smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1c(CCl)[nH]c2ccc(F)c(Cl)c12 587628627 OXVYGQWRHWVHKH-UHFFFAOYSA-N 232.085 4.008 50 1 BIGF C=C1CCCC(C)(C)[C@@H]1C=CC(C)=CC=O 2356549278 XELHZCLRZUTGII-CQSZACIVSA-N 218.340 4.070 50 1 BIGF Cc1[nH]c2c(C)cc(Cl)cc2c1CCCl 587623980 VELOSRGDBXALNW-UHFFFAOYSA-N 242.149 4.219 50 1 BIGF C=C1CCC=C(C)CC[C@@H]2[C@@H]([C@@H]1OO)C2(C)C 2356558909 PSQPIEFJWFLEMU-HZSPNIEDSA-N 236.355 4.193 50 1 BIGF C=C1CC[C@@H](C)C(C)(C)[C@H]1CC=C(C)C=O 2356692974 RPZAZSFFYAYDLY-KGLIPLIRSA-N 220.356 4.150 50 1 BIGF CC(C)=CCC[C@H](C)[C@H]1C[C@H]2OO[C@@H]1C=C2C 96085424 LJPSCRDRIZSODI-ZGKBOVNRSA-N 236.355 4.034 50 1 BIGF in-vitro CC1=C[C@]2(CC1)[C@H](C)CC[C@H](C(C)C)[C@H]2N=C=O 2356786237 ZMUDPWLQWGWGDJ-KLHDSHLOSA-N 247.382 4.119 50 1 BIGF C[C@H]1SS[C@@H](Cc2ccccc2)S1 13437641 XYPYOUQJSLOVGX-SCZZXKLOSA-N 228.407 4.029 50 1 BIGF biogenic O=C/C=C/c1ccc(/C=C/c2ccccc2)cc1 36376349 BVUBUZIAMHELRM-VCABWLAWSA-N 234.298 4.069 50 1 BIGF CC[C@H](SC)SS/C=C\CSC 238766232 DZJRUOMRYXTKNL-GRKOMRHMSA-N 240.484 4.344 50 1 BIGF C=C(C=O)[C@@H]1CC[C@@]2(C)CCCC(C)=C2C1 15206956 ISTFUJWTQAMRGA-UKRRQHHQSA-N 218.340 4.048 50 1 BIGF biogenic C=C(C)[C@@H](Cl)C[C@@H](Cl)C(C)=CCCl 2356460587 BNWJEEWYKQWKBV-VHSXEESVSA-N 241.589 4.353 50 1 BIGF C=C1CC[C@H](C)C(C)(C)[C@@H]1CC=C(C)C=O 2356692975 RPZAZSFFYAYDLY-UONOGXRCSA-N 220.356 4.150 50 1 BIGF C=C1C=C[C@@H]([C@@H](C)CCC=C(C)C=O)CC1 2356448612 JQUCEOXOHOBHNZ-LSDHHAIUSA-N 218.340 4.070 50 1 BIGF CC1(C)CCCC2=CC=C(C=O)CC[C@]21C 221082384 GEVZSGXGBXZJCU-OAHLLOKOSA-N 218.340 4.048 50 1 BIGF CC(C)C[C@H]1C[C@@H](Cl)C[C@@H](CC(C)C)O1 102184141 KCQFXUJAXXUFSU-CLLJXQQHSA-N 232.795 4.234 50 1 BIGF CC[C@@H]1C[C@@H]2C[C@]2(C)[C@]1(C)CCC=C(C)C=O 2356507001 NWYRRXBYHIIGGM-FPCVCCKLSA-N 234.383 4.374 50 1 BIGF CC1=C[C@@H]2[C@H](C(C)C)CC[C@H](N=C=S)[C@@H]2CC1 2356734131 SRSJIQPIKVIXCH-YJNKXOJESA-N 249.423 4.496 50 1 BIGF C=C1C[C@](C)(C=CCl)[C@H](Cl)C[C@@H]1Cl 2356641556 UIGKAXNXTQIYIW-AEJSXWLSSA-N 239.573 4.310 50 1 BIGF C=C1CCC[C@]2(C)CC[C@H](C(C)C)[C@@H](N=C=O)[C@H]12 2356652324 WPVDXORCCXLRED-QKPAOTATSA-N 247.382 4.119 50 1 BIGF C=C1C[C@@](C)(Cl)[C@@H](Cl)C[C@@H]1/C=C/Cl 1567776 VBPRIDXMLSACHK-ZSRXNTIOSA-N 239.573 4.310 50 1 BIGF C[C@]1(/C=C/Cl)CC(CCl)=CC[C@H]1Cl 85887320 IUCXTUZTSNPUOS-CFUOYWMPSA-N 239.573 4.312 50 1 BIGF CC1=C(C=O)[C@@]2(C)CCCC(C)(C)[C@H]2CC1 146111698 KWBNRDAHFQKGDV-UKRRQHHQSA-N 220.356 4.128 50 1 BIGF CC(C)c1c(CCl)[nH]c2cc(F)ccc12 587632628 MVMYQYSJAJCYHD-UHFFFAOYSA-N 225.694 4.169 50 1 BIGF CC(C)C1=C2CCC(C=O)=CC[C@@]2(C)CC1 13431966 DUKANLAALCEHLW-HNNXBMFYSA-N 218.340 4.048 50 1 BIGF biogenic C=C/C(C)=C\C/C=C(\C)CC/C=C(/C)C=O 15213128 PFSTYGCNVAVZBK-KVDYQJCMSA-N 218.340 4.381 50 1 BIGF endogenous,in-man C=C(C)[C@@H](Cl)C[C@H](Cl)C(C)=CCCl 2356460586 BNWJEEWYKQWKBV-UWVGGRQHSA-N 241.589 4.353 50 1 BIGF C=C1C[C@@](C)(/C=C/Cl)[C@@H](Cl)C[C@@H]1Cl 85776400 UIGKAXNXTQIYIW-ZSRXNTIOSA-N 239.573 4.310 50 1 BIGF CC[C@@H](C)SSc1ccccc1[N+](=O)[O-] 40864007 CYCCSKIFVSDDGS-MRVPVSSYSA-N 243.353 4.134 50 1 BIGF Cc1[nH]c2ccc(F)c(Cl)c2c1CCCl 587628662 QMAMOJICDQBZAM-UHFFFAOYSA-N 246.112 4.050 50 1 BIGF CC1=C(C=CCl)C[C@H](Cl)[C@](C)(Cl)C1 2356740800 LAOVFJOKZZYETK-VHSXEESVSA-N 239.573 4.454 50 1 BIGF CC(C)[C@H]1C[C@H]2[C@H]3CC[C@@](C)(C[C@H]31)[C@H]2SC#N 2356856993 SFJDPHTZWQSFNH-JEWKUQAESA-N 249.423 4.298 50 1 BIGF C=C(C)[C@@H]1CCCC(C=O)=C2CC[C@H](C)[C@H]2C1 2356369193 WAQIPQGQBSNAFP-WOSRLPQWSA-N 232.367 4.294 50 1 BIGF C=C1CCC[C@]2(C)CC[C@H](C(C)C)[C@@H](N=C=O)[C@@H]12 2356652322 WPVDXORCCXLRED-KLHDSHLOSA-N 247.382 4.119 50 1 BIGF C[C@@H]1CCCC(C)(C)C2=C[C@@]3(C)CC[C@]21OO3 2356797740 OJSQGRFDTBFTOE-KCPJHIHWSA-N 236.355 4.012 50 1 BIGF CCCCCCCC=CCC#CC#CC=CC=O 2356735724 HIFYXGFSCLKEPP-UHFFFAOYSA-N 242.362 4.055 50 1 BIGF C=C1CCC[C@]2(C)CCC(C=O)=CC[C@@]12C 299870578 WMBRJGSNTHYODE-CABCVRRESA-N 218.340 4.048 50 1 BIGF C[C@@H]1SS[C@@H](Cc2ccccc2)S1 13437644 XYPYOUQJSLOVGX-WPRPVWTQSA-N 228.407 4.029 50 1 BIGF biogenic C=C1C=C[C@H]([C@@H](C)CCC=C(C)C=O)CC1 2356448610 JQUCEOXOHOBHNZ-GJZGRUSLSA-N 218.340 4.070 50 1 BIGF CC(C=O)=CC[C@H]1C(C)=CC[C@@H](C)C1(C)C 2356389210 MDRHHPDGZDUMAW-KGLIPLIRSA-N 220.356 4.150 50 1 BIGF CC1=C(/C=C/Cl)C[C@@H](Cl)[C@@](C)(Cl)C1 73417406 LAOVFJOKZZYETK-OKWQPMOJSA-N 239.573 4.454 50 1 BIGF C=C(C=O)[C@@H]1CC=C(C)CCC=C(C)CC1 2356573142 AXUADEXBLHHYAJ-HNNXBMFYSA-N 218.340 4.214 50 1 BIGF CC(C)=CCC[C@@H](C)[C@@H]1C[C@@H]2OO[C@H]1C=C2C 238739864 LJPSCRDRIZSODI-UNQGMJICSA-N 236.355 4.034 50 1 BIGF CC(C)(c1cccnc1)[C@H](Cl)c1ccccc1 29550434 DEEQECRKPXLAOA-CQSZACIVSA-N 245.753 4.339 50 1 BIGF in-vivo C=C[C@@]1(C)CC[C@H](/C(C)=C/C=O)C[C@@H]1C(=C)C 34564479 ADFHFVGFMLRVNO-IKCIUMHDSA-N 232.367 4.316 50 1 BIGF CC1=CCC([C@H](C)CC/C=C(\C)C=O)=CC1 13377500 JMEGTIQPNBIWIP-BRRGFWCPSA-N 218.340 4.214 50 1 BIGF C=C1CCC[C@@H]2CC[C@H](C(C)C)[C@@H](N=C=S)[C@@H]12 2356688570 FDQSPUOVDHSSQK-APIJFGDWSA-N 249.423 4.496 50 1 BIGF CCCSSc1nc2ccccc2s1 32206845 BTHJYDJZMRDGNV-UHFFFAOYSA-N 241.406 4.447 50 1 BIGF O=C(Cl)N1c2ccccc2Oc2ccccc21 95577631 KZFRCPGNBJQLLO-UHFFFAOYSA-N 245.665 4.289 50 1 BIGF CC(C)(c1cccnc1)[C@@H](Cl)c1ccccc1 29550432 DEEQECRKPXLAOA-AWEZNQCLSA-N 245.753 4.339 50 1 BIGF in-vivo CC(C)=CCC[C@H](C)C1=CC=C(C=O)CC1 231164145 IAYOZXCTYXYCHP-ZDUSSCGKSA-N 218.340 4.214 50 1 BIGF C=C1CO[C@@H](/C=C(\C)CC/C=C(\C)CCl)C1 5809828 HRUBUKRQKSHKSA-YBGFSCSVSA-N 240.774 4.243 50 1 BIGF CC1=C[C@@H]2[C@H](C(C)C)CC[C@@H](N=C=S)[C@H]2CC1 238739964 SRSJIQPIKVIXCH-BYNSBNAKSA-N 249.423 4.496 50 1 BIGF CC[C@H](C)SSC=CCSC 2356385205 JGNQVQXPVYETOK-QMMMGPOBSA-N 208.417 4.043 50 1 BIGF CC1=C(/C=C/Cl)C[C@@H](Cl)[C@](C)(Cl)C1 73417408 LAOVFJOKZZYETK-HIHHVFROSA-N 239.573 4.454 50 1 BIGF C=C1C=C[C@@H](C(C)C)CCC(=C)[C@@H](OO)CC1 2356585615 VYZPNMHIRSODAT-CABCVRRESA-N 236.355 4.359 50 1 BIGF C=C1C=C[C@H]([C@@H](C)CC/C=C(/C)C=O)CC1 13377505 JQUCEOXOHOBHNZ-AJTKUPTJSA-N 218.340 4.070 50 1 BIGF C=C1C=C[C@@H](C(C)C)CCC(=C)[C@H](OO)CC1 2356585617 VYZPNMHIRSODAT-HUUCEWRRSA-N 236.355 4.359 50 1 BIGF CC[C@H](C)SSCC=CSC 2356394943 JNQZEVXCRPIXDB-QMMMGPOBSA-N 208.417 4.043 50 1 BIGF C=C(Cl)C(=C)CC[C@@H](Cl)C(C)C 73334602 SAZOIYZPCAKCRB-SNVBAGLBSA-N 207.144 4.339 50 1 BIGF C=C(C)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@]2(OO)C1 85757185 LDXCWPNUHCSVSB-RBSFLKMASA-N 236.355 4.337 50 1 BIGF biogenic,in-vitro CS/C=C/CSSC/C=C/SC 13378346 DMYGEKAQMJACKL-GGWOSOGESA-N 238.468 4.121 50 1 BIGF biogenic,in-vitro C=C(Cl)C(=C)CC[C@H](Cl)C(C)C 1644127 SAZOIYZPCAKCRB-JTQLQIEISA-N 207.144 4.339 50 1 BIGF Cc1[nH]c2cc(Cl)c(F)cc2c1CCl 587628227 JTHKXFUAWPKIQH-UHFFFAOYSA-N 232.085 4.008 50 1 BIGF C=C1C=C[C@H](C(C)C)CCC(=C)[C@H](OO)CC1 2356585618 VYZPNMHIRSODAT-LSDHHAIUSA-N 236.355 4.359 50 1 BIGF CC12CCC([C@@]3(C)CCCC3(C)C)(CC1)OO2 2356542137 MGLGUNJQUCXRII-SLTAFYQDSA-N 238.371 4.236 50 1 BIGF Cc1c(CCCl)[nH]c2c(C)cc(Cl)cc12 587623280 DKKJJKZRRRRVSY-UHFFFAOYSA-N 242.149 4.219 50 1 BIGF C[C@@]1(C=CCl)CC(CCl)=CC[C@@H]1Cl 2356589533 IUCXTUZTSNPUOS-VHSXEESVSA-N 239.573 4.312 50 1 BIGF C=CCCCC/C=C/C=C/C#C/C=C/C=C/C=O 238733279 BVAYCZBFYNCOBL-GWHWFOEJSA-N 240.346 4.160 50 1 BIGF C=C1C[C@](C)(Cl)[C@H](Cl)C[C@@H]1C=CCl 2356644832 VBPRIDXMLSACHK-AEJSXWLSSA-N 239.573 4.310 50 1 BIGF C=C1C[C@](C)(Cl)[C@@H](Cl)C[C@H]1C=CCl 2356644835 VBPRIDXMLSACHK-UTLUCORTSA-N 239.573 4.310 50 1 BIGF Cc1ccc2c(c1)[C@@H](C(C)C)CC[C@]2(C)OO 2356802530 SJCKNBQSKDKTTA-DOMZBBRYSA-N 234.339 4.233 50 1 BIGF CC[C@@H](C)SSC/C=C\SC 216512182 JNQZEVXCRPIXDB-RPSMYOMKSA-N 208.417 4.043 50 1 BIGF C=C(C)C=C[C@@H](CCC(C)=CC=O)C(C)C 2356755710 LDDQLEVDKNBZLM-HNNXBMFYSA-N 220.356 4.316 50 1 BIGF CCCS[C@H](CC)SSCC 15204800 RUSQALPVLQHISO-QMMMGPOBSA-N 210.433 4.267 50 1 BIGF endogenous,in-man CC[C@H](C)SSc1cccc([N+](=O)[O-])c1 40836383 CVYSTWUMAXIHKE-QMMMGPOBSA-N 243.353 4.134 50 1 BIGF C=C1C[C@](C)(C=CCl)[C@@H](Cl)C[C@H]1Cl 2356641559 UIGKAXNXTQIYIW-UTLUCORTSA-N 239.573 4.310 50 1 BIGF C=C1CC[C@H](C)C(C)(C)[C@@H]1C/C=C(\C)C=O 238779240 RPZAZSFFYAYDLY-QWAJQTJBSA-N 220.356 4.150 50 1 BIGF C=C1CC[C@H](C(C)C)[C@H]2C=C(C)CC[C@@]12OO 2356796017 MSGSPYZLJRMMQC-RBSFLKMASA-N 236.355 4.193 50 1 BIGF CC[C@H](C)SSc1ccccc1[N+](=O)[O-] 40864009 CYCCSKIFVSDDGS-QMMMGPOBSA-N 243.353 4.134 50 1 BIGF C=C1C=C[C@H]([C@@H](C)CC/C=C(\C)C=O)CC1 238758135 JQUCEOXOHOBHNZ-PJORVAEVSA-N 218.340 4.070 50 1 BIGF CC1(C)CSSCC(C)(C)SS1 14764809 WUGMLVBDMFRMMU-UHFFFAOYSA-N 240.484 4.320 50 1 BIGF biogenic COc1cc(CCl)ccc1Oc1ccccc1 28869372 MFZKFMUYNLFXKY-UHFFFAOYSA-N 248.709 4.226 50 1 BIGF C=C(C)[C@@H]1CC[C@@](C)(OO)C2=CC[C@H](C)[C@@H]2C1 85827045 WVEJIBNZNZLFEF-SFDCQRBFSA-N 236.355 4.193 50 1 BIGF biogenic,in-vitro C[C@@H](Cl)CCC(=O)c1coc2ccccc12 587280893 HDCFJQIOIVNXAA-SECBINFHSA-N 236.698 4.023 50 1 BIGF C=C(C=O)[C@@H]1CC[C@]2(C)CCCC(C)=C2C1 15206960 ISTFUJWTQAMRGA-HIFRSBDPSA-N 218.340 4.048 50 1 BIGF biogenic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l)[C@H](Cl)C[C@H]1C=CCl 2356644833 VBPRIDXMLSACHK-BBBLOLIVSA-N 239.573 4.310 50 1 BIGF C=C(CCC=C(C)C)[C@@H]1CC=C(C=O)CC1 13377611 JZLKKMAUZMMUMS-OAHLLOKOSA-N 218.340 4.214 50 1 BIGF biogenic CC(C)=CCC[C@@H](C)[C@]12C=C[C@](C)(CC1)OO2 84653179 LQQPBZXRTDBTDG-KFWWJZLASA-N 236.355 4.178 50 1 BIGF CC(C=O)=C1CC=C2CCC[C@@H](C)[C@]2(C)C1 2356436000 WTUVXIFXFIAAKL-DOMZBBRYSA-N 218.340 4.048 50 1 BIGF Cc1[nH]c2ccc(F)c(Cl)c2c1CCl 587628617 OOZRJTCQWONQQN-UHFFFAOYSA-N 232.085 4.008 50 1 BIGF C=C(C)/C=C/[C@H](CC/C(C)=C/C=O)C(C)C 90645024 LDDQLEVDKNBZLM-HHJMCDFOSA-N 220.356 4.316 50 1 BIGF C=C(C=O)[C@H]1C/C=C(\C)CC/C=C(\C)CC1 15255645 AXUADEXBLHHYAJ-KGSGWQTPSA-N 218.340 4.214 50 1 BIGF biogenic,in-vitro CC1=C[C@@H]2C(=CC1)[C@](C)(OO)CC[C@@H]2C(C)C 1772609215 WGNCSJGPSKPMSC-VNHYZAJKSA-N 236.355 4.193 50 1 BIGF CC1=C(C=O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1 135794077 KWBNRDAHFQKGDV-DZGCQCFKSA-N 220.356 4.128 50 1 BIGF CC(C)=CCCC(C)=CC=CC(C)=CC=O 2356329212 XXDVGEYVTWJVBB-UHFFFAOYSA-N 218.340 4.381 50 1 BIGF C=C[C@]1(C)CC[C@@H](C(C)=CC=O)C[C@@H]1C(=C)C 2356423653 ADFHFVGFMLRVNO-BZUAXINKSA-N 232.367 4.316 50 1 BIGF C=C[C@]1(C)CC[C@H](C(C)=CC=O)C[C@@H]1C(=C)C 2356423652 ADFHFVGFMLRVNO-ARFHVFGLSA-N 232.367 4.316 50 1 BIGF CC(C)=CCC[C@@H](C)[C@]12C=C[C@@](C)(CC1)OO2 195518580 LQQPBZXRTDBTDG-ILXRZTDVSA-N 236.355 4.178 50 1 BIGF C=C1CC[C@H](C(C)C)[C@H]2C=C(C)CC[C@]12OO 2356796015 MSGSPYZLJRMMQC-KFWWJZLASA-N 236.355 4.193 50 1 BIGF Cc1cc2c(c(C)c1CCCl)CC(C)(C)C2 85903756 AOZZRIFMYYWXLE-UHFFFAOYSA-N 236.786 4.210 50 1 BIGF [C-]#[N+][C@@]1(C)CC[C@@H]2[C@H]([C@@H]3[C@@H](C)CC[C@@H]31)C2(C)C 238747169 HCMIWXOMUXFUFJ-BSVVWIFFSA-N 231.383 4.393 50 1 BIGF CC1=C[C@@H]2C(=CC1)[C@@](C)(OO)CC[C@@H]2C(C)C 2356807334 WGNCSJGPSKPMSC-IPYPFGDCSA-N 236.355 4.193 50 1 BIGF Cc1ccc2c(c1)[C@H](C(C)C)CC[C@@]2(C)OO 1772606244 SJCKNBQSKDKTTA-SWLSCSKDSA-N 234.339 4.233 50 1 BIGF C=C(C)[C@H](Cl)CCC(=CCCl)CCl 2356534688 IJUCTAAVIBJKSE-SNVBAGLBSA-N 241.589 4.354 50 1 BIGF CC(C=O)=CCC[C@@H](C)C1=CCC(C)=CC1 2356686530 JMEGTIQPNBIWIP-CQSZACIVSA-N 218.340 4.214 50 1 BIGF CC1=C(C=CCl)C[C@@H](Cl)[C@](C)(Cl)C1 2356740798 LAOVFJOKZZYETK-NXEZZACHSA-N 239.573 4.454 50 1 BIGF C=C(C=O)[C@H]1CC[C@]2(C)CCCC(C)=C2C1 15206958 ISTFUJWTQAMRGA-ZFWWWQNUSA-N 218.340 4.048 50 1 BIGF biogenic CC1=C[C@@H]2[C@H](C(C)C)CC[C@H](N=C=S)[C@H]2CC1 2356734130 SRSJIQPIKVIXCH-XQLPTFJDSA-N 249.423 4.496 50 1 BIGF CC1=CC[C@@H]([C@](C)(CC=CC(C)C)N=C=O)CC1 2356442938 UZOLCBSQYBVDGY-CVEARBPZSA-N 247.382 4.430 50 1 BIGF CC[C@@H](C)SSc1cccc([N+](=O)[O-])c1 40836381 CVYSTWUMAXIHKE-MRVPVSSYSA-N 243.353 4.134 50 1 BIGF C=C(C)[C@@H]1CCC(=C)[C@]2(OO)CC[C@H](C)[C@@H]2C1 95911937 LSSAEGXLQBRSBC-PMOUVXMZSA-N 236.355 4.193 50 1 BIGF biogenic,in-vitro CC(C)[C@@H]1C[C@H]2[C@H]3CC[C@@](C)(C[C@@H]13)[C@H]2SC#N 2356856992 SFJDPHTZWQSFNH-GHRCFYLDSA-N 249.423 4.298 50 1 BIGF C[C@]1(C=CCl)CC(CCl)=CC[C@H]1Cl 2356589534 IUCXTUZTSNPUOS-ZJUUUORDSA-N 239.573 4.312 50 1 BIGF CC[C@@H](C)SS/C=C/CSC 238761101 JGNQVQXPVYETOK-WVXIBAHESA-N 208.417 4.043 50 1 BIGF Cc1[nH]c2c(C)cc(Cl)cc2c1CCl 587623774 PBTCBTAFSFIURT-UHFFFAOYSA-N 228.122 4.177 50 1 BIGF C=C1CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=O 238749762 XELHZCLRZUTGII-AWJTXOGHSA-N 218.340 4.070 50 1 BIGF CC[C@H](C)SSc1nc2ccccc2[nH]1 95596458 JSYTWTPLWLXNTM-QMMMGPOBSA-N 238.381 4.102 50 1 BIGF C=C(C)[C@@H](Cl)C[C@@H](Cl)/C(C)=C/CCl 86000927 BNWJEEWYKQWKBV-GNKRQNHBSA-N 241.589 4.353 50 1 BIGF C(#CC1=CC=CSS1)/C=C\c1ccco1 15221743 LLEPRJZFODLFKS-KTAJNNJTSA-N 232.329 4.089 50 1 BIGF CC[C@@H]1C[C@@H]2C[C@@]2(C)[C@]1(C)CCC=C(C)C=O 2356507006 NWYRRXBYHIIGGM-KLHDSHLOSA-N 234.383 4.374 50 1 BIGF CC(C)=CCC[C@@H](C)[C@@]12C=C[C@@](C)(CC1)OO2 195518577 LQQPBZXRTDBTDG-QLFBSQMISA-N 236.355 4.178 50 1 BIGF CC(/C=C/C=C(C)/C=C/c1ccccc1)=C\C=O 29344759 HGVSYUYFVVYTHM-ZOKDAMQKSA-N 238.330 4.348 50 1 BIGF CC(C)c1c(CCl)[nH]c2cccc(F)c12 587632562 JYQRGTWZLBURSH-UHFFFAOYSA-N 225.694 4.169 50 1 BIGF C=C(C)[C@@H]1CCC(C=O)=C2CC[C@H](C)[C@H]2CC1 2356779834 GSSVUAIBNWXEIW-GZBFAFLISA-N 232.367 4.294 50 1 BIGF CC[C@H]1SS[C@@H](CC(C)C)S1 13437613 FVZRFMABPZMNSN-SFYZADRCSA-N 208.417 4.223 50 1 BIGF biogenic CC(C)=CCC[C@H](C)[C@]12C=C[C@@](C)(CC1)OO2 195518579 LQQPBZXRTDBTDG-KKUMJFAQSA-N 236.355 4.178 50 1 BIGF CC(C)c1ccc(/C(C#N)=C/c2ccc[nH]2)cc1 40587789 XZCPALIRVSFHPI-XNTDXEJSSA-N 236.318 4.202 50 1 BIGF CSC=CCSSCC=CSC 2356438395 DMYGEKAQMJACKL-UHFFFAOYSA-N 238.468 4.121 50 1 BIGF CC1=CC[C@H]([C@@](C)(CC=CC(C)C)N=C=O)CC1 2356442941 UZOLCBSQYBVDGY-JKSUJKDBSA-N 247.382 4.430 50 1 BIGF CC1=C(/C=C/Cl)C[C@H](Cl)[C@@](C)(Cl)C1 73417404 LAOVFJOKZZYETK-OHINUGQQSA-N 239.573 4.454 50 1 BIGF C1=C[C@H](C2CCCCC2)OO[C@@H]1c1ccccc1 38158613 OFFYVSOEVCSDJK-JKSUJKDBSA-N 244.334 4.195 50 1 BIGF C=CCCCC/C=C/C=C/C#C/C=C/C=C\C=O 238733079 BVAYCZBFYNCOBL-JWTTZGFESA-N 240.346 4.160 50 1 BIGF CC(C=O)=CCCC(C)=CCCc1ccoc1 2356472774 IZOQNJDUSBFHLG-UHFFFAOYSA-N 232.323 4.084 50 1 BIGF C=C(C)[C@@H](Cl)CCC(=CCCl)CCl 2356534687 IJUCTAAVIBJKSE-JTQLQIEISA-N 241.589 4.354 50 1 BIGF C[C@H]1SS[C@H](Cc2ccccc2)S1 13437647 XYPYOUQJSLOVGX-PSASIEDQSA-N 228.407 4.029 50 1 BIGF biogenic C=C1C=C[C@H]([C@H](C)CCC=C(C)C=O)CC1 2356448609 JQUCEOXOHOBHNZ-CABCVRRESA-N 218.340 4.070 50 1 BIGF CC1(C)CCC[C@@]23C=C[C@](C)(CC[C@@]12C)OO3 299866668 PIJMZCAAUIRENB-SOUVJXGZSA-N 236.355 4.012 50 1 BIGF C=C(C)[C@@H](Cl)C[C@H](Cl)/C(C)=C/CCl 86000923 BNWJEEWYKQWKBV-DQRKKKBRSA-N 241.589 4.353 50 1 BIGF C[C@@H]1SS[C@H](Cc2ccccc2)S1 13437649 XYPYOUQJSLOVGX-WCBMZHEXSA-N 228.407 4.029 50 1 BIGF biogenic Fc1ccc(SSc2nccs2)cc1 1857637526 FUPPAQPKOVVHEO-UHFFFAOYSA-N 243.353 4.082 50 1 BIGF C=C(C)[C@@H]1CC[C@@]2(C)CCCC(C=O)=C2C1 15206230 VNYQZKHAWVXJCR-IUODEOHRSA-N 218.340 4.048 50 1 BIGF biogenic,in-vitro CC(C)[C@@H]1C[C@H]2[C@H]3CC[C@@](C)(C[C@@H]13)[C@@H]2SC#N 2356856991 SFJDPHTZWQSFNH-FSKVPOERSA-N 249.423 4.298 50 1 BIGF CC[C@@H]1SS[C@@H](CC(C)C)S1 13437615 FVZRFMABPZMNSN-YUMQZZPRSA-N 208.417 4.223 50 1 BIGF biogenic C=C1C=C[C@@H]([C@H](C)CCC=C(C)C=O)CC1 2356448611 JQUCEOXOHOBHNZ-HUUCEWRRSA-N 218.340 4.070 50 1 BIGF C=C1C=C[C@H](C(C)C)CCC(=C)[C@@H](OO)CC1 2356585616 VYZPNMHIRSODAT-GJZGRUSLSA-N 236.355 4.359 50 1 BIGF C1SSCSSCSS1 14438633 BWXFNUCDJXXBHX-UHFFFAOYSA-N 234.483 4.017 50 1 BIGF endogenous,in-man Cc1c(CCl)[nH]c2cc(Cl)c(F)cc12 587628317 JZZIQNZDTQJTSJ-UHFFFAOYSA-N 232.085 4.008 50 1 BIGF CC(C)[C@H]1C[C@H]2[C@H]3CC[C@@](C)(C[C@H]31)[C@@H]2SC#N 2356856994 SFJDPHTZWQSFNH-KYFQHEKYSA-N 249.423 4.298 50 1 BIGF C=C1CC[C@H](C)C(C)(C)[C@H]1CC=C(C)C=O 2356692973 RPZAZSFFYAYDLY-KBPBESRZSA-N 220.356 4.150 50 1 BIGF C=C(C)[C@@H]1CCC(C=O)=C2CC[C@@H](C)[C@@H]2CC1 2356779835 GSSVUAIBNWXEIW-NFAWXSAZSA-N 232.367 4.294 50 1 BIGF C=CC(C)=CCC=C(C)CCC=C(C)C=O 2356387331 PFSTYGCNVAVZBK-UHFFFAOYSA-N 218.340 4.381 50 1 BIGF CCCS[C@@H](CC)SSCC 15204799 RUSQALPVLQHISO-MRVPVSSYSA-N 210.433 4.267 50 1 BIGF endogenous,in-man C=CCCCCC=CC=CC#CC=CC=CC=O 2356406646 BVAYCZBFYNCOBL-UHFFFAOYSA-N 240.346 4.160 50 1 BIGF Cc1[nH]c2cc(Cl)c(F)cc2c1CCCl 587628623 OVAFHICIRNHKES-UHFFFAOYSA-N 246.112 4.050 50 1 BIGF CC(C)=CCC[C@H](C)[C@H]1C[C@@H]2OO[C@H]1C=C2C 85665883 LJPSCRDRIZSODI-ATGSNQNLSA-N 236.355 4.034 50 1 BIGF in-vitro C=C(C)[C@H](Cl)CC/C(=C/CCl)CCl 85952612 IJUCTAAVIBJKSE-HYHWUIIZSA-N 241.589 4.354 50 1 BIGF C=C1CC[C@@H](C)C(C)(C)[C@@H]1CC=C(C)C=O 2356692976 RPZAZSFFYAYDLY-ZIAGYGMSSA-N 220.356 4.150 50 1 BIGF CC[C@@H](C)SSC/C=C/SC 14593073 JNQZEVXCRPIXDB-HQZHTGGTSA-N 208.417 4.043 50 1 BIGF endogenous,in-man C/C(=C\CC/C(=C/CCl)CCl)CCl 85952610 BEWXKOHVUWVSFA-AWTZEJBTSA-N 241.589 4.356 50 1 BIGF C=C1CCCC(C)(C)[C@H]1C=CC(C)=CC=O 2356549277 XELHZCLRZUTGII-AWEZNQCLSA-N 218.340 4.070 50 1 BIGF C=C1CCC=C(C)CC[C@@H]2[C@H]([C@H]1OO)C2(C)C 2356558910 PSQPIEFJWFLEMU-MCIONIFRSA-N 236.355 4.193 50 1 BIGF CC1=CCC(C)(C)C=CCC(C=O)=CCC1 2356659498 GKVMVBNMYADZEB-UHFFFAOYSA-N 218.340 4.214 50 1 BIGF C=C1CC/C=C(\C)CC[C@@H]2[C@@H]([C@H]1OO)C2(C)C 136806437 PSQPIEFJWFLEMU-HYAKIPKFSA-N 236.355 4.193 50 1 BIGF CC(=CCCC(=CCCl)CCl)CCl 2356486711 BEWXKOHVUWVSFA-UHFFFAOYSA-N 241.589 4.356 50 1 BIGF Cc1ccc(SSc2nccs2)cc1 1857753107 KDIUNDCTDYBFOQ-UHFFFAOYSA-N 239.390 4.251 50 1 BIGF [C-]#[N+][C@]1(C)CC[C@@H]([C@@]2(C)O[C@@H]2/C=C/C(C)C)CC1 238731455 HDZBXXIMQGEOMR-LJVMQOGSSA-N 247.382 4.224 50 1 BIGF C[C@H](Cl)CCC(=O)c1coc2ccccc12 587280894 HDCFJQIOIVNXAA-VIFPVBQESA-N 236.698 4.023 50 1 BIGF [C-]#[N+][C@]1(C)CC[C@H]2[C@@H]([C@H]3[C@H](C)CC[C@H]31)C2(C)C 238745557 HCMIWXOMUXFUFJ-IITUXSPASA-N 231.383 4.393 50 1 BIGF CC[C@H](C)SSC/C=C/SC 14593074 JNQZEVXCRPIXDB-GJIOHYHPSA-N 208.417 4.043 50 1 BIGF endogenous,in-man C[C@]1(C=CCl)CC(CCl)=CC[C@@H]1Cl 2356589532 IUCXTUZTSNPUOS-UWVGGRQHSA-N 239.573 4.312 50 1 BIGF CC(C)C1=C2CCC(C=O)=CC[C@]2(C)CC1 13431964 DUKANLAALCEHLW-OAHLLOKOSA-N 218.340 4.048 50 1 BIGF biogenic C=C1CCC[C@@H]2CC[C@H](C(C)C)[C@H](N=C=S)[C@H]12 2356688573 FDQSPUOVDHSSQK-TUVASFSCSA-N 249.423 4.496 50 1 BIGF CCCCCCC[C@@H]1C=C[C@H](CCC)OO1 43781103 PWYOCEVLKIHIDD-UONOGXRCSA-N 226.360 4.402 50 1 BIGF CC(C=O)=CC[C@@H]1C(C)=CC[C@@H](C)C1(C)C 2356389212 MDRHHPDGZDUMAW-ZIAGYGMSSA-N 220.356 4.150 50 1 BIGF CC(C)(C)c1ccc(S/C=C/C#N)cc1 73296255 PKSHIYLBHNFKJX-ONNFQVAWSA-N 217.337 4.113 50 1 BIGF C=CC(=C)CCC=C(C)CCC=C(C)C=O 2356696185 NOPLRNXKHZRXHT-UHFFFAOYSA-N 218.340 4.381 50 1 BIGF Cc1ccc2c(c1)[C@@H](C(C)C)CC[C@@]2(C)OO 2356802531 SJCKNBQSKDKTTA-IUODEOHRSA-N 234.339 4.233 50 1 BIGF CCCCCCC/C=C\CC#CC#C/C=C\C=O 205757232 HIFYXGFSCLKEPP-APAMCJOLSA-N 242.362 4.055 50 1 BIGF C=C(C)[C@@H]1CC[C@]2(C)CCCC(C=O)=C2C1 15206237 VNYQZKHAWVXJCR-DOMZBBRYSA-N 218.340 4.048 50 1 BIGF biogenic C=C1CCC=C(C)CC[C@@H]2[C@H]([C@@H]1OO)C2(C)C 2356558911 PSQPIEFJWFLEMU-MGPQQGTHSA-N 236.355 4.193 50 1 BIGF CC[C@@H]1SS[C@H](CC(C)C)S1 13437618 FVZRFMABPZMNSN-JGVFFNPUSA-N 208.417 4.223 50 1 BIGF biogenic CC(C)c1ccc(C(=O)[C@H](Cl)C(C)C)cc1 32189409 NXIZIZDUXMUGEW-CYBMUJFWSA-N 238.758 4.256 50 1 BIGF in-vitro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endogenous,in-man [C-]#[N+][C@@]12CC[C@H](C)[C@@H]1[C@@H]1[C@H](CC[C@H]2C)C1(C)C 145356237 XXDBKHLLPYCINS-OSKMXNKJSA-N 231.383 4.393 50 1 BIGF C=C1CCC[C@@H]2CC[C@H](C(C)C)[C@H](N=C=S)[C@@H]12 2356688572 FDQSPUOVDHSSQK-KBXIAJHMSA-N 249.423 4.496 50 1 BIGF CC(C=O)=CC[C@@H]1C(C)=CC[C@H](C)C1(C)C 2356389211 MDRHHPDGZDUMAW-UONOGXRCSA-N 220.356 4.150 50 1 BIGF CC(C=O)=C1CC=C2CCC[C@@H](C)[C@@]2(C)C1 2356436001 WTUVXIFXFIAAKL-IUODEOHRSA-N 218.340 4.048 50 1 BIGF CC(C)c1c(CCl)nc2cccc3c2c1CC3 587208858 CMXUOYCVLGMOCP-UHFFFAOYSA-N 245.753 4.196 50 1 BIGF C=C(C)C=CC(C#N)=Cc1cn(C)c2ccccc12 2356648248 ULSUVNSFRAUVIX-UHFFFAOYSA-N 248.329 4.218 50 1 BIGF C=C1CCC[C@H]2CC[C@H](C(C)C)[C@@H](N=C=S)[C@@H]12 238752612 FDQSPUOVDHSSQK-LJISPDSOSA-N 249.423 4.496 50 1 BIGF CCCCSS[C@@H](CC)SC 13380448 UPAOYAAHONYLHZ-QMMMGPOBSA-N 210.433 4.267 50 1 BIGF endogenous,in-man C=C1C[C@](C)(/C=C/Cl)[C@H](Cl)C[C@H]1Cl 59025978 UIGKAXNXTQIYIW-XWUSIBNTSA-N 239.573 4.310 50 1 BIGF C=C/C(=C\Br)CC[C@@H](Cl)C(=C)C 166395502 OGYXYZYGQVDGED-TTZKWOQHSA-N 249.579 4.415 50 1 BIGF CC(C)Cc1c(CCl)[nH]c2cccc(F)c12 587632990 UWWRZEKJANBYQS-UHFFFAOYSA-N 239.721 4.244 50 1 BIGF CC1=CC[C@H]([C@](C)(CC=CC(C)C)N=C=O)CC1 2356442939 UZOLCBSQYBVDGY-HOTGVXAUSA-N 247.382 4.430 50 1 BIGF Cc1c(CCl)[nH]c2c(C)cc(Cl)cc12 587623831 QXPCPLWANRTSQU-UHFFFAOYSA-N 228.122 4.177 50 1 BIGF Cc1c(CCCl)[nH]c2ccc(F)c(Cl)c12 587628684 RWPOCDNIUSUCBB-UHFFFAOYSA-N 246.112 4.050 50 1 BIGF [C-]#[N+][C@@]1(C)C[C@H]2[C@H](C(C)C)C[C@@]3(C)C[C@@H]1C[C@@H]23 238777654 TZRKQYFHJZLKAS-SBOZNWLOSA-N 231.383 4.393 50 1 BIGF C=C(C=O)[C@H]1CC[C@@]2(C)CCCC(C)=C2C1 15206955 ISTFUJWTQAMRGA-DZGCQCFKSA-N 218.340 4.048 50 1 BIGF biogenic CC(C)Cc1c(CCl)[nH]c2cc(F)ccc12 587632606 LPIFDNQWVJYABB-UHFFFAOYSA-N 239.721 4.244 50 1 BIGF C[C@@]1(C=CCl)CC(CCl)=CC[C@H]1Cl 2356589531 IUCXTUZTSNPUOS-NXEZZACHSA-N 239.573 4.312 50 1 BIGF C=C(C)[C@H]1CC[C@@]2(C)CCCC(C=O)=C2C1 15206234 VNYQZKHAWVXJCR-SWLSCSKDSA-N 218.340 4.048 50 1 BIGF biogenic COOC1(OC)CCCCCCCCCCC1 38158823 BCJWAVSWLOTNPT-UHFFFAOYSA-N 244.375 4.212 50 1 BIGF C=C[C@]1(C)CC[C@H](C(C)=CC=O)C[C@H]1C(=C)C 2356423654 ADFHFVGFMLRVNO-HRCADAONSA-N 232.367 4.316 50 1 BIGF CC[C@@H](C)SSCC=CSC 2356394942 JNQZEVXCRPIXDB-MRVPVSSYSA-N 208.417 4.043 50 1 BIGF C[C@H]1CCCC(C)(C)C2=C[C@@]3(C)CC[C@]21OO3 2356797741 OJSQGRFDTBFTOE-NILFDRSVSA-N 236.355 4.012 50 1 BIGF CC(C)=CCC[C@@H](C)[C@@H]1C[C@H]2OO[C@@H]1C=C2C 238780400 LJPSCRDRIZSODI-FAAHXZRKSA-N 236.355 4.034 50 1 BIGF CCSSc1nc2ccccc2s1 139000010 JJOOBYVUSPDHJX-UHFFFAOYSA-N 227.379 4.057 50 1 BIGF CC(C)C[C@H]1SS[C@@H](C)SS1 238773230 ZGVNINHNPHMPCO-LJGSYFOKSA-N 226.457 4.481 50 1 BIGF N#CC(=C1CCCCC1)c1nc2ccccc2o1 1663302 UQLOWACSYNSYSO-UHFFFAOYSA-N 238.290 4.069 50 1 BIGF CC[C@H]1SS[C@H](CC(C)C)S1 13437617 FVZRFMABPZMNSN-HTQZYQBOSA-N 208.417 4.223 50 1 BIGF biogenic CC[C@@H]1C[C@H]2C[C@@]2(C)[C@]1(C)CC/C=C(\C)C=O 238773304 NWYRRXBYHIIGGM-SNWIBFOOSA-N 234.383 4.374 50 1 BIGF CC(C=O)=CCC[C@H](C)c1ccc(C)cc1 2356412448 QCINNYOCRHJODG-AWEZNQCLSA-N 216.324 4.024 50 1 BIGF CC(C)CC1SSC(C)SS1 14592423 ZGVNINHNPHMPCO-UHFFFAOYSA-N 226.457 4.481 50 1 BIGF biogenic C=CC(=CBr)CC[C@H](Cl)C(=C)C 2356444194 OGYXYZYGQVDGED-JTQLQIEISA-N 249.579 4.415 50 1 BIGF C=C1C[C@](C)(Cl)[C@@H](Cl)C[C@@H]1C=CCl 2356644834 VBPRIDXMLSACHK-GUBZILKMSA-N 239.573 4.310 50 1 BIGF C/C(C=O)=C/CC/C(C)=C/CCc1ccoc1 14613268 IZOQNJDUSBFHLG-JFCLYLFASA-N 232.323 4.084 50 1 BIGF C=C(C)[C@H](Cl)C[C@H](Cl)C(C)=CCCl 2356460588 BNWJEEWYKQWKBV-ZJUUUORDSA-N 241.589 4.353 50 1 BIGF CC(C)=CCC[C@@H](C)C=CC=C(C)C=O 2356578768 DXFCFHRPCRADJT-CYBMUJFWSA-N 206.329 4.070 50 1 BIGF C(#CC1=CC=CSS1)C=Cc1ccco1 2356442018 LLEPRJZFODLFKS-UHFFFAOYSA-N 232.329 4.089 50 1 BIGF CC(C)=CCC[C@H](C)[C@@]12C=C[C@@](C)(CC1)OO2 95098950 LQQPBZXRTDBTDG-SOUVJXGZSA-N 236.355 4.178 50 1 BIGF biogenic,in-vitro [C-]#[N+][C@]12CC[C@H](C)[C@@H]1[C@@H]1[C@H](CC[C@@H]2C)C1(C)C 143712470 XXDBKHLLPYCINS-GSTZKUONSA-N 231.383 4.393 50 1 BIGF C=C1CCC[C@]2(C)CC[C@H](C(C)C)[C@H](N=C=O)[C@@H]12 2356652323 WPVDXORCCXLRED-LVQVYYBASA-N 247.382 4.119 50 1 BIGF CC[C@@H]1C[C@@H]2C[C@]2(C)[C@@]1(C)CCC=C(C)C=O 2356507010 NWYRRXBYHIIGGM-WCVJEAGWSA-N 234.383 4.374 50 1 BIGF CC(C=O)=CCC[C@@H](C)c1ccc(C)cc1 2356412449 QCINNYOCRHJODG-CQSZACIVSA-N 216.324 4.024 50 1 BIGF CC(=CC=CC(C)C)C1CCC(C)(N=C=O)CC1 2356499992 MDXFRDVTFGYTHH-UHFFFAOYSA-N 247.382 4.430 50 1 BIGF C=C(C)[C@H]1CC[C@]2(C)CCCC(C=O)=C2C1 15206240 VNYQZKHAWVXJCR-WFASDCNBSA-N 218.340 4.048 50 1 BIGF biogenic CC1=CC[C@@H]([C@@](C)(CC=CC(C)C)N=C=O)CC1 2356442940 UZOLCBSQYBVDGY-HZPDHXFCSA-N 247.382 4.430 50 1 BIGF CC[C@H](SC)SSC=CCSC 2356554990 DZJRUOMRYXTKNL-MRVPVSSYSA-N 240.484 4.344 50 1 BIGF CCCCCC[C@H]1CC(=O)CCSS1 14439128 DYUQFBWONXHIHC-NSHDSACASA-N 232.414 4.070 50 1 BIGF biogenic CCc1[nH]c2c(C)cc(Cl)cc2c1CCl 587624062 XIAVPQVUHHLDAR-UHFFFAOYSA-N 242.149 4.431 50 1 BIGF CCCCC[C@@H]1SS[C@H](C)S1 95620586 MLOZURMZWJZSCN-SFYZADRCSA-N 208.417 4.367 50 1 BIGF endogenous,in-man CC(C)C[C@@H]1SS[C@@H](C(C)C)S1 13437623 DPWFUUNELWJEHQ-IUCAKERBSA-N 222.444 4.469 50 1 BIGF biogenic C=C1C[C@](C)(C=CCl)[C@@H](Cl)C[C@@H]1Cl 2356641558 UIGKAXNXTQIYIW-GUBZILKMSA-N 239.573 4.310 50 1 BIGF C=C1CC[C@H](C(C)C)[C@@H]2C=C(C)CC[C@@]12OO 2356796016 MSGSPYZLJRMMQC-QLFBSQMISA-N 236.355 4.193 50 1 BIGF CCc1c(CCl)[nH]c2ccc(F)c(Cl)c12 587629077 ZOCUMMRZKDKPDK-UHFFFAOYSA-N 246.112 4.262 50 1 BIGF C=CCCCC/C=C/C=C/C#C/C=C\C=C\C=O 238741437 BVAYCZBFYNCOBL-KNDOMGEXSA-N 240.346 4.160 50 1 BIGF C=CCSSSSSC 14590142 BFVOYECMMKLFQJ-UHFFFAOYSA-N 216.443 4.128 50 1 BIGF biogenic,in-man Cc1c(CCCl)[nH]c2cc(Cl)c(F)cc12 587628418 OHOWQSGEZVCEIC-UHFFFAOYSA-N 246.112 4.050 50 1 BIGF CC(C=O)=CCC[C@H](C)C1=CCC(C)=CC1 2356686529 JMEGTIQPNBIWIP-AWEZNQCLSA-N 218.340 4.214 50 1 BIGF CCCCC[C@H]1SS[C@@H](C)S1 95620583 MLOZURMZWJZSCN-JGVFFNPUSA-N 208.417 4.367 50 1 BIGF endogenous,in-man CC(C)C[C@H]1SS[C@@H](C(C)C)S1 13437621 DPWFUUNELWJEHQ-BDAKNGLRSA-N 222.444 4.469 50 1 BIGF biogenic C=CCCCC/C=C/C=C/C#C/C=C\C=C/C=O 238731251 BVAYCZBFYNCOBL-VPHBFCHSSA-N 240.346 4.160 50 1 BIGF CC1=C[C@@H]2C(=CC1)[C@@](C)(OO)CC[C@H]2C(C)C 2356807336 WGNCSJGPSKPMSC-YDHLFZDLSA-N 236.355 4.193 50 1 BIGF CC12CCC([C@]3(C)CCCC3(C)C)(CC1)OO2 238763677 MGLGUNJQUCXRII-SHARSMKWSA-N 238.371 4.236 50 1 BIGF C/C(=C\C#N)c1ccc(C)c2ccccc12 1857551334 PRZGMDNWPLBQSG-FMIVXFBMSA-N 207.276 4.075 50 1 BIGF C/C(C#N)=C\c1ccc(C)c2ccccc12 1857612694 WMDIKNFCQSFTCM-PKNBQFBNSA-N 207.276 4.075 50 1 BIGF C=C(C)[C@H](Cl)C[C@@H](Cl)C(C)=CCCl 2356460585 BNWJEEWYKQWKBV-NXEZZACHSA-N 241.589 4.353 50 1 BIGF C/C1=C\CC(C)(C)/C=C/C/C(C=O)=C/CC1 14441753 GKVMVBNMYADZEB-ZMYZPJLPSA-N 218.340 4.214 50 1 BIGF C[C@H]1CC(c2ccc3ccccc3c2)=CC=C1C=O 40380255 XXBSFNUXRCZDQT-ZDUSSCGKSA-N 248.325 4.388 50 1 BIGF CC1=C[C@@H]2[C@H](C(C)C)CC[C@@H](N=C=S)[C@@H]2CC1 2356734129 SRSJIQPIKVIXCH-GBJTYRQASA-N 249.423 4.496 50 1 BIGF [C-]#[N+][C@@H]1[C@]2(C)CC[C@H]3[C@@H](C2)[C@@H](C(C)C)C[C@]31C 137778774 JITIBAOKMZHNCD-HIFUNWJGSA-N 231.383 4.393 50 1 BIGF CC1=C(C=CCl)C[C@H](Cl)[C@@](C)(Cl)C1 2356740799 LAOVFJOKZZYETK-UWVGGRQHSA-N 239.573 4.454 50 1 BIGF [C-]#[N+][C@]1(C)CC[C@@H]2[C@H]([C@H]3[C@@H]1CC[C@H]3C)C2(C)C 140302966 HCMIWXOMUXFUFJ-NVWMEEMDSA-N 231.383 4.393 50 1 BIGF O=C(CCCCCl)c1coc2ccccc12 587280924 IRMHWQIQJKVQLA-UHFFFAOYSA-N 236.698 4.025 50 1 BIGF C=CCSSSSCC=C 1841213 RMKCQUWJDRTEHE-UHFFFAOYSA-N 210.414 4.036 50 1 BIGF biogenic,in-man CC[C@@H](C)SSc1nc2ccccc2[nH]1 95596457 JSYTWTPLWLXNTM-MRVPVSSYSA-N 238.381 4.102 50 1 BIGF [C-]#[N+][C@@H]1C[C@H]2[C@H]3C[C@]1(C)C[C@]2(C)C[C@@H]3C(C)C 238762035 VMYWWPNHDCTNNY-HLZFJGBKSA-N 231.383 4.393 50 1 BIGF CC(C)=CCC[C@H](C)C=CC=C(C)C=O 2356578769 DXFCFHRPCRADJT-ZDUSSCGKSA-N 206.329 4.070 50 1 BIGF C=C1/C=C/[C@H](C(C)C)CCC(=C)[C@H](OO)CC1 85873154 VYZPNMHIRSODAT-YKHJJTLOSA-N 236.355 4.359 50 1 BIGF C[C@@H]1CC(c2ccc3ccccc3c2)=CC=C1C=O 40380254 XXBSFNUXRCZDQT-CYBMUJFWSA-N 248.325 4.388 50 1 BIGF CC(/C=C/C=C(C)/C=C/c1ccsc1)=C\C=O 29340195 RMCBABFOHFJQBH-OIRONUPMSA-N 244.359 4.409 50 1 BIGF CC(C)C[C@H]1SS[C@H](C(C)C)S1 13437626 DPWFUUNELWJEHQ-RKDXNWHRSA-N 222.444 4.469 50 1 BIGF biogenic C=C(C)/C=C/[C@H](CC/C(C)=C\C=O)C(C)C 90645014 LDDQLEVDKNBZLM-VHCPBCBWSA-N 220.356 4.316 50 1 BIGF CCc1[nH]c2cc(Cl)c(F)cc2c1CCl 587627902 CKQXBUUNPOUTRC-UHFFFAOYSA-N 246.112 4.262 50 1 BIGF C=C(C)[C@@H]1CCC(COO)=C2CC[C@H](C)[C@@H]2C1 85827031 OYLVRNLKRWKWJA-ZOWXZIJZSA-N 236.355 4.195 50 1 BIGF biogenic,in-vitro C=CC(=CBr)CC[C@@H](Cl)C(=C)C 2356444195 OGYXYZYGQVDGED-SNVBAGLBSA-N 249.579 4.415 50 1 BIGF C/C(C=O)=C1/CC=C2CCC[C@H](C)[C@@]2(C)C1 238756311 WTUVXIFXFIAAKL-GZZWPOOQSA-N 218.340 4.048 50 1 BIGF CC(C)=CCCC(=CCCl)CCl 2356534906 RUYDNRFMMYEACM-UHFFFAOYSA-N 207.144 4.137 50 1 BIGF C=CCSSc1nc2ccccc2s1 113257026 BTIKOIUASQFSJD-UHFFFAOYSA-N 239.390 4.223 50 1 BIGF CC[C@H](SC)SS/C=C/CSC 238766245 DZJRUOMRYXTKNL-WVXIBAHESA-N 240.484 4.344 50 1 BIGF CCCC1(CCC)CC2(CCCCC2)OO1 43574740 AZSXRJZRIMQEIT-UHFFFAOYSA-N 226.360 4.380 50 1 BIGF CC(C)=CCC[C@@H](C)/C=C/C=C(\C)C=O 14822951 DXFCFHRPCRADJT-CCMGXLSQSA-N 206.329 4.070 50 1 BIGF C=C1CC[C@H](C(C)C)[C@@H]2C=C(C)CC[C@]12OO 2356796014 MSGSPYZLJRMMQC-ILXRZTDVSA-N 236.355 4.193 50 1 BIGF [C-]#[N+][C@@H]1C[C@]2(C)[C@H]3C[C@H](C(C)C)[C@@H]2C[C@]1(C)C3 238783937 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239.384 4.313 50 1 BIGF C=C1CCC=C(C)CC[C@@H]2[C@@H]([C@H]1OO)C2(C)C 2356558912 PSQPIEFJWFLEMU-RDBSUJKOSA-N 236.355 4.193 50 1 BIGF CC1(C)CSSC(C)(C)CSS1 14764807 WCKICOGPGWMDTA-UHFFFAOYSA-N 240.484 4.320 50 1 BIGF biogenic CC1=C(C=CCl)C[C@@H](Cl)[C@@](C)(Cl)C1 2356740801 LAOVFJOKZZYETK-ZJUUUORDSA-N 239.573 4.454 50 1 BIGF CC(C=O)=C1CC=C2CCC[C@H](C)[C@@]2(C)C1 2356436002 WTUVXIFXFIAAKL-SWLSCSKDSA-N 218.340 4.048 50 1 BIGF C=C/C(=C/Br)CC[C@@H](Cl)C(=C)C 85856491 OGYXYZYGQVDGED-UJICNMFASA-N 249.579 4.415 50 1 BIGF C=C(CCC=C(C)C)[C@H]1CC=C(C=O)CC1 13377610 JZLKKMAUZMMUMS-HNNXBMFYSA-N 218.340 4.214 50 1 BIGF biogenic CCc1c(CCl)[nH]c2c(C)cc(Cl)cc12 587623746 OGXPKNLTYORLLA-UHFFFAOYSA-N 242.149 4.431 50 1 BIGF CC1=C[C@@H]2C(=CC1)[C@](C)(OO)CC[C@H]2C(C)C 2356807335 WGNCSJGPSKPMSC-KCQAQPDRSA-N 236.355 4.193 50 1 BIGF CC(C=O)=C1CC=C2CCC[C@H](C)[C@]2(C)C1 2356436003 WTUVXIFXFIAAKL-WFASDCNBSA-N 218.340 4.048 50 1 BIGF CC(C)=CCC[C@H](C)/C=C/C=C(\C)C=O 14822950 DXFCFHRPCRADJT-NBUROMFUSA-N 206.329 4.070 50 1 BIGF CCc1[nH]c2ccc(F)c(Cl)c2c1CCl 587627756 AGGBZIFBVJJFMP-UHFFFAOYSA-N 246.112 4.262 50 1 BIGF C=C(C)[C@@H]1CCC(C=O)=C2CC[C@@H](C)[C@H]2CC1 2356779836 GSSVUAIBNWXEIW-UMVBOHGHSA-N 232.367 4.294 50 1 BIGF C=C1CCC[C@]2(C)CC[C@@H](C(C)C)[C@H](N=C=O)[C@@H]12 238744602 WPVDXORCCXLRED-XUWVNRHRSA-N 247.382 4.119 50 1 BIGF CC[C@@H](C)SSC=CCSC 2356385204 JGNQVQXPVYETOK-MRVPVSSYSA-N 208.417 4.043 50 1 BIGF CC(C)c1ccc(C(=O)[C@@H](Cl)C(C)C)cc1 32189410 NXIZIZDUXMUGEW-ZDUSSCGKSA-N 238.758 4.256 50 1 BIGF in-vitro CCCCCC[C@@H]1CC(=O)CCSS1 14439127 DYUQFBWONXHIHC-LLVKDONJSA-N 232.414 4.070 50 1 BIGF biogenic C=C1C[C@](C)(C=CCl)[C@H](Cl)C[C@H]1Cl 2356641557 UIGKAXNXTQIYIW-BBBLOLIVSA-N 239.573 4.310 50 1 BIGF C1SCSSSCSS1 14438631 ZOJCTXCAPUGEKN-UHFFFAOYSA-N 234.483 4.017 50 1 BIGF in-man CCc1c(CCl)[nH]c2cc(Cl)c(F)cc12 587628069 HAPXIVKIRZQLLA-UHFFFAOYSA-N 246.112 4.262 50 1 BIGF CCCCC[C@H]1SS[C@H](C)S1 95620585 MLOZURMZWJZSCN-HTQZYQBOSA-N 208.417 4.367 50 1 BIGF endogenous,in-man C=C[C@]1(C)CC[C@@H](C(C)=CC=O)C[C@H]1C(=C)C 2356423655 ADFHFVGFMLRVNO-OWCLPIDISA-N 232.367 4.316 50 1 BIGF