smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC1=NN(C(=O)CN2CCCC2)[C@H](c2ccccc2O)C1 653729254 QXCMALUJWSSGJN-AWEZNQCLSA-N 287.363 2.137 10 1 CECF Oc1ccc2c(c1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21 13603418 MUAVMRKFQDKLEB-RHSMWYFYSA-N 283.327 2.353 10 1 CECF COc1cc(C)cc2c1C(=O)c1cccc(O)c1C2=O 13334395 PAKHOCRENVPSME-UHFFFAOYSA-N 268.268 2.485 10 1 CECF COc1ccc2c(c1O)C(=O)c1c(coc1C)C2=O 66077639 MGLGWQPFXXIQOP-UHFFFAOYSA-N 258.229 2.078 10 1 CECF O=c1cc(-c2ccc(O)c(O)c2)c2cc(O)cc(O)c2o1 1911575447 JTMLVAWTQJIGBR-UHFFFAOYSA-N 286.239 2.282 10 1 CECF O=C1c2ccccc2C(=O)[C@@]2(c3ccc(F)cc3)O[C@@H]12 169327678 MNOYMLUZONOVFW-JKSUJKDBSA-N 268.243 2.499 10 1 CECF Cc1c(Cl)cc(I)c(O)c1CN 29221245 QWEGKXTVDWVHMV-UHFFFAOYSA-N 297.523 2.417 10 1 CECF CC[C@H]1C(=O)N(CC)c2sc3ccccc3[n+]2C1=O 100967732 OPEQPLJZJLVAPP-VIFPVBQESA-N 275.353 2.222 10 1 CECF CN(C)Cc1ccc2c(c1)NC(=O)[C@H]1CCCCN21 42966081 BZEFDGXWAUOOOF-CQSZACIVSA-N 259.353 2.059 10 1 CECF CC(C)n1nnnc1NCc1ccc(N2CCCC2)cc1 95665724 LPLDHAISVBCJKA-UHFFFAOYSA-N 286.383 2.466 10 1 CECF O=S(=O)(/C=C/c1ccc(O)c(O)c1)C[C@@H]1CCCCO1 1857556606 QUVQFLNIVOLGRA-WMADIVHISA-N 298.360 2.052 10 1 CECF Cc1cc(O)c(O)c2oc(=O)c3cc(O)c(O)cc3c12 25963068 UBHGPVRGRFZAEU-UHFFFAOYSA-N 274.228 2.077 10 1 CECF CCc1cccc(CC)c1C1C(=O)N2CCCCN2C1=O 103276937 ZDFADCFDJABTKK-UHFFFAOYSA-N 286.375 2.275 10 1 CECF CO[C@@]12C=C[C@@H](CC1)[C@H]1C(=O)c3cccc(O)c3C(=O)[C@@H]12 4568281 DTYOKLBFUMXVCM-SGMVDAIASA-N 284.311 2.369 10 1 CECF CN(C)c1ccc2c(c1)CCN=C(NCc1ccco1)N2 1772581556 OPBPTXMNBDVMKN-UHFFFAOYSA-N 284.363 2.459 10 1 CECF Cc1c(O)c(O)cc2oc(=O)c3c(O)cc(O)cc3c12 201577573 OLTIPSADRLSQMI-UHFFFAOYSA-N 274.228 2.077 10 1 CECF O=C1CC(=O)C(=O)C(C[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)C1=O 169730547 KVMHUUZTAJHRJT-GRYCIOLGSA-N 290.359 2.279 10 1 CECF COCc1cc2c(cc1O)C(=O)c1cc(O)ccc1C2=O 13327870 BTNISWPIOSAYEQ-UHFFFAOYSA-N 284.267 2.020 10 1 CECF biogenic,in-vitro Oc1cc2c(cc1O)[C@H]1c3cnccc3CN[C@@H]1CC2 28763854 WYHAAMMHWQPLAP-CJNGLKHVSA-N 268.316 2.043 10 1 CECF COc1ccc(N2CC[N+]3(CC2)C[C@@H](C)O[C@H](C)C3)cc1 66111945 QWYFEMKYHMSIJA-HUUCEWRRSA-N 291.415 2.139 10 1 CECF COC[C@H](/N=[N+]([O-])/C=C/CCCCC(C)=O)[C@H](C)O 95576575 BRLWDWOZGPKZAD-XLTRDJIWSA-N 272.345 2.008 10 1 CECF COc1c(O)c(C)cc2c1C(=O)c1ccc(O)cc1C2=O 15063125 YOLAXMPGPQVJLK-UHFFFAOYSA-N 284.267 2.190 10 1 CECF biogenic,in-vitro O=C1c2c(ccc(O)c2O)C[C@H]2c3cccc(O)c3CCN12 1911577239 QEIFGYJLSOGNGI-LBPRGKRZSA-N 297.310 2.099 10 1 CECF O=C1c2ccccc2OC[C@@H]1c1ccc(O)c(O)c1 84604583 TWDHFIXQIBBLRM-LLVKDONJSA-N 256.257 2.457 10 1 CECF Nc1ccc(CCN2CCN(c3ccncc3)CC2)cc1 26675599 OJJHBVFXEBVGKG-UHFFFAOYSA-N 282.391 2.029 10 1 CECF CCn1nnnc1NCc1ccc(N2CCCCC2)cc1 95665659 ULNGFKLPLLQCOG-UHFFFAOYSA-N 286.383 2.295 10 3 CECF Cc1cc(O)cc2c1C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2 238776524 LPTRNLNOHUVQMS-GOEBONIOSA-N 288.299 2.149 10 1 CECF COC(=O)[C@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@@H]2N(C)C1 169312515 LJPQLHVXKIFWMD-BJJXKVORSA-N 298.386 2.311 10 1 CECF COc1ccc2c(c1)C(=O)c1cc(C)cc(O)c1C2=O 13334400 NXGCALZRYMGMQP-UHFFFAOYSA-N 268.268 2.485 10 1 CECF Oc1cc2c(cc1O)[C@@H]1c3ccccc3CN[C@H]1CO2 34801101 QDUNOUQOKOYLCH-LRDDRELGSA-N 269.300 2.094 10 1 CECF CN(C)c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1 13834550 GHMDRVYWXWHXLE-UHFFFAOYSA-N 280.331 2.395 10 1 CECF [N-]=[N+]=NCCCCCCc1nc2cnnc(O)c2[nH]1 587260614 WDKZHZMKCFMIKQ-UHFFFAOYSA-N 261.289 2.472 10 1 CECF O=c1cc(-c2c(O)cccc2O)oc2ccc(O)c(O)c12 14756837 FSUHTKIYYAWNMK-UHFFFAOYSA-N 286.239 2.282 10 1 CECF O=C(O)[C@H]1Nc2c(cccc2[N+](=O)[O-])[C@@H]2C=CC[C@H]12 103114936 MUJMYRTUDRUYBU-DXBFQKDVSA-N 260.249 2.133 10 1 CECF COC[C@H](O)Cn1ccnc1N=Nc1ccccc1 254129462 PZKUHGODJAIVES-GFCCVEGCSA-N 260.297 2.306 10 3 CECF CC(C)[C@H]1Nc2ccc(S(N)(=O)=O)cc2[C@@H]2C=CC[C@@H]21 12382064 QAPGNKVYTHSMMC-TYNCELHUSA-N 292.404 2.444 10 1 CECF O=C(/C=C/C=C/c1cc(O)c(O)c(O)c1)N1CCCCC1 1857577108 XMPVKOGLTZJISF-YPCIICBESA-N 289.331 2.385 10 1 CECF O=C1OCC(c2ccc(O)c(O)c2)=C1c1ccc(O)cc1 1857774039 SWQREUPIFOIJSE-UHFFFAOYSA-N 284.267 2.271 10 1 CECF C[C@@H]1CNN=C(c2ccc(N)cc2)c2cc3c(cc21)OCO3 28004946 HUPZUQXPOIHHLK-SNVBAGLBSA-N 295.342 2.457 10 1 CECF Oc1ccccc1CN1CCN(Cc2ccccc2O)CC1 39931794 PCNZZVQSJCNPQE-UHFFFAOYSA-N 298.386 2.416 10 1 CECF O=C1c2c(OCc3ccccc3)cccc2C(=O)[C@@H]2O[C@H]12 169329577 IDPPIZDIQNTSFL-DLBZAZTESA-N 280.279 2.412 10 1 CECF Cc1ccc2c(c1)C(=O)c1c(O)ccc(O)c1C2=O 13334388 JKVKLDWULQJCIS-UHFFFAOYSA-N 254.241 2.182 10 1 CECF N[C@@H](Cc1ccc(F)cc1)c1ccc(O)c(O)c1O 45496023 RVFVMFMGJOUNPW-NSHDSACASA-N 263.268 2.185 10 1 CECF O=C(CCN1CCCCC1)c1ccc(O)c(O)c1[N+](=O)[O-] 13677664 ANEZYGMGEQMBOL-UHFFFAOYSA-N 294.307 2.065 10 1 CECF O=[N+]([O-])c1ccc(NCCSCc2c[nH]cn2)nc1 13743058 NSNPZQJPBLFXAV-UHFFFAOYSA-N 279.325 2.058 10 1 CECF Cc1c(O)ccc2c1oc(=O)c1c(O)c(O)ccc12 28571031 BTSYWVDWGBDSAM-UHFFFAOYSA-N 258.229 2.371 10 1 CECF O=C1c2ccccc2C(=O)c2[nH]c(-c3ccccn3)nc21 1857772859 RKANACTWBHLVMT-UHFFFAOYSA-N 275.267 2.247 10 1 CECF O=C(Nc1ccc(O)c(O)c1)c1cc(=O)c2ccccc2o1 72112331 VKYUNPGRRJCUNW-UHFFFAOYSA-N 297.266 2.457 10 1 CECF O=C1c2c(ccc(O)c2O)CN1CCc1ccccc1 28967061 OAOBCLOBHIVCIK-UHFFFAOYSA-N 269.300 2.296 10 1 CECF CC1=NN(C)C(=O)/C1=C/c1cn(C[C@H]2CO2)c2ccccc12 653919277 MMURYZHPXVMTSW-FEZXJWFHSA-N 295.342 2.271 10 1 CECF COc1cc(O)c2c(c1)C(=O)c1cc(C)c(OC)cc1C2=O 14814196 IJFAIEGXTMHXFQ-UHFFFAOYSA-N 298.294 2.493 10 1 CECF CN(C(=O)Oc1ccc(N)cc1)c1ccc(N)cc1 1857555706 LGXPGCOTEWMFRC-UHFFFAOYSA-N 257.293 2.486 10 1 CECF CC[C@@H]1C(=O)c2cc(OCC(=O)O)c(C)c(C)c2C1=O 49760051 QVKIGSUPXFJRIV-SECBINFHSA-N 276.288 2.172 10 1 CECF Cc1cnc2c(c1)C(=O)c1sc([N+](=O)[O-])cc1C2=O 1857632218 VTPSUNKVDFATRX-UHFFFAOYSA-N 274.257 2.135 10 1 CECF O=c1cc(CNCc2ccccc2)oc2ccc(O)c(O)c12 71341145 XPKUNHMCCOXFDZ-UHFFFAOYSA-N 297.310 2.494 10 1 CECF Oc1cc(O)c(CCCc2ccc(O)c(O)c2)c(O)c1 15113793 NSKMWMYACHYOQD-UHFFFAOYSA-N 276.288 2.390 10 1 CECF COc1cc(C)c2c(c1)C(=O)c1cccc(O)c1C2=O 13334434 IRRFPRAQKYOMSB-UHFFFAOYSA-N 268.268 2.485 10 1 CECF O=C1NC(=S)/C(=C/c2cccc(O)c2O)S1 95553327 HZDSGCIWJYNRPM-DAXSKMNVSA-N 253.304 2.223 10 1 CECF O=C(c1ccc(O)c(O)c1)c1nccc2cc(O)c(O)cc12 13470136 MXJOCCQOPDSMHV-UHFFFAOYSA-N 297.266 2.288 10 1 CECF Cc1cccc2nc3c(n12)C(=O)C(=O)c1cccnc1-3 28651720 SSOREUPMLYAZHT-UHFFFAOYSA-N 263.256 2.084 10 1 CECF COc1cc(O)c2c(c1)-c1oc(C)cc1C(=O)C2=O 1772638925 JYJMGFYTRPKCHQ-UHFFFAOYSA-N 258.229 2.348 10 1 CECF CCOC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O 5904888 FFNRJZVSUQXXOQ-UHFFFAOYSA-N 296.278 2.344 10 1 CECF COc1cc2c(cc1OC)C(=O)c1c(C)ccnc1C2=O 39128620 BNTRTCPVXKORBV-UHFFFAOYSA-N 283.283 2.183 10 1 CECF COc1cccc2c1C(=O)c1oc([C@@H](C)O)cc1C2=O 13306584 FNTNBRDMWJABMO-SSDOTTSWSA-N 272.256 2.117 10 1 CECF Cn1cc(C=C2C(=O)OC(C)(C)OC2=O)c2ccccc21 96929600 FXHKEDRULQVBFW-UHFFFAOYSA-N 285.299 2.398 10 1 CECF C[C@]1(c2c(O)cccc2O)NCCc2nc3ccccn3c21 962985723 GEQFWPJYVGHREW-QGZVFWFLSA-N 295.342 2.155 10 1 CECF Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)CC2 14643149 VBMMNHVFWRTWNL-ZDUSSCGKSA-N 290.271 2.281 10 1 CECF COc1ccc2c(=O)c3c(O)c(O)ccc3oc2c1OC 14764195 LZLVACAUDLBOKV-UHFFFAOYSA-N 288.255 2.375 10 1 CECF C[C@H]1CS(=O)(=O)CC[C@H]1/N=N/c1ccc([N+](=O)[O-])o1 71773567 FQPFGLOLUUUBIH-VZWPOLPHSA-N 287.297 2.095 10 1 CECF Oc1ccc(-c2nc3cc(O)c(O)cc3o2)cc1O 142486626 QQMDEZWOGBKTGN-UHFFFAOYSA-N 259.217 2.317 10 1 CECF O=C(/C=C/c1ccc(O)c(O)c1)Oc1ccc(O)c(O)c1 238738678 NIYQPBJUTVQCLM-QHHAFSJGSA-N 288.255 2.128 10 1 CECF COCc1c(O)cc2c(c1OC)C(=O)c1ccccc1C2=O 13327789 NVVVVKLKMLQLMW-UHFFFAOYSA-N 298.294 2.323 10 1 CECF biogenic,in-vitro COc1ccc2c(c1)C(=O)c1cc(C)c(O)c(OC)c1C2=O 14814095 WUYMQNJAKIFQPE-UHFFFAOYSA-N 298.294 2.493 10 1 CECF O=C1c2cnc3c(c2C(=O)c2cccc(O)c21)C(=O)CCC3 40380288 BNKISVQAQFKASF-UHFFFAOYSA-N 293.278 2.082 10 1 CECF Nc1ccc(CCN2C(=O)C[C@H](c3ccccc3)C2=O)cc1 169332914 IAEHZIGCNGYADA-MRXNPFEDSA-N 294.354 2.354 10 1 CECF CC(=O)CCSC(=S)NCc1cccnc1 653693883 BQYBRBAFGDMLHI-UHFFFAOYSA-N 254.380 2.168 10 1 CECF COc1cc(/C=C/c2nc3ccnc(O)c3[nH]2)cc(O)c1O 587785476 MLLACAGFJUVKJU-NSCUHMNNSA-N 299.286 2.254 10 1 CECF O=c1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)cc1-2 13519224 QFCUROSHGOWZEG-UHFFFAOYSA-N 286.239 2.234 10 1 CECF COC(=O)Cc1cc2c(cc1Cc1ccc(N)cc1)OCO2 27518564 YIMQXDNCLZDVMH-UHFFFAOYSA-N 299.326 2.304 10 1 CECF CO[C@@]12C=C[C@@H](CC1)[C@H]1C(=O)c3cccc(O)c3C(=O)[C@H]12 340864 DTYOKLBFUMXVCM-VVRHAIDGSA-N 284.311 2.369 10 1 CECF COc1cccc2c1C(=O)c1c(O)ccc([N+](=O)[O-])c1C2=O 29038303 XTJKRASOWNJZKO-UHFFFAOYSA-N 299.238 2.084 10 1 CECF COC(=O)[C@H]1C[C@H]2c3cccc4c3c(cn4C)C[C@@H]2N(C)C1 169312520 LJPQLHVXKIFWMD-NOLJZWGESA-N 298.386 2.311 10 1 CECF NC(=S)/N=N\c1c(O)[nH]c2cc(F)c(F)cc12 13126767 PXVXRUMAMVILSO-PFONDFGASA-N 256.237 2.479 10 1 CECF Nc1ccc(Oc2nn3c(N)nnc3c3ccccc23)cc1 64447553 WRXQQMQPYDIDQP-UHFFFAOYSA-N 292.302 2.234 10 1 CECF C[C@@H]1CS(=O)(=O)CC[C@H]1/N=N/c1ccc([N+](=O)[O-])o1 71773566 FQPFGLOLUUUBIH-ZKYGQHGUSA-N 287.297 2.095 10 1 CECF Cc1cccc2c1C(=O)C(=O)c1cc(O)cc(O)c1-2 13335207 QWZGTTMNKCLTMG-UHFFFAOYSA-N 254.241 2.452 10 1 CECF CO[C@@H]1C=CC2=CCN3CCc4cc(O)c(O)cc4[C@@]23C1 15203708 GNBQGLMYBIWCOO-CXAGYDPISA-N 285.343 2.066 10 1 CECF endogenous,in-man O=C(C=Cc1ccc(O)c(O)c1)NCCc1ccc(O)cc1 2356433066 VSHUQLRHTJOKTA-UHFFFAOYSA-N 299.326 2.176 10 1 CECF CSc1cc(O)cc([S@](C)=O)c1N=NC(N)=O 2356597232 ZPCRETDPXVYSMI-KRWDZBQOSA-N 273.339 2.014 10 1 CECF O=C1NC(=S)S[C@H]1Cc1c[nH]c2ccccc12 143158133 AXRZXCWUODAEQB-JTQLQIEISA-N 262.359 2.227 10 1 CECF COn1c2c(c3ccccc31)C(=O)c1ccccc1C2=O 28456982 ZPJMCHYOEAWDOT-UHFFFAOYSA-N 277.279 2.475 10 1 CECF COc1cc(OC)c2c(c1)C(=O)c1occc1C2=O 38525989 XTGKIJVFZQVMTR-UHFFFAOYSA-N 258.229 2.072 10 1 CECF O=C1C[C@H](c2ccc(O)cc2)Oc2c(O)c(O)cc(O)c21 14728446 NUNODKNZSZKXGY-GFCCVEGCSA-N 288.255 2.216 10 1 CECF biogenic,in-vitro CN(CCO)c1ccc(-c2nc3ncc(F)cc3[nH]2)cc1 587193118 SQHNNITZKGMLOG-UHFFFAOYSA-N 286.310 2.193 10 1 CECF COc1ccc2c(c1)C(=O)c1cc([C@@H](C)O)oc1C2=O 14451207 ZVKJFGDMUMNPDZ-SSDOTTSWSA-N 272.256 2.117 10 1 CECF CC1=NN(C(N)=S)C(=O)[C@@H]1N=Nc1ccc(Cl)cc1 263591935 QBPNMKUZSYLVCR-SECBINFHSA-N 295.755 2.254 10 3 CECF O=C1c2ccccc2C(=O)c2[nH]c(-c3cscn3)nc21 1857769600 TYUCXCJOXMYOTN-UHFFFAOYSA-N 281.296 2.309 10 1 CECF N=C(N)Nc1ccc(NC(=O)Nc2ccc(N)cc2)cc1 49031374 HQVRFSDESLBTRV-UHFFFAOYSA-N 284.323 2.218 10 1 CECF O=C(Cn1cnc2ccccc21)c1ccc(O)c(O)c1 45387849 ILEKMJJREWCPRD-UHFFFAOYSA-N 268.272 2.330 10 1 CECF Cc1cc(O)c(O)c2oc3cc(O)cc(O)c3c(=O)c12 14761284 REMPMEBGVJJOHV-UHFFFAOYSA-N 274.228 2.077 10 1 CECF CCN(CC)c1ccc2c(c1Cl)CN1CC(=O)NC1=N2 29207287 JBRUFHWOTAXGBW-UHFFFAOYSA-N 292.770 2.119 10 1 CECF CCOC(=O)n1nc(N)c(/N=N/c2ccc(O)cc2)c1N 299858552 DSRDBEILHZPCPS-FOCLMDBBSA-N 290.283 2.173 10 1 CECF Cc1cc(O)c2c(c1)C(=O)c1cc(O)ccc1C2=O 13334399 CABAPJGWBVFEQH-UHFFFAOYSA-N 254.241 2.182 10 1 CECF endogenous,in-man O=C1OC(=Cc2ccc(O)c(O)c2)[C@@H]2C=CC=C(O)[C@H]12 2356377612 GKIXLVBTAVQQEV-LKFCYVNXSA-N 272.256 2.240 10 1 CECF Oc1ccc2c(c1)C[C@@H]1NCCc3cc(O)c(O)c-2c31 5677719 GNBUDZOMWVAXAN-LBPRGKRZSA-N 269.300 2.213 10 1 CECF COc1cc(C)c(O)c2c1C(=O)c1ccccc1C2=O 13334385 ZCYWBTZIWLDHTK-UHFFFAOYSA-N 268.268 2.485 10 1 CECF C[C@H]1OC(=O)Cc2c3c(c(O)c(O)c21)OC(C)(C)CC3 13460555 KJPBBHSWGGVSHR-SSDOTTSWSA-N 278.304 2.362 10 1 CECF N[C@@H]1C[C@@H]2CCCC[C@H]2C[C@]1(O)c1ccc(O)c(O)c1 169344341 CDYZURNKDCBCAG-QMMBQJITSA-N 277.364 2.213 10 1 CECF C[C@H](/N=N/c1ccc2nncn2n1)c1ccccn1 169691737 KBXWUOOMASLBQO-FZQCLQRZSA-N 253.269 2.364 10 1 CECF Oc1ccc([C@H]2CC(c3ccc(O)cc3O)=NN2)cc1 95589707 PMVTZXKZZOVTPW-CYBMUJFWSA-N 270.288 2.242 10 1 CECF COc1cc2c(c(OC)c1OC)C(=O)c1ccccc1C2=O 14775077 SODIHNOHBGHBIQ-UHFFFAOYSA-N 298.294 2.488 10 1 CECF O=C1c2ccccc2-c2nn(-c3ccccc3)c(=O)cc21 14970113 AEKBWRQGPIIVHR-UHFFFAOYSA-N 274.279 2.444 10 1 CECF Oc1cc2c(cc1O)[C@@H]1Cc3cc(O)c(O)cc3[C@H](C2)O1 6524640 LEIBYHQUQBIAHJ-HOTGVXAUSA-N 286.283 2.420 10 1 CECF CN(C)c1ccc([C@@H]2NNCc3nc4ccccc4n32)cc1 84669298 SRJWDFLYKGLSFZ-QGZVFWFLSA-N 293.374 2.257 10 1 CECF O=C1OC(=Cc2ccc(O)c(O)c2)[C@H]2C=CC=C(O)[C@H]12 2356377615 GKIXLVBTAVQQEV-YMTOWFKASA-N 272.256 2.240 10 1 CECF Cc1cnc2c(c1)C(=O)c1nccc(Cl)c1C2=O 8559 TXLIUUIPIQEOQN-UHFFFAOYSA-N 258.664 2.214 10 1 CECF O=c1[nH]c2ccncc2n1Cc1cc(Cl)ccc1O 29394312 CGRYHMWNZXVDKE-UHFFFAOYSA-N 275.695 2.132 10 1 CECF COc1c(C)ccc2c1C(=O)c1cc(O)c(O)cc1C2=O 226019717 AWTFBLZFPPBBCI-UHFFFAOYSA-N 284.267 2.190 10 1 CECF CN(C)c1ccc(CNc2ncnc3cc(N)ncc23)cc1 13743471 GDHQNZFWQPKIKO-UHFFFAOYSA-N 294.362 2.285 10 1 CECF O=C1c2ccc(O)cc2OC[C@H]1c1ccc(O)c(O)c1 14811617 NIUUFTCRUDJDHY-NSHDSACASA-N 272.256 2.162 10 1 CECF endogenous,in-man CC1=C[C@H]2C(=O)c3cccc(O)c3C(=O)[C@@H]2C(O)=C1 100152933 RJOOIZGQOJJWMS-RNCFNFMXSA-N 256.257 2.405 10 1 CECF CC1=NN(C(N)=S)C(=O)[C@H]1/N=N\c1ccc(C)cc1C 5968008 FSOGLFMMOPZSSF-YOJQOHNYSA-N 289.364 2.217 10 1 CECF COc1cccc([C@@]23O[C@H]2C(=O)c2ccccc2C3=O)c1 169327703 ZLWOUHFRKCNNST-IRXDYDNUSA-N 280.279 2.369 10 1 CECF CC(C)OC1=NNC(=O)/C1=C/c1c[nH]c2ccccc12 102977873 RRUJKDOVAZSBLK-GHXNOFRVSA-N 269.304 2.420 10 1 CECF O=C1O/C(=C\c2ccc(O)c(O)c2)[C@H]2C=CC=C(O)[C@@H]12 238738633 GKIXLVBTAVQQEV-IAQOZEMSSA-N 272.256 2.240 10 1 CECF O=C(Cc1ccccc1)c1ccc(O)c(O)c1[N+](=O)[O-] 13677658 WQKGHRQZAOQUHW-UHFFFAOYSA-N 273.244 2.431 10 1 CECF in-vivo COc1cccc2c1C(=O)c1ncc(C)cc1C2=O 40936848 BTDANCMBBKHPDW-UHFFFAOYSA-N 253.257 2.174 10 1 CECF CCc1ccnc2c1C(=O)c1sc([N+](=O)[O-])cc1C2=O 1857632963 XBBRCHJLBIWCPK-UHFFFAOYSA-N 288.284 2.389 10 1 CECF Cc1c(O)c(O)cc2c1[C@@H](c1ccc(O)cc1)CNCC2 26396331 DTGMXOHYVKKNMC-CQSZACIVSA-N 285.343 2.389 10 1 CECF C[C@@H]1OC(=O)c2c3c(c(O)c(O)c21)OC(C)(C)CC3 15248846 VXRIEWIAVSRHJN-LURJTMIESA-N 264.277 2.433 10 1 CECF COc1ccc2c(c1)C(=O)c1oc(C(C)=O)cc1C2=O 13306868 VFSZKXSSCLAMNZ-UHFFFAOYSA-N 270.240 2.266 10 1 CECF COc1cnc2c(c1C)C(=O)c1ccc(O)c(OC)c1-2 238745013 GMXXEHJUNYYXEP-UHFFFAOYSA-N 271.272 2.324 10 1 CECF O=C(c1cc(O)c(O)c(O)c1)c1c[nH]c2ccc(O)cc12 1857616554 YJGBBMNILRMDDI-UHFFFAOYSA-N 285.255 2.221 10 1 CECF Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CO2 34801104 QDUNOUQOKOYLCH-MLGOLLRUSA-N 269.300 2.094 10 1 CECF CCOC(=O)[C@H]1Nc2ccc(C(=O)O)cc2[C@@H]2C=CC[C@@H]12 12956171 LQFSYWYGZHWLIW-GYSYKLTISA-N 287.315 2.402 10 1 CECF COc1ccc2c(c1O)C(=O)c1ccc(C)c(O)c1C2=O 14814087 JJTIQZJKQCQNJK-UHFFFAOYSA-N 284.267 2.190 10 1 CECF endogenous,in-man CC(C)(C)[C@H]1Cc2c(ccc(O)c2O)[C@H](CN)O1 26571262 OOZQGBSETLAPCT-NWDGAFQWSA-N 251.326 2.085 10 1 CECF COc1ccc2c(c1)[n+]([O-])c1c3ccccc3ccc1[n+]2[O-] 49807671 JSVJGTLUXJDPKJ-UHFFFAOYSA-N 292.294 2.422 10 1 CECF CCc1nc2c(n1CC)C(=O)c1ccccc1C2=O 13215808 PQKLSPBEOLYTKF-UHFFFAOYSA-N 254.289 2.241 10 1 CECF O=C1c2[nH]cc3c2C(=NCC3)c2[nH]nc(-c3ccccc3)c21 13687173 PRNGOKLUUQIQJD-UHFFFAOYSA-N 288.310 2.343 10 1 CECF COc1cnc2c(c1C)C(=O)c1c-2ccc(O)c1OC 14814991 XAYVWBQWELIOMO-UHFFFAOYSA-N 271.272 2.324 10 1 CECF CN1CCc2cccc3c2[C@H]1C[C@@H]1CCC(=O)C(=O)[C@@H]31 169716769 NLIWQAVLHDWOTE-NORZTCDRSA-N 269.344 2.251 10 1 CECF Oc1ccc([C@@H]2OCCc3cc(O)c(O)cc32)cc1O 84653708 OLEHILHKGHOVLE-HNNXBMFYSA-N 274.272 2.171 10 1 CECF CN1CCC(=O)N([C@H](CN=[N+]=[N-])c2ccccc2)CC1 12474773 NNVJSATXHDIBMW-CYBMUJFWSA-N 273.340 2.202 10 3 CECF O=c1cc[c-](C/N=N/c2ccc([N+](=O)[O-])cn2)c(O)c1 169691974 MMAMGWDYFOZKRQ-CCEZHUSRSA-N 273.228 2.058 10 1 CECF Oc1ccc2c(c1)O[C@@H]1c3cc(O)c(O)cc3CO[C@H]1C2 14683102 RKLUSMDAKQQQRH-JKSUJKDBSA-N 286.283 2.378 10 1 CECF O=C(Nc1ccc(O)c(O)c1)c1coc2ccccc2c1=O 72113007 JABMQYLMUUGRPZ-UHFFFAOYSA-N 297.266 2.457 10 1 CECF CN[C@@H](C)c1cc2c(o1)C(=O)c1ccccc1C2=O 1857766794 GEWDOBAKKOSXFW-QMMMGPOBSA-N 255.273 2.335 10 1 CECF COc1ccc(O)c2c1C(=O)c1coc(C)c1C2=O 14490613 QRJSQPCKVDNLNN-UHFFFAOYSA-N 258.229 2.078 10 1 CECF biogenic,in-vitro Cc1ccc2c(c1)C(=O)[C@@H](O)[C@H](c1cccc(O)c1O)O2 1772637997 IFQCRXYXQBZYGP-CVEARBPZSA-N 286.283 2.084 10 1 CECF CC(C)N[C@@H]1[C@@H]2CC[C@@H](C2)[C@@]1(O)c1ccc(O)c(O)c1 27983455 KEUBXSDYVDQAIJ-OXUXUCFPSA-N 277.364 2.082 10 1 CECF Cc1ccc2c(c1)C(=O)c1c(O)cc(O)cc1C2=O 196512721 MVBDFLSLETZWHN-UHFFFAOYSA-N 254.241 2.182 10 1 CECF Cc1ccc2c(c1)O[C@H](c1cccc(O)c1O)[C@H](O)C2=O 1772572265 SNTZNEHFCXLJRU-HZPDHXFCSA-N 286.283 2.084 10 1 CECF O=C1NC(=S)S[C@@H]1Cc1c[nH]c2ccccc12 143157912 AXRZXCWUODAEQB-SNVBAGLBSA-N 262.359 2.227 10 1 CECF CN1C[C@H](CN)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21 39384273 VZMIIYFDQQAANA-SGIREYDYSA-N 269.392 2.097 10 1 CECF CN1C(=O)[C@H](N=Nc2ccc([N+](=O)[O-])cc2)SC1=S 254043045 HHLAJTWCKSBJFA-MRVPVSSYSA-N 296.333 2.495 10 3 CECF Cc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O 13334432 BXWJOXJOMFDQNV-UHFFFAOYSA-N 254.241 2.182 10 1 CECF in-vitro COc1ccc([C@]23O[C@@H]2C(=O)c2ccccc2C3=O)cc1 169327708 WNBYZRDRRKXIQD-IAGOWNOFSA-N 280.279 2.369 10 1 CECF O=C1c2ccccc2OC[C@H]1c1ccc(O)c(O)c1 84604581 TWDHFIXQIBBLRM-NSHDSACASA-N 256.257 2.457 10 1 CECF COc1cccc2c1C(=O)c1cc(C)cc(O)c1C2=O 13334396 RFURGWSMUIAQQO-UHFFFAOYSA-N 268.268 2.485 10 1 CECF COC(=O)/C=C/[C@H]1CCCN1c1ccc(OC)cc1 205838692 FOBJFWQUZCFVJG-OFFHKIPUSA-N 261.321 2.393 10 3 CECF C[C@H](C(=O)c1ccc(O)c(O)c1O)c1ccc(O)cc1 64560765 XTSWJTBIEXVATN-QMMMGPOBSA-N 274.272 2.495 10 1 CECF endogenous,in-man CCn1cc2c3c(cccc31)[C@H]1C[C@@H](C(N)=O)CN(C)[C@@H]1C2 27721217 NJQSRXRZIZCZEZ-XNRPHZJLSA-N 297.402 2.107 10 1 CECF Cc1nc(N)nc(N)c1CCCCc1ccc(N)cc1 13283453 BMXHTXHAMTYHRA-UHFFFAOYSA-N 271.368 2.097 10 1 CECF Cc1cc2c(cc1N1CCCCC1)NC1=NC(=O)CN1C2 29206669 YFXRTXJWCAUCBU-UHFFFAOYSA-N 284.363 2.109 10 1 CECF CCOc1cccc(C(=O)c2ccc(O)c(O)c2O)c1 3978516 GIPLQLQEWXCSIX-UHFFFAOYSA-N 274.272 2.433 10 3 CECF biogenic,in-vitro O=C1c2ccccc2C(=O)[C@H]2OC(c3ccc(F)cc3)=N[C@H]12 1772608144 MPHSOOSWRQUSHA-CJNGLKHVSA-N 295.269 2.419 10 1 CECF CCc1cnc2c(c1)C(=O)c1cc(CC)cnc1C2=O 28366910 UHANIIFWUVXSSL-UHFFFAOYSA-N 266.300 2.377 10 1 CECF CC(=O)c1c(C)cc2c(c1O)C(=O)c1c(O)cccc1C2=O 13306122 UJAUUBWKJZBYOD-UHFFFAOYSA-N 296.278 2.384 10 1 CECF OCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 13509357 SWOYTIGXQORDEW-CQSZACIVSA-N 297.354 2.212 10 1 CECF COc1ccc(N2CCC(c3cnc(N)nc3N)CC2)cc1 29206205 VTQGRSGUJPAUPZ-UHFFFAOYSA-N 299.378 2.034 10 1 CECF O=C(Cc1ccc(O)c(O)c1)OCCc1ccc(O)cc1 95604192 MWKVWDMWUICTPB-UHFFFAOYSA-N 288.299 2.132 10 1 CECF Oc1ccc(-c2cc(/C=C3\CN4CC[C@H]3C4)on2)cc1O 26664014 OLMGQTCURTUFHE-FIJZOYEMSA-N 284.315 2.472 10 1 CECF COc1cc(O)c2c(c1)C(=O)c1ccc(C)c(O)c1C2=O 14814399 BCNHHRYIFDJCQS-UHFFFAOYSA-N 284.267 2.190 10 1 CECF CO[C@@H](C)/C=C\c1coc2cc(O)c(O)cc2c1=O 238785818 PSJCUIWULVTHIX-VEMNSZJBSA-N 262.261 2.252 10 1 CECF O=c1c(O)c(-c2ccccc2)oc2c(O)c(O)cc(O)c12 5934505 WQUAABPUMMPCJB-UHFFFAOYSA-N 286.239 2.282 10 1 CECF CN(C)c1ccc(/C=C/c2cn(CC[18F])nn2)cc1 103073429 UZDWIFHSEAUJKX-QRZRGQNWSA-N 259.319 2.484 10 1 CECF O=C1c2ccccc2C(=O)[C@@H]2N=C(c3ccc(F)cc3)O[C@H]12 1772608143 MPHSOOSWRQUSHA-BBRMVZONSA-N 295.269 2.419 10 1 CECF Cc1ccc2c(c1)O[C@@H](c1cccc(O)c1O)[C@@H](O)C2=O 1772572264 SNTZNEHFCXLJRU-HOTGVXAUSA-N 286.283 2.084 10 1 CECF Cc1cc(C)c([C@H]2C(=O)N3CCC[C@H](C)N3C2=O)c(C)c1 103274711 ZMXHUQUFBZXJOB-ZFWWWQNUSA-N 286.375 2.464 10 1 CECF NCc1c(O)c(Br)cc2ncccc12 27655846 NFBMVXFKSHYIJL-UHFFFAOYSA-N 253.099 2.162 10 1 CECF Oc1cc2c3c(c1O)CCc1ccccc1[C@H]3CNCC2 12356037 CRPJEBQRMATGBF-OAHLLOKOSA-N 281.355 2.474 10 1 CECF CCCCn1c2c([n+](C)c1C)C(=O)c1ccccc1C2=O 1857583992 CFMVJLGLYVMOJF-UHFFFAOYSA-N 283.351 2.197 10 1 CECF CCC[C@H](O)CC(=O)CCc1ccc(O)c(O)c1 1911582988 GCMULJFMLWJVMD-NSHDSACASA-N 252.310 2.151 10 1 CECF Cc1cc(C)c(C2C(=O)N3CCCCCN3C2=O)c(C)c1 103272820 JGHZVVIDEOQIKB-UHFFFAOYSA-N 286.375 2.465 10 1 CECF COc1cc2c(c(O)c1C)C(=O)c1c(O)cc(C)cc1C2=O 14779932 XNUGMXPCSPSWTH-UHFFFAOYSA-N 298.294 2.499 10 1 CECF biogenic,in-vitro CC[n+]1c2c(n(C3CC3)c1C)C(=O)c1ccccc1C2=O 1857581625 UFQGOQYQQZXKGS-UHFFFAOYSA-N 281.335 2.214 10 1 CECF CC(=O)c1cc(O)c2c(c1)C(=O)c1ccccc1C2=O 238750637 DMKVEEQYCQVUQC-UHFFFAOYSA-N 266.252 2.370 10 1 CECF O=C1c2ccccc2C(=O)[C@@]2(c3ccccc3)O[C@@H]12 36373949 NLSNAKRUDIWZPO-JKSUJKDBSA-N 250.253 2.360 10 1 CECF CC(=O)c1cccc2c1C(=O)c1c(O)cccc1C2=O 29129821 IUULFEHHNLFGDT-UHFFFAOYSA-N 266.252 2.370 10 1 CECF O=C(O)c1cc2c(s1)C(=O)c1ccccc1C2=O 1772622826 ZNSALOJIGCWTJH-UHFFFAOYSA-N 258.254 2.222 10 1 CECF CCCC[C@H]1Cc2c(ccc(O)c2O)[C@H](CN)O1 26574347 MMVLDBWARAYRHY-ZANVPECISA-N 251.326 2.229 10 1 CECF O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(F)c1 43121368 DWCHIHLKQCJUJX-UHFFFAOYSA-N 287.246 2.033 10 1 CECF O=C(c1ccccc1)c1ccc(O)c(O)c1[N+](=O)[O-] 13677656 ICLKAUQIPVFHOI-UHFFFAOYSA-N 259.217 2.237 10 1 CECF in-vivo CC1(C)CC[C@H](C2=NCCN2)c2ccc(O)c(O)c21 29218832 ATTWHZOVCGEJRS-JTQLQIEISA-N 260.337 2.255 10 1 CECF Cc1cn2cc(-c3ccc(O)c(O)c3O)nc2s1 96284763 UAMAHXVQDCGFBA-UHFFFAOYSA-N 262.290 2.488 10 1 CECF CC(C)(O)c1cc2c(o1)C(=O)c1ccccc1C2=O 12153607 QZQGLRFURVFIFL-UHFFFAOYSA-N 256.257 2.282 10 1 CECF CCc1cnc2c(c1)C(=O)c1sc([N+](=O)[O-])cc1C2=O 1857636062 QHORDUDGGPSMMJ-UHFFFAOYSA-N 288.284 2.389 10 1 CECF Oc1ccc(CC2=NC[C@@H](Cc3ccccc3)N2)cc1O 28013736 WOUYYMBVTCFXKN-CQSZACIVSA-N 282.343 2.253 10 1 CECF CO[C@@H](C)/C=C/c1coc2cc(O)c(O)cc2c1=O 222717133 PSJCUIWULVTHIX-RTMURIBGSA-N 262.261 2.252 10 1 CECF CC1=NN(C(N)=S)C(=O)[C@H]1/N=N\c1cccc(Cl)c1 102767664 HRWZBMNGPMIXNH-FZPGPQOYSA-N 295.755 2.254 10 1 CECF CCC[C@]1(OC)OC(=O)c2c1cc(O)c(O)c2C 72178996 CHYNVNQRYJSKBG-ZDUSSCGKSA-N 252.266 2.176 10 1 CECF in-vitro O=C1c2ccccc2C(=O)c2c(NC[C@@H]3CO3)cccc21 5593840 IQWLKDBTUNXTFR-SNVBAGLBSA-N 279.295 2.273 10 1 CECF CCN(CC)c1ccc2c(c1)OC(=O)CC(C(=O)OC)=C2 1911573764 KKOHBMFRVLWEEM-UHFFFAOYSA-N 289.331 2.398 10 1 CECF Cc1ccc2c(n1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21 28762993 QHOJNFIJAUDAJD-CXAGYDPISA-N 282.343 2.351 10 1 CECF CC[C@H](O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O 29307755 WFKGRIDENBAUSM-NSHDSACASA-N 298.294 2.317 10 1 CECF COc1ccc2c(n1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21 28763876 IBBZFQYJQGDOGF-SJKOYZFVSA-N 298.342 2.051 10 1 CECF Cc1ccnc2c1CCN[C@@H]2c1c(O)cccc1O 963081980 ABCXBPNWXRCRRJ-OAHLLOKOSA-N 256.305 2.036 10 1 CECF COc1cccc([C@]23O[C@H]2C(=O)c2ccccc2C3=O)c1 169327704 ZLWOUHFRKCNNST-DLBZAZTESA-N 280.279 2.369 10 1 CECF CC(C)=CC[C@@H](O)[C@H]1CC(=O)c2c(O)ccc(O)c2C1=O 26394016 KZMBOGBPQOULEH-NXEZZACHSA-N 290.315 2.200 10 1 CECF O=C(/C=C\c1ccc(O)c(O)c1)Oc1ccc(O)c(O)c1 238763179 NIYQPBJUTVQCLM-KXFIGUGUSA-N 288.255 2.128 10 1 CECF CC(=O)c1c(C)cc(O)c2c1C(=O)c1cccc(O)c1C2=O 13306118 UORBEWUEAVQISH-UHFFFAOYSA-N 296.278 2.384 10 1 CECF Oc1ccc(-c2cc(/C=C3/CN4CC[C@H]3C4)on2)cc1O 26663641 OLMGQTCURTUFHE-KQDRGBMMSA-N 284.315 2.472 10 1 CECF CCOC(=O)C(=O)/N=N\c1c(O)n(C)c2ccccc12 17433565 SYTOFEZCWYRGTQ-PFONDFGASA-N 275.264 2.057 10 1 CECF CN(CCCNCc1ccccn1)Cc1ccccc1O 1655206 QWFGPUPBAJNVBH-UHFFFAOYSA-N 285.391 2.399 10 1 CECF O=c1oc2cc(O)c(O)cc2cc1-c1ccc(O)c(O)c1 28645015 FXHCDYXBHSJQNX-UHFFFAOYSA-N 286.239 2.282 10 1 CECF CC(C)=CC[C@]12O[C@H]1C(=O)c1cccc(O)c1C2=O 84596830 LFQYQHFKJJMVTR-LSDHHAIUSA-N 258.273 2.265 10 1 CECF Oc1cc2c3c(c1O)CCc1ccccc1[C@@H]3CNCC2 12356038 CRPJEBQRMATGBF-HNNXBMFYSA-N 281.355 2.474 10 1 CECF O=C(O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2 13862823 BYWOUGDCDOALSG-UHFFFAOYSA-N 252.225 2.431 10 1 CECF COc1cc(C)cc2c1C(=O)c1c(OC)cc(O)cc1C2=O 40836221 OYZPCMARNWAKQF-UHFFFAOYSA-N 298.294 2.493 10 1 CECF biogenic,in-vitro CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N\c1cccc(Cl)c1 102767662 HRWZBMNGPMIXNH-IRUFBXEESA-N 295.755 2.254 10 1 CECF COC(=O)Cn1c(O)c(/N=N/C(=O)OC)c2ccccc21 101717204 XKRFJLAGDIVXIJ-CCEZHUSRSA-N 291.263 2.370 10 1 CECF Oc1cc2c(cc1O)[C@@H]1Cc3cc(O)c(O)cc3[C@@H](C2)O1 100867919 LEIBYHQUQBIAHJ-IYBDPMFKSA-N 286.283 2.420 10 1 CECF COC(=O)Cn1c(O)c(/N=N\C(=O)OC)c2ccccc21 13118361 XKRFJLAGDIVXIJ-PFONDFGASA-N 291.263 2.370 10 1 CECF CN1CCc2cccc3c2[C@H]1C[C@H]1CCC(=O)C(=O)[C@@H]31 169716770 NLIWQAVLHDWOTE-AXAPSJFSSA-N 269.344 2.251 10 1 CECF COc1c(C)cc(O)c2c1C(=O)c1cccc(O)c1C2=O 14814381 NNCFIAAUBKRACV-UHFFFAOYSA-N 284.267 2.190 10 1 CECF biogenic,in-vitro O=C1Nc2cc(CN3CCCC3)ccc2N2CCC[C@@H]12 43020479 BWHGMPCLAXAFFD-HNNXBMFYSA-N 271.364 2.203 10 1 CECF Oc1cc2c(cc1O)[C@@H]1C[C@@H]3C[C@H](O)CC[C@@H]3CN1CC2 28766048 LSXXTZLSMHANTF-COMQUAJESA-N 289.375 2.178 10 1 CECF CCn1c(COc2ccc(N)cc2)n[nH]c1=S 40954118 WYMZEDVYHUDONW-UHFFFAOYSA-N 250.327 2.122 10 1 CECF O=c1c(O)c(Nc2ccccc2)/c1=N/c1ccccc1O 101087121 VWUMJAVKYWBESU-JXAWBTAJSA-N 280.283 2.310 10 1 CECF Oc1ccc(C[C@H]2NCCc3cc4c(cc32)OCO4)cc1O 2356613982 DKKKVRUOOKYQSH-CYBMUJFWSA-N 299.326 2.256 10 1 CECF Nc1ccc(/N=N/c2cccc(S(N)(=O)=O)c2)cc1 45254295 VAOWCMBATGAWIO-FOCLMDBBSA-N 276.321 2.332 10 1 CECF in-vivo O=C1c2cccc(O)c2C(=O)c2c(-c3ccncc3)noc21 84711676 TZTBOPMIFFKCFB-UHFFFAOYSA-N 292.250 2.218 10 1 CECF O=C1C(=O)N(Cc2ccccc2O)c2ccccc21 621430169 GLYVMYPCNPXUMU-UHFFFAOYSA-N 253.257 2.122 10 1 CECF CC(C)c1nn(C)c2c1[C@H](c1cc(C=O)ccc1O)NCC2 962915920 WCLDSEPHLYWSLC-KRWDZBQOSA-N 299.374 2.297 10 1 CECF C[n+]1ccc2cc(O)c(O)c3c2c1C(=O)c1ccccc1-3 137556010 CABDITYJBLSHPQ-UHFFFAOYSA-O 278.287 2.287 10 1 CECF Oc1cc2c(cc1O)[C@H]1c3cccnc3CN[C@@H]1CC2 28763645 ZFSVGJPKLUWVIK-MLGOLLRUSA-N 268.316 2.043 10 1 CECF O=C1c2cnc3c(c2C(=O)c2cccc(O)c21)CCCC3 40827687 UWNCBDMJSNIBOU-UHFFFAOYSA-N 279.295 2.441 10 1 CECF O=C1OCC(Cc2ccc(O)c(O)c2)=C1c1ccc(O)cc1 66167169 BIFVRZJCZAIDEH-UHFFFAOYSA-N 298.294 2.357 10 1 CECF in-vitro NC(=S)/N=N/c1c(O)[nH]c2cc(F)c(F)cc12 101545038 PXVXRUMAMVILSO-CCEZHUSRSA-N 256.237 2.479 10 1 CECF CN1CCc2ccc(CO)c3c2[C@H]1Cc1ccc(O)c(O)c1-3 96272453 GLGJRQOPYRQGRY-CYBMUJFWSA-N 297.354 2.342 10 1 CECF Cc1cc(O)c([C@@H]2NCCc3ccc(O)cc32)c(O)c1 963354261 VPAGTLYQNFMQJI-MRXNPFEDSA-N 271.316 2.347 10 1 CECF O=C1c2ccc(O)c(O)c2OC[C@H]1c1ccc(O)cc1 14811638 IPNJSNNLHGSALU-NSHDSACASA-N 272.256 2.162 10 1 CECF endogenous,in-man Oc1ccc(Br)cc1[C@@H]1NCCc2nc[nH]c21 1857561361 MSKJLTSZLHEHAR-NSHDSACASA-N 294.152 2.113 10 1 CECF C[C@@H](/N=N/c1ccc2nncn2n1)c1ccccn1 169691736 KBXWUOOMASLBQO-HOBGCTPMSA-N 253.269 2.364 10 1 CECF COc1ccc2c(c1)C(=O)c1cc(C(C)=O)oc1C2=O 14451211 MXOJSPQFKNLVEH-UHFFFAOYSA-N 270.240 2.266 10 1 CECF O=C1c2ccccc2C(=O)[C@]2(c3ccccc3)O[C@@H]12 137150603 NLSNAKRUDIWZPO-HOTGVXAUSA-N 250.253 2.360 10 1 CECF [N-]=[N+]=NCCN1CCN(Cc2ccccc2)CCC1=O 12474299 UCRLLEIDKLUFMZ-UHFFFAOYSA-N 273.340 2.031 10 3 CECF Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O 13334406 OGURMTXRUQGVMS-UHFFFAOYSA-N 254.241 2.182 10 1 CECF biogenic,in-vitro COc1cc(OC)c2c(c1)C(=O)c1ccc(C)c(O)c1C2=O 13454705 ZGXXIZXPGKHJTM-UHFFFAOYSA-N 298.294 2.493 10 1 CECF COc1ccc2c(c1O)C(=O)c1cc(C)ccc1C2=O 13334368 ZIELFTZBQVKRBG-UHFFFAOYSA-N 268.268 2.485 10 1 CECF COc1ccc2c(c1O)C(=O)c1cccc(OC)c1C2=O 14775099 NPFWBCDZVRHCNB-UHFFFAOYSA-N 284.267 2.185 10 1 CECF COc1ccc2[nH]c(-c3ccc(N(C)CCO)cc3)nc2n1 587192788 CVFZGKOIXJANGB-UHFFFAOYSA-N 298.346 2.062 10 1 CECF CN1c2ccc(O)c(O)c2C(=O)[C@@H]1C(Cl)(Cl)Cl 2356832209 IAELTCTZIGJFAN-SECBINFHSA-N 296.537 2.469 10 1 CECF Cc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O 38778360 PKUBGLYEOAJPEG-UHFFFAOYSA-N 268.268 2.490 10 1 CECF N[C@H](Cc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1O 40422970 HJQGJCPFDSTGMV-CYBMUJFWSA-N 274.276 2.249 10 1 CECF O=Cc1cn(-c2ccc(O)cc2)nc1-c1ccc(O)c(O)c1 49802554 CLTALQVMLFLOAO-UHFFFAOYSA-N 296.282 2.469 10 1 CECF CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](C(=O)O)N2 2573383 MCLDLXLZBMYXOG-WDMOLILDSA-N 287.315 2.402 10 1 CECF C/C=C(\C(=O)O)[C@H](NCc1ccc(N)cc1)C(C)C 96283447 NCWHLVDRDBQEIS-HNFXJGKRSA-N 262.353 2.414 10 1 CECF Oc1cc2c(cc1O)[C@H]1c3ccc(F)nc3CN[C@@H]1CC2 28763201 UVPIZMCLGBXZAJ-BDJLRTHQSA-N 286.306 2.182 10 1 CECF O=C1c2cc[nH]c2C(=O)c2c(-c3ccc(O)cc3)c[nH]c21 45284892 JYEWLVFVUNXESQ-UHFFFAOYSA-N 278.267 2.491 10 1 CECF Cn1c(=O)c2cccc(Cl)c2c(=O)n1CCCN=[N+]=[N-] 169350360 ZQVPAQVYVXHHGZ-UHFFFAOYSA-N 293.714 2.054 10 1 CECF COc1ccccc1[C@]12O[C@@H]1C(=O)c1ccccc1C2=O 169327693 MSPNONLGWLLOJR-IAGOWNOFSA-N 280.279 2.369 10 1 CECF COc1ccc2c(c1)C(=O)c1c(O)cc(C)cc1C2=O 13334404 CBDWBGCZJGOSMX-UHFFFAOYSA-N 268.268 2.485 10 1 CECF biogenic,in-vitro COc1cc2c(c(C)c1OC)C(=O)c1c(O)cccc1C2=O 21988824 ZNWUXECLSWKRRH-UHFFFAOYSA-N 298.294 2.493 10 1 CECF CO[C@@H](C)C=Cc1coc2cc(O)c(O)cc2c1=O 2356738966 PSJCUIWULVTHIX-QMMMGPOBSA-N 262.261 2.252 10 1 CECF COC1=C[C@H]2C(=O)c3cc(C)cc(O)c3C(=O)[C@@H]2C(O)=C1 85644850 KZXBZVDIQWOGQH-YGRLFVJLSA-N 286.283 2.298 10 1 CECF in-vitro O=C1c2ccncc2C(=O)c2c1[nH]c1ccc([N+](=O)[O-])cc21 1857749311 QEAUMTMNVYQYLG-UHFFFAOYSA-N 293.238 2.247 10 1 CECF CC(=O)c1c2c(n3ccccc13)C(=O)c1cccnc1C2=O 40845255 SPDNASOLUIGJGA-UHFFFAOYSA-N 290.278 2.312 10 1 CECF O=C1c2ccccc2C(=O)[C@]2(c3ccc(F)cc3)O[C@H]12 169327683 MNOYMLUZONOVFW-CVEARBPZSA-N 268.243 2.499 10 1 CECF CN(C)c1ccc(/C=C/c2cc(=O)c(O)c[nH]2)cc1 1772618714 VFBBMTCLBQBUGK-ZZXKWVIFSA-N 256.305 2.317 10 1 CECF COc1c(O)c(C)cc2c1C(=O)c1cc(O)ccc1C2=O 13334334 SYZGQXAQQBQVRF-UHFFFAOYSA-N 284.267 2.190 10 1 CECF O=C1C(=O)c2nn(-c3ccccc3)nc2-c2ccccc21 3153796 KDKORSNHTOHNMW-UHFFFAOYSA-N 275.267 2.313 10 1 CECF COc1ccc([C@H]2C(=O)C(=O)[C@H]2NCCC(C)(C)C)cc1 28474528 VZASBGNUYRGRGZ-KGLIPLIRSA-N 289.375 2.325 10 1 CECF COc1cc(OC)c2c(=O)c3ccc(O)c(O)c3oc2c1 14764388 UWYJVMLBMYBZSD-UHFFFAOYSA-N 288.255 2.375 10 1 CECF O=C1CN2Cc3c(ccc(N4CCCC4)c3Cl)NC2=N1 29205396 BYJCMMWJPPQCJN-UHFFFAOYSA-N 290.754 2.064 10 1 CECF NCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 28462657 NFOKUPWESJNCLN-UHFFFAOYSA-N 290.322 2.172 10 1 CECF CCOc1ccc2c(c1)c(/N=N/C(=N)N)c(O)n2C 101743996 TUUYLRZUZDXKJH-FOCLMDBBSA-N 261.285 2.260 10 1 CECF O=C1c2ccccc2C(=O)c2[nH]c(-c3cccnc3)nc21 1857768302 SLWSYXMFEOYUBT-UHFFFAOYSA-N 275.267 2.247 10 1 CECF Cc1c(O)c(O)cc2c1CCNC[C@@H]2c1ccc(O)cc1 26387005 PZOZQUBWUKZUMM-OAHLLOKOSA-N 285.343 2.389 10 1 CECF COc1c(O)cc2c(c1OC)-c1nccc(C)c1C2=O 6071993 BZDOUYRDEWHTCN-UHFFFAOYSA-N 271.272 2.324 10 1 CECF NC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccccc1O 73169336 ABTKTFNKOBFIJS-ZDUSSCGKSA-N 297.314 2.328 10 1 CECF C/C=C(\C(=O)O)[C@@H](NCc1ccc(N)cc1)C(C)C 96283448 NCWHLVDRDBQEIS-YLIUPVCFSA-N 262.353 2.414 10 1 CECF CCCCN(CCCC)/N=N/c1[nH]cnc1C(N)=O 18154981 CDUPNWMGNOZCTH-WUKNDPDISA-N 266.349 2.410 10 1 CECF COc1cc(-c2ccc(O)c(O)c2)cc(OC)c1O 13377054 ZZOCAYOGNJRKQA-UHFFFAOYSA-N 262.261 2.488 10 1 CECF Cc1[nH]cnc1CSCCNc1cc(C(=O)O)ccn1 40466819 LIZBISHDVMDIKM-UHFFFAOYSA-N 292.364 2.157 10 1 CECF O=[N+]([O-])c1cc(O)c(O)c2c1[C@@H]1CNCc3cccc(c31)C2 13479447 SSSFLCBJDVGFJA-LLVKDONJSA-N 298.298 2.145 10 1 CECF O=C1c2ccccc2C(=O)[C@@]2(c3ccc(F)cc3)O[C@H]12 169327681 MNOYMLUZONOVFW-HZPDHXFCSA-N 268.243 2.499 10 1 CECF Cc1c(O)c(O)cc2c1CCNC[C@H]2c1ccc(O)cc1 26387009 PZOZQUBWUKZUMM-HNNXBMFYSA-N 285.343 2.389 10 1 CECF COC(=O)[C@@H]1C[C@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1 29487058 LJPQLHVXKIFWMD-IVMMDQJWSA-N 298.386 2.311 10 1 CECF CCCN1CCN=C1c1cc2cc(O)c(O)cc2o1 64516189 DNXQLSDNWAXAJX-UHFFFAOYSA-N 260.293 2.316 10 1 CECF Cc1cc(C(=O)O)c(C)n1-c1ccc(O)c(C(=O)O)c1 95582911 XMHLCCMYHAZFEK-UHFFFAOYSA-N 275.260 2.196 10 1 CECF O=c1c(-c2cc(O)c(O)c(O)c2)coc2cc(O)ccc12 14759059 YFVNYAXYZNDLIY-UHFFFAOYSA-N 286.239 2.282 10 1 CECF O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)c(O)cc12 40938359 BYXJBJUCNOOYRF-UHFFFAOYSA-N 286.239 2.282 10 1 CECF O=C1NN(c2ccccc2)C(=O)C1=CNc1ccccc1 2356852191 QNXPCSMGLNDYEZ-UHFFFAOYSA-N 279.299 2.060 10 1 CECF CC(=O)c1ccc2c(c1O)C(=O)c1c(O)cc(C)cc1C2=O 13306126 YGNQAMZXZREENF-UHFFFAOYSA-N 296.278 2.384 10 1 CECF O=C1C[C@H](c2cccc(O)c2O)Oc2c(O)cc(O)cc21 85592076 IPJPEHHOBJDDIZ-CYBMUJFWSA-N 288.255 2.216 10 1 CECF in-vitro CCN(CC)/[N+]([O-])=N\Oc1ccc([N+](=O)[O-])cc1 40567074 YZDIQSVEUOCXTI-SDNWHVSQSA-N 254.246 2.108 10 1 CECF COc1cc(/C=C/c2nc3c(N)ccnc3[nH]2)cc(O)c1O 587785844 OSHUZKXOSVDWSC-NSCUHMNNSA-N 298.302 2.130 10 1 CECF COc1cccc2c1C(=O)c1oc(C(C)=O)cc1C2=O 13306577 MJECPNPQIJZAKW-UHFFFAOYSA-N 270.240 2.266 10 1 CECF Cc1n(CC(C)C)c2c([n+]1C)C(=O)c1ccccc1C2=O 17353738 NTSKAPMBEDDNOB-UHFFFAOYSA-N 283.351 2.052 10 1 CECF CN(c1ccc(N)cc1)c1nc(=O)c2cccnc2s1 148547786 TXYCCDNMHKWRFF-UHFFFAOYSA-N 284.344 2.402 10 1 CECF Cc1ccc2c(c1O)C(=O)c1cccc(O)c1C2=O 6071443 AJCZWDJTCCZJJT-UHFFFAOYSA-N 254.241 2.182 10 1 CECF Nc1ccc(Oc2ccc(NC3=NCCN3)cc2)cc1 49037269 QQGUJLMHSMSEKC-UHFFFAOYSA-N 268.320 2.432 10 1 CECF O=C(CNc1nc2ccccc2[nH]1)c1ccc(O)c(O)c1 45366638 ONHOEPQQKCJUSE-UHFFFAOYSA-N 283.287 2.269 10 1 CECF CN1CCc2cc(O)c(CN)cc2[C@H](c2ccccc2)C1 299830252 MEJNSTSZPFFDHJ-KRWDZBQOSA-N 282.387 2.471 10 1 CECF CN1[C@H]2C[C@@H]3C(=O)OC[C@H]3[C@H]1Cc1c2n(C)c2ccccc12 2356541543 KPCQTOKITJYXQO-XNISGKROSA-N 296.370 2.269 10 1 CECF CN(C)/N=N/c1ccc2c3c(cccc13)C(=O)NC2=O 1772582153 RCCIMUQNZNCRRI-WUKNDPDISA-N 268.276 2.284 10 1 CECF COc1cc2c(cc1O)C(=O)c1cc(C)ccc1C2=O 13334430 RANOPUOYYZZASD-UHFFFAOYSA-N 268.268 2.485 10 1 CECF CCCCOC(=O)N1C/C(=C(\C)CN=[N+]=[N-])C1=O 26375613 YZIOBODPDXCTBX-HJWRWDBZSA-N 252.274 2.392 10 1 CECF O=C(C(=O)c1cn(Cc2ccccc2)nn1)c1ccccc1 96932355 IRDYBBGPXCSJCP-UHFFFAOYSA-N 291.310 2.392 10 1 CECF COc1cc2c(c(O)c1OC)[C@H](C)[N+](C)(C)CC2 14724850 ZARLYMQBOSEMJI-VIFPVBQESA-O 252.334 2.103 10 1 CECF O=[N+]([O-])c1ccc2c(c1)c(O)nn2Cc1ccccc1O 39174824 RZBDOGRREZWDPD-UHFFFAOYSA-N 285.259 2.404 10 1 CECF CC(=O)c1c(O)cc(C)o/c1=N\c1ccccc1O 617969716 HTPRIHVVOCLSFG-PFONDFGASA-N 259.261 2.434 10 1 CECF Cc1c(O)c(O)cc2c1[C@H](c1ccc(O)cc1)CNCC2 26396327 DTGMXOHYVKKNMC-AWEZNQCLSA-N 285.343 2.389 10 1 CECF COc1ccc(C[C@H](N)c2ccc(O)cc2O)cc1 40976105 KCNPJAMCEYNYRS-AWEZNQCLSA-N 259.305 2.349 10 1 CECF Cc1cc2c(c(C)n1)C(=O)c1c(O)cccc1C2=O 138884613 TXMYNMWCWKUYRD-UHFFFAOYSA-N 253.257 2.179 10 1 CECF Oc1cc2c(cc1O)[C@H]1Cc3cc4c(cc3[C@@H](C2)N1)OCO4 27865982 PKRCIVOCUNHSBA-CHWSQXEVSA-N 297.310 2.311 10 1 CECF COc1cc(O)c2c(c1)C(=O)c1cc(O)c(C)cc1C2=O 238740411 KIGJZKJZLJUDMX-UHFFFAOYSA-N 284.267 2.190 10 1 CECF CC(C)CN1C(=O)[C@@H](C)C(=O)[n+]2c1sc1ccccc12 100978929 REOIPGDGJDYWAJ-SNVBAGLBSA-N 289.380 2.468 10 1 CECF CN(C)c1ccc(C(N)=C2C=CC(N(C)C)C=C2)cc1 2356838693 MCDPDEOPHDSTMY-UHFFFAOYSA-N 269.392 2.479 10 1 CECF COC(=O)/C(=C/c1ccc2c(c1)OCO2)CN=[N+]=[N-] 95562034 SXZCHHAWFSFKGC-RUDMXATFSA-N 261.237 2.282 10 1 CECF O=C(Cc1ccc(O)c(O)c1)NCc1c[nH]c2ccccc12 6583706 GMLFWELXYTZCNK-UHFFFAOYSA-N 296.326 2.438 10 1 CECF CCOC(=O)C(=O)/N=N\c1c(O)[nH]c2ccccc12 13125784 YGEPQINLIMIKPR-PFONDFGASA-N 261.237 2.047 10 1 CECF COc1cc2c(c(O)c1OC)C(=O)c1c(coc1C)C2=O 2356653191 FSDLITFTXNPSSN-UHFFFAOYSA-N 288.255 2.086 10 1 CECF O=C1c2cccc(OCc3ccccc3)c2C(=O)[C@H]2O[C@H]12 169329580 IDPPIZDIQNTSFL-IAGOWNOFSA-N 280.279 2.412 10 1 CECF C[C@@H]1CS(=O)(=O)CC[C@@H]1/N=N/c1ccc([N+](=O)[O-])o1 71773564 FQPFGLOLUUUBIH-FNAQZLKLSA-N 287.297 2.095 10 1 CECF CC(=O)c1c2c(n3ccccc13)C(=O)c1ncccc1C2=O 40394333 YAQCCSGFBJCUTD-UHFFFAOYSA-N 290.278 2.312 10 1 CECF Cc1cc(=O)n2[nH]c(N)c(/N=N/c3ccccc3)c2n1 169688866 FTXNLGYWHZFNMN-WUKNDPDISA-N 268.280 2.329 10 1 CECF CCCCCc1cc(O)cc(O)c1[C@@H]1COCCN1C=O 2356284151 PVIDAEQOTPJCKG-AWEZNQCLSA-N 293.363 2.360 10 1 CECF O=C1c2c(ccc(O)c2O)CN1Cc1cccc(F)c1 43071356 PGJLDDSTPZUYTR-UHFFFAOYSA-N 273.263 2.393 10 1 CECF COc1ccc([C@H]2O[C@@H]2c2cc(O)c(O)c(O)c2)cc1O 238751107 QEBJRFCJPQJNBI-HUUCEWRRSA-N 290.271 2.330 10 1 CECF Cc1cc(C)c([C@H]2C(=O)N3CC[C@@H](C)CN3C2=O)c(C)c1 103274728 IAAFGLUZEBWQTQ-BMIGLBTASA-N 286.375 2.321 10 1 CECF Oc1cc2c(cc1O)CC(NCc1ccccc1)C2 36295014 PKYLAIVLDAFMHR-UHFFFAOYSA-N 255.317 2.355 10 1 CECF Oc1ccc2c(c1)[C@@H]1c3cc(O)c(O)cc3CC[C@H]1NC2 13603413 CHIBSDMOHJPZGC-RHSMWYFYSA-N 283.327 2.353 10 1 CECF COc1ccc2ccc(=O)oc2c1C(=O)C(=O)C(C)C 299858231 DLRWWSBVTODTKM-UHFFFAOYSA-N 274.272 2.209 10 1 CECF CC1=C[C@@H]2C(=O)c3cccc(O)c3C(=O)[C@@H]2C(O)=C1 100152937 RJOOIZGQOJJWMS-ZANVPECISA-N 256.257 2.405 10 1 CECF biogenic,in-vitro C[C@H](O)CCCCC[C@H]1OC(=O)c2cc(O)c(O)c(O)c21 2356743098 CCQCHDCQHKRXLD-GZMMTYOYSA-N 296.319 2.346 10 1 CECF Nc1ccc(CCN2CCN(c3ccc(N)cc3)CC2)cc1 53228186 VIEIHNHNUXFOJS-UHFFFAOYSA-N 296.418 2.216 10 1 CECF [N-]=[N+]=NCCn1nc(-c2ccccc2)c2c(N)ncnc21 66077155 QQDFGUQQJRMDKO-UHFFFAOYSA-N 280.295 2.386 10 1 CECF C[C@@H](C(=O)c1cc(O)c(O)cc1O)c1ccc(O)cc1 34031080 MPGFHNNVFUGPOX-MRVPVSSYSA-N 274.272 2.495 10 1 CECF endogenous,in-man O=c1oc2cc(O)cc(O)c2cc1-c1ccc(O)c(O)c1 198806320 UGXNCLFMWOIXDZ-UHFFFAOYSA-N 286.239 2.282 10 1 CECF COc1cccc2c1C(=O)c1c(OC)cc(C=O)cc1C2=O 95591735 NTOKRQNZZADXMV-UHFFFAOYSA-N 296.278 2.292 10 1 CECF Nc1nc(N)c2cc(NCc3ccccc3O)ccc2n1 28007748 PTUVHRRHQFUVLH-UHFFFAOYSA-N 281.319 2.112 10 1 CECF [N-]=[N+]=NCc1cccc(Nc2nc3[nH]cnc3c(=O)[nH]2)c1 13726269 HGLYMNPJNOVACJ-UHFFFAOYSA-N 282.267 2.200 10 1 CECF COc1cccc2c1N(C(C)=O)[C@H](C(=O)O)[C@H]1CC=C[C@@H]21 1911573943 IYUKESXEKWSMOY-WBIUFABUSA-N 287.315 2.175 10 1 CECF CC1=CC2=NC(=O)/C(=C\Nc3ccccc3F)C(=O)N2C=C1 103278760 GWCYOETUAUESBS-PKNBQFBNSA-N 297.289 2.362 10 1 CECF CC1=NN(C)C(=O)/C1=C/c1cn(C[C@@H]2CO2)c2ccccc12 653919276 MMURYZHPXVMTSW-BKNIFWKGSA-N 295.342 2.271 10 1 CECF C[n+]1c2ccccc2c(NCC(=O)O)c2ccccc21 5884113 YTHFZXKFZBDXIN-UHFFFAOYSA-O 267.308 2.314 10 1 CECF CC(C)[C@H]1Nc2ccc(S(N)(=O)=O)cc2[C@H]2C=CC[C@H]21 180346 QAPGNKVYTHSMMC-YWPYICTPSA-N 292.404 2.444 10 1 CECF CCCCCc1cc(O)cc(O)c1[C@@H]1COCCN1 2356284280 VCNAZMSRNDFUKD-ZDUSSCGKSA-N 265.353 2.491 10 1 CECF COc1ccc([C@@H]2C(=O)C(=O)[C@H]2NCCC(C)(C)C)cc1 28474531 VZASBGNUYRGRGZ-KBPBESRZSA-N 289.375 2.325 10 1 CECF O=C1c2ccccc2C(=O)[C@@H]2OC(c3ccc(F)cc3)=N[C@@H]12 1772608146 MPHSOOSWRQUSHA-XJKSGUPXSA-N 295.269 2.419 10 1 CECF O=c1c2cc(O)c(O)cc2c2cccc3ccn1c32 14677572 KLZMKXANTDISDA-UHFFFAOYSA-N 251.241 2.455 10 1 CECF C[C@@H](N=[N+]=[N-])[C@](O)(Cn1cncn1)c1ccc(F)cc1F 22012445 JHVNGMWVLXERBQ-PRHODGIISA-N 294.265 2.143 10 1 CECF O=c1[nH]c2cc(O)ccc2n1Cc1cc(Cl)ccc1O 29397551 JCZMTIXQFOLTQS-UHFFFAOYSA-N 290.706 2.443 10 1 CECF O=c1cccc[c-]1C/N=N/c1ccc([N+](=O)[O-])cn1 169691921 ONPDHCWUKSUICZ-CCEZHUSRSA-N 257.229 2.353 10 1 CECF Cc1ccc2c(c1)[C@@H]1c3cc(O)c(O)cc3OC[C@H]1NC2 73274495 LMCNYDDYNFCAGO-CXAGYDPISA-N 283.327 2.402 10 1 CECF CNC(=O)OCc1ccc2c(c1)C(=O)c1ccccc1C2=O 28247942 RLQCYURZRNTTRU-UHFFFAOYSA-N 295.294 2.318 10 1 CECF O=c1c2ccccc2cnn1Cc1ccccc1O 621430163 BUSSYJRGTGGCQQ-UHFFFAOYSA-N 252.273 2.150 10 1 CECF CN1[C@H]2C[C@H]3C(=O)OC[C@H]3[C@H]1Cc1c2n(C)c2ccccc12 2356541544 KPCQTOKITJYXQO-XOUADPBQSA-N 296.370 2.269 10 1 CECF O=C(c1ccc(O)c(O)c1)c1cc2cccc(O)c2oc1=O 96917601 PEJWUBBGVOXXRH-UHFFFAOYSA-N 298.250 2.141 10 1 CECF Oc1cc2c(cc1O)[C@H]1Cc3cc4c(cc3[C@H](C2)N1)OCO4 100978226 PKRCIVOCUNHSBA-OLZOCXBDSA-N 297.310 2.311 10 1 CECF Cc1c(/[N+]([O-])=N/C(N)=O)c(-c2cccs2)nn1C 71331118 IOPDUMRQJDYZNU-SQFISAMPSA-N 265.298 2.130 10 1 CECF C[C@H](C(=O)c1cc(O)c(O)cc1O)c1ccc(O)cc1 34031079 MPGFHNNVFUGPOX-QMMMGPOBSA-N 274.272 2.495 10 1 CECF endogenous,in-man COc1cc(O)c(O)c2oc3ccccc3c(=O)c12 224485029 LCANQUUIGSCSIX-UHFFFAOYSA-N 258.229 2.366 10 1 CECF O=C1c2ccc(O)cc2OC[C@@H]1c1ccc(O)c(O)c1 14811615 NIUUFTCRUDJDHY-LLVKDONJSA-N 272.256 2.162 10 1 CECF endogenous,in-man Cc1ccnc2c1CCN[C@H]2c1cc(O)ccc1O 963074676 XSLWFOBYWTUDCI-HNNXBMFYSA-N 256.305 2.036 10 1 CECF COc1ccccc1[C@@]12O[C@H]1C(=O)c1ccccc1C2=O 169327695 MSPNONLGWLLOJR-IRXDYDNUSA-N 280.279 2.369 10 1 CECF Nc1ccc(Nc2ccc([N+](=O)[O-])c3nc[nH]c(=O)c23)cc1 40980008 UHRAEGYXNKUFNS-UHFFFAOYSA-N 297.274 2.157 10 1 CECF CC(=O)c1cc2c(s1)C(=O)c1c(O)cccc1C2=O 299834721 SRWBROVNYMFWDM-UHFFFAOYSA-N 272.281 2.432 10 1 CECF CN=NNc1ccc2c3c(cccc13)C(=O)NC2=O 1772617450 VHIZIFRCAIDUMD-UHFFFAOYSA-N 254.249 2.132 10 1 CECF COc1ccc(OC)c2c1C(=O)c1coc(C)c1C2=O 2356740826 NAHRPMFSCXLDLF-UHFFFAOYSA-N 272.256 2.381 10 1 CECF O=C1O[C@@H](CCCCCCCO)c2c1cc(O)c(O)c2O 238739130 HMTGHYSCVVCOHJ-NSHDSACASA-N 296.319 2.348 10 1 CECF COc1ccccc1[C@@]12O[C@@H]1C(=O)c1ccccc1C2=O 169327692 MSPNONLGWLLOJR-SJORKVTESA-N 280.279 2.369 10 1 CECF Cc1c(O)[c-](C/N=N/c2ncccc2[N+](=O)[O-])ccc1=O 169691272 AREFRCLPPVGAEA-FOCLMDBBSA-N 287.255 2.367 10 1 CECF CN(C)c1ccc(/C=C/c2cn(CCF)nn2)cc1 95574291 UZDWIFHSEAUJKX-ZZXKWVIFSA-N 260.316 2.484 10 1 CECF O=c1cc(-c2ccc(O)c(O)c2)c2ccc(O)c(O)c2o1 21974 RZBBRKRHUMTJTC-UHFFFAOYSA-N 286.239 2.282 10 1 CECF C[C@H](NC[C@@H](C)O)c1cc2c(o1)C(=O)c1ccccc1C2=O 1857767843 HPQJDZBIHNUDQA-ZJUUUORDSA-N 299.326 2.086 10 1 CECF Cc1cnc2c(c1)[C@@H]1c3cc(O)c(O)cc3CC[C@H]1NC2 28764181 OTRPXYDXEWMYIL-DYVFJYSZSA-N 282.343 2.351 10 1 CECF Cc1ccc2c(c1)C(=O)[C@@H](O)[C@@H](c1cccc(O)c1O)O2 1772638001 IFQCRXYXQBZYGP-HZPDHXFCSA-N 286.283 2.084 10 1 CECF CCn1nnnc1N[C@@H](C)c1ccc(N2CCCC2)cc1 95665396 XEFFIWGOINESEP-LBPRGKRZSA-N 286.383 2.466 10 1 CECF O=C(/C=C/c1ccc(O)c(O)c1)NC(=O)c1ccccc1 1857558753 WUQHBEXNAGVLNO-VQHVLOKHSA-N 283.283 2.068 10 1 CECF Cc1ccc2c(c1O)C(=O)c1ccc(C)c(O)c1C2=O 196774528 ZSEFFGIDGFYNCU-UHFFFAOYSA-N 268.268 2.490 10 1 CECF Cc1[nH]nc(C(F)(F)F)c1N=NN1CCOCC1 261190824 ZCMKKFLZOGVHPV-UHFFFAOYSA-N 263.223 2.068 10 1 CECF O=C1c2cccnc2C(=O)c2sc(-c3cscn3)nc21 1857766244 BXWMNQVSJCYSFO-UHFFFAOYSA-N 299.336 2.437 10 1 CECF CC(=O)Nc1cccc(C(=O)C(=O)c2ccccn2)c1 66251868 BUZGCJLISDTZIR-UHFFFAOYSA-N 268.272 2.106 10 1 CECF NC[C@@H]1OC2(CCCCC2)Cc2c1ccc(O)c2O 13823830 MWZPAYJAPPEPRS-ZDUSSCGKSA-N 263.337 2.373 10 1 CECF C=CC=CC[C@]1(OC)Cc2cc(O)c(O)c(O)c2CO1 2356832011 HYZZSDLHLBRPDT-OAHLLOKOSA-N 278.304 2.351 10 1 CECF O=C1c2ccccc2C(=O)c2oc(C(=O)N3CCCC3)cc21 1857552444 YFCLIMGNYSHEMP-UHFFFAOYSA-N 295.294 2.291 10 1 CECF Cc1ccnc2c1C(=O)c1sc([N+](=O)[O-])cc1C2=O 1857744614 NWQMNANHQWCNNI-UHFFFAOYSA-N 274.257 2.135 10 1 CECF CN(CCO)c1ccc(-c2nc3c(O)cccc3[nH]2)cc1 587192796 DCUOFVAWPARLMS-UHFFFAOYSA-N 283.331 2.364 10 1 CECF COc1ccc(C/N=N/c2nc(C)cc(=O)[nH]2)cc1OC 169690069 BHRQUFVIWXPTCS-OBGWFSINSA-N 288.307 2.379 10 1 CECF CC(C)CN1C(=O)CC(=O)[n+]2c1sc1ccccc12 101338994 UOAAIELMVMCSCO-UHFFFAOYSA-N 275.353 2.222 10 1 CECF CC(C)OC1=NNC(=O)C1=Cc1c[nH]c2ccccc12 1857624175 RRUJKDOVAZSBLK-UHFFFAOYSA-N 269.304 2.420 10 1 CECF COc1ccc(/N=N/C(=O)N[C@H](CC(C)C)C(N)=O)cc1 5962812 BUIWSFNYUVKSLU-PFFGMESJSA-N 292.339 2.389 10 1 CECF CCCCN1CCN2CCc3cc(O)c(O)cc3[C@H]2C1 253677915 HOVXXVQWWRCKLN-CQSZACIVSA-N 276.380 2.113 10 1 CECF CN(C)c1ccc(C2=S=C3C=CC=CN3C2=O)cc1 377806006 MEPHBCXDHBYSHO-UHFFFAOYSA-N 270.357 2.062 10 1 CECF O=C1c2cccc(OCc3ccccc3)c2C(=O)[C@@H]2O[C@@H]12 169329575 IDPPIZDIQNTSFL-IRXDYDNUSA-N 280.279 2.412 10 1 CECF O=C1CC(=O)C(=O)C(C[C@@H]2CC[C@H]3CCCC[C@@H]3C2)C1=O 169730549 KVMHUUZTAJHRJT-IJLUTSLNSA-N 290.359 2.279 10 1 CECF O=C1c2ccncc2C(=O)c2c1[nH]c1cc([N+](=O)[O-])ccc21 1857745115 XINRVYXQTHHYOZ-UHFFFAOYSA-N 293.238 2.247 10 1 CECF Nc1ccc(CNC(=O)c2cc(O)nc3ccccc23)cc1 388295853 ALNVKQGSFBZLDZ-UHFFFAOYSA-N 293.326 2.453 10 1 CECF Cc1ccc2c(c1O)C(=O)c1cc(O)ccc1C2=O 13334401 UWMHCNAQHOJVCD-UHFFFAOYSA-N 254.241 2.182 10 1 CECF CC1=NN(C(N)=S)C(=O)[C@H]1/N=N\c1ccccc1Cl 102716021 GKOXPOJLFCAQSH-FZPGPQOYSA-N 295.755 2.254 10 1 CECF CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](C(=O)O)N2 2573222 QLBLLPHHKLJIQF-WDMOLILDSA-N 272.304 2.183 10 1 CECF O=C(/N=N/C(=O)NCc1cccnc1)NCc1cccnc1 28948540 CNGVIYAOLIUYCL-FMQUCBEESA-N 298.306 2.048 10 1 CECF CC1(c2cc3c(o2)C(=O)c2ccccc2C3=O)OCCO1 40980525 ZHMMFHPAOYPBER-UHFFFAOYSA-N 284.267 2.275 10 1 CECF C[C@H](O)CN[C@@H](C)c1cc2c(o1)C(=O)c1ccccc1C2=O 1857767841 HPQJDZBIHNUDQA-UWVGGRQHSA-N 299.326 2.086 10 1 CECF COc1cc(Br)cc([C@@H]2NCCS2)c1O 146851371 GTTMAAKFNJFEQG-SNVBAGLBSA-N 290.182 2.498 10 1 CECF CN(CCO)c1ccc(-c2nc3cc(O)ccc3[nH]2)cc1 587193119 SRJQYRCGJAUWPG-UHFFFAOYSA-N 283.331 2.364 10 1 CECF O=C1C(=O)c2c(nc3ccc([N+](=O)[O-])cn23)-c2ccccc21 216473398 SULCXPVHUMSRML-UHFFFAOYSA-N 293.238 2.289 10 1 CECF Oc1ccc(COCc2ccc(O)c(O)c2)cc1O 13377833 HTWCGNPZDSRJRF-UHFFFAOYSA-N 262.261 2.226 10 1 CECF O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C/c1ccc(O)c(O)c1 64574034 WUSWDVOOISBDMP-WZUFQYTHSA-N 298.254 2.499 10 1 CECF O=S(=O)(c1ccccc1)c1ccc(/N=N/O)nc1 6229421 FNEBDIBQWMHUJB-UHFFFAOYSA-N 263.278 2.387 10 1 CECF COc1ccc2c(c1O)C(=O)c1ccc(C)cc1C2=O 169433689 BDSOWZGJFYDNLK-UHFFFAOYSA-N 268.268 2.485 10 1 CECF O=C(c1ccc(O)c(O)c1)c1cc2ccccc2oc1=O 169327022 FTXKRJBAKVQCOT-UHFFFAOYSA-N 282.251 2.435 10 1 CECF O=c1c(-c2ccc(O)c(O)c2)c(O)oc2cc(O)ccc12 64553209 PBDVXTPTYCBYBR-UHFFFAOYSA-N 286.239 2.282 10 1 CECF COc1ccc2c(c1)C(=O)c1ccc(C)c(O)c1C2=O 95912161 ZCTCGTFXFYPWNX-UHFFFAOYSA-N 268.268 2.485 10 1 CECF biogenic,in-vitro O=C1c2ccncc2C(=O)c2c1[nH]c1cc(F)ccc21 1857630959 RRSFAIPRJTVLMN-UHFFFAOYSA-N 266.231 2.477 10 1 CECF Oc1ccc2c(c1O)Cc1cccc3c1[C@H]2CNC3 3951613 ZQTSNGJHMUKLOM-ZDUSSCGKSA-N 253.301 2.237 10 1 CECF O=C1c2ccccc2C(=O)c2c1oc1c(CO)coc21 12153367 VRXWMQLHEBPAGK-UHFFFAOYSA-N 268.224 2.294 10 1 CECF NC[C@@H]1O[C@@H](Cc2ccccc2)Cc2c1ccc(O)c2O 26575753 XVBBSQGJSIEXFQ-LRDDRELGSA-N 285.343 2.282 10 1 CECF Cc1cncc2c1CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21 28763814 AUENKTRXUKDSTC-PBHICJAKSA-N 282.343 2.351 10 1 CECF COc1cc(/C=C\c2nc3ccnc(O)c3[nH]2)cc(O)c1O 587785473 MLLACAGFJUVKJU-IHWYPQMZSA-N 299.286 2.254 10 1 CECF OCc1cc(Br)c(O)c(O)c1Br 40873091 NLXXHGMMQNEDKJ-UHFFFAOYSA-N 297.930 2.115 10 1 CECF COc1ccc2c(c1O)C(=O)c1c(O)cc(C)cc1C2=O 138751242 OOGRUKBFJVRVRU-UHFFFAOYSA-N 284.267 2.190 10 1 CECF CC(=O)c1cc2c(s1)C(=O)c1c(O)ccc(O)c1C2=O 299833244 NOXJJHFEZSAJEO-UHFFFAOYSA-N 288.280 2.137 10 1 CECF CCOC(=O)C(=O)N=Nc1c(O)n(C)c2ccccc12 299812599 SYTOFEZCWYRGTQ-UHFFFAOYSA-N 275.264 2.057 10 1 CECF O=C(Cc1ccc(O)c(O)c1)OCCc1ccccc1 1857603529 BULOQSQVPWXQIW-UHFFFAOYSA-N 272.300 2.426 10 1 CECF COc1cc(OC)c2c(=O)c3cc(O)c(O)cc3oc2c1 14764525 OSAQBBYYSMAEKH-UHFFFAOYSA-N 288.255 2.375 10 1 CECF COc1cccc([C@]23O[C@@H]2C(=O)c2ccccc2C3=O)c1 169327701 ZLWOUHFRKCNNST-IAGOWNOFSA-N 280.279 2.369 10 1 CECF O=C1OC(=Cc2ccc(O)c(O)c2)[C@@H]2C=CC=C(O)[C@@H]12 2356377614 GKIXLVBTAVQQEV-XPTSAGLGSA-N 272.256 2.240 10 1 CECF NC[C@@H]1O[C@H](c2cccc(O)c2)Cc2c1ccc(O)c2O 13823803 SVFKIIFLKICBPG-GJZGRUSLSA-N 287.315 2.117 10 1 CECF O=C1NC(=S)S/C1=C\c1c[nH]c2ncccc12 145684412 SVSPWLITVUSKEI-YWEYNIOJSA-N 261.331 2.052 10 1 CECF CCCCCc1cc(O)c([C@H]2COCCN2C=O)c(O)c1 2356760154 FXTBDSFFOPCLAH-CYBMUJFWSA-N 293.363 2.360 10 1 CECF Cc1nc(C(=O)NC2CC2)c(-c2ccc(O)c(O)c2)s1 40952935 JSDZGPIVPUITJI-UHFFFAOYSA-N 290.344 2.422 10 1 CECF Oc1cccc([C@H]2CC(c3ccc(O)cc3O)=NN2)c1 95590853 SAZRINUAYIPJNY-CYBMUJFWSA-N 270.288 2.242 10 1 CECF Cc1ccc2c(c1)O[C@H](c1cccc(O)c1O)[C@@H](O)C2=O 1772572266 SNTZNEHFCXLJRU-JKSUJKDBSA-N 286.283 2.084 10 1 CECF Nc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1 11422314 PTAHPHXWCJDLHU-CQSZACIVSA-N 270.332 2.110 10 1 CECF O=C1/C(=C2/CCCN2)C(c2ccc[nH]2)=NN1c1ccccc1 6582761 JODJDJQWBKLRFO-SQFISAMPSA-N 292.342 2.403 10 1 CECF Oc1ccc2c(c1)C[C@@H]1c3cc(O)c(O)cc3CCN1C2 96930029 RIEBJAWIEINKIS-OAHLLOKOSA-N 283.327 2.459 10 1 CECF CCOC(=O)C(=O)N=Nc1c(O)[nH]c2ccccc12 253652328 YGEPQINLIMIKPR-UHFFFAOYSA-N 261.237 2.047 10 1 CECF O=S(=O)(Nc1cc(F)c(O)c(F)c1)c1ccccc1 40862303 YAWFBTGILXVPSB-UHFFFAOYSA-N 285.271 2.471 10 1 CECF Cc1cc(C)c([C@@H]2C(=O)N3CC[C@H](C)CN3C2=O)c(C)c1 103274720 IAAFGLUZEBWQTQ-ZUZCIYMTSA-N 286.375 2.321 10 1 CECF COC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@@H]2N(C)C1 169312512 LJPQLHVXKIFWMD-XPKDYRNWSA-N 298.386 2.311 10 1 CECF O=C1c2ccccc2C(=O)[C@@]2(c3cccc([N+](=O)[O-])c3)O[C@@H]12 169327658 ZVSPEFWXKKGGJD-JKSUJKDBSA-N 295.250 2.268 10 1 CECF Cc1c(CO)c(CO)c2n1CCc1c-2n(C)c2ccccc12 1772612052 JUUKXMRXHHHFCQ-UHFFFAOYSA-N 296.370 2.496 10 1 CECF CC(C)[C@H]1Nc2ccc(S(N)(=O)=O)cc2[C@H]2C=CC[C@@H]21 4058443 QAPGNKVYTHSMMC-SLEUVZQESA-N 292.404 2.444 10 1 CECF Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(O)O 33833089 FHLYXVVMTLBCBD-UHFFFAOYSA-N 298.294 2.108 10 1 CECF biogenic,in-vitro CCN(CC)CC(=O)N1N=C(C)C[C@H]1c1ccccc1O 653730261 RTXVPVVJRXYIKH-AWEZNQCLSA-N 289.379 2.383 10 1 CECF COc1nccc2[nH]c(-c3ccc(N(C)CCO)cc3)nc12 587193046 QQZVHKPYWDHNCE-UHFFFAOYSA-N 298.346 2.062 10 1 CECF Oc1ccc(-c2cc(/C=C3\CN4CC[C@@H]3C4)on2)cc1O 26664009 OLMGQTCURTUFHE-UMQYOCJBSA-N 284.315 2.472 10 1 CECF COc1cc(O)c2c(c1C)C(=O)N1c3cccnc3CO[C@H]21 28951062 JQNXMSRDYGHQGF-MRXNPFEDSA-N 298.298 2.293 10 1 CECF Oc1ccc(-c2cn(Cc3ccccc3)nn2)cc1O 40867032 YLZNTCAMAVOLAH-UHFFFAOYSA-N 267.288 2.405 10 1 CECF C[C@H](O)CCCCC[C@@H]1OC(=O)c2cc(O)c(O)c(O)c21 238755065 CCQCHDCQHKRXLD-KWQFWETISA-N 296.319 2.346 10 1 CECF COc1cc(O)c(OC)c2c1C(=O)c1c(C)ccnc1-2 14815006 YHCUYHCICYYCCP-UHFFFAOYSA-N 271.272 2.324 10 1 CECF Oc1cc2c3c(c1O)Cc1ccccc1C[C@@H]3NCC2 29041753 SVRDMCXMTWERHI-AWEZNQCLSA-N 267.328 2.432 10 1 CECF in-vivo COc1cc(O)c2c(c1O)C(=O)c1cc(C)ccc1C2=O 14814082 IVJVOKCJFGMBTB-UHFFFAOYSA-N 284.267 2.190 10 1 CECF Cc1cc(O)cc(C(=O)c2cccc(O)c2O)c1O 2356322742 ALWFRRLNOYSYCX-UHFFFAOYSA-N 260.245 2.048 10 1 CECF O=C1c2ccc(O)cc2C(=O)[C@H]1c1ccc(O)cc1 36248071 QKHHOGHOHPKHGS-ZDUSSCGKSA-N 254.241 2.261 10 1 CECF COc1ccc([C@@H]2NC(=O)c3c(C)cc(C)nc3N2)c(O)c1 40898361 KIMIQOFSBRQULA-AWEZNQCLSA-N 299.330 2.267 10 1 CECF O=C(NC1CCCC1)c1ncoc1-c1ccc(O)c(O)c1 40866066 IRMGGOONQBEZFX-UHFFFAOYSA-N 288.303 2.425 10 1 CECF O=C(O)/C=C/c1cc2c(o1)C(=O)c1ccccc1C2=O 95555648 HJGPUHBGONUOGN-AATRIKPKSA-N 268.224 2.153 10 1 CECF Oc1ccc([C@H]2CNCCc3cc(O)c(O)cc32)cc1 26385509 WEQOPZCFAOUMAW-CQSZACIVSA-N 271.316 2.081 10 1 CECF N=C(N)N1N=C(c2ccccc2O)C[C@H]1c1ccc(O)cc1 73169615 FSZWTHSQGICTMA-AWEZNQCLSA-N 296.330 2.142 10 1 CECF COc1cc(O)cc2c1C(=O)c1cc(O)c(C)cc1C2=O 14814194 LKVVBLXHWZXDHZ-UHFFFAOYSA-N 284.267 2.190 10 1 CECF endogenous,in-man CCn1cc(C(N)=O)c(=O)c2ccc(-c3cccnc3)cc21 5848249 KMZDRFZHOFPIBY-UHFFFAOYSA-N 293.326 2.182 10 1 CECF O=C(O)CN1C(=O)/C(=C/C2CCCCC2)SC1=S 1492803 FHLRNSGEEVLDKL-TWGQIWQCSA-N 285.390 2.396 10 1 CECF COc1ccc(OC)c2c1C(=O)c1nccc(C)c1C2=O 40949909 YMGYLGSPQUWPDL-UHFFFAOYSA-N 283.283 2.183 10 1 CECF Cc1ccc2c(c1)O[C@@H](c1cccc(O)c1O)[C@H](O)C2=O 1772572240 SNTZNEHFCXLJRU-CVEARBPZSA-N 286.283 2.084 10 1 CECF CC(=O)Nc1cccc2c1C(=O)c1sccc1C2=O 299833239 NKOWZGIFMJKKBH-UHFFFAOYSA-N 271.297 2.482 10 1 CECF CN(CCO)c1ccc(-c2nc3cc(CO)ccc3[nH]2)cc1 587193293 XKBZFGLKDHEFRX-UHFFFAOYSA-N 297.358 2.151 10 1 CECF O=C(COC(=O)c1ccc(O)c(O)c1)c1ccccc1 84672253 IQJADIIDLCZXHJ-UHFFFAOYSA-N 272.256 2.138 10 1 CECF CCC[C@@H]1C[C@H]2OC(=O)c3c(cc(OC)c(O)c3O)[C@H]2O1 238752124 XFTQOARYRNZEFJ-KZJPANMKSA-N 294.303 2.276 10 1 CECF COC(=O)[C@H]1C[C@H]2CC[C@@H]3[C@H]1c1cccc(O)c1CN23 169335619 OBZWCNWVZYAQHM-DLXBUUHESA-N 273.332 2.015 10 1 CECF COc1ccc2c(c1OC)C(=O)c1occc1C2=O 29324120 IMKUHZRFYIYUSP-UHFFFAOYSA-N 258.229 2.072 10 1 CECF Oc1ccc(CN2CCN(c3ccccc3)CC2)cc1O 299852638 VPERQCBGSXRUIE-UHFFFAOYSA-N 284.359 2.420 10 1 CECF Cc1c2c3c(c(O)c(O)c(C)c3oc1=O)[C@H](C)C[C@@H]2O 13480670 VCBHABVPYYFXJS-XRGYYRRGSA-N 276.288 2.362 10 1 CECF NS(=O)(=O)c1ccc(/N=N/c2ccc(O)cc2)cc1 4754099 IPPFWRRJWLCWGK-CCEZHUSRSA-N 277.305 2.455 10 1 CECF in-vivo CCOC(=O)c1sc(SC)c(C(=O)OC)c1O 6403583 RTVSQGOOHJMFAS-UHFFFAOYSA-N 276.335 2.139 10 1 CECF Oc1ccc2c(c1O)Cc1c(F)ccc3c1[C@@H]2CNC3 100578929 SEHKHMIKGHOJEI-GFCCVEGCSA-N 271.291 2.376 10 1 CECF COc1ccc2c(c1)C(=O)c1cc([C@H](C)O)oc1C2=O 14451209 ZVKJFGDMUMNPDZ-ZETCQYMHSA-N 272.256 2.117 10 1 CECF Cc1cc2c(c(O)c1O)[C@@H](C)CC(=O)[C@@]2(O)C(C)C 14777164 WPPFHUFEPUPBHC-VXJOIVPMSA-N 264.321 2.326 10 1 CECF COc1cccc2c1C(=O)[C@@H]1C[C@H]3O[C@H](C)C[C@]31C2=O 6031459 QMRGGJUIIUABNT-PCKWUFTNSA-N 272.300 2.258 10 1 CECF COc1cc2c3c(c1O)C(=O)c1ccccc1C3=NCC2 34283255 GJEMRFWBQJIZTR-UHFFFAOYSA-N 279.295 2.339 10 1 CECF Oc1cc2c(cc1O)[C@H]1c3cc(F)ccc3CN[C@@H]1CO2 73221138 RQLPVDZVZYPESL-MLGOLLRUSA-N 287.290 2.233 10 1 CECF COC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CN=[N+]=[N-] 90512551 UEXVNWKSSUGDOI-RMKNXTFCSA-N 262.225 2.462 10 1 CECF CCn1nnnc1N[C@H](C)c1ccc(N2CCCC2)cc1 95665398 XEFFIWGOINESEP-GFCCVEGCSA-N 286.383 2.466 10 1 CECF Cc1ccnc2nc(-c3ccc(N(C)CCO)cc3)[nH]c12 587192858 GYPRMIMEYUWVMZ-UHFFFAOYSA-N 282.347 2.362 10 1 CECF CN[C@H](C)c1cc2c(o1)C(=O)c1ccccc1C2=O 1857766793 GEWDOBAKKOSXFW-MRVPVSSYSA-N 255.273 2.335 10 1 CECF C[C@@]1(CO)Cc2cc(O)c(O)cc2-c2ccc(O)cc2O1 2356529674 PBBREEKBUFTFFZ-INIZCTEOSA-N 288.299 2.156 10 1 CECF O=c1oc2c(O)c(O)ccc2cc1-c1ccc(O)c(O)c1 21975 MZSZXDSVFQKLPB-UHFFFAOYSA-N 286.239 2.282 10 1 CECF CCC[C@H]1C[C@H]2OC(=O)c3c(cc(OC)c(O)c3O)[C@H]2O1 66102274 XFTQOARYRNZEFJ-LTRYTXMFSA-N 294.303 2.276 10 1 CECF Cc1nc2c(C(=O)NCCC(C)C)cnn2c(O)c1Cl 13144504 NWNVJUVZTWOJHG-UHFFFAOYSA-N 296.758 2.173 10 1 CECF COc1c(O)c(O)cc2oc3ccccc3c(=O)c12 14821859 KAUUDFSDYDQCDJ-UHFFFAOYSA-N 258.229 2.366 10 1 CECF Cc1c2c(n3ccccc13)C(=O)c1cccnc1C2=O 40862299 HGXUKUCWXXFMSZ-UHFFFAOYSA-N 262.268 2.418 10 1 CECF CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1O 95771719 YGVUSKAKSWZZIP-POHAHGRESA-N 281.358 2.280 10 1 CECF O=C1C(=O)c2c(nc3ccc(Cl)cn23)-c2ncccc21 28651728 XQLDSZMTBZNFBP-UHFFFAOYSA-N 283.674 2.429 10 1 CECF Oc1ccc2c(c1)O[C@H]1c3ccc(O)c(O)c3OC[C@H]21 14820462 CLHTZHIBHTWFEM-YGRLFVJLSA-N 272.256 2.413 10 1 CECF endogenous,in-man Oc1ccc2c(c1O)Cc1cccc3c1[C@@H]2CNC3 12355964 ZQTSNGJHMUKLOM-CYBMUJFWSA-N 253.301 2.237 10 1 CECF COc1cc(O)c(OC)c2c1-c1nccc(C)c1C2=O 2356712320 YZOIGUQJFCQTJK-UHFFFAOYSA-N 271.272 2.324 10 1 CECF O=c1c(O)c(-c2ccc(O)cc2)oc2ccc(O)c(O)c12 14757029 VXVVPCKMPQFWKQ-UHFFFAOYSA-N 286.239 2.282 10 1 CECF O=C1c2sccc2C(=O)c2c(CO)csc21 1654664 FNFXJHXQHUZVLI-UHFFFAOYSA-N 250.300 2.077 10 1 CECF C[C@H](c1ccc(N2CCOCC2)cc1)n1ccnc1 29131231 ZZNAEMYDUOVJRE-CYBMUJFWSA-N 257.337 2.329 10 1 CECF O=C1c2ccccc2C(=O)[C@@H]2OC(c3ccccc3)=N[C@H]12 1772627111 JMNKNUXYPDLLAL-CZUORRHYSA-N 277.279 2.280 10 1 CECF COC(=O)/N=N/C=C1\C=[N+]([O-])c2ccccc2N1O 87711569 BPMVRAQIQQEBLN-JQAHBYNNSA-N 262.225 2.168 10 1 CECF Cn1c(-c2ccc(O)cc2)cc(=O)c2cc(O)c(O)cc21 66099385 RHIZQTFFHRIYDB-UHFFFAOYSA-N 283.283 2.322 10 1 CECF COc1c(O)c(C)cc2c1C(=O)c1cccc(O)c1C2=O 14814086 HTMHNGYJWRQTFD-UHFFFAOYSA-N 284.267 2.190 10 1 CECF COC(=O)N=N/C=C1\C=[N+]([O-])c2ccccc2N1O 255965132 BPMVRAQIQQEBLN-OBPBNMOMSA-N 262.225 2.168 10 3 CECF COc1cc(O)cc2c1C(=O)c1ccc(C)cc1C2=O 238777182 ADBNYVMJOULTHK-UHFFFAOYSA-N 268.268 2.485 10 1 CECF COc1cc2c(cc1[N+](=O)[O-])C(=O)c1ccccc1C2=O 95587276 AFJCDJQZSMAART-UHFFFAOYSA-N 283.239 2.379 10 1 CECF CC1=NN(C(N)=S)C(=O)[C@H]1N=Nc1ccc(Cl)cc1 263591936 QBPNMKUZSYLVCR-VIFPVBQESA-N 295.755 2.254 10 3 CECF Oc1cc(O)c2c(c1)OC1=Cc3cc(O)c(O)cc3O[C@@H]12 2356866940 VPMCGUYKLKNPQF-HNNXBMFYSA-N 286.239 2.376 10 1 CECF O=c1ccc([N+](=O)[O-])c[c-]1C/N=N/c1ccccn1 169690184 BKJACUSVOHMWAP-CCEZHUSRSA-N 257.229 2.353 10 1 CECF Cc1cc(C)c([C@H]2C(=O)N3CCC[C@@H](C)N3C2=O)c(C)c1 103274718 ZMXHUQUFBZXJOB-HIFRSBDPSA-N 286.375 2.464 10 1 CECF O=C1c2ccccc2C(=O)c2c1c(O)c(O)c1ncccc21 6117130 JROURLWMOZCGJV-UHFFFAOYSA-N 291.262 2.421 10 1 CECF in-vitro Cc1ccc2c(c1)C(=O)[C@H](O)[C@@H](c1cccc(O)c1O)O2 1772638002 IFQCRXYXQBZYGP-JKSUJKDBSA-N 286.283 2.084 10 1 CECF COc1ccc(/N=N/C(=O)N[C@@H](CC(C)C)C(N)=O)cc1 5839089 BUIWSFNYUVKSLU-HNAMICAMSA-N 292.339 2.389 10 1 CECF COc1ccc(-n2cc(COc3ccc(N)cc3)nn2)cc1 299824182 AAZZZMCIRBOUGP-UHFFFAOYSA-N 296.330 2.437 10 1 CECF O=C1C(=O)[C@H](c2cccc(O)c2)Oc2ccccc21 28530371 UHGPAWZXGQQLQP-HNNXBMFYSA-N 254.241 2.278 10 1 CECF O=C1C(=O)[C@H](c2ccccc2O)Oc2ccccc21 957811052 MUMHCLQGEFTXCW-HNNXBMFYSA-N 254.241 2.278 10 1 CECF Cc1cc(O)cc2c1C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2 2356391221 LPTRNLNOHUVQMS-GDBMZVCRSA-N 288.299 2.149 10 1 CECF CCCCCc1cc(O)cc(O)c1[C@H]1COCCN1 2356284279 VCNAZMSRNDFUKD-CYBMUJFWSA-N 265.353 2.491 10 1 CECF COc1cc(OC(C)=O)c2c(c1)C(=O)c1ccccc1C2=O 59588848 HNMHRPAXQIQISF-UHFFFAOYSA-N 296.278 2.396 10 1 CECF biogenic,in-vitro CO[C@@H]1C=CC2=CCN3CCc4cc(O)c(O)cc4[C@]23C1 15203705 GNBQGLMYBIWCOO-DYVFJYSZSA-N 285.343 2.066 10 1 CECF endogenous,in-man Oc1cc2c(cc1O)[C@H]1Cc3cc(O)c(O)cc3[C@@H](C2)O1 6524642 LEIBYHQUQBIAHJ-HZPDHXFCSA-N 286.283 2.420 10 1 CECF COc1cc(O)c2c(c1)C(=O)[C@@H]1C=C(C)C=C(O)[C@@H]1C2=O 2356427591 GDKCLRVMYLLXBX-NOZJJQNGSA-N 286.283 2.414 10 1 CECF COc1cccc2c1C(=O)c1c(cc(C)c(O)c1O)C2=O 218650966 FGQHAPGBLZHKHF-UHFFFAOYSA-N 284.267 2.190 10 1 CECF Nc1ccc(CCN2C(=O)C[C@@H](c3ccccc3)C2=O)cc1 169332913 IAEHZIGCNGYADA-INIZCTEOSA-N 294.354 2.354 10 1 CECF Oc1ccc2c(c1O)Cc1c(F)ccc3c1[C@H]2CNC3 13479465 SEHKHMIKGHOJEI-LBPRGKRZSA-N 271.291 2.376 10 1 CECF O=C1Nc2cc(CN3CCCC3)ccc2N2CCC[C@H]12 43020477 BWHGMPCLAXAFFD-OAHLLOKOSA-N 271.364 2.203 10 1 CECF Cc1cc(N(C)C)ccc1[C@@H]1c2c(cnn2C)CCN1C 963956612 ZBTQGQUOODYWPZ-QGZVFWFLSA-N 284.407 2.372 10 1 CECF O=C(O)c1nc2ccccc2[nH]c1=Nc1ccccc1O 1857632040 XVRFKJJGGJBRMI-UHFFFAOYSA-N 281.271 2.199 10 1 CECF CCCCCc1cc(O)c([C@@H]2COCCN2C=O)c(O)c1 2356760155 FXTBDSFFOPCLAH-ZDUSSCGKSA-N 293.363 2.360 10 1 CECF NC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccc(O)cc1 73386504 UWJMRDJIYBMPLL-AWEZNQCLSA-N 297.314 2.328 10 1 CECF C[C]1C=CC=C(N[C@@H]2OC(=O)c3c2c2ccccc2n3C)N1 2356856407 AEOIERLICHSPLE-MRXNPFEDSA-N 294.334 2.490 10 1 CECF Cc1cc2cc3c(O)c(O)cc(O)c3cc2c(=O)o1 95921063 JSPFABGVYLULRJ-UHFFFAOYSA-N 258.229 2.371 10 1 CECF in-vitro COc1cc(/C=C2\SC(NC(C)C)=NC2=O)ccc1O 95755327 KGYWEFVKPOMKGH-GHXNOFRVSA-N 292.360 2.369 10 1 CECF Cc1c(O)c(O)cc2c1C(=O)c1ccccc1C2=O 21988816 ZYWJMFALERBARD-UHFFFAOYSA-N 254.241 2.182 10 1 CECF O=C(C=Cc1ccc(O)c(O)c1)Nc1ccccc1C(=O)O 2356444855 LLPIRWBXMYKFQM-UHFFFAOYSA-N 299.282 2.448 10 1 CECF O=C1C(=O)c2c(nc3ccc(Cl)cn23)-c2ccncc21 96933178 BTMUWZKDNPGOAF-UHFFFAOYSA-N 283.674 2.429 10 1 CECF Cc1cc(C)c([C@H]2C(=O)N3CC[C@H](C)CN3C2=O)c(C)c1 103274722 IAAFGLUZEBWQTQ-BONVTDFDSA-N 286.375 2.321 10 1 CECF O=C1c2ccccc2O[C@H]1Cc1ccc(O)c(O)c1 1772635104 PSVKQCKKLNUATG-AWEZNQCLSA-N 256.257 2.284 10 1 CECF Oc1ccc(CC2=NC[C@H](Cc3ccccc3)N2)cc1O 28015356 WOUYYMBVTCFXKN-AWEZNQCLSA-N 282.343 2.253 10 1 CECF CC(=O)Cc1cc(O)c(O)cc1-c1ccc(O)cc1O 238784721 UVNQCFOCPRDAMX-UHFFFAOYSA-N 274.272 2.308 10 1 CECF N[C@H]1C[C@@H]2CCCC[C@H]2C[C@]1(O)c1ccc(O)c(O)c1 105361401 CDYZURNKDCBCAG-GREKMHCPSA-N 277.364 2.213 10 1 CECF O=c1cc(-c2cccnc2)oc2c(O)c(O)ccc12 138270896 KNOZLZHIXZPQSJ-UHFFFAOYSA-N 255.229 2.266 10 1 CECF CC(=O)NCc1cc(Cl)c2cccnc2c1O 36380896 KYOGKKDOUJDRRE-UHFFFAOYSA-N 250.685 2.230 10 1 CECF O=S(=O)(/C=C/c1ccc(O)c(O)c1)C[C@H]1CCCCO1 1857556605 QUVQFLNIVOLGRA-WAFBPQNNSA-N 298.360 2.052 10 1 CECF CN1CCc2cn(C)nc2[C@H]1c1cc(F)c(Cl)cc1O 963954446 KKXLNDPLLUTYTI-CQSZACIVSA-N 295.745 2.496 10 1 CECF O=C1C[C@H](c2ccc(O)c(O)c2)Oc2c(O)cc(O)cc21 167683513 TUJPOVKMHCLXEL-CQSZACIVSA-N 288.255 2.216 10 1 CECF Cc1ccc2c(c1O)C(=O)c1c(ccc(C)c1O)C2=O 238743128 XHOZKGOQIUFIIR-UHFFFAOYSA-N 268.268 2.490 10 1 CECF Cc1ccc2[nH]c(-c3ccc(N(C)CCO)cc3)nc2n1 587192837 GGZRUJWAMMGCLG-UHFFFAOYSA-N 282.347 2.362 10 1 CECF CCc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O 95099052 CGCTVXXLXDYWHQ-UHFFFAOYSA-N 284.267 2.141 10 1 CECF biogenic,in-vitro Cc1ccccc1/N=N/c1c(C)[nH]n(C(N)=S)c1=O 169325776 YEZMGZURKWDRIV-CCEZHUSRSA-N 275.337 2.300 10 1 CECF COc1cc(O)c2c(c1)C(=O)c1c-2ccc(O)c1O 197357368 VWDTYJAGGMBIAN-UHFFFAOYSA-N 258.229 2.023 10 1 CECF O=c1c(O)ccc2cc3n(cc1-2)CCc1cc(O)c(O)cc1-3 169722320 GZQCOOSAYGQCDU-UHFFFAOYSA-N 295.294 2.293 10 1 CECF N=C1/C(=C/c2ccc(F)cc2)C(=O)N=C2SC=NN12 5538301 VTCRDKQPEIGYJU-KQIWNXFLSA-N 274.280 2.075 10 1 CECF COc1cccc([C@H]2NCC[C@@]3(O)CCCC[C@H]23)c1O 4012344 KQMPYPWFWHDARF-XPKDYRNWSA-N 277.364 2.357 10 1 CECF Cc1c2c(n3ccccc13)C(=O)c1ncccc1C2=O 40862073 ZKZVKOHKFKSGFF-UHFFFAOYSA-N 262.268 2.418 10 1 CECF COc1cccc2c1C(=O)c1c(ccc3c1OCO3)C2=O 40938552 HBRALEXQGHMXAF-UHFFFAOYSA-N 282.251 2.199 10 1 CECF O=C1c2ccccc2C(=O)c2c([N+](=O)[O-])csc21 1772651819 MLIUQQLAJXMXLU-UHFFFAOYSA-N 259.242 2.432 10 1 CECF O=C1c2c(O)cccc2OC[C@H]1Cc1ccc(O)c(O)c1 13481925 RBHIUQHWZIYGSE-SNVBAGLBSA-N 286.283 2.237 10 1 CECF COc1ccc2[nH]c3c(c2c1)C(=O)c1cnccc1C3=O 1857645242 JEAFJDIPOZWLIO-UHFFFAOYSA-N 278.267 2.347 10 1 CECF O=c1c(-c2ccc(O)cc2)coc2c(O)c(O)c(O)cc12 14759297 CDRYROJFUGYDQH-UHFFFAOYSA-N 286.239 2.282 10 1 CECF biogenic,in-vitro CCc1nnc(/N=N/Cc2ccccc2Cl)n1N 169691196 AZICAXBJVJTKNW-JQIJEIRASA-N 264.720 2.492 10 1 CECF Cc1ccnc2c1C(=O)c1nccc(Cl)c1C2=O 24231 JDACLQXSNSRDTB-UHFFFAOYSA-N 258.664 2.214 10 1 CECF COc1cccc([C@@]23O[C@@H]2C(=O)c2ccccc2C3=O)c1 169327699 ZLWOUHFRKCNNST-SJORKVTESA-N 280.279 2.369 10 1 CECF CN(C)/C=C/c1cncc2c1C(=O)c1ccccc1C2=O 96934750 FZYBWFVWDLGSHI-BQYQJAHWSA-N 278.311 2.389 10 1 CECF Nc1ccc(Cc2ccc(OCC(=O)O)cc2)cc1 473166134 DLKYVGIXXOVHDA-UHFFFAOYSA-N 257.289 2.323 10 1 CECF Oc1cc2c(cc1O)[C@H]1c3ccccc3OC[C@@H]1NCC2 72104754 UTEYDINLSRZWDN-SUMWQHHRSA-N 283.327 2.136 10 1 CECF Cc1cc2c(c(O)n1)C(=O)O/C2=C\c1ccc(O)c(O)c1 1857573855 WUPYNXLIKMGSQS-SDQBBNPISA-N 285.255 2.175 10 1 CECF O=[N+]([O-])c1cc(O)c(O)cc1Cc1ccc(O)c(O)c1 142488722 OAGFHEOKJNXWPZ-UHFFFAOYSA-N 277.232 2.008 10 1 CECF CN(C)c1ccc([C@@H]2c3nn(C)cc3CCN2C)cc1F 963956549 YCVWLAYRCHIHOY-MRXNPFEDSA-N 288.370 2.203 10 1 CECF O=C(O)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@@H]2C=CC[C@@H]12 13590152 FVGRNYLHBYNHAI-LNLATYFQSA-N 260.249 2.133 10 1 CECF OCc1ccccc1NCc1cc2c(cc1O)CCO2 28009083 AJGSUGLYPZWESM-UHFFFAOYSA-N 271.316 2.432 10 1 CECF O=C1c2ccccc2C(=O)[C@@]2(c3ccccc3)O[C@H]12 137150649 NLSNAKRUDIWZPO-HZPDHXFCSA-N 250.253 2.360 10 1 CECF Oc1cccc([C@@H]2CC(c3ccc(O)cc3O)=NN2)c1 95590852 SAZRINUAYIPJNY-ZDUSSCGKSA-N 270.288 2.242 10 1 CECF O=C1c2ccccc2C(=O)c2c1sc1nccn21 26017895 YBHWOUUQQYMEID-UHFFFAOYSA-N 254.270 2.171 10 1 CECF CCOCc1c(O)cc(O)c2c1C(=O)c1ccccc1C2=O 238781957 BIDLHAGEXVLFIA-UHFFFAOYSA-N 298.294 2.410 10 1 CECF Nc1ccc(-c2cc(=O)c3c(O)c(O)ccc3o2)cc1 101269284 CTOLCCHHOXNHKD-UHFFFAOYSA-N 269.256 2.453 10 1 CECF Cc1ccc(-c2ccccc2NCC2=NCCN2)n1C 13488565 XEIJZOXXUFREDJ-UHFFFAOYSA-N 268.364 2.414 10 1 CECF COc1cc(CCc2ccc(O)c(O)c2)cc(O)c1O 59085793 LQWUHEDAVONVEF-UHFFFAOYSA-N 276.288 2.303 10 1 CECF in-vitro Cc1[nH]cnc1CSCCNc1ncccc1O 34601293 ZCYKRQJZGSVHNB-UHFFFAOYSA-N 264.354 2.164 10 1 CECF Cc1cc(C)c2c(n1)N[C@H](c1ccccc1O)NC2=O 40408488 LSAIWXXDYBCVPM-ZDUSSCGKSA-N 269.304 2.258 10 1 CECF O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(F)cc1 43020976 OWPKUVLPKUQQHW-UHFFFAOYSA-N 287.246 2.033 10 1 CECF Oc1cc2c3c(c1O)Cc1ccccc1C[C@H]3NCC2 29041751 SVRDMCXMTWERHI-CQSZACIVSA-N 267.328 2.432 10 1 CECF in-vivo O=C1NC(=S)/C(=C/c2ccc(O)c(O)c2)S1 95553349 QZHOVEUKVHJHAJ-YWEYNIOJSA-N 253.304 2.223 10 1 CECF Oc1ccc([C]2C=Cc3c(O)cc(O)c(O)c3O2)cc1O 2356850245 XXLACVOPZUMGMZ-UHFFFAOYSA-N 287.247 2.200 10 1 CECF Cc1cc(N(C)C)ccc1[C@H]1c2c(cnn2C)CCN1C 963956611 ZBTQGQUOODYWPZ-KRWDZBQOSA-N 284.407 2.372 10 1 CECF Oc1ccc(C/N=N/c2ncnc3nc[nH]c23)cc1 169689045 ADZXKKPTOBDBRB-ISLYRVAYSA-N 254.253 2.342 10 1 CECF C[C@H]1OC(=O)c2c3c(c(O)c(O)c21)OC(C)(C)CC3 15248849 VXRIEWIAVSRHJN-ZCFIWIBFSA-N 264.277 2.433 10 1 CECF O=C1c2ccccc2C(=O)[C@]2(c3cccc([N+](=O)[O-])c3)O[C@H]12 169327664 ZVSPEFWXKKGGJD-CVEARBPZSA-N 295.250 2.268 10 1 CECF O=C(O)c1cccc(NCc2cc(O)ccc2O)c1 13732199 PCBHHKFQNAFXJI-UHFFFAOYSA-N 259.261 2.408 10 1 CECF Cn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1C2=O 299824391 ASXPDBXNSQQOJW-UHFFFAOYSA-N 289.290 2.314 10 1 CECF COc1cc(O)cc2c1C(=O)c1cc(C)c(O)cc1C2=O 14814169 XCKFYIJLBVJPAJ-UHFFFAOYSA-N 284.267 2.190 10 1 CECF O=C1C(=O)[C@@H](c2ccccc2)Oc2ccc(O)cc21 28530377 LWOHIUGODQTUJY-OAHLLOKOSA-N 254.241 2.278 10 1 CECF Oc1cc2c(cc1O)[C@H]1c3ccncc3CN[C@@H]1CC2 28763688 USNRFQBPPPITNX-CZUORRHYSA-N 268.316 2.043 10 1 CECF CCC[C@@H]1[C@@H](CC)[C@H](NC)C(C#N)(C#N)C1(C#N)C#N 73417818 CBPMQDCQORYHLO-UPJWGTAASA-N 269.352 2.098 10 1 CECF O=C1c2c(ccc(O)c2O)CN1Cc1ccccc1F 42965180 SCMWORHMGVOHGH-UHFFFAOYSA-N 273.263 2.393 10 1 CECF CC[N+]1(CC)CCN(c2ccc(OC)cc2OC)CC1 653793649 IIVXWJCRXBFZDW-UHFFFAOYSA-N 279.404 2.380 10 1 CECF C[C@@H](O)CN[C@H](C)c1cc2c(o1)C(=O)c1ccccc1C2=O 1857767840 HPQJDZBIHNUDQA-NXEZZACHSA-N 299.326 2.086 10 1 CECF O=C1c2[nH]ccc2C(=O)c2c(-c3ccc(O)cc3)c[nH]c21 103096235 MLUVGEIMYYIBHA-UHFFFAOYSA-N 278.267 2.491 10 1 CECF O=C1Oc2cc(O)c(O)cc2/C1=C/c1ccc(O)cc1 218367260 PMAHDYPYFBPDHP-WZUFQYTHSA-N 270.240 2.263 10 1 CECF Oc1cc2cc(O)c(O)cc2c(Cc2ccc(O)c(O)c2)n1 13470135 OZKHVCSGRBQRGG-UHFFFAOYSA-N 299.282 2.354 10 1 CECF Oc1ccc(-c2nc3ccc(F)cc3[nH]2)c(O)c1O 1857761687 BWHHNMBJHTVENY-UHFFFAOYSA-N 260.224 2.486 10 1 CECF Oc1cc(O)cc(/C=C\c2cc(O)c(O)c(O)c2)c1 15113738 PBRNOKNVNSKDQZ-UPHRSURJSA-N 260.245 2.385 10 1 CECF O=C(Nc1ccccc1)C1=NN(c2ccccc2)C(=O)C1 28711774 VIINFUPRNUCDJA-UHFFFAOYSA-N 279.299 2.418 10 1 CECF COc1cc2c(c(O)c1C)C(=O)c1ccccc1C2=O 13334379 ZWSWHELBROHJAN-UHFFFAOYSA-N 268.268 2.485 10 1 CECF biogenic,in-vitro Oc1cc2c3c(c1O)Cc1ccccc1[C@H]3CNCC2 100830062 CDWCQDUQCKMBNF-CQSZACIVSA-N 267.328 2.280 10 1 CECF COc1cc(O)c2c(c1)C(=O)[C@@H]1C=C(C)C=C(O)[C@H]1C2=O 2356427592 GDKCLRVMYLLXBX-RNCFNFMXSA-N 286.283 2.414 10 1 CECF O=C1c2ccc(O)c(O)c2OC[C@@H]1c1ccc(O)cc1 14811640 IPNJSNNLHGSALU-LLVKDONJSA-N 272.256 2.162 10 1 CECF endogenous,in-man COc1cc2c(cc1C)C(=O)c1c(O)cc(O)cc1C2=O 14814171 MVPDGALUEVCVTB-UHFFFAOYSA-N 284.267 2.190 10 1 CECF COc1c(O)ccc2c1C(=O)c1cc(C)ccc1C2=O 2356608553 BGSVZFQQTPFVTB-UHFFFAOYSA-N 268.268 2.485 10 1 CECF CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N\c1ccc(Cl)cc1 102611805 QBPNMKUZSYLVCR-IRUFBXEESA-N 295.755 2.254 10 1 CECF Cc1cnc2c(c1C)C(=O)c1sc([N+](=O)[O-])cc1C2=O 1857631589 XHQUAKUGRGHYQN-UHFFFAOYSA-N 288.284 2.444 10 1 CECF O=C1O[C@@H](c2ccc(O)c(O)c2)Cc2cccc(O)c21 13339905 RQDGXYMBVTZQNF-CYBMUJFWSA-N 272.256 2.258 10 1 CECF Cc1nccc2nc(-c3ccc(N(C)CCO)cc3)[nH]c12 587192817 FHUGMBXTIUPVEZ-UHFFFAOYSA-N 282.347 2.362 10 1 CECF CC(C)[C@H]1C[C@@]23O[C@]2(CO1)C(=O)c1ccccc1C3=O 473102884 LKVCAQAELUWXAJ-UHOFOFEASA-N 272.300 2.018 10 1 CECF COc1cc(O)c2c(c1O)-c1nccc(C)c1C2=O 48999480 HEWGKRJMANHDTQ-UHFFFAOYSA-N 257.245 2.021 10 1 CECF NC(=S)/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12 6473379 ZDRKWFOPEONBOM-OUKQBFOZSA-N 265.254 2.109 10 1 CECF COc1c(O)c(C)c(O)c2c1C(=O)c1ccccc1C2=O 32271555 SYBVTSFWLPOQKR-UHFFFAOYSA-N 284.267 2.190 10 1 CECF CN(C)/C=C/c1ccnc2c1C(=O)c1ccccc1C2=O 49769721 NTLIWPYGVYOIRB-CSKARUKUSA-N 278.311 2.389 10 1 CECF COc1cc2c(cc1O)C(=O)c1ccc(C)c(O)c1C2=O 14814395 WOIOFXQYOYTGGM-UHFFFAOYSA-N 284.267 2.190 10 1 CECF Cc1cc(O)c2c(=O)c3c(O)c(O)cc(O)c3oc2c1 2356711687 OTGDUEGUYOATSM-UHFFFAOYSA-N 274.228 2.077 10 1 CECF CN1C(=O)[C@@H](N=Nc2ccc([N+](=O)[O-])cc2)SC1=S 254043049 HHLAJTWCKSBJFA-QMMMGPOBSA-N 296.333 2.495 10 3 CECF CN1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1 12474676 ARXQJEFGTJOFTM-AWEZNQCLSA-N 287.367 2.072 10 3 CECF O=C1c2cc([N+](=O)[O-])sc2C(=O)c2ccsc21 1647983 MTFATHXVPHMWKS-UHFFFAOYSA-N 265.271 2.493 10 1 CECF Oc1ccc(CCNCCc2ccc(O)c(O)c2)cc1 149060240 NSRYYOVPXACFAF-UHFFFAOYSA-N 273.332 2.178 10 1 CECF NS(=O)(=O)c1ccc(/N=N/c2ccc(O)c(O)c2)cc1 6041672 OVFNJGSXFVWDJP-CCEZHUSRSA-N 293.304 2.161 10 1 CECF C[C@@H](NCc1ccc(N(C)Cc2ccccc2)cc1)C(N)=O 27654227 KIDPBAZSSRRPMO-CQSZACIVSA-N 297.402 2.286 10 1 CECF O=C1c2ccc(O)cc2C(=O)[C@@H]1c1ccc(O)cc1 136760344 QKHHOGHOHPKHGS-CYBMUJFWSA-N 254.241 2.261 10 1 CECF CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](C(=O)O)N2 13154770 MCLDLXLZBMYXOG-MJVIPROJSA-N 287.315 2.402 10 1 CECF COc1cc(O)c2c(c1C)C(=O)N(c1cccc(N)c1)C2 28950818 MXIVEWHAUHMGEW-UHFFFAOYSA-N 284.315 2.452 10 1 CECF NC1=Nc2ccc(Cl)cc2C(c2ccc(O)cc2)=NN1 238778947 GECMZTUDHCNOIT-UHFFFAOYSA-N 286.722 2.347 10 1 CECF CCCC[C@@H]1Cc2c(ccc(O)c2O)[C@H](CN)O1 13823824 MMVLDBWARAYRHY-RNCFNFMXSA-N 251.326 2.229 10 1 CECF COC(=O)[C@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1 29487067 LJPQLHVXKIFWMD-JGGQBBKZSA-N 298.386 2.311 10 1 CECF Nc1ccc(Oc2ccc3nc(CCO)[nH]c3c2)cc1 586894870 XBVIBIYBDGDHCK-UHFFFAOYSA-N 269.304 2.472 10 1 CECF O=C1c2ccccc2C(=O)c2[nH]c(-c3ccncc3F)nc21 1857648972 KNKWHQXCIASPEW-UHFFFAOYSA-N 293.257 2.386 10 1 CECF NC[C@@H]1O[C@H](Cc2ccccc2)Cc2c1ccc(O)c2O 13823805 XVBBSQGJSIEXFQ-WBMJQRKESA-N 285.343 2.282 10 1 CECF Nc1ccc(N=c2[nH]c3ccccc3nc2C(=O)O)cc1 1857537265 WMTANWYOORGJPC-UHFFFAOYSA-N 280.287 2.076 10 1 CECF CC[n+]1c2c(n(C(C)C)c1C)C(=O)c1ccccc1C2=O 1857570808 SBJAWCIVSSQRHL-UHFFFAOYSA-N 283.351 2.460 10 1 CECF COc1cc(O)c2c(c1)C(=O)[C@H]1C=C(C)C=C(O)[C@H]1C2=O 103538754 GDKCLRVMYLLXBX-ZANVPECISA-N 286.283 2.414 10 1 CECF biogenic,in-vitro CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](C(=O)O)N2 13151546 MAHHEUJIITYGOD-MJVIPROJSA-N 257.289 2.428 10 1 CECF COC(=O)/C=C/[C@@H]1CCCN1c1ccc(OC)cc1 206036428 FOBJFWQUZCFVJG-PMDBQALLSA-N 261.321 2.393 10 3 CECF COc1cccc2c1N(C(C)=O)[C@H](C(=O)O)[C@@H]1CC=C[C@H]21 1911573941 IYUKESXEKWSMOY-HCKVZZMMSA-N 287.315 2.175 10 1 CECF CCOC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O 95553046 UACGLPKDURXNGV-UHFFFAOYSA-N 270.240 2.232 10 1 CECF Oc1ccc([C@@H]2c3ccccc3[C@H](O)C[C@H]2O)cc1O 238786607 XLRAUHHMIBQRCR-FVQBIDKESA-N 272.300 2.028 10 1 CECF Oc1cc2c(cc1O)[C@@H]1Cc3cc4c(cc3[C@@H](C2)N1)OCO4 100978217 PKRCIVOCUNHSBA-QWHCGFSZSA-N 297.310 2.311 10 1 CECF Oc1ccc2c(c1)C[C@H]1NCCc3cc(O)c(O)c-2c31 5677711 GNBUDZOMWVAXAN-GFCCVEGCSA-N 269.300 2.213 10 1 CECF O=[N+]([O-])c1cc(NCc2cc(O)ccc2O)ccc1O 27195156 KQASNDUBXLWVEB-UHFFFAOYSA-N 276.248 2.324 10 1 CECF O=C(OCCCCCCO)OCCc1ccc(O)c(O)c1 1857646569 LHONELKIFOMQER-UHFFFAOYSA-N 298.335 2.346 10 1 CECF CN1CCc2cc(O)c(CN)cc2[C@@H](c2ccccc2)C1 299830253 MEJNSTSZPFFDHJ-QGZVFWFLSA-N 282.387 2.471 10 1 CECF CN(C)c1ccc(/C=C/c2cc(=O)c(O)cn2C)cc1 1772631663 CLLMCBXRUSVWSK-RMKNXTFCSA-N 270.332 2.327 10 1 CECF Oc1cc2c(cc1O)[C@@H]1Cc3cc4c(cc3[C@H](C2)N1)OCO4 27865975 PKRCIVOCUNHSBA-STQMWFEESA-N 297.310 2.311 10 1 CECF Cc1ccc(C)n1-c1ccc(C(=O)O)c(OCC(=O)O)c1 95585342 RDALYUUABLDHEC-UHFFFAOYSA-N 289.287 2.256 10 1 CECF COc1ccc2c(c1)C(=O)c1c(C)ccnc1C2=O 14590507 ABRBKJPOJRFBCO-UHFFFAOYSA-N 253.257 2.174 10 1 CECF CC1=NN(C(N)=S)C(=O)[C@H]1/N=N\c1ccc(Cl)cc1 13892892 QBPNMKUZSYLVCR-FZPGPQOYSA-N 295.755 2.254 10 1 CECF O=c1[nH]ncc(/N=N/Cc2ccc(O)cc2O)c1Cl 169689804 KXPKGDAHDBAAJV-FYWRMAATSA-N 280.671 2.118 10 1 CECF O=C(O)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@@H]2C=CC[C@H]12 101130423 FVGRNYLHBYNHAI-PTRXPTGYSA-N 260.249 2.133 10 1 CECF COc1ccc(C(=O)c2ccc(O)cc2)c(O)c1O 3203955 YYQLEVUVEAKBKB-UHFFFAOYSA-N 260.245 2.043 10 3 CECF biogenic,in-vitro Nc1ccc(NC(=O)CC23CCCN2CCC3)cc1 27762841 BXTDRTSLHRRMHU-UHFFFAOYSA-N 259.353 2.226 10 1 CECF Oc1ccc(C2=NCCNC(c3ccccc3)=C2)c(O)c1O 1857643033 SFXUAPGBKAUXQS-UHFFFAOYSA-N 296.326 2.237 10 1 CECF COc1c(Cl)c(OC)c(CN)c(O)c1Br 29220684 RBQQKDGYBHSAHP-UHFFFAOYSA-N 296.548 2.284 10 1 CECF CCc1cnc2c(c1)C(=O)c1ncc(CC)cc1C2=O 24226 BFFNAPSWJGYTAL-UHFFFAOYSA-N 266.300 2.377 10 1 CECF O=C1c2ccccc2C(=O)c2[nH]c(-c3nccs3)nc21 1857766631 MHOBWGPTJUKZEA-UHFFFAOYSA-N 281.296 2.309 10 1 CECF COc1cc2c(c(OC)c1O)C(=O)c1cc(C)ccc1C2=O 14814071 QWWWXMJAWBZPLB-UHFFFAOYSA-N 298.294 2.493 10 1 CECF O=C1c2ccccc2O[C@@H]1Cc1ccc(O)c(O)c1 1772635105 PSVKQCKKLNUATG-CQSZACIVSA-N 256.257 2.284 10 1 CECF Oc1ccc([C@@H]2c3ccccc3[C@H](O)C[C@@H]2O)cc1O 2356396833 XLRAUHHMIBQRCR-VNQPRFMTSA-N 272.300 2.028 10 1 CECF Oc1ccc2c(c1)O[C@H]1c3ccc(O)c(O)c3OC[C@@H]21 14820460 CLHTZHIBHTWFEM-HZMBPMFUSA-N 272.256 2.413 10 1 CECF endogenous,in-man COc1cc(OC)c2c(c1)C(=O)c1c(O)cc(C)cc1C2=O 196459084 SLZGKCZXYIBLNW-UHFFFAOYSA-N 298.294 2.493 10 1 CECF CC(C)c1c(O)c(O)c(C=O)c2c1C(=O)[C@H](C)CC2=O 100198318 FPEUYSMTHKWFTD-SSDOTTSWSA-N 276.288 2.439 10 1 CECF in-vitro Brc1cccc(C/N=N/c2nnn[nH]2)c1 169686800 CZUCEPOYFZUVCI-ZHACJKMWSA-N 267.090 2.246 10 1 CECF COc1c(C)c(O)cc2c1C(=O)c1cccc(O)c1C2=O 2356551147 SHNFRVKYNMAKFW-UHFFFAOYSA-N 284.267 2.190 10 1 CECF CO[C@]12C=C[C@H](CC1)[C@H]1C(=O)c3cccc(O)c3C(=O)[C@@H]12 4568280 DTYOKLBFUMXVCM-GBACBWQJSA-N 284.311 2.369 10 1 CECF CN1c2ccc(O)c(O)c2C(=O)[C@H]1C(Cl)(Cl)Cl 2356832210 IAELTCTZIGJFAN-VIFPVBQESA-N 296.537 2.469 10 1 CECF O=C(COc1ccccc1)c1cc(O)c(O)c([N+](=O)[O-])c1 13585693 JFIYNCBDNTXFDN-UHFFFAOYSA-N 289.243 2.268 10 1 CECF in-vivo CCCCCc1cc(O)c([C@H]2COCCN2)c(O)c1 2356314591 WVGDWIIAUJOAIC-GFCCVEGCSA-N 265.353 2.491 10 1 CECF CN(C)/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cc1C(F)(F)F 36380535 IPYLMGCKBIFVHN-SSZFMOIBSA-N 294.189 2.347 10 1 CECF CC1=C[C@@H]2C(=O)c3cc(O)cc(O)c3C(=O)[C@@H]2C(O)=C1 103541241 BFHDUHKLHNIRFV-UFBFGSQYSA-N 272.256 2.111 10 1 CECF biogenic,in-vitro Cc1cc(C)c(/C=C2\C(=O)NN=C2c2ccoc2)[nH]1 36338800 SZIBQKOIBNEWNF-WDZFZDKYSA-N 255.277 2.142 10 1 CECF CCc1nsc2c1C(=O)c1cccc(O)c1C2=O 1911573523 KONBMMNZOLZDJO-UHFFFAOYSA-N 259.286 2.187 10 1 CECF O=C(CCc1ccc(O)c(O)c1)NCCc1ccccc1 1644301 AQPITNHTVNCELU-UHFFFAOYSA-N 285.343 2.389 10 1 CECF O=C1c2ccccc2C(=O)[C@@H]2OC(c3ccc(F)cc3)=N[C@H]12 1772608145 MPHSOOSWRQUSHA-CZUORRHYSA-N 295.269 2.419 10 1 CECF O=c1cc(-c2ccccc2O)oc2c(O)c(O)cc(O)c12 14756904 DIJLMQKOVNSDRQ-UHFFFAOYSA-N 286.239 2.282 10 1 CECF COc1cc(/C=C\c2nc3c(N)ccnc3[nH]2)cc(O)c1O 587785841 OSHUZKXOSVDWSC-IHWYPQMZSA-N 298.302 2.130 10 1 CECF COc1ccc2c(c1)C(=O)c1ccc(OC)c(O)c1C2=O 14775112 BPNMEZKFWZNCLT-UHFFFAOYSA-N 284.267 2.185 10 1 CECF biogenic,in-vitro COc1cc2c(c(O)c1C)C(=O)c1ncc(C)cc1C2=O 238742098 BOEQALSYGRHOKF-UHFFFAOYSA-N 283.283 2.188 10 1 CECF Oc1ccc(C=Cc2cc(O)c(O)c(O)c2)cc1O 2356725888 NHDCJIRSEKZXEL-UHFFFAOYSA-N 260.245 2.385 10 1 CECF COc1ccc([C@@H]2NCCc3c(C)ccnc32)c(O)c1 963072595 TYDHGXIHPWMTIM-INIZCTEOSA-N 270.332 2.339 10 1 CECF O=C1c2ccccc2C(=O)[C@@H]2N=C(c3ccccc3)O[C@H]12 1772627109 JMNKNUXYPDLLAL-BBRMVZONSA-N 277.279 2.280 10 1 CECF O=C(O)Cc1sc(/N=N/Cc2ccccn2)nc1O 169691394 ZINZUZSXMNSZCR-FYWRMAATSA-N 278.293 2.155 10 1 CECF CSc1cc(O)cc([S@@](C)=O)c1N=NC(N)=O 2356597233 ZPCRETDPXVYSMI-QGZVFWFLSA-N 273.339 2.014 10 1 CECF COc1c(O)cc2c(c1OC)C(=O)c1ccc(C)cc1C2=O 95559150 SDORPFNPHNOSFS-UHFFFAOYSA-N 298.294 2.493 10 1 CECF O=c1cc(-c2ccoc2)oc2cc(O)c(O)c(O)c12 653803575 BCFZFCPTKOMFCX-UHFFFAOYSA-N 260.201 2.170 10 1 CECF [N-]=[N+]=NCCCCCCc1nc2c[nH]c(=N)[nH]c-2n1 587260247 OMRQKUUIFNYBOU-UHFFFAOYSA-N 260.305 2.130 10 1 CECF CSC(=O)C1=S=C(SC)N(c2ccccc2)C1=O 377841340 UXJRSCAVNNBOAT-UHFFFAOYSA-N 297.426 2.279 10 1 CECF Nc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)nn2)cc1 203779639 KQRUBKJCQNZONU-UHFFFAOYSA-N 280.287 2.215 10 1 CECF CN1CCN(Cc2c(O)c(C=O)cc3ccccc23)CC1 169699752 BMVRSJIRJGJRDD-UHFFFAOYSA-N 284.359 2.105 10 1 CECF COc1ccc2c(c1)C(=O)c1ccc3c(c1C2=O)OCO3 40409932 HWRLFMPJHALVKA-UHFFFAOYSA-N 282.251 2.199 10 1 CECF COc1ccc2c(c1OC)C(=O)c1ccc(C)c(O)c1C2=O 14814089 PMRHRWMVTVDTKM-UHFFFAOYSA-N 298.294 2.493 10 1 CECF CC(C)(C)[C@@H]1Cc2c(ccc(O)c2O)[C@H](CN)O1 4637863 OOZQGBSETLAPCT-RYUDHWBXSA-N 251.326 2.085 10 1 CECF CSc1cc(O)cc([S@](C)=O)c1/N=N/C(N)=O 8568483 ZPCRETDPXVYSMI-FMQWLBJXSA-N 273.339 2.014 10 1 CECF CCCCN(C)/N=N/c1ccc([N+](=O)[O-])cc1C(N)=O 17991531 KQMDMKAHNPCETR-CCEZHUSRSA-N 279.300 2.424 10 1 CECF C[C@@]1(c2c(O)cccc2O)NCCc2nc3ccccn3c21 962985720 GEQFWPJYVGHREW-KRWDZBQOSA-N 295.342 2.155 10 1 CECF CC1=CC2=NC(=O)/C(=C\Nc3cccc(F)c3)C(=O)N2C=C1 103278762 OWYZKMIGZJITQN-UKTHLTGXSA-N 297.289 2.362 10 1 CECF COc1cccc2c1N(C(C)=O)[C@H](C(=O)O)[C@@H]1CC=C[C@@H]21 1911573942 IYUKESXEKWSMOY-NVBFEUDRSA-N 287.315 2.175 10 1 CECF O=c1oc2cc(O)ccc2c(O)c1-c1ccc(O)c(O)c1 169724104 HRLOVDCTTGTDPD-UHFFFAOYSA-N 286.239 2.282 10 1 CECF CCN(CC)/[N+]([O-])=N\Oc1ccccc1[N+](=O)[O-] 40565974 QWHALDSHVMONOE-SDNWHVSQSA-N 254.246 2.108 10 1 CECF O=C(O)Cc1cc(NCc2cc(O)ccc2O)ccc1O 13735379 LQHPDMCFKHJTHZ-UHFFFAOYSA-N 289.287 2.043 10 1 CECF CO[C@H]1C=CC2=CCN3CCc4cc(O)c(O)cc4[C@@]23C1 15203706 GNBQGLMYBIWCOO-SUMWQHHRSA-N 285.343 2.066 10 1 CECF endogenous,in-man CN(C)c1ccc([C@H]2NNCc3nc4ccccc4n32)cc1 84669299 SRJWDFLYKGLSFZ-KRWDZBQOSA-N 293.374 2.257 10 1 CECF Cc1[nH]cnc1CSCCNc1ccc(C(=O)O)cn1 40632422 YQLRGFJXFTUHND-UHFFFAOYSA-N 292.364 2.157 10 1 CECF O=[N+]([O-])c1ccc(O)c([C@H]2NCC[C@@]3(O)CCCC[C@H]23)c1 4012204 OMSRDAVRMZNSER-YUELXQCFSA-N 292.335 2.256 10 1 CECF CCCCCc1cc(O)c([C@@H]2COCCN2)c(O)c1 2356314592 WVGDWIIAUJOAIC-LBPRGKRZSA-N 265.353 2.491 10 1 CECF COc1ccc2c(c1OC)C(=O)c1ccoc1C2=O 1620486 VMGYORRTCREVTB-UHFFFAOYSA-N 258.229 2.072 10 1 CECF biogenic COc1cc(O)c2c(c1C)C(=O)N(c1cccnc1)C2 28950821 HWCPMONGGBGBKR-UHFFFAOYSA-N 270.288 2.265 10 1 CECF COc1ccc(CC(=O)c2ccc(O)c(O)c2O)cc1 28714126 KVNIPHIOIFCOHN-UHFFFAOYSA-N 274.272 2.237 10 1 CECF Cc1cc(CN(C)CC(N)=O)c(C)n1-c1ccc(F)cc1 95614985 GTOBCWQFLJRCDF-UHFFFAOYSA-N 289.354 2.150 10 1 CECF O=C(O)c1[nH]c2cc(O)c(O)cc2c1Br 84690878 IWDWNSIBYXXQMA-UHFFFAOYSA-N 272.054 2.040 10 1 CECF O=C1O[C@H](c2ccc(O)c(O)c2)Cc2cccc(O)c21 13339904 RQDGXYMBVTZQNF-ZDUSSCGKSA-N 272.256 2.258 10 1 CECF COc1c(O)cc2c(c1O)-c1nccc(C)c1C2=O 14815009 VFIIVOHWCNHINZ-UHFFFAOYSA-N 257.245 2.021 10 1 CECF COc1ccc2c(c1)C(=O)c1cc(O)c(C)c(O)c1C2=O 96086196 MSRATKAMEVGQNE-UHFFFAOYSA-N 284.267 2.190 10 1 CECF in-vitro Cc1ccc2c(c1)C(=O)c1cc(O)cc(O)c1C2=O 13334382 PUHSTRUGLOAIJU-UHFFFAOYSA-N 254.241 2.182 10 1 CECF CN(C)CCCNCc1cc(-c2cccnc2)ccc1O 14984213 CLBPCHZLVNUGBS-UHFFFAOYSA-N 285.391 2.496 10 1 CECF CCC[C@@H]1[C@H](CC)[C@H](NC)C(C#N)(C#N)C1(C#N)C#N 73417816 CBPMQDCQORYHLO-XQQFMLRXSA-N 269.352 2.098 10 1 CECF COc1cc(C)c(O)c2c1C(=O)c1cccc(O)c1C2=O 5535005 ZUWBZCJYSGRWOD-UHFFFAOYSA-N 284.267 2.190 10 1 CECF Cc1c(O)c(O)cc(C=O)c1C[C@@H]1CC(=O)OC1(C)C 14583443 HXGWMHPGGNLWCA-SNVBAGLBSA-N 278.304 2.103 10 1 CECF O=C1c2cccc(OCc3ccccc3)c2C(=O)[C@@H]2O[C@H]12 169329579 IDPPIZDIQNTSFL-SJORKVTESA-N 280.279 2.412 10 1 CECF COc1ccc([C@H]2C(=O)C(=O)[C@@H]2NCCC(C)(C)C)cc1 28474522 VZASBGNUYRGRGZ-ZIAGYGMSSA-N 289.375 2.325 10 1 CECF CN(C)c1ccc([C@H]2c3nn(C)cc3CCN2C)cc1F 963956548 YCVWLAYRCHIHOY-INIZCTEOSA-N 288.370 2.203 10 1 CECF Cc1ccc2c(c1)C(=O)C(=O)[C@@H](c1ccc(O)c(O)c1)O2 957811015 FTKBCHASMGCLLN-MRXNPFEDSA-N 284.267 2.292 10 1 CECF C[C@@H](C(=O)c1ccc(O)c(O)c1O)c1ccc(O)cc1 64560766 XTSWJTBIEXVATN-MRVPVSSYSA-N 274.272 2.495 10 1 CECF endogenous,in-man COc1cc(Br)cc([C@H]2NCCS2)c1O 146851550 GTTMAAKFNJFEQG-JTQLQIEISA-N 290.182 2.498 10 1 CECF O=C1C(=O)[C@@H](c2ccccc2O)Oc2ccccc21 957811053 MUMHCLQGEFTXCW-OAHLLOKOSA-N 254.241 2.278 10 1 CECF O=C(O)[C@H]1Nc2c(cccc2[N+](=O)[O-])[C@@H]2C=CC[C@@H]12 17241449 MUJMYRTUDRUYBU-VMAXQDLPSA-N 260.249 2.133 10 1 CECF O=Cc1ccc2c(c1)O[C@@H](c1ccc(O)c(O)c1)O2 13339712 GVZIWSSFZNAGTN-AWEZNQCLSA-N 258.229 2.380 10 1 CECF endogenous,in-man [N-]=[N+]=NCCN1CCN(CCc2ccccc2)CCC1=O 12474601 JAJLLRXNEXRQMF-UHFFFAOYSA-N 287.367 2.074 10 3 CECF Cc1cnc2c(c1)C(=O)c1c(cnc3c1C(=O)CCC3)C2=O 40866774 ICTYHWULVXLPHD-UHFFFAOYSA-N 292.294 2.079 10 1 CECF COc1cc(OC)c2c(=O)c3c(O)c(O)ccc3oc2c1 14764280 XKVNAUSDRRAZNN-UHFFFAOYSA-N 288.255 2.375 10 1 CECF biogenic,in-vitro Oc1ccc(-c2cc(/C=C3/CN4CC[C@@H]3C4)on2)cc1O 26663636 OLMGQTCURTUFHE-XYHYMSPGSA-N 284.315 2.472 10 1 CECF Nc1ccc(Nc2ccc(NC3=NCCN3)cc2)cc1 49037567 GWLMIAFDHTWUFC-UHFFFAOYSA-N 267.336 2.384 10 1 CECF Cc1ccnc2c1CCN[C@@H]2c1cc(O)ccc1O 963074682 XSLWFOBYWTUDCI-OAHLLOKOSA-N 256.305 2.036 10 1 CECF Oc1ccccc1CNCCCNCc1ccccc1O 2984607 KTWSKIQUAVAPQO-UHFFFAOYSA-N 286.375 2.367 10 3 CECF CC(=O)Oc1cc2c(cc1C)C(=O)c1c(O)cccc1C2=O 238776284 ZRTWZYGPGCNMLX-UHFFFAOYSA-N 296.278 2.401 10 1 CECF COC(=O)Cn1c(O)c(N=NC(=O)OC)c2ccccc21 253987443 XKRFJLAGDIVXIJ-UHFFFAOYSA-N 291.263 2.370 10 1 CECF O=Cc1cc2c(s1)C(=O)c1c(O)cccc1C2=O 299832500 HLTABWFMJRXEJW-UHFFFAOYSA-N 258.254 2.042 10 1 CECF Cc1cc(C)c([C@@H]2C(=O)N3CCC[C@@H](C)N3C2=O)c(C)c1 103274714 ZMXHUQUFBZXJOB-UKRRQHHQSA-N 286.375 2.464 10 1 CECF O=Cc1cc(O)c(O)c2oc3ccccc3c(=O)c12 1857746755 YQSCVKSTOCZUFR-UHFFFAOYSA-N 256.213 2.170 10 1 CECF CC1=C[C@@H]2C(=O)c3cccc(O)c3C(=O)[C@H]2C(O)=C1 100152942 RJOOIZGQOJJWMS-TVQRCGJNSA-N 256.257 2.405 10 1 CECF COc1ccc(C2=S=C3C=CC=CN3C2=O)cc1 377866947 SIKPIIIWAGSWDX-UHFFFAOYSA-N 257.314 2.005 10 1 CECF CC1=C(O)C(=CN=Nc2ncccn2)C(CO)=CN1C 1857536617 VBJZZYJUAUIXHH-UHFFFAOYSA-N 273.296 2.055 10 1 CECF COC1=C[C@@H]2C(=O)c3cc(C)cc(O)c3C(=O)[C@@H]2C(O)=C1 100069661 KZXBZVDIQWOGQH-HZMBPMFUSA-N 286.283 2.298 10 1 CECF in-vitro N=C(N)Nc1ccc(CCc2ccc(N)cc2)cc1 49033181 YTLBEAVJXPZESK-UHFFFAOYSA-N 254.337 2.359 10 1 CECF O=C1COc2cc(O)ccc2-c2cc(O)c(O)cc21 95558584 ZAOGOJVQXXXNAU-UHFFFAOYSA-N 258.229 2.046 10 1 CECF Oc1ccccc1CNc1ccc(N2CCNCC2)cc1 473081231 AIYRIXZBMIMGIE-UHFFFAOYSA-N 283.375 2.414 10 1 CECF O=C1OC[C@@H](c2ccc(O)c(O)c2)[C@@H]1c1ccc(O)cc1 1857746704 INTBLGPAFCIVEW-WFASDCNBSA-N 286.283 2.228 10 1 CECF CN1[C@H]2C[C@@H]3C(=O)OC[C@@H]3[C@H]1Cc1c2n(C)c2ccccc12 2356541542 KPCQTOKITJYXQO-UGQVUOCMSA-N 296.370 2.269 10 1 CECF COc1ccc(C[C@@H](N)c2ccc(O)cc2O)cc1 40976107 KCNPJAMCEYNYRS-CQSZACIVSA-N 259.305 2.349 10 1 CECF COc1cc(O)cc2oc3c(O)c(O)ccc3c(=O)c12 14764382 RPWWZFGIMKOBGX-UHFFFAOYSA-N 274.228 2.072 10 1 CECF Nc1ccc2c(c1)[n+]([O-])c1cc(Cl)c(Cl)cc1[n+]2[O-] 102420363 ZPFCLUIXDSCPQX-UHFFFAOYSA-N 296.113 2.149 10 1 CECF Oc1ccc2c(c1)O[C@@H]1c3ccc(O)c(O)c3OC[C@@H]21 14820464 CLHTZHIBHTWFEM-IINYFYTJSA-N 272.256 2.413 10 1 CECF endogenous,in-man CC(C)CN1C(=O)[C@H](C)C(=O)[n+]2c1sc1ccccc12 100978926 REOIPGDGJDYWAJ-JTQLQIEISA-N 289.380 2.468 10 1 CECF O=C1c2ccccc2C(=O)[C@@H]2OC(c3ccccc3)=N[C@@H]12 1772627112 JMNKNUXYPDLLAL-XJKSGUPXSA-N 277.279 2.280 10 1 CECF NCCOCc1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587246963 ZXCLWEYZNGVAPN-UHFFFAOYSA-N 298.346 2.413 10 1 CECF Cc1cc(C)c(C2C(=O)N3CCCCN3C2=O)c(C)c1 103274707 IBVVWDODIAIYHQ-UHFFFAOYSA-N 272.348 2.075 10 1 CECF Cc1cc(O)c(O)c(Oc2cc(C(=O)O)cc(O)c2O)c1 2356681692 CFHMGNAHQVEKIA-UHFFFAOYSA-N 292.243 2.308 10 1 CECF Cc1ccnc2c1C(=O)c1scc([N+](=O)[O-])c1C2=O 1857630083 MYMOZNSVOBMYDM-UHFFFAOYSA-N 274.257 2.135 10 1 CECF O=C(CCc1ccc(O)c(O)c1)c1ccc(O)cc1O 13340335 COJOQFDCXGJYAT-UHFFFAOYSA-N 274.272 2.325 10 1 CECF CO[C@H]1C=CC2=CCN3CCc4cc(O)c(O)cc4[C@]23C1 15203703 GNBQGLMYBIWCOO-GUYCJALGSA-N 285.343 2.066 10 1 CECF endogenous,in-man [N-]=[N+]=NCC/C=C\C/C=C\CCOC(=O)COCCO 27077702 RIDCTSLRYYCANZ-JVLMNHKTSA-N 283.328 2.132 10 1 CECF COc1ccc(C(=O)Cc2ccc(O)cc2)c(O)c1O 42921682 KQWFSABOMCCDLS-UHFFFAOYSA-N 274.272 2.237 10 1 CECF COc1cc(C/N=N/c2ncnc3n[nH]cc23)ccc1O 169685229 KXRNOVBWVKIJFZ-FBMGVBCBSA-N 284.279 2.351 10 1 CECF Oc1nnc(/N=N/c2c(O)[nH]c3ccc(F)cc23)c(O)n1 102854331 FYTWYVGUWNYSAM-FOCLMDBBSA-N 290.214 2.024 10 1 CECF O=C1c2ccccc2C(=O)c2[nH]c(-c3cncs3)nc21 1857655809 YPOBXGKLBIQQOJ-UHFFFAOYSA-N 281.296 2.309 10 1 CECF O=C1Nc2ccccc2/C1=C\c1ccc(O)c(O)c1O 71330537 WAXANFYRHQMBQV-JXMROGBWSA-N 269.256 2.296 10 1 CECF COc1cc(O)cc2oc3ccc(O)c(O)c3c(=O)c12 238784806 UZCNLWALTPXJQR-UHFFFAOYSA-N 274.228 2.072 10 1 CECF NC(=S)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12 377551737 ZDRKWFOPEONBOM-UHFFFAOYSA-N 265.254 2.109 10 1 CECF CC/C=[S@@](\C)NS(=O)(=O)c1ccc(C)cc1 169689396 QJXAMWDIZZXMHH-OAHLLOKOSA-N 259.396 2.299 10 1 CECF Nc1ccc(N=Nc2ccc(S(N)(=O)=O)cc2)cc1 256653708 JSHXITVMUADQEA-UHFFFAOYSA-N 276.321 2.332 10 1 CECF in-vitro COC(=O)c1ccc2c(c1O)C(=O)c1cc(C)ccc1C2=O 14488662 XPZLKUKPOGRABI-UHFFFAOYSA-N 296.278 2.263 10 1 CECF COc1cc(O)c2c(c1C)C(=O)c1c(C)coc1C2=O 14488243 ZFHSXUGNKPSLIN-UHFFFAOYSA-N 272.256 2.386 10 1 CECF O=C1CSC(=S)N1Cc1nnc(-c2ccccc2)o1 103265658 SINPEWXXGMNBII-UHFFFAOYSA-N 291.357 2.097 10 1 CECF CC(C)=CCc1c(O)c(O)c(O)c2c1CC(=O)O[C@@H]2C 13480271 BADOYDRZVCGQJD-MRVPVSSYSA-N 278.304 2.472 10 1 CECF COc1ccc(-c2cn(-c3ccc(N)cc3)nn2)cc1O 28567037 IEIDCPJRYZWCFT-UHFFFAOYSA-N 282.303 2.231 10 1 CECF CC(C)[C@@H]1C[C@@]23O[C@]2(CO1)C(=O)c1ccccc1C3=O 473102888 LKVCAQAELUWXAJ-VBNZEHGJSA-N 272.300 2.018 10 1 CECF CN(C)c1ccc(/C=C/C(=O)N2CCC=CC2=O)cc1 1857768805 IKINNZMQHPOSGA-DHZHZOJOSA-N 270.332 2.081 10 1 CECF C[C@H]1O[P@](=O)(Oc2ccccc2)[C@H](O)[C@H](O)[C@H]1N=[N+]=[N-] 13659972 MYCWXDOZZQAKPG-YSFJWWBDSA-N 299.223 2.035 10 3 CECF Oc1ccc([C@H]2COc3c(ccc(O)c3O)C2)cc1O 64549061 WPIRLNGTDPHQFI-SNVBAGLBSA-N 274.272 2.228 10 1 CECF COc1ccccc1[C@]12O[C@H]1C(=O)c1ccccc1C2=O 169327697 MSPNONLGWLLOJR-DLBZAZTESA-N 280.279 2.369 10 1 CECF O=C1CC(=O)C(=O)C(C[C@H]2CC[C@H]3CCCC[C@@H]3C2)C1=O 169730550 KVMHUUZTAJHRJT-QJPTWQEYSA-N 290.359 2.279 10 1 CECF O=C(O)c1cc(CCc2ccc(O)c(O)c2)ccc1O 1642264 ZJYYJIKJRQVSND-UHFFFAOYSA-N 274.272 2.287 10 1 CECF Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)C[C@@H]2O 895955 FSYDWKPCKNCRDI-QWHCGFSZSA-N 290.271 2.066 10 1 CECF endogenous,in-man CN(C)c1ccc(-c2nc3c(s2)[C@@H](O)CNC3)cc1 53313782 AAYOKGQBAZHMFV-LBPRGKRZSA-N 275.377 2.013 10 1 CECF COc1oc2c(c1OC)C(=O)C(=O)c1ccccc1-2 13410069 SYJUBSQKAFMRSZ-UHFFFAOYSA-N 258.229 2.343 10 1 CECF biogenic,in-vitro COc1cccc2c1C(=O)c1ccc3c(c1C2=O)OCO3 14775107 FUTFGPRGXGYEAF-UHFFFAOYSA-N 282.251 2.199 10 1 CECF Oc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1O 13675618 OASBIGBNMZTLBE-UHFFFAOYSA-N 294.270 2.061 10 1 CECF COc1cc(-c2cn(-c3ccc(N)cc3)nn2)ccc1O 28567278 MJXBOJKYJYAMQE-UHFFFAOYSA-N 282.303 2.231 10 1 CECF COC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1 29487064 LJPQLHVXKIFWMD-XNRPHZJLSA-N 298.386 2.311 10 1 CECF C=CC=CC[C@@]1(OC)Cc2cc(O)c(O)c(O)c2CO1 2356832010 HYZZSDLHLBRPDT-HNNXBMFYSA-N 278.304 2.351 10 1 CECF COc1ccc2nc3c(n2c1)C(=O)C(=O)c1ccccc1-3 653813215 YPGSDBSFQPHKMV-UHFFFAOYSA-N 278.267 2.389 10 1 CECF CN(CCO)c1ccc(-c2nc3ccncc3[nH]2)cc1 587193163 VBDYAEYXEVIQEE-UHFFFAOYSA-N 268.320 2.053 10 1 CECF CC1=C(C(=O)N2CCOCC2)Sc2ccccc2N1 103220031 COGSCDOYEBDCEI-UHFFFAOYSA-N 276.361 2.295 10 1 CECF COC(=O)c1sc2nc(C)c(N(C)C)cc2c1N 1857567502 WDZHFFFSDUXVDO-UHFFFAOYSA-N 265.338 2.040 10 1 CECF COc1cc(O)c2c(=O)oc3cc(O)c(O)c(C)c3c2c1 2356468010 NQGSPODDMCKPBZ-UHFFFAOYSA-N 288.255 2.380 10 1 CECF Oc1cc2c(cc1O)[C@H]1c3cncc(F)c3CN[C@@H]1CC2 28764795 DPWOYQPDXBTFJT-CJNGLKHVSA-N 286.306 2.182 10 1 CECF NCc1cc(O)c(O)c(Br)c1Br 199773783 PMEBUMBHDGNYKW-UHFFFAOYSA-N 296.946 2.082 10 1 CECF O=C(O)c1[nH]c2cc(O)c(O)cc2c1-c1cccnc1 84732598 VHTLJBKAJXBJBY-UHFFFAOYSA-N 270.244 2.339 10 1 CECF Cc1ccc(S(=O)(=O)NNc2nc(C)cs2)cc1 64454490 KECWEEFWVGLRLS-UHFFFAOYSA-N 283.378 2.065 10 1 CECF CN1CCc2cc(N)cc3c2[C@@H]1Cc1ccc(O)c(O)c1-3 1657567 MJZQRNCUULBFRH-ZDUSSCGKSA-N 282.343 2.432 10 1 CECF COc1ccc(N2CC[N+]3(CC2)C[C@H](C)O[C@H](C)C3)cc1 66111943 QWYFEMKYHMSIJA-GASCZTMLSA-N 291.415 2.139 10 1 CECF O=C1Oc2cc(O)c(O)cc2/C1=C\c1ccc(O)cc1 207182267 PMAHDYPYFBPDHP-VZUCSPMQSA-N 270.240 2.263 10 1 CECF Nc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc1 11422315 PTAHPHXWCJDLHU-AWEZNQCLSA-N 270.332 2.110 10 1 CECF CC1=C(O)/C(=C/N=Nc2ncccn2)C(CO)=CN1C 377449001 VBJZZYJUAUIXHH-YKYHXMJYSA-N 273.296 2.055 10 1 CECF CCOC(=O)[C@H]1Nc2ccc(C(=O)O)cc2[C@@H]2C=CC[C@H]12 972004 LQFSYWYGZHWLIW-SUNKGSAMSA-N 287.315 2.402 10 1 CECF CCOC(=O)C(=O)/N=N/c1c(O)[nH]c2ccccc12 101473228 YGEPQINLIMIKPR-CCEZHUSRSA-N 261.237 2.047 10 1 CECF O=C(c1ccc(O)c(O)c1)c1cc2cc(O)ccc2oc1=O 169327027 KGKFQKGDOBAWHC-UHFFFAOYSA-N 298.250 2.141 10 1 CECF Nc1[nH]ncc1-c1nc2ccc([N+](=O)[O-])cc2s1 114397916 PIMULLTXNIWAMA-UHFFFAOYSA-N 261.266 2.177 10 1 CECF Cc1[nH]c2ccccc2c1C/N=N/c1nncn1N 169692003 SQSUYTAAKQBBMQ-SAPNQHFASA-N 255.285 2.066 10 1 CECF O=C(OCCc1ccc(F)cc1)c1cc(O)c(O)c(O)c1 1857587655 HKHRHBIJDSXANU-UHFFFAOYSA-N 292.262 2.342 10 1 CECF C[C@@H](O)CCCCC[C@@H]1OC(=O)c2cc(O)c(O)c(O)c21 2356743099 CCQCHDCQHKRXLD-KCJUWKMLSA-N 296.319 2.346 10 1 CECF Nc1ccc(-c2cn(-c3ccc(N)cc3)nn2)cc1 28567471 AUJUNISZLHSGLE-UHFFFAOYSA-N 251.293 2.099 10 1 CECF COc1c(O)c(O)cc2c1C(=O)c1c(C)ccnc1-2 14815002 BLNHNGSPCSRCFH-UHFFFAOYSA-N 257.245 2.021 10 1 CECF CO[C@@]12C=C[C@@H](CC1)[C@@H]1C(=O)c3cccc(O)c3C(=O)[C@@H]12 34108564 DTYOKLBFUMXVCM-DXESEDFUSA-N 284.311 2.369 10 1 CECF N[C@H](Cc1ccc(F)cc1)c1ccc(O)c(O)c1O 45496025 RVFVMFMGJOUNPW-LLVKDONJSA-N 263.268 2.185 10 1 CECF CC(C)n1nnc(NCc2ccc(N3CCCC3)cc2)n1 95665669 KHVXHVXUQWVUPD-UHFFFAOYSA-N 286.383 2.466 10 1 CECF CC(C)N[C@H]1[C@@H]2CC[C@@H](C2)[C@@]1(O)c1ccc(O)c(O)c1 27983462 KEUBXSDYVDQAIJ-LZJQFABFSA-N 277.364 2.082 10 1 CECF COc1cc2c(c(OC)c1C=O)C(=O)c1ccccc1C2=O 33836210 ULIAIGCCXMQZGJ-UHFFFAOYSA-N 296.278 2.292 10 1 CECF COC1=C[C@H]2C(=O)c3cc(C)cc(O)c3C(=O)[C@H]2C(O)=C1 100069663 KZXBZVDIQWOGQH-QMTHXVAHSA-N 286.283 2.298 10 1 CECF in-vitro Cc1ccc(C)n1-c1ccc(CC(=O)O)cc1C(=O)O 29060670 JYJIDGWGZOOLRW-UHFFFAOYSA-N 273.288 2.419 10 1 CECF O=[N+]([O-])c1ccc2nc(-c3ccc(O)c(O)c3O)[nH]c2c1 82159898 YBCNKFCBUKQCLH-UHFFFAOYSA-N 287.231 2.255 10 1 CECF CCOC(=O)[C@H]1Nc2c(O)cccc2[C@@H]2C=CC[C@H]12 101170464 VTFJMPZCUSAADD-CHIMOYNISA-N 259.305 2.409 10 1 CECF O=C(O)c1c(O)cccc1CCc1ccc(O)c(O)c1 13340580 URUXTLRKECSGEE-UHFFFAOYSA-N 274.272 2.287 10 1 CECF Nc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1 102928302 VHVHQZWFQHXSKY-UHFFFAOYSA-N 285.255 2.159 10 1 CECF Cc1cc(C)c([C@@H]2C(=O)N3CCC[C@H](C)N3C2=O)c(C)c1 103274709 ZMXHUQUFBZXJOB-DZGCQCFKSA-N 286.375 2.464 10 1 CECF Oc1ccc2c(c1O)Cc1ccc(F)c3c1[C@H]2CNC3 13479471 JXSUIOSNLYNZRX-NSHDSACASA-N 271.291 2.376 10 1 CECF Nc1sccc1C(=O)N1CCN(c2ccccc2)CC1 103121651 VEZKIDOGGPMIOH-UHFFFAOYSA-N 287.388 2.293 10 3 CECF O=S(=O)(/C=C/c1ccc(O)c(O)c1)CC1CCC1 1857586823 AODBPROFEJGJPN-VOTSOKGWSA-N 268.334 2.283 10 1 CECF N=C(N)Nc1ccc(NC(=O)Oc2ccc(N)cc2)cc1 1857539850 NSDVUXAFEOVNGB-UHFFFAOYSA-N 285.307 2.185 10 1 CECF O=C(O)Cc1cccc2c1C(=O)c1ccccc1C2=O 27551668 JWPRWTACQJPGKP-UHFFFAOYSA-N 266.252 2.089 10 1 CECF Cc1ccnc2c1CCN[C@H]2c1c(O)cccc1O 963081974 ABCXBPNWXRCRRJ-HNNXBMFYSA-N 256.305 2.036 10 1 CECF Oc1ccc(-c2c(O)c(O)cc3c2CCNCC3)cc1 29557434 MKXCPBWJFXOHMC-UHFFFAOYSA-N 271.316 2.159 10 1 CECF O=C(Cc1ccccc1)C(=O)Cc1ccc(O)cc1 6529331 PJJNUMKZYDTVRG-UHFFFAOYSA-N 254.285 2.316 10 1 CECF in-vitro O=C1c2ccccc2C(=O)c2c(NC[C@H]3CO3)cccc21 5593841 IQWLKDBTUNXTFR-JTQLQIEISA-N 279.295 2.273 10 1 CECF COc1ccc2c(c1)CNc1cc(CC(=O)O)ccc1C2=O 40464999 ONHFRVCBDDYOMQ-UHFFFAOYSA-N 297.310 2.479 10 1 CECF COc1cncc2[nH]c(-c3ccc(N(C)CCO)cc3)nc12 587193331 YXWQCUGULVGOBK-UHFFFAOYSA-N 298.346 2.062 10 1 CECF NCc1cc(Cl)cc(I)c1O 29220868 OXYAPTUVHFFTKB-UHFFFAOYSA-N 283.496 2.109 10 1 CECF Cc1cc(O)c(C(=O)Cc2ccc(O)c(O)c2)cc1O 64540211 OHGHAOJFWXBLCU-UHFFFAOYSA-N 274.272 2.243 10 1 CECF O=C(CCc1ccc(O)cc1)c1ccc(O)c(O)c1O 14505495 AVLSYSRXOOYYEM-UHFFFAOYSA-N 274.272 2.325 10 1 CECF O=C(O)CNc1c2ccccc2[n+]([O-])c2ccccc12 5884199 VYFDJEJOCBBXMG-UHFFFAOYSA-N 268.272 2.123 10 1 CECF COc1ccc([C@@]23O[C@@H]2C(=O)c2ccccc2C3=O)cc1 169327706 WNBYZRDRRKXIQD-SJORKVTESA-N 280.279 2.369 10 1 CECF O=C1NC(=S)S/C1=C\c1ccc2cccnc2n1 1772594410 ZWIGJQFCBVUBOS-TWGQIWQCSA-N 273.342 2.119 10 1 CECF Cc1ccc2c(c1)C(=O)[C@H](O)[C@H](c1cccc(O)c1O)O2 1772637998 IFQCRXYXQBZYGP-HOTGVXAUSA-N 286.283 2.084 10 1 CECF Cn1c(=O)c2c(Cl)cccc2c(=O)n1CCCN=[N+]=[N-] 169350356 NLNVYJGFGMGTFQ-UHFFFAOYSA-N 293.714 2.054 10 1 CECF O=C1c2ccc(O)c(O)c2C(=O)N1[C@@H]1CCc2ccccc21 45321673 ANEUNEGOGJPVGI-GFCCVEGCSA-N 295.294 2.381 10 1 CECF Oc1cc2c(cc1O)[C@H]1Cc3cccc(O)c3CN1CC2 96930032 SJCUJBCYBXGZOY-CQSZACIVSA-N 283.327 2.459 10 1 CECF CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N\c1ccccc1Cl 102716017 GKOXPOJLFCAQSH-IRUFBXEESA-N 295.755 2.254 10 1 CECF O=C1Oc2ccccc2/C1=C\c1cc(O)c(O)c(O)c1 28525316 GWOXHXZCZOHVPQ-BJMVGYQFSA-N 270.240 2.263 10 1 CECF CO[C@@]12C=C[C@@H](CC1)[C@@H]1C(=O)c3cccc(O)c3C(=O)[C@H]12 252426597 DTYOKLBFUMXVCM-ZQYAWMDMSA-N 284.311 2.369 10 1 CECF CN(CCO)c1ccc(-c2nc3ncccc3[nH]2)cc1 587193295 XQHIFRSRRRQBQZ-UHFFFAOYSA-N 268.320 2.053 10 1 CECF COC1=C[C@@H]2C(=O)c3cc(C)cc(O)c3C(=O)[C@H]2C(O)=C1 100069660 KZXBZVDIQWOGQH-IINYFYTJSA-N 286.283 2.298 10 1 CECF in-vitro O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)cc(O)cc12 238730677 OKWARDZSQXQGBL-UHFFFAOYSA-N 286.239 2.282 10 1 CECF CN1CCc2cc(N)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 5851200 MJZQRNCUULBFRH-CYBMUJFWSA-N 282.343 2.432 10 1 CECF Cc1ccc(C)n1-c1ccccc1S(=O)(=O)O 219898289 FVVHYYCEZPRIKW-UHFFFAOYSA-N 251.307 2.341 10 1 CECF O=C1C[C@@H](c2ccc(O)cc2)Oc2c(O)c(O)cc(O)c21 14728445 NUNODKNZSZKXGY-LBPRGKRZSA-N 288.255 2.216 10 1 CECF O=C1OCC=C1CSC(=S)NCc1ccccc1 71342005 PIUPQDZRRXBSPS-UHFFFAOYSA-N 279.386 2.278 10 1 CECF CC(C)c1nn(C)c2c1[C@@H](c1cc(C=O)ccc1O)NCC2 962915927 WCLDSEPHLYWSLC-QGZVFWFLSA-N 299.374 2.297 10 1 CECF O=C1c2c(ccc(O)c2O)CN1Cc1ccccc1 28967056 OLROXRGZCWDGPG-UHFFFAOYSA-N 255.273 2.254 10 1 CECF Cc1ccc2c(c1)C(=O)C(=O)[C@H](c1ccc(O)c(O)c1)O2 957811014 FTKBCHASMGCLLN-INIZCTEOSA-N 284.267 2.292 10 1 CECF Cc1ccc2c(c1)C(=O)c1ccc(O)c(O)c1C2=O 13334364 QBYMXIKOVUNSHE-UHFFFAOYSA-N 254.241 2.182 10 1 CECF biogenic,in-vitro O=Cc1cc2ccccc2c(CN2CCOCC2)c1O 116439343 CTNJZNIQLVEQIB-UHFFFAOYSA-N 271.316 2.190 10 1 CECF O=C1C(=O)[C@@H](c2cccc(O)c2)Oc2ccccc21 28530373 UHGPAWZXGQQLQP-OAHLLOKOSA-N 254.241 2.278 10 1 CECF Oc1cc2c(cc1O)[C@@H]1c3ccccc3CN[C@@H]1CO2 34801102 QDUNOUQOKOYLCH-WBMJQRKESA-N 269.300 2.094 10 1 CECF CCC[C@@H](O)CC(=O)CCc1ccc(O)c(O)c1 1911582987 GCMULJFMLWJVMD-LLVKDONJSA-N 252.310 2.151 10 1 CECF C[C@H]1CNN=C(c2ccc(N)cc2)c2cc3c(cc21)OCO3 28004951 HUPZUQXPOIHHLK-JTQLQIEISA-N 295.342 2.457 10 1 CECF O=C(Oc1ccc2oc(=O)ccc2c1)c1ccc(O)c(O)c1 238735875 GDGVYVSUXPSLIZ-UHFFFAOYSA-N 298.250 2.423 10 1 CECF COC[C@@H](O)Cn1ccnc1N=Nc1ccccc1 254129468 PZKUHGODJAIVES-LBPRGKRZSA-N 260.297 2.306 10 3 CECF COC(=O)[C@@H]1C[C@H]2c3cccc4c3c(cn4C)C[C@@H]2N(C)C1 169312517 LJPQLHVXKIFWMD-INWMFGNUSA-N 298.386 2.311 10 1 CECF CCCCN1CCN2CCc3cc(O)c(O)cc3[C@@H]2C1 45365864 HOVXXVQWWRCKLN-AWEZNQCLSA-N 276.380 2.113 10 1 CECF Cc1cnc2nc(-c3ccc(N(C)CCO)cc3)[nH]c2c1 587193010 PCPYZWKUORXUOF-UHFFFAOYSA-N 282.347 2.362 10 1 CECF Cc1cc(C)c2c(n1)N[C@@H](c1ccccc1O)NC2=O 40408484 LSAIWXXDYBCVPM-CYBMUJFWSA-N 269.304 2.258 10 1 CECF Nc1ccc(CCCCCC(=O)N2CCOC2=O)cc1 1857762900 GKSNAHCDWAUSHD-UHFFFAOYSA-N 276.336 2.351 10 1 CECF Cc1c(Br)c(=O)oc2cc(O)c(O)cc12 29132127 SXYOBKMDMAWBOJ-UHFFFAOYSA-N 271.066 2.275 10 1 CECF O=C1c2ccccc2C(=O)c2[nH]c(-c3ccc[nH]3)nc21 1857649925 IYXJGXBRJKIZLH-UHFFFAOYSA-N 263.256 2.180 10 1 CECF C[C@H]1CS(=O)(=O)CC[C@@H]1/N=N/c1ccc([N+](=O)[O-])o1 71773565 FQPFGLOLUUUBIH-GDKMXWTHSA-N 287.297 2.095 10 1 CECF COc1cc2c(cc1Cl)N1CCCNC[C@H]1CC2 1772636516 YUFHZNAQDXAYLE-LLVKDONJSA-N 266.772 2.463 10 1 CECF O=C(NC1CC1)c1ccc(-c2ccc(O)c(O)c2)o1 40393493 QKYDWYJRAAWEOJ-UHFFFAOYSA-N 259.261 2.250 10 1 CECF CN(C)Cc1ccc2c(c1)NC(=O)[C@@H]1CCCCN21 42966083 BZEFDGXWAUOOOF-AWEZNQCLSA-N 259.353 2.059 10 1 CECF Oc1cc2c(c(-c3ccccc3)c1O)CCNCC2 29551370 XDPVSUUYFHXECY-UHFFFAOYSA-N 255.317 2.453 10 1 CECF O=C(C=Cc1ccc(O)c(O)c1)Oc1ccc(O)cc1 2356723341 FQVRDZTXNYRMFP-UHFFFAOYSA-N 272.256 2.422 10 1 CECF CCN(CC)CC(=O)N1N=C(C)C[C@@H]1c1ccccc1O 653730267 RTXVPVVJRXYIKH-CQSZACIVSA-N 289.379 2.383 10 1 CECF Cc1cc(C)c([C@@H]2C(=O)N3CC[C@@H](C)CN3C2=O)c(C)c1 103274725 IAAFGLUZEBWQTQ-MEBBXXQBSA-N 286.375 2.321 10 1 CECF CN(C)c1ccc(/C=C2\N=C3C=CC=CN3C2=O)cc1 1772649986 NJFXAEKETUFDRW-KAMYIIQDSA-N 265.316 2.418 10 1 CECF COc1cc(O)c2c(=O)oc3cc(O)c(O)cc3c2c1 45347761 CBQSPNLMOXKZHJ-UHFFFAOYSA-N 274.228 2.072 10 1 CECF COc1cc2[nH]c(-c3ccc(N(C)CCO)cc3)nc2cn1 587192874 HTFWRTLKMSIZKB-UHFFFAOYSA-N 298.346 2.062 10 1 CECF COc1cccc2c1N(C(C)=O)[C@H](C(=O)O)[C@H]1CC=C[C@H]21 1911573940 IYUKESXEKWSMOY-GMXABZIVSA-N 287.315 2.175 10 1 CECF Nc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1 5933303 JSHXITVMUADQEA-FOCLMDBBSA-N 276.321 2.332 10 1 CECF in-vivo CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](C(=O)O)N2 13600827 QLBLLPHHKLJIQF-MJVIPROJSA-N 272.304 2.183 10 1 CECF COC(=O)c1cc(NCc2ccccc2O)ccc1O 13732190 GIAGGFBJOMQPDM-UHFFFAOYSA-N 273.288 2.497 10 1 CECF COC(=O)[C@H]1C[C@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1 29487061 LJPQLHVXKIFWMD-DUVNUKRYSA-N 298.386 2.311 10 1 CECF COc1ccc([C@@H]2C(=O)C(=O)[C@@H]2NCCC(C)(C)C)cc1 28474525 VZASBGNUYRGRGZ-UONOGXRCSA-N 289.375 2.325 10 1 CECF O=C1c2ccccc2C(=O)c2c1cnc1c2C(=O)CCC1 40833997 MARMPOQVYZHPOD-UHFFFAOYSA-N 277.279 2.376 10 1 CECF O=c1cc(-c2ccco2)oc2cc(O)c(O)c(O)c12 653795327 CIVXKMRCCXLILQ-UHFFFAOYSA-N 260.201 2.170 10 1 CECF Oc1cc(O)cc(C=Cc2cc(O)c(O)c(O)c2)c1 2356573488 PBRNOKNVNSKDQZ-UHFFFAOYSA-N 260.245 2.385 10 1 CECF O=C(NCc1cccc(O)c1)c1cc2cc(O)c(O)cc2[nH]1 27549366 CEOPOHZFPYCFPF-UHFFFAOYSA-N 298.298 2.215 10 1 CECF CO[C@H](C)C=Cc1coc2cc(O)c(O)cc2c1=O 2356738965 PSJCUIWULVTHIX-MRVPVSSYSA-N 262.261 2.252 10 1 CECF O=C1c2[nH]cc3c2C(=NCC3)c2c(-c3ccccc3)n[nH]c21 13687143 KLCRSGSJHQZTHO-UHFFFAOYSA-N 288.310 2.343 10 1 CECF CO[C@@]12C=C[C@H](CC1)[C@H]1C(=O)c3cccc(O)c3C(=O)[C@@H]12 102997902 DTYOKLBFUMXVCM-JEJUNWBBSA-N 284.311 2.369 10 1 CECF CCN(CC)/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 36380547 ONKVZWFYHPQIKD-PTNGSMBKSA-N 299.243 2.016 10 1 CECF Cc1cc(C)c(/C=C2\C(=O)NN=C2c2nccs2)[nH]1 36338804 NAUNRTVGEXKWLX-TWGQIWQCSA-N 272.333 2.006 10 1 CECF O=C1c2c(ccc(O)c2O)CN1C1Cc2ccccc2C1 45334455 IJHLSOWFWJZOJD-UHFFFAOYSA-N 281.311 2.221 10 1 CECF Oc1ccc(-c2nnc(-c3ccc(O)c(O)c3)o2)cc1O 142480989 WCJKCKPWAQAOTM-UHFFFAOYSA-N 286.243 2.226 10 1 CECF CCN1C(=O)/C(=C/c2ccc3nonc3c2)SC1=S 84653096 NEGGQAVMRKWTLW-POHAHGRESA-N 291.357 2.444 10 1 CECF CCCCCc1cc(O)cc(O)c1[C@H]1COCCN1C=O 2356284152 PVIDAEQOTPJCKG-CQSZACIVSA-N 293.363 2.360 10 1 CECF COC(=O)c1cc2c(s1)C(=O)c1ccccc1C2=O 1772584318 FQQIHAMJWRGCTC-UHFFFAOYSA-N 272.281 2.310 10 1 CECF N=C(N)N1N=C(c2ccccc2O)C[C@H]1c1ccccc1O 73169613 MJALITIFULLDKD-ZDUSSCGKSA-N 296.330 2.142 10 1 CECF NCCNc1ccc2ncnc3c2c1C(=O)c1ccccc1-3 13589938 DSMHUADNKPPUNY-UHFFFAOYSA-N 290.326 2.212 10 1 CECF Cn1c(NCC(=O)c2ccc(O)c(O)c2)nc2ccccc21 59064082 RIVFZTDDXDTXNS-UHFFFAOYSA-N 297.314 2.279 10 1 CECF O=C1C(=O)[C@H](c2ccccc2)Oc2ccc(O)cc21 28530375 LWOHIUGODQTUJY-HNNXBMFYSA-N 254.241 2.278 10 1 CECF Cc1cc(=O)c2c(O)c(O)c(O)c(CC(C)C)c2o1 28656067 ADNKLAAIRXDEOP-UHFFFAOYSA-N 264.277 2.417 10 1 CECF O=C1c2ncccc2C(=O)c2sc(-c3cscn3)nc21 1857770575 SXJDZEKILPTDGK-UHFFFAOYSA-N 299.336 2.437 10 1 CECF Cc1cc(O)cc2c1C[C@@H](O)[C@H](c1ccc(O)c(O)c1)O2 2356391224 LPTRNLNOHUVQMS-ZBFHGGJFSA-N 288.299 2.149 10 1 CECF Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)C[C@H]2O 895951 FSYDWKPCKNCRDI-CHWSQXEVSA-N 290.271 2.066 10 1 CECF endogenous,in-man CN(C(=O)Oc1ccc(CN)cc1)c1ccc(N)cc1 1857600487 CDQWIMPSKIANFP-UHFFFAOYSA-N 271.320 2.363 10 1 CECF Oc1ccc([C@H]2OCCc3cc(O)c(O)cc32)cc1O 84653707 OLEHILHKGHOVLE-OAHLLOKOSA-N 274.272 2.171 10 1 CECF O=C1OC(c2ccccc2)=NC1=Cc1ccc(O)c(O)c1 2356545675 MYSOXERGEXUHQJ-UHFFFAOYSA-N 281.267 2.442 10 1 CECF COc1cccc2c1C(=O)c1c(cc(O)c(C)c1O)C2=O 14814212 WBONGPMTZMQLBX-UHFFFAOYSA-N 284.267 2.190 10 1 CECF Cc1cc(O)c([C@H]2NCCc3ccc(O)cc32)c(O)c1 963354259 VPAGTLYQNFMQJI-INIZCTEOSA-N 271.316 2.347 10 1 CECF Oc1ccc([C@@H]2c3ccccc3[C@@H](O)C[C@@H]2O)cc1O 2356396831 XLRAUHHMIBQRCR-CWRNSKLLSA-N 272.300 2.028 10 1 CECF CC/C=[S@](\C)NS(=O)(=O)c1ccc(C)cc1 169689397 QJXAMWDIZZXMHH-HNNXBMFYSA-N 259.396 2.299 10 1 CECF Nc1ccc(CCc2ccc(NC3=NCCN3)cc2)cc1 49037551 DKAZZLZQLOZSIT-UHFFFAOYSA-N 280.375 2.425 10 1 CECF Cc1cc(O)c(O)cc1-c1cc(O)cc(O)c1C(=O)O 39559715 LACFACJZTLCIGY-UHFFFAOYSA-N 276.244 2.183 10 1 CECF Oc1cc2c(cc1O)[C@@H]1Cc3cccc(O)c3CN1CC2 96930031 SJCUJBCYBXGZOY-AWEZNQCLSA-N 283.327 2.459 10 1 CECF O=C(c1cc(O)c(O)c(O)c1)c1c[nH]c2cccc(O)c12 1857544320 HNVXQWCTTSWTAE-UHFFFAOYSA-N 285.255 2.221 10 1 CECF Oc1ccc(/C=C/c2cc(O)c(O)c(O)c2)cc1O 36428475 NHDCJIRSEKZXEL-OWOJBTEDSA-N 260.245 2.385 10 1 CECF CN(C)c1ccc(/C=C2\N=C3SCCCN3C2=O)cc1 169329790 NZVVIFOMXVSSOZ-RAXLEYEMSA-N 287.388 2.429 10 1 CECF Oc1nnc(N=Nc2c(O)[nH]c3ccc(F)cc23)c(O)n1 254044447 FYTWYVGUWNYSAM-UHFFFAOYSA-N 290.214 2.024 10 1 CECF CC1=NN(C(=O)CN2CCCC2)[C@@H](c2ccccc2O)C1 653729255 QXCMALUJWSSGJN-CQSZACIVSA-N 287.363 2.137 10 1 CECF O=C1c2ccccc2C(=O)c2cc3c(cc21)CS(=O)C3 5883239 NHWRZAVVCMOKNF-UHFFFAOYSA-N 282.320 2.224 10 1 CECF C[C@H](O)CN[C@H](C)c1cc2c(o1)C(=O)c1ccccc1C2=O 1857767842 HPQJDZBIHNUDQA-VHSXEESVSA-N 299.326 2.086 10 1 CECF O=C(O)c1cc(N2C(=O)CSC2=S)ccc1Cl 40829345 SCTUFXQMYXLRHS-UHFFFAOYSA-N 287.749 2.403 10 1 CECF Oc1ccc2c(c1)O[C@@H]1c3ccc(O)c(O)c3OC[C@H]21 14820466 CLHTZHIBHTWFEM-QMTHXVAHSA-N 272.256 2.413 10 1 CECF endogenous,in-man Oc1ccc([C@H]2O[C@@H]2c2cc(O)cc(O)c2O)cc1 238784298 IBYGNZNUADDWBI-ZIAGYGMSSA-N 260.245 2.322 10 1 CECF C[C@H]1O[P@@](=O)(Oc2ccccc2)[C@H](O)[C@H](O)[C@H]1N=[N+]=[N-] 13659969 MYCWXDOZZQAKPG-PCLSXYHDSA-N 299.223 2.035 10 3 CECF COc1cc(O)c2c(c1)C(=O)[C@H]1C=C(C)C=C(O)[C@@H]1C2=O 2356427593 GDKCLRVMYLLXBX-TVQRCGJNSA-N 286.283 2.414 10 1 CECF O=C1Oc2cc(O)c(O)cc2C1=Cc1ccc(O)cc1 2356645415 PMAHDYPYFBPDHP-UHFFFAOYSA-N 270.240 2.263 10 1 CECF CC[C@H]1C(=O)c2cc(OCC(=O)O)c(C)c(C)c2C1=O 49760052 QVKIGSUPXFJRIV-VIFPVBQESA-N 276.288 2.172 10 1 CECF O=c1c(-c2ccc(O)cc2O)coc2c(O)c(O)ccc12 14759016 MMEMQPVSEZVECO-UHFFFAOYSA-N 286.239 2.282 10 1 CECF CCN(CC)/[N+]([O-])=N/OCc1ccc([N+](=O)[O-])cc1 96932940 BPPRZJJAGLTZHF-QINSGFPZSA-N 268.273 2.246 10 1 CECF Oc1ccccc1CN=c1cc2cccnc2c[nH]1 621430367 RFWSOOAVOKFMKZ-UHFFFAOYSA-N 251.289 2.369 10 1 CECF Nc1ccc(N2CCNC(=O)c3ccccc32)cc1 169342381 FYPNDPFRSQSHAX-UHFFFAOYSA-N 253.305 2.150 10 1 CECF O=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)cc1 28967068 XLAPRLGXHRZBNV-UHFFFAOYSA-N 273.263 2.393 10 1 CECF Cc1cncc2[nH]c(-c3ccc(N(C)CCO)cc3)nc12 587192818 FKLGYYUPTOIXFS-UHFFFAOYSA-N 282.347 2.362 10 1 CECF Cc1ccc(O)c2c1C(=O)c1cccc(O)c1C2=O 13334426 SRVOZHBUHVINKL-UHFFFAOYSA-N 254.241 2.182 10 1 CECF Oc1ccc(CCNC2=NCCc3ccccc32)cc1O 169331938 NQKGVENBQIWSGK-UHFFFAOYSA-N 282.343 2.233 10 1 CECF Nc1ccc(Nc2ncnc3c2C(=O)CC=N3)cc1 263620444 FWUUBTREFIXWHX-UHFFFAOYSA-N 253.265 2.091 10 1 CECF in-vitro NCc1cc(Nc2ncnc(-c3ccccc3)n2)ccc1O 63539269 PJPRVHYLYNCEGA-UHFFFAOYSA-N 293.330 2.447 10 1 CECF Oc1ccc([C@@H]2COc3c(ccc(O)c3O)C2)cc1O 64549062 WPIRLNGTDPHQFI-JTQLQIEISA-N 274.272 2.228 10 1 CECF COc1ccc(O)c2c1C(=O)c1c(coc1C)C2=O 137117556 GYKOSPGHDOKDEY-UHFFFAOYSA-N 258.229 2.078 10 1 CECF COc1ccn2ncc(CNC(=S)SC)c2c1 28866217 OYBXQGFOXXRJMV-UHFFFAOYSA-N 267.379 2.080 10 1 CECF O=c1[nH]c2cnccc2n1Cc1cc(Cl)ccc1O 29395879 FUZAYAKIOFPRQP-UHFFFAOYSA-N 275.695 2.132 10 1 CECF O=C1c2ccncc2C(=O)c2c1[nH]c1ccc(F)cc21 1857630754 NDVGOJROJNAITN-UHFFFAOYSA-N 266.231 2.477 10 1 CECF CC(C)=CC[C@@H](O)[C@@H]1CC(=O)c2c(O)ccc(O)c2C1=O 102188004 KZMBOGBPQOULEH-VHSXEESVSA-N 290.315 2.200 10 1 CECF O=C1c2ccccc2C(=O)[C@]2(c3ccc(F)cc3)O[C@@H]12 169327679 MNOYMLUZONOVFW-HOTGVXAUSA-N 268.243 2.499 10 1 CECF CN(C)c1ccc(-c2nc3c(s2)[C@H](O)CNC3)cc1 53313780 AAYOKGQBAZHMFV-GFCCVEGCSA-N 275.377 2.013 10 1 CECF OC1=C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C1 103538576 MBKCCFSHAHNZMT-UHFFFAOYSA-N 288.255 2.371 10 1 CECF biogenic,in-vitro COC(=O)c1cc(C)cc2c1C(=O)c1cccc(O)c1C2=O 14488666 TXAVGOBQGWLKSU-UHFFFAOYSA-N 296.278 2.263 10 1 CECF NC(=S)N=Nc1c(O)[nH]c2cc(F)c(F)cc12 253961261 PXVXRUMAMVILSO-UHFFFAOYSA-N 256.237 2.479 10 1 CECF [O-][n+]1c2ccccc2[n+]([O-])c2c3ccccc3c(O)cc21 102076375 TZJYERXUQHSITJ-UHFFFAOYSA-N 278.267 2.119 10 1 CECF COc1cc(O)c2c(c1)C(=O)c1cc(C)ccc1C2=O 6071311 IBTIVMOKTOHUFA-UHFFFAOYSA-N 268.268 2.485 10 1 CECF O=c1ccc([N+](=O)[O-])c[c-]1C/N=N/c1ccc(Cl)nn1 169688538 ZCKFMXVSQGTHJS-FYWRMAATSA-N 292.662 2.401 10 1 CECF O=C1c2ccccc2C(=O)c2[nH]c(-c3ccncc3)nc21 1857652283 JPUCOGDXXYKWDM-UHFFFAOYSA-N 275.267 2.247 10 1 CECF COC(=O)c1cccc(NCc2cc(O)ccc2O)c1 13732202 HTWAXGHCHPIQLQ-UHFFFAOYSA-N 273.288 2.497 10 1 CECF CCC[C@@H]1C[C@@H]2OC(=O)c3c(cc(OC)c(O)c3O)[C@H]2O1 2356379505 XFTQOARYRNZEFJ-LJXOEOAUSA-N 294.303 2.276 10 1 CECF O=C1CC(=O)C(=O)C(C[C@H]2CC[C@@H]3CCCC[C@@H]3C2)C1=O 169730548 KVMHUUZTAJHRJT-SDDRHHMPSA-N 290.359 2.279 10 1 CECF COc1cccc2c1C(=O)c1c(cc(C)c(OC)c1O)C2=O 14814130 QEDHFSLDPVSXCP-UHFFFAOYSA-N 298.294 2.493 10 1 CECF Cc1cc(O)nc2c(/N=N\c3ccc(O)cc3)c(N)nn12 102323645 ULGKJVGYTSXNNV-MSUUIHNZSA-N 284.279 2.447 10 1 CECF Nc1ccc(CNc2nc3ccccc3c(=O)o2)cc1 27527197 SCLNCYWQHLWYDP-UHFFFAOYSA-N 267.288 2.382 10 1 CECF CC(C)c1c(O)c(O)c(C=O)c2c1C(=O)[C@@H](C)CC2=O 59066230 FPEUYSMTHKWFTD-ZETCQYMHSA-N 276.288 2.439 10 1 CECF in-vitro Cc1ccccc1Cc1c(C)nc2c(C(=O)O)cnn2c1O 8661949 GJTHGQBHGNLLPK-UHFFFAOYSA-N 297.314 2.341 10 1 CECF O=C1c2ccccc2C(=O)C1(CO)c1ccc(F)cc1 237846 ZHHYSJQBZSHPQM-UHFFFAOYSA-N 270.259 2.135 10 1 CECF O=c1[nH]c(/C=C/c2ccc(O)c(O)c2O)nc2ccccc12 49112196 JSYTWTNTYJMALX-SOFGYWHQSA-N 296.282 2.210 10 1 CECF Cc1cc(C(=O)O)c(C)n1-c1ccc(C(=O)O)c(O)c1 95583638 IJUVAFWQZVRZES-UHFFFAOYSA-N 275.260 2.196 10 1 CECF Cc1ccnc2c1C(=O)c1nc3c(cc1C2=O)CCCC3 28356848 WAPRLYBLBILKTO-UHFFFAOYSA-N 278.311 2.439 10 1 CECF COc1c(O)cc2c(c1O)C(=O)c1cc(C)ccc1C2=O 14814069 QZWWTQJLGUJNEA-UHFFFAOYSA-N 284.267 2.190 10 1 CECF COc1ccc(C(=O)C(=O)c2ccc(C(=O)O)cc2)cc1 28863332 CIEDRKCFZMHQIJ-UHFFFAOYSA-N 284.267 2.459 10 1 CECF COn1c(CNC(=S)SC)cc2ccccc21 38247466 NNEJHKNYIVHPTC-UHFFFAOYSA-N 266.391 2.437 10 1 CECF O=C1C[C@@H](c2cccc(O)c2O)Oc2c(O)cc(O)cc21 85592075 IPJPEHHOBJDDIZ-ZDUSSCGKSA-N 288.255 2.216 10 1 CECF in-vitro [N-]=[N+]=NCCCCCCc1nc2c(O)nc(O)nc2[nH]1 587259286 BTVZUNXZSMSVDB-UHFFFAOYSA-N 277.288 2.177 10 1 CECF Cc1noc(O)c1/N=N/c1ccc2[nH]c(=O)[nH]c2c1 17123270 QXOQPPIYXXPNJA-CCEZHUSRSA-N 259.225 2.274 10 1 CECF COc1ccc(N2CC[N+]3(CC2)C[C@H](C)O[C@@H](C)C3)cc1 66111944 QWYFEMKYHMSIJA-GJZGRUSLSA-N 291.415 2.139 10 1 CECF COc1cc2c(c(O)c1O)c(=O)c1ccccc1n2C 238762705 NUNVWSSVDPNHPV-UHFFFAOYSA-N 271.272 2.112 10 1 CECF Oc1ccc(C[C@@H]2NCCc3cc4c(cc32)OCO4)cc1O 238751000 DKKKVRUOOKYQSH-ZDUSSCGKSA-N 299.326 2.256 10 1 CECF N[C@@H]1C[C@@H]2CCCC[C@H]2C[C@@]1(O)c1ccc(O)c(O)c1 169344340 CDYZURNKDCBCAG-DPDCMNJDSA-N 277.364 2.213 10 1 CECF CC(=O)Nc1nc(CCc2ccc(N)cc2)cs1 95582861 RUJGVKORXDOSBT-UHFFFAOYSA-N 261.350 2.469 10 1 CECF CCOC(=O)[C@H]1Nc2c(O)cccc2[C@@H]2C=CC[C@@H]12 195415632 VTFJMPZCUSAADD-PXWWUCIGSA-N 259.305 2.409 10 1 CECF CC(C)[C@H]1Nc2ccc(S(N)(=O)=O)cc2[C@@H]2C=CC[C@H]21 12382062 QAPGNKVYTHSMMC-LALPHHSUSA-N 292.404 2.444 10 1 CECF CC1=CC2=NC(=O)/C(=C\Nc3ccc(F)cc3)C(=O)N2C=C1 103278766 MOUGIFWKXAJMKB-UKTHLTGXSA-N 297.289 2.362 10 1 CECF C[C@@H](O)CCCCC[C@H]1OC(=O)c2cc(O)c(O)c(O)c21 2356743100 CCQCHDCQHKRXLD-LDYMZIIASA-N 296.319 2.346 10 1 CECF COc1ccc2c(c1)C(=O)c1c(ccc(C)c1O)C2=O 13334402 GKXGWTUBIPVNKR-UHFFFAOYSA-N 268.268 2.485 10 1 CECF biogenic,in-vitro COc1ccc([C@@]23O[C@H]2C(=O)c2ccccc2C3=O)cc1 169327709 WNBYZRDRRKXIQD-IRXDYDNUSA-N 280.279 2.369 10 1 CECF Oc1ccc([C@@H]2CNCCc3cc(O)c(O)cc32)cc1 26385505 WEQOPZCFAOUMAW-AWEZNQCLSA-N 271.316 2.081 10 1 CECF Cc1cccn2c3c(nc12)-c1ncccc1C(=O)C3=O 28651716 VPBRLYVYYCPCCW-UHFFFAOYSA-N 263.256 2.084 10 1 CECF CCCn1c(C)nc2c1C(=O)c1ccccc1C2=O 1726931 QMYKJMRDHQMLOS-UHFFFAOYSA-N 254.289 2.377 10 1 CECF CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N\c1ccc(C)cc1C 102362569 FSOGLFMMOPZSSF-YZSSSTSJSA-N 289.364 2.217 10 1 CECF CN1CCc2cn(C)nc2[C@@H]1c1cc(F)c(Cl)cc1O 963954445 KKXLNDPLLUTYTI-AWEZNQCLSA-N 295.745 2.496 10 1 CECF O=C1OC(=Cc2ccc(O)c(O)c2)c2cccc(O)c21 2356625155 CFXQRFYFWXTZOJ-UHFFFAOYSA-N 270.240 2.472 10 1 CECF COc1cc2c(c(O)c1OC)C(=O)c1cc(C)ccc1C2=O 14814073 JJRFFTIWGDNKLS-UHFFFAOYSA-N 298.294 2.493 10 1 CECF biogenic,in-vitro [N-]=[N+]=NCCCCCCc1nc2c(N)ncnc2[nH]1 587260538 STPWDWSJBOPBBO-UHFFFAOYSA-N 260.305 2.348 10 1 CECF Cc1[nH]cnc1CSCCNc1[nH]ccc1[N+](=O)[O-] 101354642 WSMQAYKMXMFXKP-UHFFFAOYSA-N 281.341 2.300 10 1 CECF Nc1ccc(NC(=O)OCCCc2c[nH]cn2)cc1 13747044 BLBMXSMLAZKUAL-UHFFFAOYSA-N 260.297 2.173 10 1 CECF COc1ccc2c3c([nH]c2c1)C(=O)c1ccncc1C3=O 1857635367 ZDXRXNTWEWNKTI-UHFFFAOYSA-N 278.267 2.347 10 1 CECF NC[C@@H]1O[C@@H](c2cccc(O)c2)Cc2c1ccc(O)c2O 26575470 SVFKIIFLKICBPG-CABCVRRESA-N 287.315 2.117 10 1 CECF CCCCCn1nnc2c1C(=O)c1ccccc1C2=O 66262206 GMLGRDXWULPVRF-UHFFFAOYSA-N 269.304 2.244 10 1 CECF O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccccc1F 43068067 MGDHOSANYPJITK-UHFFFAOYSA-N 287.246 2.033 10 1 CECF Oc1ccc2c(c1)C[C@H]1c3cc(O)c(O)cc3CCN1C2 96930030 RIEBJAWIEINKIS-HNNXBMFYSA-N 283.327 2.459 10 1 CECF Nc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1 49231543 UJQZPYKWLHVWAY-UHFFFAOYSA-N 266.348 2.231 10 1 CECF COc1cc2c(cc1OC)C(=O)c1c(ccc(C)c1O)C2=O 14814397 NKFKBTKBVWFUEN-UHFFFAOYSA-N 298.294 2.493 10 1 CECF COC(=O)/C(=C/c1ccccc1[N+](=O)[O-])CN=[N+]=[N-] 95562081 VDZCSNBTSMXBIL-RMKNXTFCSA-N 262.225 2.462 10 1 CECF [N-]=[N+]=NCCCCCCc1nc2c(O)ncnc2[nH]1 587260505 SHFOWSLIJRQKJY-UHFFFAOYSA-N 261.289 2.472 10 1 CECF O=C(C=Cc1ccc(O)c(O)c1)Oc1ccc(O)c(O)c1 2356440097 NIYQPBJUTVQCLM-UHFFFAOYSA-N 288.255 2.128 10 1 CECF Cc1ccc2c(c1)C(=O)c1ccc3c(c1C2=O)OCO3 205263981 YEDDEKKHNXBVAQ-UHFFFAOYSA-N 266.252 2.499 10 1 CECF S=C(NCCSCc1c[nH]cn1)NC1CCCCC1 13743068 QQTYGTXKALLUOK-UHFFFAOYSA-N 298.481 2.440 10 1 CECF CC[C@@H]1C(=O)N(CC)c2sc3ccccc3[n+]2C1=O 100967734 OPEQPLJZJLVAPP-SECBINFHSA-N 275.353 2.222 10 1 CECF N[C@H]1C[C@@H]2CCCC[C@H]2C[C@@]1(O)c1ccc(O)c(O)c1 105361404 CDYZURNKDCBCAG-KUDNYVPYSA-N 277.364 2.213 10 1 CECF C[C]1C=CC=C(N[C@H]2OC(=O)c3c2c2ccccc2n3C)N1 2356856406 AEOIERLICHSPLE-INIZCTEOSA-N 294.334 2.490 10 1 CECF COc1ccc([C@H]2NC(=O)c3c(C)cc(C)nc3N2)c(O)c1 40898358 KIMIQOFSBRQULA-CQSZACIVSA-N 299.330 2.267 10 1 CECF O=C1c2ccccc2C(=O)c2[nH]c(-c3cc[nH]c3)nc21 1857773502 ROYKFBYAOPHFLI-UHFFFAOYSA-N 263.256 2.180 10 1 CECF O=C(CNc1ccccc1)Nc1ccc(O)c(O)c1 473249282 UBOWDSDFSRLNQR-UHFFFAOYSA-N 258.277 2.148 10 1 CECF C[N+]1=C(C(Cl)(Cl)Cl)C(=O)c2c1ccc(O)c2O 13335174 CURJFKVTQBHLIS-UHFFFAOYSA-O 295.529 2.379 10 1 CECF COc1cc2c(cc1O)C(=O)c1c(ccc(C)c1O)C2=O 14814393 BVNMMZKNCPOEFW-UHFFFAOYSA-N 284.267 2.190 10 1 CECF biogenic,in-vitro COc1cccc2oc3c(O)c(O)ccc3c(=O)c12 14822010 JYMDNZXWINHRPD-UHFFFAOYSA-N 258.229 2.366 10 1 CECF CC(=O)Oc1cc2c(c(O)c1C)C(=O)c1ccccc1C2=O 13334373 PNCWOXZFWLCBNO-UHFFFAOYSA-N 296.278 2.401 10 1 CECF CC1=C(O)/C(=C\N=Nc2ncccn2)C(CO)=CN1C 377449000 VBJZZYJUAUIXHH-VUUBACAASA-N 273.296 2.055 10 1 CECF COc1cc2c(=O)c3c(O)cccc3oc2c(O)c1O 14764557 XCGNJCDCHNDFBZ-UHFFFAOYSA-N 274.228 2.072 10 1 CECF COc1cc2c(c(O)c1C)C(=O)c1c(OC)cccc1C2=O 14814221 IRFOQCGIKSDHOX-UHFFFAOYSA-N 298.294 2.493 10 1 CECF Cc1cc(N)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1 28822426 UWMQPYVHFSVPRM-UHFFFAOYSA-N 299.282 2.467 10 1 CECF COc1ccc(CC(=O)c2cc(O)c(O)cc2O)cc1 39269439 BXBXPFNIQZAPBM-UHFFFAOYSA-N 274.272 2.237 10 1 CECF O=C(O)c1ccc([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O 4747220 GIWPTIALDGRHLG-UHFFFAOYSA-N 297.222 2.068 10 3 CECF CC[C@@H](O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O 29307751 WFKGRIDENBAUSM-LLVKDONJSA-N 298.294 2.317 10 1 CECF O=C1c2ccccc2C(=O)[C@]2(c3ccccc3)O[C@H]12 36373950 NLSNAKRUDIWZPO-CVEARBPZSA-N 250.253 2.360 10 1 CECF CCc1nsc2c1C(=O)c1c(O)cccc1C2=O 1911575882 LYJCPQOAQMBTSD-UHFFFAOYSA-N 259.286 2.187 10 1 CECF COc1ccc[c-](C/N=N/c2ccc([N+](=O)[O-])cn2)c1=O 169690147 ZULRJLQBJIJGFX-FOCLMDBBSA-N 287.255 2.361 10 1 CECF CO[C@]12C=C[C@@H](CC1)[C@H]1C(=O)c3cccc(O)c3C(=O)[C@@H]12 102997905 DTYOKLBFUMXVCM-HZCLXVJHSA-N 284.311 2.369 10 1 CECF CCCn1c(=O)ccc2c(-c3cncs3)[nH]nc21 653833376 GDNLQTBJNOTQCG-UHFFFAOYSA-N 260.322 2.258 10 1 CECF Cc1c2cc(O)c(O)cc2cc(-c2ccc(O)c(O)c2)[n+]1C 101887234 PGFNIWAZUVANNY-UHFFFAOYSA-O 298.318 2.462 10 1 CECF NS(=O)(=O)c1cccc(/N=N/c2ccc(O)cc2)c1 45285345 HJVKSSWMWPZDOV-CCEZHUSRSA-N 277.305 2.455 10 1 CECF in-vivo COc1ccc(O)c2c1C(=O)c1c(cc(C)c(C)c1O)C2=O 14779938 QLMKDCJIJMNGMU-UHFFFAOYSA-N 298.294 2.499 10 1 CECF O=C(O)c1cc(O)c(O)c(Oc2cccc([N+](=O)[O-])c2)c1 98209076 GEHZMCJZQSUKMY-UHFFFAOYSA-N 291.215 2.497 10 1 CECF in-vitro COc1cc(C)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O 2356725821 UVPWAYXUPXGRFN-UHFFFAOYSA-N 298.294 2.493 10 1 CECF COc1cc2c(cc1N)C(=O)c1ccccc1C2=O 95592359 NWBQSTLSGBGAKG-UHFFFAOYSA-N 253.257 2.053 10 1 CECF O=C1c2ccccc2C(=O)c2sc([N+](=O)[O-])cc21 26160684 TTZXYOQHCBJQCC-UHFFFAOYSA-N 259.242 2.432 10 1 CECF O=C1OC(=Cc2ccc(O)c(O)c2)[C@H]2C=CC=C(O)[C@@H]12 2356377613 GKIXLVBTAVQQEV-OTYXRUKQSA-N 272.256 2.240 10 1 CECF O=C1O[C@H](CCCCCCCO)c2c1cc(O)c(O)c2O 2356495846 HMTGHYSCVVCOHJ-LLVKDONJSA-N 296.319 2.348 10 1 CECF Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@H]1CO2 34801103 QDUNOUQOKOYLCH-BLLLJJGKSA-N 269.300 2.094 10 1 CECF COc1ccc(O)c2oc3ccc(O)c(O)c3c(=O)c12 238782572 SYBAXHIEKUWKGG-UHFFFAOYSA-N 274.228 2.072 10 1 CECF O=C1NC(=S)/C(=C/c2cc(O)ccc2O)S1 95553343 JSVMJPILVPWINI-YWEYNIOJSA-N 253.304 2.223 10 1 CECF Cc1cc(C(=O)O)c(C)n1-c1ccc(C(=O)O)cc1 1610376 DXTQVCFWFZLZOQ-UHFFFAOYSA-N 259.261 2.491 10 1 CECF OC1=NC(=S)S/C1=C\c1ccc(O)c(O)c1O 49113543 IFRZEGIVAJENFR-UTCJRWHESA-N 269.303 2.133 10 1 CECF O=Cc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)O2 13339711 GVZIWSSFZNAGTN-CQSZACIVSA-N 258.229 2.380 10 1 CECF endogenous,in-man CCOC(=O)C(=O)/N=N/c1c(O)n(C)c2ccccc12 101735096 SYTOFEZCWYRGTQ-CCEZHUSRSA-N 275.264 2.057 10 1 CECF O=C(CCc1ccc(O)c(O)c1)Oc1cccc(O)c1O 38957372 OPGPQCWJWJDNCX-UHFFFAOYSA-N 290.271 2.047 10 1 CECF biogenic,in-vitro O=C1c2ccc(O)c(O)c2C(=O)N1[C@H]1CCc2ccccc21 45245930 ANEUNEGOGJPVGI-LBPRGKRZSA-N 295.294 2.381 10 1 CECF O=C1c2ccccc2C(=O)[C@H]2OC(c3ccccc3)=N[C@H]12 1772627110 JMNKNUXYPDLLAL-CJNGLKHVSA-N 277.279 2.280 10 1 CECF COc1ccc([C@]23O[C@H]2C(=O)c2ccccc2C3=O)cc1 169327712 WNBYZRDRRKXIQD-DLBZAZTESA-N 280.279 2.369 10 1 CECF O=C1c2cc3ncsc3cc2C(=O)c2c(O)ccc(O)c21 6002879 HTGXOYBESBPOSI-UHFFFAOYSA-N 297.291 2.483 10 1 CECF Cc1[nH]cnc1CSCCNc1ncccc1C(=O)O 34601294 SZYGUCAYLZXSSA-UHFFFAOYSA-N 292.364 2.157 10 1 CECF CN1[C@H]2C[C@H]3C(=O)OC[C@@H]3[C@H]1Cc1c2n(C)c2ccccc12 2356541541 KPCQTOKITJYXQO-CLWVCHIJSA-N 296.370 2.269 10 1 CECF Nn1c(-c2ccc(-n3cccc3)cc2)n[nH]c1=S 40862804 BGMMAXQBXDZIRV-UHFFFAOYSA-N 257.322 2.112 10 1 CECF O=c1cc(-c2ccc(O)c(O)c2)c2c(O)cc(O)cc2o1 13340142 MTPPEXKSTZLWHU-UHFFFAOYSA-N 286.239 2.282 10 1 CECF biogenic,in-vitro COc1cc(OC)c2c(c1)C(=O)c1cc(C)ncc1C2=O 13378785 ZEJGLXXBAAPUPK-UHFFFAOYSA-N 283.283 2.183 10 1 CECF Oc1cc(O)cc(/C=C/c2cc(O)c(O)c(O)c2)c1 33994951 PBRNOKNVNSKDQZ-OWOJBTEDSA-N 260.245 2.385 10 1 CECF COc1cc(O)c2c(c1C)C(=O)N1c3cccnc3CO[C@@H]21 28951060 JQNXMSRDYGHQGF-INIZCTEOSA-N 298.298 2.293 10 1 CECF O=c1c(-c2ccc(O)cc2)coc2c(O)cc(O)c(O)c12 2356605337 BNMUTGOMEWQLBJ-UHFFFAOYSA-N 286.239 2.282 10 1 CECF O=C1Oc2ccc(O)cc2/C1=C\c1ccc(O)c(O)c1 28523234 BOWHITWXJNIGIM-VZUCSPMQSA-N 270.240 2.263 10 1 CECF CC1=C[C@H]2C(=O)c3cccc(O)c3C(=O)[C@H]2C(O)=C1 5791666 RJOOIZGQOJJWMS-NOZJJQNGSA-N 256.257 2.405 10 1 CECF Oc1ccc([C@H]2O[C@@H]2Cc2cc(O)cc(O)c2O)cc1 13373175 COCCKTWJRWUYOQ-UKRRQHHQSA-N 274.272 2.192 10 1 CECF Oc1cc2c3c(c1O)Cc1ccccc1[C@@H]3CNCC2 12355989 CDWCQDUQCKMBNF-AWEZNQCLSA-N 267.328 2.280 10 1 CECF O=c1cc[c-](C/N=N/c2nccs2)cc1[N+](=O)[O-] 169687582 NIWOHHJRJOXCET-OUKQBFOZSA-N 263.258 2.414 10 1 CECF Oc1cc(O)c2c(c1)OC1=Cc3cc(O)c(O)cc3O[C]12 2356812474 LCPQQTXLFQJDAN-UHFFFAOYSA-N 285.231 2.215 10 1 CECF Oc1ccc([C@@H]2c3ccccc3[C@@H](O)C[C@H]2O)cc1O 2356396832 XLRAUHHMIBQRCR-NUEKZKHPSA-N 272.300 2.028 10 1 CECF CCOC(=O)c1c(O)c(O)cc(Br)c1OC 40916765 RBPFPIQYTCTEBN-UHFFFAOYSA-N 291.097 2.046 10 1 CECF N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1O 40422969 HJQGJCPFDSTGMV-ZDUSSCGKSA-N 274.276 2.249 10 1 CECF Oc1ccc([C@@H]2CC(c3ccc(O)cc3O)=NN2)cc1 95589706 PMVTZXKZZOVTPW-ZDUSSCGKSA-N 270.288 2.242 10 1 CECF COc1oc2c(c1OC)C(=O)C(=O)c1cccc(O)c1-2 13410072 HORBXLYCYBKIBU-UHFFFAOYSA-N 274.228 2.048 10 1 CECF biogenic,in-vitro CCCn1c2c([n+](CC)c1C)C(=O)c1ccccc1C2=O 1857543496 BBZBMCYJSSSISD-UHFFFAOYSA-N 283.351 2.289 10 1 CECF C[C@]1(CO)Cc2cc(O)c(O)cc2-c2ccc(O)cc2O1 238786103 PBBREEKBUFTFFZ-MRXNPFEDSA-N 288.299 2.156 10 1 CECF NCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S 473179419 LTNMFFICGCDWIR-JHLWKMQHSA-N 290.413 2.403 10 1 CECF O=C1c2ccccc2C(=O)[C@@]2(c3cccc([N+](=O)[O-])c3)O[C@H]12 169327661 ZVSPEFWXKKGGJD-HZPDHXFCSA-N 295.250 2.268 10 1 CECF COc1cc(O)c2c(=O)c3c(C)cc(O)c(O)c3oc2c1 1857752313 LBVKVXNKKCTFAJ-UHFFFAOYSA-N 288.255 2.380 10 1 CECF C[C@@H](c1ccc(N2CCOCC2)cc1)n1ccnc1 29131229 ZZNAEMYDUOVJRE-ZDUSSCGKSA-N 257.337 2.329 10 1 CECF Oc1cc(O)c2c(c1)OC1=Cc3cc(O)c(O)cc3O[C@H]12 2356866941 VPMCGUYKLKNPQF-OAHLLOKOSA-N 286.239 2.376 10 1 CECF O=C1NC(=S)/C(=C/c2ccc(O)cc2O)S1 95552627 NKGRNXHBKJUSBO-BAQGIRSFSA-N 253.304 2.223 10 1 CECF Cc1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1 169325781 FVSXAAIFPCFSGC-CCEZHUSRSA-N 275.337 2.300 10 1 CECF [N-]=[N+]=NC[C@H](Cc1ccccc1)N1CC[C@@H](O)CCC1=O 15935344 TWFTVMREYXBVPX-KBPBESRZSA-N 288.351 2.281 10 3 CECF Cc1cc(C)c(C2C(=O)N3CC(C)(C)CN3C2=O)c(C)c1 103274704 STTPRUGJJVKRFN-UHFFFAOYSA-N 286.375 2.321 10 1 CECF O=C1c2ccsc2C(=O)c2sc(CO)cc21 23825 TWAZIKADPMNERA-UHFFFAOYSA-N 250.300 2.077 10 1 CECF Oc1ccc(Br)cc1[C@H]1NCCc2nc[nH]c21 1857561360 MSKJLTSZLHEHAR-LLVKDONJSA-N 294.152 2.113 10 1 CECF COc1c(O)c(O)cc2c1-c1cc(O)c(O)cc1CC2 14650740 MEBHAUZZIKALTB-UHFFFAOYSA-N 274.272 2.283 10 1 CECF biogenic,in-vitro O=P(O)(O)[C@H](Nc1ccc(O)cc1)c1ccccc1O 82151973 BMAOKLRHVXDYHM-ZDUSSCGKSA-N 295.231 2.386 10 1 CECF COc1ccc([C@H]2NCCc3c(C)ccnc32)c(O)c1 963072598 TYDHGXIHPWMTIM-MRXNPFEDSA-N 270.332 2.339 10 1 CECF Cc1cc(O)cc2c1C[C@H](O)[C@H](c1ccc(O)c(O)c1)O2 2356391222 LPTRNLNOHUVQMS-HOCLYGCPSA-N 288.299 2.149 10 1 CECF Cc1ccc2c(c1)C(=O)c1c(ccc(O)c1O)C2=O 13334367 PQYKQGSNNBDJIX-UHFFFAOYSA-N 254.241 2.182 10 1 CECF O=C1c2ccccc2C(=O)[C@]2(c3cccc([N+](=O)[O-])c3)O[C@@H]12 169327659 ZVSPEFWXKKGGJD-HOTGVXAUSA-N 295.250 2.268 10 1 CECF O=C1c2ncccc2C(=O)c2sc(-c3ccncc3)nc21 1857649089 ZDZBQEIAPXBEAH-UHFFFAOYSA-N 293.307 2.376 10 1 CECF