smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C1c2cc3c(c(O)c2C(=O)c2c(O)ccc(O)c21)[C@@H]1C=CO[C@@H]1O3 13377816 ZEPZMIOHDIWNQM-AHGSNSTDSA-N 338.271 1.925 10 1 EDCF biogenic CNC[C@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95664317 JZJOOCXSIIDRTR-GDZNZVCISA-N 335.448 1.192 10 1 EDCF CN(C)c1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)c(Cl)c1 27704333 ICDXFDXCPXRTDO-UHFFFAOYSA-N 335.843 1.429 10 1 EDCF CCO[C@H]1N([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)N=C(O)[C@]1(C)Cl 27425673 OINZMZHAOLGEAL-REKNECKOSA-N 347.759 1.525 10 1 EDCF COC(=O)c1c(O)cc2c(c1C)C(=O)c1c(O)ccc(O)c1C2=O 36433453 OGWJUPLGVRHQIO-UHFFFAOYSA-N 328.276 1.674 10 1 EDCF biogenic O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O 325126950 FARWZDJHCREHGU-KGXGESDWSA-N 327.336 1.923 10 1 EDCF O=C1c2c(O)cc(O)cc2O[C@@]12OCc1cc(O)c(O)cc1[C@H]2O 59775284 AZXDUXHNBXWISJ-GDBMZVCRSA-N 332.264 1.044 10 1 EDCF CN(C)Cc1c(O)ccc(-c2ccc3c(O)nc(O)nc3n2)c1O 587368854 ARCBXNZQRPZUMU-UHFFFAOYSA-N 328.328 1.576 10 1 EDCF COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccc(O)c(O)c1 73198039 LEZYTHDKEKAQAC-AWEZNQCLSA-N 345.351 1.246 10 1 EDCF COc1ccc(CNC(=S)SC[C@H](NC(C)=O)C(=O)O)cc1 653773169 GIMIJMZSLNBBLR-LBPRGKRZSA-N 342.442 1.392 10 1 EDCF COC(=O)c1cccc(/N=c2\c(O)c(O)\c2=N/c2ccccc2)c1O 36143773 QNTQTCHXEBCDES-AXPXABNXSA-N 338.319 1.930 10 1 EDCF CCOC(=O)c1c[nH]nc1N/C=C1\C(=O)NN=C1c1ccccc1 101743133 SFEGRJNDOBIWCG-FLIBITNWSA-N 325.328 1.416 10 1 EDCF COc1cc(O)c2c(c1)C(=O)c1cc(O)c(C(=O)O)c(C)c1C2=O 14814455 NXISGLZWGQEYED-UHFFFAOYSA-N 328.276 1.888 10 1 EDCF biogenic CO[C@@]1(c2ccc(O)c(O)c2)Oc2ccc(CCO)cc2O[C@@H]1O 299852549 UMXZRJQQECOGMK-IRXDYDNUSA-N 334.324 1.222 10 1 EDCF COc1c(O)cc2c(c1O)C(=O)[C@H](Cc1ccc(O)c(O)c1)CO2 13481954 WZVYGIVWEHBCFU-SECBINFHSA-N 332.308 1.952 10 1 EDCF biogenic O=C(NCCCNC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1 13763192 ORSDFVQUISPDOF-UHFFFAOYSA-N 346.339 1.059 10 1 EDCF C[C@@]1(O)CCc2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1 83924455 KCYFNFSVHOOYDM-LJQANCHMSA-N 340.331 1.819 10 1 EDCF in-vitro O=c1ccc2c(O)cc3c(c2o1)C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O3 210333224 WOGRJHPIMFUZMX-WMLDXEAASA-N 342.303 1.947 10 1 EDCF COc1ccc([C@@H]2Oc3c(O)c(O)cc(O)c3C(=O)[C@H]2OC)cc1O 2356499276 ZZSKSLQVGBEIMW-DOTOQJQBSA-N 348.307 1.849 10 1 EDCF CCCCNc1nc(N)nc2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c12 96933217 NZNLXECIBQPJDM-IVZWLZJFSA-N 347.383 1.579 10 1 EDCF COC(=O)CS[C@H]1CC(=O)C(=O)CCCCC[C@H](C)OC1=O 2356324253 IAINGATVBJNKPB-GWCFXTLKSA-N 330.402 1.685 10 1 EDCF C[N+]1(C)CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 43071834 XVPLIXKRBBGROX-LGMDPLHJSA-N 341.304 1.066 10 1 EDCF O=C(NC[C@@H]1OC[C@@H](NCc2ccccc2O)[C@@H]1O)c1ccccc1 2356311561 CHXPGTYUMAFSIP-NJAFHUGGSA-N 342.395 1.040 10 1 EDCF Cc1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCN(C)CC1)C(C)(C)C2 26165768 SCZIOCQBSKCFCW-IBGZPJMESA-N 345.487 1.996 10 1 EDCF NS(=O)(=O)c1ccc(N=Nc2nc3c(S)ncnc3[nH]2)cc1 263600571 KECAPWAPGSULDL-UHFFFAOYSA-N 335.374 1.704 10 1 EDCF CC(C)CO[C@H]1[C@@H](C)[C@H](n2ccc(N)nc2=O)O[C@@]1(CO)N=[N+]=[N-] 84604322 ZTTNYASCHVOEHV-RFVSLCSESA-N 338.368 1.031 10 1 EDCF O=C(NCCNC[C@@H](O)c1ccc(O)c(O)c1)Nc1ccccc1 26968588 CLQWFTQCZHJZFT-MRXNPFEDSA-N 331.372 1.543 10 1 EDCF COC(=O)c1c(OC)cc2c(c1C)C(=O)c1c(ccc(O)c1O)C2=O 14814467 DTAAUIOMWRBBKS-UHFFFAOYSA-N 342.303 1.977 10 1 EDCF biogenic C[C@]1(Cl)C(=O)N=C(O)N([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)[C@H]1N=[N+]=[N-] 5823889 WXLBTVDTGAHQTI-NWLJNKSNSA-N 344.719 1.163 10 1 EDCF O=C1c2cc3c(c(O)c2C(=O)c2c(O)ccc(O)c21)[C@H]1C=CO[C@H]1O3 13377819 ZEPZMIOHDIWNQM-DMWPKQFHSA-N 338.271 1.925 10 1 EDCF biogenic NC(=O)c1cc(=O)c(O)c2c(O)c(O)c(Br)cc2c1 1857608803 LHJCGFMUYIPOGG-UHFFFAOYSA-N 326.102 1.178 10 1 EDCF Cn1c(O)c(C2=NNC(=O)C2=Cc2ccccn2)c(=O)c2ccccc21 2356824884 GZOXKNKPBHTEPE-UHFFFAOYSA-N 346.346 1.557 10 1 EDCF CNC[C@]1(c2ccc(O)c(O)c2)N[C@H](C(=O)O)Cc2cccc(F)c21 962892966 FTNHUUNBTHZJNE-SCLBCKFNSA-N 346.358 1.299 10 1 EDCF O=C(O)Cn1c(=O)c(/C=C/c2ccc(O)c(O)c2)nc2cccnc21 1772643610 MJYVSROHHBWURT-HWKANZROSA-N 339.307 1.458 10 1 EDCF CO[C@@]1(c2ccc(O)c(O)c2)Oc2cc(CCO)ccc2O[C@@H]1O 299851995 LUUUIASZDUMJRX-IRXDYDNUSA-N 334.324 1.222 10 1 EDCF O=C1c2cc3c(c(O)c2C(=O)c2c(O)ccc(O)c21)[C@@H]1CCO[C@H]1O3 15147615 SPZHKAWKPSXJSF-QQOXFEPMSA-N 340.287 1.801 10 1 EDCF biogenic O=C1C[C@@H]2c3c(cc(O)cc3O[C@H](c3ccc(O)c(O)c3)[C@H]2O)O1 15148234 CWTCSQCPFXJPDL-XQYJLFIXSA-N 330.292 1.691 10 1 EDCF biogenic C[C@]1(O)CCc2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)C1 83924453 KCYFNFSVHOOYDM-IBGZPJMESA-N 340.331 1.819 10 1 EDCF in-vitro COc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@H]2O 238771793 JECBTYZCCLGSND-HRCADAONSA-N 336.296 1.046 10 1 EDCF CN1C[C@H](C(=O)OCCO)C[C@@H]2c3cccc4c3c(cn4C)C[C@@H]21 253700588 KZQKCTXYGGRARK-UNEWFSDZSA-N 328.412 1.674 10 1 EDCF OCCN(CCO)c1ccc([C@@H]2NCCc3ccc(O)cc32)cc1 963343808 WWHXBTPUDDHJJS-IBGZPJMESA-N 328.412 1.418 10 1 EDCF COc1c(O)c(C)c(O)c2c1C(=O)c1cc(O)c(O)c(O)c1C2=O 14437935 QEXABZVNKOEQRB-UHFFFAOYSA-N 332.264 1.307 10 1 EDCF biogenic CCCNC(=O)C[C@H]1C[C@H]2c3cc(N(C)C)ccc3O[C@H]2[C@@H](CO)O1 95871725 OCZIBHZIBGZVHV-ZSFPCNDZSA-N 348.443 1.663 10 1 EDCF COc1ccccc1OCCNC[C@H](O)Cc1ccc(O)c(O)c1 1857579265 RHQUUSAPEMUYFD-CQSZACIVSA-N 333.384 1.678 10 1 EDCF O=C(O)[C@@H]1CCCN1/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 29127490 YEFXZTLNPAKBFI-QELZAPDASA-N 341.236 1.223 10 1 EDCF COc1ccc2c(c1OC)=CN1CCc3cc(O)c(O)cc3[C@@H]1C=2 2356809606 ARNAPRDRGOKZFR-HNNXBMFYSA-N 325.364 1.247 10 1 EDCF CCCCCn1c(=O)c(C)cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c1=O 29340830 PIAXFOSTEMNWSU-JHJVBQTASA-N 337.380 1.467 10 1 EDCF O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)[C@H]2C=CO[C@H]2O1 5372229 SJNDYXPJRUTLNW-MDTSDYNXSA-N 338.271 1.925 10 1 EDCF biogenic O=c1ccoc2cc(O)c3c(c12)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C3 2356413679 IJPFBHRUVGIVFV-RHSMWYFYSA-N 342.303 1.947 10 1 EDCF CCOC(=O)c1c2c(n3cccc(N)c13)C(=O)c1cccnc1C2=O 40862297 GWMUTCBTVGYBOL-UHFFFAOYSA-N 335.319 1.869 10 1 EDCF OCC=Cc1ccc2c(c1)O[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O2 2356476990 NKYXNCKZTCGVJJ-QZTJIDSGSA-N 330.336 1.977 10 1 EDCF COC(=O)c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](CO)O2 59588432 KBTSBENUMJYPGS-HZPDHXFCSA-N 332.308 1.758 10 1 EDCF biogenic,in-vitro O=C(O)C1=N[C@H](C(=O)O)CC(C=CNCCc2ccc(O)c(O)c2)=C1 2356784323 OBOHVTYKFOAOLV-ZDUSSCGKSA-N 346.339 1.053 10 1 EDCF O=C(O)c1ccc(Br)c([C@H]2N[C@H](C(=O)O)CS2)c1O 169699723 GTYPLLUJKXJPPT-RCOVLWMOSA-N 348.174 1.641 10 1 EDCF C/C=C/c1c(O)c(O)cc2c1[C@](C)(NC(=O)/C=C/C(=O)O)C(=O)O2 15219724 QWMZGLCXYLPQAZ-GGXDDXSJSA-N 333.296 1.022 10 1 EDCF COc1ccc(N2CCN(C(=O)[C@H]3[C@H]4CNC[C@H]43)CC2(C)C)cc1 1857621026 TVWSFUORIYHSOV-BJWYYQGGSA-N 329.444 1.588 10 1 EDCF CNC[C@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95662892 JZJOOCXSIIDRTR-PBFPGSCMSA-N 335.448 1.192 10 1 EDCF COc1cc2c(c(C)c1C(=O)O)C(=O)c1c(O)cc(O)cc1C2=O 14814445 QEHCRDXGPIFLOF-UHFFFAOYSA-N 328.276 1.888 10 1 EDCF endogenous,in-man Cc1nonc1C(=O)N[C@H]1CCCc2c1cnn2-c1ccc(N)cc1 45289589 IMEVNTFQVFKCSI-AWEZNQCLSA-N 338.371 1.953 10 1 EDCF COc1cc2c(c(O)c1OC)C(=O)c1c(cc(C)c(O)c1O)C2=O 14647423 DQLZLEGJAFDFLO-UHFFFAOYSA-N 330.292 1.904 10 1 EDCF biogenic,in-vitro OCCCc1cc(O)c2c(c1)[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O2 1645380 MMWDINBTQPXVFL-SUMWQHHRSA-N 332.352 1.938 10 1 EDCF O=c1ccc2c3c(c(O)cc2o1)C[C@@H](O)[C@H](c1ccc(O)c(O)c1)O3 14654182 JXVQELAURPRTFD-PBHICJAKSA-N 342.303 1.947 10 1 EDCF biogenic CC=Cc1cc2c(c(=O)o1)-c1c(O)c(O)c(OC)c(C=O)c1[C@H](O)O2 2356441608 YLBKRHCXWXNKBF-MRXNPFEDSA-N 346.291 1.956 10 1 EDCF Cc1cc2c(cc1O)[C@](C)(c1ccc(O)cc1O)N[C@H](C(=O)O)C2 963508681 LBOMJNPYSQURHQ-KSSFIOAISA-N 329.352 1.974 10 1 EDCF CCCCCn1c(=O)c(C)cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c1=O 38155801 PIAXFOSTEMNWSU-AGIUHOORSA-N 337.380 1.467 10 1 EDCF COC(=O)CC/C(C)=C/Cc1c(O)cc2c(c1O)CN(CCO)C2=O 299858547 DSGSGFVHXMECPA-QDEBKDIKSA-N 349.383 1.488 10 1 EDCF O=C(O)CN1C(=O)/C(=C/c2cc3nccnc3s2)SC1=S 62233419 RCNQALRGCKVWES-YWEYNIOJSA-N 337.407 1.977 10 1 EDCF COc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@@H]2O 2356660613 JECBTYZCCLGSND-OWCLPIDISA-N 336.296 1.046 10 1 EDCF CNC[C@H]1Oc2ccc(N(C)C)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95850393 WYKJOBISBUCKND-SUNYJGFJSA-N 349.475 1.121 10 1 EDCF Cc1cc2c(cc1O)[C@@](C)(c1cc(O)ccc1O)N[C@H](C(=O)O)C2 963492935 UJVBVQYJKACFML-KSSFIOAISA-N 329.352 1.974 10 1 EDCF O=C(O)C[C@@H]1C(=O)[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 2356837398 LJWMNTOBSFPHMN-HUTHGQBESA-N 346.291 1.770 10 1 EDCF CCCOc1ccc(N(C)C)cc1-c1ncc(-c2nnn[nH]2)c(=O)[nH]1 39291405 KSTNTJJWMVBVBR-UHFFFAOYSA-N 341.375 1.472 10 1 EDCF CCC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2[C@@H]2C(=O)c3cccc(O)c3C(=O)[C@H]12 2356596058 DFLGVVQWXYTGFU-BDJNSURESA-N 330.336 1.887 10 1 EDCF CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccnc(Cl)n2)CC1 39049438 XSAWLDFQETVREH-SDXDJHTJSA-N 330.732 1.075 10 1 EDCF CNC[C@]1(c2ccc(O)c(O)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587430513 UZUYBIWNSSIGPW-BFUOFWGJSA-N 341.363 1.969 10 1 EDCF CCO[C@@H]1C(=O)C(=O)[C@@H]1Nc1ccc(NC(=O)CCCC(=O)O)cc1 28523353 CROPCINPLOBEJH-YOEHRIQHSA-N 348.355 1.217 10 1 EDCF CC1=NN(C(=O)CN2CCCC[C@H]2C(N)=O)[C@H](c2ccccc2O)C1 299815813 HRGUUQQAMDZERA-GJZGRUSLSA-N 344.415 1.381 10 1 EDCF COc1ccc2c(c1)CN(C)C(=O)CCN2C[C@H](O)C(F)(F)F 299852386 RAXNOANMZUIFDA-ZDUSSCGKSA-N 332.322 1.787 10 1 EDCF Nc1ccc(N2CCN(c3ccc(NC4=NCCN4)cc3)CC2)cc1 53244122 SXMWERFDCMZSGH-UHFFFAOYSA-N 336.443 1.967 10 1 EDCF Cn1c2c(c3ccc(NC(=O)C(=O)O)cc3c1=O)C(=O)c1ccccc1-2 95593918 SGJPENVWCVSRKV-UHFFFAOYSA-N 348.314 1.773 10 1 EDCF O=[N+]([O-])c1ccc2[nH]c(O)c(/N=N/[C@@H]3CS(=O)(=O)C[C@@H]3O)c2c1 101650092 SQJIPBQHZMBRRY-JGSCYUCNSA-N 340.317 1.023 10 1 EDCF C=c1cc2[nH]c(=O)/c(=C/c3cc(C)n(-c4ccccc4)c3C)c(=N)n2o1 169688374 CUOBZPVRQUZQHQ-XADZQOGUSA-N 346.390 1.347 10 1 EDCF O=c1[nH]c(=S)[nH]c(=O)[c-]1/N=N/c1cc2c(cc1[N+](=O)[O-])OCO2 169689147 QFEVXUCHBRFHIB-CCEZHUSRSA-N 336.265 1.564 10 1 EDCF CNC[C@@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95667586 JZJOOCXSIIDRTR-IGCXYCKISA-N 335.448 1.192 10 1 EDCF CC(=O)[C@H](O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O 169351072 MOMXJBBUVWRYDS-HNNXBMFYSA-N 328.276 1.201 10 1 EDCF CN(C(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(S(N)(=O)=O)cc1 13649996 JERZAPALQAPQCM-YCRREMRBSA-N 348.380 1.421 10 1 EDCF CC(=O)O[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 14643574 NPWRSXJQDKRXOR-IAGOWNOFSA-N 346.291 1.757 10 1 EDCF biogenic,in-vitro COc1c(O)cc2occ(-c3ccc(O)c(O)c3O)c(=O)c2c1O 2356442012 LEQCFKCZLDLWRY-UHFFFAOYSA-N 332.264 1.997 10 1 EDCF CC(=O)[C@H]1OC(=O)c2cc(O)cc(O)c2[C@@H]1c1ccc(O)c(O)c1 73222266 GQZNTVVDWGNHRK-GOEBONIOSA-N 330.292 1.769 10 1 EDCF [N-]=[N+]=C[C@]1(CC[C@H](N)C(=O)O)NCCc2c(Cl)cc(Cl)cc21 963119818 ILVONXHITUINKP-JSGCOSHPSA-N 343.214 1.827 10 1 EDCF COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1O 14647139 UMZXFBIHFDLFCP-UHFFFAOYSA-N 332.264 1.997 10 1 EDCF biogenic,in-vitro COc1cc(O)cc2c1C(=O)[C@H](O)[C@@H](c1cc(O)c(O)c(O)c1)O2 238762172 OAVCGVSJTQIJAZ-JKSUJKDBSA-N 334.280 1.195 10 1 EDCF COc1ccc2c(c1OC)[C@]13CCC(=O)C(=O)[C@@]1(C[C@@H]2O)N(C)CC3 238780354 VAARHLNSYYGKHW-MJXNMMHHSA-N 345.395 1.385 10 1 EDCF CN(C)c1ccc(/C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 13826959 WYEVOOPQQCWRNY-DHZHZOJOSA-N 339.399 1.207 10 1 EDCF COc1cc(-c2cc(=O)c3c(O)c(O)c(O)c(O)c3o2)ccc1O 14437249 AHVKPVAYXFJAFV-UHFFFAOYSA-N 332.264 1.997 10 1 EDCF endogenous,in-man OC/C=C\c1ccc2c(c1)O[C@@H](CO)[C@@H](c1ccc(O)c(O)c1)O2 13312779 NKYXNCKZTCGVJJ-MCXKQELZSA-N 330.336 1.977 10 1 EDCF endogenous,in-man [N-]=[N+]=NC[C@@H]1O[C@@H](SC/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O 27845964 BMYJMESNIZUJBU-HRJDRNENSA-N 337.401 1.551 10 1 EDCF CCCCOC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 45257103 VXJWXXXNAGXANY-MRVPVSSYSA-N 348.307 1.923 10 1 EDCF COC(=O)c1ccc2[nH]c(-c3ccc(N(C)CCO)cc3)nc2n1 587193015 PGQFJYHVCVFPDQ-UHFFFAOYSA-N 326.356 1.840 10 1 EDCF C[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccc(O)c([C@@H](C)NCC(=O)O)c21 205839306 IIUWIOFAHFMFDU-FYBVGQRMSA-N 347.371 1.269 10 1 EDCF O=C1C[C@H](c2c(O)cc(C=Cc3ccc(O)c(O)c3)oc2=O)CN1 2356680738 SGUHXUXBJFGRPH-JTQLQIEISA-N 329.308 1.531 10 1 EDCF COc1ccc2c(c1OC)[C@]13CCC(=O)C(=O)[C@]1(C[C@@H]2O)N(C)CC3 2356512469 VAARHLNSYYGKHW-BKTGTZMESA-N 345.395 1.385 10 1 EDCF COc1cc(-c2oc3c(O)c(O)cc(O)c3c(=O)c2O)ccc1O 14647307 QBFAWRDCFGNKSP-UHFFFAOYSA-N 332.264 1.997 10 1 EDCF biogenic O=C(O)Cc1c(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc(O)c1O 198751600 XTGPYGJMGUIRNN-UHFFFAOYSA-N 344.275 1.910 10 1 EDCF O=C(O)c1ccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)cc1 473152839 VWKCPVFHVAKFAB-UHFFFAOYSA-N 333.303 1.800 10 1 EDCF [N-]=[N+]=NC[C@@H]1O[C@H](SC/C=C/c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 169337183 BMYJMESNIZUJBU-FFKRWMOOSA-N 337.401 1.551 10 1 EDCF Cc1ccc(S(=O)(=O)N[C@H](C(=O)NCCN=[N+]=[N-])C(C)C)cc1 95798317 KVOMFRSFQHNGPM-ZDUSSCGKSA-N 339.421 1.724 10 1 EDCF COC(=O)c1cc(O)c(O)c2oc3c(c(=O)c12)[C@@H](OC)O[C@@H](C)C3 2356789684 DPBBEUPRGHXBOR-MUCOVADDSA-N 336.296 1.597 10 1 EDCF COc1ccccc1OCCNC[C@@H](O)COc1ccc(O)c(O)c1 1857577301 IZWFJOLNDDLZBU-CYBMUJFWSA-N 349.383 1.515 10 1 EDCF CCOC(=O)CN1C=C(CO)/C(=C/N=Nc2ncccn2)C(O)=C1C 377449372 VGZXMBZPQAPHIL-JIPOXDPESA-N 345.359 1.989 10 1 EDCF CS(=O)(=O)Nc1ccc(O)c(-c2nc3cc([N+](=O)[O-])cnc3[nH]2)c1 586948068 KKNXGSMSOANBLP-UHFFFAOYSA-N 349.328 1.610 10 1 EDCF COc1cc2c(c(O)c1OC)C(=O)c1cc(O)c(C)c(O)c1C2=O 14647381 RMPPFTPDOBBBQE-UHFFFAOYSA-N 330.292 1.904 10 1 EDCF endogenous,in-man O=[N+]([O-])C1=CN=C2N=C(C(F)(F)F)NN2[C@H]1c1ccc(O)cc1O 1911571986 HRLRBCXRNDRVJF-VIFPVBQESA-N 343.221 1.408 10 1 EDCF OC/C=C\c1ccc2c(c1)O[C@H](CO)[C@H](c1ccc(O)c(O)c1)O2 13312774 NKYXNCKZTCGVJJ-ZSCXUVNLSA-N 330.336 1.977 10 1 EDCF endogenous,in-man CO[C@]1(c2ccc(O)c(O)c2)Oc2cc(CCO)ccc2O[C@H]1O 299851994 LUUUIASZDUMJRX-IAGOWNOFSA-N 334.324 1.222 10 1 EDCF O=C(O)COc1cc(O)c(C(=O)CCc2ccc(O)c(O)c2)c(O)c1 6091856 CZUSMPAYOKTVFW-UHFFFAOYSA-N 348.307 1.788 10 1 EDCF O=C(O)c1cc(O)c(O)cc1-c1cc2ccc(O)c(O)c2oc1=O 169309748 YBXYOZNWSFRCDQ-UHFFFAOYSA-N 330.248 1.981 10 1 EDCF C[C@H]1CCCC(=O)C(=O)C(=O)CCCc2cc(O)cc(O)c2C(=O)O1 169724880 UALUYEZXHRSNQH-JTQLQIEISA-N 348.351 1.857 10 1 EDCF OCC=Cc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](CO)O2 2356380754 PPZYUSOIUGJLFB-ZWKOTPCHSA-N 330.336 1.977 10 1 EDCF O=C(/C=C/c1ccc(O)cc1)N[C@H](Cc1ccc(O)c(O)c1)C(=O)O 13351449 UUXSHXGLOWJTDV-YOIVXCQUSA-N 343.335 1.629 10 1 EDCF endogenous,in-man COc1c(O)c(O)c(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12 14437260 XNXWWNNKDCMQFM-UHFFFAOYSA-N 332.264 1.997 10 1 EDCF Nc1ccc(Oc2ccc3nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c3c2)cc1 586888928 KQNPOPHUFXLXDJ-UONOGXRCSA-N 329.312 1.416 10 1 EDCF CCOc1cc(OC)c(O)c2c1C(=O)[C@@H]1CO[C@@](C)(O)C[C@@H]1C2=O 2356564286 XYWYVKHIJPSCOR-MRAOVIAESA-N 336.340 1.540 10 1 EDCF O=C(O)C[C@@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O 14643210 SBSHGFDVQPIUCS-XQYJLFIXSA-N 348.307 1.562 10 1 EDCF biogenic CS(=O)(=O)Nc1ccc(O)c(-c2nc3cccc(C(N)=O)c3[nH]2)c1 586949063 YLGKHKQGRZCEKW-UHFFFAOYSA-N 346.368 1.406 10 1 EDCF O=C1C[C@H]2c3c(cc(O)cc3O[C@H](c3ccc(O)c(O)c3)[C@@H]2O)O1 15148236 CWTCSQCPFXJPDL-SZQIBGDISA-N 330.292 1.691 10 1 EDCF CC[C@H](O)c1cc(O)c2c(c1O)C(=O)c1cc(O)cc(O)c1C2=O 14758651 KNXPRTSTCMKAHJ-VIFPVBQESA-N 330.292 1.728 10 1 EDCF biogenic O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c(O)c4[C@@]2(CCN3CC2CC2)C1 28521047 JPQCJRFXGOOSTK-NSISKUIASA-N 343.423 1.860 10 1 EDCF CS(=O)(=O)Nc1ccc(O)c(-c2nc3c(Cl)ncnc3[nH]2)c1 586949323 TVGITTOIOKUUPM-UHFFFAOYSA-N 339.764 1.750 10 1 EDCF CCCCOc1nc(N)nc2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c12 96933208 ONRATQUOQGSZPD-IVZWLZJFSA-N 348.367 1.546 10 1 EDCF CCCNC(=O)C[C@@H]1C[C@H]2c3cc(N(C)C)ccc3O[C@H]2[C@@H](CO)O1 95900369 OCZIBHZIBGZVHV-VGDUNAEUSA-N 348.443 1.663 10 1 EDCF CCO[C@@]1(c2ccc(O)c(O)c2)Oc2cc(CCO)ccc2O[C@@H]1O 299851831 KJJDMIXQIXNCSA-ROUUACIJSA-N 348.351 1.612 10 1 EDCF N[C@@H](Cc1cccc(C(=O)NCCc2ccc(O)c(O)c2)c1)C(=O)O 1857537532 SBINIUGKIMWCGA-AWEZNQCLSA-N 344.367 1.025 10 1 EDCF CN(C)CCc1cn(CCN(C)C)c2c1C(=O)c1ccncc1C2=O 71341755 SKULIXKKRSPGIL-UHFFFAOYSA-N 340.427 1.324 10 1 EDCF CN(CCO)c1ccc(-c2nc3c(S(N)(=O)=O)cccc3[nH]2)cc1 587192945 LYPFSBAXZAUZGV-UHFFFAOYSA-N 346.412 1.306 10 1 EDCF COc1cc2c(c(OC)c1O)C(=O)c1c(O)c(C)cc(O)c1C2=O 14647399 BHXGNEJDWATDFR-UHFFFAOYSA-N 330.292 1.904 10 1 EDCF biogenic,in-vitro COC(=O)c1c(O)cc2c(c1C)C(=O)c1c(O)cc(O)cc1C2=O 4716485 NBIBEHMMFJQZQW-UHFFFAOYSA-N 328.276 1.674 10 1 EDCF biogenic NC(=O)CC[C@@H](Nc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O 5884179 YJVGFNNFFYZIEE-CYBMUJFWSA-N 339.351 1.757 10 1 EDCF CC(=O)N(C)C[C@H]1Oc2ccc(N(C)C)cc2CC(=O)N(C)C[C@H]1C 95663224 YANKFWHGSSKFMH-FZKQIMNGSA-N 347.459 1.629 10 1 EDCF O=C(C=Cc1ccc(O)c(O)c1)Nc1c(O)cc(O)cc1C(=O)O 2356689527 MCISILZJOPUTBR-UHFFFAOYSA-N 331.280 1.859 10 1 EDCF C[C@@]1(Cl)C(=O)N=C(O)N([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)[C@H]1N=[N+]=[N-] 17214533 WXLBTVDTGAHQTI-UTAYWCBXSA-N 344.719 1.163 10 1 EDCF COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc(O)c(O)c2)ccc1O 14694405 GCAVYPNOOWBODM-HUUCEWRRSA-N 348.395 1.814 10 1 EDCF biogenic,in-vitro CCc1nc2c(n1CCN1CCOCC1)C(=O)c1ccccc1C2=O 1857638381 GVYYXZBRVIUCRF-UHFFFAOYSA-N 339.395 1.553 10 1 EDCF CN(C)CCNS(=O)(=O)c1cccc2c(N)c3ccccc3nc12 5957887 FGUFMYOUYLDFCN-UHFFFAOYSA-N 344.440 1.810 10 1 EDCF CN1CCc2cc(CNC(=O)[C@@H]3CCC(=O)N(C4CC4)C3)ccc21 23478689 FWBJVRFRCUORDR-OAHLLOKOSA-N 327.428 1.696 10 1 EDCF CC(=O)N(C)C[C@@H]1Oc2ccc(N(C)C)cc2CC(=O)N(C)C[C@@H]1C 95660994 YANKFWHGSSKFMH-UGSOOPFHSA-N 347.459 1.629 10 1 EDCF [N-]=[N+]=NCCC[C@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963223388 QDDOUUYXWVEBHB-SRVKXCTJSA-N 329.364 1.299 10 1 EDCF O=[N+]([O-])c1ccc(O/N=[N+](/[O-])N2CCN(c3ccccc3)CC2)nc1 40567392 ROOIQDJGLPUKBS-HEHNFIMWSA-N 344.331 1.983 10 1 EDCF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2C(=O)C(=O)[C@@H]1O 587402998 DDHXFOKWMYLZSW-OALUTQOASA-N 337.331 1.564 10 1 EDCF CC(C)N1C[C@H]2COCCN2C2(CN(Cc3ccccc3O)C2)C1 2356288759 KFCNGIXLSUYCRB-KRWDZBQOSA-N 331.460 1.371 10 1 EDCF CCO[C@@]1(c2ccc(O)c(O)c2)Oc2ccc(CCO)cc2O[C@@H]1O 299852665 VXWXVVWPSQAFLR-ROUUACIJSA-N 348.351 1.612 10 1 EDCF COc1cc(/C=C\c2nc3c(O)nc(S)nc3[nH]2)cc(O)c1O 587786011 RDBKCSYYYNYFKR-IHWYPQMZSA-N 332.341 1.937 10 1 EDCF COc1c(O)ccc2c1C(=O)c1c(OC)c(O)c(C)c(O)c1C2=O 14647471 UKLWSIGRPNPAPL-UHFFFAOYSA-N 330.292 1.904 10 1 EDCF biogenic O=c1ccc2c(O)cc3c(c2o1)C[C@@H](O)[C@H](c1ccc(O)c(O)c1)O3 2356562409 WOGRJHPIMFUZMX-PBHICJAKSA-N 342.303 1.947 10 1 EDCF NC(=O)CC[C@H](Nc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O 17193672 YJVGFNNFFYZIEE-ZDUSSCGKSA-N 339.351 1.757 10 1 EDCF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](OCCN=[N+]=[N-])CCC[C@@H]3[C@H]12 3782857 WTTGYVIQEVMHFK-KZFLBEFCSA-N 336.348 1.042 10 1 EDCF O=C1c2cccc(O)c2C(=O)c2c1cc1c(c2O)[C@@]2(O)CCO[C@H]2O1 15147621 MFMARNFPIVNIHS-ROUUACIJSA-N 340.287 1.200 10 1 EDCF biogenic O=C(O)c1ccc(Br)c([C@H]2N[C@@H](C(=O)O)CS2)c1O 169699721 GTYPLLUJKXJPPT-MUWHJKNJSA-N 348.174 1.641 10 1 EDCF COc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)C2=O)cc(OC)c1O 957811093 RUAPGYFCZHDQBC-QGZVFWFLSA-N 346.291 1.706 10 1 EDCF O=c1ccc2c(O)cc3c(c2o1)C[C@H](O)[C@H](c1ccc(O)c(O)c1)O3 2356562412 WOGRJHPIMFUZMX-YOEHRIQHSA-N 342.303 1.947 10 1 EDCF COc1c(-c2ccc(O)cc2)oc2c(O)c(O)c(O)c(O)c2c1=O 14437210 JUGBAJMHADCTKI-UHFFFAOYSA-N 332.264 1.997 10 1 EDCF biogenic O=C(NCCc1ccc(O)c(O)c1)c1cc2cc(O)c(O)cc2[nH]1 35001338 TUBOBKVJOSIWIU-UHFFFAOYSA-N 328.324 1.963 10 1 EDCF O=C(O)c1cc(O)c2c(C(=O)c3ccc(O)c(O)c3)ccc(O)c2n1 14772663 RYUURSZNUYYUNR-UHFFFAOYSA-N 341.275 1.986 10 1 EDCF biogenic O=C1O[C@@H](C(=O)O)[C@H](c2ccc(O)c(O)c2)/C1=C\c1ccc(O)cc1 38287629 ARPWMKRUUOTSGU-PWEFJHHISA-N 342.303 1.981 10 1 EDCF COc1cc(C=O)ccc1OC(=O)COC(=O)c1ccc(O)c(O)c1 473087991 HDADIFOYGZLSJW-UHFFFAOYSA-N 346.291 1.681 10 1 EDCF O=C(O)[C@@]1(Cc2ccc(O)c(O)c2)NCCc2cc(O)c(O)cc21 27722899 WFSIJSYETMGYCQ-KRWDZBQOSA-N 331.324 1.177 10 1 EDCF CCCc1c(O)ccc2c1O[C@](C=[N+]=[N-])(CC[C@H](N)C(=O)O)CC2=O 587473404 UBHDZXJVMYZRPR-YVEFUNNKSA-N 347.371 1.541 10 1 EDCF NCC(=O)Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2=O 69482313 KUJPZLXEPPAGJG-AWEZNQCLSA-N 345.307 1.374 10 1 EDCF biogenic,in-vitro C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(N(C)C)cc2C1=O 95661092 WTLSFXRNHZPOMH-GLJUWKHASA-N 349.475 1.534 10 1 EDCF Cc1cc(=O)c2c(O)cc3c(c2o1)C(=O)c1c(O)cc(O)cc1C3=O 14768194 AWDAPFGGFWZKGB-UHFFFAOYSA-N 338.271 1.994 10 1 EDCF biogenic,in-vitro O=C(/C=C/c1ccc(O)c(O)c1)Oc1c(O)c(O)cc(C(=O)O)c1O 238760286 LOTJWUMTYBPMCB-DUXPYHPUSA-N 348.263 1.532 10 1 EDCF CNC[C@@H]1Oc2ccc(N(C)C)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95838426 WYKJOBISBUCKND-DEYYWGMASA-N 349.475 1.121 10 1 EDCF Cc1cc2c(cc1O)[C@@](C)(c1ccc(O)cc1O)N[C@H](C(=O)O)C2 963508680 LBOMJNPYSQURHQ-KBXCAEBGSA-N 329.352 1.974 10 1 EDCF O=C(C=Cc1ccc(O)c(O)c1)Oc1c(O)c(O)cc(C(=O)O)c1O 2356495935 LOTJWUMTYBPMCB-UHFFFAOYSA-N 348.263 1.532 10 1 EDCF CCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2NCc1ccc(N(C)C)cc1 2356848507 PFRKDGOAMGZRIS-QBPKDAKJSA-N 349.431 1.123 10 1 EDCF CNC(=O)OCc1c2c(n(C)c1COC(C)=O)C(O)=C(C)C(=N)C2=O 29544385 FEVCMZVQBKHFQL-UHFFFAOYSA-N 349.343 1.449 10 1 EDCF CN(C)CCc1cn(CCN2CC2)c2c1C(=O)c1ccncc1C2=O 71341448 FTWICAVNXLPNGW-UHFFFAOYSA-N 338.411 1.078 10 1 EDCF CO[C@@H]1c2ccc(O)c(O)c2OC[C@@]1(O)Cc1ccc(O)c(O)c1 209993712 ZWLRTODWEJCVRS-SJORKVTESA-N 334.324 1.563 10 1 EDCF COc1ccccc1OCCNC[C@@H](O)Cc1ccc(O)c(O)c1 1857558712 RHQUUSAPEMUYFD-AWEZNQCLSA-N 333.384 1.678 10 1 EDCF C[C@]1(Cl)C(O)=NC(=O)N([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)[C@H]1N=[N+]=[N-] 17214531 WXLBTVDTGAHQTI-WIWHXQPGSA-N 344.719 1.799 10 1 EDCF O=C(O)C1=N[C@@H](C(=O)O)CC(C=CNCCc2ccc(O)c(O)c2)=C1 2356784322 OBOHVTYKFOAOLV-CYBMUJFWSA-N 346.339 1.053 10 1 EDCF CCOc1cc(OC)c(O)c2c1C(=O)[C@@H]1CO[C@@](C)(O)C[C@H]1C2=O 2356564285 XYWYVKHIJPSCOR-CGMALJKESA-N 336.340 1.540 10 1 EDCF O=[N+]([O-])c1ccc2[nH]c(O)c(N=N[C@H]3CS(=O)(=O)C[C@H]3O)c2c1 254035997 SQJIPBQHZMBRRY-VHSXEESVSA-N 340.317 1.023 10 1 EDCF NS(=O)(=O)c1ccc(NC(=O)C/N=N/Cc2ccccc2)cc1 169702830 BVLMTOLUWQLBMM-ISLYRVAYSA-N 332.385 1.925 10 1 EDCF COc1c(O)c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12 14436842 AFVIGTXOPSJUAS-UHFFFAOYSA-N 332.264 1.997 10 1 EDCF biogenic O=C1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@@H]1O 587358028 VJRAGZJVGSCJNP-MZMPZRCHSA-N 342.278 1.142 10 1 EDCF Cc1cc(C)n2[nH]c(=O)c(/N=N\c3ccc(S(N)(=O)=O)cc3)c2n1 13116641 FQGUUMSLFAGITH-ZCXUNETKSA-N 346.372 1.702 10 1 EDCF COC(=O)c1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](CO)O2 211828271 KBTSBENUMJYPGS-HOTGVXAUSA-N 332.308 1.758 10 1 EDCF CCN1C(=O)NC2(CCN(Cc3cc(Cl)ccc3O)CC2)C1=O 473090896 BAQJUYXPOOBKTA-UHFFFAOYSA-N 337.807 1.952 10 1 EDCF O=C(O)C1=Cc2cc(O)c(O)cc2[C@H](c2ccc(C(=O)O)oc2=O)C1 14692218 SVMOVSBWONXIKW-NSHDSACASA-N 344.275 1.753 10 1 EDCF biogenic O=[N+]([O-])c1ccc2[nH]c(O)c(/N=N/[C@H]3CS(=O)(=O)C[C@@H]3O)c2c1 101650096 SQJIPBQHZMBRRY-UTVQAZFJSA-N 340.317 1.023 10 1 EDCF CC(=O)O[C@@H]1[C@@H](CN=[N+]=[N-])OCO[C@H](CN=[N+]=[N-])[C@H]1OC(C)=O 6005983 RZYLMGQKXGXGJZ-GWOFURMSSA-N 328.285 1.212 10 1 EDCF COC(=O)c1cc(O)c(O)c2oc3c(c(=O)c12)[C@H](OC)O[C@H](C)C3 2356789682 DPBBEUPRGHXBOR-ADNUTGFCSA-N 336.296 1.597 10 1 EDCF OC[C@@H]1[C@@H](c2ccc(O)c(O)c2)OC[C@@H]1[C@H](O)c1ccc(O)c(O)c1 138093311 XRDXBFUYROIFCX-YDOWWZDFSA-N 348.351 1.539 10 1 EDCF COc1cccc2c1C(=O)c1c(OC)cc(-c3nnn[nH]3)cc1C2=O 27897933 FPTYCJFYRIDJKD-UHFFFAOYSA-N 336.307 1.659 10 1 EDCF COc1c(O)c2c(c(O)c1OC)C(=O)c1c(cc(O)c(C)c1O)C2=O 14437919 UCTYBMJWRPSFCJ-UHFFFAOYSA-N 346.291 1.610 10 1 EDCF biogenic C/C=C/c1c(O)c(O)cc2c1[C@@](C)(NC(=O)/C=C/C(=O)O)C(=O)O2 15219725 QWMZGLCXYLPQAZ-CJWQODIFSA-N 333.296 1.022 10 1 EDCF in-vitro O=C1c2c(ccc(O)c2O)CN1NS(=O)(=O)c1ccc(F)cc1 28966957 PEDYTAQBRXWEQR-UHFFFAOYSA-N 338.316 1.086 10 1 EDCF O=C(O)COCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587563509 RVNYIJRRALLMSM-UHFFFAOYSA-N 336.303 1.940 10 1 EDCF CCO[C@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)N=C(O)[C@@]1(C)Cl 27426986 OINZMZHAOLGEAL-CJBOUFDBSA-N 347.759 1.525 10 1 EDCF COC(=O)c1c(C)c2c(c(OC)c1O)C(=O)c1cccc(O)c1C2=O 14814431 JLOINGOXTJOIBQ-UHFFFAOYSA-N 342.303 1.977 10 1 EDCF biogenic C[C@@]1(CO)COc2c(NCCO)ccc(C(=O)c3ccccc3)c2N1 27554759 DCKRSQGNDGZWSU-LJQANCHMSA-N 342.395 1.877 10 1 EDCF CCO[C@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)N=C(O)[C@]1(C)Cl 5839722 OINZMZHAOLGEAL-LNIGCWLISA-N 347.759 1.525 10 1 EDCF CCNC(=O)O[C@@H]1CO[C@@H]2[C@H](NCc3ccc(N(C)C)cc3)CO[C@@H]12 2356848508 PFRKDGOAMGZRIS-VQHPVUNQSA-N 349.431 1.123 10 1 EDCF COc1ccc(C=CC(=O)NC[C@H](O)c2ccc(O)c(O)c2)cc1 2356381674 VJDCYHYOAFQLID-KRWDZBQOSA-N 329.352 1.969 10 1 EDCF COC(=O)c1c(O)cc2c(c1C)C(=O)c1c(ccc(O)c1O)C2=O 14814465 VJSGXWQLKIMTAI-UHFFFAOYSA-N 328.276 1.674 10 1 EDCF biogenic OC[C@H](Cc1ccc(O)c(O)c1)[C@H](CO)Cc1ccc(O)c(O)c1 14437637 GGQYZNMUKWBANT-KBPBESRZSA-N 334.368 1.511 10 1 EDCF biogenic,in-vitro N[C@]1(c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)CCOC1 587248862 YDKSTDNVUZARFA-LJQANCHMSA-N 333.347 1.913 10 1 EDCF CNC[C@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95665279 JZJOOCXSIIDRTR-IIYDPXPESA-N 335.448 1.192 10 1 EDCF COC(=O)c1c(O)cc2c(c1C)C(=O)c1c(O)cc(OC)cc1C2=O 224656557 GLWMDXJWCJQBQX-UHFFFAOYSA-N 342.303 1.977 10 1 EDCF COc1c(O)c(O)c2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O 14437258 BCQKWILTFJFWRE-UHFFFAOYSA-N 332.264 1.997 10 1 EDCF biogenic COc1ccc([C@@H]2Oc3c(O)c(O)cc(O)c3C(=O)[C@@H]2OC)cc1O 238750631 ZZSKSLQVGBEIMW-RDJZCZTQSA-N 348.307 1.849 10 1 EDCF CCN1C(=O)/C(=C/c2ccc(O)c(S(=O)(=O)O)c2)SC1=S 1601102 JPGNCOOUZPNCSP-UITAMQMPSA-N 345.423 1.860 10 1 EDCF CC(=O)N1CCc2cc(NC(=O)c3cc(O)c(O)c(O)c3)ccc21 1857581754 NCQFSCNVHLLRFX-UHFFFAOYSA-N 328.324 1.965 10 1 EDCF COC(=O)[C@]12O[C@@]1(CC(CO)=C(C)C)C(=O)c1ccccc1C2=O 85592752 VLTSFXJWJDYOCR-ROUUACIJSA-N 330.336 1.465 10 1 EDCF biogenic,in-vitro O=C(NC[C@@H]1OC[C@@H](NCc2ccccc2O)[C@@H]1O)c1cccs1 2356287529 LDHGTVMZCIYIQP-INWMFGNUSA-N 348.424 1.102 10 1 EDCF O=[N+]([O-])c1ccc2[nH]c(O)c(/N=N/[C@H]3CS(=O)(=O)C[C@H]3O)c2c1 101650103 SQJIPBQHZMBRRY-LAAKFUIJSA-N 340.317 1.023 10 1 EDCF COc1c(O)ccc2c1C(=O)c1c(cc3c(c1OC)OCO3)C2=O 14639508 ABBIRKYHFIEMRO-UHFFFAOYSA-N 328.276 1.914 10 1 EDCF biogenic O=C(C=Cc1ccc(O)c(O)c1)OCC(=O)c1ccc(O)c(O)c1 2356679715 DPMVCMFEBYVTFB-UHFFFAOYSA-N 330.292 1.948 10 1 EDCF O=C(Cc1ccc(N2CCOCC2)cc1)NCc1ccc(O)c(O)c1 473247752 HAEOPMKCJVQCFY-UHFFFAOYSA-N 342.395 1.793 10 1 EDCF OCCCc1cc(O)c2c(c1)[C@H](CO)[C@H](c1ccc(O)c(O)c1)O2 1645379 MMWDINBTQPXVFL-GUYCJALGSA-N 332.352 1.938 10 1 EDCF COC(=O)c1cc(O)c(O)c2oc3c(c(=O)c12)[C@H](OC)O[C@@H](C)C3 2356789685 DPBBEUPRGHXBOR-XABCROFNSA-N 336.296 1.597 10 1 EDCF O=[N+]([O-])c1ccc2[nH]c(O)c(N=N[C@@H]3CS(=O)(=O)C[C@@H]3O)c2c1 254035999 SQJIPBQHZMBRRY-ZJUUUORDSA-N 340.317 1.023 10 1 EDCF Nc1ccc(Oc2ccc3nc([C@@H](O)[C@H](O)C(=O)O)[nH]c3c2)cc1 586888913 KQNPOPHUFXLXDJ-KBPBESRZSA-N 329.312 1.416 10 1 EDCF COc1cc(C[C@]2(C(=O)O)NCCc3cc(O)c(O)cc32)ccc1O 27721945 LGYXMDVDIVQITJ-SFHVURJKSA-N 345.351 1.480 10 1 EDCF COCc1cc(-c2c(COC)cc(O)c(O)c2O)c(O)c(O)c1O 40767018 XUSHXYYSVAZNFF-UHFFFAOYSA-N 338.312 1.880 10 1 EDCF COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc(O)c1O 14436341 MIEZPHMCERQLMT-HOTGVXAUSA-N 334.280 1.195 10 1 EDCF endogenous,in-man CCO[C@@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)N=C(O)[C@@]1(C)Cl 17221567 OINZMZHAOLGEAL-KVTNBQGISA-N 347.759 1.525 10 1 EDCF CC(=O)N(C)c1ccc(/N=N\[C@H]2C(=O)N(C(N)=S)N=C2C)cc1 102432818 QZKUTISYFKZPGN-WGKGOADCSA-N 332.389 1.583 10 1 EDCF CC(=O)N(C)c1ccc(/N=N\[C@@H]2C(=O)N(C(N)=S)N=C2C)cc1 102432822 QZKUTISYFKZPGN-ICDILTBESA-N 332.389 1.583 10 1 EDCF O=C1c2cc3c(c(O)c2C(=O)c2c(O)ccc(O)c21)[C@H]1CCO[C@H]1O3 15147617 SPZHKAWKPSXJSF-DMWPKQFHSA-N 340.287 1.801 10 1 EDCF biogenic CCO[C@@H]1C(=O)C(=O)[C@H]1Nc1ccc(NC(=O)CCCC(=O)O)cc1 28523355 CROPCINPLOBEJH-PBHICJAKSA-N 348.355 1.217 10 1 EDCF O=C1O[C@@H](c2ccc(O)c(O)c2)[C@H](CO)C1=Cc1ccc(O)c(O)c1 2356418102 ABOXLMIYXNSNKX-PXAZEXFGSA-N 344.319 1.799 10 1 EDCF OC/C=C\c1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](CO)O2 14557579 PPZYUSOIUGJLFB-ZSCXUVNLSA-N 330.336 1.977 10 1 EDCF endogenous,in-man O=C(O)C[C@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O 14643201 SBSHGFDVQPIUCS-SZQIBGDISA-N 348.307 1.562 10 1 EDCF O=c1c(O)c(C=CCO)ccc2c(C=CCO)c(O)c(O)c(O)c12 2356551889 VWFRIRTWXNOGIL-UHFFFAOYSA-N 332.308 1.033 10 1 EDCF COc1ccc2c(c1)CN(C)C(=O)CCN2C[C@@H](O)C(F)(F)F 299852385 RAXNOANMZUIFDA-CYBMUJFWSA-N 332.322 1.787 10 1 EDCF COc1cc2c(cc1OC)C(=O)[C@@H](O)[C@H](c1cccc(O)c1O)O2 1772617485 YTYOMWWMSRZFCV-SJORKVTESA-N 332.308 1.792 10 1 EDCF O=C(C=Cc1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)cc1)C(=O)O 2356489784 JRXLVUMFJASLDR-AWEZNQCLSA-N 343.335 1.629 10 1 EDCF Cc1c(CC(P(=O)(O)O)P(=O)(O)O)c2ccccc2n1C 299857444 CWYMKZQDIBOARC-UHFFFAOYSA-N 333.217 1.711 10 1 EDCF O=C(O[C@H]1COc2cc(O)cc(O)c2C1)c1cc(O)c(O)c(O)c1 13438081 JHAUIQDZLXLNSY-SECBINFHSA-N 334.280 1.375 10 1 EDCF COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)cc(O)c1O 14436343 MIEZPHMCERQLMT-CVEARBPZSA-N 334.280 1.195 10 1 EDCF endogenous,in-man COc1cccc2c1c(/C=C1\C(=O)NN=C1c1cnns1)cn2C 28955041 BEMKTIRWTGKWRB-POHAHGRESA-N 339.380 1.956 10 1 EDCF O=C1c2cc3c(c(O)c2C(=O)c2c(O)ccc(O)c21)[C@@H]1CCO[C@@H]1O3 15147611 SPZHKAWKPSXJSF-AHGSNSTDSA-N 340.287 1.801 10 1 EDCF biogenic O=c1c(O)c(/C=C/CO)ccc2c(/C=C/CO)c(O)c(O)c(O)c12 85637611 VWFRIRTWXNOGIL-ZPUQHVIOSA-N 332.308 1.033 10 1 EDCF O=[N+]([O-])C1=CN=C2NC(c3ccco3)=NN2[C@@H]1c1ccc(O)cc1O 1911580350 FIXFYCWJSZNWPJ-CYBMUJFWSA-N 341.283 1.487 10 1 EDCF CC(=O)N(C)C[C@H]1Oc2ccc(N(C)C)cc2C(=O)N(C)C[C@@H]1C 95662550 QFOLTJVRSOHZMF-YVEFUNNKSA-N 333.432 1.700 10 1 EDCF C[n+]1c2ccccc2c(N[C@@H](CCC(N)=O)C(=O)O)c2ccccc21 17193644 AGHKUORAGMYTNI-AWEZNQCLSA-O 338.387 1.948 10 1 EDCF COc1ccc2c(c1)cc(/C=C1\SC(=S)NC1=O)c1nnnn12 653917178 KUANBQVLNGCIAP-WDZFZDKYSA-N 343.393 1.775 10 1 EDCF CN1C[C@H](C(=O)OCCO)C[C@H]2c3cccc4c3c(cn4C)C[C@H]21 40676555 KZQKCTXYGGRARK-UKPHBRMFSA-N 328.412 1.674 10 1 EDCF COc1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)cc1OC 3814912 NZYUGDPIZKTBQD-UHFFFAOYSA-N 340.387 1.843 10 1 EDCF C[C@]1(Cl)C(=O)N=C(O)N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)[C@@H]1N=[N+]=[N-] 27429132 WXLBTVDTGAHQTI-JZISLWQYSA-N 344.719 1.163 10 1 EDCF COC1(OC)C(=O)N(C[C@@H](O)CN=[N+]=[N-])c2ccc(Cl)cc21 49109998 VFXPDBYTTGLJIL-VIFPVBQESA-N 326.740 1.803 10 1 EDCF COc1ccc(-c2oc3cc(O)c(O)c(O)c3c(=O)c2O)cc1O 14436832 RZOKLOALAAAKHW-UHFFFAOYSA-N 332.264 1.997 10 1 EDCF biogenic CCCCCNC(=O)C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1 206051487 OWIOSTXJZDQROI-UHFFFAOYSA-N 337.372 1.771 10 3 EDCF NCc1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1O 1857754395 XWKKPYBCMONQHI-CYBMUJFWSA-N 332.331 1.975 10 1 EDCF Cc1nonc1C(=O)N[C@@H]1CCCc2c1cnn2-c1ccc(N)cc1 45289586 IMEVNTFQVFKCSI-CQSZACIVSA-N 338.371 1.953 10 1 EDCF CCC[C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@]23O[C@]12C(=O)c1c(O)cccc1C3=O 3946078 ZWOJCPOIYCQLQX-BZNPMOSPSA-N 344.319 1.162 10 1 EDCF O=[N+]([O-])C1=CN=C2N=C(C(F)(F)F)NN2[C@H]1c1ccc(O)c(O)c1 1911582355 AEEJBSGLCGVQSP-VIFPVBQESA-N 343.221 1.408 10 1 EDCF CCc1cc(C)cc(CC)c1C1C(=O)N2CCC(O)CCN2C1=O 103183065 MUEPNULEMYOUFC-UHFFFAOYSA-N 330.428 1.944 10 1 EDCF COc1cc(O)cc2c1C(=O)[C@@H](O)[C@@H](c1cc(O)c(O)c(O)c1)O2 2356444191 OAVCGVSJTQIJAZ-HZPDHXFCSA-N 334.280 1.195 10 1 EDCF CC(=O)N(C)C[C@@H]1Oc2ccc(N(C)C)cc2C(=O)N(C)C[C@@H]1C 95661999 QFOLTJVRSOHZMF-SJCJKPOMSA-N 333.432 1.700 10 1 EDCF CC(=O)N(C)C[C@H]1Oc2ccc(N(C)C)cc2C(=O)N(C)C[C@H]1C 95660974 QFOLTJVRSOHZMF-SJKOYZFVSA-N 333.432 1.700 10 1 EDCF O=c1ccc2c(-c3cnc(-c4cccnc4)s3)[nH]nc2n1CCO 653829334 GGCZGENFPFRBSK-UHFFFAOYSA-N 339.380 1.902 10 1 EDCF COc1cc(Br)cc([C@H]2NC[C@H](C(=O)O)S2)c1O 169699719 PAZDIYSQBDEGKJ-SCZZXKLOSA-N 334.191 1.952 10 1 EDCF N=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(O)c21 27628817 PPNDCALYNGCOIX-UHFFFAOYSA-N 325.368 1.347 10 1 EDCF COc1cc(/C=C/c2nc3c(O)nc(S)nc3[nH]2)cc(O)c1O 587786013 RDBKCSYYYNYFKR-NSCUHMNNSA-N 332.341 1.937 10 1 EDCF COc1cc2c(c(OC)c1O)C(=O)c1c(cc(C)c(O)c1O)C2=O 14647421 ZSHKPQFKURSSGF-UHFFFAOYSA-N 330.292 1.904 10 1 EDCF biogenic OC/C=C\c1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](CO)O2 14557576 PPZYUSOIUGJLFB-QHNPVBQMSA-N 330.336 1.977 10 1 EDCF endogenous,in-man CCC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2[C@@H]2C(=O)c3cccc(O)c3C(=O)[C@@H]12 2356596059 DFLGVVQWXYTGFU-LFSAQAHOSA-N 330.336 1.887 10 1 EDCF COc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)[C@@H]2O 2356660612 JECBTYZCCLGSND-BZUAXINKSA-N 336.296 1.046 10 1 EDCF [N-]=[N+]=C[C@]1(CC[C@H](N)C(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587507942 DMCOVQQVSDSJFX-KSSFIOAISA-N 343.383 1.762 10 1 EDCF O=C(O)C1=Cc2cc(O)c(O)cc2[C@@H](c2ccc(C(=O)O)oc2=O)C1 14692217 SVMOVSBWONXIKW-LLVKDONJSA-N 344.275 1.753 10 1 EDCF biogenic CCC[C@@H]1O[C@@H](CC(=O)O)C[C@@]23O[C@@]12C(=O)c1c(O)cccc1C3=O 15217860 RJPAAOHQLUUTRQ-MLSKFCDMSA-N 346.335 1.711 10 1 EDCF in-vitro Nc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1 72107297 UJYHJZXQJAUXAN-UHFFFAOYSA-N 333.369 1.566 10 1 EDCF COc1cc(O)c2c(c1)C(=O)c1c(C(C)=O)c(O)cc(O)c1C2=O 1911576388 BSCAXSZBUAUNDV-UHFFFAOYSA-N 328.276 1.790 10 1 EDCF CNC[C@@H]1Oc2ccc(N(C)C)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95663314 WYKJOBISBUCKND-LBTNJELSSA-N 349.475 1.121 10 1 EDCF CCn1c2nc(=O)n(C)c(=O)c-2cc2c1C(=O)C(=O)c1ccccc1-2 27869487 VCFFJJUULYLQML-UHFFFAOYSA-N 335.319 1.113 10 1 EDCF O=[N+]([O-])C1=CN=C2N=C(C(F)(F)F)NN2[C@@H]1c1ccc(O)c(O)c1 1911582354 AEEJBSGLCGVQSP-SECBINFHSA-N 343.221 1.408 10 1 EDCF C[C@@H](CO)NC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1 34778430 FZNNXKCVJRPQHZ-IYPIGGPWSA-N 341.455 1.635 10 1 EDCF [N-]=[N+]=NC[C@@H]1O[C@H](SC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O 299805760 BMYJMESNIZUJBU-HTFLLMIYSA-N 337.401 1.551 10 1 EDCF COC(=O)CCC(C)=CCc1c(O)cc2c(c1O)CN(CCO)C2=O 2356721422 DSGSGFVHXMECPA-UHFFFAOYSA-N 349.383 1.488 10 1 EDCF N[C@@H]1CCN(c2ccc(CNC(=O)c3ccc([N+](=O)[O-])o3)cc2)C1 33817226 URIPGDQXWTUCFR-GFCCVEGCSA-N 330.344 1.655 10 1 EDCF Cn1cc(-c2ccc3cc(C(=O)N[C@@H]4CCN(C#N)C4)n(C)c3c2)cn1 1857558474 IOURSFGEKDQKOL-MRXNPFEDSA-N 348.410 1.864 10 1 EDCF COC(=O)[C@H](CCSC)NC(=O)/C=C/c1ccc(O)c(O)c1 82149920 IQYDFDMGKUQMLA-MALLOTDXSA-N 325.386 1.522 10 1 EDCF Cc1cccc2c(N)c3cccc(C(=O)NCCNCCN)c3nc12 19372561 XOHBSSZBJIWJOW-UHFFFAOYSA-N 337.427 1.557 10 1 EDCF O=C(O)c1cc(O)c(O)cc1Oc1c(C(=O)O)cc(O)c(O)c1O 238766610 NDIGUMOMRRLMDU-UHFFFAOYSA-N 338.224 1.403 10 1 EDCF CCCc1c(O)ccc2c1O[C@@](C=[N+]=[N-])(CC[C@H](N)C(=O)O)CC2=O 587473403 UBHDZXJVMYZRPR-SJCJKPOMSA-N 347.371 1.541 10 1 EDCF CCOC(=O)c1c2c(n3cc(C)ccc13)C(=O)c1cnncc1C2=O 64553553 ZITBHJDMKLXPIE-UHFFFAOYSA-N 335.319 1.990 10 1 EDCF CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\N1CCN(CCO)CC1 42989727 VCXAZTBUMSVWPT-VBKFSLOCSA-N 348.834 1.556 10 1 EDCF O=C1c2cc(O)cc(O)c2C(=O)c2c1cc(O)c1c2O[C@@H]2OCC[C@H]12 2356454418 LOJIMYUULYNTHG-MDTSDYNXSA-N 340.287 1.801 10 1 EDCF O=C1c2cccc(O)c2C(=O)c2c1cc(O)c([C@@H](CO)CCO)c2O 2356786466 ASOBAGGMVBYDSU-MRVPVSSYSA-N 344.319 1.037 10 1 EDCF COc1ccc2cc(/C=C3\SC(=S)NC3=O)c3nnnn3c2c1 653917177 KBOXANBXLVHPNC-WZUFQYTHSA-N 343.393 1.775 10 1 EDCF CCOC(=O)c1c(O)cc2c(c1O)C(=O)c1cccc(O)c1C2=O 14775182 IBVXNQIICDZWAZ-UHFFFAOYSA-N 328.276 1.756 10 1 EDCF biogenic CCOc1cc(OC)c(O)c2c1C(=O)[C@@H]1CO[C@](C)(O)C[C@@H]1C2=O 238740694 XYWYVKHIJPSCOR-BTKFHORUSA-N 336.340 1.540 10 1 EDCF Cn1cc(C(=O)Cc2ccccc2)cc1C=C1C(=O)NC(=O)NC1=O 13493203 LIPZQVAZIUPUMM-UHFFFAOYSA-N 337.335 1.200 10 1 EDCF O=C1c2cc3c(c(O)c2C(=O)c2c(O)ccc(O)c21)[C@H]1C=CO[C@@H]1O3 13377817 ZEPZMIOHDIWNQM-FWCARGHBSA-N 338.271 1.925 10 1 EDCF biogenic O=C(O)[C@@H]1Cc2cc(O)c(O)c(I)c2C=N1 1857564186 JIMPMJAEPCESCM-LURJTMIESA-N 333.081 1.131 10 1 EDCF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)C 95662276 WTLSFXRNHZPOMH-LBTNJELSSA-N 349.475 1.534 10 1 EDCF CC1=NN(C(=O)CN2CCCC[C@H]2C(N)=O)[C@@H](c2ccccc2O)C1 195508324 HRGUUQQAMDZERA-LSDHHAIUSA-N 344.415 1.381 10 1 EDCF O=C1O[C@H](c2ccc(O)c(O)c2)[C@@H](CO)/C1=C\c1ccc(O)c(O)c1 238775348 ABOXLMIYXNSNKX-HCRWHSAHSA-N 344.319 1.799 10 1 EDCF CCC[C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@@H]2C(=O)c3cccc(O)c3C(=O)[C@H]12 238759016 DFLGVVQWXYTGFU-CFMPDUIESA-N 330.336 1.887 10 1 EDCF O=C1c2cccc(O)c2C(=O)c2c1cc1c(c2O)[C@]2(O)CCO[C@@H]2O1 15147620 MFMARNFPIVNIHS-QZTJIDSGSA-N 340.287 1.200 10 1 EDCF biogenic CN(C)c1ccc(/C=C/c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1 13826957 KOTHJOBJVGBZDO-JXMROGBWSA-N 325.372 1.197 10 1 EDCF NC(=O)c1c(F)ccc2[nH]c(-c3ccc(N4CCNCC4)cc3)nc12 1857620154 XTXRAJUSWNSALF-UHFFFAOYSA-N 339.374 1.878 10 1 EDCF COC(=O)[C@@H]1[C@@H](OC(=O)Nc2ccc(N)cc2)C[C@H]2CC[C@@H]1N2C 27769593 CYBZNQQOIMXQCO-QPSCCSFWSA-N 333.388 1.842 10 1 EDCF O=c1c(OCCO)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 27211548 LQTDROCMLDYTSO-UHFFFAOYSA-N 330.292 1.948 10 1 EDCF COc1ccc(CC(=O)NC(=N)NCc2ccc(N)cc2)cc1OC 299824758 BVKLGEBOFSKIGH-UHFFFAOYSA-N 342.399 1.669 10 1 EDCF O=C(O)[C@H]1Cc2cc(O)c(O)c(I)c2C=N1 1857564187 JIMPMJAEPCESCM-ZCFIWIBFSA-N 333.081 1.131 10 1 EDCF O=C1NC(=S)N/C1=C\c1ccc(-c2ccc(O)c(C(=O)O)c2)o1 45497115 XEFYPCSBVZJGGT-POHAHGRESA-N 330.321 1.696 10 1 EDCF O=C(O)CN1C(=O)/C(=C/c2ccc3nsnc3c2)SC1=S 84670078 VAFQECSARJUBGR-WTKPLQERSA-N 337.407 1.977 10 1 EDCF CC(C)COC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](C)[C@@H]1O 84616457 XNNPSBOWZWMFHN-RFVSLCSESA-N 338.368 1.031 10 1 EDCF CNC[C@@]1(c2ccc(O)c(O)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587430514 UZUYBIWNSSIGPW-YJYMSZOUSA-N 341.363 1.969 10 1 EDCF Cc1ccc(CN(/N=N\c2nonc2N)c2nonc2N)c(C)c1 13132772 COCFXAMJVUWCAE-PGMHBOJBSA-N 329.324 1.939 10 1 EDCF COc1ccc(O)c(-c2c(O)c(O)cc(C(C)=O)c2O)c1C(O)O 2356650514 IRLJZPKHKXIDBY-UHFFFAOYSA-N 336.296 1.370 10 1 EDCF C[C@H]1CC(=O)[C@H]2C[C@@]1(O)[C@]2(C)COC(=O)c1cc(O)c(O)c(O)c1 2356698545 BCWBVYONIOEKQB-MBQFPUDKSA-N 336.340 1.326 10 1 EDCF O=C(O)CCN1C(=O)/C(=C/c2ccc3nonc3c2)SC1=S 84668924 RSWHZIXALKWWII-POHAHGRESA-N 335.366 1.899 10 1 EDCF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccccc3O)[C@@H]2O)n1 2356499791 KHSUJMARLWXQIT-ZBRFXRBCSA-N 345.399 1.021 10 1 EDCF O=C1O[C@@H](c2ccc(O)c(O)c2)[C@@H](CO)C1=Cc1ccc(O)c(O)c1 2356418103 ABOXLMIYXNSNKX-SJCJKPOMSA-N 344.319 1.799 10 1 EDCF O=C(c1cc(O)c(O)c(O)c1)c1c[nH]c(-c2ccc(O)c(O)c2)n1 64513582 LJCTYBVSMGMHPS-UHFFFAOYSA-N 328.280 1.836 10 1 EDCF COc1cc2c(cc1O)[C@H]1c3cc(O)c(O)cc3C(=O)[C@@H](C2)[C@H]1CO 1857645607 OJEIHDUTMBEJHM-SRBZOADZSA-N 342.347 1.921 10 1 EDCF CS(=O)(=O)Nc1ccc(O)c(-c2nc3cc(N)c(N)cc3[nH]2)c1 586947756 DSDKBGYEPAPDNB-UHFFFAOYSA-N 333.373 1.471 10 1 EDCF CN(C)C(=O)N(CCN1CCOCC1)Cc1cc(Cl)ccc1O 40413253 QLDXCFVFCVQFEG-UHFFFAOYSA-N 341.839 1.861 10 1 EDCF COc1cc([C@@H]2c3cc(O)c(O)cc3C[C@@H](CO)[C@H]2CO)ccc1O 238748269 PGDXMXMJDYPCRB-BBEJJTJUSA-N 346.379 1.717 10 1 EDCF COc1cc(O)c2c(c1)C(=O)c1cc(OC)c(OC)c(O)c1C2=O 2356323588 CBOTYLXWZJKJFN-UHFFFAOYSA-N 330.292 1.899 10 1 EDCF O=C(NCCCNC[C@@H](O)c1ccc(O)c(O)c1)Nc1ccccc1 27718240 DVTUVRGUSHJAOU-QGZVFWFLSA-N 345.399 1.933 10 1 EDCF O=C(NCCNC[C@H](O)c1ccc(O)c(O)c1)Nc1ccccc1 26968579 CLQWFTQCZHJZFT-INIZCTEOSA-N 331.372 1.543 10 1 EDCF COc1c(O)cc2c(c1O)C(=O)[C@@H](Cc1ccc(O)c(O)c1)CO2 13481955 WZVYGIVWEHBCFU-VIFPVBQESA-N 332.308 1.952 10 1 EDCF biogenic Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccccc3O)[C@H]2O)n1 2356499787 KHSUJMARLWXQIT-SFFUCWETSA-N 345.399 1.021 10 1 EDCF O=C1c2ccncc2C(=O)c2c1ccn2CCC[C@@H](O)CN1CC1 71418519 YWNSCZZGUOGGDJ-GFCCVEGCSA-N 325.368 1.115 10 1 EDCF COc1cc2c(c(O)c1O)C(=O)[C@H]1C(O)=C(C(=O)O)C(C)=C[C@@H]1C2=O 2356716992 CYFUYGCMUSACBF-QUBYGPBYSA-N 346.291 1.574 10 1 EDCF C[n+]1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O 1857538563 UILBWWZGLGLGCS-UHFFFAOYSA-N 335.299 1.380 10 1 EDCF COC(=O)CNC(=O)c1cccc2c1C(=O)c1cccc(O)c1C2=O 103243256 MJXGTOBDGFOCBR-UHFFFAOYSA-N 339.303 1.070 10 1 EDCF CC[C@@H](O)c1cc(O)c2c(c1O)C(=O)c1cc(O)cc(O)c1C2=O 14758648 KNXPRTSTCMKAHJ-SECBINFHSA-N 330.292 1.728 10 1 EDCF biogenic CNC(=O)OCc1cc2c(c3c1[C@@H]1N[C@H]1C3)C(=O)c1ccccc1C2=O 100846614 NEFOJDBXUULDPX-WMLDXEAASA-N 348.358 1.887 10 1 EDCF C[C@@]1(Cl)C(=O)N=C(O)N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)[C@H]1N=[N+]=[N-] 27429146 WXLBTVDTGAHQTI-BLICNDNGSA-N 344.719 1.163 10 1 EDCF CS(=O)(=O)Nc1ccc(O)c(-c2nc3nc(Cl)c[nH]c-3n2)c1 586948484 HFNNKBGPSQDIRJ-UHFFFAOYSA-N 339.764 1.702 10 1 EDCF N[C@H](Cc1cccc(C(=O)NCCc2ccc(O)c(O)c2)c1)C(=O)O 1857537533 SBINIUGKIMWCGA-CQSZACIVSA-N 344.367 1.025 10 1 EDCF CC(=O)N(C)C[C@H]1Oc2ccc(N(C)C)cc2CC(=O)N(C)C[C@@H]1C 95661101 YANKFWHGSSKFMH-SCLBCKFNSA-N 347.459 1.629 10 1 EDCF O=c1c(O)c(-c2ccc(O)c(O)c2O)oc2cc(O)c(O)c(O)c12 15271426 FEUQGYRGRIAWGR-UHFFFAOYSA-N 334.236 1.399 10 1 EDCF biogenic O=[N+]([O-])c1ccc2[nH]c(O)c(/N=N\[C@@H]3CS(=O)(=O)C[C@@H]3O)c2c1 13637877 SQJIPBQHZMBRRY-VAWRYNFMSA-N 340.317 1.023 10 1 EDCF COc1cc(O)cc2c1C(=O)[C@@H](O)[C@H](c1cc(O)c(O)c(O)c1)O2 2356444189 OAVCGVSJTQIJAZ-CVEARBPZSA-N 334.280 1.195 10 1 EDCF CC(=O)OCc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O 2356817181 DIMJUUQTDDQEOZ-UHFFFAOYSA-N 328.276 1.642 10 1 EDCF O=C1O[C@H](c2ccc(O)c(O)c2)[C@H](CO)C1=Cc1ccc(O)c(O)c1 2356418104 ABOXLMIYXNSNKX-SJKOYZFVSA-N 344.319 1.799 10 1 EDCF Cc1cc(=O)c2c(O)c3c(cc2o1)C(=O)c1cc(O)cc(O)c1C3=O 14768199 WKOUXLOBNJWENY-UHFFFAOYSA-N 338.271 1.994 10 1 EDCF biogenic,in-vitro Cc1oc2c(c1C(=O)NCCn1ccnc1)C(=O)c1ccccc1C2=O 1911574414 YJKYGCAXSNWWNH-UHFFFAOYSA-N 349.346 1.990 10 1 EDCF CN1C[C@H](C(=O)OCCO)C[C@H]2c3cccc4c3c(cn4C)C[C@@H]21 29481643 KZQKCTXYGGRARK-KMFMINBZSA-N 328.412 1.674 10 1 EDCF OC/C=C/c1ccc2c(c1)O[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O2 3651079 NKYXNCKZTCGVJJ-QLJMBOKNSA-N 330.336 1.977 10 1 EDCF biogenic,in-vitro COc1cc(O)c2c(c1)C(=O)c1cc(OC)c(O)c(CO)c1C2=O 70454983 HOOTUKAFVOGMEC-UHFFFAOYSA-N 330.292 1.383 10 1 EDCF biogenic,in-vitro COc1cc2c(cc1OC)C(=O)[C@H](O)[C@@H](c1cccc(O)c1O)O2 1772630398 YTYOMWWMSRZFCV-DLBZAZTESA-N 332.308 1.792 10 1 EDCF O=C(NCc1ccc(N2CCNCC2)cc1)c1ccc([N+](=O)[O-])o1 33817228 YMZPVCCKNHQHRZ-UHFFFAOYSA-N 330.344 1.527 10 1 EDCF O=C(CCc1ccc(O)c(O)c1)NCCc1cc(O)c(O)c(O)c1 6004173 HDQKGDXWDWTJLW-UHFFFAOYSA-N 333.340 1.506 10 1 EDCF COc1cc(/C=C\c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc(O)c1O 587786462 UJWFJYHWQRSXCR-IHWYPQMZSA-N 333.735 1.961 10 1 EDCF CS(=O)(=O)c1nc(-c2cccnc2Oc2ccc(N)cc2)n[nH]1 1857750627 LWGHSPAWBZLNRK-UHFFFAOYSA-N 331.357 1.645 10 1 EDCF COC(=O)c1ccc2c(c1)O[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O2 38356398 SMXSVGZXCWSPEI-HOTGVXAUSA-N 332.308 1.758 10 1 EDCF biogenic,in-vitro CCC(CC)/N=c1\c(O)c(O)\c1=N/c1cccc(C(=O)N(C)C)c1O 34054213 IIYATGKFFIGIDZ-AXPXABNXSA-N 345.399 1.703 10 1 EDCF OCC=Cc1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](CO)O2 2356380753 PPZYUSOIUGJLFB-ROUUACIJSA-N 330.336 1.977 10 1 EDCF CCOC(=O)c1c[nH]c(C(=O)C=[N+]=[N-])c1[C@@H]1CCN(CC)C1=S 5922201 WFSPLTJNLUDLDL-VIFPVBQESA-N 334.401 1.811 10 1 EDCF C/C=C/c1cc2c(c(=O)o1)-c1c(O)c(O)c(OC)c(C=O)c1[C@H](O)O2 28652540 YLBKRHCXWXNKBF-QDLOVBKTSA-N 346.291 1.956 10 1 EDCF in-vitro CC(=O)N[C@H]1Oc2ccc(CCO)cc2O[C@@H]1c1ccc(O)c(O)c1 33997752 MXYMZMWHURGZDX-MSOLQXFVSA-N 345.351 1.607 10 1 EDCF O=c1ccoc2cc(O)c3c(c12)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C3 2356413680 IJPFBHRUVGIVFV-WMLDXEAASA-N 342.303 1.947 10 1 EDCF CNC(=O)OCc1cc2c(c3c1[C@@H]1N[C@@H]1C3)C(=O)c1ccccc1C2=O 26715952 NEFOJDBXUULDPX-RHSMWYFYSA-N 348.358 1.887 10 1 EDCF Cc1c(C(=O)NCc2ccccc2O)nnn1Cc1ccccc1O 40392622 MCRXCVLKEGSZPJ-UHFFFAOYSA-N 338.367 1.976 10 1 EDCF O=C(O)c1cc(C(=O)O)c2c(n1)c(O)c(O)c1cc(C(=O)O)[nH]c12 18275078 QZMUBZJJJKIXKV-UHFFFAOYSA-N 332.224 1.222 10 1 EDCF in-vitro C[C@H](O)Cc1cc(O)c2c(c1)C(=O)c1c(O)c(O)cc(O)c1C2=O 2356797327 NUIDZLWUURJBON-LURJTMIESA-N 330.292 1.208 10 1 EDCF COc1cc2c(c(OC)c1O)C(=O)c1cc3c(cc1C2=O)OCO3 14639498 CWQMOBJGVIXMBX-UHFFFAOYSA-N 328.276 1.914 10 1 EDCF biogenic CO[C@@H]1c2ccc(O)c(O)c2OC[C@]1(O)Cc1ccc(O)c(O)c1 40405374 ZWLRTODWEJCVRS-IAGOWNOFSA-N 334.324 1.563 10 1 EDCF NCCNCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 64453584 YBTJQGVEQHAOOW-UHFFFAOYSA-N 333.391 1.761 10 1 EDCF O=S(=O)(c1ccccc1)N1CCc2cc(N3CCNCC3)ccc21 1857576099 NIACINIBVJMBGI-UHFFFAOYSA-N 343.452 1.848 10 1 EDCF COc1ccc(CN2CC[C@H](CO)N(C)c3cccnc3C2)c(O)c1 2356437731 DYALQQYDTHOQJA-OAHLLOKOSA-N 343.427 1.999 10 1 EDCF COc1cc(OC)c2c(c1)O[C@@H](c1cccc(O)c1O)[C@H](O)C2=O 1772610467 IYVJCWLQNOXMBN-SJORKVTESA-N 332.308 1.792 10 1 EDCF O=[N+]([O-])c1ccc2[nH]c(O)c(N=N[C@H]3CS(=O)(=O)C[C@@H]3O)c2c1 254035996 SQJIPBQHZMBRRY-UWVGGRQHSA-N 340.317 1.023 10 1 EDCF [N-]=[N+]=NC[C@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O 2178320195 NTJZQOPMAJNIQB-IBEHDNSVSA-N 331.328 1.337 10 1 EDCF CNC[C@@]1(c2ccc(O)c(O)c2)N[C@H](C(=O)O)Cc2cccc(F)c21 962892980 FTNHUUNBTHZJNE-UGSOOPFHSA-N 346.358 1.299 10 1 EDCF CCn1c(=O)c2[nH]c(-c3ccc(N(C)C)cc3)nc2n(CC)c1=O 26015923 XACOMWJOMNPJCH-UHFFFAOYSA-N 327.388 1.659 10 1 EDCF [N-]=[N+]=C[C@@]1(CC[C@H](N)C(=O)O)NCCc2c(Cl)cc(Cl)cc21 963119817 ILVONXHITUINKP-GXTWGEPZSA-N 343.214 1.827 10 1 EDCF OC[C@H]1[C@@H](c2ccc(O)c(O)c2)OC[C@@H]1[C@H](O)c1ccc(O)c(O)c1 28643767 XRDXBFUYROIFCX-FVEFGIFQSA-N 348.351 1.539 10 1 EDCF in-vivo COc1ccc2c(c1OC)[C@]13CCC(=O)C(=O)[C@@]1(C[C@H]2O)N(C)CC3 2356512470 VAARHLNSYYGKHW-UPRAQXHNSA-N 345.395 1.385 10 1 EDCF O=C(C=Cc1ccc(O)c(O)c1)N[C@H](Cc1ccc(O)cc1)C(=O)O 2356489785 JRXLVUMFJASLDR-CQSZACIVSA-N 343.335 1.629 10 1 EDCF CC(=O)N(C)c1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1 169325955 DQHIXMIUPXATSX-WUKNDPDISA-N 332.389 1.975 10 1 EDCF O=c1c2cn(-c3ccc(O)cc3)nc2c2cc(O)c(O)cc2n1O 49803249 NMMGNLFESXRBHP-UHFFFAOYSA-N 325.280 1.695 10 1 EDCF O=C(O)/C(=C/c1cc(O)c(O)c(O)c1)c1cc(O)c(O)cc1C(=O)O 96921734 VHQOVRDJQOKEHD-UNXLUWIOSA-N 348.263 1.538 10 1 EDCF COc1ccc(N2NC(=O)/C(=C\c3ccc(OC)c(O)c3)C2=O)cc1 40413979 RUURIPSNSWASMB-NTEUORMPSA-N 340.335 1.871 10 1 EDCF CCC[C@H]1O[C@H](CC(=O)O)C[C@]23O[C@]12C(=O)c1c(O)cccc1C3=O 85550486 RJPAAOHQLUUTRQ-KSVPUCKHSA-N 346.335 1.711 10 1 EDCF CNC[C@@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95662940 JZJOOCXSIIDRTR-AHIWAGSCSA-N 335.448 1.192 10 1 EDCF CCC[C@H]1O[C@H](CC(=O)O)C[C@@H]2C(=O)c3cccc(O)c3C(=O)[C@]21O 3782424 LYPPSIGDDZKHMA-ZLXWJRTRSA-N 348.351 1.551 10 1 EDCF COc1cc2c(c(OC)c1O)C(=O)c1ccc(CO)c(O)c1C2=O 14758469 CIYBOVCTYRLLSS-UHFFFAOYSA-N 330.292 1.383 10 1 EDCF biogenic O=C1NN=C(c2ccccc2)/C1=C/N[C@@H](Cc1ccccc1)C(=O)O 72179099 NMGJFWJKPQSNRB-IRVMHKCDSA-N 335.363 1.690 10 1 EDCF CC(=O)Oc1c(C)cc2c(c1O)C(=O)c1c(O)cc(O)c(O)c1C2=O 238778446 QJWABAKEWKCVTR-UHFFFAOYSA-N 344.275 1.518 10 1 EDCF C[C@@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccc(O)c([C@@H](C)NCC(=O)O)c21 2356414272 IIUWIOFAHFMFDU-VHSKPIJISA-N 347.371 1.269 10 1 EDCF Cn1nc2c3c(cccc31)C(=O)c1c(NCCNCCO)cccc1-2 28758750 AAEJHNSUBKOFOF-UHFFFAOYSA-N 336.395 1.779 10 1 EDCF CN(C)c1nc(Cl)nc2c1ncn2[C@H]1C[C@H](N=[N+]=[N-])[C@@H](CO)O1 45389061 NIBXNBJGEGHAFW-XLPZGREQSA-N 338.759 1.504 10 1 EDCF O=C1NCCn2c(-c3ccc(N4CCNCC4)cc3)nc3cncc1c32 1857581657 OXPYBSCJVUBKOV-UHFFFAOYSA-N 348.410 1.251 10 1 EDCF COC(=O)c1cc(O)c(O)c2oc3cc(OC)cc(O)c3c(=O)c12 196080511 VDFOHPZYWVBCGL-UHFFFAOYSA-N 332.264 1.858 10 1 EDCF OC/C=C\c1ccc2c(c1)O[C@H](CO)[C@@H](c1ccc(O)c(O)c1)O2 13312777 NKYXNCKZTCGVJJ-FKAFAWJWSA-N 330.336 1.977 10 1 EDCF endogenous,in-man COc1ccc(N2CCN(c3nc(O)c4c(n3)CCOC4)CC2)cc1 1857547890 LKXXRPOJTMCZTK-UHFFFAOYSA-N 342.399 1.590 10 1 EDCF COc1ccc2c(c1OC)[C@]13CCC(=O)C(=O)[C@]1(C[C@H]2O)N(C)CC3 2356512471 VAARHLNSYYGKHW-ZNOIYHFQSA-N 345.395 1.385 10 1 EDCF CCOC(=O)[C@H]1[C@@H](c2ccccc2O)NC(=O)N[C@@]1(O)C(F)(F)F 13133156 DMBBIGPNGBWBPX-BREBYQMCSA-N 348.277 1.176 10 1 EDCF CCCCn1c2nc(=O)[nH]c(=O)c-2cc2c1C(=O)C(=O)c1ccccc1-2 27866846 BXXYEYFJKBUZMA-UHFFFAOYSA-N 349.346 1.883 10 1 EDCF COc1nc(NC2CC2)c2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c2n1 45337188 HBNBGMMONNBBTD-IVZWLZJFSA-N 346.351 1.368 10 1 EDCF OC/C=C\c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](CO)O2 14557573 PPZYUSOIUGJLFB-FKAFAWJWSA-N 330.336 1.977 10 1 EDCF endogenous,in-man COc1ccc2nc(-c3cc(NS(C)(=O)=O)ccc3O)[nH]c2n1 586948677 RXMVKNCNEWUAJI-UHFFFAOYSA-N 334.357 1.711 10 1 EDCF COc1cc2c(cc1OC)[C@]1(COc3cc(O)c(O)c(O)c3C1=O)C2 6483879 ITNLRMLOWAXJEN-GOSISDBHSA-N 344.319 1.890 10 1 EDCF biogenic CO[C@H]1c2ccc(O)c(O)c2OC[C@]1(O)Cc1ccc(O)c(O)c1 40916102 ZWLRTODWEJCVRS-DLBZAZTESA-N 334.324 1.563 10 1 EDCF NS(=O)(=O)Oc1ccc2c(c1)O[C@@H]1C(=O)c3ccccc3C(=O)[C@H]21 473135495 ISYWXVNPBJSKBL-BBRMVZONSA-N 345.332 1.193 10 1 EDCF CNC[C@@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95663249 JZJOOCXSIIDRTR-DCGLDWPTSA-N 335.448 1.192 10 1 EDCF [N-]=[N+]=NC[C@@H]1O[C@H](SC/C=C/c2ccccc2)[C@H](O)[C@H](O)[C@@H]1O 40514656 BMYJMESNIZUJBU-MRJKAUTNSA-N 337.401 1.551 10 1 EDCF Nc1ccc(Oc2ccc3nc([C@H](O)[C@@H](O)C(=O)O)[nH]c3c2)cc1 586888929 KQNPOPHUFXLXDJ-ZIAGYGMSSA-N 329.312 1.416 10 1 EDCF C=c1cc2[nH]c(=O)/c(=C\c3cc(C)n(-c4ccccc4)c3C)c(=N)n2o1 169688373 CUOBZPVRQUZQHQ-RZZJTRJGSA-N 346.390 1.347 10 1 EDCF O=C(NC[C@@H]1OC[C@H](NCc2ccccc2O)[C@H]1O)c1cccs1 2356287528 LDHGTVMZCIYIQP-DUVNUKRYSA-N 348.424 1.102 10 1 EDCF COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)C2=O)cc(OC)c1O 957811092 RUAPGYFCZHDQBC-KRWDZBQOSA-N 346.291 1.706 10 1 EDCF COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(O)c2)ccc1O 14694406 GCAVYPNOOWBODM-GJZGRUSLSA-N 348.395 1.814 10 1 EDCF biogenic,in-vitro COc1cc(O)c2c(c1O)OC[C@H](Cc1ccc(O)c(O)c1)C2=O 13481964 IGCKRMWMNVMMJO-VIFPVBQESA-N 332.308 1.952 10 1 EDCF biogenic CCC[C@@H]1O[C@@H](CC(=O)O)C[C@@]23O[C@]12C(=O)c1c(O)cccc1C3=O 100306848 RJPAAOHQLUUTRQ-IDZZMTNRSA-N 346.335 1.711 10 1 EDCF in-vitro O=C(/C=C/c1ccc(O)c(O)c1)Nc1c(O)cc(O)cc1C(=O)O 38928375 MCISILZJOPUTBR-DUXPYHPUSA-N 331.280 1.859 10 1 EDCF O=C(CN1CCC2(CC1)OCCO2)c1cc(O)c(O)c([N+](=O)[O-])c1 13585721 ASSOBMZKLRRMGM-UHFFFAOYSA-N 338.316 1.028 10 1 EDCF COc1cc(O)c2c(c1)C(=O)c1cc(C)c(C(=O)O)c(O)c1C2=O 14814417 GPIZQVQFTRFORW-UHFFFAOYSA-N 328.276 1.888 10 1 EDCF biogenic CCCNC(=O)C[C@H]1C[C@@H]2c3cc(N(C)C)ccc3O[C@@H]2[C@H](CO)O1 95900368 OCZIBHZIBGZVHV-OVLVRJBISA-N 348.443 1.663 10 1 EDCF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2C(=O)C(=O)[C@H]1O 587402990 DDHXFOKWMYLZSW-MOPGFXCFSA-N 337.331 1.564 10 1 EDCF Cn1nc2c3c(c(NCCNCCO)ccc31)C(=O)c1ccccc1-2 28758055 GFORPBPVIPJRPN-UHFFFAOYSA-N 336.395 1.779 10 1 EDCF O=[N+]([O-])C1=CN=C2N=C(C(F)(F)F)NN2[C@@H]1c1ccc(O)cc1O 1911571984 HRLRBCXRNDRVJF-SECBINFHSA-N 343.221 1.408 10 1 EDCF O=C1c2ccccc2-c2c1c1ccc(F)cc1c(=O)n2C[C@H](O)CO 473169123 MDCCGWBWCPPRCX-NSHDSACASA-N 339.322 1.705 10 1 EDCF O=C1c2cc(O)cc(O)c2C(=O)c2c1cc(O)c1c2O[C@H]2OCC[C@H]12 2356454417 LOJIMYUULYNTHG-LWESTGQBSA-N 340.287 1.801 10 1 EDCF CCOc1cc(OC)c(O)c2c1C(=O)[C@@H]1CO[C@](C)(O)C[C@H]1C2=O 238770940 XYWYVKHIJPSCOR-MHIIWPAESA-N 336.340 1.540 10 1 EDCF C[C@@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccc(O)c([C@H](C)NCC(=O)O)c21 2356414266 IIUWIOFAHFMFDU-DKCNOQQISA-N 347.371 1.269 10 1 EDCF CCCn1c(=O)c2nc(-c3cccc(O)c3O)[nH]c2n(CCC)c1=O 13473635 LNENRKCJUBYHAU-UHFFFAOYSA-N 344.371 1.785 10 1 EDCF CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](NCc2ccccc2O)[C@@H]1O 2356305567 ODLYOTISWVXGFR-QRTARXTBSA-N 336.432 1.163 10 1 EDCF CC(=O)O[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1 899648 NPWRSXJQDKRXOR-DLBZAZTESA-N 346.291 1.757 10 1 EDCF biogenic CCCN(C)c1nc(N)nc2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c12 96933222 DFTSLBFBZIYPGE-IVZWLZJFSA-N 347.383 1.213 10 1 EDCF Cc1[nH]cnc1CSCCNc1ncccc1S(=O)(=O)O 40466834 XWFWONGVOOFGHH-UHFFFAOYSA-N 328.419 1.705 10 1 EDCF O=C1OCc2c1c(CO)c(O)c1c2C(=O)c2c(O)cccc2C1=O 13371956 VAFJYSQYZZTBIY-UHFFFAOYSA-N 326.260 1.036 10 1 EDCF biogenic COC(=O)Cn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1C2=O 299832114 RTCXCDJXTXKRLM-UHFFFAOYSA-N 347.326 1.950 10 1 EDCF CNC(=O)NC(=O)Cc1cc2c(cc1Cc1ccc(N)cc1)OCO2 3612 BVNCNNYKHMGQLE-UHFFFAOYSA-N 341.367 1.586 10 1 EDCF CC=Cc1c(O)c(O)cc2c1[C@](C)(NC(=O)C=CC(=O)O)C(=O)O2 2356477301 QWMZGLCXYLPQAZ-INIZCTEOSA-N 333.296 1.022 10 1 EDCF Cc1c(C(=O)O)c(O)cc2c1C(=O)c1cc(O)c(O)c(O)c1C2=O 238749851 YCXLCYUGBSPPJA-UHFFFAOYSA-N 330.248 1.291 10 1 EDCF COC(=O)[C@@H](Cc1ccc(O)c(O)c1)NC(=O)c1ccc(O)c(O)c1 28875199 GZZQGLFMKOOSPH-LLVKDONJSA-N 347.323 1.023 10 1 EDCF O=C1N(c2ccccc2)N(c2ccccc2)C(=O)C1(O)N1CCCC1 2356283999 JXNJBGQUTWXOBW-UHFFFAOYSA-N 337.379 1.766 10 1 EDCF NCC(=O)NCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 64454035 ZCJZPNZYUIHQTH-UHFFFAOYSA-N 347.374 1.288 10 1 EDCF O=C1c2c(O)cc(O)cc2O[C@]12OCc1cc(O)c(O)cc1[C@@H]2O 59775291 AZXDUXHNBXWISJ-HOCLYGCPSA-N 332.264 1.044 10 1 EDCF [N-]=[N+]=N[C@H]1C[C@H](n2cnc3nc(N)nc(OC4CCC4)c32)O[C@@H]1CO 96933209 SIAIUSAJVTYOOZ-IVZWLZJFSA-N 346.351 1.299 10 1 EDCF COc1c(O)cc2c(c1OC)C(=O)c1c(cc(C)c(O)c1O)C2=O 14647419 VRTPFKPLZCEFKF-UHFFFAOYSA-N 330.292 1.904 10 1 EDCF biogenic,in-vitro CN(C)C(=O)c1cccc(/N=c2\c(O)c(O)\c2=N/C2CCCC2)c1O 36143802 ODDYNFJMZKNMIO-AXPXABNXSA-N 343.383 1.457 10 1 EDCF COc1cc(O)c2c(c1O)C(=O)c1c(C(C)=O)c(O)cc(O)c1C2=O 2356817028 DGWDTYKTLWSUBX-UHFFFAOYSA-N 344.275 1.496 10 1 EDCF COc1cccc2c1c(/C=C1\C(=O)NN=C1c1cnccn1)cn2C 36338807 CXZGMVAVHUMHCA-WQLSENKSSA-N 333.351 1.894 10 1 EDCF CCOC(=O)c1c2c(n3cccc(O)c13)C(=O)c1cnncc1C2=O 64564714 CRDKIYJHGZAHRZ-UHFFFAOYSA-N 337.291 1.387 10 1 EDCF O=C1c2c(O)cc(O)cc2O[C@H](O)[C@]12Cc1cc3c(cc12)OCO3 14692682 KEAXKVGKQLXEGB-IRXDYDNUSA-N 328.276 1.214 10 1 EDCF biogenic CNC[C@H]1Oc2ccc(N(C)C)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95663902 WYKJOBISBUCKND-QWQRMKEZSA-N 349.475 1.121 10 1 EDCF COc1ccc(N2CCN(CCCn3cnc([N+](=O)[O-])n3)CC2)cc1 96938743 CVWMZRFAPOOZNN-UHFFFAOYSA-N 346.391 1.407 10 1 EDCF CCOC(=O)c1c2c(n3cccc(O)c13)C(=O)c1cccnc1C2=O 40391118 XMEGOBSMFWQCOV-UHFFFAOYSA-N 336.303 1.992 10 1 EDCF COC(=O)c1c(O)c(O)cc2oc3cc(CO)cc(O)c3c(=O)c12 2356795816 MMJCUOJBTFCNHB-UHFFFAOYSA-N 332.264 1.342 10 1 EDCF COC(=O)c1c(C)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=O 238778945 WDBPHVXOFDKHKW-UHFFFAOYSA-N 342.303 1.977 10 1 EDCF CN(C)CCc1cn(CCCCO)c2c1C(=O)c1ccncc1C2=O 71332999 SKTVAVNAJXKPGV-UHFFFAOYSA-N 341.411 1.535 10 1 EDCF Cc1c(O)c(C)c2c(c1O)C(=O)[C@H](O)[C@@H](c1cc(O)c(O)c(O)c1)O2 14435537 XRFNWLUYIPSCPB-DOTOQJQBSA-N 348.307 1.509 10 1 EDCF biogenic COc1cc2c(cc1O)[C@@H](c1ccc(O)c(O)c1)[C@H](CO)[C@H](CO)C2 85858903 GQLVRVYXAHDDLB-BBEJJTJUSA-N 346.379 1.717 10 1 EDCF biogenic,in-vitro O=c1c(O)c(/C=C\CO)ccc2c(/C=C/CO)c(O)c(O)c(O)c12 15217355 VWFRIRTWXNOGIL-HSFFGMMNSA-N 332.308 1.033 10 1 EDCF O=C(NC[C@@H]1OC[C@H](NCc2ccccc2O)[C@@H]1O)c1ccccc1 2356311563 CHXPGTYUMAFSIP-SZMVWBNQSA-N 342.395 1.040 10 1 EDCF O=[N+]([O-])c1ccc2[nH]c(O)c(/N=N\[C@H]3CS(=O)(=O)C[C@H]3O)c2c1 195342109 SQJIPBQHZMBRRY-KWXNUNPTSA-N 340.317 1.023 10 1 EDCF COC(=O)c1sc2nc(C)c(C(=O)N3CCOCC3)cc2c1N 1857602105 VIQYBMKYRDRCGP-UHFFFAOYSA-N 335.385 1.446 10 1 EDCF [N-]=[N+]=NC[C@H]1O[C@@H](SC/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O 27845949 BMYJMESNIZUJBU-FXUFAHEBSA-N 337.401 1.551 10 1 EDCF COc1cc(OC)c2c(c1)O[C@@H](c1cccc(O)c1O)[C@@H](O)C2=O 1772610466 IYVJCWLQNOXMBN-IRXDYDNUSA-N 332.308 1.792 10 1 EDCF COc1c(O)c2c(c3c1C(=O)OC3)C(=O)c1c(O)cccc1C2=O 13371945 UHKMGJMITSJFRA-UHFFFAOYSA-N 326.260 1.552 10 1 EDCF biogenic COC(=O)CC=C(C)CCc1c(O)cc2c(c1O)CN(CCO)C2=O 2356437194 KGNZYULDBJKXGC-UHFFFAOYSA-N 349.383 1.488 10 1 EDCF NC(=O)c1ccc(-c2noc(-c3cc(O)c(O)c([N+](=O)[O-])c3)n2)cc1 49115513 YGNFKVHWPAOKBI-UHFFFAOYSA-N 342.267 1.822 10 1 EDCF Cc1c(-c2ccc3c(O)nc(O)nc3n2)[nH]c2cc(O)nc(O)c12 587554598 JRXBDKBFLLDKIH-UHFFFAOYSA-N 325.284 1.699 10 1 EDCF CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(N(C)C)ccc3O[C@@H]2[C@H](CO)O1 95900370 OCZIBHZIBGZVHV-PZFZOXMESA-N 348.443 1.663 10 1 EDCF CNC(=O)OCC1=C(COC(=O)NC)CN(c2ccc(OC)cc2)C1 5549837 OXHDYUBMCINMIS-UHFFFAOYSA-N 349.387 1.524 10 1 EDCF COc1cc(C[C@H](C)O)cc2c1C(=O)c1c(O)cc(O)cc1C2=O 207532089 SXVSNBQYLOPXEN-QMMMGPOBSA-N 328.320 1.805 10 1 EDCF C[C@@]1(Cl)C(=O)N=C(O)N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)[C@@H]1N=[N+]=[N-] 27429137 WXLBTVDTGAHQTI-BHBZPANOSA-N 344.719 1.163 10 1 EDCF COc1cccc(OC)c1[C@H]1NC(=O)c2c(OC)c(CO)cc(O)c21 2356791910 JCWCDHZHGMHDQR-INIZCTEOSA-N 345.351 1.743 10 1 EDCF O=c1ccoc2cc(O)c3c(c12)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C3 238774609 IJPFBHRUVGIVFV-PBHICJAKSA-N 342.303 1.947 10 1 EDCF OC[C@@H](Cc1ccc(O)c(O)c1)[C@H](CO)Cc1ccc(O)c(O)c1 14437635 GGQYZNMUKWBANT-OKILXGFUSA-N 334.368 1.511 10 1 EDCF biogenic,in-vitro CN1C[C@@H](C(=O)OCCO)C[C@H]2c3cccc4c3c(cn4C)C[C@@H]21 29481640 KZQKCTXYGGRARK-QRTARXTBSA-N 328.412 1.674 10 1 EDCF CCOC(=O)[C@H]1c2c(O)cccc2-n2c(=O)c3ccccc3c(=O)n21 473115523 UDCZJMVJRRTNMF-OAHLLOKOSA-N 338.319 1.324 10 1 EDCF COC1(OC)C(=O)N(C[C@H](O)CN=[N+]=[N-])c2ccc(Cl)cc21 49109996 VFXPDBYTTGLJIL-SECBINFHSA-N 326.740 1.803 10 1 EDCF COc1cc2c(c(O)c1O)C(=O)[C@@H]1C(O)=C(C(=O)O)C(C)=C[C@@H]1C2=O 2356716993 CYFUYGCMUSACBF-WKEGUHRASA-N 346.291 1.574 10 1 EDCF COc1ccc(N(C)CN(C)c2nc(N(C)C)nc(N(C)C)n2)cc1 1634365 VULBBAJWZXPTCF-UHFFFAOYSA-N 345.451 1.542 10 1 EDCF COc1cc(OC)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)C(=O)OC3 14614532 CZVKFBTUPSEGIR-UHFFFAOYSA-N 340.287 1.855 10 1 EDCF biogenic COc1cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c(O)c1O 14436844 NJNWJNSULVNMQF-UHFFFAOYSA-N 332.264 1.997 10 1 EDCF biogenic,in-vitro O=C1c2cc3c(c(O)c2C(=O)c2c(O)ccc(O)c21)[C@@H]1C=CO[C@H]1O3 13377818 ZEPZMIOHDIWNQM-QQOXFEPMSA-N 338.271 1.925 10 1 EDCF biogenic COc1cc(O)c(O)c2c1[C@H](O)Oc1c(O)cc(C(C)=O)c(O)c1-2 2356683678 BUNUUFFRCHJXCF-MRXNPFEDSA-N 334.280 1.771 10 1 EDCF O=[N+]([O-])C1=CN=C2NC(c3ccco3)=NN2[C@H]1c1ccc(O)cc1O 1911580353 FIXFYCWJSZNWPJ-ZDUSSCGKSA-N 341.283 1.487 10 1 EDCF CN(CCO)c1ccc(-c2nc3cc(S(=O)(=O)O)ccc3[nH]2)cc1 587193013 PDPAQXWUFNSWEB-UHFFFAOYSA-N 347.396 1.905 10 1 EDCF O=C(c1cc(O)c(O)c(O)c1)c1c[nH]c(-c2cc(O)c(O)c(O)c2)n1 64512135 VBRGGDCBITWNJM-UHFFFAOYSA-N 344.279 1.541 10 1 EDCF O=C1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@@H]1O 587358025 VJRAGZJVGSCJNP-FDQGKXFDSA-N 342.278 1.142 10 1 EDCF OCC=Cc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](CO)O2 2356380752 PPZYUSOIUGJLFB-QZTJIDSGSA-N 330.336 1.977 10 1 EDCF COc1cc(O)c(O)c2c1[C@@H](O)Oc1c(O)cc(C(C)=O)c(O)c1-2 2356683677 BUNUUFFRCHJXCF-INIZCTEOSA-N 334.280 1.771 10 1 EDCF COc1ccc([C@H]2Oc3c(O)c(O)cc(O)c3C(=O)[C@H]2OC)cc1O 2356499277 ZZSKSLQVGBEIMW-NVXWUHKLSA-N 348.307 1.849 10 1 EDCF CC(=O)N(C)C[C@@H]1Oc2ccc(N(C)C)cc2C(=O)N(C)C[C@H]1C 95660956 QFOLTJVRSOHZMF-PXAZEXFGSA-N 333.432 1.700 10 1 EDCF CN1CCc2cc(CNC(=O)[C@H]3CCC(=O)N(C4CC4)C3)ccc21 23478691 FWBJVRFRCUORDR-HNNXBMFYSA-N 327.428 1.696 10 1 EDCF O=C(/C=C\c1ccc(O)cc1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O 13351436 UUXSHXGLOWJTDV-VCDPDADVSA-N 343.335 1.629 10 1 EDCF endogenous,in-man COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3O)oc2c1 238745886 CVBNMWXECPZOLM-UHFFFAOYSA-N 332.264 1.997 10 1 EDCF CO[C@]1(c2ccc(O)c(O)c2)Oc2ccc(CCO)cc2O[C@H]1O 299852548 UMXZRJQQECOGMK-IAGOWNOFSA-N 334.324 1.222 10 1 EDCF CC[n+]1nn(-c2ccc(OC)cc2)c2c1C(=O)c1ccccc1C2=O 1857537125 SKCSGIIFXOGEIE-UHFFFAOYSA-N 334.355 1.964 10 1 EDCF Cc1cc2c(c(O)c1C(=O)O)C(=O)c1c(O)cc(O)c(O)c1C2=O 14760969 REDGYIBZSZFWKD-UHFFFAOYSA-N 330.248 1.291 10 1 EDCF biogenic,in-vitro O=C(C=Cc1ccc(O)c(O)c1)O[C@H](C(=O)O)c1ccc(O)c(O)c1 2356615565 GYCAFTUTGJKIAH-INIZCTEOSA-N 346.291 1.891 10 1 EDCF CCO[P@](=O)(O)[C@H](N[C@H](C(=O)O)[C@@H](C)O)c1ccccc1O 73277051 OWPKNAOSOJRVNB-ZHAHWJHGSA-N 333.277 1.036 10 1 EDCF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)C 95853838 WTLSFXRNHZPOMH-PMUMKWKESA-N 349.475 1.534 10 1 EDCF CCCn1c2nc(=O)n(C)c(=O)c-2cc2c1C(=O)C(=O)c1ccccc1-2 27859771 BMSVWZCQVBNAKU-UHFFFAOYSA-N 349.346 1.503 10 1 EDCF COc1cc(O)c2c(c1OC)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2=O 14436399 XFJMMACKKJLGRH-LSDHHAIUSA-N 348.307 1.498 10 1 EDCF biogenic O=C(CCc1cc(O)c(O)c(O)c1)NCc1ccc(C(=O)O)cc1 35269402 SLTJJPLPLNQLFV-UHFFFAOYSA-N 331.324 1.751 10 1 EDCF O=C(O)[C@H]1CCCN1/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 29127491 YEFXZTLNPAKBFI-NIRIDEOPSA-N 341.236 1.223 10 1 EDCF CCC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]2C(=O)c3cccc(O)c3C(=O)[C@H]12 2356596061 DFLGVVQWXYTGFU-ZJEJEWRYSA-N 330.336 1.887 10 1 EDCF Cc1c(O)c(O)c(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)CC2=O 238789199 ZXOFLKNBBIUJIN-JTQLQIEISA-N 334.280 1.935 10 1 EDCF OCC=CC1=C[C@@H]2O[C@H](CO)[C@@H](c3ccc(O)c(O)c3)O[C@H]2C=C1 2356540672 GHOBJNPVZWQNHI-WNRNVDISSA-N 332.352 1.329 10 1 EDCF [N-]=[N+]=NC[C@@H]1O[C@H](SC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O 299805759 BMYJMESNIZUJBU-BGXWVDSGSA-N 337.401 1.551 10 1 EDCF COc1ccc2c(c1)c(/C=C1\C(=O)NN=C1c1cnccn1)cn2C 36338802 BZFKNLSNFUPQQH-AUWJEWJLSA-N 333.351 1.894 10 1 EDCF COc1cc(-c2oc3cc(O)c(O)c(O)c3c(=O)c2O)ccc1O 14647277 APUSTZNOWHEAEP-UHFFFAOYSA-N 332.264 1.997 10 1 EDCF biogenic COc1cc(Br)cc([C@H]2NC[C@@H](C(=O)O)S2)c1O 169699717 PAZDIYSQBDEGKJ-WPRPVWTQSA-N 334.191 1.952 10 1 EDCF CCC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]2C(=O)c3cccc(O)c3C(=O)[C@@H]12 2356596060 DFLGVVQWXYTGFU-ZGUYRLEZSA-N 330.336 1.887 10 1 EDCF COc1ccc(N2NC(=O)/C(=C\c3cc(O)cc(O)c3)C2=O)cc1 40938100 USLOYQSLQVORJS-OVCLIPMQSA-N 326.308 1.568 10 1 EDCF COc1c(O)c(OC)c2c(c1OC)C(=O)c1cccc(O)c1C2=O 14639480 MGRHBGCZDYUXJH-UHFFFAOYSA-N 330.292 1.899 10 1 EDCF in-vitro [N-]=[N+]=NC[C@H]1O[C@H](SC/C=C/c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 169337185 BMYJMESNIZUJBU-OTTBBPIQSA-N 337.401 1.551 10 1 EDCF COC(=O)[C@@]12CSC[C@]1(C(=O)OC)N[C@@H](c1ccccc1O)C2 31872593 NRVMNSATJPNWOR-HFBAOOFYSA-N 337.397 1.245 10 1 EDCF CCOC(=O)c1c[nH]c(C(=O)C=[N+]=[N-])c1[C@H]1CCN(CC)C1=S 73241010 WFSPLTJNLUDLDL-SECBINFHSA-N 334.401 1.811 10 1 EDCF O=C(NCCN1CCCC1)c1cc2c(o1)C(=O)c1ccccc1C2=O 1857612843 BTXKVJZELAPQBZ-UHFFFAOYSA-N 338.363 1.881 10 1 EDCF CC[C@@]1(O)C(=O)NCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 27753806 BADYCAWLXKLLMB-FQEVSTJZSA-N 347.374 1.653 10 1 EDCF COc1cc2nc(-c3cc(NS(C)(=O)=O)ccc3O)[nH]c2cn1 586947686 AKJAEWVYUMOKJY-UHFFFAOYSA-N 334.357 1.711 10 1 EDCF O=c1cccccc1N1CCN(CCc2ccc(O)c(O)c2)CC1 29561217 UUGUECZFUSLDFG-UHFFFAOYSA-N 326.396 1.823 10 1 EDCF O=C1c2c(O)cc(O)cc2O[C@@]12OCc1cc(O)c(O)cc1[C@@H]2O 59775300 AZXDUXHNBXWISJ-GOEBONIOSA-N 332.264 1.044 10 1 EDCF Cc1[nH]cnc1CSCCNC1=NS(=O)(=O)c2cscc21 29244117 JORJBTNXKCHQAC-UHFFFAOYSA-N 342.471 1.752 10 1 EDCF O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)[C@H](CCO)CO1 6091285 PTHBKNSHSCMKBV-SSDOTTSWSA-N 342.303 1.437 10 1 EDCF biogenic CCN1CCN(C(=O)c2cc3c(o2)C(=O)c2ccccc2C3=O)CC1 1857543101 FZQLWWKYJZWYIK-UHFFFAOYSA-N 338.363 1.833 10 1 EDCF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccccc3O)[C@H]2O)n1 2356499784 KHSUJMARLWXQIT-ICUGJSFKSA-N 345.399 1.021 10 1 EDCF COC(=O)C/C=C(\C)CCc1c(O)cc2c(c1O)CN(CCO)C2=O 299862882 KGNZYULDBJKXGC-NYYWCZLTSA-N 349.383 1.488 10 1 EDCF Cc1oc2c(c1C(=O)OCCCCO)C(=O)c1ncccc1C2=O 1857631347 FKCSERSCXLKOJW-UHFFFAOYSA-N 329.308 1.688 10 1 EDCF CN(C)C(=O)c1cccc(/N=c2\c(O)c(O)\c2=N/C(C)(C)C)c1O 36143785 ITMVRNAVFXMQQQ-ZAORYEFMSA-N 331.372 1.312 10 1 EDCF COC(OC)[C@]1(O)COc2cc(O)ccc2-c2cc(O)c(O)cc2C1 34165789 NARGLQUVKLLOJU-GOSISDBHSA-N 348.351 1.755 10 1 EDCF biogenic,in-vitro CN1C[C@@H](C(=O)OCCO)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21 40676554 KZQKCTXYGGRARK-YSVLISHTSA-N 328.412 1.674 10 1 EDCF NS(=O)(=O)Oc1ccc2c(c1)O[C@@H]1C(=O)c3ccccc3C(=O)[C@@H]21 473135496 ISYWXVNPBJSKBL-CJNGLKHVSA-N 345.332 1.193 10 1 EDCF O=C(C=Cc1ccc(O)c(O)c1)O[C@@H](C(=O)O)c1ccc(O)c(O)c1 2356615566 GYCAFTUTGJKIAH-MRXNPFEDSA-N 346.291 1.891 10 1 EDCF C[C@]12CC[C@]3(O)C[C@@]1(CC[C@H]1[C@@]24CCC[C@@]1(C)C(=O)O4)C(=O)C3=O 96888318 ATVFZHLQWLBPLP-GRLCQKIFSA-N 332.396 1.942 10 1 EDCF O=[N+]([O-])c1ccc2[nH]c(O)c(/N=N\[C@H]3CS(=O)(=O)C[C@@H]3O)c2c1 13637871 SQJIPBQHZMBRRY-VDCVJNMNSA-N 340.317 1.023 10 1 EDCF CN(C)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O 27209293 DWCZGULFVVIGBU-UHFFFAOYSA-N 340.426 1.394 10 1 EDCF COc1cc(/C=C2\C(=O)N(c3nnn[nH]3)N=C2C)cc(Cl)c1OC 26441044 KGXXWSYHMXIUDE-WTKPLQERSA-N 348.750 1.676 10 1 EDCF COc1cc(O)cc2c1C(=O)[C@H](O)[C@H](c1cc(O)c(O)c(O)c1)O2 2356444190 OAVCGVSJTQIJAZ-HOTGVXAUSA-N 334.280 1.195 10 1 EDCF COCCOCCOc1ccc(/C=C2\C(=O)NC(=O)N=C2O)cc1 45291138 UITURPDFKUCROB-UHFFFAOYSA-N 334.328 1.318 10 1 EDCF CNC[C@@H]1Oc2ccc(N(C)C)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C 95853467 WYKJOBISBUCKND-IYOUNJFTSA-N 349.475 1.121 10 1 EDCF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)C 95852525 WTLSFXRNHZPOMH-DEYYWGMASA-N 349.475 1.534 10 1 EDCF Cc1c(O)ccc2c1[C@@](C)(c1c(O)cc(O)cc1O)N[C@H](C(=O)O)C2 963547553 BWAWNGZJNNYFMZ-VOJFVSQTSA-N 345.351 1.680 10 1 EDCF COc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](N=[N+]=[N-])[C@@H](CO)O1 45338053 DDSUYRIIBCMWCN-RRKCRQDMSA-N 325.716 1.447 10 1 EDCF COc1cc(O)c2c(c1)C(=O)c1cc(C[C@H](C)O)cc(O)c1C2=O 14819812 YAPGYRNJMRQZTJ-QMMMGPOBSA-N 328.320 1.805 10 1 EDCF biogenic O=C(NC[C@@H]1OC[C@@H](NCc2ccccc2O)[C@H]1O)c1ccccc1 2356311560 CHXPGTYUMAFSIP-BPQIPLTHSA-N 342.395 1.040 10 1 EDCF CCCN1CCN(CCC(=O)c2ccc(O)c(O)c2[N+](=O)[O-])CC1 13677693 ASMPQUYNEKVDBD-UHFFFAOYSA-N 337.376 1.606 10 1 EDCF COc1cc(Br)cc([C@@H]2NC[C@@H](C(=O)O)S2)c1O 169699716 PAZDIYSQBDEGKJ-WCBMZHEXSA-N 334.191 1.952 10 1 EDCF CO[C@H](C)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O 13307119 YUVCACNTQJHROF-ZCFIWIBFSA-N 330.292 1.992 10 1 EDCF biogenic NS(=O)(=O)Oc1ccc2c(c1)O[C@H]1C(=O)c3ccccc3C(=O)[C@@H]21 473135497 ISYWXVNPBJSKBL-CZUORRHYSA-N 345.332 1.193 10 1 EDCF Cc1cnc(C)c(O)c1CN[C@H](Cc1ccc(O)c(O)c1)C(=O)O 169333290 UPDWLJNMTZMHFX-CYBMUJFWSA-N 332.356 1.601 10 1 EDCF CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)CN=[N+]=[N-])CC12CC2 1857769620 XHYWZSFCPCGCCZ-NSHDSACASA-N 326.364 1.695 10 1 EDCF CS(=O)(=O)Nc1ccc(O)c(-c2nc3ccc(C(N)=O)cc3[nH]2)c1 586949032 XSYQEYPSJGNAOG-UHFFFAOYSA-N 346.368 1.406 10 1 EDCF [N-]=[N+]=NC[C@H]1O[C@@H](SC/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O 27845940 BMYJMESNIZUJBU-IZPUYBDOSA-N 337.401 1.551 10 1 EDCF NCC(=O)Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)CC2=O 2356329709 KUJPZLXEPPAGJG-CQSZACIVSA-N 345.307 1.374 10 1 EDCF O=C(C=Cc1ccc(O)cc1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O 2356445959 UUXSHXGLOWJTDV-AWEZNQCLSA-N 343.335 1.629 10 1 EDCF [N-]=[N+]=NCCN1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O 72175469 DUCIVJCEHKHZGK-CYBMUJFWSA-N 329.316 1.744 10 1 EDCF CC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)O)O[C@H]1CNc1ccccc1 95585392 JXPMHYDGECXWAU-FPMFFAJLSA-N 331.332 1.649 10 1 EDCF CC(C)Oc1nc(N)nc2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c12 96933052 JBDXOYAMOPEZDI-DJLDLDEBSA-N 334.340 1.154 10 1 EDCF CCOC(=O)CN1C=C(CO)/C(=C\N=Nc2ncccn2)C(O)=C1C 377449385 VGZXMBZPQAPHIL-RAMHYHLYSA-N 345.359 1.989 10 1 EDCF CS(=O)(=O)Nc1ccc(O)c(-c2nc3cncc([N+](=O)[O-])c3[nH]2)c1 586948696 SMJASJDBRHOPBP-UHFFFAOYSA-N 349.328 1.610 10 1 EDCF O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)[C@H]2C=CO[C@@H]2O1 5372226 SJNDYXPJRUTLNW-LWESTGQBSA-N 338.271 1.925 10 1 EDCF biogenic O=C(CO/N=[N+](\[O-])N1CCCC1)N1CCN(c2ccccc2)CC1 40835412 RHYPTXMJJJVQJK-FXBPSFAMSA-N 333.392 1.240 10 1 EDCF Cc1cc2c(c(O)c1C(=O)O)C(=O)c1c(O)c(O)cc(O)c1C2=O 238742120 BWVZPSTWZJLIIF-UHFFFAOYSA-N 330.248 1.291 10 1 EDCF O=C(C=Cc1cc(O)c(O)c(O)c1)Nc1c(O)cc(O)cc1C(=O)O 2356383027 WNDHDBUHIGJREL-UHFFFAOYSA-N 347.279 1.565 10 1 EDCF O=c1c(O)c(/C=C\CO)ccc2c(/C=C\CO)c(O)c(O)c(O)c12 213100929 VWFRIRTWXNOGIL-CCAGOZQPSA-N 332.308 1.033 10 1 EDCF Cc1cncc2cccc(S(=O)(=O)N[C@H]3CN[C@H](CN=[N+]=[N-])C3)c12 95755424 LHHCUCGNIUOWRT-QWHCGFSZSA-N 346.416 1.862 10 1 EDCF CCO[P@](=O)(O)[C@@H](N[C@H](C(=O)O)[C@@H](C)O)c1ccccc1O 73277055 OWPKNAOSOJRVNB-JFUSQASVSA-N 333.277 1.036 10 1 EDCF CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2)CC1 40860413 WIQDVMADBTVXSF-JXAWBTAJSA-N 339.308 1.540 10 1 EDCF COc1cc2c(c(O)c1O)C(=O)[C@H]1C(O)=C(C(=O)O)C(C)=C[C@H]1C2=O 2356716991 CYFUYGCMUSACBF-LHLIQPBNSA-N 346.291 1.574 10 1 EDCF C[C@]1(O)CC(=O)c2c(ccc3c2C(=O)c2c(O)ccc(O)c2C3=O)C1 38342857 DAQAFYNXKLSVKU-LJQANCHMSA-N 338.315 1.753 10 1 EDCF O=c1c(O)c(/C=C/CO)ccc2c(/C=C\CO)c(O)c(O)c(O)c12 213100989 VWFRIRTWXNOGIL-TZFCGSKZSA-N 332.308 1.033 10 1 EDCF OCC=Cc1ccc2c(c1)O[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O2 2356476991 NKYXNCKZTCGVJJ-ROUUACIJSA-N 330.336 1.977 10 1 EDCF C[C@@H]1CC(=O)[C@H]2C[C@@]1(O)[C@]2(C)COC(=O)c1cc(O)c(O)c(O)c1 2356698544 BCWBVYONIOEKQB-GFXHNYIISA-N 336.340 1.326 10 1 EDCF O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1CCc1nn[nH]n1 1857759439 VCLGPNZQVXOTND-POHAHGRESA-N 349.397 1.055 10 1 EDCF C[C@]1(Cl)C(=O)N=C(O)N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)[C@H]1N=[N+]=[N-] 27429141 WXLBTVDTGAHQTI-DUXGTMBRSA-N 344.719 1.163 10 1 EDCF CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](NCc2ccccc2O)[C@@H]1O 2356305566 ODLYOTISWVXGFR-KMFMINBZSA-N 336.432 1.163 10 1 EDCF C[C@]1(O)CC2=C[C@@H]3C(=O)c4cccc(O)c4C(=O)[C@@H]3C(O)=C2[C@@H](O)C1 2356827207 HOFIQBJGORHOCJ-JCTLKHEBSA-N 342.347 1.661 10 1 EDCF [N-]=[N+]=NCCOc1nc(N)c2nc(O)n(Cc3ccccc3)c2n1 40405624 NLYPHSZTVVQRSK-UHFFFAOYSA-N 326.320 1.852 10 1 EDCF CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](NCc2ccccc2O)[C@H]1O 2356305568 ODLYOTISWVXGFR-UKPHBRMFSA-N 336.432 1.163 10 1 EDCF O=C(/C=C\c1ccc(O)cc1)N[C@H](Cc1ccc(O)c(O)c1)C(=O)O 13351444 UUXSHXGLOWJTDV-SMGNDMQFSA-N 343.335 1.629 10 1 EDCF endogenous,in-man CCOC(=O)CN1C=C(CO)C(=CN=Nc2ncccn2)C(O)=C1C 1857536587 VGZXMBZPQAPHIL-UHFFFAOYSA-N 345.359 1.989 10 1 EDCF OC1=C(c2ccc(O)c(O)c2O)[C@@H](O)c2cc3c(cc2O1)OCO3 2356662240 IPQKKNLEQHEZTA-ZDUSSCGKSA-N 332.264 1.885 10 1 EDCF O=C(O)C[C@@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O 14643207 SBSHGFDVQPIUCS-XQJGPMGFSA-N 348.307 1.562 10 1 EDCF biogenic CN(CCO)c1ccc(-c2nc3cc(-n4cnnn4)ccc3[nH]2)cc1 587192929 KYMIMXVYYDZTKP-UHFFFAOYSA-N 335.371 1.634 10 1 EDCF COc1cc(O)c2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)oc2c1O 1772614099 DJNYDDLRXRGMFF-UHFFFAOYSA-N 348.263 1.702 10 1 EDCF C[C@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@@H]2N(C)C1 2356331985 XUKAVPATXGYVKJ-DFHBCGBQSA-N 339.439 1.545 10 1 EDCF O=C(NCCCNC[C@H](O)c1ccc(O)c(O)c1)Nc1ccccc1 27718233 DVTUVRGUSHJAOU-KRWDZBQOSA-N 345.399 1.933 10 1 EDCF Cc1cc(C)c2c(c1O)[C@@H](NC(=O)CN1CCN(C)CC1)C(C)(C)C2 26165763 SCZIOCQBSKCFCW-LJQANCHMSA-N 345.487 1.996 10 1 EDCF CCC[C@H]1O[C@@H](CC(=O)O)C[C@@]23O[C@]12C(=O)c1c(O)cccc1C3=O 100306843 RJPAAOHQLUUTRQ-RLBIWZRQSA-N 346.335 1.711 10 1 EDCF in-vitro C[C@H](c1cc2c(o1)C(=O)c1ccccc1C2=O)N(CCO)CCO 1857651127 WKEPEVHVFBMKAH-LLVKDONJSA-N 329.352 1.403 10 1 EDCF COC(=O)CS[C@H]1CC(=O)C(=O)CCCCC[C@@H](C)OC1=O 2356324255 IAINGATVBJNKPB-MFKMUULPSA-N 330.402 1.685 10 1 EDCF CS(=O)(=O)Nc1ccc(O)c(-c2nc3ccc(CO)cc3[nH]2)c1 586948598 PJVJFHVPZNSBPH-UHFFFAOYSA-N 333.369 1.799 10 1 EDCF CC(=O)N[C@@H]1[C@@H](N=[N+]=[N-])C=C(C(=O)O)O[C@H]1CNNc1ccccc1 95581994 FWZSENUFOYMLNV-FPMFFAJLSA-N 346.347 1.154 10 1 EDCF COc1cc(C[C@H](CO)[C@H](CO)Cc2ccc(O)c(O)c2)ccc1O 14694408 GCAVYPNOOWBODM-LSDHHAIUSA-N 348.395 1.814 10 1 EDCF biogenic,in-vitro O=C1c2c(ccc(O)c2O)CN1N1C(=O)c2ccc(F)cc2C1=O 28967028 GMHUAXXTPRAZRO-UHFFFAOYSA-N 328.255 1.404 10 1 EDCF O=[N+]([O-])C1=CN=C2NC(c3ccco3)=NN2[C@@H]1c1ccc(O)c(O)c1 1911586524 VZGDYOBUHWSWDJ-CYBMUJFWSA-N 341.283 1.487 10 1 EDCF CCCCNC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OC)cc2c1 206401468 QYCRKBYKUXRNHR-UHFFFAOYSA-N 333.340 1.855 10 1 EDCF OC/C=C\c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](CO)O2 14557570 PPZYUSOIUGJLFB-MCXKQELZSA-N 330.336 1.977 10 1 EDCF endogenous,in-man C[C@@H](O)Cc1cc(O)c2c(c1)C(=O)c1c(O)c(O)cc(O)c1C2=O 2356797328 NUIDZLWUURJBON-ZCFIWIBFSA-N 330.292 1.208 10 1 EDCF CCOC(=O)c1c2c(n3cccc(O)c13)C(=O)c1ncccc1C2=O 40847952 AADIWHCDMSTHMU-UHFFFAOYSA-N 336.303 1.992 10 1 EDCF CCCNc1nc(N)nc2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c12 96933215 XZVWKNSHNKDUAM-DJLDLDEBSA-N 333.356 1.189 10 1 EDCF CN(C)C(=O)Cc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587196583 ADLNJNYVQUONEF-UHFFFAOYSA-N 333.347 1.969 10 1 EDCF OCCCc1cc(O)c2c(c1)[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O2 1645381 MMWDINBTQPXVFL-DYVFJYSZSA-N 332.352 1.938 10 1 EDCF O=c1ccc2c3c(c(O)cc2o1)C[C@H](O)[C@H](c1ccc(O)c(O)c1)O3 14654185 JXVQELAURPRTFD-YOEHRIQHSA-N 342.303 1.947 10 1 EDCF biogenic O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)c1ccc(O)c(O)c1 238759212 GYCAFTUTGJKIAH-BAXHPOPBSA-N 346.291 1.891 10 1 EDCF O=C1C2=N[C@@H]3C[C@@]45C[C@@H]([C@H](O)C=C4S3)N3CCc4c[nH]c1c4C3=C25 377836319 ZTPHWMRCXGOIFZ-TYXXPEHOSA-N 337.404 1.715 10 1 EDCF COc1ccc2c(c1OC)=CN1CCc3cc(O)c(O)cc3[C@H]1C=2 2356809607 ARNAPRDRGOKZFR-OAHLLOKOSA-N 325.364 1.247 10 1 EDCF COc1c(O)c(O)c2c(=O)oc3c4c(cc5c(=O)oc1c2c35)OCO4 15216488 PTFVTLJMXFJEBC-UHFFFAOYSA-N 344.231 1.639 10 1 EDCF biogenic,in-vitro OCCCc1cc(O)c2c(c1)[C@@H](CO)[C@@H](c1ccc(O)c(O)c1)O2 1645382 MMWDINBTQPXVFL-CXAGYDPISA-N 332.352 1.938 10 1 EDCF COc1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)c(OC)c1 3814909 AVMATARNDBSZRC-UHFFFAOYSA-N 340.387 1.843 10 1 EDCF COc1cccc2c1C(=O)c1c(OC)cc(CNCCO)cc1C2=O 29335774 GIVQVQSGDSHCDY-UHFFFAOYSA-N 341.363 1.561 10 1 EDCF COc1cc(O)c2c(c1O)C(=O)c1c(O)c(C)c(O)c(O)c1C2=O 14437950 XSYBHZFIOPRFDQ-UHFFFAOYSA-N 332.264 1.307 10 1 EDCF biogenic CC(=O)N[C@H]1Oc2cc(CCO)ccc2O[C@@H]1c1ccc(O)c(O)c1 299852662 VXTWZRJKBHVDPR-MSOLQXFVSA-N 345.351 1.607 10 1 EDCF COC(=O)c1cc(O)c(O)c2oc3c(c(=O)c12)[C@@H](OC)O[C@H](C)C3 2356789683 DPBBEUPRGHXBOR-KXHHVGMCSA-N 336.296 1.597 10 1 EDCF OCCN(CCO)c1ccc([C@H]2NCCc3ccc(O)cc32)cc1 963343810 WWHXBTPUDDHJJS-LJQANCHMSA-N 328.412 1.418 10 1 EDCF CCOc1ccc([C@@H]2CC(=O)NC(NC(=O)c3cccnc3)=N2)cc1 6870346 MIKVPFBQPXIWPJ-HNNXBMFYSA-N 338.367 1.827 10 1 EDCF O=C(O[C@H]1COc2cc(O)cc(O)c2C1)c1ccc(O)c(O)c1O 26673947 RVRYIACZCYIFON-MRVPVSSYSA-N 334.280 1.375 10 1 EDCF COc1cc([C@@H]2c3cc(O)c(O)cc3C[C@@H](CO)[C@@H]2CO)ccc1O 504478900 PGDXMXMJDYPCRB-PTAUBWNISA-N 346.379 1.717 10 1 EDCF biogenic CCCCCn1c(=O)c(C)cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c1=O 29340827 PIAXFOSTEMNWSU-UPJWGTAASA-N 337.380 1.467 10 1 EDCF Nc1ccc(CNC(=O)[C@@H]2Cn3c(cc4ccccc43)C(=O)N2)cc1 1772638080 KCDSESGWLMDEMZ-HNNXBMFYSA-N 334.379 1.652 10 1 EDCF OCC=Cc1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](CO)O2 2356380751 PPZYUSOIUGJLFB-MSOLQXFVSA-N 330.336 1.977 10 1 EDCF O=C(O)/C(=C/c1ccc(O)c(O)c1)c1cc(O)c(O)cc1C(=O)O 96921735 YTBJBAKVIKEZBR-YCRREMRBSA-N 332.264 1.832 10 1 EDCF COC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1 31160995 XMWQFDURKXLKMP-UHFFFAOYSA-N 336.252 1.220 10 1 EDCF biogenic O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)[C@@H](CCO)CO1 6091290 PTHBKNSHSCMKBV-ZETCQYMHSA-N 342.303 1.437 10 1 EDCF biogenic CNC(=O)OCc1cc2c(c3c1[C@H]1N[C@H]1C3)C(=O)c1ccccc1C2=O 26715947 NEFOJDBXUULDPX-YOEHRIQHSA-N 348.358 1.887 10 1 EDCF O=CN1CCN(c2ccc(/C=C3\C(=O)Nc4ncccc43)cc2)CC1 299836490 NKKFKJIXNHQHOV-ATVHPVEESA-N 334.379 1.853 10 1 EDCF CN(C)/N=N\c1ccc(S(=O)(=O)N2CCS[C@@H]2C(=O)O)cc1 101443932 BOKFUMHVBUFNFF-LYZGCBJASA-N 344.418 1.395 10 1 EDCF CCO[C@]1(c2ccc(O)c(O)c2)Oc2ccc(CCO)cc2O[C@@H]1O 299852666 VXWXVVWPSQAFLR-ZWKOTPCHSA-N 348.351 1.612 10 1 EDCF COC(=O)CS[C@@H]1CC(=O)C(=O)CCCCC[C@H](C)OC1=O 2356324254 IAINGATVBJNKPB-GXFFZTMASA-N 330.402 1.685 10 1 EDCF CCO[C@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)N=C(O)[C@@]1(C)Cl 17221568 OINZMZHAOLGEAL-OXTZWUETSA-N 347.759 1.525 10 1 EDCF CCN(CC)/[N+]([O-])=N/OCOC(=O)c1ccccc1OC(C)=O 36380527 NTRHSGRYIPSMLJ-ICFOKQHNSA-N 325.321 1.877 10 1 EDCF O=C1CC(=O)C(=O)C(c2c[nH]c3ccc(Br)cc23)C1=O 169717675 HWCKSSDGOICTAP-UHFFFAOYSA-N 334.125 1.694 10 1 EDCF O=C1C[C@H](c2c(O)cc(/C=C/c3ccc(O)c(O)c3)oc2=O)CN1 96917620 SGUHXUXBJFGRPH-GXTWCOJYSA-N 329.308 1.531 10 1 EDCF CC(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 66262660 CIIQJQVSSOFPFE-NVXWUHKLSA-N 348.307 1.823 10 1 EDCF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@H]1CN(C)C 95662920 WTLSFXRNHZPOMH-IYOUNJFTSA-N 349.475 1.534 10 1 EDCF CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(OC)cc1 169333998 SCSKQEXESAUGAK-UHFFFAOYSA-N 325.376 1.619 10 1 EDCF COC(=O)[C@@H]1[C@@H](OC(=O)Nc2ccc(N)cc2)C[C@H]2CC[C@H]1N2C 100655130 CYBZNQQOIMXQCO-KBXIAJHMSA-N 333.388 1.842 10 1 EDCF COc1cc(O)cc2oc(-c3cc(O)c(O)c(O)c3)c(O)c(=O)c12 14647044 DDVGNSDGGWHPQZ-UHFFFAOYSA-N 332.264 1.997 10 1 EDCF biogenic,in-vitro CCOC(=O)[C@H]1[C@H](c2ccccc2O)NC(=O)N[C@@]1(O)C(F)(F)F 2701375 DMBBIGPNGBWBPX-NRUUGDAUSA-N 348.277 1.176 10 1 EDCF CCOc1ccc([C@H]2CC(=O)NC(NC(=O)c3cccnc3)=N2)cc1 6870378 MIKVPFBQPXIWPJ-OAHLLOKOSA-N 338.367 1.827 10 1 EDCF O=[N+]([O-])c1ccc2[nH]c(O)c(N=N[C@@H]3CS(=O)(=O)C[C@H]3O)c2c1 254035993 SQJIPBQHZMBRRY-NXEZZACHSA-N 340.317 1.023 10 1 EDCF O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)c(O)c(O)c12 15271738 IVVIBMKOLWEERH-UHFFFAOYSA-N 334.236 1.399 10 1 EDCF endogenous,in-man C[C@]1(O)CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)[C@H]1O 34432930 DEZAYIZEKGKNAC-MOPGFXCFSA-N 338.315 1.538 10 1 EDCF biogenic O=C1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@H]1O 587358032 VJRAGZJVGSCJNP-QANKJYHBSA-N 342.278 1.142 10 1 EDCF Cc1cc2c(cc1O)[C@](C)(c1cc(O)ccc1O)N[C@H](C(=O)O)C2 963492932 UJVBVQYJKACFML-KBXCAEBGSA-N 329.352 1.974 10 1 EDCF CN1C[C@@H](C(=O)OCCO)C[C@H]2c3cccc4c3c(cn4C)C[C@H]21 40676552 KZQKCTXYGGRARK-JLJPHGGASA-N 328.412 1.674 10 1 EDCF COc1c(O)c(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1O 32286977 NTSSJRYAMLGBMZ-UHFFFAOYSA-N 332.264 1.997 10 1 EDCF biogenic C[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccc(O)c([C@H](C)NCC(=O)O)c21 2356414269 IIUWIOFAHFMFDU-LAEOZQHASA-N 347.371 1.269 10 1 EDCF COc1cc2c(c(O)c1O)C(=O)[C@@H]1C(O)=C(C(=O)O)C(C)=C[C@H]1C2=O 2356716990 CYFUYGCMUSACBF-LDWIPMOCSA-N 346.291 1.574 10 1 EDCF CC(=O)N(C)C[C@@H]1Oc2ccc(N(C)C)cc2CC(=O)N(C)C[C@H]1C 95661969 YANKFWHGSSKFMH-ACJLOTCBSA-N 347.459 1.629 10 1 EDCF O=c1[nH]c2ccc(-c3cc(=O)c4ccc(O)c(O)c4o3)cc2[nH]c1=O 13586400 ROFQIEREGDWALG-UHFFFAOYSA-N 338.275 1.401 10 1 EDCF CN1CCN(C(=O)c2cc3c(s2)C(=O)c2sccc2C3=O)CC1 28893902 DXMHSKQUHDALJN-UHFFFAOYSA-N 346.433 1.973 10 1 EDCF O=C(OCCO)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O 84670664 GYCKWITZQUPYBH-UHFFFAOYSA-N 328.276 1.022 10 1 EDCF COc1c(C)cc2c(c1O)C(=O)c1c(cc(O)c(OC)c1O)C2=O 1857572862 DRYGOVWSWIXJID-UHFFFAOYSA-N 330.292 1.904 10 1 EDCF COc1cc2c(c(O)c1O)C(=O)c1c(cc(C)c(C(=O)O)c1O)C2=O 14760972 OTSOZQYFRAQJFG-UHFFFAOYSA-N 344.275 1.594 10 1 EDCF biogenic O=C1C[C@@H](c2c(O)cc(/C=C/c3ccc(O)c(O)c3)oc2=O)CN1 96917619 SGUHXUXBJFGRPH-UDIQPFLZSA-N 329.308 1.531 10 1 EDCF C[C@]1(Cl)C(=O)N=C(O)N([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)[C@@H]1N=[N+]=[N-] 17214525 WXLBTVDTGAHQTI-VVZZIWFOSA-N 344.719 1.163 10 1 EDCF O=C1c2ccsc2C(=O)c2c(NCCO)ccc(NCCO)c21 26579296 AZCSVEUBFZYWNM-UHFFFAOYSA-N 332.381 1.332 10 1 EDCF COc1cncc2nc(-c3cc(NS(C)(=O)=O)ccc3O)[nH]c12 586947748 DNJJBTBUMVVGGK-UHFFFAOYSA-N 334.357 1.711 10 1 EDCF COc1cc(O)c2c(c1)OC(=O)[C@@]1(Cc3cc4c(cc31)OCO4)C2=O 2356607342 HBERXWJWSCBJEV-GOSISDBHSA-N 340.287 1.725 10 1 EDCF O=C1c2cccc(O)c2C(=O)c2c(O)cc(CNCCCO)cc21 29342689 PMKFELFILLXAEU-UHFFFAOYSA-N 327.336 1.345 10 1 EDCF O=C(NC[C@@H]1OC[C@@H](NCc2ccccc2O)[C@H]1O)c1cccs1 2356287530 LDHGTVMZCIYIQP-IVMMDQJWSA-N 348.424 1.102 10 1 EDCF O=C(O)C[C@H]1C(=O)[C@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 2356837400 LJWMNTOBSFPHMN-XLFHBGCDSA-N 346.291 1.770 10 1 EDCF O=C1C[C@@H]2c3c(cc(O)cc3O[C@H](c3ccc(O)c(O)c3)[C@@H]2O)O1 15148232 CWTCSQCPFXJPDL-XQJGPMGFSA-N 330.292 1.691 10 1 EDCF biogenic O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2c(O)c(O)cc(O)c12 15271652 ZPFXBGIJKDANBP-UHFFFAOYSA-N 334.236 1.399 10 1 EDCF biogenic O=C(O)[C@]1(Cc2ccc(O)c(O)c2)NCCc2cc(O)c(O)cc21 27722904 WFSIJSYETMGYCQ-QGZVFWFLSA-N 331.324 1.177 10 1 EDCF NC1=C2C(=O)N(Cc3ccc(N)cc3)C(=O)C[C@@H]2c2ccccc2O1 206392339 RLTDDOXWJXROCK-CQSZACIVSA-N 335.363 1.874 10 3 EDCF Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccccc3O)[C@@H]2O)n1 2356499780 KHSUJMARLWXQIT-FPSMNIFISA-N 345.399 1.021 10 1 EDCF O=C1O[C@@H](C(=O)O)[C@H](c2ccc(O)c(O)c2)C1=Cc1ccc(O)cc1 2356388335 ARPWMKRUUOTSGU-HZPDHXFCSA-N 342.303 1.981 10 1 EDCF [N-]=[N+]=NCCN1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O 72175470 DUCIVJCEHKHZGK-ZDUSSCGKSA-N 329.316 1.744 10 1 EDCF C[C@@H]1CC(=O)[C@H]2C[C@]1(O)[C@]2(C)COC(=O)c1cc(O)c(O)c(O)c1 49089629 BCWBVYONIOEKQB-ONJWJPMTSA-N 336.340 1.326 10 1 EDCF Nc1nc(-c2ccc(O)c(O)c2)cn2c(=O)n(-c3ccccc3)nc12 1857586797 SBZNVVOMIFOEIH-UHFFFAOYSA-N 335.323 1.541 10 1 EDCF C[n+]1c2ccccc2c(N[C@H](CCC(N)=O)C(=O)O)c2ccccc21 5884095 AGHKUORAGMYTNI-CQSZACIVSA-O 338.387 1.948 10 1 EDCF C=c1[nH]n(-c2ccccn2)c(=O)/c1=C\c1ccc(N(CC)CC)cc1 169725915 VUIPNMMLSDSWLK-JXAWBTAJSA-N 334.423 1.646 10 1 EDCF CCCNC(=O)C[C@H]1C[C@@H]2c3cc(N(C)C)ccc3O[C@@H]2[C@@H](CO)O1 95900371 OCZIBHZIBGZVHV-VWMOJTHMSA-N 348.443 1.663 10 1 EDCF O=C(NC[C@@H]1OC[C@H](NCc2ccccc2O)[C@@H]1O)c1cccs1 2356287531 LDHGTVMZCIYIQP-NOLJZWGESA-N 348.424 1.102 10 1 EDCF CC(C)NC(=O)OCc1cnc2c(c1)C(=O)c1cccnc1C2=O 7456 KXKUQHADQCKIQT-UHFFFAOYSA-N 325.324 1.887 10 1 EDCF CC=Cc1cc2c(c(=O)o1)-c1c(O)c(O)c(OC)c(C=O)c1[C@@H](O)O2 2356441607 YLBKRHCXWXNKBF-INIZCTEOSA-N 346.291 1.956 10 1 EDCF CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](NCc3ccc(N(C)C)cc3)CO[C@H]12 3841828 PFRKDGOAMGZRIS-YLFCFFPRSA-N 349.431 1.123 10 1 EDCF biogenic CCOC(=O)c1c2c(n3cccc(N)c13)C(=O)c1ncccc1C2=O 40862020 QXGGSHDCPFZUAX-UHFFFAOYSA-N 335.319 1.869 10 1 EDCF O=C1c2ccccc2-c2ncnc3ccc(NCCNCCO)c1c23 13589935 VMWVJPXQIMZLJG-UHFFFAOYSA-N 334.379 1.835 10 1 EDCF O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc3c(c2)OCO3)o1 169311259 WGEYBHFHUSJOKS-UHFFFAOYSA-N 342.332 1.590 10 1 EDCF C=C1C(=O)OC2=C1[C@@H](OC(C)=O)C[C@@](C)(OC)[C@H]1CC[C@](C)(O)[C@H]21 238751310 FWNOTLJLCBVTDX-VCMWWZGJSA-N 336.384 1.871 10 1 EDCF Cc1ccc(C)n1-c1cc(C(=O)O)ccc1C(=O)NS(C)(=O)=O 221053609 GYMKRRPZHDOIEE-UHFFFAOYSA-N 336.369 1.482 10 1 EDCF CO[C@@H](C)c1c(O)cc2c(c1O)C(=O)c1c(cc(O)c(O)c1O)C2=O 14645651 VNAWZSWHDQAJAB-YFKPBYRVSA-N 346.291 1.697 10 1 EDCF biogenic OC/C=C/C1=C[C@H]2O[C@@H](CO)[C@H](c3ccc(O)c(O)c3)O[C@H]2C=C1 70454367 GHOBJNPVZWQNHI-YHZFGCHVSA-N 332.352 1.329 10 1 EDCF biogenic,in-vitro [N-]=[N+]=NC[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O 2178320057 CPRSHHRPDGVMDD-IBEHDNSVSA-N 331.328 1.337 10 1 EDCF CNS(=O)(=O)NCc1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 586942512 LUDKJAMJPCGDSX-UHFFFAOYSA-N 347.400 1.491 10 1 EDCF COc1cc(O)c2c(c1O)C(=O)c1ccc(O)c(C(C)=O)c1C2=O 231235835 KHIDSVRMJAZIPI-UHFFFAOYSA-N 328.276 1.790 10 1 EDCF OC/C=C\c1ccc2c(c1)O[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O2 13312776 NKYXNCKZTCGVJJ-QHNPVBQMSA-N 330.336 1.977 10 1 EDCF endogenous,in-man CC(=O)O[C@@H]1[C@H](CCl)O[C@H](N=[N+]=[N-])[C@H](OC(C)=O)[C@@H]1OC(C)=O 5664576 VNMVMSNEBWXPTI-KQSJRHEJSA-N 349.727 1.056 10 1 EDCF CNC(=O)OCc1cc2c(c3c1[C@H]1N[C@@H]1C3)C(=O)c1ccccc1C2=O 100846612 NEFOJDBXUULDPX-PBHICJAKSA-N 348.358 1.887 10 1 EDCF O=C1c2c(O)cc(O)cc2O[C@]12OCc1cc(O)c(O)cc1[C@H]2O 59775280 AZXDUXHNBXWISJ-ZBFHGGJFSA-N 332.264 1.044 10 1 EDCF O=C1c2cccc(O)c2C(=O)c2c1cc1c(c2O)[C@@]2(O)CCO[C@@H]2O1 15147623 MFMARNFPIVNIHS-MSOLQXFVSA-N 340.287 1.200 10 1 EDCF biogenic COc1cc(O)c2c(c1)C(=O)c1cc(C[C@@H](C)O)cc(O)c1C2=O 14819810 YAPGYRNJMRQZTJ-MRVPVSSYSA-N 328.320 1.805 10 1 EDCF biogenic O=C(Cc1ccc(O)c(O)c1)OCc1cn(-c2ccccc2)nn1 1857553322 JXFOYKYTLHQTPZ-UHFFFAOYSA-N 325.324 1.964 10 1 EDCF O=C1c2cccc(O)c2C(=O)c2c1cc(O)c([C@H](CO)CCO)c2O 2356786467 ASOBAGGMVBYDSU-QMMMGPOBSA-N 344.319 1.037 10 1 EDCF CCC[C@H]1O[C@H](CC(=O)O)C[C@]23O[C@]12C(=O)c1cc(O)ccc1C3=O 238748322 HHZQTKVPSKFGTN-BGOALBTHSA-N 346.335 1.711 10 1 EDCF C/C=C/c1cc2c(c(=O)o1)-c1c(O)c(O)c(OC)c(C=O)c1[C@@H](O)O2 28652536 YLBKRHCXWXNKBF-CWDCEQMOSA-N 346.291 1.956 10 1 EDCF in-vitro [N-]=[N+]=NC[C@@H]1O[C@@H](SC/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O 27845957 BMYJMESNIZUJBU-QVQRUNSASA-N 337.401 1.551 10 1 EDCF COc1cc(C[C@@]2(C(=O)O)NCCc3cc(O)c(O)cc32)ccc1O 27721939 LGYXMDVDIVQITJ-GOSISDBHSA-N 345.351 1.480 10 1 EDCF O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)[C@@H]2C=CO[C@H]2O1 5372228 SJNDYXPJRUTLNW-VIIUKITBSA-N 338.271 1.925 10 1 EDCF biogenic COc1ccccc1OCCNC[C@H](O)COc1ccc(O)c(O)c1 1857535285 IZWFJOLNDDLZBU-ZDUSSCGKSA-N 349.383 1.515 10 1 EDCF COc1ccc([C@H]2Oc3c(O)c(O)cc(O)c3C(=O)[C@@H]2OC)cc1O 2356499278 ZZSKSLQVGBEIMW-WBVHZDCISA-N 348.307 1.849 10 1 EDCF Oc1ccc([C@H](O)[C@H]2OC[C@@H](O)[C@@H]2c2ccc(O)c(O)c2)cc1O 238775104 OVFIRUOQFSGCID-QZWWFDLISA-N 334.324 1.086 10 1 EDCF O=C(O)CCNC(=O)c1cccc2c1C(=O)c1cccc(O)c1C2=O 103243249 FWBAVMSQDGSLSJ-UHFFFAOYSA-N 339.303 1.372 10 1 EDCF O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(OCCO)ccc12 27205205 BQQGMVBJWMAEBW-UHFFFAOYSA-N 330.292 1.948 10 1 EDCF O=C1c2c(O)cc(O)cc2O[C@@H](O)[C@@]12Cc1cc3c(cc12)OCO3 14692684 KEAXKVGKQLXEGB-IAGOWNOFSA-N 328.276 1.214 10 1 EDCF biogenic O=C1C[C@@H](c2c(O)cc(C=Cc3ccc(O)c(O)c3)oc2=O)CN1 2356680739 SGUHXUXBJFGRPH-SNVBAGLBSA-N 329.308 1.531 10 1 EDCF CC(=O)c1cc(O)c(O)c(O)c1-c1c(C(C)=O)cc(O)c(O)c1O 69482380 MXXDMVPRIRUXCG-UHFFFAOYSA-N 334.280 1.992 10 1 EDCF biogenic,in-vitro CNC(=O)c1cccc(/N=c2\c(O)c(O)\c2=N/c2ccccc2)c1O 36143776 ATDABLOHIJXMSF-NMGXZBPKSA-N 337.335 1.503 10 1 EDCF CCNCc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O 29341414 IPFSTVIMLAWGJK-UHFFFAOYSA-N 327.336 1.991 10 1 EDCF CC[n+]1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O 1857537680 GXGQKTLNAYPJRN-UHFFFAOYSA-N 349.326 1.863 10 1 EDCF COc1c(O)ccc2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](OC)[C@H]2O 14436119 SWCSSABAWPGWAQ-VBQJREDUSA-N 334.324 1.994 10 1 EDCF biogenic COc1ccc(CCNC[C@@H](O)COc2ccc(O)c(O)c2)cc1 26296058 IKWNOWRJVHSTAK-CQSZACIVSA-N 333.384 1.678 10 1 EDCF COc1nccc2nc(-c3cc(NS(C)(=O)=O)ccc3O)[nH]c12 586948967 WHAKCSJFTJGCCF-UHFFFAOYSA-N 334.357 1.711 10 1 EDCF CCO[C@H]1C(=O)C(=O)[C@H]1Nc1ccc(NC(=O)CCCC(=O)O)cc1 28523354 CROPCINPLOBEJH-RHSMWYFYSA-N 348.355 1.217 10 1 EDCF Cc1[nH]cnc1CSCCNC(=S)NCCCc1cnc[nH]1 29215305 KDAQPCDOAYSBGG-UHFFFAOYSA-N 338.506 1.771 10 1 EDCF COc1ccc2c(ccc[n+]2C(=O)c2ccc(S(N)(=O)=O)cc2)c1 263620376 DUMRKZDLHIONQC-UHFFFAOYSA-N 343.384 1.472 10 1 EDCF in-vitro CC1=CC2=NC(=O)/C(=C\Nc3ccc([N+](=O)[O-])cn3)C(=O)N2C=C1 103277432 SXFJZXGZOGTGJD-DHZHZOJOSA-N 325.284 1.527 10 1 EDCF COc1c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c2c1=O 14647295 QZAXKZRZMAXPSF-UHFFFAOYSA-N 332.264 1.997 10 1 EDCF biogenic,in-vitro O=C(O)[C@H]1Nc2c(C(=O)N3CCOCC3)cccc2[C@@H]2C=CC[C@@H]12 13154578 BAFWMUGYCDOMKF-GHJWDPDVSA-N 328.368 1.697 10 1 EDCF COC(=O)c1cc2[nH]c(-c3ccc(N(C)CCO)cc3)nc2cn1 587193019 PNIAJSFSXJBUCO-UHFFFAOYSA-N 326.356 1.840 10 1 EDCF CCO[C@]1(c2ccc(O)c(O)c2)Oc2ccc(CCO)cc2O[C@H]1O 299852664 VXWXVVWPSQAFLR-QZTJIDSGSA-N 348.351 1.612 10 1 EDCF CCO[C@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)N=C(O)[C@]1(C)Cl 27425678 OINZMZHAOLGEAL-XCUBXJTOSA-N 347.759 1.525 10 1 EDCF COc1c(O)cc(O)c2c(=O)cc(-c3cc(O)c(O)c(O)c3)oc12 14437195 FMMAFSFULCBCAE-UHFFFAOYSA-N 332.264 1.997 10 1 EDCF biogenic COc1cc(O)cc2c1C(=O)c1c(O)cc(COC(C)=O)cc1C2=O 2356323016 FRNSWADJUOTJFG-UHFFFAOYSA-N 342.303 1.945 10 1 EDCF COc1cc(O)cc2c1C(=O)c1c(O)c(C(=O)O)c(C)c(O)c1C2=O 14760963 QBBMNZABHFBDGG-UHFFFAOYSA-N 344.275 1.594 10 1 EDCF biogenic COc1cc(O)c(OC)c2c1C(=O)c1c(O)c(C)c(O)c(O)c1C2=O 14437956 SCXKRCKUXFJMRM-UHFFFAOYSA-N 346.291 1.610 10 1 EDCF biogenic O=C1c2cc(O)cc(O)c2C(=O)c2c1cc(O)c1c2O[C@@H]2OCC[C@@H]12 2356454420 LOJIMYUULYNTHG-VIIUKITBSA-N 340.287 1.801 10 1 EDCF O=C(C=Cc1ccc(O)c(O)c1)N[C@H](Cc1ccccc1)C(=O)O 2356599205 QPJDGIIOGMCKTH-CQSZACIVSA-N 327.336 1.923 10 1 EDCF C[C@]1(O)CC2=C[C@@H]3C(=O)c4cccc(O)c4C(=O)[C@@H]3C(O)=C2[C@H](O)C1 2356827206 HOFIQBJGORHOCJ-FEWROEGFSA-N 342.347 1.661 10 1 EDCF CC(=O)c1c(C)cc2c(c1O)C(=O)c1c(O)cc(O)c(O)c1C2=O 13307175 JSDJCVHJUGFFMD-UHFFFAOYSA-N 328.276 1.795 10 1 EDCF biogenic CCCCCn1c(=O)c(C)cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c1=O 38155799 PIAXFOSTEMNWSU-AVGNSLFASA-N 337.380 1.467 10 1 EDCF Nc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C(=O)c3ccccc32)cc1 96917671 BFJABDLZXMXMEK-PBHICJAKSA-N 337.379 1.391 10 1 EDCF Nc1cc(Nc2ccc(O)c(CNC(=O)C(F)(F)F)c2)ncn1 63539271 HLHLZMURAALWMG-UHFFFAOYSA-N 327.266 1.687 10 1 EDCF COc1ccc2c(c1)c(/C=C1\C(=O)NN=C1c1cnns1)cn2C 28955006 XVIMHCDAWLQYMQ-XGICHPGQSA-N 339.380 1.956 10 1 EDCF CNc1ccc2c3c(nn2CCNCCO)-c2ccccc2C(=O)c13 28757497 AJKDHIYJSHMPTD-UHFFFAOYSA-N 336.395 1.871 10 1 EDCF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)C 95855438 WTLSFXRNHZPOMH-SUNYJGFJSA-N 349.475 1.534 10 1 EDCF CCO[C@H]1C(=O)C(=O)[C@@H]1Nc1ccc(NC(=O)CCCC(=O)O)cc1 28523352 CROPCINPLOBEJH-WMLDXEAASA-N 348.355 1.217 10 1 EDCF O=C1O[C@@H](C(=O)O)[C@@H](c2ccc(O)c(O)c2)C1=Cc1ccc(O)cc1 2356388336 ARPWMKRUUOTSGU-JKSUJKDBSA-N 342.303 1.981 10 1 EDCF C[C@@H]1CC(=O)[C@H]2C[C@@]1(O)[C@@]2(C)COC(=O)c1cc(O)c(O)c(O)c1 2356698546 BCWBVYONIOEKQB-QUSKWLAKSA-N 336.340 1.326 10 1 EDCF O=C(O)Cn1c(/C=C/c2cnc[nH]2)nc(Cc2ccc(O)cc2)c1O 33821369 PEBASYLRZXTOOK-ZZXKWVIFSA-N 340.339 1.863 10 1 EDCF in-vitro Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C(=O)C(=O)[C@@H]1O 587403001 DDHXFOKWMYLZSW-RBUKOAKNSA-N 337.331 1.564 10 1 EDCF Nc1ccc(Nc2nc(N)nc(CSc3ncccn3)n2)cc1 653869258 OEUOEZOELAVRAS-UHFFFAOYSA-N 326.389 1.862 10 1 EDCF O=C(C=Cc1ccc(O)c(O)c1)N[C@@H](Cc1ccccc1)C(=O)O 2356599204 QPJDGIIOGMCKTH-AWEZNQCLSA-N 327.336 1.923 10 1 EDCF O=C(/C=C/c1cc(O)c(O)c(O)c1)Nc1c(O)cc(O)cc1C(=O)O 13339387 WNDHDBUHIGJREL-OWOJBTEDSA-N 347.279 1.565 10 1 EDCF COc1cc(/C=C/c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)cc(O)c1O 587786465 UJWFJYHWQRSXCR-NSCUHMNNSA-N 333.735 1.961 10 1 EDCF O=C(NCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O 28966875 VIKJLUHSZSBRPD-UHFFFAOYSA-N 346.339 1.059 10 1 EDCF O=C(O[C@@H]1COc2cc(O)cc(O)c2C1)c1cc(O)c(O)c(O)c1 13438084 JHAUIQDZLXLNSY-VIFPVBQESA-N 334.280 1.375 10 1 EDCF O=C(O)c1ccc(Br)c([C@@H]2N[C@@H](C(=O)O)CS2)c1O 169699720 GTYPLLUJKXJPPT-HZGVNTEJSA-N 348.174 1.641 10 1 EDCF CO[C@H](C)c1c(O)cc2c(c1O)C(=O)c1c(cc(O)c(O)c1O)C2=O 14645653 VNAWZSWHDQAJAB-RXMQYKEDSA-N 346.291 1.697 10 1 EDCF biogenic C[C@]1(O)CC2=C[C@@H]3C(=O)c4cccc(O)c4C(=O)[C@H]3C(O)=C2[C@H](O)C1 2356827205 HOFIQBJGORHOCJ-DQJGLQCHSA-N 342.347 1.661 10 1 EDCF Nc1ccc(Oc2ccc3nc([C@H](O)[C@H](O)C(=O)O)[nH]c3c2)cc1 586888927 KQNPOPHUFXLXDJ-KGLIPLIRSA-N 329.312 1.416 10 1 EDCF CO[C@@H](C)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O 13307117 YUVCACNTQJHROF-LURJTMIESA-N 330.292 1.992 10 1 EDCF biogenic [N-]=[N+]=N[C@H]1C[C@H](n2cnc3nc(N)nc(NC4CCC4)c32)O[C@@H]1CO 96933218 QQCDXQKGUKXPQJ-IVZWLZJFSA-N 345.367 1.332 10 1 EDCF N[C@H]1CCN(c2ccc(CNC(=O)c3ccc([N+](=O)[O-])o3)cc2)C1 33817225 URIPGDQXWTUCFR-LBPRGKRZSA-N 330.344 1.655 10 1 EDCF CNC[C@H]1Oc2ccc(N(C)C)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95862091 WYKJOBISBUCKND-HBUWYVDXSA-N 349.475 1.121 10 1 EDCF O=c1ccc2c(O)cc3c(c2o1)C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O3 210333386 WOGRJHPIMFUZMX-RHSMWYFYSA-N 342.303 1.947 10 1 EDCF COc1cc(Br)cc([C@@H]2NC[C@H](C(=O)O)S2)c1O 169699718 PAZDIYSQBDEGKJ-PSASIEDQSA-N 334.191 1.952 10 1 EDCF CN(CCO)c1ccc(-c2nc3cc4c(cc3[nH]2)NC(=O)CO4)cc1 587192992 OCKRYBQUKTYDEC-UHFFFAOYSA-N 338.367 1.989 10 1 EDCF CN(C)CCNC(=O)c1cc2c(s1)C(=O)c1sccc1C2=O 28892021 SLZNSKZWVZGUCA-UHFFFAOYSA-N 334.422 1.876 10 1 EDCF Nc1cc2cc(C(=O)O)nc(C(=O)c3ccc(O)c(O)c3)c2cc1O 13490172 RJGOBUPEBUJMQL-UHFFFAOYSA-N 340.291 1.863 10 1 EDCF C[C@@H](c1cc2c(o1)C(=O)c1ccccc1C2=O)N(CCO)CCO 1857651128 WKEPEVHVFBMKAH-NSHDSACASA-N 329.352 1.403 10 1 EDCF CNCCNc1ccc2c3c(nn2CCN)-c2cnccc2C(=O)c13 27633225 PNDJJHQCSVIYGE-UHFFFAOYSA-N 336.399 1.233 10 1 EDCF COc1ccc(OC)c2c1C(=O)c1ccc(-c3nnn[nH]3)cc1C2=O 3810508 NRUNESGKQXAVPG-UHFFFAOYSA-N 336.307 1.659 10 1 EDCF CC(=O)O[C@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1 14643577 NPWRSXJQDKRXOR-IRXDYDNUSA-N 346.291 1.757 10 1 EDCF biogenic CCO[C@@]1(c2ccc(O)c(O)c2)Oc2ccc(CCO)cc2O[C@H]1O 299852663 VXWXVVWPSQAFLR-MSOLQXFVSA-N 348.351 1.612 10 1 EDCF [N-]=[N+]=NCCC[C@@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963223390 QDDOUUYXWVEBHB-WOPDTQHZSA-N 329.364 1.299 10 1 EDCF O=C(O)c1ccc(Br)c([C@@H]2N[C@H](C(=O)O)CS2)c1O 169699722 GTYPLLUJKXJPPT-IMTBSYHQSA-N 348.174 1.641 10 1 EDCF OCC=CC1=C[C@@H]2O[C@H](CO)[C@H](c3ccc(O)c(O)c3)O[C@H]2C=C1 2356540671 GHOBJNPVZWQNHI-FJIDUMEYSA-N 332.352 1.329 10 1 EDCF CN1C[C@H](C(=O)OCCO)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21 40676557 KZQKCTXYGGRARK-FRFSOERESA-N 328.412 1.674 10 1 EDCF COc1cc2c(c(OC)c1O)C(=O)c1cc(C(=O)O)ccc1C2=O 14775194 GMQAJLKKSHFLID-UHFFFAOYSA-N 328.276 1.883 10 1 EDCF biogenic CCOC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)OCC 1857563411 HGESEOXXCZFNIW-UHFFFAOYSA-N 325.273 1.516 10 1 EDCF O=C1c2c(O)cc(O)cc2O[C@H](O)[C@@]12Cc1cc3c(cc12)OCO3 14692686 KEAXKVGKQLXEGB-DLBZAZTESA-N 328.276 1.214 10 1 EDCF biogenic CCCCOC(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 101634528 VXJWXXXNAGXANY-QMMMGPOBSA-N 348.307 1.923 10 1 EDCF COc1cc(O)c2c(c1O)C(=O)c1cc(CO)cc(OC)c1C2=O 14758476 ALOZPHSYPAYASO-UHFFFAOYSA-N 330.292 1.383 10 1 EDCF biogenic CCOc1cc(OC)c(O)c2c1C(=O)[C@H]1CO[C@@](C)(O)C[C@H]1C2=O 238745251 XYWYVKHIJPSCOR-KSRUKNBBSA-N 336.340 1.540 10 1 EDCF COc1ccc(C=CC(=O)NC[C@@H](O)c2ccc(O)c(O)c2)cc1 2356381675 VJDCYHYOAFQLID-QGZVFWFLSA-N 329.352 1.969 10 1 EDCF O=C1O[C@@H](c2ccc(O)c(O)c2)[C@H](CO)/C1=C\c1ccc(O)c(O)c1 103281689 ABOXLMIYXNSNKX-VXYYBLMZSA-N 344.319 1.799 10 1 EDCF Cc1nc2c(n1CCN1CCOCC1)C(=O)c1ccccc1C2=O 1857752053 FPAXTKOQZMSEDI-UHFFFAOYSA-N 325.368 1.299 10 1 EDCF CCC[C@H]1O[C@@H](CC(=O)O)C[C@@]23O[C@@]12C(=O)c1c(O)cccc1C3=O 15217862 RJPAAOHQLUUTRQ-BUDJLTQYSA-N 346.335 1.711 10 1 EDCF in-vitro COc1cc(OC)c2c(c1)O[C@H](c1cccc(O)c1O)[C@H](O)C2=O 1772610465 IYVJCWLQNOXMBN-IAGOWNOFSA-N 332.308 1.792 10 1 EDCF O=C(CSc1nc(-c2ccco2)nc2cc(=O)[nH]n12)N1CCCC1 6915792 WPMWJTVKDRFEDH-UHFFFAOYSA-N 345.384 1.392 10 1 EDCF COc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)cc(O)c1O 5998952 MIEZPHMCERQLMT-JKSUJKDBSA-N 334.280 1.195 10 1 EDCF endogenous,in-man OC[C@@H](Cc1ccc(O)c(O)c1)[C@@H](CO)Cc1ccc(O)c(O)c1 14437631 GGQYZNMUKWBANT-ZIAGYGMSSA-N 334.368 1.511 10 1 EDCF biogenic,in-vitro NCCNc1ccc(NCCN)c2c1C(=O)c1ccsc1C2=O 1551688 JHLHDCNWGYGPED-UHFFFAOYSA-N 330.413 1.265 10 1 EDCF COc1cc(COC(C)=O)cc2c1C(=O)c1c(O)cc(O)cc1C2=O 14811263 PHKNAWKQBIDKQU-UHFFFAOYSA-N 342.303 1.945 10 1 EDCF biogenic COC(=O)c1cc(=O)c(O)c2c(O)c(O)c(Br)cc2c1 1857568602 YGMIMBRCJYLGTQ-UHFFFAOYSA-N 341.113 1.866 10 1 EDCF CCOC(=O)c1ccc2nc3c(nc2c1)C(=O)c1ccncc1C3=O 28642695 IZYPZKYGEDPCKN-UHFFFAOYSA-N 333.303 1.977 10 1 EDCF N[C@@H](c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O)C1COC1 587255691 NGFBFODRJLKLKI-OAHLLOKOSA-N 333.347 1.985 10 1 EDCF O=C1O[C@H](C(=O)O)[C@@H](c2ccc(O)c(O)c2)C1=Cc1ccc(O)cc1 2356388334 ARPWMKRUUOTSGU-HOTGVXAUSA-N 342.303 1.981 10 1 EDCF CCO[C@H]1N([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)N=C(O)[C@]1(C)Cl 27425668 OINZMZHAOLGEAL-RCYRUSIOSA-N 347.759 1.525 10 1 EDCF O=C(O)C[C@H]1C(=O)[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 2356837399 LJWMNTOBSFPHMN-VVVCHXIZSA-N 346.291 1.770 10 1 EDCF [N-]=[N+]=NC[C@H]1O[C@@H](SC/C=C/c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 169337181 BMYJMESNIZUJBU-APODBXBGSA-N 337.401 1.551 10 1 EDCF COc1cc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2O)cc(O)c1O 14436345 MIEZPHMCERQLMT-HZPDHXFCSA-N 334.280 1.195 10 1 EDCF endogenous,in-man COC(=O)CS[C@@H]1CC(=O)C(=O)CCCCC[C@@H](C)OC1=O 2356324256 IAINGATVBJNKPB-ZWNOBZJWSA-N 330.402 1.685 10 1 EDCF CN(CCO)c1ccc(-c2nc3cc(S(N)(=O)=O)ccc3[nH]2)cc1 587192772 CGXGWNGXGBCTDU-UHFFFAOYSA-N 346.412 1.306 10 1 EDCF OCC=CC1=C[C@@H]2O[C@H](CO)[C@@H](c3ccc(O)c(O)c3)O[C@@H]2C=C1 2356540674 GHOBJNPVZWQNHI-XMTFNYHQSA-N 332.352 1.329 10 1 EDCF Oc1cc2c(cc1O)[C@H](O)[C@@H]1OC[C@@H](O)[C@H]1c1cc(O)c(O)cc1-2 238779186 VOTPLSCESBOZLX-WCXIOVBPSA-N 332.308 1.066 10 1 EDCF COc1cc(O)c2c(c1)OC(=O)[C@]1(Cc3cc4c(cc31)OCO4)C2=O 2356607343 HBERXWJWSCBJEV-SFHVURJKSA-N 340.287 1.725 10 1 EDCF O=C(O)c1cc(O)c(O)c(Oc2c(C(=O)O)cc(O)c(O)c2O)c1 13434317 UFTJIVPLVDDULX-UHFFFAOYSA-N 338.224 1.403 10 1 EDCF biogenic COC(=O)[C@H]1[C@@H](OC(=O)Nc2ccc(N)cc2)C[C@H]2CC[C@@H]1N2C 27769586 CYBZNQQOIMXQCO-CBBWQLFWSA-N 333.388 1.842 10 1 EDCF COc1cc(OC)c2c(c1)O[C@H](c1cccc(O)c1O)[C@@H](O)C2=O 1772610464 IYVJCWLQNOXMBN-DLBZAZTESA-N 332.308 1.792 10 1 EDCF O=C(O)c1c(C[C@H]2NCCc3cc4c(cc32)OCO4)ccc(O)c1O 238744645 IVKPCKRCFSDXIE-GFCCVEGCSA-N 343.335 1.954 10 1 EDCF CCN1C(=O)C(=CNc2ccc3[nH]ncc3c2)C(=O)N(CC)C1=O 6024760 XSSYNVRUFUWCMD-UHFFFAOYSA-N 327.344 1.689 10 1 EDCF CN(C)c1ccc(CNC(=O)c2cnc(N3CCNC3=O)s2)cc1 74380106 PUKQOKPBVLMKPY-UHFFFAOYSA-N 345.428 1.669 10 3 EDCF CCO[C@]1(c2ccc(O)c(O)c2)Oc2cc(CCO)ccc2O[C@H]1O 299851830 KJJDMIXQIXNCSA-QZTJIDSGSA-N 348.351 1.612 10 1 EDCF O=c1ccc2c3c(c(O)cc2o1)C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O3 14654179 JXVQELAURPRTFD-WMLDXEAASA-N 342.303 1.947 10 1 EDCF biogenic COc1ccc(O)c2c1C(=O)c1cc(O)c(C(=O)O)c(C)c1C2=O 238742831 YUMWJVIJGWVCTL-UHFFFAOYSA-N 328.276 1.888 10 1 EDCF COc1cc(O)c2c(c1O)OC[C@@H](Cc1ccc(O)c(O)c1)C2=O 13481965 IGCKRMWMNVMMJO-SECBINFHSA-N 332.308 1.952 10 1 EDCF biogenic O=C(C=Cc1ccc(O)cc1)N[C@H](Cc1ccc(O)c(O)c1)C(=O)O 2356445960 UUXSHXGLOWJTDV-CQSZACIVSA-N 343.335 1.629 10 1 EDCF CC1=NN(C(=O)CN2CCCC[C@@H]2C(N)=O)[C@@H](c2ccccc2O)C1 84605235 HRGUUQQAMDZERA-HUUCEWRRSA-N 344.415 1.381 10 1 EDCF C[C@]1(CO)COc2c(NCCO)ccc(C(=O)c3ccccc3)c2N1 27554761 DCKRSQGNDGZWSU-IBGZPJMESA-N 342.395 1.877 10 1 EDCF COC(=O)[C@H]1[C@@H](OC(=O)Nc2ccc(N)cc2)C[C@H]2CC[C@H]1N2C 169372792 CYBZNQQOIMXQCO-APIJFGDWSA-N 333.388 1.842 10 1 EDCF COc1cc([C@@H]2c3cc(O)c(O)cc3C[C@H](CO)[C@@H]2CO)ccc1O 504478901 PGDXMXMJDYPCRB-SPKLELGKSA-N 346.379 1.717 10 1 EDCF biogenic O=c1ccc2c3c(c(O)cc2o1)C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O3 14654176 JXVQELAURPRTFD-RHSMWYFYSA-N 342.303 1.947 10 1 EDCF biogenic COc1cc(O)c2c(c1)C(=O)c1cc(COC(C)=O)cc(O)c1C2=O 14811259 OSJXDCLZHHMLNT-UHFFFAOYSA-N 342.303 1.945 10 1 EDCF biogenic COC(=O)c1c(C)c2c(c(O)c1O)C(=O)c1cccc(O)c1C2=O 14814427 NNEROCUXJGRSRJ-UHFFFAOYSA-N 328.276 1.674 10 1 EDCF biogenic CN1C=CN(C)C1=CC=c1ccc(=CN=NC(=N)N2CCCC2)cc1 377810352 OYZZBFQBSQYQGX-UHFFFAOYSA-N 336.443 1.878 10 1 EDCF O=C(O)c1cc(O)c(O)cc1-c1cc2cc(O)c(O)cc2oc1=O 169309747 KPTOMLUULWBGNR-UHFFFAOYSA-N 330.248 1.981 10 1 EDCF C[C@]1(O)CC2=C[C@@H]3C(=O)c4cccc(O)c4C(=O)[C@H]3C(O)=C2[C@@H](O)C1 2356827208 HOFIQBJGORHOCJ-VFDQAAGZSA-N 342.347 1.661 10 1 EDCF CCO/C=C1/SC(=S)N(c2ccc(S(N)(=O)=O)cc2)C1=O 45284021 YSPCCYVOEJFBAR-JXMROGBWSA-N 344.439 1.577 10 1 EDCF COc1c(-c2ccc(O)c(O)c2)oc2cc(O)c(CO)c(O)c2c1=O 523041855 SWRUBNXINAMYJO-UHFFFAOYSA-N 346.291 1.783 10 1 EDCF biogenic CCO[C@@]1(C)C[C@H]2C(=O)c3c(O)c(OC)cc(O)c3C(=O)[C@@H]2CO1 15248770 MDTAMBBLVWDZDG-CGMALJKESA-N 336.340 1.891 10 1 EDCF CC(=O)[C@@H](O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O 169351071 MOMXJBBUVWRYDS-OAHLLOKOSA-N 328.276 1.201 10 1 EDCF COc1cc(O)c2c(c1)C(=O)c1c(O)c(C)c(C(=O)O)c(O)c1C2=O 14760960 CNKPMOFLAIXFPC-UHFFFAOYSA-N 344.275 1.594 10 1 EDCF biogenic C[C@@]1(Cl)C(=O)N=C(O)N([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)[C@@H]1N=[N+]=[N-] 17214528 WXLBTVDTGAHQTI-GEKCLDMMSA-N 344.719 1.163 10 1 EDCF COc1ccc(N(C)C(=O)CNC(=O)NCc2ccc(N)cc2)cc1 169710314 RWIUYNXOFPIAEB-UHFFFAOYSA-N 342.399 1.740 10 1 EDCF CCO[C@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)N=C(O)[C@@]1(C)Cl 5839801 OINZMZHAOLGEAL-BKZGHFGSSA-N 347.759 1.525 10 1 EDCF OCC=Cc1ccc2c(c1)O[C@@H](CO)[C@@H](c1ccc(O)c(O)c1)O2 2356476993 NKYXNCKZTCGVJJ-ZWKOTPCHSA-N 330.336 1.977 10 1 EDCF C[C@]1(Cl)C(=O)N=C(O)N([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)[C@@H]1N=[N+]=[N-] 5823892 WXLBTVDTGAHQTI-RMUKFBLJSA-N 344.719 1.163 10 1 EDCF CCO[C@@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)N=C(O)[C@@]1(C)Cl 27424978 OINZMZHAOLGEAL-ZUDNVEBESA-N 347.759 1.525 10 1 EDCF CC1=NN(C(=O)CN2CCCC[C@@H]2C(N)=O)[C@H](c2ccccc2O)C1 84605233 HRGUUQQAMDZERA-CABCVRRESA-N 344.415 1.381 10 1 EDCF CS(=O)(=O)Nc1ccc(O)c(-c2nc3ccc(C(=N)N)cc3[nH]2)c1 586947768 FARQITYFTQUSSP-UHFFFAOYSA-N 345.384 1.591 10 1 EDCF COc1c(O)c(OC)c2c(c1OC)C(=O)c1c(O)cccc1C2=O 155255715 CCJPCQBAUYCACW-UHFFFAOYSA-N 330.292 1.899 10 1 EDCF CCCCCn1c(=O)c(C)cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c1=O 29340832 PIAXFOSTEMNWSU-XQQFMLRXSA-N 337.380 1.467 10 1 EDCF O=C(/C=C/c1ccc(O)cc1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O 13351440 UUXSHXGLOWJTDV-PXYYCUNGSA-N 343.335 1.629 10 1 EDCF endogenous,in-man CC(=O)Oc1c(C)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O 238746986 GMNBRULSGQGRLH-UHFFFAOYSA-N 328.276 1.813 10 1 EDCF CNC[C@H]1Oc2ccc(N(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95853821 JZJOOCXSIIDRTR-OGHNNQOOSA-N 335.448 1.192 10 1 EDCF COC(=O)c1c(C)c2c(c(O)c1OC)C(=O)c1cccc(O)c1C2=O 14814429 OONXLPJDJISXLX-UHFFFAOYSA-N 342.303 1.977 10 1 EDCF biogenic COc1cccc(OC)c1[C@@H]1NC(=O)c2c(OC)c(CO)cc(O)c21 2356791911 JCWCDHZHGMHDQR-MRXNPFEDSA-N 345.351 1.743 10 1 EDCF O=C1c2ccc(O)cc2O[C@]2(C(=O)C(=O)[C@@H]2O)[C@@H]1c1ccc(F)cc1 587358034 VJRAGZJVGSCJNP-RPVQJOFSSA-N 342.278 1.142 10 1 EDCF COc1c(O)ccc2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](OC)[C@@H]2O 14436123 SWCSSABAWPGWAQ-CPUCHLNUSA-N 334.324 1.994 10 1 EDCF biogenic OC1=C(c2ccc(O)c(O)c2O)[C@H](O)c2cc3c(cc2O1)OCO3 238764515 IPQKKNLEQHEZTA-CYBMUJFWSA-N 332.264 1.885 10 1 EDCF Cc1cncc2cccc(S(=O)(=O)N[C@H]3CN[C@@H](CN=[N+]=[N-])C3)c12 95755428 LHHCUCGNIUOWRT-CHWSQXEVSA-N 346.416 1.862 10 1 EDCF CS(=O)(=O)Nc1ccc(O)c(-c2nc3ccc(CCO)cc3[nH]2)c1 586947809 GKBJVVAPOHVZFX-UHFFFAOYSA-N 347.396 1.842 10 1 EDCF O=C1c2c(O)cc(O)cc2O[C@@H](O)[C@]12Cc1cc3c(cc12)OCO3 14692680 KEAXKVGKQLXEGB-SJORKVTESA-N 328.276 1.214 10 1 EDCF biogenic COc1cc(O)cc2c1C(=O)c1c(cc(C)c(C(=O)O)c1O)C2=O 14814419 VDSHLGLMZNUPSJ-UHFFFAOYSA-N 328.276 1.888 10 1 EDCF biogenic CC1=NN(c2nc(N)nc(COc3ccc(N)cc3)n2)C(C)(C)C1 5582348 XYFRDBLEBBXYEE-UHFFFAOYSA-N 327.392 1.980 10 1 EDCF OCC=Cc1ccc2c(c1)O[C@H](CO)[C@H](c1ccc(O)c(O)c1)O2 2356476988 NKYXNCKZTCGVJJ-MSOLQXFVSA-N 330.336 1.977 10 1 EDCF CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(N(C)C)ccc3O[C@@H]2[C@@H](CO)O1 95900577 NLXCGGAGMQYKJV-BQUDOFGOSA-N 334.416 1.225 10 1 EDCF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C(=O)C(=O)[C@H]1O 587403003 DDHXFOKWMYLZSW-RTBURBONSA-N 337.331 1.564 10 1 EDCF COc1ccc2c(c1)CCN2[C@@H]1CN[C@H](C(=O)N2CCSC2)C1 3955656 POUYADMPVHGEEI-ZFWWWQNUSA-N 333.457 1.321 10 1 EDCF O=C1c2c(ccc(O)c2O)CN1N1Cc2ccc(O)c(O)c2C1=O 28966980 ALBFEICBOFZBBY-UHFFFAOYSA-N 328.280 1.036 10 1 EDCF [N-]=[N+]=C[C@@]1(CC[C@H](N)C(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587507939 DMCOVQQVSDSJFX-KBXCAEBGSA-N 343.383 1.762 10 1 EDCF [N-]=[N+]=NC[C@@H]1O[C@@H](SC/C=C/c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O 169337180 BMYJMESNIZUJBU-VOTIYBHOSA-N 337.401 1.551 10 1 EDCF O=C(NC[C@@H]1OC[C@H](NCc2ccccc2O)[C@H]1O)c1ccccc1 2356311562 CHXPGTYUMAFSIP-RYQLBKOJSA-N 342.395 1.040 10 1 EDCF O=C1c2cccc(O)c2C(=O)c2c1cc1c(c2O)[C@]2(O)CCO[C@H]2O1 15147618 MFMARNFPIVNIHS-ZWKOTPCHSA-N 340.287 1.200 10 1 EDCF biogenic CCC1(CC)N[C@@H](Cc2ccc(O)c(O)c2)C(=O)N1CC(=O)OC 45364094 GGGXBGOBWYXNGA-LBPRGKRZSA-N 336.388 1.130 10 1 EDCF O=C1c2cc(O)cc(O)c2C(=O)c2c1cc(O)c1c2O[C@H]2OCC[C@@H]12 2356454419 LOJIMYUULYNTHG-ULCDLSAGSA-N 340.287 1.801 10 1 EDCF NCCNCCCNC(=O)c1cccc2c(N)c3ccccc3nc12 26817238 PTGGLGMJHJANDA-UHFFFAOYSA-N 337.427 1.638 10 1 EDCF O=C1c2ccncc2C(=O)c2c1ccn2CCC[C@H](O)CN1CC1 71418518 YWNSCZZGUOGGDJ-LBPRGKRZSA-N 325.368 1.115 10 1 EDCF O=C(O)c1cccc(Cn2nnc3c2C(=O)c2ccccc2C3=O)c1 473149153 ICTPXWSKRLVYHO-UHFFFAOYSA-N 333.303 1.800 10 1 EDCF CS(=O)(=O)Nc1ccc(O)c(-c2nc3cnc(Cl)[nH]c-3n2)c1 586949315 STXIYEAPVWIZOW-UHFFFAOYSA-N 339.764 1.702 10 1 EDCF NC1=C2C(=O)N(Cc3ccc(N)cc3)C(=O)C[C@H]2c2ccccc2O1 206392305 RLTDDOXWJXROCK-AWEZNQCLSA-N 335.363 1.874 10 3 EDCF COc1cc(O)c2c(c1)C(=O)c1c(cc(C(=O)O)c(C)c1O)C2=O 238740258 CTEKNCPISXQHTK-UHFFFAOYSA-N 328.276 1.888 10 1 EDCF COc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)[C@H]2O 2356660611 JECBTYZCCLGSND-ARFHVFGLSA-N 336.296 1.046 10 1 EDCF COc1cc2c(cc1OC)[C@@]1(COc3cc(O)c(O)c(O)c3C1=O)C2 1663632 ITNLRMLOWAXJEN-SFHVURJKSA-N 344.319 1.890 10 1 EDCF biogenic COc1c(O)c2c(c3c1C(=O)c1cccc(O)c1C3=O)COC2=O 13371948 CSPOYANESIQNRE-UHFFFAOYSA-N 326.260 1.552 10 1 EDCF biogenic OCC=CC1=C[C@@H]2O[C@H](CO)[C@H](c3ccc(O)c(O)c3)O[C@@H]2C=C1 2356540673 GHOBJNPVZWQNHI-XDNAFOTISA-N 332.352 1.329 10 1 EDCF COc1cc(C)c(O)c2c1C(=O)c1c(cc(O)c(OC)c1O)C2=O 196149449 CZKMHEMSSNBQJN-UHFFFAOYSA-N 330.292 1.904 10 1 EDCF COc1c(O)cc2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1O 238757531 QUHROOHGMYKZRU-UHFFFAOYSA-N 332.264 1.997 10 1 EDCF Cc1c(O)ccc2c1[C@](C)(c1c(O)cc(O)cc1O)N[C@H](C(=O)O)C2 963547548 BWAWNGZJNNYFMZ-BBATYDOGSA-N 345.351 1.680 10 1 EDCF COc1cc(O)c2c(c1C)C(=O)N(c1ccc(S(N)(=O)=O)cc1)C2 28950819 JYPIEARYFHYINV-UHFFFAOYSA-N 348.380 1.517 10 1 EDCF CCCCCn1c(=O)c(C)cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c1=O 5973390 PIAXFOSTEMNWSU-YNEHKIRRSA-N 337.380 1.467 10 1 EDCF Cc1c(O)c(O)c(O)c2c1O[C@@H](c1cc(O)c(O)c(O)c1)CC2=O 2356403125 ZXOFLKNBBIUJIN-SNVBAGLBSA-N 334.280 1.935 10 1 EDCF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(N(C)C)cc2C1=O 95661777 WTLSFXRNHZPOMH-QWQRMKEZSA-N 349.475 1.534 10 1 EDCF COc1ccc(CCNC[C@H](O)COc2cccc(O)c2O)cc1 71294726 INPJJMXWPKYDIJ-AWEZNQCLSA-N 333.384 1.678 10 1 EDCF CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](NCc2ccccc2O)[C@H]1O 2356305565 ODLYOTISWVXGFR-JLJPHGGASA-N 336.432 1.163 10 1 EDCF COc1cc2c(cc1O)[C@@H](c1ccc(O)c(O)c1)[C@@H](CO)[C@H](CO)C2 85858906 GQLVRVYXAHDDLB-PTAUBWNISA-N 346.379 1.717 10 1 EDCF biogenic,in-vitro Cn1cc(/C=C2\C(=O)NN=C2c2cnccn2)c2cc3c(cc21)OCO3 36338809 SWWQKBOKTHPLMJ-QCDXTXTGSA-N 347.334 1.615 10 1 EDCF COC(=O)c1ccnc2nc(-c3ccc(N(C)CCO)cc3)[nH]c12 587193016 PJOFBGKOLNCELC-UHFFFAOYSA-N 326.356 1.840 10 1 EDCF CCCNC(=O)C[C@H]1C[C@H]2c3cc(N(C)C)ccc3O[C@H]2[C@H](CO)O1 95871778 OCZIBHZIBGZVHV-FDZBUTDGSA-N 348.443 1.663 10 1 EDCF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccc(O)c(O)c1 1772606254 SZBJWIUGNGNAHM-HNNXBMFYSA-N 339.395 1.808 10 1 EDCF CCO[C@@H]1N([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)N=C(O)[C@@]1(C)Cl 5840288 OINZMZHAOLGEAL-VAGROGTHSA-N 347.759 1.525 10 1 EDCF O=S(=O)(c1ccccc1)N1Cc2ccc(N3CCNCC3)cc2C1 1857598135 IWMMWNNCOMYNRB-UHFFFAOYSA-N 343.452 1.801 10 1 EDCF O=[N+]([O-])C1=CN=C2NC(c3ccco3)=NN2[C@H]1c1ccc(O)c(O)c1 1911586527 VZGDYOBUHWSWDJ-ZDUSSCGKSA-N 341.283 1.487 10 1 EDCF O=C(O)c1c(C[C@@H]2NCCc3cc4c(cc32)OCO4)ccc(O)c1O 238753753 IVKPCKRCFSDXIE-LBPRGKRZSA-N 343.335 1.954 10 1 EDCF COc1ccc(/C=C/C(=O)NC[C@@H](O)c2ccc(O)c(O)c2)cc1 14614808 VJDCYHYOAFQLID-MDGVGCGJSA-N 329.352 1.969 10 1 EDCF O=c1ccoc2cc(O)c3c(c12)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C3 2356413681 IJPFBHRUVGIVFV-YOEHRIQHSA-N 342.303 1.947 10 1 EDCF O=C1O[C@H](c2ccc(O)c(O)c2)[C@@H](CO)C1=Cc1ccc(O)c(O)c1 2356418107 ABOXLMIYXNSNKX-YVEFUNNKSA-N 344.319 1.799 10 1 EDCF CCOC(=O)[C@@H](CCSC)NC(=O)NCc1ccc(N)cc1 117855564 KLKMGXVYFUKFBN-CYBMUJFWSA-N 325.434 1.753 10 1 EDCF CCOC(=O)c1c2c(n3cccc(C)c13)C(=O)c1cnncc1C2=O 64553586 VNKYCJMNPZDGSA-UHFFFAOYSA-N 335.319 1.990 10 1 EDCF CC=Cc1c(O)c(O)cc2c1[C@@](C)(NC(=O)C=CC(=O)O)C(=O)O2 2356477302 QWMZGLCXYLPQAZ-MRXNPFEDSA-N 333.296 1.022 10 1 EDCF NS(=O)(=O)Oc1ccc2c(c1)O[C@H]1C(=O)c3ccccc3C(=O)[C@H]21 473135498 ISYWXVNPBJSKBL-XJKSGUPXSA-N 345.332 1.193 10 1 EDCF Cc1cnc(C)c(O)c1CN[C@@H](Cc1ccc(O)c(O)c1)C(=O)O 169333287 UPDWLJNMTZMHFX-ZDUSSCGKSA-N 332.356 1.601 10 1 EDCF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)C 95850525 WTLSFXRNHZPOMH-HBUWYVDXSA-N 349.475 1.534 10 1 EDCF CNC[C@H]1Oc2ccc(N(C)C)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C 95850275 WYKJOBISBUCKND-PMUMKWKESA-N 349.475 1.121 10 1 EDCF O=C(O)c1cc(=O)c(O)c2c(O)c(O)c(Br)cc2c1 1857548042 LTBFSYVVNDOTQI-UHFFFAOYSA-N 327.086 1.778 10 1 EDCF Cc1ccc(N(CC(=O)O)S(=O)(=O)c2cccc3nonc23)cc1 224288 HRVSPMAURQAHQG-UHFFFAOYSA-N 347.352 1.811 10 3 EDCF COc1cc2c(cc1O)[C@H]1c3cc(O)c(O)cc3C(=O)[C@@H](C2)[C@@H]1CO 1857645606 OJEIHDUTMBEJHM-FNFWKMNBSA-N 342.347 1.921 10 1 EDCF CC(=O)Oc1c(O)cc(O)c2c1C(=O)c1cc(O)cc(O)c1C2=O 238746156 ZXKDYDAPEAPNLS-UHFFFAOYSA-N 330.248 1.210 10 1 EDCF COc1c(O)cc2c(c1OC)C(=O)c1c(O)cc(C)c(O)c1C2=O 238774736 UVKIYOBBRXDLLC-UHFFFAOYSA-N 330.292 1.904 10 1 EDCF CCCOc1nc(N)nc2ncn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c12 96933051 GJJKIYVBHBZZSN-DJLDLDEBSA-N 334.340 1.156 10 1 EDCF O=C(O[C@@H]1COc2cc(O)cc(O)c2C1)c1ccc(O)c(O)c1O 26673950 RVRYIACZCYIFON-QMMMGPOBSA-N 334.280 1.375 10 1 EDCF COc1c(O)ccc2c1O[C@H](c1ccc(O)c(O)c1)[C@H](OC)[C@@H]2O 14436121 SWCSSABAWPGWAQ-CKEIUWERSA-N 334.324 1.994 10 1 EDCF biogenic O=c1cc(CSc2nncn2NCc2ccccc2O)occ1O 1772648827 ULCYCSRRUYTTOD-UHFFFAOYSA-N 346.368 1.679 10 1 EDCF CNC[C@@H]1Oc2ccc(N(C)C)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95852277 WYKJOBISBUCKND-GLJUWKHASA-N 349.475 1.121 10 1 EDCF Cn1cc(C(=O)c2ccccc2)cc1C=C1C(=O)NC(=S)NC1=O 13493202 DMPWCTNDSUVULK-UHFFFAOYSA-N 339.376 1.170 10 1 EDCF COc1cc(O)c2c(c1OC)C(=O)c1c(O)c(C)c(O)c(O)c1C2=O 14437952 QQTMCJSVLDBVKO-UHFFFAOYSA-N 346.291 1.610 10 1 EDCF biogenic N[C@@]1(c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)CCOC1 587248859 YDKSTDNVUZARFA-IBGZPJMESA-N 333.347 1.913 10 1 EDCF O=C1c2cc3c(c(O)c2C(=O)c2c(O)ccc(O)c21)[C@H]1CCO[C@@H]1O3 15147613 SPZHKAWKPSXJSF-FWCARGHBSA-N 340.287 1.801 10 1 EDCF biogenic CC(=O)[C@@H]1OC(=O)c2cc(O)cc(O)c2[C@@H]1c1ccc(O)c(O)c1 73222264 GQZNTVVDWGNHRK-HOCLYGCPSA-N 330.292 1.769 10 1 EDCF CCOC(=O)[C@@H]1c2c(O)cccc2-n2c(=O)c3ccccc3c(=O)n21 473115522 UDCZJMVJRRTNMF-HNNXBMFYSA-N 338.319 1.324 10 1 EDCF NCC(=O)OCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 64448409 PICMEZAEFPYPCS-UHFFFAOYSA-N 348.358 1.715 10 1 EDCF CCC(CO)(CO)NCc1cc2c(o1)C(=O)c1ccccc1C2=O 34494574 PTXHUTHZNDAMEN-UHFFFAOYSA-N 329.352 1.278 10 1 EDCF O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)NC3CC3)ccc21 1857654958 IAAXICRLUBVQIL-UHFFFAOYSA-N 327.361 1.903 10 1 EDCF COc1cc(C[C@@H](CO)[C@@H](CO)Cc2ccc(O)c(O)c2)ccc1O 14694403 GCAVYPNOOWBODM-CABCVRRESA-N 348.395 1.814 10 1 EDCF biogenic,in-vitro CCOC(=O)[C@H](CCSC)NC(=O)NCc1ccc(N)cc1 117855566 KLKMGXVYFUKFBN-ZDUSSCGKSA-N 325.434 1.753 10 1 EDCF in-vitro O=C1O[C@H](C(=O)O)[C@H](c2ccc(O)c(O)c2)C1=Cc1ccc(O)cc1 2356388333 ARPWMKRUUOTSGU-CVEARBPZSA-N 342.303 1.981 10 1 EDCF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nccs3)[C@H](C)[C@H]12 3825023 ICYYFEDXLOJVIO-WCTZXXKLSA-N 326.399 1.389 10 1 EDCF