smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(O)Cc1cccc(NC(=O)CCc2cc(O)c(O)c(O)c2)c1 35274849 AFZJAEOZRFMRRE-UHFFFAOYSA-N 331.324 2.002 10 1 EECF O=c1cc(CNCc2cccc([N+](=O)[O-])c2)oc2ccc(O)c(O)c12 71341152 ATMABIXZTRCTSQ-UHFFFAOYSA-N 342.307 2.402 10 1 EECF COc1cc2c(c(O)c1OC)C(=O)[C@@H](Cc1ccc(O)c(O)c1)CO2 230516502 IWDPSYVRXCJSRF-JTQLQIEISA-N 346.335 2.255 10 1 EECF Cn1c(=O)c(C2=NN[C@H](c3ccccc3O)C2)c(O)c2ccccc21 3846543 PVUCQJGJBIMRSU-ZDUSSCGKSA-N 335.363 2.388 10 1 EECF biogenic COc1ccc([C@@H]2C[C@@H](c3ccc(O)cc3O)NN2C(C)=O)c(O)c1 28137822 RLHVTHFMZRZMPK-HOTGVXAUSA-N 344.367 2.351 10 1 EECF COC1=C(O)C(C)=C[C@H]2C(=O)c3cc(O)c(OC)c(O)c3C(=O)[C@H]12 2356771119 QNTZOEOTXIDYKV-RDDDGLTNSA-N 332.308 2.094 10 1 EECF CCC[C@H]1O[C@H](CC(=O)O)C[C@]23O[C@]12C(=O)c1ccccc1C3=O 238733990 WVRWIGGCJAKRAH-BGOALBTHSA-N 330.336 2.006 10 1 EECF O=C1c2ccccc2C(=O)c2c(S(=O)(=O)c3ccccc3)noc21 45335607 CNIUQSGPRNCEBI-UHFFFAOYSA-N 339.328 2.283 10 1 EECF COc1cc([C@@H]2OC[C@H](Cc3ccc(O)c(O)c3)[C@@H]2CO)ccc1O 2356330181 HBBXOCRPFXCLKC-NJSLBKSFSA-N 346.379 2.351 10 1 EECF COC(=O)c1cccc2[nH]c(-c3ccc(N(C)CCO)cc3)nc12 587193358 ZLNXZDVOGYBVRW-UHFFFAOYSA-N 325.368 2.445 10 1 EECF Cc1oc2c(c1C(=O)Oc1cccnc1)C(=O)c1ncccc1C2=O 1857760065 GYSDMHZEXAUXGU-UHFFFAOYSA-N 334.287 2.373 10 1 EECF CC(C)[C@H](O)c1cc2c([nH]1)C(=O)c1cc([C@@H](O)C(C)C)[nH]c1C2=O 14721888 LYYNFZYGNXMEQX-HOTGVXAUSA-N 330.384 2.497 10 1 EECF biogenic COc1ccc2c(c1)c1c(n2C)[C@H]2C[C@H]3C(=O)OC[C@H]3[C@@H](C1)N2C 2356424192 QBWRCKLMBISIJV-MUIFIZLQSA-N 326.396 2.277 10 1 EECF CC=C(C)C(=O)OCc1occ2c1C(=O)c1c(O)ccc(O)c1C2=O 2356521870 PGKFJBKHGCDKBF-UHFFFAOYSA-N 342.303 2.476 10 1 EECF COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc(O)c1O 14437112 HVPOSSMBPDMQAY-UHFFFAOYSA-N 346.291 2.300 10 1 EECF biogenic COc1ccc(N2CCN(CCCCN3CCCC3=O)CC2)cc1 299854184 VOYMHKCZOZTWGB-UHFFFAOYSA-N 331.460 2.220 10 1 EECF CCOC(=O)c1cnc(-c2cc(N(C)C)ccc2OCC)[nH]c1=O 169335210 OHISGSIDROESPI-UHFFFAOYSA-N 331.372 2.078 10 1 EECF CCOCc1c(O)cc2c(c1OC)C(=O)c1cccc(O)c1C2=O 5859343 DAKLDKOSNBQSKK-UHFFFAOYSA-N 328.320 2.418 10 1 EECF biogenic COc1c(O)c(O)c2c(=O)cc(-c3c(O)cccc3O)oc2c1OC 14436614 JJBOLVRIGHFVHG-UHFFFAOYSA-N 346.291 2.300 10 1 EECF biogenic COc1ccc2c(c1O)CN1CCc3cc(CO)c(O)cc3[C@@H]1C2 238756756 WQHQWBLCZPRPBJ-INIZCTEOSA-N 327.380 2.254 10 1 EECF CCn1cc2c3c(cccc31)[C@@H]1C[C@@H](C(=O)OCCO)CN(C)[C@@H]1C2 29482970 LKSTYTVVPYKJOD-UWWQBHOKSA-N 342.439 2.157 10 1 EECF O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1cccc(F)c1 40896021 VIHBNQNYEOBJEB-UHFFFAOYSA-N 339.333 2.216 10 1 EECF O=c1c(O)c(/C=C/c2ccc(O)c(O)c2)oc2c(O)c(O)ccc12 653916407 URDDCIYKTSBIKG-QHHAFSJGSA-N 328.276 2.491 10 1 EECF Nc1ccc(CCN[C@@H](CO)c2ccc(O)c3nc(O)ccc23)cc1 1857766565 QHTCXINUJQYURQ-INIZCTEOSA-N 339.395 2.094 10 1 EECF CN(C)CCNC(=O)Nc1csc2c1C(=O)c1ccccc1C2=O 72106700 UNDHBOZWNFFIRN-UHFFFAOYSA-N 343.408 2.207 10 1 EECF CN(CCO)c1ccc(-c2nc3c(C(=O)O)cc(F)cc3[nH]2)cc1 587192736 ASNYWWRPBZSIJZ-UHFFFAOYSA-N 329.331 2.496 10 1 EECF COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(O)c1O 13558332 WCZBBVLCJJAASE-UHFFFAOYSA-N 334.324 2.363 10 1 EECF CC(=O)c1sc(NNS(=O)(=O)c2ccc(C)cc2)nc1C 64446604 ZDIVKWSZMKLASW-UHFFFAOYSA-N 325.415 2.268 10 1 EECF COc1cc(CO)cc2c1C(=O)c1c(cc(O)c(Cl)c1O)C2=O 13386733 LAWIYIBDGDHAKG-UHFFFAOYSA-N 334.711 2.028 10 1 EECF biogenic CN1C(=O)c2ccc(OC(=O)CCCc3ccc(N)cc3)cc2C1=O 53295493 BVYZWEJJKJYGFW-UHFFFAOYSA-N 338.363 2.423 10 1 EECF CC=C1CN2[C@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@@H]4[C@H]2C[C@H]1[C@H]3[C@@H]5O 2356611978 QFJCZEAKZSDBCK-SZTFBZTMSA-N 338.451 2.165 10 1 EECF CO[C@@H]1C2=C(C)[C@H](OC)O[C@]2(OC)C[C@@H]2CC[C@H](O)[C@H](C)[C@]21C 85691297 CLQUNRBWTPVVAG-ITYXCZMVSA-N 326.433 2.480 10 1 EECF endogenous,in-man Cn1cc(C(=O)C(=O)NCCc2ccc(O)c(O)c2)c2ccccc21 26285204 OXGAQZWDUJCFRQ-UHFFFAOYSA-N 338.363 2.131 10 1 EECF O=C(O)C=Cc1cc(O)c2c(c1)[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O2 2356551091 PYEAAJNVJSVIIA-PXAZEXFGSA-N 344.319 2.111 10 1 EECF COc1cc(-c2oc3c(O)c(O)cc(O)c3c(=O)c2OC)ccc1O 14437004 PWJLQVDWQPUCIF-UHFFFAOYSA-N 346.291 2.300 10 1 EECF biogenic O=C1c2ccccc2C(=O)c2c1ccc1nc(C[C@@H]3COCCO3)[nH]c21 586909122 FHTKYEQRUDPFCP-LLVKDONJSA-N 348.358 2.296 10 1 EECF COc1c(O)c(O)c2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c1O 14437213 HGANUTRTBCXELR-UHFFFAOYSA-N 346.291 2.300 10 1 EECF biogenic COc1cc(O)cc2c1C(=O)[C@H]1OCc3c(ccc(O)c3O)[C@H]1O2 13410942 XILDQPIWFUPOAO-IAGOWNOFSA-N 330.292 2.027 10 1 EECF biogenic,in-vitro Cc1cnc(SCCC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)nc1 28636277 QHFXOQWZPKCLKM-UHFFFAOYSA-N 335.341 2.470 10 1 EECF COc1cc2c(cc1OC)-c1c(O)c(O)cc3c1[C@H](C2)N(C)C[C@H]3O 95099636 FHTBRYUTSCDWRN-GXTWGEPZSA-N 343.379 2.358 10 1 EECF biogenic,in-vitro CCOC(=O)c1cc(C(=O)O)cc2c1C(=O)c1cccc(O)c1C2=O 199900866 VHBBNZOLKSMMFC-UHFFFAOYSA-N 340.287 2.043 10 1 EECF COc1cc2c(cc1O)[C@@H](O)[C@@H](c1ccc(OC)c(O)c1O)CO2 238788865 PHMRVGDCZZHAEV-MEBBXXQBSA-N 334.324 2.030 10 1 EECF O=C(O)/C=C/c1ccc2c(c1)O[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O2 136424655 FFMAMRFQOOHFDW-QFNLJVBBSA-N 344.319 2.069 10 1 EECF COc1cc(-c2cc(=O)c3c(O)c(O)c(OC)cc3o2)cc(O)c1O 197935021 XYOKNMBRYQZPNA-UHFFFAOYSA-N 346.291 2.300 10 1 EECF CC(=O)Oc1cccc2c1C(=O)[C@@H]1CC=C[C@H](OC(C)=O)[C@H]1C2=O 104289486 NPMJTXFWZBYDJF-INWMFGNUSA-N 328.320 2.115 10 3 EECF CS(=O)(=O)Nc1ccc(O)c(-c2nc3ccc(Cl)nc3[nH]2)c1 586949264 RQMRBXKTBXMXIH-UHFFFAOYSA-N 338.776 2.355 10 1 EECF COC(=O)/C=C1/C(=O)N(c2cc(O)cc(O)c2O)c2ccccc21 36472925 RSQKQBWNKRMGCZ-DHZHZOJOSA-N 327.292 2.038 10 1 EECF COc1cc([C@H]2OC[C@H](Cc3ccc(O)c(O)c3)[C@@H]2CO)ccc1O 95099105 HBBXOCRPFXCLKC-CKFHNAJUSA-N 346.379 2.351 10 1 EECF biogenic,in-vitro O=C1c2cnncc2C(=O)c2nc3cc(C(F)(F)F)ccc3nc21 28651648 JUMAJRYRBLTOKZ-UHFFFAOYSA-N 330.225 2.214 10 1 EECF CS(=O)(=O)Nc1ccc(O)c(-c2nc3cc4cn[nH]c4cc3[nH]2)c1 586948659 REHUSEZTVQLVAQ-UHFFFAOYSA-N 343.368 2.183 10 1 EECF COc1cc(O)c2c(c1)C(=O)c1cc(OC)c(C(=O)O)c(C)c1C2=O 14814459 NMWBOZDUBZMGRM-UHFFFAOYSA-N 342.303 2.191 10 1 EECF biogenic COc1cc2c(cc1OC)-c1c(O)c(O)cc3c1[C@@H](C2)N(C)C[C@H]3O 2356698611 FHTBRYUTSCDWRN-TZMCWYRMSA-N 343.379 2.358 10 1 EECF Cc1cn2cc(COc3ccc(N4CCNCC4)cc3)nc2c(C)n1 1772643245 JJBFELUNIGTTHQ-UHFFFAOYSA-N 337.427 2.335 10 1 EECF C[C@@H]1CC2=C([C@H]3C(=O)c4c(O)ccc(O)c4C(=O)[C@H]3C=C2)[C@H](O)C1 2356341878 ZLYLTASRBWKNSI-RERXCJRKSA-N 326.348 2.366 10 1 EECF O=C1c2ccccc2C(=O)c2c1ccc1nc(C3(O)CCOCC3)[nH]c21 586913163 IULIXHDVIXKXPL-UHFFFAOYSA-N 348.358 2.336 10 1 EECF O=c1ccc2cc3c(cc2o1)O[C@@H](c1ccc(O)c(O)c1)[C@H](CO)O3 1857639687 LSZDBZCFYHVDIN-WMZOPIPTSA-N 342.303 2.078 10 1 EECF O=c1ccc2cc3c(cc2o1)O[C@H](c1ccc(O)c(O)c1)[C@@H](CO)O3 1857646834 LSZDBZCFYHVDIN-SJLPKXTDSA-N 342.303 2.078 10 1 EECF CN(C)/N=N\c1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1 101377307 LVVFDUFLAXFCSO-VLGSPTGOSA-N 332.385 2.366 10 1 EECF CCCCSc1n/c(=C\c2ccc(N(C)C)cc2)c2nnnn12 5582898 QVAOTNYLVQHLIM-KAMYIIQDSA-N 328.445 2.025 10 1 EECF CCCCCOc1cc(Cn2cnc3c(N)ncnc32)cc(O)c1O 49088005 HZOJWPLUHVJMEL-UHFFFAOYSA-N 343.387 2.437 10 1 EECF C[C-](/N=N/c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1cccnc1 169693887 BXJUFZCJUDMOSN-WUKNDPDISA-N 334.337 2.321 10 1 EECF Cn1cc(C=C2C(=O)OC(C)(C)OC2=O)c2cc([N+](=O)[O-])ccc21 96929602 KMWWUXRWXPMPQE-UHFFFAOYSA-N 330.296 2.306 10 1 EECF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](OC)C2=O 29037467 KTQFOHHZQDGISL-IAGOWNOFSA-N 332.308 2.143 10 1 EECF biogenic CC1(C)OC(=O)C(=CNc2ccc(Cl)c(C(=O)O)c2)C(=O)O1 101954042 ANYZADJXMKGAEN-UHFFFAOYSA-N 325.704 2.170 10 1 EECF C[C@@H]1O[C@@H](Nc2ccc(/N=N\c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 100443652 XGASUXNFWLJGAS-AHYXFOHMSA-N 343.383 2.341 10 1 EECF COC(=O)c1c2c(n(-c3ccccc3)c1N)C(=O)c1ncccc1C2=O 40391652 PZKJIDQQPZADAV-UHFFFAOYSA-N 347.330 2.017 10 1 EECF COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc(O)c1O 14436749 ZMQFEBINFTWTLH-UHFFFAOYSA-N 346.291 2.300 10 1 EECF biogenic COC(=O)C(/N=N\c1c(C)n(C)n(-c2ccccc2)c1=O)=C(/O)OC 102659782 DONWRONNQYLBQG-CELSGOLJSA-N 346.343 2.115 10 1 EECF O=C(O)[C@@H](Cc1c[nH]c2ccccc12)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 20031952 VRRUDEDVPFXHEH-IJEWVQPXSA-N 338.363 2.115 10 1 EECF C/C=C1\CN2[C@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@H]4[C@@H]2C[C@@H]1[C@@H]3[C@@H]5O 238736274 QFJCZEAKZSDBCK-CZDONVCXSA-N 338.451 2.165 10 1 EECF COc1cc2oc3c(c(=O)c2c(O)c1O)-c1ccccc1O[C@H]3O 13404451 YXNPWWDSZATZRH-QGZVFWFLSA-N 328.276 2.263 10 1 EECF biogenic COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)c(O)c3o2)cc1OC 14437277 WTGSDFJZUGAHBH-UHFFFAOYSA-N 346.291 2.300 10 1 EECF endogenous,in-man COc1ccc(N2CCN(CCCn3ccnc3[N+](=O)[O-])CC2)cc1 96938747 XKMSEMWLQKXGLD-UHFFFAOYSA-N 345.403 2.012 10 1 EECF O=C1c2nccc(-c3ccccc3[N+](=O)[O-])c2C(=O)c2c1[nH]ccc2=O 26961625 SQGQTACESPGMNK-UHFFFAOYSA-N 347.286 2.121 10 1 EECF NS(=O)(=O)c1ccc(Nc2ncc(-c3ccc(O)c(O)c3)o2)cc1 64512754 OOPUEIPMZHMRKF-UHFFFAOYSA-N 347.352 2.144 10 1 EECF C[C@H]1Cc2c(O)cc3c(c2[C@@H](O)C1)C(=O)c1c(O)ccc(O)c1C3=O 2356716498 NXMMIDHKNNDZHM-CPFSXVBKSA-N 340.331 2.195 10 1 EECF CCOC(=O)/C=C/c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O 40505432 WGKSZKUTLYMGNO-BQYQJAHWSA-N 338.315 2.450 10 1 EECF COc1cc(/C=C2\SC(N=c3cc[nH]cc3)=NC2=O)ccc1O 95755322 IKJSUUVOPJFZGX-ZROIWOOFSA-N 327.365 2.300 10 1 EECF N=c1oc2c(O)c(O)ccc2cc1C(=O)Nc1cccc(CO)c1 26489920 NDECNEMHQRGOKL-UHFFFAOYSA-N 326.308 2.068 10 1 EECF Cc1cc(C)c2c(c1O)[C@@H](NC(=O)CN1CCOCC1)C(C)(C)C2 26168455 LFBWWEAIEIQUBE-GOSISDBHSA-N 332.444 2.081 10 1 EECF O=C(O)C=Cc1ccc2c(c1)O[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O2 2356486813 FFMAMRFQOOHFDW-SJLPKXTDSA-N 344.319 2.069 10 1 EECF O=Cc1ccn(CCCCNC(=O)/C=C/c2ccc(O)c(O)c2)c1 238773176 FSOWXZAERWXWJL-GQCTYLIASA-N 328.368 2.322 10 1 EECF COc1cc(CCCO)cc2c1O[C@H](c1ccc(O)c(O)c1)[C@H]2CO 238774908 BRXZKNYGADMTLG-KBXCAEBGSA-N 346.379 2.241 10 1 EECF Oc1nc(O)c2ccc(-c3ccc(O)c(CN4CCCC4)c3)nc2n1 587559439 YIDHEFFYPDBHKF-UHFFFAOYSA-N 338.367 2.404 10 1 EECF C[C@H]1CN(c2ccccn2)CCN1CCC(=O)Nc1ccc(N)cc1 29548431 UKXAKQZMPLLQIM-HNNXBMFYSA-N 339.443 2.203 10 1 EECF COc1cc(O)c2c(c1)C(=O)c1cc(CC(C)=O)cc(O)c1C2=O 14819823 FFOGSAGIEHCVNT-UHFFFAOYSA-N 326.304 2.013 10 1 EECF biogenic CC(C)(C)c1cc(I)c(O)c(CNC(N)=O)c1 27768656 ULUUXWPYPVMNRR-UHFFFAOYSA-N 348.184 2.463 10 1 EECF CC(=O)OC[C@]1(C)CC[C@H](O)[C@@]2(C)c3ccc(O)c(O)c3C(=O)C[C@H]12 2356652758 OQLIQBVKXKNARA-PDWMJMLSSA-N 348.395 2.282 10 1 EECF O=C1OC[C@@H](Cc2ccc(O)c(O)c2)[C@@H]1Cc1ccc(O)c(O)c1 3589219 NXJDDTDNGCHIGR-OLZOCXBDSA-N 330.336 2.083 10 1 EECF biogenic COCc1c(O)cc2c(c1O)C(=O)c1ccc(OC)c(OC)c1C2=O 225601076 NYOXRGCLRUUXTR-UHFFFAOYSA-N 344.319 2.037 10 1 EECF CN(C)CCn1c2c(c3ccccc3c1=O)C(=O)c1cc(O)ccc1-2 45497618 MVXFUQCAZVAAAE-UHFFFAOYSA-N 334.375 2.480 10 1 EECF Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@@H](O)[C@@]2(C)CO 2356358478 PTDFDQOICMYXKP-YJYMSZOUSA-N 326.348 2.191 10 1 EECF CC(=O)N1[C@H]2Cc3cc(O)c(O)cc3[C@@H]1Cc1cc(O)c(O)cc12 27859253 NQWWRBREYALKBM-KBPBESRZSA-N 327.336 2.252 10 1 EECF CCn1cc2c3c(cccc31)[C@@H]1C[C@H](C(=O)OCCO)CN(C)[C@H]1C2 58475016 LKSTYTVVPYKJOD-ZVZYQTTQSA-N 342.439 2.157 10 1 EECF COc1cc(/C=C/C(=O)OCCc2ccc(O)c(O)c2)ccc1N 653857540 RNRCSBCOTVVEJM-QPJJXVBHSA-N 329.352 2.488 10 1 EECF OCCN1CCc2c(cc(O)c(O)c2Cl)[C@@H](c2ccc(O)cc2)C1 27848601 HJRPNGSEOMMOOX-OAHLLOKOSA-N 349.814 2.439 10 1 EECF CN(C)CCNC(=O)c1cccc2c(N)c3cccc(F)c3nc12 27731008 QEHXKZSBSOBCGM-UHFFFAOYSA-N 326.375 2.401 10 1 EECF in-vitro COC(=O)/C(N=Nc1c(C)n(C)n(-c2ccccc2)c1=O)=C(/O)OC 299813087 DONWRONNQYLBQG-JKEFLYSTSA-N 346.343 2.115 10 1 EECF CCOC(=O)CN(C)C[C@@H]1CCc2c(n(C)c3ccccc23)C1=O 1857535168 GZBRIICVPKAWNO-ZDUSSCGKSA-N 328.412 2.418 10 1 EECF O=C(O)C=Cc1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](CO)O2 2356395657 RVKSBQRLCFURSH-AEFFLSMTSA-N 344.319 2.069 10 1 EECF O=[N+]([O-])c1cccc2nc3ccccc3c(NCCNCCO)c12 6005735 WWCHZSZUXCSNOQ-UHFFFAOYSA-N 326.356 2.290 10 1 EECF COc1ccc2c(c1OC)C(=O)c1ccc(OC)c(OC)c1C2=O 238757436 WGCZLONACVTLCZ-UHFFFAOYSA-N 328.320 2.496 10 1 EECF COc1ccccc1C(=O)NC1=N[C@H](c2ccccc2F)CC(=O)N1 6817954 JJKSCVJXEXSCGO-AWEZNQCLSA-N 341.342 2.181 10 1 EECF CS(=O)(=O)Nc1ccc(O)c(-c2nc3cc4c(cc3[nH]2)OCO4)c1 586948296 MZZUHYTZWNSQJG-UHFFFAOYSA-N 347.352 2.036 10 1 EECF C/C=C1/CN2[C@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@H]4[C@@H]2C[C@@H]1[C@@H]3[C@@H]5O 238759909 QFJCZEAKZSDBCK-GBFLCHMQSA-N 338.451 2.165 10 1 EECF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(OC)c1)C(=O)C2=O 957811012 FEYWBXIFFOEJAN-KRWDZBQOSA-N 330.292 2.001 10 1 EECF COP(=O)(OC)C(=[N+]=[N-])[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587407857 JIUVSLJOXVSWIX-CQSZACIVSA-N 339.288 2.415 10 1 EECF CCn1c(/C=C2\SC(=S)N(CC(=O)O)C2=O)nc2ccccc21 1857765525 UDYHVWXJAAGRTN-XFFZJAGNSA-N 347.421 2.342 10 1 EECF COc1ccc(N2CCN(CC(=O)Nc3ncc(C)s3)CC2)cc1 36046443 VMGMAZRKBULOTR-UHFFFAOYSA-N 346.456 2.221 10 3 EECF CCOC(=O)[C@]1(C)[C@H](C)NC(=O)N(C)[C@@H]1c1ccc(N(C)C)cc1 473155253 QWEGDTKWVOIOJG-WBHUJUFNSA-N 333.432 2.407 10 1 EECF COc1cc(CCCO)cc2c1O[C@@H](c1ccc(O)c(O)c1)[C@H]2CO 2356553478 BRXZKNYGADMTLG-KSSFIOAISA-N 346.379 2.241 10 1 EECF CO[C@@H]1C2=C(C)[C@H](OC)O[C@]2(OC)C[C@@H]2CC[C@H](O)[C@@H](C)[C@]21C 85691296 CLQUNRBWTPVVAG-SUEGMPQWSA-N 326.433 2.480 10 1 EECF in-man CN(C)CCNC(=O)c1cccc2c(N)c3cc(F)ccc3nc12 27724580 FMVQSRBVSRGJFN-UHFFFAOYSA-N 326.375 2.401 10 1 EECF CCC(C)(C)n1nnnc1CN1CCN(c2ccc(OC)cc2)CC1 19499758 OPOCDRQQXCSAPS-UHFFFAOYSA-N 344.463 2.149 10 3 EECF COc1ccc(C=CC(=O)NCCc2cc(O)c(O)c(O)c2)cc1 2356587445 KZCSZLWASCILFY-UHFFFAOYSA-N 329.352 2.184 10 1 EECF [18F]c1ccc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)cn1 102899933 NAIGOHVHPOGNLZ-AWDFDDCISA-N 328.378 2.314 10 1 EECF CCOC(=O)[C@H]1C(C)=Nc2ncnn2[C@H]1c1ccc(N(C)C)cc1 169690513 WORXZIXWBVNXOD-GJZGRUSLSA-N 327.388 2.219 10 1 EECF C/C=C\c1cc2c(c(=O)o1)-c1c(O)c(O)c(OC)c(C(=O)O)c1CO2 207601249 PBCHQXZFXJSKDT-ARJAWSKDSA-N 346.291 2.350 10 1 EECF Cc1nc2c(C(=O)NCc3ccc(F)cc3)cnn2c(O)c1Cl 4100871 YGZUZUYUSBPDNL-UHFFFAOYSA-N 334.738 2.466 10 1 EECF CCOC(=O)c1c2c(n3cccc(F)c13)C(=O)c1ncccc1C2=O 40828281 DPWMKZXYJUTMAM-UHFFFAOYSA-N 338.294 2.426 10 1 EECF Cc1nc(/N=N/Cc2ccc(O)cc2O)cc(N2CCOCC2)n1 169693073 PWRYWKZVSPUKQR-LVZFUZTISA-N 329.360 2.317 10 1 EECF CC(=O)Oc1cccc2c1C(=O)[C@@H]1CC=C[C@@H](OC(C)=O)[C@H]1C2=O 104289480 NPMJTXFWZBYDJF-XPKDYRNWSA-N 328.320 2.115 10 3 EECF O=C1Cc2cc3c(cc2-c2cc4ccc5c(c4c[n+]21)OCO5)OCO3 95914097 JNPLWCXADMYAJM-UHFFFAOYSA-N 334.307 2.448 10 1 EECF biogenic,in-vitro O=C1/C(=C\c2ccc(O)c(O)c2)NC(=S)N1Cc1ccc(O)cc1 474609969 YHCWHSLXDSKXLS-NTUHNPAUSA-N 342.376 2.061 10 1 EECF CCOCc1c(O)cc2c(c1O)C(=O)c1ccc(OC)cc1C2=O 14811246 VCBJYSBGFCZMKY-UHFFFAOYSA-N 328.320 2.418 10 1 EECF biogenic CCc1nc(N)nc(N)c1-c1ccc2ccc[n+](CCCOC)c2c1 24800772 AKHGQFJJDOXYFM-UHFFFAOYSA-O 338.435 2.348 10 1 EECF in-vitro COC(=O)c1ccnc2[nH]c(/C=C/c3cc(O)c(O)c(OC)c3)nc12 587786266 SDRQWVKQARTFFX-ONEGZZNKSA-N 341.323 2.335 10 1 EECF O=c1ccc2cc3c(cc2o1)O[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O3 1857760331 GMRIKLNJVBWXER-WMZOPIPTSA-N 342.303 2.078 10 1 EECF CC(C)(O)[C@@H]1Cc2c(c(CO)cc3c2C(=O)c2ccccc2C3=O)O1 13383131 FSMCCTPYIROVRO-HNNXBMFYSA-N 338.359 2.029 10 1 EECF biogenic COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](OC)C2=O 29037466 KTQFOHHZQDGISL-SJORKVTESA-N 332.308 2.143 10 1 EECF biogenic CCOc1ccc([C@H]2CC(=O)NC(NC(=O)c3ccccc3)=N2)cc1 6870066 VACAQOAIZRSOHI-MRXNPFEDSA-N 337.379 2.432 10 1 EECF Nc1ccnc2c1C(=O)c1c(-c3ccccc3[N+](=O)[O-])ccnc1C2=O 26961818 CJSJGUVEESPREB-UHFFFAOYSA-N 346.302 2.409 10 1 EECF COc1cc(O)c2c(c1)C(=O)c1cc(C)c([C@@H](C)O)c(O)c1C2=O 2356553225 RWBIDWXBAYKASZ-MRVPVSSYSA-N 328.320 2.244 10 1 EECF COc1cc(C(=O)O)cc2c1C(=O)c1c(OC)ccc(OC)c1C2=O 3810502 JWPHKMAIBMGJKV-UHFFFAOYSA-N 342.303 2.186 10 1 EECF CCOC(=O)c1cnc2c(/N=N\c3ccccc3)c(N)nn2c1N 15974468 PDIAEKUQDRSQIV-VXPUYCOJSA-N 325.332 2.486 10 1 EECF COC(=O)Cc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12 84669996 UEQHDXPULQECAY-UHFFFAOYSA-N 342.303 2.292 10 1 EECF CCc1cc(C)cc(CC)c1[C@@H]1C(=O)N2CCO[C@H](C)CN2C1=O 103192091 XYFFMHAAAAZOKT-CXAGYDPISA-N 330.428 2.208 10 1 EECF CCn1cc2c3c(cccc31)[C@H]1C[C@@H](C(=O)OCCO)CN(C)[C@H]1C2 29482979 LKSTYTVVPYKJOD-KYJSFNMBSA-N 342.439 2.157 10 1 EECF O=C(C(=O)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1)c1ccccc1 96932353 MNRVLRFPBJKDQW-UHFFFAOYSA-N 336.307 2.300 10 1 EECF Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=N\N(C)C)cc2)n1 18115164 UUGCITSGYRJKBG-ZPHPHTNESA-N 334.405 2.455 10 1 EECF COc1ccc(C=CC(=O)OCC(=O)c2ccc(O)c(O)c2)cc1O 2356693234 DAFPSPBZCRCOAU-UHFFFAOYSA-N 344.319 2.251 10 1 EECF Cc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(O)c(O)c1C)O2 139743648 KKFIHMPCTYNQNZ-UHFFFAOYSA-N 332.264 2.443 10 1 EECF CNC(=O)[C@H]1C[C@@H]1c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587234213 CVRHVQUDTJLCOG-STQMWFEESA-N 345.358 2.188 10 1 EECF Cn1c(O)c(/N=N/C(=O)CNC(=O)c2cccnc2)c2ccccc21 101793674 WSSOTIGWTCDMEJ-QZQOTICOSA-N 337.339 2.319 10 1 EECF CCC[C@H](O)Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O 14811467 JDURWHCPXLVPDX-JTQLQIEISA-N 342.347 2.282 10 1 EECF biogenic O=C1c2cc(O)cc(O)c2C(=O)c2c1cc(O)c([C@H]1CCCO1)c2O 224229501 HNSPRVOMYWIIDS-GFCCVEGCSA-N 342.303 2.136 10 1 EECF CCO[C@H]1c2ccc(O)c(O)c2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O 14436102 NQOFTXRHCNWFGZ-XHSDSOJGSA-N 334.324 2.081 10 1 EECF COc1ccc2c(c1)C(=O)c1c-2n(CCCN)c(=O)c2cc(N)ccc12 95594872 DUCVSNZROIGLNF-UHFFFAOYSA-N 349.390 2.153 10 1 EECF COC1=C(O)C(C)=C[C@@H]2C(=O)c3cc(O)c(OC)c(O)c3C(=O)[C@H]12 85644844 QNTZOEOTXIDYKV-WRWORJQWSA-N 332.308 2.094 10 1 EECF biogenic,in-vitro CCCOc1ccc(N(C)C)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1 13755575 DPLCFJGPNXCCRN-UHFFFAOYSA-N 341.415 2.487 10 1 EECF COC(=O)c1cccc(Cn2cnc3c2C(=O)c2ccccc2C3=O)c1 1857772458 WJBRRJCQAXPZLV-UHFFFAOYSA-N 346.342 2.493 10 1 EECF CCOC(=O)c1c2c(n3cccc(F)c13)C(=O)c1cccnc1C2=O 40393141 BXHQQTYPTCMMRL-UHFFFAOYSA-N 338.294 2.426 10 1 EECF COc1ccc(CNS(=O)(=O)/C=C/c2ccc(O)c(O)c2)cc1 96917390 BKXNNBSQSVMOLR-CMDGGOBGSA-N 335.381 2.197 10 1 EECF O=C1CC=C(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1=O 584905346 APAOLMVDZOWNQC-UHFFFAOYSA-N 341.388 2.448 10 1 EECF in-vitro COc1cc2c(=O)c(-c3ccc(O)c(O)c3)c(OC)oc2c(O)c1O 238747718 FBAZEVPUSBTMRN-UHFFFAOYSA-N 346.291 2.300 10 1 EECF COC(=O)c1ccnc2[nH]c(/C=C\c3cc(O)c(O)c(OC)c3)nc12 587786264 SDRQWVKQARTFFX-ARJAWSKDSA-N 341.323 2.335 10 1 EECF CC(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 32297354 CCTIBFOBERZTCX-IAGOWNOFSA-N 332.308 2.117 10 1 EECF biogenic,in-vitro COc1cc(O)c2c(c1OC(C)=O)C(=O)c1cc(C)ccc1C2=O 84669120 YFFDTRDTDKEBTD-UHFFFAOYSA-N 326.304 2.410 10 1 EECF O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(F)c(O)c(F)c2)cc1 40846384 WAUVOCPAFUJJNQ-UHFFFAOYSA-N 330.268 2.379 10 1 EECF COc1ccc2nc3c(C(=O)NCCN(C)C)cccc3c(N)c2c1 27524735 SXNHIXQKNDCVNZ-UHFFFAOYSA-N 338.411 2.270 10 1 EECF CN(C)CCCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O 5665045 XRKKWONCWUJEKJ-UHFFFAOYSA-N 336.391 2.144 10 1 EECF COc1cc2c(c(O)c1OC)C(=O)[C@H](Cc1ccc(O)c(O)c1)CO2 2356435644 IWDPSYVRXCJSRF-SNVBAGLBSA-N 346.335 2.255 10 1 EECF COc1ccc([C@H]2C[C@@H](c3ccc(O)cc3O)NN2C(C)=O)c(O)c1 28137829 RLHVTHFMZRZMPK-JKSUJKDBSA-N 344.367 2.351 10 1 EECF COc1cc2c(c3c1OCO3)C(=O)c1c(O)cc(C)c(OC)c1C2=O 14647391 RMAGHKLFLJCABS-UHFFFAOYSA-N 342.303 2.222 10 1 EECF biogenic O=C(O)Cc1cc(O)c(O)c(Br)c1Br 199773812 WZCWYJGRTOEZPC-UHFFFAOYSA-N 325.940 2.250 10 1 EECF Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@@H](O)[C@]2(C)CO 2356358476 PTDFDQOICMYXKP-BFUOFWGJSA-N 326.348 2.191 10 1 EECF O=c1ccc2cc3c(cc2o1)OC[C@@H]([C@H](O)c1ccc(O)c(O)c1)O3 6091635 ZHXRTJYHLGJEEE-FUHWJXTLSA-N 342.303 2.078 10 1 EECF biogenic CC(=O)Oc1cccc2c1C(=O)[C@H]1CC=C[C@H](OC(C)=O)[C@H]1C2=O 104289494 NPMJTXFWZBYDJF-NOLJZWGESA-N 328.320 2.115 10 1 EECF CCn1cc2c3c(cccc31)[C@H]1C[C@H](C(=O)OCCO)CN(C)[C@@H]1C2 40374517 LKSTYTVVPYKJOD-YXJHDRRASA-N 342.439 2.157 10 1 EECF COc1ccc(O)c([C@@H]2[C@H](C(=O)O)c3ccccc3C(=O)N2C)c1 4563834 VBXYARLHJFDHPV-HZPDHXFCSA-N 327.336 2.396 10 1 EECF NCCNCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 64453586 JTXAZUGWMZLFFR-UHFFFAOYSA-N 347.418 2.151 10 1 EECF COc1cc2c(cc1OC)-c1c(O)c(O)cc3c1[C@@H](C2)N(C)C[C@@H]3O 2356698610 FHTBRYUTSCDWRN-OCCSQVGLSA-N 343.379 2.358 10 1 EECF COc1ccc([C@@]2(C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c(O)c1 963553336 SLGJZOOLZZPEBO-HNAYVOBHSA-N 343.379 2.277 10 1 EECF COc1ccc2c(c1)c1c(n2C)[C@H]2C[C@H]3C(=O)OC[C@@H]3[C@@H](C1)N2C 2356424195 QBWRCKLMBISIJV-YALNPMBYSA-N 326.396 2.277 10 1 EECF COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)c(Cl)c1C2=O 13386731 GFNBQXKNWQSVTJ-UHFFFAOYSA-N 334.711 2.028 10 1 EECF biogenic CNC[C@@]1(c2ccc(O)c(O)c2)CC(=O)c2cc(C)cc(N)c2O1 587388291 ZRJYLJFOADIYKX-GOSISDBHSA-N 328.368 2.069 10 1 EECF O=C(CN1C(=O)CSC1=S)Oc1ccc(C(F)(F)F)cc1 1772614506 HWCOKKIPJHMQBE-UHFFFAOYSA-N 335.328 2.471 10 1 EECF COc1ccc2c(c1)CCN2Cc1cnc2nc(N)nc(N)c2c1C 8536381 HPIFEYOJUAALDG-UHFFFAOYSA-N 336.399 2.069 10 1 EECF CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)C[C@H]1c1ccco1 1911584727 MDMBSLGQHRPNFO-NSHDSACASA-N 331.284 2.297 10 1 EECF O=C1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc(O)c(O)c1 138934295 DVKRBDZWNSHISF-UONOGXRCSA-N 342.347 2.401 10 1 EECF CS(=O)(=O)c1ccc(/C(=C\c2ccc(O)c(O)c2)C(=O)O)cc1 95590996 LUPLIYDMXAVKQH-MDWZMJQESA-N 334.349 2.127 10 1 EECF O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 4171872 VRRUDEDVPFXHEH-DZKIICNBSA-N 338.363 2.115 10 1 EECF COc1ccc(C[C@@H]2COc3cc(OC)c(O)c(O)c3C2=O)cc1O 473126768 UQPVGLQCJLEABY-SNVBAGLBSA-N 346.335 2.255 10 1 EECF CC(=O)N1CCC(C2=NNC(=O)[C@@H]2/N=N\c2ccc(F)cc2F)CC1 102639090 LHMJRAAQHHRNBB-DSGGYQJVSA-N 349.341 2.161 10 1 EECF C[C@]1(CO)C(=O)C(=O)C[C@]2(C)[C@@H]1CC[C@@]1(CO)c3cocc3CC[C@@H]12 2356631052 NUWJDIMLAKYDBS-APQLOABGSA-N 346.423 2.029 10 1 EECF COc1ccc(O)c(O)c1-c1cc(=O)c2c(O)cc(O)c(OC)c2o1 59761724 XSRVJYLKXRRMBY-UHFFFAOYSA-N 346.291 2.300 10 1 EECF Nc1ncnc2c1ncn2Cc1cc(O)c(O)c(OCC2CCC2)c1 49088440 JRGDCPVOHOTOLW-UHFFFAOYSA-N 341.371 2.047 10 1 EECF COc1cc2c(cc1OC)-c1c(O)c(O)cc3c1[C@H](C2)N(C)C[C@@H]3O 95099635 FHTBRYUTSCDWRN-JSGCOSHPSA-N 343.379 2.358 10 1 EECF biogenic,in-vitro CN[C@H]1CCc2cc(O)c(O)c(OC)c2-c2ccc(OC)c(=O)cc21 13434561 YSXQEHHKJXNICL-ZDUSSCGKSA-N 343.379 2.349 10 1 EECF biogenic CN(CCO)c1ccc(-c2nc3nc(C(F)(F)F)ncc3[nH]2)cc1 587193277 XAXTYLNEJKCMRZ-UHFFFAOYSA-N 337.305 2.467 10 1 EECF COc1cccc(C/N=N/c2cc(N3CCOCC3)ncn2)c1O 169689053 AFYDCRJYIRNQJL-FMQUCBEESA-N 329.360 2.311 10 1 EECF CCCc1c(O)ccc2c1O[C@@](C)(C(=[N+]=[N-])C(=O)OCC)CC2=O 587472575 KEZPGWNUHYUYGE-QGZVFWFLSA-N 332.356 2.303 10 1 EECF Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](O)[C@@]2(C)CO 2356358477 PTDFDQOICMYXKP-DJJJIMSYSA-N 326.348 2.191 10 1 EECF COc1cc2c(c(O)c1Cl)C(=O)c1c(O)cc(C=O)cc1C2=O 15212809 FZDRWPBXFXCKJJ-UHFFFAOYSA-N 332.695 2.348 10 1 EECF biogenic O=C1CC(=O)N(c2cn3c(-c4ccc(Cl)cc4)csc3n2)N1 103259614 SQRZBYOXRVIMFX-UHFFFAOYSA-N 332.772 2.484 10 1 EECF Nc1ccc(Oc2ccc3nc([C@@H](N)CP(=O)(O)O)[nH]c3c2)cc1 586923651 XLYBKZIUNPXNLW-LBPRGKRZSA-N 348.299 2.115 10 1 EECF Cc1cn(C2CCN(Cc3ccc(N(C)C)cc3)CC2)c(=O)nc1O 1772628530 BGPPYSUXIAPIGO-UHFFFAOYSA-N 342.443 2.160 10 1 EECF COc1cc([C@H]2NCCc3nc4ccccn4c32)c(O)c([N+](=O)[O-])c1 962992079 WVZGRNMYGAEHBN-OAHLLOKOSA-N 340.339 2.192 10 1 EECF COc1cc(/C=C/c2nc3cc([N+](=O)[O-])cnc3[nH]2)cc(O)c1O 587784626 BKMOFGAZWLFUKG-NSCUHMNNSA-N 328.284 2.456 10 1 EECF COc1cc2c(c(O)c1O)C(=O)c1c(OC)cc(C)c(OC)c1C2=O 196149455 PVDMRMANAYDXFP-UHFFFAOYSA-N 344.319 2.207 10 1 EECF C[C@@H]1OC[C@@H]2[C@H]3Cc4c(n(C)c5ccccc45)[C@@H](C[C@H]2[C@@H]1CO)N3 2356335533 BXYUQBYZSFOVMX-KRDLBUCRSA-N 326.440 2.397 10 1 EECF CNCCc1cn(C)c2c1C(=O)c1c(-c3ccc(O)cc3)c[nH]c1C2=O 14888125 RHMXNNCOLBDVHC-UHFFFAOYSA-N 349.390 2.263 10 1 EECF biogenic CC1=NN(C(N)=S)C(=O)[C@H]1/N=N\c1ccc(Br)cc1 102607622 RAGLNOYYHRUCBP-FZPGPQOYSA-N 340.206 2.363 10 1 EECF COCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccccc1O 20583503 YVOYHYMDEFXRBI-SJORKVTESA-N 341.363 2.404 10 1 EECF O=C1OC[C@@H](Cc2ccc(O)c(O)c2)[C@H]1Cc1ccc(O)c(O)c1 3589223 NXJDDTDNGCHIGR-CHWSQXEVSA-N 330.336 2.083 10 1 EECF biogenic Cc1cc(I)cc(CNCCCN(C)C)c1O 28242688 XTBRDEGNEJXYSR-UHFFFAOYSA-N 348.228 2.347 10 1 EECF COCCN1C(=O)c2ccccc2[C@H](C(=O)O)[C@@H]1c1ccccc1O 20583497 YVOYHYMDEFXRBI-IRXDYDNUSA-N 341.363 2.404 10 1 EECF CN(CCO)CCCNc1cccc2c1C(=O)c1ccccc1C2=O 29488300 QPHDOHPLOXZZBQ-UHFFFAOYSA-N 338.407 2.188 10 1 EECF COc1cc(O)c2c(c1OC)OC[C@H](Cc1ccc(O)c(O)c1)C2=O 2356584314 BACVWAWURBESGE-JTQLQIEISA-N 346.335 2.255 10 1 EECF CCC[C@@H](O)Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O 14811465 JDURWHCPXLVPDX-SNVBAGLBSA-N 342.347 2.282 10 1 EECF biogenic CO[C@@H]1O[C@]2(OC)C[C@@H]3CC[C@H](O)[C@H](C)[C@@]3(C)[C@@H](OC)C2=C1C 257396874 CLQUNRBWTPVVAG-XGCAMSDISA-N 326.433 2.480 10 1 EECF endogenous,in-man COc1cc(OC)c2c(c1)C(=O)c1c(C(C)=O)c(O)cc(O)c1C2=O 1911586044 MPQMZEXRJVMYBT-UHFFFAOYSA-N 342.303 2.093 10 1 EECF Cc1cc(C=O)cc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)c1O 962895517 JUDLGLUJVLESMB-JKSUJKDBSA-N 329.327 2.341 10 1 EECF CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)C[C@@H]1c1ccco1 1911584726 MDMBSLGQHRPNFO-LLVKDONJSA-N 331.284 2.297 10 1 EECF COc1cc(OC)c2c(c1O)C(=O)c1sc([C@H](C)O)cc1C2=O 2356534364 ASXSIYGXBIJMBX-LURJTMIESA-N 334.349 2.300 10 1 EECF Cc1cc(O)c([C@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c(O)c1 963493022 UTVFHHGGGICTGQ-HXPMCKFVSA-N 343.379 2.283 10 1 EECF O=C1C[C@@H](c2ccccc2Cl)N=C(NC(=O)c2cccnc2)N1 6869879 NESJNFAEXWVRPV-ZDUSSCGKSA-N 328.759 2.082 10 1 EECF O=C(O)C[C@@H]1C(O)=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 103540105 URLHMGRLORNLMZ-VIFPVBQESA-N 346.291 2.387 10 1 EECF biogenic,in-vitro Cc1cc2c(cc1F)[C@@]1(CC(=O)Oc3cc(O)cc(O)c31)NCC2 962145884 NDXSDSVJFIUWND-GOSISDBHSA-N 329.327 2.244 10 1 EECF COc1c(-c2ccc(O)c(O)c2)oc2cc3c(c(O)c2c1=O)OCO3 59770793 BBZORTSKYSEICL-UHFFFAOYSA-N 344.275 2.314 10 1 EECF Cc1oc2c(c1C(=O)OCC(F)(F)F)C(=O)c1ncccc1C2=O 1857634754 URMMTGIWQIIUPR-UHFFFAOYSA-N 339.225 2.478 10 1 EECF COc1cc(/C=C\c2nc3cccc(C(N)=O)c3[nH]2)cc(O)c1O 587785523 NHGXTPRSVKHQEM-WAYWQWQTSA-N 325.324 2.252 10 1 EECF C[C@H](O)C1(C)Cc2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C1 49066970 BOXWNEZQGRBMFD-ZETCQYMHSA-N 348.351 2.073 10 1 EECF [N-]=[N+]=N[C@@H]1C[C@@H](n2cnc3c(Cl)nc(Cl)nc32)O[C@H]1CO 72118580 KNNVSARERUNRAN-SRQIZXRXSA-N 330.135 2.092 10 1 EECF O=C(O)/C=C/c1ccc(O)c2c1[C@@H]1C(=O)c3cc(O)c(O)cc3[C@@H]1O2 40974387 GRDZSBOPNWRWJX-VOXDIGERSA-N 340.287 2.315 10 1 EECF O=c1cc(/C=C/c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 103175719 VWZZNVCSKHLBPY-OWOJBTEDSA-N 328.276 2.491 10 1 EECF COc1cc(OC)c2c(c1)C(=O)c1cc(C)c(C(=O)O)c(O)c1C2=O 14814421 RGCWJXJRHGHRTE-UHFFFAOYSA-N 342.303 2.191 10 1 EECF biogenic CC1=NN(C(=O)CN2CCCC[C@H]2[N+](=O)[O-])[C@H](c2ccccc2O)C1 261170155 SUYDDRDKWNINSK-GOEBONIOSA-N 346.387 2.130 10 1 EECF Nc1ccc(CNc2ncnc3c2nnn3Cc2ccccc2)cc1 13778569 ZGGBYQHVORJWTK-UHFFFAOYSA-N 331.383 2.464 10 1 EECF CN1CCc2cc3c(cc2C(=O)Cc2ccc(O)c(O)c2C1)OCO3 2356524056 OKIAKBOJQLISPE-UHFFFAOYSA-N 341.363 2.240 10 1 EECF COc1cc2c(c(OC)c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O 59587344 LJPSBLQSBSZEGV-UHFFFAOYSA-N 344.319 2.207 10 1 EECF biogenic,in-vitro COc1cc(O)cc2c1C(=O)[C@@H]1OCc3cc(O)c(O)cc3[C@H]1O2 13410931 VBHQQUQXWGPBBF-SJORKVTESA-N 330.292 2.027 10 1 EECF biogenic C[C@@H]1Cc2c(O)cc3c(c2[C@@H](O)C1)C(=O)c1c(O)ccc(O)c1C3=O 2356716500 NXMMIDHKNNDZHM-UHLUBPPHSA-N 340.331 2.195 10 1 EECF O=C1NC(=S)N(Cc2ccccc2)/C1=C\c1ccc(O)c(O)c1 95555978 FYSHTIHNVJURMR-JYRVWZFOSA-N 326.377 2.356 10 1 EECF O=C1NC(=S)SC1=C1C(=O)Nc2ccc(Br)cc21 1857624213 FYYNFIZWOMBUTO-UHFFFAOYSA-N 341.211 2.260 10 1 EECF CC(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O 13836074 ZGBAJCTZRGNZPD-UHFFFAOYSA-N 344.275 2.208 10 1 EECF COc1cc(-c2oc3cc(O)c(O)c(O)c3c(=O)c2OC)ccc1O 14727369 ZEECPORNNVVCTB-UHFFFAOYSA-N 346.291 2.300 10 1 EECF biogenic C[C@]1(CO)C(=O)C(=O)C[C@]2(C)[C@@H]1CC[C@]1(CO)c3cocc3CC[C@@H]21 2356631055 NUWJDIMLAKYDBS-UFHDJZAFSA-N 346.423 2.029 10 1 EECF Fc1ccc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)cn1 73158007 NAIGOHVHPOGNLZ-UHFFFAOYSA-N 329.375 2.314 10 1 EECF O=c1cc(CNCc2ccc([N+](=O)[O-])cc2)oc2ccc(O)c(O)c12 71341603 SSQVVLPPXFYQDX-UHFFFAOYSA-N 342.307 2.402 10 1 EECF O=C1OC[C@H](Cc2ccc(O)c(O)c2)[C@H]1Cc1ccc2c(c1)OCO2 14760223 JJBONXYTPRSQOP-UONOGXRCSA-N 342.347 2.401 10 1 EECF biogenic CO[C@@H]1C2=C(C)[C@H](OC)O[C@]2(OC)C[C@@H]2CC[C@H](O)[C@H](C)[C@@]21C 257396872 CLQUNRBWTPVVAG-RBIWRORISA-N 326.433 2.480 10 1 EECF endogenous,in-man COc1ccc2c(c1)C(=O)c1c(OC)c(OC)c(O)c(OC)c1C2=O 14639487 IACNEMBBAGVCIC-UHFFFAOYSA-N 344.319 2.202 10 1 EECF biogenic COc1cc(CCC(=O)NCCc2ccc(O)c(O)c2)ccc1O 40563936 PPGPGHAEJSDYQU-UHFFFAOYSA-N 331.368 2.104 10 1 EECF COc1ccc(/C=C/C(=O)NCCc2cc(O)c(O)c(O)c2)cc1 238789770 KZCSZLWASCILFY-QPJJXVBHSA-N 329.352 2.184 10 1 EECF CCN1C(=O)C(=Cc2cc([N+](=O)[O-])cs2)C(=O)N(CC)C1=S 13487547 YJDMUGIBFYFCQF-UHFFFAOYSA-N 339.398 2.035 10 1 EECF Nc1ccc(Nc2nn3c(=O)cc(C(F)(F)F)nc3s2)cc1 1857770975 KTUWBVKPDONSJL-UHFFFAOYSA-N 327.291 2.496 10 1 EECF Cc1ccc2c(c1)[C@@H]1CC(=O)N(Cc3ccc(N)cc3)C(=O)C1=C(N)O2 1857645557 ALLOXVZLODUVOQ-HNNXBMFYSA-N 349.390 2.183 10 1 EECF CC(C)[C@@H](O)c1cc2c([nH]1)C(=O)c1cc([C@H](O)C(C)C)[nH]c1C2=O 14721890 LYYNFZYGNXMEQX-HZPDHXFCSA-N 330.384 2.497 10 1 EECF biogenic OCCN1CCc2c(cc(O)c(O)c2Cl)[C@H](c2ccc(O)cc2)C1 27848611 HJRPNGSEOMMOOX-HNNXBMFYSA-N 349.814 2.439 10 1 EECF O=C(O)CN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2F)SC1=S 28010689 JAIOYVBFXMOSIT-WTKPLQERSA-N 342.329 2.020 10 1 EECF O=C(NN1C(=O)CCS[C@@H]1c1ccccc1O)c1ccncc1 84632057 HENNITPCOYGRQZ-MRXNPFEDSA-N 329.381 2.096 10 1 EECF COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(O)c2O)cc1O 15122068 RWHXWMOACIFBCQ-UHFFFAOYSA-N 348.307 2.132 10 1 EECF biogenic C/C=C(\C)C(=O)OCc1occ2c1C(=O)c1c(O)ccc(O)c1C2=O 13328061 PGKFJBKHGCDKBF-FPYGCLRLSA-N 342.303 2.476 10 1 EECF O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCNCCO 28711296 BYCJOFWNTUNYGZ-UHFFFAOYSA-N 348.402 2.185 10 1 EECF Cc1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCOCC1)C(C)(C)C2 26168451 LFBWWEAIEIQUBE-SFHVURJKSA-N 332.444 2.081 10 1 EECF COc1cc(OC)c2c(c1)-c1c(cc(OC)c(O)c1O)COC2=O 15263533 PBJGHGPCZWPRPR-UHFFFAOYSA-N 332.308 2.461 10 1 EECF biogenic CS(=O)(=O)Nc1ccc(O)c(-c2nc3ccnc(Cl)c3[nH]2)c1 586948910 MUEYSUTXGKQROM-UHFFFAOYSA-N 338.776 2.355 10 1 EECF COc1ccc(N2CCN(c3ccc4c(c3)NCC(=O)N4)CC2)cc1 1653930 SAEBQMVIEURPQU-UHFFFAOYSA-N 338.411 2.386 10 1 EECF C/C=C/C(=O)OCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O 103235121 DBAJNFVKBYXSGU-DUXPYHPUSA-N 338.315 2.493 10 1 EECF CC1(C)Oc2cc(OC(=O)c3ccc(O)c(O)c3)ccc2C[C@H]1O 72176182 QXPNPVMNCXZYIP-MRXNPFEDSA-N 330.336 2.391 10 1 EECF C[C@H]1O[C@@H](Nc2ccc(/N=N\c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 100443646 XGASUXNFWLJGAS-LGRBPVNCSA-N 343.383 2.341 10 1 EECF C[C@]1(CO)C(=O)C(=O)C[C@]2(C)[C@@H]1CC[C@@]1(CO)c3cocc3CC[C@H]12 2356631054 NUWJDIMLAKYDBS-ORFRNNEJSA-N 346.423 2.029 10 1 EECF COc1ccc(-c2oc3c(O)c(O)cc(O)c3c(=O)c2OC)cc1O 14437006 PBBXHFKIHMKJCA-UHFFFAOYSA-N 346.291 2.300 10 1 EECF biogenic,in-vitro Cc1ccnc(NC(=S)N2CCN(c3ccc(N)cc3)CC2)c1 169304539 UUNUACRXGMDWSP-UHFFFAOYSA-N 327.457 2.491 10 1 EECF COCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@H]1c1ccccc1O 20583507 YVOYHYMDEFXRBI-IAGOWNOFSA-N 341.363 2.404 10 1 EECF C/C=C/c1cc2c(c(=O)o1)-c1c(O)c(O)c(OC)c(C(=O)O)c1CO2 40934922 PBCHQXZFXJSKDT-ONEGZZNKSA-N 346.291 2.350 10 1 EECF CS(=O)(=O)Nc1ccc(O)c(-c2nc3cc(Cl)ncc3[nH]2)c1 586949653 XFNLEQGJVVYOAY-UHFFFAOYSA-N 338.776 2.355 10 1 EECF COc1cc(O)c2c(c1)C(=O)c1cc(C)c([C@H](C)O)c(O)c1C2=O 2356553226 RWBIDWXBAYKASZ-QMMMGPOBSA-N 328.320 2.244 10 1 EECF Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccc(O)c(O)c1)(C(=O)O)O2 587403787 LNAXSJPITWOAEI-SFHVURJKSA-N 343.335 2.020 10 1 EECF C=c1[nH]n(-c2ccccc2)c(=O)/c1=C/C=C/c1ccc(N(C)C)cc1 3181095 MOPSYDGILXZQDH-PLOBCEGZSA-N 331.419 2.136 10 1 EECF COc1cc2c(c(O)c1C)C(=O)c1c(O)c(OC)cc(OC)c1C2=O 14647517 WWDUPUJXVZJSDJ-UHFFFAOYSA-N 344.319 2.207 10 1 EECF biogenic CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N\c1ccc(Br)cc1 102607618 RAGLNOYYHRUCBP-IRUFBXEESA-N 340.206 2.363 10 1 EECF [N-]=[N+]=N[C@H]1[C@H](O)CS[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@@H]1O 3979240 WIDZDLJXCCFKMW-YTWAJWBKSA-N 328.375 2.161 10 1 EECF COC(=O)C[C@H]1c2cccc3c2[C@@H](CNC3)c2ccc(O)c(O)c21 13479442 XBILGIMPJNNKOD-KBPBESRZSA-N 325.364 2.341 10 1 EECF NCCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1ccccc1-2 27198358 ZLOLZFMMXNNFQY-UHFFFAOYSA-N 349.346 2.470 10 1 EECF CC(C)(C)C(=O)OCN1CCN(c2ccc([C@@H](N)N=O)cc2)CC1 957695405 YKDDEOYAEWUKBV-HNNXBMFYSA-N 334.420 2.079 10 1 EECF Nc1ccc(NS(=O)(=O)c2cccc(-c3csc(=O)[nH]3)c2)cc1 299856013 BMBPNVJVDLJELX-UHFFFAOYSA-N 347.421 2.486 10 1 EECF COc1cccc2c1C(=O)C(=O)c1c(C(=O)O)cc3c(c1-2)OCO3 2356417101 QIXYDGRSLYUIRL-UHFFFAOYSA-N 326.260 2.168 10 1 EECF CN(C)CCN(C)C(=O)c1cc2c(s1)C(=O)c1sccc1C2=O 28893891 VUYZHNICUNRLKZ-UHFFFAOYSA-N 348.449 2.219 10 1 EECF CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN)c2)cc1 29343585 VUNJULKJSUZKCY-UHFFFAOYSA-N 329.352 2.024 10 1 EECF NS(=O)(=O)c1ccc(/N=N/[CH-]c2ccccc2O)c([N+](=O)[O-])c1 169728227 GQVCUEQRIJYFTM-FOCLMDBBSA-N 335.321 2.242 10 1 EECF CO[C@H](c1ccc(O)c(O)c1)[C@@H]1OC[C@H](O)[C@H]1c1ccc(O)cc1 2356408501 HILPPGVQPDSRFX-BSDSXHPESA-N 332.352 2.034 10 1 EECF O=C(O)Cn1c(=O)c(/C=C/c2ccc(O)c(O)c2)nc2ccccc21 1857534930 KBXXIMAUAVTVLB-FNORWQNLSA-N 338.319 2.063 10 1 EECF CN1CCc2cc(CNC(=O)[C@H]3CCN(c4ccccc4)C3=O)ccc21 11938017 YJBLXRUYZVOGIT-GOSISDBHSA-N 349.434 2.348 10 1 EECF Cn1cc(C2C(=O)C(=O)C(c3ccccc3)C(=O)C2=O)c2ccccc21 169716551 CPENGUJVJBOOMP-UHFFFAOYSA-N 345.354 2.336 10 1 EECF Cc1ccc2c(c1)cc(/C=C1\SC(=S)NC1=O)c1nnnn12 653917174 INAZRISKYBRUFJ-WDZFZDKYSA-N 327.394 2.075 10 1 EECF COc1c(O)c(O)c2c(c1OC)OC[C@@H](Cc1ccc(O)cc1)C2=O 473088054 HRIAPYHJYXWANV-SNVBAGLBSA-N 346.335 2.255 10 1 EECF C[C@@H](N)Cc1c[nH]c2c(O)c3c(c(O)c12)C(=O)c1ccccc1C3=O 28649295 JQWBYYZRGOXINC-MRVPVSSYSA-N 336.347 2.244 10 1 EECF COc1cc(OC)c2c(c1O)C(=O)c1sc([C@@H](C)O)cc1C2=O 238785703 ASXSIYGXBIJMBX-ZCFIWIBFSA-N 334.349 2.300 10 1 EECF COc1c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(OC)c2c1=O 14437008 KNEPLXVAXBQPGZ-UHFFFAOYSA-N 346.291 2.300 10 1 EECF biogenic,in-vitro COc1ccc([C@H]2C[C@H](c3ccc(O)cc3O)NN2C(C)=O)c(O)c1 28137839 RLHVTHFMZRZMPK-HZPDHXFCSA-N 344.367 2.351 10 1 EECF COc1c(O)cc2oc3c(c(=O)c2c1O)OCc1c-3ccc(O)c1O 14639747 PXMLYJQOBCTZQP-UHFFFAOYSA-N 344.275 2.183 10 1 EECF biogenic COC1=C(O)C(C)=C[C@H]2C(=O)c3cc(O)c(OC)c(O)c3C(=O)[C@@H]12 2356771118 QNTZOEOTXIDYKV-HQJQHLMTSA-N 332.308 2.094 10 1 EECF O=C1NC(=O)C(=Cc2c(-c3ccc(O)cc3)[nH]c3ccccc23)C(=O)N1 82152610 OXCPJSVMIRNGJT-UHFFFAOYSA-N 347.330 2.290 10 1 EECF CCc1cc(C)cc(CC)c1[C@H]1C(=O)N2C[C@@H]3CC[C@H](CN2C1=O)O3 299847595 IQZWMJOTVGFXAN-ALXJQNPVSA-N 342.439 2.350 10 1 EECF Cc1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCCC1=O)C(C)(C)C2 26163239 JYWNAMFBCJYQKV-SFHVURJKSA-N 330.428 2.371 10 1 EECF CC1(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1 1857774748 ZKZUGMQSWLZLLI-UHFFFAOYSA-N 341.388 2.293 10 1 EECF [N-]=[N+]=NCC(=O)Nc1cccc(-c2ccc3c(O)nc(O)nc3n2)c1 587556079 UQFNWSPKFADRHP-UHFFFAOYSA-N 337.299 2.352 10 1 EECF CS(=O)(=O)Nc1ccc(O)c(-c2nc3ccc(C(=O)O)cc3[nH]2)c1 586947700 BDMJNLWXGQHBRZ-UHFFFAOYSA-N 347.352 2.005 10 1 EECF CCOC(=O)Cc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587777506 OARJYHIXYGISOA-UHFFFAOYSA-N 334.331 2.444 10 1 EECF CN(CCO)c1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)cc1 587192754 BSGBIJUDGPFBPY-UHFFFAOYSA-N 325.368 2.430 10 1 EECF COc1cc(/C=C/C(=O)NCCc2ccc(O)c(O)c2)ccc1O 13533790 ZRLYUFOWFPPSTD-QPJJXVBHSA-N 329.352 2.184 10 1 EECF Cc1cc2[nH]c(-c3cc(NS(C)(=O)=O)ccc3O)nc2c(C)n1 586948224 LIIYRCJCMMZHJE-UHFFFAOYSA-N 332.385 2.319 10 1 EECF COc1cc(-c2oc3c(O)c(O)c(OC)cc3c(=O)c2O)ccc1O 238758639 GPOMYLGRWDKXBA-UHFFFAOYSA-N 346.291 2.300 10 1 EECF COc1c(O)cc2cc3[n+](cc2c1OC)CCc1cc(O)c(O)cc1-3 653687061 DHMKLQYEEAWPPI-UHFFFAOYSA-O 340.355 2.484 10 1 EECF COc1cc([C@@H]2Oc3cc(O)ccc3C(=O)C2=O)cc(OC)c1OC 957811054 MUOGWLIVTUKTNY-KRWDZBQOSA-N 344.319 2.304 10 1 EECF O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 20031956 VRRUDEDVPFXHEH-LZWOXQAQSA-N 338.363 2.115 10 1 EECF CCCCCOc1cc(O)c(O)c(Cn2cnc3c(N)ncnc32)c1 49113253 SWLRLBVWGCVEEC-UHFFFAOYSA-N 343.387 2.437 10 1 EECF O=C1OC[C@H](Cc2ccc(O)c(O)c2)[C@@H]1Cc1ccc(O)c(O)c1 1638809 NXJDDTDNGCHIGR-STQMWFEESA-N 330.336 2.083 10 1 EECF biogenic Oc1cc(O)c(CN2CCSCC2)cc1CN1CCSCC1 40829636 FNQFYHUFMPSEIE-UHFFFAOYSA-N 340.514 2.195 10 1 EECF C[C@@H]1CC2=C([C@H](O)C1)[C@@H]1C(=O)c3c(O)ccc(O)c3C(=O)[C@@H]1C=C2 2356341880 ZLYLTASRBWKNSI-YWGZHDIYSA-N 326.348 2.366 10 1 EECF Cn1c2c(c3ccccc31)CC[C@H]1[C@H](CO)[C@H]3C[C@H]2N1CC3=CCO 2356416171 KMYCTELLNHGMNK-KVPLUYHFSA-N 338.451 2.397 10 1 EECF COc1cc(O)c2c(c1)C(=O)c1cc(C)c(C(C)=O)c(O)c1C2=O 1857565400 SQAGMAZIXDPAFG-UHFFFAOYSA-N 326.304 2.393 10 1 EECF Cc1c(C(=O)NCc2ccccc2O)nnn1Cc1ccccc1F 40866005 GBDQKMMTIDZJAX-UHFFFAOYSA-N 340.358 2.410 10 1 EECF CN1CCc2cc(OCCO)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 40380136 MLSWBRKIYGJEGT-OAHLLOKOSA-N 327.380 2.221 10 1 EECF in-vivo COc1cc(/C=C/c2nc3ccc(C(N)=O)cc3[nH]2)cc(O)c1O 587786712 VTZDLMCSFPDVIZ-GORDUTHDSA-N 325.324 2.252 10 1 EECF CNC(=O)[C@@H]1C[C@H]1c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587234210 CVRHVQUDTJLCOG-CHWSQXEVSA-N 345.358 2.188 10 1 EECF CO[C@H](c1ccc(O)c(O)c1)[C@@H]1OC[C@@H](O)[C@@H]1c1ccc(O)cc1 2356408503 HILPPGVQPDSRFX-XMTFNYHQSA-N 332.352 2.034 10 1 EECF Nc1n[nH]cc1C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O 49068124 VEGKUAVZXLZPNJ-UHFFFAOYSA-N 332.319 2.020 10 1 EECF CN1C(=O)[C@@]2(CC(C)(C)Oc3ccc(N4CCCCC4)cc32)N=C1N 95602816 PBWVAQPISDVCQW-IBGZPJMESA-N 342.443 2.220 10 1 EECF COc1ccc(S(=O)(=O)N=N/C=C2\C=CC=CN2O)cc1OC 255983927 KSEMBTCMTKECGJ-MJOFCVHYSA-N 337.357 2.461 10 3 EECF Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](O)[C@]2(C)CO 70454137 PTDFDQOICMYXKP-ORAYPTAESA-N 326.348 2.191 10 1 EECF biogenic,in-vitro COc1ccc(O)c([C@H]2[C@H](C(=O)O)c3ccccc3C(=O)N2C)c1 4563836 VBXYARLHJFDHPV-CVEARBPZSA-N 327.336 2.396 10 1 EECF COc1cc2oc(-c3cc(O)c(O)c(O)c3)cc(=O)c2c(O)c1OC 14437114 IRXAPKVAVMWNLX-UHFFFAOYSA-N 346.291 2.300 10 1 EECF biogenic Cn1c2c(c3ccc(NCC(=O)O)cc3c1=O)C(=O)c1ccccc1-2 95596888 PZIKEPXWRWDDPH-UHFFFAOYSA-N 334.331 2.246 10 1 EECF O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)NC3CCC3)ccc21 107515340 LWHFJQXYCJDIPD-UHFFFAOYSA-N 341.388 2.293 10 1 EECF COc1cc2c(cc1O)[C@@H](O)[C@H](c1ccc(OC)c(O)c1O)CO2 2356576145 PHMRVGDCZZHAEV-ZUZCIYMTSA-N 334.324 2.030 10 1 EECF COc1c(O)c(O)cc2c1-c1ccc(OC)c(=O)cc1[C@H](N)CC2 13452894 OEVREMJUFSNZLY-GFCCVEGCSA-N 329.352 2.088 10 1 EECF biogenic Cc1cnc(N2CCOCC2)nc1NCc1ccc(N(C)C)cc1 82202771 YBPNRZHGGZIFBV-UHFFFAOYSA-N 327.432 2.300 10 1 EECF O=C(/C=C\c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)cc1)C(=O)O 13532087 ZIUGAQNCXNLSFT-LWAXHKBTSA-N 344.319 2.056 10 1 EECF COc1cc(S(=O)(=O)Oc2ccc(N)cc2)cc(OC)c1OC 27996009 FQAYSUBAAHUCPZ-UHFFFAOYSA-N 339.369 2.062 10 1 EECF O=C(C=Cc1ccc(O)cc1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O 2356517446 KIMHJUCTTIEANQ-MRXNPFEDSA-N 344.319 2.056 10 1 EECF COc1ccc(-c2oc3cc(O)c(O)c(O)c3c(=O)c2OC)cc1O 14436868 LIIZTGPIKLYGNT-UHFFFAOYSA-N 346.291 2.300 10 1 EECF biogenic,in-vitro O=c1ccc2cc3c(cc2o1)OC[C@@H]([C@@H](O)c1ccc(O)c(O)c1)O3 6091636 ZHXRTJYHLGJEEE-WMZOPIPTSA-N 342.303 2.078 10 1 EECF biogenic COc1cc2c(c(OC)c1OC)C(=O)c1cc3c(cc1C2=O)OCO3 14639500 DTRVNXUELKBJRX-UHFFFAOYSA-N 342.303 2.217 10 1 EECF biogenic CC(=O)OC[C@]1(C)CC[C@@H](O)[C@]2(C)c3ccc(O)c(O)c3C(=O)C[C@H]21 238750894 OQLIQBVKXKNARA-QGWWYQLQSA-N 348.395 2.282 10 1 EECF COc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O 95592298 WNJOXEVUSWPWTO-UHFFFAOYSA-N 328.236 2.287 10 1 EECF COCc1ccc2c(c1OC)C(=O)c1c(ccc(O)c1OC)C2=O 14811224 ZAHPVPZTAQYVKO-UHFFFAOYSA-N 328.320 2.331 10 1 EECF biogenic CS(=O)(=O)Nc1cc(SCC(=O)O)c(O)c2ccccc12 143118830 BFYXRLSWPIICCT-UHFFFAOYSA-N 327.383 2.094 10 1 EECF COc1cc2c(=O)c(O)c(-c3cc(O)c(O)c(OC)c3)oc2cc1O 14436935 FJDSQQCZILGAIU-UHFFFAOYSA-N 346.291 2.300 10 1 EECF biogenic O=C(O)c1cccc(Cn2cnc3c2C(=O)c2ccccc2C3=O)c1 1857769374 TUFVCXVSAKTSMG-UHFFFAOYSA-N 332.315 2.405 10 1 EECF COc1ccc(C(=O)NCCN(C)C)c2nc3ccccc3c(N)c12 27524405 SIIHRDYDEGEPRU-UHFFFAOYSA-N 338.411 2.270 10 1 EECF CC1(C)OC(=O)C(=CNc2ccc(C(=O)O)c(Cl)c2)C(=O)O1 101983720 NNWZLYNIRJITIZ-UHFFFAOYSA-N 325.704 2.170 10 1 EECF O=C(C=Cc1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)cc1)C(=O)O 2356418201 ZIUGAQNCXNLSFT-MRXNPFEDSA-N 344.319 2.056 10 1 EECF CCn1cc2c3c(cccc31)[C@@H]1C[C@H](C(=O)OCCO)CN(C)[C@@H]1C2 40374511 LKSTYTVVPYKJOD-QILLFSRXSA-N 342.439 2.157 10 1 EECF O=C(O)/C=C/c1ccc(O)c2c1[C@H]1C(=O)c3cc(O)c(O)cc3[C@@H]1O2 40974386 GRDZSBOPNWRWJX-FCSRKSAXSA-N 340.287 2.315 10 1 EECF C[C@@H]1CC2=C([C@H]3C(=O)c4c(O)ccc(O)c4C(=O)[C@@H]3C=C2)[C@H](O)C1 2356341879 ZLYLTASRBWKNSI-UZOMYAKVSA-N 326.348 2.366 10 1 EECF CO[C@@H]1O[C@]2(OC)C[C@@H]3CC[C@H](O)[C@H](C)[C@]3(C)[C@@H](OC)C2=C1C 257396873 CLQUNRBWTPVVAG-ULAWBDRPSA-N 326.433 2.480 10 1 EECF endogenous,in-man CC(=O)N[C@]1(C)CC[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)C(=O)C1=O 26403743 PNJRNQCAGAOFNM-HXXJEITRSA-N 333.428 2.215 10 1 EECF CN[C@@H]1CCc2cc(O)c(O)c(OC)c2-c2ccc(OC)c(=O)cc21 13434559 YSXQEHHKJXNICL-CYBMUJFWSA-N 343.379 2.349 10 1 EECF biogenic O=C(Cn1ccnc1/N=N/c1ccc([N+](=O)[O-])cc1)N1CCOCC1 1772622598 LNTZCAUZDNBJJN-ISLYRVAYSA-N 344.331 2.066 10 1 EECF O=P(O)(O)Cc1cc(NCc2cc(O)ccc2O)ccc1O 13735396 VMTDRVHYULWNHX-UHFFFAOYSA-N 325.257 2.093 10 1 EECF COc1cc2c(cc1O)CC[N@+]1(C)c3cc4c(cc3[C@H](O)[C@@H]21)OCO4 2356575835 CVCLYISJHIEWIH-HSALFYBXSA-O 342.371 2.411 10 1 EECF COc1cc2c(cc1O)CC[N@+]1(C)c3cc4c(cc3[C@H](O)[C@H]21)OCO4 2356575836 CVCLYISJHIEWIH-SLFFLAALSA-O 342.371 2.411 10 1 EECF O=C(O)c1cc(Cc2ccc(O)c(O)c2)c2cc(O)c(O)cc2n1 13490175 AJWXUVRPFWMLEJ-UHFFFAOYSA-N 327.292 2.346 10 1 EECF CN(C)CCn1c2c(c3ccccc3c1=O)C(=O)c1ccc(O)cc1-2 71315934 RGXAQFZVXRJMOO-UHFFFAOYSA-N 334.375 2.480 10 1 EECF C[C@H](N)Cc1c[nH]c2c(O)c3c(c(O)c12)C(=O)c1ccccc1C3=O 28649299 JQWBYYZRGOXINC-QMMMGPOBSA-N 336.347 2.244 10 1 EECF Cn1cc(/C=C2\C(=O)NN=C2c2cnns2)c2c(F)cccc21 28955015 ANIQYBXNDQTDDI-UITAMQMPSA-N 327.344 2.086 10 1 EECF CC(=O)N1CCN(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C)CC1 43021259 DRBGGADULGGSGZ-WJDWOHSUSA-N 346.818 2.111 10 1 EECF O=C(O)/C=C/c1ccc(O)c2c1[C@@H]1C(=O)c3cc(O)c(O)cc3[C@H]1O2 40974391 GRDZSBOPNWRWJX-NDQLNCGMSA-N 340.287 2.315 10 1 EECF NS(=O)(=O)c1ccc(/N=N/[CH-]c2cccc(O)c2)c([N+](=O)[O-])c1 169728228 ABUYQEJCSJBGSU-FOCLMDBBSA-N 335.321 2.242 10 1 EECF C/C=C/c1cc2c(c(=O)o1)-c1c(O)c(O)c(OC)c(C=O)c1CO2 28652532 SHZXMBWJQUATLH-ONEGZZNKSA-N 330.292 2.465 10 1 EECF in-vitro CCCC(=O)Cc1cc(O)cc2c1C(=O)c1c(O)ccc(O)c1C2=O 2356443762 XSQRPBUGKCHKKA-UHFFFAOYSA-N 340.331 2.491 10 1 EECF Cn1c(=O)c(C2=NN[C@@H](c3ccccc3O)C2)c(O)c2ccccc21 3846544 PVUCQJGJBIMRSU-CYBMUJFWSA-N 335.363 2.388 10 1 EECF biogenic COc1cc2c(cc1O)[C@@H]1[C@@H](O)c3cc4c(cc3[N+]1(C)CC2)OCO4 14947722 DNOKYJRHGJVFFF-LFPSWIHMSA-O 342.371 2.411 10 1 EECF COc1cc(OC)c2c(c1OC)C(=O)c1c(cc(O)c(C)c1O)C2=O 14647519 NDOBLXUMYKEAGT-UHFFFAOYSA-N 344.319 2.207 10 1 EECF biogenic O=C(O)[C@@H](Cc1c[nH]c2ccccc12)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 4171873 VRRUDEDVPFXHEH-OFQRWUPVSA-N 338.363 2.115 10 1 EECF O=C(CN1CCN(c2ccccc2F)CC1)c1ccc(O)c(O)c1 36227676 XYIQNDGIKADVPQ-UHFFFAOYSA-N 330.359 2.242 10 3 EECF COc1cc2c(cc1O)[C@H](O)[C@@H](c1ccc(OC)c(O)c1O)CO2 2356576143 PHMRVGDCZZHAEV-BMIGLBTASA-N 334.324 2.030 10 1 EECF O=C1c2ccccc2C(=O)c2c(NC(=O)[C@@H]3CCCN3)csc21 72105271 WVOHLLYJZAIAIC-NSHDSACASA-N 326.377 2.214 10 1 EECF COc1ccc(O)c([C@@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2C)c1 4563838 VBXYARLHJFDHPV-JKSUJKDBSA-N 327.336 2.396 10 1 EECF C[C@@H]1OC[C@H]2[C@H](C[C@H]3N[C@@H]2Cc2c3n(C)c3ccccc23)[C@H]1CO 2356335534 BXYUQBYZSFOVMX-LMPZSCFUSA-N 326.440 2.397 10 1 EECF C=Cc1c(OC=O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 87723243 MIIZBQRJZGDWTF-NVXWUHKLSA-N 344.319 2.019 10 1 EECF CC(=O)N1[C@H]2Cc3cc(O)c(O)cc3[C@H]1Cc1cc(O)c(O)cc12 101348130 NQWWRBREYALKBM-OKILXGFUSA-N 327.336 2.252 10 1 EECF CCOC(=O)N1CCN(Cc2c(O)ccc3c(C)cc(=O)oc23)CC1 29063666 ZOGXKYUEVYRQAQ-UHFFFAOYSA-N 346.383 2.081 10 1 EECF CC1(C)C=C(C(=O)NCCCNCc2ccccc2O)C(C)(C)N1 40466292 TXOPBDAHVJHDEN-UHFFFAOYSA-N 331.460 2.075 10 1 EECF O=C(c1cccc(O)c1O)c1cccc(-c2cccc(O)c2F)[n+]1[O-] 1772595710 PMGZSGLPKMLCPV-UHFFFAOYSA-N 341.294 2.474 10 1 EECF O=C1O[C@@H](c2ccc(O)c(O)c2)[C@@H]2CO[C@@H](c3ccc(O)c(O)c3)[C@H]12 103281686 DFZNKMAEHVZMHR-XLUQRUARSA-N 344.319 2.111 10 1 EECF COc1cccc2c1C(=O)c1cc3c(c(OC)c1C2=O)OCCO3 238750257 HRSIIIDDJGNRFH-UHFFFAOYSA-N 326.304 2.250 10 1 EECF CN1CCc2cc(CNC(=O)[C@@H]3CCN(c4ccccc4)C3=O)ccc21 11938016 YJBLXRUYZVOGIT-SFHVURJKSA-N 349.434 2.348 10 1 EECF CCOCc1c(O)cc2c(c1O)C(=O)c1cccc(OC)c1C2=O 14811230 BYCSMITWWGBJNO-UHFFFAOYSA-N 328.320 2.418 10 1 EECF biogenic Cc1nc2c(C(=O)NC3CC3)cnn2c(O)c1Cc1ccccc1F 423374 PEJJTENGOMPYEA-UHFFFAOYSA-N 340.358 2.365 10 1 EECF CCc1cc(C)cc(CC)c1[C@H]1C(=O)N2C[C@H]3COC[C@H]3CN2C1=O 299848028 MSUCSTBUSJDBFV-ALXJQNPVSA-N 342.439 2.065 10 1 EECF COc1cc(O)cc2c1C(=O)[C@H]1OCc3cc(O)c(O)cc3[C@H]1O2 13410928 VBHQQUQXWGPBBF-IAGOWNOFSA-N 330.292 2.027 10 1 EECF biogenic,in-vitro CCOC(=O)[C@]1(C)[C@H](C)NC(=O)N(C)[C@H]1c1ccc(N(C)C)cc1 473155254 QWEGDTKWVOIOJG-XLWVJDPXSA-N 333.432 2.407 10 1 EECF CN(C)c1ccc(-c2nc3cc(C(=O)O)ccc3n2CCO)cc1 103226376 BBKXDIXATRWQHC-UHFFFAOYSA-N 325.368 2.460 10 1 EECF COc1cc(O)c(O)cc1-c1oc2cc(O)cc(O)c2c(=O)c1OC 14436471 MYTOPZXHMOAXSZ-UHFFFAOYSA-N 346.291 2.300 10 1 EECF biogenic O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CN3CCOCC3)nc21 95586335 AOSGDHVHTNNNGV-UHFFFAOYSA-N 347.374 2.171 10 1 EECF O=C(O)C=Cc1cc(O)c2c(c1)[C@@H](CO)[C@@H](c1ccc(O)c(O)c1)O2 2356551093 PYEAAJNVJSVIIA-SJKOYZFVSA-N 344.319 2.111 10 1 EECF CN(C)Cc1c(O)c(O)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 95563681 BHQURWVVUKBNJG-UHFFFAOYSA-N 343.335 2.344 10 1 EECF CCc1cc(C)cc(CC)c1C1C(=O)N2CCC(C)(O)CCN2C1=O 103192074 JYIPNENWFKXABY-UHFFFAOYSA-N 344.455 2.334 10 1 EECF COc1cc(OC(C)=O)c2c(c1O)C(=O)c1cc(C)c(O)cc1C2=O 84759438 YIDYKOZHGKZOID-UHFFFAOYSA-N 342.303 2.116 10 1 EECF CCOC(=O)[C@@]1(C)[C@H](c2ccc(N(C)C)cc2)N(C)C(=O)N[C@@H]1C 473155252 QWEGDTKWVOIOJG-HNJNHCNJSA-N 333.432 2.407 10 1 EECF NC(=O)c1c(F)ccc2[nH]c(-c3ccc(N4CCOCC4)cc3)nc12 1857549697 ZUOVCOIKLNEFGZ-UHFFFAOYSA-N 340.358 2.305 10 1 EECF COc1cc(-c2cc(=O)c3c(O)c(O)c(O)c(OC)c3o2)ccc1O 40833813 CGIMOCJIBRBBKV-UHFFFAOYSA-N 346.291 2.300 10 1 EECF CC(=O)N1N=C(c2ccc(O)c(O)c2)C[C@H]1c1ccc(O)c(O)c1 473213466 FKBXYRSJHNKIKN-ZDUSSCGKSA-N 328.324 2.207 10 1 EECF CCOC(=O)c1ccnc2c1C(=O)c1sc([N+](=O)[O-])cc1C2=O 1857748020 ZUUCIQQJOGPPIC-UHFFFAOYSA-N 332.293 2.003 10 1 EECF CC=Cc1cc2c(c(=O)o1)-c1c(O)c(O)c(OC)c(C(=O)O)c1CO2 2356558885 PBCHQXZFXJSKDT-UHFFFAOYSA-N 346.291 2.350 10 1 EECF CN(C)c1ccc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)cc2)cc1 42252052 ZLIFDTLQFJYAJV-LFYBBSHMSA-N 348.399 2.410 10 1 EECF COc1ccc(/C=C2\C(=O)NN(c3ccc(F)cc3)C2=O)cc1O 40892004 JBRAZUFBCCEPGR-MDWZMJQESA-N 328.299 2.001 10 1 EECF Nc1ncnc2c1ncn2Cc1cc(OCC2CCC2)cc(O)c1O 49088380 KMZYOFSUXMZPJS-UHFFFAOYSA-N 341.371 2.047 10 1 EECF COc1ccc2c(c1)CN(CC1CC1)C(=O)CCN2CC(C)(C)O 299850915 CWEBXUUZVKRYCQ-UHFFFAOYSA-N 332.444 2.415 10 1 EECF COc1cc2c(cc1O)CC[N+]1(C)c3cc4c(cc3[C@H](O)[C@@H]21)OCO4 238784115 CVCLYISJHIEWIH-LFPSWIHMSA-O 342.371 2.411 10 1 EECF COc1cc(/C=C\c2nc3cc([N+](=O)[O-])cnc3[nH]2)cc(O)c1O 587784621 BKMOFGAZWLFUKG-IHWYPQMZSA-N 328.284 2.456 10 1 EECF COc1ccc2c(c1)c1c(n2C)[C@H]2C[C@@H]3C(=O)OC[C@H]3[C@@H](C1)N2C 2356424194 QBWRCKLMBISIJV-XOSAIJSUSA-N 326.396 2.277 10 1 EECF Nc1ccc(CCN[C@H](CO)c2ccc(O)c3nc(O)ccc23)cc1 1857766566 QHTCXINUJQYURQ-MRXNPFEDSA-N 339.395 2.094 10 1 EECF CCOC(=O)[C@@H]1C(C)=Nc2ncnn2[C@H]1c1ccc(N(C)C)cc1 169690512 WORXZIXWBVNXOD-CABCVRRESA-N 327.388 2.219 10 1 EECF C=C(NC(C)=O)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587202606 FQMJQCXXTWYPFJ-UHFFFAOYSA-N 331.331 2.445 10 1 EECF COc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(N)c1OC 89455188 YMYPABKMCLHRJD-AWEZNQCLSA-N 330.384 2.127 10 1 EECF CCOCc1c(O)cc2c(c1OC)C(=O)c1ccc(O)c(O)c1C2=O 238776249 AXRRXSMMAPHMAR-UHFFFAOYSA-N 344.319 2.124 10 1 EECF COc1cc(C=CC(=O)NCCc2ccc(O)c(O)c2)ccc1O 2356529271 ZRLYUFOWFPPSTD-UHFFFAOYSA-N 329.352 2.184 10 1 EECF COc1cc2c(=O)c(OC)c(-c3ccc(O)c(O)c3)oc2c(O)c1O 238734614 CDPNZXRDLPGARW-UHFFFAOYSA-N 346.291 2.300 10 1 EECF C=Cc1c(OC=O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 87723247 MIIZBQRJZGDWTF-DOTOQJQBSA-N 344.319 2.019 10 1 EECF CC(C)(O)CCc1c(O)cc2oc3c(O)c(O)ccc3c(=O)c2c1O 14763049 FRRCENZMRVFPRJ-UHFFFAOYSA-N 346.335 2.472 10 1 EECF biogenic COCC(=O)Cc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587563339 QZRVMFJRVYYKQF-UHFFFAOYSA-N 334.331 2.096 10 1 EECF COc1cc(/C=C\c2nc3ccc(C(N)=O)cc3[nH]2)cc(O)c1O 587786710 VTZDLMCSFPDVIZ-DJWKRKHSSA-N 325.324 2.252 10 1 EECF O=C1c2ccccc2C(=O)c2c1ccc1nc(CC3OCCO3)[nH]c21 586909313 XDSNZUOVWONRGI-UHFFFAOYSA-N 334.331 2.254 10 1 EECF COc1ccc2c(c1)c1c(n2C)[C@H]2C[C@@H]3C(=O)OC[C@@H]3[C@@H](C1)N2C 2356424193 QBWRCKLMBISIJV-XJNFMUPTSA-N 326.396 2.277 10 1 EECF COC(=O)Cc1ccc2c3c(n(C)c(=O)c2c1)-c1ccccc1C3=O 95580978 LRDVEILYMGBAKM-UHFFFAOYSA-N 333.343 2.465 10 1 EECF CO[n+]1cc2c(c3ccccc31)C(=O)c1[nH]c3ccccc3c1C2=O 43014198 POSNPWYAEKGHDR-UHFFFAOYSA-O 329.335 2.442 10 1 EECF CN(C)c1ccc(/C=C/C(=O)n2c(=O)c(=O)[nH]c3ccccc32)cc1 45391632 SHKIYRSUCMUKGI-FMIVXFBMSA-N 335.363 2.109 10 1 EECF O=S(=O)(Nc1ccc(O)cc1)c1ccc2c(c1)CN[C@H](CF)C2 13581956 BQBUKBOZDURTIG-AWEZNQCLSA-N 336.388 2.177 10 1 EECF CCn1cc2c3c(cccc31)[C@@H]1C[C@@H](C(=O)OCCO)CN(C)[C@H]1C2 29482973 LKSTYTVVPYKJOD-HFTRVMKXSA-N 342.439 2.157 10 1 EECF COc1cc2c(c(O)c1OC)C(=O)c1c(OC)cc(C)c(O)c1C2=O 196149491 BPLIUXMVBQOPEU-UHFFFAOYSA-N 344.319 2.207 10 1 EECF COc1cc2c(cc1OC)[C@@H]1Cc3ccc(O)c(O)c3C(=O)N1CC2 49032853 BLUGNUOIVRGPGG-ZDUSSCGKSA-N 341.363 2.411 10 1 EECF COC1=C(O)C(C)=C[C@@H]2C(=O)c3cc(O)c(OC)c(O)c3C(=O)[C@@H]12 2356771117 QNTZOEOTXIDYKV-CPCISQLKSA-N 332.308 2.094 10 1 EECF O=C(O)/C=C/c1ccc2c(c1)O[C@@H](CO)[C@@H](c1ccc(O)c(O)c1)O2 103281670 FFMAMRFQOOHFDW-SEGSCTKESA-N 344.319 2.069 10 1 EECF CC(C)C=C1NC(=O)[C@@H](C(C)C)n2c1nc1c(O)c(O)ccc1c2=O 2356792507 JUGVUTWBUXBOTO-CQSZACIVSA-N 343.383 2.132 10 1 EECF COc1ccc(C=CC(=O)NCCc2ccc(O)c(O)c2)cc1OC 2356396543 OAGITLBXMBRXEW-UHFFFAOYSA-N 343.379 2.487 10 1 EECF CCCCOCCOc1ccc(/C=C2\C(=O)NC(=O)N=C2O)cc1 45320824 COEJKYZUNRKJAR-UHFFFAOYSA-N 332.356 2.472 10 1 EECF O=C(O)CN1C(=O)/C(=C/c2ccc(F)c(F)c2F)SC1=S 49088483 CRUPMUNQNYSGMN-CLTKARDFSA-N 333.312 2.390 10 1 EECF COc1cc(O)cc2c1C(=O)[C@@H]1OCc3c(ccc(O)c3O)[C@H]1O2 13410945 XILDQPIWFUPOAO-SJORKVTESA-N 330.292 2.027 10 1 EECF biogenic Nc1cc2nc(C(=O)O)cc(Cc3ccc(O)c(O)c3)c2cc1O 13490180 IUUQQZASOWMOPT-UHFFFAOYSA-N 326.308 2.223 10 1 EECF Cc1c(O)ccc2c1[C@@H](c1cc([N+](=O)[O-])ccc1O)N[C@H](C(=O)O)C2 963487847 DYVOTCAZZBKULF-BLLLJJGKSA-N 344.323 2.003 10 1 EECF O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)NCC3CC3)ccc21 1857765314 JFGZGMNXYSZVJT-UHFFFAOYSA-N 341.388 2.150 10 1 EECF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)C(=O)C2=O 957811013 FEYWBXIFFOEJAN-QGZVFWFLSA-N 330.292 2.001 10 1 EECF COc1cc(O)c2c(c1O)C(=O)c1cc(C)c(OC(C)=O)cc1C2=O 84670322 VGHXDXKATCUDON-UHFFFAOYSA-N 342.303 2.116 10 1 EECF COc1ccc([C@@H]2C[C@H](c3ccc(O)cc3O)NN2C(C)=O)c(O)c1 28137834 RLHVTHFMZRZMPK-CVEARBPZSA-N 344.367 2.351 10 1 EECF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](OC)C2=O 29037469 KTQFOHHZQDGISL-IRXDYDNUSA-N 332.308 2.143 10 1 EECF biogenic CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C)CCO)c1 17722832 PVTGVRKRAQMZOS-QURGRASLSA-N 349.826 2.447 10 1 EECF COc1cc(/C=C/c2nc3cccc(C(N)=O)c3[nH]2)cc(O)c1O 587785522 NHGXTPRSVKHQEM-AATRIKPKSA-N 325.324 2.252 10 1 EECF C/C=C1\CN2[C@@H]3C[C@H]1[C@@H]1[C@H]2C[C@@]2(c4cc(OC)ccc4N(C)[C@H]32)[C@@H]1O 238780033 QFJCZEAKZSDBCK-SFQDDGNDSA-N 338.451 2.165 10 1 EECF COc1ccccc1C(=O)NC1=N[C@@H](c2ccccc2F)CC(=O)N1 6817956 JJKSCVJXEXSCGO-CQSZACIVSA-N 341.342 2.181 10 1 EECF Cn1c(O)c(/N=N\C(=O)CNC(=O)c2cccnc2)c2ccccc21 102373112 WSSOTIGWTCDMEJ-MRCUWXFGSA-N 337.339 2.319 10 1 EECF CS(=O)(=O)Nc1ccc(O)c(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1 586948244 MADKUGSOSUBQBU-UHFFFAOYSA-N 348.340 2.215 10 1 EECF CN(C)c1ccc(/C=C/C(=O)NS(=O)(=O)c2ccccc2)cc1 42232768 JOTJJCGNGYZUIV-JLHYYAGUSA-N 330.409 2.271 10 1 EECF COc1c(O)c(O)cc2c1-c1ccc(OC)c(=O)cc1[C@@H](N)CC2 13452899 OEVREMJUFSNZLY-LBPRGKRZSA-N 329.352 2.088 10 1 EECF biogenic COc1cc(O)c2c(c1OC(C)=O)C(=O)c1cc(C)c(O)cc1C2=O 84759437 SLRWHAFJOXBJHC-UHFFFAOYSA-N 342.303 2.116 10 1 EECF NCCC(=O)NCCC(=O)Nc1c2ccccc2nc2ccccc12 45350018 OSRIKERAKPEJGU-UHFFFAOYSA-N 336.395 2.182 10 1 EECF CO[C@H]1O[C@]2(OC)C[C@H]3CC[C@H](O)[C@H](C)[C@@]3(C)[C@H](OC)C2=C1C 238732017 CLQUNRBWTPVVAG-MVXOUDMRSA-N 326.433 2.480 10 1 EECF CO[C@@H](c1ccc(O)c(O)c1)[C@H]1OC[C@H](O)[C@@H]1c1ccc(O)cc1 238781540 HILPPGVQPDSRFX-XSLAGTTESA-N 332.352 2.034 10 1 EECF CC(C)(C)c1cc(I)c(O)c(CNCCN)c1 27869146 GVMMFAOYCGWSBL-UHFFFAOYSA-N 348.228 2.343 10 1 EECF COc1cc2c(cc1O)CC[N@+]1(C)c3cc4c(cc3[C@@H](O)[C@H]21)OCO4 2356575838 CVCLYISJHIEWIH-XUVXKRRUSA-O 342.371 2.411 10 1 EECF CN(C)/N=N\c1ccc(S(=O)(=O)NC(=O)Cc2ccccc2)cc1 13114128 LMLZGNQHARVGDI-ZPHPHTNESA-N 346.412 2.295 10 1 EECF NS(=O)(=O)c1ccc(/N=N/[CH-]c2ccc(O)cc2)c([N+](=O)[O-])c1 169728226 VHTDTDYXIWJSCL-FOCLMDBBSA-N 335.321 2.242 10 1 EECF COc1c(O)c(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1OC 14437297 BBYWJFDEIJPQMI-UHFFFAOYSA-N 346.291 2.300 10 1 EECF biogenic CCc1cc(C)cc(CC)c1[C@@H]1C(=O)N2C[C@@H]3CC[C@H](CN2C1=O)O3 299847597 IQZWMJOTVGFXAN-VQFNDLOPSA-N 342.439 2.350 10 1 EECF [N-]=[N+]=NCCCOc1nc(N)c2nc(O)n(Cc3ccccc3)c2n1 40405228 HRGCDYUGGBKPSD-UHFFFAOYSA-N 340.347 2.242 10 1 EECF CCOC(=O)CN(C)C[C@H]1CCc2c(n(C)c3ccccc23)C1=O 1857535167 GZBRIICVPKAWNO-CYBMUJFWSA-N 328.412 2.418 10 1 EECF NCCCn1c2c(c3ccccc3c1=O)C(=O)c1cc3c(cc1-2)OCO3 27188526 JSZUCFRIEXZSNW-UHFFFAOYSA-N 348.358 2.290 10 1 EECF O=C(/C=C/c1ccc(O)c(O)c1)Oc1ccc2c(c1)C(=O)OCC2 238786944 AUWTYPJGEGCHGD-QHHAFSJGSA-N 326.304 2.430 10 1 EECF CC(=O)N1N=C(c2ccc(O)c(O)c2)C[C@@H]1c1ccc(O)c(O)c1 473213465 FKBXYRSJHNKIKN-CYBMUJFWSA-N 328.324 2.207 10 1 EECF COc1cc(CCCO)cc2c1O[C@H](c1ccc(O)c(O)c1)[C@@H]2CO 2356553479 BRXZKNYGADMTLG-RDTXWAMCSA-N 346.379 2.241 10 1 EECF COc1cc(C[C@H]2NCCc3cc(O)c(O)cc32)cc(N)c1OC 89455184 YMYPABKMCLHRJD-CQSZACIVSA-N 330.384 2.127 10 1 EECF O=c1cc(CCc2ccccc2O)oc2c(O)c(O)c(O)c(O)c12 95918985 NJTJTTYZOGWTFG-UHFFFAOYSA-N 330.292 2.106 10 1 EECF biogenic,in-vitro COc1cc(C[C@H](CN)c2ccc(O)c(O)c2)cc(OC)c1OC 169322176 OCIOUBSKGWVMCK-CYBMUJFWSA-N 333.384 2.409 10 1 EECF COc1ccc2c(c1O)C[N+]1(C)CC[C@H]3C[C@@H](O)[C@H](OC)C[C@@H]3[C@H]1C2 70454858 OKCPDYCEEXNUHV-PBRNXYISSA-O 348.463 2.078 10 1 EECF biogenic,in-vitro CC(C)NC[C@@H](O)CNc1cccc2c1C(=O)c1ccccc1C2=O 84690895 KHSBIPJAPMSHFW-CYBMUJFWSA-N 338.407 2.233 10 1 EECF C[C@@H]1O[C@@H](Nc2ccc(/N=N\c3ccccc3)cc2)[C@H](O)[C@H](O)[C@H]1O 102108400 XGASUXNFWLJGAS-PXTIBBQDSA-N 343.383 2.341 10 1 EECF O=C(O)C[C@H]1C(O)=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 2356629905 URLHMGRLORNLMZ-SECBINFHSA-N 346.291 2.387 10 1 EECF CN(CCC1(c2ccccc2)C(=O)c2ccccc2C1=O)CC(=O)O 28572117 IBAOXZZEZQXYBH-UHFFFAOYSA-N 337.375 2.410 10 1 EECF CCOCc1c(O)cc2c(c1O)C(=O)c1ccc(OC)c(O)c1C2=O 14758506 XTXAOKFDPSACFJ-UHFFFAOYSA-N 344.319 2.124 10 1 EECF biogenic,in-vitro CS(=O)(=O)Nc1ccc(O)c(-c2nc3cc(Cl)cnc3[nH]2)c1 586948585 JUNZNCVEOLPYMU-UHFFFAOYSA-N 338.776 2.355 10 1 EECF COc1ccc([C@]2(C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c(O)c1 963553338 SLGJZOOLZZPEBO-KXBFYZLASA-N 343.379 2.277 10 1 EECF CO[C@H]1O[C@@]2(OC)C[C@@H]3CC[C@@H](O)[C@@H](C)[C@@]3(C)[C@@H](OC)C2=C1C 15159847 CLQUNRBWTPVVAG-VXNIMSTFSA-N 326.433 2.480 10 1 EECF endogenous,in-man Cc1cc(C=O)cc([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)c1O 962895421 JUDLGLUJVLESMB-HOTGVXAUSA-N 329.327 2.341 10 1 EECF COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(O)c(O)c2)ccc1O 6483745 XBCBLTNWXORJGM-UONOGXRCSA-N 344.363 2.386 10 1 EECF biogenic,in-vitro Cc1ccc2c(n1)N(C)[C@@H](CO)CCN(Cc1ccccc1O)C2 2356293248 FEQNYRXJNCHTDW-QGZVFWFLSA-N 327.428 2.299 10 1 EECF Cc1ccc(C(=O)O)cc1NC(=O)CCc1cc(O)c(O)c(O)c1 35269403 GMYGPJIWWTWLKU-UHFFFAOYSA-N 331.324 2.381 10 1 EECF CCOC(=O)[C@]1(C)[C@@H](C)NC(=O)N(C)[C@@H]1c1ccc(N(C)C)cc1 473155251 QWEGDTKWVOIOJG-CDHAZOANSA-N 333.432 2.407 10 1 EECF COc1cccc2nc3c(C(=O)NCCN(C)C)cccc3c(N)c12 27525547 KNZNOVXFIXHFPF-UHFFFAOYSA-N 338.411 2.270 10 1 EECF COc1ccc(C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O 28477614 ACLNEXXYOZWNJP-UHFFFAOYSA-N 346.335 2.492 10 1 EECF O=C(/C=C/c1ccc(O)cc1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O 13526420 KIMHJUCTTIEANQ-KZJSRBBCSA-N 344.319 2.056 10 1 EECF in-vitro O=c1ccc2cc3c(cc2o1)OC[C@H]([C@H](O)c1ccc(O)c(O)c1)O3 6091632 ZHXRTJYHLGJEEE-SJLPKXTDSA-N 342.303 2.078 10 1 EECF biogenic O=C1C(=O)C(c2c[nH]c3ccccc23)C(=O)C(=O)C1c1ccccc1 169716544 JRNZALJNNGXWPG-UHFFFAOYSA-N 331.327 2.325 10 1 EECF C=c1[nH]n(-c2ccccc2)c(=O)/c1=C/C=C\c1ccc(N(C)C)cc1 169688327 MOPSYDGILXZQDH-SZANKJDSSA-N 331.419 2.136 10 1 EECF O=Cc1ccn(CCCCNC(=O)C=Cc2ccc(O)c(O)c2)c1 2356398853 FSOWXZAERWXWJL-UHFFFAOYSA-N 328.368 2.322 10 1 EECF CO[C@@H]1O[C@@]2(OC)C[C@@H]3CC[C@@H](O)[C@@H](C)[C@@]3(C)[C@@H](OC)C2=C1C 15159846 CLQUNRBWTPVVAG-GBGZMXSXSA-N 326.433 2.480 10 1 EECF endogenous,in-man Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccc(O)c(O)c1)(C(=O)O)O2 587403761 LNAXSJPITWOAEI-GOSISDBHSA-N 343.335 2.020 10 1 EECF Oc1ccc([C@H]2OC[C@@H]3[C@@H](c4cc(O)c(O)c(O)c4)OC[C@H]23)cc1O 14641297 YUZGPDHHZODDAB-LSLOVBDISA-N 346.335 2.290 10 1 EECF Cc1cc(C)c2c(c1O)[C@@H](NC(=O)CN1CCCC1=O)C(C)(C)C2 26163247 JYWNAMFBCJYQKV-GOSISDBHSA-N 330.428 2.371 10 1 EECF O=C(C=Cc1ccc(O)c(O)c1)Oc1ccc2c(c1)C(=O)OCC2 2356405677 AUWTYPJGEGCHGD-UHFFFAOYSA-N 326.304 2.430 10 1 EECF COc1cc(C(=O)C(=O)c2cc(OC)c(O)c(OC)c2)ccc1O 138806332 BMDWDCLIBDTASJ-UHFFFAOYSA-N 332.308 2.189 10 1 EECF COC(=O)c1ccc2nc(/C=C/c3cc(O)c(O)c(OC)c3)[nH]c2n1 587786385 SVNCCMGYCAYEEZ-ZZXKWVIFSA-N 341.323 2.335 10 1 EECF Cc1cnc(N2CCN(C)CC2)nc1NCc1ccc(N(C)C)cc1 82202794 GBNABGCTCILWFY-UHFFFAOYSA-N 340.475 2.215 10 1 EECF CN(C)C(=O)c1ccc2[nH]c(-c3ccc(N(C)CCO)cc3)nc2c1 587193250 WDYBNIMCXBCEOA-UHFFFAOYSA-N 338.411 2.360 10 1 EECF COCCCCOc1ccc(/C=C2\C(=O)NC(=S)N=C2O)cc1 45286457 YYZVIEAFSURTQG-UHFFFAOYSA-N 334.397 2.247 10 1 EECF COC(=O)C[C@@H]1c2cccc3c2[C@@H](CNC3)c2ccc(O)c(O)c21 96135317 XBILGIMPJNNKOD-KGLIPLIRSA-N 325.364 2.341 10 1 EECF CS(=O)(=O)Nc1ccc(O)c(-c2nc3cccc([N+](=O)[O-])c3[nH]2)c1 586947728 CFMVPUQWHVQTIT-UHFFFAOYSA-N 348.340 2.215 10 1 EECF O=C(O)/C=C\c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](CO)O2 238787702 RVKSBQRLCFURSH-SDKSXNFVSA-N 344.319 2.069 10 1 EECF Nc1ccc(Oc2ccc3nc(C[C@H](O)CC(=O)O)[nH]c3c2)cc1 586890848 OYOFTSUSKKKVRR-NSHDSACASA-N 327.340 2.316 10 1 EECF CCc1cc(C)cc(CC)c1[C@H]1C(=O)N2CCO[C@H](C)CN2C1=O 103192095 XYFFMHAAAAZOKT-DYVFJYSZSA-N 330.428 2.208 10 1 EECF O=C1O[C@H](c2ccc(O)c(O)c2)[C@H]2CO[C@H](c3ccc(O)c(O)c3)[C@@H]12 14727711 DFZNKMAEHVZMHR-YQMWTZAJSA-N 344.319 2.111 10 1 EECF CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)C[C@@H]1c1ccoc1 1911583394 PTMLGLYYKVHBQN-GFCCVEGCSA-N 331.284 2.297 10 1 EECF CC(C)[C@H](O)c1cc2c([nH]1)C(=O)c1cc([C@H](O)C(C)C)[nH]c1C2=O 14721892 LYYNFZYGNXMEQX-IYBDPMFKSA-N 330.384 2.497 10 1 EECF biogenic COCCN1C(=O)c2ccccc2[C@H](C(=O)O)[C@H]1c1ccccc1O 20583501 YVOYHYMDEFXRBI-DLBZAZTESA-N 341.363 2.404 10 1 EECF CCC[C@@H](O)CN1CCC(=O)N(CC)Cc2cc3c(cc21)OCO3 299850182 BBCPOLYDVIFPIU-CQSZACIVSA-N 334.416 2.135 10 1 EECF C=C1C=C(C)n2nc(N)c(N=Nc3ccc(S(N)(=O)=O)cc3)c2N1 957914700 LHGKFKMWGMDORH-UHFFFAOYSA-N 345.388 2.328 10 1 EECF CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)C[C@H]1c1ccoc1 1911583395 PTMLGLYYKVHBQN-LBPRGKRZSA-N 331.284 2.297 10 1 EECF COc1c(OC)c(OC)c2c(c1OC)C(=O)c1cccc(O)c1C2=O 14639483 SRUJKEFCIXYWDT-UHFFFAOYSA-N 344.319 2.202 10 1 EECF biogenic,in-vitro COc1ccc(C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1N 29047389 MCQVUBQLZPGBBX-UHFFFAOYSA-N 345.351 2.369 10 1 EECF CC(=O)Oc1cccc2c1C(=O)c1c(-c3ccncc3)noc1C2=O 84711674 HDWUJUBMGVCVPM-UHFFFAOYSA-N 334.287 2.437 10 1 EECF CO[C@H](c1ccc(O)c(O)c1)[C@@H]1OC[C@H](O)[C@@H]1c1ccc(O)cc1 2356408502 HILPPGVQPDSRFX-WNRNVDISSA-N 332.352 2.034 10 1 EECF CNCCc1c[nH]c2c1C(=O)c1c(-c3ccc(O)cc3)c[nH]c1C2=O 14888131 MVUIVMXYMJJTCM-UHFFFAOYSA-N 335.363 2.253 10 1 EECF biogenic COc1cc2c(c(O)c1C)C(=O)c1cc(OC)c(O)c(OC)c1C2=O 238752791 FVUSIGFBEZPOSJ-UHFFFAOYSA-N 344.319 2.207 10 1 EECF O=C1c2cnncc2C(=O)c2nc3cc(OC(F)(F)F)ccc3nc21 28651667 BGEMJGUECGHJCV-UHFFFAOYSA-N 346.224 2.094 10 1 EECF CC(=O)O[C@@H]1Cc2ccc(O)c(O)c2O[C@H]1c1ccc(O)c(O)c1 13537296 KIZOXLKDAVLXEX-ZBFHGGJFSA-N 332.308 2.117 10 1 EECF CCO[C@@H]1c2ccc(O)c(O)c2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O 14436104 NQOFTXRHCNWFGZ-ARFHVFGLSA-N 334.324 2.081 10 1 EECF biogenic CN(CCO)c1ccc(-c2nc3c(S)nc(S)nc3[nH]2)cc1 587193304 YBSRQJHSKOEPNA-UHFFFAOYSA-N 333.442 2.026 10 1 EECF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](OC)C2=O 29037471 KTQFOHHZQDGISL-DLBZAZTESA-N 332.308 2.143 10 1 EECF biogenic,in-vitro Cc1cnc(N(C)CCN(C)C)nc1NCc1ccc(N(C)C)cc1 82202815 GAJHYQINWSWZSN-UHFFFAOYSA-N 342.491 2.461 10 1 EECF CC=C1CN2[C@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@@H]4[C@H]2C[C@H]1[C@@H]3[C@@H]5O 2356611976 QFJCZEAKZSDBCK-IDLKRIRRSA-N 338.451 2.165 10 1 EECF CC(=O)OC[C@]1(C)CC[C@H](O)[C@]2(C)c3ccc(O)c(O)c3C(=O)C[C@@H]21 2356652757 OQLIQBVKXKNARA-LVFSCSRESA-N 348.395 2.282 10 1 EECF CC(=O)N1CCC(C2=NNC(=O)[C@H]2/N=N\c2ccc(F)cc2F)CC1 102639096 LHMJRAAQHHRNBB-AYAKEVCGSA-N 349.341 2.161 10 1 EECF COc1cc([C@H]2Oc3cc(O)ccc3C(=O)C2=O)cc(OC)c1OC 957811055 MUOGWLIVTUKTNY-QGZVFWFLSA-N 344.319 2.304 10 1 EECF O=C(O)CN1C(=O)/C(=C/c2c(F)ccc(F)c2F)SC1=S 1857636823 ILKKKZBMACCENW-BAQGIRSFSA-N 333.312 2.390 10 1 EECF C=Cc1c(OC=O)cc(O)c2c1O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2 87723249 MIIZBQRJZGDWTF-RDJZCZTQSA-N 344.319 2.019 10 1 EECF COc1cc2c(c(O)c1OC)C(=O)C(=O)[C@@H](c1ccc(O)cc1)O2 957811039 LHOSICICHYXZDW-MRXNPFEDSA-N 330.292 2.001 10 1 EECF COc1cc2c(cc1O)CC[N@+]1(C)c3cc4c(cc3[C@@H](O)[C@@H]21)OCO4 2356575837 CVCLYISJHIEWIH-VAMGGRTRSA-O 342.371 2.411 10 1 EECF CNC[C@]1(c2ccc(O)c(O)c2)CC(=O)c2cc(C)cc(N)c2O1 587388292 ZRJYLJFOADIYKX-SFHVURJKSA-N 328.368 2.069 10 1 EECF CCNC(=O)CCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587230450 KHVLOLFRVINKLC-UHFFFAOYSA-N 347.374 2.407 10 1 EECF C[C@@H]1OC[C@H]2[C@H](C[C@H]3N[C@@H]2Cc2c3n(C)c3ccccc23)[C@@H]1CO 2356335535 BXYUQBYZSFOVMX-USMBNBSNSA-N 326.440 2.397 10 1 EECF CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)C[C@H]1c1nccs1 1911579895 IAXKUAVFDVWNOY-NSHDSACASA-N 348.340 2.160 10 1 EECF O=C(OCCc1ccc(O)c(O)c1)OCCc1ccc(O)c(O)c1 1857638727 AKXMLABMZQPSCS-UHFFFAOYSA-N 334.324 2.447 10 1 EECF O=C(O)C=Cc1ccc2c(c1)O[C@H](CO)[C@H](c1ccc(O)c(O)c1)O2 2356486811 FFMAMRFQOOHFDW-AEFFLSMTSA-N 344.319 2.069 10 1 EECF COc1c(O)cc2c(c1OC)C(=O)c1c(O)cc(C)c(OC)c1C2=O 238742958 KIKUHBMDBVOXFZ-UHFFFAOYSA-N 344.319 2.207 10 1 EECF CN(CCO)c1ccc(-c2nc3cc(F)c(C(=O)O)cc3[nH]2)cc1 587192949 METLWYXGVKVBFW-UHFFFAOYSA-N 329.331 2.496 10 1 EECF NC(=O)CN(/N=N\c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 13154785 XYMKVTMOAYFVQM-MSUUIHNZSA-N 344.287 2.494 10 1 EECF CSc1ccc2c(cc1=O)[C@@H](N)CCc1cc(O)c(O)c(O)c1-2 13779617 BVSWCHKUHPLQQX-NSHDSACASA-N 331.393 2.499 10 1 EECF COc1ccc(O)c([C@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2C)c1 4563839 VBXYARLHJFDHPV-HOTGVXAUSA-N 327.336 2.396 10 1 EECF CC1=NN(C(=O)CN2CCOCC2)[C@H](c2cc(Cl)ccc2O)C1 299854648 AFFAMUKKAMXZLF-AWEZNQCLSA-N 337.807 2.027 10 1 EECF COc1cc(C[C@@H](CN)c2ccc(O)c(O)c2)cc(OC)c1OC 169322175 OCIOUBSKGWVMCK-ZDUSSCGKSA-N 333.384 2.409 10 1 EECF COCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O 28367555 NUTHLFHHSUJIPX-UHFFFAOYSA-N 346.291 2.265 10 1 EECF O=C(O)/C=C/c1ccc2c(c1)O[C@H](CO)[C@H](c1ccc(O)c(O)c1)O2 206734476 FFMAMRFQOOHFDW-MTDRZROQSA-N 344.319 2.069 10 1 EECF CS(=O)(=O)Nc1ccc(O)c(-c2nc3c(Cl)ccnc3[nH]2)c1 586949755 ZJHJWWBMEBUKPI-UHFFFAOYSA-N 338.776 2.355 10 1 EECF COC(=O)/C=C1\C[C@H](O)C[C@@H](N=[N+]=[N-])[C@@H]1OC(=O)c1ccccc1 13558388 HOQGHDWSOWFJRK-UEPJRXRCSA-N 331.328 2.145 10 1 EECF O=C(O)C=Cc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](CO)O2 2356395658 RVKSBQRLCFURSH-FUHWJXTLSA-N 344.319 2.069 10 1 EECF COc1cc(O)c2c(c1C)C(=O)N(c1cccc(CC(=O)O)c1)C2 28950816 ZZAQHZADYZMINR-UHFFFAOYSA-N 327.336 2.497 10 1 EECF C[C@H]1Cc2c(O)cc3c(c2[C@H](O)C1)C(=O)c1c(O)ccc(O)c1C3=O 2356716501 NXMMIDHKNNDZHM-WPPNPWJKSA-N 340.331 2.195 10 1 EECF COC(=O)c1ccc2[nH]c(-c3ccc(N(C)CCO)cc3)nc2c1 587192907 JQQVIYWQSFQODI-UHFFFAOYSA-N 325.368 2.445 10 1 EECF O=C(O)c1cc2cc(O)c(O)cc2c(Cc2ccc(O)c(O)c2)n1 13470138 WKANIWASZPCCLQ-UHFFFAOYSA-N 327.292 2.346 10 1 EECF COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1OC 14437041 SYFVLDHARWXXFR-UHFFFAOYSA-N 346.291 2.300 10 1 EECF biogenic COc1c(-c2cc(O)c(O)c(O)c2)oc2cc(O)c(C)c(O)c2c1=O 14437977 NYLZWWYZSQFXJT-UHFFFAOYSA-N 346.291 2.305 10 1 EECF biogenic CO[C@H]1O[C@]2(OC)C[C@@H]3CC[C@@H](O)[C@@H](C)[C@@]3(C)[C@@H](OC)C2=C1C 15159849 CLQUNRBWTPVVAG-QOQAXANBSA-N 326.433 2.480 10 1 EECF endogenous,in-man C[C@@H]1CC2=C([C@H](O)C1)[C@@H]1C(=O)c3c(O)ccc(O)c3C(=O)[C@H]1C=C2 2356341877 ZLYLTASRBWKNSI-FMBSFYNOSA-N 326.348 2.366 10 1 EECF O=C1NC([C@@H]2CNc3ccc(O)cc32)=C/C1=C1\C(=O)Nc2ccccc21 238760551 LEJQUNAZZRYZKJ-QFGUUYLXSA-N 345.358 2.321 10 1 EECF CC(=O)OC[C@]1(C)CC[C@H](O)[C@]2(C)c3ccc(O)c(O)c3C(=O)C[C@H]21 2356652759 OQLIQBVKXKNARA-STEAMIEHSA-N 348.395 2.282 10 1 EECF CCCC[C@@H](C/N=N/S(=O)(=O)N(C)C)NC(=O)OC(C)(C)C 169719115 VXNHDTPNJSTNQB-QPQCVSCISA-N 336.458 2.329 10 1 EECF NC(=O)c1cc(N2CCOCC2)ccc1OCCc1cccc(F)c1 1857760242 IORHUWRJSRTFMZ-UHFFFAOYSA-N 344.386 2.383 10 1 EECF O=C(O)C=Cc1cc(O)c2c(c1)[C@H](CO)[C@H](c1ccc(O)c(O)c1)O2 2356551092 PYEAAJNVJSVIIA-SJCJKPOMSA-N 344.319 2.111 10 1 EECF CC(=O)O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1 38421537 CCTIBFOBERZTCX-IRXDYDNUSA-N 332.308 2.117 10 1 EECF biogenic Cc1ccc(C)n1-c1cc(C(=O)N2CCOCC2)ccc1C(=O)O 219903759 JHKUFGFDCKLUCV-UHFFFAOYSA-N 328.368 2.265 10 1 EECF C[C@H]1CC(=O)c2c(cc(O)c(O)c2C(=O)c2cccc(O)c2CO)C1 2356798906 SZJSZKIAVZJNAR-SECBINFHSA-N 342.347 2.292 10 1 EECF O=C(O)C=Cc1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](CO)O2 2356395660 RVKSBQRLCFURSH-WMZOPIPTSA-N 344.319 2.069 10 1 EECF C[C@@H]1OC[C@@H]2[C@H]3Cc4c(n(C)c5ccccc45)[C@@H](C[C@H]2[C@H]1CO)N3 2356335532 BXYUQBYZSFOVMX-BLYMFVFMSA-N 326.440 2.397 10 1 EECF Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1 29320514 QLPBUAFTCFYLPL-INIZCTEOSA-N 325.412 2.322 10 1 EECF Cn1c2c(c3ccccc31)CC[C@H]1[C@@H](CO)[C@H]3C[C@H]2N1CC3=CCO 2356416172 KMYCTELLNHGMNK-QGZVKYPTSA-N 338.451 2.397 10 1 EECF COc1cc(/C=C\c2nc3cncc([N+](=O)[O-])c3[nH]2)cc(O)c1O 587786451 UEZXCBXGOIGSGI-IHWYPQMZSA-N 328.284 2.456 10 1 EECF CO[C@@H]1O[C@]2(OC)C[C@@H]3CC[C@@H](O)[C@@H](C)[C@@]3(C)[C@@H](OC)C2=C1C 15159848 CLQUNRBWTPVVAG-UZLYDULCSA-N 326.433 2.480 10 1 EECF endogenous,in-man COc1ccc(NCCNC(C)=O)c2c1C(=O)c1ccccc1C2=O 28768942 YTPIQACIEJJHIL-UHFFFAOYSA-N 338.363 2.019 10 1 EECF COc1cc2c(c(OC)c1O)C(=O)c1c(O)cc(C)c(OC)c1C2=O 14647387 XTWFLSBRYHUYMO-UHFFFAOYSA-N 344.319 2.207 10 1 EECF biogenic N=c1oc2c(O)c(O)ccc2cc1C(=O)Nc1ccccc1CO 26491376 XTFHZTSYDCAORO-UHFFFAOYSA-N 326.308 2.068 10 1 EECF COc1ccc2c(c1O)CN1CCc3cc(CO)c(O)cc3[C@H]1C2 2356435999 WQHQWBLCZPRPBJ-MRXNPFEDSA-N 327.380 2.254 10 1 EECF C[C@@H](O)C1(C)Cc2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C1 49066972 BOXWNEZQGRBMFD-SSDOTTSWSA-N 348.351 2.073 10 1 EECF CO[C@@H]1C2=C(C)[C@H](OC)O[C@]2(OC)C[C@@H]2CC[C@@H](O)[C@H](C)[C@]21C 85691295 CLQUNRBWTPVVAG-OZJCWWBWSA-N 326.433 2.480 10 1 EECF in-man COC(=O)c1cc2nc(/C=C/c3cc(O)c(O)c(OC)c3)[nH]c2cn1 587786261 SCROXEYJSCTHLM-ONEGZZNKSA-N 341.323 2.335 10 1 EECF CN(CCO)c1ccc(-c2nc3cc([C@@H](N)N=O)ccc3[nH]2)cc1 587193146 UNWBZJHVLJLRMH-INIZCTEOSA-N 325.372 2.382 10 1 EECF O=C1NC([C@@H]2CNc3ccc(O)cc32)=CC1=C1C(=O)Nc2ccccc21 2356681993 LEJQUNAZZRYZKJ-CQSZACIVSA-N 345.358 2.321 10 1 EECF O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc(F)cc1 40891816 KDUJLNZMVVPFOC-UHFFFAOYSA-N 339.333 2.216 10 1 EECF COc1ccc(N2CCN(C(=O)n3nnc4ccccc43)CC2)cc1 95577811 WBLSKAVQMQRVDJ-UHFFFAOYSA-N 337.383 2.230 10 1 EECF O=C1NC([C@H]2CNc3ccc(O)cc32)=CC1=C1C(=O)Nc2ccccc21 2356681992 LEJQUNAZZRYZKJ-AWEZNQCLSA-N 345.358 2.321 10 1 EECF CC1=NN(C(=O)CN2CCCC[C@@H]2[N+](=O)[O-])[C@@H](c2ccccc2O)C1 84605243 SUYDDRDKWNINSK-ZBFHGGJFSA-N 346.387 2.130 10 1 EECF CC(=O)N1N=C(c2ccc(O)cc2O)C[C@@H]1c1ccc(O)c(O)c1 95586753 RRPRXRJPSHVHSV-CQSZACIVSA-N 328.324 2.207 10 1 EECF COc1cc2oc3c(c(=O)c2c(O)c1O)-c1ccccc1O[C@@H]3O 13404455 YXNPWWDSZATZRH-KRWDZBQOSA-N 328.276 2.263 10 1 EECF biogenic CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)C[C@@H]1c1nccs1 1911579893 IAXKUAVFDVWNOY-LLVKDONJSA-N 348.340 2.160 10 1 EECF Cn1cc2c3c1C(=O)c1[nH]cc(-c4ccc(O)cc4)c1C3=[N+](C)CC2 95566028 JZWNFQYCCDMCPF-UHFFFAOYSA-O 332.383 2.306 10 1 EECF CCOC(=O)[C@H]1C(C)=Nc2ncnn2[C@@H]1c1ccc(N(C)C)cc1 169690511 WORXZIXWBVNXOD-LSDHHAIUSA-N 327.388 2.219 10 1 EECF COc1ccc([C@@H]2CC(=O)NC(NC(=O)c3ccccc3F)=N2)cc1 6869503 FACZQNUWQGMIDJ-HNNXBMFYSA-N 341.342 2.181 10 1 EECF CC(=O)N1N=C(c2ccc(O)cc2O)C[C@H]1c1ccc(O)c(O)c1 95586752 RRPRXRJPSHVHSV-AWEZNQCLSA-N 328.324 2.207 10 1 EECF CC(=O)N1[C@@H]2Cc3cc(O)c(O)cc3[C@H]1Cc1cc(O)c(O)cc12 27859259 NQWWRBREYALKBM-ZIAGYGMSSA-N 327.336 2.252 10 1 EECF COc1cccc2c1C(=O)c1c(OCCN(C)C)cccc1C2=O 29038301 CDOFJNPMTXFVCM-UHFFFAOYSA-N 325.364 2.411 10 1 EECF CC=C1CN2[C@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@@H]4[C@H]2C[C@H]1[C@@H]3[C@H]5O 2356611975 QFJCZEAKZSDBCK-GISGZELUSA-N 338.451 2.165 10 1 EECF COc1cc([C@@H]2NCCc3ccc(C(=O)N(C)C)cc32)c(O)cc1O 962930589 LXWKQLCQCSDWDG-GOSISDBHSA-N 342.395 2.043 10 1 EECF COc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(O)c3C(=O)N1CC2 1911574256 LDWXYKKDURJVCP-LBPRGKRZSA-N 327.336 2.108 10 1 EECF COc1c(O)c(O)c2c(c1OC)OC[C@H](Cc1ccc(O)cc1)C2=O 2356336170 HRIAPYHJYXWANV-JTQLQIEISA-N 346.335 2.255 10 1 EECF CC=C1CN2[C@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@@H]4[C@H]2C[C@H]1[C@H]3[C@H]5O 2356611977 QFJCZEAKZSDBCK-QILLPVKHSA-N 338.451 2.165 10 1 EECF COC(=O)c1c(OC)cc2c(c1C)C(=O)c1c(O)cccc1C2=O 34285888 BDCYFLNKHCNXDY-UHFFFAOYSA-N 326.304 2.271 10 1 EECF biogenic COc1cc([C@@H]2NCCc3nc4ccccn4c32)c(O)c([N+](=O)[O-])c1 962992078 WVZGRNMYGAEHBN-HNNXBMFYSA-N 340.339 2.192 10 1 EECF CC1=NN(C(=O)CN2CCOCC2)[C@@H](c2cc(Cl)ccc2O)C1 299854650 AFFAMUKKAMXZLF-CQSZACIVSA-N 337.807 2.027 10 1 EECF COC(=O)c1cc2nc(/C=C\c3cc(O)c(O)c(OC)c3)[nH]c2cn1 587786258 SCROXEYJSCTHLM-ARJAWSKDSA-N 341.323 2.335 10 1 EECF O=C(O)C=Cc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](CO)O2 2356395659 RVKSBQRLCFURSH-SJLPKXTDSA-N 344.319 2.069 10 1 EECF CN(CCO)c1ccc(-c2nc3cc([C@H](N)N=O)ccc3[nH]2)cc1 587193148 UNWBZJHVLJLRMH-MRXNPFEDSA-N 325.372 2.382 10 1 EECF O=c1ccc2cc3c(cc2o1)OC[C@H]([C@@H](O)c1ccc(O)c(O)c1)O3 6091633 ZHXRTJYHLGJEEE-AEFFLSMTSA-N 342.303 2.078 10 1 EECF biogenic COc1cc2c(c(OC)c1OC)C(=O)c1c(O)c(C)cc(O)c1C2=O 14647401 SLVDBDKSOJEDSU-UHFFFAOYSA-N 344.319 2.207 10 1 EECF in-vitro Cc1cc(OC(=O)c2c(C)cc(O)c(O)c2O)cc(O)c1C(=O)O 15122067 UPYXFRYWDWLGRX-UHFFFAOYSA-N 334.280 2.043 10 1 EECF biogenic C[C@H](C(=O)O)N1C(=O)/C(=C/c2cccc(C(=O)O)c2)SC1=S 1857761272 INPIAQPWFWNRSA-LWYMYGMPSA-N 337.378 2.059 10 1 EECF CCOc1ccc([C@@H]2CC(=O)NC(NC(=O)c3ccccc3)=N2)cc1 6870042 VACAQOAIZRSOHI-INIZCTEOSA-N 337.379 2.432 10 1 EECF O=C(NN1C(=O)CCS[C@H]1c1ccccc1O)c1ccncc1 84632059 HENNITPCOYGRQZ-INIZCTEOSA-N 329.381 2.096 10 1 EECF COP(=O)(OC)C(=[N+]=[N-])[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587407846 JIUVSLJOXVSWIX-AWEZNQCLSA-N 339.288 2.415 10 1 EECF O=C(Nc1ccc(O)c(O)c1)c1ccc2ccc(C(=O)O)c(O)c2n1 26498189 FAEJJAIMPDXNDF-UHFFFAOYSA-N 340.291 2.302 10 1 EECF CCc1cc(CC)c(C2C(=O)N3CCOCCN3C2=O)c(CC)c1 103168558 DGSXTLDNTZMWAL-UHFFFAOYSA-N 330.428 2.073 10 1 EECF O=C(O)C=Cc1cc(O)c2c(c1)[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O2 2356551094 PYEAAJNVJSVIIA-YVEFUNNKSA-N 344.319 2.111 10 1 EECF Cc1cc(O)c2c(c1)C(=O)c1cc(OCCN(C)C)cc(O)c1C2=O 1857617077 WMOBGAACIOVHDP-UHFFFAOYSA-N 341.363 2.122 10 1 EECF Cc1nc2c(C(=O)NCCc3ccccc3)cnn2c(O)c1Cl 8666486 WKAZEFFSTWKBSF-UHFFFAOYSA-N 330.775 2.369 10 1 EECF Cn1cc(/C=C2\C(=O)NN=C2c2cnns2)c2cc(F)ccc21 28954995 NCLSDCBRNPUAOD-WCIBSUBMSA-N 327.344 2.086 10 1 EECF Nc1ccc(Oc2ccc3nc(C[C@@H](O)CC(=O)O)[nH]c3c2)cc1 586890815 OYOFTSUSKKKVRR-LLVKDONJSA-N 327.340 2.316 10 1 EECF O=C(O)CN1C(=O)/C(=C/c2cc(-c3ccco3)on2)SC1=S 62233328 YKABHXABHMCOGN-YHYXMXQVSA-N 336.350 2.220 10 1 EECF COc1cc([C@H]2NCCc3ccc(C(=O)N(C)C)cc32)c(O)cc1O 962930590 LXWKQLCQCSDWDG-SFHVURJKSA-N 342.395 2.043 10 1 EECF C[C@@H]1CC(=O)c2c(cc(O)c(O)c2C(=O)c2cccc(O)c2CO)C1 2356798907 SZJSZKIAVZJNAR-VIFPVBQESA-N 342.347 2.292 10 1 EECF Cn1cnc2c(N3CCCCC3)nc(-c3cccc(O)c3O)nc21 1857595539 CVSHWHKSCVVPPE-UHFFFAOYSA-N 325.372 2.432 10 1 EECF Cc1oc2c(c1C(=O)OCCCCCO)C(=O)c1ncccc1C2=O 1857746060 DHAIYLXQUCDERU-UHFFFAOYSA-N 343.335 2.078 10 1 EECF COc1ccc2c(N)c3cccc(C(=O)NCCN(C)C)c3nc2c1 27546473 VZWIRZROSFXCHH-UHFFFAOYSA-N 338.411 2.270 10 1 EECF COc1ccc(N2CCN(Cc3cnc4cc(C)ncn34)CC2)cc1 43024571 UKYMWWSWPVWCCP-UHFFFAOYSA-N 337.427 2.369 10 1 EECF Cn1c(O)c(N=NC(=O)CNC(=O)c2cccnc2)c2ccccc21 253916071 WSSOTIGWTCDMEJ-UHFFFAOYSA-N 337.339 2.319 10 1 EECF CC=Cc1cc2c(c(=O)o1)-c1c(O)c(O)c(OC)c(C=O)c1CO2 2356519211 SHZXMBWJQUATLH-UHFFFAOYSA-N 330.292 2.465 10 1 EECF COc1cc(-c2coc3c(O)c(O)c(OC)c(O)c3c2=O)ccc1O 2356552788 CILNLQDHIJMQBX-UHFFFAOYSA-N 346.291 2.300 10 1 EECF O=C1c2cccc(O)c2C(=O)c2c(O)cc(C[n+]3ccccc3)cc21 95591193 GLKNPNIPVUDEPP-UHFFFAOYSA-O 332.335 2.209 10 1 EECF C[C@@H]1CN(c2ccccn2)CCN1CCC(=O)Nc1ccc(N)cc1 29548426 UKXAKQZMPLLQIM-OAHLLOKOSA-N 339.443 2.203 10 1 EECF [N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(Cl)nc(Cl)nc32)O[C@@H]1CO 45374012 KNNVSARERUNRAN-KVQBGUIXSA-N 330.135 2.092 10 1 EECF Nc1cnc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)nc1 587253013 XSVDPAYBFRCHTB-UHFFFAOYSA-N 341.330 2.378 10 1 EECF COc1ccc2c(c1)CN(c1ccc(OC)cc1CO)CN2C=O 13452437 ZPMNGXXERQAMJD-UHFFFAOYSA-N 328.368 2.137 10 1 EECF endogenous,in-man O=c1cc(/C=C/c2cc(O)c(O)c(O)c2)oc2c(O)c(O)ccc12 103175720 YYGFDZJAFOUNQR-OWOJBTEDSA-N 328.276 2.491 10 1 EECF CS(=O)(=O)Nc1ccc(O)c(-c2nc3cncc(Cl)c3[nH]2)c1 586948131 CSZOAKAESRMQFA-UHFFFAOYSA-N 338.776 2.355 10 1 EECF COc1ccc([C@H]2CC(=O)NC(NC(=O)c3ccccc3F)=N2)cc1 6869556 FACZQNUWQGMIDJ-OAHLLOKOSA-N 341.342 2.181 10 1 EECF CCc1cc(C)cc(CC)c1[C@@H]1C(=O)N2CCO[C@@H](C)CN2C1=O 103192098 XYFFMHAAAAZOKT-SUMWQHHRSA-N 330.428 2.208 10 1 EECF COc1cc(O)c2c(c1OC)OC[C@@H](Cc1ccc(O)c(O)c1)C2=O 473086179 BACVWAWURBESGE-SNVBAGLBSA-N 346.335 2.255 10 1 EECF COc1ccc(NC(=O)c2cc(O)c(O)c(OC)c2)c([N+](=O)[O-])c1 84538175 XYKNLOZFSPQQES-UHFFFAOYSA-N 334.284 2.276 10 1 EECF O=C(C=Cc1ccc(O)c(O)c1)O[C@@H](Cc1ccc(O)cc1)C(=O)O 2356418199 ZIUGAQNCXNLSFT-INIZCTEOSA-N 344.319 2.056 10 1 EECF CC[C@@]12CCc3c(c4ccccc4n3C)CCN(C[C@@H](O)[C@@H]1O)C2 2356606992 LZWQFKGUQLBGKC-AABGKKOBSA-N 328.456 2.101 10 1 EECF CC(C)(C)C(=O)OCN1CCN(c2ccc([C@H](N)N=O)cc2)CC1 957695406 YKDDEOYAEWUKBV-OAHLLOKOSA-N 334.420 2.079 10 1 EECF COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(O)c2)ccc1O 139058964 QIYGFJXYYCKUFJ-UONOGXRCSA-N 344.363 2.386 10 1 EECF O=C1c2cc([N+](=O)[O-])sc2C(=O)c2c(C3CCNCC3)ccnc21 1857751544 HYNLLGUGSKNNSB-UHFFFAOYSA-N 343.364 2.294 10 1 EECF CN(C)CCNC(=O)c1ccc2nnc3c(c2c1)C(=O)c1ccccc1-3 1772644842 BNEOGJLFPVMEBB-UHFFFAOYSA-N 346.390 2.133 10 1 EECF O=C(O)/C=C\c1ccc2c(c1)O[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O2 13312807 FFMAMRFQOOHFDW-QNILAPBPSA-N 344.319 2.069 10 1 EECF O=C(O)COc1c(-c2ccc(O)c(O)c2)oc2ccccc2c1=O 27200952 ZATWUXAMRXRDLM-UHFFFAOYSA-N 328.276 2.335 10 1 EECF CC(=O)OC[C@]1(C)CC[C@H](O)[C@@]2(C)c3ccc(O)c(O)c3C(=O)C[C@@H]12 2356652756 OQLIQBVKXKNARA-LNMJFAINSA-N 348.395 2.282 10 1 EECF CCc1cc(C)cc(CC)c1[C@@H]1C(=O)N2C[C@H]3COC[C@H]3CN2C1=O 299848031 MSUCSTBUSJDBFV-VQFNDLOPSA-N 342.439 2.065 10 1 EECF O=c1ccc2cc3c(cc2o1)O[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O3 1857639098 GMRIKLNJVBWXER-SJLPKXTDSA-N 342.303 2.078 10 1 EECF CCCc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cc(O)cc1C2=O 1857757089 FVTMPYIVHVZRTQ-UHFFFAOYSA-N 342.303 2.230 10 1 EECF COc1ccc(C[C@H]2COc3cc(OC)c(O)c(O)c3C2=O)cc1O 473126767 UQPVGLQCJLEABY-JTQLQIEISA-N 346.335 2.255 10 1 EECF Cc1ccc2c(c1)[C@H]1CC(=O)N(Cc3ccc(N)cc3)C(=O)C1=C(N)O2 1857645558 ALLOXVZLODUVOQ-OAHLLOKOSA-N 349.390 2.183 10 1 EECF CO[C@@H]1C2=C(C)[C@H](OC)O[C@]2(OC)C[C@@H]2CC[C@@H](O)[C@@H](C)[C@]21C 85691294 CLQUNRBWTPVVAG-PXVZDVJCSA-N 326.433 2.480 10 1 EECF in-man Cc1cc(O)c([C@@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c(O)c1 963493019 UTVFHHGGGICTGQ-BUXKBTBVSA-N 343.379 2.283 10 1 EECF Cc1cc(/N=N/Cc2ccc(O)cc2O)nc(N2CCOCC2)n1 169689807 LSNCXQWPFQEUSC-LVZFUZTISA-N 329.360 2.317 10 1 EECF COc1cc([C@@H]2OC[C@H](Cc3ccc(O)c(O)c3)[C@H]2CO)ccc1O 2356330179 HBBXOCRPFXCLKC-KSMMKXTCSA-N 346.379 2.351 10 1 EECF Cc1c(Sc2ccccc2)n(COCCN=[N+]=[N-])c(=O)[nH]c1=O 6520188 CCRVJBFQPKCASE-UHFFFAOYSA-N 333.373 2.281 10 1 EECF CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587234212 CVRHVQUDTJLCOG-QWHCGFSZSA-N 345.358 2.188 10 1 EECF CC(=O)Oc1cccc2c1C(=O)[C@H]1CC=C[C@@H](OC(C)=O)[C@H]1C2=O 104289491 NPMJTXFWZBYDJF-BJJXKVORSA-N 328.320 2.115 10 1 EECF Cc1ccc2c(c1)OC(N)=C1C(=O)N(Cc3ccc(N)cc3)C(=O)C[C@@H]12 206391107 GBGXYQYTRUCSJF-OAHLLOKOSA-N 349.390 2.183 10 3 EECF O=C1c2[nH]ccc(=O)c2C(=O)c2nccc(-c3ccccc3[N+](=O)[O-])c21 28360273 OLVWOTMODPKMJW-UHFFFAOYSA-N 347.286 2.121 10 1 EECF NC(=O)c1cc(N2CCOCC2)ccc1OCCc1ccccc1 1857645813 XKRZYDPKCMKCHP-UHFFFAOYSA-N 326.396 2.244 10 1 EECF CN(C)c1nc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2o1 49033222 ZXTHEPLUNGIYML-UHFFFAOYSA-N 331.328 2.026 10 1 EECF COc1cccc2nc(-c3cc(NS(C)(=O)=O)ccc3O)[nH]c12 586948989 WQFFUBOGCJRWHY-UHFFFAOYSA-N 333.369 2.316 10 1 EECF CS(=O)(=O)Nc1cc2c(cc1Sc1nccs1)C(=O)OC2 21397 TVSFBCFQMGXADL-UHFFFAOYSA-N 342.423 2.336 10 1 EECF O=C(O)C=Cc1ccc2c(c1)O[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O2 2356486814 FFMAMRFQOOHFDW-WMZOPIPTSA-N 344.319 2.069 10 1 EECF CS(=O)(=O)Nc1ccc(O)c(-c2nc3cccc(C(=O)O)c3[nH]2)c1 586949106 ZNIMAGKMGMBODC-UHFFFAOYSA-N 347.352 2.005 10 1 EECF CNc1c(C(=O)c2cc(OC)c(OC)c(OC)c2O)ccc(O)c1O 685935453 IBPJLAPGAPPOJA-UHFFFAOYSA-N 349.339 2.102 10 1 EECF biogenic,in-vitro O=C(O)/C=C/c1cc(O)c2c(c1)[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O2 138804461 PYEAAJNVJSVIIA-SBYCVYKPSA-N 344.319 2.111 10 1 EECF CC1=NN(C(=O)CN2CCCC[C@H]2[N+](=O)[O-])[C@@H](c2ccccc2O)C1 169727634 SUYDDRDKWNINSK-GDBMZVCRSA-N 346.387 2.130 10 1 EECF O=C(C(=O)c1cn(Cc2ccccc2)nn1)c1ccc([N+](=O)[O-])cc1 96932334 JDLUJPIMEHGPQV-UHFFFAOYSA-N 336.307 2.300 10 1 EECF COc1ccc2nc(-c3cc(NS(C)(=O)=O)ccc3O)[nH]c2c1 586949039 XWPBYZQLOQPSFH-UHFFFAOYSA-N 333.369 2.316 10 1 EECF CC[C@@]12CCc3c(c4ccccc4n3C)CCN(C[C@@H](O)[C@H]1O)C2 2356606993 LZWQFKGUQLBGKC-AQNXPRMDSA-N 328.456 2.101 10 1 EECF C[C@H]1CC(=O)[C@@H]2[C@@H]3C(=O)c4cccc(O)c4C(=O)[C@@H]3CC[C@@]2(O)C1 238762604 HSMRINIPWDKRFS-XQSRADPQSA-N 328.364 2.144 10 1 EECF COC(=O)c1c(O)ccc2c1c1c(n2C)C(=O)c2ccccc2C1=O 1663094 VCJIBONNXGZBJQ-UHFFFAOYSA-N 335.315 2.446 10 1 EECF O=C(O)C=Cc1ccc2c(c1)O[C@@H](CO)[C@@H](c1ccc(O)c(O)c1)O2 2356486812 FFMAMRFQOOHFDW-FUHWJXTLSA-N 344.319 2.069 10 1 EECF CCc1cc(C)cc(CC)c1[C@H]1C(=O)N2CCO[C@@H](C)CN2C1=O 103192102 XYFFMHAAAAZOKT-GUYCJALGSA-N 330.428 2.208 10 1 EECF COC(=O)c1ccc2nc(/C=C\c3cc(O)c(O)c(OC)c3)[nH]c2n1 587786383 SVNCCMGYCAYEEZ-UTCJRWHESA-N 341.323 2.335 10 1 EECF N=C(N)NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 28458055 PYPIQRUVDSXQIJ-UHFFFAOYSA-N 346.390 2.086 10 1 EECF COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(O)c3)oc2c1O 14437010 GZLICDZZLZMPPI-UHFFFAOYSA-N 346.291 2.300 10 1 EECF biogenic COc1c(Cl)c(OC)c(CN)c(O)c1I 29216411 ODFCMBILSPJMBZ-UHFFFAOYSA-N 343.548 2.126 10 1 EECF CCOC(=O)[C@@H]1C(C)=Nc2ncnn2[C@@H]1c1ccc(N(C)C)cc1 169690510 WORXZIXWBVNXOD-HUUCEWRRSA-N 327.388 2.219 10 1 EECF COc1ccc(-c2oc3cc(O)c(O)c(O)c3c(=O)c2O)cc1OC 40936902 IYBZIRCYVQEZBQ-UHFFFAOYSA-N 346.291 2.300 10 1 EECF CC1(C)Oc2cc(OC(=O)c3ccc(O)c(O)c3)ccc2C[C@@H]1O 72176183 QXPNPVMNCXZYIP-INIZCTEOSA-N 330.336 2.391 10 1 EECF CC(C)NC[C@H](O)CNc1cccc2c1C(=O)c1ccccc1C2=O 84690894 KHSBIPJAPMSHFW-ZDUSSCGKSA-N 338.407 2.233 10 1 EECF CC(=O)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O 96929292 MLWLTLXQUBNSAB-XVNBXDOJSA-N 328.324 2.414 10 1 EECF CC(C)(O)[C@H]1Cc2c(c(CO)cc3c2C(=O)c2ccccc2C3=O)O1 13383132 FSMCCTPYIROVRO-OAHLLOKOSA-N 338.359 2.029 10 1 EECF biogenic,in-vitro CCCc1c(O)ccc2c1O[C@](C)(C(=[N+]=[N-])C(=O)OCC)CC2=O 587472574 KEZPGWNUHYUYGE-KRWDZBQOSA-N 332.356 2.303 10 1 EECF COc1cc(CCCO)cc2c1O[C@@H](c1ccc(O)c(O)c1)[C@@H]2CO 2356553477 BRXZKNYGADMTLG-KDOFPFPSSA-N 346.379 2.241 10 1 EECF CC(=O)O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 38421535 CCTIBFOBERZTCX-DLBZAZTESA-N 332.308 2.117 10 1 EECF biogenic C[C@]1(CO)C(=O)C(=O)C[C@@]2(C)[C@H]1CC[C@@]1(CO)c3cocc3CC[C@@H]12 238758397 NUWJDIMLAKYDBS-SCQOQHIRSA-N 346.423 2.029 10 1 EECF CCCC(=O)Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O 2356785402 AECITTBCXLGTLG-UHFFFAOYSA-N 340.331 2.491 10 1 EECF CC1=NN(C(=O)CN2CCCC[C@@H]2[N+](=O)[O-])[C@H](c2ccccc2O)C1 84605241 SUYDDRDKWNINSK-HOCLYGCPSA-N 346.387 2.130 10 1 EECF COc1cc2c(c3c1OCO3)C(=O)c1c(OC)cc(C)c(O)c1C2=O 238739528 GYMHJZVSDZYFMA-UHFFFAOYSA-N 342.303 2.222 10 1 EECF CCC[C@H](O)CN1CCC(=O)N(CC)Cc2cc3c(cc21)OCO3 299850181 BBCPOLYDVIFPIU-AWEZNQCLSA-N 334.416 2.135 10 1 EECF Nc1ccc(CCNC[C@@H](O)COc2cccc3[nH]ccc23)cc1 29320509 QLPBUAFTCFYLPL-MRXNPFEDSA-N 325.412 2.322 10 1 EECF O=C1c2ccccc2C(=O)c2oc(C(=O)N3CCSCC3)cc21 1857563393 DYSHHTKMFBJEPK-UHFFFAOYSA-N 327.361 2.244 10 1 EECF C[C@@H]1Cc2c(O)cc3c(c2[C@H](O)C1)C(=O)c1c(O)ccc(O)c1C3=O 2356716499 NXMMIDHKNNDZHM-FUXBKTLASA-N 340.331 2.195 10 1 EECF CNCCCn1c2c(c3ccc(N)cc3c1=O)C(=O)c1ccccc1-2 95557237 OCXISFCAUYVRDO-UHFFFAOYSA-N 333.391 2.405 10 1 EECF COc1cc2c(cc1O)[C@H](O)[C@H](c1ccc(OC)c(O)c1O)CO2 2356576144 PHMRVGDCZZHAEV-BONVTDFDSA-N 334.324 2.030 10 1 EECF CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(N4CCCCC4)cc32)N=C1N 95602815 PBWVAQPISDVCQW-LJQANCHMSA-N 342.443 2.220 10 1 EECF CC(C)C=C1NC(=O)[C@H](C(C)C)n2c1nc1c(O)c(O)ccc1c2=O 2356792506 JUGVUTWBUXBOTO-AWEZNQCLSA-N 343.383 2.132 10 1 EECF C[C@]1(CO)C(=O)C(=O)C[C@]2(C)[C@@H]1CC[C@]1(CO)c3cocc3CC[C@H]21 2356631053 NUWJDIMLAKYDBS-MSJBJCGKSA-N 346.423 2.029 10 1 EECF O=C1c2cccc(NCCNCCO)c2C(=O)c2cccc(Cl)c21 5390508 FDBNINCOBPGWSI-UHFFFAOYSA-N 344.798 2.109 10 1 EECF O=C1c2cccc(O)c2C(=O)c2c(O)cc(C(=O)N3CCCC3)cc21 98082431 NKFCKMVOUNUFIP-UHFFFAOYSA-N 337.331 2.109 10 1 EECF COc1ccc(OC)c([C@]2(C)NCCc3nc4ccccn4c32)c1O 962983297 BMVJNHLOPXQOQD-IBGZPJMESA-N 339.395 2.466 10 1 EECF COc1ccc(OC)c([C@@]2(C)NCCc3nc4ccccn4c32)c1O 962983298 BMVJNHLOPXQOQD-LJQANCHMSA-N 339.395 2.466 10 1 EECF O=C(C=Cc1ccc(O)cc1)O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O 2356517445 KIMHJUCTTIEANQ-INIZCTEOSA-N 344.319 2.056 10 1 EECF COc1cc(/C=C/c2nc3cncc([N+](=O)[O-])c3[nH]2)cc(O)c1O 587786452 UEZXCBXGOIGSGI-NSCUHMNNSA-N 328.284 2.456 10 1 EECF O=S(=O)(Nc1ccc(O)cc1)c1ccc2c(c1)CN[C@@H](CF)C2 13581959 BQBUKBOZDURTIG-CQSZACIVSA-N 336.388 2.177 10 1 EECF Cc1ccc2c(c1)OC(N)=C1C(=O)N(Cc3ccc(N)cc3)C(=O)C[C@H]12 206391140 GBGXYQYTRUCSJF-HNNXBMFYSA-N 349.390 2.183 10 3 EECF C=Cc1c(OC=O)cc(O)c2c1O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2 87723244 MIIZBQRJZGDWTF-WBVHZDCISA-N 344.319 2.019 10 1 EECF O=C(O)/C=C/c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](CO)O2 238768812 RVKSBQRLCFURSH-QFNLJVBBSA-N 344.319 2.069 10 1 EECF CNC(=O)[C@H]1C[C@H]1c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587234211 CVRHVQUDTJLCOG-OLZOCXBDSA-N 345.358 2.188 10 1 EECF COc1cc(OC)c2c(c1)O[C@H](c1cc(O)c(O)c(OC)c1)[C@@H](O)C2 1857640594 GJHXDSIGZRHZFJ-SCLBCKFNSA-N 348.351 2.161 10 1 EECF O=C(O)/C=C/c1ccc2c(c1)O[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O2 103281673 FFMAMRFQOOHFDW-SOPWNFQTSA-N 344.319 2.069 10 1 EECF COC(=O)C(/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O)=C(/O)OC 101812467 DONWRONNQYLBQG-LLCCCFLLSA-N 346.343 2.115 10 1 EECF CC1=NN(c2nnn[nH]2)C(=O)/C1=C\c1cc(Cl)c(O)c(Cl)c1 101161710 KGZRLNLISWUXBJ-UQCOIBPSSA-N 339.142 2.018 10 1 EECF O=C(O)/C=C/c1ccc(O)c2c1[C@H]1C(=O)c3cc(O)c(O)cc3[C@H]1O2 40974389 GRDZSBOPNWRWJX-IWISQGBNSA-N 340.287 2.315 10 1 EECF CC(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1 38421536 CCTIBFOBERZTCX-SJORKVTESA-N 332.308 2.117 10 1 EECF biogenic Cn1cc2c3c1C(=O)c1[nH]cc(-c4ccc(O)cc4)c1C3=[N+]([O-])CC2 96941698 XWBZGMXEEBRBEB-UHFFFAOYSA-N 333.347 2.174 10 1 EECF O=C1c2cccc(Cl)c2C(=O)c2c(NCCNCCO)cccc21 29407243 NURAFFQJKUHJIY-UHFFFAOYSA-N 344.798 2.109 10 1 EECF Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(F)c12 28954962 ADIQIFNAYVHQDY-POHAHGRESA-N 341.371 2.395 10 1 EECF Cc1c(NC(=O)CCc2cc(O)c(O)c(O)c2)cccc1C(=O)O 35269405 ZJJCGXHVYXDZNP-UHFFFAOYSA-N 331.324 2.381 10 1 EECF O=C1c2ccccc2C(=O)c2c1ccc1nc(C[C@H]3COCCO3)[nH]c21 586909136 FHTKYEQRUDPFCP-NSHDSACASA-N 348.358 2.296 10 1 EECF COc1cc2c(c(O)c1OC)C(=O)C(=O)[C@H](c1ccc(O)cc1)O2 957811038 LHOSICICHYXZDW-INIZCTEOSA-N 330.292 2.001 10 1 EECF O=C1C[C@H](c2ccccc2Cl)N=C(NC(=O)c2cccnc2)N1 6869892 NESJNFAEXWVRPV-CYBMUJFWSA-N 328.759 2.082 10 1 EECF Cc1cc2c(cc1F)[C@]1(CC(=O)Oc3cc(O)cc(O)c31)NCC2 962145922 NDXSDSVJFIUWND-SFHVURJKSA-N 329.327 2.244 10 1 EECF CN(CCO)c1ccc(-c2nc3cc(S(C)(=O)=O)ccc3[nH]2)cc1 587192773 CGYYSZQHALNOCX-UHFFFAOYSA-N 345.424 2.062 10 1 EECF O=c1cc(CNCc2ccccc2[N+](=O)[O-])oc2ccc(O)c(O)c12 71333589 IHRIHVNVCDFXGL-UHFFFAOYSA-N 342.307 2.402 10 1 EECF COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)/C=C/c1ccccc1 98085454 BFLXCWMUTKHVJQ-HQPKTYMTSA-N 341.363 2.012 10 1 EECF Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2ccc(F)cc12 28954946 XFGZORPCJCTYDR-XGICHPGQSA-N 341.371 2.395 10 1 EECF O=C(O)C1=Cc2cc(O)c(O)cc2[C@@H](c2ccc(O)cc2)[C@@H]1C(=O)O 95596996 JEUCWMXNBAKCDN-HZPDHXFCSA-N 342.303 2.118 10 1 EECF CCn1cc2c3c(cccc31)[C@H]1C[C@@H](C(=O)OCCO)CN(C)[C@@H]1C2 29482976 LKSTYTVVPYKJOD-QGPMSJSTSA-N 342.439 2.157 10 1 EECF Cc1cccc2cc(/C=C3\SC(=S)NC3=O)c3nnnn3c12 653917158 DAPGIOWNJAIUIF-POHAHGRESA-N 327.394 2.075 10 1 EECF Cc1ccc2cc(/C=C3\SC(=S)NC3=O)c3nnnn3c2c1 653917184 OXEHXZWHLTYECR-WDZFZDKYSA-N 327.394 2.075 10 1 EECF NCCCn1c2c(c3ccc(C(=O)O)cc3c1=O)C(=O)c1ccccc1-2 95585854 LCXVMMOECQMSNQ-UHFFFAOYSA-N 348.358 2.260 10 1 EECF Cc1c(O)ccc2c1[C@H](c1cc([N+](=O)[O-])ccc1O)N[C@H](C(=O)O)C2 963487850 DYVOTCAZZBKULF-LRDDRELGSA-N 344.323 2.003 10 1 EECF