smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)C(=O)c1cc2c(s1)C(=O)c1c(O)cccc1C2=O 299831353 BMWVFBHJMUQNBM-UHFFFAOYSA-N 300.335 3.068 10 1 DGCF CCc1ccc(/C=C2\SC(=S)N(CCC(C)=O)C2=O)cc1 1772630313 PSWHNTDJIRHQIB-UVTDQMKNSA-N 319.451 3.429 10 1 DGCF CCOC(=O)[C@@H](C)[C-](C)/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 169693880 YFYIFSINIUTWOI-WWHLIQMBSA-N 323.285 3.338 10 1 DGCF CN(C)CCCNc1cccc2c1C(=O)c1ccccc1CC2 28712380 KKMNNQFWYPCDFW-UHFFFAOYSA-N 308.425 3.380 10 1 DGCF Oc1cc2c(cc1O)-c1c(cc(Br)c(O)c1O)CC2 29042335 UODFQZPQJAMFEV-UHFFFAOYSA-N 323.142 3.037 10 1 DGCF biogenic O=c1ccc([C@@H]2Nc3ccccc3N[C@@H]2c2ccccc2)n[nH]1 103295623 DTUNVWDNQHDVNR-MSOLQXFVSA-N 304.353 3.090 10 1 DGCF CC=C1CN2[C@H]3C[C@H]1[C@H](CO)[C@H]2Cc1c3n(C)c2ccccc12 2356682797 UVWQYWHKTZABSO-HYEGPXJVSA-N 308.425 3.034 10 1 DGCF COC(=O)c1cnc(NCc2ccccc2O)c2ccccc12 621430494 WNGNMNLUWIJVKV-UHFFFAOYSA-N 308.337 3.339 10 1 DGCF CC=CC=C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O 2356284387 YWKOYYNJFQYCBG-UHFFFAOYSA-N 304.349 3.484 10 1 DGCF CCOC(=O)Cc1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587777587 RURFGWMYXUPXJF-UHFFFAOYSA-N 311.341 3.043 10 1 DGCF Nc1ccc(Nc2ncc(F)c(Nc3ccc(N)cc3)n2)cc1 114326638 PEXOXERLNZXDCP-UHFFFAOYSA-N 310.336 3.267 10 1 DGCF Oc1ccc(CNC(=S)Nc2ccc3[nH]ccc3c2)cc1O 1857763505 AWQPCPLQZJYSFM-UHFFFAOYSA-N 313.382 3.066 10 1 DGCF CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]21 95552327 LYMALHYQZYSYMU-GOSISDBHSA-N 321.355 3.454 10 1 DGCF Cc1cc(C)cc(NC(=O)NC2=NN(c3ccccc3)C(=O)C2)c1 63539415 KHLFMQGTPNVRPN-UHFFFAOYSA-N 322.368 3.175 10 1 DGCF COc1ccc(N2CCN(C)CC2)cc1NCc1ccccc1 53014333 XMRHNDHBZFNIMG-UHFFFAOYSA-N 311.429 3.059 10 1 DGCF COc1cc(/C=C\c2nc3ccc(Cl)nc3[nH]2)cc(O)c1O 587785486 MTHCURAQXTXLRV-DJWKRKHSSA-N 317.732 3.202 10 1 DGCF COc1cccc(-c2ccc3c(N)c(C(=O)O)sc3n2)c1 95602615 CKGLVQOZBZOLNC-UHFFFAOYSA-N 300.339 3.252 10 1 DGCF O=C1c2c(ccc(O)c2O)CN1Cc1ccc(Cl)c(F)c1 42966806 GZIAPJGVWLAODM-UHFFFAOYSA-N 307.708 3.046 10 1 DGCF CN(C)c1ccc([C@H]2CC(=O)c3cc4c(cc3N2)OCO4)cc1 957718941 ATYXECQXBZUDDM-CQSZACIVSA-N 310.353 3.221 10 1 DGCF O=C(CCCc1ccccc1)c1cc(O)c(O)c([N+](=O)[O-])c1 27751564 REPSXRLQYFDFRU-UHFFFAOYSA-N 301.298 3.212 10 1 DGCF O=C(CCN1CCCCC1)/N=N\c1c(O)[nH]c2ccccc12 102769036 XIKNWFBGGMUHCM-HNENSFHCSA-N 300.362 3.360 10 1 DGCF Oc1cc(CCCc2ccccc2)ccc1CN1CCOCC1 473110380 VTHAWKRQMRMRNS-UHFFFAOYSA-N 311.425 3.400 10 1 DGCF Nc1c(C(=O)O)sc2nc(C3CC3)cc(C(F)(F)F)c12 205402 NWAZUPKXUABACV-UHFFFAOYSA-N 302.277 3.473 10 1 DGCF CCCNCc1c(O)ccc2c(CNCCC)c(O)ccc12 45168177 LZRZJEWALSVBIB-UHFFFAOYSA-N 302.418 3.250 10 1 DGCF COc1cccc(C2=C[C@@H](c3ccccc3O)NC(C)(C)N2)c1 103117796 WPXQXVUPZQQWGS-KRWDZBQOSA-N 310.397 3.412 10 1 DGCF CC=C1C[N@@+]2([O-])[C@H]3C[C@H]1[C@H](CO)[C@H]2Cc1c3n(C)c2ccccc12 2356733873 CQMOEYFWKJCJNR-DAIWTFCYSA-N 324.424 3.047 10 1 DGCF O=c1c2cc(Br)ccc2oc2c(O)c(O)ccc12 1772647180 ODMIRLNRMJQZFJ-UHFFFAOYSA-N 307.099 3.120 10 1 DGCF CN(C)c1ccc(Cn2cnc3c(-c4ccco4)ncnc32)cc1 28475730 XFJPBABGYLXHCM-UHFFFAOYSA-N 319.368 3.201 10 1 DGCF COc1c(O)cccc1C=CCc1ccc(O)c(O)c1OC 2356472026 IRNONXCWJSLSGV-UHFFFAOYSA-N 302.326 3.077 10 1 DGCF CC1=NC(=O)[C@H](/N=N\c2cccc(C(=O)O)c2)N1c1ccccc1 102746759 QRAKVWRIBCUSQM-MVZUJROASA-N 322.324 3.260 10 1 DGCF O=C(c1ccccc1)c1cc2c(o1)C(=O)c1ccccc1C2=O 95552725 RPYJCCQYRXZSAT-UHFFFAOYSA-N 302.285 3.286 10 1 DGCF COc1cc2c(c(Cl)c1Cl)N1CCCNC[C@H]1CC2 1772610108 JXZIRKVMBRRCCK-SNVBAGLBSA-N 301.217 3.117 10 1 DGCF NCCCCCCNc1cccc2c1C(=O)c1ccccc1C2=O 27422205 NIVJPFDJZYTZMA-UHFFFAOYSA-N 322.408 3.393 10 1 DGCF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C(=O)C(=O)CC[C@]34C)[C@@H]1CCC(=O)O2 169719037 OQHKRXIIDQKKDS-MQJZHBLNSA-N 318.413 3.073 10 1 DGCF COc1ccc(C2=C/C(=C/c3cccnc3)C(=O)O2)cc1OC 5335509 AVJRIQKEHHLDBR-ZSOIEALJSA-N 309.321 3.080 10 3 DGCF O=C(c1ccc(O)c(O)c1)n1nc2cc1Oc1ccc(F)cc1-2 587873036 BDIHDNIWOSXTIH-UHFFFAOYSA-N 312.256 2.895 10 1 DGCF Oc1ccccc1CN1CCC[C@H](N2CCc3ccccc3C2)C1 22926117 FNHBKSGFXNXDLJ-FQEVSTJZSA-N 322.452 3.415 10 3 DGCF O=C1c2ccncc2C(=O)c2c1[nH]c1ccc(C(F)(F)F)cc21 1857747993 RNPFSXJLGROZOV-UHFFFAOYSA-N 316.238 3.357 10 1 DGCF COc1cc(/C=C\c2nc3cncc(Cl)c3[nH]2)cc(O)c1O 587785267 JWBQIZQJBLBLSK-IHWYPQMZSA-N 317.732 3.202 10 1 DGCF O=C1SC(=Cc2ccc(O)c(O)c2)C(=O)N1c1ccccc1 1857621153 XHXNAYCSDZSDIZ-UHFFFAOYSA-N 313.334 3.339 10 1 DGCF Cc1cc2c(c3oc([C@@H](C)O)cc13)C(=O)c1c(O)cccc1C2=O 473085549 XTNILTRDGUWRQA-SECBINFHSA-N 322.316 3.276 10 1 DGCF CC(C)(C)c1cnc2c(c1)C(=O)c1sc([N+](=O)[O-])cc1C2=O 1857747917 VLAFLDLHESAORS-UHFFFAOYSA-N 316.338 3.124 10 1 DGCF CC(=O)N1N=C(c2ccc(O)cc2O)C[C@@H]1c1ccccc1C 13819932 SXSUDGOMXIPDMU-QGZVFWFLSA-N 310.353 3.104 10 1 DGCF O=c1[nH]c2ccc(Cl)cc2n1Cc1cc(Cl)ccc1O 29396145 MRBTWPCDOVRRJO-UHFFFAOYSA-N 309.152 3.390 10 1 DGCF CN(CCc1ccc(N)cc1)[C@H]1CCCC[C@H]1N1CCCC1 33917377 VOPJYLQCYIPUCM-RBUKOAKNSA-N 301.478 3.150 10 1 DGCF Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1[N+](=O)[O-] 261132657 LLVFONBLAPHSSW-UHFFFAOYSA-N 324.300 3.071 10 1 DGCF O=S(=O)(/C=C/c1ccc(O)c(O)c1)CCCC1CCCC1 1857544533 DLAINWVSJINEEU-PKNBQFBNSA-N 310.415 3.454 10 1 DGCF [N-]=[N+]=N[C@H]1C[C@@H](N=[N+]=[N-])c2ccc(C(=O)CC(=O)C(=O)O)cc21 13488687 ZLYMOWNEEIAEFE-ZJUUUORDSA-N 314.261 3.020 10 1 DGCF O=C(c1ccccc1NCc1cn[nH]c1)c1n[nH]c2ccccc12 40877122 QAXJYGDTHTZIQS-UHFFFAOYSA-N 317.352 3.129 10 1 DGCF Oc1ccc(-c2nnc(SCc3ccccc3)o2)cc1O 1857630768 QPNYHHMLKZIHMH-UHFFFAOYSA-N 300.339 3.440 10 1 DGCF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C(=O)C(=O)CC[C@]34C)[C@@H]1CCC2=O 118916822 ZMEULISFKSVRLQ-LZBOESDWSA-N 302.414 3.346 10 1 DGCF N=c1cc[nH]cc1-c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587248733 CQORXORMCQHZTR-UHFFFAOYSA-N 317.352 3.412 10 1 DGCF CC[C@@]1(c2cc(F)ccc2O)NCCc2c1c(C(C)C)nn2C 962915126 FVPFTDBRZMVQSH-SFHVURJKSA-N 317.408 3.188 10 1 DGCF OB1Oc2ccc3ccccc3c2C=C1c1ccc(O)c(O)c1 1857587450 RFQVGAZBZAZFKR-UHFFFAOYSA-N 304.110 3.204 10 1 DGCF O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc2ccccc2c1 45302664 XMGIXIFACCSGJV-UHFFFAOYSA-N 319.316 3.047 10 1 DGCF O=C(O)/C=C/c1ccc(O)c2c1C=Cc1cc(O)c(O)cc1O2 14768684 QOUSSKPKMYDXFC-ZZXKWVIFSA-N 312.277 3.177 10 1 DGCF O=C1c2ccsc2C(=O)c2c1ccc(Cc1ccco1)c2O 299833174 KHCDWPJJOPZVIG-UHFFFAOYSA-N 310.330 3.413 10 1 DGCF COc1cc(/C=C/c2nc3ccnc(Cl)c3[nH]2)cc(O)c1O 587786704 VPFHPICOTGNGEP-NSCUHMNNSA-N 317.732 3.202 10 1 DGCF CC(C)(O)/C=C/c1c(O)cc(CCc2ccccc2)c(O)c1O 14649939 VDFLDHHNEJWHCI-ZHACJKMWSA-N 314.381 3.373 10 1 DGCF biogenic,in-vitro COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)c(O)cc3C=C[C@@H]12 27524478 UHTHLCZBLUPXHV-NXHRZFHOSA-N 302.370 3.362 10 1 DGCF Nc1ccc(N2Cc3cc(OCCCF)ccc3C2=O)cc1 40414351 IWIYAKDBAYMGNA-UHFFFAOYSA-N 300.333 3.168 10 1 DGCF C[C@@H]1CCCCN1Cc1cc([N+](=O)[O-])c2cccnc2c1O 95596707 QASUKLRJZCARJC-LLVKDONJSA-N 301.346 3.223 10 1 DGCF Cc1c(O)cc(C(=O)CCCCCCCCC(=O)O)c(O)c1O 238784889 WLTDPCGEOCQKDD-UHFFFAOYSA-N 324.373 3.500 10 1 DGCF O=C(Cc1ccc(C(F)(F)F)cc1)c1ccc(O)c(O)c1O 1857771279 YDNPFBJUYMGXMT-UHFFFAOYSA-N 312.243 3.248 10 1 DGCF Cc1cc(C)n2nc(N)c(/N=N\c3ccc4c(c3)OCO4)c2n1 95545640 IQBWWAVTIRXBLZ-HNENSFHCSA-N 310.317 3.072 10 1 DGCF C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4C(=O)C(=O)CC[C@@]43C)[C@H]1CCC2=O 888075850 ZMEULISFKSVRLQ-LLHKDMLHSA-N 302.414 3.346 10 1 DGCF CC(=O)N1N=C(c2ccc(O)cc2O)C[C@H]1c1cccc(C)c1 13819938 SHKXZHVNPHEEQH-KRWDZBQOSA-N 310.353 3.104 10 1 DGCF CCCCc1cnc2c(c1)C(=O)c1sc([N+](=O)[O-])cc1C2=O 1857746184 KQLLPALBYBSMJS-UHFFFAOYSA-N 316.338 3.169 10 1 DGCF Cc1nc2c(c3c1C(=O)c1ccccc1C3=O)C(=O)CC(C)(C)C2 40847024 SRRQFNADNKJKSB-UHFFFAOYSA-N 319.360 3.321 10 1 DGCF O=C(O)c1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1 27305376 XYVVYBGVGXNXRP-UHFFFAOYSA-N 302.289 3.053 10 1 DGCF C[C@H]1CC(=O)[C@H]2[C@@H](CC[C@H]3C(=O)c4c(O)cccc4C(=O)[C@@H]23)C1 238760509 VMKGYUNTZYCYDK-PQRHUAHCSA-N 312.365 3.029 10 1 DGCF CCC[C@@H]1C(=O)N(CC(C)C)c2sc3ccccc3[n+]2C1=O 100981498 YXCWGLBJEUUMIR-GFCCVEGCSA-N 317.434 3.248 10 1 DGCF CCCN1CCc2cc(N)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 26849692 GBWRVNBURCRHGS-OAHLLOKOSA-N 310.397 3.212 10 1 DGCF Nc1ccc(CCNC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1 84672378 FWWKVNVJDHDHCS-UHFFFAOYSA-N 313.788 3.376 10 1 DGCF CCCN1CCc2cc(O)cc3c2[C@@H]1Cc1ccc(O)c(O)c1-3 3874841 HLRBSTGXOFUEHW-HNNXBMFYSA-N 311.381 3.336 10 1 DGCF biogenic Oc1ccc(/C=C/c2cn(/C=C/c3ccccc3)nn2)cc1O 653787244 BJRDEMSOXJMVAB-UMYLGFLZSA-N 305.337 3.488 10 1 DGCF CCCN1Cc2ccccc2[C@@H]2c3cc(O)c(O)cc3OC[C@H]21 58503289 ZFTCHNBVJNLSJT-DNVCBOLYSA-N 311.381 3.216 10 1 DGCF COc1ccccc1-c1noc2c1C(=O)c1sccc1C2=O 1857563862 LOXURHCSZFTGQR-UHFFFAOYSA-N 311.318 3.187 10 1 DGCF CN(C)c1ccc(CN2Sc3ccccc3[S@@]2=O)cc1 5849233 WTCZLZPKZMIPMC-HXUWFJFHSA-N 304.440 3.298 10 1 DGCF CC[C@]1(c2cc(N)ccc2O)NCCc2cc(C)c(F)cc21 962300846 QRTXZWCQDLJYPT-SFHVURJKSA-N 300.377 3.221 10 1 DGCF COc1ccc2c(c1)C[C@H]1c3c(ccc(OC)c3O)C[C@H]2N1C 102987001 BKPCUFNSQZEAFZ-CVEARBPZSA-N 311.381 3.236 10 1 DGCF CCC(=O)c1cc2c(s1)C(=O)c1c(OC)cccc1C2=O 299834711 SLTRZHQMZYTQHJ-UHFFFAOYSA-N 300.335 3.125 10 1 DGCF Oc1ccccc1CN1CCC[C@@H](N2CCc3ccccc3C2)C1 22926112 FNHBKSGFXNXDLJ-HXUWFJFHSA-N 322.452 3.415 10 3 DGCF C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C(=O)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 6067888 KAKNTKKZIIXYAX-YGPDFSSWSA-N 304.430 3.138 10 1 DGCF Cc1cc(C)nc(Nc2nc(-c3ccc(O)c(O)c3)cs2)n1 20070471 WWONHXSTUSPHDN-UHFFFAOYSA-N 314.370 3.372 10 1 DGCF CC[C@@]1(c2cc(N)ccc2O)NCCc2cc(C)c(F)cc21 962300845 QRTXZWCQDLJYPT-GOSISDBHSA-N 300.377 3.221 10 1 DGCF COc1cc(/C=C/Cc2ccc(OC)c(O)c2O)ccc1O 28712304 DHSABOGZMYGCFB-ONEGZZNKSA-N 302.326 3.077 10 1 DGCF O=C(O)c1ccc2ccc(/C=C/c3cccc(O)c3O)nc2c1O 49783815 XIJMJBPVMCQSIA-VMPITWQZSA-N 323.304 3.220 10 1 DGCF O=C(Nc1nc2ccc(F)cc2s1)c1cccc(O)c1O 40567305 ORXCLOOWFFZJEV-UHFFFAOYSA-N 304.302 3.099 10 1 DGCF CCCOc1cccc2c1C(=O)c1c(C(C)=O)cccc1C2=O 103243262 SOGVDZHWQAYDAV-UHFFFAOYSA-N 308.333 3.453 10 1 DGCF C[C@]12CC[C@H]3[C@H](CC[C@H]4C(=O)C(=O)CC[C@]34C)[C@@H]1CCC(=O)O2 169719039 OQHKRXIIDQKKDS-LZBOESDWSA-N 318.413 3.073 10 1 DGCF CCN1C(=O)O/C(=C2/C(=O)N(c3ccccc3)N=C2C)C=C1C 29061100 IQIMFDXVKSWVBO-CCEZHUSRSA-N 311.341 3.039 10 1 DGCF Nc1ccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)cc1 28639803 XTIIQDNRAJENNK-GOSISDBHSA-N 321.428 3.222 10 1 DGCF C[C@H](Nc1ccc(Cl)cc1C(=O)c1ccccc1)C(=O)O 28759992 YRSMZWUVBYKNMV-JTQLQIEISA-N 303.745 3.456 10 1 DGCF CCOC(=O)/N=N\c1c2nc3nonc3[nH]c-2c2ccccc12 102595178 JNLRENDMTQKEQK-ZCXUNETKSA-N 310.273 3.444 10 1 DGCF COc1cc(O)c2c(c1C)C(=O)N1c3c(C)cccc3CO[C@H]21 28951045 LMCRHWLSWGMXES-GOSISDBHSA-N 311.337 3.207 10 1 DGCF COc1cc(O)c2c(c1C)C(=O)N1c3c(C)cccc3CO[C@@H]21 28951042 LMCRHWLSWGMXES-SFHVURJKSA-N 311.337 3.207 10 1 DGCF CC1(C)C=Cc2c(c(O)c(O)c3c(=O)c4ccccc4[nH]c23)O1 238732119 ZCDADHSGVUIMFD-UHFFFAOYSA-N 309.321 3.277 10 1 DGCF CC(=O)c1cc2c(C)cc3c(c2o1)C(=O)c1c(O)cccc1C3=O 473084559 ROOQODISOXBQQY-UHFFFAOYSA-N 320.300 3.425 10 1 DGCF COc1cc2ncnc(Sc3nccs3)c2cc1OC 84668381 YAIMQTFKEXIARK-UHFFFAOYSA-N 305.384 3.255 10 1 DGCF COc1cc(/C=C/c2nc3c(C)nc(C)cc3[nH]2)cc(O)c1O 587785546 NLWGKTSSOMGISB-SNAWJCMRSA-N 311.341 3.165 10 1 DGCF CCCOc1cccc2c1C(=O)c1cccc(C(C)=O)c1C2=O 103243259 PURLTUKIQKMSET-UHFFFAOYSA-N 308.333 3.453 10 1 DGCF O=C1C(=O)c2c(nc3ccc(C(F)(F)F)cn23)-c2ccccc21 653813177 NMHQRFSBLFQRMV-UHFFFAOYSA-N 316.238 3.399 10 1 DGCF c1c2c(cc3c1[C@H]1CCN4CCC[C@@]56CCN3[C@@]1(CC5)[C@@H]46)OCO2 4716568 FPOYZIKPNXUUMK-QRKUABHPSA-N 324.424 3.110 10 1 DGCF O=C(O)Cc1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1 299841500 FNRNBCNUWGWVFO-UHFFFAOYSA-N 300.270 3.133 10 1 DGCF investigational CN(CCO)c1ccc(-c2nc3c(Cl)cccc3[nH]2)cc1 587192979 NOYKOVTXAZPDNX-UHFFFAOYSA-N 301.777 3.312 10 1 DGCF O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(O)c(O)cc1Cl 27985609 XMKRFHKZKCPMEJ-UHFFFAOYSA-N 321.804 3.450 10 1 DGCF COc1cc2cc(-c3ccc(O)c(O)c3OC)oc2cc1O 140031435 UYJTVWBPWZEIMQ-UHFFFAOYSA-N 302.282 3.234 10 1 DGCF CC(=O)O[C@H](C)c1cc2c(s1)C(=O)c1ccsc1C2=O 6443270 NGBBUFDTQZQCTF-ZCFIWIBFSA-N 306.364 3.209 10 1 DGCF CC(=O)N1N=C(c2ccc(O)cc2O)C[C@@H]1c1cccc(C)c1 13819936 SHKXZHVNPHEEQH-QGZVFWFLSA-N 310.353 3.104 10 1 DGCF CCCC[n+]1c2c(n(C(C)C)c1C)C(=O)c1ccccc1C2=O 1857566520 GWYVMEBSEUYZDX-UHFFFAOYSA-N 311.405 3.240 10 1 DGCF CC(=O)N1N=C(c2ccc(C)cc2)O[C@@H]1c1ccc(N(C)C)cc1 72178579 HKJNQGJKJPVYTI-LJQANCHMSA-N 323.396 3.300 10 1 DGCF CCn1c(O)c(/N=N\C2=NC(=O)CS2)c2cc(C)ccc21 102795668 WKUSKMFVHNZINY-MSUUIHNZSA-N 302.359 3.388 10 1 DGCF Cc1nc2cc(-c3cc(=O)c4ccc(O)c(O)c4o3)ccc2[nH]1 13586397 CMYUQSNKTKGJBT-UHFFFAOYSA-N 308.293 3.056 10 1 DGCF COc1ccc(/C=C2\SC(c3ccc(N)cc3)=NC2=O)cc1 71330277 SMKUWLPJDRLBCV-GDNBJRDFSA-N 310.378 3.339 10 1 DGCF CCOC(=O)N=Nc1c2nc3nonc3[nH]c-2c2ccccc12 253979242 JNLRENDMTQKEQK-UHFFFAOYSA-N 310.273 3.444 10 1 DGCF COc1ccc(C[C@@H]2c3c(ccc(OC)c3O)CCN2C)cc1 15262995 HKXUDPBGEOFXSH-MRXNPFEDSA-N 313.397 3.181 10 1 DGCF biogenic Oc1ccc(/C=C/c2c(O)c(O)c3c(c2O)CCCC3)cc1O 238740125 IIXHQGSINFQLRR-FNORWQNLSA-N 314.337 3.264 10 1 DGCF COC(=O)c1ccnc2[nH]c(CCCCCCN=[N+]=[N-])nc12 587260541 SWVUVZADTZWRDH-UHFFFAOYSA-N 302.338 3.158 10 1 DGCF CC(C)c1ccc(-n2nnc3c2C(=O)c2ccccc2C3=O)cc1 1911575238 MCHRKVXBQZCNCL-UHFFFAOYSA-N 317.348 3.166 10 1 DGCF CCOC(=O)c1cc(C)n(-c2ccc(OC)c(OC)c2)c1C 499983 YPKPXGWMVDNKMQ-UHFFFAOYSA-N 303.358 3.288 10 3 DGCF Cc1ccc(CCCNC(=O)Cc2ccc(O)c(O)c2)cc1C 13648935 HAYNNBVALISBIE-UHFFFAOYSA-N 313.397 3.006 10 1 DGCF O=C1c2ccccc2-c2nnc(-c3ccc([N+](=O)[O-])cc3)cc21 1638974 GCMBFNZCNIURJG-UHFFFAOYSA-N 303.277 3.263 10 1 DGCF CC(C)(C)C(=O)Nc1cccc(C(=O)C(=O)c2ccccn2)c1 66252822 AYZQEDGGNFHBGW-UHFFFAOYSA-N 310.353 3.132 10 1 DGCF CC(=O)N1N=C(c2ccc(O)cc2O)C[C@H]1c1ccc(C)cc1 13560434 AFNVDBXJVZCFLO-KRWDZBQOSA-N 310.353 3.104 10 1 DGCF CN1CCN(Cc2ccc(CCCc3ccccc3)cc2O)CC1 473111503 ZYTLGCHAKDGRSJ-UHFFFAOYSA-N 324.468 3.315 10 1 DGCF COc1cccc(-c2noc3c2C(=O)c2sccc2C3=O)c1 1857545598 JPQZZAURKQNRHJ-UHFFFAOYSA-N 311.318 3.187 10 1 DGCF COc1cc(/C=C/c2nc3cc(F)c(F)cc3[nH]2)cc(O)c1O 587785464 MDZUELALJDSZKD-NSCUHMNNSA-N 318.279 3.431 10 1 DGCF O=C1O[C@H](O)c2cc(O)c(O)c3c(-c4ccccc4)ccc1c23 13341379 XVQFQCUBHASROK-SFHVURJKSA-N 308.289 3.079 10 1 DGCF biogenic Cc1onc(C(=O)O)c1[C@@H](C)/N=N\c1ccc([N+](=O)[O-])cc1 169727562 CTRBHHSSBVLFGB-DZARACRASA-N 304.262 3.434 10 1 DGCF COc1cc(/C=C\c2nc3cc(F)cc(F)c3[nH]2)cc(O)c1O 587787088 ZIGFQGGLXBHGCL-IHWYPQMZSA-N 318.279 3.431 10 1 DGCF COc1cc(-c2cc3c(nn2)-c2ccccc2C3=O)ccc1O 27300758 HGBXMJJMINWUNO-UHFFFAOYSA-N 304.305 3.069 10 1 DGCF CCCCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)O)N2 4124114 VDXRBMQGNOBXBK-HEHGZKQESA-N 315.369 3.182 10 1 DGCF CCn1c(=O)c2cn[nH]c2c2ccc(-c3cccnc3F)cc21 205100957 AGNJMJUJLKDVET-UHFFFAOYSA-N 308.316 3.099 10 1 DGCF COc1cccc(/C=C2/C=C([C@H]3CCCS3)OC2=O)c1OC 653684767 NGSYEVOYCDDFOL-HMVFGEFZSA-N 318.394 3.424 10 1 DGCF [N-]=[N+]=NCCCCCCc1nc2ccc(S(=O)(=O)O)cc2[nH]1 587259963 KPTZUMULMHJZRW-UHFFFAOYSA-N 323.378 3.223 10 1 DGCF O=C(/N=N/c1c(O)[nH]c2ccccc12)c1[nH]nc2c1CCCC2 103961968 NIYOUMBJZHBWQQ-QZQOTICOSA-N 309.329 3.400 10 1 DGCF C[C@@H](N/N=N/c1ccc(-c2nc3ccccc3[nH]2)cc1)C(=O)O 50647908 VWEBBEXXPSZZBN-SNVBAGLBSA-N 309.329 3.291 10 1 DGCF O=C(c1cc(O)c(O)c(O)c1)c1csc(-c2ccccc2)n1 40892361 BDRRKZGOTAURLX-UHFFFAOYSA-N 313.334 3.158 10 1 DGCF CN(C)c1ccc(CNCc2ccc3ccc(N)nc3c2)cc1 1772655149 JEOSSXMVBYPUED-UHFFFAOYSA-N 306.413 3.173 10 1 DGCF O=C1CCc2cc(O)c(O)c(c2)Oc2ccc(cc2)CCCO1 1857577681 WCLKJPWTZATXLG-UHFFFAOYSA-N 314.337 3.312 10 1 DGCF COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)c(O)cc3CC[C@H]12 27525535 MNNRMCZIGHPMMK-JQHSSLGASA-N 304.386 3.281 10 1 DGCF c1cc(N2CCC(N3CCCC3)CC2)ccc1CN1CCCC1 103298419 MRGOJZLGSVQQIT-UHFFFAOYSA-N 313.489 3.347 10 1 DGCF O=c1oc2cc3cc(O)c(O)cc3oc-2c1-c1ccc(O)cc1 13374338 QIZCPKIKTOBRLA-UHFFFAOYSA-N 310.261 3.275 10 1 DGCF endogenous,in-man Cc1cccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)c1 27187239 QCRYFTXYPJTHHB-AWEZNQCLSA-N 303.789 3.337 10 1 DGCF CCn1c(O)c(/N=N/C2=NC(=O)CS2)c2cc(C)ccc21 18204197 WKUSKMFVHNZINY-WUKNDPDISA-N 302.359 3.388 10 1 DGCF CN(C)c1ccc(-c2nc3cc(N4CCOCC4)ccc3[nH]2)cc1 1250468527 AZYCEJOZNUSGCH-UHFFFAOYSA-N 322.412 3.133 10 1 DGCF CC(=O)N1N=C(c2ccc(C)cc2)O[C@H]1c1ccc(N(C)C)cc1 72178578 HKJNQGJKJPVYTI-IBGZPJMESA-N 323.396 3.300 10 1 DGCF COc1cc(/C=C\c2nc3cc4cn[nH]c4cc3[nH]2)cc(O)c1O 587786964 YZYWUPLRFXVCLN-IHWYPQMZSA-N 322.324 3.029 10 1 DGCF C[C@H](N/N=N/c1ccc(-c2nc3ccccc3[nH]2)cc1)C(=O)O 1660385 VWEBBEXXPSZZBN-JTQLQIEISA-N 309.329 3.291 10 1 DGCF CCO[C@@H](Cc1ccc(O)cc1)c1cc(O)c(O)c(OC)c1 59085794 HVAKNTVYDOBJET-HNNXBMFYSA-N 304.342 3.132 10 1 DGCF in-vitro CC(=C(c1ccccc1)c1ccccc1)N1C(=O)CC(=O)N1C 102946964 YKCOENYICWBBCF-UHFFFAOYSA-N 306.365 3.072 10 1 DGCF COc1cc2c(cc1OC)[C@@H]1Cc3cccc(O)c3CN1CC2 14586288 XKNMIHNJUPYBAQ-INIZCTEOSA-N 311.381 3.065 10 1 DGCF biogenic Oc1cc2c(cc1O)[C@H](c1ccccc1Br)NCC2 29125332 NFYSYEFZELDDHK-HNNXBMFYSA-N 320.186 3.095 10 1 DGCF O=Cc1cc(-c2ccc(O)c(O)c2)oc1-c1ccc(O)c(O)c1 13377877 WHGJTDWIWKFYPB-UHFFFAOYSA-N 312.277 3.249 10 1 DGCF biogenic O=C(O)C=Cc1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12 2356441238 KSKIGSUQYGWNAK-UHFFFAOYSA-N 312.277 3.314 10 1 DGCF CN(C(=O)C1=C(O)CCn2c1nc1ccccc12)c1ccccc1 13740044 GMNYRJLVSPAHLT-UHFFFAOYSA-N 319.364 3.372 10 1 DGCF CSc1ccc2[nH]c(-c3ccc(N(C)CCO)cc3)nc2c1 587192807 DQLWMDOXVNAYCS-UHFFFAOYSA-N 313.426 3.380 10 1 DGCF COc1ccc2c(c1)C=C1C(=O)N(c3ccc(C)cc3)N=C1CO2 103256992 RJHHYMSKVKRCQU-UHFFFAOYSA-N 320.348 3.182 10 1 DGCF COc1ccccc1[C@@H](NC(C)=O)c1ccc2cccnc2c1O 102596 OUDPFEBQRAEMGP-GOSISDBHSA-N 322.364 3.175 10 1 DGCF O=C1C(=O)c2nc(CNc3cccc(F)c3)oc2-c2ccccc21 653700780 IAQGSNQBTKPCQS-UHFFFAOYSA-N 322.295 3.472 10 1 DGCF O=C1c2ccccc2-c2nnc(-c3ccccc3[N+](=O)[O-])cc21 13743560 OHLLSBNOXCQCPO-UHFFFAOYSA-N 303.277 3.263 10 1 DGCF C[C@H](F)[C@@H](N)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587126085 VRKGMOPHBXZRDR-BJOHPYRUSA-N 300.337 3.295 10 1 DGCF COc1cc2c(cc1OC)O[C@H](c1ccc(O)c(O)c1)CC2 96921296 JZJXKCZMGGESMI-AWEZNQCLSA-N 302.326 3.181 10 1 DGCF CC=C1CN2[C@H]3C[C@H]1[C@@H](CO)[C@H]2Cc1c3n(C)c2ccccc12 2356682798 UVWQYWHKTZABSO-OPNNQBFTSA-N 308.425 3.034 10 1 DGCF CC(C)[C@@H](Nc1c2ccccc2[n+](C)c2ccccc12)C(=O)O 17193649 VAEBVIDMICBYEA-QGZVFWFLSA-O 309.389 3.339 10 1 DGCF COc1ccc2c(c1OC)[C@H](c1ccccc1O)N(C)[C@H](C)C2 962618079 BKAHUKHQIFEGQI-XIKOKIGWSA-N 313.397 3.375 10 1 DGCF CC(C)CN1C(=O)[C@H](C(C)C)C(=O)[n+]2c1sc1ccccc12 100972796 PBDAWHRKHPDWJG-AWEZNQCLSA-N 317.434 3.104 10 1 DGCF Cc1cc(Br)cc2c(N=NC(N)=S)c(O)[nH]c12 617960027 JYTPBAUVTOKKHL-UHFFFAOYSA-N 313.180 3.272 10 1 DGCF COc1cccc2c1-c1nc(N)c3c(OC)cccc3c1C2=O 1581608 XXKSUYCJOPFMDG-UHFFFAOYSA-N 306.321 3.046 10 1 DGCF Cc1cc(C)n(CCC(=O)/N=N/c2c(O)[nH]c3ccccc23)n1 101741032 ZZEXLYXEEOIIRN-VHEBQXMUSA-N 311.345 3.387 10 1 DGCF CC=C1C[N@+]2([O-])[C@H]3C[C@H]1[C@H](CO)[C@H]2Cc1c3n(C)c2ccccc12 2356733875 CQMOEYFWKJCJNR-POMTVIDWSA-N 324.424 3.047 10 1 DGCF COc1cc(/C=C\c2nc3ccnc(Cl)c3[nH]2)cc(O)c1O 587786703 VPFHPICOTGNGEP-IHWYPQMZSA-N 317.732 3.202 10 1 DGCF Cn1c(-c2ccccc2)cc2onc(-c3cccnc3)c2c1=O 45356141 BJYLAOMUPXSMMJ-UHFFFAOYSA-N 303.321 3.256 10 1 DGCF O=C(O)/C=C\c1ccc(O)c2c1C=Cc1cc(O)c(O)cc1O2 95919069 QOUSSKPKMYDXFC-UTCJRWHESA-N 312.277 3.177 10 1 DGCF biogenic,in-vitro C[C@@]12CC[C@@H]3[C@H](CC[C@H]4C(=O)C(=O)CC[C@@]43C)[C@H]1CCC2=O 888075767 ZMEULISFKSVRLQ-OMGPHWHRSA-N 302.414 3.346 10 1 DGCF C=C/[N+]([O-])=N/CCCCCCCCn1cc([Si](C)(C)C)nn1 1857617450 CTFFCQXCDAMLDZ-SILNSSARSA-N 323.517 3.270 10 1 DGCF Cc1nc2c(n1Cc1ccc(F)cc1)C(=O)c1ccccc1C2=O 13216723 JTHJARBCUPHUQE-UHFFFAOYSA-N 320.323 3.154 10 1 DGCF O=C(CCCc1ccccc1)c1ccc(O)c(O)c1[N+](=O)[O-] 13677662 XYLCPJQNLGIUNQ-UHFFFAOYSA-N 301.298 3.212 10 1 DGCF CCCCc1cnc2c(c1)[C@@H]1c3cc(O)c(O)cc3CC[C@H]1NC2 28765743 LEWWBJBGGUZKQX-UZLBHIALSA-N 324.424 3.385 10 1 DGCF O=c1cc(-c2ccccc2)oc2c([C@H]3CCCN3)c(O)cc(O)c12 84663386 QFAVABBJYSVONF-GFCCVEGCSA-N 323.348 3.296 10 1 DGCF CN1c2cccc(O)c2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21 95556167 BKYCMCVWWVNOOP-SFHVURJKSA-N 319.364 3.020 10 1 DGCF CC=C1C[N@+]2([O-])[C@H]3C[C@H]1[C@@H](CO)[C@H]2Cc1c3n(C)c2ccccc12 2356733872 CQMOEYFWKJCJNR-CRNBJQPBSA-N 324.424 3.047 10 1 DGCF COc1cc(/C=C\c2nc3cccc(F)c3[nH]2)cc(O)c1O 587786907 YNDKPHCFMGNAMX-WAYWQWQTSA-N 300.289 3.292 10 1 DGCF CC(=O)N1N=C(c2ccc(O)cc2O)C[C@H]1c1ccccc1C 13819934 SXSUDGOMXIPDMU-KRWDZBQOSA-N 310.353 3.104 10 1 DGCF O=C(CCN1CCCCC1)/N=N/c1c(O)[nH]c2ccccc12 8381889 XIKNWFBGGMUHCM-VHEBQXMUSA-N 300.362 3.360 10 1 DGCF O=C1c2ccccc2C(=O)c2c1oc1c2c(=O)oc2ccccc21 1857747138 ZYZHPABMAYEUBP-UHFFFAOYSA-N 316.268 3.315 10 1 DGCF CC(=O)O[C@@H](C)c1cc2c(s1)C(=O)c1ccsc1C2=O 17528 NGBBUFDTQZQCTF-LURJTMIESA-N 306.364 3.209 10 1 DGCF CC(C)(C)Cc1cc(I)c(O)c(CN)c1 29218732 LOLGENGFVTWIAT-UHFFFAOYSA-N 319.186 3.044 10 1 DGCF Cc1ccc(O)c(O)c1CC[C@H]1C(=O)CC[C@]2(C)[C@@H](O)CC[C@@H]12 263614888 XRMKFJVUFYGENU-BDFQZXNOSA-N 318.413 3.095 10 1 DGCF in-vitro COc1cc(O)c2c(c1C)C(=O)N(c1ccc3ncccc3c1)C2 28950825 CODYHMMCGKHNBX-UHFFFAOYSA-N 320.348 3.418 10 1 DGCF COc1ccc(C/N=N/c2nnc(-c3ccccc3)c(=O)[nH]2)cc1 169688194 IUHDKMLRDXXGIF-DYTRJAOYSA-N 321.340 3.124 10 1 DGCF CSc1cc(N)ccc1/N=N/c1ccc(S(N)(=O)=O)cc1 5597162 VKIQIKNZYOSHFW-WUKNDPDISA-N 322.415 3.054 10 1 DGCF CC(C)(C)n1nc2c3c(ccc2c1O)C(=O)c1ccccc1C3=O 101720256 MNVACFXHMPVDEZ-UHFFFAOYSA-N 320.348 3.272 10 1 DGCF C=CC(=C)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(C)cc1C2=O 238733731 HMYNHWYIDFTCMS-UHFFFAOYSA-N 322.316 3.086 10 1 DGCF C[C@]12CCC(=O)C(=O)[C@@H]1CC[C@H]1C2=CC[C@]2(C)C(=O)CC[C@H]12 261150039 OQXXQCDJWWLWTL-XIGDWMAMSA-N 300.398 3.266 10 1 DGCF CCOC(=O)C[C-](C)/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 169693879 USJOHDOPRKVMPZ-BUHFOSPRSA-N 309.258 3.092 10 1 DGCF COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)c(O)cc3CC[C@@H]12 27525537 MNNRMCZIGHPMMK-NXHRZFHOSA-N 304.386 3.281 10 1 DGCF CN1c2ccc(O)cc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21 95557699 HJMRPVURQRIKJZ-SFHVURJKSA-N 319.364 3.020 10 1 DGCF O=C(O[C@@H]1CC[C@H]2CCCC[C@H]2C1)c1cc(O)c(O)c(O)c1 299847796 RBMHZXMJHZIXSR-NTZNESFSSA-N 306.358 3.319 10 1 DGCF O=C(C(=O)c1ccccc1C(=O)N1CCCCC1)c1ccccc1 26189887 MMJSLCPZXWEDPP-UHFFFAOYSA-N 321.376 3.378 10 1 DGCF C[C@H](Oc1cc(-c2ccn(C)c(=O)c2)cnc1N)c1ccccc1 1857548171 BUKREJSPTHJLKI-ZDUSSCGKSA-N 321.380 3.170 10 1 DGCF c1c2c(cc3c1[C@@H]1CCN4CCC[C@@]56CCN3[C@@]1(CC5)[C@H]46)OCO2 299848137 FPOYZIKPNXUUMK-WEFJBSGNSA-N 324.424 3.110 10 1 DGCF Nc1nn(-c2ccccc2)c(O)c1N=Nc1ccccc1[N+](=O)[O-] 299872377 DDGZVCJNAQCLCI-UHFFFAOYSA-N 324.300 3.484 10 1 DGCF aggregator CN1CCC(=C2c3cc(C(=O)O)ccc3CCn3cccc32)CC1 26399224 DVRKUKUWBBIODW-UHFFFAOYSA-N 322.408 3.270 10 1 DGCF CC(C)N1C(=O)[C@@]2(NN=C(c3ccccc3)S2)c2ccccc21 28824751 UELBYBHAJLYAIE-GOSISDBHSA-N 323.421 3.293 10 1 DGCF Cc1ccccc1Cn1cnc2c1C(=O)c1ccccc1C2=O 1857765465 ACMXCVLSFNMNRG-UHFFFAOYSA-N 302.333 3.015 10 1 DGCF COc1ccc(C[C@H](OC)c2cc(O)c(O)c(OC)c2)cc1C 2356413358 AAMXENBJSGGNRE-INIZCTEOSA-N 318.369 3.354 10 1 DGCF Nc1nn2c(O)c3c(nc2c1/N=N\c1ccccc1)CCCC3 102692303 PARAOCMJPYLXNH-VXPUYCOJSA-N 308.345 3.311 10 1 DGCF Oc1ccc(/C=C/n2cc(/C=C/c3ccc(O)c(O)c3)nn2)cc1 653798094 RFQZYDPUEBITPP-NBOXRUIDSA-N 321.336 3.193 10 1 DGCF CNC(=S)N(C)CCNc1c2ccccc2nc2ccccc12 26752767 LZXUHHGAOZIYPO-UHFFFAOYSA-N 324.453 3.236 10 1 DGCF CCCc1nnc(N/C=C2/C=C(c3ccccc3)OC2=O)s1 6891268 PCAXFBKTSCUOPX-BENRWUELSA-N 313.382 3.384 10 1 DGCF CCCCC(=O)Nc1cccc(C(=O)C(=O)c2ccccn2)c1 66251832 RHGLZWKVZIZDBH-UHFFFAOYSA-N 310.353 3.276 10 1 DGCF O=C(Oc1ccccc1)c1cc2c(o1)C(=O)c1ccccc1C2=O 95553786 NOHAVAIZMKIEHE-UHFFFAOYSA-N 318.284 3.274 10 1 DGCF CCOC(=O)c1ccc2[nH]c(-c3ccc(N(C)C)cc3)nc2c1 653761933 ZPBDYWBATZCPHK-UHFFFAOYSA-N 309.369 3.473 10 1 DGCF CC1(C)C=Cc2cc(C(=O)c3cccc(O)c3)c(O)c(O)c2O1 299819600 ASSSQKWXNKLYGG-UHFFFAOYSA-N 312.321 3.219 10 1 DGCF Oc1ccccc1CNCCCCCNCc1ccccc1O 35017519 JBHUFIMLAGWSDY-UHFFFAOYSA-N 314.429 3.148 10 1 DGCF C[C@@]12CC[C@@H]3[C@H](CC[C@@H]4C(=O)C(=O)CC[C@@]43C)[C@H]1CCC2=O 888075766 ZMEULISFKSVRLQ-LBOLVVFGSA-N 302.414 3.346 10 1 DGCF Oc1ccc(Cc2nc(-c3ccc(Cl)cc3)no2)cc1O 473249377 WCHKPUNLFUXURP-UHFFFAOYSA-N 302.717 3.392 10 1 DGCF CCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2 3808893 LBZXCIYZKGQQCJ-BBRMVZONSA-N 301.411 3.272 10 1 DGCF Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@]2(C)C(=O)O 14719989 TUISFDGDSPLNHJ-IBGZPJMESA-N 324.332 3.313 10 1 DGCF biogenic COc1ccc(C[C@@H](OC)c2cc(O)c(O)c(OC)c2)cc1C 238776874 AAMXENBJSGGNRE-MRXNPFEDSA-N 318.369 3.354 10 1 DGCF CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(F)cc34)[C@H]21 95554168 ULNSFMAZMZHJQY-SFHVURJKSA-N 321.355 3.454 10 1 DGCF COc1cc(/C=C/c2nc3cccc(OC)c3[nH]2)cc(O)c1O 587785535 NJKZBBFIVITUFO-VOTSOKGWSA-N 312.325 3.162 10 1 DGCF O=C1c2c(ccc(O)c2O)CN1Cc1cc(Cl)ccc1F 42921577 BWRRLVWINYUUMB-UHFFFAOYSA-N 307.708 3.046 10 1 DGCF Cc1cc2c(c(O)c1O)C(=O)N(Cc1ccc(F)c(Cl)c1)C2 95562652 HNGLYFPTQKTVFG-UHFFFAOYSA-N 321.735 3.355 10 1 DGCF Cc1ccc(O)c(O)c1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H](O)CC[C@H]12 2356343993 XRMKFJVUFYGENU-CSHUHZATSA-N 318.413 3.095 10 1 DGCF CC1=CC2=NC(=O)/C(=C\Nc3c(C)cc(C)cc3C)C(=O)N2C=C1 103277337 QZDZBCOJQDAZMZ-XNTDXEJSSA-N 321.380 3.149 10 1 DGCF C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C(=O)C(=O)CC[C@@]43C)[C@H]1CCC2=O 888075768 ZMEULISFKSVRLQ-TWTFDDHTSA-N 302.414 3.346 10 1 DGCF Cc1ccc(-n2nccc2-c2cc(O)c(O)c([N+](=O)[O-])c2)cc1 49072096 BNUZBAFCAHNGTB-UHFFFAOYSA-N 311.297 3.167 10 1 DGCF CN(C)Cc1c(O)ccc2[nH]c(-c3ccc(F)cc3F)nc12 45323845 IEWQDBTVFBWIGT-UHFFFAOYSA-N 303.312 3.275 10 1 DGCF CC(C)c1nn(C)c2c1[C@H](c1ccc3c(c1)CCCN3C)NCC2 962919577 LFVFXHQOCJMFNX-FQEVSTJZSA-N 324.472 3.161 10 1 DGCF C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C(=O)C(=O)CC[C@@]43C)[C@@H]1CCC(=O)O2 169719038 OQHKRXIIDQKKDS-ZGUVULONSA-N 318.413 3.073 10 1 DGCF Oc1cc2c(cc1O)[C@@H](c1cccc(Br)c1)NCC2 29125385 BANHAJKNXNIPIH-OAHLLOKOSA-N 320.186 3.095 10 1 DGCF COc1ccccc1[C@H](NC(C)=O)c1ccc2cccnc2c1O 102592 OUDPFEBQRAEMGP-SFHVURJKSA-N 322.364 3.175 10 1 DGCF COC(=O)CC[C-](C)/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 169693867 KDDGWHBKTREGFK-BUHFOSPRSA-N 309.258 3.092 10 1 DGCF C[C@@H]1CCCN(CCCn2c3c(c4ccccc42)CCNC3)C1 1857616296 PPJQXGAPLYXORI-MRXNPFEDSA-N 311.473 3.409 10 1 DGCF COc1c(O)c(O)cc2c1oc1c3cc(C)ccc3oc(=O)c21 8679929 RIVDPVQXWKOVQQ-UHFFFAOYSA-N 312.277 3.421 10 1 DGCF O=C(Nc1nnc(-c2ccc(O)c(O)c2)s1)C1CCCCC1 1772583569 LZNWUKBPVIPTIF-UHFFFAOYSA-N 319.386 3.135 10 1 DGCF O=C(O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12 14768680 KSKIGSUQYGWNAK-ZZXKWVIFSA-N 312.277 3.314 10 1 DGCF COc1cccc2c1C(=O)C(=O)c1c-2cc(C(C)=O)c(C)c1OC 13306191 WETJSRXZZGGHED-UHFFFAOYSA-N 324.332 3.261 10 1 DGCF biogenic Cc1cc(O)c2cc3c(c(O)c2c1)C(=O)c1cccc(O)c1C3=O 14815108 GOFUJKBQQULYRT-UHFFFAOYSA-N 320.300 3.040 10 1 DGCF biogenic COc1ccc(F)cc1[C@H]1C[C@H]1CNCc1ccccc1O 1772577162 WDUOOTDZGDHARB-ZFWWWQNUSA-N 301.361 3.433 10 1 DGCF O=C1c2ccccc2C(=O)c2c1ccc1nc(C3=COCC3)[nH]c21 586913520 PPUHYSOWLIOLIN-UHFFFAOYSA-N 316.316 3.100 10 1 DGCF O=c1c(-c2ccc(O)c(O)c2)coc2c(Cl)c(O)ccc12 2356713405 HTCQEKFHQQJYJF-UHFFFAOYSA-N 304.685 3.230 10 1 DGCF COc1ccc(-c2noc3c2C(=O)c2ccccc2C3=O)cc1 84706703 RHBYDPKBQDTPKY-UHFFFAOYSA-N 305.289 3.126 10 1 DGCF COc1cc2c(cc1O)C=C[N@+]1(C)c3cc4c(cc3C[C@H]21)OCO4 2356314461 MQIVMYJPBSWZSU-FOIQADDNSA-O 324.356 3.348 10 1 DGCF COc1cc(/C=C\c2nc3cccc(OC)c3[nH]2)cc(O)c1O 587785532 NJKZBBFIVITUFO-SREVYHEPSA-N 312.325 3.162 10 1 DGCF O=C(CCc1ccc(O)c(O)c1)OCCCc1ccccc1 40934121 HSOZWRWDCRLWFJ-UHFFFAOYSA-N 300.354 3.206 10 1 DGCF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(O)c(O)c(Cl)c1)O2 587376835 UEHUISVHIQVCFW-CQSZACIVSA-N 319.744 3.348 10 1 DGCF CCn1c(=O)c2cn[nH]c2c2ccc(-c3ccccc3N)cc21 205096731 YLTJSAYKBCGXCV-UHFFFAOYSA-N 304.353 3.147 10 1 DGCF COc1ccc(C[C@H]2c3c(ccc(OC)c3O)CCN2C)cc1 15262993 HKXUDPBGEOFXSH-INIZCTEOSA-N 313.397 3.181 10 1 DGCF biogenic CCCC[C@H]1CN(c2cc(OC)c(OC)c(OC)c2)CC[C@H]1N 28821815 NOBFIONRQAMSPU-DZGCQCFKSA-N 322.449 3.056 10 1 DGCF CC=C1C[N@+]2(C)[C@H]3C[C@H]1[C@@H](CO)[C@H]2Cc1c3n(C)c2ccccc12 2356481368 NQYKYRWKFOXENE-RKCQMHDKSA-N 323.460 3.179 10 1 DGCF COc1cc(/C=C/Cc2ccc(O)c(O)c2OC)ccc1O 28712310 DBBOHEFMWONFNK-ONEGZZNKSA-N 302.326 3.077 10 1 DGCF Oc1ccc(-c2nc(Cc3ccc(Cl)cc3)no2)cc1O 236571623 SYZDUPIRDKISOW-UHFFFAOYSA-N 302.717 3.392 10 1 DGCF CCOC(=O)[C@H]1Nc2ccc(Br)cc2[C@@H]2C=CC[C@H]12 1053927 HNUOXQDRHLEXMA-SUNKGSAMSA-N 322.202 3.466 10 1 DGCF C[C@]12CC[C@@H]3[C@H](CC[C@H]4C(=O)C(=O)CC[C@@]43C)[C@H]1CCC2=O 888075765 ZMEULISFKSVRLQ-FMTANCSMSA-N 302.414 3.346 10 1 DGCF Cc1[nH]nc(-c2ccc(O)c(O)c2O)c1-c1ccc(F)cc1 1857557863 VGTHQGHVIPTFHF-UHFFFAOYSA-N 300.289 3.308 10 1 DGCF COc1ccc2c3c1-c1c(ccc(O)c1O)C[C@@H]3[N+](C)(C)CC2 40592098 DYOKJZQMJDVVFV-ZDUSSCGKSA-O 312.389 3.003 10 1 DGCF O=C(Nc1nnc(-c2cccc(O)c2O)s1)C1CCCCC1 1772618532 KJKDFMUTLIFNJY-UHFFFAOYSA-N 319.386 3.135 10 1 DGCF CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\C=C\c1ccco1 13111026 ZGIGSXLLYRZRLX-NCEJDAPFSA-N 322.320 3.340 10 3 DGCF Cc1cc(=O)oc2c(CN3CCc4ccccc4C3)c(O)ccc12 29062291 OSXHUQOKLIPLEP-UHFFFAOYSA-N 321.376 3.365 10 1 DGCF CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\Nc1cccc(C)n1 135931111 LMQSUNWROVRKIU-WJDWOHSUSA-N 306.369 3.417 10 3 DGCF CSc1c2c3c(cccc3n1CO)[C@H]1C=C(C)CN(C)[C@@H]1C2 13826382 NWNUJAHYELZGKB-CZUORRHYSA-N 314.454 3.213 10 1 DGCF Cc1n(C(C)C)c2c([n+]1CC(C)C)C(=O)c1ccccc1C2=O 1857558809 KZWIEQZBIVKSGM-UHFFFAOYSA-N 311.405 3.096 10 1 DGCF O=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)c(Cl)c1 28967073 HBQNDWWKBFCHMH-UHFFFAOYSA-N 307.708 3.046 10 1 DGCF in-vitro CN(CCO)c1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1 587192917 KFVNNVLSFMDLOT-UHFFFAOYSA-N 301.777 3.312 10 1 DGCF O=C1c2ccccc2C(=O)C1C1=N[C@@H]2c3ccccc3O[C@@H]2S1 1857576061 ZPIPRZGWVKZFAV-RDTXWAMCSA-N 321.357 3.287 10 1 DGCF Cc1cc2c(c3oc([C@H](C)O)cc13)C(=O)c1c(O)cccc1C2=O 473085550 XTNILTRDGUWRQA-VIFPVBQESA-N 322.316 3.276 10 1 DGCF NC[C@@H]1O[C@@H](C2CCCCCCC2)Cc2c1ccc(O)c2O 26574069 NYSMWUFTIPGKQH-SJORKVTESA-N 305.418 3.399 10 1 DGCF Cn1c2c(n3ccnc3c1=O)Cc1c(-c3ccccc3)cccc1-2 299856930 DGSBHFKRVCQACU-UHFFFAOYSA-N 313.360 3.271 10 1 DGCF O=C(CC1CC1)N1N=C(c2cccnc2)C[C@H]1c1ccccc1O 71295634 JBBKLEDLQXROBJ-KRWDZBQOSA-N 321.380 3.265 10 1 DGCF Oc1cc2c(cc1O)[C@@H]1c3cc(Cl)sc3CN[C@H]1CC2 13762040 LBAJYRVVNVZIJA-ZUZCIYMTSA-N 307.802 3.363 10 1 DGCF O=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)cc1Cl 43070461 GLNDIROAFDVPPB-UHFFFAOYSA-N 307.708 3.046 10 1 DGCF O=C(O[C@@H]1CC[C@@H]2CCCC[C@@H]2C1)c1cc(O)c(O)c(O)c1 103281023 RBMHZXMJHZIXSR-DMDPSCGWSA-N 306.358 3.319 10 1 DGCF CCSc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 103264497 GUCFMQFHJPTWSC-UHFFFAOYSA-N 308.362 3.450 10 1 DGCF CN1CCc2c(cc(O)c(O)c2Cl)[C@@H](c2ccc(O)cc2)C1 26396282 IRCCNHZTYVNMQW-CQSZACIVSA-N 319.788 3.077 10 1 DGCF Oc1ccc(C=Cc2c(O)c(O)c3c(c2O)CCCC3)cc1O 2356624637 IIXHQGSINFQLRR-UHFFFAOYSA-N 314.337 3.264 10 1 DGCF Nc1nn(-c2ccccc2)c(N)c1/N=N\c1ccc2c(c1)OCO2 15973780 XMHTUTLCTOYCSL-VXPUYCOJSA-N 322.328 3.181 10 1 DGCF CN1c2ccc(O)cc2CN2CCc3c([nH]c4ccccc34)[C@H]21 169341029 JLCQVELPUQUIRU-IBGZPJMESA-N 305.381 3.380 10 1 DGCF CN(C)c1ccc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2)cc1 98083115 MFEHJSKTPDYXHY-MRXNPFEDSA-N 310.357 3.100 10 1 DGCF COc1ccc2c(c1)CCN(CCc1ccc(N)cc1)[C@H](C)C2 11616956 LOWGDZWGBRGZJS-OAHLLOKOSA-N 310.441 3.309 10 1 DGCF in-man CC[C@]1(c2ccccc2O)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963033837 VJPBTPXAGMZJAM-RNODOKPDSA-N 322.408 3.099 10 1 DGCF C[C@H]([C@@H]1CCc2ccccc21)N1Cc2ccc(O)c(O)c2C1=O 45259493 OMKPWUYWQPHEQL-RISCZKNCSA-N 309.365 3.172 10 1 DGCF CC[C@@H](C)Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1 45371888 WUIDPYLIBFVBIQ-RXMQYKEDSA-N 317.421 3.264 10 1 DGCF COc1cc(/N=N/c2cccc(O)c(=O)c2)cc(OC)c1OC 1857754364 OFOBRBMBQHZXRM-ISLYRVAYSA-N 316.313 3.194 10 1 DGCF Oc1cc2cc(C3=NCCN3Cc3ccccc3)oc2cc1O 64245717 ZIONPLFYPGHTLI-UHFFFAOYSA-N 308.337 3.106 10 1 DGCF COc1cc(/C=C\c2nc3c(Cl)ccnc3[nH]2)cc(O)c1O 587786807 XRPZWADQVNJXJL-IHWYPQMZSA-N 317.732 3.202 10 1 DGCF Nc1ccc(Oc2ccc3nc(CC4CC(N)C4)[nH]c3c2)cc1 587255321 LJBVFWSAQAOAOJ-UHFFFAOYSA-N 308.385 3.217 10 1 DGCF C[C@@H](Oc1cc(-c2ccn(C)c(=O)c2)cnc1N)c1ccccc1 1857548170 BUKREJSPTHJLKI-CYBMUJFWSA-N 321.380 3.170 10 1 DGCF COc1ccc2c(c1OC)[C@@H](c1ccccc1O)N(C)[C@H](C)C2 962618073 BKAHUKHQIFEGQI-KZULUSFZSA-N 313.397 3.375 10 1 DGCF O=C1c2c(ccc(O)c2O)CN1Cc1c(F)cccc1Cl 43071684 CNJWJLBMRHENBL-UHFFFAOYSA-N 307.708 3.046 10 1 DGCF COc1ccc2c(c1)C(=O)c1c(ccc(CCC(C)=O)c1C)C2=O 14444872 JNPVZLURHZXTGF-UHFFFAOYSA-N 322.360 3.301 10 1 DGCF biogenic O=S(=O)(/C=C/c1ccc(O)c(O)c1)Cc1ccc(Cl)cc1 169337019 MEQQWYFEAJGXQV-BQYQJAHWSA-N 324.785 3.337 10 1 DGCF CN(C)c1ccc(/C=C/n2ncc(Cl)c(Cl)c2=O)cc1 84653262 WZXJRCDKGGEGCV-BQYQJAHWSA-N 310.184 3.244 10 1 DGCF COc1ccc2nc(/C=C\c3cc(O)c(O)c(OC)c3)[nH]c2c1 587785627 OIPUGQGQQDINTE-UTCJRWHESA-N 312.325 3.162 10 1 DGCF CCCCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](C(=O)O)N2 15276240 VDXRBMQGNOBXBK-XEZPLFJOSA-N 315.369 3.182 10 1 DGCF [N-]=[N+]=N[C@H]1C[C@@H](N=[N+]=[N-])c2cc(C(=O)CC(=O)C(=O)O)ccc21 13488684 ZLYMOWNEEIAEFE-VHSXEESVSA-N 314.261 3.020 10 1 DGCF CC=CC[C@@H]1Cc2c(CCCC)c(O)cc(O)c2C(=O)C1=O 2356621759 PCXXBKXASDWLQX-LLVKDONJSA-N 302.370 3.331 10 1 DGCF CC[C@@]1(c2ccccc2O)NC[C@H]2CC(=O)N(C)c3cccc1c32 963033840 VJPBTPXAGMZJAM-XCLFUZPHSA-N 322.408 3.099 10 1 DGCF C[C@]12CC[C@@H]3c4ccc(O)c(CN)c4CC[C@H]3[C@@H]1CC[C@@H]2O 27200885 KNGPSVFXRQOIMN-AFTVQHQSSA-N 301.430 3.068 10 1 DGCF [N-]=[N+]=N[C@@H]1C[C@@H](N=[N+]=[N-])c2cc(C(=O)CC(=O)C(=O)O)ccc21 13488685 ZLYMOWNEEIAEFE-NXEZZACHSA-N 314.261 3.020 10 1 DGCF O=C1c2ccccc2-c2nnc(COc3ccc(F)cc3)cc21 14970097 XOBSWGPLKIWSPO-UHFFFAOYSA-N 306.296 3.406 10 1 DGCF CCSc1nc(=O)n(-c2ccccc2)c(C)c1C(C)=S 711413 UTPSWZWQMQTDBD-UHFFFAOYSA-N 304.440 3.391 10 3 DGCF CCc1noc(-c2ccc3c(c2)C(=O)c2ccccc2C3=O)n1 1772587871 AKCAGZDWPQUZOB-UHFFFAOYSA-N 304.305 3.074 10 1 DGCF COc1ccc(C(=O)N2N=C(C)C[C@H]2c2ccccc2O)cc1 653738903 NQBNYOCODRLZNQ-INIZCTEOSA-N 310.353 3.364 10 1 DGCF COCCNC(=O)c1ccc(-n2c(C)cc3c2CCCC3)cc1 6877872 MPJSMLMNTQVSKT-UHFFFAOYSA-N 312.413 3.041 10 1 DGCF Oc1cc(Cl)c(Cc2cc(O)c(O)cc2Cl)cc1O 40412066 SYLFZJGTHUYYMF-UHFFFAOYSA-N 301.125 3.407 10 1 DGCF CCOc1ccc(/N=N\c2c(=O)[nH]n3c(C)cc(C)nc23)cc1 13116644 ZBZLHYBHPORVTP-HNENSFHCSA-N 311.345 3.454 10 1 DGCF Cc1ccccc1[C@@H]1CNCCc2c1cc(O)c(O)c2Cl 27106319 HXZMFUWALAULEQ-AWEZNQCLSA-N 303.789 3.337 10 1 DGCF CC=C1C[N@@+]2(C)[C@H]3C[C@H]1[C@H](CO)[C@H]2Cc1c3n(C)c2ccccc12 2356481369 NQYKYRWKFOXENE-TZRXIVSMSA-N 323.460 3.179 10 1 DGCF NN1C(=O)/C(=C/c2ccccc2-c2ccccc2)SC1=S 40860641 JQJVMGHZLZXVOS-UVTDQMKNSA-N 312.419 3.429 10 1 DGCF O=C(O[C@@H]1CC[C@H]2CCCC[C@@H]2C1)c1cc(O)c(O)c(O)c1 103281027 RBMHZXMJHZIXSR-NQBHXWOUSA-N 306.358 3.319 10 1 DGCF CC(=O)N1N=C(c2c(O)cccc2O)C[C@H]1c1ccccc1C 38265889 RVRPCMRGNBYGNA-HNNXBMFYSA-N 310.353 3.104 10 1 DGCF COc1cc(O)c2c(c1C)C(=O)N(c1cnc3ccccc3c1)C2 28950827 VZLKZPZWSRZCDT-UHFFFAOYSA-N 320.348 3.418 10 1 DGCF CC(=O)N1N=C(c2c(O)cccc2O)C[C@@H]1c1ccccc1C 38265891 RVRPCMRGNBYGNA-OAHLLOKOSA-N 310.353 3.104 10 1 DGCF O=C1c2ccncc2C(=O)c2c1[nH]c1cc(C(F)(F)F)ccc21 1857635574 HJQUVWPSZGHWAT-UHFFFAOYSA-N 316.238 3.357 10 1 DGCF CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21 95552328 LYMALHYQZYSYMU-SFHVURJKSA-N 321.355 3.454 10 1 DGCF Cc1ccnc2c1CCN[C@@H]2c1cccc(C(F)(F)F)c1O 963072738 USTFHELCBZBYDU-CQSZACIVSA-N 308.303 3.350 10 1 DGCF COc1ccc(C[S@](=O)/C=C/c2ccc(O)c(O)c2)cc1 169337055 UGCGKVSOQWVLEM-MHNQQFQPSA-N 304.367 3.026 10 1 DGCF c1ccc(CN2CCc3cc(N4CCOCC4)ccc3C2)cc1 1857746976 KVANVFVDVNKGNH-UHFFFAOYSA-N 308.425 3.082 10 1 DGCF Nc1ccc(CCNC(=O)c2ccc(-c3ccccc3)cn2)cc1 1857559322 YUFJHJHOSSCBHH-UHFFFAOYSA-N 317.392 3.303 10 1 DGCF Oc1cc2c(cc1O)[C@H](c1ccc(Br)cc1)NCC2 3727773 KUMLYMARUJDDOO-HNNXBMFYSA-N 320.186 3.095 10 1 DGCF CCn1c(-c2ccccc2)nc2c1C(=O)c1ccccc1C2=O 13215849 SOADXNLSDCQWQK-UHFFFAOYSA-N 302.333 3.345 10 1 DGCF Oc1cc2c(cc1O)[C@H](c1cccc(Br)c1)NCC2 29125384 BANHAJKNXNIPIH-HNNXBMFYSA-N 320.186 3.095 10 1 DGCF C[n+]1c(/C=C/c2c[nH]c3ncccc23)cc(N)c2ccccc21 96914082 VTHGPZOOTUCIGS-UHFFFAOYSA-O 301.373 3.293 10 1 DGCF COC(=O)c1ccc2cc(CCc3ccc(O)c(O)c3)oc2c1 169697283 HKVLYXQYQNHRAM-UHFFFAOYSA-N 312.321 3.416 10 1 DGCF CC(C)c1nn(C)c2c1[C@H](c1c(O)ccc(F)c1Cl)NCC2 962919060 OQAKZYQXWQRVKH-MRXNPFEDSA-N 323.799 3.277 10 1 DGCF Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc2ccccc2c1 169325962 HSKDLXQAHVYSFB-ISLYRVAYSA-N 311.370 3.145 10 1 DGCF O=c1ccc([C@H]2Nc3ccccc3N[C@@H]2c2ccccc2)n[nH]1 103295629 DTUNVWDNQHDVNR-QZTJIDSGSA-N 304.353 3.090 10 1 DGCF Cc1ccc(N2N=C3COc4ccccc4C=C3C2=O)cc1C 103256966 BDLCUFUOQGYJCA-UHFFFAOYSA-N 304.349 3.482 10 1 DGCF COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)c(O)c1O 5766838 ANCIATXUDFQEBC-ARJAWSKDSA-N 316.309 3.014 10 1 DGCF CC1=NN(C(=O)CN(C(C)C)C(C)C)[C@H](c2ccccc2O)C1 653729219 IBEXBECLCLYGRJ-INIZCTEOSA-N 317.433 3.160 10 1 DGCF C[C@@H]([C@@H]1CCc2ccccc21)N1Cc2ccc(O)c(O)c2C1=O 45317124 OMKPWUYWQPHEQL-FZMZJTMJSA-N 309.365 3.172 10 1 DGCF c1c2c(cc3c1[C@@H]1CCN4CCC[C@@]56CCN3[C@@]1(CC5)[C@@H]46)OCO2 169303893 FPOYZIKPNXUUMK-DILOTOHQSA-N 324.424 3.110 10 1 DGCF CC(C)Cn1nc2c3c(ccc2c1O)C(=O)c1ccccc1C3=O 8686118 YLPMQCRSEGCZMW-UHFFFAOYSA-N 320.348 3.173 10 1 DGCF C[C@H]([C@H]1CCc2ccccc21)N1Cc2ccc(O)c(O)c2C1=O 45259496 OMKPWUYWQPHEQL-BXUZGUMPSA-N 309.365 3.172 10 1 DGCF CN1c2cccc(O)c2C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]21 95556166 BKYCMCVWWVNOOP-GOSISDBHSA-N 319.364 3.020 10 1 DGCF COc1ccc(C/N=N/c2ncccc2[N+](=O)[O-])c(OC)c1 169688492 MUEDWBGQPHTURQ-WUKNDPDISA-N 302.290 3.291 10 1 DGCF O=C(O[C@@H]1CC[C@@H]2CCCC[C@H]2C1)c1cc(O)c(O)c(O)c1 299847795 RBMHZXMJHZIXSR-GMXVVIOVSA-N 306.358 3.319 10 1 DGCF COc1cc(/C=C/c2nc3cncc(Cl)c3[nH]2)cc(O)c1O 587785268 JWBQIZQJBLBLSK-NSCUHMNNSA-N 317.732 3.202 10 1 DGCF COc1c(-c2cc3cc(CCCO)ccc3o2)ccc(O)c1O 13339722 CIEYHFNISCSVMK-UHFFFAOYSA-N 314.337 3.445 10 1 DGCF biogenic CC(=O)N1N=C(c2ccc(O)cc2O)C[C@@H]1c1ccc(C)cc1 13560433 AFNVDBXJVZCFLO-QGZVFWFLSA-N 310.353 3.104 10 1 DGCF COc1ccc2[nH]c(Sc3ncc([N+](=O)[O-])s3)nc2c1 40829461 NKBMZZYFCHEQOG-UHFFFAOYSA-N 308.344 3.087 10 1 DGCF COc1ccc(F)cc1[C@@H]1C[C@H]1CNCc1ccccc1O 1772577159 WDUOOTDZGDHARB-DZGCQCFKSA-N 301.361 3.433 10 1 DGCF CC(C)[C@@H](Nc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O 5884191 SBFNOHONVXXSTN-MRXNPFEDSA-N 310.353 3.148 10 1 DGCF CCCCSC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)N1 5582896 SASDMWYESMARNS-KAMYIIQDSA-N 303.431 3.113 10 1 DGCF CC(C)Nc1cc2c(c3nsnc13)C(=O)c1ccccc1C2=O 219759094 TWCGQMFLFMTKNL-UHFFFAOYSA-N 323.377 3.287 10 1 DGCF Cc1cccc(N2C(=O)CS[C@H]2c2ccc(N(C)C)cc2)n1 40421811 ICPKWHMLZNJYKV-KRWDZBQOSA-N 313.426 3.235 10 1 DGCF O=C(O)c1[nH]c2cc(O)c(O)cc2c1-c1cc(F)cc(F)c1 84738652 DFOHFXJPRRQDAG-UHFFFAOYSA-N 305.236 3.223 10 1 DGCF O=C(/C=C/c1ccc(O)c(O)c1)OCCc1cccc(F)c1 1772577686 RHJDYGMRWIZZCJ-FNORWQNLSA-N 302.301 3.036 10 1 DGCF CN1c2ccc(O)cc2CN2CCc3c([nH]c4ccccc34)[C@@H]21 220984861 JLCQVELPUQUIRU-LJQANCHMSA-N 305.381 3.380 10 1 DGCF Cc1cnc(Cl)c2nc(-c3ccc(N(C)CCO)cc3)[nH]c12 587192914 JYOXKGPRLNMMFX-UHFFFAOYSA-N 316.792 3.015 10 1 DGCF O=C(O)C=Cc1ccc(O)c2c1C=Cc1cc(O)c(O)cc1O2 2356765422 QOUSSKPKMYDXFC-UHFFFAOYSA-N 312.277 3.177 10 1 DGCF O=c1cc(-c2ccccc2)oc2c([C@@H]3CCCN3)c(O)cc(O)c12 84663385 QFAVABBJYSVONF-LBPRGKRZSA-N 323.348 3.296 10 1 DGCF CC[N+]1=C(SC)S/C(=C2/Sc3ccccc3N2C)C1=O 28092336 XMEYVPKTOUPDIF-ACCUITESSA-N 323.488 3.422 10 1 DGCF C[C@@H](Cc1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1)N(C)C 587190299 HDAUVLGGHXZGSC-LBPRGKRZSA-N 310.401 3.430 10 1 DGCF NC(=O)c1ccc(N=Nc2c(O)nc3ccccc3c2O)cc1 17303072 AEQNIXBGGHIRSF-UHFFFAOYSA-N 308.297 3.160 10 1 DGCF Oc1cc2c(c(C(F)(F)F)c1O)CCNC[C@@H]2c1ccccc1 26394095 VTGKANTVUNLFES-CYBMUJFWSA-N 323.314 3.394 10 1 DGCF CCCCc1cc(O)c2c(c1)OC(C)(C)C[C@H]2NC[C@@H](C)O 26716238 CCCDQSQBTJZLPO-TZMCWYRMSA-N 307.434 3.307 10 1 DGCF O=C1NC(=S)S/C1=C\c1csc(-c2ccccc2O)n1 1772651798 LDAUYPSAOYYXKW-YHYXMXQVSA-N 320.420 3.005 10 1 DGCF Oc1cc2c(cc1O)[C@@H]1c3sc(Cl)cc3CN[C@H]1CC2 13762016 IFZPBOWTIKDDCU-HZMBPMFUSA-N 307.802 3.363 10 1 DGCF CS(C)=C(C(=O)Cc1ccccc1)C(=O)Cc1ccccc1 45498590 KOQZVTZXGMARSZ-UHFFFAOYSA-N 312.434 3.311 10 1 DGCF COc1cc2c(cc1O)[C@H]1Cc3cc4c(cc3[N@+]1(C)C=C2)OCO4 2356310746 HQLPILLIZJERAI-QRWLVFNGSA-O 324.356 3.348 10 1 DGCF COc1cccc2ccc(C3C(=O)c4ccccc4C3=O)nc12 101863093 MICOXEMDCVCBMR-UHFFFAOYSA-N 303.317 3.406 10 1 DGCF CCc1ccc2c(c1)c(/N=N/C1=NC(=O)CS1)c(O)n2C 102349452 GCHQNHZOQQRFNX-WUKNDPDISA-N 302.359 3.159 10 1 DGCF O=C1c2c(ccc(O)c2O)CN1Cc1cccc(Cl)c1F 43016855 ICSLEKWAWMLPBS-UHFFFAOYSA-N 307.708 3.046 10 1 DGCF in-vitro C[C@]12CCC(=O)C(=O)[C@@H]1CC[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@H]12 261150029 OQXXQCDJWWLWTL-CPUCHKMHSA-N 300.398 3.266 10 1 DGCF COc1cc(O)c(O)cc1CCCc1ccc(OC)c(OC)c1 72125197 KKEWRDFFOCYCGG-UHFFFAOYSA-N 318.369 3.299 10 1 DGCF in-vitro Cc1cc2c(n1-c1ccc3c(N)ncnc3c1)CC(C)(C)CC2=O 84615635 GZYLTCACCHHUBR-UHFFFAOYSA-N 320.396 3.466 10 1 DGCF COc1ccccc1NC1=NC(=O)/C(=C/c2ccncc2)S1 95755407 CHCVMHLJULRFIK-UVTDQMKNSA-N 311.366 3.173 10 1 DGCF O=C(c1ccco1)[C@H]1CC(c2ccc3ccccc3c2O)=NN1 6584084 IDVNROMRLWPYQD-OAHLLOKOSA-N 306.321 3.087 10 1 DGCF Cc1cc(C)n(CCC(=O)/N=N\c2c(O)[nH]c3ccccc23)n1 102597206 ZZEXLYXEEOIIRN-HNENSFHCSA-N 311.345 3.387 10 1 DGCF Cc1ccc(O)c(O)c1CC[C@@H]1C(=O)CC[C@@]2(C)[C@H]1CC[C@H]2O 263614889 XRMKFJVUFYGENU-PDVMFTSQSA-N 318.413 3.095 10 1 DGCF in-vitro CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\Nc1ccc(C)cn1 104025919 RJPVHRPOXOWEIQ-WJDWOHSUSA-N 306.369 3.417 10 3 DGCF C/C=C/C[C@@H]1Cc2c(CCCC)c(O)cc(O)c2C(=O)C1=O 238784409 PCXXBKXASDWLQX-JOAKQRRISA-N 302.370 3.331 10 1 DGCF Cc1ccccc1[C@@H]1CC(c2ccccc2O)=NN1C(N)=S 73169612 LMRRRJNYNRLKAT-HNNXBMFYSA-N 311.410 3.095 10 1 DGCF COc1cc(C2=NN[C@H](c3ccc(Cl)cc3)C2)ccc1O 1857652359 FRZPQRYOEZFLIS-ZDUSSCGKSA-N 302.761 3.493 10 1 DGCF O=C1CCCc2nc3c(c(-c4ncc[nH]4)c21)C(=O)c1ccccc1-3 205462918 XKOCHRZRCOCVKJ-UHFFFAOYSA-N 315.332 3.202 10 1 DGCF CC(C)(C)OC(=O)N1[C@@H](COc2ccc(N)cc2)COC1(C)C 2178319983 SFHPMLSSKUSSGZ-ZDUSSCGKSA-N 322.405 3.020 10 1 DGCF Nc1nn2c(O)c3c(nc2c1/N=N/c1ccccc1)CCCC3 101469130 PARAOCMJPYLXNH-FMQUCBEESA-N 308.345 3.311 10 1 DGCF Oc1ccc(Cc2c(Cl)c(O)c(O)c(O)c2Cl)cc1O 53298126 NEVWMPQAIPGQGC-UHFFFAOYSA-N 317.124 3.112 10 1 DGCF CCc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1ccc(O)c(O)c1 71295240 AKDFDNPWZFGSHU-SFHVURJKSA-N 308.381 3.377 10 1 DGCF COc1cc(/C=C\c2nc3ccc(F)c(F)c3[nH]2)cc(O)c1O 587786784 XEMHENTWGMNVIK-DJWKRKHSSA-N 318.279 3.431 10 1 DGCF COc1ccc(C[S@@](=O)/C=C/c2ccc(O)c(O)c2)cc1 169337052 UGCGKVSOQWVLEM-SHBDEGQCSA-N 304.367 3.026 10 1 DGCF CC(C)COC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](C(=O)O)N2 74897 OGONIROXPIPVDK-ZENOOKHLSA-N 315.369 3.038 10 1 DGCF CCCNc1cc2c(c3nsnc13)C(=O)c1ccccc1C2=O 219767205 BNMHAPDGVKIREI-UHFFFAOYSA-N 323.377 3.289 10 1 DGCF COc1ccc(CCCc2ccc(O)c(O)c2OC)cc1OC 1772583139 MBZJQKKPWGFGFV-UHFFFAOYSA-N 318.369 3.299 10 1 DGCF CN(CCO)Cc1c(O)ccc2oc(Cc3ccccc3)cc12 103262324 KWOREEBGZOMRJW-UHFFFAOYSA-N 311.381 3.153 10 1 DGCF COc1c(O)ccc2c1CN1C=Cc3cc(O)c(O)cc3C1=C2 2356851792 QJYKZEJFERQOSU-UHFFFAOYSA-N 309.321 3.110 10 1 DGCF C[C@]12CC[C@H]3[C@H](CC[C@@H]4C(=O)C(=O)CC[C@@]43C)[C@@H]1CCC(=O)O2 169719040 OQHKRXIIDQKKDS-VDRZSPDHSA-N 318.413 3.073 10 1 DGCF Cc1cccc2c1/C(=C/c1ccc(N3CCOCC3)cc1)C(=O)N2 13780153 KBPBXFBACWNRGQ-LGMDPLHJSA-N 320.392 3.324 10 1 DGCF Cc1nn(-c2ccccc2)c(O)c1N=Nc1ccc(C(N)=O)cc1 617978368 ITNUKYJHZQEUIQ-UHFFFAOYSA-N 321.340 3.401 10 1 DGCF Cc1cc2c(N=NC(N)=S)c(O)[nH]c2cc1Br 617960046 FXHMJYFZGUNVJC-UHFFFAOYSA-N 313.180 3.272 10 1 DGCF C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C(=O)C(=O)CC[C@@]43C)[C@@H]1CCC2=O 118916823 ZMEULISFKSVRLQ-VDRZSPDHSA-N 302.414 3.346 10 1 DGCF Cc1cc(C(=O)CCC(=O)N(C)C)c(C)n1-c1ccc(F)cc1 95614984 JSMYECUHSRLQOF-UHFFFAOYSA-N 316.376 3.284 10 1 DGCF COc1cccc(C2=C[C@H](c3ccccc3O)NC(C)(C)N2)c1 103117797 WPXQXVUPZQQWGS-QGZVFWFLSA-N 310.397 3.412 10 1 DGCF Oc1ccc(CCc2ccc(Br)cc2)c(O)c1O 64454091 CEIVIFOSSBXXNW-UHFFFAOYSA-N 309.159 3.351 10 1 DGCF O=C(O)c1ccc(O)c2nc(/C=C/c3ccc(O)c(O)c3)ccc12 49088392 KMLHEAPJQSTWDO-HNQUOIGGSA-N 323.304 3.220 10 1 DGCF O=C1c2ccccc2C(=O)c2c(-c3cccc4c3OCO4)coc21 1857645142 CBLDQKDCGPUTCM-UHFFFAOYSA-N 318.284 3.451 10 1 DGCF Cc1nnc(-c2cc3c(s2)C(=O)c2ccccc2C3=O)s1 1772583414 LPGURZIGKUUCTG-UHFFFAOYSA-N 312.375 3.350 10 1 DGCF CCc1nnc(-c2cc3c(s2)C(=O)c2ccccc2C3=O)o1 1772610815 XVXFHZIBZQVLMK-UHFFFAOYSA-N 310.334 3.136 10 1 DGCF O=C(c1ccco1)[C@@H]1CC(c2ccc3ccccc3c2O)=NN1 5838557 IDVNROMRLWPYQD-HNNXBMFYSA-N 306.321 3.087 10 1 DGCF O=S(=O)(NCc1c(O)ccc2ccccc12)c1cccs1 169347624 SFQCDSJNSBEWPA-UHFFFAOYSA-N 319.407 3.085 10 1 DGCF CC(=O)Nc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1 27305371 DEDAOZWWSJMTTM-UHFFFAOYSA-N 315.332 3.313 10 1 DGCF CCN(C)/N=N/c1c2ccoc2c(OC)c2oc(=O)ccc12 1857570291 HGGHGKNYSXGYJT-WUKNDPDISA-N 301.302 3.498 10 1 DGCF CCc1cc2c(s1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21 13762049 OXIMNPYYZPJDBV-DYVFJYSZSA-N 301.411 3.272 10 1 DGCF COc1ccc2c(c1)C[C@@H]1c3c(ccc(OC)c3O)C[C@H]2N1C 31841138 BKPCUFNSQZEAFZ-HZPDHXFCSA-N 311.381 3.236 10 1 DGCF [N-]=[N+]=NCCCCCCc1nc2c(S)nc(S)nc2[nH]1 587259567 FDQJWKUTLKODDW-UHFFFAOYSA-N 309.424 3.344 10 1 DGCF CC(C)COC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](C(=O)O)N2 11847604 OGONIROXPIPVDK-XEZPLFJOSA-N 315.369 3.038 10 1 DGCF O=C(CC1CC1)N1N=C(c2cccnc2)C[C@@H]1c1ccccc1O 71295635 JBBKLEDLQXROBJ-QGZVFWFLSA-N 321.380 3.265 10 1 DGCF COc1cc(/C=C/c2nc3ccc(F)cc3[nH]2)cc(O)c1O 587786766 WTTVVXJYMCWYHR-GORDUTHDSA-N 300.289 3.292 10 1 DGCF O=C1c2ccccc2-c2nnc(-c3cccc([N+](=O)[O-])c3)cc21 13781203 YVJNUKASPHWWHN-UHFFFAOYSA-N 303.277 3.263 10 1 DGCF O=[N+]([O-])c1ccc(/C=C/c2ccc(O)c(O)c2)c([N+](=O)[O-])c1 28823011 CMSLCGLQXFESDT-HNQUOIGGSA-N 302.242 3.085 10 1 DGCF COc1cc(/C=C/c2nc3c(Cl)ccnc3[nH]2)cc(O)c1O 587786809 XRPZWADQVNJXJL-NSCUHMNNSA-N 317.732 3.202 10 1 DGCF Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccccn1 103225977 BMKAFHMHQCRGOR-UHFFFAOYSA-N 307.401 3.474 10 1 DGCF Oc1ccc(/C=C\c2c(O)c(O)c3c(c2O)CCCC3)cc1O 238788732 IIXHQGSINFQLRR-ALCCZGGFSA-N 314.337 3.264 10 1 DGCF CCCc1c(O)ccc([C@]2(C)NCCc3ccc(O)cc32)c1O 963328696 HKZHYXXITJLANK-IBGZPJMESA-N 313.397 3.165 10 1 DGCF CCOC(=O)NC(=O)/C(N=Nc1cc(C)cc(C)c1)=C(\C)O 1779851165 YEGABEVZPGFACP-NJAHKZCLSA-N 305.334 3.449 10 1 DGCF CCCN1Cc2ccccc2[C@H]2c3cc(O)c(O)cc3OC[C@H]21 253686687 ZFTCHNBVJNLSJT-BEFAXECRSA-N 311.381 3.216 10 1 DGCF O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(O)c(O)c(Cl)c1 27982000 YLRRYFLYJYRKJG-UHFFFAOYSA-N 321.804 3.450 10 1 DGCF COc1cc(/C=C/c2nc3cc(F)cc(F)c3[nH]2)cc(O)c1O 587787090 ZIGFQGGLXBHGCL-NSCUHMNNSA-N 318.279 3.431 10 1 DGCF O=[N+]([O-])c1ccc(/N=N\[CH-]c2ccc(O)c(O)c2)c([N+](=O)[O-])c1 169721409 UMBARPWPMQWDRG-PFONDFGASA-N 317.237 3.208 10 1 DGCF Cc1c(F)ccc2c1[C@](c1cnoc1)(c1ccccc1O)NCC2 962141065 ATEGXQXBALDIGO-IBGZPJMESA-N 324.355 3.265 10 1 DGCF O=C(/N=N/C(=O)Nc1ccc(F)cc1)NCc1cccnc1 103259015 BJIFRJUDHPKSPQ-FMQUCBEESA-N 301.281 3.115 10 1 DGCF Cc1ccc(O)c(O)c1CC[C@@H]1C(=O)CC[C@]2(C)[C@@H](O)CC[C@@H]12 169637765 XRMKFJVUFYGENU-IPQUUHLSSA-N 318.413 3.095 10 1 DGCF in-vitro O=C1O[C@@H](O)c2cc(O)c(O)c3c(-c4ccccc4)ccc1c23 13341377 XVQFQCUBHASROK-GOSISDBHSA-N 308.289 3.079 10 1 DGCF biogenic Cc1cc(O)c2c(c1)C(=O)C(=O)c1c-2cc2cccc(O)c2c1O 238732640 ORAVRCCVQYHDGV-UHFFFAOYSA-N 320.300 3.311 10 1 DGCF O=C1NC(=S)S/C1=C\c1csc(-c2ccc(O)cc2)n1 1772599481 FWMKXTNJHMSCRL-YHYXMXQVSA-N 320.420 3.005 10 1 DGCF CC[C@]1(c2cc(F)ccc2O)NCCc2c1c(C(C)C)nn2C 962915121 FVPFTDBRZMVQSH-GOSISDBHSA-N 317.408 3.188 10 1 DGCF CCCN1Cc2ccccc2[C@H]2c3cc(O)c(O)cc3OC[C@@H]21 36089506 ZFTCHNBVJNLSJT-KXBFYZLASA-N 311.381 3.216 10 1 DGCF COc1cc(OC)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2 14728012 OQHDHVCMAOKOKY-HNNXBMFYSA-N 302.326 3.181 10 1 DGCF biogenic,in-vitro COc1cc2c(cc1O)[C@@H]1Cc3cccc(O)c3[C@@H](C)N1CC2 32298011 KORRMVPBTCIUPT-ABAIWWIYSA-N 311.381 3.323 10 1 DGCF Cc1c(O)c(O)c(Cl)c2c1[C@@H](c1ccc(O)cc1)CNCC2 26391309 BMWFAUXRNBTPNL-CYBMUJFWSA-N 319.788 3.043 10 1 DGCF CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)c(O)c3)ccc12 49037614 WTEGNIQOIXBABJ-UHFFFAOYSA-N 311.341 3.380 10 1 DGCF O=C(O)CCc1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12 1857769993 UJUXUYKMKVZWST-UHFFFAOYSA-N 314.293 3.234 10 1 DGCF COc1cc2c(cc1O)C=C[N+]1(C)c3cc4c(cc3C[C@@H]21)OCO4 238783860 MQIVMYJPBSWZSU-OOJLDXBWSA-O 324.356 3.348 10 1 DGCF C[C@@H](Nc1ccccc1C(=O)c1ccc(Cl)cc1)C(=O)O 53044892 BQLLNHMCIPEENK-SNVBAGLBSA-N 303.745 3.456 10 1 DGCF COc1cc(OC)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)CC2 14728013 OQHDHVCMAOKOKY-OAHLLOKOSA-N 302.326 3.181 10 1 DGCF biogenic CCCN1Cc2ccccc2[C@@H]2c3cc(O)c(O)cc3OC[C@@H]21 36089508 ZFTCHNBVJNLSJT-HNAYVOBHSA-N 311.381 3.216 10 1 DGCF CCc1cc([C@@H]2CC(=O)N2c2ccc(OC)cc2)c(O)cc1O 72114483 XFUKTUJTJFMDKB-HNNXBMFYSA-N 313.353 3.147 10 1 DGCF C/C=C(\C(=O)O)[C@@H](NCc1ccc(N)cc1)C1CCCCC1 96283444 GMNMCZLPFOHBOV-BAJPSIBSSA-N 302.418 3.338 10 1 DGCF COC(=O)/C=C/c1ccc(NCc2cccc(OC)c2O)cc1 653899411 VZWTXMQUSBBSQD-DHZHZOJOSA-N 313.353 3.199 10 1 DGCF C[C@@H](F)[C@H](N)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587126086 VRKGMOPHBXZRDR-PSLIRLAXSA-N 300.337 3.295 10 1 DGCF CCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21 6166 OXIMNPYYZPJDBV-SUMWQHHRSA-N 301.411 3.272 10 1 DGCF O=C1C[C@H](c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)CN1 20862869 DZOQDMWAZUHIFK-HNNXBMFYSA-N 303.365 3.347 10 1 DGCF O=C(N=Nc1c(O)[nH]c2ccccc12)c1n[nH]c2c1CCCC2 617960066 NIYOUMBJZHBWQQ-UHFFFAOYSA-N 309.329 3.400 10 1 DGCF O=C1NC(=S)S/C1=C\c1csc(-c2cccc(O)c2)n1 1772642200 ZIMMXFKWPBUXQC-YHYXMXQVSA-N 320.420 3.005 10 1 DGCF CC(=O)N1N=C(c2c(O)cccc2O)C[C@@H]1c1cccc(C)c1 34161931 QEVNXDJBQMCVRY-OAHLLOKOSA-N 310.353 3.104 10 1 DGCF O=Cc1cc2c(s1)C(=O)c1c(Br)cccc1C2=O 653700300 USYAHTMDTQZHJV-UHFFFAOYSA-N 321.151 3.099 10 1 DGCF CCCCc1ccnc2c1C(=O)c1sc([N+](=O)[O-])cc1C2=O 1857644226 ZHOZGPHSRUEVLO-UHFFFAOYSA-N 316.338 3.169 10 1 DGCF O=C(c1ccco1)[C@@H]1CC(c2c(O)ccc3ccccc23)=NN1 6584069 CITTZBMKJZEOJE-AWEZNQCLSA-N 306.321 3.087 10 1 DGCF C[C@H]1CCCN(CCCn2c3c(c4ccccc42)CCNC3)C1 1857616295 PPJQXGAPLYXORI-INIZCTEOSA-N 311.473 3.409 10 1 DGCF CN(C)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12 5845152 VFPXGZCZMBPZJD-UHFFFAOYSA-N 310.357 3.270 10 1 DGCF O=C(C(=O)c1c[nH]c2ccc(O)cc12)c1c[nH]c2ccc(O)cc12 14514781 URWBQCGXPJSAQI-UHFFFAOYSA-N 320.304 3.126 10 1 DGCF biogenic O=C(CCN1CCCCC1)N=Nc1c(O)[nH]c2ccccc12 253989146 XIKNWFBGGMUHCM-UHFFFAOYSA-N 300.362 3.360 10 1 DGCF COc1cc(O)c2c(c1C)C(=O)N1c3ccc(C)cc3CO[C@@H]21 28951052 SNGUCKISBOUKRX-SFHVURJKSA-N 311.337 3.207 10 1 DGCF COC(=O)c1ccc2nc(CCCCCCN=[N+]=[N-])[nH]c2n1 587260243 OFVRQTXUUHKKIZ-UHFFFAOYSA-N 302.338 3.158 10 1 DGCF CC(C)c1ccc(NS(=O)(=O)c2cccc3nonc23)cc1 212866 CTJWEQHCIARMAL-UHFFFAOYSA-N 317.370 3.147 10 1 DGCF CCSc1ncccc1C(=O)NCc1ccc(N(C)C)cc1 39263727 IEXCKIQNGGIWEZ-UHFFFAOYSA-N 315.442 3.190 10 1 DGCF CCCCc1cc(O)c2c(c1)OC(C)(C)C[C@H]2NC[C@H](C)O 26716242 CCCDQSQBTJZLPO-GXTWGEPZSA-N 307.434 3.307 10 1 DGCF O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(O)c(O)c1Cl 27988165 BJQCCOJDOOBFEL-UHFFFAOYSA-N 321.804 3.450 10 1 DGCF CC[C@H]1C(=O)N(CC2CCC2)c2sc3ccccc3[n+]2C1=O 100981611 GSNCNDCTUDOHNI-LBPRGKRZSA-N 315.418 3.002 10 1 DGCF Cc1cc(O)c(C)c2c1Oc1c(O)c(O)cc(C)c1C(=O)O2 2356800418 QAZHNKQOMOXPME-UHFFFAOYSA-N 302.282 3.054 10 1 DGCF CC(C)c1nn(C)c2c1[C@@H](c1ccc3c(c1)CCCN3C)NCC2 962919579 LFVFXHQOCJMFNX-HXUWFJFHSA-N 324.472 3.161 10 1 DGCF C[C@H](Cc1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1)N(C)C 587190287 HDAUVLGGHXZGSC-GFCCVEGCSA-N 310.401 3.430 10 1 DGCF Clc1ccnc2[nH]c(-c3ccc(N4CCNCC4)cc3)cc12 1772609325 FJQBSGFTULZRMG-UHFFFAOYSA-N 312.804 3.293 10 1 DGCF COc1cc2c(cc1O)C=C[N@@+]1(C)c3cc4c(cc3C[C@H]21)OCO4 2356314463 MQIVMYJPBSWZSU-QRWLVFNGSA-O 324.356 3.348 10 1 DGCF CC1=NN(c2ccccc2C(=O)O)C(=O)[C@@H]1/N=N\c1ccccc1 38144625 OGFXKWDLRDEHMI-RAJOGRCSSA-N 322.324 3.260 10 1 DGCF COc1cc2c(cc1O)[C@@H]1Cc3cc4c(cc3[N+]1(C)C=C2)OCO4 238748332 HQLPILLIZJERAI-OOJLDXBWSA-O 324.356 3.348 10 1 DGCF CN(CCO)c1ccc(-c2nc3c(F)cc(Cl)cc3[nH]2)cc1 587193235 VPVZMPDVIIJZQR-UHFFFAOYSA-N 319.767 3.451 10 1 DGCF Cc1cc2c(n1-c1cc(O)cc(C(=O)O)c1)CC(C)(C)CC2=O 587927569 WVXUOCSDJIISFF-UHFFFAOYSA-N 313.353 3.345 10 1 DGCF O=C(c1ccco1)[C@H]1CC(c2c(O)ccc3ccccc23)=NN1 5838528 CITTZBMKJZEOJE-CQSZACIVSA-N 306.321 3.087 10 1 DGCF Oc1ccc(CCc2cccc(Br)c2)c(O)c1O 64447268 JPMAIQTYHBSOOU-UHFFFAOYSA-N 309.159 3.351 10 1 DGCF O=[S@](/C=C/c1ccc(O)c(O)c1)CCCc1ccccc1 169337034 RSGRALUGUPVZEX-ACUNGTFPSA-N 302.395 3.450 10 1 DGCF Cc1ccc(SCC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1 13585707 DDUICNHZCITDEI-UHFFFAOYSA-N 319.338 3.289 10 1 DGCF Nc1ccc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc1 103254208 WXANPFDWHXEMGN-UHFFFAOYSA-N 302.333 3.218 10 1 DGCF Cc1cc(C)n(CCC(=O)N=Nc2c(O)[nH]c3ccccc23)n1 253979579 ZZEXLYXEEOIIRN-UHFFFAOYSA-N 311.345 3.387 10 1 DGCF CN(C)c1ccc(C=C(C(N)=O)c2nc3ccccc3s2)cc1 2356384586 MEYAXXGRXLKXGZ-UHFFFAOYSA-N 323.421 3.388 10 1 DGCF COc1cc2c(cc1O)[C@H]1Cc3cccc(O)c3[C@@H](C)N1CC2 14590238 KORRMVPBTCIUPT-IAQYHMDHSA-N 311.381 3.323 10 1 DGCF biogenic CN1CCc2c(cc(O)c(O)c2Cl)[C@H](c2ccc(O)cc2)C1 26396285 IRCCNHZTYVNMQW-AWEZNQCLSA-N 319.788 3.077 10 1 DGCF CC(=O)O[C@H](C)c1cc2c(s1)C(=O)c1sccc1C2=O 6494360 LFJAPIMLXGZSSZ-ZCFIWIBFSA-N 306.364 3.209 10 1 DGCF O=c1cc2c3cc(O)c(O)c4cccc(c5cccc(c1=O)c52)c43 13650835 UFXQROVCXGECNP-UHFFFAOYSA-N 314.296 3.307 10 1 DGCF CCNC(=O)CCc1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587231582 YSWKPPPDPMYZJA-UHFFFAOYSA-N 324.384 3.006 10 1 DGCF CCOC(=O)/N=N/c1c2nc3nonc3[nH]c-2c2ccccc12 13571863 JNLRENDMTQKEQK-ISLYRVAYSA-N 310.273 3.444 10 1 DGCF O=c1ccc2ccc(O)c(CN3CCc4ccccc4C3)c2o1 29062491 RNNOXRHIPHLBSA-UHFFFAOYSA-N 307.349 3.057 10 1 DGCF O=C(O)/C=C\c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12 95919068 KSKIGSUQYGWNAK-UTCJRWHESA-N 312.277 3.314 10 1 DGCF biogenic,in-vitro O=C1c2ccccc2C(=O)c2[nH]c(-c3cc4ccccc4[nH]3)nc21 1857652789 DLKYZFPGASBEFY-UHFFFAOYSA-N 313.316 3.333 10 1 DGCF CC[C@@]1(c2ccccc2O)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963033835 VJPBTPXAGMZJAM-RBZFPXEDSA-N 322.408 3.099 10 1 DGCF CC=C1C[N@@+]2(C)[C@H]3C[C@H]1[C@@H](CO)[C@H]2Cc1c3n(C)c2ccccc12 2356481366 NQYKYRWKFOXENE-HLMBCFDJSA-N 323.460 3.179 10 1 DGCF CN1c2ccccc2C(=O)N2CCc3[nH]c4ccccc4c3[C@H]21 238788980 HMXRXBIGGYUEAX-SFHVURJKSA-N 303.365 3.315 10 1 DGCF CC(C)(O)CCc1c(O)cc(CCc2ccccc2)c(O)c1O 14649941 QYSKOSVORTYOIS-UHFFFAOYSA-N 316.397 3.292 10 1 DGCF biogenic,in-vitro COCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 95584234 BKWQKKMXDYBDDC-UHFFFAOYSA-N 319.360 3.249 10 1 DGCF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C(=O)C(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O 169684391 KAKNTKKZIIXYAX-WSABGLJCSA-N 304.430 3.138 10 1 DGCF O=C1c2ccccc2C(=O)C1C1=N[C@@H]2c3ccccc3O[C@H]2S1 1857576059 ZPIPRZGWVKZFAV-KDOFPFPSSA-N 321.357 3.287 10 1 DGCF CC=C1C[N@@+]2([O-])[C@H]3C[C@H]1[C@@H](CO)[C@H]2Cc1c3n(C)c2ccccc12 2356733874 CQMOEYFWKJCJNR-KFYOCGBTSA-N 324.424 3.047 10 1 DGCF CC(C)CN1C(=O)[C@@H](C(C)C)C(=O)[n+]2c1sc1ccccc12 100972792 PBDAWHRKHPDWJG-CQSZACIVSA-N 317.434 3.104 10 1 DGCF CCc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1ccc(O)c(O)c1 71295241 AKDFDNPWZFGSHU-GOSISDBHSA-N 308.381 3.377 10 1 DGCF Cc1ccc2c(c1)SC(C(=O)N1CCOCC1)=C(C(C)C)N2 103220024 DSWXJHHJWQWRMY-UHFFFAOYSA-N 318.442 3.239 10 1 DGCF COc1cc(/C=C/c2nc3ccc(F)c(F)c3[nH]2)cc(O)c1O 587786786 XEMHENTWGMNVIK-GORDUTHDSA-N 318.279 3.431 10 1 DGCF CN(C)C(=O)N(Cc1ccco1)Cc1cc(Cl)ccc1O 40406192 VVTINSWCIFRPIK-UHFFFAOYSA-N 308.765 3.322 10 1 DGCF CN(C)c1ccc([C@@H]2CC(=O)c3cc4c(cc3N2)OCO4)cc1 957718932 ATYXECQXBZUDDM-AWEZNQCLSA-N 310.353 3.221 10 1 DGCF Oc1ccc2c(c1O)CN1C=CC3=C(CC4=C(C3)OCO4)C1=C2 58632442 LCTIMSLMTIKISI-UHFFFAOYSA-N 309.321 3.088 10 1 DGCF in-vitro COc1c(O)c(O)cc(-c2ccc(O)cc2)c1CCC(C)(C)O 238788943 QCNKADWRKIIXCE-UHFFFAOYSA-N 318.369 3.183 10 1 DGCF Cc1ccc(-n2c(C)nc3c2C(=O)c2ccccc2C3=O)cc1 381324 BMTYBFYNUDRXSH-UHFFFAOYSA-N 302.333 3.265 10 1 DGCF [N-]=[N+]=NCCCCCCc1nc2nc(Br)c[nH]c-2n1 587260283 PYWFTNOHSXXMOZ-UHFFFAOYSA-N 324.186 3.480 10 1 DGCF Cc1ccccc1-n1c(C)nc2c1C(=O)c1ccccc1C2=O 381325 ODTYWKNSOSCADS-UHFFFAOYSA-N 302.333 3.265 10 1 DGCF CN(CCO)c1ccc(-c2nc3nc(C(C)(C)C)ccc3[nH]2)cc1 587192850 GTXCVIRRWRYHMV-UHFFFAOYSA-N 324.428 3.351 10 1 DGCF Cc1oc(C(=O)O)cc1COc1ccc(-c2csnn2)cc1 169343487 KXTISFZVPDQPAL-UHFFFAOYSA-N 316.338 3.384 10 1 DGCF Cc1c(O)c(O)c(Cl)c2c1CCNC[C@@H]2c1ccc(O)cc1 26395211 JVDPSDGXOXHYCL-CYBMUJFWSA-N 319.788 3.043 10 1 DGCF O=c1[nH]c2cc(Cl)ccc2n1Cc1cc(Cl)ccc1O 29394309 ZXOCFUNLQYXOMO-UHFFFAOYSA-N 309.152 3.390 10 1 DGCF Oc1ccc(-c2nnc(Cc3cc4ccccc4[nH]3)o2)cc1O 1911586544 XCDZSIQSEADCEO-UHFFFAOYSA-N 307.309 3.220 10 1 DGCF Cc1onc(C(=O)O)c1[C@H](C)/N=N\c1ccc([N+](=O)[O-])cc1 169727563 CTRBHHSSBVLFGB-YLKVRRTASA-N 304.262 3.434 10 1 DGCF CN1c2ccsc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21 474606129 HKSQJNFWSLZPPN-INIZCTEOSA-N 309.394 3.376 10 1 DGCF Oc1cc2c(cc1O)[C@@H](c1ccccc1Br)NCC2 29125333 NFYSYEFZELDDHK-OAHLLOKOSA-N 320.186 3.095 10 1 DGCF Cc1ccc(Cn2c(C)nc3c2C(=O)c2ccccc2C3=O)cc1 13216564 HFYBQAZYXYTMPV-UHFFFAOYSA-N 316.360 3.324 10 1 DGCF CC(=O)O[C@@H](C)c1cc2c(s1)C(=O)c1sccc1C2=O 1652350 LFJAPIMLXGZSSZ-LURJTMIESA-N 306.364 3.209 10 1 DGCF COc1cc(/C=C\c2nc3cc(Cl)ncc3[nH]2)cc(O)c1O 587785886 PGMXCIXMXBTILA-IHWYPQMZSA-N 317.732 3.202 10 1 DGCF CCc1nc(-c2ccc3c(c2)C(=O)c2ccccc2C3=O)no1 1772583597 VZPKHMZJXZHILR-UHFFFAOYSA-N 304.305 3.074 10 1 DGCF O=C(NC1CCCCC1)c1cc2c(o1)C(=O)c1ccccc1C2=O 1857540214 VSQGCBBMHYQRLB-UHFFFAOYSA-N 323.348 3.118 10 1 DGCF CCCc1c(C)sc2nc(-c3ccc(O)c(O)c3)[nH]c(=O)c12 96907903 LKYBQIJQXYYTCW-UHFFFAOYSA-N 316.382 3.324 10 1 DGCF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(O)c(O)c(Cl)c1)O2 587376825 UEHUISVHIQVCFW-AWEZNQCLSA-N 319.744 3.348 10 1 DGCF O=C(c1cccc(-c2cccc(O)c2)n1)c1cccc(O)c1O 1772610368 SFGZWXPLZZCXQO-UHFFFAOYSA-N 307.305 3.096 10 1 DGCF CN(C)c1ccc(CN2Sc3ccccc3[S@]2=O)cc1 5849242 WTCZLZPKZMIPMC-FQEVSTJZSA-N 304.440 3.298 10 1 DGCF O=[N+]([O-])c1ccc(/C=C/c2cccc(O)c2O)c([N+](=O)[O-])c1 28823012 RILPEYXLEREIHU-SNAWJCMRSA-N 302.242 3.085 10 1 DGCF Cc1nc(-c2ccc3c(c2)NC(=O)CO3)c(-c2ccccc2)[nH]1 82150723 MESMVBGSIYUYGI-UHFFFAOYSA-N 305.337 3.383 10 1 DGCF C[C@]12CC=C3[C@H](CC[C@H]4C(=O)C(=O)CC[C@]34C)[C@@H]1CCC2=O 261150036 OQXXQCDJWWLWTL-KGWKWVOOSA-N 300.398 3.266 10 1 DGCF CC1=NC(=O)[C@@H](/N=N\c2cccc(C(=O)O)c2)N1c1ccccc1 102746764 QRAKVWRIBCUSQM-DNTCVELPSA-N 322.324 3.260 10 1 DGCF O=C1c2ccccc2C(=O)c2c1cc(Cl)c1nsnc21 169397838 RSYUBRJCZLIETO-UHFFFAOYSA-N 300.726 3.120 10 1 DGCF O=c1[nH]c2cc(C(F)(F)F)ccc2n1Cc1ccccc1O 29397740 FMHWEAXCOWMXSA-UHFFFAOYSA-N 308.259 3.102 10 1 DGCF CN(C)c1ccc(-c2cc(=O)c3c(F)cc(O)c(O)c3o2)cc1 103031142 CTICYRQLUBBVSD-UHFFFAOYSA-N 315.300 3.076 10 1 DGCF Nc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccccc1[N+](=O)[O-] 169325753 LLVFONBLAPHSSW-ISLYRVAYSA-N 324.300 3.071 10 1 DGCF CC(C)c1nn(C)c2c1[C@H](c1cccc(Cl)c1O)NCC2 962916727 DPMXMKZXDKESJQ-HNNXBMFYSA-N 305.809 3.138 10 1 DGCF COc1cc2c(cc1OC)[C@H]1Cc3cccc(O)c3CN1CC2 14586287 XKNMIHNJUPYBAQ-MRXNPFEDSA-N 311.381 3.065 10 1 DGCF biogenic [N-]=[N+]=NCCCCCCc1nc2cc3c(cc2[nH]1)OCC(=O)N3 587259269 BIEULTBLIVRXBD-UHFFFAOYSA-N 314.349 3.307 10 1 DGCF COc1cc(/C=C/c2nc3cc4cn[nH]c4cc3[nH]2)cc(O)c1O 587786968 YZYWUPLRFXVCLN-NSCUHMNNSA-N 322.324 3.029 10 1 DGCF CC(C)(O)C=Cc1c(O)cc(CCc2ccccc2)c(O)c1O 2356596895 VDFLDHHNEJWHCI-UHFFFAOYSA-N 314.381 3.373 10 1 DGCF CN1CCc2cc(O)c(O)c3c2c(cn3-c2ccc(F)cc2)C1 28021513 IISOLZDJGFCWCP-UHFFFAOYSA-N 312.344 3.169 10 1 DGCF Cc1c(-c2ccc(O)c(O)c2)[nH]c2ccc(OCCCO)cc12 169348617 OEYIYRQNJWLEJP-UHFFFAOYSA-N 313.353 3.316 10 1 DGCF Nc1nn2c(O)c3c(nc2c1N=Nc1ccccc1)CCCC3 253531944 PARAOCMJPYLXNH-UHFFFAOYSA-N 308.345 3.311 10 1 DGCF CC[C@]1(c2c(O)cc(O)cc2O)NCCc2ccc(F)c(C)c21 962146535 ONCBLQMZGFVVIO-SFHVURJKSA-N 317.360 3.050 10 1 DGCF O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc2ccccc12 45301697 GWAIVUYPBJLEOZ-UHFFFAOYSA-N 319.316 3.047 10 1 DGCF COc1ccc2nc(/C=C/c3cc(O)c(O)c(OC)c3)[nH]c2c1 587785629 OIPUGQGQQDINTE-ZZXKWVIFSA-N 312.325 3.162 10 1 DGCF C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C(=O)C(=O)CC[C@@]43C)[C@H]1CCC2=O 888075849 ZMEULISFKSVRLQ-HQKBAUKXSA-N 302.414 3.346 10 1 DGCF Cc1ccc(O)c(O)c1CC[C@@H]1C(=O)CC[C@]2(C)[C@H](O)CC[C@H]12 2356343991 XRMKFJVUFYGENU-CHWQCYJSSA-N 318.413 3.095 10 1 DGCF Oc1ccc2nc(Cc3ccccc3)[nH]c2c1CN1CCCC1 84614710 NRKCOBGJIYBHGV-UHFFFAOYSA-N 307.397 3.455 10 1 DGCF COc1ccccc1[C@H]1CC(c2ccc(O)cc2)=NN1C(C)=O 13560426 VYYPQTOHWMMVHV-QGZVFWFLSA-N 310.353 3.098 10 1 DGCF C[C@H](F)[C@H](N)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587126088 VRKGMOPHBXZRDR-VFZGTOFNSA-N 300.337 3.295 10 1 DGCF COc1ccc(C[C@@H]2c3cc(O)c(O)cc3CC[N+]2(C)C)cc1 14439263 UAOLMHSNXUCGLE-QGZVFWFLSA-O 314.405 3.023 10 1 DGCF N=C(N)c1ccc(OCCCCCOc2ccc(N)cc2)cc1 40955514 HQVVKFSXNIDTGJ-UHFFFAOYSA-N 313.401 3.181 10 1 DGCF Cc1cc(C)cc(Cn2cc(C(=O)C(=O)c3ccccc3)nn2)c1 96932352 IMYQIIIIIJMDGG-UHFFFAOYSA-N 319.364 3.009 10 1 DGCF CN(CCO)c1ccc(-c2nc3c(cnc4ccccc43)[nH]2)cc1 587193301 XUNFNHXOAAMEKB-UHFFFAOYSA-N 318.380 3.207 10 1 DGCF COc1ccc(F)cc1[C@H]1C[C@@H]1CNCc1ccccc1O 1772577160 WDUOOTDZGDHARB-HIFRSBDPSA-N 301.361 3.433 10 1 DGCF CCC(=O)N1N=C(C)C[C@@H]1c1cc(Br)ccc1O 653718522 UTYKKZIVEPCELT-LLVKDONJSA-N 311.179 3.214 10 1 DGCF Cc1cccc(N2C(=O)CS[C@@H]2c2ccc(N(C)C)cc2)n1 40421812 ICPKWHMLZNJYKV-QGZVFWFLSA-N 313.426 3.235 10 1 DGCF Cc1cc2cc3c(cc2n1C)CCN3C(=O)Nc1cccnc1 13760588 CQJPEGFBIWGAGS-UHFFFAOYSA-N 306.369 3.476 10 1 DGCF O=[N+]([O-])c1cc(-c2ccnc(-c3ccccc3)n2)cc(O)c1O 49070080 ZMXNVSHUYZXMST-UHFFFAOYSA-N 309.281 3.130 10 1 DGCF CCN(CC)CCNc1cccc2c1C(=O)c1ccccc1C2=O 5139330 NMTZJJDJFHSGFN-UHFFFAOYSA-N 322.408 3.216 10 1 DGCF CCn1c(=O)c2cn[nH]c2c2ccc(-c3cnc(F)c(C)c3)cc21 205102511 XCXFYROMWACVIL-UHFFFAOYSA-N 322.343 3.407 10 1 DGCF O=C1c2ccccc2C(=O)c2c1ccc1nc(CC3CC3)[nH]c21 587960755 BIBNYEHRCCMCEC-UHFFFAOYSA-N 302.333 3.291 10 1 DGCF COc1c(O)cccc1/C=C/Cc1ccc(O)c(O)c1OC 15113862 IRNONXCWJSLSGV-HWKANZROSA-N 302.326 3.077 10 1 DGCF COc1ccc(/N=N/c2ccc(S(=O)(=O)N(C)C)cc2)cc1 89454905 QXIVUHMGIDFVAV-WUKNDPDISA-N 319.386 3.361 10 1 DGCF O=C1/C(=C/c2ccco2)SC(=S)N1Cc1ccncc1 169327338 ONLMBFRPDSDOGB-WQLSENKSSA-N 302.380 3.076 10 1 DGCF Cc1ccccc1[C@H]1CNCCc2c1cc(O)c(O)c2Cl 27106322 HXZMFUWALAULEQ-CQSZACIVSA-N 303.789 3.337 10 1 DGCF CC[C@H](C)Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1 45371893 WUIDPYLIBFVBIQ-YFKPBYRVSA-N 317.421 3.264 10 1 DGCF O=C(Cc1ccc(Cl)cc1)c1cc(O)c(O)c([N+](=O)[O-])c1 27755722 ZFRHGPDWSJHMIM-UHFFFAOYSA-N 307.689 3.085 10 1 DGCF NCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12 84710186 QEFDJSQPCJDDAJ-UHFFFAOYSA-N 310.357 3.447 10 1 DGCF Cc1cc(=O)oc2cc(NC(=O)CCc3ccc(N)cc3)ccc12 1772583671 BUDKLZIEGXBXGK-UHFFFAOYSA-N 322.364 3.255 10 1 DGCF Nc1ccc(CN=c2[nH]c(C(F)(F)F)nc3ccccc23)cc1 1857595720 JUFUXOGNZDPQIO-UHFFFAOYSA-N 318.302 3.265 10 1 DGCF CCN(CC)/[N+]([O-])=N\Oc1ccc([N+](=O)[O-])cc1C(F)(F)F 40763304 ZGSBKHBMCGCFDL-OBGWFSINSA-N 322.243 3.127 10 1 DGCF CC(C)c1nn(C)c2c1[C@@H](c1cccc(Cl)c1O)NCC2 962916728 DPMXMKZXDKESJQ-OAHLLOKOSA-N 305.809 3.138 10 1 DGCF CCN(C)C(=O)Oc1cccc(CNCc2ccccc2O)c1 1857600399 MXAOEHRWRLAQAZ-UHFFFAOYSA-N 314.385 3.133 10 1 DGCF CC[N+](C)(CC)Cc1cc(/N=c2\ccn(C)c(C)c2)ccc1O 43063193 XZLCAPXYBZECRX-CZIZESTLSA-O 314.453 3.258 10 1 DGCF Cn1c2c(O)c(O)ccc2c(=O)c2ccc3c(c21)C=CC(C)(C)O3 2356404588 RRCSJRKJEPHOBW-UHFFFAOYSA-N 323.348 3.287 10 1 DGCF CN(C)c1ccc(O)c(CNc2cccc3ccc(CO)nc23)c1 206033765 BIFKRSZXAVFAJO-UHFFFAOYSA-N 323.396 3.111 10 1 DGCF CC1=NC(=O)[C@@H](/N=N\c2ccccc2C(=O)O)N1c1ccccc1 102567817 HJTDGVIUYDRAOX-DNTCVELPSA-N 322.324 3.260 10 1 DGCF O=c1cc(-c2ccc(O)c(O)c2)oc2cc(Cl)cc(O)c12 584905423 OYAMKEPRYMXRQW-UHFFFAOYSA-N 304.685 3.230 10 1 DGCF in-vitro CCCCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](C(=O)O)N2 4124116 VDXRBMQGNOBXBK-WOSRLPQWSA-N 315.369 3.182 10 1 DGCF O=S(=O)(/C=C/c1ccc(O)c(O)c1)CCC1CCCCC1 1857569649 SYJAFBYTVLKWKC-PKNBQFBNSA-N 310.415 3.454 10 1 DGCF Cc1c(OCC(=O)O)cc2c(c1Cl)C(=O)C1(CCCC1)C2=O 27894569 UBRLHDZYKAPVRP-UHFFFAOYSA-N 322.744 3.051 10 1 DGCF CN(C)Cc1c(O)ccc(-c2cc3c4c(cccc4n2)CC3)c1O 587212331 GDQKTXJRZUGQPC-UHFFFAOYSA-N 320.392 3.473 10 1 DGCF O=[N+]([O-])c1ccc(/N=N\[CH-]c2cccc(O)c2O)c([N+](=O)[O-])c1 169721408 PMMXOCKCZGLEES-PFONDFGASA-N 317.237 3.208 10 1 DGCF CC(C)(O)CCc1c(CCc2ccccc2)cc(O)c(O)c1O 2356784012 MXHQUNFQIBEKCQ-UHFFFAOYSA-N 316.397 3.292 10 1 DGCF O=[N+]([O-])c1cc(CNCc2ccccc2)c(O)c2ncccc12 95593725 AEQBXEJCRVPCBH-UHFFFAOYSA-N 309.325 3.138 10 1 DGCF CN(CCO)c1ccc(-c2nc3cc(F)c(Cl)cc3[nH]2)cc1 587193012 PDCKGVKEGWQPLH-UHFFFAOYSA-N 319.767 3.451 10 1 DGCF CCCC(=O)c1c(C)cc2c(c1O)C(=O)c1c(O)cccc1C2=O 238741993 KOVQGNIJFMOWIF-UHFFFAOYSA-N 324.332 3.164 10 1 DGCF CN1c2ccsc2C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]21 474606151 HKSQJNFWSLZPPN-MRXNPFEDSA-N 309.394 3.376 10 1 DGCF CC1=NN(C(=O)CN(C(C)C)C(C)C)[C@@H](c2ccccc2O)C1 653729220 IBEXBECLCLYGRJ-MRXNPFEDSA-N 317.433 3.160 10 1 DGCF c1ccc(CN2CCCc3cc(N4CCOCC4)ccc3C2)cc1 1857630757 NPCZXDLYWNNYFY-UHFFFAOYSA-N 322.452 3.472 10 1 DGCF COc1cc2c(cc1O)[C@H]1Cc3cccc(O)c3[C@H](C)N1CC2 14590237 KORRMVPBTCIUPT-XHDPSFHLSA-N 311.381 3.323 10 1 DGCF biogenic Cc1c(F)ccc2c1[C@@](c1cnoc1)(c1ccccc1O)NCC2 962141071 ATEGXQXBALDIGO-LJQANCHMSA-N 324.355 3.265 10 1 DGCF COc1cc(/C=C\c2nc3cc(F)c(F)cc3[nH]2)cc(O)c1O 587785461 MDZUELALJDSZKD-IHWYPQMZSA-N 318.279 3.431 10 1 DGCF Oc1ccc2c(c1O)C[C@H](C1CCCCC1)O[C@H]2CNC1CC1 26576882 JMLFTEUVKWTNSN-MSOLQXFVSA-N 317.429 3.413 10 1 DGCF COc1cc(O)c2c(c1C)C(=O)N1c3ccc(C)cc3CO[C@H]21 28951054 SNGUCKISBOUKRX-GOSISDBHSA-N 311.337 3.207 10 1 DGCF CCCC[C@@H]1CN(c2cc(OC)c(OC)c(OC)c2)CC[C@H]1N 28821816 NOBFIONRQAMSPU-UKRRQHHQSA-N 322.449 3.056 10 1 DGCF COc1ccc2c(c1OC)[C@@H](c1ccccc1O)N(C)[C@@H](C)C2 962618069 BKAHUKHQIFEGQI-KPZWWZAWSA-N 313.397 3.375 10 1 DGCF CC(=O)N1N=C(c2c(O)cccc2O)C[C@H]1c1cccc(C)c1 34161929 QEVNXDJBQMCVRY-HNNXBMFYSA-N 310.353 3.104 10 1 DGCF c1cncc(CN2CCN(c3ccc(-c4ncco4)cc3)CC2)c1 95588341 WLPBPBHGIOOFNC-UHFFFAOYSA-N 320.396 3.059 10 1 DGCF O=C(OCc1ccco1)c1cc2c(o1)C(=O)c1ccccc1C2=O 95552676 HERGGBQMTRQUGC-UHFFFAOYSA-N 322.272 3.005 10 1 DGCF CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1C2=O 299832092 RLDPRXRFVRHHGS-UHFFFAOYSA-N 317.344 3.187 10 1 DGCF CCCc1c(O)ccc2c1O[C@H](c1ccc(O)c(O)c1)CC2=O 587478335 ANASKLGFSRSCRI-KRWDZBQOSA-N 314.337 3.462 10 1 DGCF CN(C)CCC=C1c2ccccc2[C@H](O)[C@H](O)c2ccccc21 299853374 JJJZKUKLTQMBSL-BGYRXZFFSA-N 309.409 3.150 10 1 DGCF CCN(C)C(=O)Oc1cccc(NCc2ccccc2O)c1 1857551241 NRFLRRQJAAXMSQ-UHFFFAOYSA-N 300.358 3.455 10 1 DGCF CCn1c(O)c(N=NC2=NC(=O)CS2)c2cc(C)ccc21 299813485 WKUSKMFVHNZINY-UHFFFAOYSA-N 302.359 3.388 10 1 DGCF O=C1c2ccccc2C(=O)C1C1=N[C@H]2c3ccccc3O[C@H]2S1 1857576060 ZPIPRZGWVKZFAV-KSSFIOAISA-N 321.357 3.287 10 1 DGCF Cc1ccc2[nH]c(O)c(N=NC(N)=S)c2c1Br 617960093 YHSREZLVKHKMSO-UHFFFAOYSA-N 313.180 3.272 10 1 DGCF Cc1ccnc2c1CCN[C@H]2c1cccc(C(F)(F)F)c1O 963072736 USTFHELCBZBYDU-AWEZNQCLSA-N 308.303 3.350 10 1 DGCF CC(C)c1nn(C)c2c1[C@@H](c1c(O)ccc(F)c1Cl)NCC2 962919057 OQAKZYQXWQRVKH-INIZCTEOSA-N 323.799 3.277 10 1 DGCF O=C(c1cc2c(o1)C(=O)c1ccccc1C2=O)c1cccs1 95555838 OENOPNWVHFILBF-UHFFFAOYSA-N 308.314 3.348 10 1 DGCF CN(CCO)c1ccc(-c2nc3c(ccc4ncccc43)[nH]2)cc1 587193007 OVGSVCHRGMEMBP-UHFFFAOYSA-N 318.380 3.207 10 1 DGCF O=P(O)(O)OCc1ccc(/N=N/c2ccc(CO)cc2)cc1 263621126 VKJQDDQQGBKCEZ-FOCLMDBBSA-N 322.257 3.204 10 1 DGCF in-vitro COc1ccc(F)cc1[C@@H]1C[C@@H]1CNCc1ccccc1O 1772577161 WDUOOTDZGDHARB-UKRRQHHQSA-N 301.361 3.433 10 1 DGCF COc1c2c(cc3c1C(=O)c1ccccc1C3=O)OC(C)(C)OC2 238769920 QRJFBXVJNWKFFM-UHFFFAOYSA-N 324.332 3.116 10 1 DGCF COC(=O)c1ccccc1NC(=O)/C=C/c1ccc(N(C)C)cc1 21356279 TVLBPAGRJMCSPO-JLHYYAGUSA-N 324.380 3.191 10 1 DGCF O=[N+]([O-])c1ccc(/N=N\[CH-]c2ccc(O)cc2O)c([N+](=O)[O-])c1 169721410 UBXRYQKUEUYQAM-PFONDFGASA-N 317.237 3.208 10 1 DGCF Cc1cnc(N2CCCC2)nc1NCc1ccc(N(C)C)cc1 82202709 HKNLFQLSOJZACX-UHFFFAOYSA-N 311.433 3.063 10 1 DGCF Oc1ccc2c(c1O)C[C@@H](C1CCCCC1)O[C@H]2CNC1CC1 13823834 JMLFTEUVKWTNSN-ROUUACIJSA-N 317.429 3.413 10 1 DGCF CC(C)OC(=O)c1ccc(NCc2cc(O)ccc2O)cc1 1646964 OMVBNGOHWAOEKO-UHFFFAOYSA-N 301.342 3.275 10 3 DGCF COC(=O)c1ccc(-n2c(C)ccc2C)c(O[C@H]2CCOC2)c1 587925799 UVGAMYGESZTXFQ-HNNXBMFYSA-N 315.369 3.048 10 1 DGCF COc1cc(/C=C\c2nc3ccc(C(C)=O)cc3[nH]2)cc(O)c1O 587786377 SVAQAXGZXAAOEP-UTCJRWHESA-N 324.336 3.356 10 1 DGCF N=C(N)c1cccc(OCCCCCOc2ccc(N)cc2)c1 169318683 KNSKWZRGTBIMMP-UHFFFAOYSA-N 313.401 3.181 10 1 DGCF O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc(F)cc1 96939382 LKSSBNKQWHOUQV-XBXARRHUSA-N 302.301 3.036 10 1 DGCF COc1ccc2c(c1OC)[C@H](c1ccccc1O)N(C)[C@@H](C)C2 962618077 BKAHUKHQIFEGQI-SGTLLEGYSA-N 313.397 3.375 10 1 DGCF O=C(O)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12 31438973 NEQCPJSGSSBRIH-UHFFFAOYSA-N 311.297 3.183 10 1 DGCF CN1c2ccc(O)cc2C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]21 95557698 HJMRPVURQRIKJZ-GOSISDBHSA-N 319.364 3.020 10 1 DGCF CCc1ccc2c(c1)c(N=NC1=NC(=O)CS1)c(O)n2C 253916492 GCHQNHZOQQRFNX-UHFFFAOYSA-N 302.359 3.159 10 1 DGCF CC[C@]1(c2ccccc2O)NC[C@H]2CC(=O)N(C)c3cccc1c32 963033842 VJPBTPXAGMZJAM-ZUOKHONESA-N 322.408 3.099 10 1 DGCF CC(C)[C@H](Nc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O 17193676 SBFNOHONVXXSTN-INIZCTEOSA-N 310.353 3.148 10 1 DGCF Cc1ccc(O)c(O)c1CC[C@H]1C(=O)CC[C@@]2(C)[C@H]1CC[C@H]2O 263614887 XRMKFJVUFYGENU-AHMDFLBRSA-N 318.413 3.095 10 1 DGCF in-vitro CCCc1c(O)ccc2c1O[C@@H](c1cccc(O)c1O)CC2=O 587478525 BBYUDYXWPVLQIF-MRXNPFEDSA-N 314.337 3.462 10 1 DGCF Oc1c(CNCCCN2CCCC2)cc(Cl)c2cccnc12 1729934 AJFZBMXWPSWTJX-UHFFFAOYSA-N 319.836 3.169 10 1 DGCF O=C(/N=N/C(=O)Nc1ccc(F)cc1F)NCc1cccnc1 103259018 BVHPEJNVUPFFFA-QZQOTICOSA-N 319.271 3.254 10 1 DGCF CS(=O)(=O)c1ccc2nc(CCCCCCN=[N+]=[N-])[nH]c2c1 587260292 QHSDJILTAZXIPV-UHFFFAOYSA-N 321.406 3.380 10 1 DGCF COc1cccc(N=Nc2c(N)nn(-c3ccccc3)c2N)c1 957989190 FDODVKZVJASALY-UHFFFAOYSA-N 308.345 3.461 10 1 DGCF COc1ccc2c(c1)C[C@H]1c3c(ccc(OC)c3O)C[C@@H]2N1C 31841140 BKPCUFNSQZEAFZ-HOTGVXAUSA-N 311.381 3.236 10 1 DGCF CN1CCc2cc(O)c(O)c(Sc3ccccc3)c2CC1 5966809 XWXULQBTDLGTNR-UHFFFAOYSA-N 301.411 3.279 10 1 DGCF CCn1c(-c2ccc(F)cc2)nc2c1C(=O)c1ccccc1C2=O 13215845 UXJSDMUHBMWJSS-UHFFFAOYSA-N 320.323 3.485 10 1 DGCF NCCN(C(=O)c1ccc(Cl)cc1Cl)c1ccc(N)cc1 1772601818 DNWUGZBMGXAWJA-UHFFFAOYSA-N 324.211 3.181 10 1 DGCF CC(C)COC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)O)N2 4139590 OGONIROXPIPVDK-HEHGZKQESA-N 315.369 3.038 10 1 DGCF CCCCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](C(=O)O)N2 15276238 VDXRBMQGNOBXBK-ZENOOKHLSA-N 315.369 3.182 10 1 DGCF C[C@@H]([C@H]1CCc2ccccc21)N1Cc2ccc(O)c(O)c2C1=O 45317128 OMKPWUYWQPHEQL-SMDDNHRTSA-N 309.365 3.172 10 1 DGCF C[C@@H](Nc1ccc(Cl)cc1C(=O)c1ccccc1)C(=O)O 28759990 YRSMZWUVBYKNMV-SNVBAGLBSA-N 303.745 3.456 10 1 DGCF CCc1nc(-c2cc3c(s2)C(=O)c2ccccc2C3=O)no1 1772642822 LIVAPRAYHOKXTO-UHFFFAOYSA-N 310.334 3.136 10 1 DGCF C[C@H](Nc1ccccc1C(=O)c1ccc(Cl)cc1)C(=O)O 53044890 BQLLNHMCIPEENK-JTQLQIEISA-N 303.745 3.456 10 1 DGCF COc1cc2c(cc1O)[C@@H]1Cc3cc4c(cc3[N@@+]1(C)C=C2)OCO4 2356310745 HQLPILLIZJERAI-MGPUTAFESA-O 324.356 3.348 10 1 DGCF COc1cccc(/C=C2/C=C([C@@H]3CCCS3)OC2=O)c1OC 653684768 NGSYEVOYCDDFOL-LMRWQKIVSA-N 318.394 3.424 10 1 DGCF COc1ccc(/C=C2\SC(c3ccc(O)cc3)=NC2=O)cc1 71316902 ZXRNAFCCXNZJIC-GDNBJRDFSA-N 311.362 3.462 10 1 DGCF COc1cc2ccnc(Cc3ccc(O)c(O)c3)c2cc1OC 14637105 YMRONPDYRLPBFN-UHFFFAOYSA-N 311.337 3.254 10 1 DGCF biogenic COc1cc2c(cc1O)[C@H]1Cc3cc4c(cc3[N@@+]1(C)C=C2)OCO4 2356310744 HQLPILLIZJERAI-FOIQADDNSA-O 324.356 3.348 10 1 DGCF CC(C)N1C(=O)[C@]2(NN=C(c3ccccc3)S2)c2ccccc21 28824752 UELBYBHAJLYAIE-SFHVURJKSA-N 323.421 3.293 10 1 DGCF CNc1nc(NCc2ccc(N(C)C)cc2)c2sccc2n1 61904501 DEJLVFPPHSLALL-UHFFFAOYSA-N 313.430 3.411 10 3 DGCF COc1c(O)c(O)c(C)c2c1O[C@@](C)(CCCC(C)=O)C=C2 2356815830 CVUHVQHNDSGUBK-KRWDZBQOSA-N 306.358 3.338 10 1 DGCF Cc1cccc([C@H]2CNCCc3c2cc(O)c(O)c3Cl)c1 27187244 QCRYFTXYPJTHHB-CQSZACIVSA-N 303.789 3.337 10 1 DGCF Oc1ccc(Oc2cc(O)c(O)cc2Br)cc1O 64539343 PIMIKPXOETZORZ-UHFFFAOYSA-N 313.103 3.064 10 1 DGCF C[C@]12CC=C3[C@@H](CC[C@H]4C(=O)C(=O)CC[C@]34C)[C@@H]1CCC2=O 261150032 OQXXQCDJWWLWTL-DOMJJGQYSA-N 300.398 3.266 10 1 DGCF O=C(Cc1nc2cc(Cl)ccc2oc1=O)c1cccs1 5731215 PYCCBHMMJVHMLX-UHFFFAOYSA-N 305.742 3.328 10 1 DGCF CC1=NC(=O)[C@H](/N=N\c2ccccc2C(=O)O)N1c1ccccc1 102567814 HJTDGVIUYDRAOX-MVZUJROASA-N 322.324 3.260 10 1 DGCF COc1cc(/C=C/c2nc3ccc(Cl)nc3[nH]2)cc(O)c1O 587785488 MTHCURAQXTXLRV-GORDUTHDSA-N 317.732 3.202 10 1 DGCF COc1cc(O)c2c(c1)C(=O)c1cc(O)c(C(C)C)cc1C2=O 1772619071 AVDHKQCDSPEGTN-UHFFFAOYSA-N 312.321 3.005 10 1 DGCF COc1ccccc1NC1=NC(=O)/C(=C/c2ccccn2)S1 95755403 LDBUQOKTSOXTPH-UVTDQMKNSA-N 311.366 3.173 10 1 DGCF O=C1/C(=C/c2ccccc2)SC(=S)N1Cc1ccncc1 169327314 SDSQGVNATXGSFT-UVTDQMKNSA-N 312.419 3.483 10 1 DGCF O=C1c2ccccc2-c2nc(N3CCOCC3)c3ccccc3c21 66078872 WEDAZCIUULAATJ-UHFFFAOYSA-N 316.360 3.283 10 1 DGCF O=[S@@](/C=C/c1ccc(O)c(O)c1)CCCc1ccccc1 169337033 RSGRALUGUPVZEX-XMZCSZCVSA-N 302.395 3.450 10 1 DGCF Cc1cc(/C=C2\SC(=N)NC2=O)c(C)n1-c1ccccc1F 73139848 ASCMQQMQULPVAG-ZSOIEALJSA-N 315.373 3.372 10 1 DGCF COc1ccc2c(c1)C[C@@H]1c3c(ccc(OC)c3O)C[C@@H]2N1C 105499923 BKPCUFNSQZEAFZ-JKSUJKDBSA-N 311.381 3.236 10 1 DGCF COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)c(O)cc3C=C[C@H]12 27524477 UHTHLCZBLUPXHV-JQHSSLGASA-N 302.370 3.362 10 1 DGCF O=C(O)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O 3828929 XQDVWYSATRRSMJ-ORCRQEGFSA-N 323.304 3.220 10 1 DGCF CCC(=O)N1N=C(C)C[C@H]1c1cc(Br)ccc1O 653718523 UTYKKZIVEPCELT-NSHDSACASA-N 311.179 3.214 10 1 DGCF CC(C)CC(=O)Nc1cccc(C(=O)C(=O)c2ccccn2)c1 66259895 WKDCFYQCDFPUSA-UHFFFAOYSA-N 310.353 3.132 10 1 DGCF NC[C@@H]1O[C@H](C2CCCCCCC2)Cc2c1ccc(O)c2O 13823832 NYSMWUFTIPGKQH-IRXDYDNUSA-N 305.418 3.399 10 1 DGCF COc1ccccc1NC1=NC(=O)/C(=C/c2cc(C)on2)S1 95755404 FTQZFNWKNHJLPB-JYRVWZFOSA-N 315.354 3.074 10 1 DGCF CCc1noc(-c2cc3c(s2)C(=O)c2ccccc2C3=O)n1 1772590809 VKNNMAAJNHNHDS-UHFFFAOYSA-N 310.334 3.136 10 1 DGCF CC1=NN(c2ccccc2C(=O)O)C(=O)[C@H]1/N=N\c1ccccc1 102117651 OGFXKWDLRDEHMI-IJYGLTAASA-N 322.324 3.260 10 1 DGCF c1ccc(-n2ncc3c(/N=N/Cc4ccncc4)ncnc32)cc1 169685232 WMFAQTOAOLDBKU-XTQSDGFTSA-N 315.340 3.494 10 1 DGCF C=C1C=C(C)n2nc(N)c(N=Nc3ccc4c(c3)OCO4)c2N1 958004535 QLJXMMKNPWDDQW-UHFFFAOYSA-N 310.317 3.409 10 1 DGCF Cn1cc2ccnc3c2c1C(=O)c1[nH]cc(-c2ccc(O)cc2)c1-3 2356853846 RJQCWKIVDYFXMI-UHFFFAOYSA-N 315.332 3.485 10 1 DGCF CCOC(=O)[C@H](C)[C-](C)/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 169693881 YFYIFSINIUTWOI-AWZIEEHFSA-N 323.285 3.338 10 1 DGCF CC(C)[C@H](Nc1c2ccccc2[n+](C)c2ccccc12)C(=O)O 5884108 VAEBVIDMICBYEA-KRWDZBQOSA-O 309.389 3.339 10 1 DGCF COc1cc(/C=C\c2nc3ccc(F)cc3[nH]2)cc(O)c1O 587786763 WTTVVXJYMCWYHR-DJWKRKHSSA-N 300.289 3.292 10 1 DGCF CC[C@@H]1C(=O)N(CC2CCC2)c2sc3ccccc3[n+]2C1=O 100981614 GSNCNDCTUDOHNI-GFCCVEGCSA-N 315.418 3.002 10 1 DGCF O=C1c2ccncc2C(=O)c2c1ccn2CCCCCC[C@@H]1CO1 71331054 MBPRACUWRZJOCJ-CYBMUJFWSA-N 324.380 3.008 10 1 DGCF COc1ccc2nc(C3C(=O)c4ccccc4C3=O)ccc2c1 100652001 BUQHIJOKBZNLBI-UHFFFAOYSA-N 303.317 3.406 10 1 DGCF Cc1cc(NC(C)C)nc(NCc2ccc3c(c2)CCN3C)n1 45352386 OAKQGYJHLWOBEC-UHFFFAOYSA-N 311.433 3.210 10 1 DGCF COC(=O)c1cc2nc(CCCCCCN=[N+]=[N-])[nH]c2cn1 587259949 KCGUKJKHJDGKSR-UHFFFAOYSA-N 302.338 3.158 10 1 DGCF CC(=O)N[C@H](c1cccs1)c1cc(F)c2cccnc2c1O 36380881 VNAWUBPFFPSYKR-AWEZNQCLSA-N 316.357 3.367 10 3 DGCF CC(C)(O)C=Cc1c(CCc2ccccc2)cc(O)c(O)c1O 2356781150 HZQNOMDDQCKGRY-UHFFFAOYSA-N 314.381 3.373 10 1 DGCF C=C/[N+]([O-])=N/CCCCCCCCn1cc(CCCCO)nn1 1857563723 FCAJPWOKNDULMO-FXBPSFAMSA-N 323.441 3.040 10 1 DGCF CN1c2cccc(F)c2C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]21 95557423 RQZMSGJKJACPNW-GOSISDBHSA-N 321.355 3.454 10 1 DGCF COc1ccccc1[C@@H]1CC(c2ccc(O)cc2)=NN1C(C)=O 13560425 VYYPQTOHWMMVHV-KRWDZBQOSA-N 310.353 3.098 10 1 DGCF CCOc1ccc(CCc2ccc(O)c(O)c2O)cc1OCC 64436875 HGBQETNPAMDMEL-UHFFFAOYSA-N 318.369 3.386 10 1 DGCF COc1ccc2c(c1)CCN(CCc1ccc(N)cc1)[C@@H](C)C2 11616957 LOWGDZWGBRGZJS-HNNXBMFYSA-N 310.441 3.309 10 1 DGCF in-man Cc1c(O)c(O)c(Cl)c2c1CCNC[C@H]2c1ccc(O)cc1 26395215 JVDPSDGXOXHYCL-ZDUSSCGKSA-N 319.788 3.043 10 1 DGCF Oc1cc2c(cc1O)[C@@H](c1ccc(Br)cc1)NCC2 3727774 KUMLYMARUJDDOO-OAHLLOKOSA-N 320.186 3.095 10 1 DGCF O=c1ccc([C@H]2Nc3ccccc3N[C@H]2c2ccccc2)n[nH]1 103295631 DTUNVWDNQHDVNR-ZWKOTPCHSA-N 304.353 3.090 10 1 DGCF CC=CC[C@H]1Cc2c(CCCC)c(O)cc(O)c2C(=O)C1=O 2356621760 PCXXBKXASDWLQX-NSHDSACASA-N 302.370 3.331 10 1 DGCF CCC[C@H]1C(=O)N(CC(C)C)c2sc3ccccc3[n+]2C1=O 100981496 YXCWGLBJEUUMIR-LBPRGKRZSA-N 317.434 3.248 10 1 DGCF CN(C)S(=O)(=O)c1ccc(/N=N/c2ccc(O)cc2)cc1 87721865 ZFBCODIFIUGQEW-FOCLMDBBSA-N 305.359 3.058 10 1 DGCF COc1cc2ccc3cc(O)c(O)cc3c2c(OC)c1OC 238747829 YAVDCTBPYJDHGT-UHFFFAOYSA-N 300.310 3.430 10 1 DGCF CN(C)CC/C=C1/c2ccc(O)cc2C[C@H](O)c2ccccc21 299854005 SSEFBCXVVWEENY-MBNKTHEGSA-N 309.409 3.365 10 1 DGCF CCOc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2 40866020 AQIUGBDBNRZYIA-OAHLLOKOSA-N 311.381 3.249 10 1 DGCF CCCc1c(O)ccc2c1O[C@@H](c1ccc(O)c(O)c1)CC2=O 587478342 ANASKLGFSRSCRI-QGZVFWFLSA-N 314.337 3.462 10 1 DGCF CCCc1c(O)ccc2c1O[C@H](c1cccc(O)c1O)CC2=O 587478520 BBYUDYXWPVLQIF-INIZCTEOSA-N 314.337 3.462 10 1 DGCF COc1ccc(C(=O)N2N=C(C)C[C@@H]2c2ccccc2O)cc1 653738904 NQBNYOCODRLZNQ-MRXNPFEDSA-N 310.353 3.364 10 1 DGCF Cc1cc(O)c2c3c(ccc2c1)C(=O)c1c(O)ccc(O)c1C3=O 66099216 MIQMSWIIJSSWOT-UHFFFAOYSA-N 320.300 3.040 10 1 DGCF COc1cc2c(cc1O)C=C[N@+]1(C)c3cc4c(cc3C[C@@H]21)OCO4 2356314462 MQIVMYJPBSWZSU-MGPUTAFESA-O 324.356 3.348 10 1 DGCF CCN1C(=O)CS/C1=C/c1sc2ccccc2[n+]1CC 38146418 NECXKGGCXBOPEN-UHFFFAOYSA-N 305.448 3.102 10 1 DGCF Cc1ccc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1 26838114 QNKLRMPQOSICFR-HZPDHXFCSA-N 317.360 3.059 10 1 DGCF O=S(=O)(/C=C/c1ccc(O)c(O)c1)CCCc1ccccc1 169337015 HOFPAXCTYSZKBT-ZRDIBKRKSA-N 318.394 3.116 10 1 DGCF COc1cc(/C=C/c2nc3cccc(F)c3[nH]2)cc(O)c1O 587786905 YNDKPHCFMGNAMX-AATRIKPKSA-N 300.289 3.292 10 1 DGCF CCCc1c(O)ccc([C@@]2(C)NCCc3ccc(O)cc32)c1O 963328698 HKZHYXXITJLANK-LJQANCHMSA-N 313.397 3.165 10 1 DGCF CCn1c(=O)c2cn[nH]c2c2ccc(-c3cccnc3C)cc21 220087951 JXYSTEIVXJZMAG-UHFFFAOYSA-N 304.353 3.268 10 1 DGCF COc1cc(/C=C/c2nc3cc(Cl)ncc3[nH]2)cc(O)c1O 587785887 PGMXCIXMXBTILA-NSCUHMNNSA-N 317.732 3.202 10 1 DGCF CCCNC(=O)Nc1csc2c1C(=O)c1ccccc1C2=O 72105104 WMBGXYCKFWBZGD-UHFFFAOYSA-N 314.366 3.055 10 1 DGCF O=C1c2ccccc2C(=O)c2c1ncn2Cc1cccc(Cl)c1 1857768941 WIONLSFRKDOZHW-UHFFFAOYSA-N 322.751 3.360 10 1 DGCF CCOC(=O)c1cc2c(s1)C(=O)c1c(Cl)cccc1C2=O 653813163 JPKCOYGPXKMZEL-UHFFFAOYSA-N 320.753 3.354 10 1 DGCF Cc1cc(=O)[nH]c(/N=N/Cc2ccc(Br)s2)n1 169691600 MTZXATXOKFHMBO-NTCAYCPXSA-N 313.180 3.186 10 1 DGCF CCCCn1c2c([n+](CCC)c1C)C(=O)c1ccccc1C2=O 1857608214 RKHWRPQHUWRSLK-UHFFFAOYSA-N 311.405 3.070 10 1 DGCF CC(C)COC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](C(=O)O)N2 4139592 OGONIROXPIPVDK-WOSRLPQWSA-N 315.369 3.038 10 1 DGCF CC(C)(C)Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1 45393251 SBODJHGWZSDSNQ-UHFFFAOYSA-N 317.421 3.264 10 1 DGCF CCC1(CC)C(=O)c2cc(OCC(=O)O)c(C)c(Cl)c2C1=O 27902958 VWNAXXKPCDRKSL-UHFFFAOYSA-N 324.760 3.297 10 1 DGCF COc1cc(/C=C/c2nc3cc(Cl)cnc3[nH]2)cc(O)c1O 587785517 NEVRKSBJVDMDTC-NSCUHMNNSA-N 317.732 3.202 10 1 DGCF O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c1ccc1occc12 45286620 JSFYLRKWLFOVED-UHFFFAOYSA-N 310.261 3.323 10 1 DGCF CN(C)CCC=C1c2ccccc2[C@H](O)[C@@H](O)c2ccccc21 299853375 JJJZKUKLTQMBSL-PMACEKPBSA-N 309.409 3.150 10 1 DGCF CC/N=N/Nc1cc(-c2c(N)nc(N)nc2CC)ccc1Cl 27527052 CPYNKCXEGCQNNF-UHFFFAOYSA-N 319.800 3.323 10 1 DGCF Oc1cccc(-c2nnc(Cc3cc4ccccc4[nH]3)o2)c1O 1911581122 GNHRJFPLVYCRSO-UHFFFAOYSA-N 307.309 3.220 10 1 DGCF CN(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1 28863762 NXTSVYGAJZNYSQ-BJMVGYQFSA-N 324.380 3.176 10 1 DGCF CC(=O)N[C@@H](c1cccs1)c1cc(F)c2cccnc2c1O 36388636 VNAWUBPFFPSYKR-CQSZACIVSA-N 316.357 3.367 10 3 DGCF C/C=C(\C(=O)O)[C@H](NCc1ccc(N)cc1)C1CCCCC1 96283443 GMNMCZLPFOHBOV-RVQCKWDUSA-N 302.418 3.338 10 1 DGCF CN(C)c1ccc(C/N=N/c2ccc(-n3ccnc3)nn2)cc1 169689986 KWCPUIPJLIHIEF-VHEBQXMUSA-N 307.361 3.012 10 1 DGCF O=C(/N=N/C(=O)Nc1ccc(F)cc1)NCc1ccncc1 28948532 NJZPENOLROTWKU-FMQUCBEESA-N 301.281 3.115 10 1 DGCF CCN1C(=O)C(=CC=CN(C)c2ccccc2)SC1=S 1857623386 TUDYVCILAXJZPH-UHFFFAOYSA-N 304.440 3.401 10 1 DGCF Oc1cc2c3cc(O)c(O)cc3n(Cc3cccnc3)c2cc1O 13737760 PLQMWNIIDRRFJW-UHFFFAOYSA-N 322.320 3.060 10 1 DGCF CN(C)c1ccc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2)cc1 98083114 MFEHJSKTPDYXHY-INIZCTEOSA-N 310.357 3.100 10 1 DGCF O=S(=O)(Nc1ccc(O)c(F)c1)c1ccc2ccccc2c1 200213149 JSOBJOOYCMPTDY-UHFFFAOYSA-N 317.341 3.485 10 1 DGCF CN1c2ccccc2C(=O)N2CCc3[nH]c4ccccc4c3[C@@H]21 2356393349 HMXRXBIGGYUEAX-GOSISDBHSA-N 303.365 3.315 10 1 DGCF Nc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1 19365789 QUISWIVXLVPLCG-UHFFFAOYSA-N 323.484 3.062 10 1 DGCF CN1c2cccc(F)c2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21 95557424 RQZMSGJKJACPNW-SFHVURJKSA-N 321.355 3.454 10 1 DGCF Nc1ccc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)cc1 28639806 XTIIQDNRAJENNK-SFHVURJKSA-N 321.428 3.222 10 1 DGCF Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1 96269777 IHHAFBJIDYEHKN-UHFFFAOYSA-N 302.337 3.402 10 1 DGCF C[C@@H](F)[C@@H](N)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587126087 VRKGMOPHBXZRDR-RFAUZJTJSA-N 300.337 3.295 10 1 DGCF COc1cc(/C=C/c2nc3ccc(C(C)=O)cc3[nH]2)cc(O)c1O 587786378 SVAQAXGZXAAOEP-ZZXKWVIFSA-N 324.336 3.356 10 1 DGCF COC(=O)c1ccc(-n2c(C)ccc2C)c(O[C@@H]2CCOC2)c1 587925804 UVGAMYGESZTXFQ-OAHLLOKOSA-N 315.369 3.048 10 1 DGCF COc1cccc([CH-]/N=N/c2ncccc2[N+](=O)[O-])c1OC 169693787 IKWYELZMFJFGDN-WUKNDPDISA-N 301.282 3.301 10 1 DGCF O=c1ccc([C@@H]2Nc3ccccc3N[C@H]2c2ccccc2)n[nH]1 103295626 DTUNVWDNQHDVNR-ROUUACIJSA-N 304.353 3.090 10 1 DGCF O=Cc1cc2c3cc(O)c(O)cc3c3cc(O)c(O)cc3c2o1 13412508 CCFNLSOCWDCRIW-UHFFFAOYSA-N 310.261 3.374 10 1 DGCF biogenic O=C(O)Cc1sc(/N=N/C=C/Cc2ccccc2)nc1O 169693872 BHWNUQMWDZCQQJ-BLALUTONSA-N 303.343 3.316 10 1 DGCF CCCc1c(C)sc2nc(-c3cccc(O)c3O)[nH]c(=O)c12 96907909 FJLAWMZPPORSQB-UHFFFAOYSA-N 316.382 3.324 10 1 DGCF Cc1c(O)c(O)c(Cl)c2c1[C@H](c1ccc(O)cc1)CNCC2 26391305 BMWFAUXRNBTPNL-ZDUSSCGKSA-N 319.788 3.043 10 1 DGCF CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(F)cc34)[C@@H]21 95554167 ULNSFMAZMZHJQY-GOSISDBHSA-N 321.355 3.454 10 1 DGCF C=C(NC(C)=O)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587203302 KQNSFFSLXLYKJL-UHFFFAOYSA-N 308.341 3.044 10 1 DGCF O=C(/N=N/C(=O)Nc1ccc(F)cc1F)NCc1ccncc1 103259013 ZMYVJRMRRYHTKC-QZQOTICOSA-N 319.271 3.254 10 1 DGCF CC(C)=CCOc1ccc2c(c1)C(=O)c1cc(O)cc(O)c1C2=O 238749397 AUAXHEYVPBWQNR-UHFFFAOYSA-N 324.332 3.218 10 1 DGCF CC[C@@]1(c2c(O)cc(O)cc2O)NCCc2ccc(F)c(C)c21 962146533 ONCBLQMZGFVVIO-GOSISDBHSA-N 317.360 3.050 10 1 DGCF Cc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1 2567372 HUYKVHJHQMMMOY-AWEZNQCLSA-N 303.789 3.337 10 1 DGCF COc1cc(O)c2c3c(oc2c1)-c1ccc(O)c(O)c1OC3 198434908 DFYNCWHKXQJWGT-UHFFFAOYSA-N 300.266 3.118 10 1 DGCF COc1ccccc1-c1noc2c1C(=O)c1ccccc1C2=O 84652002 LXUKFVCUTCKHCC-UHFFFAOYSA-N 305.289 3.126 10 1 DGCF O=C1c2c(ccc(O)c2O)CN1Cc1ccc2ccccc2c1 45259066 FUHYQAPPZWLZDX-UHFFFAOYSA-N 305.333 3.407 10 1 DGCF CN(C)CCC=C1c2ccccc2[C@@H](O)[C@H](O)c2ccccc21 299853376 JJJZKUKLTQMBSL-WOJBJXKFSA-N 309.409 3.150 10 1 DGCF O=C1C[C@@H](c2ccccc2)N2CCc3cc(O)c(O)cc3[C@@H]2C1 1857579701 WBHZEMFJZXTNOK-IRXDYDNUSA-N 309.365 3.101 10 1 DGCF c1c2c(cc3c1[C@H]1CCN4CCC[C@@]56CCN3[C@@]1(CC5)[C@H]46)OCO2 299848134 FPOYZIKPNXUUMK-PPRPKMEESA-N 324.424 3.110 10 1 DGCF COc1cc(/C=C\c2nc3c(C)nc(C)cc3[nH]2)cc(O)c1O 587785545 NLWGKTSSOMGISB-PLNGDYQASA-N 311.341 3.165 10 1 DGCF CC=C1C[N@+]2(C)[C@H]3C[C@H]1[C@H](CO)[C@H]2Cc1c3n(C)c2ccccc12 2356481367 NQYKYRWKFOXENE-NXYNNRPJSA-N 323.460 3.179 10 1 DGCF O=C1c2ccccc2C(=O)C1C1=N[C@H]2c3ccccc3O[C@@H]2S1 1857576058 ZPIPRZGWVKZFAV-KBXCAEBGSA-N 321.357 3.287 10 1 DGCF O=C1c2c(ccc(O)c2O)CN1Cc1cccc2ccccc12 28967065 GVNRPHJSVCMRED-UHFFFAOYSA-N 305.333 3.407 10 1 DGCF COc1ccc(-c2noc3c2C(=O)c2sccc2C3=O)cc1 1857564790 MUAVPCZIRJUMKR-UHFFFAOYSA-N 311.318 3.187 10 1 DGCF CCOC(=O)[C@H]1Nc2ccc(Br)cc2[C@@H]2C=CC[C@@H]12 13152917 HNUOXQDRHLEXMA-GYSYKLTISA-N 322.202 3.466 10 1 DGCF CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\Nc1cc(C)ccn1 104025938 PHTHXELUHFYJND-WJDWOHSUSA-N 306.369 3.417 10 3 DGCF Nc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1 621478199 HHIMRRKCGIUZDW-UHFFFAOYSA-N 306.413 3.263 10 1 DGCF Oc1cc2c(c(C(F)(F)F)c1O)CCNC[C@H]2c1ccccc1 26394099 VTGKANTVUNLFES-ZDUSSCGKSA-N 323.314 3.394 10 1 DGCF CC(C)=CC(=O)Oc1ccc2c(c1O)C(=O)c1ccccc1C2=O 40835800 BSETYZSVIZODCQ-UHFFFAOYSA-N 322.316 3.039 10 1 DGCF Cc1cc(C)nc(/N=N/Cc2ccc(N3CCOCC3)cc2)n1 169688286 KTDCYNYTULTLKG-DYTRJAOYSA-N 311.389 3.214 10 1 DGCF O=C1c2ccncc2C(=O)c2c1ccn2CCCCCC[C@H]1CO1 71331056 MBPRACUWRZJOCJ-ZDUSSCGKSA-N 324.380 3.008 10 1 DGCF CN(C)CC/C=C1/c2ccc(O)cc2C[C@@H](O)c2ccccc21 299854006 SSEFBCXVVWEENY-WRFQGRBFSA-N 309.409 3.365 10 1 DGCF Cc1cccc2c3c(ccc12)C(=O)c1c(C(=O)O)coc1C3=O 238785438 AUMNMDPCVBNHGN-UHFFFAOYSA-N 306.273 3.215 10 1 DGCF CCc1ccc2c(c1)c(/N=N\C1=NC(=O)CS1)c(O)n2C 13122710 GCHQNHZOQQRFNX-MSUUIHNZSA-N 302.359 3.159 10 1 DGCF COc1cc(C2=NN[C@@H](c3ccc(Cl)cc3)C2)ccc1O 1857652358 FRZPQRYOEZFLIS-CYBMUJFWSA-N 302.761 3.493 10 1 DGCF COc1cc(/C=C\c2nc3cc(Cl)cnc3[nH]2)cc(O)c1O 587785516 NEVRKSBJVDMDTC-IHWYPQMZSA-N 317.732 3.202 10 1 DGCF O=C1C[C@@H](c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)CN1 20862864 DZOQDMWAZUHIFK-OAHLLOKOSA-N 303.365 3.347 10 1 DGCF CN(CCO)c1ccc(-c2nc3c(F)c(F)c(F)cc3[nH]2)cc1 587193303 XVVRRJSJNXPLGQ-UHFFFAOYSA-N 321.302 3.076 10 1 DGCF COC(=O)OCc1ccc2nc3ccc(OC)cc3c(N)c2c1 58548523 WIQQHUAJTZGYQH-UHFFFAOYSA-N 312.325 3.262 10 1 DGCF COc1c(O)c(O)c(C)c2c1O[C@](C)(CCCC(C)=O)C=C2 2356815831 CVUHVQHNDSGUBK-QGZVFWFLSA-N 306.358 3.338 10 1 DGCF [N-]=[N+]=N[C@H]1C[C@H](N=[N+]=[N-])c2cc(C(=O)CC(=O)C(=O)O)ccc21 13488686 ZLYMOWNEEIAEFE-UWVGGRQHSA-N 314.261 3.020 10 1 DGCF