smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=C(C)[C@@H]1CC[C@]2(C)C[C@H](Br)C[C@H](C)[C@@]2(O)C1 13379554 XNOFZVKLWOSSOU-JARUQAPTSA-N 301.268 4.293 50 1 DIGF biogenic COc1cc2nc(/C(C#N)=C/c3ccccc3)[nH]c2cc1Cl 587187154 DDIUAFIJNQYNSC-KPKJPENVSA-N 309.756 4.289 50 1 DIGF C=CCSS/C=C\C[S@@](=O)Cc1ccc(OC)cc1 84564569 LAZTYGPMPXTLAJ-CUPZGDSWSA-N 314.497 4.025 50 1 DIGF C[C@H](CCC(=O)c1coc2cc(C#N)ccc12)CC(=O)Cl 587279497 WRQZFOQPYJNBAG-SNVBAGLBSA-N 303.745 4.059 50 1 DIGF CC(C=O)=CCC=C(C)[C@@H]1CC[C@@H]2CCC=C3C(=O)OC[C@@H]3[C@H]21 2356542720 CKGRYQXSBHOJSK-PBWTXFEYSA-N 314.425 4.004 50 1 DIGF CC1(C)CCC[C@@]2(C)[C@@H]3CC(=C(C=O)CC=O)O[C@@]3(C)CC[C@H]12 2356784483 OTJAPDNIHUPULR-BWPNAZKDSA-N 318.457 4.450 50 1 DIGF CC1(C)CCC[C@]2(C)[C@@H]3CC=C(C=O)C[C@@H](O)CC3=CC[C@H]12 2356397704 QMWWPJQKMMFEGS-SOAMZJECSA-N 302.458 4.435 50 1 DIGF CC(C)=CCC[C@H](C)[C@@H]1CC=C(C=O)[C@@H]2CC=C(C)[C@H]2[C@@H]1O 86031558 BPLZGSCDXJUDTI-SQWSIXGCSA-N 302.458 4.457 50 1 DIGF biogenic,in-vitro Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(N=[N+]=[N-])cc1 149714686 WAAVXOBLFJJUHY-VCHYOVAHSA-N 308.345 4.401 50 1 DIGF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C=CC(C=O)=CCO 2356506645 HWPDWZDRIFADHK-QWFCFKBJSA-N 302.458 4.459 50 1 DIGF C[C@@]12CCC[C@@](C)(C(=O)O)[C@@H]1CC[C@@]13C=C(C=O)[C@@H](CC[C@@H]12)C3 34041537 DIURMAFIAYOVGU-GQEZKYSCSA-N 316.441 4.219 50 1 DIGF in-man CC1(C)CCC[C@]2(C)[C@H]3CC=C(C=O)C(C=O)=C[C@@H]3CC[C@@H]12 238734934 KONNXEJVCJUNNK-PRIDNEQBSA-N 300.442 4.500 50 1 DIGF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CCl)[C@H]1CC[C@H]2O 2356536076 FHHUNXIPEAHYQC-UDFCFZJOSA-N 322.876 4.098 50 1 DIGF Cc1c(N=C=S)cc2[nH]c(-c3ccccn3)nc2c1N=C=S 169321307 OXHPWBQPHFVNGU-UHFFFAOYSA-N 323.406 4.402 50 1 DIGF Cc1c(Br)ccc2nc([C@@H](Cl)CCl)[nH]c12 587009162 XYMNYMCCZIXCOM-ZETCQYMHSA-N 308.006 4.153 50 1 DIGF CC(C)/C(C=O)=C\C[C@H]1C(=O)CC[C@H]2[C@@](C)(C=O)CCC[C@]12C 34568034 DMFGOABZYZPFTC-WGEPLJSISA-N 318.457 4.149 50 1 DIGF Fc1cc2[nH]c(/C=C/CBr)nc2cc1C(F)(F)F 586973561 LKMUOQOZYPYIPY-OWOJBTEDSA-N 323.087 4.129 50 1 DIGF C=C(c1ccccc1)[C@H]1COC2(OO1)C1CC3CC(C1)CC2C3 43397099 YZVZZEPEBQFDHM-ZCXWTVJKSA-N 312.409 4.199 50 1 DIGF Cc1cc2nc([C@H](C)Br)[nH]c2cc1Br 587007783 DYJMBYWXXRLSCS-LURJTMIESA-N 318.012 4.090 50 1 DIGF CCC(CC)[C@H]1OO[C@@H]2CCC[C@](c3ccccc3)(OO1)O2 38158881 PCRDZZVWDRSEKX-IXDOHACOSA-N 308.374 4.038 50 1 DIGF CC1=CC[C@@H](Br)[C@]2(C)CC[C@H](C(C)C)[C@@H](O)[C@H]12 140399400 POKIILKOWQTYGN-QMIVOQANSA-N 301.268 4.149 50 1 DIGF COc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2CCl)cc1 587644426 CFPLYBRKKPJZLP-UHFFFAOYSA-N 316.744 4.491 50 1 DIGF COc1ccc(OCc2ccc(Cl)cc2)c(/C=C/C=O)c1 40764113 XUPIQTCDTJSWOH-NSCUHMNNSA-N 302.757 4.140 50 1 DIGF CCOc1ccc(NC(=O)CCl)c(Oc2ccccc2)c1 95556124 IJVUXAXGNKMWKK-UHFFFAOYSA-N 305.761 4.055 50 1 DIGF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(CO1)[C@H]2C/C=C(/C=O)CC=O 100781076 ZAWCPGMKVKTLKI-YJERUCKDSA-N 318.457 4.102 50 1 DIGF endogenous,in-man C[C@]1(CSc2ccc(Cl)cc2)COC2(CCCC2)OO1 44031641 XRFGCIXIGJBXNY-CQSZACIVSA-N 314.834 4.440 50 1 DIGF C=C=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1 73296979 VRQIZKWBNILFFO-UHFFFAOYSA-N 301.349 4.279 50 1 DIGF c1ccc([C@@H]2OO[C@H]3[C@H]4CC[C@H](C4)[C@]3(c3ccccc3)OO2)cc1 195085633 AHWYYKFVIQCORM-ZMHJYQQXSA-N 324.376 4.289 50 1 DIGF O=C1C[C@@]2(CCCC[C@@H]2Cl)Oc2c1ccc1c2CCCC1 587502461 VODXOOUSCIVHCA-FUHWJXTLSA-N 304.817 4.451 50 1 DIGF C[C@@H]1CC[C@@]2(C=O)C(C=O)=CCC[C@H]2[C@]1(C)CCc1ccoc1 238744374 ZARDHHMJNIXJKR-XWPNQZOQSA-N 314.425 4.369 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](Cl)c1ccccc1)O2 587371021 CKVYMUXJOBVNPV-ROUUACIJSA-N 315.800 4.281 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(N=C=S)cc1)O2 587412077 XCUKVXLHZFVPPU-GOSISDBHSA-N 324.405 4.192 50 1 DIGF COc1ccc(-c2[nH]c3ccc(F)cc3c2C=C(C#N)C#N)cc1 35088770 ISSWRVIGVDGXLX-UHFFFAOYSA-N 317.323 4.413 50 1 DIGF C[C@H](OC(=O)CCCCCCCCCCCCl)C(=O)O 1911580933 SFJAMELRYCBOPH-ZDUSSCGKSA-N 306.830 4.143 50 1 DIGF CCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1ccc(C)cc1)CCC2 40575954 HCJDEVAKGVOVJZ-OQKWZONESA-N 324.428 4.056 50 1 DIGF COc1ccc(-c2[nH]c3cc(F)ccc3c2C=C(C#N)C#N)cc1 40776191 QBEXLKJESFADHD-UHFFFAOYSA-N 317.323 4.413 50 1 DIGF FC(F)(F)Sc1ccc2nc(CBr)[nH]c2c1 586972444 RKXYZGHAXAEAME-UHFFFAOYSA-N 311.126 4.070 50 1 DIGF COc1ccc(C=C(C#N)C[C@@H](C#N)c2ccc(OC)cc2)cc1 2356786145 ZDNOGGIBJFOJHK-SFHVURJKSA-N 318.376 4.308 50 1 DIGF CC(=CCl)[C@H]1CC(Cl)=C(C)[C@H](CBr)O1 2356794418 LEQOAOSTUKXRTL-ZJUUUORDSA-N 300.023 4.194 50 1 DIGF CC1(C)[C@@H]2CC[C@@]1(C)[C@]1(S[S@@]1=O)C21Cc2ccccc2C1 4618522 RPORBFLCXATWJC-BHNHYPNCSA-N 318.507 4.335 50 1 DIGF CC(C)C1=CC[C@]2(C)[C@@H](Br)CC[C@@](C)(O)[C@H]2C1 141835424 OPHAVXJHWDQEBW-ZQDZILKHSA-N 301.268 4.293 50 1 DIGF CC1(C)CC[C@H](Cl)[C@]12c1ccc(F)cc1C[C@@H]1CCCN12 963101224 JOXHVEXZHODOQW-QILLFSRXSA-N 307.840 4.469 50 1 DIGF CC(C)=CCCC(C)=C[C@@H]1C[C@]12COC(=O)[C@@H]1C(C=O)=CC[C@H]12 2356402701 NXBLAUJJMPJWCT-MLYOOKFZSA-N 314.425 4.004 50 1 DIGF COc1cccc(/C=C(\C#N)c2c[nH]c3ccccc23)c1OC 653766952 MYEOGCPVXQKCLC-GXDHUFHOSA-N 304.349 4.249 50 1 DIGF Cc1c(F)ccc2c1[C@@](c1ccccc1)([C@@H](C)Cl)NCC2 962093654 QTUDEPOPOCAETB-ACJLOTCBSA-N 303.808 4.151 50 1 DIGF CC(C)=CCCC(C)=CCC[C@H](C=O)[C@@H]1CCC(CO)=C1C=O 2356488017 WAVKSZWSLLJMMI-MJGOQNOKSA-N 318.457 4.172 50 1 DIGF N#C/C(=C(/O)Nc1cccc(Cl)c1)c1nc2ccccc2[nH]1 101728191 JZHIXRVDMIFDOU-VBKFSLOCSA-N 310.744 4.079 50 1 DIGF aggregator CCCCCC[C@H](Cl)CCCCC(=O)O[C@H](C)C(=O)O 1911573190 FVQZHQYFGGVUMB-OLZOCXBDSA-N 306.830 4.141 50 1 DIGF Cc1c(F)ccc2c1[C@](c1ccccc1)([C@H](C)Cl)NCC2 962093666 QTUDEPOPOCAETB-SCLBCKFNSA-N 303.808 4.151 50 1 DIGF Br[C@@H]1CCCCc2c1nc1cccc3c1c2CC3 587209466 QAPZBMGXEJLTKS-CYBMUJFWSA-N 302.215 4.496 50 1 DIGF CCCC[C@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 169360835 NCRPMFJIMMDUKN-RPEQJJBSSA-N 324.461 4.427 50 1 DIGF N#C/C(=C\c1ccccc1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587187394 GDCFHHRMEIKDHZ-IZZDOVSWSA-N 324.727 4.189 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Cl)cc1C 587900602 OATVAJAFIQTQHV-UHFFFAOYSA-N 319.187 4.436 50 1 DIGF CC1(C)CCC[C@]2(C)[C@H]1CC[C@]1(CO1)[C@H]2C/C=C(/C=O)CC=O 100781074 ZAWCPGMKVKTLKI-BKCKCLIXSA-N 318.457 4.102 50 1 DIGF endogenous,in-man c1ccc([C@@]23OOC4(CCCCC4)OO[C@H]2[C@@H]2CC[C@@H]3C2)cc1 169313314 VZNMPOSJQZQXCH-NWGLXNPWSA-N 316.397 4.251 50 1 DIGF C[C@H](Br)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587498968 KQOJMCYLSWJNQY-QFYYESIMSA-N 323.230 4.073 50 1 DIGF CCCC[C@H](OC)c1cccc(NC(=O)NCCCCl)c1 53243486 LBURTVFPCBLQAI-HNNXBMFYSA-N 312.841 4.315 50 1 DIGF COc1cc(OC)cc(/C(C#N)=C/c2cnc3ccccc3c2)c1 221225660 PBEDNAHRAYBKFS-CAOOACKPSA-N 316.360 4.316 50 1 DIGF CC(C)=CCCC(C)=C[C@@H]1C[C@]12COC(=O)[C@H]1C(C=O)=CC[C@H]12 2356402703 NXBLAUJJMPJWCT-XSYGEPLQSA-N 314.425 4.004 50 1 DIGF CCCc1c(O)ccc2c1O[C@@](CCl)(C(C)(C)C)CC2=O 587460994 VRPPWWIYHDJURD-KRWDZBQOSA-N 310.821 4.334 50 1 DIGF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1C=CC(C=O)=CCO 2356506644 HWPDWZDRIFADHK-NSHGMRRFSA-N 302.458 4.459 50 1 DIGF C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)NN)CCC[C@@]23C)C1 3981141 AURNZDRKZMLHPN-MGFONVBGSA-N 316.489 4.112 50 1 DIGF CCCCc1ccc([C@]2(C)OC(=C(C#N)C#N)C(C#N)=C2C)cc1 73195708 FOFCIIMDQXFVOK-HXUWFJFHSA-N 317.392 4.416 50 1 DIGF Cc1c(Cl)ccc2nc(CCCCBr)[nH]c12 586972169 JHSUWONCWINIAR-UHFFFAOYSA-N 301.615 4.242 50 1 DIGF CCO/C(C)=C(\C#N)c1nc(-c2cc(F)ccc2F)cs1 587921595 JHEPTJAJMLFMJB-FMIVXFBMSA-N 306.337 4.379 50 1 DIGF CC/C=C/[C@H](CC)C[C@]1(C)C[C@H](CC)[C@H](CC(=O)OC)OO1 85637583 CWUVZQMWRPJSFS-XZCWTHNNSA-N 312.450 4.437 50 1 DIGF C=CCc1cccc2nc([C@@H](Br)C(C)(C)F)[nH]c12 587087735 TYPGRTXNQNEIJO-GFCCVEGCSA-N 311.198 4.476 50 1 DIGF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)Cl)c1 587904561 PWOQUQCWJMZISP-UHFFFAOYSA-N 305.160 4.127 50 1 DIGF C=C(C)[C@@H]1CC[C@]2(C)CC[C@H](Br)[C@@H](C)[C@@]2(O)C1 13379557 NEMATSQLHIPWPF-QMIVOQANSA-N 301.268 4.293 50 1 DIGF biogenic CCc1[nH]c2cc(Cl)c(F)cc2c1CCBr 587627670 HTSKKFXGMWGLDO-UHFFFAOYSA-N 304.590 4.460 50 1 DIGF O=C(O)c1cccc2c(-c3ccccc3F)c(CCl)[nH]c12 587637068 BMBYJZNRTUSJTM-UHFFFAOYSA-N 303.720 4.411 50 1 DIGF COc1cccc2c3c(cnc12)CCN[C@@]3(C)CCCCCl 963032372 IIFLLTXFUCHVRF-SFHVURJKSA-N 318.848 4.013 50 1 DIGF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@@]3(C)O)[C@@]2(C)C=CC=C(C)C=O 2356402711 OAIHJXPEYJVLCP-BOQPXBONSA-N 300.442 4.067 50 1 DIGF CCSC(=O)C(=CC=Cc1ccccc1[N+](=O)[O-])CCl 2356812501 RQVCESHSQTXTDG-UHFFFAOYSA-N 311.790 4.053 50 1 DIGF CC1CCC(Oc2cccc(NC(=O)NCCCl)c2)CC1 40916320 UQBWYWDJCNZVNX-UHFFFAOYSA-N 310.825 4.004 50 1 DIGF C=C(C=O)[C@@H]1C[C@H]2O[C@H]1CC(C)=CCCC(C)=CCC[C@@]2(C)O 2356406002 KHSQZSARPVSBBO-VNTMZGSJSA-N 318.457 4.123 50 1 DIGF COc1ccc(Cl)cc1C#Cc1sccc1C(=O)Cl 587919221 VLIJVANZDBNMNV-UHFFFAOYSA-N 311.189 4.189 50 1 DIGF C=C(c1ccc2ccccc2c1)[C@@H]1COC2(CCC(=O)CC2)OO1 43524133 SGBBCAWBDBCPPI-IBGZPJMESA-N 324.376 4.039 50 1 DIGF CC(C)=CCC[C@@H]1COC(=O)[C@H]2C(C=O)=CCC=C(C)CC[C@@H]12 2356473558 JFACUMNXUGJAEQ-QYZOEREBSA-N 316.441 4.394 50 1 DIGF CCO/C(C)=C(/C#N)c1nc(-c2ccc(F)c(F)c2)cs1 587922420 PTLNRJHKEIFJNK-LUAWRHEFSA-N 306.337 4.379 50 1 DIGF CCC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3 43920319 QEMNVXOPDIGDKL-VMAIWCPRSA-N 310.434 4.037 50 1 DIGF CCC[C@H](C)CO[C@@H]1Sc2ccccc2[C@H](O)[C@H]1Cl 299848177 HRYFNAZAGPIYQN-OADPDTJPSA-N 300.851 4.212 50 1 DIGF C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@H](Br)[C@H](C)[C@@]2(O)C1 166243563 NEMATSQLHIPWPF-QRTUWBSPSA-N 301.268 4.293 50 1 DIGF C[C@]1(C(=O)O)CCC[C@@]2(C)[C@@H]1CC[C@@]13C=C(C=O)[C@@H](CC[C@@H]12)C3 257405552 DIURMAFIAYOVGU-INGAUJJTSA-N 316.441 4.219 50 1 DIGF endogenous,in-man O=C(CCl)c1cc(-c2cc3c4c(cccc4n2)CC3)cs1 587361238 SNWJFGUHTQSONB-UHFFFAOYSA-N 313.809 4.483 50 1 DIGF Fc1cccc2[nH]c(-c3ccc4c(c3)OCCO4)c(CCl)c12 587633214 VLEWDUFYIDJFJK-UHFFFAOYSA-N 317.747 4.484 50 1 DIGF CC(=CCl)[C@@H]1CC(Cl)=C(C)[C@@H](CBr)O1 2356794417 LEQOAOSTUKXRTL-VHSXEESVSA-N 300.023 4.194 50 1 DIGF CC1(C)CCC[C@@]2(C)[C@H]1CC=C1C[C@@H](O)C/C(C=O)=C/C[C@@H]12 238776234 QMWWPJQKMMFEGS-GAOHHDFWSA-N 302.458 4.435 50 1 DIGF CCCc1c(O)ccc2c1O[C@](CCl)([C@H](C)CC)CC2=O 587460682 VOSIFRHUDTZNFV-PIGZYNQJSA-N 310.821 4.334 50 1 DIGF CCOc1cc(C(=CC#N)c2ccc(NC)cc2)ccc1OC 1857623305 CEPZWKIBCFQSSQ-UHFFFAOYSA-N 308.381 4.091 50 1 DIGF C=C1CCC=C(C)CC[C@@H]2C(C=O)=C[C@H](C=C(C)C)[C@@H](O)[C@H]12 2356681491 WGIBCPUMAZHVMA-MTFMMBMASA-N 300.442 4.378 50 1 DIGF O=C/C=C/c1ccccc1OCc1ccc(Br)cc1 29486139 MQFIKHZZAKNWEN-HWKANZROSA-N 317.182 4.240 50 1 DIGF CCCCCCCCC[C@]1(OC)CC[C@H](CC(=O)OC)OO1 43920033 OFSOKSRWPVKODR-NVXWUHKLSA-N 316.438 4.144 50 1 DIGF CCCCCC[C@]1(CC)C[C@@H](CC)[C@H](CC(=O)OC)OO1 2356796739 NMMGVULGJAPPLU-HLLBOEOZSA-N 300.439 4.415 50 1 DIGF O=C(N/N=C\c1ccc(-c2ccccc2Cl)o1)c1ccccc1 13113664 AVZUMYQYDQLHFF-NDENLUEZSA-N 324.767 4.364 50 1 DIGF CCO/C(O)=C1\C(C)=NC(SC)=C(C#N)[C@@H]1c1ccccc1 103874815 CNXFTTYHJOPWLM-JEFCNZTNSA-N 314.410 4.149 50 1 DIGF O=C1C[C@@]2(CCCC[C@H]2Cl)Oc2c1ccc1c2CCCC1 587502993 VODXOOUSCIVHCA-SJLPKXTDSA-N 304.817 4.451 50 1 DIGF N#CSc1c(-c2ccccc2F)[nH]c2c(C(=O)O)cccc12 587637747 PFFMZVWEWQEGRQ-UHFFFAOYSA-N 312.325 4.245 50 1 DIGF CCCCCCCCCC(=O)Oc1cccc2c1C(=O)OC2=O 84672490 SXOXURRPXIHJKS-UHFFFAOYSA-N 318.369 4.043 50 1 DIGF Cc1c(CCCl)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586985772 JUURDDFDDYPVPO-UHFFFAOYSA-N 323.779 4.242 50 1 DIGF N#C/C(=C/c1ccccc1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587187395 GDCFHHRMEIKDHZ-WDZFZDKYSA-N 324.727 4.189 50 1 DIGF O=C1C[C@H](CCCBr)Oc2c1ccc1c2CCCC1 587501801 YJWTUXKDLMLYFI-LBPRGKRZSA-N 323.230 4.074 50 1 DIGF COc1ccc(-c2[nH]c3c(C(=O)O)cccc3c2CCl)cc1 587638077 IRLUOVOXNRMSQD-UHFFFAOYSA-N 315.756 4.281 50 1 DIGF CCCCCC(=O)N(NC(=O)c1ccc(CC)cc1)C(C)(C)C 39130967 KOPLUAQUCVXMAW-UHFFFAOYSA-N 318.461 4.101 50 1 DIGF C=C1CCC=C(C)CC[C@@H]2C(C=O)=C[C@H](C=C(C)C)[C@@H](O)[C@@H]12 2356681493 WGIBCPUMAZHVMA-OJAHFUOMSA-N 300.442 4.378 50 1 DIGF CC(C=O)=C[C@@H](C1=C(C)CCCC1(C)C)[C@H]1C=C(C)C(=O)O1 2356693027 VIJGCIHLYOSADX-HZPDHXFCSA-N 302.414 4.146 50 1 DIGF N#CC(=C1SSN=C1Cl)c1nc2ccccc2s1 2356854187 RMMYDBYQBGYXAY-UHFFFAOYSA-N 309.828 4.478 50 1 DIGF C/C(C=O)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1 13374350 OZFTXBJNAKKHNE-KOOBQTROSA-N 312.365 4.044 50 1 DIGF N#C/C(=C/c1cccs1)CNC(=O)Nc1ccc(Cl)cc1 40567376 ABFQFJSBCBSTPZ-FLIBITNWSA-N 317.801 4.130 50 1 DIGF COc1cc(/C=C(\C#N)c2c[nH]c3ccccc23)cc(OC)c1 144797931 QFVORKBXMVHECB-VGOFMYFVSA-N 304.349 4.249 50 1 DIGF Cc1ccc(C2=CC=C(C=O)[C@H](c3ccc([N+](=O)[O-])cc3)C2)o1 40429124 CSISJBMSNFDIAO-KRWDZBQOSA-N 309.321 4.192 50 1 DIGF CC(=O)c1ccc2nc(/C(C#N)=C\c3ccc(C)cc3)[nH]c2c1 587187528 IFAHXIUXISEJMW-SXGWCWSVSA-N 301.349 4.138 50 1 DIGF CC(C)=CCC[C@]1(C)[C@H](O)CC[C@@]2(C=O)C(C=O)=C(C)CC[C@@H]21 2356452800 DHXUQAKKYIVUFU-YSTOQKLRSA-N 318.457 4.005 50 1 DIGF N#C/C=C1\C=C(c2ccccc2)N=C2Sc3ccccc3N21 101595449 CYMAADFHFNZTMW-GXDHUFHOSA-N 301.374 4.417 50 1 DIGF CC1(C)[C@@H]2CC[C@@]1(C)[C@@]1(S[S@]1=O)C21Cc2ccccc2C1 31905935 RPORBFLCXATWJC-WTFQOOOSSA-N 318.507 4.335 50 1 DIGF [C-]#[N+]C1=C(C)Nc2onc(C)c2[C@H]1c1cc2c(C)[nH]nc2cc1F 473183107 MQFDMOPYKXZYLJ-OAHLLOKOSA-N 323.331 4.015 50 1 DIGF C[C@H](Br)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587008037 GOLZHTSZFRTRPC-BYPYZUCNSA-N 311.076 4.177 50 1 DIGF CC1=C(C#N)[C@H](c2ccc(F)cc2)C2=C(O)c3ccccc3C2=N1 479940 BZXQWPSGYSWIAI-KRWDZBQOSA-N 316.335 4.492 50 1 DIGF CCS/C(Nc1ccccc1)=C(\C#N)C(=O)Nc1ccccc1 1857749819 GFQSECQRENBYAZ-FBMGVBCBSA-N 323.421 4.225 50 1 DIGF Cc1c(CCl)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586985473 IAFCRYZRWZSDER-UHFFFAOYSA-N 309.752 4.199 50 1 DIGF CC[C@@H]1O[C@H]2[C@@H](Cl)C[C@H]1[C@@H]2C=CCC=CCCCC(=O)O 2356796520 NIRVLEHWGGWFKS-WNZSCWOMSA-N 312.837 4.165 50 1 DIGF C/C(C=O)=C\CC[C@H](C)CCCC(=O)NCc1ccccc1 40833820 MSMRHXKVQCOSJT-KFXAOSDLSA-N 301.430 4.035 50 1 DIGF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCCC(C=O)=CC[C@@H]12 2356655430 FSANDMCDRZOJHJ-RBUKOAKNSA-N 314.425 4.456 50 1 DIGF O=C/C=C/c1cccc(OCc2ccc(Br)cc2)c1 29482551 UWIFWSJGYZQLFI-DUXPYHPUSA-N 317.182 4.240 50 1 DIGF C[C@]12C[C@H](CCl)[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@H]2O 2356309135 CADGCTOWBAPSFQ-LPSXLJMFSA-N 320.860 4.074 50 1 DIGF Cc1sc2c(c1C)CCN[C@@]2(CCl)c1cccc(F)c1 963032917 VSIUTYFUWKZBHR-INIZCTEOSA-N 309.837 4.132 50 1 DIGF CC1(C)[C@H]2CC[C@]3(C)Oc4ccc(O)cc4[C@]14C=C(C=O)CC[C@@]234 2356728739 TXSOHFJAYYPXHN-GFOJFJKKSA-N 324.420 4.136 50 1 DIGF O=C(O)c1cccc2c(Oc3ccccc3)c(CCl)[nH]c12 587637525 BQLQVLVTENZMEW-UHFFFAOYSA-N 301.729 4.397 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccc(CN=C=S)cc1 587919686 TZPVNCVXAMQBPJ-UHFFFAOYSA-N 313.809 4.351 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(CCl)cs1)O2 587411815 WFOOBVMCPQIYGM-MRXNPFEDSA-N 321.829 4.258 50 1 DIGF COc1ccc(Cl)cc1C#Cc1cccc(C=C(C#N)C#N)c1 587904504 NZHSAPMHESPLEU-UHFFFAOYSA-N 318.763 4.179 50 1 DIGF COc1ccc2[nH]cc(/C(C#N)=C/C=C/c3cccnc3)c2c1 653773263 SYXIRBKBFLVFJC-XEXQVEHGSA-N 301.349 4.192 50 1 DIGF COc1ccc(Cl)cc1C#Cc1cccc(F)c1C(=O)Cl 587915431 QOSLNVOSTRRBAY-UHFFFAOYSA-N 323.150 4.267 50 1 DIGF C=C1CC[C@H](C(=C)C)CC=C(C=O)CC[C@@H]2O[C@]2(C)CC[C@@H]1O 2356497365 LLWPOFJGFVFMKR-LWYYNNOASA-N 318.457 4.123 50 1 DIGF CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]13C=C(C=O)[C@H](CC[C@@H]12)C3 14619989 KTTWFPGCPBDNGC-OPLZCHAUSA-N 300.442 4.333 50 1 DIGF S=C=Nc1ccc(-c2noc(CCc3ccccc3)n2)cc1 28243959 FMLVUMVFSXHCJH-UHFFFAOYSA-N 307.378 4.256 50 1 DIGF CC(C)(C)[Si](C)(C)O[C@@]12C#C/C=C/C#CCC(=CCC1)C2=O 195357578 VNQJIBDWVUVYPF-FNQPIQQGSA-N 312.485 4.003 50 1 DIGF CC1(C)CCC[C@]2(C)[C@H](CC=C(C=O)CC=O)[C@@H](C=O)CC[C@H]12 2356674110 VOEKGBXENFNRQW-SOAMZJECSA-N 318.457 4.149 50 1 DIGF COc1ccc2cc(/C=N/NC(=O)Nc3ccccc3)ccc2c1 1644539 IMTVAKNFSMUIEQ-DEDYPNTBSA-N 319.364 4.004 50 1 DIGF Cc1c(Br)ccc2nc([C@H](Cl)CCl)[nH]c12 587009161 XYMNYMCCZIXCOM-SSDOTTSWSA-N 308.006 4.153 50 1 DIGF CC1(C)CCC[C@@]2(C)[C@H](CC=C(C=O)CC=O)[C@@]3(CC[C@H]12)CO3 2356493603 ZAWCPGMKVKTLKI-PIKOESSRSA-N 318.457 4.102 50 1 DIGF C=C1C(=O)O[C@H]2CC(C)=CCCC(C)=CCCC(C=O)=CC[C@@H]12 2356655429 FSANDMCDRZOJHJ-OALUTQOASA-N 314.425 4.456 50 1 DIGF Cc1cc(Br)c2[nH]c([C@H](Cl)CCl)nc2c1 587009152 XQCVGTMZBIJMIT-SSDOTTSWSA-N 308.006 4.153 50 1 DIGF C=C(Cl)[C@]1(C)OC(C)(C)[C@H](Br)C[C@@H]1Cl 2356719840 JIYDPDVHIGOLQZ-WEDXCCLWSA-N 302.039 4.067 50 1 DIGF C[C@]12C[C@H](CCl)[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC[C@@H]2O 2356309134 CADGCTOWBAPSFQ-GNGZPWGXSA-N 320.860 4.074 50 1 DIGF S=C(SSc1ccccn1)N1CCc2ccccc2C1 1857759135 GWPQVIBFCAJIOV-UHFFFAOYSA-N 318.492 4.165 50 1 DIGF O=C(c1cccc(CCl)c1)c1coc2cc([N+](=O)[O-])ccc12 587280053 HQOGCKOJICBFOI-UHFFFAOYSA-N 315.712 4.311 50 1 DIGF C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@]13C=C(C=O)[C@H](CC[C@@H]21)C3 238768216 DIURMAFIAYOVGU-BVMRNNIPSA-N 316.441 4.219 50 1 DIGF C[C@H](c1ccc(CBr)cc1)c1nc2cnccc2[nH]1 586972712 AIOSBAJLRAYQAQ-SNVBAGLBSA-N 316.202 4.005 50 1 DIGF O=C(NCCCl)Nc1ccc(OC2CCCCCC2)cc1 29047682 FJZMTIRJSZMFPP-UHFFFAOYSA-N 310.825 4.149 50 1 DIGF c1ccc([C@]23CCC[C@@H](OO[C@H](C4CCCCC4)OO2)O3)cc1 38158850 HSQFXKDGUVDNOX-SQNIBIBYSA-N 320.385 4.182 50 1 DIGF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@H]2CC[C@H](C2)[C@@H]1Cl 587462363 PWJOGRLEJCQRFQ-LVLBFYMRSA-N 320.816 4.086 50 1 DIGF C=C(C)[C@@H]1CC[C@]2(C)C[C@H](Br)C[C@@H](C)[C@@]2(O)C1 13379553 XNOFZVKLWOSSOU-RYPNDVFKSA-N 301.268 4.293 50 1 DIGF biogenic CC[C@@H]1O[C@H]2[C@@H](Cl)C[C@H]1[C@H]2C=CCC=CCCCC(=O)O 2356796517 NIRVLEHWGGWFKS-JLHDYFKBSA-N 312.837 4.165 50 1 DIGF CC1=C(C/C=N/NC(=O)CCCCCC(=O)O)C(C)(C)CCC1 95809743 FNFNDPOZBRCKFO-CPNJWEJPSA-N 322.449 4.040 50 1 DIGF CC(C)Oc1ccc2nc(/C(C#N)=C/c3ccccc3)[nH]c2c1 587187216 FAXPDNSACMYNKM-XNTDXEJSSA-N 303.365 4.414 50 1 DIGF C[C@]1(c2ccc(F)cc2)CC(c2ccc(F)cc2)=CC(N)=C1C#N 40834003 JEWKKDILNDHPQQ-HXUWFJFHSA-N 322.358 4.446 50 1 DIGF C[C@H](Cl)C(=O)n1cc(-c2ocnc2Cl)c2ccccc21 103215041 WACSCBKBXIOEIF-QMMMGPOBSA-N 309.152 4.217 50 1 DIGF N#CSc1c(-c2ccccc2F)[nH]c2cccc([N+](=O)[O-])c12 587646063 SJJJYADUFYCXJL-UHFFFAOYSA-N 313.313 4.455 50 1 DIGF CN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(C#N)CC[C@]4(C)[C@H]3CC[C@@]21C 95554114 GDFGKYRSIUMPCQ-JOTVOLILSA-N 324.468 4.220 50 1 DIGF COc1cc2nc([C@@H](Br)C(C)(C)F)[nH]c2cc1C 587086945 JUNXWWBUBDIFQX-LLVKDONJSA-N 315.186 4.064 50 1 DIGF CC1=CCCC(C=O)=CCC[C@H](CO)[C@H]2C[C@@H](CC1)C(C)(C)O2 2356510126 OCMSXDINEKCCAU-GUDVDZBRSA-N 320.473 4.204 50 1 DIGF CC(C=O)=CCC=C(C)[C@@H]1CC[C@@H]2CCC=C3C(=O)OC[C@H]3[C@@H]21 2356542719 CKGRYQXSBHOJSK-DKKFBQAASA-N 314.425 4.004 50 1 DIGF CCCCCCCCC[C@@]1(OC)CC[C@H](CC(=O)OC)OO1 43920035 OFSOKSRWPVKODR-WBVHZDCISA-N 316.438 4.144 50 1 DIGF Cc1ccc(/C=C(/C#N)c2nc3cc(F)c(F)c(F)c3[nH]2)cc1 587187857 LPPNZSKBHVYCMR-WDZFZDKYSA-N 313.282 4.353 50 1 DIGF N#CSc1c(-c2ccc(F)cc2)[nH]c2cc([N+](=O)[O-])ccc12 587645976 PFSWWZHOJOJOMQ-UHFFFAOYSA-N 313.313 4.455 50 1 DIGF CCCCCC(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C 38960682 QEVLRKKDPFKKNL-UHFFFAOYSA-N 318.461 4.156 50 1 DIGF CC1(C)[C@@H](Cl)CC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(=O)OC[C@@H]21 95603988 BFDCQNFXWQTSPC-PVIIJVKYSA-N 300.826 4.372 50 1 DIGF CC(C)Oc1ccc2nc(/C(C#N)=C\c3ccccc3)[nH]c2c1 587187215 FAXPDNSACMYNKM-GDNBJRDFSA-N 303.365 4.414 50 1 DIGF CC1=C(C#N)[C@H](CC(C)C)C(C(=O)Nc2ccccc2C)=C(C)N1 1857604649 RJCWVOBTJLGEPJ-INIZCTEOSA-N 323.440 4.271 50 1 DIGF CCC(CC)[C@H]1OO[C@H]2CCC[C@](c3ccccc3)(OO1)O2 38158883 PCRDZZVWDRSEKX-YESZJQIVSA-N 308.374 4.038 50 1 DIGF CC1=C(C#N)[C@@H](c2ccc(N(C)C)cc2)C2=C(O)CCCC2=N1 103521265 HSXLWYRZLOBKNZ-GOSISDBHSA-N 307.397 4.084 50 1 DIGF CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@H]2CC[C@H](C2)[C@H]1Cl 587462364 PWJOGRLEJCQRFQ-OODIPLFNSA-N 320.816 4.086 50 1 DIGF CC(C)=CCC[C@@H](C)[C@H]1[C@H](C=O)/C(C=O)=C\C/C=C(\C)C[C@H]1O 34027213 NGHFQFIGCIVZAK-MOJPMCHASA-N 318.457 4.027 50 1 DIGF Brc1ccc(C2OOC3(CCCCC3)OO2)cc1 43617226 CESZSZULUIGMRY-UHFFFAOYSA-N 315.163 4.018 50 1 DIGF Cc1ccc(/C=C(/C#N)c2nc3c(C)cnc(Cl)c3[nH]2)cc1 587187139 CSMHWHWWAWZMKG-QPEQYQDCSA-N 308.772 4.292 50 1 DIGF CC=C(C=O)CC[C@@]1(C)[C@@H]2CCC=C3C(=O)OC[C@]32CC[C@H]1C 2356553914 HQZFZAIOHQONTD-IXMYUCAJSA-N 316.441 4.228 50 1 DIGF CC1=C(C/C=N/NC(=O)c2ccccc2O)C(C)(C)CCC1 95808635 GXWITCYTFCZOLD-XDHOZWIPSA-N 300.402 4.025 50 1 DIGF N#CC(C#N)=Cc1cccc(Oc2ncc(Cl)c(Cl)n2)c1 1857595287 DOVPIKAMOQWGNW-UHFFFAOYSA-N 317.135 4.006 50 1 DIGF CC1(C)CCC[C@]2(C)[C@@H]3CCC(=C(C=O)CO)C=C3CC[C@@H]12 2356689906 DZRCZGSKSCJAQO-WSTZPKSXSA-N 302.458 4.437 50 1 DIGF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1C[C@@H](Cl)C2=O 2356735882 KZGAWCNISQUJCJ-GZXFCSGKSA-N 320.860 4.305 50 1 DIGF CCCc1c(O)ccc2c1O[C@]1(CCC[C@@]1(C)CCl)CC2=O 587461203 QPLLKJPMSGRWPR-ZWKOTPCHSA-N 322.832 4.478 50 1 DIGF C=CCc1ccc(O)c(-c2ccc(OC)c(CC=CC=O)c2)c1 2356381249 FGGMUXRNBCXUPD-UHFFFAOYSA-N 308.377 4.094 50 1 DIGF C/C=C(/C=O)CC[C@@]1(C)[C@H](C)CC[C@@]23COC(=O)C2=CCC[C@@H]31 238739883 HQZFZAIOHQONTD-RHRPYDBBSA-N 316.441 4.228 50 1 DIGF CCCc1c(O)ccc2c1O[C@](CCl)(C1(C)CC1)CC2=O 587459302 NZYCEQDQSBLPDE-QGZVFWFLSA-N 308.805 4.088 50 1 DIGF CCCC[C@H](Cl)C(=O)C(Cl)=C(Cl)Br 2356494740 PPVKEUQLUHYWNS-YFKPBYRVSA-N 308.430 4.395 50 1 DIGF C=C1CCC=C(C)CC[C@@H]2C(C=O)=C[C@H](C=C(C)C)[C@H](O)[C@@H]12 2356681494 WGIBCPUMAZHVMA-RNQOJCNYSA-N 300.442 4.378 50 1 DIGF COc1ccccc1-c1cccc(NC(=O)C(Cl)Cl)c1 95560370 IUKSBPJOSIPNQR-UHFFFAOYSA-N 310.180 4.104 50 1 DIGF FC(F)(F)c1cc(Cl)c2[nH]c(CBr)nc2c1 586972373 OKMNKLPAAIEWBY-UHFFFAOYSA-N 313.504 4.130 50 1 DIGF Cc1cc2nc(CCCCBr)[nH]c2cc1Cl 586972505 VFWBXZKSSCVUCT-UHFFFAOYSA-N 301.615 4.242 50 1 DIGF Cc1cnc(Cl)c2[nH]c([C@H](Br)C(C)(C)F)nc12 587087010 KYXTVAKZRZWYJH-QMMMGPOBSA-N 320.593 4.104 50 1 DIGF C=CCC[C@@]1(CCl)CC(=O)c2ccc(O)c(CCC)c2O1 587458043 FSWRBAGLPVJBCG-KRWDZBQOSA-N 308.805 4.254 50 1 DIGF CC/C=C/[C@H](CC)C[C@]1(C)C[C@H](CC)[C@@H](CC(=O)OC)OO1 140109737 CWUVZQMWRPJSFS-JZYFZANXSA-N 312.450 4.437 50 1 DIGF Cc1ccc(/C=C(/C#N)c2nc3ccc4ncccc4c3[nH]2)cc1 587188388 RBKKMXVEYHJQPJ-PTNGSMBKSA-N 310.360 4.484 50 1 DIGF C=C(C)[C@H]1CCC(C)=CCC[C@@]2(C)O[C@@H]2CCC(C=O)=C[C@@H]1O 1857626378 LCBUQKCOEKDFNY-IYWMVGAKSA-N 318.457 4.123 50 1 DIGF O=C(NNc1ccc(F)cc1)c1cccc2c1oc1ccccc12 34778435 PANHUERFNKETMI-UHFFFAOYSA-N 320.323 4.482 50 1 DIGF COc1ccc(SSc2n[nH]c(-c3ccccc3)n2)cc1 103213171 HBEGGXCUKQDPGU-UHFFFAOYSA-N 315.423 4.280 50 1 DIGF CO[C@H]1O[C@]2(c3ccc(Cl)cc3)CC[C@H]3CCCC[C@@]13OO2 101377278 JRWHJAAOWRGCQA-ISWURRPUSA-N 324.804 4.167 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccc(/C=C\C#N)c(F)c1 587916095 CCDXKQNEEUEBAT-IHWYPQMZSA-N 311.743 4.424 50 1 DIGF COc1ccc(Cl)cc1C#Cc1cccc(CC(=O)Cl)c1 587904377 KMNSTVSDJCWLAO-UHFFFAOYSA-N 319.187 4.056 50 1 DIGF CC1(C)CC[C@H](Cl)[C@@]12c1ccc(F)cc1C[C@@H]1CCCN12 963101228 JOXHVEXZHODOQW-ZVZYQTTQSA-N 307.840 4.469 50 1 DIGF CC1(C)CCC[C@]2(C)[C@H](CCC3=CC(=O)OC3)C(C=O)=CC[C@@H]12 14486882 FURMTLFRXKAGLX-FUHIMQAGSA-N 316.441 4.228 50 1 DIGF biogenic CCCc1c(O)ccc2c1O[C@](CCl)([C@@H](C)CC)CC2=O 587460679 VOSIFRHUDTZNFV-APPDUMDISA-N 310.821 4.334 50 1 DIGF COc1ccc(Cl)cc1C#Cc1cscc1C(=O)Cl 587920317 DABMDFBKHYWXQD-UHFFFAOYSA-N 311.189 4.189 50 1 DIGF CC(C)(C)c1ccc2nc(/C(C#N)=C/c3ccccc3)[nH]c2n1 587187374 GDWMZBMSXZZYIZ-SDNWHVSQSA-N 302.381 4.320 50 1 DIGF Cc1ccc(/C=C(/C#N)c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)cc1 587188983 ZCLNRGCPAPZGNW-ZSOIEALJSA-N 318.336 4.152 50 1 DIGF CC(C)=CCC[C@@]1(C)[C@@H]2CCC(C)=C(C=O)[C@]2(C=O)CC[C@H]1O 2356452801 DHXUQAKKYIVUFU-ZGXWSNOMSA-N 318.457 4.005 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(CCl)cs1)O2 587411813 WFOOBVMCPQIYGM-INIZCTEOSA-N 321.829 4.258 50 1 DIGF Cc1cc(Br)c2[nH]c([C@H](C)Br)nc2c1 587008032 FZEMJBOVJOCWKP-LURJTMIESA-N 318.012 4.090 50 1 DIGF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(CO1)[C@@H]2C/C=C(/C=O)CC=O 3931352 ZAWCPGMKVKTLKI-NOFOYWHNSA-N 318.457 4.102 50 1 DIGF CCOc1ccc(/C=C(\C#N)c2cc(OC)cc(OC)c2)cc1 1772639827 IUOQAAZBAMFGSR-CXUHLZMHSA-N 309.365 4.167 50 1 DIGF ClC[C@H](Cl)c1nc2c3cccnc3c3ncccc3c2[nH]1 587008404 ONOOTGWZTQPPED-JTQLQIEISA-N 317.179 4.178 50 1 DIGF C=CCSS/C=C/C[S@@](=O)Cc1ccc(OC)cc1 40975673 LAZTYGPMPXTLAJ-KBMDHIKASA-N 314.497 4.025 50 1 DIGF CCO/C(O)=C1\C(C)=NC(SC)=C(C#N)[C@H]1c1ccccc1 103874811 CNXFTTYHJOPWLM-PWVLXBNSSA-N 314.410 4.149 50 1 DIGF CCCCCc1c(CBr)[nH]c2c(C(=O)O)cccc12 587637279 ZPZFWXXXJMGPMP-UHFFFAOYSA-N 324.218 4.494 50 1 DIGF CC(C)=CCC/C(C)=C/CCC1=CC[C@@H]2C(=O)OC(=O)[C@@H]2C1 100834692 BZVOJBNKYQYFHZ-HUIKVCRJSA-N 302.414 4.495 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(CCl)cs1)O2 587411166 RLOQMESPAVWTDL-ZDUSSCGKSA-N 307.802 4.084 50 1 DIGF COc1ccc(Oc2ccc(OCCSC#N)cc2)cc1 96935372 TZQGQMDNCVUABP-UHFFFAOYSA-N 301.367 4.081 50 1 DIGF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@]3(C)O)[C@@]2(C)C=CC=C(C)C=O 2356402714 OAIHJXPEYJVLCP-NADOGSGZSA-N 300.442 4.067 50 1 DIGF COc1cc2c3c(c1)O[C@](CCl)(C1CCCCC1)[C@@H](C2)C3=O 587422092 PFIKWWVIUYIMRS-KBXCAEBGSA-N 320.816 4.001 50 1 DIGF CC(C)(F)[C@H](Br)c1nc2cccc(Cl)c2[nH]1 587087579 RUAFKKPYGXTZQL-SECBINFHSA-N 305.578 4.400 50 1 DIGF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(CO1)[C@@H]2C/C=C(\C=O)CC=O 95486334 ZAWCPGMKVKTLKI-UEBSNGTPSA-N 318.457 4.102 50 1 DIGF biogenic,in-vitro CCCCC[C@H]1CO[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 169359081 NQSOSVGWQDBEGM-WREXDLNZSA-N 324.461 4.429 50 1 DIGF CC(C)c1cc(OC(C)(C)C)n(-c2ccnc(CCl)n2)c1O 587941652 WUUPDEVLTSEJKI-UHFFFAOYSA-N 323.824 4.012 50 1 DIGF CC1(C)CCC[C@]2(C)[C@H]1CC[C@]1(CO1)[C@@H]2C/C=C(/C=O)CC=O 38278075 ZAWCPGMKVKTLKI-FDAPSZIRSA-N 318.457 4.102 50 1 DIGF endogenous,in-man N#C/C(=C\c1c[nH]c2ccccc12)C(=O)c1c[nH]c2ccccc12 95592944 KAIHDMDITCAQCA-UKTHLTGXSA-N 311.344 4.439 50 1 DIGF [C-]#[N+]C(=C\c1ccc(O)cc1)/C(=C\c1ccc(O)c(O)c1)[N+]#[C-] 195771583 ZEVJVXZODXFQEV-CKOAPEAFSA-N 304.305 4.024 50 1 DIGF Clc1cc2nc(/C=C/CBr)[nH]c2cc1Cl 586974087 QKCRZPKBUHIWSC-OWOJBTEDSA-N 305.990 4.278 50 1 DIGF CCc1c(CCl)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586986773 URCFBWKOYHJCBE-UHFFFAOYSA-N 323.779 4.453 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1ccc(C)s1)O2 587410795 PMXARGGXEICVPN-INIZCTEOSA-N 321.829 4.047 50 1 DIGF CCCCCC[C@]1(CC)C[C@@H](CC)[C@@H](CC(=O)OC)OO1 2356796738 NMMGVULGJAPPLU-BFYDXBDKSA-N 300.439 4.415 50 1 DIGF COc1ccc2cc([C@H](C)C(=O)NN=C3CCCCC3)ccc2c1 1857766997 SALISVVUWBLVQU-AWEZNQCLSA-N 324.424 4.388 50 1 DIGF CCCCCCCCCCCCNNC(=O)c1ccncc1 103244430 MPNHEYQELDBSGV-UHFFFAOYSA-N 305.466 4.237 50 1 DIGF CCOC(=O)[C@H](Cl)c1[nH]c2cc(Cl)c(F)cc2c1C 587628057 GRJUAXHHSYCZHI-LLVKDONJSA-N 304.148 4.112 50 1 DIGF Cc1cnc(Cl)c2[nH]c([C@@H](Br)C(C)(C)F)nc12 587087005 KYXTVAKZRZWYJH-MRVPVSSYSA-N 320.593 4.104 50 1 DIGF Cc1ccc(/C=C(\C#N)c2nc3c(cnc4ccccc43)[nH]2)cc1 587187014 ANHGNTIQADFMOT-XNTDXEJSSA-N 310.360 4.484 50 1 DIGF CC(C=O)=C[C@@H](C1=C(C)CCCC1(C)C)[C@@H]1C=C(C)C(=O)O1 2356693025 VIJGCIHLYOSADX-CVEARBPZSA-N 302.414 4.146 50 1 DIGF CC1(C)O[C@](C)(C=CCl)[C@H](Cl)C[C@H]1Br 2356704455 UZDVEPSWHCPIPM-NQMVMOMDSA-N 302.039 4.067 50 1 DIGF C=C(C)[C@H]1CC[C@]23C=C(C=O)[C@H](CC[C@H]2[C@]1(C)CCC(=O)O)C3 238786611 AVMDINWQUHLKEA-YTYFBAJQSA-N 316.441 4.385 50 1 DIGF C=C1CC[C@@H]([C@H](C)CCC=C(C)C)[C@H]2C(C=O)=CC[C@@H]1[C@H]2O 140639413 FFPXYBGZJNLIRP-RBUQIHAASA-N 302.458 4.457 50 1 DIGF CC(C)=C[C@@H]1CC[C@]2(C)[C@@H](Br)CC[C@@](C)(O)[C@@H]12 14618440 NEJWBGSUEYGAGE-BTFPBAQTSA-N 301.268 4.293 50 1 DIGF COc1ccc([C@H]2C(C#N)=C(C)N=C3CCCC(O)=C32)c(OC)c1 103996967 ITBZWDLOWVLNHK-SFHVURJKSA-N 324.380 4.036 50 1 DIGF Fc1c(Cl)cc2nc(CCCCBr)[nH]c2c1F 586972343 MXBRBUJZPIASSO-UHFFFAOYSA-N 323.568 4.212 50 1 DIGF CC(C)(F)[C@H](Br)c1nc2ccc(Cl)cc2[nH]1 587087222 NEUBYKPYYFSUDO-SECBINFHSA-N 305.578 4.400 50 1 DIGF CCOc1cc(/C(=C/C#N)c2ccc(N(C)C)cc2)ccc1OC 35949577 RVFVEXXATYJAGA-LDADJPATSA-N 322.408 4.115 50 1 DIGF CC1(C)[C@@H]2CC[C@@]1(C)[C@@]1(S[S@@]1=O)C21Cc2ccccc2C1 31905934 RPORBFLCXATWJC-DJXDEVDJSA-N 318.507 4.335 50 1 DIGF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC=C(C=O)C(=O)O 2356523877 IBJTZZZMCXXTHM-GPMSIDNRSA-N 304.430 4.385 50 1 DIGF CC1(C)CCC[C@]2(C)[C@H]3CCC(=C(C=O)CO)C=C3CC[C@H]12 2356689904 DZRCZGSKSCJAQO-NLWGTHIKSA-N 302.458 4.437 50 1 DIGF N#C/C(=C\c1ccccc1)c1nc2cc(C#N)cc(Cl)c2[nH]1 587188448 SYWDZIYDFYXMRV-AWNIVKPZSA-N 304.740 4.152 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(N=C=S)c1)O2 587410110 LDGALZQVBWWXGJ-SFHVURJKSA-N 324.405 4.192 50 1 DIGF CC(C)[C@@]12C=C3CC[C@@H]4[C@](C)(CCC[C@@]4(C)CO)[C@]3(CC1)OO2 85665858 NVECILAMICWAEO-VYJAJWGXSA-N 320.473 4.401 50 1 DIGF biogenic,in-vitro C[C@@H]1CC[C@@](C)(C(=O)NNc2cccc3ncccc23)C1(C)C 40835127 JIVYGMRITUKYBV-YJYMSZOUSA-N 311.429 4.140 50 1 DIGF CC(C)=CCCC(C)=CCCC1=CC[C@H]2C(=O)OC(=O)[C@H]2C1 1857624559 BZVOJBNKYQYFHZ-SJORKVTESA-N 302.414 4.495 50 1 DIGF COc1ccc(/C(C#N)=C2/C=C(Cl)C(=NO)C=C2Cl)cc1 254129513 QMLYOPFBIJNSGD-HNQGUREQSA-N 321.163 4.062 50 3 DIGF COc1ccc(C(C#N)=Cc2ccc(N(C)CCC#N)cc2)cc1 1857624275 BFPANPWMNCFSHN-UHFFFAOYSA-N 317.392 4.109 50 1 DIGF CCC(CC)(C(=O)Cl)C(=O)c1coc2cc([N+](=O)[O-])ccc12 587279559 LKSITZBKGVKNEC-UHFFFAOYSA-N 323.732 4.096 50 1 DIGF O=C(c1ccc(CCl)cc1)c1coc2cc([N+](=O)[O-])ccc12 587279864 FGEZPXHNIFQDFL-UHFFFAOYSA-N 315.712 4.311 50 1 DIGF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C(C=O)[C@@H](O)OC 2356723749 SNQLYRCMGSUTMV-HLNWXESRSA-N 320.473 4.265 50 1 DIGF O=C(N/N=C/c1ccc(Cl)cc1)Nc1ccccc1Cl 103172903 ZXWSCQMEKONCDL-RQZCQDPDSA-N 308.168 4.149 50 1 DIGF CCCCC[C@H]1CO[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 169359079 NQSOSVGWQDBEGM-JXBLTTDBSA-N 324.461 4.429 50 1 DIGF COc1ccc(-c2cccc(NC(=O)C(Cl)Cl)c2)cc1 95561930 MDMSYYOEAALLDH-UHFFFAOYSA-N 310.180 4.104 50 1 DIGF C=C(C)[C@H](O)CC[C@]1(C)C=CC[C@]2(C)O[C@@H]2CCC(C=O)=CC1 2356722204 ACQYLNJYSCYZAF-WTGUMLROSA-N 318.457 4.123 50 1 DIGF CC(C)(OO)[C@H]1Cc2cc3[nH]c4ccccc4c3cc2[C@@H](O)C1 238772836 LUVDGCKXUWOVBT-SGTLLEGYSA-N 311.381 4.185 50 1 DIGF C=CCSSC=CC[S@@](=O)Cc1ccc(OC)cc1 1857623592 LAZTYGPMPXTLAJ-LJQANCHMSA-N 314.497 4.025 50 1 DIGF CC(C)=C(C)CC[C@@]1(C)Nc2ccc(C(N)=O)cc2C[C@@H]1Cl 2356341710 VAORPCKVEJRDBE-FUHWJXTLSA-N 320.864 4.256 50 1 DIGF CC1(C)CCC[C@]2(C)[C@@H]3CC=C(C=O)C[C@@H](O)CC3=CC[C@@H]12 2356397699 QMWWPJQKMMFEGS-FTEYMNFISA-N 302.458 4.435 50 1 DIGF CCN(CC)c1cccc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1 299859905 GCZWPOMKQUEIFN-FOWTUZBSSA-N 316.408 4.473 50 1 DIGF Cc1[nH]c2cc(F)cc(F)c2c(=O)c1CCCCCCCl 222373709 HABSPFOYVFRIOU-UHFFFAOYSA-N 313.775 4.456 50 1 DIGF N#C/C(=C\c1ccccc1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587188566 TUWAMMBSIHDNGC-RMKNXTFCSA-N 317.245 4.183 50 1 DIGF CNC(=O)c1ccc2c(c1)[C@H](Cl)c1ccccc1[C@@H]2Cl 26498835 LHIXATBKIDLISN-LSDHHAIUSA-N 306.192 4.016 50 1 DIGF COc1ccc(Cl)cc1C#Cc1cnc(CCl)c(F)c1 587916099 CCMCZDBYOASECA-UHFFFAOYSA-N 310.155 4.021 50 1 DIGF C=C1C(C)=C(C#N)C(=O)N1c1cc(Cl)c(Cl)cc1Cl 64499035 IHFFCVWNHOVMTR-UHFFFAOYSA-N 313.571 4.347 50 1 DIGF C=C1CCC[C@@H]2[C@@](C)([C@@H]3C=C(C=O)CC(=O)O3)[C@H](C)CC[C@@]12C 85692883 DOLQTXSAYDTTPC-GVJFSJSTSA-N 316.441 4.226 50 1 DIGF C=C(C)[C@@H]1CC[C@@]23C=C(C=O)[C@@H](CC[C@H]2[C@]1(C)CCC(=O)O)C3 2356575109 AVMDINWQUHLKEA-MBKANNOKSA-N 316.441 4.385 50 1 DIGF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)[C@H]1CC[C@H](C1)[C@H]2Cl 587502207 UGFANFYQPRSLIG-SPWGLZBTSA-N 316.828 4.307 50 1 DIGF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@H]1OOCC=C1C 2356605236 YSIWCSGRHGCCHJ-VAVNGKDRSA-N 320.473 4.423 50 1 DIGF CCCc1c(O)ccc2c1O[C@](CCl)(C1CCC1)CC2=O 587461855 UNLHBLOPRPKIES-QGZVFWFLSA-N 308.805 4.088 50 1 DIGF CC(C)(F)[C@H](Br)c1nc2cc(F)cc(F)c2[nH]1 587087523 RGJBJMUBVDIRFL-SECBINFHSA-N 307.113 4.025 50 1 DIGF COc1ccc([C@@]2(OC)C=CC3(CCCCCC3)OO2)cc1 38158538 CGVAQRCDFYOTNU-GOSISDBHSA-N 304.386 4.105 50 1 DIGF CCO/N=C/Nc1cc(Cl)c(OCCCl)c(Cl)c1 103184574 YLDPOTJWYBZNCX-UHFFFAOYSA-N 311.596 4.003 50 1 DIGF CC(C)=CCC[C@]1(C)[C@@H](O)CC[C@]2(C=O)C(C=O)=C(C)CC[C@@H]12 238737474 DHXUQAKKYIVUFU-MUGJNUQGSA-N 318.457 4.005 50 1 DIGF C=C(C)[C@H]1CC/C(C)=C/CC[C@@]2(C)O[C@@H]2CC/C(C=O)=C/C1=O 95596233 XENVQFOPZUXMMN-JTRFQCNSSA-N 316.441 4.331 50 1 DIGF C=C(C)[C@@H]1CC[C@]2(C)[C@H](Br)CC[C@@](C)(O)[C@@H]2C1 2356789424 DHDVAVKPPXGHEQ-ARILJUKYSA-N 301.268 4.293 50 1 DIGF O=C(N/N=C/c1cccc2ccccc12)c1coc2ccccc12 73310608 XKANSZNFKQXBHN-CIAFOILYSA-N 314.344 4.350 50 1 DIGF O=C(Nc1ccc(SC(F)(F)F)cc1)C(Cl)Cl 64490711 BDVDIKBCLJJFSP-UHFFFAOYSA-N 304.120 4.041 50 1 DIGF CC1([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587496864 GLXTUTOCGJUWHR-SFHVURJKSA-N 304.817 4.308 50 1 DIGF C=C1CCC[C@@H]2[C@@](C)([C@@H]3C=C(C=O)C[C@H](O)O3)[C@H](C)CC[C@@]12C 85692875 YMFVJKUBSNKLGJ-GYNGXATPSA-N 318.457 4.018 50 1 DIGF CCc1[nH]c2ccc(F)c(Cl)c2c1CCBr 587627625 GCRAALRDRNUNOY-UHFFFAOYSA-N 304.590 4.460 50 1 DIGF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1C(=O)Cl 587916302 GTPADQVWPWSOMM-UHFFFAOYSA-N 323.150 4.267 50 1 DIGF C=C(C)[C@@H]1C/C=C(/C=O)CC[C@H]2O[C@]2(C)CC[C@@H](O)C(=C)CC1 205373208 LLWPOFJGFVFMKR-LLEHLTLKSA-N 318.457 4.123 50 1 DIGF O=C1c2ccccc2-c2c(CCCCl)cnc3ccc(O)c1c23 586986232 PRKFCVKODABORV-UHFFFAOYSA-N 323.779 4.323 50 1 DIGF O=C(O)c1cccc2c(CCCl)c(-c3ccc(O)cc3)[nH]c12 587638512 MPJRXHASCDYOOS-UHFFFAOYSA-N 315.756 4.020 50 1 DIGF CC1(C)C[C@@H]([C@]23C[C@H]2C[C@](C)(O)C3)CC[C@H]1Br 2356672966 DFPDSQVEWPQCNC-SIJPQNPESA-N 301.268 4.127 50 1 DIGF c1ccc([C@]23OOC4(CCCCC4)OO[C@H]2[C@@H]2CC[C@@H]3C2)cc1 169313315 VZNMPOSJQZQXCH-VYCZESIESA-N 316.397 4.251 50 1 DIGF c1ccc([C@@H]2OO[C@H]3[C@H]4CC[C@@H](C4)[C@@]3(c3ccccc3)OO2)cc1 253632571 AHWYYKFVIQCORM-AEEMCCEDSA-N 324.376 4.289 50 1 DIGF c1ccc([C@]23CCC[C@@H](OO[C@@H](C4CCCCC4)OO2)O3)cc1 169330410 HSQFXKDGUVDNOX-KURKYZTESA-N 320.385 4.182 50 1 DIGF O=C1C[C@@](CCl)(CCCl)Oc2c1ccc1c2CCCC1 587498346 NEHNUIZWKDTMFC-MRXNPFEDSA-N 313.224 4.137 50 1 DIGF CC1(C)CC[C@H](Cl)[C@@]12c1ccc(F)cc1C[C@H]1CCCN12 963101223 JOXHVEXZHODOQW-HFTRVMKXSA-N 307.840 4.469 50 1 DIGF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC=C(C)C=O 2356626174 MTXBOUHFHLZZDV-RAUXBKROSA-N 318.457 4.474 50 1 DIGF COc1cccc(/C=N/NC(=O)Nc2cccc3ccccc23)c1 53313585 FEBQNKJCBAUCKX-DEDYPNTBSA-N 319.364 4.004 50 1 DIGF CCO[P@@](=O)(CCCCCCN=C=S)c1ccccc1 1857767957 TTWCVMGJNYLEOC-IBGZPJMESA-N 311.387 4.290 50 1 DIGF N#CC1=C(N)OC2=C(CCC3=C2CCCC3)[C@H]1c1ccsc1 72136242 PINURAWMFQKQNG-MRXNPFEDSA-N 310.422 4.474 50 1 DIGF Cc1ccc([C@H](CN=C=S)COC(=O)CC(C)(C)C)cc1C 26837641 RYUMUZSHXSWRHX-MRXNPFEDSA-N 319.470 4.469 50 1 DIGF BrCc1nc2ccc(Oc3ccccc3)cc2[nH]1 586972036 CJBUXRYGNITCQS-UHFFFAOYSA-N 303.159 4.250 50 1 DIGF CN1CCc2c(Br)cccc2[C@@H]1CCCCCl 963280193 NPJVCXIOMMAVSB-AWEZNQCLSA-N 316.670 4.387 50 1 DIGF N#C/C(C(=O)Nc1ccc(-c2cccs2)cc1)=C(/O)C1CC1 100785265 JQGASNCJLFNHTL-PEZBUJJGSA-N 310.378 4.099 50 1 DIGF CNC(=O)c1ccc2c(c1)[C@@H](Cl)c1ccccc1[C@@H]2Cl 26498843 LHIXATBKIDLISN-GJZGRUSLSA-N 306.192 4.016 50 1 DIGF CCC(CC)[C@H]1OO[C@H]2CCC[C@@](c3ccccc3)(OO1)O2 138289874 PCRDZZVWDRSEKX-ULQDDVLXSA-N 308.374 4.038 50 1 DIGF C[C@]1(C(=O)O)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C=C4C=O)CC[C@@H]12 100780649 DIURMAFIAYOVGU-OGTXFPKISA-N 316.441 4.219 50 1 DIGF endogenous,in-man CCCCCC(=O)N/N=C1\CCC[C@H]1CCCCCCC(=O)O 26003605 NGJHINKLVFWQHP-ZBQKJFDRSA-N 324.465 4.264 50 1 DIGF CC1(C)[C@H]2CC[C@]3(C)Oc4ccc(O)cc4[C@@]14C=C(C=O)CC[C@]234 2356728740 TXSOHFJAYYPXHN-HZEGPAAWSA-N 324.420 4.136 50 1 DIGF N#C/C(=C\c1ccc(Cl)cc1Cl)n1nnc2ccccc21 34074351 UTBBXVLVWZFMMG-KPKJPENVSA-N 315.163 4.260 50 1 DIGF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(CO1)[C@@H]2CC=C(C=O)CC=O 2356493601 ZAWCPGMKVKTLKI-HNBVOPMISA-N 318.457 4.102 50 1 DIGF C#CC=CCC=CC[C@@H]1O[C@H](CC)[C@H](Br)[C@@H]1Cl 2356388476 GYCLOTDSYCOVRX-ZOBORPQBSA-N 317.654 4.061 50 1 DIGF C/C(=N\NC(=O)Nc1nc2ccc(C)cc2s1)c1ccccc1 28823190 ALWBEAWVYZRZRT-UDWIEESQSA-N 324.409 4.150 50 1 DIGF CC(C)(C)OOCN(Cc1ccccc1)Cc1cccs1 43799827 DVUDUJRURBRBOP-UHFFFAOYSA-N 305.443 4.455 50 1 DIGF O=CC1=CC=C(c2cccs2)C[C@@H]1c1ccc([N+](=O)[O-])cc1 40835547 XBEKUSQFXRHVNV-MRXNPFEDSA-N 311.362 4.353 50 1 DIGF CC/C=C/[C@H](CC)C[C@@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1 43543849 CWUVZQMWRPJSFS-RUJCAILXSA-N 312.450 4.437 50 1 DIGF ClC[C@@H](Cl)c1nc2c3cccnc3c3ncccc3c2[nH]1 587008409 ONOOTGWZTQPPED-SNVBAGLBSA-N 317.179 4.178 50 1 DIGF CC(C)=CCC/C(C)=C/[C@@H]1C[C@@]12COC(=O)[C@H]1C(C=O)=CC[C@H]12 140191897 NXBLAUJJMPJWCT-OHLIEJDASA-N 314.425 4.004 50 1 DIGF C[C@H](CCC(=O)Cl)CC(=O)c1coc2cc([N+](=O)[O-])ccc12 587280016 YKNOZKYJHJNLSR-SECBINFHSA-N 323.732 4.096 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(N=C=S)c1)O2 587410109 LDGALZQVBWWXGJ-GOSISDBHSA-N 324.405 4.192 50 1 DIGF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@@]3(C)O)[C@]2(C)C=CC=C(C)C=O 2356402712 OAIHJXPEYJVLCP-DAUOMPHXSA-N 300.442 4.067 50 1 DIGF O=C(N/N=C/C1=C(Cl)c2ccccc2CCC1)c1ccccc1 299818787 AFXNLUUYUGJDFV-FYJGNVAPSA-N 324.811 4.389 50 1 DIGF C#CC=CC[C@H](Cl)[C@@H]1C[C@H](C=CC=CC)[C@H](OC(C)=O)C1 2356793815 HOFIQBMIXJOXAY-XWTMOSNGSA-N 306.833 4.264 50 1 DIGF C=C(c1ccccc1)[C@@H]1COC2(OO1)C1CC3CC(C1)CC2C3 43397098 YZVZZEPEBQFDHM-VSDHMQNDSA-N 312.409 4.199 50 1 DIGF N#C/C(=C/c1ccccc1)c1nc2cc(C#N)cc(Cl)c2[nH]1 587188450 SYWDZIYDFYXMRV-MLPAPPSSSA-N 304.740 4.152 50 1 DIGF CC(C)(F)[C@@H](Br)c1nc2ccc3ncccc3c2[nH]1 587087843 WKWBHCZDLBTHSE-LBPRGKRZSA-N 322.181 4.295 50 1 DIGF C=C1CC[C@H](C(=C)C)CC=C(C=O)CC[C@@H]2O[C@@]2(C)CC[C@@H]1O 2356497366 LLWPOFJGFVFMKR-MUGJNUQGSA-N 318.457 4.123 50 1 DIGF CCc1ccc(C2OOC(c3ccc(CC)cc3)OO2)cc1 42891501 NELPVNWBUHVIPA-UHFFFAOYSA-N 300.354 4.419 50 1 DIGF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@H]1C=C(C=O)C(C=O)=CC[C@H]12 2356506416 KONNXEJVCJUNNK-XUMLPFHTSA-N 300.442 4.500 50 1 DIGF CC(=O)N(CCSC#N)c1ccc(Oc2ccccc2)cc1 29546104 VSBHGEDTPMXPRE-UHFFFAOYSA-N 312.394 4.046 50 1 DIGF CC(C)=CCCC(C)=CCCC(=O)CCC=C(C=O)CCO 2356792812 GVJYJTHYXDLODN-UHFFFAOYSA-N 306.446 4.316 50 1 DIGF C[C@H](c1ccc(CBr)cc1)c1nc2cccnc2[nH]1 586972776 BGPGIWPFXRTRBX-SNVBAGLBSA-N 316.202 4.005 50 1 DIGF O=C/C=C\c1cccc(-c2cc3c4c(cccc4n2)CC3)c1F 587210715 WKQALASGQSFFDY-UTCJRWHESA-N 303.336 4.352 50 1 DIGF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)Cl)c1F 587916922 YQAYRHULBWTPEQ-UHFFFAOYSA-N 323.150 4.267 50 1 DIGF CCOc1cc(C(=CC#N)c2cccc(OC)c2)ccc1OC 1857623393 SLLFJRFQUSVCAS-UHFFFAOYSA-N 309.365 4.058 50 1 DIGF O=C(CC1CCCCCC1)NNc1c(Cl)cncc1Cl 84759561 WSXOBDFNMARPLU-UHFFFAOYSA-N 316.232 4.192 50 1 DIGF C=C(C)[C@@H]1CC[C@@]2(C)C[C@H](Br)C[C@H](C)[C@@]2(O)C1 166243685 XNOFZVKLWOSSOU-QRTUWBSPSA-N 301.268 4.293 50 1 DIGF CC(C)(F)[C@H](Br)c1nc2cnc3ccccc3c2[nH]1 587086852 HUTROSRBRUABJR-GFCCVEGCSA-N 322.181 4.295 50 1 DIGF Cc1ccc(/C=C(/C#N)c2nc3c(F)cnc(Cl)c3[nH]2)cc1 587188194 PLBFPWHJIZSHHR-WDZFZDKYSA-N 312.735 4.123 50 1 DIGF CC(=CCl)[C@@H]1CC(Cl)=C(C)[C@H](CBr)O1 2356794416 LEQOAOSTUKXRTL-UWVGGRQHSA-N 300.023 4.194 50 1 DIGF COC(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=O 2356596693 NXZZZYUALZNGOO-UHFFFAOYSA-N 312.409 4.422 50 1 DIGF Cc1ccc(/C=C(\C#N)c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)cc1 587188975 ZCLNRGCPAPZGNW-RIYZIHGNSA-N 318.336 4.152 50 1 DIGF CC1(C)CCC[C@@]2(C)[C@H]1CC=C1C[C@@H](O)CC(C=O)=CC[C@@H]12 238776224 QMWWPJQKMMFEGS-CGBFIWBNSA-N 302.458 4.435 50 1 DIGF C=C1C[C@H]([C@H](C)CCC=C(C)C)C[C@H]2C(C=O)=CC[C@H]1[C@@H]2O 2356674094 UZZGZSLOSSSRRL-CKMGUBGDSA-N 302.458 4.457 50 1 DIGF O=C(CCl)Nc1ccccc1-c1cc2c3c(cccc3n1)CC2 587209768 WYQQYNXLDXPBOM-UHFFFAOYSA-N 322.795 4.178 50 1 DIGF O=C(O)c1cccc2c(CCCl)c(-c3ccc(F)cc3)[nH]c12 587637690 NTMWDRGOANOUOI-UHFFFAOYSA-N 317.747 4.454 50 1 DIGF N#C/C(=C/c1ccccc1)c1nc2cc(Cl)nc(Cl)c2[nH]1 587188064 ODLQDBZGQZUTFH-POHAHGRESA-N 315.163 4.329 50 1 DIGF CC(C)(F)[C@H](Br)c1nc2ccc3ncccc3c2[nH]1 587087842 WKWBHCZDLBTHSE-GFCCVEGCSA-N 322.181 4.295 50 1 DIGF C[C@@H](Br)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587498970 KQOJMCYLSWJNQY-QLJPJBMISA-N 323.230 4.073 50 1 DIGF Cc1ccc(/C=N/NC(=O)CCc2ccc(C(C)(C)C)cc2)cc1 1857759490 LBFLMIYPQPSWNL-PXLXIMEGSA-N 322.452 4.375 50 1 DIGF C[C@@H](OC(=O)CCCCCCCCCCCCl)C(=O)O 1911580932 SFJAMELRYCBOPH-CYBMUJFWSA-N 306.830 4.143 50 1 DIGF CC(C)=CCC/C(=C/CC/C(C=O)=C\CC/C(C)=C/CO)CO 238776721 SFGABANRHKAHGP-CSZCQIDVSA-N 320.473 4.276 50 1 DIGF COc1cc2nc(/C(C#N)=C\c3ccc(C)cc3)[nH]c2cc1C 587188831 XLLZOQTZGYSLNX-DHDCSXOGSA-N 303.365 4.253 50 1 DIGF COc1ccc(-c2cc(=O)c3cc(CCl)ccc3o2)cc1 45314868 CWGQGBYAWISABD-UHFFFAOYSA-N 300.741 4.207 50 1 DIGF CC(C)c1ccc(C2OOC(c3ccc(C=O)cc3)OO2)cc1 72173445 FDVMXWVZOZLWSN-UHFFFAOYSA-N 314.337 4.230 50 1 DIGF COC(C)(C)[C@@H](Br)c1nc2c(C)ccc(C)c2[nH]1 586971112 LWSJMZQFMSJOAP-LBPRGKRZSA-N 311.223 4.041 50 1 DIGF CC1(C)CCC(C)(C)c2cc(NC(=O)NCCCl)ccc21 40420444 ODCHQSXPLFTAAJ-UHFFFAOYSA-N 308.853 4.396 50 1 DIGF CC(C=O)=CCC=C(C)[C@@H]1CC[C@@H]2CCC=C3C(=O)OC[C@@H]3[C@@H]21 2356542718 CKGRYQXSBHOJSK-CAMMJAKZSA-N 314.425 4.004 50 1 DIGF CC(=O)c1ccc2nc(/C(C#N)=C/c3ccc(C)cc3)[nH]c2c1 587187525 IFAHXIUXISEJMW-CXUHLZMHSA-N 301.349 4.138 50 1 DIGF COc1ccc(/C=N\NC(=O)Nc2cccc3ccccc23)cc1 31870790 HAMQKADPBGABCI-MOSHPQCFSA-N 319.364 4.004 50 1 DIGF C[C@H](Br)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587498966 KQOJMCYLSWJNQY-MGPLVRAMSA-N 323.230 4.073 50 1 DIGF C=C1CC[C@H](Br)[C@]2(C)CC[C@H](C(C)(C)O)C[C@@H]12 14860969 AREFYVKPYJWXLV-PWNZVWSESA-N 301.268 4.293 50 1 DIGF biogenic Cc1ccc(/C=N/NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1 1857646120 JBLAFARCBGAIEK-NODMLJAHSA-N 320.436 4.456 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCCl)(c1ccccc1)O2 587373413 DEVMJJLTEOXBCB-SFHVURJKSA-N 315.800 4.067 50 1 DIGF CC1(C)CCC[C@]2(C)[C@@H]3CCC(=C(C=O)CO)C=C3CC[C@H]12 2356689905 DZRCZGSKSCJAQO-QWFCFKBJSA-N 302.458 4.437 50 1 DIGF CCCC(CCC)C(=O)N(C)/N=N/c1ccc(C(=O)OC)cc1 1857540590 PPOYMUXTCNIPKK-VHEBQXMUSA-N 319.405 4.147 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](C)N=C=O)cc1 587905704 FKUXTXBIBVPPKB-CYBMUJFWSA-N 311.768 4.145 50 1 DIGF C#CC=CCC=CC[C@@H]1O[C@H](CC)[C@@H](Br)[C@H]1Cl 2356388474 GYCLOTDSYCOVRX-RQJABVFESA-N 317.654 4.061 50 1 DIGF O=C(Nc1ccccc1)[C@H](Cl)c1cc2c3c(cccc3n1)CC2 587209819 YHOLGHULDTXIQU-GOSISDBHSA-N 322.795 4.252 50 1 DIGF O=CC1=CC=C(c2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1 40976033 WFUKUPCBGLUUOX-LJQANCHMSA-N 305.333 4.291 50 1 DIGF CCC(CC)(C(=O)Cl)C(=O)c1coc2cc(C#N)ccc12 587279254 QCRAKKXYAVEEFS-UHFFFAOYSA-N 303.745 4.059 50 1 DIGF Cc1ccccc1[C@@]1(CCCCl)NCCc2c(C)ccnc21 963086945 JWGVCRJJMFIYCD-LJQANCHMSA-N 314.860 4.107 50 1 DIGF C=C1CC/C=C(\C)CC[C@@H]2C(C=O)=C[C@@H](C=C(C)C)[C@H](O)[C@@H]12 38781146 WGIBCPUMAZHVMA-WZSRSYCDSA-N 300.442 4.378 50 1 DIGF Cc1cc(C)cc(C(=O)NN(C(=O)CCC(C)C)C(C)(C)C)c1 103197760 GDMBRNZZYOENTR-UHFFFAOYSA-N 318.461 4.012 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Cl)c(F)c1 587916601 OWAQAMMVYFVMNC-UHFFFAOYSA-N 323.150 4.267 50 1 DIGF CC1(C)CC[C@H](Cl)[C@]12c1ccc(F)cc1C[C@H]1CCCN12 963101226 JOXHVEXZHODOQW-UWWQBHOKSA-N 307.840 4.469 50 1 DIGF CCCC[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 169360836 NCRPMFJIMMDUKN-HARLHBKBSA-N 324.461 4.427 50 1 DIGF CCC(CC)[C@@H]1OO[C@H]2CCC[C@@](c3ccccc3)(OO1)O2 58608691 PCRDZZVWDRSEKX-BBWFWOEESA-N 308.374 4.038 50 1 DIGF C=C(C)[C@H](O)CC[C@]1(C)C=CC[C@@]2(C)O[C@@H]2CCC(C=O)=CC1 2356722203 ACQYLNJYSCYZAF-UAFMIMERSA-N 318.457 4.123 50 1 DIGF CCCN(Cc1ccc(Cl)cc1)C(=O)/C=C/[C@H](C)Cl 103286672 JQAUEGBGUFKVOY-KFRNIWOLSA-N 300.229 4.262 50 1 DIGF CCOC(=O)[C@@H](Cl)c1[nH]c2c(C)cc(Cl)cc2c1C 587623466 HXJKPOGKNQJZDA-NSHDSACASA-N 300.185 4.281 50 1 DIGF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)Cl)c1C 587899363 BYQUIYURYVKCGU-UHFFFAOYSA-N 319.187 4.436 50 1 DIGF COC(C)(C)[C@H](Br)c1nc2cccc(Cl)c2[nH]1 586970661 HYLKRTKVTZHVNA-SNVBAGLBSA-N 317.614 4.077 50 1 DIGF CN1c2ccccc2Sc2cc(NC(=O)CCl)ccc21 64700509 YJKZAHBHYBNMKS-UHFFFAOYSA-N 304.802 4.096 50 1 DIGF C#CC=CCC=CC[C@@H]1O[C@H](CC)[C@@H](Br)[C@@H]1Cl 2356388475 GYCLOTDSYCOVRX-XJFOESAGSA-N 317.654 4.061 50 1 DIGF CC(C=O)=CCCC(C)=CCOc1ccc2ccc(=O)oc2c1 2356479417 OZFTXBJNAKKHNE-UHFFFAOYSA-N 312.365 4.044 50 1 DIGF CCCc1c(O)ccc2c1O[C@@](CCl)([C@@H](C)CC)CC2=O 587460681 VOSIFRHUDTZNFV-GTNSWQLSSA-N 310.821 4.334 50 1 DIGF CCOc1cc(/C(=C\C#N)c2ccc(OC)c(C)c2)ccc1OC 73141935 AJQZCACDXGLQGS-YVLHZVERSA-N 323.392 4.366 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(CCl)c1)O2 587373414 DFAGLHATYSWOQI-INIZCTEOSA-N 301.773 4.023 50 1 DIGF CCCCCC[C@]1(CC)C[C@H](CC)[C@@H](CC(=O)OC)OO1 2356796740 NMMGVULGJAPPLU-ZMSDIMECSA-N 300.439 4.415 50 1 DIGF CC(C)(F)[C@@H](Br)c1nc2cc(F)c(F)cc2[nH]1 587086594 DQQVODXEVCQIIU-VIFPVBQESA-N 307.113 4.025 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(CCl)c1 587902580 ZJWQDOMNWHPONN-UHFFFAOYSA-N 321.203 4.496 50 1 DIGF CC(C)(C)c1ccc(/C=C/C(=O)N/N=C/c2ccccc2)cc1 1857755586 HGZQJYAYNFUHTG-KUXVMBIOSA-N 306.409 4.148 50 1 DIGF CCCc1c(O)ccc2c1O[C@@H](CCCCCCl)CC2=O 587460406 MHTHKWFXHHVEMI-LBPRGKRZSA-N 310.821 4.478 50 1 DIGF N#CSc1c(-c2ccccc2F)[nH]c2cc([N+](=O)[O-])ccc12 587645909 OKDANDNFUOFTBN-UHFFFAOYSA-N 313.313 4.455 50 1 DIGF C[C@]12CC(C=O)=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 2356343516 QKKCZNAIRYQRKP-PHUPPTAPSA-N 302.458 4.125 50 1 DIGF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C(C=O)C(=O)O 2356523876 IBJTZZZMCXXTHM-FRQCXROJSA-N 304.430 4.385 50 1 DIGF C[C@H](Br)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587008813 OWOTWBOQVDBWEP-BYPYZUCNSA-N 311.076 4.177 50 1 DIGF C[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@@]3(C)[C@@H](C[C@@H](Cl)[C@@H]3O)[C@@H]21 13651533 SNPCKUJQGYSTJY-UJRPEBONSA-N 320.860 4.073 50 1 DIGF CCSC1=C(C#N)[C@@H](c2cccs2)/C(=C(\O)OC)C(C)=N1 101730665 XMFXJXUZKLRSNC-UESPBHMZSA-N 320.439 4.210 50 1 DIGF CCn1c(/C(C#N)=C(\O)CCc2ccccc2)nc2ccccc21 101933265 QUISHNVKUJOYAE-MNDPQUGUSA-N 317.392 4.482 50 1 DIGF Cc1occc1C(=O)N/N=C\c1ccc(-c2ccccc2)cc1 33295197 ZXNLASQMBWLSGV-MOSHPQCFSA-N 304.349 4.019 50 1 DIGF COc1ccc(Cl)cc1C#Cc1cccc([C@@H](O)CCl)c1 587905517 XPZCVIFKROLNFH-INIZCTEOSA-N 321.203 4.021 50 1 DIGF O=C(NCCCl)Nc1cccc(OC2CCCCCC2)c1 29047672 JNUURJZNZYMAJG-UHFFFAOYSA-N 310.825 4.149 50 1 DIGF O=NN(CCF)C(=O)NC1CCCCCCCCCCC1 5082472 QWCNUVGJRHARHM-UHFFFAOYSA-N 301.406 4.322 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(Cl)Cl)(C(C)(C)C)O2 587373127 PVIXYWHQVWZSIU-OAHLLOKOSA-N 316.228 4.131 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(CCl)cc1)O2 587373315 CPJIPJWNFCPZFR-MRXNPFEDSA-N 301.773 4.023 50 1 DIGF COc1ccc(Oc2cccc(OCCSC#N)c2)cc1 96935378 KWGCFQYDSXURJU-UHFFFAOYSA-N 301.367 4.081 50 1 DIGF CC(C)(C)[Si](C)(C)Oc1ccc(CNc2ncccn2)cc1 195356213 RLZHDFPRLOQFCH-UHFFFAOYSA-N 315.493 4.473 50 1 DIGF CC1(C)O[C@@](C)(/C=C/Cl)[C@@H](Cl)C[C@@H]1Br 238768873 UZDVEPSWHCPIPM-WYOYIEJBSA-N 302.039 4.067 50 1 DIGF COc1cc2nc([C@H](Br)C(C)(C)F)[nH]c2cc1C 587086946 JUNXWWBUBDIFQX-NSHDSACASA-N 315.186 4.064 50 1 DIGF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=CC(C=O)=CCO 2356506643 HWPDWZDRIFADHK-NLWGTHIKSA-N 302.458 4.459 50 1 DIGF CC(=CCl)[C@H]1CC(Cl)=C(C)[C@@H](CBr)O1 2356794415 LEQOAOSTUKXRTL-NXEZZACHSA-N 300.023 4.194 50 1 DIGF Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(Cl)cc1 149718920 JUUCPUGVDNLCAC-VCHYOVAHSA-N 301.777 4.112 50 1 DIGF N#Cc1ccc2c(C(=O)CCCCBr)coc2c1 587279305 RBCCALKLBMANAQ-UHFFFAOYSA-N 306.159 4.052 50 1 DIGF O=C1C[C@]2(CCCC[C@@H]2Cl)Oc2c1ccc1c2CCCC1 587502994 VODXOOUSCIVHCA-WMZOPIPTSA-N 304.817 4.451 50 1 DIGF CC(C)=CCCC(C)=CCC[C@@H](C=O)[C@H]1CCC(CO)=C1C=O 2356488018 WAVKSZWSLLJMMI-PKOBYXMFSA-N 318.457 4.172 50 1 DIGF CC(C)(F)[C@@H](Br)c1nc2cc(F)cc(F)c2[nH]1 587087524 RGJBJMUBVDIRFL-VIFPVBQESA-N 307.113 4.025 50 1 DIGF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@@H]1OOCC=C1C 238778039 YSIWCSGRHGCCHJ-LYYGHALDSA-N 320.473 4.423 50 1 DIGF CC1(C)CCC[C@@]2(C)[C@H]1CCC1=CC(=C(C=O)CO)CC[C@@H]12 2356689903 DZRCZGSKSCJAQO-CMKODMSKSA-N 302.458 4.437 50 1 DIGF CCCc1c(O)ccc2c1O[C@H](CCCCCCl)CC2=O 587460392 MHTHKWFXHHVEMI-GFCCVEGCSA-N 310.821 4.478 50 1 DIGF CCOC(=O)[C@@H](Cl)c1[nH]c2cccc([N+](=O)[O-])c2c1C(C)C 587644354 WDAJDBWULHYFAN-ZDUSSCGKSA-N 324.764 4.043 50 1 DIGF CCC=C[C@H](CC)C[C@]1(C)C[C@H](CC)[C@H](CC(=O)OC)OO1 2356476199 CWUVZQMWRPJSFS-NBOOPKSLSA-N 312.450 4.437 50 1 DIGF C=CCc1cccc2nc([C@H](Br)C(C)(C)F)[nH]c12 587087738 TYPGRTXNQNEIJO-LBPRGKRZSA-N 311.198 4.476 50 1 DIGF CCN(CC)CCC[C@H](C)Nc1ccnc2c1C=C[C@@H](Cl)C2 96142507 DOKBRYYUZODGMK-LSDHHAIUSA-N 321.896 4.181 50 1 DIGF CC1(C)CCC[C@@]2(C)[C@H](CC=C(C=O)CC=O)[C@]3(CC[C@H]12)CO3 2356493600 ZAWCPGMKVKTLKI-BWPNAZKDSA-N 318.457 4.102 50 1 DIGF CC[C@@H]1C[C@@](C=Cc2ccccc2)(CC)OO[C@@H]1CC(=O)O 2356790510 FRAXXRVHRJWSCM-NUJGCVRESA-N 304.386 4.070 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(N=C=O)c1 587902460 VRIKMRQJMKBROM-UHFFFAOYSA-N 318.159 4.369 50 1 DIGF CC(C)=CCCC(C)=CCC[C@@H](C=O)[C@@H]1CCC(CO)=C1C=O 2356488015 WAVKSZWSLLJMMI-HKUYNNGSSA-N 318.457 4.172 50 1 DIGF N#C/C(=C\c1ccccc1)c1nc2ccc(Br)cc2[nH]1 587187594 JCRFQPCTAPCWPJ-XYOKQWHBSA-N 324.181 4.390 50 1 DIGF COc1cc(C=C(C#N)C#N)cc(CSc2ccccc2)c1O 13833855 NEILEDNOTIXAIO-UHFFFAOYSA-N 322.389 4.124 50 1 DIGF CC(C)=CCC/C(C)=C/CCC1=CC[C@@H]2C(=O)OC(=O)[C@H]2C1 36330319 BZVOJBNKYQYFHZ-FQOXANJRSA-N 302.414 4.495 50 1 DIGF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@@H]1OOCC=C1C 2356605237 YSIWCSGRHGCCHJ-WRMBXCAGSA-N 320.473 4.423 50 1 DIGF C=C(C=O)CC[C@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]12C 1911575881 LVBXUIVDFZOORJ-ISARSNTHSA-N 304.430 4.385 50 1 DIGF CCOC(=O)c1cnc(SSc2ccc(Cl)cc2)[nH]1 1857752682 ZRZVYLCOSIMFFJ-UHFFFAOYSA-N 314.819 4.039 50 1 DIGF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1[C@H]1C=C(C=O)CC(=O)O1 2356514713 LHVAYZLTQASYCO-CIWUYKSXSA-N 316.441 4.226 50 1 DIGF C=C(C)[C@H](O)CC[C@]1(C)C=CC[C@@]2(C)O[C@H]2CCC(C=O)=CC1 2356722202 ACQYLNJYSCYZAF-IYWMVGAKSA-N 318.457 4.123 50 1 DIGF Cc1cccc(C)c1NC(=O)N/N=C/c1ccccc1Cl 28528851 AUMNOMZBWZDLAN-VCHYOVAHSA-N 301.777 4.112 50 1 DIGF COc1cc(OC)cc(/C(C#N)=C/c2c[nH]c3ccccc23)c1 221211193 OOWIFBNETKXILE-VGOFMYFVSA-N 304.349 4.249 50 1 DIGF CC[C@H](Br)C(=O)c1coc2ccc(Cl)cc12 587276213 NOUQEGHCKRYTLJ-JTQLQIEISA-N 301.567 4.442 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Cl)cc1 587905538 YRGWKLKZQZBNMR-UHFFFAOYSA-N 305.160 4.127 50 1 DIGF CC1(C)CCC[C@@]2(C)[C@@H]3CC(=C(C=O)CCO)O[C@@]3(C)CC[C@H]12 2356782885 KLSZLVNNDDPPMI-BWPNAZKDSA-N 320.473 4.243 50 1 DIGF C=C(C)[C@@H](O)CC[C@]1(C)/C=C\C[C@]2(C)O[C@H]2CC/C(C=O)=C/C1 195179929 ACQYLNJYSCYZAF-AERGMRBDSA-N 318.457 4.123 50 1 DIGF C=C(C)[C@@H](O)CC[C@]1(C)/C=C/C[C@]2(C)O[C@H]2CC/C(C=O)=C\C1 14828773 ACQYLNJYSCYZAF-FCPVVPPFSA-N 318.457 4.123 50 1 DIGF biogenic,in-vitro C[C@]1(CO)CCC[C@@]2(C)[C@H]1CC[C@@]13C=C(C=O)[C@@H](CC[C@@H]12)C3 238746154 CRENVNKSLGXMGW-KUIMHTBBSA-N 302.458 4.127 50 1 DIGF O=C1C[C@](CCl)(C2CCC2)Oc2c1ccc1c2CCCC1 587499435 SXWVZBOJZZVNLR-SFHVURJKSA-N 304.817 4.308 50 1 DIGF C[C@H]1CCC2=C(C#N)C(=N)C(C#N)(C#N)[C@@H](c3cccs3)[C@@H]2C1 169688630 NUGRNHGLDVHRAW-NORZTCDRSA-N 320.421 4.155 50 1 DIGF C[C@@H](Br)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587498965 KQOJMCYLSWJNQY-HWPZZCPQSA-N 323.230 4.073 50 1 DIGF CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@H]2CC[C@H](C2)[C@@H]1Cl 587462365 PWJOGRLEJCQRFQ-QKQHQRLJSA-N 320.816 4.086 50 1 DIGF C[C@]1(O)C[C@@]23CC[C@H]1C[C@@H]2[C@]1(C)CCC[C@@](C)(OO)[C@H]1CC3 2356667398 KZQZXWKKQVIXHR-AQCXJECCSA-N 308.462 4.392 50 1 DIGF C[C@@H]1CC[C@]2(C=O)C(C=O)=CCC[C@@H]2[C@]1(C)CCc1ccoc1 2356410008 ZARDHHMJNIXJKR-XLNTUCKNSA-N 314.425 4.369 50 1 DIGF CCCC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3 14278621 NCRPMFJIMMDUKN-NQWKWHCYSA-N 324.461 4.427 50 1 DIGF C=CCOC[C@H](C)N(C(=O)CCl)C(=C(C)C)c1ccccc1 103171158 VETXRMNZSLDLJD-HNNXBMFYSA-N 321.848 4.096 50 1 DIGF Fc1cc(C(F)(F)F)c2[nH]c(/C=C\CBr)nc2c1 586974488 XBQKEXWFGBGETF-UPHRSURJSA-N 323.087 4.129 50 1 DIGF CCCC[C@@H](Cl)C(=O)/C(Cl)=C(/Cl)Br 13379839 PPVKEUQLUHYWNS-JVMJCINISA-N 308.430 4.395 50 1 DIGF CC(C)=CCC/C(C=O)=C\CC/C(=C/CC/C(C)=C/CO)CO 14654940 UUFWIQNOFSEUPP-RHGHSNSYSA-N 320.473 4.276 50 1 DIGF Cc1c(C(=O)N/N=C/C=C/c2ccccc2)oc2ccccc12 8342840 HPNNEVAQXPSCLP-ADCWSOHQSA-N 304.349 4.170 50 1 DIGF C[C@]1(O)C[C@@]23CC[C@H]1C[C@@H]2[C@]1(C)CCC[C@](C)(OO)[C@@H]1CC3 2356667401 KZQZXWKKQVIXHR-LPJTWDLVSA-N 308.462 4.392 50 1 DIGF CN1CCc2c(Br)cccc2[C@H]1CCCCCl 963280199 NPJVCXIOMMAVSB-CQSZACIVSA-N 316.670 4.387 50 1 DIGF COc1cccc(-c2cccc(NC(=O)C(Cl)Cl)c2)c1 95558580 NUCCAQOLZFWEFP-UHFFFAOYSA-N 310.180 4.104 50 1 DIGF C=CCC[C@]1(CCl)CC(=O)c2ccc(O)c(CCC)c2O1 587458044 FSWRBAGLPVJBCG-QGZVFWFLSA-N 308.805 4.254 50 1 DIGF CC(C)=CCC[C@H](C)[C@H]1[C@H](C=O)C(C=O)=CCC=C(C)C[C@H]1O 2356481352 NGHFQFIGCIVZAK-NBYUQASBSA-N 318.457 4.027 50 1 DIGF CCCc1c(O)ccc2c1O[C@](CCl)(CC(C)C)CC2=O 587459336 OFUUEYDDISGXIJ-QGZVFWFLSA-N 310.821 4.334 50 1 DIGF COc1ccc(/C(C#N)=C/c2nc3ccccc3s2)cc1OC 299868503 ROOMOOMJYPZZPW-JLHYYAGUSA-N 322.389 4.378 50 1 DIGF Fc1cc2[nH]c([C@@H](Cl)CCl)nc2cc1C(F)(F)F 587008983 UDHVSEZOQPFHNS-YFKPBYRVSA-N 301.070 4.240 50 1 DIGF N#C/C(=C\c1ccc(O)c(O)c1)C(=O)CC/C=C/c1ccccc1 103245096 BYVPNEIXZQBMBS-ODJPYMFVSA-N 319.360 4.067 50 1 DIGF CC(C)CC12OOC(C)(OO1)[C@@H]2C12CC3CC(CC(C3)C1)C2 205075351 ASXPAYUUCIWQGY-NNJRVBKTSA-N 308.418 4.201 50 1 DIGF CC1(C)CCC[C@]2(C)[C@H](CC=C(C=O)CC=O)[C@H](C=O)CC[C@H]12 2356674109 VOEKGBXENFNRQW-JRBPQWBISA-N 318.457 4.149 50 1 DIGF CC[C@]1(CBr)CC(=O)c2ccc3c(c2O1)CCCC3 587499205 LIFUCCXNFPJESH-MRXNPFEDSA-N 323.230 4.074 50 1 DIGF Cc1cc(C)cc(C(=O)N(NC(=O)CCC(C)C)C(C)(C)C)c1 38960683 JKCXDAURXMZAKW-UHFFFAOYSA-N 318.461 4.012 50 1 DIGF CCC[C@H](NC(=O)/C(C#N)=C/c1ccccc1)c1ccccc1 73162270 FYQRTWWWGGEEIU-ZSFFSCSXSA-N 304.393 4.251 50 1 DIGF O=C(O)c1cccc2c(CCl)c(-c3ccccc3F)[nH]c12 587637389 HZXHADUQWOVEEL-UHFFFAOYSA-N 303.720 4.411 50 1 DIGF CC(C)=CC[C@H](O)[C@]1(C)CCC[C@]2(C=O)C(C=O)=C(C)CC[C@@H]21 14689265 UMYSTEHACYDMKV-WCIQWLHISA-N 318.457 4.005 50 1 DIGF biogenic CC(C)=CCC/C(C)=C/CCC1=CC[C@H]2C(=O)OC(=O)[C@H]2C1 100834693 BZVOJBNKYQYFHZ-QCIDEEOMSA-N 302.414 4.495 50 1 DIGF CCOC(=O)[C@@H](Cl)c1nc2cccc3c2c(c1C(C)C)CC3 587209212 KDGPTDAIYGNHCD-INIZCTEOSA-N 317.816 4.300 50 1 DIGF COc1ccc(/C=N/NC(=O)Nc2cccc3ccccc23)cc1 1857633 HAMQKADPBGABCI-DEDYPNTBSA-N 319.364 4.004 50 1 DIGF c1ccc([C@]23OOC4(CCCCC4)OO[C@H]2[C@@H]2CC[C@H]3C2)cc1 195062264 VZNMPOSJQZQXCH-QSOKESPWSA-N 316.397 4.251 50 1 DIGF C=C1CC[C@@H](Br)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12 147040266 AREFYVKPYJWXLV-QVHKTLOISA-N 301.268 4.293 50 1 DIGF COc1cc(OC)cc(/C(C#N)=C/c2ccc3ccccc3n2)c1 221225480 ZLSZBNBLIZEFQD-CXUHLZMHSA-N 316.360 4.316 50 1 DIGF COc1ccc(Cl)cc1C#Cc1cc(C#N)ccc1N=C=S 587919126 GPEFWNWXBINHGA-UHFFFAOYSA-N 324.792 4.354 50 1 DIGF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C(C=O)=C\CO 14486675 HWPDWZDRIFADHK-CVBRBELLSA-N 302.458 4.459 50 1 DIGF C/C(=N/NC(=O)c1nc(C(C)C)cs1)c1ccc(Cl)cc1 45285703 XDAFHYYEPGNYSH-ZDLGFXPLSA-N 321.833 4.074 50 1 DIGF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(CO1)[C@@H]2C/C=C(/C=O)CC=O 85992288 ZAWCPGMKVKTLKI-DYGGAYMDSA-N 318.457 4.102 50 1 DIGF endogenous,in-man C#CCSc1cnc2ccccc2c1SCC#CCCl 103277437 AJWRRAVKCPJGNF-UHFFFAOYSA-N 317.866 4.294 50 1 DIGF Cc1ccc(C2=CC=C(C=O)[C@@H](c3ccc(N(C)C)cc3)C2)o1 40975852 UOFSOVJKPXAWJW-LJQANCHMSA-N 307.393 4.350 50 1 DIGF CCc1ccc(CN(CC(C)C)C(=O)/C=C/[C@H](C)Cl)cc1 103296799 CIOAIPGEECLZEI-VQCVXAJWSA-N 307.865 4.417 50 1 DIGF CC(C)(C)c1ccc2nc(/C(C#N)=C\c3ccccc3)[nH]c2n1 587187372 GDWMZBMSXZZYIZ-KAMYIIQDSA-N 302.381 4.320 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccc(N=C=O)c(Cl)c1 587902545 YHPCPBSNCBMITO-UHFFFAOYSA-N 318.159 4.369 50 1 DIGF CC1=C[C@H]([C@H](/C=C(\C)C=O)C2=C(C)CCCC2(C)C)OC1=O 14638362 VIJGCIHLYOSADX-HUXQLNKYSA-N 302.414 4.146 50 1 DIGF Cc1ccc(/C=C(\C#N)c2nc3c(F)cnc(Cl)c3[nH]2)cc1 587188192 PLBFPWHJIZSHHR-IZZDOVSWSA-N 312.735 4.123 50 1 DIGF Cc1cc2nnn(/C(C#N)=C/c3ccc(Cl)cc3)c2cc1C 72125221 LXOVSUBDEQIIOW-OQLLNIDSSA-N 308.772 4.223 50 1 DIGF Cc1ccc2c(ccc3nc(CCCCBr)[nH]c32)n1 586972531 WCRMKDPGMQHIMR-UHFFFAOYSA-N 318.218 4.137 50 1 DIGF CC(C=O)=C[C@H](C1=C(C)CCCC1(C)C)[C@@H]1C=C(C)C(=O)O1 2356693026 VIJGCIHLYOSADX-HOTGVXAUSA-N 302.414 4.146 50 1 DIGF CCOc1cc(/C(=C\C#N)c2cccc(OC)c2)ccc1OC 73141938 SLLFJRFQUSVCAS-YVLHZVERSA-N 309.365 4.058 50 1 DIGF CC(C)(F)[C@@H](Br)c1nc2ccc(Cl)cc2[nH]1 587087268 NEUBYKPYYFSUDO-VIFPVBQESA-N 305.578 4.400 50 1 DIGF CC(C)Oc1ccc2nc(CCCCBr)[nH]c2c1 586972631 XYOSUBRFFFOGNZ-UHFFFAOYSA-N 311.223 4.068 50 1 DIGF C=C(C)[C@H]1CCC(C)=CCC[C@@]2(C)O[C@@H]2CCC(C=O)=CC1=O 1857742126 XENVQFOPZUXMMN-MISYRCLQSA-N 316.441 4.331 50 1 DIGF CC1=C(C=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@H](C(=O)O)[C@H](C)CC[C@@]21C 2356754327 WSXOPTMEMFGBLA-UWJHHHPHSA-N 304.430 4.075 50 1 DIGF CC1CCC(Oc2ccc(NC(=O)NCCCl)cc2)CC1 40916942 XYNXVRTYAJNKIX-UHFFFAOYSA-N 310.825 4.004 50 1 DIGF O=C([C@@H](Cl)CCl)N1c2ccccc2Oc2ccccc21 653700269 JRZQFUDPFDKHNR-JTQLQIEISA-N 308.164 4.303 50 1 DIGF CC(C)(O)C1=C[C@@]23CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@H]2C[C@H]1OO3 101629131 GYJWRUYJSWEZAK-KACZPEKHSA-N 320.473 4.399 50 1 DIGF CCC[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3 136942026 QEMNVXOPDIGDKL-UEHFCBIJSA-N 310.434 4.037 50 1 DIGF C[C@H](O)Cc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1 586892606 SIYNOLOAEYYQBM-LURJTMIESA-N 302.268 4.144 50 1 DIGF CC[C@@H](Br)C(=O)c1coc2ccc(Cl)cc12 587276215 NOUQEGHCKRYTLJ-SNVBAGLBSA-N 301.567 4.442 50 1 DIGF COc1ccc(OCc2ccccc2Cl)c(/C=C/C=O)c1 40565193 APBIBJOHRXJVTG-GQCTYLIASA-N 302.757 4.140 50 1 DIGF CCCc1ccc(C2OOC(c3ccc(OC)cc3)OO2)cc1 43022239 BAXBMYBXZWWCSO-UHFFFAOYSA-N 316.353 4.255 50 1 DIGF c1ccc([C@@H]2OO[C@H]3[C@@H]4CC[C@@H](C4)[C@@]3(c3ccccc3)OO2)cc1 169314472 AHWYYKFVIQCORM-DABHTEOTSA-N 324.376 4.289 50 1 DIGF COc1ccc(Cl)cc1C#Cc1nc(CCl)ccc1F 587917035 XSBCYDLHCNCLDG-UHFFFAOYSA-N 310.155 4.021 50 1 DIGF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@H](Cl)CC3 586987264 VAWBITUBGXKMIZ-GFCCVEGCSA-N 321.763 4.378 50 1 DIGF CCOc1cc(C(=CC#N)c2ccc(N(C)C)cc2)ccc1OC 1857623308 RVFVEXXATYJAGA-UHFFFAOYSA-N 322.408 4.115 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccc(C#N)cc1CCl 587900396 KYALSCVBZKFEBT-UHFFFAOYSA-N 316.187 4.359 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Cl)s1 587921167 WIQMITDLSKKAJU-UHFFFAOYSA-N 311.189 4.189 50 1 DIGF COc1cc(-c2cc3cc(/C=C/C=O)cc(OC)c3o2)ccc1O 13309362 MNWMTHIPQBUMKU-ONEGZZNKSA-N 324.332 4.035 50 1 DIGF biogenic,in-vitro N#Cc1ccc(Nc2nccc([C@H](Cl)c3ccccc3)n2)cc1 169348766 RWWAMVOIDAXOAP-QGZVFWFLSA-N 320.783 4.420 50 1 DIGF COc1cccc2c3c(cnc12)CCN[C@]3(C)CCCCCl 963032368 IIFLLTXFUCHVRF-GOSISDBHSA-N 318.848 4.013 50 1 DIGF S=C=NCCc1c[nH]c2ccc(OCc3ccccc3)cc12 28825370 WTKGDBWNKNVORE-UHFFFAOYSA-N 308.406 4.392 50 1 DIGF ClCCN(CCCl)c1ccc(/C=N/c2ccncc2)cc1 38142981 NLAZCZNKVQKXAC-DEDYPNTBSA-N 322.239 4.116 50 1 DIGF CO[C@@]1(c2ccc(SC)cc2)C=CC2(CCCCC2)OO1 38158560 ZNNPDRNBZXNRTQ-KRWDZBQOSA-N 306.427 4.429 50 1 DIGF COC(C)(C)[C@@H](Br)c1nc2cccc(Cl)c2[nH]1 586970656 HYLKRTKVTZHVNA-JTQLQIEISA-N 317.614 4.077 50 1 DIGF CCCc1c(O)ccc2c1O[C@](C)(CCCCCl)CC2=O 587461878 UUSVIASMZXPCQW-QGZVFWFLSA-N 310.821 4.478 50 1 DIGF C=C1C(C(C)C)=C(C#N)C(=O)N1c1c(C)cc(Cl)cc1C 64491839 SKNLZVNGNZGCCW-UHFFFAOYSA-N 300.789 4.293 50 1 DIGF CCCC[C@H]1CO[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 169340060 GQEGQJMDHFPMHQ-QATFZOQQSA-N 310.434 4.039 50 1 DIGF CC(C)C1=C[C@]2(O)[C@H](C)C[C@H](Br)C[C@@]2(C)CC1 13379547 XWIMVZOTFMQQMT-BEAPCOKYSA-N 301.268 4.293 50 1 DIGF biogenic CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C=C(C=O)C(C=O)=CC[C@H]12 2356506414 KONNXEJVCJUNNK-XBQLCILLSA-N 300.442 4.500 50 1 DIGF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H](C=O)[C@H]2CC=C(C=O)CC=O 2356674107 VOEKGBXENFNRQW-FTEYMNFISA-N 318.457 4.149 50 1 DIGF C[C@H]1CC[C@@](C)(C(=O)NNc2cccc3ncccc23)C1(C)C 40835129 JIVYGMRITUKYBV-DJJJIMSYSA-N 311.429 4.140 50 1 DIGF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@H]2CC[C@H](C2)[C@H]1Cl 587462362 PWJOGRLEJCQRFQ-BRPKYSJZSA-N 320.816 4.086 50 1 DIGF ClCC[C@]12N[C@](Cl)(Cc3ccccc31)c1ccccc12 27893542 GJJAHMNNWVUZBL-DLBZAZTESA-N 304.220 4.110 50 1 DIGF ClCCSc1nnc(Cc2ccc(Cl)cc2Cl)o1 73198980 CVNCKGWSWAXZKO-UHFFFAOYSA-N 323.632 4.298 50 1 DIGF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1[C@@H]1C=C(C=O)CC(=O)O1 2356514720 LHVAYZLTQASYCO-WQDJSCAQSA-N 316.441 4.226 50 1 DIGF N#C/C(=C\c1ccc(-c2ncc[nH]2)cc1)c1nc2ccccc2[nH]1 73224054 VUTLSXDAKAAMHV-RVDMUPIBSA-N 311.348 4.017 50 1 DIGF Cc1cc2nc([C@@H](Br)C(C)(C)F)[nH]c2cc1F 587087371 PGKFOPWFCOMOTD-SNVBAGLBSA-N 303.150 4.195 50 1 DIGF CC[C@@H]1C[C@](C=Cc2ccccc2)(CC)OO[C@@H]1CC(=O)O 2356790509 FRAXXRVHRJWSCM-JFIYKMOQSA-N 304.386 4.070 50 1 DIGF CC1=C(C#N)[C@H](c2ccc(O)cc2)C2=C(O)CC(C)(C)CC2=N1 19802047 OBACQLAPDPQRPW-KRWDZBQOSA-N 308.381 4.360 50 1 DIGF COc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2CCl)cc1 587644688 KHRDHJCVIRARIP-UHFFFAOYSA-N 316.744 4.491 50 1 DIGF CCc1cc(C#Cc2cc(Cl)ccc2OC)ccc1N=C=O 587902038 GIPQSKHBKJVSTK-UHFFFAOYSA-N 311.768 4.278 50 1 DIGF C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@](C)(C(=O)NN)CCC[C@@]23C)C1 27093357 AURNZDRKZMLHPN-AZBIJLPYSA-N 316.489 4.112 50 1 DIGF C=C1CC[C@H]([C@@H](C)CCC=C(C)C)[C@@H]2C(C=O)=CC[C@H]1[C@@H]2O 238766771 FFPXYBGZJNLIRP-UYYRZJCPSA-N 302.458 4.457 50 1 DIGF CC(C)C(C=O)=CC[C@@H]1C(=O)CC[C@@H]2[C@@](C)(C=O)CCC[C@]12C 2356520931 DMFGOABZYZPFTC-VBSBHUPXSA-N 318.457 4.149 50 1 DIGF CCOC(=O)[C@H](Cl)c1[nH]c2c(C)cc(Cl)cc2c1C 587623463 HXJKPOGKNQJZDA-LLVKDONJSA-N 300.185 4.281 50 1 DIGF C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]3CC[C@H]4C[C@@]3(C=C4C=O)CC[C@@H]12 257405551 DIURMAFIAYOVGU-FVARLDMKSA-N 316.441 4.219 50 1 DIGF endogenous,in-man C=CCSS/C=C/C[S@](=O)Cc1ccc(OC)cc1 40975671 LAZTYGPMPXTLAJ-OFCRBKOVSA-N 314.497 4.025 50 1 DIGF N#CC1=C(N)OC2=C(CCC3=C2CCCC3)[C@@H]1c1ccsc1 72136243 PINURAWMFQKQNG-INIZCTEOSA-N 310.422 4.474 50 1 DIGF CC(C)(OO)[C@H]1Cc2cc3[nH]c4ccccc4c3cc2[C@H](O)C1 2356662919 LUVDGCKXUWOVBT-KPZWWZAWSA-N 311.381 4.185 50 1 DIGF C[C@H](CCC(=O)Cl)CC(=O)c1coc2cc(C#N)ccc12 587279649 ZAJBHRFVUOTBNZ-SNVBAGLBSA-N 303.745 4.059 50 1 DIGF COc1ccc(Cl)cc1C#Cc1cc(F)cc(C(=O)Cl)c1 587916200 FPMMGEJRBAWCTQ-UHFFFAOYSA-N 323.150 4.267 50 1 DIGF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1C[C@@H]1OOCC=C1C 2356605235 YSIWCSGRHGCCHJ-KWXDATOUSA-N 320.473 4.423 50 1 DIGF O=P(CCN=C=S)(Oc1ccccc1)Oc1ccccc1 1772585833 AMMXHYTUHCUCGN-UHFFFAOYSA-N 319.322 4.440 50 1 DIGF COc1cccc(/C(Cl)=C(\C=O)c2cccc(OC)c2)c1 1632223 YTWTXVDJVCSVOR-MSUUIHNZSA-N 302.757 4.010 50 1 DIGF N#C/C(C(=O)c1c[nH]c2ccccc12)=C(\S)Nc1ccccc1 40602098 IRYRMUALCNLXOZ-NBVRZTHBSA-N 319.389 4.128 50 1 DIGF Cc1ccc(/C=C(\C#N)c2nc3c(C)cnc(Cl)c3[nH]2)cc1 587187135 CSMHWHWWAWZMKG-NTUHNPAUSA-N 308.772 4.292 50 1 DIGF Cc1c(F)ccc2c1[C@@](C)(c1ccc(N=C=S)cc1)NCC2 962087175 BPZYYFIMSLJBJG-GOSISDBHSA-N 312.413 4.278 50 1 DIGF Cc1cc(Br)cc2nc([C@H](Cl)CCl)[nH]c12 587008949 SLFUGZGAYUJHBS-SSDOTTSWSA-N 308.006 4.153 50 1 DIGF CCSC1=C(C#N)[C@H](c2cccs2)/C(=C(\O)OC)C(C)=N1 101730662 XMFXJXUZKLRSNC-MLJWKTOOSA-N 320.439 4.210 50 1 DIGF CCCC[C@H]1CO[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 169340057 GQEGQJMDHFPMHQ-XXBHRLPUSA-N 310.434 4.039 50 1 DIGF CCCCCC(=O)N(NC(=O)c1cc(C)cc(C)c1)C(C)(C)C 103197758 ZFZDRAPGYFEAMH-UHFFFAOYSA-N 318.461 4.156 50 1 DIGF Cc1sc2c(c1C)CCN[C@]2(CCl)c1cccc(F)c1 963032919 VSIUTYFUWKZBHR-MRXNPFEDSA-N 309.837 4.132 50 1 DIGF CC(C)C(C=O)=CC[C@@H]1C(=O)CC[C@H]2[C@]1(C)CCC[C@@]2(C)C=O 2356520930 DMFGOABZYZPFTC-RSPOEFSDSA-N 318.457 4.149 50 1 DIGF Cc1ccc(/C=C/C(=O)c2ccc(NC(=O)CCl)cc2)cc1 299865775 UMVCWWIDKDEMGF-IZZDOVSWSA-N 313.784 4.068 50 1 DIGF CC1=C(C=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@H](C(=O)O)[C@@H](C)CC[C@@]21C 2356754328 WSXOPTMEMFGBLA-WRGPBEEFSA-N 304.430 4.075 50 1 DIGF C[C@H](CCl)NC(=O)Nc1ccc2c(c1)-c1ccccc1C2 27555550 JOYKDSNJBBERPG-LLVKDONJSA-N 300.789 4.007 50 1 DIGF COc1ccc(/C=C(C#N)\C(C#N)=C/c2ccc(OC)cc2)cc1 6018127 HCHFRAXBELVCGG-WHYMJUELSA-N 316.360 4.218 50 1 DIGF C=C1C(C)=C(C#N)C(=O)N1c1cccc(Oc2ccccc2)c1 64446695 CMRSYLMAIAKONY-UHFFFAOYSA-N 302.333 4.179 50 1 DIGF CC1=C(C#N)C(=C(C#N)C#N)OC12c1ccccc1-c1ccccc12 73159051 QSFKAFOAWOZHJD-UHFFFAOYSA-N 321.339 4.082 50 1 DIGF C=C(C)[C@H](O)CC[C@]1(C)/C=C\C[C@]2(C)O[C@H]2CC/C(C=O)=C/C1 169292470 ACQYLNJYSCYZAF-IQXBJXHJSA-N 318.457 4.123 50 1 DIGF ClCC[C@]12N[C@@](Cl)(Cc3ccccc31)c1ccccc12 100649284 GJJAHMNNWVUZBL-IRXDYDNUSA-N 304.220 4.110 50 1 DIGF C=C(c1ccc(OC)cc1)N(CCCCCC)C(=O)CCl 103188146 NJLBDMPGWDIXBX-UHFFFAOYSA-N 309.837 4.314 50 1 DIGF Clc1cc(Cl)c2[nH]c(/C=C/CBr)nc2c1 586974171 RXKGVIFZABDLRB-OWOJBTEDSA-N 305.990 4.278 50 1 DIGF O=C/C=C/c1cccc(-c2cc3c4c(cccc4n2)CC3)c1F 587210717 WKQALASGQSFFDY-ZZXKWVIFSA-N 303.336 4.352 50 1 DIGF C1C2CC3CC1CC(C2)C31OOC2(O1)C1CC3CC(C1)CC2C3 43470037 NUMLGZYGDCSHDV-UHFFFAOYSA-N 316.441 4.270 50 1 DIGF Fc1cc(C(F)(F)F)c2[nH]c(/C=C/CBr)nc2c1 586974485 XBQKEXWFGBGETF-OWOJBTEDSA-N 323.087 4.129 50 1 DIGF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1[C@@H]1C=C(C=O)C[C@H](O)O1 40863889 QKYXUSCKJQTICD-IPLXSBJHSA-N 318.457 4.018 50 1 DIGF C=C1C(C)=C(C#N)C(=O)N1c1ccccc1Oc1ccccc1 64475116 BLSKFDMVUMHHOS-UHFFFAOYSA-N 302.333 4.179 50 1 DIGF CC(=O)[C@@H]1CC[C@H](Br)[C@@]2(C)CC[C@@H](C(C)C)[C@H]12 14412554 OVNIGQYLWRGLAB-BTFPBAQTSA-N 301.268 4.437 50 1 DIGF CC1=C(C=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@H](C(=O)O)[C@H](C)CC[C@]21C 2356754325 WSXOPTMEMFGBLA-BFAXIMSQSA-N 304.430 4.075 50 1 DIGF CCn1c2ccccc2c2cc(/C=C(/C#N)C(N)=S)ccc21 61710693 FZRIEBKAYQIEOT-LCYFTJDESA-N 305.406 4.007 50 3 DIGF CC[C@H](C)c1ccc(NC(=O)/N=N/C(=O)NCCCl)cc1 28948537 VBFJSZBGMMVWPV-LDIGWACQSA-N 310.785 4.133 50 1 DIGF Clc1cccc2sc(NCCCBr)nc12 98085239 VKIFVWGOLCKNJT-UHFFFAOYSA-N 305.628 4.147 50 1 DIGF COc1ccccc1NC(=O)/C=C/C[C@H](C)CC/C=C(\C)C=O 45496664 SWOYHJVLHHQRGQ-WDHYOJTCSA-N 315.413 4.142 50 1 DIGF COc1ccc(Cl)cc1C#Cc1cc(CCl)ccc1OC 587899865 GMQJGSPXBKSHJS-UHFFFAOYSA-N 321.203 4.496 50 1 DIGF Cn1c(-c2ccccn2)nc2cc(N=C=S)c(N=C=S)cc21 169321317 RHWRALKSFWZDIU-UHFFFAOYSA-N 323.406 4.104 50 1 DIGF C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]3CC[C@H]4C[C@@]3(C=C4C=O)CC[C@H]12 257405553 DIURMAFIAYOVGU-KWZARGIESA-N 316.441 4.219 50 1 DIGF endogenous,in-man O=C(CCl)Nc1cccc(-c2cc3c4c(cccc4n2)CC3)c1 587209797 XUVNRTFDZZXQCW-UHFFFAOYSA-N 322.795 4.178 50 1 DIGF COc1ccc(Cl)cc1C#Cc1csc(C(=O)Cl)c1 587919182 UKXNHCZRBZBVHA-UHFFFAOYSA-N 311.189 4.189 50 1 DIGF COC(=O)/C(C#N)=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1657999 RTNSFKJJCGPXRP-MDWZMJQESA-N 315.413 4.067 50 1 DIGF CC/C=C/[C@H](CC)C[C@@]1(C)C[C@@H](CC)[C@H](CC(=O)OC)OO1 44361441 CWUVZQMWRPJSFS-CSCYEHOYSA-N 312.450 4.437 50 1 DIGF CCOc1cc(/C(=C/C#N)c2ccc(OC)c(C)c2)ccc1OC 35812332 AJQZCACDXGLQGS-LICLKQGHSA-N 323.392 4.366 50 1 DIGF COc1ccc(OC)c([C@@H]2C(C#N)=C(C)N=C3CCCC(O)=C32)c1 103523782 FEPATTKTDBXQBE-GOSISDBHSA-N 324.380 4.036 50 1 DIGF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CC=C(C)C=O 2356626173 MTXBOUHFHLZZDV-QGZVKYPTSA-N 318.457 4.474 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)([C@H](C)Cl)O2 587373431 QPAGFMNNCORLPO-SGTLLEGYSA-N 315.800 4.065 50 1 DIGF CCO/C(O)=C(C#N)/C=N/c1cc(C(C)(C)C)sc1C(C)=O 101863396 YGIJETWBAICKCF-KTVMIKCGSA-N 320.414 4.280 50 1 DIGF C=C[C@H]1C[C@H](C)[C@H]2CC[C@](C)(N=C=S)[C@H]3CCC(=C)[C@]1(O)[C@@H]32 28000991 QSVHAPLQFKKSGI-KFZCHHPSSA-N 317.498 4.413 50 1 DIGF C[C@]1(O)C[C@@]23CC[C@H]1C[C@@H]2[C@]1(C)CCC[C@@](C)(OO)[C@@H]1CC3 2356667399 KZQZXWKKQVIXHR-DHSBUKHISA-N 308.462 4.392 50 1 DIGF CC[C@@H]1O[C@@H]2[C@@H](C=CCC=CCCCC(=O)O)[C@@H]1C[C@H]2Cl 2356796518 NIRVLEHWGGWFKS-KSXIZUIISA-N 312.837 4.165 50 1 DIGF CCC(CC)[C@@H]1OO[C@@H]2CCC[C@](c3ccccc3)(OO1)O2 38158880 PCRDZZVWDRSEKX-BRWVUGGUSA-N 308.374 4.038 50 1 DIGF COc1ccc(OC)c([C@H]2C(C#N)=C(C)N=C3CCCC(O)=C32)c1 103523779 FEPATTKTDBXQBE-SFHVURJKSA-N 324.380 4.036 50 1 DIGF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(CO1)[C@@H]2C/C=C(/C=O)CC=O 257749081 ZAWCPGMKVKTLKI-CHZXZBEKSA-N 318.457 4.102 50 1 DIGF endogenous,in-man Fc1ccc2c(c1)C[C@H]1CCCN1[C@@]2(CCl)CC(F)(F)F 963092910 AWFUATFCXNUAJM-TZMCWYRMSA-N 321.745 4.233 50 1 DIGF CC(C)=CCCC(C)=C[C@@H]1C[C@]12COC(=O)[C@@H]1C(C=O)=CC[C@@H]12 2356402702 NXBLAUJJMPJWCT-RMJJICAUSA-N 314.425 4.004 50 1 DIGF C=C(CC[C@H](O)c1ccccc1)[C@H]1COC2(CCCCC2)OO1 43845675 SRXDVHBQCOTMTO-ZWKOTPCHSA-N 318.413 4.064 50 1 DIGF CCCC[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3 103104869 NCRPMFJIMMDUKN-XSIWTTSSSA-N 324.461 4.427 50 1 DIGF COC(C)(C)[C@H](Br)c1nc2c(C)ccc(C)c2[nH]1 586971110 LWSJMZQFMSJOAP-GFCCVEGCSA-N 311.223 4.041 50 1 DIGF CC(C)=CCCC(C=O)=CCCC(=CCCC(C)=CCO)CO 2356646934 UUFWIQNOFSEUPP-UHFFFAOYSA-N 320.473 4.276 50 1 DIGF CCOc1cc(/C(=C/C#N)c2cccc(OC)c2)ccc1OC 38219749 SLLFJRFQUSVCAS-LICLKQGHSA-N 309.365 4.058 50 1 DIGF C=C([C@@H]1COC2(CCCC2)OO1)C12CC3CC(CC(C3)C1)C2 43552584 VJBCGBYMYZUGCP-LESVLKBLSA-N 304.430 4.376 50 1 DIGF C=C1C(C)=C(C#N)C(=O)N1c1c(C)cc(Cl)cc1C(C)C 64274696 OMLCEVKUFSJHAD-UHFFFAOYSA-N 300.789 4.472 50 1 DIGF CCO[P@](=O)(CCCCCCN=C=S)c1ccccc1 1857767958 TTWCVMGJNYLEOC-LJQANCHMSA-N 311.387 4.290 50 1 DIGF c1ccc([C@@]23OOC4(CCCCC4)OO[C@H]2[C@H]2CC[C@H]3C2)cc1 100805533 VZNMPOSJQZQXCH-XPYUAMARSA-N 316.397 4.251 50 1 DIGF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CCl)[C@H]1CC[C@@H]2O 2356536073 FHHUNXIPEAHYQC-CABLIKTCSA-N 322.876 4.098 50 1 DIGF C=C(CC[C@H](O)c1ccccc1)[C@@H]1COC2(CCCCC2)OO1 43845673 SRXDVHBQCOTMTO-ROUUACIJSA-N 318.413 4.064 50 1 DIGF Cc1cc2nc([C@H](Cl)CCl)[nH]c2cc1Br 587008649 QBDGKICUDCTTRZ-SSDOTTSWSA-N 308.006 4.153 50 1 DIGF COc1cc(/C=C/C=O)cc2cc(-c3ccc4c(c3)OCO4)oc12 12153952 NAFOURJBZWWEQX-NSCUHMNNSA-N 322.316 4.049 50 1 DIGF CC(C)=CCC[C@H](C)[C@@H]1[C@@H](O)CC(C)=CCC=C(C=O)[C@H]1C=O 2356481353 NGHFQFIGCIVZAK-RNQOJCNYSA-N 318.457 4.027 50 1 DIGF C[C@@H]1CC[C@]2(C=O)C(C=O)=CCC[C@H]2[C@]1(C)CCc1ccoc1 2356410005 ZARDHHMJNIXJKR-NMLACTOBSA-N 314.425 4.369 50 1 DIGF CC(C)=CCC[C@@H]1COC(=O)[C@H]2/C(C=O)=C\C/C=C(\C)CC[C@H]12 140589999 JFACUMNXUGJAEQ-LWLNOYQOSA-N 316.441 4.394 50 1 DIGF C/C(=N\NC(=O)/C=C/c1ccc(C(C)C)cc1)c1ccc(O)cc1 1857646907 FWGRQLBWQWRORG-CXUMLNDESA-N 322.408 4.069 50 1 DIGF C=CCc1c(CCl)[nH]c2c1c(Br)cc1n[nH]cc12 587621442 UIPZBYRHEXFGAO-UHFFFAOYSA-N 324.609 4.274 50 1 DIGF CC1(C)CCC[C@@]2(C)[C@@H]3CC(=C(C=O)CCO)O[C@]3(C)CC[C@H]12 2356782890 KLSZLVNNDDPPMI-PIKOESSRSA-N 320.473 4.243 50 1 DIGF CCOc1cccc(-c2ccc(NC(=O)/C(C#N)=C(/C)O)cc2)c1 100035648 RPILZQUCBKIPAZ-AQTBWJFISA-N 322.364 4.046 50 1 DIGF in-vivo N#C/C(=C\c1ccccc1)c1nc2cc(Cl)nc(Cl)c2[nH]1 587188066 ODLQDBZGQZUTFH-UXBLZVDNSA-N 315.163 4.329 50 1 DIGF CCC=C[C@H](CC)C[C@]1(C)C[C@@H](CC)[C@H](CC(=O)OC)OO1 2356476200 CWUVZQMWRPJSFS-UIBIWLFHSA-N 312.450 4.437 50 1 DIGF OCC1=CC=C(COc2ccccc2C(F)(F)F)SS1 6567863 LRCKHMGQBMFXPG-UHFFFAOYSA-N 320.357 4.239 50 1 DIGF CCCCCC[C@H](Cl)CCCCC(=O)O[C@@H](C)C(=O)O 1911573192 FVQZHQYFGGVUMB-STQMWFEESA-N 306.830 4.141 50 1 DIGF Fc1cc2[nH]c(CCCCBr)nc2cc1Cl 586972619 XUIKVTGZMUQOMT-UHFFFAOYSA-N 305.578 4.073 50 1 DIGF N#C/C(=C/c1ccccc1)c1nc2cc(C(F)(F)F)cnc2[nH]1 587188712 UZLKWQJMHPSQTM-WDZFZDKYSA-N 314.270 4.041 50 1 DIGF CCCc1c(O)ccc2c1O[C@@](CCl)(C1CCCC1)CC2=O 587461175 QEJDJRHIKBMQKC-SFHVURJKSA-N 322.832 4.478 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccc(C=C(C#N)C#N)cc1 587905931 NGZJAAXYZROWGW-UHFFFAOYSA-N 318.763 4.179 50 1 DIGF CC(C)=CCC[C@H](C)[C@@H]1[C@@H](O)CC(C)=CCC=C(C=O)[C@@H]1C=O 2356481351 NGHFQFIGCIVZAK-LEAZDLGRSA-N 318.457 4.027 50 1 DIGF CCCC[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3 145381651 NCRPMFJIMMDUKN-YRPRCUQKSA-N 324.461 4.427 50 1 DIGF CCOC(=O)[C@@H](Cl)c1[nH]c2ccc(F)c(Cl)c2c1C 587628160 JBKYSJHEKSILFA-NSHDSACASA-N 304.148 4.112 50 1 DIGF O=[N+]([O-])c1ccc2c(CCCl)c(-c3ccc(O)cc3)[nH]c2c1 587645228 ZZZWRNXSFVOQHJ-UHFFFAOYSA-N 316.744 4.230 50 1 DIGF C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C=C4C=O)CC[C@@H]12 100780651 DIURMAFIAYOVGU-KOSZUTRVSA-N 316.441 4.219 50 1 DIGF endogenous,in-man CC(C)=CCC[C@@H](C)[C@H]1CC=C(C=O)[C@H]2CC=C(C)[C@@H]2[C@H]1O 238747037 BPLZGSCDXJUDTI-SBUWESJJSA-N 302.458 4.457 50 1 DIGF N#C/C(=C\c1cc(Br)c[nH]1)c1ccc(Cl)cc1 38237080 BXBWLJMDQCWOBG-BJMVGYQFSA-N 307.578 4.495 50 1 DIGF Cc1cc(Br)cc2nc([C@H](C)Br)[nH]c12 587008611 MWIAELPHLMIJQH-LURJTMIESA-N 318.012 4.090 50 1 DIGF Cc1ccc2c(ccc3nc(/C(C#N)=C\c4ccccc4)[nH]c32)n1 587187672 JITCELQHPPDPGT-PTNGSMBKSA-N 310.360 4.484 50 1 DIGF Fc1cc(C(F)(F)F)c2[nH]c([C@H](Cl)CCl)nc2c1 587007817 HPZNYIMPCLZHPX-ZCFIWIBFSA-N 301.070 4.240 50 1 DIGF CC1(C)O[C@@](C)(/C=C/Cl)[C@H](Cl)C[C@@H]1Br 138438649 UZDVEPSWHCPIPM-XCPMLMSESA-N 302.039 4.067 50 1 DIGF CC(C)(F)[C@@H](Br)c1nc2ccc(F)c(F)c2[nH]1 587086904 IMHSIALEZPNEHA-VIFPVBQESA-N 307.113 4.025 50 1 DIGF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@]2(CCl)CC(F)(F)F 963092907 AWFUATFCXNUAJM-JSGCOSHPSA-N 321.745 4.233 50 1 DIGF C=C1CC[C@@H]2CC(C)(C)CC[C@@]2(C)[C@H]1C=C(C=O)CC(=O)O 2356707957 CHHQTPFXXAESCP-JTDSTZFVSA-N 304.430 4.385 50 1 DIGF C=CCOC[C@@H](C)N(C(=O)CCl)C(=C(C)C)c1ccccc1 103171161 VETXRMNZSLDLJD-OAHLLOKOSA-N 321.848 4.096 50 1 DIGF C[C@H](NC(=O)C(C#N)=C1CCCCC1)c1ccc(Cl)cc1 103181043 URESTCSQSGIXCD-LBPRGKRZSA-N 302.805 4.301 50 1 DIGF C[C@]1(CO)CCC[C@]2(C)[C@@H]1CC[C@]13C=C(COO)[C@H](CC[C@@H]21)C3 238742538 UEDUPDORWMKTOQ-YLKQWYNWSA-N 320.473 4.418 50 1 DIGF C=C(C)[C@H]1CC/C(C)=C/CC[C@@]2(C)O[C@@H]2CC/C(C=O)=C/[C@@H]1O 95594699 LCBUQKCOEKDFNY-MBLIOJPPSA-N 318.457 4.123 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(CCl)c1)O2 587373415 DFAGLHATYSWOQI-MRXNPFEDSA-N 301.773 4.023 50 1 DIGF CCOc1cc(/C(=C\C#N)c2ccc(NC)cc2)ccc1OC 73198851 CEPZWKIBCFQSSQ-BOPFTXTBSA-N 308.381 4.091 50 1 DIGF CCCc1c(O)ccc2c1O[C@@](CCl)(C1CCC1)CC2=O 587461854 UNLHBLOPRPKIES-KRWDZBQOSA-N 308.805 4.088 50 1 DIGF O=[N+]([O-])c1ccc2c(CCCl)c(CCCCl)[nH]c2c1 587644637 JFAIPXMLJOXRFJ-UHFFFAOYSA-N 301.173 4.029 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccc(OCCCl)cc1 587907409 LNUPHPCQJPRKQQ-UHFFFAOYSA-N 321.203 4.366 50 1 DIGF CCOc1cccc(/C=C(\C#N)c2cc(OC)cc(OC)c2)c1 1772652798 SIMCTANWCXZNJU-LZYBPNLTSA-N 309.365 4.167 50 1 DIGF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1[C@@H]1C=C(C=O)CC(=O)O1 2356514717 LHVAYZLTQASYCO-QXOCSCLMSA-N 316.441 4.226 50 1 DIGF N#C/C(=C\c1ccccc1)c1nc2cc(Cl)c(Cl)nc2[nH]1 587188012 NLRHMYZYJWQUEV-UXBLZVDNSA-N 315.163 4.329 50 1 DIGF CCCc1c(O)ccc2c1O[C@@](C)(CCCCCl)CC2=O 587461876 UUSVIASMZXPCQW-KRWDZBQOSA-N 310.821 4.478 50 1 DIGF Nc1ccc(Oc2ccc3nc([C@@H](Cl)CCl)[nH]c3c2)cc1 587008338 NWJRAMKSVUGMTQ-LBPRGKRZSA-N 322.195 4.456 50 1 DIGF CCOC(=O)[C@H](Cl)c1[nH]c2cccc([N+](=O)[O-])c2c1C(C)C 587644353 WDAJDBWULHYFAN-CYBMUJFWSA-N 324.764 4.043 50 1 DIGF CCOC(=O)[C@H](Cl)c1[nH]c2cc([N+](=O)[O-])ccc2c1C(C)C 587644522 YXEZPGPZODOGBO-CYBMUJFWSA-N 324.764 4.043 50 1 DIGF CC(C)=CC[C@H](O)[C@]1(C)CCC[C@]2(C=O)C(C=O)=C(C)CC[C@H]21 238782817 UMYSTEHACYDMKV-HAGHYFMRSA-N 318.457 4.005 50 1 DIGF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)[C@H]1C=C(C=O)CC(=O)O1 15162130 DOLQTXSAYDTTPC-UZKILMIQSA-N 316.441 4.226 50 1 DIGF biogenic Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(N=C=S)cc1)O2 587412081 XCUKVXLHZFVPPU-SFHVURJKSA-N 324.405 4.192 50 1 DIGF C=C(C)[C@H](O)CC[C@]1(C)/C=C\C[C@]2(C)O[C@H]2CC/C(C=O)=C\C1 169292469 ACQYLNJYSCYZAF-HVQXCZCCSA-N 318.457 4.123 50 1 DIGF CC(C)C(C=O)=CC[C@@H]1C(=O)CC[C@@H]2[C@](C)(C=O)CCC[C@@]12C 2356520929 DMFGOABZYZPFTC-LMCOJAPRSA-N 318.457 4.149 50 1 DIGF Nc1ccc(Oc2ccc3nc([C@H](Cl)CCl)[nH]c3c2)cc1 587008337 NWJRAMKSVUGMTQ-GFCCVEGCSA-N 322.195 4.456 50 1 DIGF Cc1[nH]c2c(c1C(C)C)/C(=N/NC(=O)Nc1ccccc1)CCC2 40617129 XBIYVWUXATVQBZ-CJLVFECKSA-N 324.428 4.309 50 1 DIGF CC(C)N(Cc1ccc(Cl)cc1)C(=O)/C=C/[C@@H](C)Cl 103286674 LBURVAYRHVVSCH-OXFRDRNISA-N 300.229 4.261 50 1 DIGF Cc1c(-c2ccc3c(c2)OCO3)oc2ccc(C=CC=O)cc12 2356542726 CTAWCRPKEDDYPZ-UHFFFAOYSA-N 306.317 4.349 50 1 DIGF CCCC[C@H]1CC(=O)[C@@H]2CCCC[C@@]23CC[C@H](CSC#N)N13 145434903 OJTMGSOUEMSVPX-UIBIWLFHSA-N 320.502 4.126 50 1 DIGF Fc1cc(Cl)cc2nc(CCCCBr)[nH]c12 586972081 FUHZUSYWHXMVLA-UHFFFAOYSA-N 305.578 4.073 50 1 DIGF CC1=C(C=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@H](C(=O)O)[C@@H](C)CC[C@]21C 2356754326 WSXOPTMEMFGBLA-CMJRQMOPSA-N 304.430 4.075 50 1 DIGF CCCCCC[C@@H](Cl)CCCCC(=O)O[C@H](C)C(=O)O 1911573189 FVQZHQYFGGVUMB-CHWSQXEVSA-N 306.830 4.141 50 1 DIGF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C=CC(C=O)=CCO 2356506642 HWPDWZDRIFADHK-GGPKGHCWSA-N 302.458 4.459 50 1 DIGF CC(C)C1=C2C3=CC=C(C=O)C[C@H](O)[C@@]3(C)CC[C@@]2(C)CC1 14447175 OJMVUIQFSYRFTF-SXLOBPIMSA-N 300.442 4.356 50 1 DIGF biogenic C=C(Cl)[C@]1(C)OC(C)(C)[C@H](Br)C[C@H]1Cl 2356719838 JIYDPDVHIGOLQZ-MRTMQBJTSA-N 302.039 4.067 50 1 DIGF C=C(Cl)[C@]1(C)OC(C)(C)[C@@H](Br)C[C@H]1Cl 2356719841 JIYDPDVHIGOLQZ-XKSSXDPKSA-N 302.039 4.067 50 1 DIGF N#C/C(=C(/O)COc1ccccc1)c1nc2ccccc2s1 101567667 PZQDXJDKTYRXMJ-SQFISAMPSA-N 308.362 4.168 50 1 DIGF N#C/C(=C/c1ccccc1)c1nc2ccc(Br)cc2[nH]1 587187591 JCRFQPCTAPCWPJ-WQLSENKSSA-N 324.181 4.390 50 1 DIGF C/C1=C/CC/C(C=O)=C\CC[C@H](CO)[C@H]2C[C@@H](CC1)C(C)(C)O2 15161688 OCMSXDINEKCCAU-NCJORANTSA-N 320.473 4.204 50 1 DIGF c1ccc([C@]23OOC4(CCCCC4)OO[C@@H]2[C@H]2CC[C@H]3C2)cc1 195062277 VZNMPOSJQZQXCH-ITQYTPKQSA-N 316.397 4.251 50 1 DIGF CCCCC[C@H]1CO[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3 43366321 NQSOSVGWQDBEGM-HHWBLVPJSA-N 324.461 4.429 50 1 DIGF CC(C)C1=C2C3=CC=C(C=O)C[C@@H](O)[C@@]3(C)CC[C@]2(C)CC1 85842655 OJMVUIQFSYRFTF-HOJAQTOUSA-N 300.442 4.356 50 1 DIGF CCCc1c(O)ccc2c1O[C@](CCl)(C(C)(C)C)CC2=O 587460995 VRPPWWIYHDJURD-QGZVFWFLSA-N 310.821 4.334 50 1 DIGF C=C[C@@]1(C)CC=C2[C@H](CC[C@H]3[C@](C)(C(=O)NN)CCC[C@@]23C)C1 27093364 AURNZDRKZMLHPN-WNBBLEAESA-N 316.489 4.112 50 1 DIGF C=C1CC[C@H](Br)[C@]2(C)CC[C@@](O)(C(C)C)C[C@H]12 2356691623 QQZXBIKGXNPCLZ-BARDWOONSA-N 301.268 4.293 50 1 DIGF CC(C)=CCN1Cc2cccc3nc(S)n(c23)[C@H](Cl)[C@@H]1C 29307464 AHYLGVOGORGWEJ-NHYWBVRUSA-N 321.877 4.233 50 1 DIGF CC(C)(C)[Si](C)(C)O[C@@]12C#C/C=C\C#CCC(=CCC1)C2=O 195357573 VNQJIBDWVUVYPF-QJSCKGPTSA-N 312.485 4.003 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(C1CCCCC1)O2 587373494 RFDSBUQFCLPXKY-KRWDZBQOSA-N 307.821 4.100 50 1 DIGF C=C(C)[C@@H]1CC[C@@]23C=C(C=O)[C@@H](CC[C@@H]2[C@]1(C)CCC(=O)O)C3 2356575110 AVMDINWQUHLKEA-TWRRNRRFSA-N 316.441 4.385 50 1 DIGF N#C/C(=C/c1ccccc1)c1nc2cc(C(F)(F)F)ncc2[nH]1 587188989 XIUQTTUZDRRNCZ-WDZFZDKYSA-N 314.270 4.041 50 1 DIGF COc1ccc(/C=C(C#N)/C(C#N)=C\c2ccc(OC)cc2)cc1 85665065 HCHFRAXBELVCGG-MJZABRMRSA-N 316.360 4.218 50 1 DIGF CC1(C)CCC[C@]2(C)[C@@H]3CC=C(C=O)C[C@H](O)CC3=CC[C@H]12 2356397702 QMWWPJQKMMFEGS-JRBPQWBISA-N 302.458 4.435 50 1 DIGF C=C[C@@](C)(O)CC[C@H]1C(C)=CC[C@H](Br)C1(C)C 34126634 HVMCWEXQZCWLSV-KCQAQPDRSA-N 301.268 4.460 50 1 DIGF c1ccc([C@@H]2OO[C@@H]3[C@H]4CC[C@@H](C4)[C@]3(c3ccccc3)OO2)cc1 253632572 AHWYYKFVIQCORM-FLNBYBTLSA-N 324.376 4.289 50 1 DIGF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)[C@H]1C=C(C=O)C[C@H](O)O1 15162111 YMFVJKUBSNKLGJ-VHLJGOKISA-N 318.457 4.018 50 1 DIGF biogenic C[C@]1(C(=O)O)CCC[C@@]2(C)[C@H]3CC[C@H]4C[C@@]3(C=C4C=O)CC[C@@H]12 85957448 DIURMAFIAYOVGU-UYGWLRSGSA-N 316.441 4.219 50 1 DIGF in-man CO[C@H]1O[C@]2(c3ccc(Cl)cc3)CC[C@H]3CCCC[C@]13OO2 38153519 JRWHJAAOWRGCQA-VJUNAUMWSA-N 324.804 4.167 50 1 DIGF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)[C@H]1CC[C@H](C1)[C@H]2Cl 587502201 UGFANFYQPRSLIG-JSVGYJQLSA-N 316.828 4.307 50 1 DIGF Cc1cc2nc([C@@H](Cl)CCl)[nH]c2cc1Br 587008657 QBDGKICUDCTTRZ-ZETCQYMHSA-N 308.006 4.153 50 1 DIGF CC(C)N(Cc1ccc(Cl)cc1)C(=O)/C=C/[C@H](C)Cl 103286676 LBURVAYRHVVSCH-KFRNIWOLSA-N 300.229 4.261 50 1 DIGF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@@]1(C)CCl)CC2=O 587461202 QPLLKJPMSGRWPR-ROUUACIJSA-N 322.832 4.478 50 1 DIGF C=C(c1ccc(C#N)cc1)N(C(=O)CCl)c1c(C)cccc1C 103198613 DBSHEYNJOPIVFF-UHFFFAOYSA-N 324.811 4.418 50 1 DIGF COc1cc2nc(/C(C#N)=C\c3ccc(C)cc3)[nH]c2cc1F 587187523 IDFDFFRJNWPINK-QPEQYQDCSA-N 307.328 4.083 50 1 DIGF CCCCCCNC(=O)/C(C#N)=C/c1c(C)[nH]c2ccccc12 40430633 NSRZFNMPXMPQMX-NTCAYCPXSA-N 309.413 4.080 50 1 DIGF CCOc1cc(/C(=C\C#N)c2ccc(N(C)C)cc2)ccc1OC 73198852 RVFVEXXATYJAGA-PDGQHHTCSA-N 322.408 4.115 50 1 DIGF CC1([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587496851 GLXTUTOCGJUWHR-GOSISDBHSA-N 304.817 4.308 50 1 DIGF CCOC(=O)/C(C#N)=C\Nc1ccc2sc3ccccc3c2c1 1772632796 JIKMRIGTKSRMCT-QXMHVHEDSA-N 322.389 4.437 50 1 DIGF C=C1C[C@H]([C@@H](C)CCC=C(C)C)C[C@H]2C(C=O)=CC[C@H]1[C@H]2O 2356674096 UZZGZSLOSSSRRL-LXPIXPORSA-N 302.458 4.457 50 1 DIGF CC1(C)CCC[C@]2(C)[C@@H](C/C=C(/C=O)CC=O)[C@@H](C=O)CC[C@@H]12 36489013 VOEKGBXENFNRQW-LHFGOLARSA-N 318.457 4.149 50 1 DIGF C=C1C(C)=C(C#N)C(=O)N1c1ccc(Cl)c(Cl)c1Cl 64491906 MQOHRQLPMVUPBP-UHFFFAOYSA-N 313.571 4.347 50 1 DIGF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)[C@H]1CC[C@H](C1)[C@@H]2Cl 587502169 UGFANFYQPRSLIG-HTLFUODRSA-N 316.828 4.307 50 1 DIGF N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CCCC1 100785118 CORGZKCKAFORBV-YPKPFQOOSA-N 324.302 4.170 50 1 DIGF C=C1C[C@H]([C@@H](C)CCC=C(C)C)C[C@H]2C(C=O)=CC[C@H]1[C@@H]2O 2356674097 UZZGZSLOSSSRRL-ZQOVORKSSA-N 302.458 4.457 50 1 DIGF CCC[C@H](C)CO[C@@H]1Sc2ccccc2[C@@H](O)[C@H]1Cl 103182687 HRYFNAZAGPIYQN-CJYSPXJISA-N 300.851 4.212 50 1 DIGF Cc1ccc(C(C)C)c(OCC(=O)N/N=C\C2CCCCC2)c1 13139993 NHKQFVCBOSSXFL-NDENLUEZSA-N 316.445 4.180 50 1 DIGF C/C(C=O)=C\CC/C(C)=C/COc1ccc2ccc(=O)oc2c1 38690899 OZFTXBJNAKKHNE-QNCWQPSJSA-N 312.365 4.044 50 1 DIGF O=C(N/N=C/c1ccc(F)cc1)Nc1cccc2ccccc12 53295151 KNGRDTOBFRNDSB-UDWIEESQSA-N 307.328 4.135 50 1 DIGF C=C(C)[C@@H]1CC[C@]2(C)CC[C@H](Br)[C@H](C)[C@@]2(O)C1 13379558 NEMATSQLHIPWPF-ZQNQSHIBSA-N 301.268 4.293 50 1 DIGF biogenic CCOc1cc(/C(=C/C#N)c2ccc(NC)cc2)ccc1OC 35804683 CEPZWKIBCFQSSQ-GZTJUZNOSA-N 308.381 4.091 50 1 DIGF CC(C)(OO)[C@@H]1Cc2cc3[nH]c4ccccc4c3cc2[C@@H](O)C1 2356662921 LUVDGCKXUWOVBT-XIKOKIGWSA-N 311.381 4.185 50 1 DIGF C=C(C)[C@@H]1CC[C@@]23C=C(C=O)[C@@H](CC[C@H]2[C@@]1(C)CCC(=O)O)C3 2356575107 AVMDINWQUHLKEA-ABWNYZJXSA-N 316.441 4.385 50 1 DIGF CCC[C@H](C)CO[C@@H]1Sc2ccccc2[C@H](O)[C@@H]1Cl 299848175 HRYFNAZAGPIYQN-FBUXBERBSA-N 300.851 4.212 50 1 DIGF C=CCc1ccc(O)c(-c2ccc(OC)c(C/C=C/C=O)c2)c1 238752807 FGGMUXRNBCXUPD-SNAWJCMRSA-N 308.377 4.094 50 1 DIGF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C(C=O)[C@H](O)OC 2356723750 SNQLYRCMGSUTMV-JRBPQWBISA-N 320.473 4.265 50 1 DIGF CCN(CC)CCC[C@H](C)Nc1ccnc2c1C=C[C@H](Cl)C2 96142505 DOKBRYYUZODGMK-GJZGRUSLSA-N 321.896 4.181 50 1 DIGF COc1ccc(/C(C#N)=C/c2cc3ccccc3[nH]2)cc1OC 299868129 QXOYOGPBAQSEAB-XNTDXEJSSA-N 304.349 4.249 50 1 DIGF CC(C)=CCC[C@]1(C)[C@H](O)CC[C@]2(C=O)C(C=O)=C(C)CC[C@H]12 2356452802 DHXUQAKKYIVUFU-ZRNYENFQSA-N 318.457 4.005 50 1 DIGF CCC(CC)[C@@H]1OO[C@@H]2CCC[C@@](c3ccccc3)(OO1)O2 195317049 PCRDZZVWDRSEKX-ZACQAIPSSA-N 308.374 4.038 50 1 DIGF O=C1C[C@@](CCl)(C2CCC2)Oc2c1ccc1c2CCCC1 587499434 SXWVZBOJZZVNLR-GOSISDBHSA-N 304.817 4.308 50 1 DIGF O=C([C@H](Cl)CCl)N1c2ccccc2Oc2ccccc21 653700270 JRZQFUDPFDKHNR-SNVBAGLBSA-N 308.164 4.303 50 1 DIGF Cc1ccc2sc(-c3ccc(NC(=O)CCl)cc3)nc2c1 95588951 LHNAECMGGHBVHV-UHFFFAOYSA-N 316.813 4.449 50 1 DIGF COC(C)(C)[C@@H](Br)c1nc2ccc(C)c(C)c2[nH]1 586970803 HAJJTWRLDOZQJA-LBPRGKRZSA-N 311.223 4.041 50 1 DIGF C[C@H](Cl)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586985498 IRUNBIQIMQEFLQ-VIFPVBQESA-N 309.752 4.452 50 1 DIGF COc1ccc(C/C(O)=C(\C#N)c2nc3ccccc3s2)cc1 101466727 MKGMBIUDRKVADP-PEZBUJJGSA-N 322.389 4.340 50 1 DIGF c1ccc([C@@]23OOC4(CCCCC4)OO[C@@H]2[C@H]2CC[C@H]3C2)cc1 253635150 VZNMPOSJQZQXCH-RMRDIRSESA-N 316.397 4.251 50 1 DIGF CC(C)(F)[C@@H](Br)c1nc2cnc3ccccc3c2[nH]1 587086853 HUTROSRBRUABJR-LBPRGKRZSA-N 322.181 4.295 50 1 DIGF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC=C(C=O)[C@H](O)OC 2356723751 SNQLYRCMGSUTMV-SOAMZJECSA-N 320.473 4.265 50 1 DIGF Cc1ccc(OC/C(O)=C(\C#N)c2nc3ccccc3s2)cc1 101948493 XFIVAVHAOBPFAL-PEZBUJJGSA-N 322.389 4.476 50 1 DIGF C[C@@H](Cl)C(=O)n1cc(-c2ocnc2Cl)c2ccccc21 103215044 WACSCBKBXIOEIF-MRVPVSSYSA-N 309.152 4.217 50 1 DIGF Cc1ccc2c(ccc3nc(/C(C#N)=C/c4ccccc4)[nH]c32)n1 587187674 JITCELQHPPDPGT-RVDMUPIBSA-N 310.360 4.484 50 1 DIGF CC(C)=CCC[C@@]1(C)[C@@H]2CCC(C)=C(C=O)[C@@]2(C=O)CC[C@H]1O 2356452799 DHXUQAKKYIVUFU-YRPNKDGESA-N 318.457 4.005 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)([C@@H](C)Cl)O2 587373433 QPAGFMNNCORLPO-XIKOKIGWSA-N 315.800 4.065 50 1 DIGF O=C(N/N=C/c1ccccc1)c1ccc(-c2ccc(Cl)cc2)o1 71340371 ZEDJPBODRLYWCS-UDWIEESQSA-N 324.767 4.364 50 1 DIGF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)OC(=C(C=O)CCO)C[C@@H]12 2356782887 KLSZLVNNDDPPMI-HNBVOPMISA-N 320.473 4.243 50 1 DIGF C=CCC[C@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3 587499277 SCNPDJZTUNUFKD-GOSISDBHSA-N 304.817 4.474 50 1 DIGF C[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@H](O)[C@H](Cl)C[C@H]3[C@@H]21 13651535 SNPCKUJQGYSTJY-GIXKKARUSA-N 320.860 4.073 50 1 DIGF CC(C=O)=C[C@H](C1=C(C)CCCC1(C)C)[C@H]1C=C(C)C(=O)O1 2356693028 VIJGCIHLYOSADX-JKSUJKDBSA-N 302.414 4.146 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccccc1CC(=O)Cl 587901839 WCWAIPWVOUBHEW-UHFFFAOYSA-N 319.187 4.056 50 1 DIGF CC[C@@H]1C[C@@](C=Cc2ccccc2)(CC)OO[C@H]1CC(=O)O 2356790511 FRAXXRVHRJWSCM-RYRKJORJSA-N 304.386 4.070 50 1 DIGF CO[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H](C)/C1=C/CCl 195343830 RJHDSWIPNCAWMZ-MPKNTLMZSA-N 320.933 4.323 50 1 DIGF CCCCCCCCC[C@]1(OC)CC[C@@H](CC(=O)OC)OO1 43920037 OFSOKSRWPVKODR-DOTOQJQBSA-N 316.438 4.144 50 1 DIGF Cn1c(/C(C#N)=C(\O)c2ccc(Cl)s2)nc2ccccc21 101800660 PNXFYJKDSCKNMJ-ZROIWOOFSA-N 315.785 4.238 50 1 DIGF Cc1c(F)ccc2c1[C@](C)(c1ccc(N=C=S)cc1)NCC2 962087200 BPZYYFIMSLJBJG-SFHVURJKSA-N 312.413 4.278 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(C1CCCCC1)O2 587373502 RFDSBUQFCLPXKY-QGZVFWFLSA-N 307.821 4.100 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(CCl)c1)O2 587377745 YANHGUIPSVZOHK-SFHVURJKSA-N 315.800 4.197 50 1 DIGF C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@]13C=C(C=O)[C@H](CC[C@@H]21)C3 34645440 DIURMAFIAYOVGU-PMHNSBFUSA-N 316.441 4.219 50 1 DIGF biogenic,in-vitro CCOC(=O)[C@@H](Cl)c1[nH]c2cc(Cl)c(F)cc2c1C 587628063 GRJUAXHHSYCZHI-NSHDSACASA-N 304.148 4.112 50 1 DIGF CC(C)C1=CC[C@]2(C)[C@@H](Br)CC[C@@](C)(O)[C@@H]2C1 13379541 OPHAVXJHWDQEBW-CBBWQLFWSA-N 301.268 4.293 50 1 DIGF O=CC1=CC=C(c2cccs2)C[C@H]1c1ccc([N+](=O)[O-])cc1 40835545 XBEKUSQFXRHVNV-INIZCTEOSA-N 311.362 4.353 50 1 DIGF C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@H](Br)C1(C)C 85886751 DDROGZIGNULDJY-KCQAQPDRSA-N 301.268 4.460 50 1 DIGF Cc1c(F)ccc2nc([C@H](Br)C(C)(C)F)[nH]c12 587087838 WEMLLHHNBMBBSN-JTQLQIEISA-N 303.150 4.195 50 1 DIGF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC=C(C=O)[C@@H](O)OC 2356723748 SNQLYRCMGSUTMV-FTEYMNFISA-N 320.473 4.265 50 1 DIGF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1C[C@H]1OOCC=C1C 2356605234 YSIWCSGRHGCCHJ-HGJKNBTDSA-N 320.473 4.423 50 1 DIGF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CC=C(C)C=O 2356626172 MTXBOUHFHLZZDV-PIKOESSRSA-N 318.457 4.474 50 1 DIGF CC(C)c1ccc(/C=N\NC(=O)c2cccc(Cl)c2)cc1 33286301 FWQKTZCKWQLAQJ-ODLFYWEKSA-N 300.789 4.227 50 1 DIGF CC1=C(C#N)[C@H](c2cccc(O)c2)C2=C(O)CC(C)(C)CC2=N1 103997774 UXXXJLZOUOTVRF-KRWDZBQOSA-N 308.381 4.360 50 1 DIGF O=C(O)c1cccc2c(CCl)c(-c3ccc(F)cc3)[nH]c12 587638564 RZVRWCAFZIBAGR-UHFFFAOYSA-N 303.720 4.411 50 1 DIGF C=C(C)[C@@H]1CC=C(C=O)CC[C@@H]2O[C@]2(C)CC[C@@H](O)C(=C)CC1 2356497368 LLWPOFJGFVFMKR-ZGXWSNOMSA-N 318.457 4.123 50 1 DIGF CCc1c(C)[nH]c2c1/C(=N/N(C)C(=O)Nc1ccccc1)CCC2 40764482 AFRYNRQDUWDRPP-OQKWZONESA-N 324.428 4.090 50 1 DIGF N#C/C(C(=O)Nc1ccc(-c2ccc(F)cc2)cc1)=C(/O)C1CC1 100785049 FABSQWSOOLARBU-ZCXUNETKSA-N 322.339 4.177 50 1 DIGF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCCC(C=O)=CC[C@H]12 2356655431 FSANDMCDRZOJHJ-RTBURBONSA-N 314.425 4.456 50 1 DIGF O=C(/C=C/c1ccc(Oc2ccccc2)cc1)OCCCl 27646973 IRSSJIXBOPDERI-DHZHZOJOSA-N 302.757 4.274 50 1 DIGF c1ccc([C@@]23OOC4(CCCCC4)OO[C@@H]2[C@@H]2CC[C@@H]3C2)cc1 169313312 VZNMPOSJQZQXCH-MYZZLAAOSA-N 316.397 4.251 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@](CCCl)(c1ccccc1)O2 587373412 DEVMJJLTEOXBCB-GOSISDBHSA-N 315.800 4.067 50 1 DIGF Cc1cc(Br)c2[nH]c([C@@H](Cl)CCl)nc2c1 587009153 XQCVGTMZBIJMIT-ZETCQYMHSA-N 308.006 4.153 50 1 DIGF O=C(Nc1cccc(SC(F)(F)F)c1)C(Cl)Cl 64475176 OJDGPHPKJLLMPM-UHFFFAOYSA-N 304.120 4.041 50 1 DIGF CC(C)=C(c1ccccc1)N(Cc1ccco1)C(=O)CCl 103198447 OGWNJAAGHGJUNR-UHFFFAOYSA-N 303.789 4.298 50 1 DIGF C=CCSSC=CC[S@](=O)Cc1ccc(OC)cc1 1857623591 LAZTYGPMPXTLAJ-IBGZPJMESA-N 314.497 4.025 50 1 DIGF C=C(C)[C@@H]1CC[C@@]2(C)[C@H](C1)[C@](C)(O)CC[C@H]2Br 2356789425 DHDVAVKPPXGHEQ-QKGCVVFFSA-N 301.268 4.293 50 1 DIGF CC(C)/C(C=O)=C\C[C@H]1C(=O)CC[C@@H]2[C@@](C)(C=O)CCC[C@@]21C 95914144 DMFGOABZYZPFTC-MFCZGBMGSA-N 318.457 4.149 50 1 DIGF biogenic,in-vitro C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CC=C(C)C=O 2356626171 MTXBOUHFHLZZDV-LCLWPZTBSA-N 318.457 4.474 50 1 DIGF CCCc1c(O)ccc2c1O[C@@](CC)(CCCCl)CC2=O 587461619 RSLCRHCIULCEOD-KRWDZBQOSA-N 310.821 4.478 50 1 DIGF Cc1ccc(C2=CC=C(C=O)[C@@H](c3ccc([N+](=O)[O-])cc3)C2)o1 40429126 CSISJBMSNFDIAO-QGZVFWFLSA-N 309.321 4.192 50 1 DIGF [C-]#[N+]C(=C\c1ccc(O)c(O)c1)/C(=C\c1ccc(O)cc1)[N+]#[C-] 85637493 ZEVJVXZODXFQEV-TYVLLQCESA-N 304.305 4.024 50 1 DIGF Fc1ccc2c(c1)C[C@H]1CCCN1[C@]2(CCl)CC(F)(F)F 963092909 AWFUATFCXNUAJM-OCCSQVGLSA-N 321.745 4.233 50 1 DIGF C[C@@]1(CSc2ccc(Cl)cc2)COC2(CCCC2)OO1 44031643 XRFGCIXIGJBXNY-AWEZNQCLSA-N 314.834 4.440 50 1 DIGF BrCc1nc2cccc(OCc3ccccc3)c2[nH]1 586972127 HJBJTGDXMZSCLC-UHFFFAOYSA-N 317.186 4.037 50 1 DIGF CNC(=O)c1ccc2c(c1)[C@@H](Cl)c1ccccc1[C@H]2Cl 26498846 LHIXATBKIDLISN-CABCVRRESA-N 306.192 4.016 50 1 DIGF CCCc1c(O)ccc2c1O[C@]1(CCCC[C@H]1Cl)CC2=O 587463593 YWJWFDYQTFYOKL-NVXWUHKLSA-N 308.805 4.230 50 1 DIGF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1C/C=C(\C)C=O 40973898 NBGCWDAYASHSEK-WCBDFPTQSA-N 304.430 4.385 50 1 DIGF Cc1c(F)ccc2nc([C@@H](Br)C(C)(C)F)[nH]c12 587087839 WEMLLHHNBMBBSN-SNVBAGLBSA-N 303.150 4.195 50 1 DIGF N#C/C(=C\c1ccccc1)c1nc2c(Cl)cnc(Cl)c2[nH]1 587187940 MJMYMTRQNWLBLA-UXBLZVDNSA-N 315.163 4.329 50 1 DIGF CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@@H]1Cl)CC2=O 587463596 YWJWFDYQTFYOKL-RDJZCZTQSA-N 308.805 4.230 50 1 DIGF COc1ccc(C=C(C#N)C(C#N)=Cc2ccc(OC)cc2)cc1 2356450060 HCHFRAXBELVCGG-UHFFFAOYSA-N 316.360 4.218 50 1 DIGF CC[C@@H](C)c1ccc(NC(=O)/N=N/C(=O)NCCCl)cc1 28948535 VBFJSZBGMMVWPV-XZDDXTHTSA-N 310.785 4.133 50 1 DIGF C#CC=CCC=CC[C@@H]1O[C@H](CC)[C@H](Br)[C@H]1Cl 2356388473 GYCLOTDSYCOVRX-RFGFWPKPSA-N 317.654 4.061 50 1 DIGF C[C@@H](c1ccc(CBr)cc1)c1nc2cnccc2[nH]1 586972707 AIOSBAJLRAYQAQ-JTQLQIEISA-N 316.202 4.005 50 1 DIGF CC(C)(F)[C@@H](Br)c1nc2cccc(Cl)c2[nH]1 587087580 RUAFKKPYGXTZQL-VIFPVBQESA-N 305.578 4.400 50 1 DIGF CCCc1c(O)ccc2c1O[C@](CC)(CCCCl)CC2=O 587461621 RSLCRHCIULCEOD-QGZVFWFLSA-N 310.821 4.478 50 1 DIGF COc1ccc(C(C#N)=C2C=C(Cl)C(=NO)C=C2Cl)cc1 1857623430 QMLYOPFBIJNSGD-UHFFFAOYSA-N 321.163 4.062 50 1 DIGF CC(OCCc1ccc([N+](=O)[O-])cc1)=C(C#N)c1ccccc1 2356868842 UYIXDSZCKXBFEK-UHFFFAOYSA-N 308.337 4.109 50 1 DIGF COC(C)(C)[C@H](Br)c1nc2cc(C)cc(C)c2[nH]1 586971268 PKIXEPBHGYYHKR-GFCCVEGCSA-N 311.223 4.041 50 1 DIGF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@H](C=O)[C@H]2CC=C(C=O)CC=O 2356674108 VOEKGBXENFNRQW-HLNWXESRSA-N 318.457 4.149 50 1 DIGF CC1(C)C[C@H]([C@]23C[C@H]2C[C@](C)(O)C3)CC[C@H]1Br 2356672964 DFPDSQVEWPQCNC-MYYUVRNCSA-N 301.268 4.127 50 1 DIGF C[C@@H](CCC(=O)c1coc2cc([N+](=O)[O-])ccc12)CC(=O)Cl 587279751 QUCPFDFGSGXFML-VIFPVBQESA-N 323.732 4.096 50 1 DIGF CC(C)=CCC/C(C=O)=C\CC/C(C=O)=C\CC/C(C)=C/CO 238763421 YBLPNTVEKWJIQP-JXHRTOTGSA-N 318.457 4.482 50 1 DIGF CCOP(=O)(OCC)[C@H](N=C=S)c1ccc(OC)cc1 72106352 FMQDANBIVINFSI-ZDUSSCGKSA-N 315.331 4.063 50 1 DIGF Cc1cc(Br)cc2nc([C@@H](Cl)CCl)[nH]c12 587008951 SLFUGZGAYUJHBS-ZETCQYMHSA-N 308.006 4.153 50 1 DIGF O=[N+]([O-])c1cccc2[nH]c(-c3ccc(O)cc3)c(CCCl)c12 587644732 LYUNXFHDDONVTD-UHFFFAOYSA-N 316.744 4.230 50 1 DIGF C=C(CC[C@@H](O)c1ccccc1)[C@H]1COC2(CCCCC2)OO1 43845676 SRXDVHBQCOTMTO-QZTJIDSGSA-N 318.413 4.064 50 1 DIGF C[C@@H](Cl)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586985497 IRUNBIQIMQEFLQ-SECBINFHSA-N 309.752 4.452 50 1 DIGF N#C/C(=C\c1ccc2ccccc2n1)c1ccc2c(c1)OCO2 653918477 RIKLOBSWNUOVLH-OQLLNIDSSA-N 300.317 4.028 50 1 DIGF CC(C)[C@@H]1CC[C@@H]2[C@@H]3CC=C(C=O)CC[C@]3(C)CC[C@@]12C(=O)O 2356495742 CPHRLSWAAQIOTO-OCBLOMHFSA-N 318.457 4.465 50 1 DIGF CCOC(=O)c1nc2cccc3c2c(c1CCCCCl)CC3 587208995 DUMPYQAEKHAUCI-UHFFFAOYSA-N 317.816 4.072 50 1 DIGF CC[C@@]1(CBr)CC(=O)c2ccc3c(c2O1)CCCC3 587499201 LIFUCCXNFPJESH-INIZCTEOSA-N 323.230 4.074 50 1 DIGF COc1ccc(Cl)cc1C#Cc1cc(C(=O)Cl)ccc1F 587916790 URCRAZOEOHJUHD-UHFFFAOYSA-N 323.150 4.267 50 1 DIGF C[C@@H]1CC[C@]2(C=O)C(C=O)=CCC[C@@H]2[C@@]1(C)CCc1ccoc1 2356410007 ZARDHHMJNIXJKR-XCLNPWKQSA-N 314.425 4.369 50 1 DIGF CCc1[nH]c2c(c1CC)/C(=N/NC(=O)Nc1ccccc1)CCC2 40764334 OIAPIOZWKRSTFP-OQKWZONESA-N 324.428 4.002 50 1 DIGF CC(C=O)=CCC=C(C)[C@@H]1CC[C@@H]2CCC=C3C(=O)OC[C@H]3[C@H]21 2356542721 CKGRYQXSBHOJSK-RNIPGJKVSA-N 314.425 4.004 50 1 DIGF C[C@@H](c1ccc(CBr)cc1)c1nc2cccnc2[nH]1 586972775 BGPGIWPFXRTRBX-JTQLQIEISA-N 316.202 4.005 50 1 DIGF CCCN(Cc1ccc(Cl)cc1)C(=O)/C=C/[C@@H](C)Cl 103286670 JQAUEGBGUFKVOY-OXFRDRNISA-N 300.229 4.262 50 1 DIGF CCCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O 44032049 QQXCUACNIJHCDI-UHFFFAOYSA-N 324.417 4.152 50 1 DIGF O=C(CCCc1c[nH]c2ccccc12)Oc1ccc([N+](=O)[O-])cc1 169336554 VDPMLCMLEKBJQM-UHFFFAOYSA-N 324.336 4.004 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)([C@H](C)Cl)O2 587373429 QPAGFMNNCORLPO-KPZWWZAWSA-N 315.800 4.065 50 1 DIGF C[C@]1(c2ccccc2)COC2(OO1)C1CC3CC(C1)CC2C3 43020747 ASBDYEOGWFIVIX-XQPWLTOXSA-N 300.398 4.033 50 1 DIGF C=C(CC[C@@H](O)c1ccccc1)[C@@H]1COC2(CCCCC2)OO1 43845674 SRXDVHBQCOTMTO-MSOLQXFVSA-N 318.413 4.064 50 1 DIGF [C-]#[N+]C(=C\c1ccc(O)cc1)/C(=C/c1ccc(O)c(O)c1)[N+]#[C-] 95851694 ZEVJVXZODXFQEV-VULZFCBJSA-N 304.305 4.024 50 1 DIGF C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)[C@@]2(C)/C=C/C=C(/C)C=O 238786996 OAIHJXPEYJVLCP-IGDKETGQSA-N 300.442 4.067 50 1 DIGF C[C@]12C[C@H](CCl)[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC[C@H]2O 2356309133 CADGCTOWBAPSFQ-BOIQAPKLSA-N 320.860 4.074 50 1 DIGF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1[C@@H]1C=C(C=O)CC(=O)O1 238779456 LHVAYZLTQASYCO-YTXYEVPYSA-N 316.441 4.226 50 1 DIGF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@]3(C)O)[C@]2(C)C=CC=C(C)C=O 2356402713 OAIHJXPEYJVLCP-FFDFYAMSSA-N 300.442 4.067 50 1 DIGF CC1=C(C#N)[C@@H](CC(C)C)C(C(=O)Nc2ccccc2C)=C(C)N1 1857604650 RJCWVOBTJLGEPJ-MRXNPFEDSA-N 323.440 4.271 50 1 DIGF COC(=O)NN=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 1858608 ISAVJAUSLFYEAU-UHFFFAOYSA-N 323.179 4.102 50 1 DIGF O=C1c2ccccc2-c2cc(CCCCl)nc3ccc(O)c1c23 586986746 TVUIXPWAUZTATR-UHFFFAOYSA-N 323.779 4.323 50 1 DIGF Cc1[nH]c(C(=O)CCl)c(C)c1-c1cc2c3c(cccc3n1)CC2 587209789 XPCGWQDKYXXJEH-UHFFFAOYSA-N 324.811 4.367 50 1 DIGF COc1ccc(Cl)cc1C#Cc1cc(C(=O)Cl)ccc1C 587899662 FAGXTJQLBRTDEU-UHFFFAOYSA-N 319.187 4.436 50 1 DIGF CC(C)COP(=O)(CCCCN=C=S)OCC(C)C 1772620381 MFYSTTLMDYVTMJ-UHFFFAOYSA-N 307.396 4.408 50 1 DIGF CC1(OO[C@@H]2CCCO2)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1 2356412310 NOJFKQPPNORFSH-OAHLLOKOSA-N 322.445 4.358 50 1 DIGF N#C/C(C(=O)Nc1ccc(Oc2ccccc2)cc1)=C(/O)C1CC1 100785004 YRMCLIRNPVPUMS-ZCXUNETKSA-N 320.348 4.163 50 1 DIGF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@H](Cl)C[C@@]43C)[C@@H]1CCC2=O 137397256 AHGJXKIDQVPEIT-YOTXKYLOSA-N 320.860 4.305 50 1 DIGF C=C(C)[C@H]1CC/C(C)=C/CC[C@@]2(C)O[C@@H]2CC/C(C=O)=C\[C@@H]1O 169296381 LCBUQKCOEKDFNY-LDTXXPTRSA-N 318.457 4.123 50 1 DIGF Fc1cc2[nH]c(/C=C\CBr)nc2cc1C(F)(F)F 586973567 LKMUOQOZYPYIPY-UPHRSURJSA-N 323.087 4.129 50 1 DIGF N#C/C(=C/c1ccccc1)c1nc2cc(Cl)c(Cl)nc2[nH]1 587188010 NLRHMYZYJWQUEV-POHAHGRESA-N 315.163 4.329 50 1 DIGF COc1cc(C=CC=O)cc2cc(-c3ccc4c(c3)OCO4)oc12 2356495294 NAFOURJBZWWEQX-UHFFFAOYSA-N 322.316 4.049 50 1 DIGF COC(C)(C)[C@H](Br)c1nc2ccc(Cl)cc2[nH]1 586971002 NJHYRLXETDRENW-SNVBAGLBSA-N 317.614 4.077 50 1 DIGF CSc1ccc2nc([C@@H](Br)C(C)(C)F)[nH]c2c1 587087156 MJOPSBUIOZPROK-SNVBAGLBSA-N 317.227 4.469 50 1 DIGF BrCC[C@@H]1CCc2c1nc1cccc3c1c2CC3 587208730 YDHCDGVXNLOFSH-NSHDSACASA-N 302.215 4.148 50 1 DIGF CC(C)=CCC[C@@H]1COC(=O)[C@@H]2C(C=O)=CCC=C(C)CC[C@H]12 2356473556 JFACUMNXUGJAEQ-GUDVDZBRSA-N 316.441 4.394 50 1 DIGF N#C/C(=C\c1cc(O)cc(O)c1)c1ccc(Cl)c(Cl)c1 169323266 CEEHDIKUJTUKIE-QDEBKDIKSA-N 306.148 4.469 50 1 DIGF CC1(C)[C@H]2CC[C@]3(C)Oc4ccc(O)cc4[C@]14C=C(C=O)CC[C@]234 2356728738 TXSOHFJAYYPXHN-BVOGOJNSSA-N 324.420 4.136 50 1 DIGF COc1ccc([C@]2(OC)C=CC3(CCCCCC3)OO2)cc1 38158537 CGVAQRCDFYOTNU-SFHVURJKSA-N 304.386 4.105 50 1 DIGF CC1(C)O[C@](C)(C=CCl)[C@@H](Cl)C[C@H]1Br 2356704454 UZDVEPSWHCPIPM-KHQFGBGNSA-N 302.039 4.067 50 1 DIGF CC1(C)CCC[C@@]2(C)[C@@H]3CC/C(=C(\C=O)CO)C=C3CC[C@H]12 238759713 DZRCZGSKSCJAQO-LQSIBPKLSA-N 302.458 4.437 50 1 DIGF CCCC[C@@H](OC)c1cccc(NC(=O)NCCCCl)c1 53243488 LBURTVFPCBLQAI-OAHLLOKOSA-N 312.841 4.315 50 1 DIGF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1C/C=C(\C)C=O 238778839 MTXBOUHFHLZZDV-XWSLJIMBSA-N 318.457 4.474 50 1 DIGF c1ccc([C@]23OOC4(CCCCC4)OO[C@@H]2[C@@H]2CC[C@@H]3C2)cc1 169313313 VZNMPOSJQZQXCH-KLICCBINSA-N 316.397 4.251 50 1 DIGF Br[C@H]1CCCCc2c1nc1cccc3c1c2CC3 587209469 QAPZBMGXEJLTKS-ZDUSSCGKSA-N 302.215 4.496 50 1 DIGF C[C@@]1(C(=O)O)CCC[C@]2(C)[C@H]3CC[C@H]4C[C@@]3(C=C4C=O)CC[C@@H]12 85957445 DIURMAFIAYOVGU-WBHOZWEQSA-N 316.441 4.219 50 1 DIGF in-man O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@@H](Cl)CC3 586987268 VAWBITUBGXKMIZ-LBPRGKRZSA-N 321.763 4.378 50 1 DIGF C=C(C)[C@@H]1CC[C@@]23C=C(C=O)[C@@H](CC[C@@H]2[C@@]1(C)CCC(=O)O)C3 2356575108 AVMDINWQUHLKEA-LFWUDYNKSA-N 316.441 4.385 50 1 DIGF CC1(C)[C@H]2CC[C@]3(C)Oc4ccc(O)cc4[C@@]14C=C(C=O)CC[C@@]234 2356728741 TXSOHFJAYYPXHN-PMXSJFBMSA-N 324.420 4.136 50 1 DIGF COc1cc2nc(/C(C#N)=C/c3ccc(C)cc3)[nH]c2cc1F 587187521 IDFDFFRJNWPINK-NTUHNPAUSA-N 307.328 4.083 50 1 DIGF C=C(C)[C@H](O)CC[C@]1(C)/C=C/C[C@@]2(C)O[C@H]2CC/C(C=O)=C\C1 238753162 ACQYLNJYSCYZAF-FQMCYKEASA-N 318.457 4.123 50 1 DIGF Nc1ccc(CCSSCCc2ccc(N)cc2)cc1 1658942 YQWPZEHHGLTZNE-UHFFFAOYSA-N 304.484 4.018 50 1 DIGF c1ccc([C@@H]2OO[C@@H]3[C@@H]4CC[C@@H](C4)[C@@]3(c3ccccc3)OO2)cc1 169314465 AHWYYKFVIQCORM-HKUYMTLNSA-N 324.376 4.289 50 1 DIGF O=C1C[C@@H](CCCBr)Oc2c1ccc1c2CCCC1 587501800 YJWTUXKDLMLYFI-GFCCVEGCSA-N 323.230 4.074 50 1 DIGF CC1(C)O[C@](C)(C=CCl)[C@@H](Cl)C[C@@H]1Br 2356704456 UZDVEPSWHCPIPM-OYNCUSHFSA-N 302.039 4.067 50 1 DIGF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1[C@H]1C=C(C=O)C[C@H](O)O1 15164550 QKYXUSCKJQTICD-LYYGHALDSA-N 318.457 4.018 50 1 DIGF O=C(c1ccccc1CCl)c1coc2cc([N+](=O)[O-])ccc12 587280239 PIQFUEABGOMSPP-UHFFFAOYSA-N 315.712 4.311 50 1 DIGF CC=C(C=O)CC[C@@]1(C)[C@@H]2CCC=C3C(=O)OC[C@@]32CC[C@H]1C 2356553913 HQZFZAIOHQONTD-FPWFTKFVSA-N 316.441 4.228 50 1 DIGF C/C=C/COCCN(C(=O)CCl)C(=C(C)C)c1ccccc1 103171152 LCFJKPQMFCLRLB-SNAWJCMRSA-N 321.848 4.098 50 1 DIGF Cc1ccccc1[C@]1(CCCCl)NCCc2c(C)ccnc21 963086944 JWGVCRJJMFIYCD-IBGZPJMESA-N 314.860 4.107 50 1 DIGF C=C1C[C@H]([C@H](C)CCC=C(C)C)C[C@H]2C(C=O)=CC[C@H]1[C@H]2O 2356674095 UZZGZSLOSSSRRL-KATXQCMRSA-N 302.458 4.457 50 1 DIGF C[C@@H]1CCC2=C(C#N)C(=N)C(C#N)(C#N)[C@@H](c3cccs3)[C@@H]2C1 169688629 NUGRNHGLDVHRAW-AXAPSJFSSA-N 320.421 4.155 50 1 DIGF CC(C)=CCC[C@H](C)[C@@H]1CC=C(C=O)[C@@H]2CC=C(C)[C@@H]2[C@@H]1O 14635371 BPLZGSCDXJUDTI-QOOKETHRSA-N 302.458 4.457 50 1 DIGF biogenic COC(C)(C)[C@@H](Br)c1nc2cc(C)c(C)cc2[nH]1 586971325 PVDGSZYBEFDHDA-LBPRGKRZSA-N 311.223 4.041 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](Cl)c1ccccc1)O2 587371023 CKVYMUXJOBVNPV-ZWKOTPCHSA-N 315.800 4.281 50 1 DIGF CCOC(=O)c1ccccc1SSc1nc(C)cs1 1857638361 ZIKXGGVQYJUZJV-UHFFFAOYSA-N 311.453 4.428 50 1 DIGF C=C1CC[C@@H]2CC(C)(C)CC[C@]2(C)[C@@H]1C=C(C=O)CC(=O)O 2356707958 CHHQTPFXXAESCP-MDZRGWNJSA-N 304.430 4.385 50 1 DIGF Cc1ccc(/C=C(/C#N)c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1 587187845 LLPALCXXOBGZKS-NSIKDUERSA-N 318.767 4.461 50 1 DIGF C1Cc2nc(SSc3nc4c(s3)CCC4)sc2C1 1772626129 BUUKMYSHPSEDRR-UHFFFAOYSA-N 312.510 4.376 50 1 DIGF c1ccc([C@@]23CCC[C@@H](OO[C@H](C4CCCCC4)OO2)O3)cc1 38158851 HSQFXKDGUVDNOX-FGTMMUONSA-N 320.385 4.182 50 1 DIGF ClCC[C@@]12N[C@](Cl)(Cc3ccccc31)c1ccccc12 100649282 GJJAHMNNWVUZBL-IAGOWNOFSA-N 304.220 4.110 50 1 DIGF CCc1ccc(CN(CC(C)C)C(=O)/C=C/[C@@H](C)Cl)cc1 103296797 CIOAIPGEECLZEI-KDHUCADRSA-N 307.865 4.417 50 1 DIGF CCCC[C@@H](Cl)C(=O)/C(Cl)=C(\Cl)Br 205585570 PPVKEUQLUHYWNS-KITRQZPWSA-N 308.430 4.395 50 1 DIGF C=C(C=O)[C@H]1C[C@H]2O[C@H]1C/C(C)=C/CC/C(C)=C/CC[C@]2(C)O 238767481 KHSQZSARPVSBBO-ILLHSLNWSA-N 318.457 4.123 50 1 DIGF COc1cccc(Oc2ccc(OCCSC#N)cc2)c1 96935373 BHVCZFSYHFIMTP-UHFFFAOYSA-N 301.367 4.081 50 1 DIGF COc1ccc2cc([C@@H](C)C(=O)NN=C3CCCCC3)ccc2c1 1857766998 SALISVVUWBLVQU-CQSZACIVSA-N 324.424 4.388 50 1 DIGF C=CCc1cccc2nc([C@H](Br)C(C)(C)OC)[nH]c12 586971652 VIQFZQGLHJBMAQ-ZDUSSCGKSA-N 323.234 4.152 50 1 DIGF CC1(C)CCC[C@]2(C)[C@@H]3CC=C(C=O)C[C@H](O)CC3=CC[C@@H]12 2356397701 QMWWPJQKMMFEGS-HLNWXESRSA-N 302.458 4.435 50 1 DIGF C=C1CC[C@H](Br)[C@]2(C)CC[C@@](O)(C(C)C)C[C@@H]12 2356691626 QQZXBIKGXNPCLZ-XQLPTFJDSA-N 301.268 4.293 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(CCl)cs1)O2 587411163 RLOQMESPAVWTDL-CYBMUJFWSA-N 307.802 4.084 50 1 DIGF C=CCC[C@@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3 587499279 SCNPDJZTUNUFKD-SFHVURJKSA-N 304.817 4.474 50 1 DIGF O=C(Nc1ccccc1)[C@@H](Cl)c1cc2c3c(cccc3n1)CC2 587209820 YHOLGHULDTXIQU-SFHVURJKSA-N 322.795 4.252 50 1 DIGF C=C(C)[C@H](O)CC[C@]1(C)/C=C/C[C@]2(C)O[C@H]2CC/C(C=O)=C\C1 14828775 ACQYLNJYSCYZAF-SQZQTGHLSA-N 318.457 4.123 50 1 DIGF CCN(CC)CCC[C@@H](C)Nc1ccnc2c1C=C[C@H](Cl)C2 96142504 DOKBRYYUZODGMK-CABCVRRESA-N 321.896 4.181 50 1 DIGF CO[C@@H]1O[C@]2(c3ccc(Cl)cc3)CC[C@H]3CCCC[C@]31OO2 101491739 JRWHJAAOWRGCQA-VDNDLQMASA-N 324.804 4.167 50 1 DIGF BrCCCCc1nc2cc3ccccc3cc2[nH]1 586972042 CPWRRIAVLWLYTP-UHFFFAOYSA-N 303.203 4.434 50 1 DIGF CCCc1c(O)ccc2c1O[C@]1(CCCC[C@@H]1Cl)CC2=O 587463578 YWJWFDYQTFYOKL-DOTOQJQBSA-N 308.805 4.230 50 1 DIGF CCC(CC)[C@@H]1OO[C@H]2CCC[C@](c3ccccc3)(OO1)O2 38158882 PCRDZZVWDRSEKX-GVDBMIGSSA-N 308.374 4.038 50 1 DIGF O=C(OC(=O)n1ccc2ccccc21)n1ccc2ccccc21 73315855 GQOYHZXBKVIADF-UHFFFAOYSA-N 304.305 4.249 50 1 DIGF CC(C)CC12OOC(C)(OO1)[C@H]2C12CC3CC(CC(C3)C1)C2 223877837 ASXPAYUUCIWQGY-OWMJEXKWSA-N 308.418 4.201 50 1 DIGF CC[C@@H]1C[C@](C=Cc2ccccc2)(CC)OO[C@H]1CC(=O)O 2356790512 FRAXXRVHRJWSCM-SOLBZPMBSA-N 304.386 4.070 50 1 DIGF C[C@@]12CCO[C@@H]1OO[C@](C)(CC1C3CC4CC(C3)CC1C4)C2 72113050 AEEDANVSACUGDP-UFOYWBJNSA-N 306.446 4.312 50 1 DIGF c1ccc([C@H]2CCOC3(OO2)C2CC4CC(C2)CC3C4)cc1 43073128 YFRKDIGAENYLML-XQPWLTOXSA-N 300.398 4.249 50 1 DIGF CC(C)C1=C[C@]2(O)[C@H](C)C[C@H](Br)C[C@]2(C)CC1 197358570 XWIMVZOTFMQQMT-UNQGMJICSA-N 301.268 4.293 50 1 DIGF O=C(Cl)CCCCCC(=O)c1coc2cc([N+](=O)[O-])ccc12 587279524 KCNHZKVYXCBEIW-UHFFFAOYSA-N 323.732 4.240 50 1 DIGF CCCCCC[C@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1 653821046 NMMGVULGJAPPLU-YQQAZPJKSA-N 300.439 4.415 50 1 DIGF CC(C)C1=C2C3=CC=C(C=O)C[C@H](O)[C@]3(C)CC[C@@]2(C)CC1 14447177 OJMVUIQFSYRFTF-DFQSSKMNSA-N 300.442 4.356 50 1 DIGF biogenic CC1=CC[C@@H](Br)[C@]2(C)CC[C@H](C(C)C)[C@H](O)[C@@H]12 32296258 POKIILKOWQTYGN-ZSAUSMIDSA-N 301.268 4.149 50 1 DIGF FC(F)(F)c1cc2nc(CBr)[nH]c2cc1Cl 586972569 WWFJLGMOWMRAPP-UHFFFAOYSA-N 313.504 4.130 50 1 DIGF CC/C(=N\NC(=O)c1cccc2ccccc12)c1ccccc1O 13958963 LUMBHNDDMNISPF-DYTRJAOYSA-N 318.376 4.090 50 1 DIGF C=C(C)[C@H](O)CC[C@]1(C)/C=C/C[C@]2(C)O[C@H]2CC/C(C=O)=C/C1 103571676 ACQYLNJYSCYZAF-IUMCNTHGSA-N 318.457 4.123 50 1 DIGF biogenic,in-vitro N#C/C(=C/c1ccccc1)c1nc2c(Cl)c(Cl)cnc2[nH]1 587187888 MKIASCGXSDMCOU-POHAHGRESA-N 315.163 4.329 50 1 DIGF CC(C)=C(C)CC[C@]1(C)Nc2ccc(C(N)=O)cc2C[C@@H]1Cl 2356341712 VAORPCKVEJRDBE-WMZOPIPTSA-N 320.864 4.256 50 1 DIGF C=C(C)[C@@H](O)CC[C@]1(C)/C=C/C[C@]2(C)O[C@H]2CC/C(C=O)=C/C1 195179945 ACQYLNJYSCYZAF-KIXJTKCFSA-N 318.457 4.123 50 1 DIGF C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC/C(C=O)=C\C[C@H]12 238743941 FSANDMCDRZOJHJ-CEPWMXKUSA-N 314.425 4.456 50 1 DIGF COc1ccc(Cl)cc1C#Cc1nccc(CCl)c1F 587916189 FFPIFGOJMSYUCF-UHFFFAOYSA-N 310.155 4.021 50 1 DIGF CCCCCC[C@@H](Cl)CCCCC(=O)O[C@@H](C)C(=O)O 1911573191 FVQZHQYFGGVUMB-QWHCGFSZSA-N 306.830 4.141 50 1 DIGF Cc1ccc(/C=N/NC(=O)/C=C/c2ccc(C(C)C)cc2)cc1 1857644821 SDQOHFGFBJILPR-XFSMVHDFSA-N 306.409 4.282 50 1 DIGF CC1(C)CC(=O)C=C[C@]12CC[C@](C)(Cl)[C@H](Br)C2 2356793712 HMMPSVSGCOTVHR-KWCYVHTRSA-N 319.670 4.473 50 1 DIGF C=C1CC[C@H]2CC(C)(C)CC[C@]2(C)[C@H]1/C=C(\C=O)CC(=O)O 95485984 CHHQTPFXXAESCP-HMNMEEJFSA-N 304.430 4.385 50 1 DIGF biogenic,in-vitro COc1ccc(C2OOC(c3ccc(C(C)C)cc3)OO2)cc1 43011843 CFNJHNJBIUXYJY-UHFFFAOYSA-N 316.353 4.426 50 1 DIGF C=CC1=C(C=O)[C@H]2O[C@H](O)C[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2CC1 169394361 DJMWXXLWWILMGF-NUABRCLCSA-N 318.457 4.018 50 1 DIGF CC(C)(O)C1=C[C@@]23CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2C[C@H]1OO3 101629128 GYJWRUYJSWEZAK-VKSPVCMPSA-N 320.473 4.399 50 1 DIGF C=C(C)[C@H](O)CC[C@]1(C)C=CC[C@]2(C)O[C@H]2CCC(C=O)=CC1 299807853 ACQYLNJYSCYZAF-WCIQWLHISA-N 318.457 4.123 50 1 DIGF CC1(C)CCC[C@@]2(C)[C@@H]3CC(=C(C=O)CC=O)O[C@]3(C)CC[C@H]12 2356784486 OTJAPDNIHUPULR-PIKOESSRSA-N 318.457 4.450 50 1 DIGF Cc1ccc(C(=NNC(=O)c2ccccc2)c2ccccc2)cc1 2356316793 PGJNTCPJUXLINY-UHFFFAOYSA-N 314.388 4.177 50 1 DIGF CC1=C(C#N)[C@@H](c2cccc(O)c2)C2=C(O)CC(C)(C)CC2=N1 103997778 UXXXJLZOUOTVRF-QGZVFWFLSA-N 308.381 4.360 50 1 DIGF CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@]1(CO1)[C@@H]2C/C=C(/C=O)CC=O 85992286 ZAWCPGMKVKTLKI-NCCZWDCXSA-N 318.457 4.102 50 1 DIGF in-man C[C@]1(C(=O)O)CCC[C@]2(C)[C@H]3CC[C@H]4C[C@@]3(C=C4C=O)CC[C@@H]12 85957450 DIURMAFIAYOVGU-RLYCNOAYSA-N 316.441 4.219 50 1 DIGF endogenous,in-man Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](Cl)c1ccccc1)O2 587371003 CKVYMUXJOBVNPV-MSOLQXFVSA-N 315.800 4.281 50 1 DIGF CCC=C[C@H](CC)C[C@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1 2356476197 CWUVZQMWRPJSFS-BVIKNXMNSA-N 312.450 4.437 50 1 DIGF BrCC[C@H]1CCc2c1nc1cccc3c1c2CC3 587208729 YDHCDGVXNLOFSH-LLVKDONJSA-N 302.215 4.148 50 1 DIGF CC(C)=CCC[C@@H]1COC(=O)[C@H]2C(C=O)=CCC=C(C)CC[C@H]12 2356473557 JFACUMNXUGJAEQ-QRVBRYPASA-N 316.441 4.394 50 1 DIGF CC1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@@H]2CCC1=CC(=O)OC1 14486878 FURMTLFRXKAGLX-ABSDTBQOSA-N 316.441 4.228 50 1 DIGF biogenic BrCCCCc1nc2ccc3c(c2[nH]1)CCCC3 586972663 YZBWKDMNHQBATB-UHFFFAOYSA-N 307.235 4.159 50 1 DIGF O=[N+]([O-])c1cccc2[nH]c(CCCCl)c(CCCl)c12 587644654 JWFNIMRRENRZCI-UHFFFAOYSA-N 301.173 4.029 50 1 DIGF N#C/C(=C\c1ccccc1)c1nc2cc(C(F)(F)F)ncc2[nH]1 587188987 XIUQTTUZDRRNCZ-IZZDOVSWSA-N 314.270 4.041 50 1 DIGF CC(=O)[C@@H](Cl)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587102766 XSRSUBGOGOVGDR-GOSISDBHSA-N 321.763 4.315 50 1 DIGF Cc1ccc(-c2nc3cc(NC(=O)CCCl)ccc3[nH]2)cc1 72106664 HXUOURNGTWNNHV-UHFFFAOYSA-N 313.788 4.106 50 1 DIGF N#C/C(=C\c1ccccc1)c1nc2cccc(Br)c2[nH]1 587187869 LUGBETVTBSDJLL-FMIVXFBMSA-N 324.181 4.390 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(CCl)cc1)O2 587373304 CPJIPJWNFCPZFR-INIZCTEOSA-N 301.773 4.023 50 1 DIGF CCCCCC(=O)N/N=C1\CCC[C@@H]1CCCCCCC(=O)O 26003599 NGJHINKLVFWQHP-NXSRCCIVSA-N 324.465 4.264 50 1 DIGF COc1ccc(Cl)cc1C#Cc1cccc([C@H](O)CCl)c1 587905518 XPZCVIFKROLNFH-MRXNPFEDSA-N 321.203 4.021 50 1 DIGF ClCc1ccc(-c2cc(-c3ccc4c(c3)OCO4)no2)cc1 1772623712 SGRMSVKNPGIRBA-UHFFFAOYSA-N 313.740 4.476 50 1 DIGF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1C[C@H](Cl)C2=O 2356735883 KZGAWCNISQUJCJ-KQHFAPEESA-N 320.860 4.305 50 1 DIGF Cc1ccc(/C=C(\C#N)c2nc3ccc4ncccc4c3[nH]2)cc1 587188389 RBKKMXVEYHJQPJ-RVDMUPIBSA-N 310.360 4.484 50 1 DIGF CC1=C(C#N)[C@H](c2ccc(N(C)C)cc2)C2=C(O)CCCC2=N1 103521262 HSXLWYRZLOBKNZ-SFHVURJKSA-N 307.397 4.084 50 1 DIGF C=C1CC[C@@H]2CC(C)(C)CC[C@]2(C)[C@H]1C=C(C=O)CC(=O)O 2356707955 CHHQTPFXXAESCP-GJYPPUQNSA-N 304.430 4.385 50 1 DIGF C#CC=CC[C@H](Cl)[C@H]1C[C@H](OC(C)=O)[C@@H](C=CC=CC)C1 2356793813 HOFIQBMIXJOXAY-MHORFTMASA-N 306.833 4.264 50 1 DIGF CCO/C(C)=C(/C#N)c1nc(-c2cc(F)ccc2F)cs1 587921596 JHEPTJAJMLFMJB-XFXZXTDPSA-N 306.337 4.379 50 1 DIGF CNC(=O)c1ccc2c(c1)[C@H](Cl)c1ccccc1[C@H]2Cl 26498839 LHIXATBKIDLISN-HUUCEWRRSA-N 306.192 4.016 50 1 DIGF Clc1cc2nc(/C=C\CBr)[nH]c2cc1Cl 586974090 QKCRZPKBUHIWSC-UPHRSURJSA-N 305.990 4.278 50 1 DIGF Cc1c(Br)ccc2nc([C@H](C)Br)[nH]c12 587008604 MUBQJMQCPGSITI-LURJTMIESA-N 318.012 4.090 50 1 DIGF CC(=O)[C@H](Cl)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587102771 XSRSUBGOGOVGDR-SFHVURJKSA-N 321.763 4.315 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1ccc(C)s1)O2 587410796 PMXARGGXEICVPN-MRXNPFEDSA-N 321.829 4.047 50 1 DIGF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC=C(C=O)C(=O)O 2356523878 IBJTZZZMCXXTHM-MDZRGWNJSA-N 304.430 4.385 50 1 DIGF C=C1CC[C@H](Br)[C@]2(C)CC[C@](O)(C(C)C)C[C@H]12 2356691625 QQZXBIKGXNPCLZ-LXTVHRRPSA-N 301.268 4.293 50 1 DIGF CCOC(=O)[C@@H](Cl)c1[nH]c2cc([N+](=O)[O-])ccc2c1C(C)C 587644523 YXEZPGPZODOGBO-ZDUSSCGKSA-N 324.764 4.043 50 1 DIGF CC[C@@H]1O[C@H]2[C@H](Cl)C[C@H]1[C@H]2C=CCC=CCCCC(=O)O 2356796519 NIRVLEHWGGWFKS-LBKYZSNHSA-N 312.837 4.165 50 1 DIGF C=C[C@@]1(C)CC=C2[C@H](CC[C@@H]3[C@](C)(C(=O)NN)CCC[C@@]23C)C1 27093349 AURNZDRKZMLHPN-YANNOABASA-N 316.489 4.112 50 1 DIGF C=C1C[C@@H]([C@H](C)CCC=C(C)C)C[C@@H]2C(C=O)=CC[C@H]1[C@@H]2O 238756563 UZZGZSLOSSSRRL-CBFGRJNTSA-N 302.458 4.457 50 1 DIGF N#C/C(=C/c1ccccc1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587188569 TUWAMMBSIHDNGC-TWGQIWQCSA-N 317.245 4.183 50 1 DIGF C/C(=N\NC(=O)Nc1cccc2ccccc12)c1ccccc1 53295236 AMVLXZCHLZXNBS-KGENOOAVSA-N 303.365 4.386 50 1 DIGF Cc1c(F)ccc2c1[C@](c1ccccc1)([C@@H](C)Cl)NCC2 962093663 QTUDEPOPOCAETB-FZKQIMNGSA-N 303.808 4.151 50 1 DIGF CC(C)(C)[Si](C)(C)Oc1ccc(-c2nnc(S)o2)cc1 170123666 GDGXAKNBOFFPRK-UHFFFAOYSA-N 308.479 4.409 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccc(OC(=O)Cl)cc1 587908125 ULFFPEFQLIJYAD-UHFFFAOYSA-N 321.159 4.486 50 1 DIGF Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@]2(CCl)CC(F)(F)F 963092888 AWFUATFCXNUAJM-GXTWGEPZSA-N 321.745 4.233 50 1 DIGF Clc1ccc(SSc2n[nH]c(-c3cccnc3)n2)cc1 103208518 VZJJRLLEBSCRCO-UHFFFAOYSA-N 320.830 4.320 50 1 DIGF COc1ccc(/C=C(\C#N)c2c[nH]c3ccccc23)c(OC)c1 653779479 UXJBNFHXVQMBCG-NTEUORMPSA-N 304.349 4.249 50 1 DIGF CCC(CC)[C@H]1OO[C@@H]2CCC[C@@](c3ccccc3)(OO1)O2 195317056 PCRDZZVWDRSEKX-IKGGRYGDSA-N 308.374 4.038 50 1 DIGF O=C(CCCC[C@@H]1CCSS1)Nc1ccc(Cl)cn1 49124912 AUUPYBNGFDDURF-LLVKDONJSA-N 316.879 4.388 50 1 DIGF C[C@@]12CCO[C@@H]1OO[C@](C)(CC13CC4CC(CC(C4)C1)C3)C2 653758702 SHUXGCWAMPVNBD-GNSWFUMQSA-N 306.446 4.456 50 1 DIGF Cc1cc(Cl)cc2nc(CCCCBr)[nH]c12 586972530 WAXHHACBKDREBQ-UHFFFAOYSA-N 301.615 4.242 50 1 DIGF CCOc1cc(C(=CC#N)c2ccc(OC)c(C)c2)ccc1OC 1857623387 AJQZCACDXGLQGS-UHFFFAOYSA-N 323.392 4.366 50 1 DIGF C=CC1=C(C=O)[C@@H]2O[C@@H](O)C[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2CC1 238742151 DJMWXXLWWILMGF-YFYQMDMQSA-N 318.457 4.018 50 1 DIGF C=C(C=O)[C@H]1C[C@H]2O[C@H]1CC(C)=CCCC(C)=CCC[C@@]2(C)O 2356406001 KHSQZSARPVSBBO-IYWMVGAKSA-N 318.457 4.123 50 1 DIGF CN(C)c1ccc([C@H]2CC(c3ccccc3)=CC=C2C=O)cc1 40973602 PUALPIQPPCLCHO-OAQYLSRUSA-N 303.405 4.449 50 1 DIGF C=C1CC[C@@H](Br)[C@]2(C)CC[C@@](O)(C(C)C)C[C@@H]12 147040464 QQZXBIKGXNPCLZ-YJNKXOJESA-N 301.268 4.293 50 1 DIGF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1[C@H]1C=C(C=O)C[C@@H](O)O1 238787150 QKYXUSCKJQTICD-NSOKGPEJSA-N 318.457 4.018 50 1 DIGF CCCCC[C@H]1CO[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3 169359080 NQSOSVGWQDBEGM-MJVYMRHDSA-N 324.461 4.429 50 1 DIGF CCN(CC)CCC[C@@H](C)Nc1ccnc2c1C=C[C@@H](Cl)C2 96142506 DOKBRYYUZODGMK-HUUCEWRRSA-N 321.896 4.181 50 1 DIGF CC(C)=CCCC(C)=CCCC1=CC[C@H]2C(=O)OC(=O)[C@@H]2C1 1857624557 BZVOJBNKYQYFHZ-IAGOWNOFSA-N 302.414 4.495 50 1 DIGF CCC[C@H](C)CO[C@@H]1Sc2ccccc2[C@@H](O)[C@@H]1Cl 169303281 HRYFNAZAGPIYQN-BSLXNSKLSA-N 300.851 4.212 50 1 DIGF C=C1C(CCC)=C(C#N)C(=O)N1c1cc(Cl)ccc1Cl 64491915 OJMFZXKMYRKZJD-UHFFFAOYSA-N 307.180 4.474 50 1 DIGF C[C@H](CCC(=O)c1coc2cc([N+](=O)[O-])ccc12)CC(=O)Cl 587279750 QUCPFDFGSGXFML-SECBINFHSA-N 323.732 4.096 50 1 DIGF COc1ccc(Cl)cc1C#Cc1cncc(F)c1CCl 587917934 WFSZDLMSYYHVDI-UHFFFAOYSA-N 310.155 4.021 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@](C(Cl)Cl)(C(C)(C)C)O2 587373124 PVIXYWHQVWZSIU-HNNXBMFYSA-N 316.228 4.131 50 1 DIGF CC(C)C(C=O)=CC[C@@H]1C(=O)CC[C@@H]2[C@@](C)(C=O)CCC[C@@]12C 2356520928 DMFGOABZYZPFTC-AFYVEPGGSA-N 318.457 4.149 50 1 DIGF C=C1CC[C@H]([C@H](C)CCC=C(C)C)[C@H]2C(C=O)=CC[C@@H]1[C@@H]2O 238754360 FFPXYBGZJNLIRP-QSWMPLQWSA-N 302.458 4.457 50 1 DIGF CCN(CC)c1ccc(C=C(C#N)c2nc3ccccc3[nH]2)o1 1857621529 NBIKHBJYZNVEFO-UHFFFAOYSA-N 306.369 4.066 50 1 DIGF C=C1CC[C@H](Br)[C@]2(C)CC[C@](O)(C(C)C)C[C@@H]12 2356691624 QQZXBIKGXNPCLZ-BYNSBNAKSA-N 301.268 4.293 50 1 DIGF FC(F)(F)c1ccc2nc(CCCCBr)[nH]c2c1 586972336 MQKVXOPSVAZPBM-UHFFFAOYSA-N 321.140 4.299 50 1 DIGF Cc1ccc(/C=C(\C#N)c2nc3cc(F)c(F)c(F)c3[nH]2)cc1 587187854 LPPNZSKBHVYCMR-IZZDOVSWSA-N 313.282 4.353 50 1 DIGF CC1(C)CCC[C@]2(C)[C@@H]3CC=C(C=O)C(C=O)=C[C@@H]3CC[C@H]12 2356506407 KONNXEJVCJUNNK-LMVHDODDSA-N 300.442 4.500 50 1 DIGF Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)NCC1CCCCC1 40952536 WRYJHKKPUIAMPX-LFIBNONCSA-N 321.424 4.080 50 1 DIGF CC(C)=CCC[C@H](C)C/C=N/NC(=O)CCCCCCC(=O)O 95808654 PMJGVKUGHCGTPT-TWQQJCIXSA-N 324.465 4.286 50 1 DIGF O=C1C[C@]2(CCCC[C@H]2Cl)Oc2c1ccc1c2CCCC1 587502457 VODXOOUSCIVHCA-AEFFLSMTSA-N 304.817 4.451 50 1 DIGF C=C(C)[C@@H]1CC[C@@]2(C)[C@H](C1)[C@@](C)(O)CC[C@H]2Br 2356789426 DHDVAVKPPXGHEQ-SEBNEYGDSA-N 301.268 4.293 50 1 DIGF CC(C)(C)/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1 100575972 LNKJVIQQLPLDAP-QXMHVHEDSA-N 312.291 4.026 50 1 DIGF COC(C)(C)[C@H](Br)c1nc2cc(C)c(C)cc2[nH]1 586971324 PVDGSZYBEFDHDA-GFCCVEGCSA-N 311.223 4.041 50 1 DIGF COc1cc(-c2cc3cc(C=CC=O)cc(OC)c3o2)ccc1O 2356499878 MNWMTHIPQBUMKU-UHFFFAOYSA-N 324.332 4.035 50 1 DIGF C=C1CC[C@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)[C@@]2(C)/C=C/C=C(/C)C=O 238753505 OAIHJXPEYJVLCP-WFFUCKKXSA-N 300.442 4.067 50 1 DIGF COc1ccc(Cl)cc1C#Cc1cc(C)c(N=C=O)c(C)c1 587903402 FLMASGXNOQXJLD-UHFFFAOYSA-N 311.768 4.333 50 1 DIGF Cc1cc2nc(/C(C#N)=C/c3ccc([N+](=O)[O-])s3)[nH]c2cc1C 45497547 VEJMIJMHLHRAOI-YRNVUSSQSA-N 324.365 4.214 50 1 DIGF COC(C)(C)[C@@H](Br)c1nc2ccc(Cl)cc2[nH]1 586971000 NJHYRLXETDRENW-JTQLQIEISA-N 317.614 4.077 50 1 DIGF O=C(CS[C@H](Cl)C(F)(F)F)c1coc2ccccc12 587281073 SWJQZPUIRAAISH-NSHDSACASA-N 308.708 4.476 50 1 DIGF c1ccc([C@@H]2OO[C@H]3[C@H]4CC[C@@H](C4)[C@]3(c3ccccc3)OO2)cc1 195085644 AHWYYKFVIQCORM-XCZFOBESSA-N 324.376 4.289 50 1 DIGF C[C@]12CC(C=O)=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 2356343518 QKKCZNAIRYQRKP-SXWOMNNJSA-N 302.458 4.125 50 1 DIGF CC(C)=CCOc1ccc2ccc(=O)oc2c1C(C=O)=C(C)C 14611052 ABQQOQANQWUGAC-UHFFFAOYSA-N 312.365 4.130 50 1 DIGF biogenic C[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@@]3(C)[C@@H](C[C@H](Cl)[C@@H]3O)[C@@H]21 13651537 SNPCKUJQGYSTJY-HEKUSSOCSA-N 320.860 4.073 50 1 DIGF CCCCc1ccc([C@@]2(C)OC(=C(C#N)C#N)C(C#N)=C2C)cc1 73195707 FOFCIIMDQXFVOK-FQEVSTJZSA-N 317.392 4.416 50 1 DIGF CCOC(=O)[C@H](Cl)c1[nH]c2ccc(F)c(Cl)c2c1C 587628158 JBKYSJHEKSILFA-LLVKDONJSA-N 304.148 4.112 50 1 DIGF CC1(C)CCC[C@]2(C)[C@@H]3CC=C(C=O)C(C=O)=C[C@H]3CC[C@H]12 2356506412 KONNXEJVCJUNNK-VXXKDZQQSA-N 300.442 4.500 50 1 DIGF C=C1CC[C@@H]2CC(C)(C)CC[C@@]2(C)[C@@H]1C=C(C=O)CC(=O)O 2356707956 CHHQTPFXXAESCP-GPMSIDNRSA-N 304.430 4.385 50 1 DIGF C/C(C=O)=C\CC[C@@H](C)CCCC(=O)NCc1ccccc1 40833818 MSMRHXKVQCOSJT-FCNRDGCESA-N 301.430 4.035 50 1 DIGF Cc1ccc(/C=N/NC(=O)c2ccc3ccccc3c2)cc1C 58540961 MHRKDYLWSMFQKG-FYJGNVAPSA-N 302.377 4.221 50 1 DIGF CC(C)=CCC/C(C)=C\CCC1=CC[C@H]2C(=O)OC(=O)[C@@H]2C1 103019400 BZVOJBNKYQYFHZ-VBCUDDOQSA-N 302.414 4.495 50 1 DIGF CC(C)=C1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3 103106205 DWEKCEPJJJUJMJ-QNHMRRABSA-N 308.418 4.162 50 1 DIGF c1ccc([C@H]2OO[C@@H]3[C@@H]4CC[C@@H](C4)[C@@]3(c3ccccc3)OO2)cc1 169314469 AHWYYKFVIQCORM-MTEHYEEQSA-N 324.376 4.289 50 1 DIGF CCOP(=O)(OCC)/C(C#N)=C/c1cccn1CC(C)C 1857410 BWTVKNHMWYVVPR-XNTDXEJSSA-N 310.334 4.275 50 1 DIGF c1ccc([C@@H]2OO[C@@H]3[C@H]4CC[C@@H](C4)[C@@]3(c3ccccc3)OO2)cc1 253632573 AHWYYKFVIQCORM-LFAQGZIKSA-N 324.376 4.289 50 1 DIGF O=C(c1ccccc1)c1ccc2nc([C@H](Cl)CCl)[nH]c2c1 587009064 UTHVIBBRQLMZSL-GFCCVEGCSA-N 319.191 4.313 50 1 DIGF N#Cc1ccc2c(C(=O)CCCCCBr)coc2c1 587278040 CEXUSWUQRUSZQL-UHFFFAOYSA-N 320.186 4.442 50 1 DIGF C[C@@]1(c2ccc(F)cc2)CC(c2ccc(F)cc2)=CC(N)=C1C#N 40834005 JEWKKDILNDHPQQ-FQEVSTJZSA-N 322.358 4.446 50 1 DIGF CSc1ccc2nc([C@H](Br)C(C)(C)F)[nH]c2c1 587087152 MJOPSBUIOZPROK-JTQLQIEISA-N 317.227 4.469 50 1 DIGF C=C[C@@](C)(O)CC[C@@H]1C(=C)CC[C@H](Br)C1(C)C 85886760 DDROGZIGNULDJY-VNHYZAJKSA-N 301.268 4.460 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccc([C@H](C)N=C=O)cc1 587905705 FKUXTXBIBVPPKB-ZDUSSCGKSA-N 311.768 4.145 50 1 DIGF CC(C)=CCC[C@H](C)[C@@H]1[C@H](O)CC(C)=CCC=C(C=O)[C@@H]1C=O 2356481350 NGHFQFIGCIVZAK-FFGOWVMKSA-N 318.457 4.027 50 1 DIGF CCCC[C@H]1CO[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3 103195910 GQEGQJMDHFPMHQ-SZUGOBGCSA-N 310.434 4.039 50 1 DIGF C/C(C=O)=C\C/C=C(\C)[C@H]1CC[C@@H]2CCC=C3C(=O)OC[C@@H]3[C@@H]12 205651251 CKGRYQXSBHOJSK-PVDLHHHGSA-N 314.425 4.004 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccc(CC(=O)Cl)cc1 587906067 QHCMMNQQAPLKGX-UHFFFAOYSA-N 319.187 4.056 50 1 DIGF CCc1[nH]c2c(c(Br)cc3n[nH]cc32)c1CCl 587621065 OASQLZJWNLLFSF-UHFFFAOYSA-N 312.598 4.108 50 1 DIGF Cc1c(Br)cc2nc([C@H](Cl)CCl)[nH]c2c1C 587007961 JUHKIJRKMOOKSO-MRVPVSSYSA-N 322.033 4.461 50 1 DIGF C[C@@H](CCC(=O)Cl)CC(=O)c1coc2cc(C#N)ccc12 587279648 ZAJBHRFVUOTBNZ-JTQLQIEISA-N 303.745 4.059 50 1 DIGF CC(C)=CCC/C(C)=C\CCC1=CC[C@@H]2C(=O)OC(=O)[C@H]2C1 254091693 BZVOJBNKYQYFHZ-PBTYMSFLSA-N 302.414 4.495 50 1 DIGF C[C@]1(C(=O)O)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)C=C(C=O)CC[C@@H]12 32302902 PPRDDNGQJBPMSP-BVRUVYRISA-N 304.430 4.219 50 1 DIGF CCCC[C@H]1CO[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3 43379840 GQEGQJMDHFPMHQ-FHXWZAGWSA-N 310.434 4.039 50 1 DIGF CC1(C)O[C@](C)(C=CCl)[C@H](Cl)C[C@@H]1Br 2356704457 UZDVEPSWHCPIPM-QXFUBDJGSA-N 302.039 4.067 50 1 DIGF C=C1CC[C@H](Br)[C@]2(C)CC[C@H](C(C)(C)O)C[C@H]12 5640904 AREFYVKPYJWXLV-SFDCQRBFSA-N 301.268 4.293 50 1 DIGF biogenic CC1(C)O[C@](C)(/C=C/Cl)[C@H](Cl)C[C@@H]1Br 85735235 UZDVEPSWHCPIPM-BAZKGXGOSA-N 302.039 4.067 50 1 DIGF C[C@@H](NC(=O)C(C#N)=C1CCCCC1)c1ccc(Cl)cc1 103181045 URESTCSQSGIXCD-GFCCVEGCSA-N 302.805 4.301 50 1 DIGF [C-]#[N+]C1=C(C)Nc2onc(C)c2[C@@H]1c1cc2c(C)[nH]nc2cc1F 473183101 MQFDMOPYKXZYLJ-HNNXBMFYSA-N 323.331 4.015 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCCl)(c1cccs1)O2 587413437 NYMAJXXZLJFWQO-INIZCTEOSA-N 321.829 4.128 50 1 DIGF CCOC(=O)[C@H](Cl)c1nc2cccc3c2c(c1C(C)C)CC3 587209213 KDGPTDAIYGNHCD-MRXNPFEDSA-N 317.816 4.300 50 1 DIGF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(CO1)[C@@H]2CC=C(C=O)CC=O 2356493602 ZAWCPGMKVKTLKI-LFGUQSLTSA-N 318.457 4.102 50 1 DIGF CC1(C)CC(=O)C=C[C@@]12CC[C@](C)(Cl)[C@H](Br)C2 2356793714 HMMPSVSGCOTVHR-XBFCOCLRSA-N 319.670 4.473 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccc(F)c(C(=O)Cl)c1 587915820 UXCQYIOAWLXKJH-UHFFFAOYSA-N 323.150 4.267 50 1 DIGF CC(C)(OO)[C@@H]1Cc2cc3[nH]c4ccccc4c3cc2[C@H](O)C1 2356662920 LUVDGCKXUWOVBT-KZULUSFZSA-N 311.381 4.185 50 1 DIGF O=C(CS[C@@H](Cl)C(F)(F)F)c1coc2ccccc12 587281072 SWJQZPUIRAAISH-LLVKDONJSA-N 308.708 4.476 50 1 DIGF COc1ccc(Cl)cc1C#Cc1cccc(CCl)c1OC 587899513 DUZXPWOBUOGUDR-UHFFFAOYSA-N 321.203 4.496 50 1 DIGF CCCC[C@@H](Cl)C(=O)C(Cl)=C(Cl)Br 2356494739 PPVKEUQLUHYWNS-RXMQYKEDSA-N 308.430 4.395 50 1 DIGF Clc1cc(Cl)c2[nH]c(/C=C\CBr)nc2c1 586974172 RXKGVIFZABDLRB-UPHRSURJSA-N 305.990 4.278 50 1 DIGF CC1=CCCC(C=O)=CCC[C@@H](CO)[C@H]2C[C@@H](CC1)C(C)(C)O2 2356510127 OCMSXDINEKCCAU-IPMKNSEASA-N 320.473 4.204 50 1 DIGF c1ccc([C@@H]2OO[C@H]3[C@@H]4CC[C@H](C4)[C@]3(c3ccccc3)OO2)cc1 195085616 AHWYYKFVIQCORM-PKOFMYQESA-N 324.376 4.289 50 1 DIGF O=C(CCl)c1c(Br)sc(Cl)c1Cl 13528246 MMPGUTMCAGDIPN-UHFFFAOYSA-N 308.411 4.239 50 1 DIGF N#C/C(=C\c1ccccc1)c1nc2cc(C(F)(F)F)cnc2[nH]1 587188711 UZLKWQJMHPSQTM-IZZDOVSWSA-N 314.270 4.041 50 1 DIGF CC(C)C[C@H](Cl)C(=O)N1CCC(Cc2ccccc2)CC1 13804148 WSBYHDKZQJZXCI-KRWDZBQOSA-N 307.865 4.121 50 1 DIGF CO[C@]1(c2ccc(SC)cc2)C=CC2(CCCCC2)OO1 38158559 ZNNPDRNBZXNRTQ-QGZVFWFLSA-N 306.427 4.429 50 1 DIGF C=C(C=O)[C@H]1C[C@H]2O[C@H]1CC(C)=CCCC(C)=CCC[C@]2(C)O 2356406003 KHSQZSARPVSBBO-WCIQWLHISA-N 318.457 4.123 50 1 DIGF CC=C(C=O)CC[C@]1(C)[C@H](C)CC[C@@]23COC(=O)C2=CCC[C@@H]31 2356553916 HQZFZAIOHQONTD-SJFSSXKUSA-N 316.441 4.228 50 1 DIGF C=C1C(=O)O[C@H]2CC(C)=CCCC(C)=CCCC(C=O)=CC[C@H]12 2356655428 FSANDMCDRZOJHJ-MOPGFXCFSA-N 314.425 4.456 50 1 DIGF N#CSc1c(-c2ccc(F)cc2)[nH]c2c(C(=O)O)cccc12 587638509 RISRZDUVAYXPNG-UHFFFAOYSA-N 312.325 4.245 50 1 DIGF CC1(C)C[C@H]([C@]23C[C@H]2C[C@](C)(O)C3)CC[C@@H]1Br 2356672965 DFPDSQVEWPQCNC-RKEKIRQTSA-N 301.268 4.127 50 1 DIGF CC1(C)[C@@H]2CC[C@@]1(C)[C@]1(S[S@]1=O)C21Cc2ccccc2C1 1660861 RPORBFLCXATWJC-QYDULMRYSA-N 318.507 4.335 50 1 DIGF Cc1ccc(C2=CC=C(C=O)[C@H](c3ccc(N(C)C)cc3)C2)o1 40975850 UOFSOVJKPXAWJW-IBGZPJMESA-N 307.393 4.350 50 1 DIGF C#CC=CC[C@H](Cl)[C@@H]1C[C@@H](C=CC=CC)[C@@H](OC(C)=O)C1 2356793811 HOFIQBMIXJOXAY-BDXSIMOUSA-N 306.833 4.264 50 1 DIGF CC(C)=CCC[C@@H](C)[C@@H]1CC=C(C=O)[C@@H]2CC=C(C)[C@H]2[C@@H]1O 38881184 BPLZGSCDXJUDTI-RBUQIHAASA-N 302.458 4.457 50 1 DIGF Clc1ccc2nc(NCCCBr)sc2c1 98085240 YAEZLFPMNNSCNR-UHFFFAOYSA-N 305.628 4.147 50 1 DIGF COC(C)(C)[C@H](Br)c1nc2ccc(C)c(C)c2[nH]1 586970800 HAJJTWRLDOZQJA-GFCCVEGCSA-N 311.223 4.041 50 1 DIGF CC(C)=C(C)CC[C@]1(C)Nc2ccc(C(N)=O)cc2C[C@H]1Cl 2356341709 VAORPCKVEJRDBE-AEFFLSMTSA-N 320.864 4.256 50 1 DIGF CCCc1c(O)ccc2c1O[C@]1(CCC[C@]1(C)CCl)CC2=O 587461201 QPLLKJPMSGRWPR-QZTJIDSGSA-N 322.832 4.478 50 1 DIGF O=C(CCCBr)c1coc2ccc(Cl)cc12 587277016 ZICVIUAZNPIONT-UHFFFAOYSA-N 301.567 4.444 50 1 DIGF c1ccc([C@@H]2OO[C@H]3[C@@H]4CC[C@@H](C4)[C@]3(c3ccccc3)OO2)cc1 43101106 AHWYYKFVIQCORM-ZKIDJSGLSA-N 324.376 4.289 50 1 DIGF CC(=N)/C(C#N)=C(/O)CSc1nc2cc(Cl)ccc2s1 101480579 SLZAYXORXNXSQQ-HHNXZWBCSA-N 323.830 4.417 50 1 DIGF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)[C@H]1CC[C@H](C1)[C@@H]2Cl 587502205 UGFANFYQPRSLIG-MTZMYHNQSA-N 316.828 4.307 50 1 DIGF C[C@H]1CC[C@](C)(C(=O)NNc2cccc3ncccc23)C1(C)C 40835133 JIVYGMRITUKYBV-ORAYPTAESA-N 311.429 4.140 50 1 DIGF Cc1ccc([C@@H](CN=C=S)COC(=O)CC(C)(C)C)cc1C 26837642 RYUMUZSHXSWRHX-INIZCTEOSA-N 319.470 4.469 50 1 DIGF CC(C)=CCC/C(C)=C/CC[C@H](C=O)[C@H]1CCC(CO)=C1C=O 143517829 WAVKSZWSLLJMMI-YBFUFRCZSA-N 318.457 4.172 50 1 DIGF COc1ccc(Cl)cc1C#Cc1cnc(CCl)c(C)c1 587909634 XLTPFMZFHQQCRI-UHFFFAOYSA-N 306.192 4.191 50 1 DIGF COc1ccc(Cl)cc1C#Cc1c(F)cccc1C(=O)Cl 587914687 BMOCIXCRUCJUNM-UHFFFAOYSA-N 323.150 4.267 50 1 DIGF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)OC(=C(C=O)CC=O)C[C@@H]12 2356784485 OTJAPDNIHUPULR-LFGUQSLTSA-N 318.457 4.450 50 1 DIGF CC1=C(C#N)[C@@H](c2ccc(F)cc2)C2=C(O)c3ccccc3C2=N1 479938 BZXQWPSGYSWIAI-QGZVFWFLSA-N 316.335 4.492 50 1 DIGF Cc1ccc(/C=C(/C#N)c2nc3c(cnc4ccccc43)[nH]2)cc1 587187013 ANHGNTIQADFMOT-GDNBJRDFSA-N 310.360 4.484 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Cl)cc1F 587916605 OWQXMUVXQPZOIS-UHFFFAOYSA-N 323.150 4.267 50 1 DIGF S=C(SSc1cccc2ccccc12)N1CCOCC1 1857632197 PHOHGNFAACVWBG-UHFFFAOYSA-N 321.492 4.197 50 1 DIGF FC(F)(F)c1cccc2nc(CCCCBr)[nH]c12 586972164 IZRHYRNLYXXPDO-UHFFFAOYSA-N 321.140 4.299 50 1 DIGF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(CO1)[C@@H]2C/C=C(/C=O)CC=O 8665829 ZAWCPGMKVKTLKI-ASDZSFOJSA-N 318.457 4.102 50 1 DIGF endogenous,in-man C=CC1=C(C=O)[C@@H]2O[C@@H](O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1 13303886 DJMWXXLWWILMGF-HBWRTXEVSA-N 318.457 4.018 50 1 DIGF Cc1cc(F)c2[nH]c([C@@H](Br)C(C)(C)F)nc2c1 587087811 VKBBGDDKUMALKZ-SNVBAGLBSA-N 303.150 4.195 50 1 DIGF O=C(CCl)Nc1c(-c2ccccc2)[nH]c2cccc(F)c12 587633194 UJRKFHOZVGJDMO-UHFFFAOYSA-N 302.736 4.151 50 1 DIGF Cc1c(-c2ccc3c(c2)OCO3)oc2ccc(/C=C/C=O)cc12 13341349 CTAWCRPKEDDYPZ-NSCUHMNNSA-N 306.317 4.349 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Cl)c(C)c1 587903270 BNULLAXSDQAMTA-UHFFFAOYSA-N 319.187 4.436 50 1 DIGF C=C(c1ccc2ccccc2c1)[C@H]1COC2(CCC(=O)CC2)OO1 43524136 SGBBCAWBDBCPPI-LJQANCHMSA-N 324.376 4.039 50 1 DIGF COCCN(C(=O)CCl)C(=C1CCCCC1)c1ccccc1 103197374 XUEOCMBFEOXJAG-UHFFFAOYSA-N 321.848 4.076 50 1 DIGF Oc1ccc(-c2nc3cccc4c3c(c2CCCl)CC4)cc1 587209822 YLHIPAHUHQFSLT-UHFFFAOYSA-N 309.796 4.487 50 1 DIGF C[C@@H](CCC(=O)Cl)CC(=O)c1coc2cc([N+](=O)[O-])ccc12 587280018 YKNOZKYJHJNLSR-VIFPVBQESA-N 323.732 4.096 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(CCl)c1)O2 587377744 YANHGUIPSVZOHK-GOSISDBHSA-N 315.800 4.197 50 1 DIGF CC(C)=C(C)CC[C@@]1(C)Nc2ccc(C(N)=O)cc2C[C@H]1Cl 2356341711 VAORPCKVEJRDBE-SJLPKXTDSA-N 320.864 4.256 50 1 DIGF CC=C(C=O)CC[C@]1(C)[C@H](C)CC[C@]23COC(=O)C2=CCC[C@@H]31 2356553915 HQZFZAIOHQONTD-JRJVTICQSA-N 316.441 4.228 50 1 DIGF CC(C)C1=C[C@]2(O)[C@H](C)C[C@@H](Br)C[C@@]2(C)CC1 13379549 XWIMVZOTFMQQMT-NGFQHRJXSA-N 301.268 4.293 50 1 DIGF biogenic S=C=Nc1ccc(-c2nc(-c3ccco3)no2)c(Cl)c1 28242661 QSCMNKSGYGWAPV-UHFFFAOYSA-N 303.730 4.384 50 1 DIGF CN(C)c1ccc([C@@H]2CC(c3ccccc3)=CC=C2C=O)cc1 40973600 PUALPIQPPCLCHO-NRFANRHFSA-N 303.405 4.449 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1C(=O)Cl 587916528 LSOVYXCMTOANBO-UHFFFAOYSA-N 323.150 4.267 50 1 DIGF COC(C)(C)[C@@H](Br)c1nc2cc(C)cc(C)c2[nH]1 586971269 PKIXEPBHGYYHKR-LBPRGKRZSA-N 311.223 4.041 50 1 DIGF O=c1c2ccc(OCCCCl)cc2[nH]c2ccc(Cl)cc12 1857599532 RTEDDPCQPAKOBK-UHFFFAOYSA-N 322.191 4.342 50 1 DIGF CC[C@]12CCC(=O)C=C1[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2 71296988 RSDXFPQRTRUEJR-RYGJVYDSSA-N 311.425 4.147 50 1 DIGF CC(C)=C(c1ccccc1)N(CCCOC(C)C)C(=O)CCl 103169515 VZNPSQSULVKAAK-UHFFFAOYSA-N 323.864 4.320 50 1 DIGF N#CSc1c(-c2ccc(F)cc2)[nH]c2cccc([N+](=O)[O-])c12 587645928 OYIWZVACCDBFIT-UHFFFAOYSA-N 313.313 4.455 50 1 DIGF C[C@]1(O)C[C@@]23CC[C@H]1C[C@@H]2[C@]1(C)CCC[C@](C)(OO)[C@H]1CC3 2356667400 KZQZXWKKQVIXHR-IGYHUTEBSA-N 308.462 4.392 50 1 DIGF O=C1C[C@](CCl)(CCCl)Oc2c1ccc1c2CCCC1 587498345 NEHNUIZWKDTMFC-INIZCTEOSA-N 313.224 4.137 50 1 DIGF c1ccc([C@@]23CCC[C@H](OO[C@@H](C4CCCCC4)OO2)O3)cc1 169330408 HSQFXKDGUVDNOX-RCCFBDPRSA-N 320.385 4.182 50 1 DIGF COc1ccc2c(c1)CCN=C2Cc1ccccc1CCCl 5836276 ZCZNZPWPOCCNEU-UHFFFAOYSA-N 313.828 4.064 50 1 DIGF COc1ccc(C=C(C#N)C[C@H](C#N)c2ccc(OC)cc2)cc1 2356786144 ZDNOGGIBJFOJHK-GOSISDBHSA-N 318.376 4.308 50 1 DIGF c1ccc([C@]23OOC4(CCCCC4)OO[C@H]2[C@H]2CC[C@H]3C2)cc1 100805532 VZNMPOSJQZQXCH-PCODUJHASA-N 316.397 4.251 50 1 DIGF COc1cc(OC)cc(/C(C#N)=C/c2nc3ccccc3s2)c1 299863607 LFJUEJMYXUECJX-UKTHLTGXSA-N 322.389 4.378 50 1 DIGF O=c1c2ccccc2n(CCCCl)c2ccc(Cl)cc12 29037547 PGUKWDCWQYBCDZ-UHFFFAOYSA-N 306.192 4.437 50 1 DIGF CO[C@@H]1O[C@]2(c3ccc(Cl)cc3)CC[C@H]3CCCC[C@@]31OO2 38153523 JRWHJAAOWRGCQA-BASLNEPJSA-N 324.804 4.167 50 1 DIGF c1ccc([C@]23CCC[C@H](OO[C@H](C4CCCCC4)OO2)O3)cc1 58668967 HSQFXKDGUVDNOX-BZSNNMDCSA-N 320.385 4.182 50 1 DIGF C[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)C(=O)[C@H](Cl)C[C@H]3[C@@H]21 13651531 CGZPVORRXXNPTB-GXNJCCJESA-N 318.844 4.281 50 1 DIGF Cc1cc(=O)oc2c(C)c3oc(CBr)cc3cc12 1644306 WACSJNHEFUINEC-UHFFFAOYSA-N 307.143 4.051 50 1 DIGF [C-]#[N+]C(=C/c1ccc(O)cc1)/C(=C\c1ccc(O)c(O)c1)[N+]#[C-] 195771585 ZEVJVXZODXFQEV-KAVGSWPWSA-N 304.305 4.024 50 1 DIGF O=C(CCC1CCCCC1)NNc1c(Cl)cncc1Cl 84654683 RLBAFTRGONSHOF-UHFFFAOYSA-N 316.232 4.192 50 1 DIGF CC(C)=CCC[C@@H](C)[C@H]1[C@H](C=O)C(C=O)=CCC=C(C)C[C@H]1O 1857580846 NGHFQFIGCIVZAK-AFYVEPGGSA-N 318.457 4.027 50 1 DIGF N[C@H]1CC[C@@H]1c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1 587247048 SYWLSLRDFGOOTR-YUMQZZPRSA-N 313.295 4.425 50 1 DIGF O=C1[C@H](Cl)[C@H]2c3cc4ccccc4nc3Oc3ccccc3N12 5594262 QBJODZROSBYVHG-HZPDHXFCSA-N 322.751 4.036 50 1 DIGF Fc1cc(C(F)(F)F)c2[nH]c([C@@H](Cl)CCl)nc2c1 587007810 HPZNYIMPCLZHPX-LURJTMIESA-N 301.070 4.240 50 1 DIGF CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(CO1)[C@@H]2C/C=C(/C=O)CC=O 103554026 ZAWCPGMKVKTLKI-YDODDZTGSA-N 318.457 4.102 50 1 DIGF biogenic,in-vitro Clc1ccc(SSc2n[nH]c(-c3ccncc3)n2)cc1 103208494 QOXVFXBSBDODCP-UHFFFAOYSA-N 320.830 4.320 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](Cl)c1ccccc1)O2 587371019 CKVYMUXJOBVNPV-QZTJIDSGSA-N 315.800 4.281 50 1 DIGF O=C(CCl)Nc1c(-c2ccccc2)[nH]c2cc(F)ccc12 587633237 WDOUITYSFZOXIL-UHFFFAOYSA-N 302.736 4.151 50 1 DIGF CC(C)=CCC[C@@H](C)[C@@H]1[C@H](C=O)/C(C=O)=C\C/C=C(\C)C[C@H]1O 238750821 NGHFQFIGCIVZAK-PDWWPTFZSA-N 318.457 4.027 50 1 DIGF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)OC(=C(C=O)CC=O)C[C@@H]12 2356784484 OTJAPDNIHUPULR-HNBVOPMISA-N 318.457 4.450 50 1 DIGF S=C=Nc1cc(-c2nc(-c3ccco3)no2)ccc1Cl 28242087 OJIPDMZQOJJOSB-UHFFFAOYSA-N 303.730 4.384 50 1 DIGF CCCc1c(O)ccc2c1O[C@@](CCl)([C@H](C)CC)CC2=O 587460680 VOSIFRHUDTZNFV-DIFFPNOSSA-N 310.821 4.334 50 1 DIGF COC(=O)/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=O 14619249 NXZZZYUALZNGOO-OKMAZBOSSA-N 312.409 4.422 50 1 DIGF endogenous,in-man CCCC[C@H]1CC(=O)[C@H]2CCCC[C@@]23CC[C@H](CSC#N)N13 145435116 OJTMGSOUEMSVPX-BVIKNXMNSA-N 320.502 4.126 50 1 DIGF ClC[C@@H](Cl)c1nc2cc3nc4ccccc4nc3cc2[nH]1 587008866 RENVHLWZTSFLJD-MRVPVSSYSA-N 317.179 4.178 50 1 DIGF O=C(/C=C/c1ccc(OCc2ccccc2)cc1)OCCCl 27651447 MFEKKZMMHNIQGO-DHZHZOJOSA-N 316.784 4.061 50 1 DIGF CC1(C)C[C@@H]([C@]23C[C@H]2C[C@](C)(O)C3)CC[C@@H]1Br 238765146 DFPDSQVEWPQCNC-CUZKYEQNSA-N 301.268 4.127 50 1 DIGF C=C(C=O)[C@@H]1C[C@H]2O[C@H]1CC(C)=CCCC(C)=CCC[C@]2(C)O 2356406000 KHSQZSARPVSBBO-HAGHYFMRSA-N 318.457 4.123 50 1 DIGF CC(C)=CCCC(C=O)=CCCC(C=O)=CCCC(C)=CCO 2356609390 YBLPNTVEKWJIQP-UHFFFAOYSA-N 318.457 4.482 50 1 DIGF C=C1CC[C@H](Br)[C@@]2(C)CC[C@@H](C(C)C)[C@H](O)[C@@H]12 34239613 PNFIXMZVMPOVAB-SBJFKYEJSA-N 301.268 4.149 50 1 DIGF CC(C)(F)[C@H](Br)c1nc2cc(F)c(F)cc2[nH]1 587086593 DQQVODXEVCQIIU-SECBINFHSA-N 307.113 4.025 50 1 DIGF C=C1CC[C@H](Br)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@H]12 5640908 AREFYVKPYJWXLV-GUIRCDHDSA-N 301.268 4.293 50 1 DIGF biogenic Cc1ccc(/C=C(\C#N)c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1 587187842 LLPALCXXOBGZKS-MKMNVTDBSA-N 318.767 4.461 50 1 DIGF C[C@@H](CCC(=O)c1coc2cc(C#N)ccc12)CC(=O)Cl 587279496 WRQZFOQPYJNBAG-JTQLQIEISA-N 303.745 4.059 50 1 DIGF CC(C)=CCC[C@@H]1COC(=O)[C@@H]2C(C=O)=CCC=C(C)CC[C@@H]12 2356473555 JFACUMNXUGJAEQ-CEXWTWQISA-N 316.441 4.394 50 1 DIGF Fc1ccc2c(CCl)c(-c3ccc4c(c3)OCCO4)[nH]c2c1 587632866 LKBOWQSVPHWVDL-UHFFFAOYSA-N 317.747 4.484 50 1 DIGF CO[C@H]1O[C@@]2(c3ccc(F)cc3)CCC[C@H]3CCCC[C@@]13OO2 43328000 CLWSVTWRTAOQHB-QCSYZSNVSA-N 322.376 4.042 50 1 DIGF N#C/C(=C(/O)Nc1ccc(Cl)cc1)c1nc2ccccc2[nH]1 101669226 SVQHEDPZMDBTSL-VBKFSLOCSA-N 310.744 4.079 50 1 DIGF aggregator c1ccc([C@]23CCC[C@H](OO[C@@H](C4CCCCC4)OO2)O3)cc1 139582766 HSQFXKDGUVDNOX-KSZLIROESA-N 320.385 4.182 50 1 DIGF CC(C)[C@H]1CC[C@H]2[C@@H]3CC=C(C=O)CC[C@]3(C)CC[C@@]21C(=O)O 198042883 CPHRLSWAAQIOTO-QQBOBMDFSA-N 318.457 4.465 50 1 DIGF C=C(C)[C@@H]1CC[C@]2(C)[C@H](Br)CC[C@](C)(O)[C@@H]2C1 2356789427 DHDVAVKPPXGHEQ-ZSAUSMIDSA-N 301.268 4.293 50 1 DIGF N#C/C(=C/c1ccccc1)c1nc2cccc(Br)c2[nH]1 587187870 LUGBETVTBSDJLL-XFXZXTDPSA-N 324.181 4.390 50 1 DIGF CCO/C(C)=C(\C#N)c1nc(-c2ccc(F)c(F)c2)cs1 587922421 PTLNRJHKEIFJNK-PKNBQFBNSA-N 306.337 4.379 50 1 DIGF CC(C)C1=CC[C@]2(C)[C@H](Br)CC[C@@](C)(O)[C@@H]2C1 13379539 OPHAVXJHWDQEBW-APIJFGDWSA-N 301.268 4.293 50 1 DIGF biogenic C=C(C)[C@@H](O)CC[C@]1(C)/C=C\C[C@]2(C)O[C@H]2CC/C(C=O)=C\C1 195179939 ACQYLNJYSCYZAF-KEKHZTSXSA-N 318.457 4.123 50 1 DIGF O=CC1=CC=C(c2ccccc2)C[C@H]1c1ccc([N+](=O)[O-])cc1 40976031 WFUKUPCBGLUUOX-IBGZPJMESA-N 305.333 4.291 50 1 DIGF ClC[C@H](Cl)c1nc2cc3nc4ccccc4nc3cc2[nH]1 587008868 RENVHLWZTSFLJD-QMMMGPOBSA-N 317.179 4.178 50 1 DIGF O=C(Cl)c1cccc(C(=O)c2coc3ccc(Cl)cc23)n1 587278402 LQXLVENGYBMMFJ-UHFFFAOYSA-N 320.131 4.091 50 1 DIGF CCCCCCCCC[C@@]1(OC)CC[C@@H](CC(=O)OC)OO1 43920039 OFSOKSRWPVKODR-RDJZCZTQSA-N 316.438 4.144 50 1 DIGF C=C([C@H]1COC2(CCCC2)OO1)C12CC3CC(CC(C3)C1)C2 43552586 VJBCGBYMYZUGCP-AWDGRILASA-N 304.430 4.376 50 1 DIGF C[C@@]1(C(=O)O)CCC[C@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C=C4C=O)CC[C@@H]12 100780656 DIURMAFIAYOVGU-GKBWTKQCSA-N 316.441 4.219 50 1 DIGF endogenous,in-man c1ccc([C@]23OOC4(CCCCC4)OO[C@@H]2[C@@H]2CC[C@H]3C2)cc1 195062250 VZNMPOSJQZQXCH-NOCIGQNYSA-N 316.397 4.251 50 1 DIGF COc1cc2nc(/C(C#N)=C/c3ccc(C)cc3)[nH]c2cc1C 587188832 XLLZOQTZGYSLNX-OQLLNIDSSA-N 303.365 4.253 50 1 DIGF N#Cc1ccc2c(C(=O)CCCCCC(=O)Cl)coc2c1 587279227 PDYJIYUGIHQORV-UHFFFAOYSA-N 303.745 4.203 50 1 DIGF CC(C)=CCCC(=CCCC(C=O)=CCCC(C)=CCO)CO 2356662496 SFGABANRHKAHGP-UHFFFAOYSA-N 320.473 4.276 50 1 DIGF N[C@H](CCl)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1 587010928 OIRUNAYRRYZUSY-ZCFIWIBFSA-N 321.702 4.459 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)([C@@H](C)Cl)O2 587373430 QPAGFMNNCORLPO-KZULUSFZSA-N 315.800 4.065 50 1 DIGF CC(C)=CCC[C@H](C)[C@H]1[C@@H](O)C/C(C)=C/C/C=C(/C=O)[C@@H]1C=O 140490928 NGHFQFIGCIVZAK-JCNSCBRHSA-N 318.457 4.027 50 1 DIGF CC(C)C[C@@H](Cl)C(=O)N1CCC(Cc2ccccc2)CC1 13804145 WSBYHDKZQJZXCI-QGZVFWFLSA-N 307.865 4.121 50 1 DIGF C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1CC[C@]3(C)O)[C@@]2(C)/C=C/C=C(\C)C=O 103273704 OAIHJXPEYJVLCP-SPPJZLJKSA-N 300.442 4.067 50 1 DIGF Cc1c(Br)cc2nc([C@@H](Cl)CCl)[nH]c2c1C 587007962 JUHKIJRKMOOKSO-QMMMGPOBSA-N 322.033 4.461 50 1 DIGF C=C(C)[C@@H](O)CC[C@]1(C)C=CC[C@]2(C)O[C@H]2CCC(C=O)=CC1 299807852 ACQYLNJYSCYZAF-HAGHYFMRSA-N 318.457 4.123 50 1 DIGF CC(C)(C)[Si](C)(C)O[C@@]12C#CC=CC#CCC(=CCC1)C2=O 299812777 VNQJIBDWVUVYPF-IBGZPJMESA-N 312.485 4.003 50 1 DIGF O=c1c(CCl)coc2cccc(OCC3CCCCC3)c12 49803527 OTUVCBQXTOXJNA-UHFFFAOYSA-N 306.789 4.491 50 1 DIGF CC(C)[C@@H]1CC[C@@H]2[C@@H]3CC=C(C=O)CC[C@@]3(C)CC[C@@]12C(=O)O 2356495744 CPHRLSWAAQIOTO-VBYALHQYSA-N 318.457 4.465 50 1 DIGF C[Si](C)(C)OC(=O)/C=C/c1ccc(O[Si](C)(C)C)cc1 195780844 RKLSIGFDXPECDB-FMIVXFBMSA-N 308.526 4.292 50 1 DIGF in-vivo c1ccc([C@H]2OO[C@H]3[C@@H]4CC[C@@H](C4)[C@@]3(c3ccccc3)OO2)cc1 169314475 AHWYYKFVIQCORM-QDGKJQRMSA-N 324.376 4.289 50 1 DIGF CC1=C(C=O)C[C@@H]2[C@@]3(C)CC[C@@H](C)[C@H](C(=O)O)[C@H]3CC[C@@]12C 95918694 WSXOPTMEMFGBLA-OMCYWQRWSA-N 304.430 4.075 50 1 DIGF biogenic,in-vitro C/C(=N\NC(=O)Nc1ccccc1Cl)c1ccc(C)cc1 103193418 ATCGGAYMWNKSFN-XDHOZWIPSA-N 301.777 4.194 50 1 DIGF CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@H]1Cl)CC2=O 587463598 YWJWFDYQTFYOKL-WBVHZDCISA-N 308.805 4.230 50 1 DIGF C#CC=CC[C@H](Cl)[C@@H]1C[C@@H](C=CC=CC)[C@H](OC(C)=O)C1 2356793817 HOFIQBMIXJOXAY-ZJPYXAASSA-N 306.833 4.264 50 1 DIGF COc1cc2nc(/C(C#N)=C\c3ccccc3)[nH]c2cc1Cl 587187149 DDIUAFIJNQYNSC-GHXNOFRVSA-N 309.756 4.289 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)CCl)cc1 587904887 BNTYJBLSQBWJFG-UHFFFAOYSA-N 319.187 4.170 50 1 DIGF Cc1cc2nc([C@H](Br)C(C)(C)F)[nH]c2cc1F 587087369 PGKFOPWFCOMOTD-JTQLQIEISA-N 303.150 4.195 50 1 DIGF COc1ccc(OCc2cccc(Cl)c2)c(/C=C/C=O)c1 40564854 MKDFBPAAVWHGLR-HWKANZROSA-N 302.757 4.140 50 1 DIGF O=C(c1ccccc1)c1ccc2nc([C@@H](Cl)CCl)[nH]c2c1 587009068 UTHVIBBRQLMZSL-LBPRGKRZSA-N 319.191 4.313 50 1 DIGF O=C(O)c1cccc2c(-c3ccc(F)cc3)c(CCl)[nH]c12 587638839 WINWYZSNBUAMJH-UHFFFAOYSA-N 303.720 4.411 50 1 DIGF COc1ccccc1NC(=O)/C=C/C[C@@H](C)CC/C=C(\C)C=O 45496662 SWOYHJVLHHQRGQ-ZKYMOKOYSA-N 315.413 4.142 50 1 DIGF CC(C)=CCCC(C)=CCCC1=CC[C@@H]2C(=O)OC(=O)[C@H]2C1 1857624558 BZVOJBNKYQYFHZ-IRXDYDNUSA-N 302.414 4.495 50 1 DIGF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1[C@H]1C=C(C=O)CC(=O)O1 2356514714 LHVAYZLTQASYCO-HBXLWWENSA-N 316.441 4.226 50 1 DIGF C=C(Cl)[C@]1(C)OC(C)(C)[C@@H](Br)C[C@@H]1Cl 2356719839 JIYDPDVHIGOLQZ-NRPADANISA-N 302.039 4.067 50 1 DIGF C#C/C=C/C/C=C\C[C@H]1O[C@@H](CC)[C@H](Br)[C@H]1Cl 95918740 GYCLOTDSYCOVRX-SPKDTCHYSA-N 317.654 4.061 50 1 DIGF biogenic,in-vitro CC(C)=CCCC(C)=CCCC1=CC[C@@H]2C(=O)OC(=O)[C@@H]2C1 1857624556 BZVOJBNKYQYFHZ-DLBZAZTESA-N 302.414 4.495 50 1 DIGF CC(C)=CCCC(C)=CCC[C@H](C=O)[C@H]1CCC(CO)=C1C=O 2356488016 WAVKSZWSLLJMMI-IEBWSBKVSA-N 318.457 4.172 50 1 DIGF Cc1nc2ccc(O)c3c2c(c1CCCl)-c1ccccc1C3=O 586984670 AHWXGXQVGYTDNO-UHFFFAOYSA-N 323.779 4.242 50 1 DIGF O=C(CCl)N1c2ccccc2COc2ccc(Cl)cc21 653700263 HTNPLGQZQLBAHV-UHFFFAOYSA-N 308.164 4.136 50 1 DIGF CC1(C)CC(=O)C=C[C@]12CC[C@](C)(Cl)[C@@H](Br)C2 2356793711 HMMPSVSGCOTVHR-FPMFFAJLSA-N 319.670 4.473 50 1 DIGF CCCc1c(O)ccc2c1O[C@@]1(CCC[C@]1(C)CCl)CC2=O 587461200 QPLLKJPMSGRWPR-MSOLQXFVSA-N 322.832 4.478 50 1 DIGF Cc1cc(F)c2[nH]c([C@H](Br)C(C)(C)F)nc2c1 587087810 VKBBGDDKUMALKZ-JTQLQIEISA-N 303.150 4.195 50 1 DIGF CCCc1c(O)ccc2c1O[C@@](CCl)(C1(C)CC1)CC2=O 587459300 NZYCEQDQSBLPDE-KRWDZBQOSA-N 308.805 4.088 50 1 DIGF CC1(OO[C@H]2CCCO2)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1 70455310 NOJFKQPPNORFSH-HNNXBMFYSA-N 322.445 4.358 50 1 DIGF biogenic,in-vitro CC(C)=CCN1Cc2cccc3nc(S)n(c23)[C@@H](Cl)[C@@H]1C 29307469 AHYLGVOGORGWEJ-XHDPSFHLSA-N 321.877 4.233 50 1 DIGF CC(C)=CCC[C@@H](C)C/C=N/NC(=O)CCCCCCC(=O)O 95808446 PMJGVKUGHCGTPT-NISQSXRWSA-N 324.465 4.286 50 1 DIGF CC1(C)O[C@@](C)(/C=C/Cl)[C@@H](Cl)C[C@H]1Br 238747270 UZDVEPSWHCPIPM-FWWPZPIUSA-N 302.039 4.067 50 1 DIGF CC(C)[C@@H]1CC[C@@H]2[C@@H]3CC=C(C=O)CC[C@]3(C)CC[C@]12C(=O)O 2356495743 CPHRLSWAAQIOTO-OIGVQNGMSA-N 318.457 4.465 50 1 DIGF CC(C)(F)[C@H](Br)c1nc2ccc(F)c(F)c2[nH]1 587086903 IMHSIALEZPNEHA-SECBINFHSA-N 307.113 4.025 50 1 DIGF CC(C)[C@@H]1CC[C@@H]2[C@@H]3CC=C(C=O)CC[C@@]3(C)CC[C@]12C(=O)O 2356495741 CPHRLSWAAQIOTO-GCLMUHHRSA-N 318.457 4.465 50 1 DIGF COc1ccc(CCCCl)c(C2=NCCc3ccccc32)c1 1650696 RZJKRMCADAAFNS-UHFFFAOYSA-N 313.828 4.260 50 1 DIGF CC/C=C/[C@@H](CC)C[C@@]1(C)C[C@@H](CC)[C@H](CC(=O)OC)OO1 44361436 CWUVZQMWRPJSFS-XJSFADDLSA-N 312.450 4.437 50 1 DIGF Oc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1CCCl 587209034 GJSIPORWAIGLCK-UHFFFAOYSA-N 309.796 4.487 50 1 DIGF CCc1c(CCl)[nH]c2c1c(Br)cc1n[nH]cc12 587621633 YCXIRGIWVJGWEJ-UHFFFAOYSA-N 312.598 4.108 50 1 DIGF C[C@@H](CCl)NC(=O)Nc1ccc2c(c1)-c1ccccc1C2 27558284 JOYKDSNJBBERPG-NSHDSACASA-N 300.789 4.007 50 1 DIGF CC(C)=CCC/C(C)=C/CCC1=CC[C@H]2C(=O)OC(=O)[C@@H]2C1 100834691 BZVOJBNKYQYFHZ-POQGVHCZSA-N 302.414 4.495 50 1 DIGF C[C@@H]1CC[C@](C)(C(=O)NNc2cccc3ncccc23)C1(C)C 40835131 JIVYGMRITUKYBV-BFUOFWGJSA-N 311.429 4.140 50 1 DIGF CCOP(=O)(OCC)[C@@H](N=C=S)c1ccc(OC)cc1 72106353 FMQDANBIVINFSI-CYBMUJFWSA-N 315.331 4.063 50 1 DIGF Cc1c(F)ccc2c1[C@@](c1ccccc1)([C@H](C)Cl)NCC2 962093670 QTUDEPOPOCAETB-UGSOOPFHSA-N 303.808 4.151 50 1 DIGF C=C1CCC=C(C)CC[C@@H]2C(C=O)=C[C@H](C=C(C)C)[C@H](O)[C@H]12 2356681492 WGIBCPUMAZHVMA-NBYUQASBSA-N 300.442 4.378 50 1 DIGF ClCC[C@@]12N[C@@](Cl)(Cc3ccccc31)c1ccccc12 27893539 GJJAHMNNWVUZBL-SJORKVTESA-N 304.220 4.110 50 1 DIGF N#C/C(=C/c1ccccc1)c1nc2c(Cl)cnc(Cl)c2[nH]1 587187939 MJMYMTRQNWLBLA-POHAHGRESA-N 315.163 4.329 50 1 DIGF COc1ccc(/C=C(\C#N)c2c[nH]c3ccccc23)cc1OC 143026493 UCEAKIRBRNZYKS-NTEUORMPSA-N 304.349 4.249 50 1 DIGF c1ccc([C@@]23CCC[C@@H](OO[C@@H](C4CCCCC4)OO2)O3)cc1 169330411 HSQFXKDGUVDNOX-KZNAEPCWSA-N 320.385 4.182 50 1 DIGF CC(=O)Nc1cnc(SSc2ccc(F)cc2)s1 1857751756 RDCIUKRRALJYEB-UHFFFAOYSA-N 300.405 4.040 50 1 DIGF N#C/C(=C\c1ccccc1)c1nc2c(Cl)c(Cl)cnc2[nH]1 587187889 MKIASCGXSDMCOU-UXBLZVDNSA-N 315.163 4.329 50 1 DIGF COc1cc2c3c(c1)O[C@@](CCl)(C1CCCCC1)[C@@H](C2)C3=O 587422097 PFIKWWVIUYIMRS-KSSFIOAISA-N 320.816 4.001 50 1 DIGF C[C@]1(O)C[C@]23CC[C@H]1C[C@@H]2[C@]1(C)CCC[C@@](C)(OO)[C@H]1CC3 238775403 KZQZXWKKQVIXHR-KMMMXVFZSA-N 308.462 4.392 50 1 DIGF C[C@@H](O)Cc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1 586892618 SIYNOLOAEYYQBM-ZCFIWIBFSA-N 302.268 4.144 50 1 DIGF Cc1cc(N)c2c(c1)C(=O)C[C@](CCCl)(c1cccs1)O2 587413438 NYMAJXXZLJFWQO-MRXNPFEDSA-N 321.829 4.128 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccc(/C=C/C#N)c(F)c1 587916096 CCDXKQNEEUEBAT-NSCUHMNNSA-N 311.743 4.424 50 1 DIGF Fc1cc2[nH]c([C@H](Cl)CCl)nc2cc1C(F)(F)F 587008982 UDHVSEZOQPFHNS-RXMQYKEDSA-N 301.070 4.240 50 1 DIGF N#CSc1ccc(-n2nc3cc2Oc2ccc(F)cc2-3)cc1 587876351 NVAKNJMYLDMCIT-UHFFFAOYSA-N 309.325 4.357 50 1 DIGF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)Cl 587901858 XCWZSYNNNQIFQF-UHFFFAOYSA-N 305.160 4.127 50 1 DIGF C[C@@H]1CC[C@]2(C=O)C(C=O)=CCC[C@H]2[C@@]1(C)CCc1ccoc1 2356410006 ZARDHHMJNIXJKR-TTYHFUOFSA-N 314.425 4.369 50 1 DIGF S=C=Nc1ccnc(-c2nc3cc(N=C=S)ccc3[nH]2)c1 169321330 GFFBSXFCXZAHKE-UHFFFAOYSA-N 309.379 4.094 50 1 DIGF CC(C)=CCCC(C)=C[C@@H]1C[C@]12COC(=O)[C@H]1C(C=O)=CC[C@@H]12 2356402700 NXBLAUJJMPJWCT-LXZJYRNTSA-N 314.425 4.004 50 1 DIGF CC(C)=CCC/C(C)=C\CCC1=CC[C@@H]2C(=O)OC(=O)[C@@H]2C1 38159381 BZVOJBNKYQYFHZ-HXQHXECISA-N 302.414 4.495 50 1 DIGF C[C@@]12CCC[C@@](C)(C(=O)O)[C@@H]1CC[C@]13C=C(C=O)[C@H](CC[C@@H]21)C3 100780653 DIURMAFIAYOVGU-UBTCDGAASA-N 316.441 4.219 50 1 DIGF endogenous,in-man CCCCCOc1ccc(C(=O)C(Cl)Cl)cc1[N+](=O)[O-] 1857769288 DMDVACKWEYFAKK-UHFFFAOYSA-N 320.172 4.150 50 1 DIGF CC1(C)CC(=O)C=C[C@@]12CC[C@](C)(Cl)[C@@H](Br)C2 2356793713 HMMPSVSGCOTVHR-UBHSHLNASA-N 319.670 4.473 50 1 DIGF Cc1ccc(/C=C(\C#N)C(=O)OC/C=C/c2ccccc2)cc1C 103251720 PGVGLZYSXZFSQW-KEAYEENMSA-N 317.388 4.467 50 1 DIGF C=CCc1cccc2nc([C@@H](Br)C(C)(C)OC)[nH]c12 586971651 VIQFZQGLHJBMAQ-CYBMUJFWSA-N 323.234 4.152 50 1 DIGF CC1=C(C#N)[C@@H](c2ccc(O)cc2)C2=C(O)CC(C)(C)CC2=N1 19802044 OBACQLAPDPQRPW-QGZVFWFLSA-N 308.381 4.360 50 1 DIGF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)C(=O)O 2356523875 IBJTZZZMCXXTHM-FCEWJHQRSA-N 304.430 4.385 50 1 DIGF C=CCSS/C=C\C[S@](=O)Cc1ccc(OC)cc1 84564567 LAZTYGPMPXTLAJ-KZIVNFMESA-N 314.497 4.025 50 1 DIGF N#Cc1ccc(Nc2nccc([C@@H](Cl)c3ccccc3)n2)cc1 169348765 RWWAMVOIDAXOAP-KRWDZBQOSA-N 320.783 4.420 50 1 DIGF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)N=C=O)[C@@H]2CC[C@]1(O)C3 1772650961 MQKFUNYFRPXXKC-XHHHBCLVSA-N 315.457 4.159 50 1 DIGF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)OC(=C(C=O)CCO)C[C@@H]12 2356782889 KLSZLVNNDDPPMI-LFGUQSLTSA-N 320.473 4.243 50 1 DIGF COc1ccc([C@@H]2C(C#N)=C(C)N=C3CCCC(O)=C32)c(OC)c1 103996973 ITBZWDLOWVLNHK-GOSISDBHSA-N 324.380 4.036 50 1 DIGF CCCc1c(O)ccc2c1O[C@](CCl)(C1CCCC1)CC2=O 587461174 QEJDJRHIKBMQKC-GOSISDBHSA-N 322.832 4.478 50 1 DIGF CCC=C[C@H](CC)C[C@]1(C)C[C@H](CC)[C@@H](CC(=O)OC)OO1 2356476198 CWUVZQMWRPJSFS-LISAXSMJSA-N 312.450 4.437 50 1 DIGF C=C(C)[C@@H]1CC=C(C=O)CC[C@@H]2O[C@@]2(C)CC[C@@H](O)C(=C)CC1 2356497367 LLWPOFJGFVFMKR-YRPNKDGESA-N 318.457 4.123 50 1 DIGF C[C@]1(CC2C3CC4CC(C3)CC2C4)C[C@]2(C)CCO[C@@H]2OO1 72113049 AEEDANVSACUGDP-CDZDNTRYSA-N 306.446 4.312 50 1 DIGF CCCc1c(O)ccc2c1O[C@@](CCl)(CC(C)C)CC2=O 587459331 OFUUEYDDISGXIJ-KRWDZBQOSA-N 310.821 4.334 50 1 DIGF