc1 85954076 FNNVIJKTAGXPFS-ZTINHSJPSA-N 282.427 5.813 0 1 CKAF endogenous,in-man CC/C(C(=O)O)=C(C)\C=C\C[C@H](C)CCCC(C)C 95884298 CPCMDNSXBMAUJP-GWUZUKTRSA-N 266.425 5.206 0 1 CKAF C/C1=C/CC2=CC[C@@H](C(C)C)[C@]2(C)C[C@@H](O)/C(C)=C/CC1 169291684 CPCDVXPRDTVABD-LOQARLDASA-N 288.475 5.423 0 1 CKAF CC[C@]1(CO)CC[C@H]2C(=CC[C@@H]3C(C)(C)CCC[C@@]23C)C1 238738739 ZBMXHLMCOUMFHH-HNJRGHQBSA-N 290.491 5.338 0 1 CKAF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC(=O)OC 238777838 BFGFXYUDHGJDNW-ZACMJQCDSA-N 288.431 5.301 0 1 CKAF Cc1c(-c2ccc(F)c(F)c2)[nH]c2ccc(F)c(Cl)c12 587629362 MDLSPSUTPMGTAN-UHFFFAOYSA-N 295.691 5.214 0 1 CKAF CC/C(=C\c1nc2cccc(Cl)c2[nH]1)c1ccc(C)cc1 587969074 YQSRXTCKEQRLNT-ACCUITESSA-N 296.801 5.475 0 1 CKAF CC(=O)[C@@H]1CC=C(CCC=C(C)C)C[C@H]1c1ccccc1 1857630494 JNZWSDHBXKHKLJ-PMACEKPBSA-N 282.427 5.442 0 1 CKAF CC1=CCC[C@H](C)[C@@H]2CC[C@]3(C)[C@@H](O)C=C(CC1)[C@@H](C)[C@@H]23 2356385308 WQLGUNHDOLXGMJ-ZLKCZHQWSA-N 288.475 5.112 0 1 CKAF CC(C)=CCC[C@H](C)[C@@H]1C=C[C@@](C)(O)CCC=C(C)CC1 2356514906 QJEFVGHQTVXCQD-UFYCRDLUSA-N 290.491 5.813 0 1 CKAF CC(C)=C1CC[C@@]2(C)C(=O)C[C@H](C)CC/C=C(/C)CC[C@H]12 15146781 AMAPASJFIMKPND-CAMQBVTESA-N 288.475 5.855 0 1 CKAF CC(C)=CCC/C(C)=C/CO[C@H]1C[C@H](C)CCC1=C(C)C 17222565 ROFKYURWCRTDMY-KQMFQYJFSA-N 290.491 6.221 0 1 CKAF Clc1ccc2[nH]c3c(c2c1)S[C@@H](c1ccccc1)C3 43060302 FPSHWEPJPXFGIL-OAHLLOKOSA-N 285.799 5.211 0 1 CKAF CN1c2ccccc2C(c2cccs2)c2ccccc21 1772609303 DCIWOUKJJWDQJN-UHFFFAOYSA-N 277.392 5.010 0 1 CKAF CC(C)=CCC/C(C)=C/CC[C@H](C)N1CCCCC1 40801696 WOVQHYQAJNBCIA-WQJNHMDYSA-N 263.469 5.334 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C)CCC[C@](C)(O)[C@@H]2C1 2356652926 UYRRKQWBZAFENB-ZRNYENFQSA-N 290.491 5.647 0 1 CKAF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)/C=C/O 149394350 BLUHKGOSFDHHGX-CTGNBOAYSA-N 296.539 7.133 0 1 CKAF CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C 2356528326 XFACLYNWBJYMCK-UHFFFAOYSA-N 278.436 5.359 0 1 CKAF CC1=CC[C@]2(C)CC=C(C(C)C)[C@@H]2CCC(C)=CCC1 2356603186 AVWWVFYVLUWTBQ-VQTJNVASSA-N 272.476 6.452 0 1 CKAF CC1=CC=C2C[C@@H](CCC(C)=CCC1)[C@@H](C)CC2(C)C 2356664139 KEXGHFIKKXIZNJ-ZWKOTPCHSA-N 272.476 6.452 0 1 CKAF Cc1cc(C2CCC2)nc2c(C3CCC3)cccc12 5930802 YUTLOFKNYFSWNW-UHFFFAOYSA-N 251.373 5.078 0 1 CKAF C/C1=C\C/C=C(\C)[C@H]2CC[C@](C)(O)[C@H]2/C=C(/C(C)C)CC1 238770608 RSROJEDRSDCQOW-ZPNYDMDLSA-N 288.475 5.423 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2ccc(C)cc2[nH]1 587967149 IAXNJUPVJSVOMW-ACCUITESSA-N 254.377 5.021 0 1 CKAF CC1=CC[C@@H]2[C@H](C(C)(C)O)CC[C@@]2(C)CCC(C)=CCC1 2356476119 BBMJPWCIYMYAOH-QWFCFKBJSA-N 290.491 5.647 0 1 CKAF CCCN(CCC)CCCCC1=CCCc2ccccc21 13759849 CICRTVAOKJIVPR-UHFFFAOYSA-N 285.475 5.309 0 1 CKAF C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CC(=O)CC[C@@]43C)[C@H]1CC=C2F 299804592 HSWWSHHMOXEXMT-UHCFVMHHSA-N 290.422 5.062 0 1 CKAF CCCCC1CCC(c2nc3c(C)nc(C)cc3[nH]2)CC1 586885089 WAHYGZAIIANHHY-UHFFFAOYSA-N 285.435 5.039 0 1 CKAF C/C=C/c1nc2c(C)ccc3c2c(c1C)-c1ccccc1C3=O 587099688 SEYVUSYDRVWGNH-QPJJXVBHSA-N 299.373 5.096 0 1 CKAF C/C(=C/c1nc2ccc(C(C)(C)C)nc2[nH]1)C1CCCCC1 587967804 MRGHZEYWIKVJFM-SEYXRHQNSA-N 297.446 5.239 0 1 CKAF CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@]1(C)CC[C@](C)(O)[C@@H]3C[C@]321 32296623 LIXXTIXZQFXCDM-KSLKBLKXSA-N 290.491 5.026 0 1 CKAF biogenic,in-vitro CCCCCC[C@@H](N)CCCCCCCCCCC(=O)O 33822357 YUQFYQHUZOPVPH-QGZVFWFLSA-N 299.499 5.270 0 1 CKAF Clc1ccc([C@@H](CC2CCCC2)[C@@H]2CCCCN2)cc1 35090428 IHBJHYKTBCSULK-MSOLQXFVSA-N 291.866 5.146 0 1 CKAF in-vitro CC(C)=CCC/C(C)=C/CCC[C@@](C)(O)CCC=C(C)C 238782465 CCCXGQLQJHWTLZ-UMSHPIDHSA-N 292.507 6.347 0 1 CKAF CC1=CC[C@@]2(C)CC[C@H](C(C)(C)O)[C@@H]2CCC(C)=CCC1 254017724 OEBBSSBZPLXOHC-BJLQDIEVSA-N 290.491 5.647 0 1 CKAF CC(C)[C@H](c1cccc(O)c1)[C@H](c1cccc(O)c1)C(C)C 29406699 YUPNRSAWDGMLJM-BGYRXZFFSA-N 298.426 5.277 0 1 CKAF CCCCCC[C@H](O)/C=C/CCCCCCCCC(=O)O 33822268 KQSRBPJISPYLOS-VMEIHUARSA-N 298.467 5.079 0 1 CKAF Clc1cc2nc(/C=C/c3ccsc3)[nH]c2cc1Cl 587025977 QCPSMYCUFZVNMV-OWOJBTEDSA-N 295.194 5.102 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C)c(CCC(F)(F)F)c2c1 587640170 FJOUAIVWHZRKMW-SNVBAGLBSA-N 283.337 5.485 0 1 CKAF Clc1cccc(-c2csc(CC3CCCCC3)n2)c1 587920346 IEHDWHPXSMLOLI-UHFFFAOYSA-N 291.847 5.586 0 1 CKAF CC1(C)CCC(Cc2nc3cc(Cl)c(F)cc3[nH]2)CC1 587963407 NLXQSVMURYHEJY-UHFFFAOYSA-N 294.801 5.114 0 1 CKAF CC(C)c1cc2c(cc1O)CC1=CCCC(C)(C)[C@H]1CC2 14515151 GSLVTONCLQJXSA-SFHVURJKSA-N 284.443 5.367 0 1 CKAF CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccccc1 84741235 LDMMRIXEDGHAPS-YEFHWUCQSA-N 298.470 6.485 0 1 CKAF C(=C/c1n[nH]c2cc(-c3ccccc3)ccc12)\c1ccccc1 167610535 ZAYMRHHPCJJKOY-SDNWHVSQSA-N 296.373 5.400 0 1 CKAF CC/C=C\C/C=C/C/C=C\CC/C=C\CCCC(=O)O 198738012 DNOBNGNBPVOMLW-BHFUEUCUSA-N 276.420 5.437 0 1 CKAF Nc1sc2ccccc2c1Sc1cccc(Cl)c1 1857651741 XEHJLCRRTVVKPE-UHFFFAOYSA-N 291.828 5.288 0 1 CKAF C[C@@H]1CC[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@H]34)[C@@]2(C)C1 2356308200 ZOCYLDVQMLRLSR-HUGLTUCRSA-N 290.491 5.026 0 1 CKAF CC1=CCC[C@H](C)[C@@H]2CC[C@@]3(C)C=CC(=CC1)[C@H](C)[C@@H]23 2356545912 RYROJUILSDVJIL-CZKCSJLSSA-N 270.460 5.918 0 1 CKAF Cc1ccc(NC(=O)Oc2cc(C)ccc2C(C)C)cc1 1751343 RLGJUNMGZWGDIS-UHFFFAOYSA-N 283.371 5.038 0 1 CKAF CCOc1c(C)c(C)c2c(c1C)C=CC1(CCCCC1)N2 28009163 PFZLHTICPGIVLE-UHFFFAOYSA-N 285.431 5.152 0 1 CKAF Fc1ccccc1-c1ccc(-c2nc3ccccc3[nH]2)cc1 64511948 ADMTYTQXOBLNNU-UHFFFAOYSA-N 288.325 5.036 0 1 CKAF C/C=C\CC/C=C\C/C=C\CCCCCCCC(=O)O 201839799 KQQKGWQCNNTQJW-AWOGHDMFSA-N 278.436 5.661 0 1 CKAF CC1=CC[C@@]2(C)CC[C@@H]3C(C(C)C)=CC[C@@]3(C)[C@H]2CC1 238732919 WFMILHOMSAPQEZ-FUMNGEBKSA-N 272.476 6.142 0 1 CKAF CC1=CC[C@@H]2[C@H](C(C)C)CC(=O)[C@@]2(C)C=C2[C@@H](C)CC[C@H]12 1857585843 RGKCEUJAXSZNIA-BHZSWEIISA-N 286.459 5.176 0 1 CKAF Clc1cccc(CN2C=C[C](Cc3ccccc3)C=C2)c1 2356865113 GVELPGSKFUPJMR-UHFFFAOYSA-N 294.805 5.000 0 1 CKAF c1ccc(-c2cc(-c3cccs3)nc3ccccc23)cc1 7847192 XEYYMUZJXGZSSC-UHFFFAOYSA-N 287.387 5.630 0 1 CKAF Fc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2CCC3)cc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c1ccccc1 29326274 RWNKMTZPBWQHPR-HJBMFWNLSA-N 297.486 5.382 0 1 CKAF c1ccc(Cc2cc3ccccc3cc2-c2cccnc2)cc1 40954814 RPMMFOVAHREENB-UHFFFAOYSA-N 295.385 5.493 0 1 CKAF in-vivo CC(C)=CCOc1cc(OCCC(C)C)c2ccccc2n1 49067445 QWTCVBCLNZAWSK-UHFFFAOYSA-N 299.414 5.005 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C)c(N3CCC[C@@H](C)C3)c2c1 587642825 OZHIYAQSJZOJNG-ZIAGYGMSSA-N 284.447 5.226 0 1 CKAF CC(C)c1c(N)ccc2c1c1ccccc1n2C(C)C 27100508 IYEHTTQUIFSAHL-UHFFFAOYSA-N 266.388 5.081 0 1 CKAF Oc1ccc2cc(-c3cccc(-c4ccncc4)c3)ccc2c1 28979181 JKPUOZDSUARXRX-UHFFFAOYSA-N 297.357 5.274 0 1 CKAF in-vivo Cc1c(-c2ccc(F)cc2F)[nH]c2ccc(F)c(Cl)c12 587628768 AIYPHLKQCDJVQB-UHFFFAOYSA-N 295.691 5.214 0 1 CKAF Cc1c(-c2cccc(F)c2)[nH]c2ccc(F)c(Cl)c12 587630060 FDUGWGBWNQEUDJ-UHFFFAOYSA-N 277.701 5.075 0 1 CKAF CC[C@H](C)CCCC/C=C\CCCCCCC(=O)O 14592039 DIOQBMNVXMZLDE-LEXSJLIMSA-N 268.441 5.574 0 1 CKAF Cc1ccc([C@H](CNC2CCCCC2)C2CCCCC2)cc1 27749349 DCJOZFOVCPKGHH-OAQYLSRUSA-N 299.502 5.581 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C)c(-c3ccn(C(C)C)n3)c2c1 587642857 PHAZLCWNBSNKTG-CYBMUJFWSA-N 295.430 5.434 0 1 CKAF Cc1ccc(-c2nc(-c3ccc(C)c(C)c3)cs2)c(C)c1 587920422 HPLQJEBHSJHQRH-UHFFFAOYSA-N 293.435 5.711 0 1 CKAF CCC[C@@H](c1ccccc1)[C@@H]1NCCc2c1sc(C)c2C 963015229 AINGWSHRYMRHMF-ROUUACIJSA-N 299.483 5.136 0 1 CKAF CCCCC=CC=CCCCCCCCCCC(=O)OC 2356321249 ASXIALQSZTVPEY-UHFFFAOYSA-N 294.479 5.973 0 1 CKAF CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)C=CO 2356481934 BLUHKGOSFDHHGX-SLFFLAALSA-N 296.539 7.133 0 1 CKAF Fc1ccc(-c2cc(=S)c3ccc(F)cc3o2)cc1 45368089 JDKXGUUVCBWLSB-UHFFFAOYSA-N 274.291 5.107 0 1 CKAF in-vivo CCCCCc1nc2cccc3c2c(c1CCCC)CC3 587212565 BXAOLVXDIMEMLM-UHFFFAOYSA-N 281.443 5.409 0 1 CKAF CCOC(=O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 2356510332 VOYRETIYNBUCAK-MSOLQXFVSA-N 298.511 5.989 0 1 CKAF CC(C)C1=CC2=CC[C@H]3[C@@](C)(CO)CCC[C@]3(C)[C@@H]2CC1 3978639 GQRUHVMVWNKUFW-IYWMVGAKSA-N 288.475 5.114 0 1 CKAF in-man C[C@@H]1Nc2ccc(-c3cccc(Cl)c3)cc2C(C)(C)O1 13439575 APOKJMJRSRBMEF-LLVKDONJSA-N 287.790 5.030 0 1 CKAF CCN(CC)C(=O)/C=C(C)/C=C/C[C@@H](C)CCC=C(C)C 29312495 XDEGDAPMLSUJAE-GPZNFOIDSA-N 291.479 5.130 0 1 CKAF CC(C)=CCC/C(C)=C/CSc1ccccc1C(=O)O 29462563 IUADUOUHBBZOIZ-SDNWHVSQSA-N 290.428 5.170 0 1 CKAF C/C1=C/C[C@H](/C(C)=C\C=C/C(C)(C)O)CC/C(C)=C\CC1 207526846 WHRVEMNVMSIMLA-IJFDBDNDSA-N 288.475 5.733 0 1 CKAF CN1c2ccccc2C(c2ccc(F)cc2)c2ccccc21 1772594386 YVMXRJYSWRYGNP-UHFFFAOYSA-N 289.353 5.087 0 1 CKAF CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](O)CCCCC 26578753 WBWQDCDHKBAYAF-PYAHWKOXSA-N 290.491 6.123 0 1 CKAF CC1=C[C@H](O)[C@@H](CCCCC(C)C)CCC(C)=CCC1 2356385139 SYFFPTUUSYNSBD-OALUTQOASA-N 278.480 5.647 0 1 CKAF CC1=CCC[C@H](C)[C@@H]2CC[C@]3(C)[C@H](O)C=C(CC1)[C@H](C)[C@@H]23 2356385305 WQLGUNHDOLXGMJ-KELLYURESA-N 288.475 5.112 0 1 CKAF CC(C=CC1=C(C)C=CCC1(C)C)=CC=CC(C)=CCO 2356483795 XWCYDHJOKKGVHC-UHFFFAOYSA-N 284.443 5.286 0 1 CKAF CC(C)=CCC[C@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC=C(C)[C@H]2[C@H]31 2356570176 ZPYIBBZFPVTBNG-PYNNRZRQSA-N 272.476 5.997 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@]12O 2356662055 ABBBIIRUFWQHEW-JZCOGDJRSA-N 288.475 5.112 0 1 CKAF CC(C)(C)CCCCCCCCCCCCCC(=O)O 33820237 DYIMLZQLABJBJH-UHFFFAOYSA-N 284.484 6.188 0 1 CKAF CC1=CCC=C(C)CCC[C@@](C)(O)CC[C@@H](C(C)C)C=C1 2356669307 WKQKVJFYCDGSFS-VQTJNVASSA-N 290.491 5.813 0 1 CKAF C/C1=C\[C@@H](O)C/C(C)=C/C[C@]2(C)CC=C(C(C)C)[C@H]2CC1 137140255 DMZHRQKXNJGNTC-VMDDTLNOSA-N 288.475 5.423 0 1 CKAF Cc1ccc(-c2cnc3cc(-c4cccs4)ccn23)cc1 299868434 ZYASXBSMQMJTNJ-UHFFFAOYSA-N 290.391 5.038 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(-c3ccc(F)cc3)c(C)c2c1 587641468 JEDUAIPOOXGRQS-GFCCVEGCSA-N 281.374 5.796 0 1 CKAF CC(C)=CCC/C(C)=C/c1nc2ccc(Cl)c(C)c2[nH]1 587968793 UDORBHVJLUTHJC-ZRDIBKRKSA-N 288.822 5.674 0 1 CKAF CC[C@@](C)(c1ccc(O)cc1)[C@](C)(CC)c1ccc(O)cc1 27903550 PIFZISPDVMDNDN-BGYRXZFFSA-N 298.426 5.133 0 1 CKAF O=C(CC1CCCCC1)Oc1cccc(-c2ccccc2)c1 40379329 VBMZBWIWRKLCHP-UHFFFAOYSA-N 294.394 5.229 0 1 CKAF in-vivo CCCCCC[C@@H](C)CCCCCCCC[C@H](O)CO 102186262 CMLNPCMUDFVTRF-MSOLQXFVSA-N 286.500 5.067 0 1 CKAF C/C1=C\CC[C@@H](C)/C=C/[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CC1 102814317 DPKKEAURYKNYJG-CUDBNEOOSA-N 290.491 5.502 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(-c3cccc(F)c3)c(C)c2c1 587643366 TWJQIAPDSSKDBG-LBPRGKRZSA-N 281.374 5.796 0 1 CKAF CC(C)(C)[C@@H]1CC[C@@H](c2nc3ccc4c(c3[nH]2)CCCC4)C1 587970090 YLDHSXITQODLJW-HUUCEWRRSA-N 296.458 5.372 0 1 CKAF CCCCC/C=C\CCCCCCCCCC(=O)O 118550555 KBXHUPLWJKJJER-SREVYHEPSA-N 268.441 5.718 0 1 CKAF Oc1ccccc1CCc1ccc(C2CCCCC2)cc1 473082291 GZUDIWFDCGPWKI-UHFFFAOYSA-N 280.411 5.225 0 1 CKAF CC(C)=CCC[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587524062 MVTAEASMXZLRAS-HXUWFJFHSA-N 298.426 5.036 0 1 CKAF CC1=CC(C)(C)Nc2cc3c(c(F)c21)-c1ccc(F)cc1C3 24611223 OAAQBXWWSDHOME-UHFFFAOYSA-N 297.348 5.143 0 1 CKAF C[C@H](NC1=NCCCCC1)c1ccc(C2CCCCC2)cc1 39369489 RLUSIADQBKYYRL-INIZCTEOSA-N 298.474 5.357 0 1 CKAF CC=Cc1ccc(Oc2cc(C=CC)ccc2OC)cc1 2356446875 RFRIERZLNQHONF-UHFFFAOYSA-N 280.367 5.554 0 1 CKAF CC1=C(CC[C@H](C)CCO)[C@@]2(C)CCCC(C)(C)[C@H]2CC1 2356542572 XKPWXFGNKDNUCP-QKYXUNIQSA-N 292.507 5.728 0 1 CKAF CCCCC(C)(C)C[C@@H](C)CSCC(=O)C(F)(F)F 13859385 DVMIBQLFVFGHRT-LLVKDONJSA-N 298.414 5.094 0 1 CKAF Cc1ccc2c(c1C(C)C)CC[C@H]1C(C)(C)CCC[C@]21C 109078002 CKZZREIPBTYJEQ-GHTZIAJQSA-N 284.487 6.149 0 1 CKAF Cc1ccc2ccccc2c1-c1nc2ccc(C)c(C)c2[nH]1 586883538 JVTDYEFFLWUWLX-UHFFFAOYSA-N 286.378 5.308 0 1 CKAF CC1=C[C@H](O)CC(C)=CCC2=CC[C@@H](C(C)C)[C@]2(C)CC1 2356312817 MBNPQTSGPKULRQ-HSALFYBXSA-N 288.475 5.423 0 1 CKAF CC1=CC[C@@]23C[C@H]1C[C@@H]2CC[C@H]1C(C)(C)CC(=O)C[C@]13C 2356381146 BCLFWSYURRBECE-IBMXSDLOSA-N 286.459 5.154 0 1 CKAF CC(C)C[C@@H]1CCC[C@@H]([C@H](C)c2ccc(C=O)cc2)C1 2356604143 UXTQTJHZZTYWIW-HHXXYDBFSA-N 272.432 5.455 0 1 CKAF CCC1(CC)C(=O)Nc2ccc(-c3cccc(Cl)c3)cc21 13860658 ICCTYUVQUOHWGU-UHFFFAOYSA-N 299.801 5.017 0 1 CKAF C/C1=C\CC/C(C)=C/C[C@]2(C)CC[C@H](C(C)(C)O)/C2=C/C1 137053670 LIDNYEAQLIMSSU-VJVRJZRTSA-N 288.475 5.567 0 1 CKAF O=C(CCC1CCCC1)c1coc2ccc(Cl)cc12 587275747 FLDHLOJSXVTEAO-UHFFFAOYSA-N 276.763 5.239 0 1 CKAF Cc1cc(Cl)cc2c(-c3cccnc3)c(C(C)C)[nH]c12 587626617 TZFGNUMCNLAPSY-UHFFFAOYSA-N 284.790 5.315 0 1 CKAF CCCC/C=C\c1nc2cccc(C(C)(C)C)c2[nH]1 587965945 QROMOQJIMVNEPR-WQLSENKSSA-N 256.393 5.064 0 1 CKAF CC(C)=CCC=C1C[C@H](C)[C@H]2CO[C@@H](c3ccccc3)[C@H]1C2 2356490636 QAEBXDDJNWIKAK-CZGNIMDHSA-N 296.454 5.703 0 1 CKAF CC[C@H](C)CC/C=C/C/C=C/CCCCCCCC(=O)O 14592559 DHIGOOLAUAATJD-LKGIGDACSA-N 294.479 6.131 0 1 CKAF Fc1ccc(-c2[nH]c3ccccc3c2-c2ccncc2)cc1 26995204 DSXMLEKHSDXUTG-UHFFFAOYSA-N 288.325 5.036 0 1 CKAF Cc1ccc2c(c1)[nH]c1cc(-c3ccccc3)ccc12 53299023 DYJGFEIXGBSTTF-UHFFFAOYSA-N 257.336 5.297 0 1 CKAF C=C/C=C/C=C\CCCCCCCCCCOC(C)=O 59725344 LSRIOUSPMIDHBL-DEQVHDEQSA-N 278.436 5.359 0 1 CKAF CC1=C2C[C@]3(C)C(=CC[C@H]3C(C)C)CC[C@H](C)[C@H]2CC1 95635724 USSUVFXOPIVVBV-LDRHYZDKSA-N 272.476 6.142 0 1 CKAF in-vitro C=C(c1ccc(OC)cc1)c1cc(C)cc2ccccc12 1772645698 DBNFLZAGLUSXCU-UHFFFAOYSA-N 274.363 5.218 0 1 CKAF C=CC(C)=CC[C@@H]1C(CO)=CC[C@@H]2C(C)(C)CCC[C@@]12C 2356680401 HVPMHEDWSXRPRS-GGPKGHCWSA-N 288.475 5.280 0 1 CKAF CCC/C=C/CC/C=C/CCCCCCCCC(=O)O 33822127 BLVGMDACRQJPKY-KQWYESAVSA-N 280.452 5.885 0 1 CKAF O=C(O)CCCCCCCCCCCCC1CCCCC1 102184780 JBTBXKNLITZKLW-UHFFFAOYSA-N 296.495 6.333 0 1 CKAF CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC(C)C 149198286 GJJMHHPUOXKXLF-OUBUNXTGSA-N 280.521 6.547 0 1 CKAF C[C@@H]1CCC2=C3C[C@]4(C)CCC(C)(C)[C@@H]4[C@@H]3CC[C@@]21C 2356854271 RNFNEBCHHXUETQ-AQFYNRDTSA-N 272.476 5.975 0 1 CKAF CC(C)C1=CC2=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@@H]2CC1 13301932 HBBTYTJZIKTLAK-DOADOZAASA-N 288.475 5.112 0 1 CKAF S=c1cc(-c2cccc3ccccc23)ss1 216678513 SUJMOBWVEJCUPC-UHFFFAOYSA-N 260.408 5.359 0 1 CKAF CC/C=C/C/C=C/C/C=C\CCCCCCC(=O)OCC 238789179 NGCPXVOCQWPSJA-OMKQVKJBSA-N 292.463 5.749 0 1 CKAF CCC(C)(C)c1ccc(-c2nc3c(Cl)cccc3[nH]2)cc1 586881493 MTRXTQJDWGGWDL-UHFFFAOYSA-N 298.817 5.571 0 1 CKAF CCCCCC=CC=COC=CCCCCCCC(=O)O 2356340100 HHZKKFXQEIBVEV-UHFFFAOYSA-N 294.435 5.592 0 1 CKAF CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@@H](C)O 146417091 KDDUWYKXAGXUSS-VYSKZKNXSA-N 296.520 5.520 0 1 CKAF CC1=CCC=C(C)[C@@H]2CC[C@@](C)(O)[C@@H]2C=C(C(C)C)CC1 2356541336 RSROJEDRSDCQOW-XUVXKRRUSA-N 288.475 5.423 0 1 CKAF Cc1ccc2nc(-c3ccco3)c(CC3CCCCC3)n2c1 72137989 YQZAVGDZLIENPX-UHFFFAOYSA-N 294.398 5.026 0 3 CKAF CCCCNC1(c2cc3ccccc3s2)CCCCC1 13732119 VQNGZSCTEVDVAL-UHFFFAOYSA-N 287.472 5.450 0 1 CKAF Clc1cccc(/C=C/c2ccc(Cl)cc2Cl)c1 103293607 YUPUIJFLXQRPAQ-SNAWJCMRSA-N 283.585 5.817 0 1 CKAF C/C1=C/C[C@H](/C(C)=C\C=C/C(C)(C)O)CC/C(C)=C/CC1 207526805 WHRVEMNVMSIMLA-ILBXATGYSA-N 288.475 5.733 0 1 CKAF CC=CC(C)=C[C@@H](C)C(=O)CC[C@@H](C)CC(C)C 2356501173 PZUINMYOGJLKPQ-HZPDHXFCSA-N 250.426 5.176 0 1 CKAF CC1=CC[C@H]2CCC(C)=C(CCC(C)=CCC1)C2(C)C 2356516933 PPHTWNLAMYYUHE-SFHVURJKSA-N 272.476 6.596 0 1 CKAF CCCCC/C=C/CC/C=C/CCCCCCC(=O)O 5820011 FVIFMUSFIUXENC-MVQNEBOGSA-N 280.452 5.885 0 1 CKAF CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(C)cc1-3 13490443 HMUFHZZKXUITHF-UHFFFAOYSA-N 291.394 5.162 0 1 CKAF CC[C@H](C)CCCCCCCCCCCOC(C)=O 14593444 SFSSSWKTUWDGQW-INIZCTEOSA-N 270.457 5.497 0 1 CKAF CC(C)(C)C12C3(C(C)(C)C)C1(C(C)(C)C)C23C(C)(C)C 64624214 XMHGFBLEMNQVKR-UHFFFAOYSA-N 276.508 6.157 0 1 CKAF in-vitro CCCCC[C@H]1CCC[C@H]([C@@H](C)c2ccc(C=O)cc2)C1 85547971 RJAVBQKZWWOAOJ-ZWOKBUDYSA-N 286.459 5.989 0 1 CKAF biogenic,in-vitro O=C(O)CCCCCCC/C=C\C/C=C\CCCCCF 90558803 XVXSJURWEJNUMY-PQZOIKATSA-N 298.442 5.834 0 1 CKAF CCC1=Nc2ccccc2C[C@@H](c2ccc(Cl)cc2)N1C 101277269 VVFRZRBJMKYQAF-KRWDZBQOSA-N 298.817 5.009 0 1 CKAF CCCc1c(-c2ccccn2)[nH]c2ccc([C@H](C)CC)cc12 587644224 QQUCUMHULCIMEH-CQSZACIVSA-N 292.426 5.696 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C)c(-c3cccc(OC)n3)c2c1 587644139 NXEHUZDLLAOHGI-GFCCVEGCSA-N 294.398 5.060 0 1 CKAF Cc1cc(C)cc(-c2cccc3oc4ccccc4c23)c1 1772597380 HEZVBMPGBOZPAG-UHFFFAOYSA-N 272.347 5.870 0 1 CKAF Clc1ccc2[nH]c3c(c2c1)S[C@H](c1ccccc1)C3 43060299 FPSHWEPJPXFGIL-HNNXBMFYSA-N 285.799 5.211 0 1 CKAF CCCC/C=C\CCCCCCCCCCCCCCO 59724992 YFYDQSFDJVMUOJ-WAYWQWQTSA-N 296.539 6.796 0 1 CKAF CC(C)c1ccc(C(=O)c2coc3ccc(Cl)cc23)cc1 587278472 OCCXORVYCDTYST-UHFFFAOYSA-N 298.769 5.441 0 1 CKAF O=C1CC2(CCCCCCC2)Oc2c1ccc1c2CCCC1 587526050 QHDJGCPTRHPIFK-UHFFFAOYSA-N 298.426 5.014 0 1 CKAF CC1=CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356322682 XLIKQOJPSHZPTD-XVAUXIKLSA-N 286.459 5.154 0 1 CKAF CCCC=CCCC=CCCC=CCC=CCC(=O)O 2356461693 QAECBHSTFKKNOF-UHFFFAOYSA-N 276.420 5.437 0 1 CKAF CCCCC=CCC=CCCCCCCC=CC(=O)OC 2356551621 MFIVUFNLVOZACO-UHFFFAOYSA-N 292.463 5.749 0 1 CKAF CC1=C\C/C=C(\C)CC[C@H]2C(C)(C)[C@@H](\C=C/1)CC[C@]2(C)O 101826790 DQIFKVCQNNEBEN-UDYFHPACSA-N 288.475 5.423 0 1 CKAF CC/C=C\C/C=C\CCO[C@@H]1CC[C@H](CCCCC)O1 238776759 NOWSFOHDHMDSDK-ANWQCZHASA-N 280.452 5.391 0 1 CKAF CC1=CC[C@H](/C(C)=C/C/C=C(\C)CC/C=C(\C)CO)CC1 238778807 NSLHDVFOQKQVIC-AXIKSSGVSA-N 288.475 5.734 0 1 CKAF CC1=C([C@@H](O)Cc2ccc(C(C)C)cc2)C(C)(C)CCC1 1857634646 OOUBOODTFIIVAT-SFHVURJKSA-N 286.459 5.240 0 1 CKAF Fc1ccc(-c2ccc3cc(-c4cccnc4)ccc3c2)cc1 28979137 PZXPGLIVGHHVNH-UHFFFAOYSA-N 299.348 5.708 0 1 CKAF CCCC/C=C/C=C\C=C/CCCCCCCC(=O)OC 111347719 KOJYENXGDXRGDK-VOXLRYPYSA-N 292.463 5.749 0 1 CKAF CCCC/C=C/C=C/c1nc2ccccc2n2cccc12 169340789 APVLVWAFCZTKPP-LCAICKDSSA-N 276.383 5.247 0 1 CKAF CCCCC/C=C\C/C=C\CCCC[C@@H]1CCC(=O)O1 238732347 XHXKILDGHUJLNF-SVCKQPKZSA-N 278.436 5.335 0 1 CKAF Cc1[nH]c2cccc(F)c2c1CSc1ccc(F)cc1 587634775 QVGDLRWQQJICDU-UHFFFAOYSA-N 289.350 5.047 0 1 CKAF CCCc1c(C(F)(F)F)[nH]c2ccc([C@H](C)CC)cc12 587642696 URXCPKOROOKABZ-SNVBAGLBSA-N 283.337 5.653 0 1 CKAF CCCCCc1ccc(Cc2ccc(CCCCC)o2)o1 2356537907 KWXAJQOUCLOVRY-UHFFFAOYSA-N 288.431 5.929 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C(F)(F)F)c(C)c2c1 587643303 ZOTJVOQRUKALDB-MRVPVSSYSA-N 255.283 5.009 0 1 CKAF CCC[C@@H](c1nc2cccc(C(F)(F)F)c2[nH]1)C(C)C 587955480 PMFGECARCXTNFV-SNVBAGLBSA-N 284.325 5.121 0 1 CKAF CCCCC=CCCCCCCC=CCCCC(=O)O 2356541332 JBHNGBCIVVWDCA-UHFFFAOYSA-N 280.452 5.885 0 1 CKAF CCCCCC=CCCO[C@H]1CC[C@@H](CCCCC)O1 2356655655 JVLXLSOXUZLODI-QZTJIDSGSA-N 282.468 5.615 0 1 CKAF CC1=C[C@@H](c2occc2C)C[C@@](C)(/C=C/c2occc2C)C1 13451975 ZZKYIXZFKUGPRI-IFKDRHBRSA-N 296.410 6.033 0 1 CKAF CCCCC/C=C/CCC/C=C/CCCCCC(=O)O 33822136 HHCDDEIDPPGDBH-PHFMIZANSA-N 280.452 5.885 0 1 CKAF CCCCCC[C@@H](C)CCCCC[C@@H](C)CCCC 59105110 SHRABZPQLACWEN-RBUKOAKNSA-N 268.529 7.370 0 1 CKAF Cc1ccc(C)c(Cc2nc(-c3ccc(F)cc3)cs2)c1 587922962 KFVZQGMNXQOQEU-UHFFFAOYSA-N 297.398 5.157 0 1 CKAF CC=CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 2356330947 DNHXFQYCCAWEQM-ROUUACIJSA-N 252.486 6.612 0 1 CKAF Cc1ccc2c(c1)[C@@H]1CC[C@H](C(C)C)[C@H]1CC[C@H]2C 2356460625 DDVLXMNEPBBSDH-JOCBIADPSA-N 256.433 5.658 0 1 CKAF CC1=CCC2=C(C(C)C)CC[C@]2(C)C[C@H]2[C@@H]1CC[C@H]2C 2356545666 MYDLOFPLBYJMQD-DLVXIWMQSA-N 272.476 6.142 0 1 CKAF CC1=CC[C@]2(C)CC=C(C(C)(C)O)[C@H]2CCC(C)=CCC1 299808991 FSJNSCXEWKRPRT-UYAOXDASSA-N 288.475 5.567 0 1 CKAF CC(C)c1c(-c2ccccn2)[nH]c2ccc(F)c(Cl)c12 587631722 JUPSDAAWNGQOCA-UHFFFAOYSA-N 288.753 5.146 0 1 CKAF CC[C@H](C)c1ccc2[nH]c(C(C)C)c(-c3cccnc3)c2c1 587643206 BUHXDTUWEHJMTK-AWEZNQCLSA-N 292.426 5.867 0 1 CKAF CC(=CCO)CC[C@@H]1[C@H](C)CC[C@@H]2C(C)(C)CCC[C@]12C 2356302395 ULYORUOZDMSXIJ-SOAMZJECSA-N 292.507 5.584 0 1 CKAF CCC=CCC=CCC=CCCCc1cc(O)cc(O)c1 2356595009 PJZTWRCGUYZVDV-UHFFFAOYSA-N 286.415 5.279 0 1 CKAF CC[C@@H]1C=Cc2ccccc2[C@H]1CCNCc1ccccc1 13801930 KALAYTDAUFXMQW-NQIIRXRSSA-N 291.438 5.003 0 1 CKAF CC1(C)CCC[C@]2(C)[C@H]3CC[C@@H]4C[C@@]3(CC[C@H]12)C[C@@]4(C)O 95636037 FZSRMADKTOBCNT-NUBKVZTMSA-N 290.491 5.170 0 1 CKAF in-vitro C[C@@H]1CC[C@@]2(C)C=CCC[C@@H]2[C@@]1(C)/C=C\c1ccoc1 101219723 IFZUZCSOFBZZPX-SWHUBPJYSA-N 270.416 5.702 0 1 CKAF C/C1=C/[C@@H](O)C/C(C)=C/C[C@]2(C)CCC(C(C)C)=C2CC1 169297053 JMABOHOFIQCYCW-UZXXZBOFSA-N 288.475 5.567 0 1 CKAF CSCCCSC1=CCCCCCCCCCC1 254133151 LBZHNGTYOBITGJ-UHFFFAOYSA-N 286.550 6.271 0 1 CKAF CC[C@H](C)CC[C@@H]1[C@H](C)CC[C@H]2C(C)(C)CCC[C@]21C 263637220 LEWJAHURGICVRE-JAYZULETSA-N 278.524 6.691 0 1 CKAF CC[C@H](c1cc(O)ccc1C)[C@@H](CC)c1cc(O)ccc1C 27655573 FCOAABPFTBCPDG-HDICACEKSA-N 298.426 5.402 0 1 CKAF C/C=C\C=C/CCCCCCCCCCCCC(=O)OC 35964274 ZILRQSBQUHWCBR-OUPQRBNQSA-N 294.479 5.973 0 1 CKAF CC1=CC=C(C(C)C)CCC(C)=C[C@H](O)CC(C)=CCC1 299806144 KVHBSIOULHEOHZ-HXUWFJFHSA-N 288.475 5.733 0 1 CKAF O=C(O)CCCCC=CCCCCCC[C@H]1C=CCC1 2356696863 XADKGDBMULSEAC-KRWDZBQOSA-N 278.436 5.494 0 1 CKAF CC(C)[C@H](c1ccc(O)cc1)[C@H](c1ccc(O)cc1)C(C)C 29406696 HINZZGGSKAFZOP-BGYRXZFFSA-N 298.426 5.277 0 1 CKAF Cc1ccc(-c2cc(=S)c3ccc(F)cc3o2)cc1 45368440 SJJJFWHFSTWMGP-UHFFFAOYSA-N 270.328 5.277 0 1 CKAF in-vivo Clc1ccc2c(c1)C=C(/C=C/C=C/c1ccccc1)CO2 64485686 JVMROZKAAVQOAF-KBXRYBNXSA-N 294.781 5.385 0 1 CKAF CCC(=O)CCCCC/C=C\CCCCCCCC(=O)O 64539447 ZWZXISIBMUDZLV-HYXAFXHYSA-N 296.451 5.288 0 1 CKAF CC1=C/C/C=C(\C)CC/C=C(/C)CC[C@](O)(C(C)C)/C=C\1 195346515 POAOITUJCBBZJW-NAKRDZCDSA-N 288.475 5.733 0 1 CKAF CCCCC1CCC(c2nc3cccc(OC)c3[nH]2)CC1 586884528 OLVXLTBTLAGVHD-UHFFFAOYSA-N 286.419 5.036 0 1 CKAF C/C1=C/[C@@H](O)[C@H](C(C)C)CC/C(C)=C\CC/C(C)=C/CC1 169363011 HVZNIISBCURSMR-KRBMPELDSA-N 290.491 5.813 0 1 CKAF CCc1ccc2nc([C@@H](C)SCc3ccccc3)[nH]c2c1 586964097 URMLMTFSYYKHNF-CYBMUJFWSA-N 296.439 5.120 0 1 CKAF Cc1c(-c2cc(F)ccc2F)[nH]c2ccc(F)c(Cl)c12 587629371 MUQOCGPGGAOIGJ-UHFFFAOYSA-N 295.691 5.214 0 1 CKAF O=C(c1ccc(Cl)s1)c1coc2ccc(Cl)cc12 587278350 FRYKUKCIQBTTJR-UHFFFAOYSA-N 297.162 5.032 0 1 CKAF CC[C@@H](C)c1ccc2[nH]c(C)c(-c3ccccc3Cl)c2c1 587641173 KZXGVSMTHXHQLL-GFCCVEGCSA-N 297.829 6.310 0 1 CKAF Fc1ccccc1-c1nc(-c2cccc(Cl)c2)cs1 587921488 ZCPQIZQHFLYTJT-UHFFFAOYSA-N 289.762 5.270 0 1 CKAF CC(=O)CC[C@@H]1[C@H](C)CC[C@@H]2C(C)(C)CCC[C@@]12C 2356412863 FARHQFNHHZCLPI-IIVZCXTMSA-N 264.453 5.234 0 1 CKAF CC(C)=CCC[C@]1(C)[C@@H]2C=C(C)CCC=C(C)CC[C@@H]21 2356481308 KYKXKNMWODEXOJ-ZCNNSNEGSA-N 272.476 6.452 0 1 CKAF CC(C)=CCCc1ccc(C=O)c(-c2ccccc2)c1 40977162 IUZNBLQXSBTQNU-UHFFFAOYSA-N 264.368 5.065 0 1 CKAF C[C@H]1C[C@@]23CC[C@H]4[C@@H](CCC4(C)C)[C@@H](C)[C@@H]2CC[C@@H]1C3 64624226 OPCBUBFCCPXFES-NPMIKPEISA-N 274.492 5.911 0 1 CKAF in-vitro CC1=C[C@@]23CC[C@H]4C(C)(C)CCC[C@@]4(C)[C@H]2CC[C@@H]1C3 221516025 DQUHDYWUEKWRLN-JEIKXUOUSA-N 272.476 5.975 0 1 CKAF CC=C(C)C=CC[C@H](C)CCC[C@H](C)CCCC(C)C 2356563292 VQQYVFHLBANXKS-UXHICEINSA-N 278.524 7.168 0 1 CKAF CCC/C=C\C/C=C/C=C\CCCCCCCC(=O)O 34997277 STPHBDZEVRWTQO-IEQSJTAGSA-N 278.436 5.661 0 1 CKAF in-vitro CCCc1onc(-c2ccc(Cl)o2)c1-c1ccccc1 103269983 APYXCIXSQHKHRL-UHFFFAOYSA-N 287.746 5.208 0 1 CKAF CC1=C(/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1 238743716 YDLAGEZWALZWQA-FAIYGJBGSA-N 274.404 5.046 0 1 CKAF CCC[C@H](c1nc2cc(Cl)cc(Cl)c2[nH]1)C(C)C 587954885 HGOQXYHGUWZYJR-JTQLQIEISA-N 285.218 5.409 0 1 CKAF CCCCCC=CCC=CCCCC[C@@H]1CCC(=O)O1 2356618530 XHXKILDGHUJLNF-QGZVFWFLSA-N 278.436 5.335 0 1 CKAF Cc1ccccc1-c1cc2c(c3c1ccn3C)[C@H]1CC[C@H]2O1 101870518 YRNZWFASQIWELG-QZTJIDSGSA-N 289.378 5.060 0 3 CKAF CC1=C(CCCCO)[C@@]2(C)CCCC(C)(C)[C@H]2CC1 15121446 FNSKSLNGIWWXGL-SJLPKXTDSA-N 264.453 5.092 0 1 CKAF CC(C)(C)c1cccc(-c2cc3c4c(cccc4n2)CC3)c1 587214383 TYAQATIHCKIDSS-UHFFFAOYSA-N 287.406 5.298 0 1 CKAF C[C@@H]1CCC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@]12C 2356675967 JAQCKRGOHDLTRL-RTYCURFASA-N 262.481 6.055 0 1 CKAF CCCCCC(=O)CC/C=C\CCCCCCCC(=O)O 33953964 LDYZTLZOFONHNA-CLFYSBASSA-N 296.451 5.288 0 1 CKAF CN([C@@H]1CCCc2ccccc21)[C@@H]1CCCc2ccccc21 45245030 NVIYTGGIJXHYHM-NHCUHLMSSA-N 291.438 5.073 0 1 CKAF Cc1ccc(-c2nc3ccc(Cl)cc3c(=S)o2)cc1 64499252 HEPGOTZUBQEFGH-UHFFFAOYSA-N 287.771 5.186 0 1 CKAF C=C/C(C)=C/C[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 114056684 ZAZVCYBIABTSJR-AYIYKEKZSA-N 290.491 5.502 0 1 CKAF biogenic CCCCC/C=C\C/C=C(/O)CCCCCCCC(=O)O 164754435 JDOLBVXUTAGQDQ-LZOINSICSA-N 296.451 5.770 0 1 CKAF CC[C@H](C)CC/C=C/C/C=C\CC/C=C\CCCC(=O)O 238787580 CBDCJUVYPOLINT-ONEXLWKSSA-N 292.463 5.907 0 1 CKAF CCCCC[C@H]1C=C[C@@H](CCCCCCC(=O)O)CC1 2356358019 WQKPSJAENANRCM-DLBZAZTESA-N 280.452 5.574 0 1 CKAF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C)CC(=O)[C@@H](C)CC[C@@H]12 2356569927 UGBNGEGMTBRTSC-CGBFIWBNSA-N 288.475 5.711 0 1 CKAF CC[C@H](C)CCCCCCCCC[C@@H](C)CCC(=O)O 33820191 BVGAZFZXQVVCMI-DLBZAZTESA-N 284.484 6.044 0 1 CKAF Clc1ccccc1[C@@H]1Cc2[nH]c3ccccc3c2S1 43120404 NZODPMFIVMVOSC-HNNXBMFYSA-N 285.799 5.211 0 1 CKAF CCC[C@H](c1nc2cccc(C(F)(F)F)c2[nH]1)C(C)C 587955478 PMFGECARCXTNFV-JTQLQIEISA-N 284.325 5.121 0 1 CKAF Cc1ccccc1C(C)(C)c1nc2cc(Cl)cc(C)c2[nH]1 587956184 YZYSJSNDJZDXND-UHFFFAOYSA-N 298.817 5.159 0 1 CKAF CC(C)=CCCC(C)=CCC(=O)C[C@@H](C)CCC=C(C)C 2356481320 LVZLAARESFDIRD-IBGZPJMESA-N 290.491 6.411 0 1 CKAF CCCCC=CCCCCCCCCCOC(C)=O 2356507609 YOMFMRKXKXJWJM-UHFFFAOYSA-N 268.441 5.417 0 1 CKAF CC(=O)CCC=C(C)CCC[C@@H](C)CC(=O)CC(C)C 2356564378 MOXYLPQLRNVREI-MRXNPFEDSA-N 280.452 5.114 0 1 CKAF C=CC(C)=CC[C@H](C)C=C(C)C=C(C)C=CC=CC(=O)O 2356621220 SKOXKKRJJGFOTR-KRWDZBQOSA-N 286.415 5.235 0 1 CKAF FC(F)(F)c1cccc(-c2c[nH]c(C3CCCCC3)n2)c1 13560646 AGUDQAGJEVFOJY-UHFFFAOYSA-N 294.320 5.143 0 1 CKAF C/C1=C/[C@@H](O)[C@H](C(C)C)CC/C(C)=C/CC/C(C)=C/CC1 195377891 HVZNIISBCURSMR-NMUPOIETSA-N 290.491 5.813 0 1 CKAF CCCCC/C=C/C/C=C/CCCCCCC(=O)OC 238757215 SBACPAUMKIVWMJ-ZDVGBALWSA-N 280.452 5.583 0 1 CKAF CC(C)(C)c1ccc2c(-c3ccc4c(c3)OCO4)coc2c1 1857548597 PHZVLCYZMZYZQH-UHFFFAOYSA-N 294.350 5.126 0 1 CKAF CC(C)=C1C=C2CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1 59065959 MRRHSEMHYVQUFK-NLWGTHIKSA-N 272.476 6.286 0 1 CKAF in-vitro CC1=C/C/C=C(\C)CC/C=C(\C)CC[C@H](C(C)C)/C=C\1 100405087 DMHADBQKVWXPPM-NRNRZRNLSA-N 272.476 6.618 0 1 CKAF biogenic,in-vitro Cc1[nH]c2cc(F)ccc2c1-c1ccc(Cl)cc1Cl 587632439 BWZCHSYFMPFCES-UHFFFAOYSA-N 294.156 5.589 0 1 CKAF Fc1ccc(-c2csc(C3CCCCC3)n2)cc1F 587922083 JUBRPGQUUFDONK-UHFFFAOYSA-N 279.355 5.136 0 1 CKAF C/C(=C/c1nc2cccc(Cl)c2[nH]1)C1CCCCC1 587967235 IWWTXGVTUZTRBT-KHPPLWFESA-N 274.795 5.200 0 1 CKAF C/C=C/C/C=C/CC/C=C\CCCCCCCC(=O)O 238779280 URICKULZPCAYSQ-NFPCNOORSA-N 278.436 5.661 0 1 CKAF Oc1ccc(CNc2ccc(C3CCCCC3)cc2)cc1 473081091 ABONTKRUZYTIRE-UHFFFAOYSA-N 281.399 5.052 0 1 CKAF CC(=O)CCCCCCCC=CCCCC(C)C 2356662621 ZNCWHUGBBDLPLE-UHFFFAOYSA-N 252.442 5.689 0 1 CKAF C[C@@H]1CC=C[C@](C)([C@@H]2CCC[C@H](Cc3cccc(O)c3)C2)C1 2356702521 HNAGDJPHWBGALD-ZJSJBZJDSA-N 298.470 5.734 0 1 CKAF CC1(C)CCC(Cc2nc3cc(Cl)cc(F)c3[nH]2)CC1 587962492 JSTFFRXJUTVHTB-UHFFFAOYSA-N 294.801 5.114 0 1 CKAF Cc1ccc(-c2csc(-c3ccc(C)c(F)c3)n2)cc1C 587920774 MLKHZTMFBIUYPB-UHFFFAOYSA-N 297.398 5.541 0 1 CKAF CC1=C[C@H](O)[C@H](CCCCC(C)C)CCC(C)=CCC1 2356385138 SYFFPTUUSYNSBD-MOPGFXCFSA-N 278.480 5.647 0 1 CKAF CC1=CC[C@@H]2[C@H](C1)[C@@H]1CC[C@H](C(C)C)[C@]1(C)CC[C@]2(C)O 2356527792 NGOAARVMNRCZEX-NADOGSGZSA-N 290.491 5.192 0 1 CKAF CCC=CCC=CCC=CCC=CCC=CCCC 2356630894 IOOIMZXQBJSUDS-UHFFFAOYSA-N 258.449 6.538 0 1 CKAF CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@](C)(CO)CCC[C@@]21C 28337788 ATXOJGDLDDNANZ-LTFPLMDUSA-N 294.523 5.664 0 1 CKAF Clc1cc(/C=C/c2ccccc2)nc2ccccc12 45336940 BUHAFKVIZOHVJG-ZHACJKMWSA-N 265.743 5.059 0 1 CKAF Cc1ccc(-c2cc(C(C)(C)C)cc(C(C)C)c2CO)cc1 73295308 BDAIQJBPEMJZLQ-UHFFFAOYSA-N 296.454 5.575 0 1 CKAF CC=CCC[C@H](C)CCC[C@H](C)CCCC(C)C 2356330948 DNHXFQYCCAWEQM-ZWKOTPCHSA-N 252.486 6.612 0 1 CKAF CC=C(C)C=C[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 2356480491 FUOYNUQYIXMTMU-LCLWPZTBSA-N 290.491 5.502 0 1 CKAF CC1=CC[C@@H]2[C@H](C1)[C@@H]1CC[C@H](C(C)C)[C@@]1(C)CC[C@]2(C)O 2356527791 NGOAARVMNRCZEX-FFDFYAMSSA-N 290.491 5.192 0 1 CKAF FC(F)(F)c1ccccc1-c1cccc(-c2cocn2)c1 58581084 SRZDIBWHWBVAAW-UHFFFAOYSA-N 289.256 5.027 0 1 CKAF in-vivo C1=C([C@@H]2CCCc3c2nc2cccc4c2c3CC4)CCCC1 587215473 OTXLALBNSDWMLG-INIZCTEOSA-N 289.422 5.254 0 1 CKAF