smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COCOC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 13454696 YFEAKLGYPVTOND-VMRCMBGLSA-N 346.467 4.036 30 1 EIEF CCOc1ccc(Oc2cc(/C(=N/O)NCC(C)(C)C)ccn2)cc1 72184539 FPLXDTOCIVMDFQ-UHFFFAOYSA-N 343.427 4.044 30 1 EIEF CC(Nc1c(F)cccc1F)=C1C(=O)CC(c2ccccc2)CC1=O 169344570 UOLAXQRVZKTTMY-UHFFFAOYSA-N 341.357 4.367 30 1 EIEF C=C1[C@@H](OC(=O)C=C(C)C)CC[C@]2(C)CC[C@@H]([C@@H](C)C(=O)OC)C[C@@H]12 238778891 VQEVSNYFKSGYRB-FESFUNJRSA-N 348.483 4.446 30 1 EIEF C#CCn1c(C)c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c2ccccc21 587392016 VJWBTVRRYFHTCV-HXUWFJFHSA-N 344.414 4.180 30 1 EIEF COC(=O)/C=C/c1ccc(CC#Cc2cc(Cl)ccc2OC)cc1 587899032 XHMRDOHYKHOYFR-JLHYYAGUSA-N 340.806 4.129 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc(C)no2)c(F)c1 587916205 FDSIJOKHRMAYJM-UHFFFAOYSA-N 342.757 4.246 30 1 EIEF CC1=NN(c2ccccc2)C(=O)[C@@]12C(=O)C=CC[C@H]2c1cccc(C)c1 653740636 IKHISFJIIZLAHH-UGKGYDQZSA-N 344.414 4.017 30 1 EIEF O=[N+]([O-])c1ccc(Cl)cc1N/N=C/c1ccnc2ccccc12 5852699 XWSPKXFJSNKKCV-VXLYETTFSA-N 326.743 4.242 30 1 EIEF N#Cc1ccc(N2Cc3ccccc3/C2=N/C(=O)c2cccs2)cc1 12510760 LKJQCSGJUPWUBT-QOCHGBHMSA-N 343.411 4.227 30 1 EIEF N#Cc1ccc(NC(=O)COc2cccc(Oc3ccccc3)c2)cc1 14738939 YOLBWIVUESZLBJ-UHFFFAOYSA-N 344.370 4.368 30 1 EIEF COc1c(Cl)cc(Cl)c(OC)c1-c1nc2ccc(C#N)cc2[nH]1 587044680 NWLFYVUUDMELIZ-UHFFFAOYSA-N 348.189 4.426 30 1 EIEF CC[C@]1([C@H](C)C#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332816 DRGDNACXJQDMLW-CCMJGWDWSA-N 339.366 4.199 30 1 EIEF C[C@]1(CCCC#N)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962629345 JSBIVDCDWRKCJK-GMAHTHKFSA-N 345.490 4.343 30 1 EIEF C=CCc1cc2c(c3c1O[C@@H](c1ccc4c(c1)OCO4)[C@@H]3C)OCO2 13340058 CUSPGVOPDKVOQQ-ADLMAVQZSA-N 338.359 4.110 30 1 EIEF biogenic C=CCc1cc(OC)c2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@@H](C)O2 15211344 ZWXZTOYXYBPRJT-CWTRNNRKSA-N 340.375 4.053 30 1 EIEF biogenic C=CCc1cc(OC)c2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@H](C)O2 15211351 ZWXZTOYXYBPRJT-BUXKBTBVSA-N 340.375 4.053 30 1 EIEF biogenic Cc1ccccc1C1CCN(C2=CC(=O)c3ccccc3C2=O)CC1 71282204 AGKXWSAUCWNMOV-UHFFFAOYSA-N 331.415 4.138 30 1 EIEF O/N=C(/c1ccnc(Oc2ccc(F)c(Cl)c2)c1)N1CCCCC1 72102248 DLPBWJCQNVIYQL-FXBPSFAMSA-N 349.793 4.288 30 1 EIEF Cc1cccc(N/N=C2\C(=O)Oc3ccc4ccccc4c3C2=O)c1C 72177089 TWSVEQXCEPLEMJ-NMWGTECJSA-N 344.370 4.026 30 1 EIEF C[C@@]12C[C@H](c3ccoc3)OC(=O)[C@H]1CC[C@@]1(C)[C@H]2CC[C@@H]2O[C@@]21C 238775087 BMQVRTTYQCVBPT-GRHCOXQNSA-N 330.424 4.258 30 1 EIEF Cn1c(Cc2nc(-c3ccc(C#N)cc3)cs2)nc2ccccc21 587921507 ARFWVWTXWNELHF-UHFFFAOYSA-N 330.416 4.159 30 1 EIEF C=C1CC[C@H](C)[C@](C)(CCC2=CCOC2=O)C/C=C\C=C/1C(=O)O 13660052 ONFWNHLCKGVKGW-BBVZGKPESA-N 330.424 4.200 30 3 EIEF CCCCCCCCN(C)/C(S)=N/Cc1ccc(O)c(OC)c1 38157252 VTPYRCWFJMUSHB-UHFFFAOYSA-N 338.517 4.479 30 1 EIEF N#Cc1ccc2[nH]c(C3CCC4(CC3)OC(=O)c3ccccc34)nc2c1 40423000 KSXPPFUDWFPGRM-UHFFFAOYSA-N 343.386 4.158 30 1 EIEF COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c2c1CCC(C)(C)O2 40829480 WFYQZYWGEYJLJY-UXBLZVDNSA-N 338.403 4.401 30 1 EIEF CC(=O)[C@H](C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2)cc1Cl 169686253 GLZPSOCBZHVODZ-AWEZNQCLSA-N 347.201 4.328 30 1 EIEF CCO[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 215482234 WRSBMOMWAZJICA-XDBTUQKASA-N 330.468 4.102 30 1 EIEF N#Cc1nc(Cl)cc2nc([C@@H]3C[C@@H]3c3cccc(F)c3F)[nH]c12 587151794 IVEZFXRKXBYWRH-RKDXNWHRSA-N 330.725 4.032 30 1 EIEF CC#CCCCCCCCc1nc2ccc(C(=O)N(C)C)cc2[nH]1 587957025 PRERLQUOAPPMMB-UHFFFAOYSA-N 325.456 4.171 30 1 EIEF C=CC[C@@]1(c2ccc(F)cc2)NCCc2cnc3c(OC)cccc3c21 963051373 DTVLFALZNXTQPD-QFIPXVFZSA-N 348.421 4.348 30 1 EIEF C=C1CCC(=O)[C@H](C)CC[C@@H]2[C@@H]1C[C@]2(C)C(=O)CC[C@H](C)OC(C)=O 2356392297 YFANHSXVYPZBKH-HLWBMUKBSA-N 348.483 4.265 30 1 EIEF C[C@@H]1C[C@]2(C)/C(=N/CCN)Nc3ccccc3[C@@H]2N(C)c2ccccc21 31853840 VBCPDQACTONVNF-PDXHDDNESA-N 348.494 4.160 30 1 EIEF CCCCC(=O)O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1 84731814 QLWIBKSDLXLISA-ZBJSNUHESA-N 335.407 4.174 30 1 EIEF N#C[C@@H]1C(=N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccs1 169721905 VQBVDCARHJOXOQ-GLJUWKHASA-N 348.427 4.380 30 1 EIEF CCN(C)C(=O)Oc1cccc(C(=O)/C=C/c2ccc(OC)cc2)c1 1772654705 KTIOWMNFXYZFLT-JLHYYAGUSA-N 339.391 4.042 30 1 EIEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCCC(C(=O)OC)=CC[C@H]12 2356766364 ZHVUKTMVOHMNHM-RTBURBONSA-N 344.451 4.430 30 1 EIEF CCCCCCCOc1cccc(Cc2c(N)nc(N)nc2CC)c1 34801962 PXQRPGCLAGOHNS-UHFFFAOYSA-N 342.487 4.143 30 1 EIEF O=C1C[C@@H](c2ccccc2)CC(O)=C1Sc1ccccc1CO 299832402 LVCMJFAOKLPVJD-HNNXBMFYSA-N 326.417 4.187 30 1 EIEF N#Cc1ccc2nc(-c3cc(Br)c(F)cc3F)[nH]c2c1 587135791 FAINZNFJHBRJFV-UHFFFAOYSA-N 334.123 4.142 30 1 EIEF CCCc1ccc([C@@]2(CC#N)CC(=O)c3cc(C)cc(N)c3O2)cc1 587387394 RAQWLNJTHHXDSG-OAQYLSRUSA-N 334.419 4.304 30 1 EIEF CCCc1ccc([C@]2(CC#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587429936 XUJYODXGMSOYCI-GCJKJVERSA-N 347.414 4.204 30 1 EIEF CCCc1c(O)ccc2c1O[C@H](c1cc(C#N)ccc1F)CC2=O 587465622 FXPYIXZGHGHFEI-SFHVURJKSA-N 325.339 4.062 30 1 EIEF N#Cc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2c(C(=O)O)cccc12 587638382 XLBTVOOXBRJLAV-UHFFFAOYSA-N 330.265 4.424 30 1 EIEF CCCC#CC#CC=C[C@H](CCCCCCCC(=O)OC)OC(C)=O 2356438738 QIJROIKSYWAAGJ-HXUWFJFHSA-N 346.467 4.185 30 1 EIEF COc1ccc(/C=C/C(=O)c2ccccc2Br)c(OC)c1 6641284 DWSIYJRAFWMJAL-CSKARUKUSA-N 347.208 4.362 30 1 EIEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C=C(C(C)C)[C@H]2/C(=C/C)C(=O)OC[C@@H]12 14509240 DGIQURYKMOLFSK-JVQCLNMLSA-N 344.451 4.142 30 1 EIEF endogenous,in-man CCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1 43872080 FTSWGKMHLUAFCI-WOJBJXKFSA-N 349.515 4.118 30 1 EIEF C=CCN(/N=N\c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 102124960 PGCFNECNLYGTIT-MSUUIHNZSA-N 327.300 4.194 30 1 EIEF C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@]3(C)C=C[C@@H]12 253701844 MAOUCZIVZYSJER-XQAJHESWSA-N 338.447 4.146 30 1 EIEF C=CCc1cccc2nc(-c3cn(-c4ccc(Cl)cc4)nn3)[nH]c12 587074925 AVEYTUVVBSNQIT-UHFFFAOYSA-N 335.798 4.193 30 1 EIEF C=C1[C@H]2CC=C3[C@]4(C)CCCC(C)(C)[C@@H]4[C@@H](O)C[C@@]3(C2)[C@@H]1OC(C)=O 2356336624 MGAQBUXQYBWJAX-OCGZXGEUSA-N 344.495 4.408 30 1 EIEF C=C1CC=C[C@](C)(O)CC[C@@H]2C(=CC=CC(C)C)[C@H](OC)OC[C@H]12 2356454864 ZVSPWKMQDGHPSC-WLRLJWMZSA-N 332.484 4.407 30 1 EIEF C=CCCCOc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O 2356533469 GRDRMKCYOJXVCF-SFHVURJKSA-N 340.375 4.149 30 1 EIEF CCCCCCC[C@H](O)CCC[C@H]1Cc2cc(O)cc(O)c2CO1 2356688014 IRNBKGDEFDPCBX-WMZOPIPTSA-N 336.472 4.431 30 1 EIEF C=CCN(C)[C@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)c(Cl)c1 27561747 RGMOWELTIDGMOK-HOTGVXAUSA-N 341.282 4.152 30 1 EIEF CCc1nc(Nc2ccc(C#N)cc2)nc(-c2cccc(Cl)c2)n1 143505395 SMVBYJRCWJZOBT-UHFFFAOYSA-N 335.798 4.370 30 1 EIEF CCOc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(O)c1C 1857588957 MYMDIYRCTBGOIW-RMKNXTFCSA-N 342.391 4.013 30 1 EIEF CC1=CCC[C@]2(C)O[C@@]2(C)CCC(C)=C[C@@H]2OCC(CO)=C2CC1 2356800605 QDZNHBNGWVAJGD-ACRUOGEOSA-N 332.484 4.469 30 1 EIEF COc1cccc(C2=CC(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)c1 36388271 OKPAQMJCNGRGNG-QGZVFWFLSA-N 338.403 4.243 30 3 EIEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@]34C[C@@H]5[C@@H](C[C@H]32)[C@]5(C)C4)[C@@]1(C)C=O 102020097 DJWQSERDJVSXTP-QZRXDCOGSA-N 344.495 4.386 30 1 EIEF Cc1ccc(/N=C/c2ccc3cc2OCC#C/C=C/C#CCO3)cc1 169363259 RXVGKXHGHMEAKO-XKJLGQSPSA-N 327.383 4.080 30 1 EIEF C[C@@]1(CCCC=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354112 MWCOZSKDOKRKAL-ICSRJNTNSA-N 342.366 4.018 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(SCCC(=O)O)cc1 587919366 LWYHDUREMOMJSO-UHFFFAOYSA-N 346.835 4.315 30 1 EIEF COc1cc(O)cc(-c2cccc(-c3nc4ccc(C#N)cc4[nH]3)c2)c1 587930646 FIIACZHSWRIYHG-UHFFFAOYSA-N 341.370 4.483 30 1 EIEF COCC(=CC(=O)O)CC[C@@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@]12C 2356581916 PWUNRBOCGOKLBH-LKUPVBHCSA-N 348.483 4.402 30 1 EIEF C=CCc1cc(OC)c2c(c1)[C@@H](C)[C@@H](c1ccc(O)c(OC)c1)O2 13383553 CPRYHVRGHCAOEE-BLVKFPJESA-N 326.392 4.375 30 1 EIEF biogenic C[C@@H](/C=C1\CC[C@H](CN(C)C)C1=O)c1cccc(Br)c1 34105665 ZCXKEIJDAVGZPW-SWKXHUPFSA-N 336.273 4.020 30 1 EIEF CCOc1ccc(Br)cc1/C=C/C(=O)c1ccccc1O 96923900 PKGSSNOCJIFKRY-VQHVLOKHSA-N 347.208 4.450 30 1 EIEF CO/N=C(\c1ccon1)c1ccccc1COc1cc(C)ccc1C 103184535 UBLPAOGIIRWCOL-XDOYNYLZSA-N 336.391 4.269 30 1 EIEF C=CCc1cccc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c12 587039763 FOITYBPNFLZOPS-ROUUACIJSA-N 335.476 4.238 30 1 EIEF C=C1CCCC(C)(C)[C@@H]2C[C@](C)([C@@H]3C(=O)OC[C@@H]3CC(=O)OC)C[C@@H]12 2356758792 IRNOQQTUAGXLEJ-DQSYDGHTSA-N 348.483 4.138 30 1 EIEF COC(=O)C#Cc1ccc(C2SCC(C(C)(C)C)CS2)cc1 26638195 XGJLRKVQXMSBJW-UHFFFAOYSA-N 334.506 4.352 30 1 EIEF COC(=O)[C@]1(C)CCC[C@]2(C=O)[C@H]3Cc4occc4[C@H](C)[C@@H]3CC[C@H]21 59589155 BLIFHPAPEJACQS-MHRIIPBRSA-N 344.451 4.130 30 1 EIEF biogenic,in-vitro CCCCCC=CC[C@@H]1O[C@@H]1[C@H](O)CCCCCCC(=O)OC 2356721384 CNQBJCXXCMJDMO-ZIFCJYIRSA-N 326.477 4.155 30 1 EIEF COc1ccc(C(=O)/C=C/c2cnc3ccccc3c2)c(OC)c1OC 27517741 JEMJRGOKYONBFD-CSKARUKUSA-N 349.386 4.157 30 1 EIEF N#Cc1nc(CCCN2CCCCC2)cc(C2CCCCCC2)n1 38216728 UTNIKRVBYGTXDR-UHFFFAOYSA-N 326.488 4.205 30 1 EIEF in-vitro Cc1ccccc1/C=N/c1nnc(Cn2c(C)nc3ccccc32)s1 43069281 CJFFFNIIVLBVNJ-RGVLZGJSSA-N 347.447 4.304 30 1 EIEF C/C(=N/O)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253791509 SLYPLXIICAIYLS-KQPPUFMWSA-N 343.467 4.164 30 1 EIEF CCCc1c(O)ccc2c1O[C@](CCC#N)(c1ccco1)CC2=O 587469204 LEBCSQDPBXZEEY-IBGZPJMESA-N 325.364 4.102 30 1 EIEF N#CC[C@]1(C2CC(F)(F)C2)CC(=O)c2ccc3c(c2O1)CCCC3 587507486 QGLGEQSXMYYQCG-GOSISDBHSA-N 331.362 4.228 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C#Cc2ccccc2)N1 587817474 CIEDELPRBFGHHA-WBMJQRKESA-N 344.227 4.215 30 1 EIEF COc1ccc2c(c1)C(=O)C(=Cc1cccnc1Br)CC2 1857615900 CEMZQQRNKOMQFU-UHFFFAOYSA-N 344.208 4.065 30 1 EIEF C=CCCC=CC=CC#CCCCCCC[C@@H]1C(=O)O[C@@H](C)[C@@H]1O 2356636310 CJMUGJLGEQOFLP-UFYCRDLUSA-N 330.468 4.331 30 1 EIEF CC1=C(CCCCNC(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O 13861904 QPRSTVFKPNOCSS-UHFFFAOYSA-N 343.423 4.077 30 1 EIEF CCCCCCCCC(=O)/C=C/CCCCCCC(=O)NCCO 66099123 OGYWTZCOEDAHFP-NTCAYCPXSA-N 339.520 4.311 30 1 EIEF O=C(/C=C(O)/C=C/c1c[nH]c2ccccc12)/C=C/c1ccc(O)c(O)c1 103226105 LDGYEUIQIYMYRD-FEIWGIRXSA-N 347.370 4.317 30 1 EIEF COc1cccc(CSC/C(O)=N/[C@H]2CCCC[C@H]2C)c1OC 258521 RHHDRNXJXFOOOR-HIFRSBDPSA-N 337.485 4.472 30 1 EIEF COC(=O)[C@]1(C=O)CCC[C@]2(C)[C@H]3Cc4occc4[C@H](C)[C@@H]3CC[C@@H]12 35930460 OBCJHVLJQJVBSQ-WVDARTDPSA-N 344.451 4.130 30 1 EIEF CCCCCCCCCCC/C=C/C=C/C(=O)[C@H](CO)NC(C)=O 43569624 HFBPETVEGVSNMV-KRKJEBFGSA-N 337.504 4.086 30 1 EIEF C=CCN1[C@@H]2CCC[C@@H]1CC(OC(=O)Nc1cc(C)ccc1OC)C2 101190799 PMGQZSWVRBLZRG-HZPDHXFCSA-N 344.455 4.124 30 1 EIEF C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)/C=C/c1ccc(N(C)C)cc1 103236210 SDAYFGJSSMNUDG-MGMVUIRKSA-N 336.391 4.347 30 1 EIEF C#Cc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587603475 OXXPACNFKBNSDN-UGKGYDQZSA-N 342.350 4.076 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)CCS2 587920719 LUGCIQKPVHSGFE-UHFFFAOYSA-N 328.820 4.427 30 1 EIEF CC(=O)C1=CN(CCC=Cc2ccccc2)C(=O)N[C@H]1c1ccccc1 1857623121 MPUAJQPPKHICFL-NRFANRHFSA-N 346.430 4.329 30 1 EIEF CCCCCCCC[C@@H](O)C=CC=CC=C[C@@H](O)CCCC(=O)O 2356673431 NGTXCORNXNELNU-RTBURBONSA-N 338.488 4.382 30 1 EIEF CC[C@H](C)/N=C1/Sc2nc3ccc(C)cc3cc2CN1CCOC 95544735 HLINZDDCEAFZGB-YISVQYQQSA-N 343.496 4.252 30 3 EIEF CC/C=C\C/C=C\C[C@H]1O[C@@H]1[C@@H](O)/C=C\C/C=C\CCCC(=O)OC 15163420 TZZBJXZCAVSJCY-PAAYSSSISA-N 348.483 4.263 30 1 EIEF C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4c4oncc4C[C@@]5(C)[C@H]3CC[C@@]21C 28015454 BHMGUHGTRPDBAN-ZYFFXMGUSA-N 343.467 4.034 30 1 EIEF N#Cc1cc(O)cc(-c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)c1 587191502 QOZDMUCTXKFFIY-UHFFFAOYSA-N 342.358 4.182 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccccc3C#N)o1)O2 587388038 ZNZFBKLESKURJL-FQEVSTJZSA-N 344.370 4.415 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(C)(C)S)N1 587844945 PNWGZIAVHUFECO-PSLIRLAXSA-N 346.309 4.436 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCC(C)CC2)nc1 587908531 ZMVDXDPKLHDTNT-UHFFFAOYSA-N 340.854 4.380 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(CN)c(C(F)(F)F)c1 587913969 QVQOXLIMWNAVQU-UHFFFAOYSA-N 339.744 4.226 30 1 EIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)/C=C/CCC)C(=C)[C@@H]3C[C@H]12 1857649970 XEEHPSMAJMMXTA-GIBRNARCSA-N 344.451 4.119 30 1 EIEF C[C@H](C=O)CCCCCCCCC[C@@H](C=CC(=O)O)CCCO 2356694818 JPPOYTUZLJRANB-ZWKOTPCHSA-N 326.477 4.362 30 1 EIEF CCCCN=C(C)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356871952 YNBBUXZVTOGJQV-UHFFFAOYSA-N 334.419 4.305 30 1 EIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2n1ccnn1 3982717 YIWNIULQOQYDHI-OEUJLIAZSA-N 337.467 4.261 30 1 EIEF C[C@H]1Cc2c(O)c3c(c(O)c2O1)[C@]1(C)CCCC(C)(C)C1=CC3=O 13300207 DHDRCZWDHAZLEI-WVDJIFEKSA-N 328.408 4.012 30 1 EIEF biogenic COc1cccc2c1[C@@H](OC)n1c-2c2c3c(cc(C)cc31)C=CC2=O 13366684 RIHDHRTVCCUKQG-OAQYLSRUSA-N 331.371 4.342 30 1 EIEF biogenic CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@H]1C1CCCCCC1 34042153 NCNDLXYPRYBKTC-SFHVURJKSA-N 327.424 4.082 30 1 EIEF Cc1nc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)ccc1C#N 103243316 OKLSHSUVFJAFAO-UHFFFAOYSA-N 333.435 4.007 30 1 EIEF CCc1ccccc1OCc1ccccc1C(=NOC)c1ccon1 472780334 OTBDUIZKZZIQNY-UHFFFAOYSA-N 336.391 4.215 30 1 EIEF CCNc1ccc([N+](=O)[O-])cc1C#Cc1cc(Cl)ccc1OC 587901446 CSIWCNHCKUEUCF-UHFFFAOYSA-N 330.771 4.088 30 1 EIEF CCCCCCCC=C[C@@H]1O[C@@H]2[C@H](O)C=C3C[C@H](O)C[C@H]3[C@@H]2C=C1C 2356744285 SCHUFNFKKZAGMU-NALHQMNBSA-N 346.511 4.305 30 1 EIEF CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(C)=O 34800347 DUCVQOXJVCRDDH-SFHVURJKSA-N 344.492 4.155 30 1 EIEF N#Cc1c(-c2cccc(Br)c2)[nH]c2cc([N+](=O)[O-])ccc12 587644127 NMFCFOVWBBVTHH-UHFFFAOYSA-N 342.152 4.377 30 1 EIEF CCN(CC)c1cccc(C#Cc2cc(Cl)ccc2OC)c1C=O 587900716 TYZDWYLWFQQEBQ-UHFFFAOYSA-N 341.838 4.407 30 1 EIEF C=CCc1c(O)c(OC)cc2c1O[C@H](c1ccc3c(c1)OCO3)[C@@H]2C 2356549786 FQNCUTFRYXECPL-WYRIXSBYSA-N 340.375 4.095 30 1 EIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@@]4(C)C2=CC[C@@]1(O)C3 2356643626 YXWGCNUQLDPDJI-FHKHNKIZSA-N 330.468 4.164 30 1 EIEF C/C(=N/O)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 118933935 SLYPLXIICAIYLS-UORKFPKCSA-N 343.467 4.164 30 1 EIEF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@]21C#N 299845297 MIYJXPUOXINHAB-DKOCQYLWSA-N 329.484 4.099 30 1 EIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C=C\c1ccccc1 587876414 FBJQTLSAUZUIHD-UITAMQMPSA-N 344.241 4.369 30 1 EIEF COc1ccc(Cl)cc1C#CCc1cccnc1Br 587898281 IDBIZUAHRZEHHH-UHFFFAOYSA-N 336.616 4.100 30 1 EIEF COc1cc(C#Cc2cc(Cl)ccc2OC)c2oc(C)nc2c1 587911737 PCJNRZPRVLAMSQ-UHFFFAOYSA-N 327.767 4.207 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cnc1S 587913936 OUVGOXUIABAXOI-UHFFFAOYSA-N 343.757 4.451 30 1 EIEF CCCCC[C@H](O)C=C[C@@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O 2356476129 BGKHCLZFGPIKKU-SQNIBIBYSA-N 336.472 4.280 30 1 EIEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@]2(C)C(=O)O)[C@@H]1CCc1ccoc1 1588887 FUWDWKQNRJAIAJ-FPPGBKCQSA-N 332.440 4.047 30 1 EIEF CCOC(=O)[C@@H]1C(=O)C=C(Nc2cc(Cl)ccc2Cl)C[C@H]1C 27324414 XWJXUBJJZINYNL-PSLIRLAXSA-N 342.222 4.077 30 1 EIEF C[C@]12CCC(=O)C=C1C=C[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@@]3(C)C=C[C@@H]12 29402240 RJIGSELQVNWJCP-WNHSNXHDSA-N 338.447 4.146 30 1 EIEF C/C(=N\NC(=S)Nc1cc(Cl)cc(Cl)c1)c1ccccn1 38822179 QQUQPBSBEPKFRO-DJKKODMXSA-N 339.251 4.099 30 1 EIEF CCCCCCCC[C@H]1[C@@H]2C[C@@H]3[C@H]4[C@@H]2[C@@H]1C=C[C@H]4C(C(=O)O)=C[C@@H]3O 84671593 SBFRUSBMDXTFNO-KIBIGZOQSA-N 344.495 4.423 30 1 EIEF CCCCCCCCc1ccc(CO[C@@H]2CN[C@@H](COC)C2)cc1 96938571 LRPMCMARFXULGT-RTWAWAEBSA-N 333.516 4.483 30 1 EIEF C=C(CO[C@H]1C=C[C@@H](c2ccccc2)O[C@H]1COC)c1ccccc1 195454966 UARLSMFJXIBYEQ-FKBYEOEOSA-N 336.431 4.428 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccccc1C1CCNCC1 587902673 KYALNYVDMLUSDC-UHFFFAOYSA-N 325.839 4.215 30 1 EIEF COC(=O)c1ccc2[nH]cc(C#Cc3cc(Cl)ccc3OC)c2c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c1cccc(OC(=O)N(C)CCCCCC)c1 13492350 YNBUJXJHKVCTQX-SFHVURJKSA-N 344.499 4.194 30 1 EIEF C=CCCOc1c(OC)cc(N[C@@H](C)CCCN)c2nccc(C)c12 28218991 XBMQBSAGFSGVFN-HNNXBMFYSA-N 343.471 4.046 30 1 EIEF COc1ccc(N2CCC3=CC(=O)CC[C@]3(Cc3ccccc3)C2)cc1 28953616 LSIOYUBUBURKIC-QHCPKHFHSA-N 347.458 4.424 30 1 EIEF N#Cc1c2ccccc2cn1CCCNC12CC3CC(CC(C3)C1)C2 72117038 KQLSWAJEIBZAFC-UHFFFAOYSA-N 333.479 4.461 30 1 EIEF Cc1ccc(-c2cc(-c3nc4ccccc4[nH]3)nc(N)c2C#N)cc1 96933854 DDWKHLCQABPENJ-UHFFFAOYSA-N 325.375 4.054 30 1 EIEF C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@@H](C)C1)C2c1ccccc1F 103276385 XEMMOZLYOAJATR-RYUDHWBXSA-N 339.410 4.019 30 1 EIEF COc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)c(OC)c1 164223880 OEDSKRWQKOWNKI-XYOKQWHBSA-N 333.387 4.391 30 1 EIEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1 587878555 JYICKDQESZCSMJ-UHFFFAOYSA-N 346.257 4.321 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C/C(=O)O)cc1Cl 587899381 AAPWDVNGTIANTE-YCRREMRBSA-N 347.197 4.500 30 1 EIEF COC(=O)CSc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587919678 TWDILSTVVWOWOA-UHFFFAOYSA-N 346.835 4.014 30 1 EIEF CC(C)(C#N)c1cc(-c2cnc(N)c(OC(F)F)c2)nc(C2CC2)c1 653763853 CAAVUJCWQJPTNC-UHFFFAOYSA-N 344.365 4.006 30 1 EIEF C=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(OCC)cc3)OCOC2=CC1=O 1857613106 VQRNVOUUTRDARJ-HZUJVAHNSA-N 342.435 4.056 30 1 EIEF C=C(C(=O)OC)[C@@H]1CC[C@@H]2O[C@@H]2CCCC(C)=CCC[C@@]2(C)O[C@H]2C1 2356604038 OOGAYASMOXZBPC-XLIFZOOWSA-N 348.483 4.337 30 1 EIEF C=C(C)[C@H]1Cc2cc3c(=O)c4c(oc3cc2O1)oc1cc(O)ccc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c1ccc2nc(Cc3ccccc3)nn2c1)c1cccc(F)c1 74387168 RZVUQVWPSHPMIR-UHFFFAOYSA-N 346.365 4.096 30 1 EIEF CCCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 299860280 IYUQHCRZJUYOPP-OZNQKUEASA-N 345.442 4.365 30 1 EIEF CC[C@]1([C@@H](C)C#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332824 DRGDNACXJQDMLW-FOPRYUNUSA-N 339.366 4.199 30 1 EIEF COc1cc2c3c(c1)O[C@]1(C[C@@H](C)CC[C@@H]1C(C)(C)S)[C@@H](C2)C3=O 587450448 GSQTZBJGXWWBBN-UPMGUGHMSA-N 346.492 4.326 30 1 EIEF COC(=O)C1=CCC[C@@]2(C)O[C@H]2CCC(C)=CC=C(C(C)(C)O)CC1 2356442889 TWKHWRBBRVHNDN-GHTZIAJQSA-N 348.483 4.241 30 1 EIEF C=C(C=C[C@H](C)[C@H](O)C[C@@H](O)CC(=C)CC)CC=CC(=C)CC(=O)O 2356785754 RHGLQKLCZHATTR-SLFFLAALSA-N 348.483 4.180 30 1 EIEF C[C@@H]1COc2c(O)c3c(c(O)c21)C(=O)C=C1C(C)(C)CCC[C@]13C 15196672 MAXBZLCRMKJTGB-CFMSYZGJSA-N 328.408 4.184 30 1 EIEF biogenic Cc1cccc(C#Cc2cccc(OC(=O)CCc3ccccc3)c2)n1 28369814 AMDKVLILRAXWHO-UHFFFAOYSA-N 341.410 4.328 30 1 EIEF CCCCCCCCCCCCCCC[C@@H](O)[C@H]1O[C@H]1C(N)=O 43397061 PZVKBFDVJUKNHH-KZNAEPCWSA-N 327.509 4.081 30 1 EIEF Fc1ccc([C@H]2CCNC/C2=N/OCc2ccccc2Cl)cc1 66122876 PWWHZINPFBTHKF-USCXLKSCSA-N 332.806 4.129 30 1 EIEF COc1ccc([C@@]23Cc4ccccc4[C@H](O2)C2=C(CCCC2=O)O3)cc1 102817183 DLFUHCLEKOLYAQ-FCHUYYIVSA-N 348.398 4.199 30 1 EIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)CCCC)[C@@H]3C[C@H]12 103202743 SXZIMFKHOQLYEG-JCSQCDBKSA-N 334.456 4.032 30 1 EIEF CC[C@@H](C)n1ccnc1/C=C/C(=O)/C=C/c1nccn1[C@H](C)CC 103248374 ZDZDNJTZDIUCSG-TXGKARKMSA-N 326.444 4.317 30 1 EIEF C=CC[C@]1(O)[C@H]2[C@@H](c3ccccc3)[C@@H](C)[C@H]3C[C@]1(OC)O[C@]32CC=C 254005564 GKPNUFZIPLSBQN-BEEFNXBBSA-N 340.463 4.051 30 1 EIEF Cc1ncsc1CCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587026959 LDAAYUFHLJYCFS-UHFFFAOYSA-N 336.342 4.004 30 1 EIEF COc1ccc(Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c(F)c1 587149415 RZLKWVJALPNTPB-UHFFFAOYSA-N 349.287 4.192 30 1 EIEF C#CCOc1ccc(-c2nc3c(Br)cc(F)cc3[nH]2)cc1 587564867 YAOMXLFTTOZEKD-UHFFFAOYSA-N 345.171 4.144 30 1 EIEF CCC[C@]1(CC#N)N[C@@H](C)Cc2cc(Br)c(F)cc21 587732680 MCXRPAHPEYUWLY-ZUZCIYMTSA-N 325.225 4.031 30 1 EIEF COC(C)=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]12C 2356527070 VODVRLMPRRXINS-BORKMBCGSA-N 340.463 4.394 30 1 EIEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(CO)C(=O)OC)[C@H]1CCc1ccoc1 2356659855 VVRSQBGCRLDCNK-QIJZPMMNSA-N 346.467 4.137 30 1 EIEF C/C(CC[C@H]1C[C@@H](C)OC1=O)=N/Nc1nc(-c2ccccc2)cs1 33161956 PSAZXDUYLKEHQA-HBQLZJKVSA-N 343.452 4.330 30 3 EIEF COC(=O)[C@H]1CO[C@H]2C/C(C)=C/CC/C(C)=C/CC[C@@]3(C)O[C@@H]3C[C@H]21 34172663 VIEFJEKSUZSOST-ASUPCQDJSA-N 348.483 4.195 30 1 EIEF N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3ccc(F)cc3F)c2n1 40379171 GUIYWDJRZMDWEE-UHFFFAOYSA-N 332.313 4.442 30 1 EIEF Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2cccc(C#N)c2)s1 40564770 QSKRBYXAPPKDJS-UHFFFAOYSA-N 349.415 4.069 30 1 EIEF Cc1cccc([C@]2(C[C@H](C)C#N)CC(=O)c3cc(C)cc(N)c3O2)c1 587386137 IKNLKXGXFNFGIL-BTYIYWSLSA-N 334.419 4.296 30 1 EIEF N#Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587614649 UAZNOWVJZSVGCZ-VQIMIIECSA-N 349.367 4.028 30 1 EIEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)CCCC)[C@H](C)[C@@H]21 1772597361 GIXOGYIPMAXVPV-BKMLAKOTSA-N 334.456 4.032 30 1 EIEF O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccccc2F)c1 1857576228 KXPKDOSCGGSHAH-UHFFFAOYSA-N 340.350 4.153 30 1 EIEF Cn1c(C#N)ccc1-c1ccc2c(c1)[C@](C)(CCCF)OC(=S)N2 49088335 OECFRSFBCKWZOT-SFHVURJKSA-N 343.427 4.256 30 1 EIEF COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C#N)cc2)cc1 96915571 CGIFDCBIWRRZLD-UHFFFAOYSA-N 343.308 4.438 30 1 EIEF CCCCCCCC[C@H]1O[C@H](OC)C=C(CN2CCCCC2)C1=O 103177478 RVIJEDOAMUKUAO-MOPGFXCFSA-N 337.504 4.090 30 1 EIEF CCCCCCCCN1CC[C@]2(C1)O[C@H](OC)Cc1ccccc12 261161002 QVOZSXPZQUDNCZ-LEWJYISDSA-N 331.500 4.493 30 1 EIEF N#Cc1ccccc1SCc1nc2cccc(Br)c2[nH]1 586965441 WXEGNFAEIHXJHC-UHFFFAOYSA-N 344.237 4.489 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(C)cc(C(=O)O)cc1Cl 587900810 QNJHCKPYQAJYTI-UHFFFAOYSA-N 335.186 4.408 30 1 EIEF CCCCCCCCCCCCCC[C@H](O)[C@H](O)[C@@H](C)NC(C)=O 2356313524 GWMWIAXHNWIPCV-YZGWKJHDSA-N 343.552 4.324 30 1 EIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@]4(C)[C@H]2C[C@@H](O)[C@H]1C3 2356631720 LUNFPDFYIVVHLQ-NYQNYOHKSA-N 332.484 4.099 30 1 EIEF CCCCCCCC=CC#CC#CCCCC(=O)O[C@@H](C)C(=O)O 2356843326 NKTHMPLLGGEKLR-SFHVURJKSA-N 332.440 4.097 30 1 EIEF C=CCN(CC#Cc1ccc(C)cc1)Cc1ccc(OC)cc1OC 203471859 MFSXQIDDBGCBGH-UHFFFAOYSA-N 335.447 4.052 30 3 EIEF CCCCCCCCc1ccc(-c2c[nH]c([C@@](C)(N)CO)n2)cc1 43021387 WIDNNPWFFWXBKJ-FQEVSTJZSA-N 329.488 4.146 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c2oc(O)nc2c1 587907682 RVDCZGFNLSVVOO-UHFFFAOYSA-N 334.158 4.249 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc2c([N+](=O)[O-])cccc2c1 587909949 DZMCYTGDTLHMJI-UHFFFAOYSA-N 338.750 4.205 30 1 EIEF CCCCCCCC[C@@]1(c2ccccn2)c2c(cnn2C)CCN1C 963954291 IQMHXGXZVHZQBH-OAQYLSRUSA-N 340.515 4.297 30 1 EIEF O=C(CCCCCC/C(=N\O)c1ccc(-c2ccccc2)cc1)NO 13474412 HQQVMXQBHVJZAV-XUTLUUPISA-N 340.423 4.378 30 1 EIEF C=C(CO[C@@H]1C=C[C@@H](c2ccccc2)O[C@H]1COC)c1ccccc1 254047087 UARLSMFJXIBYEQ-BDTNDASRSA-N 336.431 4.428 30 1 EIEF CCCCCCCCc1ccc(C(=O)C[C@H]2C[C@H](CO)CN2)cc1 1857537748 MZJILHDRVZMQAY-AZUAARDMSA-N 331.500 4.133 30 1 EIEF N#CCCn1nc(-c2ccccc2)cc1[C@@H]1COC2(CCCCC2)O1 1857560981 OMQMFLNSOFFDFN-IBGZPJMESA-N 337.423 4.212 30 1 EIEF C=CCc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(Cl)cc1)O2 1857769167 NVLVLZRMWJIFNY-OAHLLOKOSA-N 330.767 4.186 30 1 EIEF COc1cccc(-c2cnc3c(c2)[C@H](O)c2cccc(C#N)c2C=C3)c1 45303315 OOKNCQPERDSPBW-JOCHJYFZSA-N 340.382 4.194 30 1 EIEF O=C(O)CCc1ccc(C#Cc2ccnc3cc(Cl)ccc23)cc1 72118612 PXMPYXABNVTNOP-UHFFFAOYSA-N 335.790 4.305 30 1 EIEF N#Cc1cc(Br)c2[nH]c(-c3ccoc3C3CC3)nc2c1 586901867 PLYZHTCCCYIXHS-UHFFFAOYSA-N 328.169 4.334 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)[C@@H]2CCCO2)cc1 587905451 VNROGXXWUVQATL-IBGZPJMESA-N 340.806 4.110 30 1 EIEF COc1ccc(N=C2C(=O)N(Cc3ccccc3)c3ccccc32)cc1 1857762096 AVKCIVGXMYADEO-UHFFFAOYSA-N 342.398 4.363 30 1 EIEF O=C1Nc2ccc(F)cc2[C@@](C#Cc2cccs2)(C(F)(F)F)O1 6567159 NTMAMBCLBXQPJC-AWEZNQCLSA-N 341.285 4.259 30 1 EIEF Nc1ccc(C#CCCCN2CCC(Cc3ccccc3)CC2)cc1 13798597 MHIBESPZFHTGCC-UHFFFAOYSA-N 332.491 4.355 30 1 EIEF Cc1[nH]nc2c1[C@H](c1cccc(F)c1)C1=C(CC(C)(C)CC1=O)N2 95872413 CAKMXCJFQDYCIQ-INIZCTEOSA-N 325.387 4.058 30 1 EIEF O=C1Oc2ccc(Cl)cc2N/C1=C\C(=O)c1ccccc1Cl 102394116 VSFKCFDYRSSHPJ-JYRVWZFOSA-N 334.158 4.091 30 1 EIEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]34C[C@@H]5[C@H](C[C@@H]23)[C@]5(C)C4)[C@@]1(C)C=O 238743321 DJWQSERDJVSXTP-BCWGUCHYSA-N 344.495 4.386 30 1 EIEF CC(C)CCn1ccc(N2CCC[C@@H](c3ccccc3)C2)c(C#N)c1=O 299830525 XCFFISIRPNUQBM-LJQANCHMSA-N 349.478 4.150 30 1 EIEF C/C(=N/c1ccnc2cc(Cl)ccc12)NCCCN1CCCCC1 299859777 IJCXNJPSPHCODV-UHFFFAOYSA-N 344.890 4.404 30 1 EIEF N#CC[C@H]1CC2=C(CCC[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)O1 587506123 NNLQWHYVOQBLFP-NYHFZMIOSA-N 349.430 4.410 30 1 EIEF CCCOc1cccc(Cc2nc3cc(C#N)cc(Cl)c3[nH]2)c1 587567352 GRAJMXRENNRSCR-UHFFFAOYSA-N 325.799 4.468 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc([C@@H](O)CN=[N+]=[N-])c1 587904888 BRDQJKSDXWRKCZ-INIZCTEOSA-N 327.771 4.092 30 1 EIEF C[C@H]1OC(=O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@]54C)[C@@H]2CC[C@H]13 1857536599 TYCYEAVFQIHORZ-PQRJPMNXSA-N 328.452 4.060 30 1 EIEF C#CCN[C@@H]1CCc2c(OCc3ccc(C(F)(F)F)cc3)cccc21 1857635889 UOPROFMESFLHMP-GOSISDBHSA-N 345.364 4.495 30 1 EIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(CC[C@H](O)[C@]4(C)C(=O)OC)[C@H]2CC[C@H]1C3 2356475591 JMKJPGFSJDTIND-PVLBTFFUSA-N 332.484 4.099 30 1 EIEF CC1=C2c3ccc4[nH]ncc4c3C[C@@]2(Cc2ccccc2)CCC1=O 34633827 PTCVKBLDOAMFIC-QFIPXVFZSA-N 328.415 4.485 30 1 EIEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43[C@H]3CS3)[C@@H]1CCC2=O 253695843 ZSIYAFPOXRGFRA-ZZLHTRIOSA-N 330.493 4.183 30 1 EIEF N#Cc1cc(Br)c2[nH]c(/C=C\c3ccsc3)nc2c1 587024713 AULXNHYAWJXEAO-UPHRSURJSA-N 330.210 4.429 30 1 EIEF CC(C)(C)OC(=O)N[C@@H](c1nc2ccc(C#N)cc2[nH]1)C1CCCC1 587226529 QXLBGTQEKAYPNQ-MRXNPFEDSA-N 340.427 4.191 30 1 EIEF COc1ccc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c(OC)c1C 587786821 GWIKPTOPDGDEIA-UHFFFAOYSA-N 327.771 4.081 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC(C)(C)C)cc1 587905309 PSVPIBQTMRKLQP-UHFFFAOYSA-N 341.838 4.277 30 1 EIEF CC#Cc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587953143 FSUFRQSDMNHIDX-UHFFFAOYSA-N 341.208 4.276 30 1 EIEF CC1=CC2=C[C@H](C)C[C@@]23OC(=C(C)C3=O)CC(C)(C)[C@@H]2C=C1OC2 1857626497 KYGLWMKSYYUXQX-CFTTWAEZSA-N 326.436 4.471 30 1 EIEF CCCCCCCC[C@@H]1[C@@H]2C=C[C@@H]3C(C(=O)O)=C[C@H](O)[C@@H]4C[C@@H]1[C@H]2[C@H]34 2356570698 SBFRUSBMDXTFNO-KHSKKXAOSA-N 344.495 4.423 30 1 EIEF CCCCCC(=O)C=C[C@@H]1CCC(=O)[C@H]1CC=CCCCC(=O)O 2356789911 DWHWGYILIWWFAI-AEFFLSMTSA-N 334.456 4.489 30 1 EIEF CCCCC/C=C\C[C@]1(O)C=CC(=O)/C1=C\C=C\CCCC(=O)OC 14500769 AWZZJUDSRONIBA-KAQWAGMASA-N 346.467 4.209 30 1 EIEF C=C(Br)COc1ccc2c3c(c(=O)oc2c1C)CCCC3 45497628 DDSCUTPYQTUYIQ-UHFFFAOYSA-N 349.224 4.268 30 1 EIEF COc1cccc(-c2nc(CN(CCC#N)Cc3ccccc3)co2)c1 72102358 SPBLRGDTUOOATP-UHFFFAOYSA-N 347.418 4.266 30 1 EIEF C/C(=N/O)[C@H]1CC[C@@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 1857571630 SLYPLXIICAIYLS-UMQPEWGRSA-N 343.467 4.164 30 1 EIEF CCOc1ccccc1/C=C/C(=O)c1cc(Br)ccc1O 1857772714 WGVYETZCGPZSEX-VQHVLOKHSA-N 347.208 4.450 30 1 EIEF CCCCC[C@H](O)C=C[C@@H]1C(=O)C=C(O)[C@H]1CC=CCCCC=O 2356312548 FYHDHGVOLHUOOG-BZSNNMDCSA-N 334.456 4.056 30 1 EIEF C=C1[C@H](O)[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@@]4(C)C2=CC[C@@H]1C3 45356351 AJBZZYPOEFJHGU-OZUCVSFASA-N 330.468 4.019 30 1 EIEF FC(F)(F)c1cccc(/C=N/O[C@@H]2CCN(Cc3ccccc3)C2)c1 95586250 ZBKGLTAMFLSRQF-BYWZACNXSA-N 348.368 4.330 30 1 EIEF Cc1oc(C)c2c(=O)ccc3c(c12)OC(=N)[C@H](C#N)[C@H]3c1ccccc1 169692309 WYWGATZPLMICIO-BEFAXECRSA-N 344.370 4.051 30 1 EIEF CON=C(c1ccon1)c1ccccc1COc1ccccc1Cl 472824873 JNUXYRGFZBJKNA-UHFFFAOYSA-N 342.782 4.306 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1CC(=O)O 587899851 GLDBPXDGWDVKPJ-UHFFFAOYSA-N 335.186 4.029 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(OCC#N)c(Cl)c1 587902251 OUJPRESOPJEABF-UHFFFAOYSA-N 332.186 4.304 30 1 EIEF S=C(/N=C(\Nc1ccccc1)c1ccccc1)NCc1cccnc1 84615931 OSKZJXIOCDLNBC-UHFFFAOYSA-N 346.459 4.015 30 1 EIEF CCCCCCCC(=O)NCCCc1nc2cc(Cl)ncc2[nH]1 587228719 WXNUIQSYYFJQNF-UHFFFAOYSA-N 336.867 4.021 30 1 EIEF [C-]#[N+]c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886425 PWEIGYOEWNZNOL-UHFFFAOYSA-N 343.213 4.255 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc(C)c(Br)c1 587903353 PFIWDXDWYFUVKI-UHFFFAOYSA-N 336.616 4.214 30 1 EIEF CCCCCCC=CCCC[C@@H](CNC)[C@H](CCN)CCC(=O)O 2356294429 BFLMXAFJHKGEMK-OALUTQOASA-N 340.552 4.349 30 1 EIEF CCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@@H](C)NC(C)=O 2356313522 GWMWIAXHNWIPCV-HOJAQTOUSA-N 343.552 4.324 30 1 EIEF CCC=CCC=CC[C@@H]1O[C@@H]1[C@H](O)C=CCC=CCCCC(=O)O 2356424028 OBMDDWFJCHGNRL-WSTZPKSXSA-N 334.456 4.175 30 1 EIEF O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccccc1 29061018 FPPRURXLCRCENB-UVTDQMKNSA-N 337.429 4.188 30 1 EIEF CC(=O)C1=CN(CC/C=C/c2ccccc2)C(=O)N[C@@H]1c1ccccc1 36382012 MPUAJQPPKHICFL-NBILRRPASA-N 346.430 4.329 30 1 EIEF N#Cc1cc(Cl)c2[nH]c(-c3ccc(N)cc3C(F)(F)F)nc2c1 587095489 GRUYDENHHRNDIH-UHFFFAOYSA-N 336.704 4.356 30 1 EIEF CC(C)(C)c1c(CC#N)[nH]c2c1c(Br)cc1n[nH]cc12 587622898 JECJHWTYNAOKKF-UHFFFAOYSA-N 331.217 4.170 30 1 EIEF CCO[C@@H]1CCCc2oc(-c3ccc(OC)cc3)c(C#CCCO)c21 95570661 FBSQCILIDURWEA-GOSISDBHSA-N 340.419 4.103 30 3 EIEF CN(/N=C/c1ccnc2ccccc12)c1ccc(Cl)cc1[N+](=O)[O-] 5854667 JPLZHBVRIVEUKV-RGVLZGJSSA-N 340.770 4.267 30 1 EIEF CCc1[nH]c2c(c1CC)/C(=N/OC(=O)Nc1ccccc1)CCC2 40764430 XJLHHTUIYXIAQD-OQKWZONESA-N 325.412 4.429 30 1 EIEF CC#CCN(C)Cc1cc2cc(OCc3ccccc3)ccc2n1C 84587521 VGRCPBXRHAYOKK-UHFFFAOYSA-N 332.447 4.212 30 1 EIEF O=C(/C=C/c1ccccc1)c1cccc(I)c1 84653613 IBYOQBWCKCSLGR-MDZDMXLPSA-N 334.156 4.187 30 1 EIEF CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)/C1=C/CCCCCC(=O)OC 100865428 IXHOCKABYZKXPB-KSEGEHKCSA-N 348.483 4.289 30 1 EIEF N#Cc1ncc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)s1 587022646 TUKIGVZWRXZXQF-UHFFFAOYSA-N 332.388 4.137 30 1 EIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cccc(OC(F)(F)F)c2[nH]1 587192274 XVTXISXTKUPWOP-SNVBAGLBSA-N 347.296 4.473 30 1 EIEF CCCc1c(O)ccc2c1O[C@@H]([C@@H](C#N)c1cccs1)CC2=O 587494997 OOEYAHCUNODWMZ-CZUORRHYSA-N 327.405 4.047 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C(C)(C)CCC#N)N1 587733109 NPTRUYLIZZRFIJ-BMIGLBTASA-N 339.252 4.493 30 1 EIEF CCCCCCCCC=CC#CC#CCCCC(=O)O[C@H](C)C(=O)O 2356657130 VTFYUTDOCZDRSM-LJQANCHMSA-N 346.467 4.487 30 1 EIEF COc1cccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1OC 36389304 QKEUALYFKAKGJD-CQSZACIVSA-N 326.367 4.373 30 3 EIEF CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@H]1C2 2014062 MCAQWHWWQNEHOE-FPOVZHCZSA-N 344.499 4.263 30 1 EIEF CC(=O)/C=C(C)/C=C/C=C(C)/C=C/[C@]1(O)C(C)(C)CCC[C@@]1(C)O 29346251 UHXSBDJTAQIFEF-KUTPFEKRSA-N 332.484 4.273 30 1 EIEF CCC/C(=N\c1ccccc1)C1=C(O)[C@H](C(=O)OC)C(C)(C)CC1=O 101510728 FKVZKFZYGMBTRE-AQRZYSDFSA-N 343.423 4.160 30 1 EIEF C=C1C(=O)O[C@@H]2/C=C(\C)CCC[C@@H](C)[C@@H](OC(=O)/C(C)=C\C)C[C@@H]12 238776290 WNOPIGGJCNNHEO-AFOSCHSUSA-N 332.440 4.119 30 1 EIEF N#Cc1ccc2c(C(=O)c3ccc(F)cc3Br)coc2c1 587278329 OTCJCGJHVYUEDO-UHFFFAOYSA-N 344.139 4.437 30 1 EIEF O=C1C=CC=C/C1=C1/C[C@@H](c2ccc(F)cc2)N(c2ccccc2)N1 103917430 GJIPIRFAYMRLJC-PKTISDMASA-N 332.378 4.231 30 3 EIEF CCCCC[C@@H](O)/C=C/[C@@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O 3874772 BGKHCLZFGPIKKU-PVRNFOOBSA-N 336.472 4.280 30 1 EIEF in-vitro CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 45497830 LGICVKTWYVPNEI-KUJXMBTLSA-N 346.467 4.336 30 1 EIEF c1ccc(CN/C(=N/C2CCCC2)SCCCc2c[nH]cn2)cc1 73279801 XOWPFAUTGJEGMK-UHFFFAOYSA-N 342.512 4.164 30 1 EIEF CC1(C)CC(=O)C(=C/C=C/c2ccc(Br)cc2)C(=O)C1 169323953 HQCZWMVJDRTSQE-ONEGZZNKSA-N 333.225 4.347 30 1 EIEF COc1ccc([C@@](C#N)(CC[C@H]2CCCCN2C)C(C)C)cc1OC 474607002 IGHCTFOXLCUWPJ-WIYYLYMNSA-N 344.499 4.386 30 1 EIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2c(Cl)c(Cl)cnc2[nH]1 587191042 MULAVMDAAYPUPX-QMMMGPOBSA-N 333.178 4.276 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C[C@H](C)C#N)(c1ccccc1F)O2 587384631 GORNWUZZNFZDKM-RBZFPXEDSA-N 338.382 4.127 30 1 EIEF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)([C@H](F)C#N)CC2=O 587464368 PAPYSXRCWUZGJJ-QUCCMNQESA-N 339.366 4.067 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(NC(C)C)c([N+](=O)[O-])c1 587902082 IWYCYQVTVDWVSN-UHFFFAOYSA-N 344.798 4.477 30 1 EIEF O=C(O)C#Cc1ccc(OCc2cccc(-c3ccccc3)c2)cc1 1857772709 VSMNHXOICSEASZ-UHFFFAOYSA-N 328.367 4.369 30 1 EIEF CC(C)CCCCCC=CC#CC#CCCCC(=O)O[C@H](C)C(=O)O 2356804651 ZJAGHXPJJQXWIC-LJQANCHMSA-N 346.467 4.343 30 1 EIEF C=C1C(=O)O[C@@H]2C[C@H](C)C(CC[C@H](C)OC(=O)[C@@H](C)CC)=CC[C@H]12 473145679 ZBGWIMSBDXFNEF-LGEZUQEUSA-N 334.456 4.199 30 1 EIEF Cc1cc(Cc2nc3ccc(C#N)cc3[nH]2)ccc1Br 586977201 OPLRDETUYBCBMS-UHFFFAOYSA-N 326.197 4.096 30 1 EIEF N#Cc1cc(F)cc(F)c1[C@@H]1NCCc2c(Cl)cc(Cl)cc21 963117135 CMGFUIKBWNGPRO-MRXNPFEDSA-N 339.172 4.378 30 1 EIEF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2CC2=CC(=O)C[C@H](C)[C@@]21C 2356443358 JEONCFNJWWERCQ-VIZZQPHQSA-N 328.408 4.236 30 1 EIEF CCCCCCCC/N=C(\S)N1CCc2cc(O)c(O)cc2C1 43100869 UJBMOWDIIDHKFO-UHFFFAOYSA-N 336.501 4.102 30 1 EIEF COc1cc(OC)c(C(=O)/C=C\Nc2ccc(Cl)cc2)c(OC)c1 84741382 AFZQKAFKBIKHGC-HJWRWDBZSA-N 347.798 4.174 30 1 EIEF CC(=O)N[C@H](C)c1ccc(C#Cc2ccc(OC(C)(C)C)cc2)cc1 169706132 WHCSIEYAOSJNIB-MRXNPFEDSA-N 335.447 4.461 30 1 EIEF C[C@H]1[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4CC[C@]23CN1C 255259860 PSOQPSXOOXHHBU-JWZGKWLQSA-N 325.496 4.225 30 1 EIEF Cc1cc(Cl)ccc1C#Cc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587066759 HDDHZELREFYPRS-UHFFFAOYSA-N 346.173 4.486 30 1 EIEF N#Cc1cc(Cl)c2[nH]c(-c3ncoc3CCC(F)(F)F)nc2c1 587091094 ARKINTKKGOLHRQ-UHFFFAOYSA-N 340.692 4.238 30 1 EIEF Nc1c(F)c(F)cc(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c1F 587137119 UMWZSRNDSDOMTN-UHFFFAOYSA-N 349.209 4.387 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc([S@](=O)C(C)C)c1 587919646 RUZTWBWTSCMAOT-JOCHJYFZSA-N 332.852 4.264 30 1 EIEF CCCCC[C@@H]1O[C@@H]1[C@H](O)C=CCC=CCC=CCCCC(=O)O 2356425483 FMRVHRPEVIVXKX-WSTZPKSXSA-N 336.472 4.399 30 1 EIEF O=C(NO)c1cc2ccc(CSc3ccc(F)cc3)cc2s1 96928987 IORXBSFJKHXAPF-UHFFFAOYSA-N 333.409 4.452 30 1 EIEF C/C=C(/C)C(=O)OC1=C([C@H](C)CCC=C(C)C)C(=O)C=C(C)C1=O 238731304 OBTWBJMRELUMJB-SVSAJMPUSA-N 330.424 4.231 30 1 EIEF C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/[C@@H](OC(=O)/C(C)=C\C)[C@H]12 238741251 TVZVGKUKJBIRJK-VBMHVEAXSA-N 330.424 4.039 30 1 EIEF biogenic N#Cc1cc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c2cc1C#N 587074653 ZDSLDMKWMJJBDL-UHFFFAOYSA-N 332.794 4.430 30 1 EIEF CCCc1c(O)ccc2c1O[C@@](CC)(c1ccc(C#N)cc1)CC2=O 587468630 JHAJPBALADVWQB-OAQYLSRUSA-N 335.403 4.487 30 1 EIEF O=C(O)CCc1ccc(C#Cc2cccc(OC(F)(F)F)c2)cc1 95594651 PQAUOKVZLLAKTB-UHFFFAOYSA-N 334.293 4.002 30 1 EIEF C=C1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4OC(C)=O)[C@@H]3CC[C@H]2OC1=O 169342631 BCTSWJAYGBGUMQ-XSNWEMFJSA-N 346.467 4.032 30 1 EIEF FC(F)(F)Oc1cccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c12 587089927 JFWJRUHQVWMXKR-QMMMGPOBSA-N 336.594 4.385 30 1 EIEF COCO[C@H]1C[C@@H]2CC(=O)[C@H]3[C@@H](C#N)CCC[C@]3(C)[C@]23CC[C@@]1(C)C3 26748615 PLEYBXWAXFKQQX-NVERNFRCSA-N 345.483 4.091 30 1 EIEF CCOC(=O)[C@H](C#N)CC/C(=C/CCc1ccc2c(c1)OCO2)CC 34075017 KUXOGRUEJBTLRC-CVDFKLHSSA-N 343.423 4.167 30 1 EIEF Cc1ccc(/C(=N/O)N2CCC[C@@H]2C)c(Oc2ccc(Cl)cc2)n1 72184485 RRXLCCSXAFILQI-ZCBJIMFGSA-N 345.830 4.456 30 1 EIEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1 103521068 ZGUKEBUSRLUXEL-DOMQTXCISA-N 329.371 4.197 30 1 EIEF C=C(C)[C@H]1CCC(=C)[C@@H](Cc2occc2CO)[C@]1(C)CCC(=O)O 238773004 OOHQVMRGBAAJIU-MBOZVWFJSA-N 332.440 4.344 30 1 EIEF N#Cc1ccc(OCc2nc3cc(C(F)(F)F)c(F)cc3[nH]2)cc1 587190714 NZVBXUQPFDWHIV-UHFFFAOYSA-N 335.260 4.171 30 1 EIEF COc1ccccc1/C=N\CCNc1ccnc2cc(Cl)ccc12 1772605620 RTKVTHPUCIVYSO-BKUYFWCQSA-N 339.826 4.428 30 1 EIEF CCC[C@H]1OC(C)=Cc2cc3c(c(O)c21)C(=O)C(Cl)=C(O)C3=O 13386497 KRLLCTQKOLIBIU-SNVBAGLBSA-N 334.755 4.012 30 1 EIEF biogenic C=C(C)[C@H]1Cc2c(cc(O)c3c(=O)c4cc5ccccc5cc4[nH]c23)O1 40423502 PPPBVPHOZGOZFM-GOSISDBHSA-N 343.382 4.420 30 1 EIEF CCOc1ccc(C#Cc2ccc(C[C@H](C)N(C)C(=O)CC)cc2)cc1 142366988 GNJXROQSGGAWLZ-SFHVURJKSA-N 349.474 4.285 30 1 EIEF CC(C)[C@@H]1c2c(-c3ccc4ccccc4c3)n[nH]c2OC(=N)[C@@H]1C#N 169688278 OVCCWCBAMIPGIG-CVEARBPZSA-N 330.391 4.479 30 1 EIEF COc1ccc(Cl)cc1C#CCc1ccc(Br)nc1 587898094 FIMBLMCLIFTRBW-UHFFFAOYSA-N 336.616 4.100 30 1 EIEF C=CCN1C(=O)c2[nH]nc(-c3ccccc3)c2[C@@H]1c1ccc(C)cc1 199728753 PIBQPFVQDLKMKO-FQEVSTJZSA-N 329.403 4.116 30 3 EIEF N#Cc1ccccc1C#C[C@@]1(C2CC2)NC(=O)Nc2ccc(Cl)cc21 6567771 FMYUTKMVQXUAHS-FQEVSTJZSA-N 347.805 4.004 30 1 EIEF CCC[C@@]1(CC(=O)O)OCCc2c1sc1c(C)cc(F)c(C#N)c21 13980194 XEPYXSNMTYAXLO-SFHVURJKSA-N 347.411 4.263 30 1 EIEF CC[C@H](C)n1ccnc1/C=C/C(=O)/C=C/c1nccn1[C@@H](C)CC 103248375 ZDZDNJTZDIUCSG-ZUAWWFKISA-N 326.444 4.317 30 1 EIEF CCCCCC/C=C\CCCC(=O)O[C@@H](CCC(=O)O)[N+](C)(C)C 263614951 ZBZBZKZOFHGNRD-MQNTZWLQSA-O 342.500 4.124 30 1 EIEF in-vitro C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)[C@H]2c1cccc(F)c1 299847740 PLOICHMMXKJRSW-SLAYPKMVSA-N 339.410 4.019 30 1 EIEF Cc1ccc2c(ccc3nc([C@@H](C)Oc4ccc(C#N)cc4)[nH]c32)n1 587191033 MRBKBNHVWGLFSY-CYBMUJFWSA-N 328.375 4.431 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC[C@@H](C#N)C2)N1 587739155 GCIXEQCHYIQBMM-UVWXRNBGSA-N 337.236 4.031 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(CO)c1F 587916209 FHHAKCCBNSWRPK-UHFFFAOYSA-N 325.166 4.033 30 1 EIEF CCn1cnc2cc(C#Cc3cc(Cl)ccc3OC)c(F)c(F)c21 587917465 JVRIVVFDFNQEJJ-UHFFFAOYSA-N 346.764 4.396 30 1 EIEF C[C@@H](C=O)CCCCCCCCC[C@H](C=CC(=O)O)CCCO 2356694815 JPPOYTUZLJRANB-MSOLQXFVSA-N 326.477 4.362 30 1 EIEF CC[C@@H](C)/N=C1\Sc2nc3ccc(C)cc3cc2CN1CCOC 13150699 HLINZDDCEAFZGB-BVGIJJTOSA-N 343.496 4.252 30 3 EIEF CCOC(=O)c1ccc(C#Cc2ccc3c(c2)NCCC3(C)C)cc1 26471932 CJFQUKQPMKERCP-UHFFFAOYSA-N 333.431 4.356 30 1 EIEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1Cc1cn(CCC#N)nc12 28524921 DNLVYIGJMAWARZ-AQCRLBJHSA-N 347.462 4.072 30 1 EIEF C=C(C)[C@@H]1CC/C(C)=C/CC[C@]23O[C@H]2Cc2cc(O)cc1c2OC3=O 38230333 AWOVISOYRCXMSL-DXUAEHRUSA-N 340.419 4.171 30 1 EIEF C=CCc1c(O)cc(O)c2c1O[C@@H](c1cccc(Cl)c1)CC2=O 40848402 JVARIKFHGZRRBS-MRXNPFEDSA-N 330.767 4.186 30 1 EIEF O=C1C=C(c2ccc(C(F)(F)F)cc2)C(=O)C=C1c1ccccc1 71296880 AYAFQQLEQMIVCQ-UHFFFAOYSA-N 328.289 4.324 30 1 EIEF C=C1CC/C=C(/C)CC[C@H]2C[C@]2(C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]1O 238785189 BFIVLCDXBCVJND-LEEMOEPPSA-N 330.468 4.328 30 1 EIEF CO[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O 255271765 UNYWMEDBUCKKSG-OVFLGSAZSA-N 344.495 4.348 30 1 EIEF Cc1cc(Cl)ccc1C#Cc1nc2cc(Br)cnc2[nH]1 587067414 YXXCYCLPCGQDNI-UHFFFAOYSA-N 346.615 4.082 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)CC1(CCC(C#N)(c3ccccc3)CC1)O2 587387274 POWLUNPULRZSAT-UHFFFAOYSA-N 346.430 4.317 30 1 EIEF N#Cc1c(F)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1F 587509849 XGPYZHMJBGZGFL-IBGZPJMESA-N 339.341 4.422 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C(C)(C)CCC#N)N1 587729414 CQORNUCBFNNTMD-BMIGLBTASA-N 339.252 4.493 30 1 EIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C#N)cc2)N1 587734638 SBHGDBUKYVJWCI-DYZYQPBXSA-N 345.215 4.083 30 1 EIEF COC(=O)[C@H](C)c1ccc(C#Cc2cc(Cl)ccc2OC)s1 587921187 WUCZEUZYVCJIPM-LLVKDONJSA-N 334.824 4.086 30 1 EIEF CCC(CC)N/C(=N\O)c1ccc(Oc2cc(C)cc(C)c2)nc1 72185455 ZBISTIWMHLGGSR-UHFFFAOYSA-N 327.428 4.405 30 1 EIEF CCCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)c(C)c1 113411437 ZKBPFBKMJZOUSD-GOSISDBHSA-N 349.474 4.251 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(C)nc2c(c1C)CCCN2 587903143 KYUQAEOHHGOYFA-UHFFFAOYSA-N 326.827 4.118 30 1 EIEF Cc1ccc(C(=O)/C=C\c2nc3c(Cl)c(Cl)cnc3[nH]2)cc1 587969069 YOHUEORHMWJAGH-SREVYHEPSA-N 332.190 4.469 30 1 EIEF C[C@@]12O[C@@H]1CC[C@@H]1[C@@]3(C)C[C@H](c4ccoc4)OC(=O)[C@@H]3CC[C@]12C 2356413422 BMQVRTTYQCVBPT-VKKXXWNPSA-N 330.424 4.258 30 1 EIEF O=C(CN1[CH]C=CC(C(=O)c2ccccc2)=C1)c1ccc(Cl)cc1 2356864159 MUTVAKRQSYWINM-UHFFFAOYSA-N 336.798 4.323 30 1 EIEF C=CC(C)(C)c1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O 15121040 QHOGIWOAXCXNES-UHFFFAOYSA-N 338.359 4.040 30 1 EIEF biogenic COc1cccc(Cc2n[nH]c3ccnc(-c4ccc(C#N)cc4)c23)c1 74388939 PIMKKHVUSWEOJF-UHFFFAOYSA-N 340.386 4.096 30 1 EIEF CC(C)=C[C@H](O)C(=O)C(C)=CCCC(C)=CCc1cc(O)ccc1O 2356418655 RLXJEEFFCLVVPH-FQEVSTJZSA-N 344.451 4.209 30 1 EIEF C=C1C[C@@]23CC[C@H]1C[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)OC)[C@@H]1C[C@@H]3O 2356512184 ONFJCCYBMKOQJD-RELAMMAJSA-N 332.484 4.099 30 1 EIEF CCCCC[C@@H](O)/C=C/[C@@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O 13719078 MYHXHCUNDDAEOZ-INZCJKSWSA-N 334.456 4.056 30 1 EIEF COc1cc2ncnc(C#CC(C)(C)Cc3ccccc3)c2cc1OC 28951195 RVEDAUKOXMSMKQ-UHFFFAOYSA-N 346.430 4.267 30 1 EIEF Cc1ccc(-n2cc(/C(O)=N/C(C)C)c3ccccc3c2=O)cc1C 224403 PGATXCRTHJIAFH-UHFFFAOYSA-N 334.419 4.321 30 1 EIEF C=C(CCOc1c(OC)ccc2ccc(=O)oc12)CC[C@H]1OC1(C)C 13481636 JAGMYAMZYBUFTH-MRXNPFEDSA-N 344.407 4.084 30 1 EIEF biogenic CCCCCCC[C@@H]1C=CC(C)=C[C@@H]2C(=O)[C@@]1(O)C=C1C[C@H](O)C[C@H]12 85646403 VOPMFXTYHLQMQJ-BFUACXKISA-N 344.495 4.107 30 1 EIEF CCCc1c(O)ccc2c1O[C@H](c1cc(F)c(C#N)c(F)c1)CC2=O 587465051 FSDXCIDADDQOET-SFHVURJKSA-N 343.329 4.201 30 1 EIEF O=C1C2=C(C(=O)c3c1cnc1cc(C(F)(F)F)ccc31)[C@H]1CC[C@H]2C1 1857556780 WKFQDXCRWFWSHR-IUCAKERBSA-N 343.304 4.359 30 1 EIEF CNC1=C(C)C(=O)C2=C(C1=O)[C@H](C)CC[C@@H]2[C@@H](C)CCC=C(C)C 2356824128 GSORFRNXLQSJIO-SQWLQELKSA-N 329.484 4.357 30 1 EIEF C/N=C(\S)[C@]1(c2ccc(Cl)c(Cl)c2)CCCC[S@@]1=O 13650980 SQCDUJNKCKBSSC-BFUOFWGJSA-N 336.309 4.079 30 1 EIEF CCCCCCCCCCCCCCCC(=O)[C@H]1O[C@H]1C(N)=O 43397064 ZDRXFXKWRIEYQB-QZTJIDSGSA-N 325.493 4.290 30 1 EIEF CCN(/C(=N\O)c1ccnc(Oc2ccc(Cl)cc2)c1)C(C)C 72184517 SOVUKQRGSCAEMQ-JZJYNLBNSA-N 333.819 4.393 30 1 EIEF CCCCCC[C@@H]1O[C@H](OC(C)C)C=C(CN2CCCCC2)C1=O 103168928 SCTBIZKTZPIOJE-OALUTQOASA-N 337.504 4.088 30 1 EIEF CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1Sc1ccccc1 473095804 XTAGJHBSEWJYBQ-LJQANCHMSA-N 336.412 4.133 30 1 EIEF N#Cc1ccc2c(C(=O)c3ccc(Br)cc3F)coc2c1 587278253 LGXZMOROSWEGPD-UHFFFAOYSA-N 344.139 4.437 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1c(C)[nH]c3ccccc13)O2 587397354 UOLBQYOPCACNDD-NRFANRHFSA-N 345.402 4.141 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(O)c([N+](=O)[O-])c1 587903796 PYWXEQBYPXXBOS-UHFFFAOYSA-N 338.146 4.016 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c2cccnc12 587911945 ZHXYYMMPCMCSET-UHFFFAOYSA-N 338.750 4.205 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc(F)c(Br)c1 587917548 LIHPDAXBKIREOW-UHFFFAOYSA-N 340.579 4.045 30 1 EIEF N#CC[C@]1(c2nccs2)NCCc2cccc(-c3ccccc3)c21 962661610 AGEPCUODCBSZOI-FQEVSTJZSA-N 331.444 4.113 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)COC(C)=O)[C@H]2CC[C@H]1[C@H]3O 2356614342 QLKIDMAQBRGVKC-CHKVQHFGSA-N 346.511 4.489 30 1 EIEF C=C[C@]1(C)CC[C@@H]2[C@](O)(CC[C@@H]3[C@@](C)(COC=O)CCC[C@@]32C)C1 2356751421 FBIBCVHHUGXVNK-ZPLOVTKXSA-N 334.500 4.489 30 1 EIEF COc1cccc2c(N/N=C/c3ccc4ccccc4n3)ccnc12 42920284 ANZGSBMKPANSDY-LPYMAVHISA-N 328.375 4.238 30 1 EIEF C=C1[C@@H](O)[C@H]2C[C@@H]1CC1=C2[C@]2(C)CCC[C@@](C)(C(=O)OC)[C@H]2CC1 45371459 ZQSIJACVJWFGDD-QSWGWULZSA-N 330.468 4.019 30 1 EIEF COc1ccc(Cl)cc1C#CCc1ccc([C@@H](C)C(=O)O)cc1 587898064 FBPQHPGXILHVOM-CYBMUJFWSA-N 328.795 4.131 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)/C=C/N(C)C)c1 587904554 PSYIOELWEXQQBH-VAWYXSNFSA-N 339.822 4.006 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)F)cc1OC 587915446 RNDMVYHOLBGEOX-UHFFFAOYSA-N 338.737 4.358 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)COC(C)=O)[C@H]2[C@@H](O)C[C@H]1C3 2356416190 LARZLRAZXKIWJI-OTHWRCMBSA-N 346.511 4.489 30 1 EIEF N#Cc1cccc(-c2ccc3ncnc(NCc4cccnc4)c3c2)c1 4258584 WBQXGLDSAYTTFT-UHFFFAOYSA-N 337.386 4.176 30 1 EIEF C=CC(C)(C)c1c(OC)c2c(c3ccc(=O)oc13)OC(C)(C)C=C2 33830609 NMNBAUCQMAQITJ-UHFFFAOYSA-N 326.392 4.449 30 1 EIEF biogenic,in-vitro CCCCCCCCNc1nc2n(C)c3ccccc3cc-2c(=O)n1 43562062 DLLYNBKSJWAOPS-UHFFFAOYSA-N 338.455 4.206 30 1 EIEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)N3[C@@H](C)C=C[C@H]3C)cn2)c1 72185487 YQEXSCYCZACPMI-QIMMGWNBSA-N 337.423 4.275 30 1 EIEF Cc1cccc(CSc2nc(-c3cccc(C)c3)c(C#N)c(=O)[nH]2)c1 103221508 MCPUEBHULNCREA-UHFFFAOYSA-N 347.443 4.218 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(N2CCCC2=O)ccc1C 587901594 JYOLXPHWENFWPG-UHFFFAOYSA-N 339.822 4.184 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(CO)c(OC(C)C)c1 587903644 LOFGWHZJCJSMJK-UHFFFAOYSA-N 330.811 4.028 30 1 EIEF CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C[C@H]4[C@H]5C[C@@]3(CC[C@H]2[C@@]1(C)C=O)C[C@@]45C 2356381214 DJWQSERDJVSXTP-QMTHTIGJSA-N 344.495 4.386 30 1 EIEF CO[C@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356655361 BYKGBGGTSKSTJK-CIQOUTPZSA-N 344.495 4.493 30 1 EIEF COc1ccc([C@H]2CC(=O)C=C(c3ccc(OC)cc3OC)C2)cc1 36389354 YYLYJWPIHNSVCT-OAHLLOKOSA-N 338.403 4.243 30 3 EIEF CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(/C=[N+](\[O-])C(C)(C)C)O2 28474578 GMNXOSGUWLXLDB-KMRXCDNJSA-N 347.455 4.000 30 1 EIEF CC/C=C\C/C=C\C[C@@H]1O[C@H]1[C@H](O)/C=C\C/C=C\CCCC(=O)OC 38792842 TZZBJXZCAVSJCY-LUQRYRFISA-N 348.483 4.263 30 1 EIEF C=C1CC[C@@H]2[C@]3(CCC[C@@]2(C)COC3=O)[C@H]1CC(=O)c1ccoc1 101563773 MMJRZYRMOZZOKA-UHMOLFJZSA-N 328.408 4.168 30 1 EIEF C=C1C[C@@]23CCN(CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@@H]3[C@@H]2C[C@@H]12 261137306 MIYBYZNIJWWTMD-MXZFZVOGSA-N 335.491 4.186 30 1 EIEF N#Cc1cc2nc(/C=C/c3ccc(N)cc3)[nH]c2cc1C(F)(F)F 587252130 XAIBWBJYPIOZAH-ZZXKWVIFSA-N 328.297 4.206 30 1 EIEF CCCc1c(O)ccc2c1O[C@H](c1ccc(C#N)c(F)c1)CC2=O 587467045 PSOPVDBFYLCUIL-SFHVURJKSA-N 325.339 4.062 30 1 EIEF C[C@]12CCC(=O)C=C1CC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587529556 PFGMSVROGMBXSD-VXKWHMMOSA-N 336.431 4.359 30 1 EIEF CCCN1[C@H](C)Cc2ccccc2[C@@]12C=C(C)C(=O)c1cccc(O)c12 963234146 UXNJIMIJTZSUEY-WAIKUNEKSA-N 347.458 4.435 30 1 EIEF CC(C)C1=C[C@]23C[C@@H]2C(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)C3=C(O)C1=O 2356842837 MYXDEHICRISYIS-PUZMVAROSA-N 328.452 4.385 30 1 EIEF COC1=CC(=O)c2ccc(C(C)C)cc2[C@@]1(C)C1=NC(C)(C)CO1 1629134 SXVTZUIOZUWBMW-HXUWFJFHSA-N 327.424 4.002 30 1 EIEF C=C1[C@H](O)[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@@H]1C3 37539033 YTLCFXIFEIWKEL-NHGFTMMOSA-N 332.484 4.099 30 1 EIEF C=C1C[C@@]23CC[C@@H]4[C@@](C)(COC(C)=O)CCC[C@@]4(C)[C@@H]2[C@H](O)C[C@@H]1C3 73224661 LARZLRAZXKIWJI-CHRBLHIJSA-N 346.511 4.489 30 1 EIEF CC1(C)[C@@H]2C[C@H]1C(/C=C/c1ccc(O)c(Br)c1)=CC2=O 96931820 ICIMUAZPFQCMMQ-ZTGIWPAFSA-N 333.225 4.339 30 1 EIEF COc1ccc([C@H]2C=C(c3ccccc3)NC3=C2C(=O)CCC3)cc1 100752496 KORAQHMKSCGBJB-GOSISDBHSA-N 331.415 4.430 30 1 EIEF O=[N+]([O-])c1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cc1F 586901414 KPZXRCKFRICUPU-UHFFFAOYSA-N 347.305 4.270 30 1 EIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=CC(=O)C(N)=CC1=O 2356573833 BKWLVIFXGPBQDJ-AVQSHMDHSA-N 327.468 4.096 30 1 EIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=CC(=O)C(NC)=CC1=O 2356638168 UJEADRZETTVUFO-RGXPITOMSA-N 341.495 4.357 30 1 EIEF C=C(C)[C@@H](C)c1cc2c(cc1O)OC[C@@H](c1ccc(O)cc1O)C2 14613093 UGWHNVINPXBBMX-OCCSQVGLSA-N 326.392 4.202 30 1 EIEF biogenic Cc1ccccc1Sc1nc(Nc2ccc(C#N)cc2)c(=O)[nH]c1C 28112499 FVCWOQMILYTIFG-UHFFFAOYSA-N 348.431 4.153 30 1 EIEF COc1ccc(C2CCN(C)CC2)cc1C(=O)/C=C/c1ccccc1 28871413 MQNKGMUHRVXPEK-CSKARUKUSA-N 335.447 4.401 30 1 EIEF C[C@H]1CCCN1/C(=N\O)c1ccnc(Oc2ccc(Cl)cc2)c1 72101942 GJUKZMOFWQAVJT-SJKAGUJJSA-N 331.803 4.147 30 1 EIEF Fc1ccc(F)c(NN=C2CCN(CCc3ccccc3)CC2)c1 169321974 WQYXRWAJUARDIJ-UHFFFAOYSA-N 329.394 4.071 30 1 EIEF CC(C)Sc1sc(C(=O)O)c(-c2ccc(C#N)cc2)c1C#N 169329747 AATLSBQUWZMTKX-UHFFFAOYSA-N 328.418 4.357 30 1 EIEF CC1(C)CCC2=C(O1)c1ccccc1/C(=N/Nc1ccccc1)C2=O 473117602 ZRNFVDZICXATCR-NKFKGCMQSA-N 332.403 4.386 30 1 EIEF N#Cc1cc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)ccc1O 587187664 IUWVUEAEYREBFG-UHFFFAOYSA-N 339.354 4.038 30 1 EIEF COC(=O)Nc1ccc(C)cc1C#Cc1cc(Cl)ccc1OC 587899491 BMSJQEYVKDHNLJ-UHFFFAOYSA-N 329.783 4.235 30 1 EIEF C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)C(C)=CC)[C@H]2C1 2356458993 XZOUGSIJROFAMB-HGHGUNKESA-N 346.467 4.368 30 1 EIEF CCCCC[C@H](O)C=C[C@@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O 2356476128 BGKHCLZFGPIKKU-FGTMMUONSA-N 336.472 4.280 30 1 EIEF C=CCc1cc2c(c3c1O[C@H](c1ccc4c(c1)OCO4)[C@@H]3C)OCO2 13340055 CUSPGVOPDKVOQQ-ZMZPIMSZSA-N 338.359 4.110 30 1 EIEF biogenic NC(N)=NCc1cccc2c(-c3ccc(C(F)(F)F)cc3)cccc12 95597700 QAIDKGBCQPWENU-UHFFFAOYSA-N 343.352 4.299 30 1 EIEF CCCCC[C@H](O)[C@H]1O[C@H]1C=CCCCCCCCC(=O)OC 2356809404 AQODLAJEVOXJIC-JENIJYKNSA-N 326.477 4.155 30 1 EIEF O=C(C1=CCCCC1)[C@@H]1CCCN1C(=O)CCCc1ccccc1 28648662 QBUIROIVNCQASS-IBGZPJMESA-N 325.452 4.070 30 1 EIEF Cc1ccc(/C(=N/O)N2CC=CC2)c(Oc2cccc(C(C)C)c2)n1 72183612 GTZPOYAECGORKT-QOCHGBHMSA-N 337.423 4.313 30 1 EIEF Cc1ccc(Oc2ncccc2/C(=N/O)NCC(C)C)c2c1CCC2 72185212 ZSPNQGCQSWGLGA-UHFFFAOYSA-N 339.439 4.052 30 1 EIEF N#Cc1ccc(SCc2ccc(Br)cc2)cc1C#N 95558437 BYMBXVDUMFYTBP-UHFFFAOYSA-N 329.222 4.485 30 1 EIEF COc1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cc1OC 586900696 DGAGDNWMIDOJON-UHFFFAOYSA-N 344.370 4.240 30 1 EIEF Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1CC#N 587510371 AHDSMIQICBBGLT-FQEVSTJZSA-N 334.419 4.214 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc2c(c1)NC1(CCCC1)N2 587909821 AAJZOPQNECMYLI-UHFFFAOYSA-N 339.826 4.251 30 1 EIEF COC(=O)/C=C\c1ccc(F)c(C#Cc2cc(Cl)ccc2OC)c1 587916661 QXPLTXXCVIQJRY-WMZJFQQLSA-N 344.769 4.074 30 1 EIEF COc1ccc([C@]2(CC#N)c3ccc(F)cc3C[C@H]3CCCN32)cc1 963095933 DXQHLSGFPDUZSV-WIYYLYMNSA-N 336.410 4.012 30 1 EIEF C[C@@H]1CC[C@]2(O)C=CC(=O)C=C2C2=C1COC1=C2CCCC1(C)C 2356580428 QZRUMXKEMZTWQG-ASSNKEHSSA-N 326.436 4.004 30 1 EIEF CCCCCC=C[C@@H]1O[C@@H]1[C@@H](O)CCCCCCCC(=O)OC 2356859460 SUVKYIFKHJKQCV-JENIJYKNSA-N 326.477 4.155 30 1 EIEF COC(=O)[C@]1(C=O)CCC[C@]2(C)c3cc4occc4c(C)c3CC[C@@H]21 14620365 KCMVLVNQPVONBB-TYPHKJRUSA-N 340.419 4.104 30 1 EIEF biogenic O=C[C@@H](c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12 26815908 QIHJVAFQIZXEHC-KRWDZBQOSA-N 341.366 4.448 30 1 EIEF O=C1C=C(Oc2ccc(F)cc2F)C(=O)c2cc3ccccc3cc21 29041076 GTDAFQVSNIZDAD-UHFFFAOYSA-N 336.293 4.460 30 1 EIEF CN(C)C1CSC(C#N)(c2cc(Cl)cc(Cl)c2)SC1 103191933 GHQXBUZLXUIAJJ-UHFFFAOYSA-N 333.309 4.080 30 1 EIEF Clc1ccc(NCc2ccc3cc2OCC#C/C=C/C#CCO3)cc1 169363250 LDUAKNXNPBWKRK-OWOJBTEDSA-N 349.817 4.286 30 1 EIEF CC1=CC(=O)c2c3c(c4c(c2C1=O)C=CC(C)(C)O4)C=CC(C)(C)O3 238785436 KMSIDMIMDJNKSX-UHFFFAOYSA-N 336.387 4.380 30 1 EIEF CCCc1ccc([C@]2(CC#N)CC(=O)c3cc(C)cc(N)c3O2)cc1 587387393 RAQWLNJTHHXDSG-NRFANRHFSA-N 334.419 4.304 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2cnc(Cl)nc2c1 587907381 KYKTWHLVRSYMHT-UHFFFAOYSA-N 329.186 4.345 30 1 EIEF O/N=C(\NCc1cccs1)c1cccnc1OCC1CCCCC1 72185809 MRXSHVVBMSPNLD-UHFFFAOYSA-N 345.468 4.028 30 1 EIEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)cc1 104071149 PJQGYPXMDOOCJS-FBKQIBBUSA-N 325.408 4.366 30 1 EIEF C[C@@H]1OC(=O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@H]13 152852026 TYCYEAVFQIHORZ-ABMGQRHLSA-N 328.452 4.060 30 1 EIEF COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@H](C=O)[C@H]2CCc1ccoc1 238750092 QZJYXURBLGNZFG-LBFCPWMRSA-N 346.467 4.423 30 1 EIEF CCCCn1ccnc1/C=C/C(=O)/C=C/c1coc2ccccc2c1=O 473122079 RCQIYPZBRYLCBO-BNFZFUHLSA-N 348.402 4.085 30 1 EIEF C=CCc1cccc2nc(-c3ccccc3C(C(C)=O)C(C)=O)[nH]c12 586881444 GCDJJKPXEHXVKZ-UHFFFAOYSA-N 332.403 4.220 30 1 EIEF CC[C@H](C)[C@@]1(CC#N)N[C@H](C)Cc2cc(Br)c(F)cc21 587732418 LOBYILHEHNOMPX-LYOVBCGYSA-N 339.252 4.277 30 1 EIEF O=C(NO)c1ccc(Sc2ncc(-c3ccccc3)s2)cc1 1857599140 SZHNJTRYMUPMCD-UHFFFAOYSA-N 328.418 4.080 30 1 EIEF C=C1C[C@@]23CC[C@H]1C[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)OC)[C@H]1C[C@@H]3O 2356512181 ONFJCCYBMKOQJD-HJTSIMOOSA-N 332.484 4.099 30 1 EIEF CO[C@@]1(C(C)C)C=C2C(=O)C[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1 13303410 CDSMEVRLHTXVHK-NQMYEVRTSA-N 348.483 4.234 30 1 EIEF CC(C)N1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1 62178479 MMWVEAWQNYFYOU-IRLDBZIGSA-N 331.463 4.144 30 1 EIEF N#Cc1cnc(C(=O)[C@H]2CCc3cc(-c4ccccc4)ccc3C2)o1 71318482 VEICONFMSQRYSW-SFHVURJKSA-N 328.371 4.201 30 1 EIEF C=C1[C@H]2COC(=O)/C(=C\C)[C@@H]2C(C(C)C)=C[C@H]1OC(=O)/C=C(\C)CC 85912415 DGIQURYKMOLFSK-ZYIQUSLQSA-N 344.451 4.142 30 1 EIEF endogenous,in-man CCCCCCCCCCCC(=O)C[C@H](O)C[C@@H]1CC=CC(=O)O1 299838868 RINHODQGMTWSAG-OALUTQOASA-N 338.488 4.489 30 1 EIEF C=C(C)CO[C@@H]1Cc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586990754 DUAIBHVMJTUHFG-QGZVFWFLSA-N 343.382 4.342 30 1 EIEF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(C#N)s1)CC2=O 587495554 RUXAXQLHVSGBCW-GOSISDBHSA-N 327.405 4.158 30 1 EIEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CC[C@H]4C[C@@]3(CC[C@@H]12)C[C@]41CO1 2356537781 GHLZBTHHXWBBGL-AMUQAENUSA-N 332.484 4.341 30 1 EIEF CC[C@@H](C)/N=C(\O)[C@@H]1c2ccccc2C(=O)N1Cc1ccc(C)cc1 427206 PZFFKATUWQGKSG-BEFAXECRSA-N 336.435 4.447 30 1 EIEF COc1ccc(/C=C2\CC[C@H](CNc3ccc(OC)cc3)C2=O)cc1 1638112 MNKADYGZVLTDPR-HJUDDPQBSA-N 337.419 4.178 30 1 EIEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C(C)C)cc2)cc1 142347770 AZBXFHTUYKRYID-GOSISDBHSA-N 349.474 4.188 30 1 EIEF N#CCOc1ccccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587509145 XVEHOFHHURICAL-FQEVSTJZSA-N 333.387 4.174 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccccc1OCCCC#N 587902600 HYDDNICLXVHYIH-UHFFFAOYSA-N 325.795 4.431 30 1 EIEF O=C1C2=C(C(=O)c3c1cnc1ccc(C(F)(F)F)cc31)[C@H]1CC[C@H]2C1 1857544708 HCUDNUSPZWPRKM-IUCAKERBSA-N 343.304 4.359 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(=O)[C@H](C)CC)C[C@@H]12 2356572618 HNBSPEQFYAYDLE-BVPBIZIASA-N 332.440 4.119 30 1 EIEF COC(=O)/C(=C\C(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 100274387 PUWKMMGTFVHNIR-RVDMUPIBSA-N 349.308 4.057 30 3 EIEF Cc1ccc(F)cc1NC(=O)NC(C)(C(F)(F)F)C(F)(F)F 3188758 GUPYJYXOWHDNNW-UHFFFAOYSA-N 332.219 4.139 30 1 EIEF biogenic C=CCN1[C@@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(SCC)cc1)C2 101281383 SSYVIQKCLJMLJB-OWYHZJEWSA-N 345.508 4.094 30 1 EIEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@@H](OC(=O)CC(C)C)C[C@H]12 104355662 YDKFFCLOGJQHFQ-CSDMBAQDSA-N 332.440 4.119 30 1 EIEF endogenous,in-man CCCCC/C=C\CC(=O)/C=C/C=C/C=C/[C@H](O)CCCC(=O)O 306147063 SJVWVCVZWMJXOK-CDWWUGEVSA-N 334.456 4.367 30 1 EIEF in-vitro C=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883301 FLKUFQGVHNYAKU-UHFFFAOYSA-N 344.241 4.347 30 1 EIEF CC1(C)OB([C@H]2CC[C@]3(C2)NCCc2cc(Cl)ccc23)OC1(C)C 963376803 ATCHBLXYCFESMM-IFXJQAMLSA-N 347.695 4.327 30 1 EIEF N#Cc1ccc(Nc2nccc(OCc3ccc(Cl)cc3)n2)cc1 1772611003 ZIMYKVNIMRQSDI-UHFFFAOYSA-N 336.782 4.324 30 1 EIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@@]4(C)C2=C[C@H](O)[C@H]1C3 2356404362 MCFNXWDPOQPFGY-FDVDERPLSA-N 330.468 4.019 30 1 EIEF O=S(=O)(c1ccc(Oc2ccccc2)cc1)[C@H]1CCC[C@@H](S)C1 29468227 XOVSRAFNJNQNRK-AEFFLSMTSA-N 348.489 4.494 30 1 EIEF in-vivo C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C\SC)[C@H]2C 90556783 OHANKWLYFDFHOJ-XIHUFTEWSA-N 334.481 4.303 30 1 EIEF CO/N=C(/c1ccno1)c1ccccc1COc1cc(C)ccc1C 103184702 IYPXYBLSVCIOFX-LSDHQDQOSA-N 336.391 4.269 30 1 EIEF C=C1C(=O)O[C@@H]2C[C@H](C)C(CC[C@@H](C)OC(=O)[C@@H](C)CC)=CC[C@H]12 473145683 ZBGWIMSBDXFNEF-OXQIDUKASA-N 334.456 4.199 30 1 EIEF N#Cc1cc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c2cc1C(F)(F)F 587090112 LVMGICDSMPOBSG-VIFPVBQESA-N 345.605 4.377 30 1 EIEF C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CC2CN(C)C2)cc1O 653831412 WPYRWDGWMTVBDD-ZWKOTPCHSA-N 327.468 4.218 30 1 EIEF N#Cc1ccc2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)c[nH]c2n1 1857752895 BAWXEVOVKWUHAA-UHFFFAOYSA-N 331.375 4.457 30 1 EIEF CC1=CCC[C@@H]2[C@@H]1CC[C@@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(O)C1=O 2356804974 VCBUBTVUVSYIHM-VHTZSSMTSA-N 330.424 4.191 30 1 EIEF N#Cc1nc(Nc2cccc(Cl)c2)c2ncn(C3CCCC3)c2n1 36379293 SKIHJAAPCWIBJZ-UHFFFAOYSA-N 338.802 4.210 30 3 EIEF COc1cc(C(=O)/C=C/c2c[nH]c3ccccc23)cc(OC)c1OC 3938872 QJHGHTUUBIGVAG-CMDGGOBGSA-N 337.375 4.090 30 1 EIEF CC(C)=C(CCc1ccc2c(c1)C(=O)C=CC2=O)[C@@H](C)CCCO 13407866 KDIWZUVZDDCMPQ-HNNXBMFYSA-N 326.436 4.299 30 1 EIEF biogenic CCc1c(C)cc2cc3c(c(O)c2c1O)C(=O)C(C)=C(O)C3(C)C 15252611 DDBYTVCRZFUTFD-UHFFFAOYSA-N 326.392 4.428 30 1 EIEF biogenic CCCCCCCCCCCCCC[C@H](COC[C@H](O)CO)OC 85809306 LMVRXHKEYGPTCX-WOJBJXKFSA-N 346.552 4.462 30 1 EIEF CCOc1ccc(C#Cc2ccc([C@@H](C)NC(=O)[C@@H]3C[C@@H]3C)cc2)cc1 169706269 WHTBJKTZXSQRDF-GSHUGGBRSA-N 347.458 4.318 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(Cn2ccnc2)c1 587917048 YNCNBKCHICPJGV-UHFFFAOYSA-N 340.785 4.132 30 1 EIEF COc1cc(Br)cc(/C=C/C(=O)c2ccccc2)c1O 1857774185 VTASSHIFNVANMW-BQYQJAHWSA-N 333.181 4.059 30 1 EIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C[C@@H]1C(=O)C=C(OC)[C@H]1O 2356794017 KWKDXTROJVIQQK-GFKWAKDYSA-N 332.484 4.265 30 1 EIEF COc1ccc(F)cc1C1=CC(=O)C[C@H](c2ccc3c(c2)OCO3)C1 36389344 GEVIRRZEIRMASW-CYBMUJFWSA-N 340.350 4.093 30 3 EIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cccc(C)c1)CC2=O 587469340 NOBLZGIGZBQPIN-OAQYLSRUSA-N 335.403 4.428 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc([C@H](N)C2CC2)c1 587916859 SPANLNJDBPKLJW-LJQANCHMSA-N 329.802 4.297 30 1 EIEF CCCCCCCCCC(=O)CC(=O)CCN[C@H]1CCCCC1=O 1857572282 BXMWPQRNYZFAGG-IBGZPJMESA-N 337.504 4.147 30 1 EIEF CC(C)=C1C[C@@]2(C)[C@H](CC1=O)C[C@@H](OC(=O)C=CCS)C[C@H]2C 2356477370 UJGGTPOZNYWRBS-MMMWYMCRSA-N 336.497 4.136 30 1 EIEF C=CCNc1nnc(-c2cc(-c3ccc(F)cc3F)ccc2O)s1 28712840 OARHIIRQBIHMCK-UHFFFAOYSA-N 345.374 4.454 30 1 EIEF N#CCCN(Cc1ccccc1)Cc1coc(-c2ccc(F)cc2)n1 72102404 WOZJHGFWZSRKHK-UHFFFAOYSA-N 335.382 4.397 30 1 EIEF CCCCCC[C@H]1O[C@H](OC(C)C)C=C(CN2CCCCC2)C1=O 103168925 SCTBIZKTZPIOJE-MOPGFXCFSA-N 337.504 4.088 30 1 EIEF CC[C@H]1S/C(=N/N=C(\C)c2ccc(Cl)c(Cl)c2)N(C)C1=O 473149647 JXGZBTHOTSHSMA-AOZHOCTBSA-N 344.267 4.057 30 1 EIEF N#Cc1cc(-c2nc3cc(Br)cc(Cl)c3[nH]2)ccc1N 587249076 IFAJCCKCVMGFTE-UHFFFAOYSA-N 347.603 4.100 30 1 EIEF C=CCn1nc(C)c([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c1C 587475041 KMTFXSVCMKYUSN-SFHVURJKSA-N 340.423 4.051 30 1 EIEF CCCNCc1ccc(C#Cc2cc(Cl)ccc2OC)cc1F 587916488 NCKGVVIOOVNFCO-UHFFFAOYSA-N 331.818 4.387 30 1 EIEF C[C@@H]1C[C@]2(c3ccccc3CCN2[C@H](C#N)c2ccccc2)[C@@H](C)O1 963185217 DXUMWVUPFWMBDG-XWOARTFESA-N 332.447 4.202 30 1 EIEF C=C1C(=O)O[C@H]2c3c(C)c(OC(=O)c4ccccc4)cc(C)c3CC[C@@H]12 1772584745 LFKXSESHTRXDDW-FXAWDEMLSA-N 348.398 4.239 30 1 EIEF C#C[C@H](O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356429617 BTFYOTXZQOCKIO-YTCCEPPISA-N 330.512 4.000 30 1 EIEF C=C(C)COc1ccc(-c2cnc(N)nc2-c2ccccc2O)cc1 40395553 OKRKLOLKQILVER-UHFFFAOYSA-N 333.391 4.053 30 1 EIEF CCCCCCCC(=O)OC[C@@H](O)OC(=O)CCCCCCC 62592195 LMTGVXSPSZPIKA-SFHVURJKSA-N 330.465 4.112 30 1 EIEF in-vitro COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H](CC[C@@H]21)[C@]1(C)O[C@@H]13 101694662 PFHFFBXCOLMJKE-LVHIMMBDSA-N 332.484 4.340 30 1 EIEF C[C@@]12CCC(=O)C=C1C=C[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@]3(C)CC[C@H]12 254010862 UJVLDDZCTMKXJK-UQYSYHQNSA-N 340.463 4.370 30 1 EIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cc(C)oc1C)CC2=O 587466604 AONFHWUUYXBVMV-HXUWFJFHSA-N 339.391 4.329 30 1 EIEF N#Cc1csc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587613592 OAHWHOKAXJDSAL-QFBILLFUSA-N 349.367 4.028 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(C2CCC2)N1 587728341 AIGQDIJERMTNDL-QLJPJBMISA-N 337.236 4.031 30 1 EIEF Cc1sc2c(c1C)CCN[C@H]2[C@H](C=O)c1ccnc2ccccc12 963031211 SYJPBXUUZNPXNU-MJGOQNOKSA-N 336.460 4.083 30 1 EIEF CCCCCCCCCCCCCCC(=O)N1CCN(N)CC1 42965865 XVUJKWOORYOPBV-UHFFFAOYSA-N 325.541 4.096 30 1 EIEF CCCCCCCCCCCCCC[C@@H](COC[C@H](O)CO)OC 85809302 LMVRXHKEYGPTCX-UXHICEINSA-N 346.552 4.462 30 1 EIEF C=CCO/C(O)=C1/C(C)=Nc2nc3ccccc3n2[C@H]1c1ccncc1 102386262 WMDIWCFWNIZQGL-VZCCSQPZSA-N 346.390 4.099 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)C(C)(C)O2 587909408 VQHBQPGECJCKRY-UHFFFAOYSA-N 326.779 4.102 30 1 EIEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@@H]1C(=O)O[C@@H](c3ccoc3)C[C@]12C 2356522780 SMEKOFCCRYVWBV-ZLDOSZBNSA-N 330.424 4.017 30 1 EIEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)OC)[C@H]4CC[C@@]3(C2)[C@H]1O 2356628602 YTLCFXIFEIWKEL-HJTSIMOOSA-N 332.484 4.099 30 1 EIEF N#Cc1c(-n2ncnc2-c2ccc(F)cc2)sc2c1CCCCC2 181010 DLJKGKLGXPVGJR-UHFFFAOYSA-N 338.411 4.275 30 1 EIEF C=CC[C@]1(C#N)C(=S)N=C(C)/C(=C(\O)OCC)[C@@H]1c1ccccc1 1268680 DFAJGWBDCFUYPP-UHDWNFEZSA-N 340.448 4.464 30 1 EIEF COC(=O)CCC(C)(C)c1ccc2c(c1C)C(=O)C(=O)C(C(C)C)=C2 15121807 ZWPQMSRRYUSSDG-UHFFFAOYSA-N 342.435 4.031 30 1 EIEF biogenic Cc1ccc(/C(=N/O)N2CCC(C)CC2)c(Oc2cccc(F)c2)n1 72102856 RSJLFRPGNAMFBH-PYCFMQQDSA-N 343.402 4.189 30 1 EIEF N#Cc1ccc2c(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)coc2c1 587277965 JMJHEDFMCLOTPL-UHFFFAOYSA-N 326.695 4.097 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C/CC(=O)O)cc1 587905912 MTJFFSWSCYHPTM-NSCUHMNNSA-N 326.779 4.236 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C2CCNCC2)cc1 587906570 LNEYYEMKQONFIJ-UHFFFAOYSA-N 325.839 4.215 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc2nc(C)n(C)c12 587917264 DUFSSCZMGORIAH-UHFFFAOYSA-N 328.774 4.083 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ncc(F)cc1Br 587917475 KNWFBMSALIOLNV-UHFFFAOYSA-N 340.579 4.045 30 1 EIEF C[C@H]1C[C@@H](N/C(=N\O)c2cccnc2OCC(C)(C)C)CC(C)(C)C1 72184790 DKFUNSOAOXIVKS-LSDHHAIUSA-N 347.503 4.447 30 1 EIEF C=C1CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C=C(N)C1=O 102034748 SCVXVYUEOHWNLK-FCEUTRGCSA-N 327.468 4.096 30 1 EIEF COc1ccc(C#Cc2ccc(C(=O)N3CCCC(C)(C)C3)cc2)cc1 169304648 HVPNQHKQTBBUDS-UHFFFAOYSA-N 347.458 4.357 30 1 EIEF N#Cc1ccc2c(C(=O)Cn3nc(C4CC4)cc3C(F)F)coc2c1 587277613 AOFHRBRBZPPWNT-UHFFFAOYSA-N 341.317 4.199 30 1 EIEF CCCN1[C@@H](C)Cc2ccccc2[C@@]12C=C(C)C(=O)c1cccc(O)c12 963234142 UXNJIMIJTZSUEY-QMHKHESXSA-N 347.458 4.435 30 1 EIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=Cc5oncc5C[C@@]4(C)[C@H]3CC[C@@]21C 11592644 POZRVZJJTULAOH-BLQYKRGGSA-N 337.463 4.221 30 1 EIEF CN1[C@H]2CC[C@H]1CC(Oc1ccc(C#N)cc1)(c1ccc(F)cc1)C2 101492400 VYWBQSPRDTZVQD-OALUTQOASA-N 336.410 4.228 30 1 EIEF CC#C[C@]1(O)CC[C@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1 136978765 WDSPVCXWXOIFRA-FGCOXFRFSA-N 346.470 4.373 30 1 EIEF in-vitro C/C=C/C(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCC)cc2)cc1 142348186 YATUZRDIGDZMHN-MJICGBHWSA-N 347.458 4.108 30 1 EIEF Cc1cccc(C)c1-c1cn(-c2ccc(C(=O)O)c(O)c2)cc1C#N 200821926 SMFWEFVSWYIQHJ-UHFFFAOYSA-N 332.359 4.037 30 1 EIEF C#Cc1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587821700 XBECVRBFQLIPQN-ZMZPIMSZSA-N 344.227 4.193 30 1 EIEF CC1=NN(c2ccccc2)C(=O)[C@@]12C(=O)C=CC[C@@H]2c1ccc(C)cc1 653739246 JBBJDVSQJSMBMB-KNQAVFIVSA-N 344.414 4.017 30 1 EIEF C=C1CC[C@@H]2C(=O)O[C@@H](c3ccoc3)C[C@]2(C)CC=CC=C1C(=O)O 2356462038 CWQAKZVVQWOLKL-HLIPFELVSA-N 342.391 4.197 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H]3C[C@@H](CCC=C(C)CC[C@H]12)CC(=O)O3 2356742232 DEHSICWBILODMX-FCGDIQPGSA-N 344.451 4.263 30 1 EIEF CCCC(=O)Nc1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N 29063788 IXYNEPDHWCPNFE-UHFFFAOYSA-N 342.402 4.421 30 1 EIEF Fc1ccccc1/C=N/N=c1\cc[nH]c2ccc(C(F)(F)F)cc12 45167858 CGLAJQWIFJFCMI-AUEPDCJTSA-N 333.288 4.261 30 1 EIEF CCCCC/C=C/CC(=O)/C=C/C=C/C=C/[C@H](O)CCCC(=O)O 60027384 SJVWVCVZWMJXOK-WVXDKACTSA-N 334.456 4.367 30 1 EIEF in-vitro CC(C)=CCC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@H](O)CC3 238736175 JNGUWPGWCNEMPR-JPCHKZQCSA-N 330.468 4.472 30 1 EIEF O=C1c2ccccc2-c2c(CC#CC3CC3)cnc3ccc(O)c1c23 586991816 QTVORWOLWUGOEE-UHFFFAOYSA-N 325.367 4.108 30 1 EIEF CC(C)[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340856 WATZZNKGRAREMV-QUCCMNQESA-N 339.366 4.199 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccccc1CNCC(C)C 587901422 BWCYYXUZAXDVND-UHFFFAOYSA-N 327.855 4.494 30 1 EIEF COc1cc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c2cc1Cl 587191996 VPGMLTITGSFLDN-SNVBAGLBSA-N 327.771 4.237 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(CCC(=O)O)cc1C 587900906 RXLDULLMHZPHIF-UHFFFAOYSA-N 328.795 4.074 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)C[C@H](OC(=O)C=C(C)C)[C@@H]12 523042196 RNISUVOGVWKGPF-JTJQJQDXSA-N 330.424 4.039 30 1 EIEF biogenic Cc1c(Br)cc2nc(-c3cc(O)cc(C#N)c3)[nH]c2c1C 587187655 INPAEJWHAPQMIW-UHFFFAOYSA-N 342.196 4.187 30 1 EIEF CCC[C@@H]1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)CCC2 1857558061 ZCSQXXUXMHTANR-OAHLLOKOSA-N 338.451 4.234 30 1 EIEF C=CC[C@@](Nc1ccc(OC)cc1)(C(=O)OCC)c1ccccc1 8689900 VIOABOFKIWDETI-FQEVSTJZSA-N 325.408 4.142 30 1 EIEF C[C@@H]1C=C[C@@H](C)N1/C(=N\O)c1ccc(Oc2ccc(Cl)cc2)nc1 72185055 QAOJWEDYRDPELP-UHMVSPGISA-N 343.814 4.312 30 1 EIEF FC(F)(F)Oc1ccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c2c1 587089586 DYXSMMGPWFVBHM-MRVPVSSYSA-N 336.594 4.385 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc2c3c(c1)cc(O)n3CCC2 587908033 ZKIRGXFXQQYGIO-UHFFFAOYSA-N 337.806 4.355 30 1 EIEF CC[C@@H]1OC(=O)[C@H](C)C(=O)C(C)=C[C@H](C)C[C@H](C)C(=O)CC[C@@H]1C 2356516897 ODJJRJLSIKJGKE-QQZDXFCLSA-N 336.472 4.121 30 1 EIEF CCCC[C@@H](C=O)NC(=O)OC(C)(C)Cc1ccccc1Cl 27082769 XJFCAGOGUVLBNS-AWEZNQCLSA-N 325.836 4.145 30 1 EIEF COc1ccc2c(N/N=C/c3ccc4ccccc4n3)ccnc2c1 29135154 ADMOZTOJTVYTLM-LPYMAVHISA-N 328.375 4.238 30 1 EIEF N#Cc1ccc(/N=c2/nc(Oc3ccccc3)c3ccccc3[nH]2)cc1 53276580 VPJKJDAFAWGVLQ-UHFFFAOYSA-N 338.370 4.459 30 1 EIEF C=CCCCCC[C@@]1(c2cccc(Cl)c2)NC(=O)N(CC=C)C1=O 84690491 RBOUUQKFYLWGGB-IBGZPJMESA-N 346.858 4.410 30 1 EIEF C[C@]12CC[C@@H]3[C@H](C=CC4=CC(=O)C=C[C@]43C)[C@H]1CC[C@@]21CCC(=O)O1 253634939 WSCJRPPRHYHIFU-NDDOAYCYSA-N 338.447 4.146 30 1 EIEF CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2c(C)cccc21 473108502 MLIKQJQPDIUPFT-SAPNQHFASA-N 340.467 4.131 30 1 EIEF N#Cc1ncc(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)s1 587022267 PJAKMSIONDJUCZ-UHFFFAOYSA-N 328.706 4.230 30 1 EIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(OC(F)(F)F)cc2[nH]1 587192338 YZWUAAXSCLSLOX-JTQLQIEISA-N 347.296 4.473 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(F)cncc1Br 587917572 MDGJBRKFAGVDRY-UHFFFAOYSA-N 340.579 4.045 30 1 EIEF COC(=O)c1cc2cc(C#Cc3cc(Cl)ccc3OC)sc2[nH]1 587920390 GTBGTSSZEBXBIX-UHFFFAOYSA-N 345.807 4.078 30 1 EIEF C[C@H]1C[C@H]2C[C@@H](C)[C@H]3CC[C@](C)(NC=O)[C@@H]4CC[C@H]([C@H]2[C@@H]34)[C@@]1(C)C#N 2356333210 ONXNDTVZDXSXMX-FOXDZRQKSA-N 342.527 4.385 30 1 EIEF C=CCN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1 22924814 IKFDBDJFYBCATB-UHFFFAOYSA-N 327.299 4.120 30 1 EIEF C[C@@]1([C@H](O)C#CC(F)(F)F)CC[C@H]2c3ccc(O)cc3CC[C@@H]2C1 40449230 GCEHLIQGBSTENM-BNEJOLLZSA-N 338.369 4.155 30 1 EIEF CCCCCCCCCC(C)(C)CC(=O)N[C@H]1CCCCNC1=O 44406419 GTLMTOKNKHISJM-KRWDZBQOSA-N 338.536 4.328 30 1 EIEF COc1ccc2/c(=N\N=C\c3cccc(Cl)c3)cc(C)[nH]c2c1 45168342 ZNAJVYQFRUPEQC-RGVLZGJSSA-N 325.799 4.073 30 1 EIEF N#CCCCSC1=NC(c2ccc(N)cc2)=C[C@H](c2ccccc2)N1 103207010 HDSBBOPTTZNNJT-GOSISDBHSA-N 348.475 4.347 30 1 EIEF O=C1N[C@H](c2ccnc(C#Cc3ccccc3)c2)[C@@H](c2ccccc2)O1 139919191 UCKNUQDRESEENB-NHCUHLMSSA-N 340.382 4.004 30 1 EIEF CC=C(C)C1=C(C)C(=O)C(C)=C[C@]1(C)c1oc(OC)c(C)c(=O)c1C 2356487643 HFGCLKZQMCMGOT-NRFANRHFSA-N 342.435 4.335 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(=O)CC(C)C)C[C@H]12 2356503914 YDKFFCLOGJQHFQ-KZNAEPCWSA-N 332.440 4.119 30 1 EIEF COc1ccc2[nH]c(C)c/c(=N/N=C/c3ccccc3Cl)c2c1 45188201 DQDASCRIUGTYJL-RGVLZGJSSA-N 325.799 4.073 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C(=O)OC)CC/C=C(\C)CC[C@@H]12 45290186 APOQWKMQOYCBGK-RPRNLCBVSA-N 344.451 4.430 30 1 EIEF CCC/C(=N\c1ccccc1)C1=C(O)[C@@H](C(=O)OC)C(C)(C)CC1=O 101510729 FKVZKFZYGMBTRE-JPOGYNCRSA-N 343.423 4.160 30 1 EIEF CC(C)(S)C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610436 CFTRMPJZHKTNTC-HNAYVOBHSA-N 344.432 4.211 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(cnn2CCC#N)c1 587909130 QVPPUPKKMGLFGB-UHFFFAOYSA-N 335.794 4.012 30 1 EIEF COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(C)cc2)ccc1O 653701726 VXALTXDOWJREFA-MZIOZFBKSA-N 336.387 4.447 30 1 EIEF C[C@H]1OC(=O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@]54C)[C@H]2CC[C@H]13 1857536601 TYCYEAVFQIHORZ-UGEYDYOYSA-N 328.452 4.060 30 1 EIEF C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CCC=C(COC(=O)CCC)[C@H]2C1 2356568945 QMFZWTGKTJJOCF-MDYRTPRTSA-N 334.456 4.202 30 1 EIEF CC(=O)Nc1cc(/N=C/c2ccc(O)cc2O)c(Cl)cc1Cl 13126598 FHOUBXSESZDGTK-CNHKJKLMSA-N 339.178 4.114 30 1 EIEF CCCCCCCCc1ccc(CNCCCP(=O)(O)O)cc1 36178297 HXDPHSXYLHIVSE-UHFFFAOYSA-N 341.432 4.247 30 1 EIEF N#Cc1cc2[nH]c(-c3n[nH]c4c(F)cccc34)nc2cc1C(F)(F)F 587175780 BAJQYJQPYTUHPT-UHFFFAOYSA-N 345.259 4.136 30 1 EIEF N#Cc1ccc2c(C(=O)c3cccc(OC(F)(F)F)c3)coc2c1 587278274 MGHXBINIKPOSTB-UHFFFAOYSA-N 331.249 4.434 30 1 EIEF C=CCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C=O 587902068 ICSLYPYFNLPXPF-UHFFFAOYSA-N 326.779 4.126 30 1 EIEF CCCCCC/C=C/c1ccc([C@H]2CCN(C(C)=O)[C@@H]2CO)cc1 1857557197 SDKNLXUTEMIAES-OBDVNYBASA-N 329.484 4.367 30 1 EIEF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@H]3C(=O)C[C@]12C 2356716285 INESPPDNHLGBPH-CXFZNXBCSA-N 342.479 4.149 30 1 EIEF CCCCCCCCCCCC[C@@H](OC(C)=O)C1=CC(=O)O[C@H]1O 14089543 QDXHMXIOLIYZHD-IEBWSBKVSA-N 340.460 4.031 30 1 EIEF C/C(=C/C(=O)O)CC[C@@H]1[C@H](C=O)CC[C@@H]2C(C)(C)C(=O)CC[C@]21C 14499796 IIXVPQNKGDRLOT-SQRUXEGVSA-N 334.456 4.034 30 1 EIEF COc1c(C(C)C)cc2c(c1O)C=C1C=CC(=O)C(C)(C)[C@H]1CC2=O 14721139 PSPGMFKSYHIFDO-INIZCTEOSA-N 340.419 4.275 30 1 EIEF biogenic CCC(Nc1cccc(O)c1)=C1C(=O)CC(c2ccccc2)CC1=O 169343847 DBGYPTNKXVHIIX-UHFFFAOYSA-N 335.403 4.184 30 1 EIEF COc1ccccc1NC(C)=C1C(=O)CC(c2cccc(C)c2)CC1=O 169347534 KZQVZIYIHNNWSR-UHFFFAOYSA-N 349.430 4.405 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](CC(C)(C)C#N)N1 587732365 LJKJDCVNBSGNPP-YMTOWFKASA-N 325.225 4.103 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2sc(C(=O)O)nc2c1 587921083 RKVIVBCJUWSYMM-UHFFFAOYSA-N 343.791 4.056 30 1 EIEF O/N=C1/c2ccccc2O[C@H](c2ccc(Cl)cc2)[C@H]1n1ccnc1 1772594394 ZDHCCQYIVPQJLM-GFJATJHQSA-N 339.782 4.090 30 1 EIEF O=C1C=C(c2n[nH]nc2-c2ccccc2)C[C@@H](c2ccc(F)cc2)C1 61921132 KDANNNZZQLGRKM-OAHLLOKOSA-N 333.366 4.141 30 3 EIEF C=CCN1CCC(Nc2nc3ccccc3n2Cc2ccccc2)CC1 29569562 TZQWVIKAKADWIZ-UHFFFAOYSA-N 346.478 4.147 30 1 EIEF Cc1ccc(/C(=N/O)NCC(C)C)c(Oc2ccc(Cl)cc2)n1 72102863 ITCPVXNQHYXWPJ-UHFFFAOYSA-N 333.819 4.217 30 1 EIEF C[C@@H]1CC(=O)C([C@H]2C3=C(C[C@@H](C)CC3=O)Oc3ccccc32)=C(O)C1 101200649 GQTMLZPUUQYDFV-ZKTNFTSUSA-N 338.403 4.227 30 1 EIEF C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32CN1C 255259862 PSOQPSXOOXHHBU-POJZBZBFSA-N 325.496 4.225 30 1 EIEF CCCC/C=C/C(=O)c1c(CO)oc2cc(Br)cnc12 587273745 OTQMYAKRACWCFB-AATRIKPKSA-N 338.201 4.012 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@](C[C@H](C)C#N)(c1ccccc1F)O2 587384632 GORNWUZZNFZDKM-RNODOKPDSA-N 338.382 4.127 30 1 EIEF C=C[C@]1(C)C[C@H](OC(=O)C(C)=CC)[C@H](C(=C)C(=O)O)C[C@H]1C(=C)C 2356453489 ZYYGYFSSHRZSCL-OGNFBWPZSA-N 332.440 4.300 30 1 EIEF COC(=O)C1=CC[C@H](C(C)=CCC=C(C)C)[C@@H]1[C@@H]1C(=O)C=C[C@H]1C 2356729915 RQRBUFOWUWHSOT-YKCBXCCJSA-N 328.452 4.416 30 1 EIEF CC(C)Sc1sc(C(=O)O)c(-c2cccc(C#N)c2)c1C#N 169329750 YCOIEWVJGZZCHE-UHFFFAOYSA-N 328.418 4.357 30 1 EIEF CSc1nsc(SC)c1C(=O)c1coc2cc(C#N)ccc12 587279946 VPVOKEQKQWQHFL-UHFFFAOYSA-N 346.458 4.436 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(CCC#N)c3ccccc13)O2 587391553 SDOBNNVDVXGHSI-FQEVSTJZSA-N 345.402 4.152 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](CC(C)(C)C#N)N1 587733587 OUUQSBHYLDGVAH-CABZTGNLSA-N 325.225 4.103 30 1 EIEF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(C)c1ccc(C#N)c(S)n1 963241641 NCVBBELMTRYZIQ-XOBRGWDASA-N 337.492 4.162 30 1 EIEF CCCCC[C@@H](O)C=C[C@@H]1CC(=O)C=C1CCCCCCC(=O)O 2356525174 VJLFMTYQUQTBEA-QZTJIDSGSA-N 336.472 4.424 30 1 EIEF CC(C)(C)N/C(=N\c1nccs1)Nc1cccc2cnccc12 26149772 SCGZAUANSFOUHP-UHFFFAOYSA-N 325.441 4.179 30 1 EIEF CCCCNC(=O)Oc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N 33855456 PXCRAZNBLJROGB-UHFFFAOYSA-N 346.601 4.279 30 1 EIEF O=C(/C=C/c1cccc(Cl)c1)c1c(O)c2ccccc2oc1=O 103212176 IJLGRLNFKFWHFF-CMDGGOBGSA-N 326.735 4.048 30 1 EIEF C=C1C(=O)O[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C(=O)OC)[C@@H]2CC[C@@H]1C3 238755603 HMLVYNFQOGMJBN-NHQKPONWSA-N 346.467 4.034 30 1 EIEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@@H]1[C@H]1C[C@@H]1[C@@]21CCC(=O)O1 261125007 KAVBXXNJZQGZIT-FBTBGVMPSA-N 340.463 4.060 30 1 EIEF Cc1c(-c2nc3c(Cl)cc(C#N)cc3[nH]2)oc2c1[C@@H](O)CCC2 586905393 NNHKEIKVHMPWGY-LBPRGKRZSA-N 327.771 4.026 30 1 EIEF CCOc1ccc(C(=O)c2coc3cc(C#N)ccc23)cc1OCC 587279451 UVLUKJIJYLYZKF-UHFFFAOYSA-N 335.359 4.333 30 1 EIEF CCCc1c(O)ccc2c1O[C@H](c1c(F)ccc(C#N)c1F)CC2=O 587464794 ACSJJPXUFPFGKJ-INIZCTEOSA-N 343.329 4.201 30 1 EIEF CCCc1c(O)ccc2c1O[C@H](c1cc(F)cc(C#N)c1)CC2=O 587466280 KCGJPTPEKKAMRU-SFHVURJKSA-N 325.339 4.062 30 1 EIEF O=C1CSC(=N/N=C/c2ccc3ccc4cccc5ccc2c3c45)N1 1911575532 YTGXJKWFRJEHFE-UFFVCSGVSA-N 343.411 4.137 30 1 EIEF CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1 3972270 WDSPVCXWXOIFRA-HUVFLSCGSA-N 346.470 4.373 30 1 EIEF in-vivo C=C1CC[C@H]2CCC3=C(C2(C)C)[C@@](OC)(CC(C)=C[C@H](O)C1)OC3=O 13385192 PEIJBVSHZDEKRL-GCKMJXCFSA-N 346.467 4.056 30 1 EIEF biogenic C=C(CC)C(=O)c1ccc(OCCCC(=O)O)c(Cl)c1Cl 26507304 GYPJBMWHFFVRKZ-UHFFFAOYSA-N 331.195 4.386 30 1 EIEF COc1ccc(/C=C/C(=O)c2cc3ccccc3cc2O)c(OC)c1 473248386 NNTUZINNVLQGJL-CSKARUKUSA-N 334.371 4.459 30 1 EIEF COC(=O)c1ccc(Cl)c(C#Cc2cc(Cl)ccc2OC)c1 587900747 QYCOYYRBJWNJBQ-UHFFFAOYSA-N 335.186 4.188 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCCC2=O)c(C)c1 587902209 NXTWDPNPQQMKDW-UHFFFAOYSA-N 339.822 4.184 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(OC2CCCC2)nc1 587908472 XGGYECJSHLZVGV-UHFFFAOYSA-N 327.811 4.465 30 1 EIEF COc1cc(C(=O)/C(C)=C/c2c[nH]c3ccc(F)cc23)cc(OC)n1 1857569533 YFNGWDROLQECHI-IZZDOVSWSA-N 340.354 4.005 30 1 EIEF CCCCCCCCCCCC[C@H](OC(C)=O)C1=CC(=O)O[C@@H]1O 14089541 QDXHMXIOLIYZHD-HKUYNNGSSA-N 340.460 4.031 30 1 EIEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(CCC)CCC)[C@H]3C[C@@H]12 27433931 LZRCVPYASUDCNW-WVXKDWSHSA-N 333.516 4.423 30 1 EIEF Cc1ccc(C#N)cc1-c1cc(C(F)(F)F)ccc1OCC(=O)O 71332590 ITXSYJKPQOUJKF-UHFFFAOYSA-N 335.281 4.016 30 1 EIEF C[C@H]1C[C@H](N/C(=N\O)c2cccnc2OCC(C)(C)C)CC(C)(C)C1 72184788 DKFUNSOAOXIVKS-GJZGRUSLSA-N 347.503 4.447 30 1 EIEF CCCCC[C@H](O)/C=C\[C@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)O 90427957 MYHXHCUNDDAEOZ-WPHCSQJLSA-N 334.456 4.056 30 1 EIEF CCCCCCCCNc1ccc(C(=S)NCCN(C)C)cc1 95557386 SEWRAVHUIHUVDU-UHFFFAOYSA-N 335.561 4.286 30 1 EIEF N#Cc1cc(-c2ccnc(Nc3ccccc3)n2)ccc1N1CCCC1 113822904 DDXXEUGRHPHUGC-UHFFFAOYSA-N 341.418 4.359 30 1 EIEF CCC/N=C(\CCc1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=O 169325443 QDOFJDGDRHPZMM-BSYVCWPDSA-N 347.462 4.306 30 1 EIEF C[C@H]1C2=C(C[C@@H](c3cccc4ccccc34)CC2=O)OC(=N)[C@@H]1C#N 169724138 XWUCDOJCQROEMT-HACGYAERSA-N 330.387 4.324 30 1 EIEF CC(=O)[C@H]1[C@H](C#N)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 254080470 VSBHRRMYCDQLJF-KBUSTJNMSA-N 341.495 4.265 30 1 EIEF CCc1cc2cc(/C(=N/O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1OC 254093782 RIEWJGMERBFNAY-AMAGMQTCSA-N 342.439 4.189 30 1 EIEF N#Cc1cc2nc(-c3ccc(Cl)nc3F)[nH]c2cc1C(F)(F)F 587177408 HYUXHWFNYZEKPA-UHFFFAOYSA-N 340.667 4.308 30 1 EIEF COc1cc2c3c(c1)O[C@]1(C[C@H](C)CC[C@H]1C(C)(C)S)[C@@H](C2)C3=O 587450449 GSQTZBJGXWWBBN-XGRCCOSOSA-N 346.492 4.326 30 1 EIEF N#Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587614648 UAZNOWVJZSVGCZ-QFBILLFUSA-N 349.367 4.028 30 1 EIEF CC(C)C[C@]1(CC#N)N[C@H](C)Cc2ccc(F)c(Br)c21 587735017 UKSIPJASHKPXAV-BZNIZROVSA-N 339.252 4.277 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](CN)OC(C)C)cc1 587905790 IAPNFJGIFRPJDS-FQEVSTJZSA-N 343.854 4.173 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c2cnccc12 587911023 FFHOVHJHOHNLKW-UHFFFAOYSA-N 338.750 4.205 30 1 EIEF CCc1nc2cc(OC)cc(C#Cc3cc(Cl)ccc3OC)c2o1 587911525 KBFFTLFEROANIV-UHFFFAOYSA-N 341.794 4.461 30 1 EIEF CCC1([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)COC1 963186046 FVXJWEIVPKGTRG-RTWAWAEBSA-N 332.447 4.277 30 1 EIEF C=C1C=C2[C@H](CCO)C[C@H]3[C@H](CCC[C@H]3CO)[C@]2(C)[C@H]2[C@H]1C2(C)C 2356420914 RNFZOCGIKSGVAV-UAVSGHNMSA-N 330.512 4.188 30 1 EIEF O=C(O)CCCC#CC#CC=CCCCCC#CC=CBr 2356457922 FBQBLKRYQBDOAU-UHFFFAOYSA-N 347.252 4.277 30 1 EIEF N#Cc1cnc(NC(=O)OCc2ccc(Cl)c(Cl)c2)s1 13588553 QONJHDFCZPOQPE-UHFFFAOYSA-N 328.180 4.070 30 1 EIEF C=C(C)[C@H]1CC[C@]23C=C(CO)[C@H](CC[C@H]2[C@]1(C)CCC(=O)OC)C3 14508967 GIIJNOYZQLEMIA-UVRZSJBRSA-N 332.484 4.267 30 1 EIEF biogenic,in-vitro CCCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O 71756294 SJVWVCVZWMJXOK-QTFJERDPSA-N 334.456 4.367 30 1 EIEF in-vitro C=CCCCCCCCCCC[C@@H](O)C[C@@H](O)CCOC(C)=O 238760698 HWBSDHZNKUPJQQ-MOPGFXCFSA-N 328.493 4.139 30 1 EIEF C#CCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587522339 LCHCZKBLIQEYER-NRFANRHFSA-N 332.399 4.284 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(CO[C@@H]2CCOC2)c1 587904191 DYXGWSDLZIETQP-LJQANCHMSA-N 342.822 4.054 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)C(C)C)cc1 587906617 NXAWGDRAPSUATL-UHFFFAOYSA-N 327.811 4.343 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc([C@H]2CCCN2)cc1F 587916628 PLUHPYLMOGSYDW-GOSISDBHSA-N 329.802 4.312 30 1 EIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccncc1 963191603 HCDFJGRTDXVRFZ-YADHBBJMSA-N 325.415 4.294 30 1 EIEF C=C1CC[C@H](OC(=O)C(C)=CC)[C@@]2(C)CC[C@@H](C(=C)C(=O)OC)C[C@@H]12 2356504844 HFXJNUBTMKHGTC-WKRCXCSHSA-N 346.467 4.366 30 1 EIEF CC(C)=CCOc1cc(O)c(C(=O)C=Cc2ccc(O)cc2)c(O)c1 2356596154 BILMOTALDYGIKT-UHFFFAOYSA-N 340.375 4.045 30 1 EIEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@]1(CO1)C3 45373778 GHLZBTHHXWBBGL-USANHHIESA-N 332.484 4.341 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)OC(C)(C)C)nc1 587908142 MHRNGUMWCIBQOJ-UHFFFAOYSA-N 343.810 4.099 30 1 EIEF O=C(Nc1ccccc1)[C@@H](CSCCS)Cc1ccccc1 27647574 RFYRXGBJZARAJB-MRXNPFEDSA-N 331.506 4.147 30 1 EIEF C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)C2c1cccc(F)c1 103276393 PLOICHMMXKJRSW-VXGBXAGGSA-N 339.410 4.019 30 1 EIEF C=C1C(=O)O[C@H]2C=C(C)CCC=C(C(=O)OC)CCC=C(C)CC[C@@H]12 253676186 APOQWKMQOYCBGK-OALUTQOASA-N 344.451 4.430 30 1 EIEF C#CCC1(c2nc3c(F)cnc(Br)c3[nH]2)CCCCC1 586877519 BLIMEYFDYFAVOC-UHFFFAOYSA-N 336.208 4.085 30 1 EIEF N#Cc1ccc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c2c1 587017677 ONIGQYHQXOCNDZ-UHFFFAOYSA-N 337.795 4.273 30 1 EIEF C=C(C)[C@@H]1C[C@H](C(C)=O)[C@@H](O)[C@H]1c1c(O)cc(CCCCC)cc1O 2356448310 YNKVBFQBHSCXGQ-VXIWKAIFSA-N 346.467 4.076 30 1 EIEF C=C1C[C@]23COC(=O)C2=CCC[C@@H]3[C@]2(C)C[C@H](c3ccoc3)OC=C12 2356569264 VYARHBKVZXWZEZ-UKAVVXHISA-N 338.403 4.471 30 1 EIEF CC1=CCC[C@]2(C)O[C@]2(C)CCC(C)=C[C@H]2OCC(CO)=C2CC1 2356800608 QDZNHBNGWVAJGD-QHAWAJNXSA-N 332.484 4.469 30 1 EIEF C=C(C(=O)OC)[C@@H]1CC[C@]2(C)O[C@@H]2CCC(C)=CCC[C@@]2(C)O[C@@H]2C1 2356858619 TVVNXCQSQGSPEY-VLFNSIGCSA-N 348.483 4.337 30 1 EIEF CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(O)cc2)cc1 13589540 SLGQZWUZGGJFQV-UHFFFAOYSA-N 328.481 4.265 30 1 EIEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC1=CC(=O)OC1 14486536 MHAKMDGRIRPMBD-ZCLUNYJNSA-N 346.467 4.202 30 1 EIEF biogenic CC/C=C\C/C=C\C[C@@H]1O[C@H]1[C@@H](O)/C=C\C/C=C\CCCC(=O)OC 15163422 TZZBJXZCAVSJCY-XMRHUZDPSA-N 348.483 4.263 30 1 EIEF CC(C)(F)[C@@H]1COc2ccc([N+](=O)[O-])cc2[C@@H]1C#Cc1ccccc1 29127703 YLVFPPLAVDFKKO-FUHWJXTLSA-N 339.366 4.487 30 1 EIEF Cc1cccc(Oc2nc(C)ccc2/C(=N/O)NCC(C)(C)C)c1 72141513 ZSQVBDJYVNPSKD-UHFFFAOYSA-N 327.428 4.262 30 1 EIEF CC(C)=CC[C@H]1C(=O)C(C(=O)C(C)C)=C(O)C2=C1OC(C)(C)C=C2 238744787 OZOBTTQQRGYNPA-ZDUSSCGKSA-N 330.424 4.198 30 1 EIEF CCOc1ccc(C#Cc2ccc([C@H](C)NC(=O)[C@@H]3C[C@H]3C)cc2)cc1 261182019 WHTBJKTZXSQRDF-HYFFOGBASA-N 347.458 4.318 30 1 EIEF FC(F)(F)Oc1cccc2[nH]c(C=NOCc3ccccc3)nc12 587189681 DWOIXBDXEUWAFT-UHFFFAOYSA-N 335.285 4.012 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)CCC[C@H](C)[C@H](OC(=O)C(C)=CC)C[C@H]12 2356504562 WNOPIGGJCNNHEO-DZOHQFGASA-N 332.440 4.119 30 1 EIEF C#CCN(C)[C@H](C)Cc1cccc(OC(=O)N(C)CCCCCC)c1 13492349 YNBUJXJHKVCTQX-GOSISDBHSA-N 344.499 4.194 30 1 EIEF C=CCn1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2ccccc21 587429364 BKARXFVBNPAJOK-OPAMFIHVSA-N 345.398 4.325 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(Oc2ncccn2)c1 587905280 OLRPOSXONVSFTO-UHFFFAOYSA-N 336.778 4.331 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c2c1CCNC2 587910223 PLZACFDZRUWHCM-UHFFFAOYSA-N 332.230 4.048 30 1 EIEF CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(F)cc2)C[C@@H]1c1ccccc1 33756732 QWIIFQFGVSOWJH-QUCCMNQESA-N 338.378 4.145 30 1 EIEF CCN(CC)C1CSC(C#N)(c2ccc(Cl)cc2)SC1 103169080 VDJRWHXCIBPQPN-UHFFFAOYSA-N 326.918 4.207 30 1 EIEF CCCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/CCCCCC(=O)O 1779851149 TZKIWMKYQIJOKA-IWSLWXFRSA-N 337.460 4.464 30 1 EIEF CC(C)Oc1ccccc1C/N=C(\S)c1ccc2cnccc2n1 25999017 AHFWEJMDNGPXGO-UHFFFAOYSA-N 337.448 4.294 30 1 EIEF C=CC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1 28762880 BWMNJERHCXLIJT-UHFFFAOYSA-N 337.463 4.044 30 1 EIEF Nc1ccccc1C#C/C=C\C#Cc1ccccc1OC(F)(F)F 40880762 CKTZYCPUGFAICQ-UPHRSURJSA-N 327.305 4.127 30 1 EIEF COc1ccc([C@@H]2CC(=O)C(/C=N/Cc3ccccc3)=C(O)C2)cc1 103540316 QENKGELGBHLNNH-NIZGNDASSA-N 335.403 4.225 30 1 EIEF CC[C@@]12C=C[C@@H](O1)[C@H](C(=O)c1ccccc1)[C@H]2c1ccc(C#N)cc1 299845097 LJFJLKGIGRLQPI-DYQZNNLLSA-N 329.399 4.258 30 1 EIEF N#Cc1cc2nc(-c3ccc(O)cc3Cl)[nH]c2cc1C(F)(F)F 587053307 BXQLMHMSKIYDRF-UHFFFAOYSA-N 337.688 4.479 30 1 EIEF N#Cc1cc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c2cc1C#N 587074402 WXKPKSXSYZFZJQ-UHFFFAOYSA-N 332.794 4.234 30 1 EIEF Nc1c(F)c(F)cc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c1F 587136565 KPLGPZATSIYKLB-UHFFFAOYSA-N 349.209 4.387 30 1 EIEF COc1cc2c3c(c1)O[C@@H]([C@@](C)(CCC#N)c1ccccc1)[C@@H](C2)C3=O 587431031 XYWVJJVWVZZPMS-WTOYTKOKSA-N 347.414 4.073 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc([C@@H](N)C(F)(F)F)c1 587913066 VQBQHQVAVFDPRQ-MRXNPFEDSA-N 339.744 4.311 30 1 EIEF COc1ccc(Cl)cc1C#Cc1csc(-c2ccncc2)n1 587920231 AILJFCJNQBDIKA-UHFFFAOYSA-N 326.808 4.267 30 1 EIEF CC#CCCCCCCCc1nc2ccc(S(=O)(=O)CC)cc2[nH]1 587957345 XVPUZUUFYGNPJB-UHFFFAOYSA-N 346.496 4.263 30 1 EIEF O=C1Nc2ccc(F)cc2[C@](C#Cc2ccsc2)(C(F)(F)F)O1 6567504 GOIWYUHRYNMHRT-CQSZACIVSA-N 341.285 4.259 30 1 EIEF C=CCN(CC=C)c1nc(C)nc(C(=O)c2c(C)cc(C)cc2C)c1C 28369122 VDMHPPKJGFMUPB-UHFFFAOYSA-N 349.478 4.428 30 1 EIEF Cc1ccc(OCc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1 587565949 XWOUBTNOTGPHAB-UHFFFAOYSA-N 331.297 4.341 30 1 EIEF C=C1[C@@H]2CC[C@@H](C2)[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587817912 NPHCQRAABUADOK-GIKBXGENSA-N 336.248 4.304 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccccc1Oc1cccnn1 587902736 OLYFIULWYUVARV-UHFFFAOYSA-N 336.778 4.331 30 1 EIEF COc1ccc(Cl)cc1C#CCc1c(F)c(F)cc(F)c1F 587914956 GKULBFONUCIYFN-UHFFFAOYSA-N 328.692 4.499 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc(C(F)(F)F)c(F)c1 587915272 ULIMPOIZPGWZDL-UHFFFAOYSA-N 329.680 4.301 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(CNC2CC2)c1 587915331 KZJOPKJBYDQJMX-UHFFFAOYSA-N 329.802 4.140 30 1 EIEF COc1ccc(/C=C(\C)C(=O)c2cc(C=O)nc3ccccc23)cc1O 1857572690 PXJZPOXFYOKJLQ-UKTHLTGXSA-N 347.370 4.048 30 1 EIEF C=C(CN1CCC(Cc2ccccc2)CC1)C(=O)c1ccc(OC)cc1 29045791 UQILZUNDEHUPRM-UHFFFAOYSA-N 349.474 4.389 30 1 EIEF COc1ccc(/C=C/C(=O)c2cc3ccccc3cc2O)cc1OC 473248962 REKLDSXPEITRNU-VQHVLOKHSA-N 334.371 4.459 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(CO[C@H]2CCOC2)c1 587904189 DYXGWSDLZIETQP-IBGZPJMESA-N 342.822 4.054 30 1 EIEF COc1cccc(-c2sc3ccc(OC)cc3c2C#CCCO)c1 36388672 ZDKKMZHRVYNPNE-UHFFFAOYSA-N 338.428 4.319 30 3 EIEF COc1ccccc1-c1cnc2c(c1)[C@H](O)c1cccc(C#N)c1C=C2 45257504 QBQJNPOXWAOMSV-JOCHJYFZSA-N 340.382 4.194 30 1 EIEF CCCCC/C=C\C=C1\C(=O)C[C@@H](O)[C@H]1C/C=C\CCCC(=O)O 90427426 QUGBPWLPAUHDTI-GYLTVPKHSA-N 334.456 4.200 30 1 EIEF in-man CC1=NC(C)=C(C(=O)OC(C)(C)C)[C@@](C)(c2ccc(F)cc2)[C@@H]1C#N 169724005 MOBKRQOAAVLHRL-UZLBHIALSA-N 342.414 4.313 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1N1CCCC1 587916729 PRMZQOKWSUWFSV-UHFFFAOYSA-N 329.802 4.488 30 1 EIEF CCCc1ccc(/N=C2\S/C(=C\c3ccncc3)C(=O)N2C)cc1 1772593036 AIVZOPZVIDGDFB-MIZVFFBBSA-N 337.448 4.268 30 1 EIEF C=C1CC[C@H](C)[C@](C)(CCC2=CCOC2=O)CC=CC=C1C(=O)OC 2356701094 UAYXKLJOJBUGGL-KKSFZXQISA-N 344.451 4.288 30 1 EIEF CC(C)C#C[C@]1(C(F)(F)F)NC(=O)Nc2ccc(F)c(Cl)c21 5962452 CBCBHUXKGGPUMX-ZDUSSCGKSA-N 334.700 4.031 30 1 EIEF C=C(C)[C@@H]1Cc2c(cc(OC)c3c2O[C@H](c2ccccc2)CC3=O)O1 15151181 ILWIXDUFMCFWAS-IRXDYDNUSA-N 336.387 4.281 30 1 EIEF biogenic C=C1[C@H](O)CC(=C/C=C/C/C(C)=C/[C@@H](C)CCCC(C)(C)O)C[C@H]1O 40847536 GCBOTYIYQPSXPF-NIMNIQMXSA-N 348.527 4.455 30 1 EIEF O=C(CC12C[C@@H]3C[C@@H](C1)CC(c1ccc4c(c1)CCCC4)(C3)C2)NO 101666184 WTWCSSPPNBQALH-TUKZGULFSA-N 339.479 4.299 30 1 EIEF C=C1CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(NC)=CC1=O 102043779 UJEADRZETTVUFO-QWIYEXKTSA-N 341.495 4.357 30 1 EIEF CC[C@@H](C)Oc1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cc1 142367625 DUEBOTQDXIWTBC-QZTJIDSGSA-N 349.474 4.331 30 1 EIEF Cc1cccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587875111 OLWQXJMDTJAFLZ-UHFFFAOYSA-N 346.257 4.207 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(Cl)ncc2c1 587908568 BJOWYZHXFZIOBE-UHFFFAOYSA-N 329.186 4.345 30 1 EIEF C=CCOc1cc2c(cc1OC)[C@@H](C)[C@@H](c1ccc3c(c1)OCO3)O2 2356338003 KBAIKNVJCMHWGU-ODXCJYRJSA-N 340.375 4.226 30 1 EIEF O=C(O)CCCC#CC#CCCCCC=CC#CC=CBr 2356626048 ILLQTNBLZVKTRJ-UHFFFAOYSA-N 347.252 4.277 30 1 EIEF CCCCCCCC[C@@H](O)/C=C/[C@H]1CCC[C@](O)(CC(=O)O)C1 36189819 QNEJTGRWGKHBSE-KPICIDSGSA-N 326.477 4.050 30 1 EIEF Cc1ccc(Oc2ccc(/C(=N/O)NC3CCCC3)cn2)c(C)c1 72182943 OJUJATYEVTYIRR-UHFFFAOYSA-N 325.412 4.159 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(N)cccc1Br 587901889 YPOKHAPOERUQSX-UHFFFAOYSA-N 336.616 4.093 30 1 EIEF CCn1c(C)nc2cc(C#N)cc(C#Cc3cc(Cl)ccc3OC)c21 587911680 MMHBTMNAEIJRTJ-UHFFFAOYSA-N 349.821 4.298 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cc(Cl)c1F 587915725 TXRGTVHZXTVILS-UHFFFAOYSA-N 340.137 4.449 30 1 EIEF COc1cccc(-c2csc(N/N=C3\CC(=O)c4ccccc43)n2)c1 1772626642 LJLXZXRTUYTZIS-LTGZKZEYSA-N 349.415 4.221 30 1 EIEF C#CCN[C@@H]1CCc2c(OCCCOc3ccc(CC)cc3)cccc21 1857635222 FJXPLEZWLPEXNQ-JOCHJYFZSA-N 349.474 4.307 30 1 EIEF C=C[C@]1(C)C=C2CC[C@H]3[C@@](C)(C(=O)OC)[C@@H](O)CC[C@]3(C)[C@H]2CC1 2356609720 LEXVEPPGXULBBX-GKPQQFFGSA-N 332.484 4.265 30 1 EIEF CCOc1ccc2c(N/N=C/c3ccc(OC)cc3)cc(C)nc2c1 29135156 SEOSEBZSTUFFAK-FYJGNVAPSA-N 335.407 4.397 30 1 EIEF CCCCCCCCc1ccc(OCC(=O)Cn2ccnc2)cc1 49766539 CGVPWFIJGMBNPP-UHFFFAOYSA-N 328.456 4.434 30 1 EIEF in-vivo O=C1C=CC2(C=C1)OC[C@@H](c1ccc(-c3cccc(Cl)c3)cc1)O2 96916471 XKJTVNUMPWXSFF-IBGZPJMESA-N 338.790 4.486 30 1 EIEF CCCCCCCCCCC/C=C\C[C@H](COC[C@H](O)CO)OC 201485891 VFDINTHTYMZZND-MTUGKXTKSA-N 344.536 4.238 30 1 EIEF CC(C)[C@H](CO)NCc1nc(C#CCCC2CCCCC2)ccc1F 204419745 QEZXPLYVPLHPAR-NRFANRHFSA-N 346.490 4.039 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)nc1F 587918004 YMLPUXXOXDJGOI-UHFFFAOYSA-N 340.579 4.045 30 1 EIEF CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C#N 5103729 MIYJXPUOXINHAB-YHVBFONYSA-N 329.484 4.099 30 3 EIEF CCCCCCCC/C=C\CCCCCC[C@](N)(CO)C(=O)O 53226640 QWQYWQZQSZRDQI-VJIACCKLSA-N 327.509 4.408 30 1 EIEF in-man CC(C)(C)c1ccc(O)c(/C(O)=C/C(=O)c2ccc(C(=O)O)cc2)c1 102256253 YKTBCPCLYMMTTQ-WQRHYEAKSA-N 340.375 4.170 30 1 EIEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1Cc1cn(CCC#N)nc12 253637804 DNLVYIGJMAWARZ-DYQZNNLLSA-N 347.462 4.072 30 1 EIEF Cc1cc2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2cc1[N+](=O)[O-] 586902852 HJUZVFJHUWKZQS-UHFFFAOYSA-N 343.342 4.439 30 1 EIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587189909 GJEIYSQRFAGPFQ-ZETCQYMHSA-N 335.260 4.131 30 1 EIEF N#C[C@@H]1c2ccccc2C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587508356 UYJWZVPKXDRVJH-KNQAVFIVSA-N 329.399 4.133 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Cn2ccnc2C)cc1 587905895 MALUBBOQGALUNF-UHFFFAOYSA-N 336.822 4.302 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CN(C(C)C)C2=O 587907819 PZLWMVJSIFCIED-UHFFFAOYSA-N 339.822 4.113 30 1 EIEF Clc1cc(Br)c2[nH]c(C#Cc3ccccc3)nc2c1 587953620 NTOORGMVQUUFFX-UHFFFAOYSA-N 331.600 4.379 30 1 EIEF CCN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 1772574013 WZCUZHMZOLSHJA-OAQYLSRUSA-N 338.426 4.203 30 1 EIEF N#Cc1cc(C(=O)Nc2ccccc2)cc(C(=O)Nc2ccccc2)c1 1857587439 KRRVTSBBFAOGTL-UHFFFAOYSA-N 341.370 4.063 30 1 EIEF C=C[C@]1(C)C[C@H](OC(=O)C(C)=CC)[C@@H](C(=C)C(=O)O)C[C@H]1C(=C)C 2356453488 ZYYGYFSSHRZSCL-NHAYFPRASA-N 332.440 4.300 30 1 EIEF C=CCCCCCCCCCCCC(=O)C[C@@H](O)COC(C)=O 13327071 MSSXBCMVFDVFJB-LJQANCHMSA-N 326.477 4.347 30 1 EIEF endogenous,in-man C=C(C)[C@H](COC(=O)CC(C)C)c1c(OC)ccc2ccc(=O)oc12 31163791 CSGAUVGJICYHPH-HNNXBMFYSA-N 344.407 4.051 30 1 EIEF biogenic CCc1ccc(Oc2ncccc2/C(=N/O)N2CCCCCC2)cc1 72103591 ZXGLHWZXMGWRNN-QOCHGBHMSA-N 339.439 4.448 30 1 EIEF CC(C)CC(=O)O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1 84742555 IKDZFGHWUIYCTA-ZBJSNUHESA-N 335.407 4.030 30 1 EIEF C/C(=N\N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 95606158 LQOFLKGYBOYGQI-WDFCFSNPSA-N 330.516 4.261 30 1 EIEF C=C[C@@]1(C)CCC2=C(C1)[C@H](O)C[C@@H]1[C@](C)(C(=O)OC)CCC[C@@]21C 238756581 PYHBJCJOQMKMQF-GZSKETOLSA-N 332.484 4.410 30 1 EIEF CCCN1[C@H](C)Cc2ccccc2[C@]1(C)c1ccc(C#N)c(S)n1 963241625 NCVBBELMTRYZIQ-JLTOFOAXSA-N 337.492 4.162 30 1 EIEF C=CCSc1nsc(NC(=S)Nc2ccc(Cl)cc2)n1 1857541934 COWMFJYERXEWEQ-UHFFFAOYSA-N 342.902 4.279 30 1 EIEF COc1cc(OCC=C(C)C)c2ccc(=O)oc2c1C(=O)C=C(C)C 13360033 KMLONNDXWAQAPV-UHFFFAOYSA-N 342.391 4.296 30 1 EIEF biogenic CC(C)(C)N/C(=N/c1nccs1)Nc1ccnc2ccccc12 26153652 XNRNWAAAVFSMDI-UHFFFAOYSA-N 325.441 4.179 30 1 EIEF N#Cc1cccc2c1C=Cc1ncc(-c3ccccc3F)cc1[C@@H]2O 38883253 YXYUWEOFQBCCPC-OAQYLSRUSA-N 328.346 4.325 30 1 EIEF C=C(CO[C@@H]1C=C[C@H](c2ccccc2)O[C@H]1COC)c1ccccc1 66139163 UARLSMFJXIBYEQ-VSKRKVRLSA-N 336.431 4.428 30 1 EIEF C[C@]12C[C@H]3O[C@H]3C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1 136799210 XDGWFGIXONLAIR-RCCSBHPXSA-N 332.484 4.150 30 1 EIEF FC(F)C(F)(F)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587089022 HZTKGWLGNWCQEO-UHFFFAOYSA-N 336.594 4.472 30 1 EIEF CCCCCCCC[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1857649135 PRNSNLASFHTEHQ-SFHVURJKSA-N 337.414 4.195 30 1 EIEF CC(=O)/C(=C\c1ccccc1)Oc1ccccc1OC[C@@H](C)N(C)C 27870937 ODJQYJOMOXLDPQ-ZFMLPXDISA-N 339.435 4.024 30 1 EIEF COc1cccc(/C=C/C(=O)/C=C/C2=C(C)[C@@H](O)CCC2(C)C)c1 40872495 UOMASGWLMGGQBB-AXJGROCASA-N 326.436 4.331 30 1 EIEF CCCC/N=C1\C(=O)N(C)c2cccc3c(O)c4ccccc4c1c23 101758698 DLBGBJXPKUBMKV-QOCHGBHMSA-N 332.403 4.264 30 1 EIEF O=C(CCCCCCCC(=O)c1ccc(N2CCCCC2)cc1)NO 103208275 OLADSRUXHBDNSI-UHFFFAOYSA-N 346.471 4.096 30 1 EIEF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)C=Cc1ccccc12 587529336 NZPBIYWVAJUQSE-QFIPXVFZSA-N 330.383 4.022 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(NC2CCCC2)nc1 587907628 DSIRVUYIZPKTKC-UHFFFAOYSA-N 326.827 4.498 30 1 EIEF CNC1=CC(=O)C2=C(C1=O)[C@]1(C)CC[C@]3(C)C(C)=CCC[C@@H]3[C@]1(C)C2 2356794774 LKNPGRZKFSDVFZ-XGARDCMYSA-N 339.479 4.111 30 1 EIEF C/N=C(/N)Nc1ccc(OCc2ccccc2)c(-c2ccccc2)c1 28011168 LEEVDTULXZIWFE-UHFFFAOYSA-N 331.419 4.289 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc(Cl)cc1)O2 587379395 UOGIOFXOLSHDDD-GOSISDBHSA-N 326.783 4.005 30 1 EIEF N#C[C@@H](F)[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587503685 INYWMJCNIPZNIA-TZIWHRDSSA-N 335.378 4.288 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(C)cc(NC(C)=O)cc1C 587900528 MXDUONRSAYIEEM-UHFFFAOYSA-N 327.811 4.324 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(CN)cc1C(F)(F)F 587913803 IRDCRPZGKPMRDD-UHFFFAOYSA-N 339.744 4.226 30 1 EIEF CC1=CCC[C@]2(C)O[C@@]2(C)CCC(C)=C[C@H]2OCC(CO)=C2CC1 2356800606 QDZNHBNGWVAJGD-HKBOAZHASA-N 332.484 4.469 30 1 EIEF CCCCCCCC=CCCCC(O)=C1C(=O)[C@@H]2CCCN2C1=O 2356871442 YBCIKQLPBMXZOU-INIZCTEOSA-N 333.472 4.459 30 1 EIEF C=C1CC[C@H](C)[C@@](C)(CCC2=CCOC2=O)C/C=C\C=C/1C(=O)O 31168513 ONFWNHLCKGVKGW-PTVUHMQHSA-N 330.424 4.200 30 3 EIEF C[C@@H]1C=C[C@@H](C)N1/C(=N\O)c1cccnc1Oc1ccc(Cl)cc1 72102176 YIEHTZJDNHZTJV-UAQKDTLBSA-N 343.814 4.312 30 1 EIEF N#Cc1ccc(/C=N/Nc2c3c(nc4ccccc24)CCCC3)cc1 84689873 KIVXQOHGJSMIGS-OEAKJJBVSA-N 326.403 4.431 30 1 EIEF COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC=C1C=C(C(C)C)C(=O)C(O)=C12 136853583 LBDPSWHDTJZGEA-YCRPNKLZSA-N 344.451 4.279 30 1 EIEF COCC#Cc1cccnc1Oc1ccc(Nc2ccccn2)cc1 147820970 DLPJCNPCQOZYSG-UHFFFAOYSA-N 331.375 4.010 30 1 EIEF COC(=O)C[C@@]1(C)CC[C@@]2(O1)C(C)=CC(=O)[C@@H]1C(C)(C)CCC[C@@]12C 238762181 KUBAOQBRCXDAHO-AYWYSENESA-N 348.483 4.219 30 1 EIEF CON=C(c1ccon1)c1ccccc1COc1c(C)cccc1C 472820249 PBLOJXYTQADSNE-UHFFFAOYSA-N 336.391 4.269 30 1 EIEF C#CCC1(c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)CCCCC1 586877523 BORVWVQNLXKSQX-UHFFFAOYSA-N 342.752 4.202 30 1 EIEF C[C@]1(CCCC#N)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962629343 JSBIVDCDWRKCJK-GGAORHGYSA-N 345.490 4.343 30 1 EIEF C=CC[C@]1(C)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962962473 VUBADXSEPMPZRN-INIZCTEOSA-N 325.374 4.148 30 1 EIEF C=C(C=CN=C(Cl)Cl)CC[C@H](O)C(=C)CC[C@H](O)C(=C)C 2356532859 ZSIZXRJEOIETMM-GJZGRUSLSA-N 332.271 4.304 30 1 EIEF CC(=O)C1=C(C)N(C)C2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1F 5175887 PWJQVLDBRXSJEN-IBGZPJMESA-N 347.389 4.325 30 1 EIEF C=C(C)[C@H]1CCC(=C)[C@@H](CCC2=CCOC2=O)[C@]1(C)CCC(=O)O 238784611 RGTABDKCUIJTDL-MBOZVWFJSA-N 332.440 4.279 30 1 EIEF N#Cc1cc(Cl)c2[nH]c(-c3csc([C@@H]4CCCO4)n3)nc2c1 587015828 CCJBGIGANTVQAJ-LBPRGKRZSA-N 330.800 4.063 30 1 EIEF CCOc1ccc([C@@]2(C#N)c3c(F)cccc3C[C@H]3CCCN32)cc1 963108753 YKNJBDWSLZOQES-UTKZUKDTSA-N 336.410 4.012 30 1 EIEF CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C/C(=O)CCCC(=O)O 14497429 MLZJFLKEKVDNAZ-BEWISGCMSA-N 334.456 4.367 30 1 EIEF endogenous,in-man C=C(C)[C@H]1Cc2c(cc(OC)c3c2O[C@H](c2ccccc2)CC3=O)O1 15151178 ILWIXDUFMCFWAS-SJORKVTESA-N 336.387 4.281 30 1 EIEF biogenic COc1cccc(Nc2nc(N[C@@H](C)c3ccccc3)ncc2C#N)c1 40916397 AWFBHHWLICFNAK-AWEZNQCLSA-N 345.406 4.274 30 1 EIEF COc1cc2c(cc1OC)C(=O)/C(=C/C=C/c1ccc(N(C)C)cc1)C2 169310177 JFBGCZWCKLYHEB-OWRQJNCQSA-N 349.430 4.148 30 1 EIEF C=C[C@@](C)(CO)[C@@]1(C)CCN2CCc3c([nH]c4ccccc34)[C@@]2(C)C1 238776843 XJJPDDTUVCUION-FDFHNCONSA-N 338.495 4.226 30 1 EIEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)C[C@H](OC(=O)C=C(C)C)CC(=C)[C@@H]2C1 2356631066 OBNRKFRUUOSIDI-PDOICOKGSA-N 332.440 4.278 30 1 EIEF NC1(C#Cc2ccc3c(=O)c4ccccc4sc3c2)CCCCC1 61969065 SVBHMSCONHTYEU-UHFFFAOYSA-N 333.456 4.428 30 3 EIEF COC1=Cc2cc(OC)c(O)c3c(-c4ccccc4)ccc(c23)C1=O 14885769 BVIDEWFIIVXACV-UHFFFAOYSA-N 332.355 4.405 30 1 EIEF biogenic O=C(/C(=C/c1ccco1)C(=O)C(F)(F)F)c1ccc(Cl)cc1 84618630 QWFHPNNHULOHCL-WQLSENKSSA-N 328.673 4.331 30 1 EIEF N#Cc1cccc2nc(-c3ccnc(SCC(F)(F)F)c3)[nH]c12 587093678 PRYMGHYKKXPTMS-UHFFFAOYSA-N 334.326 4.151 30 1 EIEF C=CCc1cccc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c12 587165299 PDXXJRVBSSLVMH-UHFFFAOYSA-N 332.382 4.342 30 1 EIEF C#C[C@@H]1CCC[C@]2(C1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587818097 PQOVBCQRVNQBMA-XWCIJXRUSA-N 336.248 4.141 30 1 EIEF CC(=O)C=C[C@H]1C(C)=C[C@H](OC(=O)Cc2ccccc2)CC1(C)C 2356788743 CJVOWKUNSINKEI-OALUTQOASA-N 326.436 4.279 30 1 EIEF CCCOc1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)c(C)c1 113411440 ZKBPFBKMJZOUSD-SFHVURJKSA-N 349.474 4.251 30 1 EIEF N#Cc1cc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2cc1C(F)(F)F 586883793 DPWVNLPJXJAHFN-OUAUKWLOSA-N 345.324 4.092 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H](C)CC[C@H]1C(C)(C)S)O2 587412492 ZKLHMVVGBMQFPK-UTLVKMTRSA-N 333.497 4.426 30 1 EIEF CCCNc1cc(OC)c(C#Cc2cc(Cl)ccc2OC)cc1N 587900844 RIIBKHKIGXKWMO-UHFFFAOYSA-N 344.842 4.161 30 1 EIEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](C)(Cc2ccc(C#N)cc2)N1 962946200 KPQJVAKJMITXLV-JTSKRJEESA-N 329.447 4.422 30 1 EIEF C#Cc1cccc(Nc2ncnc3ccc(-c4ccc(CO)o4)cc23)c1 1772624011 LENSWVKHQHNNSD-UHFFFAOYSA-N 341.370 4.107 30 1 EIEF CCCCCCC[C@H](O)C=CC(C)=C[C@@H]1[C@H](O)C(=O)C=C2C=CC[C@@H]21 2356382492 COBSXLQCUDCOES-XWUOBKMESA-N 344.495 4.273 30 1 EIEF N#Cc1cc(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)ccc1N 587249127 JDFMAIFWGMZKLG-UHFFFAOYSA-N 326.359 4.476 30 1 EIEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587881072 LRBANBDANJYJDN-UHFFFAOYSA-N 346.257 4.321 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(O)ccc1C(F)(F)F 587913814 JCHCGFYSVLYOJN-UHFFFAOYSA-N 326.701 4.473 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(=O)CC(C)C)CC=C(C)CC[C@H]12 2356637366 QOVQVIASNOEVOH-KZNAEPCWSA-N 332.440 4.119 30 1 EIEF C=CCNc1nc(NCCOC)c2sc(-c3ccccc3)cc2n1 61907052 VRIKSZAQJMZUBW-UHFFFAOYSA-N 340.452 4.015 30 3 EIEF C[C@]1(/C(O)=N/C2CCCCCC2)CCC(=O)N1Cc1cccs1 427055 WOGBCOGOLTWGDE-GOSISDBHSA-N 334.485 4.309 30 1 EIEF CCCCCCCC(=O)Nc1cccnc1C(=O)Nc1nccs1 14965665 OMZPJYPOZOMBFT-UHFFFAOYSA-N 346.456 4.089 30 1 EIEF N/C(=N\c1nc(-c2c[nH]c3ccccc23)cs1)NCc1ccccc1 27633683 IJSADSNCBAXOIH-UHFFFAOYSA-N 347.447 4.027 30 1 EIEF CC(=O)Nc1ccc(O)c(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1 58568336 AFTMDJNWIPBLAA-XBXARRHUSA-N 349.308 4.266 30 1 EIEF N#Cc1cc(Cl)c2nc(C(=O)Cc3ccc(Cl)cc3)[nH]c2c1 587072725 VOJKVBSPMVANSS-UHFFFAOYSA-N 330.174 4.167 30 1 EIEF C=CCc1cccc2[nH]c(-c3ccc(F)c(Br)n3)nc12 587155488 MJEMGJYASBBFLZ-UHFFFAOYSA-N 332.176 4.255 30 1 EIEF COc1cccc([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587507062 RASKTCJRTBZVGM-QFIPXVFZSA-N 347.414 4.348 30 1 EIEF CCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1[N+](=O)[O-] 587902169 MSYZQGDXMYVBQM-UHFFFAOYSA-N 331.755 4.055 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cc2ccoc12 587911267 BQYXZKLHYGMZNZ-UHFFFAOYSA-N 326.735 4.193 30 1 EIEF Cc1c([C@H]2c3c(F)cccc3C[C@H]3CCCN23)c2ccccn2c1C#N 963103723 NYPJYWRJGWIPMQ-ZHRRBRCNSA-N 345.421 4.368 30 1 EIEF O/N=C(\Cc1ccccc1)c1cc(-c2ccc(O)c(F)c2)ccc1O 1857764354 YXPLKBOPQHEOFJ-RELWKKBWSA-N 337.350 4.325 30 1 EIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=CC(=O)C=C(NC)C1=O 2356503896 XPUIUJFWMLQCPG-PYYHNFOQSA-N 341.495 4.357 30 1 EIEF O=C1/C(=N\c2cccc(O)c2)C(N2CCCCC2)=C(O)c2ccccc21 13483040 OSBOEEGXPMPJJY-PYCFMQQDSA-N 348.402 4.074 30 1 EIEF CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1C2 14255108 MCAQWHWWQNEHOE-CTNGQTDRSA-N 344.499 4.263 30 1 EIEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12 139038846 HXMMJGIMTCOROX-ZWYGKDPNSA-N 330.424 4.039 30 1 EIEF CC1(C)C(=O)CC[C@@H]2C1=CC(=O)[C@@H]1[C@@]2(C)CC[C@]2(C)CC(=O)C[C@@]12C 255230701 LYFURVYQFSRRIZ-JSMGBVNZSA-N 342.479 4.293 30 1 EIEF N#Cc1cc2nc(-c3cnc(Cl)s3)[nH]c2cc1C(F)(F)F 587022924 FMGOWXISMGLSBU-UHFFFAOYSA-N 328.706 4.230 30 1 EIEF N#Cc1ccc(CC[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587500864 ADHNPSHNXCNFBF-SFHVURJKSA-N 331.415 4.404 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2CCCN2)cc1F 587916629 PLUHPYLMOGSYDW-SFHVURJKSA-N 329.802 4.312 30 1 EIEF COc1ccc(Cl)cc1C#Cc1csc2ncnc(Cl)c12 587920396 GUSWWQFYQWQSFZ-UHFFFAOYSA-N 335.215 4.407 30 1 EIEF CC1=CC(=O)C(C(C)C)=C[C@@]12c1ccc(F)cc1C[C@@H]1CCCN12 963101765 LUSOITJHNFNGAF-UWJYYQICSA-N 325.427 4.153 30 1 EIEF CCCCC[C@@H]1O[C@@H]1[C@@H](O)C=CCCCCCCCC(=O)OC 2356316173 KUCGUAVQKWTIDU-JENIJYKNSA-N 326.477 4.155 30 1 EIEF CC(=CC(=O)O)CC[C@@H]1[C@H](C=O)CC[C@H]2C(C)(C)C(=O)CC[C@@]12C 2356578195 IIXVPQNKGDRLOT-QOIOWGMHSA-N 334.456 4.034 30 1 EIEF C=CCc1cc2c(cc1O)O[C@H](c1ccc(OC)c(OC)c1)[C@@H]2C 34198797 LFHBEUCMTNNMQJ-ODXCJYRJSA-N 326.392 4.375 30 1 EIEF biogenic CCc1ccc(Oc2ncccc2/C(=N/O)NCc2ccccc2)cc1 72102483 NQKRBFYMJLPHIN-UHFFFAOYSA-N 347.418 4.362 30 1 EIEF C=C(O[C@@H]1CC(=C)[C@@H]2CCC(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]12)C(C)=CC 2356579412 BODYUABFXLXDOL-LJDSDSDDSA-N 326.436 4.492 30 1 EIEF CC[C@H](C)/N=C1\Sc2nc3ccc(C)cc3cc2CN1CCOC 13150700 HLINZDDCEAFZGB-SXZOAGKDSA-N 343.496 4.252 30 3 EIEF O=C1C=CC=C/C1=C1/N=C(/C=C/c2ccccc2)NN1c1ccccc1 104000658 DNYKJSXDKUEYJS-JWGQYYPISA-N 339.398 4.030 30 3 EIEF CCCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)[C@H]1C2 2014068 NNWAKPXOOYJLNL-ICSRJNTNSA-N 344.499 4.479 30 1 EIEF COc1ccc(C(=O)c2cc(C#N)c3ccc4ccccc4n23)cc1 34646004 NTKUMBYAZUTEDY-UHFFFAOYSA-N 326.355 4.204 30 1 EIEF CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CCCC(C#N)CCC1 36286164 XXQVINRKAJUVSG-UHFFFAOYSA-N 348.874 4.476 30 1 EIEF CC(C)C1=CC2=C(O)C(=O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O 39158408 POAONACDMKZEOL-AZUAARDMSA-N 330.424 4.191 30 1 EIEF biogenic CCCCCCCC[C@@H]1O[C@H](OC)C=C(CN2CCCCC2)C1=O 103177480 RVIJEDOAMUKUAO-OALUTQOASA-N 337.504 4.090 30 1 EIEF Cc1ccc(O)cc1CCC1=C2CC[C@@H]3[C@H](C)N(C)C[C@]23CCC1=O 169648588 GIOKUXWVWCSZCW-LYLBAIIYSA-N 339.479 4.023 30 1 EIEF CC1=NC(C)=C(C(=O)OC(C)(C)C)[C@@](C)(c2ccc(F)cc2)[C@H]1C#N 169724007 MOBKRQOAAVLHRL-JXFKEZNVSA-N 342.414 4.313 30 1 EIEF C=CC[C@@]12O[C@@]3(OC)C[C@@H]1[C@H](C)[C@H](c1ccccc1)[C@@H]2[C@]3(O)CC=C 254005566 GKPNUFZIPLSBQN-KBWSPFRESA-N 340.463 4.051 30 1 EIEF C=CC[C@@](C)(N)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587257578 GUSNGISAAWHIDT-GFCCVEGCSA-N 348.166 4.094 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(C2CCC2)N1 587736294 ZXMQEMAFAXIWPR-QFYYESIMSA-N 337.236 4.031 30 1 EIEF C=Cc1nc(O)c2cc(C#Cc3cc(Cl)ccc3OC)ccc2n1 587909049 OIDHZXRMKXRDIO-UHFFFAOYSA-N 336.778 4.040 30 1 EIEF O=C1C[C@]2(CCc3ccccc32)OC(O)=C1SCc1ccccc1 6580316 IWGSTCQDZDBPEM-FQEVSTJZSA-N 338.428 4.478 30 1 EIEF CCN(/C(=N\O)c1ccnc(Oc2ccc(F)c(F)c2)c1)C(C)C 72182306 WOOFXGQLWJBSPM-FXBPSFAMSA-N 335.354 4.018 30 1 EIEF Cc1ccc2cccc(/N=C/c3c(C)[nH]n(-c4ccccc4)c3=O)c2n1 169330051 OKVVSJSJFPXEJA-LPYMAVHISA-N 342.402 4.081 30 1 EIEF C[C@]1(c2ccc(C#N)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587509602 ZYOOMFAVHYEEDY-OAQYLSRUSA-N 335.378 4.457 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(N)cccc1C(F)(F)F 587914116 YRZFPCVMEAPTTA-UHFFFAOYSA-N 325.717 4.349 30 1 EIEF C#CCOc1ccc([C@H]2NCCc3cc(C)c(F)cc32)cc1CC=C 962300836 QMYXWMIVCHQAIB-JOCHJYFZSA-N 335.422 4.110 30 1 EIEF COC(C)=C1C(=O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]12C 2356527071 VODVRLMPRRXINS-CBJMIOPYSA-N 340.463 4.394 30 1 EIEF COC(=O)C1=CCC=C(C)CCC=C(C)C(=O)C[C@H](C(C)C)C(=O)C1 2356544460 PYJIDTVLBKYTIS-GOSISDBHSA-N 346.467 4.353 30 1 EIEF COc1cc(O)c(C(=O)/C=C/c2cccc3ccccc23)c(OC)c1 43058936 VRBQMXBABFUWOQ-ZHACJKMWSA-N 334.371 4.459 30 1 EIEF C=C1C[C@@]23CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2[C@H](C)C[C@H]1[C@H]3O 238788482 OFHSUFNHFAYLOW-VFTYUWQLSA-N 332.484 4.257 30 1 EIEF COc1ccc(Cl)cc1C#CCc1cc(C(=O)O)ccc1Cl 587898831 RVTRQXSHTPITAC-UHFFFAOYSA-N 335.186 4.294 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(F)c1CO 587916688 SHSHDDHMUWSNSR-UHFFFAOYSA-N 325.166 4.033 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2NCCS2)cc1 587921263 UNHOQVQLRLEFPM-GOSISDBHSA-N 329.852 4.083 30 1 EIEF C=C[C@]1(C)CC[C@@H]2[C@](O)(CC[C@@H]3[C@@](C)(COC=O)CCC[C@]32C)C1 2356751419 FBIBCVHHUGXVNK-RLLAOZKESA-N 334.500 4.489 30 1 EIEF CCCC(=O)[C@H]1CC[C@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26471371 ZIZRSVHTMRKGGZ-FMRFCHHCSA-N 343.511 4.271 30 1 EIEF CCCN/C(=N\O)c1ccc(C)nc1Oc1ccc(SC)c(C)c1 72139617 CVGGNASXZJBSPV-UHFFFAOYSA-N 345.468 4.348 30 1 EIEF CC(C)(C)CCC(=O)[C@@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1 169692576 FNRDQOMMHCJJEK-CYBMUJFWSA-N 340.345 4.179 30 1 EIEF N#Cc1cc(F)ccc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1 587158053 IGCHNISFQMQGMV-UHFFFAOYSA-N 339.333 4.337 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CS)(C(C)(C)C)N1 587841266 AGBPXFLWMLQTIQ-PSLIRLAXSA-N 346.309 4.294 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C2(C(=O)O)CC2)cc1C 587899970 IFULETMIQVEECR-UHFFFAOYSA-N 340.806 4.173 30 1 EIEF COCCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587908310 YQMQKMDHRZWYQE-UHFFFAOYSA-N 330.811 4.164 30 1 EIEF CC=C(C)C1=C(C)C(=O)C(C)=C[C@@]1(C)c1oc(OC)c(C)c(=O)c1C 2356487644 HFGCLKZQMCMGOT-OAQYLSRUSA-N 342.435 4.335 30 1 EIEF C=C(C)[C@@H]1Oc2c(OC)cc(C(C)=O)cc2[C@H]1OC(=O)C=C(C)CC 2356651532 QVXCNIQRSJMGJY-AZUAARDMSA-N 344.407 4.176 30 1 EIEF C=C1C=C2[C@H](CCO)C[C@H](CCO)[C@@H]3CC=C[C@]4([C@H]1C4(C)C)[C@@]23C 2356774677 BIGMBOCXKCFUTC-PDMAYWTMSA-N 328.496 4.108 30 1 EIEF CCCCCCCCC(=O)NCc1cc(OC)c(OC)c(OC)c1 43799495 IBDDRDWVHBGJKY-UHFFFAOYSA-N 337.460 4.079 30 1 EIEF Cc1ccccc1-c1cc(-c2nc3ccccc3[nH]2)nc(N)c1C#N 96933525 LFHAWURUPRLCFS-UHFFFAOYSA-N 325.375 4.054 30 1 EIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(NC)=CC1=O 238788869 UJEADRZETTVUFO-NRVXSKMLSA-N 341.495 4.357 30 1 EIEF CNc1c(F)cccc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587135464 BVSCMPXNBRVZST-UHFFFAOYSA-N 334.276 4.301 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C[C@@H](C)C#N)(c1cccc(F)c1)O2 587383418 BJIJQJPOCWPOQY-XCLFUZPHSA-N 338.382 4.127 30 1 EIEF CC(C)C[C@]1(CC#N)N[C@H](C)Cc2cc(Br)c(F)cc21 587729409 CPGYIDZWJDDELN-BZNIZROVSA-N 339.252 4.277 30 1 EIEF O=C(/C=C(\O)C(F)(F)C(=O)/C=C(\O)c1ccccc1)c1ccccc1 617958179 OXHUBCPSTHARPF-BRRADNGLSA-N 344.313 4.115 30 1 EIEF COC(=CC(=O)c1cc(OC)c2occc2c1OC)c1ccccc1 2356762386 VVADONNDOIJPOB-UHFFFAOYSA-N 338.359 4.320 30 1 EIEF COc1ccc(-c2cc(C3CC3)nc(SCC(C)=O)c2C#N)cc1 40379888 MIHMMHLOSHALFR-UHFFFAOYSA-N 338.432 4.187 30 1 EIEF Cc1ccc(-c2n[nH]c3c2[C@H](c2ccsc2)[C@@H](C#N)C(=N)O3)cc1 169689725 GLOSIPHUVFAXJD-ZIAGYGMSSA-N 334.404 4.088 30 1 EIEF O=C(CCCCc1cccn1Cc1cccc(-c2ccccc2)c1)NO 299820623 HVTRBOFCGKSVKW-UHFFFAOYSA-N 348.446 4.422 30 1 EIEF COc1ccc(O)cc1C=NNc1ccnc2cc(Cl)ccc12 299855784 GESPVMXAWRWOGS-UHFFFAOYSA-N 327.771 4.048 30 1 EIEF C[C@@H](CSc1ccc(F)cc1)c1nc2cc(C#N)c(C#N)cc2[nH]1 587170176 LHRGSGBPPGHQTL-NSHDSACASA-N 336.395 4.341 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc2nc(Cl)ccc2c1 587910135 LLQOXOXOXBHFPT-UHFFFAOYSA-N 329.186 4.345 30 1 EIEF Fc1ccc(/C=N/NC(=S)Nc2cccc3ccccc23)c(F)c1 653699931 RQGOHEBXZKGAKT-SRZZPIQSSA-N 341.386 4.439 30 1 EIEF CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@H]1c1cccc(Cl)c1 1857597069 QBFPLWKBLBQKTJ-KRWDZBQOSA-N 341.794 4.137 30 1 EIEF CC(=NO)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356418837 YKHJTCURCFKNBU-ZWJPJJENSA-N 345.483 4.100 30 1 EIEF C=C[C@]1(C)CC[C@]2(O1)[C@H](C)C(=O)C[C@@H]1[C@](C)(C(=O)OC)CCC[C@]12C 2356686221 XMRLCBFWUCMSNW-KGILHYTOSA-N 348.483 4.075 30 1 EIEF CCCC[C@@H](O)C=CC1=C(CC=CCCCCC(=O)OC)C(=O)CC1 2356686549 JZENKFOOZRVMIU-GOSISDBHSA-N 348.483 4.433 30 1 EIEF C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@](C)(CCC(=O)OC)[C@H]2CC[C@H]1C3 2356768743 USEXTQQYAGYNSQ-LKDYQKJYSA-N 330.468 4.474 30 1 EIEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CCC21OCCO1 61946878 KFDWIKRQOPJCDM-UEDWAMCQSA-N 330.468 4.261 30 3 EIEF CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1CCc1ccccc1 36379263 PSLNGUKMSSKKCB-HXUWFJFHSA-N 348.446 4.076 30 1 EIEF CCCCCCCCCCSc1ncnc2c1ncn2NC(C)=O 95603320 YOAJBYFNNJFDJC-UHFFFAOYSA-N 349.504 4.149 30 1 EIEF CC(=O)N[C@H](C)CCc1ccc(C#Cc2ccc(OC(C)C)cc2)cc1 113409605 ATKLHMGGRVBGDP-GOSISDBHSA-N 349.474 4.331 30 1 EIEF COc1ccc([C@H](C#N)c2c[nH]c3ccccc23)c2[nH]cc(CC#N)c12 203453527 VFCSQPLDMATYSC-INIZCTEOSA-N 340.386 4.379 30 1 EIEF CCCCCCCC(=O)NCCCc1nc2cc(Cl)cnc2[nH]1 587227840 AFWZRZFZPNMFKH-UHFFFAOYSA-N 336.867 4.021 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(NC(C)=O)cc1Cl 587900188 KLDDHSUZSBSOKZ-UHFFFAOYSA-N 334.202 4.360 30 1 EIEF COc1ccc([C@H]2c3ccc4ccccc4c3OC(=N)[C@H]2C#N)cc1 1857614898 PLKFWSLEEKQIHM-OALUTQOASA-N 328.371 4.490 30 1 EIEF C=C1C[C@]23COC(=O)C2=CCC[C@@H]3[C@]2(C)C[C@@H](c3ccoc3)OC[C@H]12 2356464854 UXHYMHXWRGLCBB-QIYLELGZSA-N 340.419 4.203 30 1 EIEF C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(C(=O)OC)CCC[C@]3(C)[C@H]2C[C@@H]1O 2356604641 BSMXGJOGRNXRNP-FNKUJANRSA-N 332.484 4.265 30 1 EIEF C=C(C)C(=O)CC[C@H]1C(C)=CC=C2C=C(C(C)C)C(O)=C(O)[C@]21O 14690216 MJMYYKNIGJXDGR-JXFKEZNVSA-N 330.424 4.069 30 1 EIEF biogenic O=C1CS/C(=N/N=C2CCCCCCC2)N1Cc1ccccc1 299822266 PIMYGSGDWFSFQS-CZIZESTLSA-N 329.469 4.218 30 1 EIEF Cc1ccc(-c2nc3cc(C#N)cc(Br)c3[nH]2)cc1C#N 587187545 IUXSMRKIHMYQKM-UHFFFAOYSA-N 337.180 4.044 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(OC(C)C)c1C#N 587900136 MLWYKZGYZRDJBK-UHFFFAOYSA-N 325.795 4.407 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@@H](OC(=O)C=C(C)C)[C@@H]12 2356475182 RNISUVOGVWKGPF-ZHALLVOQSA-N 330.424 4.039 30 1 EIEF C=C1CCCC(C)(C)[C@@H]2C[C@](C)([C@@H]3C(=O)OC[C@@H]3CC(=O)OC)C[C@H]12 2356758793 IRNOQQTUAGXLEJ-GUHOIFBJSA-N 348.483 4.138 30 1 EIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)CCCC 103202737 SXZIMFKHOQLYEG-ABGWSMQXSA-N 334.456 4.032 30 1 EIEF C#C[C@H]1CCCc2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586990001 HJQFLYKBOQQYRL-LBPRGKRZSA-N 325.367 4.205 30 1 EIEF CCOC(=O)c1ccc2nc(C#Cc3ccc(Cl)cc3C)[nH]c2c1 587067252 PVEFZTOQCCMYHN-UHFFFAOYSA-N 338.794 4.101 30 1 EIEF C[C@H](C#N)c1cccc(-c2nc3ccc(Br)c(O)c3[nH]2)c1 587188290 PJEUROCOTIAKFU-SECBINFHSA-N 342.196 4.325 30 1 EIEF N#Cc1c(-c2cccc(OC(F)F)c2)[nH]c2c(C(=O)O)cccc12 587637683 NQLVOPDAIBJDDL-UHFFFAOYSA-N 328.274 4.006 30 1 EIEF COc1ccc(Cl)cc1C#CCc1ccc(/C=C\C(=O)O)cc1 587899046 XUXQMMOKANNGRX-XFXZXTDPSA-N 326.779 4.041 30 1 EIEF COc1ccc([C@H]2C=CN(C(=O)Oc3ccccc3)C=C2C(C)=O)cc1 28649371 QBGSYDWINNZPDS-LJQANCHMSA-N 349.386 4.280 30 1 EIEF N#Cc1cnc2ccc(NCc3cccnc3)cc2c1NC1CCCC1 28827303 KLKHJTHFZQUWSA-UHFFFAOYSA-N 343.434 4.468 30 1 EIEF CCOc1ccc2[nH]c(C)c/c(=N\N=C/c3ccc(Cl)cc3)c2c1 48308753 GKWPPRKGNHLKQZ-MTJSOVHGSA-N 339.826 4.463 30 1 EIEF CCC(CC)N/C(=N\O)c1cccnc1Oc1c(F)cccc1F 72180660 VNEBRKAMBVPSRT-UHFFFAOYSA-N 335.354 4.066 30 1 EIEF CCCc1c(O)ccc2c1O[C@@](CCC#N)(c1ccco1)CC2=O 587469209 LEBCSQDPBXZEEY-LJQANCHMSA-N 325.364 4.102 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C#Cc2ccccc2)N1 587817473 CIEDELPRBFGHHA-MLGOLLRUSA-N 344.227 4.215 30 1 EIEF CCC/C(C)=N/N=C1\SCC(=O)N1Cc1cccc2ccccc12 653794464 XKDSWHNPONGDSB-WQNZTSTFSA-N 339.464 4.447 30 1 EIEF N#CCCC[C@H]1NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962952457 HSRWJSBFSKTNIM-OAHLLOKOSA-N 338.373 4.092 30 1 EIEF C[C@]12C[C@H]3O[C@@H]3C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CCC21OCCO1 254047255 XDGWFGIXONLAIR-ROJCJYFNSA-N 332.484 4.150 30 3 EIEF CCCCCCC[C@H](O)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O 43815345 MPKOIHGJNCULKC-AWEZNQCLSA-N 346.423 4.033 30 1 EIEF Cc1ccc(C(=O)/C=C/c2cc(C)c3c(c2)[C@H]2OC[C@@H](CO3)O2)cc1 73199899 JBMONYUBBJYNSD-CGWZYXLISA-N 336.387 4.006 30 1 EIEF C=C1C/C=C\[C@@](C)(O)CC[C@@H]2/C(=C/C=C/C(C)C)[C@@H](OC)OC[C@@H]12 85725217 ZVSPWKMQDGHPSC-IEIHBNDBSA-N 332.484 4.407 30 1 EIEF CO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 100703813 XLEBZMLMEDGRRJ-UKJPIOLTSA-N 331.799 4.321 30 1 EIEF CCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OCC)c1 145519347 VRAMHGHOIUYJEO-QGZVFWFLSA-N 336.472 4.404 30 1 EIEF CCN(C)C(=O)Oc1ccc(C(=O)/C=C/c2ccc(OC)cc2)cc1 1772600488 OMBSZDNOEIPQLC-VGOFMYFVSA-N 339.391 4.042 30 1 EIEF CN1[C@H]2CC[C@@H]1CC(=NNc1nc(-c3ccc(Cl)cc3)cs1)C2 1857555872 KJOYJUNXUHXZBF-GASCZTMLSA-N 346.887 4.488 30 1 EIEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(-c2ccccc2)cc1 2356305922 STUTUMDQAUILGA-WTIAFYNJSA-N 332.491 4.340 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2[C@H](C)C[C@H]1[C@H]3O 2356455299 OFHSUFNHFAYLOW-APSPLZOGSA-N 332.484 4.257 30 1 EIEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC=C(COC(=O)C(C)=CC)[C@H]2C1 2356563339 YJODTOISTQPGHW-MDYRTPRTSA-N 332.440 4.279 30 1 EIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4c(ccc(O)c4CC=C)[C@H]3CC[C@@]21C 27649442 SRULMPWJPSBXAT-IYVPXIFYSA-N 336.475 4.341 30 1 EIEF C=C1CC[C@@H](C)[C@](C)(CCC2=CCOC2=O)C/C=C\C=C\1C(=O)O 43199469 ONFWNHLCKGVKGW-RONFLZIKSA-N 330.424 4.200 30 1 EIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(C)cc2Cl)cc1 142343151 VINSYXDWZAGLFK-HNNXBMFYSA-N 325.839 4.115 30 1 EIEF C=C1C[C@@]23CCN(CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@@H]3[C@@H]2C[C@H]12 221560631 MIYBYZNIJWWTMD-RVPFZPFESA-N 335.491 4.186 30 1 EIEF CC(C)=C1C[C@]2(C)[C@@H](C)C[C@@H](OC(=O)/C=C\CS)C[C@@H]2CC1=O 238777864 UJGGTPOZNYWRBS-SYDGSADOSA-N 336.497 4.136 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(C(C)(C)C)N1 587733536 OIQIKOFXMGARNJ-HWPZZCPQSA-N 339.252 4.277 30 1 EIEF COc1cccc(C(=O)c2cc(C#N)c3ccc4ccccc4n23)c1 3961014 UVUPRHJGMMAOHI-UHFFFAOYSA-N 326.355 4.204 30 1 EIEF C=CCC(=O)NCCc1c(-c2ccccc2)oc2ccc(OC)cc12 13474364 WBRCKMGTHHHOCG-UHFFFAOYSA-N 335.403 4.343 30 1 EIEF CC[C@@]1(c2ccco2)OCC(=O)Nc2ccc(-c3coc(C#N)c3)cc21 45497737 ZXZKHPOIMBTKFW-HXUWFJFHSA-N 348.358 4.034 30 1 EIEF C=C[C@@H](O)c1nnc(Nc2cccc(Oc3ccccc3)c2)s1 82078133 KPDPQYFGFFZTQN-OAHLLOKOSA-N 325.393 4.293 30 1 EIEF Cc1nc2[nH]c(-c3cccc([C@H](C)C#N)c3)nc2cc1Br 587187758 KWQSPQLNLNZDQT-SECBINFHSA-N 341.212 4.323 30 1 EIEF CCCc1c(O)ccc2c1O[C@H]([C@H](C#N)c1ccc(C)cc1)CC2=O 587467713 GLFZLPNDLRKMRG-XLIONFOSSA-N 335.403 4.294 30 1 EIEF C=CCC[C@]1(C2CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604844 ZIOVTLJCKFKABS-WIYYLYMNSA-N 336.387 4.469 30 1 EIEF CCNc1ccc(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-] 587902280 PKDKVLZVECWHEH-UHFFFAOYSA-N 330.771 4.088 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(OC(F)(F)F)c1 587914310 ARJWZKAWEWBVPT-UHFFFAOYSA-N 342.700 4.353 30 1 EIEF CCOc1ccc([C@]2(C#N)c3c(F)cccc3C[C@@H]3CCCN32)cc1 963108752 YKNJBDWSLZOQES-LAUBAEHRSA-N 336.410 4.012 30 1 EIEF C=C1[C@H]2CC[C@H]3[C@](CC[C@@H]4[C@@](C)(CO)CCC[C@]43C)(C2)[C@H]1OC(C)=O 2356630937 KYQRGWCKTQBLKA-CKBSPGBPSA-N 346.511 4.489 30 1 EIEF COC(=O)[C@H]1CO[C@H]2C/C(C)=C\CC/C(C)=C\CC[C@@]3(C)O[C@@H]3C[C@H]21 34172661 VIEFJEKSUZSOST-UISQMVPMSA-N 348.483 4.195 30 1 EIEF C[C@@H]1C[C@@H](C)CN(/C(=N\O)c2ccnc(Oc3cccc(F)c3)c2)C1 72181265 KDFJKOSVXJFKAY-QAFBUAQDSA-N 343.402 4.127 30 1 EIEF N#C[C@H]1c2ccccc2C(=N)C(C#N)(C#N)[C@@H]1c1ccc(Cl)cc1 169296161 FVSFCKJVZJBUBU-DLBZAZTESA-N 330.778 4.146 30 1 EIEF C=C(C(=O)OC)[C@@H]1CC[C@@H]2O[C@H]2CCC/C(C)=C/CC[C@]2(C)O[C@@H]2C1 238750180 OOGAYASMOXZBPC-VUJLUXCHSA-N 348.483 4.337 30 1 EIEF N#Cc1ccccc1SCc1nc2cc(Cl)nc(Cl)c2[nH]1 586965188 SZTXSDKYYMEALC-UHFFFAOYSA-N 335.219 4.429 30 1 EIEF N#Cc1cc(F)ccc1-c1nc2c(F)cc(Br)cc2[nH]1 587158526 ZWPVUYAKERFWJR-UHFFFAOYSA-N 334.123 4.142 30 1 EIEF CCC[C@@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336382 MXEIZHUKSAKTAH-ICSRJNTNSA-N 339.366 4.343 30 1 EIEF N#Cc1cccc2c1[C@]1(CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587507052 QURRGEMBCUCBPC-QFIPXVFZSA-N 329.399 4.244 30 1 EIEF CC(C)C[C@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570610 ONOPCVUGTICHRY-PXNSSMCTSA-N 337.375 4.052 30 1 EIEF CCCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C=O 587903484 HAFJLGAMHJRDQP-UHFFFAOYSA-N 328.795 4.350 30 1 EIEF COc1cc(/C=C2/C(=O)c3cccn3[C@H]2c2ccccc2)ccc1O 653717429 DWJJQMLNNOGQQT-GRFAERAESA-N 331.371 4.072 30 1 EIEF Cc1c([C@](O)(C(C)C)C(F)(F)F)ccc(C#N)c1C(F)(F)F 653869540 LVUGWKHGHLIJEV-GFCCVEGCSA-N 325.252 4.291 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(=O)C(C)=CC)C=C(C)CC[C@@H]12 2356481973 DCXOHMAYUCNKNU-FGTMMUONSA-N 330.424 4.039 30 1 EIEF CC1(C)C(=O)CC[C@@H]2C1=CC(=O)[C@@H]1[C@]2(C)CC[C@@]2(C)C(=O)CC[C@]12C 2356685704 BIPCUQFYNZSNMY-JIZTWPEPSA-N 342.479 4.293 30 1 EIEF CC1(C)CC(=O)C=C(c2ccc(I)cc2)C1 36389288 BLJXGTGCTJAJDO-UHFFFAOYSA-N 326.177 4.064 30 3 EIEF CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2ccc(F)cc2)CC1 169312745 UHRJCGQJRBLGRB-SLDJAQPHSA-N 333.476 4.149 30 1 EIEF Cc1cc(Br)c2nc(C=NOCc3ccccc3)[nH]c2c1 587190917 UVJGTSBWKMRJRW-UHFFFAOYSA-N 344.212 4.185 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1OC(F)F 587914435 AHVVZIKAQAYFFU-UHFFFAOYSA-N 326.701 4.489 30 1 EIEF N#Cc1ccc(OCCOc2cccc(-n3ccnc3C3CC3)c2)cc1 1857551110 AZJIYOCNWUEQAE-UHFFFAOYSA-N 345.402 4.079 30 1 EIEF COc1c(OCC=C(C)CC[C@H]2OC2(C)C)ccc2ccc(=O)oc12 2356340266 KZSNOTJYLLULDB-MRXNPFEDSA-N 344.407 4.084 30 1 EIEF C=CCCC(=O)[C@]1(C)C(OC)=CC=C(C2=NC(C)(C)CO2)[C@H]1C=C 2356360623 KCZFETLFFMKWNZ-FOIQADDNSA-N 329.440 4.008 30 1 EIEF CC(C)c1cc(C=O)c([C@]2(C)CCCC(C)(C)[C@@H]2C=O)c(O)c1O 2356678846 VRACIFSOMXSHHB-MGPUTAFESA-N 332.440 4.317 30 1 EIEF O=C(/C=C/c1cccc(Br)c1)c1nc2ccccc2[nH]1 7135671 RGXUHCPGSPTGOL-CMDGGOBGSA-N 327.181 4.222 30 1 EIEF C=C(C)[C@H](C)c1cc2c(cc1O)OC[C@@H](c1ccc(O)cc1O)C2 14613092 UGWHNVINPXBBMX-JSGCOSHPSA-N 326.392 4.202 30 1 EIEF biogenic CCCC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26471364 ZIZRSVHTMRKGGZ-OLOCUOQDSA-N 343.511 4.271 30 1 EIEF Cc1ccc(/N=C2\C(Cl)=C(O)O[C@@H]2OC(=O)c2ccco2)cc1C 101555638 FHYQZCNGVIMWML-WFVLPUPGSA-N 347.754 4.148 30 1 EIEF N#Cc1cc2nc(-c3cccc(-c4ccc(O)cc4)c3)[nH]c2cc1C#N 586898261 NSPUTIOSVIOTJX-UHFFFAOYSA-N 336.354 4.346 30 1 EIEF CCCCCCCC(=O)NCCCc1nc2ccnc(Cl)c2[nH]1 587228000 FOCKCHPTYMJHHI-UHFFFAOYSA-N 336.867 4.021 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccc(F)c1)([C@@H](C)CC#N)O2 587387029 ZACPPEYFRDLROX-RBZFPXEDSA-N 338.382 4.127 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(Cl)ncnc1C(F)(F)F 587914693 LMOPBVNXCISXQO-UHFFFAOYSA-N 347.123 4.211 30 1 EIEF Cc1ccc(N2C(=O)C(O)=C(C(=O)C(C)C)[C@@H]2C2CCCCC2)cc1 1857541251 PUKIAWNJPGVZPZ-SFHVURJKSA-N 341.451 4.328 30 1 EIEF Cc1cc(C)c(Oc2ncnc(Nc3ccc(C#N)cc3)n2)c(C)c1 5930602 QNDPLYPIHCKRQY-UHFFFAOYSA-N 331.379 4.204 30 1 EIEF O=C1C(c2ccccc2)=COC12CCN(CC1CCCCC1)CC2 26281510 HOPPBDCZOOMPDL-UHFFFAOYSA-N 325.452 4.042 30 1 EIEF C=C(C)[C@@H]1Cc2c(cc(O)c3c(=O)c4cc5ccccc5cc4[nH]c23)O1 40423501 PPPBVPHOZGOZFM-SFHVURJKSA-N 343.382 4.420 30 1 EIEF CCC(=O)C1=C(O)[C@@](C)(CC=C(C)C)C2=C(C=CC(C)(C)O2)C1=O 44389187 SBBNQRGOGIZLEH-HXUWFJFHSA-N 330.424 4.342 30 1 EIEF biogenic CO/N=C(/c1ccon1)c1ccccc1COc1ccc(C)cc1C 103183975 LDNKLIYQNXAGKS-LSDHQDQOSA-N 336.391 4.269 30 1 EIEF Cc1ccc([C@@H]2c3c(-c4cccs4)n[nH]c3OC(=N)[C@@H]2C#N)s1 169688399 AETGFQKCPYDZAD-BXKDBHETSA-N 340.433 4.149 30 1 EIEF N#Cc1cc(F)ccc1-c1nc2cc(C(=O)c3ccccc3)ccc2[nH]1 587158912 SJMOTBFOSXZVQS-UHFFFAOYSA-N 341.345 4.472 30 1 EIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1sccc1C)CC2=O 587493019 FLTLPGGOGRTOFZ-IBGZPJMESA-N 341.432 4.489 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(C(F)(F)F)cc1N 587913788 HOPRSYVQWAKWCQ-UHFFFAOYSA-N 343.707 4.489 30 1 EIEF CC(C)(C)c1nc(NC(=O)Nc2ccc(F)c(F)c2)sc1C#N 13588547 PZKYDYHAFZUPGQ-UHFFFAOYSA-N 336.367 4.234 30 1 EIEF COc1ccc2c(c1)sc1c(Nc3ccc(C#N)cc3)ncnc12 95596120 RSGHKFIXZUHUCR-UHFFFAOYSA-N 332.388 4.468 30 1 EIEF C=C[C@]1(C)CC2=CC[C@H]3[C@](C)(C(=O)OC)CCC[C@]3(C)[C@H]2C[C@H]1O 138386981 OLBJZJJCPIJGGV-GQENOEBFSA-N 332.484 4.265 30 1 EIEF CCCCC[C@@H]1O[C@H]1C=C[C@@H](O)CCCCCCCC(=O)OC 2356320084 FDTOYUCBNJBGLQ-BZSNNMDCSA-N 326.477 4.155 30 1 EIEF C=C1CC[C@H](C)[C@](C)(CCC2=CC(=O)OC2)CC=CC=C1C(=O)OC 2356440975 ZEYCJSDKNCCDKH-KKSFZXQISA-N 344.451 4.288 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(COC(=O)[C@@H](C)CC)CCC=C(C)CC[C@H]12 2356485078 RPZZCZXZKOSGHY-BMGDILEWSA-N 332.440 4.120 30 1 EIEF CCOC(=O)C1=C(C)NC(C)=C(C(C)=O)[C@@H]1c1ccc2ccccc2c1 49111877 YSSVIKXSZDCPQX-NRFANRHFSA-N 349.430 4.227 30 1 EIEF CCOC(=O)/C=C/C12c3ccccc3C(C[C@H]1C#N)c1ccccc12 103228126 NOQBJUOFZIEYDQ-FBWRUTHMSA-N 329.399 4.081 30 1 EIEF CCCCCCCN[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 169326353 XUYZMLPPVAFQDW-SFIKIPRPSA-N 337.504 4.294 30 1 EIEF COc1cc2c3c(c1)O[C@]1(C[C@H](C)CC[C@@H]1C(C)(C)S)[C@@H](C2)C3=O 587450446 GSQTZBJGXWWBBN-DENUUSLYSA-N 346.492 4.326 30 1 EIEF C=C1C[C@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@@H](OC(C)=O)[C@]4(C)CC[C@H]32)OC1=O 28008415 BCTSWJAYGBGUMQ-OFRBEMTDSA-N 346.467 4.032 30 1 EIEF O/N=C(/NC1CCCCC1)c1cccnc1Oc1ccccc1F 72103271 VZTRPZCBMVDRHL-UHFFFAOYSA-N 329.375 4.071 30 1 EIEF CCCCCC[C@@H]1O[C@@H](OC(C)C)C=C(CN2CCCCC2)C1=O 103168924 SCTBIZKTZPIOJE-RBUKOAKNSA-N 337.504 4.088 30 1 EIEF CC(=O)C1=C(C)N=C2Sc3ccccc3N2[C@H]1c1ccc(O)cc1 473247258 CMIVPARBXQFKAI-SFHVURJKSA-N 336.416 4.278 30 1 EIEF N#C[C@H](F)[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587503680 INYWMJCNIPZNIA-FPOVZHCZSA-N 335.378 4.288 30 1 EIEF C=C(C)C(=O)O[C@@H]1CC[C@@H]2C(=O)c3occ(C)c3[C@H](OC)[C@]2(C)[C@H]1C 2356666391 XEECUIOHUNBJHO-NPMJJDQYSA-N 346.423 4.012 30 1 EIEF COc1ccc([C@H]2CC(=O)C=C(c3cc(C=O)ccc3OC)C2)cc1 36382263 WITXQSZERAFUHP-MRXNPFEDSA-N 336.387 4.046 30 3 EIEF C=C1C[C@](COc2cccc3ccc(C)nc23)(c2ccccc2)OC1=O 3827694 TVGDGUWWNAZPGS-QFIPXVFZSA-N 345.398 4.321 30 1 EIEF CC(C)/N=C1\S/C(=C\c2cccc(O)c2)C(=O)N1c1ccccc1 49088492 PYPGLNSMDWAOMZ-QTBWCZOLSA-N 338.432 4.278 30 1 EIEF Cc1ccc(/C(=N/O)N[C@H]2C[C@H](C)CC(C)(C)C2)c(OCC(C)C)n1 72184471 XFVREEICWIDCFI-HOCLYGCPSA-N 347.503 4.365 30 1 EIEF COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2cccs2)ccc1O 101051178 VFEIUXZKFLIAFI-PUFORQPESA-N 328.389 4.200 30 1 EIEF C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)C2c1ccccc1F 103276386 XEMMOZLYOAJATR-VXGBXAGGSA-N 339.410 4.019 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H](C)CC[C@@H]1C(C)(C)S)O2 587412490 ZKLHMVVGBMQFPK-MAAWUACBSA-N 333.497 4.426 30 1 EIEF C[C@H]1[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C2)CN1C 2356501222 QVVMPBJPEWSQSL-CRTYBUPHSA-N 327.512 4.449 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(\C(=O)O)CC/C=C(/C)CC[C@@H]12 5371366 SORYERHBQFTRIK-MSYRARISSA-N 330.424 4.342 30 1 EIEF COc1ccc(/C=N/N=c2\cc[nH]c3ccccc23)c2ccccc12 5853777 LDQWQEQMJZDLQE-OEAKJJBVSA-N 327.387 4.265 30 1 EIEF COC1=C(C(C)C)C(=O)C(O)=C2C1=CC(=O)[C@H]1C(C)(C)CCC[C@]21C 86004432 NADATBNYHNDVKK-PZJWPPBQSA-N 344.451 4.279 30 1 EIEF C/C(=N/Nc1nc(-c2ccc(F)cc2F)cs1)c1ccccn1 95577240 YBIYZJPXOBGHPN-FBHDLOMBSA-N 330.363 4.319 30 1 EIEF CCCCCCCNc1nc(C)nc(C(Cl)(Cl)Cl)n1 103196050 UYTFQFPITCARFT-UHFFFAOYSA-N 325.671 4.389 30 1 EIEF COc1cc(C#N)ccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587501933 CXWAUXDLJCAHPY-FQEVSTJZSA-N 333.387 4.152 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1OC(C)=O 587901890 YSBPZZUFTAWFSI-UHFFFAOYSA-N 335.186 4.327 30 1 EIEF C=C(C)[C@H](O)CC[C@H](C)[C@H]1CC[C@H](C)c2c(O)cc(C(=O)O)cc21 2356845264 OCYCBBRRPFXCKS-YOKBYHGQSA-N 332.440 4.425 30 1 EIEF S/C(=N\N=C\c1ccccn1)Nc1ccc(Cl)c(Cl)c1 7014657 DEOZZOIGWCGJSH-CAOOACKPSA-N 325.224 4.120 30 1 EIEF C#Cc1cccc(Nc2ncnc3cc(OCC)c(OCC)cc23)c1 13528696 CBKURHQKZANARB-UHFFFAOYSA-N 333.391 4.152 30 1 EIEF C=C1CC[C@H]2[C@@]3(C)CCC[C@@]2(C(=O)OC3)[C@H]1CC(=O)c1ccoc1 15158619 MMJRZYRMOZZOKA-LWCVALJOSA-N 328.408 4.168 30 1 EIEF biogenic CCCCCCCC[C@H](O)/C=C/[C@H]1CCC[C@](O)(CC(=O)O)C1 36189817 QNEJTGRWGKHBSE-VLHRFYPXSA-N 326.477 4.050 30 1 EIEF CCc1c(C)[nH]c2c1/C(=N/OC(=O)Nc1ccc(C#N)cc1)CCC2 40766902 CUDTWMGTWJKBKK-HAVVHWLPSA-N 336.395 4.046 30 1 EIEF N#Cc1cnc(C(=O)[C@H]2CCc3cc(Oc4ccccc4)ccc3C2)o1 71329907 TVALGGMBIXIBRP-INIZCTEOSA-N 344.370 4.326 30 1 EIEF CC(=O)O/C(C(=O)/C=C/c1ccccc1)=C(O)\C=C\c1ccccc1 72170745 OYORMLVBBYIVJN-LIVCEQIGSA-N 334.371 4.315 30 1 EIEF COC(=O)c1c(-c2ccc(C#N)cc2)c(C)n(Cc2ccccc2)c1C 73222998 JUXWNWZQJCZNMT-UHFFFAOYSA-N 344.414 4.479 30 1 EIEF CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@]2(O)C(=O)CC[C@]21C 255219573 IIJNLYZZSXXPOF-SKRDFNIVSA-N 344.495 4.084 30 1 EIEF C[C@@H](C#N)c1cccc(-c2nc3ccc(Br)c(O)c3[nH]2)c1 587188292 PJEUROCOTIAKFU-VIFPVBQESA-N 342.196 4.325 30 1 EIEF COc1ccc(Cl)cc1C#Cc1sc(=N)[nH]c1-c1ccccc1 587920257 BOYUGJXTNZYMKC-UHFFFAOYSA-N 340.835 4.284 30 1 EIEF C=CCc1cc(/C=C/C(=O)c2ccccc2N(C)C)c(OC)cc1O 1857555418 VVJWSLXJGVORCF-VAWYXSNFSA-N 337.419 4.091 30 1 EIEF CC(C)=CC[C@@H]1O[C@]1(C)[C@@H]1CC[C@](C)(NC=O)[C@H]2CCC(C)=C[C@H]21 2356426059 OCXBKSJFMOEHSW-ZWJPJJENSA-N 331.500 4.387 30 1 EIEF COC(=O)C(C)=C1CCC(C)=CCC[C@@]2(C)O[C@H]2CCC(C)=CC1=O 2356802136 RWTISGNHVIHKLK-PZJWPPBQSA-N 346.467 4.449 30 1 EIEF O=C1CC[C@H](O)C(=O)C1=C(O)CCCCCCCCc1ccccc1 2356806660 AHKNLJQOSYNJAG-IBGZPJMESA-N 344.451 4.065 30 1 EIEF COc1cc(/C(=N/O)c2ccc3ccccc3c2)cc(OC)c1OC 40980242 KILOMLZASNVJLX-XUTLUUPISA-N 337.375 4.092 30 1 EIEF C[C@H](N=O)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 169684303 NCKYHVQGAMHWOS-WLJGSGCBSA-N 343.467 4.468 30 1 EIEF Cn1cc(-c2ccncc2)c(-c2ccc(C#Cc3nccs3)cc2)n1 209452375 WZWNMFDITRIGMB-UHFFFAOYSA-N 342.427 4.005 30 1 EIEF Cc1ccc(/C=N/NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 1911576304 KVSPXIJSSDXJNC-KEBDBYFISA-N 337.370 4.334 30 1 EIEF COc1cc(C=C2C(=O)c3cc(Cl)c(Cl)cc3C2=O)ccc1O 26507326 OFZUGTYHKFAWOY-UHFFFAOYSA-N 349.169 4.170 30 1 EIEF COc1cc(C(=O)/C=C/c2cnc3ccccc3c2)cc(OC)c1OC 40576270 VCWVBAILEGBDIJ-CMDGGOBGSA-N 349.386 4.157 30 1 EIEF N#Cc1c(Cl)cc(-c2cc3cc(C(=N)N)ccc3[nH]2)cc1Cl 43058908 AADPUSMDMSIPMI-UHFFFAOYSA-N 329.190 4.297 30 1 EIEF C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C=O)[C@H]1CCc1ccoc1 85720979 UTDNDXVCPKGENL-YHELAOLJSA-N 344.451 4.343 30 1 EIEF C=CC[C@]1(O)[C@@H]2[C@@H](c3ccccc3)[C@@H](C)[C@H]3C[C@]1(OC)O[C@@]23CC=C 254005565 GKPNUFZIPLSBQN-BKTATZPRSA-N 340.463 4.051 30 1 EIEF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(C#N)cc1F)CC2=O 587465641 GMQJQBOOOBZPJT-FQEVSTJZSA-N 339.366 4.236 30 1 EIEF CCCc1c(O)ccc2c1O[C@@H](CCc1ccc(C#N)cc1)CC2=O 587467581 FGJCBYILPQCJCH-INIZCTEOSA-N 335.403 4.183 30 1 EIEF COc1ccc([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587506304 OUJGZYDADJOAQT-QFIPXVFZSA-N 347.414 4.348 30 1 EIEF CC[C@H](S)[C@H](C)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587612350 JNAZSYWMKWUSCP-ICSUNMLXSA-N 344.432 4.067 30 1 EIEF Cc1cc(C#N)ccc1O[C@@H](C)COc1cccc(-c2ccnn2C)c1 1857547467 IPMAECGFJWTQDT-INIZCTEOSA-N 347.418 4.114 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@](C)(C(=O)OC)[C@@H](O)CC[C@]4(C)[C@H]2CC[C@H]1C3 2356475592 JMKJPGFSJDTIND-ZPRQWLIFSA-N 332.484 4.099 30 1 EIEF COc1ccc(/C=C2\CC[C@@](Cc3ccccc3)(CN(C)C)C2=O)cc1 13904797 ZKBDOENDIIAELA-QFXGEWDLSA-N 349.474 4.232 30 1 EIEF CSc1ccc(Oc2cc(/C(=N/O)N3CCCCC3)ccn2)cc1 72185574 AXTOCJFRQVZMFF-ZZEZOPTASA-N 343.452 4.218 30 1 EIEF CNc1nc(C)c(C(=O)/C=C/c2cccc(Br)c2)s1 73198856 GKXVSYIDIGSVDA-VOTSOKGWSA-N 337.242 4.152 30 1 EIEF CC(/C=C/C(=O)c1c(O)[nH]c2ccccc2c1=O)=C\c1ccccc1 96938807 CQXHZMVRIMQYMT-LDHFCIDVSA-N 331.371 4.076 30 1 EIEF O=C(/C=C(O)/C=C/c1ccc(O)cc1F)/C=C/c1ccc(O)cc1F 103075544 SZQJFCMXGLJUIO-PIYPKILTSA-N 344.313 4.114 30 1 EIEF O=C1CCCC2=C1[C@@H](c1c[nH]c3ccccc13)c1ccc(O)cc1O2 299841254 YUTSBWCOZUIMHX-HXUWFJFHSA-N 331.371 4.405 30 1 EIEF CC[C@@H](C)n1ccnc1/C=C/C(=O)/C=C/c1coc2ccccc2c1=O 473111751 BBFYQUKDSGXRBO-RVFKBGNKSA-N 348.402 4.256 30 1 EIEF C#Cc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603176 NHLZEBPZVFRWEG-KNQAVFIVSA-N 342.350 4.076 30 1 EIEF CCOCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587907518 MSAOTFBKSXFHCN-UHFFFAOYSA-N 330.811 4.164 30 1 EIEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H]([C@@H](C#N)c2cccc(OC)c2)N1 962938934 AQACJDCPQZAMQS-MPHOGZCYSA-N 345.446 4.449 30 1 EIEF O/N=C1/c2ccccc2O[C@H](c2ccc(Cl)cc2)[C@@H]1n1ccnc1 1772594393 ZDHCCQYIVPQJLM-APMOVYBFSA-N 339.782 4.090 30 1 EIEF CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C#N 263591204 MIYJXPUOXINHAB-KYDMIEGSSA-N 329.484 4.099 30 3 EIEF CC(C)(C)C1CSC(c2ccc(C#CC(=O)C=[N+]=[N-])cc2)SC1 26579951 PIIZGGQQRVDCFZ-UHFFFAOYSA-N 344.505 4.049 30 1 EIEF N#CC[C@]1(c2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587500316 BAWAWFIEKAKILT-OAQYLSRUSA-N 335.378 4.479 30 1 EIEF N#CCOc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587501083 BERSZKXAXYMHAE-FQEVSTJZSA-N 333.387 4.174 30 1 EIEF C=C1[C@@H]2CC[C@@H](C2)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587817916 NPHCQRAABUADOK-UAFKOCIVSA-N 336.248 4.304 30 1 EIEF COCOc1c(F)cc(F)cc1C#Cc1cc(Cl)ccc1OC 587915843 XLALQISIRLREJD-UHFFFAOYSA-N 338.737 4.009 30 1 EIEF CC1=NN(c2ccccc2)C(=O)[C@]12C(=O)C=CC[C@H]2c1ccc(C)cc1 653744972 JBBJDVSQJSMBMB-SIKLNZKXSA-N 344.414 4.017 30 1 EIEF O=C1C[C@H](c2ccccc2)OC(O)=C1SCCc1ccccc1 6579545 TXSWBUFGOMBIFW-QGZVFWFLSA-N 326.417 4.420 30 1 EIEF O=C(O)CCCC#CC#C/C=C/CCCC/C=C/C#CBr 13379743 QEUOZGGZDVOBGG-JKWAYVKBSA-N 347.252 4.277 30 1 EIEF CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Cl)cc2Cl)C[C@@H]1C 40872824 RTGOOGMDTMZQQC-VFZGTOFNSA-N 342.222 4.077 30 1 EIEF C=CCNC(=O)C(C)(C)[C@H](O)c1ccccc1/C=C/c1ccccc1 40895377 GZDJZZVBDHTVHK-DAMWEWLOSA-N 335.447 4.219 30 1 EIEF CCOc1cc(OCC)c2c(c1)O/C(=C\c1ccc(OC)cc1)C2=O 103191068 OZMNLEIXMLYQKI-ZDLGFXPLSA-N 340.375 4.109 30 1 EIEF CC1=NC2=C(C(=O)CCC2)[C@@H](c2cccc(O)c2)/C1=C(\O)OC(C)C 104070970 XWRPOCZFLRLEDH-ONZPZFSWSA-N 341.407 4.152 30 1 EIEF Cc1ccc(-n2nc(C)c3c2OC(=N)[C@H](C#N)[C@H]3c2cccs2)cc1 169690855 QMWCQJSHFREBHD-PBHICJAKSA-N 348.431 4.192 30 1 EIEF C[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]21CCC(=O)O1 253648098 VXBSHFZGQNCCIY-PRMYJNIISA-N 342.479 4.450 30 1 EIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cccc(Br)c2[nH]1 587190596 KHHAEMHJEXLINA-JTQLQIEISA-N 342.196 4.337 30 1 EIEF C#C[C@]1(C2CCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352007 IBQCWVYOIFHEOQ-TZIWHRDSSA-N 336.362 4.062 30 1 EIEF CC(C)(C)Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C#N 587623167 MTFUWXQHWKRZDL-UHFFFAOYSA-N 331.217 4.267 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(C2(C(=O)O)CCC2)c1 587904474 MVHQAZGSQPWTKH-UHFFFAOYSA-N 340.806 4.255 30 1 EIEF CCCCCCC=CCCC[C@H](CC[C@H](C(=O)O)[C@H](C)O)CNC 2356359253 GVIOMEAINPFIEI-OTWHNJEPSA-N 341.536 4.381 30 1 EIEF C=CCCC(=O)[C@]1(C)C(OC)=CC=C(C2=NC(C)(C)CO2)[C@@H]1C=C 2356360624 KCZFETLFFMKWNZ-MGPUTAFESA-N 329.440 4.008 30 1 EIEF CCCCCCCCCCCC=CC[C@H](COC[C@@H](O)CO)OC 2356458894 VFDINTHTYMZZND-VQTJNVASSA-N 344.536 4.238 30 1 EIEF CC(=CC(=O)O)CC[C@@H]1[C@H](C=O)CC[C@H]2C(C)(C)C(=O)CC[C@]12C 2356578193 IIXVPQNKGDRLOT-KSVNGYGVSA-N 334.456 4.034 30 1 EIEF COC1=CC(=O)CCc2ccc(OC)c(c2)Oc2ccc(cc2)CC1 2356671476 ALQFMXSFTOUFST-UHFFFAOYSA-N 338.403 4.466 30 1 EIEF N#CCCN(C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12)C1CC1 1911628 CFONHNVNUVBJDE-UHFFFAOYSA-N 343.430 4.282 30 1 EIEF C/C(=C\Cc1c(C)c(=O)c2ccccc2n1C)CC[C@H]1OC1(C)C 15120604 DSXHBOUOVLEJIT-NRJHKNTJSA-N 325.452 4.293 30 1 EIEF C#CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(F)cc2)cc1OC 64559150 RIGRNSJDFYYJJX-GNXRPPCSSA-N 336.362 4.142 30 1 EIEF C[C@H]1COc2c(O)c3c(c(O)c21)C(=O)C(O)=C1C(C)(C)CCC[C@]13C 85723140 COIADPXBOMABHV-LXGOIASLSA-N 344.407 4.070 30 1 EIEF O=C1C[C@H](c2ccccc2)CC(O)=C1Sc1ccccc1C(=O)O 299832269 LKEGKFMTWUSIQG-CYBMUJFWSA-N 340.400 4.393 30 1 EIEF C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc(C#N)c(C#N)cc2[nH]1 587069024 HHWHYFMDJGAOSJ-LLVKDONJSA-N 348.793 4.336 30 1 EIEF CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3C[C@H]4[C@H]5C[C@@]3(CC[C@H]2[C@]1(C)C=O)C[C@@]45C 2356381216 DJWQSERDJVSXTP-ZRJWFPIGSA-N 344.495 4.386 30 1 EIEF N#C[C@@H]1Cc2sccc2C2(CCN(CC3CCCCC3)CC2)O1 84713143 KHLFGIKNYOGXSQ-INIZCTEOSA-N 330.497 4.084 30 1 EIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)o1 103635734 FWLCMRWQCGVFQO-XMGGNUPJSA-N 329.396 4.205 30 1 EIEF N#Cc1ccc2c(C(=O)c3cc(F)cc(Br)c3)coc2c1 587277873 GQNZALQDGWWODJ-UHFFFAOYSA-N 344.139 4.437 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1nnc(S)o1 587919045 QBHPLYQAFQSQEF-UHFFFAOYSA-N 342.807 4.087 30 1 EIEF C#CCCC[C@@H]1CCC(=O)C[C@@]12c1c(F)cccc1C[C@H]1CCCN12 963099894 KBJQNJZYHAHFPM-HMFYCAOWSA-N 339.454 4.214 30 1 EIEF C=C(C)[C@@H]1CCC(=C)[C@@H](CCC2=CCOC2=O)[C@]1(C)CCC(=O)O 2356398403 RGTABDKCUIJTDL-SQGPQFPESA-N 332.440 4.279 30 1 EIEF COc1ccc(N2CCC3=CC(=O)CC[C@@]3(Cc3ccccc3)C2)cc1 28953614 LSIOYUBUBURKIC-HSZRJFAPSA-N 347.458 4.424 30 1 EIEF C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(O)ccc3o2)c1 29231545 BJQHCWANDFSIIG-UHFFFAOYSA-N 342.738 4.036 30 1 EIEF C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CCC[C@@](C)(COC(C)=O)[C@@H]1C[C@H]3O 238779377 DVQAFABFSBJZIB-ZFELAIKPSA-N 346.511 4.489 30 1 EIEF C=CCc1cc(O)c(O)c(CN2CCC(Cc3ccccc3)CC2)c1 299854517 AAOZIMBTKBARHO-UHFFFAOYSA-N 337.463 4.281 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CS)(C(C)(C)C)N1 587842181 DLBXZDZJQBIEFW-PSLIRLAXSA-N 346.309 4.294 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)cc1C#N 587901013 TXCYTPMNTVJLOK-UHFFFAOYSA-N 346.611 4.383 30 1 EIEF CC(Cl)=CC[N+]1(CC#Cc2cccc3ccccc23)CCOCC1 1857621512 BTVIVARCTBQDLL-UHFFFAOYSA-N 340.874 4.181 30 1 EIEF CCCCCCC=CCCC[C@H](CNC)[C@@H](CCN)CCC(=O)O 2356294431 BFLMXAFJHKGEMK-RTBURBONSA-N 340.552 4.349 30 1 EIEF C[C@H]1C[C@H]2C[C@@H](C)[C@H]3CC[C@](C)(NC=O)[C@@H]4CC[C@H]([C@@H]2[C@@H]34)[C@@]1(C)C#N 2356333260 ONXNDTVZDXSXMX-OTHMVBOZSA-N 342.527 4.385 30 1 EIEF CC(=NO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356418835 YKHJTCURCFKNBU-CEGNMAFCSA-N 345.483 4.100 30 1 EIEF CCCCCCCC[C@H]1CCCc2c1c(=O)c(OC)c(C)n2OC 299837989 TWZYCBPLFFITRZ-INIZCTEOSA-N 335.488 4.394 30 1 EIEF CCOCc1ccc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)o1 586903973 WICAWTGAIQFXJU-UHFFFAOYSA-N 335.285 4.250 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)NCC(C)C 587901641 LSBABAJUQRIVME-UHFFFAOYSA-N 341.838 4.134 30 1 EIEF C=CC[C@@]1(C)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962962475 VUBADXSEPMPZRN-MRXNPFEDSA-N 325.374 4.148 30 1 EIEF CCCCCCC=CCCC[C@H](CC[C@H](C(=O)O)[C@@H](C)O)CNC 2356359254 GVIOMEAINPFIEI-QRVBRYPASA-N 341.536 4.381 30 1 EIEF C#CC[C@@](O)(c1ccccc1)c1ccc(OC(=O)c2ccccc2)cc1 2356634630 KVNZNNTYGLQVQY-HSZRJFAPSA-N 342.394 4.165 30 1 EIEF Cc1ccc(/C(=N/O)N2C[C@@H]2C)c(Oc2cccc(C(C)C)c2)n1 72101589 LIISHBXKRSWEQS-RCSHUPGYSA-N 325.412 4.146 30 1 EIEF C=C1[C@H](OC(C)=O)[C@@]23CC[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 238748530 KYQRGWCKTQBLKA-NGEYSQDSSA-N 346.511 4.489 30 1 EIEF N#Cc1ccc2nc(-c3nc(Br)sc3C3CC3)[nH]c2c1 587011918 FGXDGNZAGDQAJF-UHFFFAOYSA-N 345.225 4.198 30 1 EIEF Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2ccc(C#N)cc2[nH]1 587076592 XFONOPQLOOJXMB-UHFFFAOYSA-N 333.782 4.249 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCCC2=O)cc1C 587900369 NVAPJOSZOQEVNY-UHFFFAOYSA-N 339.822 4.184 30 1 EIEF Cc1ccc(C(=O)NO)cc1NCc1ccc(-c2ccccc2)cc1 1772656456 BOTCGIHEDMLQAP-UHFFFAOYSA-N 332.403 4.393 30 1 EIEF CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=CC(=O)C(N)=CC1=O 2356421439 KLKKCYLRGDKDCZ-OOBDGNPPSA-N 327.468 4.096 30 1 EIEF C=C[C@]1(C)CC[C@H]([C@]2(C)O[C@@H]2C=C[C@@](C)(CO)OC)C[C@H]1C(=C)C 2356655691 KNRYDHYIBCELSZ-QHOCJJNXSA-N 334.500 4.282 30 1 EIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@@]4(C)[C@H]3CC[C@@]21C 3995674 POZRVZJJTULAOH-NWUMPJBXSA-N 337.463 4.221 30 1 EIEF CC1=CC[C@H]2[C@H](C1)c1c(O)cc(CC#CCCCN)cc1OC2(C)C 27750192 FOTUIMIDQCPQEW-ROUUACIJSA-N 339.479 4.288 30 1 EIEF CCCCC[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 238768260 HVBMOWIJGLUCFB-CYFZWFKNSA-N 348.483 4.145 30 1 EIEF C#CCOc1ccccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587522415 LSKOZTPZBLDQPZ-NRFANRHFSA-N 332.399 4.284 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(C2OCCCO2)c1 587905462 VUQUBDCZTBMKAJ-UHFFFAOYSA-N 328.795 4.184 30 1 EIEF Cc1ccc(/N=C/c2ccc3cc2OCC#C/C=C\C#CCO3)cc1 28901208 RXVGKXHGHMEAKO-PBTAEXIGSA-N 327.383 4.080 30 1 EIEF CC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]nc(F)c3c1C2 34633802 YPJXERWSOZSIOO-INIZCTEOSA-N 338.304 4.333 30 1 EIEF N=C(N)N/N=C/c1c2ccccc2c(Cl)c2c(Cl)cccc12 45201087 XTVPOELGHZRNBV-ODCIPOBUSA-N 331.206 4.117 30 1 EIEF C/C(=C/c1cc2cc3ccc(=O)oc3cc2o1)C1=CC(=O)C(C)(C)O1 95613151 CGAKONNICJEXJA-WDZFZDKYSA-N 336.343 4.204 30 1 EIEF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCCCC#N 100871181 XKDFSTVBCWLGSK-DQLDELGASA-N 326.484 4.390 30 1 EIEF CO/N=C(/C1=NOCC1)c1ccccc1COc1cc(C)ccc1C 103183354 FFGZDIZABIWTSP-LSDHQDQOSA-N 338.407 4.009 30 1 EIEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@H](OC(=O)[C@@H](C)CC)C[C@H]12 257436786 HNBSPEQFYAYDLE-KZUVLEKJSA-N 332.440 4.119 30 1 EIEF endogenous,in-man Cc1cc(Br)ccc1OCc1nc2ccc(C#N)cc2[nH]1 586980676 DGWDQOZGJUOQPM-UHFFFAOYSA-N 342.196 4.085 30 1 EIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1cc(C)oc1C)CC2=O 587466603 AONFHWUUYXBVMV-FQEVSTJZSA-N 339.391 4.329 30 1 EIEF Cc1c([C@@](O)(C2CCC2)C(F)(F)F)ccc(C#N)c1C(F)(F)F 653869523 FLKGCAFFTSCJKE-ZDUSSCGKSA-N 337.263 4.436 30 1 EIEF C=C(CCOc1c(OC)ccc2ccc(=O)oc12)CC[C@@H]1OC1(C)C 13481635 JAGMYAMZYBUFTH-INIZCTEOSA-N 344.407 4.084 30 1 EIEF biogenic N#Cc1c(NC(=O)C2CC2)nc(-c2ccccc2)nc1-c1ccccc1 29063624 DFTKRASYORLXLM-UHFFFAOYSA-N 340.386 4.031 30 1 EIEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCC[C@@H]2C)c(C)c1 72185067 MLKLNBZKQPMIQJ-VFOOBRQFSA-N 339.439 4.419 30 1 EIEF C#C[C@H](OC(=O)C[C@H]1[C@@H](/C=C/Br)C1(C)C)/C(C)=C/CC 103216073 KPNCYCHZDSRTSF-FEXIUOCXSA-N 339.273 4.459 30 1 EIEF COc1cc(CC(=O)C2=C(C)CCCC2(C)C)cc(OC)c1OC 1857644308 VXNQPROTVWYILM-UHFFFAOYSA-N 332.440 4.351 30 1 EIEF CC(=NO)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356418834 YKHJTCURCFKNBU-BCRJPVCJSA-N 345.483 4.100 30 1 EIEF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2CC2=CC(=O)C[C@@H](C)[C@]21C 2356443356 JEONCFNJWWERCQ-CFSSXQINSA-N 328.408 4.236 30 1 EIEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC1=COCC1=O 2356466863 VMZPMMHURNQRAH-DJABAAGCSA-N 332.440 4.113 30 1 EIEF C=C1[C@H]2C[C@@H]([C@H](C)C(=O)OC)CC[C@@]2(C)CC[C@H]1OC(=O)C=C(C)C 2356658531 VQEVSNYFKSGYRB-BKXHUWGXSA-N 348.483 4.446 30 1 EIEF Cc1ccc(NC(=O)CN2C[C@H](C)S/C2=N\C2CCCCC2)cc1 101898768 KLTCGYLHXHCJLK-AYAKEVCGSA-N 345.512 4.060 30 3 EIEF CCCC(=O)[C@H]1CC[C@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188959 ZIZRSVHTMRKGGZ-TWVDJZNCSA-N 343.511 4.271 30 1 EIEF COc1ccc2nc(C)cc(N/N=C/c3ccc(N(C)C)cc3)c2c1 42921848 BBNJBDBOARILOO-FYJGNVAPSA-N 334.423 4.064 30 1 EIEF C[C@@]1(c2ccc(C#N)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587509598 ZYOOMFAVHYEEDY-NRFANRHFSA-N 335.378 4.457 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(C(=O)O)cc1F 587915617 QPOCLOJCWYOBSW-UHFFFAOYSA-N 339.149 4.239 30 1 EIEF O=C1CCCC(O)=C1C(=O)c1cccc(OCc2cccc(F)c2)c1 1857605145 HBFXLNOFSCQGBV-UHFFFAOYSA-N 340.350 4.153 30 1 EIEF CCCCCC=C[C@H](O)[C@H]1O[C@H]1CCCCCCCC(=O)OC 2356526928 PDGUXIIVPKODNL-JENIJYKNSA-N 326.477 4.155 30 1 EIEF CCOC(=O)/C(=C\Nc1ccc(F)cc1)C(=O)c1cccc(Cl)c1 28701942 YOUMUYYGHWKNIJ-WJDWOHSUSA-N 347.773 4.221 30 1 EIEF N#Cc1c(Cl)nc(N2C3CCC2CC3)c(C#N)c1-c1ccccc1 58568624 VGORFNIIAFGEBL-UHFFFAOYSA-N 334.810 4.277 30 1 EIEF COc1ccc(/C=C/C(=N\O)c2ccc(Br)cc2)cc1 84596844 DZISLAFUCQZBIL-KOWFSFSHSA-N 332.197 4.349 30 1 EIEF CCc1ccccc1OCc1ccccc1/C(=N/OC)c1ccon1 98084037 OTBDUIZKZZIQNY-XDOYNYLZSA-N 336.391 4.215 30 1 EIEF COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@H]1c1cccc(N=[N+]=[N-])c1 100025579 AEFIWSDOHOQIFW-NWCRWOLESA-N 342.355 4.050 30 1 EIEF CCCCCCCCCCCCC(F)(F)[C@H](O)C[C@H](O)[C@H](C)N 204910414 HQWAUYHNHPPBJG-YESZJQIVSA-N 337.495 4.392 30 1 EIEF C=CCc1c(O)c(OC)cc2c1O[C@H](c1ccc3c(c1)OCO3)[C@H]2C 238736624 FQNCUTFRYXECPL-WLRWDXFRSA-N 340.375 4.095 30 1 EIEF biogenic,in-vitro Cc1cc(C#Cc2nc3cc(Cl)cc(C)c3[nH]2)ccc1[N+](=O)[O-] 587262398 RIAQBCXLRIBEBB-UHFFFAOYSA-N 325.755 4.141 30 1 EIEF CCNc1cc(C#Cc2cc(Cl)ccc2OC)ccc1[N+](=O)[O-] 587902421 TYBWQAGILSUWKF-UHFFFAOYSA-N 330.771 4.088 30 1 EIEF C#CCOc1c(OC)cccc1[C@@H]1c2ccccc2C[C@H](C)N1CCC 963233521 UPTFYRQAZMDCRA-JTSKRJEESA-N 349.474 4.453 30 1 EIEF CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@]34C[C@@H]5[C@H](C[C@H]32)[C@]5(C)C4)[C@]1(C)C=O 2356381213 DJWQSERDJVSXTP-LGHDIGCESA-N 344.495 4.386 30 1 EIEF C=C(C)[C@H]1Oc2c(OC)cc(C(C)=O)cc2[C@@H]1OC(=O)C=C(C)CC 2356651534 QVXCNIQRSJMGJY-QUCCMNQESA-N 344.407 4.176 30 1 EIEF C=C1CC[C@@]2(NC)[C@H]3[C@H](CC[C@H]2C)[C@H](C)C[C@H](CC(C)(C)NC=O)[C@@H]13 2356837773 LMUFBOIZIIIUEV-KXXRVGCSSA-N 346.559 4.144 30 1 EIEF CO/N=C(\c1ccc(Cl)cc1)C1(c2ccccc2C(=O)O)CC1 72937908 HTXQNLKDOSWQKU-CAPFRKAQSA-N 329.783 4.121 30 1 EIEF CCCOc1ccc(C#Cc2ccc([C@H](C)CNC(C)=O)cc2)cc1 113234130 NGOZJNVINLFWHK-QGZVFWFLSA-N 335.447 4.115 30 1 EIEF C=C(C)[C@@H]1Cc2cc(C(=O)CC(=O)/C=C\c3ccc(O)cc3)ccc2O1 238760022 BPFFBZOLNXKASW-AEZSJILPSA-N 348.398 4.127 30 1 EIEF N#Cc1ccccc1SCc1nc2cc(C(F)(F)F)ncc2[nH]1 586964700 KDIOKXVCVOWSPD-UHFFFAOYSA-N 334.326 4.141 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccc(F)c1)([C@H](C)CC#N)O2 587387032 ZACPPEYFRDLROX-XCLFUZPHSA-N 338.382 4.127 30 1 EIEF CCCCCCC[C@]1(C(=O)O)CC(=O)c2ccc(O)c(CCC)c2O1 587492781 YMYYPSBBAXMPAC-HXUWFJFHSA-N 348.439 4.494 30 1 EIEF N#Cc1c(-c2ccccc2OC(F)F)[nH]c2cccc([N+](=O)[O-])c12 587645758 CRFKNTJEXZLPJP-UHFFFAOYSA-N 329.262 4.216 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(CO)cc1C(F)(F)F 587913944 PJTRWGHKDKKEOM-UHFFFAOYSA-N 340.728 4.260 30 1 EIEF CC[C@H](C)CC(=O)Oc1ccc([C@@H]2O[C@@H]2COC(=O)CC(C)C)cc1 2356669527 GBPPJYKZXGTQRC-NQYLQCIDSA-N 348.439 4.057 30 1 EIEF CCCCC[C@H]1C(=O)C=C[C@H]1/C=C/[C@H](O)C/C=C\CCCC(=O)O 169622152 HZNAHHXOHNFXDH-INZCJKSWSA-N 334.456 4.056 30 1 EIEF C=CCn1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c2ccccc21 587391169 PVHLQIHKTYBCCW-HXUWFJFHSA-N 332.403 4.424 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cc(C=O)on2)cc1 587906512 ISVSVDYOHFUQSE-UHFFFAOYSA-N 337.762 4.216 30 1 EIEF CCCCCCCCCCCCC(=CC(=O)O)[C@H]1CCNC(=N)N1 2356356623 MNCKTRSMTZYPEE-QGZVFWFLSA-N 337.508 4.195 30 1 EIEF O=C1C[C@@H](c2ccccc2)OC(O)=C1SCCc1ccccc1 6579532 TXSWBUFGOMBIFW-KRWDZBQOSA-N 326.417 4.420 30 1 EIEF C=C(C)[C@H]1CCC(C)=C/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 14588452 FXRLOGGXKYBOLT-MIKWNVPKSA-N 330.344 4.203 30 1 EIEF CC1=NC(C)=C(C(=O)OC(C)(C)C)[C@H](c2ccc(F)cc2F)[C@H]1C#N 169724012 OLYLABNIOGGYCQ-WMLDXEAASA-N 346.377 4.278 30 1 EIEF C=C(C)[C@H]1CC[C@@]23C[C@H](CC[C@H]2[C@]1(C)CCC(=O)O)[C@@H](CC#N)C3=O 473130647 LHLQKSXZSGYOME-DLEQHHMNSA-N 343.467 4.359 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(/C=C/C(C)=O)c1 587915440 OHJNAIRJXDCNJX-ZZXKWVIFSA-N 328.770 4.490 30 1 EIEF C[C@]12C[C@@H]3O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CCC21OCCO1 1857623049 XDGWFGIXONLAIR-CLMHFKQQSA-N 332.484 4.150 30 1 EIEF C=C1CC[C@H]2[C@]3(C)CCC[C@]2(C(=O)OC3)[C@H]1CC(=O)c1ccoc1 15158618 MMJRZYRMOZZOKA-UUXHPUJUSA-N 328.408 4.168 30 1 EIEF COc1ccc([C@@H](/C(O)=N/C2CCCC2)N2CCC[C@@H](C)C2)cc1 82130975 ZZHFTMFQSLAOAG-BEFAXECRSA-N 330.472 4.367 30 1 EIEF CON=C(c1ccon1)c1ccccc1COc1cc(C)ccc1C 472820251 UBLPAOGIIRWCOL-UHFFFAOYSA-N 336.391 4.269 30 1 EIEF C=C1C(=O)O[C@@H]2/C=C(\COC(=O)[C@@H](C)CC)CC/C=C(\C)CC[C@@H]12 523042202 RPZZCZXZKOSGHY-RLUIJSTLSA-N 332.440 4.120 30 1 EIEF biogenic Fc1cccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586910503 PWSXJSSRNOGWMA-IBGZPJMESA-N 344.430 4.352 30 1 EIEF Cc1cc(Cl)ccc1C#Cc1nc2cc(Br)ncc2[nH]1 587067287 RUWYKTSRMSVCDW-UHFFFAOYSA-N 346.615 4.082 30 1 EIEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)[C@H](O)CCC(C)(C)[C@H]1C[C@@H]3OC(C)=O 2356581269 QKHDLDUUJNERQH-NFSHQBGTSA-N 346.511 4.488 30 1 EIEF O=C(C(=C1SCCCS1)n1ccnc1)c1ccc(Cl)cc1 5974069 RSNPSAOFCQBKJM-UHFFFAOYSA-N 336.869 4.416 30 1 EIEF CCSC[C@](C)(O)c1cc2cc(C#N)c(C(F)(F)F)cc2n1C 28817087 FNDDBDJIGSGNEU-HNNXBMFYSA-N 342.386 4.029 30 1 EIEF CC1=C(C)C(=O)C([C@H](CCCCC(=O)O)c2ccccc2)=C(C)C1=O 43260157 QVLUSSRWAAFKTN-QGZVFWFLSA-N 340.419 4.220 30 1 EIEF CCN(CC)c1ccc2c(-c3ccc(F)cc3)c(C#N)c(=O)oc2c1 66066494 CXNWAFMHIAUNBY-UHFFFAOYSA-N 336.366 4.317 30 1 EIEF N#C[C@H]1Cc2sccc2C2(CCN(CC3CCCCC3)CC2)O1 84713145 KHLFGIKNYOGXSQ-MRXNPFEDSA-N 330.497 4.084 30 1 EIEF CO/N=C(\c1ccno1)c1ccccc1COc1cc(C)ccc1C 103183343 IYPXYBLSVCIOFX-XDOYNYLZSA-N 336.391 4.269 30 1 EIEF O=[N+]([O-])c1cccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586904043 YMWUSRVDEDPJSR-UHFFFAOYSA-N 329.315 4.131 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](CC(C)(C)C#N)N1 587733588 OUUQSBHYLDGVAH-JOYOIKCWSA-N 325.225 4.103 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1CNC1CC1 587914609 DRSYXJGUIXQEMD-UHFFFAOYSA-N 329.802 4.140 30 1 EIEF COc1cc(/C=C\c2ccc3c(c2)c(C#N)cn3C)cc(OC)c1OC 1857649164 YGZICNGZNOVCIZ-WAYWQWQTSA-N 348.402 4.246 30 1 EIEF CCC(NC(=O)Nc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F 3188743 CNQKVQKMSSLRRS-UHFFFAOYSA-N 332.219 4.221 30 1 EIEF biogenic Cc1ccc(-c2nc3ccc(Br)c(F)c3[nH]2)cc1C#N 587189114 YGZDMWDSAWQAAQ-UHFFFAOYSA-N 330.160 4.312 30 1 EIEF CCOc1ccc([N+](=O)[O-])cc1C#Cc1cc(Cl)ccc1OC 587901383 AKZAMSZDVOCLPV-UHFFFAOYSA-N 331.755 4.055 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(O)c(C(C)=O)c1 587903985 XVTQNHKFQLSHHG-UHFFFAOYSA-N 335.186 4.310 30 1 EIEF CCc1nnc(-c2cccc(C#Cc3cc(Cl)ccc3OC)c2)o1 587904874 BBBARIWMUWMWPK-UHFFFAOYSA-N 338.794 4.361 30 1 EIEF CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C 2356443616 RFVDAQVCSYMNTE-DSJDWBEOSA-N 328.408 4.226 30 1 EIEF CN1CC[C@@H](c2c[nH]c3ccc(-n4ccc5cc(C#N)ccc54)cc23)C1 26467452 GICLBCNIUVZSAV-QGZVFWFLSA-N 340.430 4.403 30 1 EIEF CNCC[C@@H](Oc1cc(C(F)(F)F)ccc1C#N)c1ccccc1 71295985 SKDZJHOZNBMINM-MRXNPFEDSA-N 334.341 4.307 30 1 EIEF O=C1C/C(=N\c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1 169693818 HKWCLPNHPIXUSM-XMHGGMMESA-N 333.174 4.029 30 1 EIEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43[C@H]3CS3)[C@H]1CCC2=O 253695826 ZSIYAFPOXRGFRA-QPIKJRODSA-N 330.493 4.183 30 1 EIEF N#C[C@H](F)[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587503683 INYWMJCNIPZNIA-PZJWPPBQSA-N 335.378 4.288 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C[C@H](O)C2CC2)cc1 587906260 WWDGVOXACBAYGL-IBGZPJMESA-N 326.823 4.062 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(OC[C@H]2CCCO2)cc1 587907034 CETSDXWSQBIVKC-LJQANCHMSA-N 342.822 4.306 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc2c(cc1C)O[C@H](C)CN2 587908200 WAWRUCGCDGDIEU-CYBMUJFWSA-N 327.811 4.250 30 1 EIEF CCOC(=O)/C(=C\Nc1ccc2sc3ccccc3c2c1)[N+](=O)[O-] 1772601458 LAUGDEQHPWJDTC-GXDHUFHOSA-N 342.376 4.148 30 1 EIEF N#Cc1nc(Nc2cc(Cl)cc(Cl)c2)nc(NC2CCCC2)n1 13831587 HBXAJZNNFYLNIS-UHFFFAOYSA-N 349.225 4.148 30 1 EIEF C[C@H]1CC(=O)C([C@H]2C3=C(C[C@@H](C)CC3=O)Oc3ccccc32)=C(O)C1 40395239 GQTMLZPUUQYDFV-UFYHVXEKSA-N 338.403 4.227 30 1 EIEF COc1ccc(CN(Cc2cccnc2)Cc2ccc(C#N)s2)cc1 96270191 CXIVQKSVSIGZOL-UHFFFAOYSA-N 349.459 4.226 30 1 EIEF CCCCCC[C@@H]1O[C@H](OCCC)C=C(CN2CCCCC2)C1=O 103168920 ZNDLHXWTCKUNEG-OALUTQOASA-N 337.504 4.090 30 1 EIEF C=C(C(=O)OC)[C@H]1CCC(C)=CCC[C@@](C)(O)C=CC[C@@]2(C)O[C@@H]2C1 254143374 HRPMNAKVKOFOIM-UYWIDEMCSA-N 348.483 4.097 30 1 EIEF Cc1c(C(=O)c2coc3cc(C#N)ccc23)cnn1-c1ccc(F)cc1 587278008 JZINNEIVBAKTPR-UHFFFAOYSA-N 345.333 4.169 30 1 EIEF C[C@]1(c2ccc(C#N)cc2F)NCCc2c(Cl)cc(Cl)cc21 963127097 ZBICADYCSVNWGD-QGZVFWFLSA-N 335.209 4.413 30 1 EIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@@]4(C)C2=C[C@@H](O)[C@H]1C3 2356404364 MCFNXWDPOQPFGY-UYELZLHISA-N 330.468 4.019 30 1 EIEF C=C(C)[C@H]1CCC(C)=CCC[C@@]23O[C@@H]2Cc2cc(O)cc1c2OC3=O 2356623087 AWOVISOYRCXMSL-HGHGUNKESA-N 340.419 4.171 30 1 EIEF C[C@H](Cc1c[nH]cn1)/N=C(\c1ccccc1)c1ccc(Cl)cc1O 27328955 FKYLVGMVEPQKTK-AIKVESQPSA-N 339.826 4.237 30 1 EIEF CC(=O)ON(/C=C\C(=O)c1ccc(Cl)cc1)Cc1ccccc1 38421415 IFVSFNGXVNOLRQ-QXMHVHEDSA-N 329.783 4.017 30 1 EIEF C=CCN1CCC(COc2nc3scc(C)c3n3cccc23)CC1 40900760 DOJRNHUBECKGQD-UHFFFAOYSA-N 341.480 4.134 30 1 EIEF S=C(/N=C(\Nc1ccccc1)c1ccccc1)NCc1ccccn1 84617122 OGMDNJUJMVZJOL-UHFFFAOYSA-N 346.459 4.015 30 1 EIEF COc1nc(-c2nc3ccccc3n2C)cc(-c2cccs2)c1C#N 96922210 AYONFBRLRMJDLF-UHFFFAOYSA-N 346.415 4.244 30 1 EIEF COc1ccccc1NC(C)=C1C(=O)CC(c2ccc(C)cc2)CC1=O 169347536 HDDAUCNAMSJPHK-UHFFFAOYSA-N 349.430 4.405 30 1 EIEF N#Cc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1F 587143419 RLFAUBKRAYDMHC-UHFFFAOYSA-N 339.333 4.337 30 1 EIEF N#Cc1ccc2c(C(=O)c3cc(Br)cs3)coc2c1 587279965 XAQUWVIZYHEIFO-UHFFFAOYSA-N 332.178 4.359 30 1 EIEF CC(C)[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340854 WATZZNKGRAREMV-ICSRJNTNSA-N 339.366 4.199 30 1 EIEF CCCc1c(O)ccc2c1O[C@](C)([C@@H](C#N)c1ccccc1)CC2=O 587467200 DSMNIYWDMOPKIB-UWJYYQICSA-N 335.403 4.376 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(C)nc2nc(O)ccc2c1C 587902979 HBQIQUOZNUDJSQ-UHFFFAOYSA-N 338.794 4.014 30 1 EIEF Cc1ccc(C(=O)/C=C/c2nc3c(Cl)cnc(Cl)c3[nH]2)cc1 587967199 MIIPVGDQCMAIPU-VOTSOKGWSA-N 332.190 4.469 30 1 EIEF CC(C)=C[C@H](O)CC(C)=CCCC(C)=CCC[C@@H]1C(=O)O[C@H]2O[C@H]12 2356501789 MWCBIZFZQBYZJE-PNYFIKQUSA-N 334.456 4.055 30 1 EIEF CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 5100962 MXBPETZDYZQBHK-FQEVSTJZSA-N 336.391 4.197 30 3 EIEF N#CC[C@H]1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1 13491892 LDLSIQAJNCKDBV-FQEVSTJZSA-N 332.447 4.033 30 1 EIEF C/C(O)=N\c1ccc(-c2nnc3ccc(-c4cccc(O)c4)cn23)cc1 82082839 FISGCWVZQAEFOW-UHFFFAOYSA-N 344.374 4.377 30 1 EIEF CC(=O)O[C@H]1CCCc2ccc(/N=C/N3CCc4ccccc4C3)cc21 101103224 ASMHEURTLBOCKH-GQBVICOWSA-N 348.446 4.345 30 1 EIEF CCOc1cc(-c2cccc(F)c2)nn1-c1oc(C(C)C)nc1C#N 587871213 CVSXWQRLRABCCC-UHFFFAOYSA-N 340.358 4.060 30 1 EIEF Cn1c(C#N)ccc1-c1ccc2c(c1)CCC[C@]2(O)c1ccccc1 35286186 MRIHHAUNURZCOR-QFIPXVFZSA-N 328.415 4.136 30 1 EIEF Cc1cc(C)c(Nc2ccc(=O)n(Nc3ccc(C#N)cc3)c2)c(C)c1 72121305 JDJCEYQCUYBYBZ-UHFFFAOYSA-N 344.418 4.264 30 1 EIEF CN(C)[C@]12C/C(=N\O)[C@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 253695202 DNCKKEOERMCILA-MXJWHTQFSA-N 334.463 4.498 30 1 EIEF C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)[C@H]2c1ccc(F)cc1 299847719 OABLDTPYTVHIRK-SLAYPKMVSA-N 339.410 4.019 30 1 EIEF Cc1ccc(SCc2nc3cc(Cl)nc(C#N)c3[nH]2)c(C)c1 586963338 IEFBLOQKOPXFAS-UHFFFAOYSA-N 328.828 4.392 30 1 EIEF CC[C@H](Oc1ccccc1F)c1nc2cc(Cl)nc(C#N)c2[nH]1 587155176 KCBNQYABBTUMHX-LBPRGKRZSA-N 330.750 4.152 30 1 EIEF C[C@]1(CCCC=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354110 MWCOZSKDOKRKAL-AZUAARDMSA-N 342.366 4.018 30 1 EIEF CNC1=C(C)C(=O)C2=C(C1=O)[C@H](C)CC[C@H]2[C@H](C)CCC=C(C)C 2356824125 GSORFRNXLQSJIO-FMKPAKJESA-N 329.484 4.357 30 1 EIEF COC(=O)[C@H](C)Oc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1 169345896 BYNIMNSLXLCCIP-TZIYXEQSSA-N 349.386 4.004 30 1 EIEF N#Cc1cc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2cc1C(F)(F)F 586883796 DPWVNLPJXJAHFN-VWYCJHECSA-N 345.324 4.092 30 1 EIEF Cc1cc(Cc2nc3cccc(C#N)c3[nH]2)ccc1Br 586976349 IKRBTKWOLJMARY-UHFFFAOYSA-N 326.197 4.096 30 1 EIEF CCc1cc(OCc2nc3cc(C#N)c(C#N)cc3[nH]2)ccc1Cl 587052657 GGTSJXNIBRZRLW-UHFFFAOYSA-N 336.782 4.101 30 1 EIEF COc1cc(C(=O)c2coc3cc(C#N)ccc23)ccc1OC(F)F 587277877 GRVWHQHXODIHKW-UHFFFAOYSA-N 343.285 4.145 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(CN2CCCC2)cc1 587906215 UYKWIGGHJHJZOF-UHFFFAOYSA-N 325.839 4.344 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(CN2CCCC2)c(F)c1 587916381 JVLOUMNQCWHCED-UHFFFAOYSA-N 343.829 4.483 30 1 EIEF C=CCC1(CC=C)C[C@@H](Cc2cnccn2)N(C(=O)OC(C)(C)C)C1 61931522 QAVGJJLENOIWCZ-QGZVFWFLSA-N 343.471 4.167 30 3 EIEF COc1cccc(NC(=S)N/N=C/c2cccc3ccccc23)c1 6406604 WYCNVUQTZJEFKP-DEDYPNTBSA-N 335.432 4.169 30 1 EIEF CC(/C=C/c1ccccc1)=N\OCC(=O)Nc1ccc(Cl)cc1 49088118 CLCZNMUGCUZQSR-DBVLCOFHSA-N 328.799 4.384 30 1 EIEF Oc1ccc(/N=C(/Cc2ccc(F)cc2)c2ccc(O)cc2O)cc1 49777337 IWKQDTLEGCYMRS-QOCHGBHMSA-N 337.350 4.306 30 1 EIEF O=C1C=CC2(C=C1)OC[C@H](c1cccc(-c3ccc(Cl)cc3)c1)O2 96916828 GQTBNSIYTSYSNY-LJQANCHMSA-N 338.790 4.486 30 1 EIEF C[C@@]1(CCCC=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354113 MWCOZSKDOKRKAL-QUCCMNQESA-N 342.366 4.018 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCCC#N)N1 587736011 YBRNYCFMFQUNJW-BMIGLBTASA-N 325.225 4.031 30 1 EIEF CCCOc1ccc(C#Cc2ccc(CC[C@H](C)NC(C)=O)cc2)cc1 113410971 WVEVUHOBAPBSJI-SFHVURJKSA-N 349.474 4.332 30 1 EIEF COc1cc(CCCCC(=O)/C=C/c2ccc(O)cc2)ccc1O 299837083 PIRRBULOVOTDAH-UXBLZVDNSA-N 326.392 4.102 30 1 EIEF CCCCCCCC(=O)NCCCc1nc2cc(F)c(F)cc2[nH]1 587228143 JMFFJQDGFAXDKF-UHFFFAOYSA-N 337.414 4.250 30 1 EIEF CCc1cc2c3ccccc3n(C(C)C)c2c2c1C(=O)[C@H]1O[C@H]1C2=O 1857565561 GPXYNEVULMFOGI-RTWAWAEBSA-N 333.387 4.084 30 1 EIEF CCCCC[C@@H]1O[C@@H]1C=C[C@@H](O)CCCCCCCC(=O)OC 2356320086 FDTOYUCBNJBGLQ-OKZBNKHCSA-N 326.477 4.155 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)OC)C2=C[C@@H](O)[C@H]1C3 2356404361 MCFNXWDPOQPFGY-CLNCKLIYSA-N 330.468 4.019 30 1 EIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@]4(C)[C@@H]2C[C@@H](O)[C@H]1C3 2356631718 LUNFPDFYIVVHLQ-ADDDSGAWSA-N 332.484 4.099 30 1 EIEF COc1ccc(C#Cc2ccc(C3=CC(=O)CC(C)(C)C3=O)cc2)cc1 61921077 PVJKYOFNPZLCJZ-UHFFFAOYSA-N 344.410 4.047 30 3 EIEF CO/C1=C/C(=O)CCc2cc(OC)cc(c2)Oc2ccc(cc2)CC1 15252562 AWWQEQKBBNXGGQ-CPNJWEJPSA-N 338.403 4.466 30 1 EIEF CC(C)n1c(=O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c2ccccc21 84603202 XIINXGXOOLPWAA-UHFFFAOYSA-N 345.324 4.264 30 1 EIEF Cc1cc(O)c(C(=O)/C=C/c2ccccc2[N+](=O)[O-])c(C)c1Cl 96924168 QQGHOZDGFWEZJB-BQYQJAHWSA-N 331.755 4.467 30 1 EIEF COc1cc2c3c(c1)O[C@@](C[C@@H](C)C#N)(c1cccc(C)c1)[C@@H](C2)C3=O 587426560 DDJOJCQHSMREMS-GHNFSYLKSA-N 347.414 4.196 30 1 EIEF CCNC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1Cl 587902537 YCVBDHQJZJHBFV-UHFFFAOYSA-N 348.229 4.152 30 1 EIEF Cc1oc(N)c(C#N)c1[C@@]1(C)NCCc2cc(-c3ccccc3)ccc21 962674266 VYZYKIHNAMQDDP-QFIPXVFZSA-N 343.430 4.118 30 1 EIEF O/N=C1/c2ccccc2O[C@H](c2cccc(Cl)c2)[C@@H]1n1ccnc1 1772613489 XGNNKFNOAKZDNO-APMOVYBFSA-N 339.782 4.090 30 1 EIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3C(=O)C=C4C(Cl)=CCC[C@]4(C)[C@@H]3CC[C@@]21C 61946674 IVKVYFCWVLOXRI-BBCKRIEKSA-N 344.882 4.225 30 3 EIEF CC(=O)C1=C(C)N(CC(C)C)C(=S)N[C@@H]1c1cccc(Cl)c1 199727095 SDJHBBHOTAWUQA-MRXNPFEDSA-N 336.888 4.090 30 3 EIEF C=C1CC[C@H]2[C@@]3(C)CCC[C@@]2(COC3=O)[C@@H]1CC(=O)c1ccoc1 34827719 NELUXAHWLQZBLF-MCYKXBRJSA-N 328.408 4.168 30 1 EIEF biogenic C=CCC(O)(CC=C)c1ccc(OCCCN2CCCCC2)cc1 59813035 SRYJREKTTRLSIX-UHFFFAOYSA-N 329.484 4.281 30 1 EIEF CN1[C@@H]2CC[C@@H]1CC(Oc1ccc(C#N)cc1)(c1ccc(F)cc1)C2 101492398 VYWBQSPRDTZVQD-RTBURBONSA-N 336.410 4.228 30 1 EIEF C=CCc1cc(OC)c(O)c(Oc2cc(CC=C)cc(OC)c2O)c1 238788570 RNTCLCBMCDZPHW-UHFFFAOYSA-N 342.391 4.364 30 1 EIEF C#Cc1cccc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)c1 586880989 RCBKBACDHXEGRN-UHFFFAOYSA-N 333.135 4.252 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnn(CCc2ccccc2)c1 587909420 RDCZHVBMTDLYJA-UHFFFAOYSA-N 336.822 4.188 30 1 EIEF COc1ccc(/C=N/Nc2nc3cccc(C)c3s2)c(OC)c1 1772627318 GGMJRQSXEWRPQH-VCHYOVAHSA-N 327.409 4.068 30 1 EIEF CCCCCCCCCC(=O)OCc1cn(-c2ccccc2)nn1 1857752605 FTKKFYPKYXBEFE-UHFFFAOYSA-N 329.444 4.451 30 1 EIEF CCCCC[C@@H]1O[C@H]1C=C[C@H](O)CC=CCC=CCCCC(=O)O 2356348035 WLMZMBKVRPUYIG-QYZOEREBSA-N 336.472 4.399 30 1 EIEF C=C[C@]1(C)CC[C@H]2[C@@]3(CC(C)=O)CCCC(C)(C)[C@@H]3C[C@@H](O)[C@@]2(O)C1 2356538511 GZWVVGOLQXOTFY-DJNRTHQISA-N 348.527 4.266 30 1 EIEF CCCN/C(=N\O)c1ccc(C)nc1Oc1cccc(C(C)C)c1 72103656 KKVZNFMLTUFRJQ-UHFFFAOYSA-N 327.428 4.441 30 1 EIEF CC1=C(O)[C@](C)(Cc2ccc(C(=O)c3ccccc3)cc2)SC1=O 101146085 UFODZZQNTKUHLF-FQEVSTJZSA-N 338.428 4.324 30 1 EIEF CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/c2ccccn2)=C1O 101510330 NVFYHANSBCMKIF-SSDVNMTOSA-N 348.358 4.031 30 1 EIEF O=C(O)CCCC#CC#C/C=C\CCCCC#C/C=C\Br 164963373 FBQBLKRYQBDOAU-XAAUWTRYSA-N 347.252 4.277 30 1 EIEF C[C@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@@H]1CC[C@@]21CC[S@@](=O)O1 253684026 JECGQPIFTAOVLD-VOSKCVMKSA-N 346.492 4.015 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1cccc(Cl)c1)O2 587378273 NGOMUWAMXFRYIU-GOSISDBHSA-N 326.783 4.005 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C2=NC(C)(C)CO2)cc1 587906867 WQJFXJORPASUSG-UHFFFAOYSA-N 339.822 4.304 30 1 EIEF CN(C)c1ccc2c(c1)C=CC(=CC=C1C=C(Cl)C=CC1=O)N2C 1911576795 NUVWEJMSSQDNPD-UHFFFAOYSA-N 338.838 4.288 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)COC(C)=O)[C@@H]2CC[C@H]1[C@@H]3O 2356614343 QLKIDMAQBRGVKC-DHGBTQKMSA-N 346.511 4.489 30 1 EIEF CCCCC[C@H](O)/C=C\[C@@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O 5513179 BGKHCLZFGPIKKU-QLCXLFSVSA-N 336.472 4.280 30 1 EIEF biogenic,in-vitro C=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(Cl)cc1)CC2=O 40379819 FUALIEHRQJHCMG-INIZCTEOSA-N 330.767 4.186 30 1 EIEF CSc1ccc(SCNC2=CC(=O)c3ccccc3C2=O)cc1 103131094 IRWLWGSDGYBEPE-UHFFFAOYSA-N 341.457 4.011 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(CC#N)cc2c1OCC=C2 587910414 ZIXRSNWHOHLVGF-UHFFFAOYSA-N 335.790 4.220 30 1 EIEF CN(C)c1ccc(/C=C2\COc3cc(Cl)cc(Cl)c3C2=O)cn1 653888019 LAPLVGZXNIUGFB-VZUCSPMQSA-N 349.217 4.113 30 1 EIEF CCCN1[C@@H](C)Cc2ccccc2[C@]1(C)c1ccc(C#N)c(S)n1 963241635 NCVBBELMTRYZIQ-VBKZILBWSA-N 337.492 4.162 30 1 EIEF Cc1ccc(COc2cccc(C(=O)C3=C(O)CCCC3=O)c2)cc1 1857581084 JUTMYYDCPQIHQY-UHFFFAOYSA-N 336.387 4.322 30 1 EIEF C=C1C[C@H](O)[C@H](C)[C@](C)(CCc2ccoc2)CC=CC=C1C(=O)O 2356606285 JWDPFPISPHBQDH-QSFXBCCZSA-N 330.424 4.133 30 1 EIEF C=C1C(=O)O[C@H]2CC(C(=O)O)=CCCC(C)=CCCC(C)=CC[C@H]12 2356806943 WBAJRHMNEUJKGC-MSOLQXFVSA-N 330.424 4.342 30 1 EIEF COc1ccc(-c2oc3c(c2C#CC(C)(C)O)[C@H](OC)CCC3)cc1 95570741 BYAIOQAAFYOOBR-QGZVFWFLSA-N 340.419 4.101 30 3 EIEF N#Cc1ccc(Oc2c3cc4c(cc3nc3occc23)OCO4)cc1 29044009 CMRNWWPYABRICP-UHFFFAOYSA-N 330.299 4.374 30 1 EIEF C=C(CCC1CCCCC1)[C@@H](O)Cc1c(O)cc(C)c(C=O)c1O 66073822 XXGWIUHKOOBSSM-SFHVURJKSA-N 332.440 4.039 30 1 EIEF CCCCCCCC[C@H]1O[C@@H](OC)C=C(CN2CCCCC2)C1=O 103177472 RVIJEDOAMUKUAO-RTBURBONSA-N 337.504 4.090 30 1 EIEF COc1ccccc1NC(C)=C1C(=O)CC(Cc2ccccc2)CC1=O 169344574 TUQSLKWBUWJHAX-UHFFFAOYSA-N 349.430 4.172 30 1 EIEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@H](C#N)CCCC1(C)C 587468653 JIFVUVMWIGTNLQ-RNODOKPDSA-N 327.424 4.399 30 1 EIEF COC(=O)c1c(-c2ccc(C#N)cc2)[nH]c2cc(Cl)c(F)cc12 587631265 ZCLNRELILJHEMS-UHFFFAOYSA-N 328.730 4.286 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(C#N)c2)N1 587732441 LPQOYBFDZVCVIH-DYZYQPBXSA-N 345.215 4.083 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2C#N)N1 587733684 PJJDCETYNGCPHX-BTDLBPIBSA-N 345.215 4.083 30 1 EIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)C=[N+]=[N-] 1857536672 LCUJWGFEKPBUNF-ZKHIMWLXSA-N 340.467 4.004 30 1 EIEF CC(C)=C[C@@H](O)C(=O)C(C)=CCCC(C)=CCc1cc(O)ccc1O 2356418656 RLXJEEFFCLVVPH-HXUWFJFHSA-N 344.451 4.209 30 1 EIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C[C@@H]1C(=O)C=C(OC)[C@@H]1O 2356794020 KWKDXTROJVIQQK-QTVBWEJTSA-N 332.484 4.265 30 1 EIEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2n1ccnn1 58666170 YIWNIULQOQYDHI-SQAAOVBZSA-N 337.467 4.261 30 1 EIEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1Cc1cn(CCC#N)nc12 253637809 DNLVYIGJMAWARZ-VMBXEPDQSA-N 347.462 4.072 30 1 EIEF N#Cc1nc(Cl)cc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c12 587079667 FRPNPKHEPMWADB-UHFFFAOYSA-N 342.189 4.139 30 1 EIEF N#Cc1ccc2nc(-c3ccccc3C(=O)c3ccc(F)cc3)[nH]c2c1 587163124 LADAQLWLUHBWTJ-UHFFFAOYSA-N 341.345 4.472 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](CC(C)(C)C#N)N1 587733586 OUUQSBHYLDGVAH-BXKDBHETSA-N 325.225 4.103 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](CCC#CC2CC2)N1 587821244 UCKKWNVPXBYFCH-NHYWBVRUSA-N 336.248 4.357 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc(Nc2ccccc2)nc1 587908254 OSFXOJKVJNIXQV-UHFFFAOYSA-N 335.794 4.282 30 1 EIEF C=C1[C@@H]2CCc3c(ccc(C(C)C)c3O)[C@@]2(C)CC[C@H]1C(=O)OC 2356516814 KQXBCLPCINRICY-KUDFPVQQSA-N 328.452 4.475 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c2oc(C)nc2c1 587907680 RSDVACLYKKOUNF-UHFFFAOYSA-N 342.738 4.106 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(F)c([N+](=O)[O-])c1 587915035 HYNCBAJJQADJEV-UHFFFAOYSA-N 340.137 4.449 30 1 EIEF COc1ccc(Cl)cc1C#Cc1nc(Br)ccc1F 587916586 NWHFBWYAVODGBB-UHFFFAOYSA-N 340.579 4.045 30 1 EIEF CC(=O)[C@@]1(C)CC[C@H]2[C@@H](CCC3=C(O)C(=O)CC[C@@]32C)[C@H]1CC#N 653766253 ALCXQONCKPPGQA-GWMHBNKLSA-N 329.440 4.113 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@@H](OC(=O)C(C)=CC)C[C@@H]12 2356617004 NGWGQJWDUGJASR-OKZBNKHCSA-N 330.424 4.039 30 1 EIEF CO[C@]12C=C(C)CC[C@@H]3O[C@]3(C)CCC=C(C)CC[C@@]13O[C@@]3(C)CO2 2356793127 HBGRXTLOSIOOGK-SSTJLMRISA-N 348.483 4.291 30 1 EIEF C/N=C(\S)[C@]1(c2ccc(-c3ccccc3)cc2)CCCC[S@@]1=O 13650996 RMRSWOBFCHZIDB-AUSIDOKSSA-N 343.517 4.440 30 1 EIEF CCCN(C)c1ccc(/C=C2\Cc3cc(OC)c(O)cc3C2=O)cc1 95564664 PHJVCFOYSADHPQ-MHWRWJLKSA-N 337.419 4.069 30 1 EIEF C#CCn1c(-c2ccc(C)cc2C)cs/c1=N\C(=O)c1ccccc1 207424899 IYMJQQDOUXTMNT-DQRAZIAOSA-N 346.455 4.208 30 1 EIEF C=CCc1cccc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c12 587039761 FOITYBPNFLZOPS-MSOLQXFVSA-N 335.476 4.238 30 1 EIEF Cc1cc(Cl)ccc1C#Cc1nc2cc([N+](=O)[O-])c(C)cc2[nH]1 587067425 ZNKHHZHLODFBRQ-UHFFFAOYSA-N 325.755 4.141 30 1 EIEF COC(=O)c1cc(Cl)c2[nH]c(-c3cccc([C@@H](C)C#N)c3)nc2c1 587189198 ZJMAQEYFICZPIH-JTQLQIEISA-N 339.782 4.297 30 1 EIEF O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccncc1)c1cc[nH]c1 1772622710 SXVVGZYLGNUDMA-VOTSOKGWSA-N 340.386 4.159 30 1 EIEF C=CCc1cc(C(=O)c2ccccc2)c(O)cc1OCCCCC#N 13650599 KJHKGASSUFJIAK-UHFFFAOYSA-N 335.403 4.424 30 1 EIEF C(#Cc1ccc2[nH]ccc2c1)CN1CCC(Cc2ccccc2)CC1 13813183 BNDIBKWJLYSUCC-UHFFFAOYSA-N 328.459 4.474 30 1 EIEF O=C(/C=C/c1ccccc1)c1ccc(OCCCc2cnc[nH]2)cc1 39177025 FNHGWTOPWMIMCK-MDWZMJQESA-N 332.403 4.317 30 1 EIEF CCCCCCCCCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 43706317 ZUVIHSFXFDCJKH-UHFFFAOYSA-N 343.519 4.165 30 1 EIEF C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@H]1c1cccc(F)c1 103522917 JPMFCOZMLFSMSL-SFHVURJKSA-N 341.382 4.363 30 1 EIEF CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OCC)c1 145519543 VRAMHGHOIUYJEO-KRWDZBQOSA-N 336.472 4.404 30 1 EIEF Cc1ccoc1[C@]1(CC#N)c2ccsc2CCN1Cc1cccnc1 963001405 BOSDVJFCZISCKM-FQEVSTJZSA-N 349.459 4.260 30 1 EIEF C=CCc1ccc2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](C)O2 2356534743 QAIBJTMAFBLXQU-XCLFUZPHSA-N 326.392 4.333 30 1 EIEF CC1=CC(=O)c2c(C=NCCC(C)C)c(O)c(O)c(C(C)C)c2C1=O 2356727962 UYIGQGYXLRGUGA-UHFFFAOYSA-N 343.423 4.012 30 1 EIEF C=CCC1(CC=C)C[C@H](Cc2cnccn2)N(C(=O)OC(C)(C)C)C1 61931520 QAVGJJLENOIWCZ-KRWDZBQOSA-N 343.471 4.167 30 3 EIEF CCCCCCCCCCCC[C@@H](OC(C)=O)C1=CC(=O)O[C@@H]1O 14089539 QDXHMXIOLIYZHD-MJGOQNOKSA-N 340.460 4.031 30 1 EIEF N#CCCNC(=O)c1cccc(OCc2ccc3ccccc3c2)c1 29223691 LVXSIERPTSFJBN-UHFFFAOYSA-N 330.387 4.062 30 1 EIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(C)n1 101501567 JWXCVJIAMZRIRC-CQGUWYRNSA-N 340.423 4.007 30 1 EIEF Cc1nc2[nH]c(-c3cccc([C@@H](C)C#N)c3)nc2cc1Br 587187760 KWQSPQLNLNZDQT-VIFPVBQESA-N 341.212 4.323 30 1 EIEF Cc1ccc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)cc1C#N 587188899 UWMIVXSFVMRBAM-UHFFFAOYSA-N 348.150 4.451 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)OC)C2=CC[C@@]1(O)C3 2356643629 YXWGCNUQLDPDJI-NWRWZVFGSA-N 330.468 4.164 30 1 EIEF CC1(C)CCOc2ccc(C(=O)/C=C/c3ccc(C(=O)O)cc3)cc21 13815205 YPOVOKMASHQPSD-WEVVVXLNSA-N 336.387 4.341 30 1 EIEF C/N=C(/N)Nc1ccc(Oc2ccccc2)c(OCc2ccccc2)c1 28009372 KRTKOLHFBNRIKZ-UHFFFAOYSA-N 347.418 4.414 30 1 EIEF N#Cc1cccc2c1C=Cc1ncc(-c3ccc(F)cc3)cc1[C@@H]2O 45256099 QOYHMZPKKZKCJO-OAQYLSRUSA-N 328.346 4.325 30 1 EIEF C#CCO[S@@](=O)Oc1ccccc1Oc1ccc(C(C)(C)C)cc1 71789425 NGYUQDZWMLKTKY-DEOSSOPVSA-N 344.432 4.384 30 1 EIEF Cc1ccc(/C(=N/O)n2ccnc2C)c(Oc2ccc(Cl)cc2)n1 72181821 NACKNRLSIUBFDP-PGMHBOJBSA-N 342.786 4.025 30 1 EIEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(N)=CC1=O 101667177 KLKKCYLRGDKDCZ-RKTMXUFFSA-N 327.468 4.096 30 1 EIEF COP(=O)(/N=C(/Cc1ccccc1)N(C(C)C)C(C)C)OC 101944474 AKCSFRBIVOJEGC-MSUUIHNZSA-N 326.377 4.147 30 1 EIEF C=CCc1cccc2nc(-c3ncc(Br)cc3F)[nH]c12 587157148 HKYCKQKLIUISIS-UHFFFAOYSA-N 332.176 4.255 30 1 EIEF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(C#N)c(F)c1)CC2=O 587465844 HUFKWMFUHKGBCH-HXUWFJFHSA-N 339.366 4.236 30 1 EIEF COC(=O)c1cc(Cl)cc(C#Cc2cc(Cl)ccc2OC)c1 587904422 LOEWFPCQFVFLQI-UHFFFAOYSA-N 335.186 4.188 30 1 EIEF CCCOc1ccc(/C=N/NCc2ccc3ccccc3c2)c(O)c1 1772587316 LCXXPJIWZFHUKM-HZHRSRAPSA-N 334.419 4.458 30 1 EIEF C=C1C[C@H](O)[C@@H](C)[C@](C)(CCc2ccoc2)CC=CC=C1C(=O)O 2356606283 JWDPFPISPHBQDH-BPAFIMBUSA-N 330.424 4.133 30 1 EIEF O=C1C=Cc2ccccc2/C1=C/Nc1ccccc1Br 104012083 QTEXPQPPMDTXMI-KAMYIIQDSA-N 326.193 4.498 30 3 EIEF C=CCCOc1c(OC)cc(N[C@H](C)CCCN)c2nccc(C)c12 28218995 XBMQBSAGFSGVFN-OAHLLOKOSA-N 343.471 4.046 30 1 EIEF Cc1cc(N/N=C/c2ccc3c(c2)OCO3)c2ccc(Cl)cc2n1 49803036 XGYJCEMKGMDSKH-AWQFTUOYSA-N 339.782 4.371 30 1 EIEF Cc1ccc(-c2nc(-c3nc4cc(Cl)nc(C#N)c4[nH]3)cs2)o1 587016084 GADNORQKISUKFJ-UHFFFAOYSA-N 341.783 4.175 30 1 EIEF Cc1cc(C#Cc2nc3cc(Cl)c(Cl)cc3[nH]2)ccc1[N+](=O)[O-] 587262630 VGMMJPRTOAIWAW-UHFFFAOYSA-N 346.173 4.486 30 1 EIEF CC(C)(C)[C@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569017 JNYJEZFFMQUBPB-OXQOHEQNSA-N 337.375 4.052 30 1 EIEF COc1cc2c(c(OC)c1)C(=O)/C(=C/c1c(F)cccc1Cl)N2 28888959 SEQDEGPVFUZCRH-ZSOIEALJSA-N 333.746 4.146 30 1 EIEF C=C(C)[C@@H]1CCC(=C)[C@H](C2=C(O)[C@H](C)CC2=O)[C@H]1/C=C(/C)C(=O)OC 238784684 MSOQVSJVBDMWGJ-UMDSVNNXSA-N 344.451 4.301 30 1 EIEF CON=C(c1cnco1)c1ccccc1COc1cc(C)ccc1C 472780859 XLGQPDQJAOWKJM-UHFFFAOYSA-N 336.391 4.269 30 1 EIEF Cc1ccc(-c2nc3c(Cl)c(Br)cnc3[nH]2)cc1C#N 587188577 QIBRQOSTGQVVCM-UHFFFAOYSA-N 347.603 4.221 30 1 EIEF CC(=O)[C@H]1CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 1857623587 NUSUWEUUEXDJDY-QLEHIAJJSA-N 342.479 4.149 30 1 EIEF Cc1ccc(/C=N/n2c(Cc3c[nH]c4ccccc34)n[nH]c2=S)cc1 40395727 XOZIQTZHOASSTJ-SRZZPIQSSA-N 347.447 4.203 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/C(=O)OC)CC/C=C(/C)CC[C@@H]12 195171540 APOQWKMQOYCBGK-FCCYSMQMSA-N 344.451 4.430 30 1 EIEF N#Cc1ccc(-c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cc1F 587143735 XYOLZQPCBAUUKR-UHFFFAOYSA-N 343.365 4.072 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C#Cc2ccccc2)N1 587817689 DPMAEQIFYZYAHJ-XIKOKIGWSA-N 344.227 4.215 30 1 EIEF CCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1C(=O)O 587901986 DANWBCFHZSVKHA-UHFFFAOYSA-N 344.794 4.235 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2ccc(=N)[nH]c2)c1 587904135 CGMJRWVLLUHCEV-UHFFFAOYSA-N 334.806 4.223 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)c(O)c1 587913903 NCVMNILWGDPVJU-UHFFFAOYSA-N 326.701 4.473 30 1 EIEF COC(=O)C[C@]1(C)CC[C@]2(O1)C(C)=CC[C@@H]1[C@@](C)(C=O)CCC[C@@]12C 2356486039 BKOQFGHCKTUURL-TZMRYXNNSA-N 348.483 4.219 30 1 EIEF CC(C)N1C(=O)/C(=C\c2cccc(O)c2)S/C1=N/c1ccccc1 4470818 BQVGNDKUHZPKJN-KFBYJWCXSA-N 338.432 4.405 30 1 EIEF CCCCCCCNC(=O)Nc1cc(OC)c(Cl)cc1OC 66065912 QLOBHFHVFSWNQA-UHFFFAOYSA-N 328.840 4.449 30 1 EIEF CCO/C(O)=C1/C(CC)=NC2=C(C(=O)CCC2)[C@H]1c1ccccc1 103520598 HPWHYPXBXUMMJN-FTHOYRMOSA-N 325.408 4.448 30 1 EIEF CC1(C)CCC[C@]2(C)c3cc4c(cc3CC[C@@H]12)C(=O)C(CO)=CC4=O 138632630 FTPYFKFDSUGCPB-SIKLNZKXSA-N 338.447 4.015 30 1 EIEF N#Cc1c(-c2ccccc2)[nH]c2c1c(Br)cc1n[nH]cc12 587623216 OENGIJMFCOABQL-UHFFFAOYSA-N 337.180 4.345 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(O)cc(N2CCCCC2)c1 587904460 MMNDVBJHTZROSS-UHFFFAOYSA-N 341.838 4.444 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(C(=O)O)c1F 587915342 LHDHWJLCSIBTJN-UHFFFAOYSA-N 339.149 4.239 30 1 EIEF CCC(CC)(CCC#N)[C@H]1N[C@H](C)Cc2c(OC)ccc(OC)c21 963608641 LJJDXDHNNFBMRF-KUHUBIRLSA-N 330.472 4.389 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)COC(C)=O)[C@H]2[C@H](O)C[C@H]1C3 2356416191 LARZLRAZXKIWJI-WPAMHUCSSA-N 346.511 4.489 30 1 EIEF C#C[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@@]4(C)C(=O)CC[C@@H]4[C@@H]3CC[C@@]2(C)C1 2356473731 OIDVIXDTUUEECQ-QRUUHWJKSA-N 328.496 4.353 30 1 EIEF C=CCCCCCCCCCC[C@H](O)C[C@H](O)CCOC(C)=O 2356611075 HWBSDHZNKUPJQQ-RBUKOAKNSA-N 328.493 4.139 30 1 EIEF O=C1Nc2ccc(Cl)cc2[C@](C#Cc2ccco2)(C(F)(F)F)O1 6536659 RNTLPSPDXMIJMC-CQSZACIVSA-N 341.672 4.304 30 1 EIEF CC[C@@]12CCC(=O)C(Br)=C1c1ccc3[nH]nc(F)c3c1C2 34633791 SCHWUMPHNXKRIU-INIZCTEOSA-N 349.203 4.123 30 1 EIEF CC(=NNC(=S)Nc1cccc(F)c1)c1cc2ccccc2o1 261101263 GJQKRNOBAXAROI-UHFFFAOYSA-N 327.384 4.283 30 1 EIEF Fc1cccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12 586910504 PWSXJSSRNOGWMA-LJQANCHMSA-N 344.430 4.352 30 1 EIEF N#Cc1cccc2c1CC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587503065 HCYLMODTEBLPCN-QFIPXVFZSA-N 329.399 4.244 30 1 EIEF CCCCC[C@@H]1O[C@H]1C=C[C@@H](O)CC=CCC=CCCCC(=O)O 2356348033 WLMZMBKVRPUYIG-FHWLQOOXSA-N 336.472 4.399 30 1 EIEF C=C(C=C(C)C)CC(C)=CCc1c(OC)cc2c(c1O)COC2=O 2356541536 KHOJQVCAZGUGFE-UHFFFAOYSA-N 328.408 4.473 30 1 EIEF COCC(=CC(=O)O)CC[C@@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@@]12C 2356581918 PWUNRBOCGOKLBH-PBEJRMEISA-N 348.483 4.402 30 1 EIEF CCN(CC)C1=CC(=O)/C(=C/Nc2ccc(N(CC)CC)cc2)C=C1 104027429 RPCPYTVGUFRGRW-WUKNDPDISA-N 339.483 4.193 30 3 EIEF CCCC(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26471348 ZIZRSVHTMRKGGZ-SMKPUJKUSA-N 343.511 4.271 30 1 EIEF CN1CC[C@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)C1 45195836 MGTCFMFWKHWLAA-KRWDZBQOSA-N 343.833 4.061 30 1 EIEF Cc1oc(-c2cccc(C#N)c2)cc1C(=O)Nc1nc2c(s1)CCC2 72181740 FITGRHCWFKCXQU-UHFFFAOYSA-N 349.415 4.324 30 1 EIEF O=C1/C(=C/c2cccc(F)c2)CSC/C1=C\c1ccc(O)c(O)c1 299831634 DESFXFSMQOOBGJ-MKFXEVHTSA-N 342.391 4.020 30 1 EIEF Cc1cc(C)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882449 ALDRSWLKMLUKJB-UHFFFAOYSA-N 346.257 4.321 30 1 EIEF CCCCCCCC(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O 1772586289 OVONKBKXQANZTM-UHFFFAOYSA-N 329.396 4.409 30 1 EIEF COc1ccc(Oc2cc(/C(=N/O)Nc3ccccc3)ccn2)cc1 72185503 KDCWUDVEOINZPV-UHFFFAOYSA-N 335.363 4.130 30 1 EIEF CCc1ccc(/C=C/C(O)=C2/C(=O)C(C)=C(OC)C(C)(C)C2=O)cc1 101426635 CUNMOGRBEZYZEI-MQPYZLHMSA-N 340.419 4.173 30 1 EIEF C[C@H]1[C@H]2CC[C@H]3[C@@H]4/C(=N\O)C=C5C=CCC[C@]5(C)[C@H]4CC[C@]23CN1C 238756321 RMQJIPPPSVTITL-RUCRFBOGSA-N 340.511 4.486 30 1 EIEF N=C(N)NN=Cc1c2ccccc2c(Cl)c2cc(Cl)ccc12 299807612 KNLZKTLZCDWMFL-UHFFFAOYSA-N 331.206 4.117 30 1 EIEF O=C1CCCC2=C1[C@@H](c1c[nH]c3ccccc13)c1cccc(O)c1O2 299839506 SISKNQWUVDFXBC-LJQANCHMSA-N 331.371 4.405 30 1 EIEF N#Cc1nc(Cl)cc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c12 587073491 JKNIFFCKDTXWEG-UHFFFAOYSA-N 343.217 4.411 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1c[nH]c3cc(C)ccc13)O2 587395711 GMKOIOWLNYYEHV-NRFANRHFSA-N 345.402 4.141 30 1 EIEF C=C(C)[C@@H]1CCC(=C)[C@H](CCC2=CCOC2=O)[C@]1(C)CCC(=O)O 2356398400 RGTABDKCUIJTDL-ABSDTBQOSA-N 332.440 4.279 30 1 EIEF COc1ccccc1/C=C1\CC[C@@](Cc2ccccc2)(CN(C)C)C1=O 13904795 SHTLGOAJZBZPOV-QFXGEWDLSA-N 349.474 4.232 30 1 EIEF CNc1c(/C=N/O)ccc(-c2cccc(O)c2)c1-c1cccc(O)c1 36471356 NSPDLDIINXEJQR-WSDLNYQXSA-N 334.375 4.282 30 1 EIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587189904 GJEIYSQRFAGPFQ-SSDOTTSWSA-N 335.260 4.131 30 1 EIEF CCC(C)=CC(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)O 2356684695 UYEOPIHUGAUJAB-UKAVVXHISA-N 348.483 4.121 30 1 EIEF CC(C)(C)N/C(=N\c1nccs1)Nc1cccc2c(O)cccc12 29571587 JZCSAGSAYLIWDA-UHFFFAOYSA-N 340.452 4.490 30 1 EIEF COc1ccc(C(=O)C=C2c3ccccc3C(O)c3ccccc32)cc1 40873408 BTFSLMUHGMGVIY-UHFFFAOYSA-N 342.394 4.405 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C(=O)OC)CC/C=C(/C)CC[C@@H]12 59241078 APOQWKMQOYCBGK-NJEBBZCRSA-N 344.451 4.430 30 1 EIEF CCCCCCCCCCCCCCNC(=O)C1(/C(N)=N/O)CC1 142140676 CVNNTBXTERGSCT-UHFFFAOYSA-N 339.524 4.330 30 1 EIEF CC(=O)[C@H]1[C@H](C#N)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 254080475 VSBHRRMYCDQLJF-OYPFENEXSA-N 341.495 4.265 30 1 EIEF C=CCc1cccc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c12 587091823 PETVMEIACKOPQD-UHFFFAOYSA-N 333.313 4.295 30 1 EIEF C=CC[C@@]1(C)C(=O)Cc2c1nc1cccc3c1c2-c1ccccc1C3=O 587206618 FUPUOJILTAGBRN-QHCPKHFHSA-N 339.394 4.405 30 1 EIEF CC(C)(C)[C@@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569015 JNYJEZFFMQUBPB-JXFKEZNVSA-N 337.375 4.052 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(NC(C)=O)cc1C 587900291 KIIKXVXCYOCNOS-UHFFFAOYSA-N 327.811 4.324 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(C=O)c1Br 587901818 VCHITBDDPOQEQW-UHFFFAOYSA-N 349.611 4.323 30 1 EIEF CCCn1cc(C#Cc2cc(Cl)ccc2OC)c(C(F)(F)F)n1 587914848 OVTVTCJCCQPCAB-UHFFFAOYSA-N 342.748 4.374 30 1 EIEF CC(C)c1ccc(/C=N/N=C(\N)N/N=C/c2ccc(C(C)C)cc2)cc1 219132563 QZIOWAGFPQOUHK-RNIAWFEPSA-N 349.482 4.206 30 1 EIEF C=C(C)[C@H]1CCC(C)=C/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 238761233 FXRLOGGXKYBOLT-ZLMULJHYSA-N 330.344 4.203 30 1 EIEF C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)[C@H]2c1ccccc1F 299847962 XEMMOZLYOAJATR-SLAYPKMVSA-N 339.410 4.019 30 1 EIEF CCCc1c(O)ccc2c1O[C@@]1(CCC3=CC(=O)CC[C@]31C)CC2=O 587486122 WZFGPFVMFJIRSJ-RTWAWAEBSA-N 340.419 4.138 30 1 EIEF C#CCCC[C@@H]1CCC(=O)C[C@]12c1c(F)cccc1C[C@@H]1CCCN12 963099914 KBJQNJZYHAHFPM-KGVIQGDOSA-N 339.454 4.214 30 1 EIEF C=C(C)[C@@H]1CCC(=C)[C@H](C[C@H]2OC(=O)C=C2C)[C@@]1(C)CCC(=O)O 2356743717 ZBXBMFJFGDQBJK-LJCCNALRSA-N 332.440 4.278 30 1 EIEF C=CC[C@]1(C#N)C(=S)N=C(C)/C(=C(\O)OCC)[C@H]1c1ccccc1 1268681 DFAJGWBDCFUYPP-CQQADTOOSA-N 340.448 4.464 30 1 EIEF COc1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc1OC 71296786 PVMKVUNDMKCPDL-INOXDZRUSA-N 337.419 4.066 30 1 EIEF N#Cc1ccccc1SCc1nc2c(Cl)c(Cl)cnc2[nH]1 586965247 UTOKJUZEJXMANQ-UHFFFAOYSA-N 335.219 4.429 30 1 EIEF Cc1cc(Cl)ccc1C#Cc1nc2c(Br)ccnc2[nH]1 587067370 WODLUVUNGKQGJJ-UHFFFAOYSA-N 346.615 4.082 30 1 EIEF N#Cc1c(-c2ccccc2Br)[nH]c2cc([N+](=O)[O-])ccc12 587643460 FOXJXUBQLIOZNA-UHFFFAOYSA-N 342.152 4.377 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)F)c(N)c1 587914416 FNCXJGXXGAVQKP-UHFFFAOYSA-N 341.716 4.229 30 1 EIEF COc1ccc(/C=C(\C)C(=O)c2cc(Cl)nc(Cl)c2)cc1O 1857566889 NSBRHWNEUVQINN-WEVVVXLNSA-N 338.190 4.389 30 1 EIEF O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(F)cc2)c1 1857619387 WNTLMMKXVDJUNM-UHFFFAOYSA-N 340.350 4.153 30 1 EIEF CCCCC[C@H](O)/C=C/[C@@H]1C(=O)C=C[C@H]1C/C=C\CCCC(=O)O 34007501 UQOQENZZLBSFKO-FZTCNJBPSA-N 334.456 4.056 30 1 EIEF O=C(C=C1c2ccccc2C(=O)c2ccccc21)c1ccc(O)cc1 40847977 LUEKONHOONOVFJ-UHFFFAOYSA-N 326.351 4.251 30 1 EIEF CC/C=C/C(=O)/C=C/C=C/[C@H](O)C/C=C/C/C=C/CCCC(=O)O 238763392 ZHQGOCLBNWZRIU-LAMJQCIRSA-N 332.440 4.143 30 1 EIEF N#Cc1cc(F)ccc1-c1nc2cc(F)c(Br)cc2[nH]1 587158531 ZXFYFSFEVQCLNL-UHFFFAOYSA-N 334.123 4.142 30 1 EIEF COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(C)c1C 587901152 YUPMJUKSHQYQMW-UHFFFAOYSA-N 328.795 4.152 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1Cn1cccn1 587915654 VHOLXORTDXBYBM-UHFFFAOYSA-N 340.785 4.132 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(F)c1C(=O)O 587916131 CVBUOKSMBJULSY-UHFFFAOYSA-N 339.149 4.239 30 1 EIEF CCCCCCC=CCCCC(O)=C1C(=O)[C@H]2CCCCN2C1=O 2356868570 XDJIIZDSZVVITN-MRXNPFEDSA-N 333.472 4.459 30 1 EIEF C[C@H](c1ccc(OCc2ccncc2)cc1)N(O)C(=O)c1ccccc1 29571762 UUQZRTHTYRQXOR-MRXNPFEDSA-N 348.402 4.253 30 1 EIEF C=CCCCCCCCCC(=O)Nc1cc(CO)cc(C(=O)OC)c1 40380091 MMZLMJVGVKWPMW-UHFFFAOYSA-N 347.455 4.211 30 1 EIEF CCCCCCCCCCCCCC(O)(CC(=O)O)CC(=O)O 43411926 WDULOWKEKKMRTQ-UHFFFAOYSA-N 330.465 4.368 30 1 EIEF COc1ccc(/C(=N/O)c2ccc3ccccc3c2)c(OC)c1OC 45496534 LUHKPPKZCUEMLR-DYTRJAOYSA-N 337.375 4.092 30 1 EIEF COc1ccc(CON=C2c3ccccc3C(=O)c3ccccc32)cc1 58603507 SZPSYAQZHDNFFF-UHFFFAOYSA-N 343.382 4.209 30 1 EIEF COc1ccc(/C=C/c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1 195361341 OMXDZANFIQFIPA-VOTSOKGWSA-N 336.240 4.165 30 1 EIEF C#CCC1(c2nc3c(C)c(Br)cnc3[nH]2)CCCCC1 586877714 LLIUAZXFJGJBJZ-UHFFFAOYSA-N 332.245 4.254 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc(Cl)cc1F)O2 587386959 YGONBLWJYIKAKJ-GOSISDBHSA-N 344.773 4.144 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccnc1OC1CCCC1 587903044 ISRLIWKLHDOJTJ-UHFFFAOYSA-N 327.811 4.465 30 1 EIEF C=C(C)C(=O)O[C@@H]1CC[C@@H]2C(=O)c3occ(C)c3[C@H](OC)[C@]2(C)[C@@H]1C 2356666394 XEECUIOHUNBJHO-YAGLJFAMSA-N 346.423 4.012 30 1 EIEF Cc1ccc(CO/N=C/c2c(C)nn(C)c2Oc2ccccc2)cc1 28472227 GQVOLJTXKXJZIC-FYJGNVAPSA-N 335.407 4.380 30 1 EIEF O=c1c2ccccc2nc(NN=C2CCCCC2)n1-c1ccccc1 28641240 ZKIFITJHTGAOFR-UHFFFAOYSA-N 332.407 4.118 30 1 EIEF COc1cccc([C@]23CCN(C)[C@@H](C2)/C(=C\c2ccccc2)C(=O)C3)c1 136555300 QZJJWXHOVZHRTH-WDNDMZGNSA-N 347.458 4.084 30 1 EIEF CCCCCCCCc1ccc(C(=O)CC[C@@H]2C[C@@H](O)CN2)cc1 1857536821 NBXNHYAMLJLSPV-WOJBJXKFSA-N 331.500 4.275 30 1 EIEF CC1=C[C@@H]2OCC(C)=C2CCC(C(=O)O)=CCC[C@@]2(C)O[C@H]2CC1 2356384608 MRNXBWBKOQQJNE-CMKODMSKSA-N 332.440 4.171 30 1 EIEF CC1(C)C(=O)CC[C@@H]2C1=CC(=O)[C@@H]1[C@]2(C)CC[C@]2(C)CC(=O)C[C@]12C 2356496615 LYFURVYQFSRRIZ-PIFKTPJGSA-N 342.479 4.293 30 1 EIEF C/N=C(\S)[C@]1(c2cc(Cl)cc(Cl)c2)CCCC[S@]1=O 13650983 PYGRNJMJTQSNLX-YJYMSZOUSA-N 336.309 4.079 30 1 EIEF Cc1oc(-c2ccccc2C#N)cc1C(=O)Nc1nc2c(s1)CCC2 72142834 GJGGJALZIZCEAJ-UHFFFAOYSA-N 349.415 4.324 30 1 EIEF CC(C)COc1ncccc1/C(=N/O)N[C@H]1C[C@@H](C)CC(C)(C)C1 72183630 YGTBROMBDBRYBK-CABCVRRESA-N 333.476 4.057 30 1 EIEF CCCCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cc1 113411735 KUAYLORBVAEMLZ-GOSISDBHSA-N 349.474 4.332 30 1 EIEF C=CCn1c(-c2ccccc2)cs/c1=N/N=C/c1cccs1 169338312 RZUUGPVNVWHKAQ-WPQXUMJZSA-N 325.462 4.399 30 1 EIEF C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34C=CC(=O)O4)[C@@H]21 261150963 OWJRNHUDJKJKDG-BRPNSIIGSA-N 340.463 4.226 30 1 EIEF N#Cc1cc(O)cc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)c1 587191090 NPWOXWDPHAROAU-UHFFFAOYSA-N 341.370 4.386 30 1 EIEF N#CC[C@]1(C2CCCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587566813 ATZVXHTULPOGRU-GHTZIAJQSA-N 349.386 4.196 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(C=O)c1OC 587900894 WACUESKWUDWMHE-UHFFFAOYSA-N 335.186 4.223 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc([C@](C)(O)C(F)F)cc1 587914598 KGYKSKCZYVBAFH-SFHVURJKSA-N 336.765 4.221 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cnc1F 587917743 PLUSUXVLALATCA-UHFFFAOYSA-N 340.579 4.045 30 1 EIEF N#Cc1c(-c2ccccc2)nc2cc(-c3ccc(Cl)cc3)nn2c1N 957611442 DIDPTMBXFFUAJP-UHFFFAOYSA-N 345.793 4.171 30 1 EIEF CCC(CC)(CCC#N)[C@H]1N[C@@H](C)Cc2c(OC)ccc(OC)c21 963608642 LJJDXDHNNFBMRF-LIRRHRJNSA-N 330.472 4.389 30 1 EIEF N#Cc1ccc([C@@H](c2c(O)ccc3ccccc23)N2CCCC2=O)cc1 1772616042 NLTVTRGCQPTOLZ-QFIPXVFZSA-N 342.398 4.129 30 1 EIEF C=CCN1[C@H]2CC[C@@H]1C[C@H](c1ccc(SCC)cc1)[C@@H]2C(=O)OC 45291602 SSYVIQKCLJMLJB-YSHGAJCASA-N 345.508 4.094 30 1 EIEF CC1=NC2=C(C(=O)CCC2)[C@@H](c2ccccc2)/C1=C(/O)OC(C)C 103522640 WJBGCYIBRUPALN-CIJMEZBMSA-N 325.408 4.446 30 1 EIEF N#Cc1cn(-c2ccc(C(=O)O)cc2)nc1-c1csc2ccccc12 200827881 CZHIJVIJVBCDCB-UHFFFAOYSA-N 345.383 4.324 30 1 EIEF CC(C)(C)OC(=O)N[C@H](c1nc2ccc(C#N)cc2[nH]1)C1CCCC1 587226527 QXLBGTQEKAYPNQ-INIZCTEOSA-N 340.427 4.191 30 1 EIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C#N)cc2)N1 587734637 SBHGDBUKYVJWCI-BTDLBPIBSA-N 345.215 4.083 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@H](C)CC(=O)O 587901516 GUVNCCRIDWKPMX-CYBMUJFWSA-N 328.795 4.327 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc2c1OCC1(CC1)CO2 587910963 BQVDHHMMGDIUIH-UHFFFAOYSA-N 340.806 4.300 30 1 EIEF C=C1C(=O)O[C@H]2C=C(C)C[C@H]3C[C@@H](CCC=C(C)CC[C@@H]12)CC(=O)O3 2356742234 DEHSICWBILODMX-XWSJACJDSA-N 344.451 4.263 30 1 EIEF CC1=C(Nc2ccccc2)C(=O)c2c(F)c(F)c(F)c(F)c2C1=O 102073506 GGELVNGFPQOICY-UHFFFAOYSA-N 335.256 4.008 30 1 EIEF CCCCCCCCCCn1cnc2c(-n3cccn3)ncnc21 299833109 OBQLVKMBQWVWIK-UHFFFAOYSA-N 326.448 4.153 30 1 EIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc2cc[nH]c12 587907068 CRUIBKYSKZNGRM-UHFFFAOYSA-N 339.778 4.016 30 1 EIEF COc1ccc(Cl)cc1C#Cc1nc(C(F)(F)F)ccc1F 587914477 GNYSNUCSQMRQOA-UHFFFAOYSA-N 329.680 4.301 30 1 EIEF COc1cccc(C2(c3nc4cc(C#N)c(C#N)cc4[nH]3)CCCC2)c1 587933433 ODZLEOOXNUHUQB-UHFFFAOYSA-N 342.402 4.175 30 1 EIEF CC(=O)/C(=N\c1cccc(F)c1)NNc1ccccc1C(F)(F)F 13473591 NLOONPRHCXBFPE-UHFFFAOYSA-N 339.292 4.080 30 1 EIEF O=[N+]([O-])c1cc(/C=N/c2ccc(-c3ncon3)cc2)ccc1Cl 28246326 DCVXHFSEZYASDS-CAOOACKPSA-N 328.715 4.049 30 1 EIEF Cc1ccccc1C#Cc1ccc2c(n1)CCN(C1CCCCC1)C2=O 71335070 LQHQZZAONQQOGL-UHFFFAOYSA-N 344.458 4.121 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(C(=O)O)c(Cl)c1 587915553 UEFZMRQVGISOKQ-UHFFFAOYSA-N 339.149 4.239 30 1 EIEF C=C[C@]1(C)CC[C@@H]2[C@](O)(CC[C@H]3[C@]2(C)CCC[C@@]3(C)COC=O)C1 2356751418 FBIBCVHHUGXVNK-BCRJPVCJSA-N 334.500 4.489 30 1 EIEF CC(=O)/C(=N\c1cccc(C)c1)NNc1ccccc1C(F)(F)F 13473590 DMONAUPWQHSRMW-UHFFFAOYSA-N 335.329 4.250 30 1 EIEF O=C(CCCCCCc1nc2ccccc2n1-c1ccccc1)NO 96914766 QOYSBGOMLSGHII-UHFFFAOYSA-N 337.423 4.024 30 1 EIEF CCOC(=O)OCC#CCSc1c(SC)cnc2ccccc12 103277500 BZWZAOCMUHGGAX-UHFFFAOYSA-N 347.461 4.225 30 1 EIEF C[C@H]1CCc2sc(-c3nc4c(C#N)nc(Cl)cc4[nH]3)cc2C1 587034369 TUYOKQGNZNEJIH-QMMMGPOBSA-N 328.828 4.336 30 1 EIEF C=C(C)[C@@H]1C[C@@]23[C@H](O[C@H]2O1)[C@@](C)(Cl)C=C(Br)C3(C)C 2356672247 BGXXYVUFQBVGSR-STPMZVSXSA-N 347.680 4.379 30 1 EIEF O=C1C=C2CCN(C(=O)c3ccccc3)C[C@]2(Cc2ccccc2)CC1 28953590 GTNLBGMCZKIRIZ-HSZRJFAPSA-N 345.442 4.051 30 1 EIEF CCOC(=O)c1csc(N/N=C(\C)c2ccc3ccccc3c2)n1 43060193 JCINJRVQCMVQAP-UDWIEESQSA-N 339.420 4.309 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)[C@@H](OC(=O)CC(C)C)C[C@H]12 100775050 YDKFFCLOGJQHFQ-SAAIGGDCSA-N 332.440 4.119 30 1 EIEF endogenous,in-man CC(=O)c1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1 586901885 QFFKTECPOGPRHG-UHFFFAOYSA-N 326.355 4.425 30 1 EIEF Cc1nc(C)c(Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)s1 587013103 XBXPNHLPKVCKDO-UHFFFAOYSA-N 336.342 4.118 30 1 EIEF C#C[C@]1(CCc2ccccc2)CC(=O)c2ccc(O)c(CCC)c2O1 587489787 PTLQMFKCJUZEPO-QFIPXVFZSA-N 334.415 4.315 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cnc1OC 587914083 WQBJMWLZHSAUDD-UHFFFAOYSA-N 341.716 4.171 30 1 EIEF Cc1oc(N)c(C#N)c1[C@]1(C)NCCc2cc(-c3ccccc3)ccc21 962674263 VYZYKIHNAMQDDP-JOCHJYFZSA-N 343.430 4.118 30 1 EIEF C=C[C@]1(C)C=C2[C@@H](CC1)[C@@]1(C)CCC[C@@](C)(C(=O)OC)[C@H]1C[C@H]2O 2356634767 MBGPNGFQXJMALC-NITCWVKZSA-N 332.484 4.265 30 1 EIEF CC=C(C)C(=O)O[C@H](C)c1cc2c(cc1OC)OC(=C(C)C)C2=O 2356684635 VPSBYKHIUNMFDK-GFCCVEGCSA-N 330.380 4.135 30 1 EIEF C=C1C[C@@]23CC[C@@H]4[C@H](CC[C@H](OC(C)=O)[C@]4(C)C(=O)O)[C@H]2CC[C@H]1C3 2356773089 QOQPCZYHTOJYFS-VFFFDHNBSA-N 346.467 4.192 30 1 EIEF CC1=CCC[C@@H]2[C@@H]1CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(O)C1=O 2356804976 VCBUBTVUVSYIHM-ZEEWZRGFSA-N 330.424 4.191 30 1 EIEF c1ccc(C/C(=N\Nc2nc3ccccc3[nH]2)c2ccccn2)cc1 5801256 SVPNJSFFVYPLIM-LYBHJNIJSA-N 327.391 4.017 30 1 EIEF CC1(C)OCC(=O)Nc2ccc(-c3cc(Cl)cc(C#N)c3)cc21 40424090 VKIDDGKDOLTLME-UHFFFAOYSA-N 326.783 4.082 30 1 EIEF COc1ccc(C(=O)/C=C/c2ccc3ccccc3n2)c(OC)c1OC 40576142 SDIKHRRSMDXXRV-ZRDIBKRKSA-N 349.386 4.157 30 1 EIEF COc1ccc2c(c1)C/C(=C\C1CCN(Cc3ccccc3)CC1)C2=O 137817655 CNIWTTNRVIMZIP-DEDYPNTBSA-N 347.458 4.273 30 1 EIEF O=C1C[C@H](c2ccco2)CC(O)=C1C=Nc1cc(Cl)ccc1O 299872403 JGFKBJOFJYIEHR-SNVBAGLBSA-N 331.755 4.300 30 1 EIEF aggregator Cc1cc(N)c2c(c1)C(=O)C[C@](C[C@@H](C)C#N)(c1ccccc1F)O2 587384634 GORNWUZZNFZDKM-ZUOKHONESA-N 338.382 4.127 30 1 EIEF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)C=Cc1ccccc12 587529335 NZPBIYWVAJUQSE-JOCHJYFZSA-N 330.383 4.022 30 1 EIEF C=CCn1cccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577348 NDHGLWSISFSPEM-NQIIRXRSSA-N 347.370 4.083 30 1 EIEF N#Cc1c(-c2ccc(OC(F)F)cc2)[nH]c2cc([N+](=O)[O-])ccc12 587646401 RNHCCZWYZHWFMS-UHFFFAOYSA-N 329.262 4.216 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C\CC(=O)O)cc1 587905911 MTJFFSWSCYHPTM-IHWYPQMZSA-N 326.779 4.236 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(O)cc(OC(F)(F)F)c1 587914759 NKBLTUAZXRNLAM-UHFFFAOYSA-N 342.700 4.353 30 1 EIEF Fc1ccc(F)c(/C=N/NC(=S)Nc2cccc3ccccc23)c1 653699889 HGPBNKUEDZILLT-SRZZPIQSSA-N 341.386 4.439 30 1 EIEF N#CCCn1cccc1[C@H]1NCCc2cccc(-c3ccccc3)c21 962668834 YEZNCEVIFAAOEW-JOCHJYFZSA-N 327.431 4.304 30 1 EIEF Cc1sc2c(c1C)CCN[C@@H]2c1cn(CCC#N)c2ccccc12 963005089 CNEKGDDLASXZJV-LJQANCHMSA-N 335.476 4.468 30 1 EIEF CC(C)=CC[C@@H]1O[C@]1(C)[C@@H]1CC[C@](C)(NC=O)[C@@H]2CCC(C)=C[C@H]21 2356426056 OCXBKSJFMOEHSW-COXXTLHVSA-N 331.500 4.387 30 1 EIEF C[C@]12C[C@H]3O[C@@H]3C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CCC21OCCO1 254047248 XDGWFGIXONLAIR-LPNYPJOASA-N 332.484 4.150 30 3 EIEF c1ccc(C/C(=N\Nc2nc3ccccc3o2)c2ccccn2)cc1 6041635 PAYACXPKLIXROI-PTGBLXJZSA-N 328.375 4.282 30 1 EIEF CC/C(=N\C1CC(C)(C)NC(C)(C)C1)C1=C(O)CC(C)(C)CC1=O 13783258 BKFXZROFFODATM-KGENOOAVSA-N 334.504 4.348 30 1 EIEF COC(=O)CCCCCCC[C@H]1O[C@@H]1CCCCCCCCO 15165715 HXEGZMICEDPCFY-QZTJIDSGSA-N 328.493 4.381 30 1 EIEF biogenic COc1ccc2c(c1)O[C@H](c1ccccc1)/C(=C/c1ccncc1)C2=O 25996592 QMWQUOJVPMTHBL-OOIVEFLKSA-N 343.382 4.490 30 1 EIEF CC[C@H](Cc1ccccc1C#Cc1cc(Cl)ccc1OC)C(=O)O 587901392 AOXNNSHKLJVFQG-CQSZACIVSA-N 342.822 4.402 30 1 EIEF COc1ccc(Cl)cc1C#CCc1ccc(C(F)(F)F)nc1 587915228 SXDNUQCIPNQZPI-UHFFFAOYSA-N 325.717 4.357 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)OC(C)C)s1 587920461 FRHNAZPDLWVEAD-UHFFFAOYSA-N 334.824 4.375 30 1 EIEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C(=O)O)CC/C=C(/C)CC[C@@H]12 5461629 SORYERHBQFTRIK-JJCATZIMSA-N 330.424 4.342 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2C#N)N1 587733690 PJJDCETYNGCPHX-QGHHPUGFSA-N 345.215 4.083 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc2cnc(Cl)nc12 587917768 QFVGRGAQMKNICY-UHFFFAOYSA-N 347.176 4.484 30 1 EIEF N#Cc1ccc(Nc2nccc(OCc3cccc(Cl)c3)n2)cc1 1772644457 SLHPRBLPBRLZRF-UHFFFAOYSA-N 336.782 4.324 30 1 EIEF C=CCc1cc([C@@H](C)Cc2ccc(OC)c(OC)c2)c(OC)cc1O 2356651752 AMZQGUSARZCJPO-AWEZNQCLSA-N 342.435 4.493 30 1 EIEF CC[C@H](C)N=C(C)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356861692 ULZHHKHRJBAWDO-AWEZNQCLSA-N 334.419 4.304 30 1 EIEF COc1ccc(/C=C2\CC[C@](CCN(C)C)(C3=CCCC3)C2=O)cc1 17198854 UMMRCIJFCRUUBR-BKELBIJQSA-N 339.479 4.490 30 1 EIEF CN1CC[C@H](N(CC2CCCCC2)c2ccc(C#N)c(Cl)c2)C1 43019639 NZRIVUPWBOOEBL-SFHVURJKSA-N 331.891 4.302 30 1 EIEF CC(Nc1ccccc1C)=C1C(=O)CC(c2cccc(O)c2)CC1=O 169347546 CNGMRLXCGNGTMM-UHFFFAOYSA-N 335.403 4.102 30 1 EIEF Cc1cc2nc(-c3ccc(C)c(C#N)c3)[nH]c2cc1Br 587188036 NXDBKZZJLLQXOS-UHFFFAOYSA-N 326.197 4.481 30 1 EIEF Cc1cccc([C@@]2(C[C@@H](C)C#N)CC(=O)c3cc(C)cc(N)c3O2)c1 587386138 IKNLKXGXFNFGIL-QVKFZJNVSA-N 334.419 4.296 30 1 EIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1cccc(F)c1)CC2=O 587466198 JGPPSVNDRQNVBR-FQEVSTJZSA-N 339.366 4.258 30 1 EIEF C=C(C)n1c(=O)n(C(=O)CCCCCCC)c2cc([N+](=O)[O-])ccc21 1857754553 WIDYRKFBDZZLEH-UHFFFAOYSA-N 345.399 4.203 30 1 EIEF CC=C(C)C(=O)OC1=C(C)C(=O)C(O)=C([C@@H](C)CCC=C(C)C)C1=O 2356679757 FQYUJVNWZSUXNR-ZDUSSCGKSA-N 346.423 4.116 30 1 EIEF C[C@@H]1CCCN1/C(=N\O)c1cccnc1Oc1ccccc1Cl 72180132 RVHHARZCJNXRRL-XSBGSACPSA-N 331.803 4.147 30 1 EIEF Cc1cccc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c12 587230487 LCIXWKFCBLTZRU-UHFFFAOYSA-N 339.402 4.417 30 1 EIEF N#CC[C@@]1(c2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587500514 CTCOKGYLNNFIFB-NRFANRHFSA-N 335.378 4.479 30 1 EIEF CCCCCC#C[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601458 GFRJLBXSFLDGBE-HKUYNNGSSA-N 336.387 4.306 30 1 EIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(C#N)c2)N1 587730021 FDQGXOMECFKLLH-BTDLBPIBSA-N 345.215 4.083 30 1 EIEF CCCCCCOC(=O)CCC1=C(C)C(=O)c2ccccc2C1=O 1857611763 CIHZBVHBZCKSCE-UHFFFAOYSA-N 328.408 4.286 30 1 EIEF CCCCCC=CCC=CC[C@@H]1O[C@H]1[C@@H](O)C=CCCCC(=O)O 2356769350 BTADBLVCZDLXJK-BJLQDIEVSA-N 336.472 4.399 30 1 EIEF Cc1cc(/C(N)=N/c2nc(-c3ccccn3)cc3ccccc23)ccn1 27554380 LOSIKXWLZZFNPG-UHFFFAOYSA-N 339.402 4.037 30 1 EIEF C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H]1Cc1[nH]c3ccccc3c12 253994873 WLNOVARACGYBHU-HXOBKFHXSA-N 344.458 4.366 30 1 EIEF O=C(/C=C/c1nc(O)c2ccccc2n1)c1ccc(C(F)(F)F)cc1 1857539576 FDYXRULEGYZHMT-MDZDMXLPSA-N 344.292 4.250 30 1 EIEF CSC=CC(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C 2356459118 YGBHBIXCSYCCOR-BOFPYLFWSA-N 334.481 4.447 30 1 EIEF C[C@H]1CCc2nc(N)c(C#N)c(-c3ccc(Br)s3)c2C1 20058396 ZMTZFMRDSMIBOG-QMMMGPOBSA-N 348.269 4.151 30 1 EIEF CC(=O)[C@@H](C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2)c(Cl)c1 169686258 ZPMMUBJSJFRYQQ-OAHLLOKOSA-N 347.201 4.328 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc(N)c(NC2CCCC2)c1 587909371 QASNQAPRTXGHIH-UHFFFAOYSA-N 341.842 4.080 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)C(F)(F)F)c1 587913031 UMMYDUHPOZVSOO-UHFFFAOYSA-N 338.712 4.493 30 1 EIEF CC1=NN(c2ccccc2)C(=O)[C@]12C(=O)C=CC[C@@H]2c1cccc(C)c1 653747403 IKHISFJIIZLAHH-DENIHFKCSA-N 344.414 4.017 30 1 EIEF C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CCC=C(COC(=O)CCC)[C@@H]2C1 2356568947 QMFZWTGKTJJOCF-SYNHAJSKSA-N 334.456 4.202 30 1 EIEF C=C(C(=O)OC)[C@@H]1CC[C@]2(C)O[C@@H]2CCC(C)=CCC[C@]2(C)O[C@@H]2C1 2356858616 TVVNXCQSQGSPEY-QEUPLWARSA-N 348.483 4.337 30 1 EIEF N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(C(=O)c2ccccc2)cc1 3611768 UADJBVXFKQEJMG-UHFFFAOYSA-N 344.326 4.490 30 1 EIEF CCOc1ccc2[nH]c(C)c/c(=N\N=C\c3ccccc3Cl)c2c1 45201316 QMLWPUJVAPXWLO-CIAFOILYSA-N 339.826 4.463 30 1 EIEF N#Cc1c(O)nc(SCc2cccc(Cl)c2)c2c1CCCC2 73129767 BYVCWQGQHGJKIR-UHFFFAOYSA-N 330.840 4.483 30 1 EIEF COC1=C(C)C(=O)/C(=C(O)/C=C/c2cc(C)cc(C)c2)C(=O)C1(C)C 101083483 HASQEWHNNWUECH-GJPWHTOCSA-N 340.419 4.227 30 1 EIEF C=C1[C@H](OC(C)=O)[C@@]23CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 238745218 KYQRGWCKTQBLKA-UKUMXFBISA-N 346.511 4.489 30 1 EIEF CC1=CC(=O)c2c(/C=N\CCC(C)C)c(O)c(O)c(C(C)C)c2C1=O 238754840 UYIGQGYXLRGUGA-NKVSQWTQSA-N 343.423 4.012 30 1 EIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(Cl)nc(Cl)c2[nH]1 587191519 QYBGFKMVZYXWIR-QMMMGPOBSA-N 333.178 4.276 30 1 EIEF C#CCOc1cccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c1 587477644 DMHQFEZTNXNNED-FQEVSTJZSA-N 336.387 4.063 30 1 EIEF Cc1cccc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2[C@H](C)C#N)c1 587650527 MOZDDAFABUFWRQ-CYBMUJFWSA-N 338.432 4.174 30 1 EIEF O=C1C/C(=N\Nc2nc(-c3cccc(F)c3)cs2)c2ccccc21 1772584374 IUFXFJWKLSFFAH-RCCKNPSSSA-N 337.379 4.352 30 1 EIEF C=C1[C@H]2CC=C3[C@]4(C)CCCC(C)(C)[C@@H]4[C@@H](O)C[C@@]3(C2)[C@H]1OC(C)=O 2356336622 MGAQBUXQYBWJAX-LBVXFGTMSA-N 344.495 4.408 30 1 EIEF C=C[C@](C)(O)C=C[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]21C 2356436739 YQHPIWOMQVRDNX-GZSKETOLSA-N 332.484 4.432 30 1 EIEF C[C@@H](NC1=N/C(=C2\C=CC=CC2=O)Nc2ccccc21)c1ccccc1 100492663 UTFSGCKJEUQRTO-JOJWKMGHSA-N 341.414 4.116 30 3 EIEF Cc1ccc(C(=O)/C=C/c2cc(C)c3c(c2)[C@H]2OC[C@H](CO3)O2)cc1 102926051 JBMONYUBBJYNSD-HMPIKURDSA-N 336.387 4.006 30 1 EIEF N#C[C@H]1C(=N)Oc2cc(Nc3ccccc3)ccc2[C@@H]1c1ccncc1 169693816 GNHJZBRRUZARMK-QUCCMNQESA-N 340.386 4.467 30 1 EIEF C=C(C)COc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587438664 HCKSRVIOOWNPKF-UTKZUKDTSA-N 336.387 4.139 30 1 EIEF N#Cc1c(F)cc([C@H]2c3c(F)cccc3C[C@H]3CCCN23)cc1F 963100771 JGSWJOOTBHYJTR-YJYMSZOUSA-N 328.337 4.085 30 1 EIEF C#CCN[C@H]1CCc2c(OCCc3cccc(Cl)c3)cccc21 1857635112 ZIBPHAICTSXSNA-IBGZPJMESA-N 325.839 4.172 30 1 EIEF N#C[C@H](NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccccc1 1911574223 ZEQAAZWCPRSSMY-IBGZPJMESA-N 331.419 4.050 30 1 EIEF CCCCC#CC#C/C=C/CCCCCC[C@H](O)C(=O)OC(C)C 58506177 BEZOVFLUXRXVOY-SGWGQVFISA-N 332.484 4.393 30 1 EIEF CCC/C=C\Cc1ccccc1C#CCCc1oc(O)c(O)c1O 169715568 NFDWFFCVWCNKCQ-PLNGDYQASA-N 326.392 4.280 30 1 EIEF C[C@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@]21CC[S@](=O)O1 253684017 JECGQPIFTAOVLD-JKNYOYKWSA-N 346.492 4.015 30 1 EIEF N#Cc1cc2nc(C3(c4ccc(O)cc4)CC3)[nH]c2cc1C(F)(F)F 586896459 REMVSFWKIBGPHJ-UHFFFAOYSA-N 343.308 4.239 30 1 EIEF N#Cc1cccnc1NCc1cccc(-c2nc3cccc(F)c3[nH]2)c1 587231169 UCJHTNNMDJBNQQ-UHFFFAOYSA-N 343.365 4.248 30 1 EIEF CCCc1c(O)ccc2c1O[C@@H]([C@@H](C#N)c1ccc(C)cc1)CC2=O 587467707 GLFZLPNDLRKMRG-FXAWDEMLSA-N 335.403 4.294 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C)CCC#N)N1 587732739 MMZMVTQNNZEJKD-FCHSOHFDSA-N 325.225 4.103 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(N)c(F)cc(Cl)c1F 587914919 IZEVAMPZRBJOGR-UHFFFAOYSA-N 328.145 4.262 30 1 EIEF C=C(C)[C@@H]1CCC(=C)[C@@H](CCC2=CCOC2=O)[C@@]1(C)CCC(=O)O 2356398401 RGTABDKCUIJTDL-QKLQHJQFSA-N 332.440 4.279 30 1 EIEF C=C1[C@H](C(=O)OC)CC[C@]2(C)c3ccc(C(C)C)c(O)c3CC[C@H]12 2356516813 KQXBCLPCINRICY-CEQIKUNHSA-N 328.452 4.475 30 1 EIEF COc1ccc(-c2oc3c(c2C#CC(C)(C)O)[C@@H](OC)CCC3)cc1 95570740 BYAIOQAAFYOOBR-KRWDZBQOSA-N 340.419 4.101 30 3 EIEF C=CCN[C@H]1CCC[C@H]1N(C(=O)CC)c1ccc(Cl)c(Cl)c1 28237201 KZPSYSNVUGEGCE-JKSUJKDBSA-N 341.282 4.433 30 1 EIEF N#Cc1cc(Cl)c2[nH]c([C@H]3Cc4cc(Cl)ccc4O3)nc2c1 587079995 JMCPWQRNUDTWDV-CQSZACIVSA-N 330.174 4.418 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(F)c(F)c(O)c(F)c1F 587915328 OSMWQFHTSNZICX-UHFFFAOYSA-N 330.664 4.010 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)NC(C)C)ccc1F 587916349 JPSYICSEFBSZFP-UHFFFAOYSA-N 345.801 4.026 30 1 EIEF Cc1ccc(C(=O)/C=C/c2nc3cc(C(F)(F)F)cnc3[nH]2)cc1 587965649 OFVBOTDGZOCCAE-VOTSOKGWSA-N 331.297 4.181 30 1 EIEF COc1cc(O)c(C(=O)/C=C/c2ccccc2SC)c(OC)c1 1772589297 FQGGBFWFYWYXSY-CMDGGOBGSA-N 330.405 4.027 30 1 EIEF O=C(O)c1cccc(/C=C/C(=O)c2ccc(N3CCCCC3)cc2)c1 1857613886 LHORTEOOXDYUOU-KPKJPENVSA-N 335.403 4.271 30 1 EIEF CCCC[C@@H](O)C=CC1=C(CC=CCCCCC(=O)O)C(=O)CC1 2356594096 IROXPWJOFNFEAI-QGZVFWFLSA-N 334.456 4.345 30 1 EIEF CC1(C)C(=O)C=C[C@]2(C)[C@@]3(C)c4[nH]c5ccccc5c4C[C@@H]3CC[C@@]12O 49048491 WLBPCNCJVFINNT-SESVXGAZSA-N 349.474 4.294 30 1 EIEF C=C([C@H]1CC[C@H]2C(C)(C)CCC[C@]12C)[C@@H]1C(=O)OC[C@@H]1CC(=O)OC 140372091 AUGASOGXBNPTHZ-DQFPKHKISA-N 348.483 4.138 30 1 EIEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43[C@@H]3CS3)[C@H]1CCC2=O 253695834 ZSIYAFPOXRGFRA-SEVYPCERSA-N 330.493 4.183 30 1 EIEF C[C@H](C#N)C[C@]1(c2cccnc2)CC(=O)c2ccc3c(c2O1)CCCC3 587516336 VZQRZQPYNAQGQE-OYHNWAKOSA-N 346.430 4.371 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(Cl)nc(O)c2c1 587909586 ZRFBAHMHAGHDJO-UHFFFAOYSA-N 345.185 4.051 30 1 EIEF COC(=O)/C=C\c1ccc(C#Cc2cc(Cl)ccc2OC)c(F)c1 587916127 CSFGUTKGRKQHCJ-WMZJFQQLSA-N 344.769 4.074 30 1 EIEF C=C(O[C@@H]1CC(=C)[C@@H]2CCC(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]21)C(C)=CC 2356579415 BODYUABFXLXDOL-YHDCXSKOSA-N 326.436 4.492 30 1 EIEF C=CC(C)(C)c1cc2c(cc1O)OC[C@H](c1ccc(O)cc1OC)C2 14594252 DKDWZBOVVLDHPS-CQSZACIVSA-N 340.419 4.289 30 1 EIEF biogenic CN(C)C12C/C(=N\O)C([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 40753352 DNCKKEOERMCILA-HVIQQXTPSA-N 334.463 4.498 30 1 EIEF CCOC(=O)/C(=C\Nc1ccc(F)cc1)C(=O)c1ccccc1Cl 101083422 BXVCUARYXYCIOR-PTNGSMBKSA-N 347.773 4.221 30 1 EIEF C=C1CC[C@@H]2[C@@](CO)(C(=O)OC)CCC[C@@]2(C)[C@@H]1CCc1ccoc1 238742786 VVRSQBGCRLDCNK-YXYSEUPNSA-N 346.467 4.137 30 1 EIEF Cc1cc(Br)c2[nH]c(-c3ccc(C)c(C#N)c3)nc2c1 587188979 XGQNTEFEQSMXOX-UHFFFAOYSA-N 326.197 4.481 30 1 EIEF C#C[C@@H]1CCC[C@@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587818095 PQOVBCQRVNQBMA-QFSBIZTOSA-N 336.248 4.141 30 1 EIEF CCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1C=O 587902225 OKJOVTPBUPBUJM-UHFFFAOYSA-N 328.795 4.350 30 1 EIEF N#Cc1cc(-c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)ccc1N 587250605 ZZKDYVNCHLAIGH-UHFFFAOYSA-N 341.374 4.058 30 1 EIEF N#Cc1ccc([N+](=O)[O-])c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587509613 HXCQEKAYQVTBOX-IBGZPJMESA-N 348.358 4.052 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc2ncnc(O)c2cc1Cl 587907712 SIQMDPIVIWGMDD-UHFFFAOYSA-N 345.185 4.051 30 1 EIEF COc1ccc(Cl)cc1C#Cc1csc(OCC(F)(F)F)n1 587913874 LYKGVSWXHUAOMW-UHFFFAOYSA-N 347.745 4.146 30 1 EIEF CCCNc1cc(F)c(C#Cc2cc(Cl)ccc2OC)cc1N 587915384 NKWZXWRZFXRNPL-UHFFFAOYSA-N 332.806 4.292 30 1 EIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)OC)C[C@@H](O)C[C@@]21C 2356653596 LZXFMXAQLYNMRU-ARXXEPJESA-N 332.484 4.432 30 1 EIEF CO[C@]12CC[C@]3(C)C(=O)C=CC3=C1CC[C@@H]1[C@H](C)C(=O)CC[C@]12C 2356671274 SOHXMQHQDKVMCB-RZOVJBFXSA-N 328.452 4.023 30 1 EIEF CCOC(=O)[C@@H]1C(=O)C=C(Nc2c(Cl)cccc2Cl)C[C@H]1C 27325975 AFSHIRCESCMXNJ-OTYXRUKQSA-N 342.222 4.077 30 1 EIEF O/N=C(/c1ccnc(Oc2ccc(F)c(F)c2)c1)N1CCCCCC1 72101721 SLJRBGKBVDBNSR-PYCFMQQDSA-N 347.365 4.164 30 1 EIEF CN1[C@@H]2CC[C@@H]1/C(=C/c1ccsc1)C(=O)/C2=C\c1ccsc1 101970929 WYVMFRBWOTYIDF-CCLCDAQZSA-N 327.474 4.322 30 1 EIEF NC(=O)c1ccccc1/N=C/CC(=O)c1ccc(Cl)cc1Cl 169688431 CKJWIQLBSOVGOK-DNTJNYDQSA-N 335.190 4.068 30 1 EIEF C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/[C@@H](OC(=O)/C(C)=C/C)[C@H]12 238754133 TVZVGKUKJBIRJK-ULWCJKCRSA-N 330.424 4.039 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(C#N)c2)N1 587730026 FDQGXOMECFKLLH-QGHHPUGFSA-N 345.215 4.083 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(Br)c1 587900641 PFIQWYZKLROABA-UHFFFAOYSA-N 336.616 4.093 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C(C)C)c(N)c([N+](=O)[O-])c1 587903930 VQFVBCWANMJPAX-UHFFFAOYSA-N 344.798 4.362 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c2c1CC(C)(C)O2 587910311 UXSMVWPWTAHTHN-UHFFFAOYSA-N 342.822 4.471 30 1 EIEF CCNCCNc1cc(C2CCCC2)c(C#N)c2nc3ccccc3n12 1772624049 NRIZOBCKUZLADQ-UHFFFAOYSA-N 347.466 4.038 30 1 EIEF C=CCOc1cc2c(cc1OC)[C@H](C)[C@H](c1ccc3c(c1)OCO3)O2 2356338001 KBAIKNVJCMHWGU-FKIZINRSSA-N 340.375 4.226 30 1 EIEF C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(CC[C@H](O)[C@]3(C)C(=O)OC)[C@@H]2CC1 2356609722 LEXVEPPGXULBBX-NITCWVKZSA-N 332.484 4.265 30 1 EIEF N#CC[C@]1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21 26730687 ZYWVZVYHWOUCFQ-JOCHJYFZSA-N 339.398 4.154 30 1 EIEF C#CCOc1cccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c1 587477645 DMHQFEZTNXNNED-HXUWFJFHSA-N 336.387 4.063 30 1 EIEF C=CCC[C@]1(C2CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604841 ZIOVTLJCKFKABS-GHTZIAJQSA-N 336.387 4.469 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C(C)(C)C)cc(O)c1O 587899440 DAPIQVIQKJYFSG-UHFFFAOYSA-N 330.811 4.457 30 1 EIEF COc1ccc(-c2n[nH]cc2C#Cc2cc(Cl)ccc2OC)cc1 587903325 CLRUPFKJAOJGRV-UHFFFAOYSA-N 338.794 4.147 30 1 EIEF C#CCOc1ccc2c(c1)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)[C@@H]1CC2 1857539405 BIIQTNVKHZMCNZ-NZQKXSOJSA-N 346.474 4.151 30 1 EIEF CC(C)=C1C[C@@]2(C)[C@H](CC1=O)C[C@H](OC(=O)C=CCS)C[C@H]2C 2356477371 UJGGTPOZNYWRBS-NXEZDXNNSA-N 336.497 4.136 30 1 EIEF C/C=C(/C)C(=O)O[C@@H]1c2c(C)coc2CC2=CC(=O)C[C@H](C)[C@]21C 14453041 JEONCFNJWWERCQ-OLQHVUIGSA-N 328.408 4.236 30 1 EIEF O=C1C=C(c2ccc3c(c2)Sc2ccccc2S3)C(=O)C=C1O 66066168 KRZYZBDPVGDHOK-UHFFFAOYSA-N 338.409 4.280 30 1 EIEF C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCCCC#N 100871275 XKDFSTVBCWLGSK-HBGVWJBISA-N 326.484 4.390 30 1 EIEF C=CCN1CCC[C@@H]2[C@@H]3CC[C@H]([C@@H]21)[C@@H]1c2[nH]c4ccccc4c2CCN31 238781438 CTTKCTJSIDQCGZ-WXRDQJQYSA-N 347.506 4.126 30 1 EIEF COc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1 473097029 CSKBSJLDJMVKOU-UHFFFAOYSA-N 330.339 4.190 30 1 EIEF COC(=O)c1cccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586900974 HDMPHKKDPFGADA-UHFFFAOYSA-N 342.354 4.009 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N(C)C)c(Cl)c1 587903862 RXCSUJMZRCNBEF-UHFFFAOYSA-N 348.229 4.104 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(CN(C)C)c[nH]c2c1 587907063 CQIVGVFTTIOMJP-UHFFFAOYSA-N 338.838 4.291 30 1 EIEF C=C1[C@H](OC(=O)C(C)=CC)CC[C@]2(C)CC[C@H]([C@@H](C)C(=O)O)C[C@@H]12 2356574666 ICZYXHWGOOKQGA-SDKGRYJGSA-N 334.456 4.358 30 1 EIEF C[C@H]1[C@@H]2CC[C@H]3[C@@H]4C(=O)C=C5C=CCC[C@]5(C)[C@H]4CC[C@@]32CN1C 2356680347 DYDXWQDMKIXUSG-UNKHKKSXSA-N 325.496 4.225 30 1 EIEF CCCCC[C@](C)(O)C=C[C@@H]1C=CC(=O)[C@H]1CC=CCCCC(=O)O 2356710208 UEBXYYKXJUBAJX-WFXMLNOXSA-N 348.483 4.446 30 1 EIEF CC1(C)CN(C2=CCCC2=O)c2cc(Br)ccc2S1 13525456 KBFIAWOTKLUVEN-UHFFFAOYSA-N 338.270 4.387 30 1 EIEF C[C@@H]1CC(=O)C=C2C=C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]43CCC(=O)O3)[C@@H]21 72187446 KASXBXVFLCCKLH-IRNAYRMHSA-N 340.463 4.226 30 1 EIEF C#CCOCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1 169322398 ZWMRPDIXKZSSNX-UHFFFAOYSA-N 342.398 4.494 30 1 EIEF Fc1cccc(C=NN=c2cc[nH]c3ccc(C(F)(F)F)cc23)c1 299810658 SFAHWRNXWOEOEX-UHFFFAOYSA-N 333.288 4.261 30 1 EIEF C=C1C(=O)O[C@@H]2C[C@H](C)C(CC[C@@H](C)OC(=O)[C@H](C)CC)=CC[C@H]12 473145674 ZBGWIMSBDXFNEF-KGZKIYMESA-N 334.456 4.199 30 1 EIEF CC(=O)C1=C(C)N=C2Sc3ccccc3N2[C@@H]1c1ccc(O)cc1 473247257 CMIVPARBXQFKAI-GOSISDBHSA-N 336.416 4.278 30 1 EIEF C=C[C@]1(C)CC[C@H]2[C@]3(CC(C)=O)CCCC(C)(C)[C@@H]3C[C@@H](O)[C@@]2(O)C1 2356538512 GZWVVGOLQXOTFY-IVDWBNGSSA-N 348.527 4.266 30 1 EIEF CC(=O)C=C[C@H]1C(C)=C[C@@H](OC(=O)Cc2ccccc2)CC1(C)C 2356788742 CJVOWKUNSINKEI-MOPGFXCFSA-N 326.436 4.279 30 1 EIEF C[C@](C#N)(COc1ccccc1Cl)NC(=O)c1ccc(Cl)cc1 29045753 QMUNGTYKIOKMJL-KRWDZBQOSA-N 349.217 4.084 30 1 EIEF CNCCC[C@]1(c2ccc(F)cc2)OC(C)(C)c2cc(C#N)ccc21 40973195 AJRXGUDPNCWOIG-OAQYLSRUSA-N 338.426 4.206 30 1 EIEF CN(C)C1CSC(C#N)(c2ccc(Cl)c(Cl)c2)SC1 103190056 NPRJQPNAKMSURV-UHFFFAOYSA-N 333.309 4.080 30 1 EIEF CC(C)(C)CCC(=O)[C@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1 169692577 FNRDQOMMHCJJEK-ZDUSSCGKSA-N 340.345 4.179 30 1 EIEF CC/C(C)=C/C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)O 238731895 UYEOPIHUGAUJAB-OHKQVCINSA-N 348.483 4.121 30 1 EIEF C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3CC[C@]21C 253915671 IMONTRJLAWHYGT-LYSZKAAZSA-N 340.463 4.063 30 1 EIEF N#Cc1nc(Cl)cc2[nH]c(-c3ccc(-c4nccs4)cc3)nc12 587023569 MLYHTDQQSLAEKR-UHFFFAOYSA-N 337.795 4.273 30 1 EIEF N#CC[C@@]1(c2cccc(C#N)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587502875 FUWFKJQGNBICAM-QFIPXVFZSA-N 342.398 4.211 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)/C=C\N(C)C)cc1 587904907 CNHPBXANVIZMFO-SEYXRHQNSA-N 339.822 4.006 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc([C@H]2CCCN2)c1 587916565 MYJRUDFJOQEUMX-GOSISDBHSA-N 329.802 4.312 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(C)nc(SC)nc1Cl 587919599 QVRDEBBGBZADDV-UHFFFAOYSA-N 339.247 4.222 30 1 EIEF C=C[C@]1(C)C=C2[C@H](O)C[C@@H]3[C@](C)(C(=O)OC)CCC[C@]3(C)[C@H]2CC1 2356634766 MBGPNGFQXJMALC-GKPQQFFGSA-N 332.484 4.265 30 1 EIEF CC(=O)C1=C[C@@H]2C(C)(C)CCC[C@]2(C)[C@@](O)(CCc2ccoc2)O1 15251107 WSSCNWKOTDHBCG-YZGWKJHDSA-N 332.440 4.237 30 1 EIEF biogenic CN(C)CCCN1c2ccccc2Sc2ccc(/C=N/O)cc21 29333730 PXGYZOKOFLMHTR-CPNJWEJPSA-N 327.453 4.049 30 1 EIEF C=C1[C@H](O)CC(=C/C=C/CCC[C@@H](C)CCCC(C)(C)O)C[C@H]1O 34842827 LUSMPDMKQNFYAA-VTGVEZJUSA-N 336.516 4.288 30 1 EIEF CCCCCCCCCCCCCC(=O)N[C@H]1CCCCNC1=O 43450621 VMZXANXMVLCQNU-SFHVURJKSA-N 338.536 4.472 30 1 EIEF CC1(C)OC(=S)Nc2ccc(-c3ccc(C#N)n3CCCF)cc21 49088332 NWQAZIJIOJNVLS-UHFFFAOYSA-N 343.427 4.348 30 1 EIEF C=CCO/C(O)=C1\C(C)=Nc2nc3ccccc3n2[C@@H]1c1ccncc1 101469102 WMDIWCFWNIZQGL-SELCWUDQSA-N 346.390 4.099 30 1 EIEF N#Cc1ccc2nc(-c3ccoc3COc3ccc(C=O)cc3)[nH]c2c1 586900339 GCYGTOIUEIFJIB-UHFFFAOYSA-N 343.342 4.086 30 1 EIEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)OC)[C@H]4CC[C@@]3(C2)[C@@H]1O 2356628603 YTLCFXIFEIWKEL-IIJALIKYSA-N 332.484 4.099 30 1 EIEF N#Cc1ccc(-c2ccc(N3CC[C@@H]4CN(CC5CC5)C[C@@H]43)cc2)cc1 43120396 XEUBHDVWPSGZRK-GGAORHGYSA-N 343.474 4.146 30 1 EIEF CCCCCCCC/C=C/C#CC#CCCCC(=O)O[C@@H](C)C(=O)O 142199819 VTFYUTDOCZDRSM-VYENPZKTSA-N 346.467 4.487 30 1 EIEF C=CCn1cccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577341 NDHGLWSISFSPEM-GHTZIAJQSA-N 347.370 4.083 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(C(C)(C)C)N1 587733539 OIQIKOFXMGARNJ-QLJPJBMISA-N 339.252 4.277 30 1 EIEF C=C1C[C@H](O)[C@H](C)[C@@](C)(CCc2ccoc2)CC=CC=C1C(=O)O 2356606286 JWDPFPISPHBQDH-ZAAXVRCTSA-N 330.424 4.133 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(=O)C(C)=CC)C[C@H]12 2356617003 NGWGQJWDUGJASR-KZNAEPCWSA-N 330.424 4.039 30 1 EIEF C=C(C)[C@@H]1Oc2c(OC)cc(C(C)=O)cc2[C@@H]1OC(=O)C=C(C)CC 2356651533 QVXCNIQRSJMGJY-ICSRJNTNSA-N 344.407 4.176 30 1 EIEF CCCCCC(=O)C=C[C@H]1CCC(=O)[C@H]1CC=CCCCC(=O)O 2356789914 DWHWGYILIWWFAI-WMZOPIPTSA-N 334.456 4.489 30 1 EIEF N#Cc1ccc(NC(=N)NC(=N)Cc2c(Cl)cccc2Cl)cc1 6524950 HZCQEPUEQYPGAF-UHFFFAOYSA-N 346.221 4.021 30 1 EIEF C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC1CC1 25963863 AXYMUXKMWNDOHO-BKTZOKNPSA-N 342.479 4.245 30 1 EIEF CC(=O)c1cc(OCc2cccc(F)c2)ccc1OCCCC#N 28221223 GYEYJBGGIFLBIK-UHFFFAOYSA-N 327.355 4.290 30 1 EIEF C=C1CC[C@@H]2O[C@@]2(C)CC[C@H]2[C@H]1C[C@]2(C)C(=O)CC[C@H](C)OC(C)=O 40876293 XGYBYMODODSAGE-YLPRBDKHSA-N 348.483 4.217 30 1 EIEF CCOc1ccc2/c(=N/N=C\c3cccc(Cl)c3)cc(C)[nH]c2c1 64622117 WHWKCMYPTXFJEG-MTJSOVHGSA-N 339.826 4.463 30 1 EIEF CO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)cc1 103993293 DTFKBISELDWDCK-DOMQTXCISA-N 341.407 4.010 30 1 EIEF CC(=O)N[C@@H](C)c1ccc(C#Cc2ccc(OC3CCC3)cc2)cc1 113409641 JQRDHPCGSNXKMM-INIZCTEOSA-N 333.431 4.215 30 1 EIEF O=C(NO)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1 653843962 CDCGMRYYMQFOPS-UHFFFAOYSA-N 332.403 4.012 30 1 EIEF O=C[C@@H](CCCCCCCC=CCCC(=O)O)[C@@H]1C=C(CO)CC1 2356385068 RLKSPRZGPMMLAL-RBUKOAKNSA-N 336.472 4.282 30 1 EIEF C[C@H]1COc2c(O)c3c(c(O)c21)C(=O)C=C1C(C)(C)CCC[C@]13C 15196674 MAXBZLCRMKJTGB-WVDJIFEKSA-N 328.408 4.184 30 1 EIEF biogenic CCCCCCCCCCC(O)(CC(=O)OCC)CC(=O)OCC 43422643 GPUDEOVTWGVFGR-UHFFFAOYSA-N 344.492 4.155 30 1 EIEF COc1ccc([C@H]2CC(=NO)C[C@H](c3ccc(OC)cc3)N2C)cc1 96931364 ABQXJYQNKYZVQE-WOJBJXKFSA-N 340.423 4.042 30 1 EIEF C/C(=N/O)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 253791502 SLYPLXIICAIYLS-BAPWOAGLSA-N 343.467 4.164 30 1 EIEF C=C(C)[C@@H]1CC=C([C@@H]2CC[C@](C)(NC=O)[C@H]3CCC(C)=C[C@@H]32)CO1 2356405533 WFPKOHOITURHCT-SSTJLMRISA-N 329.484 4.165 30 1 EIEF C=C1CC[C@@H]2[C@](C)(CC[C@H](O)[C@]2(C)C(=O)O)[C@H]1CCc1ccoc1 2356656231 FUWDWKQNRJAIAJ-YQXATGRUSA-N 332.440 4.047 30 1 EIEF CN1[C@H]2CC[C@@H]1/C(=C\c1ccsc1)C(=O)/C2=C\c1ccsc1 8548321 WYVMFRBWOTYIDF-NCLCZIAFSA-N 327.474 4.322 30 1 EIEF C[C@H]1COc2c(O)c3c(c(O)c21)C(=O)C=C1C(C)(C)CCC[C@@]13C 15196670 MAXBZLCRMKJTGB-FVINQWEUSA-N 328.408 4.184 30 1 EIEF biogenic COc1cccc(-c2cs/c(=N\N=C(/C)c3cccs3)[nH]2)c1 58540738 UQNZPZWAEOTIFG-WOJGMQOQSA-N 329.450 4.138 30 1 EIEF C[C@]12CC[C@@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C(F)F)[C@H]1CCC2=O 299805061 HSMCEDAOAKMTGP-DARRDWLOSA-N 338.394 4.218 30 1 EIEF Cc1nc(-c2ccccc2)sc1Cc1nc2ccc(C#N)cc2[nH]1 587011343 JUVCVBRBISQNTL-UHFFFAOYSA-N 330.416 4.457 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(C(C)(C)C(=O)O)c1 587904099 BNIGYGBDVZQJIE-UHFFFAOYSA-N 328.795 4.111 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C=O)c1 587904254 GRDSAEUXXFLCHX-UHFFFAOYSA-N 349.611 4.323 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(=O)CC(C)C)CC=C(C)CC[C@@H]12 2356637367 QOVQVIASNOEVOH-OKZBNKHCSA-N 332.440 4.119 30 1 EIEF O=C1C=C/C(=C/C=C2/C=Cc3cccc(O)c3N2)C=C1Br 12474928 YABVGFBXGLFXQC-LJASDZLTSA-N 342.192 4.059 30 3 EIEF COc1ccc2[nH]c(C(F)(F)F)c(/C=C/C(=O)c3ccncc3)c2c1 224264322 CWIHUVWNYHHZQG-HWKANZROSA-N 346.308 4.486 30 1 EIEF C=C1[C@@H](OC(=O)/C(C)=C\C)CC[C@]2(C)CC[C@@H]([C@@H](C)C(=O)O)C[C@@H]12 238754097 ICZYXHWGOOKQGA-JWRCUURLSA-N 334.456 4.358 30 1 EIEF Cc1cc(C#Cc2nc3cc4ccccc4cc3[nH]2)ccc1[N+](=O)[O-] 587262436 SSHXWKSKYUJBGD-UHFFFAOYSA-N 327.343 4.333 30 1 EIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCCC#N)N1 587736291 ZUMGVEBYHNHGSH-ZUZCIYMTSA-N 325.225 4.031 30 1 EIEF Cc1cccn2cc(Cc3nc(-c4ccc(C#N)cc4)cs3)nc12 587921614 KQKKDXIZFFQDHH-UHFFFAOYSA-N 330.416 4.229 30 1 EIEF C=CCCCCCCCC[C@@H]1C[C@H](C[C@H](COC)OC)C(=O)O1 2356337867 FTGCKUMDSDOOLW-KZNAEPCWSA-N 326.477 4.276 30 1 EIEF CC1=C[C@@H]2OCC(C)=C2CCC(C(=O)O)=CCC[C@]2(C)O[C@@H]2CC1 2356384610 MRNXBWBKOQQJNE-NSHGMRRFSA-N 332.440 4.171 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C(C)(C)CCC#N)N1 587733113 NPTRUYLIZZRFIJ-MEBBXXQBSA-N 339.252 4.493 30 1 EIEF COc1cccc([C@@]2(CCCC#N)NCCc3cc(C)c(F)cc32)c1 962143629 IIQDEKOINVPITQ-OAQYLSRUSA-N 338.426 4.226 30 1 EIEF C#CCOc1c(OC)cccc1[C@H]1c2ccccc2C[C@H](C)N1CCC 963233517 UPTFYRQAZMDCRA-HTAPYJJXSA-N 349.474 4.453 30 1 EIEF CCCCCC=C[C@H](O)[C@@H]1O[C@@H]1CCCCCCCC(=O)OC 2356526930 PDGUXIIVPKODNL-SCTDSRPQSA-N 326.477 4.155 30 1 EIEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC21OCCO1 254011947 KFDWIKRQOPJCDM-WPVAHCMFSA-N 330.468 4.261 30 3 EIEF O/N=C(/c1ccnc(Oc2cccc(F)c2)c1)N1CCCCCC1 72102884 KPLXOTBNOJLUDJ-UZYVYHOESA-N 329.375 4.025 30 1 EIEF N#CCCN(Cc1coc(-c2ccc(O)cc2)n1)C1CCCCC1 72185791 GFQLKPAILNFRSV-UHFFFAOYSA-N 325.412 4.096 30 1 EIEF CCCCCCCCCCOc1cccc(C(=O)CC(=O)C(=O)O)c1 84652058 XNLLYYZXIMGBHI-UHFFFAOYSA-N 348.439 4.433 30 1 EIEF CC(=NNC(=S)Nc1ccc(F)cc1F)c1cc2ccccc2o1 261075894 AWFGMPXWNSZBJK-UHFFFAOYSA-N 345.374 4.422 30 1 EIEF Cc1oc2c(c1-c1nc3cc(C#N)cc(Cl)c3[nH]1)C(=O)CCC2 586902474 AWHBDLHWOIPJPL-UHFFFAOYSA-N 325.755 4.175 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(O)c1C(F)(F)F 587913796 IEOJINLLEPTPFH-UHFFFAOYSA-N 326.701 4.473 30 1 EIEF C#CCN[C@H]1CCc2c(OCCCOc3ccc(CC)cc3)cccc21 1857635223 FJXPLEZWLPEXNQ-QFIPXVFZSA-N 349.474 4.307 30 1 EIEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCCC(C(=O)OC)=CC[C@@H]12 2356766363 ZHVUKTMVOHMNHM-RBUKOAKNSA-N 344.451 4.430 30 1 EIEF COC(=O)[C@]1(C)CC(=O)C2=C(c3ccoc3)C[C@]3(C)C2=C1CC[C@@H]3C 13385601 UZOFSGSGPZZHSD-IOSSYPJHSA-N 340.419 4.322 30 1 EIEF biogenic C[C@H](O)C#C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13671385 OOKSFLKUAWWTCR-MQHAWDQBSA-N 344.539 4.390 30 1 EIEF O=C1N/C(=N/c2nsc3ccccc23)S/C1=C/c1ccccc1 89456207 SFZMBRAWNOHSKH-GXDHUFHOSA-N 337.429 4.188 30 1 EIEF C=CC[C@@]12O[C@@]3(OC)C[C@@H]1[C@H](C)[C@H](c1ccccc1)[C@H]2[C@]3(O)CC=C 254005567 GKPNUFZIPLSBQN-PBLHBYQSSA-N 340.463 4.051 30 1 EIEF C=CCn1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2ccccc21 587429366 BKARXFVBNPAJOK-ZHRRBRCNSA-N 345.398 4.325 30 1 EIEF N#Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587614647 UAZNOWVJZSVGCZ-LPHOPBHVSA-N 349.367 4.028 30 1 EIEF COC(=O)/C=C/c1cccc(C#Cc2cc(Cl)ccc2OC)c1F 587917064 ZAKUSMYBFUKAMR-DHZHZOJOSA-N 344.769 4.074 30 1 EIEF C[C@H]1C[C@H]2C[C@@H](C)[C@H]3CC[C@@](C)(NC=O)[C@@H]4CC[C@H]([C@@H]2[C@@H]34)[C@@]1(C)C#N 2356333261 ONXNDTVZDXSXMX-PKFFCROKSA-N 342.527 4.385 30 1 EIEF CSC=CC(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@@]2(C)[C@@H]1C 2356459121 YGBHBIXCSYCCOR-XVSDVWIESA-N 334.481 4.447 30 1 EIEF COc1cc(/N=C/C2=C(O)CC(C)(C)CC2=O)c(OC)cc1Cl 4166778 IIOXRJLWWNFXLP-DJKKODMXSA-N 337.803 4.261 30 1 EIEF C=CCc1cc2c(c3c1O[C@H](c1ccc(O)c(OC)c1)[C@@H]3C)OCO2 13340048 NTHOSUNVVUWMGQ-ZMZPIMSZSA-N 340.375 4.095 30 1 EIEF biogenic O=C(O)[C@H](Cc1ccccc1)Oc1ccc(C#Cc2ccccc2)cc1 45286817 OSGLQLKJGXNGEB-QFIPXVFZSA-N 342.394 4.161 30 1 EIEF CCCCCC(/C=C\C(O)=C1/C(=O)CN(C)C1=O)=C\c1ccccc1 169290003 FOSMEVCFCGSSOK-ZQGZXIHHSA-N 339.435 4.060 30 1 EIEF C[Si](C)(C)C#CCCCCC(=O)c1ncc(-c2ccccn2)o1 170064057 LCQJRGFWCONPKG-UHFFFAOYSA-N 326.472 4.361 30 1 EIEF Cc1cc(Br)c2[nH]c(COc3ccc(C#N)cc3)nc2c1 587189638 DTJCNLPHXVHWLQ-UHFFFAOYSA-N 342.196 4.085 30 1 EIEF C=CCn1cccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587752066 BKWGVBQFYUIBQZ-GTNSWQLSSA-N 349.247 4.199 30 1 EIEF C=CCOc1ccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1 587873863 OLMXCPBGXLDQNC-UHFFFAOYSA-N 336.322 4.048 30 1 EIEF CCNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1Cl 587903728 OBIYRFPLGUDIEM-UHFFFAOYSA-N 348.229 4.152 30 1 EIEF Cc1nc([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)[nH]c1C 963190255 DTJBSDWQUGXKIA-LEWJYISDSA-N 342.446 4.239 30 1 EIEF C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@@H]1c1cccc(F)c1 103522922 JPMFCOZMLFSMSL-GOSISDBHSA-N 341.382 4.363 30 1 EIEF CCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccn1 104033354 GSGDTABQCFSLLG-QGBVPWCLSA-N 340.423 4.233 30 1 EIEF CC[C@H](C)[C@]1(CC#N)N[C@@H](C)Cc2cc(Br)c(F)cc21 587732419 LOBYILHEHNOMPX-MMPTUQATSA-N 339.252 4.277 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(CNC(C)C)c1 587915999 ZSWSTFCDDCPVBO-UHFFFAOYSA-N 331.818 4.386 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc2nsnc12 587920162 BRVLWBGFANKVRM-UHFFFAOYSA-N 335.215 4.407 30 1 EIEF CCCCC[C@H](O)C=CC=CC=CC=C[C@H]1O[C@@H]1CCCC(=O)O 2356305462 YNHSGCYEQVDEOY-IPMKNSEASA-N 334.456 4.175 30 1 EIEF CCCCCC=CCC=CC[C@@H]1O[C@H]1[C@H](O)C=CCCCC(=O)O 2356769352 BTADBLVCZDLXJK-HBFSDRIKSA-N 336.472 4.399 30 1 EIEF COC1=CC(=O)c2nc(-c3ccc(-c4ccccc4)cc3)ccc2C1=O 26278314 ZVOMPOTYFVNIRQ-UHFFFAOYSA-N 341.366 4.325 30 1 EIEF C=C1CC[C@@H]2[C@@]3(C)CCC[C@@]2(C(=O)OC3)[C@@H]1C[C@H](O)c1ccoc1 34827581 KYZAWEZJJFQWBQ-FPPGBKCQSA-N 330.424 4.019 30 1 EIEF biogenic,in-vitro CC(C)C[C@H](O)[C@@H](C)C(=O)/C=C\c1ccc(Br)cc1 40563998 BDVBMLSZDANBED-LUZRZRPISA-N 325.246 4.075 30 1 EIEF CCOc1ccc(/N=C/C=C(/O)c2ccc(OC)cc2)c([N+](=O)[O-])c1 102958072 YJLJUAXPCMSOQM-XOBNHNQQSA-N 342.351 4.304 30 1 EIEF C=C[C@]1(C)CC[C@]2(O1)[C@H](C)C(=O)C[C@@H]1[C@@](C)(C(=O)OC)CCC[C@]12C 238782945 XMRLCBFWUCMSNW-CJCZRZKPSA-N 348.483 4.075 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(C)sc2c(O)nc(C)nc12 587920192 DTONWJOPFIVNHI-UHFFFAOYSA-N 344.823 4.076 30 1 EIEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]1(C)[C@@H](C[C@H]3OC(C)=O)C(C)(C)CC[C@H]1O 2356581270 QKHDLDUUJNERQH-OAWXYTOASA-N 346.511 4.488 30 1 EIEF CC(C)C1=C(O)C(=O)C2=C(CC[C@@]3(C)C(C)(C)C(=O)CC[C@@]23C)C1=O 2356713778 RNKRIUHSDRDXJU-SFTDATJTSA-N 344.451 4.098 30 1 EIEF CCCCCC=CCC=CC[C@@H]1O[C@@H]1[C@@H](O)C=CCCCC(=O)O 2356769351 BTADBLVCZDLXJK-CMKODMSKSA-N 336.472 4.399 30 1 EIEF CC(=O)Nc1ccc(O)c(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c1 58592722 CQPBUBRALXREJX-FNORWQNLSA-N 349.308 4.266 30 1 EIEF Cc1c/c(=N\N=C/c2ccccc2)c2cc(C(F)(F)F)ccc2[nH]1 64585669 FSAILJBLACXIAC-JJFYIABZSA-N 329.325 4.430 30 1 EIEF C#Cc1cccc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1 586881447 WMMVKJANLKZHCV-UHFFFAOYSA-N 337.251 4.260 30 1 EIEF COC(=O)c1[nH]c2ccccc2c1C#Cc1cc(Cl)ccc1OC 587911414 SBNXDIMBDPYQMM-UHFFFAOYSA-N 339.778 4.016 30 1 EIEF COc1ccc(C#Cc2ccc3c(=O)c4ccccc4n(C)c3c2)cc1 15934044 VZPZORRCSCNFIT-UHFFFAOYSA-N 339.394 4.100 30 3 EIEF Nc1c([S@@+](O)c2ccccc2)sc2nc3c(cc12)CCCC3 3683243 UNAWIVOYXDBKLS-JOCHJYFZSA-N 329.470 4.267 30 1 EIEF C=CCOc1cc(OC)c(C(=O)/C=C/c2ccco2)c(OCC=C)c1 40423602 TTWWLORBXMIEAJ-CMDGGOBGSA-N 340.375 4.314 30 1 EIEF Cc1cc(Br)c2nc(-c3ccc(F)cc3C#N)[nH]c2c1 587157919 PLUMISDQRQXXTK-UHFFFAOYSA-N 330.160 4.312 30 1 EIEF CCCc1c(O)ccc2c1O[C@@]1(CCc3cc(C#N)ccc31)CC2=O 587467183 DNRYHHKUOQXDRK-NRFANRHFSA-N 333.387 4.023 30 1 EIEF Cc1cc(C)cc([C@@]2(C=O)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587523281 KQYLZAOUASZRTO-QFIPXVFZSA-N 334.415 4.242 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(Br)c1C=O 587900213 NHKCMPAECIOXMT-UHFFFAOYSA-N 349.611 4.323 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccccc1C(C)(C)C(=O)O 587901802 TZCWXZULFDXIKV-UHFFFAOYSA-N 328.795 4.111 30 1 EIEF C[C@@H]1[C@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C2)CN1C 2356501223 QVVMPBJPEWSQSL-HIEKTYPRSA-N 327.512 4.449 30 1 EIEF C#C[C@@H]1CN2CC[C@H]1C[C@H]2CN(Cc1ccccc1)Cc1ccccc1 2356873340 YGGABIIDQOOCOT-SGNDLWITSA-N 344.502 4.032 30 1 EIEF COc1ccc(OC)c(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1 61921139 PDZNNHBVYVQBJQ-CQSZACIVSA-N 326.367 4.373 30 3 EIEF CC(C)(C)N/C(=N\c1nccs1)Nc1cccc2ncccc12 26159487 BARGXFHVTDYCNS-UHFFFAOYSA-N 325.441 4.179 30 1 EIEF CCCCCCCCn1cc(-c2cc3ccccc3oc2=O)nn1 95580435 ZQTRFXUYLCUXEZ-UHFFFAOYSA-N 325.412 4.412 30 1 EIEF C=C(C)[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C/SC)[C@@H]2C 169498615 OHANKWLYFDFHOJ-GPONIZCZSA-N 334.481 4.303 30 1 EIEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@@H]3OC(C)=O 238745698 AEEKIKNDLRNSJD-CSGHFTSRSA-N 346.511 4.489 30 1 EIEF N#C[C@H]1c2ccccc2C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587508358 UYJWZVPKXDRVJH-SIKLNZKXSA-N 329.399 4.133 30 1 EIEF C#CCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587522353 LCHCZKBLIQEYER-OAQYLSRUSA-N 332.399 4.284 30 1 EIEF N#Cc1c(-c2cccc(Br)c2)[nH]c2c(C(=O)O)cccc12 587636676 CDJMPTYCEHGNBR-UHFFFAOYSA-N 341.164 4.167 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(O)cccc1Br 587901904 ZFFKWCFTKWHZSL-UHFFFAOYSA-N 337.600 4.217 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C)cc2c1OCCC2=O 587911114 IXMRMEQXIUZRPU-UHFFFAOYSA-N 326.779 4.022 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C)cc2sc(=N)[nH]c12 587920489 IMJQSEQOZRTSQX-UHFFFAOYSA-N 328.824 4.079 30 1 EIEF C#CCOC(=O)c1ccc(/C=C/c2cc(OC)c(C=C)c(OC)c2)cc1 1857565983 ZAPCDTHTVDRONQ-BQYQJAHWSA-N 348.398 4.307 30 1 EIEF CCC=C[C@@H](CC[C@H](CCCCC)C1=C(O)C(=O)C=CC1=O)OC 2356347957 TYEYBRGUMMKRGI-HOTGVXAUSA-N 334.456 4.464 30 1 EIEF C=C1CO[C@@H]2C3=CC[C@@H]4[C@H](CC[C@@H]5OC(C)(C)OC[C@@]54C)[C@H]3CC[C@H]12 2356779910 YUZYSBYSZBQVGR-BGQRKWCTSA-N 344.495 4.482 30 1 EIEF O=C(NC1CCCCC1)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 3124588 LTWISWOMQMYGLE-UHFFFAOYSA-N 345.205 4.109 30 1 EIEF biogenic COc1cccc(/C=C/C(=O)c2cc(OC)c3occc3c2OC)c1 29126556 JOVVJVRPVLASBR-BQYQJAHWSA-N 338.359 4.355 30 1 EIEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)N3[C@@H](C)CC[C@H]3C)cn2)c1 72183239 HYMQAPQPDYANHU-QIMMGWNBSA-N 339.439 4.499 30 1 EIEF C=C1C[C@@]23CC[C@@H]4[C@@](C)(COC(C)=O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O 82155135 QLKIDMAQBRGVKC-FEWKRZFKSA-N 346.511 4.489 30 1 EIEF Oc1c(/C=N/c2ccc(Cl)cc2)cnn1-c1cccc(Cl)n1 101474475 NYQWAIXBCOZOLQ-QGMBQPNBSA-N 333.178 4.030 30 1 EIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccccc1F)CC2=O 587466269 KKSCZRKSKYOZCL-FQEVSTJZSA-N 339.366 4.258 30 1 EIEF COc1ccc(C)cc1NC(=S)N/N=C/c1ccc(SC)cc1 6522275 RYBSUMZQGTWHSI-WOJGMQOQSA-N 345.493 4.046 30 1 EIEF CC(C)COc1ncccc1/C(=N/O)Nc1ccc(C(C)C)cc1 72181922 WQPGZJSQMGZWKD-UHFFFAOYSA-N 327.428 4.488 30 1 EIEF COc1cc(/C=C/C(=O)SCc2ccccc2)cc(OC)c1OC 73138627 UELGBYSECHPVBU-MDZDMXLPSA-N 344.432 4.186 30 1 EIEF C#CCOc1ccc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1 82230167 MDLIKGRUHAOPOT-FQEVSTJZSA-N 347.414 4.240 30 1 EIEF C=C(C)[C@H]1C[C@@]23[C@H](O[C@@H]2[C@](C)(Cl)C=C(Br)C3(C)C)O1 238760519 BGXXYVUFQBVGSR-DJOIZQNCSA-N 347.680 4.379 30 1 EIEF C=CCc1cccc2[nH]c(-c3ccc([C@@H]4C[C@H]4C(=O)OC)cc3)nc12 587787891 XJKFVCWKIIJGNL-DLBZAZTESA-N 332.403 4.235 30 1 EIEF Cc1cccc(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880101 QRIDDSQUEXUTEH-UHFFFAOYSA-N 346.257 4.321 30 1 EIEF CC(C)C[C@@H](O)[C@H](C)C(=O)/C=C\c1ccc(Br)cc1 40564007 BDVBMLSZDANBED-BMOJOGHMSA-N 325.246 4.075 30 1 EIEF Cc1ccc(Oc2ccc(/C(=N/O)N3CCCCC3)cn2)c(C)c1 72141011 IALWQFWVTGUSJB-VZCXRCSSSA-N 325.412 4.112 30 1 EIEF C[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3O[C@@]32C)[C@@]12C[C@@H](c1ccoc1)OC2=O 166956749 LQZFCXIQXXLGKL-GWUXEJKESA-N 330.424 4.258 30 1 EIEF COc1cccc([C@H](C)Cc2nc3cc(C#N)cc(Cl)c3[nH]2)c1 587932235 RIPMRQIFDFVXIN-LLVKDONJSA-N 325.799 4.443 30 1 EIEF CCCn1c(O)nc2cccc(Oc3cc(Cl)cc(C#N)c3)c21 1857597877 LFYWPMJWZMLUDM-UHFFFAOYSA-N 327.771 4.469 30 1 EIEF COc1cccc(/C=C2\CCC/C(=C\c3cccn3C)C2=O)c1OC 1857748179 VIUMHEVWRAFRPY-WXUKJITCSA-N 337.419 4.262 30 1 EIEF CNC1=CC(=O)C2=C(C1=O)[C@]13CCC=C(C)[C@]1(C)CC[C@@H](C)[C@@]3(C)C2 2356837362 LJODDOLGVGFGIW-MVMQPQNDSA-N 339.479 4.111 30 1 EIEF Cc1nc2c(OCc3cccc4ccccc34)cccn2c1CC#N 27993078 ORCWKMUHRKUVGN-UHFFFAOYSA-N 327.387 4.441 30 1 EIEF COc1ccc(-c2cc(-c3cccs3)n3c(C)nnc3c2C#N)cc1 103203278 BRJUWNHQLBFBKD-UHFFFAOYSA-N 346.415 4.314 30 1 EIEF COc1cccc(C2CC(=O)C(=C(C)Nc3ccccc3C)C(=O)C2)c1 169347544 VMVCAMSVZRGSOE-UHFFFAOYSA-N 349.430 4.405 30 1 EIEF C=C(C)[C@@H]1Cc2cc(C(=O)CC(=O)/C=C/c3ccc(O)cc3)ccc2O1 238760035 BPFFBZOLNXKASW-XPUAEESYSA-N 348.398 4.127 30 1 EIEF N#Cc1cc(Cl)c2[nH]c(Cc3csc(-c4ccco4)n3)nc2c1 587016826 FAZGMAYQXVDXRN-UHFFFAOYSA-N 340.795 4.395 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(N2CCCC2)c1 587916440 KKTIQAXCUHUHEK-UHFFFAOYSA-N 329.802 4.488 30 1 EIEF COCC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356389609 ANBNZGCOSNPFBV-BLQWBTBKSA-N 344.495 4.350 30 1 EIEF CCCCCC(=O)C=C[C@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)O 2356789912 DWHWGYILIWWFAI-FUHWJXTLSA-N 334.456 4.489 30 1 EIEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)/C(C)=C/C)[C@@H]2C1 14451853 YJODTOISTQPGHW-QLFLKIIRSA-N 332.440 4.279 30 1 EIEF COc1cccc(Nc2nc(N[C@H](C)c3ccccc3)ncc2C#N)c1 40916399 AWFBHHWLICFNAK-CQSZACIVSA-N 345.406 4.274 30 1 EIEF C=C1OCc2c1cc(OC)c(C/C=C(\C)CC(=O)C=C(C)C)c2O 95911882 LSOHVISLXBAOJE-AWNIVKPZSA-N 328.408 4.316 30 1 EIEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1ccc(N)c(-c2ccccc2)n1 587910808 TYXKMWCDBPZXPO-UHFFFAOYSA-N 334.806 4.393 30 1 EIEF Cc1sc2c(c1C)CCN[C@H]2c1cn(CCC#N)c2ccccc12 963005086 CNEKGDDLASXZJV-IBGZPJMESA-N 335.476 4.468 30 1 EIEF N#Cc1c(Br)cccc1Oc1ccc(-c2nnco2)cc1 1857621441 WIUGQETTYKDHCQ-UHFFFAOYSA-N 342.152 4.163 30 1 EIEF C=C(C)[C@@H]1CCC(=C)[C@H](CCC2=CCOC2=O)[C@@]1(C)CCC(=O)O 2356398405 RGTABDKCUIJTDL-ZWOKBUDYSA-N 332.440 4.279 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(COC(=O)[C@H](C)CC)CCC=C(C)CC[C@H]12 2356485081 RPZZCZXZKOSGHY-ZTFGCOKTSA-N 332.440 4.120 30 1 EIEF BrC(=C\c1ccccc1)/C=N/Nc1nc2ccccc2[nH]1 6046649 VPAZIWAOGWZELX-CGZFJWOTSA-N 341.212 4.397 30 3 EIEF COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(C)o2)ccc1O 101648576 AAOVCQUYSSLPTO-LCNLFYOSSA-N 326.348 4.040 30 1 EIEF COc1ccc(C(=O)/C(=C/C2CCCCC2)CCOC(C)=O)cc1 299859021 HEUUAXIZJFWWDK-NBVRZTHBSA-N 330.424 4.338 30 1 EIEF C=C(Br)[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587669284 CMAFRXICOHZWDH-PWCHPLFNSA-N 349.041 4.072 30 1 EIEF C=C[C@](C)(O)C=C[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]21C 2356436738 YQHPIWOMQVRDNX-DIZVHYTASA-N 332.484 4.432 30 1 EIEF C[C@H]1OC(=O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@@H]13 2356522799 TYCYEAVFQIHORZ-ISCWBOMHSA-N 328.452 4.060 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(=O)[C@H](C)CC)CC=C(C)CC[C@H]12 2356654077 WKXIPHPAAYUVHH-BNEJOLLZSA-N 332.440 4.119 30 1 EIEF CC(C)=CCC/C(C)=C/Cc1c(O)ccc2c1C(=O)C(O)=CC2=O 15120537 PMLXOHBCUKHPHK-NTUHNPAUSA-N 326.392 4.448 30 1 EIEF CCCCCCCOCCNC(=O)NC12CC3CC(CC(C3)C1)C2 36330784 ADHBJDWCKMOLCA-UHFFFAOYSA-N 336.520 4.241 30 1 EIEF in-vivo C=C1[C@@H](OC(=O)/C(C)=C\C)CC[C@]2(C)CC[C@@H]([C@@H](C)C(=O)OC)C[C@@H]12 238758348 BZWMCEKTBZKOGB-CEESOLEVSA-N 348.483 4.446 30 1 EIEF C=CCc1cccc2nc([C@H](CC)Sc3nc(C)cc(O)n3)[nH]c12 586962907 JCRYREVTNJELQI-AWEZNQCLSA-N 340.452 4.339 30 1 EIEF CC1(N)CCN(c2nc(-c3ccc4cc(C#N)ccc4c3)cs2)CC1 1772635223 YJRJOIMWPVMXLR-UHFFFAOYSA-N 348.475 4.153 30 1 EIEF C/C(=C\c1occ2cc3oc(=O)ccc3cc12)C1=CC(=O)C(C)(C)O1 1857617864 FRCVJVMJNLULHS-IZZDOVSWSA-N 336.343 4.204 30 1 EIEF Cc1ccccc1-c1n[nH]nc1C1=CC(=O)C[C@H](c2ccc(F)cc2)C1 61921108 NLQMXONJFYWTMU-OAHLLOKOSA-N 347.393 4.449 30 3 EIEF CCNC(=O)O/N=C(/C)c1sc(-c2ccc(Cl)cc2)nc1C 8672338 YEEQAINIFYGZHS-GRSHGNNSSA-N 337.832 4.242 30 1 EIEF COc1ccc(C(=O)/C=C/c2ccc(OC[C@@H]3CS3)cc2)cc1 66058883 BUSBQTZXYDVVJW-PPCLGBEZSA-N 326.417 4.086 30 1 EIEF C#CCN1C(=O)N[C@](CCCCCCC)(c2cccc(Cl)c2)C1=O 84688533 MCKFDNKBIDYBRN-LJQANCHMSA-N 346.858 4.081 30 1 EIEF CC(C)=CCC(=O)[C@@]1(O)C(O)=C([C@H](C)C(C)C)C(=O)[C@@H]1CC=C(C)C 169369191 GVFHKEUSQBNJLV-VWKPWSFCSA-N 348.483 4.302 30 1 EIEF N#Cc1cccc2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c12 587134583 NDPVBTWANMVUML-SNAWJCMRSA-N 335.235 4.300 30 1 EIEF CC(C)(S)C[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610429 CFTRMPJZHKTNTC-BEFAXECRSA-N 344.432 4.211 30 1 EIEF C#Cc1cc(Nc2c(N)oc3c(-c4ccncc4)nccc23)ccc1F 1857768866 AVPNERFXBKZEPH-UHFFFAOYSA-N 344.349 4.336 30 1 EIEF C=C(C)[C@H]1Oc2c(OC)cc(C(C)=O)cc2[C@@H]1OC(=O)CCC=CC 2356399952 LMMRLYBIZFYULK-QUCCMNQESA-N 344.407 4.176 30 1 EIEF C[C@@]1(/C(O)=N/C2CCCCCC2)CCC(=O)N1Cc1cccs1 427054 WOGBCOGOLTWGDE-SFHVURJKSA-N 334.485 4.309 30 1 EIEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC1=CC(=O)OC1 13780209 MHAKMDGRIRPMBD-NLEAXPPASA-N 346.467 4.202 30 1 EIEF CC1(C)C=C(n2cccc2C(=O)C(F)(F)F)c2cc(C#N)ccc2O1 29342046 UVKWTZDVAMCEHK-UHFFFAOYSA-N 346.308 4.165 30 1 EIEF C=C[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@H](C(C)(C)O)[C@@]2(C)CCC(=O)O)O1 39137322 VOTOTJDYOUBLLO-OPTDIUSFSA-N 338.488 4.168 30 1 EIEF N#Cc1c(-c2cccc(OC(F)(F)F)c2)cc(-c2ccco2)nc1N 40401814 HGNQNONQFYGQNK-UHFFFAOYSA-N 345.280 4.361 30 1 EIEF C=CCSc1ccc2c3c(C(=O)OCC)c(=O)nc-3c3cccc1c32 71280727 VVFTZZHZIMAKEH-UHFFFAOYSA-N 349.411 4.183 30 1 EIEF N#Cc1cnc(C(=O)[C@@H]2CCc3cc(Oc4ccccc4)ccc3C2)o1 71316559 TVALGGMBIXIBRP-MRXNPFEDSA-N 344.370 4.326 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)[C@@H](OC(=O)[C@H](C)CC)C[C@@H]12 100775047 HNBSPEQFYAYDLE-ZUJSZTCESA-N 332.440 4.119 30 1 EIEF endogenous,in-man CC(C)CN1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21 101412706 CLXODGSVTJDZTN-NTEUORMPSA-N 340.810 4.004 30 1 EIEF O=C(O)c1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cc1F 586901097 IZJOSFQVOWICMW-UHFFFAOYSA-N 346.317 4.060 30 1 EIEF Cc1cc(Cl)ccc1C#Cc1nc2cc(C(F)(F)F)ncc2[nH]1 587067095 NGFRFVRDHHTLHF-UHFFFAOYSA-N 335.716 4.338 30 1 EIEF CC[C@]1([C@@H](C)S)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587377212 QYRBJOHBRLFRKR-BAXPTACRSA-N 346.423 4.357 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C#N)cc2)N1 587734636 SBHGDBUKYVJWCI-BMLIUANNSA-N 345.215 4.083 30 1 EIEF C=C1CC(C(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)C1 587861940 DYCPFRIRWBIBHW-UHFFFAOYSA-N 336.313 4.184 30 1 EIEF COC(=O)c1ccc2c(C#Cc3cc(Cl)ccc3OC)c[nH]c2c1 587911518 UYUDXSCQPCXHOX-UHFFFAOYSA-N 339.778 4.016 30 1 EIEF CCCCCCC[C@@H](O)CCC[C@H]1Cc2cc(O)cc(O)c2CO1 2356688012 IRNBKGDEFDPCBX-AEFFLSMTSA-N 336.472 4.431 30 1 EIEF C=C1CO[C@@H]2C3=CC[C@@H]4[C@H](CC[C@@H]5OC(C)(C)OC[C@@]54C)[C@@H]3CC[C@H]12 2356779911 YUZYSBYSZBQVGR-FYLLYUODSA-N 344.495 4.482 30 1 EIEF O=C1C(=C2Nc3ccc(Cl)cc3C2=O)Nc2ccc(Cl)cc21 2356786037 YQHSFEJRFWSMNG-UHFFFAOYSA-N 331.158 4.122 30 1 EIEF N#C[C@@]12CCCC[C@H]1C[C@@H]1CCCC[C@@]1(C#N)N2Cc1cccnc1 13116348 CQUGUAYZDBOGML-TUFLPTIASA-N 334.467 4.192 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c([C@@H]2CCCN2)c1 587902561 YRAIDZRRDMENTC-SFHVURJKSA-N 341.838 4.182 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C[C@H](C)C(=O)O)ccc1F 587916700 SVASCTZRWJUORD-LBPRGKRZSA-N 346.785 4.151 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2sc(C=O)nc2c1 587921352 WMGBCUMDOYQREH-UHFFFAOYSA-N 327.792 4.171 30 1 EIEF COC(=O)C1=CCC[C@H]2[C@@](C)(CCc3ccoc3)[C@@H](C)CC[C@]12C=O 2356469768 AJHNDQNRUYYWRP-HGWQEYRNSA-N 344.451 4.343 30 1 EIEF CC(=O)N[C@](C)(c1ccccc1)c1nc(-c2cccc(C#N)c2)cs1 61926098 VPHZANKNFOEQFK-HXUWFJFHSA-N 347.443 4.081 30 3 EIEF Fc1cccc2c1CC[C@@H](Cn1ccnc1)/C2=N/OCc1ccccc1 40917976 UQIFMBVDDHKBKB-JOGXUEJDSA-N 349.409 4.206 30 1 EIEF CCc1ccc(-c2nc(SCc3ccccc3)[nH]c(=O)c2C#N)cc1 45371143 LTBISCVWACIKDG-UHFFFAOYSA-N 347.443 4.163 30 1 EIEF COc1ccc(/C=C/C(=O)c2c(O)ccc3ccccc23)cc1OC 73388486 HZANAXFCPDVMLE-JXMROGBWSA-N 334.371 4.459 30 1 EIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccc(F)c1 103520590 UTXKWUDZBUKLML-FDCFBWIESA-N 329.371 4.197 30 1 EIEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C(=O)C=[N+]=[N-])CC[C@H]12 253780567 LCUJWGFEKPBUNF-HCNLZUIDSA-N 340.467 4.004 30 1 EIEF C[C@]12CC[C@H]3C(=C1CC[C@@]21CCC(=O)O1)C=CC1=CC(=O)CC[C@@]13C 299848867 NSSATNCRBZZPNB-AGOPTVSRSA-N 338.447 4.434 30 1 EIEF N#Cc1ccc(-c2nc3ccc(F)c(Br)c3[nH]2)cc1F 587143651 VOJLDIHLKHPZBF-UHFFFAOYSA-N 334.123 4.142 30 1 EIEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(C#N)c(F)c1)CC2=O 587467043 PSOPVDBFYLCUIL-GOSISDBHSA-N 325.339 4.062 30 1 EIEF N#CC[C@@]1(c2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587503916 KTTILGCVDGAHID-NRFANRHFSA-N 335.378 4.479 30 1 EIEF COC(=O)/C=C\c1ccc(C#Cc2cc(Cl)ccc2OC)cc1F 587916650 QKMLQKAOMVXVGG-YFHOEESVSA-N 344.769 4.074 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc([C@H]2NCCS2)c(F)c1 587916691 SIKACFDRDCJGQH-SFHVURJKSA-N 347.842 4.223 30 1 EIEF C=C1[C@H](OC(=O)C=C(C)C)CC[C@]2(C)CC[C@H]([C@@H](C)C(=O)OC)C[C@@H]12 2356658534 VQEVSNYFKSGYRB-RCHULGBISA-N 348.483 4.446 30 1 EIEF CO/N=C(/CSc1nc2ccccc2[nH]1)c1ccc(O)c(Cl)c1 13782393 MGYAIDYGOICAEV-ZHZULCJRSA-N 347.827 4.065 30 1 EIEF COc1ccc(-c2ccn(CCC(C)C)c(=O)c2C#N)cc1Cl 84758230 VXDVOGLLONZOFR-UHFFFAOYSA-N 330.815 4.095 30 1 EIEF N#Cc1cccc2nc(-c3nc(Br)sc3C3CC3)[nH]c12 587012147 GTFBYVQLCYOJFW-UHFFFAOYSA-N 345.225 4.198 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccccc1Oc1cnccn1 587902888 RKEUZOQPRWVQCS-UHFFFAOYSA-N 336.778 4.331 30 1 EIEF CCCCCCC[C@@]1(C(=O)O)c2c(F)cccc2C[C@H]2CCCN21 963113377 QXNKJSKIVWYHCS-UZLBHIALSA-N 333.447 4.487 30 1 EIEF C[C@H]1C(=O)/C=C/C(C)(C)C[C@@H]2O[C@]2(C)CC[C@H]1NCc1ccccc1 101677880 PYTYZEOZZHQWSA-GIGYYXDQSA-N 341.495 4.274 30 1 EIEF O=C(O)c1cc(F)cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586902079 UVWZVXTYSOCQBK-UHFFFAOYSA-N 346.317 4.060 30 1 EIEF N#Cc1cc(O)cc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)c1 587191468 POSSOSHBGOUSPM-UHFFFAOYSA-N 341.370 4.386 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C#Cc2ccccc2)N1 587817687 DPMAEQIFYZYAHJ-KZULUSFZSA-N 344.227 4.215 30 1 EIEF N#Cc1nc(-c2ccccc2)oc1-n1nc2cc1Oc1ccc(F)cc1-2 587874737 JEHWLVCSGQBKAE-UHFFFAOYSA-N 344.305 4.311 30 1 EIEF CCOC(=O)[C@@H](C)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904475 MXXFWFQUQNIQQV-AWEZNQCLSA-N 342.822 4.415 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc([C@H](O)CN=[N+]=[N-])c1 587904889 BRDQJKSDXWRKCZ-MRXNPFEDSA-N 327.771 4.092 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc2c(cc1C)O[C@@H](C)CN2 587908201 WAWRUCGCDGDIEU-ZDUSSCGKSA-N 327.811 4.250 30 1 EIEF COc1ccc(/C=C2\CCC/C(=C\c3cccn3C)C2=O)cc1OC 1857637839 WTAPHPFYSDMWDG-DEGBXGGYSA-N 337.419 4.262 30 1 EIEF CC(C)(C)C1=C[C@H](O)[C@]2(C)C[C@@H]3O[C@]3(C)CC[C@@H]3O[C@@]3(C)CC[C@H]12 2356796384 NELYVYNLBHTMHZ-PXHONOBZSA-N 334.500 4.235 30 1 EIEF N#Cc1ccc(C=C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1 27326387 SLKLLNQYWRTDGS-UHFFFAOYSA-N 339.350 4.103 30 1 EIEF O/N=C(\NC1CCCCC1)c1cccnc1Oc1c(F)cccc1F 72185179 UWTVBQGAULFJQV-UHFFFAOYSA-N 347.365 4.210 30 1 EIEF CC(C)=C[C@@H](O)C/C(C)=C/CC/C(C)=C/CC[C@]12CC(=O)O[C@H]1O2 95911298 SWUAXGSRSQMBTG-KULKYUJYSA-N 334.456 4.199 30 1 EIEF biogenic,in-vitro CCN(CC)/C(=N\S(=O)(=O)c1ccc(C)cc1)C1CCCCC1 103198903 AQWQRTUGGMUASB-HNENSFHCSA-N 336.501 4.004 30 1 EIEF C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@](C)(C(=O)OC)[C@@H](O)CC[C@@]32C)C1 238783153 POBYEEZFXUAJIM-IZTFOULLSA-N 332.484 4.265 30 1 EIEF C=C1C[C@@]23CCN(CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@@H]3[C@H]2C[C@@H]12 261137307 MIYBYZNIJWWTMD-WIEKXJNISA-N 335.491 4.186 30 1 EIEF CC(C)CCN1C(=O)CS/C1=N\N=C1/C[C@H]2CC[C@]1(C)C2(C)C 1857774087 HBULPVBYZCWPFJ-ONOFPRKVSA-N 335.517 4.166 30 1 EIEF C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CCC=C(COC(=O)C(C)=CC)[C@H]2C1 2356458991 XZOUGSIJROFAMB-BLIXFSHQSA-N 346.467 4.368 30 1 EIEF C=CCCCCC#CC#CCCCCCC[C@@H]1C(=O)O[C@@H](C)[C@H]1O 2356525407 ZKQDJNRSBPEBRO-SLFFLAALSA-N 330.468 4.003 30 1 EIEF CCCCCCCCCNC(=O)O[C@H](CC(=O)O)C[P+](C)(C)C 43815676 VCKHYLWSIQZYNI-OAHLLOKOSA-O 348.444 4.214 30 1 EIEF CC1=C2CC(C)(C)/C=C/C(=O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)[C@]1(C)O 96928257 UBWNYQKXLVDSMZ-MTHWPIKPSA-N 328.452 4.248 30 1 EIEF CNC1=CC(=O)C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@H]32)=CC1=O 101689101 AGVBOCPGXNSSLL-NRVXSKMLSA-N 341.495 4.357 30 1 EIEF CCOC(=O)CCC12c3ccccc3C(C[C@@H]1C#N)c1ccccc12 103228129 VXBISWRVMMSEGV-MFPRGYPFSA-N 331.415 4.305 30 1 EIEF N#Cc1cccc2c1CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587503048 HCYLMODTEBLPCN-JOCHJYFZSA-N 329.399 4.244 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2ncccn2)cc1 587907202 GXGZRAIZCZZFMW-UHFFFAOYSA-N 336.778 4.331 30 1 EIEF CCOC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1F 587916081 BRUIAVUXIAESDN-UHFFFAOYSA-N 332.758 4.064 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(C=O)sc2c1 587920664 KKWXYRKMPOXUOT-UHFFFAOYSA-N 327.792 4.171 30 1 EIEF CCCn1ccnc1/C=C/C(=O)/C=C/c1nc2ccccc2n1CCC 1857640211 CUFVZXNCCSFOGN-WGDLNXRISA-N 348.450 4.349 30 1 EIEF C=C1C[C@@]23CC[C@@H]4[C@@](C)(C(=O)OC)CCC[C@]4(C)C2=CC[C@@]1(O)C3 2356643628 YXWGCNUQLDPDJI-NVYAHWSDSA-N 330.468 4.164 30 1 EIEF COC(=O)C1=CCC[C@]2(C)O[C@H]2CCC(C)=C[C@H]2OCC(C)=C2CC1 2356805767 ZWXFLWPGTYEDCM-DYXWJJEUSA-N 346.467 4.259 30 1 EIEF C/C(CC[C@H]1C[C@H](C)OC1=O)=N/Nc1nc(-c2ccccc2)cs1 33161957 PSAZXDUYLKEHQA-GZUGAAAFSA-N 343.452 4.330 30 3 EIEF COc1ccccc1/C=C1\CC[C@](Cc2ccccc2)(CN(C)C)C1=O 13904794 SHTLGOAJZBZPOV-FIWMFUAISA-N 349.474 4.232 30 1 EIEF CCCCCCCOc1ccc(C(=O)O)cc1CC(=O)C(F)(F)F 36144432 UEAQNGIIMSANRR-UHFFFAOYSA-N 346.345 4.408 30 1 EIEF C/C=C(/C)C(=O)OC1=C(C)C(=O)C(O)=C([C@H](C)CCC=C(C)C)C1=O 85969902 FQYUJVNWZSUXNR-FFXRNRBCSA-N 346.423 4.116 30 1 EIEF C=C(C)[C@@H]1C[C@@H](C(C)=O)[C@H](O)[C@H]1c1c(O)cc(CCCCC)cc1O 139395781 YNKVBFQBHSCXGQ-DGCVBNHASA-N 346.467 4.076 30 1 EIEF CCCc1c(O)ccc2c1O[C@@H](c1c[nH]c3cc(C#N)ccc13)CC2=O 587486876 ULHXOEULUYXAFI-HXUWFJFHSA-N 346.386 4.404 30 1 EIEF COC(=O)c1cc(C)c(Cl)c(C#Cc2cc(Cl)ccc2OC)c1 587900874 WPXLJWDODLXWGK-UHFFFAOYSA-N 349.213 4.497 30 1 EIEF CCCCCC[C@@H]1C(=O)C=CN(CCc2c[nH]c3ccccc23)C1=O 957743254 MZFUUSGUNWMBOW-GOSISDBHSA-N 338.451 4.222 30 1 EIEF CC[C@H]1Sc2ccccc2N(C/C(O)=N/Cc2cccs2)C1=O 2953501 NPFYLHBSBKBDLR-CQSZACIVSA-N 346.477 4.122 30 1 EIEF CCCCCCCCCCCCC/C=C/C(=O)[C@H](CO)NC(C)=O 43569622 WOJNREJLOHSMIT-VVLLFNJHSA-N 339.520 4.310 30 1 EIEF C/C=N/C(=S)N1N=C(c2ccc(OC)cc2)C[C@@H]1c1cccs1 169722157 DIPCKSPUDPNHGK-QQPNHWGQSA-N 343.477 4.283 30 1 EIEF Cc1c(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cccc1[N+](=O)[O-] 587260805 GCJUJNATYBOWFC-UHFFFAOYSA-N 346.268 4.337 30 1 EIEF CCCc1c(O)ccc2c1O[C@@H]([C@H](C#N)c1ccc(C)cc1)CC2=O 587467716 GLFZLPNDLRKMRG-YLJYHZDGSA-N 335.403 4.294 30 1 EIEF N#Cc1ccc2c(c1)OC=C[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587503856 IZJDTWRLUMUUHD-JOCHJYFZSA-N 343.382 4.204 30 1 EIEF COc1ccc2c(c1)CCC(=Cc1cccnc1Br)C2=O 1857613695 KXTZARTYFRXBLN-UHFFFAOYSA-N 344.208 4.065 30 1 EIEF CC1=CCC[C@]2(C)C(=O)C(Cl)=C[C@@](C)(O)[C@H]2Cc2c(C)coc2C1 2356527727 ICSLIUSMJIWYQL-YSIASYRMSA-N 348.870 4.492 30 1 EIEF C=C(C)[C@H]1Cc2c(cc(OC)c(C(=O)/C=C/c3ccccc3)c2O)O1 13409998 VQIKMMPLZDAZMZ-OAGJVSPASA-N 336.387 4.177 30 1 EIEF biogenic,in-vitro N#Cc1ccc(Oc2ccccc2)c(NC(=O)Nc2cccnc2)c1 13745588 CAQZWGRYGGXKQE-UHFFFAOYSA-N 330.347 4.390 30 1 EIEF C=CCOc1cc(O)c(C(=O)CC(C)C)c(O)c1C(=O)CC(C)C 28640326 FVWFFBBYOUZLGX-UHFFFAOYSA-N 334.412 4.120 30 1 EIEF CC1(C)CC(=O)c2cc(C#N)c(NC34CC5CC(CC(C5)C3)C4)nc2C1 28967466 BCRACZUFBDFMQN-UHFFFAOYSA-N 349.478 4.489 30 1 EIEF CC(=O)c1c(C)cc2cc3c(c(O)c2c1O)C(=O)C(C)=C(O)C3(C)C 101164603 QBGFUEPOOHBTEK-UHFFFAOYSA-N 340.375 4.068 30 1 EIEF in-vivo Cc1nn(-c2ccccc2)c(S)c1C=Nc1cccc([N+](=O)[O-])c1 299813294 HRSNMDNJDZVCKQ-UHFFFAOYSA-N 338.392 4.128 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(N)cc1Br 587901515 GRRLTBYOJPPODP-UHFFFAOYSA-N 336.616 4.093 30 1 EIEF CCc1cc(=O)c2cc(C#Cc3cc(Cl)ccc3OC)ccc2[nH]1 587908930 MNGLVDJBWQHXNW-UHFFFAOYSA-N 337.806 4.152 30 1 EIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C[C@H]1C(=O)C=C(OC)[C@@H]1O 1772655177 KWKDXTROJVIQQK-QLALSXEDSA-N 332.484 4.265 30 1 EIEF C/C(=N/N=c1/[nH]c(-c2ccc([N+](=O)[O-])cc2)cs1)c1cccs1 95575457 XDUZOYCQJFNUBA-YVLHZVERSA-N 344.421 4.038 30 1 EIEF CNC1=CC(=O)C=C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@H]32)C1=O 101542589 LOWIFWWFLCSJQW-SFPRVHAESA-N 341.495 4.357 30 1 EIEF Cc1ccsc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897536 IIQNXZNPMPQGML-UHFFFAOYSA-N 338.259 4.074 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)NCC(C)C)c1 587904522 OQXZITSFBOVXBD-UHFFFAOYSA-N 341.838 4.134 30 1 EIEF CCOC(=O)/C=C\c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905652 DBOXADIIVBFIAP-LCYFTJDESA-N 340.806 4.325 30 1 EIEF CC#Cc1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587952842 CWKSWGKULLSFDP-UHFFFAOYSA-N 343.308 4.205 30 1 EIEF CCCCC[C@H](O)C=C[C@H]1CC(=O)C=C1CCCCCCC(=O)O 2356525175 VJLFMTYQUQTBEA-ROUUACIJSA-N 336.472 4.424 30 1 EIEF C=C(C)C(=O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1OC 13481624 VXFUEYJLOZUETM-SDNWHVSQSA-N 342.391 4.052 30 1 EIEF C=CCc1cc(OC)c2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](C)O2 15211346 ZWXZTOYXYBPRJT-BLVKFPJESA-N 340.375 4.053 30 1 EIEF biogenic,in-vitro CCCC[C@@H](C=O)NC(=O)OC(C)(C)Cc1ccc(Cl)cc1 27091833 PHKPNXPILFDYGY-HNNXBMFYSA-N 325.836 4.145 30 1 EIEF CCN(/C(=N\O)c1ccnc(Oc2ccc(C)cc2C)c1)C(C)C 72183635 RLCGEJHHPQWNAZ-VZCXRCSSSA-N 327.428 4.357 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC[C@H]2C#N)N1 587738773 CSDJDCJHKYEHEM-RSAASHCRSA-N 337.236 4.031 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC(C)C)c(F)c1 587916311 JBTZFBGPIREZCE-UHFFFAOYSA-N 345.801 4.026 30 1 EIEF CC1(C)Cc2c(sc(NC(=O)Nc3ccccc3)c2C#N)CO1 752733 CRWQYDCGYHHZBY-UHFFFAOYSA-N 327.409 4.115 30 1 EIEF Cc1nn(-c2ccccc2)c(O)c1/C=N/c1cccc2cccnc12 101883148 MUQYCMMELRHRHE-LPYMAVHISA-N 328.375 4.185 30 1 EIEF C=CCc1cccc2nc(CCOc3cc(C)ccc3[N+](=O)[O-])[nH]c12 587261716 HDUFOSMIEOFAPM-UHFFFAOYSA-N 337.379 4.130 30 1 EIEF CCOC(=O)Oc1ccc(C(=O)c2coc3cc(C#N)ccc23)cc1 587279433 TVTZYLADLLEAHB-UHFFFAOYSA-N 335.315 4.071 30 1 EIEF CCCCC[C@H](O)C=C[C@@H]1O[C@H]1CCCCCCCC(=O)OC 2356321669 KFOCHZHHOIMDSQ-BZSNNMDCSA-N 326.477 4.155 30 1 EIEF C=C(C)[C@H]1Cc2cc(C(=O)CC(=O)C=Cc3ccc(O)cc3)ccc2O1 2356410713 BPFFBZOLNXKASW-JOCHJYFZSA-N 348.398 4.127 30 1 EIEF CC(C)=CCC[C@H](C)C1=C(OC(=O)CC(C)C)C(=O)C(C)=C(O)C1=O 2356583784 HHBNUDIPRNCPQD-ZDUSSCGKSA-N 348.439 4.196 30 1 EIEF CCC=CCC1=C(CC[C@H](CCCCC(=O)O)OC(C)=O)C=CC1=O 2356869063 XHOUZIROHZTHPJ-KRWDZBQOSA-N 348.439 4.135 30 1 EIEF C=CCN1[C@H]2CCC[C@@H]1CC(OC(=O)Nc1cc(C)ccc1OC)C2 40380097 PMGQZSWVRBLZRG-SJPCQFCGSA-N 344.455 4.124 30 1 EIEF C[C@@H]1C[C@H](N/C(=N\O)c2cccnc2OCC(C)(C)C)CC(C)(C)C1 72184787 DKFUNSOAOXIVKS-CABCVRRESA-N 347.503 4.447 30 1 EIEF C=CC[C@H](O)c1nnc(Nc2cc(C(F)(F)F)ccc2F)s1 82078248 IKPJUJLZGDZJEW-JTQLQIEISA-N 333.310 4.049 30 1 EIEF N#Cc1c(O)nc(Nc2ccc(Cl)cc2)nc1C1CCCCC1 84668766 RFSRITQSSVFRPL-UHFFFAOYSA-N 328.803 4.499 30 1 EIEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@H](OC(=O)[C@H](C)CC)C[C@H]12 257436785 HNBSPEQFYAYDLE-JXUWLBNSSA-N 332.440 4.119 30 1 EIEF endogenous,in-man CCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1c(C)cccc1C 653861161 PXXDLNWPJVUFBY-ATVHPVEESA-N 327.361 4.235 30 1 EIEF COc1cccc2c3c(cnc12)CCN[C@H]3c1cc(Cl)cc(C#N)c1 963062448 CXIJQZGDFLAKDU-IBGZPJMESA-N 349.821 4.004 30 1 EIEF C=C[C@]1(C)C=C2[C@H](O)C[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)OC)[C@H]2CC1 2356634768 MBGPNGFQXJMALC-RFFXPFOISA-N 332.484 4.265 30 1 EIEF C[C@@]1([C@@H](O)C#CC(F)(F)F)CC[C@H]2c3ccc(O)cc3CC[C@H]2C1 26388632 GCEHLIQGBSTENM-HNONPPJISA-N 338.369 4.155 30 1 EIEF CCC(=O)C1=C(O)C2=C(OC(C)(C)C=C2)[C@](C)(CC=C(C)C)C1=O 36416123 DKHGNFGXIABPML-HXUWFJFHSA-N 330.424 4.342 30 1 EIEF biogenic COC(=O)[C@H]1CCC2=C(C)C(=O)C[C@H]3[C@@H]4C(C)(C)CC[C@]4(C)C[C@]213 59154555 PYIWJULOBQCXEN-ZCTIPADRSA-N 330.468 4.308 30 1 EIEF CCCCCCCN[C@@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2 299804817 XUYZMLPPVAFQDW-PSNARRDMSA-N 337.504 4.294 30 1 EIEF CC[C@]1([C@H](C)C#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332829 DRGDNACXJQDMLW-ZQBYOIRZSA-N 339.366 4.199 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc([C@@H](O)C(F)(F)F)c1 587912752 NJYCXNSJGDHYMD-MRXNPFEDSA-N 340.728 4.344 30 1 EIEF COc1ccccc1[C@@]1(C#N)NCCc2cccc(-c3ccccc3)c21 962668529 PZHFDTDPKCCLIN-HSZRJFAPSA-N 340.426 4.275 30 1 EIEF CC1(C)CC(=O)C=C(c2ccccc2-c2ccc3c(c2)OCO3)C1=O 199355427 JCFSRVHRVGVYEW-UHFFFAOYSA-N 334.371 4.034 30 3 EIEF O=C1C=C2CCN(C(=O)c3ccccc3)C[C@@]2(Cc2ccccc2)CC1 28953592 GTNLBGMCZKIRIZ-QHCPKHFHSA-N 345.442 4.051 30 1 EIEF CCCCCCCCCN1CC(=O)N2CCc3ccc(F)cc3[C@H]2C1 49763272 NLLLHRRTUBOEIQ-HXUWFJFHSA-N 346.490 4.318 30 1 EIEF Cc1ccc(C(=O)/C=C/c2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1 95578311 SICLGDJSNAKAHK-SAYABCIWSA-N 349.411 4.215 30 1 EIEF O=C(O)CCCC#CC#CCCCC/C=C\C#C/C=C/Br 141559085 ILLQTNBLZVKTRJ-ZKMIVQISSA-N 347.252 4.277 30 1 EIEF CS/C=C\C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@@H]1C 238767917 YGBHBIXCSYCCOR-ZUSDYADWSA-N 334.481 4.447 30 1 EIEF C/C(=N/c1ccnc2cc(Cl)ccc12)NC1CCN(C(C)C)CC1 299867993 ZBXJCFZEILTVIR-UHFFFAOYSA-N 344.890 4.401 30 1 EIEF C[C@H](C#N)c1cccc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)c1 587188460 RJDGRAGSSVOKCB-SECBINFHSA-N 326.743 4.419 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccnc(C(=O)OC(C)(C)C)c1 587905439 UTYNLEQHKBEPLF-UHFFFAOYSA-N 343.810 4.099 30 1 EIEF COC(=O)c1cc2cc(C#Cc3cc(Cl)ccc3OC)ccc2o1 587907847 VNNPCIAPKQZJMS-UHFFFAOYSA-N 340.762 4.281 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(=O)C(C)=CC)C[C@@H]12 2356617005 NGWGQJWDUGJASR-RCCFBDPRSA-N 330.424 4.039 30 1 EIEF C[C@]12C[C@H](CCC#N)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 13651923 VFGWCQANMAOBLH-NWSAAYAGSA-N 325.452 4.139 30 1 EIEF C=CC(C)(C)c1cc2c(cc1O)OC[C@H](c1ccc(OC)cc1O)C2 14594254 FSGITBYHHHOHAL-CQSZACIVSA-N 340.419 4.289 30 1 EIEF biogenic O=C1/C(=C/c2ccc(-c3cccs3)cc2)Oc2cc(O)cc(O)c21 169338815 HGASZVDMOYMARA-PXNMLYILSA-N 336.368 4.443 30 1 EIEF Cc1cc(/C=C/C(=O)c2ccco2)cc(/C=N/c2nccs2)c1O 169345836 TVSZGGRIPNTEMQ-USBJGRHXSA-N 338.388 4.397 30 1 EIEF N#Cc1cc(Cl)cc(-c2cc(-c3ccc(Cl)cn3)ncn2)c1 221100227 YEVYAOASVVGEDS-UHFFFAOYSA-N 327.174 4.384 30 1 EIEF C[C@]1(CCCC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338011 PIILHAIJHFNMSQ-AZUAARDMSA-N 339.366 4.343 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2csc(=N)[nH]2)c1 587921130 UGRVFFLXZHSYCC-UHFFFAOYSA-N 340.835 4.284 30 1 EIEF C=C(C)[C@@H]1CCC(=C)[C@H](C[C@@H]2OC(=O)C=C2C)[C@@]1(C)CCC(=O)O 2356743716 ZBXBMFJFGDQBJK-BOSXTWCSSA-N 332.440 4.278 30 1 EIEF C=C(C)[C@H](O)CC[C@H](C)[C@H]1CC[C@@H](C)c2c(O)cc(C(=O)O)cc21 2356845262 OCYCBBRRPFXCKS-TZDHZFECSA-N 332.440 4.425 30 1 EIEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(N(C)C)cc2)c1 59702030 JTBSNXKMMWWDPC-NRFANRHFSA-N 349.478 4.189 30 1 EIEF C/C(COc1ccccc1)=N\N=c1\scc(-c2ccccc2)n1C 95572889 GCSAEAPINDSJKL-WFMUKUGCSA-N 337.448 4.109 30 1 EIEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C=C(N)C1=O 101564263 LIBLOJFUIMXLIF-FEHMIHBQSA-N 327.468 4.096 30 1 EIEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C=C[C@@]2(C)[C@@H]1CC[C@@]21CCC(=O)O1 253636425 ZRNBRKAVBLAEBQ-HTCYUXSBSA-N 340.463 4.370 30 1 EIEF C=Cc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878822 AXLJOUHQWPYBIP-UHFFFAOYSA-N 344.241 4.347 30 1 EIEF CCN(CC)C1=CC(=O)/C(=C/C=C2\C=Cc3ccccc3N2C)C=C1 1772590951 YXPJLJSKNPNGNF-MMOYSQFZSA-N 332.447 4.325 30 1 EIEF CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(=O)O[C@@H](c3ccoc3)C[C@@]12C 2356443617 RFVDAQVCSYMNTE-GNVJSZRZSA-N 328.408 4.226 30 1 EIEF COC1=CC(=O)CCc2cc(OC)cc(c2)Oc2ccc(cc2)CC1 2356689199 AWWQEQKBBNXGGQ-UHFFFAOYSA-N 338.403 4.466 30 1 EIEF C=C[C@@](C)(CCC=C(C)C)C1=C(O)C(=O)c2cc(O)cc(O)c2C1=O 263614925 YLXGIQYXMIHMOL-FQEVSTJZSA-N 342.391 4.228 30 1 EIEF in-vitro C=C1CC(c2nc3cccc4c3c(c2CCCC2OCCO2)CC4)C1 587215147 BWHFTIHRAOUZKC-UHFFFAOYSA-N 335.447 4.463 30 1 EIEF CC[C@H](C#N)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341222 WRJISSQARADTLO-MJWYBRSISA-N 339.366 4.199 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](C)CC(=O)O)cc1 587905928 NFDLTBOCUJFYKZ-CYBMUJFWSA-N 328.795 4.327 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(OC(C)=O)c2c1 587907784 URYDAYWQMQZPTD-UHFFFAOYSA-N 339.778 4.155 30 1 EIEF CC(C)=CC[C@@H]1O[C@]1(C)[C@@H]1CC[C@](C)(NC=O)[C@@H]2CCC(C)=C[C@@H]21 2356426058 OCXBKSJFMOEHSW-ZUHHCLADSA-N 331.500 4.387 30 1 EIEF C=C(C)[C@H]1CCC2=C[C@@H](CC(C)=Cc3cc(C)c(o3)[C@H]1O)OC2=O 2356662451 RCFMTOJVVOOMTO-KURKYZTESA-N 328.408 4.253 30 1 EIEF CC(C)C1=C(O)C(=O)C2=C(CC[C@]3(C)C(C)(C)C(=O)CC[C@]23C)C1=O 2356713776 RNKRIUHSDRDXJU-NHCUHLMSSA-N 344.451 4.098 30 1 EIEF CC1=CCC[C@]2(C)O[C@]2(C)CCC(C)=C[C@@H]2OCC(CO)=C2CC1 2356800607 QDZNHBNGWVAJGD-PCCBWWKXSA-N 332.484 4.469 30 1 EIEF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@@H]2CC#N 71281952 ZTXVGRBGXNTKSV-JACJHEDTSA-N 329.484 4.099 30 1 EIEF C=CCc1cccc2nc([C@]3(C)Cc4ccc(F)cc4C(=O)O3)[nH]c12 587173706 HGDAZELKMYWDFL-FQEVSTJZSA-N 336.366 4.059 30 1 EIEF CCCc1c(O)ccc2c1O[C@@H](c1cc(F)cc(C#N)c1)CC2=O 587466278 KCGJPTPEKKAMRU-GOSISDBHSA-N 325.339 4.062 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccccc1SCCC(=O)O 587919335 KFEAYERTKHEMLR-UHFFFAOYSA-N 346.835 4.315 30 1 EIEF C=CCCCCCCCC[C@H]1C[C@H](C[C@H](COC)OC)C(=O)O1 685935572 FTGCKUMDSDOOLW-FGTMMUONSA-N 326.477 4.276 30 1 EIEF biogenic,in-vitro CCC[C@H]1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)CCC2 1857558060 ZCSQXXUXMHTANR-HNNXBMFYSA-N 338.451 4.234 30 1 EIEF CC1(C)C(=O)CC[C@@H]2C1=CC(=O)[C@@H]1[C@]2(C)CC[C@@]2(C)CC(=O)C[C@]12C 2356496614 LYFURVYQFSRRIZ-DQMLXFRHSA-N 342.479 4.293 30 1 EIEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@@H]1C=O 2356673845 WIIQVKGOURUQEV-RONQAZRQSA-N 348.483 4.075 30 1 EIEF CC(=O)ON(C(C)=O)c1ccc(-c2nc3ccccc3s2)cc1C 1862875 HKTUANSLAHBTFQ-UHFFFAOYSA-N 340.404 4.103 30 1 EIEF CCCCCCCC[C@@]1(C)SC(=O)C=C1OCC(=O)OCC 43450455 LRYIDBMLHGVFRA-QGZVFWFLSA-N 328.474 4.233 30 1 EIEF CC(C)(C)[C@H](C(=O)Nc1ncc(C#N)s1)c1ccc(Cl)cc1 45394156 WBYPMAQXDQLOOS-ZDUSSCGKSA-N 333.844 4.437 30 1 EIEF CCCCC/C=C\C[C@@H](O)/C=C/[C@@H]1C(=O)C=C[C@@H]1CCCC(=O)O 169622183 QSORPTYLBPEZGL-IVSINRFPSA-N 334.456 4.056 30 1 EIEF C=C(Br)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587669274 CMAFRXICOHZWDH-INWYIAFRSA-N 349.041 4.072 30 1 EIEF COC(=O)c1cc2c(C#Cc3cc(Cl)ccc3OC)cccc2[nH]1 587911116 JHPMBDXPVIJLGR-UHFFFAOYSA-N 339.778 4.016 30 1 EIEF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@H](O)CC3 2356399404 UUDIIQRXVMOKRV-DKXUYOFUSA-N 330.468 4.472 30 1 EIEF C=C(C)[C@@H]1CCC(=C)[C@@H](Cc2occc2CO)[C@@]1(C)CCC(=O)O 2356409658 OOHQVMRGBAAJIU-QKLQHJQFSA-N 332.440 4.344 30 1 EIEF C=CCCCCC#CC#CCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O 2356525405 ZKQDJNRSBPEBRO-AABGKKOBSA-N 330.468 4.003 30 1 EIEF CCCCCCOc1ccc(O[C@@H](C)/C=C(C)/C=C/C(=O)NO)cc1 66100929 WZNQSTRTKYCZIY-MSTMLKEUSA-N 347.455 4.421 30 1 EIEF Cc1ccc(Oc2ncccc2/C(=N/O)NC2CCCCC2)cc1 72102131 GWHDPZFFJIQQTA-UHFFFAOYSA-N 325.412 4.240 30 1 EIEF CSc1ccccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(O)cc1 167154067 CZFWIHKONHJRTP-QHKWOANTSA-N 338.428 4.369 30 1 EIEF N#Cc1cc2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c2cc1C#N 587084622 FOSNXTCHCBLYCC-UHFFFAOYSA-N 329.750 4.175 30 1 EIEF C#CCOc1ccc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)cc1 587563450 HNQDTTKRDGQTMU-UHFFFAOYSA-N 341.292 4.132 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc2c(cc1OC)NCCC2 587907285 JARHOADIFHUDNJ-UHFFFAOYSA-N 327.811 4.115 30 1 EIEF C[C@@H]1OC(=O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@@H]13 2356522800 TYCYEAVFQIHORZ-RXHJUXRNSA-N 328.452 4.060 30 1 EIEF Cc1ccc(C(C)C)c(Oc2cc(/C(=N/O)NC(C)C)ccn2)c1 72186176 MMUWNCFDGWXJKC-UHFFFAOYSA-N 327.428 4.440 30 1 EIEF CCCC#CC#C/C=C/[C@H](CCCCCCCC(=O)O)OC(C)=O 238771042 UCYICOKKUVBVNZ-LBKOFNPBSA-N 332.440 4.097 30 1 EIEF Cc1c(Br)cnc2[nH]c(-c3cccc([C@@H](C)C#N)c3)nc12 587187960 MSLJWBBBKFBDTP-VIFPVBQESA-N 341.212 4.323 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C)CCC#N)N1 587732743 MMZMVTQNNZEJKD-IQMDTDKHSA-N 325.225 4.103 30 1 EIEF C=CCC(C)(C)c1nc2cccc(I)c2[nH]1 587954208 INUZRAQWDHDSBV-UHFFFAOYSA-N 326.181 4.021 30 1 EIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C[C@@H]1C(=O)C=C(OC)[C@@H]1O 1772573458 KWKDXTROJVIQQK-SCLBVHBMSA-N 332.484 4.265 30 1 EIEF CC(C)(C)C1=C(C=Nc2ccccc2)C(=NNN)[N+](c2ccccc2)=N1 2356825189 YZDXQSHNUOTJKA-UHFFFAOYSA-O 347.446 4.276 30 1 EIEF N#Cc1c(Cl)c(C#N)c(Nc2ccccc2O)c(C#N)c1Cl 3607232 KFCLBFAIFGVARZ-UHFFFAOYSA-N 329.146 4.058 30 1 EIEF C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)C[C@H]4C[C@H](O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC 29051347 ZXTNQWOTVWTCCX-OHXZZPOISA-N 342.523 4.166 30 1 EIEF CO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(SC)cc1 103521366 UQWAYOAQWLHTGK-KAKMCVKYSA-N 343.448 4.390 30 1 EIEF O=C(/C=C/c1ccc(N2CCCC2)cc1)[C@@H]1CCc2ccccc2C1=O 169353207 VOHSVUDQDVZBAO-PBAKHKOTSA-N 345.442 4.314 30 1 EIEF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@@]21C#N 299845300 MIYJXPUOXINHAB-GHYMPNDLSA-N 329.484 4.099 30 1 EIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccccc1F)CC2=O 587466270 KKSCZRKSKYOZCL-HXUWFJFHSA-N 339.366 4.258 30 1 EIEF C#Cc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603175 NHLZEBPZVFRWEG-DENIHFKCSA-N 342.350 4.076 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(C)C)c(C#N)c1 587902472 WEKPBAZLTUYMGA-UHFFFAOYSA-N 325.795 4.407 30 1 EIEF Nc1nc(-c2ccccc2)cn1/N=C/c1ccc(Cl)c(Cl)c1 7674843 RATSVTIHRFUKFM-AWQFTUOYSA-N 331.206 4.321 30 1 EIEF CC#CCOc1ccc(S[C@@H](CCCCCC)C(=O)NO)cc1 13585934 HIBWRSXXRMHOLM-KRWDZBQOSA-N 335.469 4.025 30 1 EIEF C=C1[C@H](OC(=O)/C=C(\C)CC)C=C(C(C)C)[C@H]2/C(=C/C)C(=O)OC[C@@H]12 14509238 DGIQURYKMOLFSK-XWSQAIHXSA-N 344.451 4.142 30 1 EIEF endogenous,in-man C=CCN1C(=O)[C@H](CCCc2ccccc2)[C@H]1c1ccc(OC)cc1 27190087 FCQMCKBMDJSCMW-NHCUHLMSSA-N 335.447 4.404 30 1 EIEF C=CCN[C@@H]1CCC[C@H]1N(C(=O)CC)c1ccc(Cl)c(Cl)c1 28237211 KZPSYSNVUGEGCE-HZPDHXFCSA-N 341.282 4.433 30 1 EIEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C=C(C(C)C)[C@H]2/C(=C/C)C(=O)OC[C@H]12 85912416 DGIQURYKMOLFSK-ALMLQBCMSA-N 344.451 4.142 30 1 EIEF in-man CCCCCCCCNC1=C(C)C(=O)c2cccc(OC)c2C1=O 103222848 QMRSSIJJAWVNPU-UHFFFAOYSA-N 329.440 4.298 30 1 EIEF COC/C=N/c1c(Cl)c(O)n(-c2ccc(Cl)c(Cl)c2)c1O 169687471 GLPLNVCWJBBICD-HAVNEIBRSA-N 349.601 4.197 30 1 EIEF CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(C)c21 473099195 GKNVKLBFNIGDSE-NBVRZTHBSA-N 340.467 4.131 30 1 EIEF C=C1C(=O)O[C@@H]2C[C@H](C)C(CC[C@H](C)OC(=O)[C@@H](C)CC)=CC[C@@H]12 2356539746 ZBGWIMSBDXFNEF-TZUPDSNESA-N 334.456 4.199 30 1 EIEF CCOC(=O)C[n+]1ccc(/C=C/c2cccc3ccccc23)c(C)c1 28225019 MJKNAWJBYJPTBL-VAWYXSNFSA-N 332.423 4.169 30 1 EIEF C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O 229768612 FHQSDRHZGCMBKG-LPWQTFTOSA-N 332.440 4.113 30 1 EIEF C=C(Br)[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587671312 QTBDPIJWSWWKFN-QTTZVWFDSA-N 349.041 4.072 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(C(C)(C)C)N1 587733130 NTXPMZXHCKHOPE-QLJPJBMISA-N 339.252 4.277 30 1 EIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](CCC#CC2CC2)N1 587817948 FTGAJHXLCLQCDD-APPDUMDISA-N 336.248 4.357 30 1 EIEF CCOc1cc(N)c(C#Cc2cc(Cl)ccc2OC)cc1OCC 587900004 GEFNDQCNOSXZBG-UHFFFAOYSA-N 345.826 4.128 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccccc1CCCC(=O)O 587901430 CBORXUFNJZAIEP-UHFFFAOYSA-N 328.795 4.156 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(CN(C)C)c2c1 587907157 FFYQWSYUQSOHGY-UHFFFAOYSA-N 338.838 4.291 30 1 EIEF COC(=O)c1c[nH]c2cc(C#Cc3cc(Cl)ccc3OC)ccc12 587907783 URVGWWKOCODHDI-UHFFFAOYSA-N 339.778 4.016 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(C)n(C(C)C)c2n1 587913271 MJVMINLBQAJOAD-UHFFFAOYSA-N 339.826 4.382 30 1 EIEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)CCCC)[C@H](C)[C@H]21 1772597362 GIXOGYIPMAXVPV-KCPLANHZSA-N 334.456 4.032 30 1 EIEF O=C1C[C@@]2(CCCN(Cc3ccccc3)C2)OC=C1c1ccccc1 26379328 KCLSYVJFZPTZHK-JOCHJYFZSA-N 333.431 4.052 30 1 EIEF COc1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)c(OC)c1 71296763 SBNHSTGSMKZJQS-INOXDZRUSA-N 337.419 4.066 30 1 EIEF Cn1cc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)c2ccccc21 200849753 OFFYPHYZRHSZKX-UHFFFAOYSA-N 341.370 4.206 30 1 EIEF N#Cc1ccc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc2c1 587033518 WKSOIJPOWLQKAS-UHFFFAOYSA-N 330.416 4.442 30 1 EIEF N#Cc1nc(Cl)cc2nc(-c3[nH]c4ccc(F)cc4c3Cl)[nH]c12 587173532 CXWROKLCMCTLJI-UHFFFAOYSA-N 346.152 4.424 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](CCC#CC2CC2)N1 587821245 UCKKWNVPXBYFCH-XHDPSFHLSA-N 336.248 4.357 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)c(N)c1 587913745 FSALPOKXEUURGT-UHFFFAOYSA-N 325.717 4.349 30 1 EIEF COC(=O)[C@]1(C)CCC[C@]2(C=O)[C@@H]3Cc4occc4[C@H](C)[C@@H]3CC[C@H]21 2356381155 BLIFHPAPEJACQS-BUXNVBRTSA-N 344.451 4.130 30 1 EIEF C=C(C)[C@@H]1Cc2cc(C(=O)CC(=O)C=Cc3ccc(O)cc3)ccc2O1 2356410714 BPFFBZOLNXKASW-QFIPXVFZSA-N 348.398 4.127 30 1 EIEF CN(Cc1ncc2ccccc2c1C#N)[C@H]1CCCc2cccnc21 49088557 JHBTXBYZKXAZBG-FQEVSTJZSA-N 328.419 4.011 30 1 EIEF Oc1[nH]nc(-c2ccccc2)c1/C=N/c1ccc(OC(F)(F)F)cc1 101600352 GDDHGRVIVDPMRR-UFFVCSGVSA-N 347.296 4.432 30 1 EIEF CCC(Nc1cccc(OC)c1)=C1C(=O)CC(c2ccccc2)CC1=O 169343850 LVBYRYIRDAMADH-UHFFFAOYSA-N 349.430 4.487 30 1 EIEF N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1ccc(Cl)cc1 200830323 WAXLYEYLWWKOBZ-UHFFFAOYSA-N 338.750 4.073 30 1 EIEF N#Cc1cc(Cl)c2[nH]c(C[C@H](N)c3cccc4ccccc34)nc2c1 587258685 ITCHJAXZIJECJR-KRWDZBQOSA-N 346.821 4.484 30 1 EIEF N#Cc1cccc2c1[C@@]1(CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587507051 QURRGEMBCUCBPC-JOCHJYFZSA-N 329.399 4.244 30 1 EIEF C=C1[C@@H]2CC[C@@H](C2)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587817562 MGMVAQKQINHJOY-UAFKOCIVSA-N 336.248 4.304 30 1 EIEF COc1ccc(Cl)cc1C#Cc1csc(-c2ccccn2)n1 587921320 ZQKLAQCCNREDSG-UHFFFAOYSA-N 326.808 4.267 30 1 EIEF CC1=CC(=O)C(C(C)C)=C[C@]12c1ccc(F)cc1C[C@@H]1CCCN12 963101756 LUSOITJHNFNGAF-LAUBAEHRSA-N 325.427 4.153 30 1 EIEF CCN(CC)C(=O)Oc1cccc(C(=O)/C=C/c2ccc(O)cc2)c1 1772626474 JIMBSVNEIMYLAL-JLHYYAGUSA-N 339.391 4.129 30 1 EIEF C=C(C(=O)OC)[C@@H]1CC=C(C)[C@H](O)CCC(C)=CCC[C@@]2(C)O[C@@H]2C1 2356538253 XVTNEMOULYSXGF-ANTGDGSKSA-N 348.483 4.097 30 1 EIEF COc1ccccc1/N=C/c1c(C)nn(-c2ccc(C)cc2C)c1O 13570679 DGUOQGADFXPVFT-CIAFOILYSA-N 335.407 4.262 30 1 EIEF COc1ccc(N=C2c3ccccc3C(=O)c3ccccc32)c(OC)c1 72108775 XTCGJWCGBWXHPE-UHFFFAOYSA-N 343.382 4.417 30 1 EIEF N#CC[C@H]1CC2=C(CCC[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)O1 587506124 NNLQWHYVOQBLFP-OYHNWAKOSA-N 349.430 4.410 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCC(C#N)CC2)N1 587741186 MFDSLRNGJGGPIS-VHTNMKBUSA-N 337.236 4.031 30 1 EIEF CCCC(=O)Nc1ccccc1C#Cc1cc(Cl)ccc1OC 587902602 ICHKXWDADLXCHE-UHFFFAOYSA-N 327.811 4.487 30 1 EIEF CCCCOc1ccc(-c2ccc(/C(C)=N/NC(N)=S)cc2)cc1 1857747854 DWCCLPHYWPLSJV-KGENOOAVSA-N 341.480 4.090 30 1 EIEF C=C1CC[C@H](C)[C@@](C)(CCC2=CC(=O)OC2)CC=CC=C1C(=O)OC 2356440972 ZEYCJSDKNCCDKH-HRAATJIYSA-N 344.451 4.288 30 1 EIEF O=C1C(c2ccc(F)cc2)=COC12CCN(CC1CCCCC1)CC2 26281487 BNVHQFIRDRSKFK-UHFFFAOYSA-N 343.442 4.181 30 1 EIEF C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 29233027 JHJJFPNIKJTIHZ-UHFFFAOYSA-N 326.739 4.330 30 1 EIEF N#Cc1ccc(Cn2ccc3nc(-c4ccccc4F)nc-3c2)cc1 100068479 ROVCQCUYYGFXSS-UHFFFAOYSA-N 328.350 4.109 30 1 EIEF C/C(O)=C1\C(=O)[C@H](CC(C)C)N(CC[C@@H](C)C/C=C/C(C)C)C1=O 102805937 VJQVHKGGWLPAML-OFYAZKEBSA-N 335.488 4.273 30 1 EIEF C=C1C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)C2(C)C 169644521 UEUBGZRBSVKCEF-HZWJSBNPSA-N 340.463 4.221 30 1 EIEF CCCC1=C(C(=O)OC)[C@H](c2ccc(F)cc2Cl)[C@@H](C#N)C(C)=N1 169724058 CLQBRBFJGFBWMS-XJKSGUPXSA-N 348.805 4.404 30 1 EIEF C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC/C(C(=O)OC)=C/C[C@H]12 238783424 ZHVUKTMVOHMNHM-BBTWXMLFSA-N 344.451 4.430 30 1 EIEF CCCc1c(O)ccc2c1O[C@](CC#N)(C1CC(F)(F)C1)CC2=O 587467347 TWMSDRWFXQUXON-KRWDZBQOSA-N 335.350 4.008 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c2ncccc2c1 587909530 YNWNQFINZVUPGQ-UHFFFAOYSA-N 338.750 4.205 30 1 EIEF C=CCc1c(O)c(OC)cc2c1O[C@@H](c1ccc3c(c1)OCO3)[C@H]2C 685935566 FQNCUTFRYXECPL-JEOXALJRSA-N 340.375 4.095 30 1 EIEF biogenic,in-vitro Cc1cc(/N=C/C=C2/N(C)c3ccccc3C2(C)C)n(CCC#N)n1 33402860 VYMXUSXHSAITGG-LOKAINOQSA-N 333.439 4.119 30 3 EIEF COc1ccc2sc(-c3ccccc3OC)c(C#CCCO)c2c1 36388669 SJALLYZSGJHGIQ-UHFFFAOYSA-N 338.428 4.319 30 3 EIEF Cc1ccc(-c2ccc(C#C[C@@H](O)COC(=O)CC(C)C)s2)s1 14590531 LCZVNCUYRRCVRZ-CQSZACIVSA-N 348.489 4.087 30 1 EIEF biogenic C=C(C)[C@H]1CCN2Cc3ccccc3C[C@H]2[C@@H]1NCc1ccccc1 26738883 KFESVRATGJVEPH-XPWALMASSA-N 332.491 4.168 30 1 EIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1 104095292 IMAOMDXVLDEGFC-QFGIDJEJSA-N 331.371 4.268 30 1 EIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OC3CCC3)cc2)cc1 113409637 XVENPNCKMYVTSW-QGZVFWFLSA-N 347.458 4.085 30 1 EIEF COc1ccc(/C=C/C(=O)/C=C/c2c[nH]c3ccccc23)cc1OC 256011666 XQPCWWBUZUWGTR-PPZOTWNKSA-N 333.387 4.481 30 1 EIEF C=CC[C@@](C)(N)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587257719 KKWOQVWBMAVENZ-GFCCVEGCSA-N 348.166 4.094 30 1 EIEF CCN(CC)c1ccc(N)cc1C#Cc1cc(Cl)ccc1OC 587901561 IRPBVHLROILVPS-UHFFFAOYSA-N 328.843 4.177 30 1 EIEF N#Cc1cccc(N=c2nc(-c3cccs3)[nH]c3ccccc23)c1 1857569360 GKIWTAJUERGDPI-UHFFFAOYSA-N 328.400 4.395 30 1 EIEF COC(=O)C1=CC[C@H](C(C)=CCC=C(C)C)[C@@H]1[C@H]1C(=O)C=C[C@H]1C 2356729914 RQRBUFOWUWHSOT-SMOSDQRPSA-N 328.452 4.416 30 1 EIEF CN(C)CCC[C@@]1(c2ccccc2)OC(C)(C)c2cc(C#N)ccc21 40429312 BIXIWGCNVRAWEX-QFIPXVFZSA-N 334.463 4.409 30 1 EIEF CCCCCCCCCCC(C)(C)C(=O)N[C@@H]1CCCCNC1=O 44405920 ZFZLJMLRYQQQJX-QGZVFWFLSA-N 338.536 4.328 30 1 EIEF CN(Cc1cccc(O)c1)C(=O)c1ccc(-c2ccc(C#N)cc2)s1 73170112 VDBQYKICFFRRDH-UHFFFAOYSA-N 348.427 4.265 30 1 EIEF CCCCCCC[C@H](O)/C=C/C(C)=C\[C@H]1[C@@H]2CC=CC2=CC(=O)[C@@H]1O 86039930 COBSXLQCUDCOES-YEODYQQJSA-N 344.495 4.273 30 1 EIEF C=C(C)[C@@H]1CCC2=C[C@H](CC(C)=Cc3cc(C)c(o3)[C@H]1O)OC2=O 253666880 RCFMTOJVVOOMTO-BZSNNMDCSA-N 328.408 4.253 30 1 EIEF N#Cc1cccc2nc(-c3cc4ccc(Br)cn4c3)[nH]c12 587007066 XBVVQMXTFOWTEN-UHFFFAOYSA-N 337.180 4.117 30 1 EIEF C=CCn1cccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587752140 BYJWRJMMFQJDAR-DIFFPNOSSA-N 349.247 4.199 30 1 EIEF CC[C@H](N)c1ccc(Cl)c(C(=O)c2ccc(C#N)c(OC)c2)c1F 1772576354 OLUKZMFNSOUBPQ-AWEZNQCLSA-N 346.789 4.000 30 1 EIEF CCC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@@H]1C1CCCCC1 1857575900 CIVHCWKAUJYNDC-GOSISDBHSA-N 327.424 4.082 30 1 EIEF C=C(C)[C@H]1Oc2c(OC)cc(C(C)=O)cc2[C@H]1OC(=O)CCC=CC 2356399953 LMMRLYBIZFYULK-UYAOXDASSA-N 344.407 4.176 30 1 EIEF C=C[C@]1(C)C[C@H](OC(=O)C(C)=CC)[C@H](C(=C)C(=O)O)C[C@@H]1C(=C)C 2356453491 ZYYGYFSSHRZSCL-PFRQMTDMSA-N 332.440 4.300 30 1 EIEF C=C(C)O[C@H]1C[C@]2(C)OC(C)(C)[C@H]1C[C@H]1[C@H]2[C@H](OC(C)=O)C[C@H]1C 85510657 SKURGYLNNGVEJH-IVYTYQSKSA-N 336.472 4.087 30 1 EIEF biogenic,in-vitro O=C1C/C(=N\c2ccc(F)c(C(F)(F)F)c2)c2ccccc2C1=O 100296705 CKDFHPGBVGRMEO-HYARGMPZSA-N 335.256 4.121 30 1 EIEF C=CCc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc(C)c1O 169322305 OUUATJCNQUQMSY-ISLYRVAYSA-N 332.381 4.091 30 1 EIEF N#Cc1ccccc1SCc1nc2cc(C(F)(F)F)cnc2[nH]1 586965148 RSDLIZXCBFBHNY-UHFFFAOYSA-N 334.326 4.141 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(NC2CC2)c([N+](=O)[O-])c1 587902037 GGUYEQWGVQZGOT-UHFFFAOYSA-N 342.782 4.231 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(O)c1C(F)(F)F 587914082 WPCNWLUPKKLXMC-UHFFFAOYSA-N 341.716 4.055 30 1 EIEF CC#CCCCCCCCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587956975 OLKCSDNHHRIDAM-UHFFFAOYSA-N 344.371 4.286 30 1 EIEF O/N=C1/c2ccccc2O[C@H](c2cccc(Cl)c2)[C@H]1n1ccnc1 1772613491 XGNNKFNOAKZDNO-GFJATJHQSA-N 339.782 4.090 30 1 EIEF C#CCN[C@@H]1CCc2ccc(OC(=O)N(CC)C3CCCCC3)cc21 13492256 AXKIVCZKORLQHT-HXUWFJFHSA-N 340.467 4.050 30 1 EIEF CCCCCCCCCCCCOC(=O)c1c(O)oc(CO)c1O 43335431 QMNVHTRIJAUKAI-UHFFFAOYSA-N 342.432 4.261 30 1 EIEF CCCN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1 62178483 TWIZVLLSPWGXFD-IRLDBZIGSA-N 331.463 4.146 30 1 EIEF COc1ccc(/C=C/c2c(C#N)c(=O)oc3ccc(Cl)cc23)cc1 71318601 JHYNDAHMZMTIRA-XBXARRHUSA-N 337.762 4.497 30 1 EIEF O=C1/C(=N/Nc2cccc(Cl)c2)C(O)=Nc2cc(Cl)ccc21 96910610 DTVBXOVYTPQGEW-MOSHPQCFSA-N 334.162 4.246 30 1 EIEF C=CCc1cccc2nc([C@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c12 587175861 XHBRMWPSXMHJIU-MRXNPFEDSA-N 334.398 4.154 30 1 EIEF CCc1ccc(C#Cc2cc(Cl)ccc2OC)cc1C(=O)OC 587903980 XOXCBJJYUIYEJL-UHFFFAOYSA-N 328.795 4.097 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc(=S)o[nH]2)cc1 587919327 ZQXNZIHFPZHVLZ-UHFFFAOYSA-N 342.807 4.461 30 1 EIEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1ccc(C(C)(C)C)cc1 2356409065 XMRWSUHUVBACJM-GJYPPUQNSA-N 341.499 4.002 30 1 EIEF O=C1C=CC(=C2C[C@@H](c3ccc(F)cc3)N(c3ccccc3)N2)C=C1 100523556 GDTYOGYJZUORMI-NRFANRHFSA-N 332.378 4.231 30 3 EIEF C[C@]12C[C@@H]3O[C@@H]3C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CCC21OCCO1 254047251 XDGWFGIXONLAIR-NQLGEQKOSA-N 332.484 4.150 30 3 EIEF C/N=C(\S)[C@]1(c2ccc(-c3ccccc3)cc2)CCCC[S@]1=O 13650997 RMRSWOBFCHZIDB-XXBNENTESA-N 343.517 4.440 30 1 EIEF Cc1ccc(/C=N\Nc2ncnc3sc(C(C)(C)C)cc23)nc1 40867005 KBDPDLVNYXQDAW-NKVSQWTQSA-N 325.441 4.138 30 1 EIEF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(C)=O)cc1 73219023 VMZYDJMKQVAPHA-CQKKQSJTSA-N 338.403 4.485 30 1 EIEF C=C(N/N=C/c1cn[nH]c1-c1ccccc1)[C@H](C)Cc1ccccc1 84668756 RCVYWSLFNFGKPE-CAUNFOBBSA-N 330.435 4.393 30 1 EIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(C)cc2Cl)cc1 142343360 VINSYXDWZAGLFK-OAHLLOKOSA-N 325.839 4.115 30 1 EIEF N#Cc1ccc2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2c1 587075234 GOMWMYRQOIPFMX-GOSISDBHSA-N 336.826 4.425 30 1 EIEF N#Cc1c(-c2cccc(OC(F)F)c2)[nH]c2cc([N+](=O)[O-])ccc12 587645743 CKKCOVMVWAJBCP-UHFFFAOYSA-N 329.262 4.216 30 1 EIEF C=CCC(C)(C)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587954151 FYDYGACOBKTRNO-UHFFFAOYSA-N 330.387 4.192 30 1 EIEF CC(=NO)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356418836 YKHJTCURCFKNBU-SJFWLOONSA-N 345.483 4.100 30 1 EIEF CCCCC[C@H](O)C=C[C@H]1C(=O)C=C[C@@H]1CC=CCCCC(=O)O 2356700079 UQOQENZZLBSFKO-OKZBNKHCSA-N 334.456 4.056 30 1 EIEF COc1ccc(/C=C\c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1 195361333 OMXDZANFIQFIPA-SREVYHEPSA-N 336.240 4.165 30 1 EIEF Cc1cc(C)c2[nH]c(O)c(N=N/C(S)=N/C[C@@H]3CCCO3)c2c1 253987002 VEYUZMYYQFYGQK-NSHDSACASA-N 332.429 4.039 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1OC(F)F 587914928 JDKVESURANYMCY-UHFFFAOYSA-N 326.701 4.489 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(=O)[C@@H](C)CC)CC=C(C)CC[C@@H]12 1857548235 WKXIPHPAAYUVHH-XDKFSHSGSA-N 332.440 4.119 30 1 EIEF O=C(NO)c1ccc(CN2CC3(CCCCC3)c3ccccc32)cc1 1857654788 MSFUCFYAMWIZCT-UHFFFAOYSA-N 336.435 4.028 30 1 EIEF CCCCCCC[C@H](O)C=CC(C)=C[C@H]1[C@@H]2CC=CC2=CC(=O)[C@@H]1O 2356382490 COBSXLQCUDCOES-CUXKYVRBSA-N 344.495 4.273 30 1 EIEF C=C1CC=C[C@](C)(O)CC[C@@H]2C(=CC=CC(C)C)[C@@H](OC)OC[C@@H]12 2356454861 ZVSPWKMQDGHPSC-HZEGPAAWSA-N 332.484 4.407 30 1 EIEF C=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@@H]1C3 6491270 VGIYQTCUAQAPCL-KLSAVCNVSA-N 330.468 4.308 30 1 EIEF O=C1C=C(c2ccccc2)C(=O)C(c2ccc(C(F)(F)F)cc2)=C1 71330740 GUPPVHPNOPBIBX-UHFFFAOYSA-N 328.289 4.324 30 1 EIEF C=C1[C@H](OC(=O)/C=C(\C)CC)C=C(C(C)C)[C@@H]2/C(=C/C)C(=O)OC[C@@H]12 95913863 DGIQURYKMOLFSK-PAXWMACESA-N 344.451 4.142 30 1 EIEF endogenous,in-man CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1 103522724 OYGQGQFODNHQIN-XIGQLOAZSA-N 331.799 4.321 30 1 EIEF CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2ccc(C)cc2)CC1 169312735 MOTFQNJVCJTZCW-NNIWKIFQSA-N 329.513 4.318 30 1 EIEF CCO/N=C(\CC)C1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O 169717739 ZHDPLQKJJVUBDP-LTGZKZEYSA-N 329.440 4.046 30 1 EIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](CC(C)(C)C#N)N1 587732356 LJKJDCVNBSGNPP-LKFCYVNXSA-N 325.225 4.103 30 1 EIEF CN1CCC2=C(N=C3CCCN3c3ccccc3)c3ccccc3N[C]21 2356835814 IRNDDPGREVKWLF-UHFFFAOYSA-N 343.454 4.347 30 1 EIEF N#C[C@H](C(=O)COc1ccc(Cl)cc1)c1nc2ccccc2s1 6455374 KGVBSZSHTRFLBM-CYBMUJFWSA-N 342.807 4.205 30 1 EIEF O=C(O)CCN(O)C(=O)CCCCCCCCC1CCCCC1 96284019 JFPFFLJDNQHWMA-UHFFFAOYSA-N 327.465 4.380 30 1 EIEF CCCCCCC[C@@H](O)CC(=O)CCc1ccc(OC)c(OC)c1 100885579 IKXQNPSOQKPFAU-QGZVFWFLSA-N 336.472 4.317 30 1 EIEF N#CCC[C@]1(c2cccnc2)CC(=O)c2ccc3c(c2O1)CCCC3 587515980 SKWACANWNRSFPR-OAQYLSRUSA-N 332.403 4.125 30 1 EIEF CCC[C@]1(CC#N)N[C@@H](C)Cc2ccc(F)c(Br)c21 587730015 FCIJFZNDLORUQH-ZUZCIYMTSA-N 325.225 4.031 30 1 EIEF O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1Br 1857573948 WDUKGOSLAFUPQW-WGDLNXRISA-N 329.193 4.450 30 1 EIEF COC(=O)C1=CCCC(C)=C[C@@H]2OCC(C)=C2CC[C@]2(C)O[C@@H]2CC1 2356645382 NVBLQPUZABQFTK-ZVDOUQERSA-N 346.467 4.259 30 1 EIEF COc1c(C(C)(C)C)cc(CC2C(=O)C=CC2=O)cc1C(C)(C)C 5801219 UGAMDWXUVRANHN-UHFFFAOYSA-N 328.452 4.157 30 1 EIEF C=C1[C@H](O)C[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCc1ccoc1 15164853 JKNRRIMICPNZHS-PNDFQMOFSA-N 332.440 4.047 30 1 EIEF N#CCc1cc(O)c(Br)c2cc(-c3ccc(O)cc3)oc12 28391251 DYCMZYQVOASJOH-UHFFFAOYSA-N 344.164 4.340 30 1 EIEF CCCCC[C@H](O)/C=C/[C@@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)O 100398651 MYHXHCUNDDAEOZ-QHZUPQCPSA-N 334.456 4.056 30 1 EIEF N#Cc1ccc2c(C(=O)c3ccc(Br)s3)coc2c1 587279537 KNFIXJKZJCVMHC-UHFFFAOYSA-N 332.178 4.359 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C)ccc1CCC(=O)O 587901240 XOKSLZGIOOQRGR-UHFFFAOYSA-N 328.795 4.074 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(OC(F)F)c1 587914483 BJORRURTEWCWOX-UHFFFAOYSA-N 326.701 4.489 30 1 EIEF C=C[C@](C)(O)C=C[C@@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)OC 2356436740 YQHPIWOMQVRDNX-KZEVZHLLSA-N 332.484 4.432 30 1 EIEF Nc1cccc(C#Cc2ccc3c(c2)C(=O)/C(=C/c2ccsc2)O3)c1 61948108 LYJPTGXLXCADJD-NDENLUEZSA-N 343.407 4.346 30 3 EIEF N/C(=N/c1nc(-c2cccc(Cl)c2)cs1)NCc1ccccc1 27635061 FAPDJTRCCUAERF-UHFFFAOYSA-N 342.855 4.200 30 1 EIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccccc1C)CC2=O 587469255 MAMMHLJLRWABAF-NRFANRHFSA-N 335.403 4.428 30 1 EIEF Cc1cccc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2[C@@H](C)C#N)c1 587650528 MOZDDAFABUFWRQ-ZDUSSCGKSA-N 338.432 4.174 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC[C@H]2C#N)N1 587738963 DVGGJPNUYKCZGX-XAGWURHQSA-N 337.236 4.031 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCC(C#N)CC2)N1 587741185 MFDSLRNGJGGPIS-SGWRBKMISA-N 337.236 4.031 30 1 EIEF C=CCCCCCCCC[C@@H]1C[C@@H](C[C@@H](COC)OC)C(=O)O1 2356337865 FTGCKUMDSDOOLW-KSZLIROESA-N 326.477 4.276 30 1 EIEF COC1=C2C=C(C(C)C)C(=O)C(O)=C2[C@@]2(C)CCCC(C)(C)[C@H]2C1=O 2356833011 IEMVJPQWZLPYNR-TZIWHRDSSA-N 344.451 4.279 30 1 EIEF CCCCCCCC1=CC2=CC(=O)[C@@](C)(O)C(=O)C2=CN1CCCC 8019705 HLCKKJLRWYGZLE-OAQYLSRUSA-N 345.483 4.060 30 1 EIEF C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O 26579027 WTKBZJAWPZXKJU-PZBISTMVSA-N 346.467 4.202 30 1 EIEF CCCC[C@H](CC)CC(=O)/C=C(\C)C[C@H](CC)[C@H](O)CC(=O)OC 35813306 SZCLBXFHUKXOSA-YDRBQJQASA-N 340.504 4.449 30 1 EIEF O=C1C[C@@H](c2ccccc2)CC(O)=C1Sc1ccc(C(=O)O)cc1 299835831 XYUSVKAMOFRFRF-AWEZNQCLSA-N 340.400 4.393 30 1 EIEF N#Cc1ccc2c(C(=O)c3ccc(Br)cc3)coc2c1 587278797 LFGPTHRHRAOXNC-UHFFFAOYSA-N 326.149 4.298 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc(Cl)cc1F)O2 587386960 YGONBLWJYIKAKJ-SFHVURJKSA-N 344.773 4.144 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(F)c1Cl 587914575 CUFDJJBSYGBPJV-UHFFFAOYSA-N 339.149 4.239 30 1 EIEF Cc1cc(C)c2[nH]c(O)c(/N=N\C(S)=N\C[C@@H]3CCCO3)c2c1 13122277 VEYUZMYYQFYGQK-PRGJRWRYSA-N 332.429 4.039 30 1 EIEF CCOC(=O)c1c(/C=N/Nc2ccccc2)c2sc(C)cc2n1C 36380674 KLZSVDZWMHTTTF-YBFXNURJSA-N 341.436 4.171 30 1 EIEF CCCCCCCCCCCCCCC[C@H](O)[C@H]1O[C@H]1C(N)=O 43397060 PZVKBFDVJUKNHH-RCCFBDPRSA-N 327.509 4.081 30 1 EIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(C#N)c2)N1 587730023 FDQGXOMECFKLLH-DYZYQPBXSA-N 345.215 4.083 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)nc1F 587915316 VFMQWGLHOPSFNK-UHFFFAOYSA-N 329.680 4.301 30 1 EIEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@@H](C)c2c(O)cc(C(=O)O)cc21 2356845263 OCYCBBRRPFXCKS-UICACZKSSA-N 332.440 4.425 30 1 EIEF CC1=CC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](C(C)C)CC1 2356869990 DIJWSVXPJDGEIA-CYBMUJFWSA-N 332.360 4.283 30 1 EIEF N#CCN1C(S)=N/C(=N\c2cccc(Cl)c2)C12CCCCC2 8672553 KHJOTMNASLHKMX-UHFFFAOYSA-N 332.860 4.198 30 3 EIEF C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O 26578477 FHQSDRHZGCMBKG-FEHORTKBSA-N 332.440 4.113 30 1 EIEF COc1ccc(-c2cncc(C#N)c2Nc2ccccc2)cc1OC 40430953 HADPGAPRUBRVBB-UHFFFAOYSA-N 331.375 4.381 30 1 EIEF O=C1/C(=N/Nc2ccccc2)C(O)=Nc2c1ccc(Cl)c2Cl 72177702 NXVPVDQECPSMRZ-MOSHPQCFSA-N 334.162 4.246 30 1 EIEF Cc1c(-c2nc3ccc(C#N)cc3[nH]2)cnn1-c1ccc(Cl)cc1 587076698 ZQEIOMVQMWLHCO-UHFFFAOYSA-N 333.782 4.249 30 1 EIEF CCCc1c(O)ccc2c1O[C@H](c1c[nH]c3cc(C#N)ccc13)CC2=O 587486875 ULHXOEULUYXAFI-FQEVSTJZSA-N 346.386 4.404 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)c2ncccc12 587910979 CJSGCDYLEDAKQU-UHFFFAOYSA-N 329.186 4.345 30 1 EIEF CCCN(CCC)c1nc(C)cc([C@H](C#N)c2nc3ccccc3o2)n1 3189979 WVFLORPKMFAQGZ-HNNXBMFYSA-N 349.438 4.208 30 3 EIEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(C)CC4)[C@H]3C[C@H]12 82051333 BOMYGTQQWNDLEK-DRJBRKBZSA-N 331.500 4.033 30 1 EIEF CCCCCC[C@H]1O[C@@H](OC(C)C)C=C(CN2CCCCC2)C1=O 103168922 SCTBIZKTZPIOJE-RTBURBONSA-N 337.504 4.088 30 1 EIEF CN1[C@H]2CC[C@@H]1CC(Oc1ccc(C#N)cc1)(c1ccc(F)cc1)C2 28875989 VYWBQSPRDTZVQD-PMSBKCLSSA-N 336.410 4.228 30 1 EIEF CC(C)C[C@@H](O)[C@@H](C)C(=O)/C=C\c1ccc(Br)cc1 40564001 BDVBMLSZDANBED-PVWLIRRWSA-N 325.246 4.075 30 1 EIEF COC(=O)c1ccc(Cl)cc1CC#Cc1cc(Cl)ccc1OC 587898166 FQWHFENVGMWWAW-UHFFFAOYSA-N 349.213 4.383 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(CO)ccc1C(F)(F)F 587913932 ORRQNHRHIUGPAR-UHFFFAOYSA-N 340.728 4.260 30 1 EIEF C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(C(=O)OC)CCC[C@]3(C)[C@@H]2C[C@H]1O 2356604643 BSMXGJOGRNXRNP-ZNUBSMLTSA-N 332.484 4.265 30 1 EIEF Cc1cc(C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1 7760 AVRQNXKPTRWLBE-UHFFFAOYSA-N 340.390 4.324 30 1 EIEF aggregator CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(N)cc2)cc1 13589543 KQBKRCOJMIVAFW-UHFFFAOYSA-N 327.497 4.142 30 1 EIEF COc1cccc([C@]23CCN(C)[C@H](C2)/C(=C\c2ccccc2)C(=O)C3)c1 13744410 QZJJWXHOVZHRTH-OHTJAAIASA-N 347.458 4.084 30 1 EIEF C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=Cc5oncc5C[C@@]4(C)[C@@H]3CC[C@@]21C 13783332 POZRVZJJTULAOH-WQMAJOMYSA-N 337.463 4.221 30 1 EIEF CCc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C 38147784 NOCUEAHMDXYTOU-UHFFFAOYSA-N 330.387 4.491 30 1 EIEF C=C[C@@]1(C)CC[C@H]([C@@]2(C)O[C@H]2/C=C/[C@@](C)(CO)OC)C[C@@H]1C(=C)C 238762158 KNRYDHYIBCELSZ-KOLWBZLVSA-N 334.500 4.282 30 1 EIEF N#Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587614646 UAZNOWVJZSVGCZ-APWZRJJASA-N 349.367 4.028 30 1 EIEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)N3[C@H](C)CC[C@H]3C)cn2)c1 72183241 HYMQAPQPDYANHU-BUWYAKEBSA-N 339.439 4.499 30 1 EIEF Cc1ccc(-n2nc(C)c3c2OC(=N)[C@H](C#N)[C@@H]3c2cccs2)cc1 169690854 QMWCQJSHFREBHD-RHSMWYFYSA-N 348.431 4.192 30 1 EIEF C/C=C(/C)C(=O)O[C@@H](C)c1cc2c(cc1OC)OC(=C(C)C)C2=O 238777916 VPSBYKHIUNMFDK-RDQDRAATSA-N 330.380 4.135 30 1 EIEF C[C@@]12C=C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1 253636428 ZRNBRKAVBLAEBQ-XQAJHESWSA-N 340.463 4.370 30 1 EIEF N#Cc1cc(O)cc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)c1 587189538 DFKGREUQIOVJFM-UHFFFAOYSA-N 339.354 4.038 30 1 EIEF N#Cc1cccnc1NCc1cccc(-c2nc3ccccc3[nH]2)c1 587231025 QEACUWHJBVNEPW-UHFFFAOYSA-N 325.375 4.109 30 1 EIEF CC(C)C[C@@]1(CC#N)N[C@H](C)Cc2ccc(F)c(Br)c21 587735016 UKSIPJASHKPXAV-BDJLRTHQSA-N 339.252 4.277 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C(=O)O)CC/C=C(/C)CC[C@@H]12 13384735 SORYERHBQFTRIK-JAQFIYPLSA-N 330.424 4.342 30 1 EIEF CCOc1ccc(C#Cc2ccc([C@H](C)NC(=O)C3(C)CC3)cc2)cc1 113413688 BIYXBQZOLIJKRM-KRWDZBQOSA-N 347.458 4.462 30 1 EIEF N#Cc1ccc(N2C(=O)CS[C@H]2c2c(F)cccc2Cl)cc1 169351461 ZDTJPPORMWNKOY-INIZCTEOSA-N 332.787 4.129 30 1 EIEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNCc1ccc(-c2ccccc2)cc1 2356305920 STUTUMDQAUILGA-OIBXWCBGSA-N 332.491 4.340 30 1 EIEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C=C(C(C)C)[C@@H]2/C(=C/C)C(=O)OC[C@@H]12 100774732 DGIQURYKMOLFSK-DQCYRQNLSA-N 344.451 4.142 30 1 EIEF endogenous,in-man C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12 158272538 HXMMJGIMTCOROX-BSTYXBPDSA-N 330.424 4.039 30 1 EIEF C=C1[C@H](O)CC[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C 169336332 SMEKOFCCRYVWBV-KCMORZRYSA-N 330.424 4.017 30 1 EIEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 261125011 KAVBXXNJZQGZIT-QAYPUQKFSA-N 340.463 4.060 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@H](N)[C@H](C)CS2 587921253 UIJMMBRTJSOBES-CWTRNNRKSA-N 343.879 4.490 30 1 EIEF CC(C)C1=C[C@]23C[C@@H]2C(=O)[C@@H]2C(C)(C)CCC[C@]2(C)C3=C(O)C1=O 2356842838 MYXDEHICRISYIS-TWHMBJNJSA-N 328.452 4.385 30 1 EIEF O=C1CC2(CCN(Cc3ccccc3)CC2)OC=C1c1ccccc1 26296722 UOOUMAXCOWCDOB-UHFFFAOYSA-N 333.431 4.052 30 1 EIEF CC(C)=CCOC1=C(CC=C(C)C)C(=O)c2c(O)cccc2C1=O 49067287 AQDMUZVCQLLEDM-UHFFFAOYSA-N 326.392 4.364 30 1 EIEF CCCN(CC1CC1)/C(=N\O)c1cccnc1Oc1ccccc1F 72181283 JLHBYMIXEMXLOP-PYCFMQQDSA-N 343.402 4.271 30 1 EIEF C[C@@H]1C[C@@H](N/C(=N\O)c2cccnc2OCC(C)(C)C)CC(C)(C)C1 72184789 DKFUNSOAOXIVKS-HUUCEWRRSA-N 347.503 4.447 30 1 EIEF C=CCc1cccc2nc(-c3nc(Cl)cnc3Br)[nH]c12 587005828 VJPWREBTTIFGHN-UHFFFAOYSA-N 349.619 4.164 30 1 EIEF CCOc1cc(-c2cccc(F)c2)nn1-c1cc(F)c(C#N)cc1F 587871324 SXFQATJTWRHPGQ-UHFFFAOYSA-N 343.308 4.227 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1OC[C@@H]1CO1 587901707 ODDOXLMBJAFLAN-INIZCTEOSA-N 349.213 4.179 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)NC(=O)C21CCC1 587908742 IABMYRXIYXDFNS-UHFFFAOYSA-N 337.806 4.122 30 1 EIEF CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OCC)c1OCC 1857639222 FTGTZPWFFDGBNS-BQYQJAHWSA-N 341.407 4.174 30 1 EIEF O=C1C(=Nc2ccc(F)cc2)c2ccccc2N1Cc1ccccc1 1857754819 YSWYTWSJTKHOFU-UHFFFAOYSA-N 330.362 4.493 30 1 EIEF CCCCC[C@H](O)C=C[C@H]1C(=O)C=C(O)[C@H]1CC=CCCCC=O 2356312550 FYHDHGVOLHUOOG-OKZBNKHCSA-N 334.456 4.056 30 1 EIEF N#Cc1ccc(/C=C/c2cc3c(o2)C(=O)c2ccccc2C3=O)cc1 95557382 DICFEOVYEZIWMK-MDZDMXLPSA-N 325.323 4.097 30 1 EIEF C(=NNc1nccc2sc(-c3cccnc3)cc12)c1cccnc1 299858470 SDKFFUODKPLHPY-UHFFFAOYSA-N 331.404 4.199 30 1 EIEF CCOC(=O)[C@H](C)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904476 MXXFWFQUQNIQQV-CQSZACIVSA-N 342.822 4.415 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)F)cc1F 587914917 IWYDLQLABTZKOF-UHFFFAOYSA-N 326.701 4.489 30 1 EIEF C[C@H](Cc1c[nH]cn1)/N=C(\c1ccc(Cl)cc1)c1ccccc1O 27328402 CNQTZYQDTXEYOD-AIKVESQPSA-N 339.826 4.237 30 1 EIEF C=CCN[C@@H]1CCC[C@@H]1N(C(=O)CC)c1ccc(Cl)c(Cl)c1 28237215 KZPSYSNVUGEGCE-CVEARBPZSA-N 341.282 4.433 30 1 EIEF CC(C)CCN1CCC(N(C)Cc2cc(Cl)ccc2C#N)CC1 29129845 OMQYIOYBFXVVIG-UHFFFAOYSA-N 333.907 4.154 30 1 EIEF CCCC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188961 ZIZRSVHTMRKGGZ-KVBTWZCSSA-N 343.511 4.271 30 1 EIEF CC1=C(/C=C/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)C(C)(C)CC[C@H]1O 40859808 FSOVVIRJEBCNHH-WHFNZEEOSA-N 341.407 4.231 30 1 EIEF CCCCC#CC#C/C=C/CCCCCC[C@@H](O)C(=O)OC(C)C 64264680 BEZOVFLUXRXVOY-YVNCXZRQSA-N 332.484 4.393 30 1 EIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c2cc[nH]c2c1 587911640 YKHIVVDIALPQEW-UHFFFAOYSA-N 339.778 4.016 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1N1CCCC1=O 587916610 OFHMAZGVVILQQG-UHFFFAOYSA-N 343.785 4.014 30 1 EIEF O=C1CC(c2ccc(Cl)cc2)CC(=O)C1=CNc1ccccc1O 1857772537 UJPXRENMCBAINW-UHFFFAOYSA-N 341.794 4.057 30 1 EIEF CC(C)C1=C[C@]23C[C@@H]2C(=O)[C@H]2C(C)(C)CCC[C@]2(C)C3=C(O)C1=O 2356842839 MYXDEHICRISYIS-WAAJQORZSA-N 328.452 4.385 30 1 EIEF Nc1ccc(C#Cc2ccc3sc4ccccc4c(=O)c3c2)cc1 12476956 GMYLOSTXPJNMFF-UHFFFAOYSA-N 327.408 4.397 30 3 EIEF O=C1C=C(c2ccccc2)OC2(CCN(CCc3ccccc3)CC2)C1 26379325 BGFVFXZNFOMPQT-UHFFFAOYSA-N 347.458 4.094 30 1 EIEF Cc1ccc(S(=O)(=O)/N=C(\O)Sc2ccc(Cl)cc2)cc1 26492846 GVQRIDMHCDWSQZ-UHFFFAOYSA-N 341.841 4.043 30 1 EIEF C=C(COc1ccccc1)CSc1ccc(OCC(=O)O)c(C)c1 40894891 XZGNUOPGNGGQQR-UHFFFAOYSA-N 344.432 4.186 30 1 EIEF N#C/C(=N\Nc1ccc(Cl)cc1)c1nc2cc(Cl)ccc2o1 103289537 SZAFSEQGGKLTPD-FYJGNVAPSA-N 331.162 4.474 30 1 EIEF CC#C[C@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@H]2C1 165487236 WDSPVCXWXOIFRA-OYDLWJJNSA-N 346.470 4.373 30 1 EIEF in-vitro Cc1ccoc1-c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C#N 587623191 NNDSAXKZYMDYLH-UHFFFAOYSA-N 341.168 4.247 30 1 EIEF O=CCCCc1[nH]c2c(C(=O)O)cccc2c1-c1ccc(F)cc1 587638182 NQLFOKFFVNGJCO-UHFFFAOYSA-N 325.339 4.194 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C[C@H]2CCCN2)cc1 587906259 WWCZHNCGIALFBC-LJQANCHMSA-N 325.839 4.043 30 1 EIEF Nc1ccc(Oc2ccc3nc(C#Cc4ccccc4)[nH]c3c2)cc1 587952835 AHAMGHOMEPFVDE-UHFFFAOYSA-N 325.371 4.337 30 1 EIEF CCCC(=O)[C@@H]1C(=O)CC(C)(C)CC1=Nc1ccc(OC)cc1OC 2356839455 LUOZJHJEAPHYNG-LJQANCHMSA-N 345.439 4.151 30 1 EIEF C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](CC)C[C@@]21C 6424663 YUULVHYMPZYSNY-VXODWRAHSA-N 342.454 4.197 30 1 EIEF COc1ccc(/C(O)=C/C=N/c2ccc(C(C)=O)cc2)cc1OC 103898945 QOVCPXUYGKZDCU-ZXUGUATJSA-N 325.364 4.208 30 1 EIEF CC(=O)Nc1cc(N=Cc2ccc(O)cc2O)c(Cl)cc1Cl 254516367 FHOUBXSESZDGTK-UHFFFAOYSA-N 339.178 4.114 30 1 EIEF aggregator COc1ccc(Cl)cc1C#Cc1ccc2c(c1)NC(=O)CCC2 587907749 PDPJOFCTBMOCCC-UHFFFAOYSA-N 325.795 4.023 30 1 EIEF CC1=CCC[C@]2(C)C(=O)C(Cl)=C[C@@](C)(O)[C@@H]2Cc2c(C)coc2C1 2356527730 ICSLIUSMJIWYQL-YZGWKJHDSA-N 348.870 4.492 30 1 EIEF CC[C@@H]1NC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@@H]13 2356634883 NTCWPIFCJMPRSX-LFCPWCDWSA-N 325.496 4.272 30 1 EIEF Cc1ccc(NC(=O)CN2C[C@@H](C)S/C2=N\C2CCCCC2)cc1 101898774 KLTCGYLHXHCJLK-DSGGYQJVSA-N 345.512 4.060 30 3 EIEF C[C@H](O)C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1 12339944 MEDCSAIBLDFSTK-AWEZNQCLSA-N 337.400 4.460 30 1 EIEF COc1c(OC/C=C(\C)CC[C@H]2OC2(C)C)ccc2ccc(=O)oc12 13481633 KZSNOTJYLLULDB-SICOMBFOSA-N 344.407 4.084 30 1 EIEF CC(=O)/C(=C\c1ccccc1)Oc1ccc(OC[C@H](C)N(C)C)cc1 27879465 ONOLGRKFUPZFRG-YIRPMMGJSA-N 339.435 4.024 30 1 EIEF N#CCCCOc1ccc(OCc2cccc(Cl)c2)cc1CO 28224362 CFSVZLGZRCLWQB-UHFFFAOYSA-N 331.799 4.094 30 1 EIEF O=C1C=CC2(C=C1)OC[C@@H](c1cccc(-c3ccc(Cl)cc3)c1)O2 96916826 GQTBNSIYTSYSNY-IBGZPJMESA-N 338.790 4.486 30 1 EIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(C)n1 101501565 JWXCVJIAMZRIRC-BDBAMQCISA-N 340.423 4.007 30 1 EIEF OCC/N=C/c1c(O)n(-c2c(Cl)cccc2Cl)c2ccccc12 103540702 NMYMOIIXBNOIRQ-KEBDBYFISA-N 349.217 4.054 30 1 EIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](C)C[C@@]21CC 299849111 QQOBJLCATUUZQQ-HAAZFOEOSA-N 326.480 4.129 30 1 EIEF C[C@@H](C#N)c1cccc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1 587188339 QEFPHRNMQQSKQD-VIFPVBQESA-N 327.290 4.178 30 1 EIEF Cc1cc(C#Cc2nc3cc(Cl)c(F)c(F)c3[nH]2)ccc1[N+](=O)[O-] 587261648 DYNVGBGUAFCOOJ-UHFFFAOYSA-N 347.708 4.111 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCCc3cc(C#N)ccc31)O2 587386956 MZSIMTUMAYEZTD-OAQYLSRUSA-N 332.403 4.036 30 1 EIEF C#Cc1ccc2c(c1)CC[C@]21CC(=O)c2ccc(O)c(CCC)c2O1 587481561 MSJYUPZJBSPWHY-QFIPXVFZSA-N 332.399 4.133 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C)CCC#N)N1 587735731 XPEYUNBWGIYCAW-IQMDTDKHSA-N 325.225 4.103 30 1 EIEF CCCCCCCCCCc1cc2c(=O)n(CCO)cnc2s1 653726423 BTJZDPQNQOTKCQ-UHFFFAOYSA-N 336.501 4.134 30 1 EIEF N#Cc1cc(F)cc(F)c1[C@H]1NCCc2c(Cl)cc(Cl)cc21 963117113 CMGFUIKBWNGPRO-INIZCTEOSA-N 339.172 4.378 30 1 EIEF CCCCC[C@@H]1O[C@@H]1[C@@H](O)C=CCC=CCC=CCCCC(=O)O 2356425481 FMRVHRPEVIVXKX-CMKODMSKSA-N 336.472 4.399 30 1 EIEF C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 90756040 NEWQRAXHTXEPDK-BPLLCVTGSA-N 338.319 4.189 30 1 EIEF Cc1cccc2c1CC[C@H](Cn1ccnc1)/C2=N/OCc1ccccc1 101623160 OFFXBJHZOUXSKB-MAVBTGMRSA-N 345.446 4.375 30 1 EIEF O=C(CC12C[C@H]3C[C@H](C1)CC(c1ccc4c(c1)CCCC4)(C3)C2)NO 101666181 WTWCSSPPNBQALH-KILAXVPQSA-N 339.479 4.299 30 1 EIEF C#C[C@@H]1CCCc2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586989999 HJQFLYKBOQQYRL-GFCCVEGCSA-N 325.367 4.205 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccnc(N2CCC(C)CC2)c1 587904903 CFJOGLOEHDYVBA-UHFFFAOYSA-N 340.854 4.380 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(N)cc1C(F)(F)F 587913807 ITWYBGUAWPRMKX-UHFFFAOYSA-N 325.717 4.349 30 1 EIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=CC(=O)C=C(NC)C1=O 2356503894 XPUIUJFWMLQCPG-BDRMCPCVSA-N 341.495 4.357 30 1 EIEF C=C(C)[C@@H]1CCC2=C[C@@H](CC(C)=Cc3cc(C)c(o3)[C@H]1O)OC2=O 2356662453 RCFMTOJVVOOMTO-SQNIBIBYSA-N 328.408 4.253 30 1 EIEF Nc1c([S@+](O)c2ccccc2)sc2nc3c(cc12)CCCC3 3683244 UNAWIVOYXDBKLS-QFIPXVFZSA-N 329.470 4.267 30 1 EIEF CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCN3)cc1 26401703 GECQLJDAAPGBAC-UHFFFAOYSA-N 333.431 4.356 30 1 EIEF C=C(CCCCC)[C@@H](O)[C@H](C)Cn1cc(CCO)c2ccccc21 200646177 CWZPKOLLXRMBBO-DYESRHJHSA-N 329.484 4.310 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(O)c1 587900428 MCQSNMRPLOCCKN-UHFFFAOYSA-N 337.600 4.217 30 1 EIEF C=CCc1cccc2nc(CCCc3ccc(OC)cc3OC)[nH]c12 587929591 XWDABBATNJLYSC-UHFFFAOYSA-N 336.435 4.484 30 1 EIEF COc1ccc(/C=C\c2ccc3c(c2)c(C#N)cn3C)c(OC)c1OC 1857771880 SXVPIMKLMSNARZ-ALCCZGGFSA-N 348.402 4.246 30 1 EIEF C=C1CC[C@H]2[C@](C)(C(=O)OC)[C@@H](O)CC[C@]2(C)[C@@H]1CCc1ccoc1 2356431029 ZHVWGAYOXLXIHW-IAVZTARUSA-N 346.467 4.135 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)CO)[C@H]2[C@@H](OC(C)=O)C[C@H]1C3 2356737316 JQQCJMJWAMYCKT-OTHWRCMBSA-N 346.511 4.489 30 1 EIEF C[C@H](C#Cc1ccc2c(c1)COc1c3ccccc3nn1-2)OC(C)(C)C 12726484 NEDJITIKUNSBOX-OAHLLOKOSA-N 346.430 4.473 30 3 EIEF Cc1ccc(CC/N=C2/CCC(NCCc3ccc(C)cc3)=N2)cc1 26668896 UTMGAFOKGWKISB-UHFFFAOYSA-N 333.479 4.269 30 1 EIEF O=C(c1ccc(OCc2ccccc2)cc1)N(O)CCc1ccccc1 29545571 XVTVLULNRPUGAR-UHFFFAOYSA-N 347.414 4.340 30 1 EIEF C[C@H]1CC(=O)C([C@@H]2C3=C(C[C@@H](C)CC3=O)Oc3ccccc32)=C(O)C1 40395240 GQTMLZPUUQYDFV-UYSIFFEZSA-N 338.403 4.227 30 1 EIEF N#C[C@@H]1c2ccccc2C(=N)C(C#N)(C#N)[C@H]1c1ccc(Cl)cc1 95592926 FVSFCKJVZJBUBU-SJORKVTESA-N 330.778 4.146 30 1 EIEF Cc1cccc(C)c1OC[C@H](C)/N=C(/O)[C@@H]1CC(C)(C)N([O])C1(C)C 101975070 ISPDNRAJRNSSSO-HOTGVXAUSA-N 347.479 4.252 30 1 EIEF CCCCCCCCCCn1cnc2c(-n3cnc(C)c3)ncnc21 299833556 PXUBRFUGPYEXRL-UHFFFAOYSA-N 340.475 4.461 30 1 EIEF Cc1onc(-c2ccccc2)c1C(=O)c1coc2cc(C#N)ccc12 587279650 ZBPWLOCZRJEPQP-UHFFFAOYSA-N 328.327 4.499 30 1 EIEF C#CCOc1ccc([C@@H]2NCCc3cc(C)c(F)cc32)cc1CC=C 962300838 QMYXWMIVCHQAIB-QFIPXVFZSA-N 335.422 4.110 30 1 EIEF Fc1ccc(/C=N\N=c2/cc[nH]c3ccc(C(F)(F)F)cc23)cc1 48307248 IFSHEMAAUOZUAP-RMORIDSASA-N 333.288 4.261 30 1 EIEF C=CCO/C(O)=C1/C(C)=Nc2nc3ccccc3n2[C@@H]1c1ccncc1 102386259 WMDIWCFWNIZQGL-LYHOESIGSA-N 346.390 4.099 30 1 EIEF CCOP(=O)(OCC)C(C)(C)/[N+]([O-])=C/c1ccc(Cl)cc1 197060659 BAKMPMCKFLUNOB-WJDWOHSUSA-N 333.752 4.271 30 1 EIEF CCCCCCC[C@H](O)CCC[C@@H]1Cc2cc(O)cc(O)c2CO1 238748309 IRNBKGDEFDPCBX-FUHWJXTLSA-N 336.472 4.431 30 1 EIEF CCCCCCCCCCCC(=O)C[C@@H](O)C[C@@H]1CC=CC(=O)O1 299838867 RINHODQGMTWSAG-MOPGFXCFSA-N 338.488 4.489 30 1 EIEF C=C1CC[C@@H]2[C@@]3(C)CCC[C@@]2(C(=O)OC3)[C@@H]1CC(=O)c1ccoc1 6491276 MMJRZYRMOZZOKA-WSTLGDPDSA-N 328.408 4.168 30 1 EIEF biogenic,in-vitro CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]23C(=O)O[C@H](c2ccoc2)C[C@H]13 15267336 ZXAQPJDGLUOZPV-XNWPKKHHSA-N 328.408 4.226 30 1 EIEF biogenic C[C@H]1C[C@]2(C)/C(=N/CCN)Nc3ccccc3[C@@H]2N(C)c2ccccc21 31853842 VBCPDQACTONVNF-LVWPNOBMSA-N 348.494 4.160 30 1 EIEF C[C@@H]1[C@H](c2ccccc2)O[P@@](=O)(O[C@@H](C#N)c2ccccc2)N1C 31905410 GYRYPIPDIMXQEW-KEWRUAFUSA-N 342.335 4.468 30 1 EIEF COc1ccc([C@@H]2C=C(c3ccccc3)NC3=C2C(=O)CCC3)cc1 100752495 KORAQHMKSCGBJB-SFHVURJKSA-N 331.415 4.430 30 1 EIEF C[C@H]1C(=O)/C=C\C(C)(C)C[C@@H]2O[C@]2(C)CC[C@H]1NCc1ccccc1 169292401 PYTYZEOZZHQWSA-JAXBKMKKSA-N 341.495 4.274 30 1 EIEF N#Cc1cc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c2cc1C#N 587022228 WQNIRXOEXYRAFY-UHFFFAOYSA-N 341.399 4.021 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccccc1C1=NC(C)(C)CO1 587902612 IKAXNNTZFFRWCC-UHFFFAOYSA-N 339.822 4.304 30 1 EIEF COc1cc2nc(/C=C\C(=O)c3ccc(C)cc3)[nH]c2cc1Cl 587965992 FOMMFXZRIHCQKG-FPLPWBNLSA-N 326.783 4.429 30 1 EIEF C[C@@H]1[C@@H]2CC[C@H]3[C@@H]4C(=O)C=C5C=CCC[C@]5(C)[C@H]4CC[C@@]32CN1C 2356680346 DYDXWQDMKIXUSG-JKYGVMPDSA-N 325.496 4.225 30 1 EIEF O=C1C=C(c2cccc(Cl)c2O)C[C@@H](c2ccc3c(c2)OCO3)C1 36382269 BGQJIJBOKAGDEY-GFCCVEGCSA-N 342.778 4.304 30 3 EIEF N#Cc1cccc2c1C=Cc1ncc(-c3cccc(F)c3)cc1[C@H]2O 38541492 UWMDULWMOVARAR-NRFANRHFSA-N 328.346 4.325 30 1 EIEF C=CCCN1CCC(COc2nc3ccsc3n3cccc23)CC1 40394401 VURWOOBWLSMJTF-UHFFFAOYSA-N 341.480 4.216 30 1 EIEF COCCO[C@H](C)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905606 BGDNOISEZSMLKT-OAHLLOKOSA-N 344.838 4.472 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2cccnn2)cc1 587907773 PNBLXOIYUVLLTP-UHFFFAOYSA-N 336.778 4.331 30 1 EIEF CC1(C)CC(=O)C2=C(C1)Nc1ccccc1[C]2NCc1ccccc1 2356857274 GBPDDBUEDMEYMF-UHFFFAOYSA-N 331.439 4.425 30 1 EIEF C[C@@H](C#N)c1cccc(-c2nc3c(Br)ccnc3[nH]2)c1 587187743 KOWKAUPUASELIZ-VIFPVBQESA-N 327.185 4.014 30 1 EIEF C#CCOc1ccc(-c2nc3c(C)cc(Br)cc3[nH]2)cc1 587563170 FWNAJAMHKUOPLC-UHFFFAOYSA-N 341.208 4.313 30 1 EIEF CC[C@H](C)[C@]1(CC#N)N[C@@H](C)Cc2ccc(F)c(Br)c21 587728717 AUHJLRXGCBOVHD-MMPTUQATSA-N 339.252 4.277 30 1 EIEF COC(=O)C1=CCC[C@H]2[C@@](C)(CCc3ccoc3)[C@H](C)CC[C@]12C=O 2356469769 AJHNDQNRUYYWRP-KYPFXXDHSA-N 344.451 4.343 30 1 EIEF COC(=O)C1=CCCC(C)=C[C@@H]2OCC(C)=C2CC[C@@]2(C)O[C@H]2CC1 2356645380 NVBLQPUZABQFTK-IRFCIJBXSA-N 346.467 4.259 30 1 EIEF COc1ccc([C@H]2CC(=O)C=C(c3ccc(OC)c(F)c3)C2)cc1 36389356 PCEMYOVEZGCEBN-OAHLLOKOSA-N 326.367 4.373 30 3 EIEF O=C1c2ccc(C#Cc3ccccc3)cc2CCN1Cc1ccccc1 66073976 JDUUUOFISWZLLP-UHFFFAOYSA-N 337.422 4.285 30 1 EIEF CO/N=C(/c1ccon1)c1ccccc1COc1cc(C)ccc1C 103184607 UBLPAOGIIRWCOL-LSDHQDQOSA-N 336.391 4.269 30 1 EIEF COc1ccccc1NC(C)=C1C(=O)CC(c2ccccc2C)CC1=O 169344575 BMJKPNIVCXKQKY-UHFFFAOYSA-N 349.430 4.405 30 1 EIEF O/N=C1\C[C@H](c2ccco2)N[C@H](c2ccco2)[C@H]1Cc1ccccc1 253659154 JKLQFUVSERRALE-YVMCYQRGSA-N 336.391 4.337 30 1 EIEF N#Cc1cc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c2cc1C(F)(F)F 586900406 BKZGAAYCKMTESU-WBMJQRKESA-N 343.308 4.022 30 1 EIEF C[C@@H](Sc1ncccn1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586962990 WCILFNBSJCKTHY-MRVPVSSYSA-N 349.341 4.097 30 1 EIEF CC(C)(C)CC(=O)Nc1cccc(-c2nc3ccc(C#N)cc3[nH]2)c1 587242724 YCYNNWBMCWRJQS-UHFFFAOYSA-N 332.407 4.476 30 1 EIEF CCCc1c(O)ccc2c1O[C@@]1(CCc3c(C#N)cccc31)CC2=O 587471118 ZPAOAWFOSBWKOU-NRFANRHFSA-N 333.387 4.023 30 1 EIEF COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc3c(ccn3C)c1)CC2 1772651703 IXWZRSPEVJDJRA-GZTJUZNOSA-N 347.414 4.408 30 1 EIEF C[C@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@@H]1CC[C@]2(O)C#CCl 2356331536 KEOBKPHJNAILCW-MUGJNUQGSA-N 330.855 4.123 30 1 EIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\O)CC[C@@H]4[C@@H]3CC[C@]21CC 261527167 ISHXLNHNDMZNMC-AKGHETCUSA-N 327.468 4.144 30 1 EIEF world CCCc1c(O)ccc2c1O[C@@](CC#N)(C1CC(F)(F)C1)CC2=O 587467348 TWMSDRWFXQUXON-QGZVFWFLSA-N 335.350 4.008 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)c2cc(C(=O)O)[nH]c2c1 587917452 JIBXAQKUYWCBIL-UHFFFAOYSA-N 343.741 4.067 30 1 EIEF COc1ccc(Cl)cc1C#Cc1sc(Br)nc1C 587920947 PXMQXSBTWUXHJR-UHFFFAOYSA-N 342.645 4.276 30 1 EIEF CCOc1ccccc1NC(C)=C1C(=O)CC(c2ccccc2)CC1=O 1857561889 LTKKQVKVNOPILU-UHFFFAOYSA-N 349.430 4.487 30 1 EIEF CCC=CCC=CC[C@@H]1O[C@@H]1[C@@H](O)C=CCC=CCCCC(=O)OC 2356516318 TZZBJXZCAVSJCY-IRFCIJBXSA-N 348.483 4.263 30 1 EIEF COC1=C2C(C)(C)C(=O)CC[C@@]2(C)C2=C(O)C(=O)C(C(C)C)=CC2=C1 2356538457 DYOAFKFODJZYHK-NRFANRHFSA-N 342.435 4.200 30 1 EIEF C=C1CCC=C(C)CC[C@@H]2C[C@]2(C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]1O 2356687791 BFIVLCDXBCVJND-XLIFZOOWSA-N 330.468 4.328 30 1 EIEF C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@@]3(C)C=C[C@@H]12 29402256 MAOUCZIVZYSJER-WNHSNXHDSA-N 338.447 4.146 30 1 EIEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(CC(C)C)cc2)s1 36184983 AONYVAUCQWZHEB-AWEZNQCLSA-N 342.464 4.010 30 1 EIEF N#Cc1ccccc1-c1cc(-c2cccnc2)cn(-c2ccccc2)c1=O 95559494 FOCKQWMAYPOCNF-UHFFFAOYSA-N 349.393 4.438 30 1 EIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587191103 OCLOVWHRTBKLPK-VIFPVBQESA-N 342.742 4.136 30 1 EIEF Cc1ccc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2CCC#N)cc1 587650592 OLAKVFKRMDLSNU-UHFFFAOYSA-N 338.432 4.003 30 1 EIEF C#Cc1ccccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587819297 LQHWNWIMHOGVJI-BBATYDOGSA-N 344.227 4.193 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)OC(C)(C)C)ccn1 587913357 QQJMDCHIZKOTKE-UHFFFAOYSA-N 343.810 4.099 30 1 EIEF COC1=CC(=O)CCc2ccc(O)c(c2)-c2cc(ccc2OC)CC1 2356683054 FOOHEWLBIPASOP-UHFFFAOYSA-N 338.403 4.046 30 1 EIEF C=C1CC[C@]2(NC)[C@H](C)CC[C@@H]3[C@H](C)C[C@H](CC(C)(C)NC=O)[C@H]1[C@@H]32 2356837771 LMUFBOIZIIIUEV-CHRJYMETSA-N 346.559 4.144 30 1 EIEF C[C@@]12Cc3cnoc3[C@H]3O[C@]31CC[C@H]1[C@@H]3CC[C@](C)(O)[C@]3(C)CC[C@H]12 28015439 BHMGUHGTRPDBAN-GEIRWKIWSA-N 343.467 4.034 30 1 EIEF N#Cc1cc(O)cc(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c1 587192211 WTNRHIRSQXDATK-UHFFFAOYSA-N 337.688 4.479 30 1 EIEF C=CCn1cccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577351 NDHGLWSISFSPEM-RXVVDRJESA-N 347.370 4.083 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc2ccnc(Cl)c2c1 587909900 CAUOXVDTGKIFSA-UHFFFAOYSA-N 329.186 4.345 30 1 EIEF COc1ccc2c(c1OC)[C@]1([C@H](C#N)CCCC1(C)C)N(C)[C@@H](C)C2 962635794 MOIBXVBGFGJYCV-HTZUNMPGSA-N 342.483 4.125 30 1 EIEF N#CCCC[C@@H]1NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962952449 HSRWJSBFSKTNIM-HNNXBMFYSA-N 338.373 4.092 30 1 EIEF COc1ccc([C@@]2(CC#N)c3ccc(F)cc3C[C@@H]3CCCN32)cc1 963095931 DXQHLSGFPDUZSV-RXVVDRJESA-N 336.410 4.012 30 1 EIEF C=C1CCC[C@@]23N(C(=O)OCC)CC[C@@]12c1cc(Cl)ccc1N3C 1772571236 HRRLUTYBYGMIQN-RBUKOAKNSA-N 346.858 4.326 30 1 EIEF COc1ccc([C@@H]2C(c3ccco3)=NN(c3ccccc3)[C@@H]2C#N)cc1 1857773811 AEMMMLBHFIOTKJ-QUCCMNQESA-N 343.386 4.188 30 1 EIEF CCCCCCC=CCCCC(O)=C1C(=O)[C@@H]2CCCCN2C1=O 2356868569 XDJIIZDSZVVITN-INIZCTEOSA-N 333.472 4.459 30 1 EIEF CC(=O)C1=C(C)N(CC(C)C)C(=S)N[C@H]1c1cccc(Cl)c1 199727077 SDJHBBHOTAWUQA-INIZCTEOSA-N 336.888 4.090 30 3 EIEF C#C[C@]1(O)CC[C@H]2[C@H]3CCC4=Cc5oncc5C[C@]4(C)[C@@H]3CC[C@]21C 7998945 POZRVZJJTULAOH-HNJSAKBSSA-N 337.463 4.221 30 1 EIEF COC(=O)[C@]1(C)CC(=O)C2=C(c3ccoc3)C[C@@]3(C)C2=C1CC[C@H]3C 13385598 UZOFSGSGPZZHSD-WFGDNEMVSA-N 340.419 4.322 30 1 EIEF biogenic COc1c(C(C)C)cc2c(c1O)C=C1C=CC(=O)C(C)(C)[C@@H]1CC2=O 14721137 PSPGMFKSYHIFDO-MRXNPFEDSA-N 340.419 4.275 30 1 EIEF biogenic Cc1ccc2cc(N/C(=N/c3nccs3)NC(C)(C)C)ccc2n1 26150149 ZEPDHDKSJJLHQD-UHFFFAOYSA-N 339.468 4.487 30 1 EIEF C=C(C)[C@@H](COC(=O)CC(C)C)c1c(OC)ccc2ccc(=O)oc12 31163795 CSGAUVGJICYHPH-OAHLLOKOSA-N 344.407 4.051 30 1 EIEF biogenic CCOc1cc(C#Cc2cc(Cl)ccc2OC)c(Cl)cc1N 587899709 CAYPBAQUTXVFNX-UHFFFAOYSA-N 336.218 4.383 30 1 EIEF C=C1[C@H]2C[C@@H]([C@H](C)C(=O)OC)CC[C@@]2(C)CC[C@H]1OC(=O)C(C)C 2356743165 HWJXIQOVPKWQOC-PSGOZKBKSA-N 336.472 4.136 30 1 EIEF O=C(O/N=C(/c1ccncc1)c1ccc(Cl)cc1)c1ccccc1 252057 ALNOSEOSXRUBOV-RELWKKBWSA-N 336.778 4.344 30 1 EIEF C[C@H]1CCC2=C(CCCC2(C)C)C2=C1CO[C@]1(O)C=CC(=O)C=C21 3870346 KVISAICAHCFDRV-YEJXKQKISA-N 326.436 4.004 30 1 EIEF biogenic C=CCN(C)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)c(Cl)c1 27561745 RGMOWELTIDGMOK-JKSUJKDBSA-N 341.282 4.152 30 1 EIEF CC(=O)C1=CN(CC/C=C\c2ccccc2)C(=O)N[C@H]1c1ccccc1 73116186 MPUAJQPPKHICFL-UOMAQRANSA-N 346.430 4.329 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(C2CCC2)N1 587728277 AIGQDIJERMTNDL-HWPZZCPQSA-N 337.236 4.031 30 1 EIEF CC1CCC2(CC1)S/C(=N/Cc1ccc(C#N)cc1)NC2(C)C 1772618233 RKJFEIAGYBQRFM-UHFFFAOYSA-N 327.497 4.478 30 1 EIEF C=CCc1cc(OC)c2c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](C)O2 2356448821 QDGRQVBEDXPDFR-CWTRNNRKSA-N 342.391 4.039 30 1 EIEF C=C1[C@@H]2CCc3c(ccc(C(C)C)c3O)[C@]2(C)CC[C@H]1C(=O)OC 2356516815 KQXBCLPCINRICY-LDBYXDLTSA-N 328.452 4.475 30 1 EIEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CC(=O)C(C(C)C)=CC3=CC[C@@H]12 34285806 JFKPEMNHSCWNKT-RCVZYCBYSA-N 330.468 4.474 30 1 EIEF O=C1C(O)=C(c2ccc3ccccc3c2)C(=O)C(O)=C1c1ccccc1 43356582 HEMZKGQLXULANP-UHFFFAOYSA-N 342.350 4.230 30 1 EIEF C#CCOc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1CC=C 587401464 RGKGQXJEQFOMED-NRFANRHFSA-N 347.414 4.024 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc2c(Cl)ncnc2s1 587920099 ABDAQIGHNSJEFE-UHFFFAOYSA-N 335.215 4.407 30 1 EIEF CCCCCC=CC[C@@H]1O[C@H]1C=C[C@H](O)CC=CCCCC(=O)O 2356345490 SGTUOBURCVMACZ-QYZOEREBSA-N 336.472 4.399 30 1 EIEF CCC=CCC=CC[C@@H]1O[C@H]1[C@@H](O)C=CCC=CCCCC(=O)O 2356424025 OBMDDWFJCHGNRL-BJLQDIEVSA-N 334.456 4.175 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)CO)[C@@H]2[C@H](OC(C)=O)C[C@H]1C3 2356737315 JQQCJMJWAMYCKT-LUCGELGGSA-N 346.511 4.489 30 1 EIEF C=C(C)[C@@H]1Cc2c(cc(OC)c3c2O[C@@H](c2ccccc2)C[C@H]3O)O1 14439320 YSSBMAXDHVQWJV-IXDOHACOSA-N 338.403 4.132 30 1 EIEF biogenic CC(C)=CC/C=C(/C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@H](O)CC3 238758873 UUDIIQRXVMOKRV-KAGBIGJUSA-N 330.468 4.472 30 1 EIEF CCCc1c(O)ccc2c1O[C@](C)([C@H](C#N)c1ccccc1)CC2=O 587467199 DSMNIYWDMOPKIB-UTKZUKDTSA-N 335.403 4.376 30 1 EIEF CC[C@@H]1C(=O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C(OC)[C@]4(C)[C@H]3CC[C@]12C 2356588081 HYGKXKWEXHJUJM-GAQXIGJGSA-N 342.479 4.474 30 1 EIEF CCOC(=O)/C(=C\Nc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1 28701944 NDQBIBWWOYNXQC-WJDWOHSUSA-N 347.773 4.221 30 1 EIEF CC(C)Cn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2ccccc21 169344579 RSTIJCMEJWYZCQ-GXHLCREISA-N 349.386 4.325 30 1 EIEF C=CCCCOc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O 238773999 GRDRMKCYOJXVCF-GOSISDBHSA-N 340.375 4.149 30 1 EIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cccc(OC(F)(F)F)c2[nH]1 587192272 XVTXISXTKUPWOP-JTQLQIEISA-N 347.296 4.473 30 1 EIEF COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C#N)c1 587509182 YJSPBIIZUPTCTI-FQEVSTJZSA-N 333.387 4.152 30 1 EIEF C=CCn1cccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587752065 BKWGVBQFYUIBQZ-DIFFPNOSSA-N 349.247 4.199 30 1 EIEF C#CCn1cc(CN2CCCCC2)c2cc(Br)ccc21 1857582688 BKSYURVADAFBIB-UHFFFAOYSA-N 331.257 4.023 30 1 EIEF C=CCOc1cc2c(cc1OC)[C@@H](C)[C@H](c1ccc3c(c1)OCO3)O2 2356338002 KBAIKNVJCMHWGU-MPBGBICISA-N 340.375 4.226 30 1 EIEF CCCCCC=CCC(=O)C=CC=CC=C[C@H](O)CCCC(=O)O 2356343581 SJVWVCVZWMJXOK-IBGZPJMESA-N 334.456 4.367 30 1 EIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@@H]3CC[C@@]21C 3881957 POZRVZJJTULAOH-IZSQZSJDSA-N 337.463 4.221 30 3 EIEF in-man C=CCC1(CC=C)C(=O)N(c2ccc(C#N)cc2)C(=O)c2ccccc21 40935674 LWVMIHIZKWWHHD-UHFFFAOYSA-N 342.398 4.135 30 1 EIEF CCOC(=O)Cc1cccc(C#Cc2cc(Cl)ccc2OC)c1C 587901132 YQZRQPYLPKDYHH-UHFFFAOYSA-N 342.822 4.162 30 1 EIEF CC/C(C)=N/N=C1\SCC(=O)N1Cc1cccc2ccccc12 653794372 AQYSMZBJMSECBY-CDOHVDKQSA-N 325.437 4.057 30 1 EIEF CCCCCC=CCCC=CC(=O)[C@@H]1C[C@@H]1[C@H](O)CCCC(=O)O 2356309497 LZHCVTGZPNITIU-ZIFCJYIRSA-N 336.472 4.280 30 1 EIEF CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C#N 263591203 MIYJXPUOXINHAB-IJEMIBLKSA-N 329.484 4.099 30 3 EIEF COc1cc(C)c2nc3[nH]nc(C)c3c([C@H](C#N)c3ccccc3)c2c1 73199093 PRIVQPMFDOJWFJ-QGZVFWFLSA-N 342.402 4.392 30 1 EIEF CC(C)=CC(=O)C/C(C)=C/CC/C(C)=C/CC[C@H]1C(=O)O[C@@H]2O[C@@H]21 140571812 NCGFJWTYZKCTJK-IVZNXXSYSA-N 332.440 4.263 30 1 EIEF CCC1=C(C)C(=O)[C@H](C)[C@H]([C@H](C)[C@H]2OC(CC)=C(C)C(=O)[C@@H]2C)O1 238771811 XUSGTPVFBNKUFL-PFIYWFKMSA-N 334.456 4.199 30 1 EIEF CC(C)(C)OC(=O)N1CCC(c2[nH]c3cc(F)ccc3c2C#N)CC1 587636820 KAPAFOUWJZWGDU-UHFFFAOYSA-N 343.402 4.293 30 1 EIEF COC(=O)/C=C\c1ccc(F)cc1C#Cc1cc(Cl)ccc1OC 587916873 TXZXYADEJXGJMC-POHAHGRESA-N 344.769 4.074 30 1 EIEF O=C1Nc2ccc(F)cc2/C1=C\C(=O)c1cc(Cl)sc1Cl 1772605743 ZRLMWXOCNMYRRK-XBXARRHUSA-N 342.178 4.412 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(=O)CC(C)C)C[C@@H]12 2356503916 YDKFFCLOGJQHFQ-RCCFBDPRSA-N 332.440 4.119 30 1 EIEF CCCCCCCCNC1=NC(C)(C)NC(NCCCCCC)=N1 19332459 UYUMRODGBNTEQN-UHFFFAOYSA-N 337.556 4.158 30 1 EIEF C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCCCC#N 27556898 XKDFSTVBCWLGSK-NDXORKPFSA-N 326.484 4.390 30 1 EIEF COc1ccccc1/N=C1\SCC(C)(C)CN1C(=S)SC 28948362 RUVSFXLCPCXICW-SSZFMOIBSA-N 340.539 4.406 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1c(C)[nH]c3ccccc13)O2 587397356 UOLBQYOPCACNDD-OAQYLSRUSA-N 345.402 4.141 30 1 EIEF C#Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587600971 DHMCUHRVVFXRRE-UGKGYDQZSA-N 342.350 4.076 30 1 EIEF O=C1C=CC=C/C1=C1/C[C@@H](c2ccccc2)n2c(nc3ccccc32)N1 100561344 KTPIHTDJLWAEIG-IETCZJMGSA-N 339.398 4.391 30 3 EIEF Cc1n[nH]c2c1[C@@H](c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2 4009650 WYBRFXSHAXWYIZ-MRXNPFEDSA-N 325.387 4.058 30 1 EIEF CC(C)(O)C#Cc1cccnc1Oc1ccc(Nc2ccccn2)cc1 143345745 FMWOSHRUYNNLOT-UHFFFAOYSA-N 345.402 4.135 30 1 EIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(Cl)nc(Cl)c2[nH]1 587191517 QYBGFKMVZYXWIR-MRVPVSSYSA-N 333.178 4.276 30 1 EIEF C[C@@H](C#N)C[C@@]1(c2cccnc2)CC(=O)c2ccc3c(c2O1)CCCC3 587516338 VZQRZQPYNAQGQE-QRQCRPRQSA-N 346.430 4.371 30 1 EIEF N#Cc1cccc(-c2nc(NCc3cccnc3)c3ccccc3n2)c1 4258419 IXQNRYRNLQWBMV-UHFFFAOYSA-N 337.386 4.176 30 1 EIEF CCCCCCCCc1ccc(-c2c[nH]c([C@](C)(N)CO)n2)cc1 42964865 WIDNNPWFFWXBKJ-HXUWFJFHSA-N 329.488 4.146 30 1 EIEF COc1ccc(-c2cnc3c(c2)[C@H](O)c2cccc(C#N)c2C=C3)cc1 45256840 SRSKQAMPTZUNDU-JOCHJYFZSA-N 340.382 4.194 30 1 EIEF N#Cc1c(-c2cccc(OC(F)F)c2)[nH]c2cccc([N+](=O)[O-])c12 587646444 SVUSFMCEBVURIA-UHFFFAOYSA-N 329.262 4.216 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(N)ccc1OC(F)(F)F 587914410 FFEGGPBDVGXIAS-UHFFFAOYSA-N 341.716 4.229 30 1 EIEF CC(=O)C=C[C@@H]1C(C)=C[C@H](OC(=O)Cc2ccccc2)CC1(C)C 2356788744 CJVOWKUNSINKEI-RBUKOAKNSA-N 326.436 4.279 30 1 EIEF CC/C(=N/Nc1ccccc1Cl)c1cnnc(-c2ccccc2)n1 7043693 UBZYWMUEMJAFOX-JCMHNJIXSA-N 337.814 4.418 30 3 EIEF CC[C@H](C)N(/C(S)=N/N=C/c1ccc([N+](=O)[O-])s1)[C@@H](C)CC 27096520 YYOJZPHRYJKMCK-BVLLQVSASA-N 342.490 4.175 30 1 EIEF CC(C)(C)c1cc(/C=C/C(=O)NCCS)cc(C(C)(C)C)c1O 59089099 LQQRTDPSTBJCQQ-BQYQJAHWSA-N 335.513 4.046 30 1 EIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCC(C)C)cc2)cc1 113410476 TVCOCLDTETZHAV-GOSISDBHSA-N 349.474 4.188 30 1 EIEF CCCOc1ccc(C#Cc2ccc(CC(C)(C)NC(C)=O)cc2)cc1 113411824 IWQAIMWVCXLRFD-UHFFFAOYSA-N 349.474 4.332 30 1 EIEF Cc1ccc(-c2nc3ccc(Br)c(C)c3[nH]2)cc1C#N 587188302 PKUQIGVISHMUGU-UHFFFAOYSA-N 326.197 4.481 30 1 EIEF N#Cc1ccc2c(C(=O)c3cccc(Cl)c3[N+](=O)[O-])coc2c1 587277952 JFHKTZXLWAKAFV-UHFFFAOYSA-N 326.695 4.097 30 1 EIEF CCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882773 LWUOJUKSLVVQQH-UHFFFAOYSA-N 346.257 4.266 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2cc(C(N)=O)sc2c1 587920100 ABIQLJGPXWGEDL-UHFFFAOYSA-N 341.819 4.062 30 1 EIEF O/N=C(\Cc1ccccc1)c1nc2cc(Br)ccc2o1 1857755986 GALIUHKYKSOKKJ-QGOAFFKASA-N 331.169 4.011 30 1 EIEF Cc1ccc2c(c1)N/C(=C\C(=O)c1cccc3ccccc13)C(=O)O2 1857757899 CWKXZTNOIMHGLU-PDGQHHTCSA-N 329.355 4.246 30 1 EIEF C=C[C@](C)(O)CCC=C(CO)CCC=C(CCC=C(C)C)C(=O)O 2356509050 ACCLBNYEFRAUCK-FQEVSTJZSA-N 336.472 4.160 30 1 EIEF CCCCCCCC[C@@H]1[C@@H]2C=C[C@@H]3C(C(=O)O)=C[C@H](O)[C@@H]4C[C@@H]1[C@H]2[C@@H]34 2356570699 SBFRUSBMDXTFNO-YAQGJSIVSA-N 344.495 4.423 30 1 EIEF C=CCN1[C@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(SCC)cc1)C2 45291605 SSYVIQKCLJMLJB-AITUJVMLSA-N 345.508 4.094 30 1 EIEF O/N=C(\NCc1ccco1)c1ccc(Oc2ccc(Cl)cc2)nc1 72182221 KCTQYIPISXIOII-UHFFFAOYSA-N 343.770 4.046 30 1 EIEF CCCn1nc(C(F)(F)F)cc1/C(CSc1ccccc1)=N/O 95578640 UEWAKRCCNRNPPB-UDWIEESQSA-N 343.374 4.283 30 1 EIEF Cc1ccc(C)c(/N=C2/C(Cl)=C(O)O[C@@H]2OC(=O)c2ccco2)c1 104089859 MTXDMJWGLOZJGH-FJSNCCPHSA-N 347.754 4.148 30 1 EIEF COc1ccc([C@@](C#N)(CCCN2CCCCC2)C(C)C)cc1OC 299836496 GZODXYVVBAGREF-OAQYLSRUSA-N 344.499 4.387 30 1 EIEF N#Cc1c(-c2ccccc2OC(F)F)[nH]c2cc([N+](=O)[O-])ccc12 587646458 UCHGPCZBMPLXLE-UHFFFAOYSA-N 329.262 4.216 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(OC2CCOCC2)cc1 587907233 HQRWFIYLRVUKQI-UHFFFAOYSA-N 342.822 4.306 30 1 EIEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)C=CSC)[C@H]2C 2356602867 OHANKWLYFDFHOJ-PBYMTVQHSA-N 334.481 4.303 30 1 EIEF Cc1ccc(/C(=N/O)NC2CC2)c(Oc2cccc(C(C)C)c2)n1 72183762 YUZOKOJQPMBKTG-UHFFFAOYSA-N 325.412 4.194 30 1 EIEF CC(C)(C)c1ccc(/C(O)=C/C(=O)c2ccc(C(=O)O)cc2)c(O)c1 100982956 IFFIXCNNBHBZHC-WQRHYEAKSA-N 340.375 4.170 30 1 EIEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccccc2[nH]1 196922764 CTJYGNKTMZKLHE-UHFFFAOYSA-N 336.157 4.488 30 1 EIEF C=CC(=C)[C@H](O)C[C@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]12C 238779008 IIGPPXIGHDODBE-VXXGZENSSA-N 332.484 4.432 30 1 EIEF COc1cc(OC)c2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2c1 586902184 VKKHFSGAPCIDPR-UHFFFAOYSA-N 344.370 4.240 30 1 EIEF C[C@@H](C#N)c1cccc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1 587187475 HXKVROUEZDXLJX-LBPRGKRZSA-N 331.354 4.182 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc2c(C)nccc2nc1OC 587903062 JGZHBSDWBUYPAS-UHFFFAOYSA-N 338.794 4.009 30 1 EIEF CC(C)(C)[C@]1(CC#N)c2ccsc2CCN1Cc1cccnc1 963018742 YOJHACHYENVITM-IBGZPJMESA-N 325.481 4.356 30 1 EIEF CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=CC(=O)C(N)=CC1=O 2356421437 KLKKCYLRGDKDCZ-AVQSHMDHSA-N 327.468 4.096 30 1 EIEF C=C(C)[C@@H]1CCC(C)=CC1=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 2356861828 FXRLOGGXKYBOLT-ZDUSSCGKSA-N 330.344 4.203 30 1 EIEF COc1cccc(NC(=S)N/N=C2/C[C@@H]3CC[C@@]2(C)C3(C)C)c1 13139007 UHLHPOAKYMBUPI-YXZAMPEFSA-N 331.485 4.184 30 1 EIEF CC[C@H](C#N)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73258088 VAAIZWFDRVDVQE-CYBMUJFWSA-N 337.810 4.115 30 1 EIEF CC(C)N1CC[C@@H](O/N=C/c2ccccc2OCc2ccccc2)C1 95585907 WLCZAKUPMWLZBP-YRXLECQKSA-N 338.451 4.099 30 1 EIEF CN1[C@H]2CC[C@@H]1C[C@H](O[C@@H](c1ccccc1)c1ccc(C#N)cc1)C2 103271704 KTKDQJBJFJGYTJ-CBPXPLCBSA-N 332.447 4.289 30 1 EIEF C=C(Br)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587671310 QTBDPIJWSWWKFN-INWYIAFRSA-N 349.041 4.072 30 1 EIEF CCCc1ccc(/C=N/NC(=N)N/N=C/c2ccc(CCC)cc2)cc1 653718826 PHSJSJVKHAFYNX-DFEHQXHXSA-N 349.482 4.074 30 1 EIEF C=C(C)CCc1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O 2356686174 VJOXYSRDFDKJCC-GOSISDBHSA-N 340.375 4.019 30 1 EIEF O=C(/C=C/c1ccncc1)c1ccc(NC(=O)c2ccccc2F)cc1 4116242 XLPILTJEDAWGFX-BJMVGYQFSA-N 346.361 4.369 30 3 EIEF C[C@H]1Cc2c(O)c3c(c(O)c2O1)[C@@]1(C)CCCC(C)(C)C1=CC3=O 13300213 DHDRCZWDHAZLEI-FVINQWEUSA-N 328.408 4.012 30 1 EIEF biogenic COc1ccc2c(c1)O[C@H](c1ccccc1)/C(=C\c1ccncc1)C2=O 13440288 QMWQUOJVPMTHBL-DUBROFONSA-N 343.382 4.490 30 1 EIEF CCCCCCCNC(=O)Oc1cccc2c1OC[C@@H]1CCN(C)[C@H]21 14947453 LCLQRXYSCAZUJT-YJBOKZPZSA-N 346.471 4.131 30 1 EIEF CCCCC[C@@H](O)/C=C/[C@@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O 38317569 UQOQENZZLBSFKO-KRKSYEERSA-N 334.456 4.056 30 1 EIEF COc1cc(N=C2c3ccccc3C(=O)c3ccccc32)cc(OC)c1 72106522 TXLCJTMBALDKCU-UHFFFAOYSA-N 343.382 4.417 30 1 EIEF Cc1cccc(Oc2nc(C)ccc2/C(=N/O)NC2CCCC2)c1 72184721 ZOXMLODUIKGBOZ-UHFFFAOYSA-N 325.412 4.159 30 1 EIEF N#Cc1c(O)nc(SCc2ccc(Cl)cc2)c2c1CCCC2 73129771 HSOPLQIGZRWECU-UHFFFAOYSA-N 330.840 4.483 30 1 EIEF CC(C)=CCC[C@H](C)CCN1C(=O)/C(=C(/C)O)C(=O)[C@@H]1CC(C)C 101164009 PVOAJUMEJIJJRT-STCBTVOOSA-N 335.488 4.417 30 1 EIEF CC(C)(C)c1ccc(Cn2nc(-c3ccccc3)cc2C(=O)NO)cc1 169349120 QGWVSHMEMPLXOS-UHFFFAOYSA-N 349.434 4.015 30 1 EIEF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C[C@]23O[C@@H]2CC[C@@H](C)[C@@]13C 2356503984 BAHLYRYDRNWKKI-RPELPBHHSA-N 330.424 4.268 30 1 EIEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@@H]1C(=O)O[C@H](c3ccoc3)C[C@]12C 2356522779 SMEKOFCCRYVWBV-WGEZERDCSA-N 330.424 4.017 30 1 EIEF C=C[C@]1(C)CC2=C(O)C(=C)[C@]34O[C@]3(CCCC4(C)C)[C@@]2(C)[C@@H](O)C1 2356734778 UDLBJHXKJBZALJ-FHKHNKIZSA-N 330.468 4.440 30 1 EIEF N/C(S)=N\N=C\c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1 13554666 BJNFZSHZTCWYOU-YAXRCOADSA-N 348.642 4.485 30 3 EIEF Cc1ccc2oc(-c3cc(NC(=O)CC#N)ccc3Cl)nc2c1 29240868 QAMMJUCUXDHFEU-UHFFFAOYSA-N 325.755 4.309 30 1 EIEF C[C@]1(CCCF)OC(=S)Nc2ccc(-c3ccc(C#N)[nH]3)cc21 49112408 WFTKAYFSQWLZBZ-QGZVFWFLSA-N 329.400 4.245 30 1 EIEF Cc1cc([C@H](C#N)c2ccccc2F)nc(Nc2ccc(C#N)cc2)n1 138874978 CGZCDBPKRPDRST-QGZVFWFLSA-N 343.365 4.195 30 1 EIEF C[C@H](Oc1ccc(F)cc1F)C(=O)c1coc2cc(C#N)ccc12 587278349 PKBDPWLJZDPGOQ-JTQLQIEISA-N 327.286 4.233 30 1 EIEF C=Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882341 VRZKIVXCAIKCAU-UHFFFAOYSA-N 344.241 4.347 30 1 EIEF C=CCOc1ccc(C=O)cc1C#Cc1cc(Cl)ccc1OC 587900541 OOMHDSBAFUPHHD-UHFFFAOYSA-N 326.779 4.126 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccnc(N2CCCCC2)c1 587905289 OXPPFWCRTXIJNA-UHFFFAOYSA-N 326.827 4.134 30 1 EIEF COc1ccc(Cl)cc1C#Cc1sc(C(=O)O)cc1Cl 587918864 LTZWGVODJSVANA-UHFFFAOYSA-N 327.188 4.162 30 1 EIEF CO[C@]12CC[C@]3(C)C(=O)C=CC3=C1CC[C@@H]1[C@H](C)C(=O)CC[C@@]12C 2356671275 SOHXMQHQDKVMCB-SNWNILAWSA-N 328.452 4.023 30 1 EIEF CCCCCCC[C@@H](O)CCC[C@@H]1Cc2cc(O)cc(O)c2CO1 2356688013 IRNBKGDEFDPCBX-SJLPKXTDSA-N 336.472 4.431 30 1 EIEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC21OCCO1 254011944 KFDWIKRQOPJCDM-SLHNCBLASA-N 330.468 4.261 30 3 EIEF CCCCCCCCCCCCN1C(=O)C(C(C)=O)=C(C)[C@]1(C)O 14299916 SSOJRPSBFFTXMD-FQEVSTJZSA-N 337.504 4.364 30 1 EIEF C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C(F)F)[C@@H]1CCC2=O 26740846 HSMCEDAOAKMTGP-OGBUKGPGSA-N 338.394 4.218 30 1 EIEF CN1[C@H]2CC[C@H]1CC(O[C@H](c1ccccc1)c1ccc(C#N)cc1)C2 100834429 KTKDQJBJFJGYTJ-JAXLGGSGSA-N 332.447 4.289 30 1 EIEF Cc1ccc(CSCCc2nc3cc(Cl)nc(C#N)c3[nH]2)cc1 586971408 WYQSQIXMZMVRKV-UHFFFAOYSA-N 342.855 4.267 30 1 EIEF Cc1cc(C#Cc2nc3ccc(C(F)(F)F)cc3[nH]2)ccc1[N+](=O)[O-] 587262712 WNEAZIUCSDYMKI-UHFFFAOYSA-N 345.280 4.198 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2CCCN2)cc1C 587900732 QPXQQEYKJDWSJK-IBGZPJMESA-N 325.839 4.481 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c([C@H]2CCCN2)c1 587902559 YRAIDZRRDMENTC-GOSISDBHSA-N 341.838 4.182 30 1 EIEF CCCCC[C@H](O)C=C[C@@H]1O[C@@H]1CC=CCC=CCCCC(=O)O 2356446354 GELFSVXLSDZDHE-OTWHNJEPSA-N 336.472 4.399 30 1 EIEF CC(=O)OC[C@@]1(CCc2ccoc2)[C@H]2CC(=O)C=C(C)[C@@H]2CC[C@H]1C 2356650796 RKLKUDUPLQCMJO-PSOYPTMXSA-N 344.451 4.343 30 1 EIEF C=C(C(=O)O)[C@@H]1C[C@@H]2O[C@H]1C/C(C)=C/CC/C(C)=C\CC[C@@]2(C)O 5831622 WNXYCXRMIDOLOU-ZMLGCWGVSA-N 334.456 4.009 30 1 EIEF C=CCOc1ccc2c(ncn2-c2ccccc2)c1Br 13798348 HVIXRKTVUXNDKM-UHFFFAOYSA-N 329.197 4.353 30 1 EIEF COc1ccc(C(=O)/C=C/c2ccc(OC[C@H]3CS3)cc2)cc1 66058884 BUSBQTZXYDVVJW-BIPIYRQYSA-N 326.417 4.086 30 1 EIEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)N3CCCCC3)cn2)c1 72183634 OZTHPVRPZRPDAI-VZCXRCSSSA-N 325.412 4.112 30 1 EIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OC3CCC3)cc2)cc1 113409635 XVENPNCKMYVTSW-KRWDZBQOSA-N 347.458 4.085 30 1 EIEF C[C@@H](C#N)c1cccc(-c2nc3cncc(Br)c3[nH]2)c1 587188027 NNWQPFSSLRIBQS-VIFPVBQESA-N 327.185 4.014 30 1 EIEF C#Cc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587818816 KBOBZJPQWVHUSU-ADLMAVQZSA-N 344.227 4.193 30 1 EIEF C=CC(C)(C)c1cc([C@H]2COc3cc(OC)ccc3C2)c(O)cc1O 15121036 IKCMROMNPXQPQU-CQSZACIVSA-N 340.419 4.289 30 1 EIEF biogenic O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2ccc(Cl)cc2)c1O 66097316 LJJSWOXJGYNAPV-ZZXKWVIFSA-N 337.158 4.293 30 1 EIEF C/C(O)=N\c1cccc(-c2cnc3ccc(-c4cccc(O)c4)nn23)c1 82082118 UIRQWQGDZMUMSK-UHFFFAOYSA-N 344.374 4.377 30 1 EIEF CCCc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C3CC3)cc2)cc1 169706164 OUJKZFFXYSWAOH-GOSISDBHSA-N 345.486 4.496 30 1 EIEF COc1ccc(/C=C/C(=N\O)c2cc3ccccc3cc2O)cc1OC 473248646 PMHGEVBVKIAZTE-VPKAOOEUSA-N 349.386 4.454 30 1 EIEF N#Cc1ccc2c(C(=O)c3ccsc3Br)coc2c1 587278949 BVOYVDPCJMGWLN-UHFFFAOYSA-N 332.178 4.359 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)C(F)(F)F)cc1 587912143 BNZQZZKXICXXPD-UHFFFAOYSA-N 338.712 4.493 30 1 EIEF CC[C@@]1(Cc2nc3cccc(C#N)c3[nH]2)CC(=O)c2ccccc2C1 587962230 VYYBJSLOJYNGID-NRFANRHFSA-N 329.403 4.203 30 1 EIEF COC(=O)C[C@]1(C)CC[C@]2(O1)C(C)=CC(=O)[C@@H]1C(C)(C)CCC[C@]12C 2356481298 KUBAOQBRCXDAHO-PMXSJFBMSA-N 348.483 4.219 30 1 EIEF C[C@H](C=O)CCCCCCCCC[C@H](C=CC(=O)O)CCCO 2356694817 JPPOYTUZLJRANB-ROUUACIJSA-N 326.477 4.362 30 1 EIEF COc1ccc(C(=O)C[n+]2ccc(Cl)c3ccc(Cl)cc32)cc1 36382678 NESPCSOVOUTVER-UHFFFAOYSA-N 347.221 4.326 30 1 EIEF C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(C(=O)OC)[C@@H](O)CC[C@]3(C)[C@H]2CC1 238733112 LEXVEPPGXULBBX-IZTFOULLSA-N 332.484 4.265 30 1 EIEF C=C(C)COc1cccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587441944 VOMFVJPFAGSUCM-UTKZUKDTSA-N 336.387 4.139 30 1 EIEF CC1=NN(c2ccccc2)C(=O)[C@@]12C(=O)C=CC[C@H]2c1ccc(C)cc1 653739247 JBBJDVSQJSMBMB-UGKGYDQZSA-N 344.414 4.017 30 1 EIEF CCC(C)(C)N/C(=N\O)c1ccc(Oc2cc(C)cc(C)c2)nc1 72180399 AOIMWWYNDXNQHA-UHFFFAOYSA-N 327.428 4.405 30 1 EIEF O=c1c2ccccc2nc(NN=C2CCCCC2)n1Cc1ccccc1 103275945 MWMJJGZKMDUPRK-UHFFFAOYSA-N 346.434 4.177 30 1 EIEF CCCOc1ccc(C#Cc2ccc([C@@H](C)CNC(C)=O)cc2)cc1 113234128 NGOZJNVINLFWHK-KRWDZBQOSA-N 335.447 4.115 30 1 EIEF C=CCc1cccc2nc(C[C@@H](NC(C)=O)c3ccc(C)cc3)[nH]c12 587217175 UJHKQXOQJJHKLV-LJQANCHMSA-N 333.435 4.020 30 1 EIEF CC[C@]1([C@H](C)S)N[C@@H](C)Cc2cc(Br)c(F)cc21 587845330 QICLYOHXBJBUBN-UINNMSKDSA-N 332.282 4.046 30 1 EIEF C[C@](O)(c1ccc(F)c(F)c1)c1nc(-c2cccc(C#N)c2)cs1 61928957 XSDKFAXLFJQQMZ-SFHVURJKSA-N 342.370 4.216 30 3 EIEF N#Cc1ccc([C@@](O)(c2ccc(Cl)cc2)c2cccnc2)c(F)c1 72102466 NJFRFQDZNXHOCK-LJQANCHMSA-N 338.769 4.030 30 1 EIEF CCCCCC[C@H]1O[C@H](OCCC)C=C(CN2CCCCC2)C1=O 103168918 ZNDLHXWTCKUNEG-MOPGFXCFSA-N 337.504 4.090 30 1 EIEF N#C[C@@H]1C(=N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1 169724139 IYDVUKBNPNZQMP-FUHIMQAGSA-N 342.398 4.318 30 1 EIEF N#Cc1cc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c2cc1C#N 587110166 UWJMRARLFBXYOL-UHFFFAOYSA-N 330.244 4.131 30 1 EIEF C[C@@]1(CCCC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338017 PIILHAIJHFNMSQ-QUCCMNQESA-N 339.366 4.343 30 1 EIEF C=C1CC([C@@]2(CCCOC)CC(=O)c3ccc(O)c(CCC)c3O2)C1 587486035 XWIZQRZQKBENIW-OAQYLSRUSA-N 344.451 4.442 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)CCCO2 587909465 XDGXOGYRGKDEKM-UHFFFAOYSA-N 326.779 4.104 30 1 EIEF C[C@H]1[C@H](c2ccc(F)cc2)OC(=O)N1c1cc(Cl)cc(C#N)c1 1772619224 HLILQXQIGQCPRZ-MGPLVRAMSA-N 330.746 4.437 30 1 EIEF C/N=C(\Nc1cccc(C)c1)Nc1ccc(-c2cnco2)c(OC)c1 13818879 BZFHPWSCQJWRNP-UHFFFAOYSA-N 336.395 4.168 30 1 EIEF C#CCCCn1c2ccccc2c2cc[n+]3nc(CC)c(CC)cc3c21 26576734 WHICROVHYOCYSJ-UHFFFAOYSA-N 342.466 4.466 30 1 EIEF Cc1ccc2[nH]c(-c3ccccc3)c/c(=N\N=C/c3cccnc3)c2c1 64245725 ZPXOOXKKDQVOEE-IWIPYMOSSA-N 338.414 4.473 30 1 EIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc2[nH]ccc12 587908015 YWXKCJSEEUMCQF-UHFFFAOYSA-N 339.778 4.016 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(C)c(C)c(=O)c2c1 587908755 ICTRJWQYSJQYRJ-UHFFFAOYSA-N 337.806 4.207 30 1 EIEF COc1cc2ncc(C#N)c(Nc3cccc(C(C)=O)c3)c2cc1OC 13812934 IGMHTUVNOCQQMP-UHFFFAOYSA-N 347.374 4.070 30 1 EIEF CC1(C)C=Cc2c(cc3c(c2O)C(=O)C=C(c2ccc(O)cc2)C3)O1 238755944 IMQXCCXHGMPPCG-UHFFFAOYSA-N 334.371 4.104 30 1 EIEF N#Cc1cc2nc(-c3ccc(-c4ccccc4N)cc3)[nH]c2cc1C#N 587250115 HKIVFVPCESBQCM-UHFFFAOYSA-N 335.370 4.222 30 1 EIEF CC(C)(C)[C@@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569018 JNYJEZFFMQUBPB-UZLBHIALSA-N 337.375 4.052 30 1 EIEF C=C(C)n1c(=O)n(C(=O)CCCCCCC)c2ccc([N+](=O)[O-])cc21 1857641432 RYXRCPCTOGSCQL-UHFFFAOYSA-N 345.399 4.203 30 1 EIEF CCc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)cc1 27517811 GJCBDPUJJKKIOK-ZRDIBKRKSA-N 326.392 4.171 30 1 EIEF N#Cc1cccc(-c2nc(N)c3cc(Cc4ccccc4)sc3n2)c1 96907780 KJFGCCBQFGTIJE-UHFFFAOYSA-N 342.427 4.403 30 1 EIEF CC[C@H](Cc1cccc(C#Cc2cc(Cl)ccc2OC)c1)C(=O)O 587904842 ZFURZHJKGZDKSO-MRXNPFEDSA-N 342.822 4.402 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C)c2c(c1)C(C)(C)C(=O)N2 587907071 DHPQPVGKPZOFGS-UHFFFAOYSA-N 339.822 4.287 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(F)nc1C(F)(F)F 587914867 PHHBEQNUVCCLNK-UHFFFAOYSA-N 329.680 4.301 30 1 EIEF CCCN1[C@@H](C)Cc2ccccc2[C@]12C=C(C)C(=O)c1cccc(O)c12 963234134 UXNJIMIJTZSUEY-HJPURHCSSA-N 347.458 4.435 30 1 EIEF O=C(O)C#Cc1ccc(OCc2ccc(Oc3ccccc3)cc2)cc1 1857650539 HZVBQEZOOORXGZ-UHFFFAOYSA-N 344.366 4.494 30 1 EIEF COc1ccc([C@@H]2C(c3ccco3)=NN(c3ccccc3)[C@H]2C#N)cc1 1857773810 AEMMMLBHFIOTKJ-ICSRJNTNSA-N 343.386 4.188 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](CCC#CC2CC2)N1 587821242 UCKKWNVPXBYFCH-ABAIWWIYSA-N 336.248 4.357 30 1 EIEF CC1=CC2=C[C@H](C)C[C@@]23OC(=C(C)[C@@]3(C)O)CC(C)(C)C=CC1=O 1857626501 UBWNYQKXLVDSMZ-JDORSLCVSA-N 328.452 4.248 30 1 EIEF CON=C(C1=NOCC1)c1ccccc1COc1cc(C)ccc1C 472780192 FFGZDIZABIWTSP-UHFFFAOYSA-N 338.407 4.009 30 1 EIEF N#Cc1cc(F)ccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 587158882 RVGVIMXAEHAMPV-UHFFFAOYSA-N 339.333 4.337 30 1 EIEF CCCc1c(O)ccc2c1O[C@@](C)(/C=N/Nc1ccccc1)CC2=O 587472175 YJYKQCWEGJHCGG-TTYLXTBDSA-N 338.407 4.167 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(C2=NC(C)(C)CO2)c1 587905559 ZLNIKDWICQPQQC-UHFFFAOYSA-N 339.822 4.304 30 1 EIEF COC(=O)c1cc2cc(C#Cc3cc(Cl)ccc3OC)ccc2[nH]1 587907295 INHLXDQWRQIESM-UHFFFAOYSA-N 339.778 4.016 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cnc1C 587914127 ZMFAMZRDKWIUJI-UHFFFAOYSA-N 325.717 4.471 30 1 EIEF C=CCOc1cc(OC)c2c(=O)c3cc4ccccc4cc3n(C)c2c1 45299170 MWEMADPKZJKYFO-UHFFFAOYSA-N 345.398 4.418 30 1 EIEF C=C(CO[C@H]1C=C[C@H](c2ccccc2)O[C@@H]1COC)c1ccccc1 66139164 UARLSMFJXIBYEQ-BHIFYINESA-N 336.431 4.428 30 1 EIEF CCCCCCCCCCCCN(CCC(=O)O)[C@@H](C)C(=O)O 100049961 QTQUSLWUOWTNQY-INIZCTEOSA-N 329.481 4.157 30 1 EIEF CN1[C@@H]2CC[C@@H]1CC(O[C@H](c1ccccc1)c1ccc(C#N)cc1)C2 100834434 KTKDQJBJFJGYTJ-KCZVDYSFSA-N 332.447 4.289 30 1 EIEF CCOc1ccc(/N=C/CC(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1 169689309 ZDBSGMLWCUKCQL-YBFXNURJSA-N 326.352 4.277 30 1 EIEF C[C@]12CC[C@@H]3[C@H](CCC4=C(O)C(=O)CC[C@@]43C(F)F)[C@H]1CCC2=O 299805062 HSMCEDAOAKMTGP-XTYAREGHSA-N 338.394 4.218 30 1 EIEF CCN(CC)CCCN/C(C)=N\c1ccnc2cc(Cl)ccc12 299856670 DDBIZINRIVEQSS-UHFFFAOYSA-N 332.879 4.260 30 1 EIEF O=C(/C=C/c1ccc(CN2CCCCC2)c(O)c1)c1cccs1 473094006 UUFYUSQXIZFFET-VQHVLOKHSA-N 327.449 4.336 30 1 EIEF N#CC[C@@]1(C2CCCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587566826 ATZVXHTULPOGRU-RXVVDRJESA-N 349.386 4.196 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@H](C#N)C2)N1 587739154 GCIXEQCHYIQBMM-OHUAYANFSA-N 337.236 4.031 30 1 EIEF N#Cc1cccc2nc(-c3cc(OCc4ccccc4)ccc3O)[nH]c12 587783103 XBGBCLVWMRPOMJ-UHFFFAOYSA-N 341.370 4.386 30 1 EIEF O=C(/C=C/c1c(-c2ccccc2)no[n+]1[O-])c1ccc2ccccc2c1 653739024 LXBVLZGESHIIFW-OUKQBFOZSA-N 342.354 4.024 30 1 EIEF N#Cc1c(F)cc([C@@H]2c3c(F)cccc3C[C@H]3CCCN32)cc1F 963100765 JGSWJOOTBHYJTR-BFUOFWGJSA-N 328.337 4.085 30 1 EIEF CCCCCC=CC[C@@H]1O[C@@H]1C=C[C@H](O)CC=CCCCC(=O)O 2356345487 SGTUOBURCVMACZ-CEXWTWQISA-N 336.472 4.399 30 1 EIEF CCCCC[C@H](O)[C@H]1O[C@@H]1C=CCC=CCC=CCCCC(=O)O 2356782924 KNJWDUHQLSDUOA-NLWGTHIKSA-N 336.472 4.399 30 1 EIEF COC(=O)C1=CCC[C@]2(C)O[C@@H]2CCC(C)=C[C@@H]2OCC(C)=C2CC1 2356805770 ZWXFLWPGTYEDCM-ZVDOUQERSA-N 346.467 4.259 30 1 EIEF CCOc1ccc(NC[C@@H]2CC/C(=C\c3ccc(O)cc3)C2=O)cc1 5499901 RMROIIBHPGJUEB-MAUBAPBLSA-N 337.419 4.266 30 1 EIEF Cc1cccc2c1CC[C@@H](Cn1ccnc1)/C2=N/OCc1ccccc1 101623163 OFFXBJHZOUXSKB-COPMAWBXSA-N 345.446 4.375 30 1 EIEF Cc1ccc(/N=C2\C(Cl)=C(O)O[C@@H]2OC(=O)c2ccco2)c(C)c1 101868161 SPKAIRDLEUTHHM-WFVLPUPGSA-N 347.754 4.148 30 1 EIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2c(Cl)cnc(Cl)c2[nH]1 587189432 CBLZDPTXDRGALA-QMMMGPOBSA-N 333.178 4.276 30 1 EIEF CCOC(=O)/C=C\c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904706 UVKFFOBRQGLTBE-WQLSENKSSA-N 340.806 4.325 30 1 EIEF C=CCC1(O)CCC(c2ccc(Br)cc2)(N(C)C)CC1 27407908 PZLDUPMXMQJSBP-UHFFFAOYSA-N 338.289 4.087 30 1 EIEF COc1ccc([C@H](O)c2cc(C#N)c3ccc4ccccc4n23)cc1 40380546 BTXPHVLJMQFLAF-NRFANRHFSA-N 328.371 4.054 30 1 EIEF CCc1ccccc1Oc1ncccc1/C(=N\O)NC1CCCCC1 72184739 OGRRQVLNRBKZNR-UHFFFAOYSA-N 339.439 4.494 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1C(=O)NC(C)C 587917010 WWIMEZQCFAMECD-UHFFFAOYSA-N 345.801 4.026 30 1 EIEF COc1ccc(CNc2nc(N=[N+]=[N-])nc3ccccc23)cc1OC 1772590898 YNSAZYAFQJJOAO-UHFFFAOYSA-N 336.355 4.201 30 1 EIEF COc1cc(C#N)ccc1NCc1cc2cc(Cl)ccc2nc1O 1857602548 HCZKGKHYRPTOOB-UHFFFAOYSA-N 339.782 4.086 30 1 EIEF CCc1ccccc1Nc1cc(/C(O)=N/CCOC)c2ccccc2n1 4910281 NAXBYPONJQSFDP-UHFFFAOYSA-N 349.434 4.492 30 1 EIEF Cc1ccc(O)cc1CCC1=C2CC[C@@H]3[C@@H](C)N(C)C[C@@]23CCC1=O 13453911 GIOKUXWVWCSZCW-YIFZBPKDSA-N 339.479 4.023 30 1 EIEF biogenic C=C(C)[C@@H]1CCC2=C[C@H](C/C(C)=C/c3cc(C)c(o3)[C@H]1O)OC2=O 29042306 RCFMTOJVVOOMTO-ADRVGXPQSA-N 328.408 4.253 30 1 EIEF CC[C@H](C(=O)O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905772 HRDUDGUYNNTLLI-KRWDZBQOSA-N 328.795 4.327 30 1 EIEF CC[C@H](C)CC(=O)OC[C@H]1O[C@H]1c1ccc(OC(=O)CC(C)C)cc1 2356399193 PLUGOYLSSIJTBX-NQYLQCIDSA-N 348.439 4.057 30 1 EIEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)C[C@@H](OC(=O)C=C(C)C)CC(=C)[C@@H]2C1 2356631065 OBNRKFRUUOSIDI-NHAYFPRASA-N 332.440 4.278 30 1 EIEF CC[C@]1(C)CC[C@@H]2C(=C(O)C(=O)[C@H]3C(C)(C)CCC[C@]32C(=O)O)C1 2356862531 VBVVURYNDOGSMT-HCAQKZJRSA-N 334.456 4.495 30 1 EIEF C[C@@](O)(c1ccc(F)c(F)c1)c1nc(-c2cccc(C#N)c2)cs1 61928956 XSDKFAXLFJQQMZ-GOSISDBHSA-N 342.370 4.216 30 3 EIEF C/N=C(/N)Nc1ccc(OCc2ccccc2)c(-c2cccs2)c1 28015066 XLCREAKGDZJEDW-UHFFFAOYSA-N 337.448 4.351 30 1 EIEF O=C(Nc1ccc(Cl)cc1)O/N=C1\CCCC2=C1[C@H]1CCC[C@@H]1N2 40575845 QXTOSJVKWYHRCP-QDVZPWOHSA-N 345.830 4.454 30 1 EIEF C=CCOc1cc(OC)c(C(=O)/C=C/c2ccc[nH]2)c(OCC=C)c1 40951970 GAXGLTYOIYYPMV-CMDGGOBGSA-N 339.391 4.049 30 1 EIEF CC(C)=CC(=O)C/C(C)=C/CC/C(C)=C/CCC1=CC(=O)O[C@H]1O 140571649 HKXSZCCCUPZPMV-NMETWAGNSA-N 332.440 4.166 30 1 EIEF C=CCCO[C@@H]1Cc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586993268 WUHCQWATUUBYBX-QGZVFWFLSA-N 343.382 4.342 30 1 EIEF C#C[C@@]1(C2CCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351997 IBQCWVYOIFHEOQ-FPOVZHCZSA-N 336.362 4.062 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cncc(Br)c1C 587908404 UFNGLOADZMVSCN-UHFFFAOYSA-N 336.616 4.214 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)COC(C)=O)[C@H]2CC[C@H]1[C@@H]3O 2356614344 QLKIDMAQBRGVKC-PQWGXEMDSA-N 346.511 4.489 30 1 EIEF CCCCCCCCC=CC#CC#CCCCC(=O)O[C@@H](C)C(=O)O 2356657129 VTFYUTDOCZDRSM-IBGZPJMESA-N 346.467 4.487 30 1 EIEF O=C1C(Cl)=CC(Cl)=C/C1=C\C=C1\C=Cc2cccc(O)c2N1 15961973 QXNLBLQIHDAVHL-RKLIXYOZSA-N 332.186 4.469 30 3 EIEF CC(C)(C)n1ccnc1/N=C(\N)Nc1ccc(Cl)c(Cl)c1 72118055 OZSUMLITJGOBMI-UHFFFAOYSA-N 326.231 4.003 30 1 EIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 103580949 OFZGDCPVTRXVMD-WUVIJCSQSA-N 331.437 4.365 30 1 EIEF N#Cc1cccc(COc2ccccc2-c2nc3cccnc3o2)c1 1772601453 KRPCGSSGUMQTHA-UHFFFAOYSA-N 327.343 4.340 30 1 EIEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C 2356522778 SMEKOFCCRYVWBV-WDBHGICGSA-N 330.424 4.017 30 1 EIEF CC/N=c1\c(/N=C(\O)Cc2ccc(F)cc2)c(O)oc2ccccc12 103669853 QKDPYKWGWLRYDP-FXBPSFAMSA-N 340.354 4.029 30 1 EIEF N#Cc1cc(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)ccc1O 587187599 HEKGYGMRRQKLIV-UHFFFAOYSA-N 335.310 4.419 30 1 EIEF N#Cc1ccc2c(C(=O)c3ccc(Br)c(F)c3)coc2c1 587278622 UKUMYVWCMZTPLM-UHFFFAOYSA-N 344.139 4.437 30 1 EIEF CC(C)[C@@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340852 WATZZNKGRAREMV-AZUAARDMSA-N 339.366 4.199 30 1 EIEF C#Cc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587817255 AXGLVRYOGLWNDW-VOJFVSQTSA-N 344.227 4.193 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(C(=O)O)nsc2c1 587921005 PGIHHZIREMGAFQ-UHFFFAOYSA-N 343.791 4.056 30 1 EIEF COc1ccccc1[C@]1(C#N)NCCc2cccc(-c3ccccc3)c21 962668543 PZHFDTDPKCCLIN-QHCPKHFHSA-N 340.426 4.275 30 1 EIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OCc4ccccc4)C(=C)[C@@H]3C[C@H]12 1857653018 UXVPMGHSKNQVAR-AIYVTKCESA-N 338.447 4.436 30 1 EIEF CC=C=C[C@H](CCC)[C@@]1([C@@H](O)C=CCC=CCCCC(=O)O)CO1 2356306666 PKQPMJAEXYJODX-GSBRUYSMSA-N 334.456 4.021 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(=O)C=C(C)C)[C@@H]12 2356475181 RNISUVOGVWKGPF-YQVWRLOYSA-N 330.424 4.039 30 1 EIEF CCCC#CC#CC=C[C@@H](CCCCCCCC(=O)O)OC(C)=O 2356607320 UCYICOKKUVBVNZ-IBGZPJMESA-N 332.440 4.097 30 1 EIEF CCCCCCCCC=CCCCCCC[C@@H]1C(=O)O[C@@H](O)[C@H]1O 2356673800 VDUIQHBYJYLMJO-CMKODMSKSA-N 340.504 4.486 30 1 EIEF O=C1Nc2c(F)cc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1 6524413 KHCUXFYAUCRPAZ-ZDUSSCGKSA-N 333.668 4.212 30 1 EIEF Cc1nn(C(C)(C)C)c(C)c1/C=N\OC(=O)Nc1ccc(Cl)cc1 12339956 KOOVEQKFKSCTMT-GRSHGNNSSA-N 348.834 4.491 30 1 EIEF C[C@]12C=CC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1 27519825 VXBSHFZGQNCCIY-PFNUNTBGSA-N 342.479 4.450 30 1 EIEF CCCCCCCCC(=O)NCc1cc(Cl)c(O)c(OC)c1 36351950 NNPLFOVOXJOGNV-UHFFFAOYSA-N 327.852 4.421 30 1 EIEF COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c2c1C=CC(C)(C)O2 84714575 GLSYSMFTDHAGHI-UXBLZVDNSA-N 336.387 4.481 30 1 EIEF CC(C)c1cc(C=O)c([C@@]2(C)CCCC(C)(C)[C@@H]2C=O)c(O)c1O 238782885 VRACIFSOMXSHHB-YWZLYKJASA-N 332.440 4.317 30 1 EIEF COc1cc2c3c(c1)O[C@@](CCCC#N)(c1ccc(C)cc1)[C@@H](C2)C3=O 587430167 SBXGIKTYJHDPFF-AVRDEDQJSA-N 347.414 4.340 30 1 EIEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(F)cc1C#N)CC2=O 587467297 QJZOPFAHLCTCJB-GOSISDBHSA-N 325.339 4.062 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1CCC(=O)O 587899535 CLCBWMPOSQHJKC-UHFFFAOYSA-N 349.213 4.419 30 1 EIEF C=C1[C@H]2C[C@@H]([C@@H](C)C(=O)OC)CC[C@@]2(C)CC[C@H]1OC(=O)C(C)C 2356743167 HWJXIQOVPKWQOC-YHSHNQQUSA-N 336.472 4.136 30 1 EIEF O=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1ccccc1Cl 71295864 IYLGEWUBWFSDJW-CIAFOILYSA-N 349.777 4.192 30 1 EIEF COc1ccc(C(/C=C/c2ccc(Br)cc2)=N/O)cc1 84635758 AEMJEDOGYCWTEG-KOWFSFSHSA-N 332.197 4.349 30 1 EIEF CCC/N=c1\c(/N=C(\O)Cc2cccs2)c(O)oc2ccccc12 103668019 VXIPNAWEWFCECR-MNDPQUGUSA-N 342.420 4.341 30 1 EIEF N#Cc1ccc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc2c1 587085371 PZBCMNDFWFGBOK-UHFFFAOYSA-N 331.766 4.212 30 1 EIEF C#Cc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603177 NHLZEBPZVFRWEG-SIKLNZKXSA-N 342.350 4.076 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)ccc1OC(C)C 587900800 SGNWBYROQFHLSE-UHFFFAOYSA-N 344.794 4.234 30 1 EIEF Cc1cc(Nc2cc(Cl)cc(-c3ccc(C#N)cc3)c2)nc(N)n1 1772586407 WTQCYDOWXOCAOZ-UHFFFAOYSA-N 335.798 4.303 30 1 EIEF C=C1CC[C@H](C)[C@@](C)(CCC2=CCOC2=O)CC=CC=C1C(=O)O 1857650474 ONFWNHLCKGVKGW-MGPUTAFESA-N 330.424 4.200 30 1 EIEF C=C1CC[C@@H]2[C@@]3(C)CCC[C@@]2(COC3=O)[C@@H]1CC(=O)c1ccoc1 34827718 NELUXAHWLQZBLF-RARDXLECSA-N 328.408 4.168 30 1 EIEF biogenic,in-vitro C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2C[C@H](O)[C@@H]1C3 40872450 LUNFPDFYIVVHLQ-WHCUZVCWSA-N 332.484 4.099 30 1 EIEF Cc1ccc(Oc2ncccc2/C(=N/O)NCc2ccccc2)cc1 72101035 NGNWWWRQYFUEFK-UHFFFAOYSA-N 333.391 4.108 30 1 EIEF C=C(CCC)c1ccc2c(c1)sc(=O)n2CCN1CCCCC1 96142560 HNFGOWXRBHHVCS-UHFFFAOYSA-N 330.497 4.362 30 1 EIEF N#Cc1ccc2c(C(=O)c3ccc(F)c(Br)c3)coc2c1 587278360 PMNBMFZESURROI-UHFFFAOYSA-N 344.139 4.437 30 1 EIEF COc1ccccc1[C@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587508624 WRALHTAIPNRXBW-QFIPXVFZSA-N 347.414 4.348 30 1 EIEF N#CCC[C@@]1(c2cccnc2)CC(=O)c2ccc3c(c2O1)CCCC3 587515977 SKWACANWNRSFPR-NRFANRHFSA-N 332.403 4.125 30 1 EIEF N#CC[C@]1(C2CCCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587566828 ATZVXHTULPOGRU-WIYYLYMNSA-N 349.386 4.196 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc([C@H](O)C(F)(F)F)c1 587912750 NJYCXNSJGDHYMD-INIZCTEOSA-N 340.728 4.344 30 1 EIEF CO/N=C1/C[C@@H]2[C@H](CC[C@]3(C)/C(=N/OC)CC[C@@H]23)c2ccc(O)cc21 13681679 HJPWHUMRJFAYRG-OWOFFFMHSA-N 342.439 4.059 30 1 EIEF C=C1CC[C@H]2[C@@H]3CCc4cc(C(N)=O)c(OC)cc4[C@H]3CC[C@]12C 34532345 RUNRGCSTWODXJD-WWKQJJJLSA-N 325.452 4.206 30 1 EIEF C#CCOc1cc2c(Nc3cccc(Cl)c3)ncnc2cc1OC 45355800 WBACAQZZINXVMK-UHFFFAOYSA-N 339.782 4.047 30 1 EIEF C=CCn1c(-c2cc3c(cc2C=C)OCO3)cc2ccccc2c1=O 72112036 UEAKZDMMQXWIMU-UHFFFAOYSA-N 331.371 4.226 30 1 EIEF O=C(/C(=C/c1ccc(Cl)cc1)n1cncn1)c1ccc(F)cc1F 103237246 NDPMYBZBGAIUQC-APSNUPSMSA-N 345.736 4.091 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)cc1O 587901278 YDIGJEKSWSLVKS-UHFFFAOYSA-N 337.600 4.217 30 1 EIEF CCN(CC)C(=O)c1ccccc1C#Cc1cc(Cl)ccc1OC 587901710 OHXNRNBORLXNIN-UHFFFAOYSA-N 341.838 4.230 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(=NCc2ccccc2)[nH]c1 587907990 JOWLSUYWFFMLIA-UHFFFAOYSA-N 348.833 4.177 30 1 EIEF COc1cc(/C=C2\CC/C(=C\c3ccc(O)cc3)C2=O)cc(OC)c1 1772631015 BXJJYZKZAZAVAK-CZCYGEDCSA-N 336.387 4.239 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(=O)C=C(C)C)[C@H]12 2356475180 RNISUVOGVWKGPF-SCTDSRPQSA-N 330.424 4.039 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)COC(C)=O)[C@@H]2CC[C@H]1[C@H]3O 2356614345 QLKIDMAQBRGVKC-QAHMESRPSA-N 346.511 4.489 30 1 EIEF C=C[C@]1(C)C[C@@H]2CC[C@]3(C)[C@](C)(C=O)[C@H](O)CC[C@]3(C)[C@]2(C)C[C@@H]1O 2356708188 GMOCDNBMZXSBHF-UXKCNPRVSA-N 348.527 4.122 30 1 EIEF COc1cc(Cl)cc2c1NC(=O)O[C@@]2(C#CC1CC1)C(F)(F)F 6483716 UNLXKAIUAKRWRX-CQSZACIVSA-N 345.704 4.082 30 1 EIEF O=C1C=C(c2ccc(-c3ccccc3)cc2)S(=O)(=O)c2ccccc21 27196045 CGXVHAGEIUPRLK-UHFFFAOYSA-N 346.407 4.365 30 1 EIEF C(=N/Nc1nccc2sc(-c3cccnc3)cc12)\c1ccncc1 45303061 HBCOGYOCJBTZOW-SSDVNMTOSA-N 331.404 4.199 30 1 EIEF CCCCC/C=C\C[C@]1(O)C=CC(=O)/C1=C/C=C/CCCC(=O)OC 101579267 AWZZJUDSRONIBA-TXGKISOOSA-N 346.467 4.209 30 1 EIEF CCC[C@@]1(CC#N)N[C@H](C)Cc2ccc(F)c(Br)c21 587730012 FCIJFZNDLORUQH-BMIGLBTASA-N 325.225 4.031 30 1 EIEF CCOc1c(C#Cc2cc(Cl)ccc2OC)cc(F)cc1[N+](=O)[O-] 587916975 VCRJESJODVVPOV-UHFFFAOYSA-N 349.745 4.194 30 1 EIEF CO[C@@H](C)COC1CCC(c2nc3cc(C#N)cc(Cl)c3[nH]2)CC1 587952560 TWEFMXQMDJTEGS-XGNXJENSSA-N 347.846 4.166 30 1 EIEF C/C(=N/O)[C@H]1CC[C@@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 1857571628 SLYPLXIICAIYLS-BTUYSSOESA-N 343.467 4.164 30 1 EIEF COC(=O)C=C(C)CC[C@@H]1[C@H](C=O)CC[C@@H]2C(C)(C)C(=O)CC[C@@]21C 2356441070 DACGUBQMNPEIQM-BIZBXSGISA-N 348.483 4.123 30 1 EIEF CN1[C@H]2CC[C@@H]1/C(=C/c1ccsc1)C(=O)/C2=C/c1ccsc1 29749644 WYVMFRBWOTYIDF-BLXDMLJXSA-N 327.474 4.322 30 1 EIEF Cc1ccc(/C(=N/O)NC2CCCC2)c(OCC2CCCCC2)n1 72183627 FFXXGSWXFSCCMB-UHFFFAOYSA-N 331.460 4.017 30 1 EIEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@H]1C[C@H]3O 73240394 DVQAFABFSBJZIB-LTABAFLCSA-N 346.511 4.489 30 1 EIEF COc1nc(-c2nc3ccccc3n2C)cc(-c2ccccc2)c1C#N 96928769 GZMVZFHZFQERLZ-UHFFFAOYSA-N 340.386 4.183 30 1 EIEF COc1ccc([C@@H]2CC(=NO)C[C@H](c3ccc(OC)cc3)N2C)cc1 96931362 ABQXJYQNKYZVQE-BGYRXZFFSA-N 340.423 4.042 30 1 EIEF C=C[C@]1(C)C=C2[C@@H](CC1)[C@]1(C)CCC[C@@](C)(C(=O)OC)[C@H]1C[C@H]2O 238756753 MBGPNGFQXJMALC-BZYBLJFLSA-N 332.484 4.265 30 1 EIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(OC(F)(F)F)cc2[nH]1 587192342 YZWUAAXSCLSLOX-SNVBAGLBSA-N 347.296 4.473 30 1 EIEF CC(C)(C)OC(=O)N[C@@H](c1nc2cccc(C#N)c2[nH]1)C1CCCC1 587227228 XCPLLMWWSOKPJZ-MRXNPFEDSA-N 340.427 4.191 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCCC#N)N1 587736014 YBRNYCFMFQUNJW-ZUZCIYMTSA-N 325.225 4.031 30 1 EIEF CCCN(CCC)C(=O)/C=C/C(=O)c1ccc(Cl)cc1Cl 1857609826 KWKJAQWONMQVFD-BQYQJAHWSA-N 328.239 4.381 30 1 EIEF C=C1[C@H]2C[C@@H]([C@H](C)C(=O)O)CC[C@@]2(C)CC[C@H]1OC(=O)C(C)=CC 2356574665 ICZYXHWGOOKQGA-PSGOZKBKSA-N 334.456 4.358 30 1 EIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(C(C)(C)C)cc2)cc1 113255882 LITCQJZJGQRSND-KRWDZBQOSA-N 333.475 4.451 30 1 EIEF CCCc1c(O)ccc2c1O[C@@H](c1cc(C#N)ccc1F)CC2=O 587465620 FXPYIXZGHGHFEI-GOSISDBHSA-N 325.339 4.062 30 1 EIEF C#C[C@@]1(CCc2ccccc2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962570968 OFINWHFMMDROAN-UZUQRXQVSA-N 349.474 4.042 30 1 EIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)C=[N+]=[N-] 1857536671 LCUJWGFEKPBUNF-QWSDNZPMSA-N 340.467 4.004 30 1 EIEF COc1ccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c(OC)c1 36389323 RYSYIYWLKAGFTL-CQSZACIVSA-N 326.367 4.373 30 3 EIEF C=CC(C)(C)c1cc2cc(CC=C(C)C)c(O)c(OC)c2oc1=O 15263544 YQFOLGLNDZRLBW-UHFFFAOYSA-N 328.408 4.480 30 1 EIEF endogenous,in-man C=CCc1cccc2nc(-c3cc([N+](=O)[O-])ccc3N3CCCC3)[nH]c12 587269457 NUNGEKBQONNGBZ-UHFFFAOYSA-N 348.406 4.467 30 1 EIEF CC(C)(C)[C@]1(CS)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587615549 YEUSJJIIRHXULO-DNVCBOLYSA-N 344.432 4.069 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccccc1CN1CCCC1 587901666 MKLSAJYBYONBKR-UHFFFAOYSA-N 325.839 4.344 30 1 EIEF CN1CC[C@H](CCC#Cc2ccccc2-c2ccccc2)[C@@H](C(=O)O)C1 653739122 YTRNBEKDQQEOQO-UNMCSNQZSA-N 347.458 4.138 30 1 EIEF CC(=CC(=O)O)CC[C@@H]1[C@H](C=O)CC[C@@H]2C(C)(C)C(=O)CC[C@]21C 2356578196 IIXVPQNKGDRLOT-ROYATCLZSA-N 334.456 4.034 30 1 EIEF CCCCC[C@](C)(O)C=C[C@@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O 2356710207 UEBXYYKXJUBAJX-UEXGIBASSA-N 348.483 4.446 30 1 EIEF C=C1CC[C@@H](C)[C@@](C)(CCC2=CCOC2=O)C/C=C\C=C/1C(=O)O 13660055 ONFWNHLCKGVKGW-ZWOADQGFSA-N 330.424 4.200 30 3 EIEF CC1=C2CCc3cc(C(=O)Oc4ccc(C)cc4)ccc3N2CCC1=O 13580704 GVRAYSMKJYQJNC-UHFFFAOYSA-N 347.414 4.214 30 1 EIEF CC1=C(/C=C/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(C)(C)CC[C@H]1O 40872493 OZLLZLBDWBRONT-HQMMISPZSA-N 341.407 4.231 30 1 EIEF CCCC/N=C(\NO)N/N=C/c1c2ccccc2cc2ccccc12 84687189 LRIONJBCXXFEQA-HYARGMPZSA-N 334.423 4.051 30 1 EIEF N#Cc1cccc(-c2csc(N)c2C(=O)OCc2ccccc2)c1 96929356 RGAKFCITJRRBPG-UHFFFAOYSA-N 334.400 4.226 30 1 EIEF COc1ccc(/C=N/NC(=S)NC(C)(C)[C@H]2CC=C(C)CC2)cc1 169312738 ZCCTYLUYTGZNRP-UOEVCUDDSA-N 345.512 4.018 30 1 EIEF CCCCCC/C(C)=N\N=C1\SCC(=O)N1Cc1ccccc1 299825547 YUTTVJXZHDHDPX-WZAZMUEISA-N 331.485 4.464 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C#N)cc2)N1 587730581 FZAQTIUKFWEGAO-BTDLBPIBSA-N 345.215 4.083 30 1 EIEF CCOC(=O)c1cccc(C)c1C#Cc1cc(Cl)ccc1OC 587901810 UHOMUWGRVMQYGB-UHFFFAOYSA-N 328.795 4.234 30 1 EIEF COc1ccc([C@H]2CC(=O)C=C(c3ccc(C)c([N+](=O)[O-])c3)C2)cc1 36389383 MNXRGJMMOJTRMK-MRXNPFEDSA-N 337.375 4.442 30 3 EIEF CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(N)c(F)c2)cc1 13672872 ZRZFXTCTHZMFPO-UHFFFAOYSA-N 345.487 4.281 30 1 EIEF CC/C=C/C(=O)/C=C/C=C/[C@H](O)C/C=C\C/C=C\CCCC(=O)O 34206362 ZHQGOCLBNWZRIU-LQSJNWRISA-N 332.440 4.143 30 1 EIEF Cc1ccc2c(ccc3nc([C@H](C)Oc4ccc(C#N)cc4)[nH]c32)n1 587191034 MRBKBNHVWGLFSY-ZDUSSCGKSA-N 328.375 4.431 30 1 EIEF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(C#N)s1)CC2=O 587495559 RUXAXQLHVSGBCW-SFHVURJKSA-N 327.405 4.158 30 1 EIEF CCCCCCCCNc1nccnc1C(=O)NCc1ccccc1 653786524 LZJZNPYFFCQHRL-UHFFFAOYSA-N 340.471 4.179 30 1 EIEF Cc1c([C@](O)(C#CC(C)(C)C)C(F)(F)F)ccc(C#N)c1Cl 653887798 GDLPVXBXOGDBGJ-OAHLLOKOSA-N 329.749 4.320 30 1 EIEF O=C(NO)c1ccc(CN2c3ccccc3Sc3cccnc32)cc1 1857557301 PBCHBJALYWYEAP-UHFFFAOYSA-N 349.415 4.004 30 1 EIEF CC/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccc(Cl)cc1)CCC2 1857569980 BREBAPWKZBSKLD-ZVBGSRNCSA-N 340.814 4.324 30 1 EIEF COc1cc(OC)c2c(c1)C(=O)C(O)=C(CCC1CCCCC1)C2=O 1857640318 DTVIZPPYSCOESV-UHFFFAOYSA-N 344.407 4.255 30 1 EIEF C=C(C)[C@@H]1CCC(=C)[C@H](C2=C(O)[C@@H](C)CC2=O)[C@H]1C=C(C)C(=O)OC 2356421517 MSOQVSJVBDMWGJ-MBGYTDRXSA-N 344.451 4.301 30 1 EIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]1(O)C(=O)C=C(C)C1=O 2356795129 IIOSVAZNNYCZFM-OBNJBMLMSA-N 330.468 4.005 30 1 EIEF COc1ccc(C(=NNc2ccc(C(=O)O)cc2)c2ccccc2)cc1 2356833687 KIQMGIWPHGDKSW-UHFFFAOYSA-N 346.386 4.258 30 1 EIEF C[C@H]1N=C(S)N(Nc2cccc(Cl)c2)[C@@H]1c1cccc(C#N)c1 29326141 FSMKIRVHLJHBKS-BZNIZROVSA-N 342.855 4.270 30 1 EIEF CN1[C@H]2CC[C@@H]1C[C@H](O[C@H](c1ccccc1)c1ccc(C#N)cc1)C2 100834432 KTKDQJBJFJGYTJ-CLAROIROSA-N 332.447 4.289 30 1 EIEF N#C[C@H]1C(=N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@@H]1c1ccsc1 169688410 DLLQOVGVNKXSOA-CRAIPNDOSA-N 347.443 4.476 30 1 EIEF N#C[C@H]1C(=N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccs1 169721906 VQBVDCARHJOXOQ-LBTNJELSSA-N 348.427 4.380 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C(C)C)cc([N+](=O)[O-])c1N 587899895 JBCPLORNFZDYGK-UHFFFAOYSA-N 344.798 4.362 30 1 EIEF CCC1([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)COC1 963186044 FVXJWEIVPKGTRG-LEWJYISDSA-N 332.447 4.277 30 1 EIEF C[C@@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C=O)CC(=O)c1ccoc1 2356379494 WXHIUIPPERUWBD-WHHUABKHSA-N 330.424 4.089 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)OC)C2=C[C@H](O)[C@H]1C3 2356404363 MCFNXWDPOQPFGY-SEHGHSSVSA-N 330.468 4.019 30 1 EIEF CCCCC[C@H](O)/C=C\[C@@H]1C=CC(=O)[C@@H]1C/C=C/CCCC(=O)O 13521579 MYHXHCUNDDAEOZ-RGEWEJECSA-N 334.456 4.056 30 1 EIEF in-vitro C/C(=N/O)c1ccc(COc2cc(F)cc(C3CCOCC3)c2)cc1 28760374 UAULURNFDAFDKU-HMAPJEAMSA-N 343.398 4.497 30 1 EIEF C/C(=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccco1 95571863 QRVVEJILAFFSBK-YVLHZVERSA-N 328.353 4.147 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@H](O)[C@@]4(C)COC(C)=O)[C@@H]2CC[C@@H]1C3 103281085 JALUJRPZEDFBIS-TZRZLIMKSA-N 346.511 4.489 30 1 EIEF N#Cc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c([N+](=O)[O-])c1 587507095 AFTGWUCLDROGOB-IBGZPJMESA-N 348.358 4.052 30 1 EIEF C#Cc1ccc2c(c1)CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587526206 RTRMOKYAERKEBY-HSZRJFAPSA-N 328.411 4.354 30 1 EIEF C=C[C@]1(C)[C@@H]2C(=O)C=C3[C@@]21CC[C@@H](C(=C)C)[C@@]3(C)CCC(=O)OC 2356519159 PUOMIIWLYNXGKP-MBOWVQHQSA-N 328.452 4.250 30 1 EIEF CCCCC[C@H](O)C=CC1=C(CC=CCCCC(=O)OC)C(=O)CC1 2356536046 NRVBCMCVYOLSIM-SFHVURJKSA-N 348.483 4.433 30 1 EIEF COc1cc(C=O)cc(/C=N/n2c3ccccc3c3ccccc32)c1O 1661934 KIKPQMZIAKJFFJ-WSDLNYQXSA-N 344.370 4.203 30 1 EIEF CC(=O)/C=C/c1ccc2c(c1)-c1[nH]c3ccc(C)cc3c1CC(=O)N2 28966763 XLXIMIXMRXMNSK-SNAWJCMRSA-N 330.387 4.240 30 1 EIEF C/C(O)=N\c1ccc(-c2cnc3ccc(-c4cccnc4)nn23)cc1 82082623 RJXDNOUYQHENST-UHFFFAOYSA-N 329.363 4.066 30 1 EIEF COc1c(/C=C\C(=O)c2ccc(O)cc2)ccc2c1C=CC(C)(C)O2 85510990 BOJUBZPEDAAMPG-POHAHGRESA-N 336.387 4.481 30 1 EIEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1ccc2ncc(Cl)nc2c1 587907995 YRWQQTZQEFEPKQ-UHFFFAOYSA-N 329.186 4.345 30 1 EIEF C=CCCC(=O)[C@@]1(C)C(OC)=CC=C(C2=NC(C)(C)CO2)[C@H]1C=C 2356360625 KCZFETLFFMKWNZ-QRWLVFNGSA-N 329.440 4.008 30 1 EIEF COc1c(C=CC(=O)c2ccc(O)cc2)ccc2c1C=CC(C)(C)O2 2356516566 BOJUBZPEDAAMPG-UHFFFAOYSA-N 336.387 4.481 30 1 EIEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)[C@H](O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O 2356581268 QKHDLDUUJNERQH-IFDAEIQRSA-N 346.511 4.488 30 1 EIEF Cc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1Br 29041088 OMJLZRYWGKNASZ-UHFFFAOYSA-N 343.176 4.099 30 1 EIEF CCCCCCCN[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 169326351 XUYZMLPPVAFQDW-OCIYBVORSA-N 337.504 4.294 30 1 EIEF Cc1ccc([C@@H](C)[C@H](O)c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1 586885768 CXWWFQNHGBMAOH-DIFFPNOSSA-N 325.799 4.234 30 1 EIEF C=CC[C@H](C(=O)OCC)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587525130 QJYFMHTZSVZXIL-UTKZUKDTSA-N 342.435 4.045 30 1 EIEF C[C@H](NC1=N/C(=C2\C=CC=CC2=O)Nc2ccccc21)c1ccccc1 100492662 UTFSGCKJEUQRTO-CYNURGJPSA-N 341.414 4.116 30 3 EIEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C=C[C@@]2(C)[C@@H]1CC[C@@]21CCC(=O)O1 253701837 MAOUCZIVZYSJER-HTCYUXSBSA-N 338.447 4.146 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](O)C(F)(F)F)cc1 587912828 PKCQKALAWUWLIS-INIZCTEOSA-N 340.728 4.344 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc2ncnc(Cl)c2s1 587921422 YGAXGDVODSNLFS-UHFFFAOYSA-N 335.215 4.407 30 1 EIEF CNC1=C(C)C(=O)C2=C(C1=O)[C@H](C)CC[C@H]2[C@@H](C)CCC=C(C)C 2356824127 GSORFRNXLQSJIO-LZWOXQAQSA-N 329.484 4.357 30 1 EIEF CN(c1ccccc1)[C@@H]1c2ccccc2N/C(=N\CCCO)C1(C)C 13678600 JRUMSOMTGNFWET-LJQANCHMSA-N 337.467 4.097 30 1 EIEF C=C1CC[C@H]2[C@@]3(C)CCC[C@@]2(C(=O)OC3)[C@@H]1CC(=O)c1ccoc1 34827663 MMJRZYRMOZZOKA-DJABAAGCSA-N 328.408 4.168 30 1 EIEF biogenic O=C(O)CCCC#CC#C/C=C\CCCCC#C/C=C/Br 38494080 FBQBLKRYQBDOAU-JWAPFZNZSA-N 347.252 4.277 30 1 EIEF COc1ccc(N=C2c3ccccc3C(=O)c3ccccc32)cc1OC 72106521 LLLGBZQWKFSXMU-UHFFFAOYSA-N 343.382 4.417 30 1 EIEF CO/C(C)=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 135655402 VODVRLMPRRXINS-HFVCXBPMSA-N 340.463 4.394 30 1 EIEF C=C(C=C(C)C)C/C(C)=C/Cc1c(OC)cc2c(c1O)COC2=O 238733322 KHOJQVCAZGUGFE-AWNIVKPZSA-N 328.408 4.473 30 1 EIEF N#Cc1ccc2nc(-c3ccnc(SCC(F)(F)F)c3)[nH]c2c1 587092264 UMRSXVCHQOMZRZ-UHFFFAOYSA-N 334.326 4.151 30 1 EIEF N#Cc1cc2nc(-c3cc4cc(N)ccc4o3)[nH]c2cc1C(F)(F)F 587252004 QDNMHHLKJCHUIU-UHFFFAOYSA-N 342.280 4.449 30 1 EIEF CC1=CCC[C@]2(C)C(=O)C(Cl)=C[C@](C)(O)[C@@H]2Cc2c(C)coc2C1 2356527722 ICSLIUSMJIWYQL-HOJAQTOUSA-N 348.870 4.492 30 1 EIEF COC(=O)[C@]1(CCc2ccoc2)[C@H](C)CC[C@@H]2C(C)=CC(=O)C[C@@]21C 2356671406 YHNNDIILNMXEKJ-NXXWWENFSA-N 344.451 4.343 30 1 EIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc3ccccc3c2)cc1 113409386 MKNXQSGUSOCENW-QGZVFWFLSA-N 327.427 4.307 30 1 EIEF CCCCCCCCCCCCNC(=O)CCCc1c[nH]c(N)n1 116417309 MSTCTFKEVUCZLG-UHFFFAOYSA-N 336.524 4.352 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(\C)C[C@@H]3C[C@H](CC/C=C(\C)CC[C@H]12)CC(=O)O3 238766762 DEHSICWBILODMX-CYXNITQCSA-N 344.451 4.263 30 1 EIEF O=C1C(Cl)=C(Nc2cccc3cccnc23)C(=O)c2ccccc21 299829358 MDNVZQJBWQOPPN-UHFFFAOYSA-N 334.762 4.176 30 1 EIEF CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2cccc(C#N)c2[nH]1 587201126 GSQQFKNBGBAQEU-UHFFFAOYSA-N 342.443 4.015 30 1 EIEF CC(C)(C)OC(=O)N1CCC(c2[nH]c3cccc(F)c3c2C#N)CC1 587636831 KREFISQONNBMJB-UHFFFAOYSA-N 343.402 4.293 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC[C@@H]2C#N)N1 587738772 CSDJDCJHKYEHEM-NSODJVPESA-N 337.236 4.031 30 1 EIEF CC[C@]1([C@@H](C)S)N[C@@H](C)Cc2ccc(F)c(Br)c21 587844917 PKZJIADUVVRURW-ATEUNZGCSA-N 332.282 4.046 30 1 EIEF COc1ccc([C@H](NC(C)=C2C(=O)C[C@H]3[C@H]2C3(C)C)C2CC2)cc1 2356741423 KJGQFKVXAHSAKD-PWIZWCRZSA-N 325.452 4.255 30 1 EIEF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1Cc1cnn(CCC#N)c12 28528634 NSYBMIIRJOTLAW-XWUOBKMESA-N 347.462 4.072 30 1 EIEF COc1ccc(OC)c(/C=C/C(=O)c2cc(Cl)c(Cl)[nH]2)c1 64539218 HJCXYQLBTDIRDV-HWKANZROSA-N 326.179 4.235 30 1 EIEF Nc1nc(-c2ccccc2)cn1/N=C/c1cc2ccccc2nc1Cl 299836239 MOOOJLBPGKKJDV-SSDVNMTOSA-N 347.809 4.216 30 1 EIEF Cc1cc(C#Cc2nc3ccc4c(c3[nH]2)CCCC4)ccc1[N+](=O)[O-] 587262745 WYKGMORGRZPQMW-UHFFFAOYSA-N 331.375 4.058 30 1 EIEF CCCc1c(O)ccc2c1O[C@H]([C@H](C#N)c1cccs1)CC2=O 587494984 OOEYAHCUNODWMZ-BBRMVZONSA-N 327.405 4.047 30 1 EIEF COc1ccc([C@H]2c3ccc4ccccc4c3OC(=N)[C@@H]2C#N)cc1 1857614897 PLKFWSLEEKQIHM-MOPGFXCFSA-N 328.371 4.490 30 1 EIEF COc1ccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)cc1OC 36382251 BQNOVZHNWGRUFJ-OAHLLOKOSA-N 326.367 4.373 30 3 EIEF C=CC1(NS(=O)(=O)c2ccc(C)cc2)CCC(C(C)(C)C)CC1 1614464 CXNAQJPZCJVJQC-UHFFFAOYSA-N 335.513 4.434 30 1 EIEF CCCCC/C=C\C[C@H](O)/C=C/C=C/C=C/C(=O)CCCC(=O)O 14497431 MLZJFLKEKVDNAZ-MCWLQGOHSA-N 334.456 4.367 30 1 EIEF CCCCCCCNC(=O)Oc1cccc2c1OC[C@H]1CCN(C)[C@H]21 36286937 LCLQRXYSCAZUJT-QAPCUYQASA-N 346.471 4.131 30 1 EIEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2n1cncn1 58584509 OPPZNEHAUJDDQH-SQAAOVBZSA-N 337.467 4.261 30 1 EIEF Cc1cccc(C)c1OC[C@H](C)/N=C(/O)C1=CC(C)(C)N([O])C1(C)C 101966923 QDCIHHUQDURMIB-HNNXBMFYSA-N 345.463 4.172 30 1 EIEF CC(=O)N[C@@H](C)CCc1ccc(C#Cc2ccc(OC(C)C)cc2)cc1 113409608 ATKLHMGGRVBGDP-SFHVURJKSA-N 349.474 4.331 30 1 EIEF N#Cc1ccc(N2C(=O)CS[C@@H]2c2c(F)cccc2Cl)cc1 169351460 ZDTJPPORMWNKOY-MRXNPFEDSA-N 332.787 4.129 30 1 EIEF O=C(C/C=N/c1ccccc1Br)c1ccc2c(c1)OCO2 169688491 NZHUERBYLQEBRG-QGMBQPNBSA-N 346.180 4.153 30 1 EIEF C=CCc1cccc2nc([C@H]3CCC[C@@H]3NC(=O)OC(C)(C)C)[nH]c12 587233605 UHBZSVQWPJUACH-GJZGRUSLSA-N 341.455 4.452 30 1 EIEF CC(C)=CCC(=O)[C@]1(O)C(O)=C([C@@H](C)C(C)C)C(=O)[C@H]1CC=C(C)C 101521330 GVFHKEUSQBNJLV-MRUHUIDDSA-N 348.483 4.302 30 1 EIEF O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2ccccc2)O1 204743068 AFTXLGIZWWXYTD-NHCUHLMSSA-N 340.382 4.004 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(N)ccc1Br 587901838 WCRRBVPZLCTIQU-UHFFFAOYSA-N 336.616 4.093 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NCC(C)C)cc1 587905926 NESOYTXBZBSXEU-UHFFFAOYSA-N 341.838 4.134 30 1 EIEF CCC=C[C@H](CC)CC(=O)C=C(C)C[C@@H](CC)[C@@H](O)CC(=O)OC 2356686928 XTEWMCMHZLQNIR-SCTDSRPQSA-N 338.488 4.225 30 1 EIEF C[C@@H]1N=C(S)N(Nc2cccc(Cl)c2)[C@H]1c1cccc(C#N)c1 29326146 FSMKIRVHLJHBKS-MEDUHNTESA-N 342.855 4.270 30 1 EIEF O=C(CCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)NO 43073031 UNKOKDUSFRTJQV-UHFFFAOYSA-N 347.418 4.457 30 1 EIEF COc1cc(CC/C=N/O)cc2cc(-c3ccc4c(c3)OCO4)oc12 66098579 OZQABQSOGNGXDR-CGOBSMCZSA-N 339.347 4.230 30 1 EIEF C[C@]1(O)CC[C@@H]2[C@H]3CC[C@@]45O[C@@H]4c4oncc4C[C@]5(C)[C@@H]3CC[C@@]21C 253681566 BHMGUHGTRPDBAN-BXRLDDSQSA-N 343.467 4.034 30 1 EIEF C[C@]1(CC#N)CC[C@H]2[C@@H](CCC3=C(O)C(=O)CC[C@@]32C)[C@@H]1CC#N 299870707 WTNZZUOUPQATIH-PSYRKBHYSA-N 326.440 4.438 30 1 EIEF COc1cc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c2cc1Cl 587191995 VPGMLTITGSFLDN-JTQLQIEISA-N 327.771 4.237 30 1 EIEF N#Cc1c(-c2ccc(N3CCCCC3)cc2)[nH]c2c(C(=O)O)cccc12 587639552 ZLNFWICAVIGTRJ-UHFFFAOYSA-N 345.402 4.395 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1C(OC)OC 587915220 MAUHHLLAVVVVFJ-UHFFFAOYSA-N 334.774 4.179 30 1 EIEF N#Cc1ccc([C@@H](c2ccn(-c3ccc(C#N)cc3)c2)n2ccnc2)cc1 1857544913 XWNJSNQDBGUJRD-QFIPXVFZSA-N 349.397 4.055 30 1 EIEF CCCCCCCCc1ccc([C@H]2CCN(C(C)=O)[C@@H]2CO)cc1 1857555594 ZNSRXOGRGJPXLW-NHCUHLMSSA-N 331.500 4.286 30 1 EIEF C=C[C@@](C)(O)CCC=C(CO)CCC=C(CCC=C(C)C)C(=O)O 2356509051 ACCLBNYEFRAUCK-HXUWFJFHSA-N 336.472 4.160 30 1 EIEF CC[C@]1(C)CC[C@@H]2C(=C(O)C(=O)[C@@H]3C(C)(C)CCC[C@@]23C(=O)O)C1 2356862533 VBVVURYNDOGSMT-SFNSOECISA-N 334.456 4.495 30 1 EIEF CCCCCNC(=O)NCCCCC#CCCCCCCC(=O)O 43059198 CFQZBGUYWSZYQK-UHFFFAOYSA-N 338.492 4.075 30 1 EIEF in-vivo C#C[C@@]1(C2CCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351986 IBQCWVYOIFHEOQ-CTNGQTDRSA-N 336.362 4.062 30 1 EIEF COC(=O)c1c(C)cc(C#Cc2cc(Cl)ccc2OC)cc1Cl 587903238 AVJUDZLDPSSUKE-UHFFFAOYSA-N 349.213 4.497 30 1 EIEF C=CCC(C)(C)c1nc2ccc(I)cc2[nH]1 587954444 VJMMXAUHHVULHI-UHFFFAOYSA-N 326.181 4.021 30 1 EIEF CC(C)=C[C@H](O)CC(C)=CCCC(C)=CCC[C@]12CC(=O)O[C@@H]1O2 2356621250 SWUAXGSRSQMBTG-SXLOBPIMSA-N 334.456 4.199 30 1 EIEF C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@@H]1CCOC1=O 26577831 TUWQIUSCTGTJKO-COPBIKPMSA-N 348.483 4.282 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C(=O)O)CC/C=C(\C)CC[C@@H]12 34073424 SORYERHBQFTRIK-AQJYKDKHSA-N 330.424 4.342 30 1 EIEF in-vitro O=C(O)CCCC#CC#CCCCC/C=C/C#C/C=C/Br 38894476 ILLQTNBLZVKTRJ-YAMIPUGFSA-N 347.252 4.277 30 1 EIEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCCC2)c(C)c1 72103031 HGZXENSHPUVQTG-UZYVYHOESA-N 325.412 4.031 30 1 EIEF O=C1CCCC2=C1[C@H](c1c[nH]c3ccccc13)c1cccc(O)c1O2 299839504 SISKNQWUVDFXBC-IBGZPJMESA-N 331.371 4.405 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(O)c1Br 587901507 GACCFFGFQWAKCA-UHFFFAOYSA-N 337.600 4.217 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)c(O)cn2C(C)=O 587909380 VCEPLWILKSOJCO-UHFFFAOYSA-N 339.778 4.069 30 1 EIEF CCCCC[C@@H](O)CC=C1C(=O)C=C[C@H]1CC=CCCCC(=O)O 2356339677 TUXFWOHFPFBNEJ-IAGOWNOFSA-N 334.456 4.200 30 1 EIEF CCO[C@H]1CCCc2oc(-c3ccc(OC)cc3)c(C#CCCO)c21 95570662 FBSQCILIDURWEA-SFHVURJKSA-N 340.419 4.103 30 3 EIEF COc1cc(/C=C2\CCC/C(=C\c3ccc(O)cc3)C2=O)ccc1O 45497735 KKJWBHNEOMWQAP-MAEUFBSDSA-N 336.387 4.326 30 1 EIEF Cc1nc2c(OCc3cccc(C(F)(F)F)c3)cccn2c1CC#N 84757294 ZYUISVOPBQMUBH-UHFFFAOYSA-N 345.324 4.307 30 1 EIEF CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCC[C@H]1N2C 95576016 CMQGYBSTIHAZAK-IBGZPJMESA-N 345.487 4.117 30 1 EIEF CCCCCCC[C@@]1(C(=O)O)CC(=O)c2ccc(O)c(CCC)c2O1 587492778 YMYYPSBBAXMPAC-FQEVSTJZSA-N 348.439 4.494 30 1 EIEF CCCCCCCCCCNc1nc(C)cc(NCCN(C)C)n1 1772647305 XFNAQRZNYQHTAK-UHFFFAOYSA-N 335.540 4.311 30 1 EIEF CC1=C(O)[C@@](C)(Cc2ccc(C(=O)c3ccccc3)cc2)SC1=O 101146081 UFODZZQNTKUHLF-HXUWFJFHSA-N 338.428 4.324 30 1 EIEF CCOC(=O)/C=C/C12c3ccccc3C(C[C@@H]1C#N)c1ccccc12 103228124 NOQBJUOFZIEYDQ-WOQYDDETSA-N 329.399 4.081 30 1 EIEF Cc1oc(C(=O)O)cc1COc1ccc(-c2ccc(C#N)cc2)cc1 140213482 VUABMARFQLVILH-UHFFFAOYSA-N 333.343 4.404 30 1 EIEF CC1=NC(C)=C(C(=O)OC(C)(C)C)[C@@H](c2ccc(F)cc2F)[C@H]1C#N 169724011 OLYLABNIOGGYCQ-YOEHRIQHSA-N 346.377 4.278 30 1 EIEF N#Cc1cc(Cl)c2[nH]c(-c3cnc4c(F)cccc4c3N)nc2c1 587176906 VUBJAIPCBVHHNA-UHFFFAOYSA-N 337.745 4.024 30 1 EIEF Cc1ccc(/N=C/[C@H](C(=O)c2cccs2)C(=O)C(F)(F)F)cc1 169693929 BNCAGORCZPTMKK-IDTCLIEOSA-N 339.338 4.389 30 1 EIEF COC(=O)/C=C(/C)CC[C@@H]1[C@@H](C=O)CC[C@@H]2C(C)(C)C(=O)CC[C@]21C 238746378 DACGUBQMNPEIQM-SACCDRSJSA-N 348.483 4.123 30 1 EIEF C/C(=N/N=C1/SCC(=O)N1Cc1ccccc1)C1CCCCC1 299820843 IXNGKNOCXTYKMT-COVIGOSBSA-N 329.469 4.074 30 1 EIEF Cc1[nH]c2ccccc2c1C(=O)C(=O)c1coc2cc(C#N)ccc12 587278369 GCLMPRIVASLYAB-UHFFFAOYSA-N 328.327 4.160 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc2nc(C)[nH]c2c(F)c1F 587917257 DKXAWDVTBHNAHE-UHFFFAOYSA-N 332.737 4.211 30 1 EIEF C=CCc1cc(/C=C/C(=O)c2ccc(OCC)cc2)c(OC)cc1O 1857582847 IILOMBJDMHAHSI-FMIVXFBMSA-N 338.403 4.424 30 1 EIEF CCCCC[C@H](O)[C@H]1O[C@H]1C=CCC=CCC=CCCCC(=O)O 2356782923 KNJWDUHQLSDUOA-CMKODMSKSA-N 336.472 4.399 30 1 EIEF COc1cccc(/C=C/c2c(C#N)c(=O)oc3ccc(Cl)cc23)c1 71315999 KWSBQPFJXOXJDP-FNORWQNLSA-N 337.762 4.497 30 1 EIEF C=C1CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C=C(NC)C1=O 102053774 XPUIUJFWMLQCPG-YWASFDNLSA-N 341.495 4.357 30 1 EIEF C=CCc1cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)ccc1O 587490164 QVFYKPXHUFPQKK-HXUWFJFHSA-N 338.403 4.485 30 1 EIEF CC(C)(S)C[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610438 CFTRMPJZHKTNTC-KXBFYZLASA-N 344.432 4.211 30 1 EIEF CCCCC[C@@H]1O[C@H]1C=C[C@H](O)CCCCCCCC(=O)OC 2356320087 FDTOYUCBNJBGLQ-SQNIBIBYSA-N 326.477 4.155 30 1 EIEF CC[C@H](c1ccc(/C=C/C(=O)NO)cc1)c1nc2ccccc2n1CC 29133382 WZOTYEMFEIKMDJ-GWKQRERASA-N 349.434 4.117 30 1 EIEF Cc1cccc(/C=N/c2nnc(Cn3c(C)nc4ccccc43)s2)c1 43012901 VKRMIDMYLNQQIN-RGVLZGJSSA-N 347.447 4.304 30 1 EIEF Cc1cc(Br)c(-c2nc3cccc(C#N)c3[nH]2)cc1F 587137700 GZGLSMOXPIAPIV-UHFFFAOYSA-N 330.160 4.312 30 1 EIEF N#Cc1cc(Br)c2[nH]c(-c3cc(S)ccc3F)nc2c1 587141914 ZEJJYBGMXBRYBJ-UHFFFAOYSA-N 348.200 4.292 30 1 EIEF CC[C@]1([C@@H](C)C#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332826 DRGDNACXJQDMLW-GCKAQTDUSA-N 339.366 4.199 30 1 EIEF C#Cc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587817253 AXGLVRYOGLWNDW-ADLMAVQZSA-N 344.227 4.193 30 1 EIEF COC(=O)/C=C/c1ccc(C#Cc2cc(Cl)ccc2OC)c(F)c1 587916126 CSFGUTKGRKQHCJ-ONNFQVAWSA-N 344.769 4.074 30 1 EIEF CCCCCCCC=CC#CC#CCCCC(=O)O[C@H](C)C(=O)O 2356843325 NKTHMPLLGGEKLR-GOSISDBHSA-N 332.440 4.097 30 1 EIEF CCOC(=O)C(C)(C)Oc1ccc(/C=C/C(=O)c2ccccc2)cc1 71334707 HACNLGLTECVSEL-NTCAYCPXSA-N 338.403 4.303 30 1 EIEF CN1[C@H]2CC[C@@H]1C[C@@H](O[C@H](c1ccccc1)c1ccc(C#N)cc1)C2 100834433 KTKDQJBJFJGYTJ-CIAFKFPVSA-N 332.447 4.289 30 1 EIEF C=C1C=C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(=C\C(=O)OC)CO 238744612 NYSANASQZRWHDH-PNXKIQGHSA-N 332.484 4.433 30 1 EIEF C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)/C(C)=C/C)[C@@H]2C1 238777508 XZOUGSIJROFAMB-DNWBUVRSSA-N 346.467 4.368 30 1 EIEF CCCCCCCC(=O)NCCCc1nc2cc(OC)c(F)cc2[nH]1 587228811 YUAHXWDZICIBMS-UHFFFAOYSA-N 349.450 4.120 30 1 EIEF C#Cc1ccccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587819279 LOWHKFVSDOGMOY-ZMZPIMSZSA-N 344.227 4.193 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccccc1C1(C(=O)O)CCC1 587901655 MEYQWFQGIADZQG-UHFFFAOYSA-N 340.806 4.255 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CCCN2C(C)=O 587908786 JDQAABOCXGBDND-UHFFFAOYSA-N 339.822 4.048 30 1 EIEF CCCNCc1c(F)cccc1C#Cc1cc(Cl)ccc1OC 587915274 NHMHJGVUVQXTJY-UHFFFAOYSA-N 331.818 4.387 30 1 EIEF CCc1cc2c3ccccc3n(C(C)C)c2c2c1C(=O)[C@@H]1O[C@H]1C2=O 1857565562 GPXYNEVULMFOGI-SFTDATJTSA-N 333.387 4.084 30 1 EIEF COc1ccc(Cl)cc1-c1nc(/C=N/c2cc(C)ccn2)c(O)o1 6547708 MUWXZUWWEHASSM-AWQFTUOYSA-N 343.770 4.163 30 1 EIEF N#C[C@@]12CCCC[C@H]1C[C@H]1CCCC[C@@]1(C#N)N2Cc1ccccn1 13116338 CBZQHICWBVVOJL-YHELAOLJSA-N 334.467 4.192 30 1 EIEF C=C1C[C@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H](OC(C)=O)CC[C@H]32)OC1=O 28008407 BCTSWJAYGBGUMQ-PZVKIFLGSA-N 346.467 4.032 30 1 EIEF COc1ccc2oc(=O)sc2c1C(=O)/C=C/c1ccccc1Cl 28712332 NYRZSFDZANSBQH-VOTSOKGWSA-N 346.791 4.413 30 1 EIEF O=C1CCCC2=C1[C@H](c1ccc(F)cc1Cl)N=C(c1ccco1)N2 45349862 HDWOFEFBCKXTKM-KRWDZBQOSA-N 344.773 4.170 30 1 EIEF Nc1oc2ccccc2c(=O)c1/C=N/Nc1cc(Cl)ccc1Cl 103222264 WIIYIQPTRMEIQR-DNTJNYDQSA-N 348.189 4.128 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(\C(=O)OC)CC/C=C(\C)CC[C@@H]12 169303592 APOQWKMQOYCBGK-GFOCQOKTSA-N 344.451 4.430 30 1 EIEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1 261125003 KAVBXXNJZQGZIT-CZSUYELMSA-N 340.463 4.060 30 1 EIEF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C[C@]23O[C@@H]2CC[C@H](C)[C@@]13C 2356503983 BAHLYRYDRNWKKI-KZNFINKQSA-N 330.424 4.268 30 1 EIEF O=C1Nc2ccc(Cl)c(Cl)c2[C@](C#CC2CC2)(C(F)(F)F)N1 6525005 IGRGVFGQNLLJJK-CYBMUJFWSA-N 349.139 4.300 30 1 EIEF Fc1ccccc1/C=N/Nc1ncnc2sc3c(c12)CCCC3 49069122 VKYFTQOTVNKSCU-ZVBGSRNCSA-N 326.400 4.155 30 1 EIEF N#Cc1c(-c2ccccc2OC(F)(F)F)[nH]c2c(C(=O)O)cccc12 587637734 OXLIWWIFVHQMIK-UHFFFAOYSA-N 346.264 4.303 30 1 EIEF C=CCn1cccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587752067 BKWGVBQFYUIBQZ-PIGZYNQJSA-N 349.247 4.199 30 1 EIEF C/C=C\C(=O)Nc1ccccc1C#Cc1cc(Cl)ccc1OC 587902806 PVVUVBZXIRYOCV-UTCJRWHESA-N 325.795 4.263 30 1 EIEF C#C[C@]1(CCc2ccccc2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962570966 OFINWHFMMDROAN-SBUREZEXSA-N 349.474 4.042 30 1 EIEF O=C(CS)NCCCCCn1ccc2cc(Cl)c(Cl)cc21 1772639735 MHKHGVSRGWQPII-UHFFFAOYSA-N 345.295 4.164 30 1 EIEF COC(=O)C1=CCC[C@]2(C)O[C@@H]2CCC(C)=CC=C(C(C)(C)O)CC1 2356442890 TWKHWRBBRVHNDN-NQIIRXRSSA-N 348.483 4.241 30 1 EIEF COc1ccc(/C=C/C=C2C(=O)CC(c3ccccc3)CC2=O)cc1 169322426 WXCNDUKJQLFXRN-CCTOTWPISA-N 332.399 4.351 30 1 EIEF C#Cc1cccc(Nc2ncnc3sc(Br)cc23)c1 299859478 HZRJJOQMJFPVPP-UHFFFAOYSA-N 330.210 4.179 30 1 EIEF N#Cc1cc(F)ccc1-c1nc2c(F)c(Br)ccc2[nH]1 587158931 SWIPKDWVYOBNSO-UHFFFAOYSA-N 334.123 4.142 30 1 EIEF COc1cc(C(=O)/C(C)=C/c2c[nH]c3cc(F)ccc23)cc(OC)n1 1857593291 VMACFAMPJNGMJA-IZZDOVSWSA-N 340.354 4.005 30 1 EIEF Cc1cc(C)c(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c1 3152020 AAEMWUGQPFJYQZ-UHFFFAOYSA-N 331.231 4.383 30 1 EIEF biogenic O/N=C1\C[C@@H](c2ccco2)N[C@@H](c2ccco2)[C@@H]1Cc1ccccc1 28711829 JKLQFUVSERRALE-ZTKSOCSDSA-N 336.391 4.337 30 1 EIEF C=C(CC)c1ccc2c(c1)sc(=O)n2CCCN1CCCCC1 96142561 YZSUDWVJOGNPNW-UHFFFAOYSA-N 330.497 4.362 30 1 EIEF CC(=O)NC(C)(C)c1ccc(C#Cc2ccc(OC3CCC3)cc2)cc1 113412201 STBRCGFEUHSOBJ-UHFFFAOYSA-N 347.458 4.389 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(C#N)c2)N1 587732438 LPQOYBFDZVCVIH-BTDLBPIBSA-N 345.215 4.083 30 1 EIEF C=C(C)O[C@@H]1C[C@@]2(C)OC(C)(C)[C@H]1C[C@@H]1[C@H](C)C[C@H](OC(C)=O)[C@@H]12 2356771229 SKURGYLNNGVEJH-LXGRLVLPSA-N 336.472 4.087 30 1 EIEF COc1cccc2sc3cc(C#Cc4ccccn4)ccc3c(=O)c12 61969062 AZAAEUCFJMXONZ-UHFFFAOYSA-N 343.407 4.218 30 3 EIEF N#Cc1c(-c2cccnc2)n[nH]c1Nc1ccc(C(F)(F)F)cc1 13781041 PCMPOOMRFBHMHS-UHFFFAOYSA-N 329.285 4.106 30 1 EIEF C=C(/C=C/C(=O)Nc1ccc(N)cc1)C[C@]1(C)Cc2ccccc2C1=O 40576019 BKGCPRVFMYQBRH-JNKLARPZSA-N 346.430 4.155 30 1 EIEF CCC(Nc1ccc(O)cc1)=C1C(=O)CC(c2ccccc2)CC1=O 169343849 XBZOZFDDHMBGHV-UHFFFAOYSA-N 335.403 4.184 30 1 EIEF CO/C1=C\C(=O)CCc2ccc(O)c(c2)-c2cc(ccc2OC)CC1 238775114 FOOHEWLBIPASOP-LGMDPLHJSA-N 338.403 4.046 30 1 EIEF Cc1cc(Cl)ccc1C#Cc1nc2cncc(Br)c2[nH]1 587067100 NODNMTAITAJGPX-UHFFFAOYSA-N 346.615 4.082 30 1 EIEF COc1ccc(C#N)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587502007 DJYZTDRAEGVHRL-HXUWFJFHSA-N 333.387 4.152 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(Cl)ncc([N+](=O)[O-])c1C 587903657 WMIHKQSXEAANEL-UHFFFAOYSA-N 337.162 4.013 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)cc1CO 587914003 SEPRQHVEJGBQDL-UHFFFAOYSA-N 340.728 4.260 30 1 EIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)/C(C)=C/CC)C(=C)[C@@H]3C[C@H]12 1857765510 NDWGXDYHFBZONB-UAVAVSKWSA-N 344.451 4.119 30 1 EIEF CCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@H](C)NC(C)=O 2356313523 GWMWIAXHNWIPCV-IHPCNDPISA-N 343.552 4.324 30 1 EIEF COC(=O)C1=CCC[C@@]2(C)OC(=CC2=O)C(C)=CC=C(C(C)C)CC1 2356790398 FNBVEADBGLCRBQ-OAQYLSRUSA-N 344.451 4.430 30 1 EIEF CCCCCC(=O)C1=C[C@@H]2c3c(ccc(O)c3C=O)C[C@H]2C(C)(C)O1 13373581 URYRLKHCHORXCD-GOEBONIOSA-N 342.435 4.303 30 1 EIEF biogenic C=C[C@@](C)(O)CC/C=C(/CCC=C(C)C)COC(=O)CC(C)(C)O 15213685 AKCWKACKPGSALW-MJLBXUHQSA-N 338.488 4.081 30 1 EIEF CCSc1nc([C@H](C#N)c2cccc3ccccc23)c(CC)c(=O)[nH]1 40584658 YUKNRYCHYONNDA-QGZVFWFLSA-N 349.459 4.253 30 1 EIEF CCCCCCCC/N=C(\S)N1CCc2c(ccc(O)c2O)C1 43780776 HRFHZRGFBNAFJK-UHFFFAOYSA-N 336.501 4.102 30 1 EIEF CCCCCCCN[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 169326359 XUYZMLPPVAFQDW-PFEAFKMNSA-N 337.504 4.294 30 1 EIEF C[C@]12C=CC(=O)C=C1C=C[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]21CCC(=O)O1 253634937 WSCJRPPRHYHIFU-HCWGXPEJSA-N 338.447 4.146 30 1 EIEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@@]21CCC(=O)O1 253637103 CXXAIOQMCGJVHT-HJRPSSTNSA-N 328.452 4.204 30 1 EIEF CCCCOc1ccc(-c2nc(C=Nc3nccs3)c(O)o2)cc1 261160459 QSXVMWZJGVDGJR-UHFFFAOYSA-N 343.408 4.433 30 1 EIEF aggregator COc1cc(/C=C/C(=O)CCCCc2ccc(O)cc2)ccc1O 299837862 SDPNJVJBLXHSPW-XYOKQWHBSA-N 326.392 4.102 30 1 EIEF N#Cc1cc2nc([C@@H]3Cc4cc(F)ccc4O3)[nH]c2cc1C(F)(F)F 587173926 KYSRSRYIBITEOP-HNNXBMFYSA-N 347.271 4.269 30 1 EIEF C=CC[C@@H](C(=O)OCC)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587525611 QJYFMHTZSVZXIL-UWJYYQICSA-N 342.435 4.045 30 1 EIEF COc1ccc(Cl)cc1C#CCc1ccc(/C=C/C(=O)O)cc1 587899045 XUXQMMOKANNGRX-FMIVXFBMSA-N 326.779 4.041 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccoc1C(=O)C(F)(F)F 587913119 XGTHZZXKJLCMKD-UHFFFAOYSA-N 328.673 4.086 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1CNC(C)C 587914437 ALQZOWYETUJMHM-UHFFFAOYSA-N 331.818 4.386 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc2sc(CO)cc12 587920933 PDIYULJLJWSWES-UHFFFAOYSA-N 328.820 4.455 30 1 EIEF C=CCCCCCCCCCC[C@@H](C[C@@H](O)CCO)OC(C)=O 2356584379 CLHNFVPWIBAYQN-OALUTQOASA-N 328.493 4.139 30 1 EIEF CNC1=CC(=O)C2=C(C1=O)[C@]13CCC=C(C)[C@]1(C)CC[C@H](C)[C@]3(C)C2 2356837361 LJODDOLGVGFGIW-LBPSXOOBSA-N 339.479 4.111 30 1 EIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)O)O2 15164994 JVIYPGBZCHMRSE-FRYIKTPZSA-N 334.456 4.131 30 1 EIEF C[S@@](=O)c1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N 38147740 CTOMJEIBBNGGHQ-QHCPKHFHSA-N 347.461 4.020 30 1 EIEF N#Cc1cc(C(=O)c2ccccc2)n2c1ccc1c([N+](=O)[O-])cccc12 40954297 VEBIFHGQXFJTLD-UHFFFAOYSA-N 341.326 4.103 30 1 EIEF C=CC[C@@H](O)c1nnc(Nc2cc(C(F)(F)F)ccc2F)s1 82078249 IKPJUJLZGDZJEW-SNVBAGLBSA-N 333.310 4.049 30 1 EIEF CCCC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCC)cc2)cc1 113239106 MBGZJKLSSWXHMM-SFHVURJKSA-N 349.474 4.332 30 1 EIEF O=C1C(=Cc2cccc([N+](=O)[O-])c2)CCCC1=C1SCCS1 2356862695 FTQMSRHUXDPIRI-UHFFFAOYSA-N 333.434 4.423 30 1 EIEF C#Cc1cc(C)c(Oc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1 26376221 UVLCRYKMXKWIHV-UHFFFAOYSA-N 340.386 4.482 30 1 EIEF CCCCC[C@@H](O)C/C=C1\C(=O)C=C[C@H]1C/C=C/CCCC(=O)O 35050930 TUXFWOHFPFBNEJ-NZDZSUIFSA-N 334.456 4.200 30 1 EIEF C=C[C@H](OC(=O)NC(C)(C)C)c1ccc(OC(=O)NC(C)(C)C)cc1 49069641 KTMGVDNVHYLLMH-HNNXBMFYSA-N 348.443 4.325 30 1 EIEF O=C(O)CCc1ccc(C#Cc2cc(F)ccc2C(F)F)cc1F 96270394 NTIPATIJADYXAU-UHFFFAOYSA-N 336.284 4.319 30 1 EIEF C[C@@H]1[C@H](c2ccccc2)O[P@@](=O)(O[C@H](C#N)c2ccccc2)N1C 299814044 GYRYPIPDIMXQEW-NMSKDSPKSA-N 342.335 4.468 30 1 EIEF C#CCC1(c2nc3cc(C(=O)OC)cc(Cl)c3[nH]2)CCCCC1 586877537 CMHOZKXFTPWHKM-UHFFFAOYSA-N 330.815 4.228 30 1 EIEF N#Cc1ccc2c(C(=O)c3cscc3Br)coc2c1 587278961 CBZVZSVCOVPNRH-UHFFFAOYSA-N 332.178 4.359 30 1 EIEF CC(C)=C1C[C@]2(C)[C@H](C)C[C@H](OC(=O)C=CCS)C[C@@H]2CC1=O 2356477368 UJGGTPOZNYWRBS-BKEDOTJMSA-N 336.497 4.136 30 1 EIEF CC(C)=C[C@H](O)CC(C)=CCCC(C)=CCC[C@@]12CC(=O)O[C@@H]1O2 2356621248 SWUAXGSRSQMBTG-DFQSSKMNSA-N 334.456 4.199 30 1 EIEF O=C1C(=Cc2ccc3c(c2)OCO3)CCC1=C1SCCCS1 2356856770 SDHRKXQIXCZSSB-UHFFFAOYSA-N 332.446 4.243 30 1 EIEF CO/N=C/[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@H]2CC[C@@H]1N2C 6482040 NRLIFEGHTNUYFL-FEDRLPJASA-N 327.255 4.192 30 1 EIEF investigational C=CCn1c(-c2cc(-c3ccc(F)cc3F)ccc2O)n[nH]c1=S 28712828 TVGZATDQIDYVQL-UHFFFAOYSA-N 345.374 4.444 30 1 EIEF CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(C#N)cc3)c2O)O1 95592891 PLCVIVAGDYHVGT-VQHVLOKHSA-N 331.371 4.344 30 1 EIEF C=C(C)[C@@H]1Oc2c(OC)cc(C(C)=O)cc2[C@H]1OC(=O)CC/C=C\C 238734021 LMMRLYBIZFYULK-DDRDIHNTSA-N 344.407 4.176 30 1 EIEF CCCNc1c(N)cc(C#N)cc1C#Cc1cc(Cl)ccc1OC 587899396 CMYDOPQUCLWDFX-UHFFFAOYSA-N 339.826 4.024 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(C(=O)CC#N)c2c1 587907723 SPCLEASMZVNGSF-UHFFFAOYSA-N 348.789 4.326 30 1 EIEF Cc1ccc(C(=O)/C=C/c2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1 587966129 SCMIJXCWNWAQKN-VOTSOKGWSA-N 334.272 4.324 30 1 EIEF O=C(/C=C/c1cccnc1)c1ccn2cc(-c3ccccc3)ncc12 1857604267 ARTOYYSOPRDAPG-CMDGGOBGSA-N 325.371 4.292 30 1 EIEF CCN(CC)c1ccc(N/C=C2\C=C(Br)C=CC2=O)cc1 104027551 YBRVAAUAPPEDME-OUKQBFOZSA-N 347.256 4.246 30 3 EIEF CC1=CC(=O)c2c(/C=N/CCC(C)C)c(O)c(O)c(C(C)C)c2C1=O 15263082 UYIGQGYXLRGUGA-ZVBGSRNCSA-N 343.423 4.012 30 1 EIEF endogenous,in-man CCC(=O)C(CCCCCCOc1ccc(C#N)cc1)C(=O)CC 39214253 DRKXZFPBWQKVGC-UHFFFAOYSA-N 329.440 4.462 30 1 EIEF COc1cc(OC)c(C(=O)/C=C/c2ccccc2Cl)cc1OC 72107558 JGPDNCUXKQFKNG-CMDGGOBGSA-N 332.783 4.262 30 1 EIEF C=C[C@@](C)(O)CC[C@@]1(C)C2=C([C@H](OC)[C@H](O)[C@H]1C)C(C)(C)CCC2 96932713 MOSBXEUBWDRPSK-MGMMFMINSA-N 336.516 4.242 30 1 EIEF O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1Cl 116758953 OZJAQAZWUMBBRA-BQYBEJQRSA-N 342.778 4.006 30 1 EIEF COc1cc(OC)c(C(=O)C=Cc2ccccc2)cc1Br 2356306798 SDBNGWXFIOIPRL-UHFFFAOYSA-N 347.208 4.362 30 1 EIEF C=CCCCCCCCC[C@@H]1C[C@@H](C[C@H](COC)OC)C(=O)O1 2356337868 FTGCKUMDSDOOLW-RCCFBDPRSA-N 326.477 4.276 30 1 EIEF C=C1CC[C@@H](C)[C@@](C)(CCC2=CCOC2=O)C/C=C\C=C\1C(=O)O 100268090 ONFWNHLCKGVKGW-KTYXZCNJSA-N 330.424 4.200 30 1 EIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1occc1C)CC2=O 587469930 QFNHZBDGGQJRQQ-IBGZPJMESA-N 325.364 4.021 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](CC(C)(C)C#N)N1 587732361 LJKJDCVNBSGNPP-OTYXRUKQSA-N 325.225 4.103 30 1 EIEF CC[C@@H](CN)Cc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904751 VZEZPCTXKGMTHP-OAHLLOKOSA-N 327.855 4.276 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(NC(=O)C2CC2)c1 587905092 KQTSOSVAKXYWHR-UHFFFAOYSA-N 325.795 4.097 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(CNC2CC2)c1F 587916548 MHUMXZUYNPFQTK-UHFFFAOYSA-N 329.802 4.140 30 1 EIEF C=C[C@](C)(O)CC[C@]1(C)C2=C([C@H](OC)[C@@H](O)[C@H]1C)C(C)(C)CCC2 2356730500 MOSBXEUBWDRPSK-WFUUAIFHSA-N 336.516 4.242 30 1 EIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C[C@H]1C(=O)C=C(OC)[C@@H]1O 2356794018 KWKDXTROJVIQQK-MJSFPTQISA-N 332.484 4.265 30 1 EIEF O=C1C=C(/N=C\c2ccc(Cl)cc2Cl)c2ccccc2C1=O 103180859 JAZMUFGPUHIKOU-UKWGHVSLSA-N 330.170 4.219 30 1 EIEF COc1cc2c3c(c1)O[C@](C[C@@H](C)C#N)(c1cccc(C)c1)[C@@H](C2)C3=O 587426561 DDJOJCQHSMREMS-JVJLVOBOSA-N 347.414 4.196 30 1 EIEF COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1Cl 587903899 UNLXHTBZEDUBQJ-UHFFFAOYSA-N 335.186 4.188 30 1 EIEF Cc1ccc(C(=O)/C=C\c2nc3cc(Cl)nc(Cl)c3[nH]2)cc1 587967521 OLNWQOKCEKHHMO-SREVYHEPSA-N 332.190 4.469 30 1 EIEF C=C(C)[C@](O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F 28954201 ZLJFCCRAZOCYJH-NSHDSACASA-N 325.117 4.196 30 1 EIEF COc1cc(/C(=C\c2ccc(C)cc2)C(C)=O)cc(OC)c1OC 71329845 BRKHXUKTHPDVSV-YVLHZVERSA-N 326.392 4.150 30 1 EIEF O=C(O/N=C/c1cc2ccccc2nc1Cl)c1ccccc1F 73158701 YQWAXTQTXZHJMX-KEBDBYFISA-N 328.730 4.218 30 1 EIEF C=C1[C@@H]2CC[C@H]3[C@]4(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]4CC[C@]3(C2)[C@@H]1O 85957561 UAYGITHHHFRXGB-XXWNAYEUSA-N 346.511 4.488 30 1 EIEF C[C@]12CC[C@@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC1CC1 253837428 AXYMUXKMWNDOHO-ONILUKJNSA-N 342.479 4.245 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@](C[C@H](C)C#N)(c1cccc(F)c1)O2 587383416 BJIJQJPOCWPOQY-RNODOKPDSA-N 338.382 4.127 30 1 EIEF C=C1[C@H]2COC(=O)C(=CC)[C@@H]2C(C(C)C)=C[C@H]1OC(=O)C=C(C)CC 2356514336 DGIQURYKMOLFSK-QWFCFKBJSA-N 344.451 4.142 30 1 EIEF CC=C(C)C(=O)OC1=C(C)C(=O)C(O)=C([C@H](C)CCC=C(C)C)C1=O 2356679756 FQYUJVNWZSUXNR-CYBMUJFWSA-N 346.423 4.116 30 1 EIEF COc1ccc2[nH]cc(/C=C3\CN(Cc4ccccc4)CCC3=O)c2c1 13470149 AICOROYUBQVFMY-WOJGMQOQSA-N 346.430 4.035 30 1 EIEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCC1=CC(=O)OC1 14486533 MHAKMDGRIRPMBD-IDPBPBMLSA-N 346.467 4.202 30 1 EIEF biogenic CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCC[C@@H]1N2C 95576015 CMQGYBSTIHAZAK-LJQANCHMSA-N 345.487 4.117 30 1 EIEF Cc1ccc(Nc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1 95591058 XQEDBUBHHQOQCA-UHFFFAOYSA-N 336.782 4.014 30 1 EIEF CCCCCCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 146361123 WWFWXCONORSQAA-UHFFFAOYSA-N 329.488 4.327 30 1 EIEF CCCC[C@H](O)/C=C/C1=C(C/C=C\CCCCC(=O)O)C(=O)CC1 238732969 IROXPWJOFNFEAI-QUYMILOTSA-N 334.456 4.345 30 1 EIEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3O 238772209 DVQAFABFSBJZIB-JASYKLOUSA-N 346.511 4.489 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](C#N)c1ccccc1Cl)O2 587379105 SPQNIJPCHNFLLY-AUUYWEPGSA-N 340.810 4.262 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc([N+](=O)[O-])c1O 587900470 PPGBAESJIPHYPL-UHFFFAOYSA-N 338.146 4.016 30 1 EIEF C[C@@]1(CCCC#N)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962629342 JSBIVDCDWRKCJK-FYYLOGMGSA-N 345.490 4.343 30 1 EIEF CCCCCCCCCC(=O)CC(=O)CCN[C@@H]1CCCCC1=O 1857572283 BXMWPQRNYZFAGG-LJQANCHMSA-N 337.504 4.147 30 1 EIEF CC1(C)C(=O)C=C[C@]2(C)[C@]3(C)c4[nH]c5ccccc5c4C[C@H]3CC[C@]12O 2356635205 WLBPCNCJVFINNT-NCEZUQNJSA-N 349.474 4.294 30 1 EIEF C=CCN1C(=O)/C(=C/c2ccc(Cl)cc2)N=C1SC/C=C/C 6004094 JKUMZQSHTZCZKL-ALFMNPPXSA-N 332.856 4.374 30 1 EIEF CCOc1ccc(CC(=N)C2=C(O)CC(C)(C)CC2=O)cc1OCC 13496352 JKHPGEUGYGOJKT-UHFFFAOYSA-N 345.439 4.247 30 1 EIEF COc1ccc(-c2cs/c(=N\N=C3\C=CC(C)(C)CC3)[nH]2)cc1 96923750 NCYBZRJACGEUIQ-ZHZULCJRSA-N 327.453 4.385 30 1 EIEF CO/N=C(\c1ccon1)c1ccccc1COc1ccc(C)c(C)c1 103281175 JDXUUFONPCGUAJ-XDOYNYLZSA-N 336.391 4.269 30 1 EIEF N#Cc1ccc2c(c1)OC=C[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587503860 IZJDTWRLUMUUHD-QFIPXVFZSA-N 343.382 4.204 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(OC)c(CN=O)c(OC)c1 587903352 CWNVVXPREUBNLN-UHFFFAOYSA-N 345.782 4.032 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(C)(C)CC(=O)N2 587909334 SUNNFHJSXQFXGV-UHFFFAOYSA-N 339.822 4.368 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc2c1OC[C@@H](C)CO2 587911589 WJTURSGCKXUZHC-ZDUSSCGKSA-N 328.795 4.156 30 1 EIEF Cc1ccc(C(=O)/C=C\c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1 587965056 GOUFNQKETDDVOW-SREVYHEPSA-N 342.301 4.089 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cc(C)n1 587914045 UQMJUEISFLRNQN-UHFFFAOYSA-N 325.717 4.471 30 1 EIEF CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc(C)cc1 1779566542 GDNSECDLHDQDAD-UHFFFAOYSA-N 337.398 4.316 30 1 EIEF CC(C)=CC(=O)CC(C)=CCCC(C)=CCC[C@@H]1C(=O)O[C@@H]2O[C@@H]21 2356539398 NCGFJWTYZKCTJK-NSHGMRRFSA-N 332.440 4.263 30 1 EIEF C[C@]1([C@@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)CO1 2356719027 MXNIOJVTFHRXCI-NIQIXRAFSA-N 344.495 4.182 30 1 EIEF COc1cccc(C#Cc2nc(C)cn3cc(C(F)(F)F)cc23)c1 29125490 PNRQKKIYKVPVOL-UHFFFAOYSA-N 330.309 4.070 30 1 EIEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12 158274044 HXMMJGIMTCOROX-ILWTVLBZSA-N 330.424 4.039 30 1 EIEF biogenic N#Cc1cccc2nc(-c3cccc(-c4ccccc4CO)c3)[nH]c12 586895051 MUFPQMKYHSEMDO-UHFFFAOYSA-N 325.371 4.261 30 1 EIEF C=CCc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC 587399699 LCTQYNWUTHMPGR-FQEVSTJZSA-N 337.419 4.411 30 1 EIEF CCCc1c(O)ccc2c1O[C@@](C=O)(c1cc(C)cc(C)c1)CC2=O 587491654 YBAQLARMLNNOLR-NRFANRHFSA-N 338.403 4.021 30 1 EIEF O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)c1cc[nH]c1 1772623820 ZIOKBGMKPKPDLT-CMDGGOBGSA-N 340.386 4.159 30 1 EIEF C[C@@]12Cc3cnoc3[C@H]3O[C@]31CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]2(C)O 28015449 BHMGUHGTRPDBAN-DQGCOVQDSA-N 343.467 4.034 30 1 EIEF N#Cc1cc(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)ccc1N 587250394 VMGKCUSTWHRPFZ-UHFFFAOYSA-N 334.326 4.296 30 1 EIEF CC[C@]1([C@@H](C)S)N[C@H](C)Cc2ccc(F)c(Br)c21 587844918 PKZJIADUVVRURW-RFXMVYNHSA-N 332.282 4.046 30 1 EIEF C=CCN1CCCC[C@H]1[C@H]1COC(c2ccccc2)(c2ccccc2)O1 13453507 SVLMIXNVSRCDFU-FCHUYYIVSA-N 349.474 4.344 30 1 EIEF C#CCO[S@](=O)Oc1ccccc1Oc1ccc(C(C)(C)C)cc1 71789424 NGYUQDZWMLKTKY-XMMPIXPASA-N 344.432 4.384 30 1 EIEF O/N=C(/c1ccnc(Oc2ccc(Cl)cc2)c1)N1CCCCC1 72184424 ULCJNYLPBMUXRR-JZJYNLBNSA-N 331.803 4.149 30 1 EIEF CCc1oc([C@H](C)C2=C(C)C(=O)[C@@H](C)[C@H](CC)O2)c(C)c(=O)c1C 85979901 OEORVMFHSLFRIC-VQISRLSMSA-N 332.440 4.211 30 1 EIEF CN(C)C1CSC(C#N)(c2c(Cl)cccc2Cl)SC1 103190057 JRMVKJVJSREYRE-UHFFFAOYSA-N 333.309 4.080 30 1 EIEF Cc1cc(O)c(C(C)C)cc1-c1cc(-c2ccco2)c(C#N)c(=O)[nH]1 103285347 LDDRNVALFOIEKV-UHFFFAOYSA-N 334.375 4.311 30 1 EIEF CCCCCCC/C=C/[C@H]1O[C@@H]2[C@@H](O)C=C3C[C@H](O)C[C@@H]3[C@H]2C=C1C 141670925 SCHUFNFKKZAGMU-IQASZZCNSA-N 346.511 4.305 30 1 EIEF CC(=O)[C@@H](C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2)cc1Cl 169686252 GLZPSOCBZHVODZ-CQSZACIVSA-N 347.201 4.328 30 1 EIEF CC(C)CCn1ccc(N2CCC[C@H](c3ccccc3)C2)c(C#N)c1=O 299830521 XCFFISIRPNUQBM-IBGZPJMESA-N 349.478 4.150 30 1 EIEF CCC[C@@]1(CC#N)N[C@@H](C)Cc2cc(Br)c(F)cc21 587732676 MCXRPAHPEYUWLY-BONVTDFDSA-N 325.225 4.031 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(OC)ccc2c1C(=O)CCC2 587911536 VEYBVKNRPDTKOE-UHFFFAOYSA-N 340.806 4.276 30 1 EIEF S=C(NN=C(c1ccccc1)c1ccccc1)Nc1ccccc1 3140834 OBVOWAVZQIYWEO-UHFFFAOYSA-N 331.444 4.426 30 1 EIEF N#Cc1c(-c2ccc(-c3ccccc3O)cc2)nc2ccncc2c1O 73298502 QTRXLPZDFVMNCI-UHFFFAOYSA-N 339.354 4.247 30 1 EIEF C/C(O)=C1\C(=O)[C@H](CC(C)C)N(CC[C@H](C)C/C=C/C(C)C)C1=O 102805940 VJQVHKGGWLPAML-MLUWETHOSA-N 335.488 4.273 30 1 EIEF CCC(CC)=NNc1nc2ccccc2c(=O)n1Cc1ccccc1 103277227 BHVDSRBBVKKLBW-UHFFFAOYSA-N 334.423 4.033 30 1 EIEF C=C1CCCC(C)(C)[C@@H]2C[C@@](C)([C@@H]3C(=O)OC[C@@H]3CC(=O)OC)C[C@H]12 238743636 IRNOQQTUAGXLEJ-WDNJLBKPSA-N 348.483 4.138 30 1 EIEF COc1ccc(/C=C/C(=O)c2coc3cc(C#N)ccc23)cc1OC 587277904 AQOLACGHOKOURI-QPJJXVBHSA-N 333.343 4.218 30 1 EIEF C#CC1CCC2(CC1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587820293 ZTNNRXYOZJNBJG-DLGFLZQMSA-N 336.248 4.141 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(C(=O)O)cc1Cl 587915680 SLVOBMRLOLFLBJ-UHFFFAOYSA-N 339.149 4.239 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(SC)c(C(=O)O)c1 587919149 HMFYWFKNQKBSTJ-UHFFFAOYSA-N 332.808 4.169 30 1 EIEF CCCCCCCn1cc(F)c(=O)n(CCCCCCC)c1=O 1857576242 PJKRWOCEUQDLOW-UHFFFAOYSA-N 326.456 4.090 30 1 EIEF C=C(C)[C@@H]1CCC(=C)[C@H](C2=C(O)[C@@H](C)CC2=O)[C@@H]1C=C(C)C(=O)OC 2356421518 MSOQVSJVBDMWGJ-SCNOPHJPSA-N 344.451 4.301 30 1 EIEF C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=NNC(N)=S)CC[C@H]12 2356730959 RSUWOSICFQPDCA-LWFIEOFISA-N 345.556 4.384 30 1 EIEF CC(C)=CCC(=O)[C@]1(O)C(O)=C([C@H](C)C(C)C)C(=O)[C@@H]1CC=C(C)C 169369192 GVFHKEUSQBNJLV-XFQAVAEZSA-N 348.483 4.302 30 1 EIEF N#Cc1nc(Cl)cc2nc([C@H]3C[C@@H]3c3cccc(F)c3F)[nH]c12 587151791 IVEZFXRKXBYWRH-BDAKNGLRSA-N 330.725 4.032 30 1 EIEF Fc1cc(Br)cc2[nH]c(C=NOCc3ccccc3)nc12 587189621 CTLFTYBVAMWBNJ-UHFFFAOYSA-N 348.175 4.015 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CS)(C(C)(C)C)N1 587841262 AGBPXFLWMLQTIQ-BJOHPYRUSA-N 346.309 4.294 30 1 EIEF O=C1CCC2=C1[C@@H](c1cccc(Cl)c1)c1cc3c(cc1N2)OCO3 45496320 MOGPKIGVNNEBHJ-SFHVURJKSA-N 339.778 4.243 30 1 EIEF O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)c(Cl)c1 140148756 SKADJJSJNRYPGV-BQYBEJQRSA-N 342.778 4.006 30 1 EIEF N#CCCN(CCC#N)C[C@@H](O)c1cc2ccccc2c2ccccc12 169338164 BKFBMDPNUDVHFX-JOCHJYFZSA-N 343.430 4.156 30 1 EIEF COC1=C2C(C)(C)C(=O)CC[C@]2(C)C2=C(O)C(=O)C(C(C)C)=CC2=C1 238751055 DYOAFKFODJZYHK-OAQYLSRUSA-N 342.435 4.200 30 1 EIEF Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1CC#N 587510373 AHDSMIQICBBGLT-HXUWFJFHSA-N 334.419 4.214 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1NC(C)=O 587900787 SAOWPSOBLFEDOH-UHFFFAOYSA-N 334.202 4.360 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(N2CCCC2=O)c1 587914820 DFWPELAOTKKSOY-UHFFFAOYSA-N 343.785 4.014 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@@H](N)[C@H](C)CS2 587921249 UIJMMBRTJSOBES-BLVKFPJESA-N 343.879 4.490 30 1 EIEF N=C(N)c1ccc(NN=Nc2cccc(C#Cc3ccccc3)c2)cc1 653827660 CUIGPYUUZQLJTG-UHFFFAOYSA-N 339.402 4.481 30 1 EIEF CCCCCCC=CCC[C@@H]1CCCNC(=O)C=CCCC(=O)N1 2356788266 BZNNSVPAQUIGMN-GOSISDBHSA-N 334.504 4.024 30 1 EIEF COc1c(C(=O)/C=C/c2ccc(C)cc2)c(O)c(OC)c2occc12 13560656 SNYLAXGYDVBVTL-CMDGGOBGSA-N 338.359 4.360 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(C=O)c1OC(F)F 587914692 GGHVQJPJIYLORF-UHFFFAOYSA-N 336.721 4.162 30 1 EIEF CCCCCCCCn1cc(C(=O)O)c(=O)c2cc(OC)ccc21 1857565856 ADOZAFZEXJBOSH-UHFFFAOYSA-N 331.412 4.069 30 1 EIEF CCCCCCCCCCCCS(=O)(=O)C[C@H](O)C(F)(F)F 1857578780 FKLZEQNRFPJCOH-AWEZNQCLSA-N 346.455 4.245 30 1 EIEF CCCCCCCC[C@@H]1[C@@H]2C=C[C@@H]3C(C(=O)O)=C[C@H](O)[C@@H]4C[C@@H]1[C@@H]2[C@@H]34 2356570697 SBFRUSBMDXTFNO-KEVSMLNESA-N 344.495 4.423 30 1 EIEF CCCCC[C@H](O)/C=C\[C@@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O 5023922 MYHXHCUNDDAEOZ-SUPNGPBKSA-N 334.456 4.056 30 1 EIEF in-vitro C=C(C)[C@@H]1Cc2c(cc(OC)c(C(=O)/C=C/c3ccccc3)c2O)O1 13409995 VQIKMMPLZDAZMZ-FVNWOWOISA-N 336.387 4.177 30 1 EIEF CO[C@]1(C#CC(C)(c2ccccc2)c2ccccc2)CN2CCC1CC2 29047053 QUEZQOMBHXIFLS-XMMPIXPASA-N 345.486 4.107 30 1 EIEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O 299852325 QKHDLDUUJNERQH-RXDRQJMTSA-N 346.511 4.488 30 1 EIEF N#Cc1cccc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc12 587032265 HEHFRSKYMARUES-UHFFFAOYSA-N 330.416 4.442 30 1 EIEF Cc1c(Br)cnc2[nH]c(-c3cccc([C@H](C)C#N)c3)nc12 587187958 MSLJWBBBKFBDTP-SECBINFHSA-N 341.212 4.323 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cncc(NC(=O)C(C)(C)C)c1 587907603 CTWNNEHNWAUSOK-UHFFFAOYSA-N 342.826 4.128 30 1 EIEF Fc1ccc(/C=N/NC(=S)Nc2cccc3ccccc23)cc1F 653703228 WPCUNJIGVUNFRW-SRZZPIQSSA-N 341.386 4.439 30 1 EIEF CCCCCCCCCCNc1cc(C)nc(NCCN(C)C)n1 1772610830 YTWXKAWNLYIAPW-UHFFFAOYSA-N 335.540 4.311 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(C(=O)OC)[C@@H](O)CC[C@]4(C)[C@@H]2CC[C@H]1C3 2356475589 JMKJPGFSJDTIND-ADDDSGAWSA-N 332.484 4.099 30 1 EIEF C=C1CC[C@]2(NC)[C@H](C)CC[C@@H]3[C@H](C)C[C@H](CC(C)(C)NC=O)[C@@H]1[C@@H]32 2356837772 LMUFBOIZIIIUEV-KLCUJARQSA-N 346.559 4.144 30 1 EIEF CN1C(=O)/C(=C\c2cn(C)c3ccccc23)S/C1=N\c1ccccc1 17072277 ZZHBMQVGDSZTNP-KDWIEBRMSA-N 347.443 4.412 30 1 EIEF CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(Cl)cc2Cl)C[C@H]1C 40872820 RTGOOGMDTMZQQC-RFAUZJTJSA-N 342.222 4.077 30 1 EIEF COc1ccc(C(=O)/C=C/c2cccc(O)c2)c2c1C=CC(C)(C)O2 84714579 QRCGUQOBVQJWRJ-VQHVLOKHSA-N 336.387 4.481 30 1 EIEF CCCCC/C=C\C[C@H]1C(=O)C=C[C@H]1/C=C/[C@@H](O)CCCC(=O)O 169622169 CDKUBBLBBNPSIE-SEIRXARCSA-N 334.456 4.056 30 1 EIEF CCOC(=O)[C@@H](C#N)/C=N/c1ccc2c(c1)c1ccccc1n2CC 169685575 ZCSFFBZXCQGHRG-KOUDTOEKSA-N 333.391 4.220 30 1 EIEF O=C1C=C(Cl)[C@]2(NCCc3cccc(Cl)c32)c2ccccc21 963381142 QDMLVCVTGLNZJJ-GOSISDBHSA-N 330.214 4.048 30 1 EIEF C=C[C@]1(C)C[C@@H]2CC[C@]3(C)[C@](C)(C=O)[C@H](O)CC[C@]3(C)[C@@]2(C)C[C@@H]1O 2356708184 GMOCDNBMZXSBHF-PSUOQOADSA-N 348.527 4.122 30 1 EIEF C[C@@H]1Cc2c(O)c3c(c(O)c2O1)[C@@]1(C)CCCC(C)(C)C1=CC3=O 13300210 DHDRCZWDHAZLEI-SBKAZYGRSA-N 328.408 4.012 30 1 EIEF biogenic C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@H]1CCOC1=O 13780199 TUWQIUSCTGTJKO-YVXJGENVSA-N 348.483 4.282 30 1 EIEF CS/C(C)=N/OC(=O)NCCCCNc1ccc(N=[N+]=[N-])cc1 17213679 SBDWRKGQNVIDSW-YBFXNURJSA-N 336.421 4.243 30 1 EIEF C/C(=N/N=c1/[nH]c(-c2ccc(F)cc2F)cs1)c1cccs1 95574193 KVQJSAJPBLLLAA-OCKHKDLRSA-N 335.404 4.408 30 1 EIEF N#Cc1cccc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c12 587017680 OOUZEHMTECHXOV-UHFFFAOYSA-N 337.795 4.273 30 1 EIEF N#Cc1nc(Cl)cc2nc([C@H]3C[C@H]3c3cccc(F)c3F)[nH]c12 587151793 IVEZFXRKXBYWRH-IUCAKERBSA-N 330.725 4.032 30 1 EIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(C)s1)CC2=O 587493315 FSFDJNOXAZCECS-IBGZPJMESA-N 341.432 4.489 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2C#N)N1 587736243 ZHJZLZGBUAVMBQ-BMLIUANNSA-N 345.215 4.083 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(O)cc(Br)c1 587904243 GGDGNRNUICUSNH-UHFFFAOYSA-N 337.600 4.217 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(C)(C)C(=O)O)cc1 587906217 VBOYMLSDTKYPNZ-UHFFFAOYSA-N 328.795 4.111 30 1 EIEF COc1ccc(Cl)cc1C#CCc1ccc(C#N)cc1OC(F)F 587914908 ISOOAFKCUFEBFO-UHFFFAOYSA-N 347.748 4.416 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@@H](N)[C@@H](C)CS2 587921251 UIJMMBRTJSOBES-BUXKBTBVSA-N 343.879 4.490 30 1 EIEF CC[C@@H]1S/C(=N/N=C(\C)c2ccc(Cl)c(Cl)c2)N(C)C1=O 473149649 JXGZBTHOTSHSMA-CKZDEUHUSA-N 344.267 4.057 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(C2(CN)CCC2)c1 587904375 KJQFMWDMNLLBIJ-UHFFFAOYSA-N 325.839 4.129 30 1 EIEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@H](C=O)[C@H]2CCc1ccoc1 2356650783 QZJYXURBLGNZFG-BBPUYGCGSA-N 346.467 4.423 30 1 EIEF CCCCC(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 45284657 FKTWPBLZMBOVBI-UHFFFAOYSA-N 344.407 4.027 30 1 EIEF COc1nc(-c2nc3ccccc3n2C)cc(-c2ccc(C)o2)c1C#N 96922213 CDIGBCBQJXOSOP-UHFFFAOYSA-N 344.374 4.084 30 1 EIEF CC(C)=CCC(=O)[C@@]1(O)C(O)=C(CC(C)C)C(=O)[C@@H]1CC=C(C)C 101681464 HGCDMHAYVCWOSZ-OXJNMPFZSA-N 334.456 4.056 30 1 EIEF CO/N=C(\c1ccccc1COc1cc(C)ccc1C)c1ccnn1C 103181177 TVDOUYGXDGCBNX-XTQSDGFTSA-N 349.434 4.015 30 1 EIEF CC[C@@H](Cc1ccccc1C#Cc1cc(Cl)ccc1OC)NC 587901555 ILJNFMOTBZFLSA-IBGZPJMESA-N 327.855 4.289 30 1 EIEF N#Cc1c(-c2cccc(Cl)c2)nn(-c2ccc3ccccc3n2)c1N 1857635231 HZACSHQVBJWKAO-UHFFFAOYSA-N 345.793 4.195 30 1 EIEF C=C[C@]1(C)[C@@H]2C(=O)C=C3[C@](C)(CCC(=O)OC)[C@H](C(=C)C)CC[C@@]321 2356519160 PUOMIIWLYNXGKP-UURVTBTISA-N 328.452 4.250 30 1 EIEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=C[C@@H](OC(=O)C(C)=CC)[C@@H]12 2356635043 TVZVGKUKJBIRJK-KZNAEPCWSA-N 330.424 4.039 30 1 EIEF CCCCC[C@H](O)[C@@H]1O[C@@H]1C=CCC=CCC=CCCCC(=O)O 2356782925 KNJWDUHQLSDUOA-NSHGMRRFSA-N 336.472 4.399 30 1 EIEF CCCCCCCC=CCCCC(O)=C1C(=O)[C@H]2CCCN2C1=O 2356871443 YBCIKQLPBMXZOU-MRXNPFEDSA-N 333.472 4.459 30 1 EIEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1cn(CCC#N)nc12 13672624 DNLVYIGJMAWARZ-JBPLPALLSA-N 347.462 4.072 30 1 EIEF CC(/C=C/C(=O)C1=C(O)[C@@H](C)N(C)C1=O)=C\c1ccc2ccccc2c1 84403445 IYPZLSUMDYSAFA-BJEDQEBFSA-N 347.414 4.041 30 1 EIEF CC#C[C@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1 136978861 WDSPVCXWXOIFRA-QDSKXPNFSA-N 346.470 4.373 30 1 EIEF in-vitro C=C1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@@H](OC(C)=O)[C@@]4(C)CC[C@H]32)OC1=O 253636757 BCTSWJAYGBGUMQ-DXUNKFAKSA-N 346.467 4.032 30 1 EIEF C[C@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@]21CC[S@@](=O)O1 253684021 JECGQPIFTAOVLD-JPNCOXSSSA-N 346.492 4.015 30 1 EIEF CC(=O)Nc1ccc(Cl)c(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c1 587051593 ZEGOYUONXUBJMG-UHFFFAOYSA-N 345.189 4.367 30 1 EIEF N#Cc1cc2nc(-c3cc(-n4cccc4)ccc3Cl)[nH]c2cc1C#N 587052838 PDXPHPOLPMJSSI-UHFFFAOYSA-N 343.777 4.417 30 1 EIEF CCCOc1ccc(C=O)cc1C#Cc1cc(Cl)ccc1OC 587901056 UQLHKVQAVCFIKX-UHFFFAOYSA-N 328.795 4.350 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccccc1C(C)(OC)OC 587901757 QTPRKVRRLAYBFR-UHFFFAOYSA-N 330.811 4.214 30 1 EIEF CCCCCCCC[C@]1(c2ccccn2)c2c(cnn2C)CCN1C 963954290 IQMHXGXZVHZQBH-NRFANRHFSA-N 340.515 4.297 30 1 EIEF C=C(O[C@@H]1CC(=C)[C@@H]2CCC(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)C(C)=CC 2356579413 BODYUABFXLXDOL-PXTPFGJHSA-N 326.436 4.492 30 1 EIEF C=C1CCCC(C)(C)[C@@H]2C[C@](C)([C@@H]3C(=O)OC[C@H]3CC(=O)OC)C[C@@H]12 2356758794 IRNOQQTUAGXLEJ-NNKXXINSSA-N 348.483 4.138 30 1 EIEF C=C(/C=C/N=C(Cl)Cl)CC[C@@H](O)C(=C)CC[C@@H](O)C(=C)C 14825366 ZSIZXRJEOIETMM-SXKCSBRWSA-N 332.271 4.304 30 1 EIEF CCc1ccc(Oc2ccc(/C(=N/O)NC(CC)CC)cn2)cc1 72182457 BFCRASIWCXHIPH-UHFFFAOYSA-N 327.428 4.350 30 1 EIEF S/C(=N/c1ccc(Br)cc1)N/N=C/c1cccs1 138722296 MKAMKEPGQADECU-RIYZIHGNSA-N 340.271 4.052 30 1 EIEF COc1cccc(C(=O)/C=C/c2cc(Br)ccc2O)c1 1857773454 DTEDICPHWGETHZ-FNORWQNLSA-N 333.181 4.059 30 1 EIEF COC(=O)C1=CCC=C(C)CCC=C(C)C(=O)C[C@@H](C(C)C)C(=O)C1 2356544461 PYJIDTVLBKYTIS-SFHVURJKSA-N 346.467 4.353 30 1 EIEF CC(C)=CCC1(CC=C(C)C)C(=O)C(O)=C(C(=O)CC(C)C)C1=O 32215467 YDAFVJGIRJZGKB-UHFFFAOYSA-N 332.440 4.265 30 1 EIEF endogenous,in-man O=C1/C(=C/c2cn(Cc3ccccc3)c3ccccc23)N2CCC1CC2 40593142 QWFVCUFEQSHAGL-HMAPJEAMSA-N 342.442 4.325 30 1 EIEF COc1cc(/C(=C\c2ccc(Cl)cc2)C(C)=O)cc(OC)c1OC 71330299 RAZYAMAPYZEBBZ-SXGWCWSVSA-N 346.810 4.495 30 1 EIEF O=C(O)CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCCO 207686634 DTSRZRUIWKDHMR-DHYYJNSCSA-N 334.456 4.368 30 1 EIEF in-vitro O=C1C[C@H](c2ccccc2)CC(O)=C1Sc1ccc(C(=O)O)cc1 299835832 XYUSVKAMOFRFRF-CQSZACIVSA-N 340.400 4.393 30 1 EIEF C#Cc1cccc(-c2nc3c(Cl)c(Br)cnc3[nH]2)c1 586881737 XVIFTHLRUCOMAP-UHFFFAOYSA-N 332.588 4.022 30 1 EIEF CCOC(=O)Nc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906545 KDZMYMDMRIVXHA-UHFFFAOYSA-N 329.783 4.317 30 1 EIEF COc1cc(C2(c3nc4cc(C#N)cc(Cl)c4[nH]3)CC2)ccc1C 587925312 LULAHTIKUNGRRO-UHFFFAOYSA-N 337.810 4.485 30 1 EIEF CC(=O)[C@@]1(C)CC[C@H]2[C@@H](CCC3=C(O)C(=O)CC[C@@]32C)[C@@H]1CC#N 653766257 ALCXQONCKPPGQA-SKINNJBASA-N 329.440 4.113 30 1 EIEF O=C[C@@H](CCCCCCCC=CCCC(=O)O)[C@H]1C=C(CO)CC1 2356385069 RLKSPRZGPMMLAL-RTBURBONSA-N 336.472 4.282 30 1 EIEF C=CCCC=CC=CC#CCCCCCC[C@@H]1C(=O)O[C@H](C)[C@H]1O 2356636308 CJMUGJLGEQOFLP-HSALFYBXSA-N 330.468 4.331 30 1 EIEF COc1ccc([C@H]2CC(=O)C=C(c3ccccc3OC)C2)cc1OC 36388269 CATKPUFIKCJAQH-OAHLLOKOSA-N 338.403 4.243 30 3 EIEF N#C[C@]12CCCC[C@H]1C[C@@H]1CCCC[C@@]1(C#N)N2Cc1cccnc1 13116349 CQUGUAYZDBOGML-XSDIEEQYSA-N 334.467 4.192 30 1 EIEF CCCCCCCCNC(=O)OC/C=C(\C)C1=CC(=O)C(C)(C)O1 43815244 NZGCYUXQAYSUHH-RVDMUPIBSA-N 337.460 4.281 30 1 EIEF COc1ccc(-c2cnc3c(c2)[C@@H](O)c2cccc(C#N)c2C=C3)cc1 45256837 SRSKQAMPTZUNDU-QFIPXVFZSA-N 340.382 4.194 30 1 EIEF CC1=NC2=C(C(=O)CCC2)[C@H](c2ccccc2)/C1=C(/O)OC(C)C 103522639 WJBGCYIBRUPALN-FBKQIBBUSA-N 325.408 4.446 30 1 EIEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@H](OC(=O)CC(C)C)C[C@@H]12 257652155 YDKFFCLOGJQHFQ-ZZQIPDOXSA-N 332.440 4.119 30 1 EIEF endogenous,in-man CC(=O)C1=C(C)N=C2Sc3ccccc3N2[C@H]1c1ccccc1O 473247206 BHJMUKWVLJGTKR-SFHVURJKSA-N 336.416 4.278 30 1 EIEF Cc1ccc(C)c(Cc2nc3cc(C#N)cc(Br)c3[nH]2)c1 587958447 CVHYKINZOIWABO-UHFFFAOYSA-N 340.224 4.405 30 1 EIEF CC(C)(C)N/C(=N\c1nccs1)Nc1cnc2ccccc2c1 26166081 FEJWSSOXAAPPTA-UHFFFAOYSA-N 325.441 4.179 30 1 EIEF CC1(C)C[C@@H](O)C[C@](C)(C/N=C(\S)c2cc(Cl)ccc2O)C1 26994065 NOADUDPHAZLZLW-PXAZEXFGSA-N 341.904 4.299 30 1 EIEF C=CCc1c(O)cc(O)c2c1O[C@H](c1cccc(Cl)c1)CC2=O 40848400 JVARIKFHGZRRBS-INIZCTEOSA-N 330.767 4.186 30 1 EIEF Fc1ccc([C@@H]2CCNC/C2=N\OCc2ccccc2Cl)cc1 66124447 PWWHZINPFBTHKF-KDCJFMNISA-N 332.806 4.129 30 1 EIEF C[C@]12C=CC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1 118932913 WSCJRPPRHYHIFU-WNHSNXHDSA-N 338.447 4.146 30 1 EIEF CCCCC/C=C\C[C@H](O)/C=C/[C@H]1C(=O)C=C[C@H]1CCCC(=O)O 169622184 QSORPTYLBPEZGL-LFSUCQDASA-N 334.456 4.056 30 1 EIEF C=CCc1cccc2nc(-c3cccc(-c4csc(=N)[nH]4)c3)[nH]c12 587022556 YXJUQJRHPLHWHO-UHFFFAOYSA-N 332.432 4.494 30 1 EIEF C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc(C#N)c(C#N)cc2[nH]1 587069025 HHWHYFMDJGAOSJ-NSHDSACASA-N 348.793 4.336 30 1 EIEF COC(=O)c1cc2scc(C#Cc3cc(Cl)ccc3OC)c2[nH]1 587920203 FBMIQMXFNVPVEG-UHFFFAOYSA-N 345.807 4.078 30 1 EIEF Cc1c([C@H]2c3c(F)cccc3C[C@@H]3CCCN32)c2ccccn2c1C#N 963103710 NYPJYWRJGWIPMQ-AOMKIAJQSA-N 345.421 4.368 30 1 EIEF CCCCCC=CC[C@@H]1O[C@H]1C=C[C@@H](O)CC=CCCCC(=O)O 2356345488 SGTUOBURCVMACZ-FHWLQOOXSA-N 336.472 4.399 30 1 EIEF CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(Cl)cc1Cl 101491916 MSALRSHEIXPDNU-HMMYKYKNSA-N 347.205 4.184 30 3 EIEF C=C(C)C(=O)CC[C@@H]1C(C)=CC=C2C=C(C(C)C)C(O)=C(O)[C@]21O 14690214 MJMYYKNIGJXDGR-UZLBHIALSA-N 330.424 4.069 30 1 EIEF biogenic Cc1cccc(Cl)c1Nc1nc2c(C#N)cccc2n2cncc12 26574855 BLLGHNKHGRNMIX-UHFFFAOYSA-N 333.782 4.460 30 1 EIEF CCc1c2c(n(C)c1CC)CCC/C2=N\OC(=O)Nc1ccccc1 34947202 IPBYCCUTXNVVAE-CJLVFECKSA-N 339.439 4.439 30 1 EIEF Cc1cccc(C#Cc2ccc3c(n2)CCN(C2CCCCC2)C3=O)c1 71334959 KORVUNQHKXCGEN-UHFFFAOYSA-N 344.458 4.121 30 1 EIEF CSc1ccccc1Oc1ncccc1/C(=N/O)N1CCCCC1 72184007 XAGKJSYRHXBYLR-JZJYNLBNSA-N 343.452 4.218 30 1 EIEF Cc1ccc([C@H](C)[C@@H](O)c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1 586885758 CXWWFQNHGBMAOH-APPDUMDISA-N 325.799 4.234 30 1 EIEF Cc1cscc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587898275 FEDBYFHQDUFZBZ-UHFFFAOYSA-N 338.259 4.074 30 1 EIEF CNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c2ccccc12 587910384 XZUIRDLRXQUOKG-UHFFFAOYSA-N 349.817 4.261 30 1 EIEF COc1ccc(Cl)cc1C#CC1=CCCN(C(=O)OC(C)(C)C)C1 587912278 KBXNZYQURBBOOC-UHFFFAOYSA-N 347.842 4.267 30 1 EIEF CCCCCC(=O)CC[C@@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O 2356524894 FMKLAIBZMCURLI-SJLPKXTDSA-N 334.456 4.489 30 1 EIEF CCCCCC=C[C@H](O)[C@H]1O[C@@H]1CCCCCCCC(=O)OC 2356526931 PDGUXIIVPKODNL-YQVWRLOYSA-N 326.477 4.155 30 1 EIEF O=C1C=C(c2cnc3ccccc3c2)C[C@@H](c2ccc3c(c2)OCO3)C1 36382226 HOKNUELYPJDWHF-MRXNPFEDSA-N 343.382 4.494 30 3 EIEF O=C1C(Cl)=CC(Cl)=C/C1=C\Nc1ccccc1N1CCCC1 100510538 DLXLRFMJWOKGPF-VAWYXSNFSA-N 335.234 4.411 30 3 EIEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)NCC(C)(C)C)cn2)c1 72180568 CQLVIABZLHBYHG-UHFFFAOYSA-N 327.428 4.262 30 1 EIEF Cn1c2c(c3ccc(Cl)c(Cl)c31)[C@@H](C#N)C1(CCCC1)NC2=O 73197976 MGUOMHQPALZCJI-SNVBAGLBSA-N 348.233 4.148 30 1 EIEF COc1cc(C)c2nc3[nH]nc(C)c3c([C@@H](C#N)c3ccccc3)c2c1 73199092 PRIVQPMFDOJWFJ-KRWDZBQOSA-N 342.402 4.392 30 1 EIEF Cc1ccccc1-n1c(C)nc2cc(/N=C/c3ccco3)ccc2c1=O 73310484 GZSJVMGERFPVBZ-LPYMAVHISA-N 343.386 4.346 30 1 EIEF Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2cccc(C#N)c2[nH]1 587075583 IYRNTKRNISNSMT-UHFFFAOYSA-N 333.782 4.249 30 1 EIEF N#Cc1c(-c2ccccc2Br)[nH]c2c(C(=O)O)cccc12 587636991 RUQCGIQKTACIDY-UHFFFAOYSA-N 341.164 4.167 30 1 EIEF CCCCCC(=O)C=C[C@@H]1CCC(=O)[C@@H]1CC=CCCCC(=O)O 2356789913 DWHWGYILIWWFAI-SJLPKXTDSA-N 334.456 4.489 30 1 EIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccnc1 615080 BLROVTSIOVQJLB-GFXBCDTMSA-N 346.386 4.053 30 1 EIEF N=C(N)N/N=C\c1c2ccccc2c(Cl)c2c(Cl)cccc12 64245688 XTVPOELGHZRNBV-WNFQYIGGSA-N 331.206 4.117 30 1 EIEF C/C(O)=N\c1ccc(Nc2cc3c(cn2)ncn3Cc2ccco2)cc1 82082881 AEVZVLOANCFCBF-UHFFFAOYSA-N 347.378 4.424 30 1 EIEF C=CC[C@]12O[C@@]3(OC)C[C@@H]1[C@@H](C)[C@@H](c1ccccc1)[C@H]2[C@@]3(O)CC=C 195489963 GKPNUFZIPLSBQN-UBHOZABWSA-N 340.463 4.051 30 1 EIEF N#Cc1ccc(OCc2nc3cc(F)cc(C(F)(F)F)c3[nH]2)cc1 587190163 IUIKHIKZUTXBKN-UHFFFAOYSA-N 335.260 4.171 30 1 EIEF C#CCOc1ccc(-c2nc3c(F)c(Br)ccc3[nH]2)cc1 587563411 HCAYCZXCUDIXNU-UHFFFAOYSA-N 345.171 4.144 30 1 EIEF C=C(Br)[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587669287 CMAFRXICOHZWDH-SREIQFSDSA-N 349.041 4.072 30 1 EIEF CC(=O)CSc1snc(SCc2ccc(F)cc2)c1C#N 957654770 NEKCOTFRTIUVAK-UHFFFAOYSA-N 338.454 4.127 30 1 EIEF O=C1Nc2ccc(F)cc2C1=NN(c1ccccc1)c1ccccc1 1857646708 XEBACALSVBNKRN-UHFFFAOYSA-N 331.350 4.320 30 1 EIEF COc1ccccc1[C@@H]1C=CN(C(=O)Oc2ccccc2)C=C1C(C)=O 28649359 NIAJTOOWNXPLHI-KRWDZBQOSA-N 349.386 4.280 30 1 EIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(C(C)(C)C)N1 587733538 OIQIKOFXMGARNJ-QFYYESIMSA-N 339.252 4.277 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc2cc(C(=O)O)oc12 587911910 XFNWDXXTVKFPAW-UHFFFAOYSA-N 326.735 4.193 30 1 EIEF C=C1[C@H]2C[C@@H]([C@@H](C)C(=O)OC)CC[C@@]2(C)CC[C@H]1OC(=O)C=C(C)C 2356658532 VQEVSNYFKSGYRB-COOXJJLMSA-N 348.483 4.446 30 1 EIEF CCCCCCCCCCCC[C@H](OC(C)=O)C1=CC(=O)O[C@H]1O 14089544 QDXHMXIOLIYZHD-PKOBYXMFSA-N 340.460 4.031 30 1 EIEF COc1cc2c(cc1C(C)C)CCC[C@H](CCC[C@@]1(CO)CO1)C2 15194951 GXBBGUURQXDBGS-IIBYNOLFSA-N 332.484 4.245 30 1 EIEF biogenic,in-vitro CCCCCCCC(=O)Nc1nnc(-c2ccc(O)c(OC)c2)s1 96916864 CLYGEOIHYUCALV-UHFFFAOYSA-N 349.456 4.218 30 1 EIEF COc1cccc([C@@]23CCN(C)[C@H](C2)/C(=C\c2ccccc2)C(=O)C3)c1 100713439 QZJJWXHOVZHRTH-HBQLNJFMSA-N 347.458 4.084 30 1 EIEF C[C@@]1(/C=N/Nc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587512517 YLIPVRKGQDXPRO-PIUNUONSSA-N 334.419 4.387 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](CCC#CC2CC2)N1 587817950 FTGAJHXLCLQCDD-DIFFPNOSSA-N 336.248 4.357 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc(Br)cc1C 587910912 YNGGCBAEEMCWBC-UHFFFAOYSA-N 336.616 4.214 30 1 EIEF C#CCN[C@@H]1CCc2c(OCCc3cccc(Cl)c3)cccc21 1857635113 ZIBPHAICTSXSNA-LJQANCHMSA-N 325.839 4.172 30 1 EIEF O=C1/C(=C/c2ccccc2)Cc2ccc(OCCN3CCCCC3)cc21 1857758410 PHUULGHNENMESX-HMMYKYKNSA-N 347.458 4.374 30 1 EIEF CC(C)=C[C@H](O)CC(C)=CCCC(C)=CCC[C@@H]1C(=O)O[C@@H]2O[C@@H]21 2356501787 MWCBIZFZQBYZJE-GNBUJSLZSA-N 334.456 4.055 30 1 EIEF CSc1sc(C(=O)NCC2CC2)c(-c2cccs2)c1C#N 95894 BLFNODLMLUGQPE-UHFFFAOYSA-N 334.491 4.210 30 3 EIEF C/C(=N\N=C(/S)NCc1ccccc1)c1nccc2ccccc12 28005735 NJUCUMOJTBBRDP-HYARGMPZSA-N 334.448 4.034 30 1 EIEF C=C1CC[C@@H]2CCC3=C(C2(C)C)[C@@](OC)(C/C(C)=C/[C@@H](O)C1)OC3=O 35034280 PEIJBVSHZDEKRL-ZEJWHYPOSA-N 346.467 4.056 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccc(F)c1)([C@H](C)CC#N)O2 587387034 ZACPPEYFRDLROX-ZUOKHONESA-N 338.382 4.127 30 1 EIEF C=C1CC([C@]2(CCCOC)CC(=O)c3ccc(O)c(CCC)c3O2)C1 587486033 XWIZQRZQKBENIW-NRFANRHFSA-N 344.451 4.442 30 1 EIEF N#Cc1cccc(C#N)c1[C@@H]1NCCc2cc(-c3ccccc3)ccc21 962665386 KGPIKMZROQISQT-HSZRJFAPSA-N 335.410 4.332 30 1 EIEF CC[C@H](C)CC(=O)OC[C@@H]1O[C@H]1c1ccc(OC(=O)CC(C)C)cc1 2356399194 PLUGOYLSSIJTBX-VHFSOBRXSA-N 348.439 4.057 30 1 EIEF C=C[C@]1(C)CC[C@H]2[C@]3(CC(C)=O)CCCC(C)(C)[C@H]3C[C@@H](O)[C@@]2(O)C1 2356538510 GZWVVGOLQXOTFY-BXOMYGOZSA-N 348.527 4.266 30 1 EIEF C=C1CC[C@@H]2O[C@@]2(C)CC[C@H]2[C@H]1C[C@]2(C)C(=O)CC[C@@H](C)OC(C)=O 40876296 XGYBYMODODSAGE-FNEKEKTMSA-N 348.483 4.217 30 1 EIEF O/C(=N\c1ccccc1)Nc1ccc2nc(-c3cccs3)nn2c1 82081799 LXLDNHYASJFIRB-UHFFFAOYSA-N 335.392 4.115 30 1 EIEF C[C@H](C#N)c1cccc(-c2nc3cc(Br)ncc3[nH]2)c1 587188028 NOAFQPNTOOYTCX-SECBINFHSA-N 327.185 4.014 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2C#N)N1 587736246 ZHJZLZGBUAVMBQ-QGHHPUGFSA-N 345.215 4.083 30 1 EIEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883271 DJVADCPWJKOIPG-UHFFFAOYSA-N 332.230 4.012 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc2c(O)ncnc2cc1Cl 587908884 KVLWCWVJKZKQHA-UHFFFAOYSA-N 345.185 4.051 30 1 EIEF Cc1ccc(C(=O)/C=C/c2nc3cc(C(F)(F)F)ncc3[nH]2)cc1 587965440 LWGKLXFIXRAWOI-VOTSOKGWSA-N 331.297 4.181 30 1 EIEF Cn1ccc2cc(-c3cn4c(-c5ccc(C#N)cc5)cnc4cn3)ccc21 1857593170 BWADQVLPNLYHNQ-UHFFFAOYSA-N 349.397 4.427 30 1 EIEF O=C1C(=C2Nc3cccc(Cl)c3C2=O)Nc2cccc(Cl)c21 2356600817 ARRVPHBRLHNLMH-UHFFFAOYSA-N 331.158 4.122 30 1 EIEF CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1CCc1ccccc1 8682089 PSLNGUKMSSKKCB-FQEVSTJZSA-N 348.446 4.076 30 3 EIEF aggregator O=[N+]([O-])c1ccc([S@@+](O)N(c2ccccn2)C2CCCCC2)cc1 3680860 CDBVVQHNDOWWRS-DEOSSOPVSA-N 346.432 4.194 30 1 EIEF C[Si](C)(C)C#Cc1cc(-c2ccccn2)nc(-c2ccccn2)c1 195887309 QDSVASVTCIYLBV-UHFFFAOYSA-N 329.479 4.435 30 1 EIEF C=CCN1CCc2cc(OC)c(O)cc2[C@H](c2ccccc2Cl)C1 1911581102 GSYJGVACPBIRCA-KRWDZBQOSA-N 343.854 4.230 30 1 EIEF C=C1[C@H]2C[C@@H]([C@@H](C)C(=O)OC)CC[C@@]2(C)CC[C@H]1OC(=O)C(C)=CC 2356381836 BZWMCEKTBZKOGB-COOXJJLMSA-N 348.483 4.446 30 1 EIEF C=C1C[C@@H](OC(=O)C=C(C)C)C[C@@]2(C)CC[C@@H](C(=C)C(=O)O)C[C@H]12 2356631067 OBNRKFRUUOSIDI-WOCWXWTJSA-N 332.440 4.278 30 1 EIEF C=CCNC(=S)N1N=C(c2ccc(C)cc2)C[C@@H]1c1cccs1 43061879 WSHUSLGOTFBTFZ-MRXNPFEDSA-N 341.505 4.268 30 1 EIEF C/C(=N\Nc1nc2c(C)cccc2s1)c1ccc([N+](=O)[O-])cc1 103271771 KFTZLJFVLMNTPF-WOJGMQOQSA-N 326.381 4.349 30 1 EIEF C=CC[C@]12O[C@]3(OC)C[C@H]1[C@@H](C)[C@@H](c1ccccc1)[C@H]2[C@@]3(O)CC=C 195489967 GKPNUFZIPLSBQN-JPRLYJSUSA-N 340.463 4.051 30 1 EIEF C=CCc1c(O)cccc1[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587478851 BYHBDSUSECLXGK-HXUWFJFHSA-N 338.403 4.485 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C#Cc2ccccc2)N1 587817471 CIEDELPRBFGHHA-BLLLJJGKSA-N 344.227 4.215 30 1 EIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1SC 587919417 OHMPISCXDCEKET-UHFFFAOYSA-N 346.835 4.257 30 1 EIEF C=C1[C@H]2CC=C3[C@]4(C)CCCC(C)(C)[C@@H]4[C@H](O)C[C@@]3(C2)[C@@H]1OC(C)=O 2356336621 MGAQBUXQYBWJAX-DCZIBONDSA-N 344.495 4.408 30 1 EIEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@]2(O)C(=O)CC[C@]21C 2356460762 IIJNLYZZSXXPOF-VSKUHVEHSA-N 344.495 4.084 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@@H](OC(=O)C(C)=CC)C[C@H]12 2356617002 NGWGQJWDUGJASR-FGTMMUONSA-N 330.424 4.039 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)[C@@H](OC(=O)[C@@H](C)CC)C[C@@H]12 100775048 HNBSPEQFYAYDLE-DZAHLJLASA-N 332.440 4.119 30 1 EIEF endogenous,in-man C=CCCCCC#CC#CCCCCCC[C@H]1C(=O)O[C@@H](C)[C@@H]1O 238772822 ZKQDJNRSBPEBRO-ZCNNSNEGSA-N 330.468 4.003 30 1 EIEF C[C@H]1OC(=O)[C@@]23CC[C@@H]4[C@H](CCC5=CC(=O)CC[C@]54C)[C@H]2CC[C@@H]13 253636067 TYCYEAVFQIHORZ-JNNXOVICSA-N 328.452 4.060 30 1 EIEF N#Cc1cccc2nc(-c3cccnc3NCc3ccccc3)[nH]c12 587229318 FDKGXGKDUTWRDK-UHFFFAOYSA-N 325.375 4.109 30 1 EIEF CCCc1c(O)ccc2c1O[C@@](C=O)(c1c(C)cccc1C)CC2=O 587491881 ZXUCZOYPBSRIBK-NRFANRHFSA-N 338.403 4.021 30 1 EIEF COC(=O)c1cc2cccc(C#Cc3cc(Cl)ccc3OC)c2o1 587911232 AWEXVAKUUOQENX-UHFFFAOYSA-N 340.762 4.281 30 1 EIEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)C(C)=CC)[C@@H]2C1 2356563340 YJODTOISTQPGHW-OXFYSEKESA-N 332.440 4.279 30 1 EIEF CCC(C)=CC(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@@H]2[C@]1(C)O 2356684701 UYEOPIHUGAUJAB-ZSXPUABSSA-N 348.483 4.121 30 1 EIEF CC(C)N(CCS/C(=N\O)C(=O)c1ccc(Cl)cc1)C(C)C 29406822 TXTTUYZAWMPGHW-VLGSPTGOSA-N 342.892 4.162 30 1 EIEF CO/N=C1\C[C@@H](c2ccc(F)cc2)N[C@@H](c2ccc(F)cc2)[C@@H]1C 73196736 YSAFQDNPKJFQJY-NZIXVOHUSA-N 330.378 4.379 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(\C(=O)O)CC/C=C(/C)CC[C@H]12 103886445 SORYERHBQFTRIK-OIRXCZRQSA-N 330.424 4.342 30 1 EIEF Cc1ccc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c(F)c1 587145949 WNGYWUDBMCICDU-UHFFFAOYSA-N 330.160 4.312 30 1 EIEF Cc1ccc(C(=O)/C=C\c2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1 587966128 SCMIJXCWNWAQKN-SREVYHEPSA-N 334.272 4.324 30 1 EIEF CC1(C)C(=O)CC[C@@H]2C1=CC(=O)[C@H]1[C@]3(C)CC(=O)C[C@]3(C)CC[C@]21C 2356496616 LYFURVYQFSRRIZ-UREBWEGCSA-N 342.479 4.293 30 1 EIEF C=C(C(=O)OC)[C@@H]1CC=C(C)[C@H](O)CCC(C)=CCC[C@]2(C)O[C@H]2C1 2356538254 XVTNEMOULYSXGF-BNDYYXHWSA-N 348.483 4.097 30 1 EIEF CC(C)c1cc(C=O)c([C@@]2(C)CCCC(C)(C)[C@H]2C=O)c(O)c1O 2356678847 VRACIFSOMXSHHB-QRWLVFNGSA-N 332.440 4.317 30 1 EIEF CO[C@]12C=C(C)CC[C@@H]3O[C@]3(C)CCC=C(C)CC[C@]13O[C@@]3(C)CO2 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CC1(C)COC([C@]2(C)C(=O)C=C(c3ccccc3)c3ccccc32)=N1 5741549 VYLXWWMRTUUXCA-QFIPXVFZSA-N 331.415 4.166 30 1 EIEF O=C(CCCCCCC(=O)Nc1ccccc1-c1ccccc1)NO 49112340 DWZUNOBOOFBGJI-UHFFFAOYSA-N 340.423 4.138 30 1 EIEF CCC1=C(C)/C(=C/c2ccc(C(=O)N=C(N)N)cc2)CCC1(C)C 68247247 XSSNKBMVZGXBCU-FOWTUZBSSA-N 325.456 4.030 30 1 EIEF Cc1cnc(Nc2ccc(C#N)cc2)nc1Cc1c(F)cccc1F 73297767 TZVCWHRAGZTGBN-UHFFFAOYSA-N 336.345 4.269 30 1 EIEF N#Cc1cc(C(F)(F)F)c2[nH]c3c(c2c1)CCC[C@]3(O)C(F)(F)F 118721194 UDUFALSRKCWTRJ-CYBMUJFWSA-N 348.246 4.145 30 1 EIEF C/C=N/C(=S)N1N=C(c2ccc(OC)cc2)C[C@H]1c1cccs1 169722158 DIPCKSPUDPNHGK-UKPPZMJJSA-N 343.477 4.283 30 1 EIEF CCCC#C[C@]1(C(F)(F)F)OC(=O)Nc2c(O)cc(Cl)cc21 299838541 VAXFVLVNEXNAAU-ZDUSSCGKSA-N 333.693 4.169 30 1 EIEF N#Cc1ccc2[nH]c(-c3ccc(-c4ccccc4[N+](=O)[O-])o3)nc2c1 587264630 IYCVWULTSWGCDX-UHFFFAOYSA-N 330.303 4.270 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(CO)cc(C(F)(F)F)c1 587913842 KMAASABVFKSZSP-UHFFFAOYSA-N 340.728 4.260 30 1 EIEF N#Cc1cc2[nH]c(C(=O)CCc3ccccc3)nc2cc1C(F)(F)F 587953349 ILQBRCKVRDKBEE-UHFFFAOYSA-N 343.308 4.269 30 1 EIEF C[C@]12CC[C@H]3[C@@H]([C@H]4[C@@H](C5=CC(=O)CC[C@@]53C)C4(F)F)[C@@H]1CCC2=O 653759949 JTGATAHQDSEPQD-OZWALMNPSA-N 334.406 4.189 30 1 EIEF COC(=O)C1=CC=C(C(C)C)CCC(C)=CC[C@H](O)[C@@]2(C)O[C@H]2CC1 2356802413 SEUNZKDRGIBKTO-IRFCIJBXSA-N 348.483 4.097 30 1 EIEF COC1=C(C)C(=O)/C(=C(O)/C=C/c2c(C)cccc2C)C(=O)C1(C)C 101083038 BPYXSBDNYRSLDN-DUWBUDFISA-N 340.419 4.227 30 1 EIEF O=C(O)C/C(C(=O)/C=C/c1ccccc1)=C(O)\C=C\c1ccccc1 102896120 LURXIDAHVUUJBT-BGFYTHSWSA-N 334.371 4.269 30 1 EIEF CCC[C@@]1(CC#N)N[C@H](C)Cc2cc(Br)c(F)cc21 587732674 MCXRPAHPEYUWLY-BMIGLBTASA-N 325.225 4.031 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc(OC)c(C(F)(F)F)c1 587913908 NLJJGWUMPAJTEA-UHFFFAOYSA-N 341.716 4.171 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc([C@@](C)(O)C(F)F)cc1 587914596 KGYKSKCZYVBAFH-GOSISDBHSA-N 336.765 4.221 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(/C=C\C(C)=O)c1 587915435 OHJNAIRJXDCNJX-UTCJRWHESA-N 328.770 4.490 30 1 EIEF C=CCN1CCc2cc(OC)c(O)cc2[C@@H](c2ccccc2Cl)C1 1911581104 GSYJGVACPBIRCA-QGZVFWFLSA-N 343.854 4.230 30 1 EIEF C=C1C=C2[C@H](CCO)C[C@H](CCO)[C@@H]3CC=C[C@]4([C@@H]1C4(C)C)[C@]23C 2356774675 BIGMBOCXKCFUTC-FFQNJLDPSA-N 328.496 4.108 30 1 EIEF COc1ccc([C@H]2CC(=O)C=C(c3cc(OC)ccc3OC)C2)cc1 36389361 IXWLQUTYZOZYCR-OAHLLOKOSA-N 338.403 4.243 30 3 EIEF Cc1ccc(C(C)C)c(Oc2cc(/C(=N/O)n3ccnc3)ccn2)c1 72186123 XMPKILBZBUAHEA-QOCHGBHMSA-N 336.395 4.186 30 1 EIEF C=C(c1cc(OC)c(OC)c(OC)c1)c1ccc2c(c1)c(C#N)cn2C 95583074 IGJBMIUDIREKIQ-UHFFFAOYSA-N 348.402 4.137 30 1 EIEF Cc1c(Br)ccc2nc(COc3ccc(C#N)cc3)[nH]c12 587191670 UPJOTZQKJTXTHT-UHFFFAOYSA-N 342.196 4.085 30 1 EIEF CC(C)(C)[C@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569016 JNYJEZFFMQUBPB-OXJNMPFZSA-N 337.375 4.052 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(O)c(N=O)c2c1 587906992 BNDUBUDJVIPVQL-UHFFFAOYSA-N 326.739 4.333 30 1 EIEF CCCCC[C@@H](CCCCCC(=O)Nc1ccccc1)C(=O)NO 1772649863 HHEJLIRVCLXQMR-INIZCTEOSA-N 334.460 4.278 30 1 EIEF C=C1CC[C@@]2(NC)[C@@H]3[C@@H]1[C@@H](CC(C)(C)NC=O)C[C@@H](C)[C@H]3CC[C@H]2C 2356837774 LMUFBOIZIIIUEV-WTYFSNFJSA-N 346.559 4.144 30 1 EIEF CCCCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1 34801964 FQRMYEVZNLLNEU-UHFFFAOYSA-N 342.487 4.361 30 1 EIEF N#Cc1cc(-c2ccccc2)n(-c2cccc(Br)c2)c1N 95558424 XSKFREDFTMBUGU-UHFFFAOYSA-N 338.208 4.361 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(\C(=O)O)CC/C=C(\C)CC[C@H]12 101161268 SORYERHBQFTRIK-LHZACSQNSA-N 330.424 4.342 30 1 EIEF C=CCc1cc(O)c(-c2cc(OC)c(CC=C)cc2O)cc1OC 238784519 RQFCDRBEXOXVAN-UHFFFAOYSA-N 326.392 4.239 30 1 EIEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2n1ccnn1 261188875 YIWNIULQOQYDHI-XJEPWFOTSA-N 337.467 4.261 30 1 EIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(C)(C)S)N1 587844941 PNWGZIAVHUFECO-BJOHPYRUSA-N 346.309 4.436 30 1 EIEF O=C1C=C(NCc2cccc(C(F)(F)F)c2)C[C@H](C(F)(F)F)C1 1857570584 WIJFRHVWHAGEHS-NSHDSACASA-N 337.263 4.220 30 1 EIEF C=C[C@]1(C)C[C@@H]2CC[C@]3(C)[C@](C)(C=O)[C@H](O)CC[C@]3(C)[C@@]2(C)C[C@H]1O 2356708182 GMOCDNBMZXSBHF-FIMOPNRPSA-N 348.527 4.122 30 1 EIEF CNC1=CC(=O)C2=C(C1=O)[C@]13CCC=C(C)[C@]1(C)CC[C@@H](C)[C@]3(C)C2 2356837363 LJODDOLGVGFGIW-WBBCYVCWSA-N 339.479 4.111 30 1 EIEF CCOC(=O)[C@H]1C(=O)C=C(c2ccc(F)cc2)C[C@H]1c1ccccc1 33756729 QWIIFQFGVSOWJH-AZUAARDMSA-N 338.378 4.145 30 1 EIEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CC=CCC2)c(C)c1 72182282 ZMMDOJMVUNIUFH-QOCHGBHMSA-N 337.423 4.197 30 1 EIEF C=C1CO[C@@H]2C3=CC[C@H]4[C@@H](CC[C@H]5OC(C)(C)OC[C@]45C)[C@@H]3CC[C@H]12 238753131 YUZYSBYSZBQVGR-PQVNPTANSA-N 344.495 4.482 30 1 EIEF C[C@H]1C(=O)CC[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C=O)CC(=O)c1ccoc1 238782839 WXHIUIPPERUWBD-JDXGUBFVSA-N 330.424 4.089 30 1 EIEF C=C(C(=O)c1ccc(OC)cc1)[C@H](O)c1ccc(Cl)cc1Cl 299861952 MFPVQXUOARZPHF-KRWDZBQOSA-N 337.202 4.475 30 1 EIEF C=C(C)[C@@H]1Cc2cc3c(cc2O1)oc1c2ccc(O)cc2oc(=O)c31 473135981 MFRZOZIEWVVGJI-AWEZNQCLSA-N 334.327 4.278 30 1 EIEF N#Cc1ccc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1F 587143675 VVLIMRRUARYZIG-UHFFFAOYSA-N 341.345 4.472 30 1 EIEF C[C@]12CCC(=O)C=C1CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587529552 PFGMSVROGMBXSD-FCHUYYIVSA-N 336.431 4.359 30 1 EIEF C/C(=N\N=c1/scc(-c2ccc(Cl)cc2)n1C)c1ccccn1 1772594145 KRCINQTZMMPAJO-HYHUQASNSA-N 342.855 4.127 30 1 EIEF CSC=CC(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@@H]1C 2356459120 YGBHBIXCSYCCOR-OMWUSAIZSA-N 334.481 4.447 30 1 EIEF CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(Cl)c(Cl)c2)C[C@@H]1C 40873222 APFNHKCTTYSMBW-BJOHPYRUSA-N 342.222 4.077 30 1 EIEF Cc1ccc(Oc2ncccc2/C(=N/O)N2CC=CCC2)c2c1CCC2 72103296 IYPPLNQHWYNFLU-ATJXCDBQSA-N 349.434 4.069 30 1 EIEF Cc1ccc(C)c(/N=C2\C(Cl)=C(O)O[C@H]2OC(=O)c2ccco2)c1 101838150 MTXDMJWGLOZJGH-GMYFBSLISA-N 347.754 4.148 30 1 EIEF COc1ccc(OC)c(/C=C/C(=N\O)c2cc3ccccc3cc2O)c1 473247536 FHVGLYSWHLEDFD-IKVRNCAISA-N 349.386 4.454 30 1 EIEF N#Cc1cc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c2cc1C#N 587097539 KVAJZBREQQAUMK-UHFFFAOYSA-N 330.244 4.131 30 1 EIEF N#Cc1cccc2nc(-c3cc4cnccc4nc3C(F)(F)F)[nH]c12 587115850 CFLOHRUGKRYWBI-UHFFFAOYSA-N 339.280 4.064 30 1 EIEF N#Cc1cc(Br)c2[nH]c(-c3ccc(F)c(F)c3)nc2c1 587144462 ZGQPTSPKKOXKLQ-UHFFFAOYSA-N 334.123 4.142 30 1 EIEF Cc1cc(C#Cc2nc3cccc(C(C)(C)C)c3[nH]2)ccc1[N+](=O)[O-] 587262313 PISZGTIBQVTTIG-UHFFFAOYSA-N 333.391 4.477 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCCCC2)nc1 587907465 AEEKCFCHKFCTIT-UHFFFAOYSA-N 326.827 4.134 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(N)c(Cl)n1 587910730 PUYVQZUWCOBOSD-UHFFFAOYSA-N 327.598 4.032 30 1 EIEF COc1ccc(Cl)cc1C#CCc1cc(O)nc2c(F)cccc12 587917351 HBIWVMLXEMURRV-UHFFFAOYSA-N 341.769 4.336 30 1 EIEF CCC(C)=CC(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@@H]2[C@@]1(C)O 2356684697 UYEOPIHUGAUJAB-UYWIDEMCSA-N 348.483 4.121 30 1 EIEF CC(=O)N[C@@](C)(c1ccccc1)c1nc(-c2cccc(C#N)c2)cs1 61926097 VPHZANKNFOEQFK-FQEVSTJZSA-N 347.443 4.081 30 3 EIEF C=C(C)C(=O)CC[C@@H]1C(C)=CC=C2C=C(C(C)C)C(O)=C(O)[C@@]21O 14690211 MJMYYKNIGJXDGR-OXQOHEQNSA-N 330.424 4.069 30 1 EIEF biogenic CCCCCCCCNc1ncc(-c2ccc(S(C)(=O)=O)cc2)[nH]1 72111479 LCHBBULZLHLHKH-UHFFFAOYSA-N 349.500 4.253 30 1 EIEF C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3scnc23)c1 167793771 VCCRNHDYCAYZQE-UHFFFAOYSA-N 345.383 4.268 30 1 EIEF CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2ccc(C#N)cc2[nH]1 587200824 AEXCQLNEQBOEQC-UHFFFAOYSA-N 342.443 4.015 30 1 EIEF CCN(CC)c1cccc(C#Cc2cc(Cl)ccc2OC)c1C#N 587899428 CYEVBECPUOGWHK-UHFFFAOYSA-N 338.838 4.466 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1/C=C/[N+](=O)[O-] 587917056 YSVWIZLSFNYHSK-CMDGGOBGSA-N 331.730 4.135 30 1 EIEF CCOc1ccc(/C=N/NCc2ccc(Cl)c(Cl)c2)c(O)c1 1772592505 LDGANVFQUSSQNM-KEBDBYFISA-N 339.222 4.221 30 1 EIEF N#C[C@@]12CCCC[C@H]1C[C@H]1CCCC[C@@]1(C#N)N2Cc1cccnc1 13116346 CQUGUAYZDBOGML-WOZUAGRISA-N 334.467 4.192 30 1 EIEF O=C[C@H](c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12 26815912 QIHJVAFQIZXEHC-QGZVFWFLSA-N 341.366 4.448 30 1 EIEF Cc1c(-c2ccccc2)c(C#N)c(N)c(C#N)c1N1CCC(C)CC1 40980403 JGAVBSFFPDXHFU-UHFFFAOYSA-N 330.435 4.224 30 1 EIEF CCCCCCCCC/C=C/C(=O)O[C@@H](CCC(=O)O)[N+](C)(C)C 85589976 JEOZLTJHDSKQIT-CLVCIHKQSA-O 342.500 4.124 30 1 EIEF endogenous,in-man COc1ccc([C@]23Cc4ccccc4[C@@H](O2)C2=C(CCCC2=O)O3)cc1 102817181 DLFUHCLEKOLYAQ-YADHBBJMSA-N 348.398 4.199 30 1 EIEF O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1c[nH]c2ccccc12 168529297 PHCYJGQMULLQLM-MKICQXMISA-N 331.371 4.128 30 1 EIEF N#C[C@@H]1c2ccccc2C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587508350 UYJWZVPKXDRVJH-DENIHFKCSA-N 329.399 4.133 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(OC(F)F)ccc1F 587915748 VOLTZXSIMXWQMQ-UHFFFAOYSA-N 326.701 4.489 30 1 EIEF Cc1nc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)[nH]c1C 963190260 DTJBSDWQUGXKIA-RTWAWAEBSA-N 342.446 4.239 30 1 EIEF Cc1nc(NC(=O)c2ccccc2)sc1C(=O)/C=C/c1ccco1 1857556931 VLOTYKAGQULSEA-MDZDMXLPSA-N 338.388 4.193 30 1 EIEF CC1(C)C=C(n2cc(Cl)cc(Cl)c2=O)c2cc(C#N)ccc2O1 27555093 XPWOVOGILFCOHI-UHFFFAOYSA-N 347.201 4.087 30 1 EIEF CC(C)=CCC(=O)[C@]1(O)C(O)=C([C@@H](C)C(C)C)C(=O)[C@@H]1CC=C(C)C 169369189 GVFHKEUSQBNJLV-QYWGDWMGSA-N 348.483 4.302 30 1 EIEF N#Cc1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1F 587142947 HKYIUARCWIYQMH-UHFFFAOYSA-N 339.333 4.337 30 1 EIEF N#Cc1cccnc1NCc1cccc(-c2nc3ccc(F)cc3[nH]2)c1 587230063 GQEAUBDZHJWAAR-UHFFFAOYSA-N 343.365 4.248 30 1 EIEF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1C#N 587504839 LLCXTCWTGUDACF-HXUWFJFHSA-N 333.387 4.152 30 1 EIEF C=CCCC(=O)[C@@]1(C)C(OC)=CC=C(C2=NC(C)(C)CO2)[C@@H]1C=C 2356360626 KCZFETLFFMKWNZ-YWZLYKJASA-N 329.440 4.008 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(COC(=O)[C@H](C)CC)CCC=C(C)CC[C@@H]12 2356485079 RPZZCZXZKOSGHY-FHLIZLRMSA-N 332.440 4.120 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(=O)[C@@H](C)CC)C[C@@H]12 2356572620 HNBSPEQFYAYDLE-VIBAHUMZSA-N 332.440 4.119 30 1 EIEF C=C(C)[C@@H]1C[C@@]23[C@H](O[C@H]2O1)[C@](C)(Cl)C=C(Br)C3(C)C 2356672245 BGXXYVUFQBVGSR-LTDFUNFTSA-N 347.680 4.379 30 1 EIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@@]1(O)C(=O)C=C(C)C1=O 2356795127 IIOSVAZNNYCZFM-IMAQQZIHSA-N 330.468 4.005 30 1 EIEF O=[N+]([O-])c1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1 6343834 HTAIILREQVWDQO-VXLYETTFSA-N 326.743 4.242 30 1 EIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2n1cncn1 13520580 OPPZNEHAUJDDQH-OEUJLIAZSA-N 337.467 4.261 30 1 EIEF C[C@]12CC[C@@H]3C4=CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@]21CCC(=O)O1 253809402 YNPKYBDWUNXLBC-MTFRMWQMSA-N 326.436 4.124 30 1 EIEF CCCOc1ccc(C(=O)O)cc1C#Cc1cc(Cl)ccc1OC 587900696 PRMBHMWMUDXHHH-UHFFFAOYSA-N 344.794 4.235 30 1 EIEF C=CC[C@H](OC)[C@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2 101355496 AOUKQWFJPNRGAH-BBWFWOEESA-N 326.267 4.206 30 1 EIEF in-vivo CCCCOc1ccc(-c2nc(/C=N/c3nccs3)c(O)o2)cc1 101915111 QSXVMWZJGVDGJR-YBFXNURJSA-N 343.408 4.433 30 1 EIEF C=C1[C@H](OC(=O)C(C)C)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)OC)C[C@@H]12 2356743164 HWJXIQOVPKWQOC-KXENWXKVSA-N 336.472 4.136 30 1 EIEF N#Cc1cnc(C(=O)[C@@H]2CCc3cc(-c4ccccc4)ccc3C2)o1 71296728 VEICONFMSQRYSW-GOSISDBHSA-N 328.371 4.201 30 1 EIEF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C#N 299845301 MIYJXPUOXINHAB-UKBVDAKRSA-N 329.484 4.099 30 1 EIEF CC(C)(S)C[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610435 CFTRMPJZHKTNTC-DNVCBOLYSA-N 344.432 4.211 30 1 EIEF C=CC[C@@](C)(N)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587257680 JKUNQEPZUXMHGE-GFCCVEGCSA-N 337.267 4.351 30 1 EIEF C=CCC(=O)NCCc1c(Cc2ccccc2)oc2ccc(OC)cc12 13474362 XMTSESOIXWPAFE-UHFFFAOYSA-N 349.430 4.267 30 1 EIEF COc1cc2c(c(O)c1C(=O)/C=C/c1ccccc1)C=CC(C)(C)O2 14615956 VLSXHSGQICXETC-MDZDMXLPSA-N 336.387 4.481 30 1 EIEF CC[C@H](c1ccc(O)cc1)[C@@H](CC(=O)C[N+]#N)c1ccc(O)cc1 28757658 CMZLPKLGQGPZAR-MOPGFXCFSA-O 325.388 4.187 30 1 EIEF Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccc(F)cc2F)n1 29126013 OMBMNERZWLKGRG-UHFFFAOYSA-N 336.263 4.340 30 1 EIEF C[C@H]1[C@H](c2ccccc2)O[P@@](=O)(O[C@@H](C#N)c2ccccc2)N1C 31905411 GYRYPIPDIMXQEW-SWLSSDSJSA-N 342.335 4.468 30 1 EIEF CO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(SC)cc1 103521368 UQWAYOAQWLHTGK-DOMQTXCISA-N 343.448 4.390 30 1 EIEF CCCCC[C@H](O)/C=C/C1=C(C/C=C\CCCC(=O)OC)C(=O)CC1 164999579 NRVBCMCVYOLSIM-NLCJXGPTSA-N 348.483 4.433 30 1 EIEF N#Cc1ccc2c(C(=O)c3cc([N+](=O)[O-])ccc3Cl)coc2c1 587277699 CTHRZUAQCDSOIW-UHFFFAOYSA-N 326.695 4.097 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(OCC(F)(F)F)cn1 587913797 IIQQGUWZGRHERA-UHFFFAOYSA-N 341.716 4.085 30 1 EIEF N#Cc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC1CCC1)CC3 13532294 UNHCJFJJYXMVDS-RCZSKKKRSA-N 334.463 4.057 30 1 EIEF N#Cc1cccc(-c2nc(Nc3cccnc3)sc2-n2ccnc2)c1 28525372 PWPMYBIVOMROSC-UHFFFAOYSA-N 344.403 4.006 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc2c(C(N)=O)cccc12 587910423 ZWWAPRQHYSPKMO-UHFFFAOYSA-N 335.790 4.001 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(C2(C(=O)O)CC2)c1 587916584 NVRFBANVQRWZRQ-UHFFFAOYSA-N 344.769 4.004 30 1 EIEF O=C(O)CCCC#CC#CCCCC/C=C/C#C/C=C\Br 38618570 ILLQTNBLZVKTRJ-MRASAHJLSA-N 347.252 4.277 30 1 EIEF Cc1cc(F)ccc1/N=C1\CC(=O)/C(=C\c2c[nH]c3ncccc23)O1 473180272 CIUXINGXNDQWMS-ULXHKRLSSA-N 335.338 4.071 30 1 EIEF N#Cc1cc2nc(-c3csc4c3CCOC4)[nH]c2cc1C(F)(F)F 587031145 BCSWSTDKNSVHNV-UHFFFAOYSA-N 349.337 4.255 30 1 EIEF C=CC[C@@]1(C#N)C(=S)N=C(C)/C(=C(\O)OCC)[C@H]1c1ccccc1 1268683 DFAJGWBDCFUYPP-VKSIOJOGSA-N 340.448 4.464 30 1 EIEF CC(C)Sc1nc([C@H](C#N)c2cccc3ccccc23)cc(=O)[nH]1 40584533 SGZDXSNEGBXUKC-MRXNPFEDSA-N 335.432 4.079 30 1 EIEF S=C(N/N=C/c1ccc2ccccc2n1)Nc1ccc(Cl)cc1 49784533 JGNGTEFFQNBOLQ-YBFXNURJSA-N 340.839 4.209 30 1 EIEF C=CCOc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1OC 95563459 QOTRBIUGAVJGDU-AWEZNQCLSA-N 326.396 4.143 30 1 EIEF N#Cc1cc(-c2c[nH]c3ncccc23)cc(NCc2ccccc2)n1 95584337 CDIKGEZAKNILOY-UHFFFAOYSA-N 325.375 4.109 30 1 EIEF O=C1/C(=C/c2ccc(-c3ccccc3)cc2)Oc2cc(O)cc(O)c21 169338817 RSJKPGNQABXGLD-GRSHGNNSSA-N 330.339 4.381 30 1 EIEF N#Cc1cc2nc(/C=C\c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c2cc1C#N 587047313 GFWFZJMGJJPRTB-RQOWECAXSA-N 349.737 4.038 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C)c2[nH]c(=N)sc2c1 587920137 AYZONZBBQBOQOG-UHFFFAOYSA-N 328.824 4.079 30 1 EIEF CCCN(CCC)C(=S)SC1=C(C)C(=O)c2ccccc2C1=O 1857636791 WWSUYTVURIFVAY-UHFFFAOYSA-N 347.505 4.480 30 1 EIEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)[C@@H](O)CC[C@]2(C)[C@@H]1CCc1ccoc1 2356431028 ZHVWGAYOXLXIHW-BBPUYGCGSA-N 346.467 4.135 30 1 EIEF Cc1ccc(C#N)c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1 84232 FBIGHKWHILDJQV-UHFFFAOYSA-N 342.811 4.257 30 3 EIEF O/N=C(/c1cccnc1Oc1ccc(F)cc1)N1Cc2ccccc2C1 72185903 LZJMOQFAPXJBAT-NMWGTECJSA-N 349.365 4.165 30 1 EIEF C#CCCCOc1cc(C)c2c(=O)c(-c3nc(C)cs3)coc2c1 103298659 QZMKSGOUCVZMJM-UHFFFAOYSA-N 339.416 4.326 30 1 EIEF N#Cc1cc2nc(-c3ccc(-c4nccs4)cc3)[nH]c2cc1C#N 587024183 XVTCFKODMMMWHU-UHFFFAOYSA-N 327.372 4.097 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C#N)cc2)N1 587730582 FZAQTIUKFWEGAO-DYZYQPBXSA-N 345.215 4.083 30 1 EIEF C#Cc1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587821698 XBECVRBFQLIPQN-BBATYDOGSA-N 344.227 4.193 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(NN)c(Cl)c1 587903890 UDKSMIPRUUNRDK-UHFFFAOYSA-N 341.625 4.341 30 1 EIEF Nc1nc(N2CCCCC2)sc1C(=O)/C=C/c1ccc(Cl)cc1 1857649854 PUBGYRYCKUTJHI-RMKNXTFCSA-N 347.871 4.265 30 1 EIEF CC(C)(C#N)c1cc(Cn2cncn2)cc(Sc2ccccc2)c1 473136949 VQGQIJBFJLZQES-UHFFFAOYSA-N 334.448 4.279 30 1 EIEF N#Cc1ccc2c(C(=O)c3ccc(-c4csnn4)cc3)coc2c1 587279013 DDNZKFQZMRCKMG-UHFFFAOYSA-N 331.356 4.054 30 1 EIEF C=CCc1cccc2[nH]c(-c3ccc([C@H]4C[C@@H]4C(=O)OC)cc3)nc12 587787896 XJKFVCWKIIJGNL-SJORKVTESA-N 332.403 4.235 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc([C@H]2CCCN2)c1C 587899287 AKRLSRGGKZGXMV-LJQANCHMSA-N 325.839 4.481 30 1 EIEF Cc1ccc(C(=O)/C=C/c2nc3cc(-n4cccn4)c(F)cc3[nH]2)cc1 587964612 ACURMWPAMSTROS-BQYQJAHWSA-N 346.365 4.092 30 1 EIEF CCOC(=O)c1ccc(NC=C2C(=O)[C@@]3(C)CC[C@H]2C3(C)C)cc1 2356317965 GJKXZQDMMOKRQJ-OXQOHEQNSA-N 327.424 4.184 30 1 EIEF CC1=CCC[C@@H]2[C@@H]1CC[C@@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(O)C1=O 2356804975 VCBUBTVUVSYIHM-ZCVOSGHJSA-N 330.424 4.191 30 1 EIEF COc1ccccc1-c1[nH]nc2nccc(-c3ccc(C#N)cc3)c12 206052695 IXQYEMYHVYGFED-UHFFFAOYSA-N 326.359 4.172 30 3 EIEF CCOc1ccc(C#Cc2ccc([C@@H](C)NC(=O)C3(C)CC3)cc2)cc1 113413685 BIYXBQZOLIJKRM-QGZVFWFLSA-N 347.458 4.462 30 1 EIEF N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1cc2ccccc2o1 200843435 MEGJUAXITVNXGC-UHFFFAOYSA-N 344.326 4.166 30 1 EIEF N#Cc1nc(Cl)cc2nc(-c3csc4ccc(O)cc34)[nH]c12 587032406 JVWSODFFRSBNDD-UHFFFAOYSA-N 326.768 4.070 30 1 EIEF Cc1ccc(-c2nc3ccc(F)c(Br)c3[nH]2)cc1C#N 587187567 GSLHIWSCPJDCHF-UHFFFAOYSA-N 330.160 4.312 30 1 EIEF CCOC(=O)/C=C/c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905653 DBOXADIIVBFIAP-UKTHLTGXSA-N 340.806 4.325 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(CCCC(=O)O)s1 587920518 GPLCIDZVKPLNFJ-UHFFFAOYSA-N 334.824 4.217 30 1 EIEF O=C1/C(=C/c2cc(-c3ccc4c(c3)OCO4)n[nH]2)CCc2ccccc21 1857750457 JQGBTMHZCOREOW-OQLLNIDSSA-N 344.370 4.018 30 1 EIEF CSc1ccc(CN2CC[C@@](C)(Oc3cccc(C#N)c3)C2)cc1 61905867 IVRRTYGKZPQSMO-HXUWFJFHSA-N 338.476 4.324 30 3 EIEF O=C1CCCC2=C1[C@@H](c1cc([N+](=O)[O-])cs1)C1=C(O)CCCC1=N2 26658750 WXRBQGWFUMAQKC-KRWDZBQOSA-N 344.392 4.198 30 1 EIEF O/N=C(\NCc1cccs1)c1ccc(Oc2cccc(F)c2)nc1 72103827 UKIDXELAAFQNMR-UHFFFAOYSA-N 343.383 4.000 30 1 EIEF CCO/C=C(\C(C)=O)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587107219 QVLRXAHYZBUCDZ-LDADJPATSA-N 343.382 4.413 30 1 EIEF COC(=O)[C@@H]1CCC2=C(C)C(=O)C[C@@H]3[C@@H]4C(C)(C)CC[C@]4(C)C[C@]213 2356444249 PYIWJULOBQCXEN-OJSCBBQISA-N 330.468 4.308 30 1 EIEF C#C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13671397 BTFYOTXZQOCKIO-MSVGXNASSA-N 330.512 4.000 30 1 EIEF Cc1ccc2c(c1)sc1c(=O)[nH]c3ccc(/C(N)=N\C(C)C)cc3c12 28471974 PMRSQLTUXLXRKY-UHFFFAOYSA-N 349.459 4.318 30 1 EIEF CC(=O)/C=C/c1ccc2c(c1)-c1[nH]c3ccc(F)cc3c1CC(=O)N2 28966767 VJYIMDNZMIERQI-NSCUHMNNSA-N 334.350 4.071 30 1 EIEF C=C(CCC1CCCCC1)[C@H](O)Cc1c(O)cc(C)c(C=O)c1O 66073823 XXGWIUHKOOBSSM-GOSISDBHSA-N 332.440 4.039 30 1 EIEF C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCCCCC#N 100871170 XKDFSTVBCWLGSK-ORYQWCPZSA-N 326.484 4.390 30 1 EIEF N#Cc1cccc2[nH]c(C(=O)c3c(Cl)ccc(F)c3Cl)nc12 587133649 XVCGKYJADWEALK-UHFFFAOYSA-N 334.137 4.111 30 1 EIEF C[C@@H](C#N)c1cccc(-c2nc3ccnc(Br)c3[nH]2)c1 587189128 YKPTWMJIBKEVKD-VIFPVBQESA-N 327.185 4.014 30 1 EIEF Cc1c(Br)ccc2[nH]c(C=NOCc3ccccc3)nc12 587191213 VPVUMZKGBWRKRF-UHFFFAOYSA-N 344.212 4.185 30 1 EIEF C#CCN(NC1=CCCC1)c1nc(-c2ccc(Cl)cc2)cs1 958043849 ZXMZXLYMJNXCOQ-UHFFFAOYSA-N 329.856 4.476 30 1 EIEF C=C1C[C@@]23CC[C@@H]4[C@H](CC[C@H](OC(C)=O)[C@]4(C)C(=O)O)[C@@H]2CC[C@H]1C3 2356773088 QOQPCZYHTOJYFS-QYTBRSQESA-N 346.467 4.192 30 1 EIEF CN(/C(=N\O)c1ccc(Oc2ccc(F)cc2)nc1)C1CCCCC1 72100863 WQKVAHSZCKFWLK-QOCHGBHMSA-N 343.402 4.413 30 1 EIEF CC(C)COc1ncccc1/C(=N/O)N[C@@H]1C[C@@H](C)CC(C)(C)C1 72183632 YGTBROMBDBRYBK-HUUCEWRRSA-N 333.476 4.057 30 1 EIEF CCCc1c(O)ccc2c1O[C@](C)(/C=N/Nc1ccccc1)CC2=O 587472174 YJYKQCWEGJHCGG-DZSVRRGNSA-N 338.407 4.167 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2c(C)noc2N)cc1 587906504 IJFUVCRHTYUQPE-UHFFFAOYSA-N 338.794 4.294 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnn(-c2ccccc2F)c1 587916059 BJNWMUPOSMBSRW-UHFFFAOYSA-N 326.758 4.073 30 1 EIEF CCCCC[C@H](O)C=C[C@H]1O[C@H]1CC=CCC=CCCCC(=O)O 2356446352 GELFSVXLSDZDHE-GBESFXJTSA-N 336.472 4.399 30 1 EIEF CCC=CC[C@@H](O)C=CC1=C(CC=CCCCC(=O)O)C(=O)CC1 2356455028 DQRGQQAJYRBDRP-QGZVFWFLSA-N 332.440 4.121 30 1 EIEF CC[C@@H]1OC(=O)[C@H](C)C(=O)C(C)=C[C@H](C)C[C@@H](C)C(=O)CC[C@H]1C 2356516898 ODJJRJLSIKJGKE-VEGMONKWSA-N 336.472 4.121 30 1 EIEF C[C@@H]1[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32CN1C 2356687352 MOFIISLONAFSNR-LNLPUAQXSA-N 327.512 4.449 30 1 EIEF C[C@H](/C=C1\CC[C@H](CN(C)C)C1=O)c1cccc(Br)c1 5808289 ZCXKEIJDAVGZPW-BZOBAROVSA-N 336.273 4.020 30 1 EIEF CC1(C)[C@@H]2CC=C(/C=N/N=C(\S)NCCc3ccccc3)[C@@H]1C2 101741131 IIRMCTVTKUCPIJ-NSFJBHPKSA-N 327.497 4.083 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(Cl)ncnc2c1 587907188 GCFPPTAUGMEUMF-UHFFFAOYSA-N 329.186 4.345 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc2c(C(=O)O)coc12 587911915 XMHSSSZZSHNRJS-UHFFFAOYSA-N 326.735 4.193 30 1 EIEF CCCCCCCN1[C@@H]2CC[C@@H]1CC(c1cccc(C(N)=O)c1)C2 1772573572 WFRDJXWKISASKT-WOJBJXKFSA-N 328.500 4.466 30 1 EIEF Cc1n[nH]c2c1[C@H](c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2 4009652 WYBRFXSHAXWYIZ-INIZCTEOSA-N 325.387 4.058 30 1 EIEF C=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCN(C)C=O 13379455 XUIDYMLQEWHORM-UHFFFAOYSA-N 349.272 4.025 30 1 EIEF biogenic C=C1[C@H](O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@@H]1C3 37539035 YTLCFXIFEIWKEL-WHCUZVCWSA-N 332.484 4.099 30 1 EIEF biogenic C[C@@]1(CCCF)OC(=S)Nc2ccc(-c3ccc(C#N)[nH]3)cc21 49089429 WFTKAYFSQWLZBZ-KRWDZBQOSA-N 329.400 4.245 30 1 EIEF C[C@H]1C=C[C@H](C)N1/C(=N\O)c1ccc(Oc2ccc(Cl)cc2)nc1 72185054 QAOJWEDYRDPELP-RFDBPBPCSA-N 343.814 4.312 30 1 EIEF CCCC(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253930916 ZIZRSVHTMRKGGZ-KQDIIUDESA-N 343.511 4.271 30 1 EIEF Cc1cc(Br)c2[nH]c(-c3ccc(C#N)c(F)c3)nc2c1 587144967 SXSOSUQTCFSYLD-UHFFFAOYSA-N 330.160 4.312 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C#N)cc2)N1 587730583 FZAQTIUKFWEGAO-QGHHPUGFSA-N 345.215 4.083 30 1 EIEF CCc1ccc(Oc2ncccc2/C(=N\O)NC2CCCCC2)cc1 72184264 FYSYTAFRMPHKOC-UHFFFAOYSA-N 339.439 4.494 30 1 EIEF CO/C(=N\c1ccccc1)C1=C(O)C(C)(C)Oc2ccc(C#N)cc21 100839734 AZIIJSSXDNISII-QOCHGBHMSA-N 334.375 4.375 30 1 EIEF CC(=O)[C@@H](C#N)C(=O)Nc1ccc(-c2ccccc2Cl)c(Cl)c1 169686256 QMGYKHQZTXOTFK-CQSZACIVSA-N 347.201 4.328 30 1 EIEF N#Cc1cc2nc(C34CCC(CO)(CC3)CC4)[nH]c2cc1C(F)(F)F 586895461 IIXSOVUUYLSLLS-UHFFFAOYSA-N 349.356 4.038 30 1 EIEF C(#CCO[C@@H]1CCCCO1)CCCCCc1nc2ccccc2[nH]1 586911054 UZWNCOHKTWCNRQ-FQEVSTJZSA-N 326.440 4.212 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Br)ccc1O 587901143 WQQRHJGJQWGNNM-UHFFFAOYSA-N 337.600 4.217 30 1 EIEF CCOc1c(N)cc(C#Cc2cc(Cl)ccc2OC)cc1Cl 587903536 IMRWCSNMDAMJSW-UHFFFAOYSA-N 336.218 4.383 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2C[C@H]2C(=O)O)c(F)c1 587916204 FBGYBAAXSVDMHG-JKSUJKDBSA-N 344.769 4.076 30 1 EIEF O=C(NO)c1ccc(CN2c3ccccc3Sc3ccncc32)cc1 1857567266 JALXZIPZOQJDCA-UHFFFAOYSA-N 349.415 4.004 30 1 EIEF C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)OC)[C@@H]4CC[C@@]3(C2)[C@@H]1O 2356628604 YTLCFXIFEIWKEL-JXVIKTFJSA-N 332.484 4.099 30 1 EIEF O=C1CCC2=C1[C@H](c1cccc(Cl)c1)c1cc3c(cc1N2)OCO3 45496318 MOGPKIGVNNEBHJ-GOSISDBHSA-N 339.778 4.243 30 1 EIEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@]1(C)O[C@@H]13 71296818 PFHFFBXCOLMJKE-VQQVIHLBSA-N 332.484 4.340 30 1 EIEF C=C1OCc2c1cc(OC)c(CC=C(C)CC(=O)C=C(C)C)c2O 2356537250 LSOHVISLXBAOJE-UHFFFAOYSA-N 328.408 4.316 30 1 EIEF COc1ccc(C(=O)/C=C/c2ccccc2Cl)c(OC)c1OC 27518818 QPKRDGBGBCVRHG-CSKARUKUSA-N 332.783 4.262 30 1 EIEF CO/N=C1/C(c2c(O)n(C)c3c(Cl)cccc23)=Nc2ccccc21 40567080 ZUKUEKIRUBZKRS-RCCKNPSSSA-N 339.782 4.022 30 1 EIEF C[C@@H]1C2=C(C[C@@H](c3cccc4ccccc34)CC2=O)OC(=N)[C@@H]1C#N 169724137 XWUCDOJCQROEMT-RVSPLBMKSA-N 330.387 4.324 30 1 EIEF Cc1ccc(C(C)C)c(OC(=O)[C@@]2(COCc3ccccc3)CO2)c1 238782896 JLMWQJCKKGMBQW-OAQYLSRUSA-N 340.419 4.010 30 1 EIEF CO[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1C(C)=O 255271764 UNYWMEDBUCKKSG-BZDFKLGJSA-N 344.495 4.348 30 1 EIEF N#Cc1nc(Cl)cc2[nH]c(-c3ccc(-c4ccccc4N)cc3)nc12 587250837 QHFJEDBZIPIRNY-UHFFFAOYSA-N 345.793 4.399 30 1 EIEF COc1ccccc1[C@@]1(CC#N)c2c(F)cccc2C[C@@H]2CCCN21 963094133 BLEPTQDADFCUOA-KKSFZXQISA-N 336.410 4.012 30 1 EIEF C#CCOc1ccc2c(c1)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)[C@H]1CC2 1857539404 BIIQTNVKHZMCNZ-NFBKMPQASA-N 346.474 4.151 30 1 EIEF C=C1CC[C@@H](OC(=O)C(C)=CC)[C@@]2(C)CC[C@@H](C(=C)C(=O)OC)C[C@@H]12 2356504841 HFXJNUBTMKHGTC-IIMDRIAPSA-N 346.467 4.366 30 1 EIEF C=C[C@](C)(O)CC[C@]1(C)C2=C([C@H](OC)[C@@H](O)[C@@H]1C)C(C)(C)CCC2 2356730498 MOSBXEUBWDRPSK-HBCHPYAZSA-N 336.516 4.242 30 1 EIEF C=C[C@]1(C)CC2=C(O)C(=C)[C@]34O[C@]3(CCCC4(C)C)[C@]2(C)[C@H](O)C1 2356734777 UDLBJHXKJBZALJ-CMWLGVBASA-N 330.468 4.440 30 1 EIEF COc1ccc(N=C2c3ccccc3C(=O)c3ccccc32)cc1O 34093547 XFXVKITUMQWGBS-UHFFFAOYSA-N 329.355 4.114 30 1 EIEF CCc1nc(N)nc(N)c1C#C[C@@H](C)c1ccc(-c2ccccc2)cc1 169308647 FVPBFFSSCFYKLN-OAHLLOKOSA-N 342.446 4.026 30 1 EIEF CCOc1ccc(C#Cc2ccc([C@H](C)NC(=O)[C@@H]3C[C@@H]3C)cc2)cc1 169706270 WHTBJKTZXSQRDF-PNLZDCPESA-N 347.458 4.318 30 1 EIEF C=C(C)COc1cccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587441943 VOMFVJPFAGSUCM-DYESRHJHSA-N 336.387 4.139 30 1 EIEF Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2[C@@H]1CC[C@@H](O)C1 1857632695 XYTUDCUELUNZBW-IAGOWNOFSA-N 345.446 4.465 30 1 EIEF COC1=CC(=O)c2ccc(C(C)C)cc2[C@]1(C)C1=NC(C)(C)CO1 5733767 SXVTZUIOZUWBMW-FQEVSTJZSA-N 327.424 4.002 30 1 EIEF O=C(/C=C/c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O 5948683 DSRXGQBADCHUPV-JXMROGBWSA-N 326.735 4.048 30 1 EIEF Oc1cc([C@@H](O)[C@@H]2O[C@H]2c2ccccc2)ccc1Oc1ccccc1 85812747 CCLMXUULUZEKRQ-HKBOAZHASA-N 334.371 4.358 30 1 EIEF CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1Sc1ccccc1 473095798 XTAGJHBSEWJYBQ-IBGZPJMESA-N 336.412 4.133 30 1 EIEF Cc1cc(Br)cc2nc(COc3ccc(C#N)cc3)[nH]c12 587189289 AYYFVPCFGVISKN-UHFFFAOYSA-N 342.196 4.085 30 1 EIEF CC[C@H](C#N)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341221 WRJISSQARADTLO-CFSSXQINSA-N 339.366 4.199 30 1 EIEF COc1ccc(Cl)cc1C#CCc1ccnc(Br)c1 587898096 FJRAJGNGIGPEPX-UHFFFAOYSA-N 336.616 4.100 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(C(=O)C2CC2)c1 587915491 PHMCVAQSNSAKJS-UHFFFAOYSA-N 328.770 4.480 30 1 EIEF C=C1CC[C@@H](C)[C@](C)(CCC2=CC(=O)OC2)CC=CC=C1C(=O)OC 2356440973 ZEYCJSDKNCCDKH-IERDGZPVSA-N 344.451 4.288 30 1 EIEF C=C1C=C[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(=CC(=O)OC)CO 2356625476 NYSANASQZRWHDH-WAOWUJCRSA-N 332.484 4.433 30 1 EIEF O=C1C=CC=C/C1=C1/C[C@H](c2ccc(F)cc2)N(c2ccccc2)N1 103917428 GJIPIRFAYMRLJC-LNEUUDGLSA-N 332.378 4.231 30 3 EIEF C=C1C[C@@](COc2cccc3cccnc23)(c2ccccc2)OC1=O 22499 BCCOBGMYGPUEGU-OAQYLSRUSA-N 331.371 4.012 30 1 EIEF CCN1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1 39326758 ZCKCYCHKJNGWJE-JYFOCSDGSA-N 339.385 4.336 30 1 EIEF O=S(=O)(/N=C(\O)CCCCCc1ccccc1)Oc1ccccc1 84733805 UVQZLRMHGALDEK-UHFFFAOYSA-N 347.436 4.070 30 1 EIEF COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2CC=O)cc1 103176091 XRTBGHHLXIVTEU-JOCHJYFZSA-N 344.414 4.198 30 1 EIEF O=C(C/C=N/c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 169688854 CIKMXHLNCQJFBH-LICLKQGHSA-N 347.168 4.333 30 1 EIEF Cc1cc(Cl)ccc1C#Cc1nc2cc(C(F)(F)F)cnc2[nH]1 587066697 FVCXKNLVVVDMQQ-UHFFFAOYSA-N 335.716 4.338 30 1 EIEF FC(F)(F)Oc1ccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c2c1 587089587 DYXSMMGPWFVBHM-QMMMGPOBSA-N 336.594 4.385 30 1 EIEF CC[C@]1([C@@H](C)S)N[C@@H](C)Cc2cc(Br)c(F)cc21 587845324 QICLYOHXBJBUBN-ATEUNZGCSA-N 332.282 4.046 30 1 EIEF COC(=O)C1=CCC[C@@H]2[C@]1(C=O)CC[C@@H](C)[C@@]2(C)CCc1ccoc1 2356469771 AJHNDQNRUYYWRP-OBUJGBQQSA-N 344.451 4.343 30 1 EIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@@H]1[C@H](O)C(C)=CC2=O 2356716363 KNKNDFJJDANQJU-UASITTHNSA-N 344.495 4.203 30 1 EIEF CCCOc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 45286289 ORGIEVJOOKKXIL-JXMROGBWSA-N 342.391 4.094 30 1 EIEF Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)n[nH]c2=O)c(C)c1 95604208 DXJVOGRNKDRHNH-UHFFFAOYSA-N 346.390 4.103 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)NCCN)[C@@H]2CC[C@@H]1C3 103213982 OTYDJIZPASQCAH-IQHZCEOMSA-N 344.543 4.030 30 1 EIEF O=C(O[C@@H]1OC(O)=C(Cl)/C1=N/c1ccccc1)c1ccccc1F 104029929 UHFURTDDMRBBQX-LCJWNIEWSA-N 347.729 4.077 30 1 EIEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)N(C)C(=O)CC)cc2)cc1 142366818 GNJXROQSGGAWLZ-GOSISDBHSA-N 349.474 4.285 30 1 EIEF C=CCN(C)[C@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)c(Cl)c1 253809494 RGMOWELTIDGMOK-CVEARBPZSA-N 341.282 4.152 30 1 EIEF CCOC(=O)c1ccc(CC#Cc2cc(Cl)ccc2OC)cc1 587898251 HEPHJRIJBZQTPE-UHFFFAOYSA-N 328.795 4.120 30 1 EIEF C=C(C(=O)O)[C@@H]1C[C@@H]2O[C@H]1C/C(C)=C\CC/C(C)=C/CC[C@@]2(C)O 31898230 WNXYCXRMIDOLOU-OOHIBBTGSA-N 334.456 4.009 30 1 EIEF O=C(O)CCCC#CC#C/C=C/CC/C=C/C#C/C=C/Br 38792589 KQTFPHGJDWNEQY-TYHBFTGESA-N 345.236 4.053 30 1 EIEF C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)OC)[C@@H]2CC[C@H]1C3 473132704 USEXTQQYAGYNSQ-ZHPHXZAZSA-N 330.468 4.474 30 1 EIEF N#Cc1cc2[nH]c(C=NOCc3ccccc3)nc2cc1C(F)(F)F 587190248 LLVJBMMDKGDSCU-UHFFFAOYSA-N 344.296 4.004 30 1 EIEF N#Cc1ccc2c(c1)CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587509523 ZOULWWWJNILDAC-JOCHJYFZSA-N 329.399 4.244 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)F)c(O)c1 587914418 FPRSWSQZPOWMDP-UHFFFAOYSA-N 342.700 4.353 30 1 EIEF N#CCCCOc1ccc(OCc2cccc(Cl)c2)cc1C=O 1540691 MXYCKAMOLHBKPJ-UHFFFAOYSA-N 329.783 4.414 30 1 EIEF C/C(COc1c(-c2ccccc2)c(=O)[nH]c2cc(Cl)ccc12)=N\O 13761245 BDBRTTCJBZMFEZ-SRZZPIQSSA-N 342.782 4.077 30 1 EIEF C/N=C(/N)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 27998231 ZDMMCZALISIJBO-UHFFFAOYSA-N 346.430 4.180 30 1 EIEF C[C@]12CC[C@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@@]2(O)C(F)(F)F 253633339 JKIHSRJVVBRFBB-ARAZSQDJSA-N 342.401 4.422 30 1 EIEF N#Cc1ccccc1SCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586965477 YOCWVXHJQQGNMG-UHFFFAOYSA-N 345.330 4.048 30 1 EIEF CCCc1c(O)ccc2c1O[C@](CC)(c1ccc(C#N)cc1)CC2=O 587468618 JHAJPBALADVWQB-NRFANRHFSA-N 335.403 4.487 30 1 EIEF C=C1CC[C@@H]2[C@](CO)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1 2356659854 VVRSQBGCRLDCNK-MMKMLUHNSA-N 346.467 4.137 30 1 EIEF CCc1c(C)[nH]c2c1/C(=N/OC(=O)Nc1ccc(OC)cc1)CCC2 40575841 VYFHDXIFANGCFC-OQKWZONESA-N 341.411 4.183 30 1 EIEF CC1(C)C(=O)CC[C@@H]2C1=CC(=O)[C@@H]1[C@@]2(C)CC[C@]2(C)C(=O)CC[C@@]12C 255199871 BIPCUQFYNZSNMY-CQGZLEHPSA-N 342.479 4.293 30 1 EIEF C=CCn1cccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587752058 BKWGVBQFYUIBQZ-APPDUMDISA-N 349.247 4.199 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nnc(S)o2)cc1 587919107 SHFOEXUECDSWJX-UHFFFAOYSA-N 342.807 4.087 30 1 EIEF C=C1C(=O)O[C@@H]2CC(C(=O)O)=CCCC(C)=CCCC(C)=CC[C@H]12 2356806944 WBAJRHMNEUJKGC-QZTJIDSGSA-N 330.424 4.342 30 1 EIEF C[C@]12C=CC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21CCC(=O)O1 118932916 WSCJRPPRHYHIFU-LHZXLZLDSA-N 338.447 4.146 30 1 EIEF N#Cc1cccc2c1[C@@]1(CC2)c2ccsc2CCN1Cc1ccco1 962704182 JEDWWIMULJCOMQ-OAQYLSRUSA-N 346.455 4.461 30 1 EIEF C[C@H]1CC[C@]2(O)C=CC(=O)C=C2C2=C1COC1=C2CCCC1(C)C 2356580433 QZRUMXKEMZTWQG-ZSEKCTLFSA-N 326.436 4.004 30 1 EIEF C=CCN(CC#CC1=CCCCC1)Cc1ccc(OC)cc1OC 203471321 YARGLFWBHFCTNH-UHFFFAOYSA-N 325.452 4.196 30 3 EIEF CC(C)=CCOC1=C(CC=C(C)C)C(=O)c2cccc(O)c2C1=O 49070661 QFBHICQGNVCRDF-UHFFFAOYSA-N 326.392 4.364 30 1 EIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(C)s1 103523433 HVRALRCEDCAICU-XMGGNUPJSA-N 331.437 4.428 30 1 EIEF Cc1cc(C#Cc2nc3cc(Cl)cc(Cl)c3[nH]2)ccc1[N+](=O)[O-] 587262464 UOMUYAJHKZFCND-UHFFFAOYSA-N 346.173 4.486 30 1 EIEF Cc1nc(C(=O)N[C@@H](C)c2ccccc2)c(-c2ccc(C#N)cc2)s1 1857584050 MYKQTMGRHGZVHT-ZDUSSCGKSA-N 347.443 4.481 30 1 EIEF CCC(C)(C)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C#N 587622710 RWYTWXODMMGION-UHFFFAOYSA-N 331.217 4.366 30 1 EIEF COc1cccc(Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1 587929907 DJWZBPXZLIUUGP-UHFFFAOYSA-N 331.297 4.053 30 1 EIEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](C)(Cc2ccc(C#N)cc2)N1 962946199 KPQJVAKJMITXLV-HTAPYJJXSA-N 329.447 4.422 30 1 EIEF O=C(O)CCCC#CC#CC=CCCCCC=CC#CBr 2356601280 QEUOZGGZDVOBGG-UHFFFAOYSA-N 347.252 4.277 30 1 EIEF COc1ccc([C@H]2CC(=O)C(/C=N/Cc3ccccc3)=C(O)C2)cc1 307439 QENKGELGBHLNNH-FEMWLQECSA-N 335.403 4.225 30 1 EIEF O=C(/C=C/c1ccccc1Br)c1nc2ccccc2[nH]1 7135811 PEJUGBGUGDENSV-MDZDMXLPSA-N 327.181 4.222 30 1 EIEF COc1ccc2oc(=O)sc2c1C(=O)/C=C/c1ccc(Cl)cc1 28712324 CEJMNJJCENBRQY-QPJJXVBHSA-N 346.791 4.413 30 1 EIEF CCCCCCCc1cc(=O)c2c(CC(=O)OCC)cc(O)cc2o1 42921236 PTBADJJYGVHTHW-UHFFFAOYSA-N 346.423 4.117 30 1 EIEF biogenic CC(C)=CCC(=O)[C@]1(O)C(O)=C(CC(C)C)C(=O)[C@H]1CC=C(C)C 101681462 HGCDMHAYVCWOSZ-UZLBHIALSA-N 334.456 4.056 30 1 EIEF C[C@]1(/C=N/Nc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587512519 YLIPVRKGQDXPRO-XOWGOQOESA-N 334.419 4.387 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CS)(C(C)(C)C)N1 587841270 AGBPXFLWMLQTIQ-VFZGTOFNSA-N 346.309 4.294 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2cnccc2c1[N+](=O)[O-] 587902912 RXXLWABEOZOLJB-UHFFFAOYSA-N 338.750 4.205 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)ccc1CO 587913639 AIAQNXNNINXOHN-UHFFFAOYSA-N 340.728 4.260 30 1 EIEF Cc1ccc(C(C)C)c(OC(=O)[C@]2(COCc3ccccc3)CO2)c1 2356379145 JLMWQJCKKGMBQW-NRFANRHFSA-N 340.419 4.010 30 1 EIEF CC1(C)O[C@H]1CCC=CCOc1cc(=O)oc2cc3occc3cc12 2356601034 HCUAHWJLJNTQPG-SFHVURJKSA-N 340.375 4.432 30 1 EIEF CC[C@H](/C=C/C(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCO 85625196 VPPJHNRNBYICGA-OJXHRBAXSA-N 346.467 4.180 30 1 EIEF biogenic,in-vitro CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(F)c1 103532397 IPVWALJLDMGJDI-PJCCXHTNSA-N 343.398 4.443 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@@H](C#N)C2)N1 587739153 GCIXEQCHYIQBMM-GLKRBJQHSA-N 337.236 4.031 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)C[C@@H](OC(=O)C(C)=CC)C=C(C)CC[C@H]12 2356481976 DCXOHMAYUCNKNU-RCCFBDPRSA-N 330.424 4.039 30 1 EIEF C=CCCCCC#CC#CCCCCCC[C@@H]1C(=O)O[C@@H](C)[C@@H]1O 2356525408 ZKQDJNRSBPEBRO-UFYCRDLUSA-N 330.468 4.003 30 1 EIEF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1cn(CCC#N)nc12 28524919 DNLVYIGJMAWARZ-IIZPIQPGSA-N 347.462 4.072 30 1 EIEF CCOc1ccc(C#Cc2ccc([C@H](C)NC(=O)[C@H]3C[C@H]3C)cc2)cc1 261182020 WHTBJKTZXSQRDF-JLHGSKIFSA-N 347.458 4.318 30 1 EIEF CC(C)C[C@@]1(CC#N)N[C@H](C)Cc2cc(Br)c(F)cc21 587729407 CPGYIDZWJDDELN-BDJLRTHQSA-N 339.252 4.277 30 1 EIEF CCCNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(C)c1 587900605 OAZDKGHIFKDKGI-UHFFFAOYSA-N 341.838 4.197 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(C)cc(CO)c2c1 587908865 KDCRKRFSTSCLDC-UHFFFAOYSA-N 337.806 4.097 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(C(F)(F)F)c1 587913931 ORICJHVTZKQPIT-UHFFFAOYSA-N 325.717 4.349 30 1 EIEF C[C@@H]1CC[C@@]2(O)C=CC(=O)C=C2C2=C1COC1=C2CCCC1(C)C 2356580430 QZRUMXKEMZTWQG-LRTDBIEQSA-N 326.436 4.004 30 1 EIEF COc1cccc2c1[C@H](OC)n1c-2c2c3c(cc(C)cc31)C=CC2=O 13366681 RIHDHRTVCCUKQG-NRFANRHFSA-N 331.371 4.342 30 1 EIEF biogenic CN(C)C12C/C(=N\O)C([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 36377600 DNCKKEOERMCILA-MQUSBPQFSA-N 334.463 4.498 30 1 EIEF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C#N 299845298 MIYJXPUOXINHAB-FVRKDBNCSA-N 329.484 4.099 30 1 EIEF N#Cc1ncc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)s1 587020668 AGYPGCVHSLCAHL-UHFFFAOYSA-N 332.388 4.137 30 1 EIEF CCCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1CO 587903874 SHSNQBANSISYHX-UHFFFAOYSA-N 330.811 4.030 30 1 EIEF O=C1C(=O)c2ccccc2C(O)=C1CSc1ccc(Cl)cc1 4878046 QXGGYTCKICEBFY-UHFFFAOYSA-N 330.792 4.167 30 1 EIEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cc(C)c(O)c(C)c1)CC2 27555856 AZRBMUZUXKPTGN-CXUHLZMHSA-N 338.403 4.239 30 1 EIEF CO/N=C(\C)NCCCCCCCCCCCCN/C(C)=N/OC 28709047 LFYMZIRDLBTHLE-UHFFFAOYSA-N 342.528 4.026 30 1 EIEF Fc1ccc([C@H]2CCNC/C2=N\OCc2ccccc2Cl)cc1 66124445 PWWHZINPFBTHKF-XEFZIOHMSA-N 332.806 4.129 30 1 EIEF O=C1C[C@@H](c2ccco2)CC(O)=C1/C=N/c1cc(Cl)ccc1O 101728918 JGFKBJOFJYIEHR-XPAGJJBOSA-N 331.755 4.300 30 1 EIEF N#Cc1cc(Cl)c2[nH]c(CCc3cc(F)c(F)c(F)c3)nc2c1 587138878 ACPWTGCFALGBBH-UHFFFAOYSA-N 335.716 4.290 30 1 EIEF N#Cc1ccccc1COc1ccccc1-c1nc2cccnc2o1 1772598265 BQFPXNVGYAWJCJ-UHFFFAOYSA-N 327.343 4.340 30 1 EIEF S=C(N/N=C\c1ccnc2ccccc12)Nc1ccc(Cl)cc1 1857613417 GXKHOPACIGXNNR-JAIQZWGSSA-N 340.839 4.209 30 1 EIEF COC(=O)[C@@H]1CCC2=C(C)C(=O)C[C@@H]3[C@@H]4C(C)(C)CC[C@]4(C)C[C@@]213 2356444250 PYIWJULOBQCXEN-QJOYTUQESA-N 330.468 4.308 30 1 EIEF O=C(CCCCCCC(=O)Nc1cccc(-c2ccccc2)c1)NO 40914098 RDYLEVRHTUDZCQ-UHFFFAOYSA-N 340.423 4.138 30 1 EIEF in-vivo C=CC[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 49020117 PYORJEHJLCKTEA-XHMTVPDMSA-N 345.527 4.157 30 1 EIEF CCCCC[C@H](O)/C=C/C=C\C/C=C/C=C/C(=O)CCCC(=O)O 169345972 RIUDRKHGFDAKPO-CMYGWVMCSA-N 334.456 4.367 30 1 EIEF CC[C@@H](C#N)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73258087 VAAIZWFDRVDVQE-ZDUSSCGKSA-N 337.810 4.115 30 1 EIEF Cc1ncnc(C#N)c1-c1ccc(Oc2nccc3[nH]ccc23)cc1F 169705967 JETGOKIKQCGGMN-UHFFFAOYSA-N 345.337 4.131 30 1 EIEF COc1ccc([C@](C#N)(CC[C@@H]2CCCCN2C)C(C)C)cc1OC 474607000 IGHCTFOXLCUWPJ-RXVVDRJESA-N 344.499 4.386 30 1 EIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(C)cc1C 587900569 RIONVJHECZFKPY-UHFFFAOYSA-N 328.795 4.152 30 1 EIEF C[C@@H](O)C#C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13671383 OOKSFLKUAWWTCR-SDAJXFDFSA-N 344.539 4.390 30 1 EIEF O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(C#Cc2ccccc2)cc1 45286819 OSGLQLKJGXNGEB-JOCHJYFZSA-N 342.394 4.161 30 1 EIEF COc1cc(C(=O)c2coc3cc(C#N)ccc23)ccc1OC(C)C 587277963 BSTRJDMCKDVDEL-UHFFFAOYSA-N 335.359 4.331 30 1 EIEF C[C@@H]1[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32CN1C 2356584705 PSOQPSXOOXHHBU-LNLPUAQXSA-N 325.496 4.225 30 1 EIEF CC(C)(C)C#CCn1c(/C=[N+](\[O-])C2CCCCC2)nc2ccccc21 15934710 XGQRHGISRYKTKD-JLPGSUDCSA-N 337.467 4.348 30 3 EIEF C=C(C)[C@H]1CCC2=C[C@@H](OC2=O)[C@H](C(=C)C)c2cc(C(=O)O)c(o2)C1 1648535 MWPXGKCYXBBIKZ-XZOAIXRZSA-N 342.391 4.018 30 1 EIEF biogenic C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43[C@@H]3CS3)[C@H]1CCC2=O 253695818 ZSIYAFPOXRGFRA-LFMXGZDGSA-N 330.493 4.183 30 1 EIEF Fc1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1 586909644 HOAOVVPZCRLYGU-FQEVSTJZSA-N 344.430 4.352 30 1 EIEF N#Cc1cccc2[nH]c(-c3ccc(-c4ccccc4[N+](=O)[O-])o3)nc12 587265160 PKVDHJFMKMGHIH-UHFFFAOYSA-N 330.303 4.270 30 1 EIEF N#Cc1ccc(C(=O)c2c(C(F)(F)F)[nH]c3cccc(F)c23)cc1 587633591 HUIYSQXMLMUUNK-UHFFFAOYSA-N 332.256 4.428 30 1 EIEF C=C(C(=O)OC)[C@@H]1CCC(C)=CCC[C@](C)(O)C=CC[C@]2(C)O[C@H]2C1 2356522457 HRPMNAKVKOFOIM-ZFMNYDKASA-N 348.483 4.097 30 1 EIEF C=CCCCCCCCCCC[C@@H](C[C@H](O)CCO)OC(C)=O 2356584378 CLHNFVPWIBAYQN-MOPGFXCFSA-N 328.493 4.139 30 1 EIEF COc1cccc(/C=C2\CC[C@@](CCN(C)C)(C3=CCCC3)C2=O)c1 17198860 CUBWKNRVTLUZBR-WQEMPZKUSA-N 339.479 4.490 30 1 EIEF O=C1C=CC2(C=C1)OC[C@@H](c1cccc(-c3cccc(Cl)c3)c1)O2 96916822 RNIHYKFPJWBNEH-IBGZPJMESA-N 338.790 4.486 30 1 EIEF O=C(/C=C/c1ccc(NC(=O)Nc2cccc3ccccc23)cc1)NO 148540613 GTMJPAVGSFWBDU-JLHYYAGUSA-N 347.374 4.002 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(C)(C)S)N1 587847821 YOWNJURWTFSWJK-PSLIRLAXSA-N 346.309 4.436 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c2ccncc12 587910393 YLXVBRWRTGIXEH-UHFFFAOYSA-N 338.750 4.205 30 1 EIEF COC1=C/C(=C2/CC(c3ccco3)=Nc3ccccc3N2)C(=O)C=C1 104026303 GIADFJGKDVORPL-SAPNQHFASA-N 332.359 4.139 30 3 EIEF N#Cc1ccc(CN(Cc2ccc(F)cc2)Cc2cccnc2)s1 96270213 ANYBJMHRYDQOJI-UHFFFAOYSA-N 337.423 4.356 30 1 EIEF COc1ccc([C@@H]2CC(=O)C(/C=N/C3CCCCC3)=C(O)C2)cc1 103545506 WPPODFUYLIZRFM-PCXKXAPESA-N 327.424 4.357 30 1 EIEF COC(=O)/C=C(/C)CC[C@@H]1[C@H](C=O)CC[C@@H]2C(C)(C)C(=O)CC[C@]21C 238734822 DACGUBQMNPEIQM-NOLLGDNZSA-N 348.483 4.123 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCC(C#N)CC2)N1 587742252 QMKMGEQESRLMLH-VHTNMKBUSA-N 337.236 4.031 30 1 EIEF C#CCn1c(C)c([C@@H]2NCCc3ccc(F)c(C)c32)c2ccccc21 962142818 GDGDUPYKQUCZFJ-JOCHJYFZSA-N 332.422 4.266 30 1 EIEF COc1ccccc1C=NCCNc1ccnc2cc(Cl)ccc12 1857743965 RTKVTHPUCIVYSO-UHFFFAOYSA-N 339.826 4.428 30 1 EIEF CCc1oc([C@H](C)C2=C(C)C(=O)[C@@H](C)[C@H](C(C)C)O2)c(C)c(=O)c1C 85979897 CLPRMQVDBCAKIB-YFROIQMUSA-N 346.467 4.457 30 1 EIEF COCCc1ccc(Oc2ccnc(Nc3ccc(C#N)cc3)n2)cc1 96923776 SVTHTUGDZYKCIN-UHFFFAOYSA-N 346.390 4.073 30 1 EIEF CCCC1=C(C(=O)OC)[C@H](c2ccccc2Cl)[C@H](C#N)C(C)=N1 169724028 MQIWXSYBYIIVPE-CZUORRHYSA-N 330.815 4.265 30 1 EIEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@@H]1C[C@@H]3OC(C)=O 238734156 AEEKIKNDLRNSJD-JASYKLOUSA-N 346.511 4.489 30 1 EIEF N#Cc1nc(Cl)cc2nc(Cc3ccccc3C(F)(F)F)[nH]c12 587098099 NIUVWNLGNJWNCG-UHFFFAOYSA-N 336.704 4.093 30 1 EIEF CC[C@H](C#N)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341224 WRJISSQARADTLO-ORPRQENYSA-N 339.366 4.199 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(NC(C)=O)cc1F 587916001 ZYJXYXAMHOYARB-UHFFFAOYSA-N 331.774 4.154 30 1 EIEF CCCCC[C@H](O)C=C[C@@H]1C=CC(=O)[C@H]1CC=CCCCC(=O)O 2356603985 MYHXHCUNDDAEOZ-SQNIBIBYSA-N 334.456 4.056 30 1 EIEF C#C[C@]1(O)CC[C@@H]2[C@H]3C(=O)C=C4C(Cl)=CCC[C@]4(C)[C@@H]3CC[C@@]21C 61946675 IVKVYFCWVLOXRI-LZRWAHDBSA-N 344.882 4.225 30 3 EIEF O=C1CCN(Cc2ccccc2)C=C1c1ccc(Br)cc1 61969195 LBMWTEJWNUHEAL-UHFFFAOYSA-N 342.236 4.265 30 3 EIEF O=C1C=C2CCN(Cc3ccccc3)C[C@@]2(Cc2ccccc2)CC1 28953620 WJNYVLIWINIFFI-QHCPKHFHSA-N 331.459 4.411 30 1 EIEF C=C[C@](C)(O)CC[C@@]1(C)C2=C([C@H](OC)[C@H](O)[C@H]1C)C(C)(C)CCC2 96932714 MOSBXEUBWDRPSK-BOCLWZTGSA-N 336.516 4.242 30 1 EIEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@]34C[C@@H]5[C@@H](C[C@H]32)[C@]5(C)C4)[C@]1(C)C=O 102043621 DJWQSERDJVSXTP-VLRYTOMCSA-N 344.495 4.386 30 1 EIEF N#Cc1cc(O)cc(-c2nc3cc(Cl)cc(Br)c3[nH]2)c1 587191416 OUDSDNANHVWVKJ-UHFFFAOYSA-N 348.587 4.223 30 1 EIEF C=CCn1cccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587752141 BYJWRJMMFQJDAR-GTNSWQLSSA-N 349.247 4.199 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C=O)ccc1Br 587899822 FWOBCDNZWCCHEW-UHFFFAOYSA-N 349.611 4.323 30 1 EIEF C=C1CCC=C(C)CC[C@@H]2C[C@]2(C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@H]1O 2356687788 BFIVLCDXBCVJND-BKZNIZDZSA-N 330.468 4.328 30 1 EIEF CC(C)CN/C(=N\O)c1ccc(Oc2ccc3ccccc3c2)nc1 72101534 LGVJMXSMLYQSJN-UHFFFAOYSA-N 335.407 4.409 30 1 EIEF CC(C)(C)COc1ncccc1/C(=N/O)N1CCCc2ccccc21 72103804 YIRCLBWYIHHJMQ-PYCFMQQDSA-N 339.439 4.095 30 1 EIEF C/C1=C\CC[C@]2(C)C(=O)C(Cl)=C[C@@](C)(O)[C@H]2Cc2c(C)coc2C1 85980870 ICSLIUSMJIWYQL-GDTICEEESA-N 348.870 4.492 30 1 EIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)s1 103523438 HVRALRCEDCAICU-PQMNFKMDSA-N 331.437 4.428 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc2cnc(Cl)nc12 587911236 BEJRESTVACJBSX-UHFFFAOYSA-N 329.186 4.345 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1csc(=N)[nH]1 587920799 NHSIGRHGAAHDCO-UHFFFAOYSA-N 340.835 4.284 30 1 EIEF CC(C)(C)OCC(=O)Nc1ccc(-c2nc3cc(C#N)ccc3o2)cc1 45339805 AJCWYOXWXOQSGV-UHFFFAOYSA-N 349.390 4.120 30 1 EIEF C[C@@]1(c2ccc(C#N)c(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587504391 JAMJFNRXLCGGKU-NRFANRHFSA-N 335.378 4.457 30 1 EIEF COC(=O)C[C@]1(C)CC[C@]2(O1)C(C)=CC(=O)[C@H]1C(C)(C)CCC[C@]12C 2356481300 KUBAOQBRCXDAHO-WJMWBRGCSA-N 348.483 4.219 30 1 EIEF CCCCCC(=O)C1=C[C@@H]2c3c(ccc(O)c3C=O)C[C@@H]2C(C)(C)O1 13373579 URYRLKHCHORXCD-HOCLYGCPSA-N 342.435 4.303 30 1 EIEF biogenic CN1c2ccccc2C(=O)N(c2ccccc2)[C@H]1c1ccc(C#N)s1 95580948 GFRRRZQIQVJJEX-IBGZPJMESA-N 345.427 4.415 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(Br)cn1 587910880 XASDACCBOWSSFT-UHFFFAOYSA-N 336.616 4.214 30 1 EIEF CC=C=C[C@H](CCC)[C@]1([C@H](O)C=CCC=CCCCC(=O)O)CO1 2356306667 PKQPMJAEXYJODX-QKWAPEEUSA-N 334.456 4.021 30 1 EIEF COCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356389610 ANBNZGCOSNPFBV-LXIBVNSESA-N 344.495 4.350 30 1 EIEF C=CCc1cc(OC)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@H](C)O2 2356448820 QDGRQVBEDXPDFR-BUXKBTBVSA-N 342.391 4.039 30 1 EIEF Clc1ccc(NCc2ccc3cc2OCC#C/C=C\C#CCO3)cc1 28901233 LDUAKNXNPBWKRK-UPHRSURJSA-N 349.817 4.286 30 1 EIEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCC(C)(C)C4)[C@H]3C[C@H]12 82051356 MLRUBSJPPLKCGA-ACMVSEJYSA-N 345.527 4.423 30 1 EIEF Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882403 YIFCCVKZGIQMNV-UHFFFAOYSA-N 332.230 4.012 30 1 EIEF N#Cc1c(/N=C/c2c[nH]c3cccc([N+](=O)[O-])c23)sc2c1CCC2 653915947 DNAQKKXDOGSCRF-AWQFTUOYSA-N 336.376 4.249 30 1 EIEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@]2(O)C(=O)CC[C@@]21C 2356460761 IIJNLYZZSXXPOF-MOZXAAIJSA-N 344.495 4.084 30 1 EIEF C=C(C(=O)OC)[C@@H]1CCC(C)=CCC[C@](C)(O)C=CC[C@@]2(C)O[C@@H]2C1 2356522455 HRPMNAKVKOFOIM-RMVXJAJNSA-N 348.483 4.097 30 1 EIEF C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@H]1CCOC1=O 26577832 TUWQIUSCTGTJKO-TYFMXVJSSA-N 348.483 4.282 30 1 EIEF CC[C@@H](C)N(/C(S)=N/N=C/c1ccc([N+](=O)[O-])s1)[C@H](C)CC 27096524 YYOJZPHRYJKMCK-SCVIVROUSA-N 342.490 4.175 30 1 EIEF Cc1nn(-c2ccccc2)c(S)c1/C=N/c1ccc([N+](=O)[O-])cc1 101563191 BFXPBPUBZOFPQG-WOJGMQOQSA-N 338.392 4.128 30 1 EIEF N#Cc1cc(O)cc(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)c1 587189354 AWTKIXWZSHOGJU-UHFFFAOYSA-N 337.688 4.479 30 1 EIEF Fc1cc2nc(C=NOCc3ccccc3)[nH]c2cc1Br 587190595 PMSXWRRMKQSMNB-UHFFFAOYSA-N 348.175 4.015 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2C#N)N1 587733686 PJJDCETYNGCPHX-DYZYQPBXSA-N 345.215 4.083 30 1 EIEF CCCC[C@H](CC)CC(=O)C=C(C)C[C@H](CC)[C@H](O)CC(=O)OC 2356475873 SZCLBXFHUKXOSA-JENIJYKNSA-N 340.504 4.449 30 1 EIEF O=[N+]([O-])c1cccc(-c2ccc(/C=N\Nc3nc4ccccc4[nH]3)o2)c1 33547670 VIXZVMOUWRERLG-ODLFYWEKSA-N 347.334 4.177 30 1 EIEF CCCCCCCCCCCCC[C@H](O)C[C@H](O)[C@H](C)NC(C)=O 84707068 JBQVXCPCQLIHIG-IHPCNDPISA-N 343.552 4.324 30 1 EIEF N#Cc1ccc2c(C(=O)Cc3ccccc3Br)coc2c1 587279646 YXMLFFIBRHVRFI-UHFFFAOYSA-N 340.176 4.492 30 1 EIEF C=C1CCC[C@@]23C4=C(C[C@]2(C)[C@@H](C)CC[C@@]13C)C(=O)C=C(NC)C4=O 653788972 MRIKLIOUFBLIMW-ZTVIYSTHSA-N 339.479 4.111 30 1 EIEF CCC=CCC=CC[C@@H]1O[C@H]1[C@H](O)C=CCC=CCCCC(=O)O 2356424027 OBMDDWFJCHGNRL-HBFSDRIKSA-N 334.456 4.175 30 1 EIEF COc1cccc(C(=O)Oc2cccc(C#Cc3cccc(C)n3)c2)c1 28366426 QSGJAAHHFMNOFR-UHFFFAOYSA-N 343.382 4.018 30 1 EIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@H](O)CC[C@]4(C)[C@H]3C(=C)C[C@@]21CC 29050994 KHSTYBRWOBUUEM-KVWWBZGASA-N 340.507 4.231 30 1 EIEF C[C@H](N)C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1 53151249 XVFLFMHZTBIKTC-AWEZNQCLSA-N 336.416 4.426 30 1 EIEF N=C(N)N/N=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccccc1 64573458 PORKPOKRFKMVCF-MNAAYFIDSA-N 340.430 4.254 30 1 EIEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCCC(C)(C)C4)[C@H]3C[C@H]12 82051357 MLRUBSJPPLKCGA-ZPXGPAEQSA-N 345.527 4.423 30 1 EIEF C[C@]1(C(=O)O)CCC[C@]2(C)C3=C(CC[C@@H]12)C(=O)c1occc1CC3 85867999 LNCVWXIEKBWIDP-YSGRDPCXSA-N 328.408 4.396 30 1 EIEF O=C(O)CCc1ccc(C#Cc2ccccc2OC(F)(F)F)cc1 95594829 YJQCEASZGHVWRM-UHFFFAOYSA-N 334.293 4.002 30 1 EIEF N#Cc1cccc2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c12 587075312 HLQWXWUTOSMLEM-QGZVFWFLSA-N 336.826 4.425 30 1 EIEF CCCCCCCC(=O)NCCCc1nc2ccc(F)c(C)c2[nH]1 587228789 YHJMXSMNZXPHQK-UHFFFAOYSA-N 333.451 4.420 30 1 EIEF COc1cccc(C)c1-c1nc2cc(C#N)cc(Br)c2[nH]1 587787511 WFTWRLBCFRJCBK-UHFFFAOYSA-N 342.196 4.181 30 1 EIEF CCCCCCCCCCCCC(=CC(=O)O)[C@@H]1CCNC(=N)N1 2356356622 MNCKTRSMTZYPEE-KRWDZBQOSA-N 337.508 4.195 30 1 EIEF O=C(O)CCCC#CC#CC=CCCC=CC#CC=CBr 2356664150 KQTFPHGJDWNEQY-UHFFFAOYSA-N 345.236 4.053 30 1 EIEF CCCCCC(=O)OCc1ccc(C2=CC(=O)CC(C)(C)C2=O)cc1 61921086 GWMXHGOBZCDQBH-UHFFFAOYSA-N 342.435 4.262 30 3 EIEF CCc1cc2c(s1)Nc1ccc(F)cc1N/C2=N\CCCN(C)C 27993814 BXAIMHLNIYGRFX-UHFFFAOYSA-N 346.475 4.317 30 1 EIEF CCCC(=O)Nc1cccc(C(=O)/C=C/c2ccc(O)c(OC)c2)c1 28129627 LBCRDDMRQRQNEH-CSKARUKUSA-N 339.391 4.036 30 1 EIEF C=C1[C@@H](OC(=O)C=C(C)C)CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)O)C[C@@H]12 238768585 DALHBHBVKMUAGC-GWKKSSCLSA-N 334.456 4.358 30 1 EIEF COc1ccccc1[C@@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587508620 WRALHTAIPNRXBW-JOCHJYFZSA-N 347.414 4.348 30 1 EIEF C#CC1CCC2(CC1)N[C@H](C)Cc1ccc(F)c(Br)c12 587818369 RBEMEJZVMRYVJK-ZBFVHZJFSA-N 336.248 4.141 30 1 EIEF CCOC(=O)c1cc(F)cc(C#Cc2cc(Cl)ccc2OC)c1 587916031 ATOAKNMTYZWTCU-UHFFFAOYSA-N 332.758 4.064 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(CNC(C)C)c1F 587916792 UVKQOBNCIOWWQD-UHFFFAOYSA-N 331.818 4.386 30 1 EIEF Cc1ccc(C(=O)/C=C/c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc1 587967639 PQNBSFGBAQNSGS-VOTSOKGWSA-N 341.754 4.329 30 1 EIEF Cc1cc(/N=C(\Nc2nccs2)NC(C)(C)C)c2ccccc2n1 5419546 KMWVRIUVVAJITK-UHFFFAOYSA-N 339.468 4.487 30 1 EIEF Cc1ccccc1C(=O)C1=Cc2cc(Br)ccc2OC1 28526299 YZPLZGRRBQJXRW-UHFFFAOYSA-N 329.193 4.416 30 1 EIEF CCCC/C=N/CCCNc1ncc(C)c2c1c1cnccc1n2C 29395801 UATYBDXJPJCMIO-ZVBGSRNCSA-N 337.471 4.493 30 1 EIEF CCCCN(CCC#N)Cc1coc(-c2ccccc2OCC)n1 72185305 QQKGUDMMWPGJHE-UHFFFAOYSA-N 327.428 4.256 30 1 EIEF C[C@H]1[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]3(C2)CN1C 238730758 QVVMPBJPEWSQSL-DNLZEBEQSA-N 327.512 4.449 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H](C)CC[C@H]1C(C)(C)S)O2 587412487 ZKLHMVVGBMQFPK-DQNAHFDYSA-N 333.497 4.426 30 1 EIEF COC(=O)c1c(-c2ccc(C#N)cc2)[nH]c2ccc(F)c(Cl)c12 587630539 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586900405 BKZGAAYCKMTESU-MLGOLLRUSA-N 343.308 4.022 30 1 EIEF N#Cc1cc(F)ccc1-c1nc2c(Br)c(F)ccc2[nH]1 587158005 SUQQXYKYVDVESS-UHFFFAOYSA-N 334.123 4.142 30 1 EIEF Cc1ccc(CCc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1N 587250836 QGMWQKVUTQARRY-UHFFFAOYSA-N 344.340 4.129 30 1 EIEF CCCc1c(O)ccc2c1O[C@]1(CCC(F)(F)C[C@H]1C#N)CC2=O 587465306 HDKBIDOWDPIZPH-APPDUMDISA-N 335.350 4.008 30 1 EIEF C=CCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1C=O 587902319 QSSVRWMWQVSGGW-UHFFFAOYSA-N 326.779 4.126 30 1 EIEF COc1cccc(-c2c(C#N)c(=O)oc3c2ccc2ccccc23)c1 1857575524 QEXVVPVNLRSRRK-UHFFFAOYSA-N 327.339 4.493 30 1 EIEF C=C1C[C@]23COC(=O)C2=CCC[C@@H]3[C@]2(C)C[C@@H](c3ccoc3)OC[C@@H]12 2356464853 UXHYMHXWRGLCBB-NRVIEEGESA-N 340.419 4.203 30 1 EIEF Cc1ccc(C(=O)C2=Cc3cc(Br)ccc3OC2)cc1 28526889 IASLKUFRTDRQDT-UHFFFAOYSA-N 329.193 4.416 30 1 EIEF CCCCCCCCCCCCCCO[C@@H]1CC(=O)O[C@H]1CO 36079848 JDYPCURSEGHAJY-MSOLQXFVSA-N 328.493 4.381 30 1 EIEF C#CCC1(c2nc3cc(C#N)cc(Br)c3[nH]2)CCCCC1 586877820 QZOOLFIJRPBQBE-UHFFFAOYSA-N 342.240 4.422 30 1 EIEF C=C(CN(C)C)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 587191779 ZGRNCNGXOFSVQE-UHFFFAOYSA-N 334.448 4.414 30 1 EIEF Cc1cc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)c(C(F)(F)F)o1 587637302 GFNOTTKLLMASOV-UHFFFAOYSA-N 334.253 4.325 30 1 EIEF C=C(Br)[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587671311 QTBDPIJWSWWKFN-PWCHPLFNSA-N 349.041 4.072 30 1 EIEF CCCCCCCn1c(=O)c2ccccc2c2cc(C(N)=O)ccc21 1772626942 UZWPVWGVTNCCHJ-UHFFFAOYSA-N 336.435 4.224 30 1 EIEF C=C1C(CO)=CC[C@]2(C)c3ccc(C(C)C)c(OC)c3C(=O)C[C@@H]12 1772644591 VOFSDLUJAPEFDV-LAUBAEHRSA-N 326.436 4.158 30 1 EIEF C=C(C(=O)OC)[C@@H]1CC=C(C)[C@H](O)CCC(C)=CCC[C@]2(C)O[C@@H]2C1 2356538256 XVTNEMOULYSXGF-XCJLJZCSSA-N 348.483 4.097 30 1 EIEF C=C1[C@H](C)[C@@H](c2ccc(O)c(OC)c2)O[C@H]1c1ccc(O)c(OC)c1 2356702739 RHXVDBNZZTVOBN-KNMUDHKVSA-N 342.391 4.120 30 1 EIEF COC1=C2C=C(C(C)C)C(=O)C(O)=C2[C@]2(C)CCCC(C)(C)[C@H]2C1=O 2356833008 IEMVJPQWZLPYNR-CTNGQTDRSA-N 344.451 4.279 30 1 EIEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(CC(C)C)cc2)s1 36184982 AONYVAUCQWZHEB-CQSZACIVSA-N 342.464 4.010 30 1 EIEF CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(Cl)cc2Cl)C[C@@H]1C 40872822 RTGOOGMDTMZQQC-BJOHPYRUSA-N 342.222 4.077 30 1 EIEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)N3[C@H](C)C=C[C@H]3C)cn2)c1 72185489 YQEXSCYCZACPMI-BUWYAKEBSA-N 337.423 4.275 30 1 EIEF CCCCC/C=C\C[C@@H](O)/C=C/[C@H]1C(=O)C=C[C@H]1CCCC(=O)O 169622181 QSORPTYLBPEZGL-CQVQEQMBSA-N 334.456 4.056 30 1 EIEF CCCCC[C@H](O)C=C[C@H]1C(=O)C=C(O)[C@@H]1CC=CCCCC=O 2356312551 FYHDHGVOLHUOOG-RCCFBDPRSA-N 334.456 4.056 30 1 EIEF Sc1nnc(-c2ccc(Cl)cc2)n1/N=C\C=C\c1ccco1 15986537 ZTGMZSZSLXXWJU-IZUKZVJKSA-N 330.800 4.028 30 1 EIEF C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4c4oncc4C[C@@]5(C)[C@@H]3CC[C@@]21C 28015444 BHMGUHGTRPDBAN-BQKXTLAFSA-N 343.467 4.034 30 1 EIEF Cc1ccc(/C(=N/O)N[C@H]2C[C@@H](C)CC(C)(C)C2)c(OCC(C)C)n1 72184473 XFVREEICWIDCFI-ZBFHGGJFSA-N 347.503 4.365 30 1 EIEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CCC1=CC(=O)OC1 238762581 MHAKMDGRIRPMBD-SQBLYHGDSA-N 346.467 4.202 30 1 EIEF COC(=O)c1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1 586902190 VMDROJZHZVAEGY-UHFFFAOYSA-N 342.354 4.009 30 1 EIEF N#CC[C@@H]1CC2=C(CCC[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)O1 587506125 NNLQWHYVOQBLFP-QRQCRPRQSA-N 349.430 4.410 30 1 EIEF COC(=O)c1cc(Cl)ccc1C#Cc1cc(Cl)ccc1OC 587899509 BPUWNRGOEKEBQG-UHFFFAOYSA-N 335.186 4.188 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C)cnc1OCC(C)C 587902899 DQXUPBZXWLUBAP-UHFFFAOYSA-N 329.827 4.487 30 1 EIEF CC1CCC2(CC1)S/C(=N/CCNCc1ccccc1)NC2(C)C 1772575978 KPVBQRPGBOCQOG-UHFFFAOYSA-N 345.556 4.196 30 1 EIEF CCCCC[C@H](O)C=C[C@@H]1C(=O)C=C(O)[C@@H]1CC=CCCCC=O 2356312549 FYHDHGVOLHUOOG-KSZLIROESA-N 334.456 4.056 30 1 EIEF CC1=C[C@@H]2OCC(C)=C2CCC(C(=O)O)=CCC[C@]2(C)O[C@H]2CC1 2356384607 MRNXBWBKOQQJNE-BJLQDIEVSA-N 332.440 4.171 30 1 EIEF CCCC#CC#CC=C[C@@H](CCCCCCCC(=O)OC)OC(C)=O 2356438737 QIJROIKSYWAAGJ-FQEVSTJZSA-N 346.467 4.185 30 1 EIEF Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1F 38248634 OHTNGFRHJDYZSO-UHFFFAOYSA-N 343.764 4.216 30 1 EIEF CCCCCCCCCCCCCC[C@H](COC[C@@H](O)CO)OC 85809312 LMVRXHKEYGPTCX-VQTJNVASSA-N 346.552 4.462 30 1 EIEF N#Cc1cc(Br)c2[nH]c(-c3ccc(O)cc3Cl)nc2c1 587054419 KPBJPWSRTUPYOK-UHFFFAOYSA-N 348.587 4.223 30 1 EIEF N#Cc1ccc2c(C(=O)c3ccccc3Br)coc2c1 587279662 ZNIFBYYERDYRNK-UHFFFAOYSA-N 326.149 4.298 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](C#N)c1ccc(Cl)cc1)O2 587377018 FROORSQQJZVZNY-BEFAXECRSA-N 340.810 4.262 30 1 EIEF CCCc1c(O)ccc2c1O[C@@](C)([C@H](C#N)c1ccccc1)CC2=O 587467195 DSMNIYWDMOPKIB-DYESRHJHSA-N 335.403 4.376 30 1 EIEF COc1ccc(Cl)cc1C#Cc1nc(N)c(Cl)cc1Cl 587910911 YLZBFMOFYZDZBU-UHFFFAOYSA-N 327.598 4.032 30 1 EIEF CCCCCCCc1nc2nc(-c3ccc(Cl)cc3)cc(=O)n2[nH]1 1857585428 MGYODFSJJJZJGF-UHFFFAOYSA-N 344.846 4.251 30 1 EIEF CCCCCCC=CCCC[C@H](CC[C@@H](C(=O)O)[C@@H](C)O)CNC 2356359251 GVIOMEAINPFIEI-GUDVDZBRSA-N 341.536 4.381 30 1 EIEF CC[C@H]1C(=O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C(OC)[C@]4(C)[C@H]3CC[C@]12C 2356588082 HYGKXKWEXHJUJM-NVLKQDPOSA-N 342.479 4.474 30 1 EIEF O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(O)CCCC1=N2 5725 PJLAFEDQUDGEON-QGZVFWFLSA-N 338.363 4.136 30 1 EIEF COC/C(=C/C(=O)O)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C 14499597 PWUNRBOCGOKLBH-DQKHKZODSA-N 348.483 4.402 30 1 EIEF COc1cc2cc(C(=O)/C=C/c3ccccc3)[nH]c2c(OC)c1OC 66098665 JTHSIODNUNZAJU-MDZDMXLPSA-N 337.375 4.090 30 1 EIEF CCN(CC)c1ccc(/C=C2\Cc3cc(OC)c(O)cc3C2=O)cc1 95564741 YVMPNHDQTRLEGC-MHWRWJLKSA-N 337.419 4.069 30 1 EIEF COc1ccc(/C=C/C(=N\O)c2cc3ccccc3cc2O)c(OC)c1 473247534 FGOOGNMTMIFHSW-FHZAAABNSA-N 349.386 4.454 30 1 EIEF CCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879665 YUYMPDDOTZVFHU-UHFFFAOYSA-N 346.257 4.266 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(O)cccc1C(F)(F)F 587913836 KIFPANYRIZDYID-UHFFFAOYSA-N 326.701 4.473 30 1 EIEF COc1ccc(Cl)cc1C#Cc1csc([C@H](O)C(F)(F)F)c1 587914470 GFYXGNVZDNWASY-AWEZNQCLSA-N 346.757 4.406 30 1 EIEF COc1ccc(C=CC(=O)c2cc(Br)ccc2O)cc1 2356605035 PFXXEJPIWIZMBL-UHFFFAOYSA-N 333.181 4.059 30 1 EIEF COCCNc1c(-c2ccccc2)c(C#N)c2cccc(Cl)n12 36185192 ADZOWOQZYZMJKT-UHFFFAOYSA-N 325.799 4.190 30 1 EIEF CCC#CCC#CCC#CCC#CCC#CCC#CCCCCC(=O)O 38789111 NLJRNNBATXZRLC-UHFFFAOYSA-N 344.454 4.012 30 1 EIEF Cc1nc(C#Cc2ccc(-c3cccc4ncccc34)nc2)cs1 137297895 VOLHTWWMRRFTCQ-UHFFFAOYSA-N 327.412 4.462 30 1 EIEF N#Cc1ccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1F 587144355 MHAFOWMJHNMDGF-UHFFFAOYSA-N 330.244 4.131 30 1 EIEF C=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(Cl)cc1)O2 1857769166 NVLVLZRMWJIFNY-HNNXBMFYSA-N 330.767 4.186 30 1 EIEF CC(=O)N[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356556888 SDLZQPJEYFVSOQ-STHVQZNPSA-N 329.484 4.023 30 1 EIEF COC(=O)C[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C=O 238742382 BKOQFGHCKTUURL-RKFFNLMFSA-N 348.483 4.219 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C(C)(C)CCC#N)N1 587733114 NPTRUYLIZZRFIJ-ZUZCIYMTSA-N 339.252 4.493 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc(N2CCCC2)cc1C 587908532 ZOLVJTIHDYUGDW-UHFFFAOYSA-N 326.827 4.052 30 1 EIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c2[nH]ccc2c1 587911947 ZLTNVYQTYDXSOA-UHFFFAOYSA-N 339.778 4.016 30 1 EIEF COc1ccc(C(=O)NO)cc1OCc1ccc(-c2ccccc2)cc1 1857547630 VOOFPWNMQDRDOE-UHFFFAOYSA-N 349.386 4.060 30 1 EIEF C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@@H](C(=C)C)c2cc(C)c(o2)[C@H]1O 5924214 FUKVJHCKIJOHPW-RANZSIQMSA-N 328.408 4.119 30 1 EIEF biogenic CSC(=CC1=CC=C/C(=C/C(SC)=[S+]C)N1C)SC 377811149 MCZWFSRIGQDEJZ-LUAWRHEFSA-N 330.589 4.029 30 1 EIEF CCCCCCC[C@H](O)C=CC(C)=C[C@@H]1[C@H](O)C(=O)C=C2C=CC[C@H]21 2356382491 COBSXLQCUDCOES-IIZPIQPGSA-N 344.495 4.273 30 1 EIEF CCNc1nc2cc(Cl)c(C#Cc3ccoc3)cc2nc1NCC 115764968 UMWARTKVFBVFBG-UHFFFAOYSA-N 340.814 4.140 30 1 EIEF CCOc1cc(C#N)cc(C#Cc2cc(Cl)ccc2OC)c1OC 587899966 KKGJJKUSSSVXHC-UHFFFAOYSA-N 341.794 4.027 30 1 EIEF C[C@@H]1CC(=O)C2=C(C1)Oc1ccccc1[C@H]2C1=C(O)C[C@@H](C)CC1=O 58537936 GQTMLZPUUQYDFV-CLUVUEOHSA-N 338.403 4.227 30 1 EIEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)N3[C@@H](C)C=C[C@@H]3C)cn2)c1 72185488 YQEXSCYCZACPMI-PXXMEWNWSA-N 337.423 4.275 30 1 EIEF C=C(C(=O)OC)[C@H]1CC/C(C)=C/CC[C@@](C)(O)/C=C\C[C@@]2(C)O[C@@H]2C1 102952536 HRPMNAKVKOFOIM-XUTOARMCSA-N 348.483 4.097 30 1 EIEF N#Cc1cc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)ccc1N 587248551 AVNKBTBKOVCPNW-UHFFFAOYSA-N 340.386 4.263 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccccc1Cl)O2 587379377 UKSBQOSJCNTNQB-GOSISDBHSA-N 326.783 4.005 30 1 EIEF COc1cc(C#N)ccc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587504698 KSKAAVGODLRIAS-QFIPXVFZSA-N 347.414 4.326 30 1 EIEF C#C[C@@]1(CCc2ccccc2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962570961 OFINWHFMMDROAN-GAJHUEQPSA-N 349.474 4.042 30 1 EIEF CCCCCC[C@@H]1O[C@@H](OCCC)C=C(CN2CCCCC2)C1=O 103168916 ZNDLHXWTCKUNEG-RBUKOAKNSA-N 337.504 4.090 30 1 EIEF COC(=O)[C@H]1CO[C@H]2C/C(C)=C\CC/C(C)=C/CC[C@@]3(C)O[C@@H]3C[C@H]21 136600678 VIEFJEKSUZSOST-GFMZLWIFSA-N 348.483 4.195 30 1 EIEF CCC(=O)Nc1ccc(C)cc1C#Cc1cc(Cl)ccc1OC 587899510 BQLHCJXSVBNVNX-UHFFFAOYSA-N 327.811 4.405 30 1 EIEF CCc1ccc(C(=O)OC)cc1C#Cc1cc(Cl)ccc1OC 587901034 UPQPMLKKWDPBNN-UHFFFAOYSA-N 328.795 4.097 30 1 EIEF Cc1ccc(NC(=O)Cc2nc(-c3ccc(C#N)cc3)cs2)c(C)c1 25666537 YRJLVPSSAPDCSO-UHFFFAOYSA-N 347.443 4.480 30 1 EIEF CC(/C=C/C(=O)C1=C(O)[C@H](C)N(C)C1=O)=C\c1ccc2ccccc2c1 26007281 IYPZLSUMDYSAFA-BXJDYXBZSA-N 347.414 4.041 30 1 EIEF COc1ccccc1-c1cnc2c(c1)[C@@H](O)c1cccc(C#N)c1C=C2 45257499 QBQJNPOXWAOMSV-QFIPXVFZSA-N 340.382 4.194 30 1 EIEF C=CCc1cccc2nc([C@@]3(C)Cc4ccc(F)cc4C(=O)O3)[nH]c12 587173707 HGDAZELKMYWDFL-HXUWFJFHSA-N 336.366 4.059 30 1 EIEF CC[C@]1([C@H](C)S)N[C@H](C)Cc2cc(Br)c(F)cc21 587845328 QICLYOHXBJBUBN-TVLCNXBWSA-N 332.282 4.046 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(NC[C@@H]2CCCO2)cc1 587906335 ASGYCKBYDMENFU-IBGZPJMESA-N 341.838 4.339 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc(NC2CCCC2)c(N)c1 587909118 JULQJPSLTRUQKW-UHFFFAOYSA-N 341.842 4.080 30 1 EIEF CC[C@H]1NC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@@H]13 2356634884 NTCWPIFCJMPRSX-TZRZLIMKSA-N 325.496 4.272 30 1 EIEF C=C(C=C[C@H](C)[C@@H](O)C[C@@H](O)CC(=C)CC)CC=CC(=C)CC(=O)O 2356785755 RHGLQKLCZHATTR-UFYCRDLUSA-N 348.483 4.180 30 1 EIEF C=C[C@@H](O)c1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 205208819 YKSBIFXTYLNQHZ-OAHLLOKOSA-N 325.393 4.293 30 3 EIEF Cc1cccc(/C(=N\NC(=S)Nc2ccccc2)c2ccccc2)n1 95589377 SDXAGYAVCVRJRP-NMWGTECJSA-N 346.459 4.129 30 1 EIEF N#Cc1cccc(CNc2ccc3[nH]c(=O)c4ccccc4c3c2)c1 136861332 LGHVJRZLYYFRKL-UHFFFAOYSA-N 325.371 4.165 30 1 EIEF C=CCc1cccc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c12 587118831 PTJHQKMRQHLEAZ-UHFFFAOYSA-N 346.356 4.432 30 1 EIEF Fc1cccc(/C=N/NC(=S)Nc2cccc3ccccc23)c1F 653699904 LAPCANZJWCOOCV-SRZZPIQSSA-N 341.386 4.439 30 1 EIEF COc1cccc([C@]2(CCCC#N)NCCc3cc(C)c(F)cc32)c1 962143624 IIQDEKOINVPITQ-NRFANRHFSA-N 338.426 4.226 30 1 EIEF CC(C)=CC(=O)CC(C)=CCCC(C)=CCCC1=CC(=O)O[C@@H]1O 2356433339 HKXSZCCCUPZPMV-FQEVSTJZSA-N 332.440 4.166 30 1 EIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=CC(=O)C=C(N)C1=O 2356702749 SCVXVYUEOHWNLK-XVPDYNCKSA-N 327.468 4.096 30 1 EIEF N#Cc1cc(C(=O)c2cccc(N)c2)n2c1ccc1c(Cl)cccc12 40954691 RVODYWCAOPAMIS-UHFFFAOYSA-N 345.789 4.431 30 1 EIEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]21CCC(=O)O1 253648798 XFDFDWJXWMKQGW-DHNHVGITSA-N 340.463 4.370 30 1 EIEF CCCc1c(O)ccc2c1O[C@@H](c1c[nH]c3c(C#N)cccc13)CC2=O 587478416 ARVVKUDYPPFKIB-LJQANCHMSA-N 346.386 4.404 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C2(C#N)CC2)cc1F 587916802 VDXSKTBKNBNTTA-UHFFFAOYSA-N 325.770 4.443 30 1 EIEF CO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 100703812 XLEBZMLMEDGRRJ-BJYOTHFNSA-N 331.799 4.321 30 1 EIEF N#Cc1cc2nc(C3(c4ccccc4O)CC3)[nH]c2cc1C(F)(F)F 586897267 XSLXFZHMHMAXGS-UHFFFAOYSA-N 343.308 4.239 30 1 EIEF Cc1cc2[nH]c(C=NOCc3ccccc3)nc2cc1Br 587190301 MSWWHPGVEGHTKW-UHFFFAOYSA-N 344.212 4.185 30 1 EIEF COc1cc(C)c(N)c(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1 587250570 ZDWJDCDOWNCJGD-UHFFFAOYSA-N 346.312 4.020 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC#N)(c1ccc(Cl)cc1)O2 587379386 UMFCJSOYMRKVNZ-IBGZPJMESA-N 340.810 4.395 30 1 EIEF CCCc1c(O)ccc2c1O[C@@H](c1c(F)cc(C#N)cc1F)CC2=O 587464851 BKBXHTGAICSBOA-QGZVFWFLSA-N 343.329 4.201 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(C)nc1Cl 587903108 KEMFACJVLJKSJD-UHFFFAOYSA-N 337.162 4.013 30 1 EIEF C=C(C)[C@@H]1CC=C([C@@H]2CC[C@](C)(NC=O)[C@@H]3CCC(C)=C[C@H]23)CO1 2356405536 WFPKOHOITURHCT-ZPAWYTMASA-N 329.484 4.165 30 1 EIEF COc1ccc([C@H]2CC(=O)C=C(c3cc(F)ccc3OC)C2)cc1 36389387 CQJMTWAQRYAFDV-CQSZACIVSA-N 326.367 4.373 30 3 EIEF COc1ccc(/C=C2\CC[C@@](CCN(C)C)(C3=CCCC3)C2=O)cc1 17198853 UMMRCIJFCRUUBR-WTYVIMSDSA-N 339.479 4.490 30 1 EIEF C=C1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@@H](OC(C)=O)[C@@]4(C)CC[C@H]32)OC1=O 253636762 BCTSWJAYGBGUMQ-PFADJMCTSA-N 346.467 4.032 30 1 EIEF COc1ccc(Cl)cc1C#Cc1csc([C@@H](O)C(F)(F)F)c1 587914471 GFYXGNVZDNWASY-CQSZACIVSA-N 346.757 4.406 30 1 EIEF COc1ccc(Cl)cc1C#CCc1ccc(-c2csnn2)cc1 587920742 MAJXNXXWASCDKZ-UHFFFAOYSA-N 340.835 4.461 30 1 EIEF C#C[C@@H](O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1 17767 CMTDXZAPENVURQ-GOSISDBHSA-N 328.371 4.011 30 1 EIEF Nc1ccc(C#CCCN2CCC(Cc3ccc(F)cc3)CC2)cc1 13798584 SBPJSDPAXDUZCO-UHFFFAOYSA-N 336.454 4.104 30 1 EIEF CC(C)Sc1nc([C@@H](C#N)c2cccc3ccccc23)cc(=O)[nH]1 40584531 SGZDXSNEGBXUKC-INIZCTEOSA-N 335.432 4.079 30 1 EIEF CCCCCCCCCCCCN1C(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O 43574744 PNLHEUSLQSRYIO-FZDBZEDMSA-N 335.488 4.070 30 1 EIEF Cc1ccc(/C(=N/O)NC(C)C)c(Oc2cccc(C(C)C)c2)n1 72185143 QOOZQWLYNRYNBU-UHFFFAOYSA-N 327.428 4.440 30 1 EIEF COC(=O)C1=CC[C@@H](/C(C)=C\CC=C(C)C)[C@H]1[C@@H]1C(=O)C=C[C@H]1C 140453316 RQRBUFOWUWHSOT-OMCAQQSRSA-N 328.452 4.416 30 1 EIEF C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(=O)[C@@H](C)CC)C/C=C(\C)CC[C@@H]12 140687995 WKXIPHPAAYUVHH-RDUHULAMSA-N 332.440 4.119 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(C(C)(C)C)N1 587733129 NTXPMZXHCKHOPE-QFYYESIMSA-N 339.252 4.277 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc2[nH]nc(Cl)c2cc1F 587917256 DKCTYEBMBYBCBT-UHFFFAOYSA-N 335.165 4.417 30 1 EIEF CCCCCCC=C[C@H]1[C@H](CC=CCCCC(=O)O)[C@H](O)C[C@H]1O 2356314098 GSMXUTFSNFLEPK-INDMIFKZSA-N 338.488 4.072 30 1 EIEF C=C(C(=O)OC)[C@@H]1CC[C@@H]2O[C@@H]2CCCC(C)=CCC[C@@]2(C)O[C@@H]2C1 2356604037 OOGAYASMOXZBPC-GQUPQBGVSA-N 348.483 4.337 30 1 EIEF COc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1 13798555 VVYCKPKSEYDOAF-UHFFFAOYSA-N 333.475 4.392 30 1 EIEF COc1ccc2ccccc2c1/C=N/N=c1\cc[nH]c2ccc(F)cc12 48307242 GLQDDMLNJLKCSE-ZMOGYAJESA-N 345.377 4.404 30 1 EIEF CCOc1ccc2[nH]c(C)c/c(=N\N=C/c3ccccc3Cl)c2c1 64599939 QMLWPUJVAPXWLO-MTJSOVHGSA-N 339.826 4.463 30 1 EIEF CCCCn1c(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc2ccccc21 169340044 SVWIMOKERKGKKB-GRSHGNNSSA-N 349.386 4.469 30 1 EIEF C=C1CCC(=O)[C@H](C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)CC[C@@H](C)OC(C)=O 238770603 YFANHSXVYPZBKH-SQDDPSDBSA-N 348.483 4.265 30 1 EIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CS)(C(C)(C)C)N1 587842180 DLBXZDZJQBIEFW-BJOHPYRUSA-N 346.309 4.294 30 1 EIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cscn1 963199717 YPJGKISATNFIGE-WOJBJXKFSA-N 331.444 4.355 30 1 EIEF Cc1ccc(N2C(=O)C(O)=C(C(=O)C3CC3)[C@H]2C2CCCCC2)cc1 1857570493 VKUIPZIEQFUJHB-GOSISDBHSA-N 339.435 4.082 30 1 EIEF O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(O)CCCC1=N2 26655524 PJLAFEDQUDGEON-KRWDZBQOSA-N 338.363 4.136 30 1 EIEF C[C@@H]1CC(=O)C=C2C=C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]43CCC(=O)O3)[C@H]21 72187447 KASXBXVFLCCKLH-HRIXKFROSA-N 340.463 4.226 30 1 EIEF CCCCC[C@@H](O)/C=C/[C@@H]1C=CC(=O)/C1=C/CCCCCC(=O)OC 100860362 IXHOCKABYZKXPB-ZGNGDWKWSA-N 348.483 4.289 30 1 EIEF Cc1ccc(-c2cn(-c3ccc(C(=O)O)c(O)c3)cc2C#N)c(C)c1 200837654 CFVZBZLYLGLPDH-UHFFFAOYSA-N 332.359 4.037 30 1 EIEF C=C(CC)Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1 299853048 DRAPXXTUROFLPV-UHFFFAOYSA-N 344.781 4.292 30 1 EIEF N#Cc1cc2[nH]c(-c3ccc(CN=O)cc3)nc2cc1C(F)(F)F 587190830 SHROYSNWHQJWTJ-UHFFFAOYSA-N 330.269 4.387 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc2oc(CN=O)cc2c1 587909947 DXFFGKDOOMEVSH-UHFFFAOYSA-N 326.739 4.156 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2csc(=N)[nH]2)cc1 587921170 WKDBSHIYOHFZMR-UHFFFAOYSA-N 340.835 4.284 30 1 EIEF COc1ccc(C(=O)N=C2NC(C)(C)C3(CCC(C)CC3)S2)cc1 1772585757 RIDUCOWEIYOXFL-UHFFFAOYSA-N 346.496 4.255 30 1 EIEF C=C1C[C@@]23CC[C@@H]4[C@@](C)(C(=O)OC)CCC[C@@]4(C)C2=CC[C@@]1(O)C3 2356643627 YXWGCNUQLDPDJI-FZHKGVQDSA-N 330.468 4.164 30 1 EIEF CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC/C1=N\Nc1ccccc1 103289661 RCPYEGGDOQLBCF-CLPUROSNSA-N 336.391 4.462 30 1 EIEF Cc1cc2[nH]c(-c3ccc(F)cc3C#N)nc2cc1Br 587157402 KRSSZJYXVZGOEO-UHFFFAOYSA-N 330.160 4.312 30 1 EIEF N#Cc1ccc2c(C(=O)c3cccc(Br)c3F)coc2c1 587278328 ORSWZDUHQKXNBG-UHFFFAOYSA-N 344.139 4.437 30 1 EIEF CC[C@]1([C@@H](C)S)N[C@H](C)Cc2cc(Br)c(F)cc21 587845325 QICLYOHXBJBUBN-RFXMVYNHSA-N 332.282 4.046 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)F)cn1 587915649 YFGRRCMUVMUDFQ-UHFFFAOYSA-N 327.689 4.042 30 1 EIEF Cc1cccnc1NCC/N=C1/NC(C)(C)C2(CCC(C)CC2)S1 1772580283 SSOJGTCWEVHOID-UHFFFAOYSA-N 346.544 4.222 30 1 EIEF CCCCCCOc1ccc(O[C@H](C)/C=C(C)/C=C/C(=O)NO)cc1 66100931 WZNQSTRTKYCZIY-JYCVGTTCSA-N 347.455 4.421 30 1 EIEF O=C(CCCCCCc1nc2ccc(-c3ccccc3)cc2[nH]1)NO 96914753 QQMSXXAIMAIRJC-UHFFFAOYSA-N 337.423 4.228 30 1 EIEF N#CCCc1nnc(Cc2nc3ccc(-c4ccccc4)cc3s2)o1 147476125 GPFCMEAOSKEXNI-UHFFFAOYSA-N 346.415 4.393 30 1 EIEF C=C(C)[C@@H]1CC=C([C@H]2CC[C@](C)(NC=O)[C@H]3CCC(C)=C[C@H]23)CO1 238789643 WFPKOHOITURHCT-MJCUULBUSA-N 329.484 4.165 30 1 EIEF N#Cc1cc2nc(/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c2cc1C#N 587047312 GFWFZJMGJJPRTB-DUXPYHPUSA-N 349.737 4.038 30 1 EIEF Cc1ccc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2c1 587230065 GTOFRFYRFBBISE-UHFFFAOYSA-N 339.402 4.417 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(C#N)c1 587899995 GDHTZGLXPYXUFE-UHFFFAOYSA-N 346.611 4.383 30 1 EIEF COC(=O)Cc1cc(Cl)ccc1C#Cc1cc(Cl)ccc1OC 587901226 XJTCSBRZZJTWFC-UHFFFAOYSA-N 349.213 4.117 30 1 EIEF C=CCN1[C@H]2CCC[C@@H]1CC(NC(=S)Nc1ccc(Cl)cc1)C2 4887890 UUQVNTQDTJDZKT-ALOPSCKCSA-N 349.931 4.198 30 1 EIEF CCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccncc1 104075965 AAOWPFQRYDGRPQ-FBKQIBBUSA-N 340.423 4.233 30 1 EIEF C=CCc1cccc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c12 587039764 FOITYBPNFLZOPS-ZWKOTPCHSA-N 335.476 4.238 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](CCC#CC2CC2)N1 587821243 UCKKWNVPXBYFCH-IAQYHMDHSA-N 336.248 4.357 30 1 EIEF C=C1[C@H](C=O)[C@H]2CC[C@@H]3[C@@]1(CC[C@@H]1[C@](C)(C(=O)O)CCC[C@@]13C)C2 2356398244 WUCJSXYIYTWTSN-FPYHTYPQSA-N 330.468 4.465 30 1 EIEF CC(C)=CCCC(C)=CCC1=C(O)C(=O)C(O)=C(C(=O)C(C)C)C1=O 2356621133 PZEOSBHYDXGSMS-UHFFFAOYSA-N 346.423 4.070 30 1 EIEF CC(C)=C[C@H](O)CC(C)=CCCC(C)=CCC[C@@]12CC(=O)O[C@H]1O2 2356621251 SWUAXGSRSQMBTG-YSIASYRMSA-N 334.456 4.199 30 1 EIEF O=C1Nc2ccc(Cl)c(Cl)c2[C@@](C#CC2CC2)(C(F)(F)F)N1 6525008 IGRGVFGQNLLJJK-ZDUSSCGKSA-N 349.139 4.300 30 1 EIEF CC(C)=CCOc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(O)c1 14726237 BILMOTALDYGIKT-VMPITWQZSA-N 340.375 4.045 30 1 EIEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@@H](OC(=O)/C(C)=C\C)C[C@H]12 238742560 NGWGQJWDUGJASR-KTIZIGNYSA-N 330.424 4.039 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1cccc(Cl)c1)O2 587378275 NGOMUWAMXFRYIU-SFHVURJKSA-N 326.783 4.005 30 1 EIEF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2CC2=CC(=O)C[C@@H](C)[C@@]21C 2356443359 JEONCFNJWWERCQ-YHBQJITHSA-N 328.408 4.236 30 1 EIEF C=C(C)[C@@H]1CCC(C)=CCC[C@@]23O[C@H]2Cc2cc(O)cc1c2OC3=O 2356623085 AWOVISOYRCXMSL-DJPFJPOOSA-N 340.419 4.171 30 1 EIEF CO[C@@H]1C[C@@H]2C(C)(C)CCC[C@]2(C)C2=C1C(=O)C(C(C)C)=C(O)C2=O 38929251 VJMBDMNFDPJFGJ-ZNLKAECVSA-N 346.467 4.154 30 1 EIEF biogenic C=CCCc1nc2c(N)nc3ccccc3c2n1Cc1ccccc1 49792750 PJPBMTWYSAFQON-UHFFFAOYSA-N 328.419 4.334 30 1 EIEF O=CCc1c(-c2ccccc2Cl)c2cc(Cl)ccc2[nH]c1=O 66112336 HMMJMCYHTTYDKN-UHFFFAOYSA-N 332.186 4.243 30 1 EIEF C#C[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@]2(C)C1 2356473729 OIDVIXDTUUEECQ-COZPIIKLSA-N 328.496 4.353 30 1 EIEF C#Cc1cccc(NC(=S)n2nc3cc2Oc2ccc(F)cc2-3)c1 587876565 RGCDVHLPKGJRHM-UHFFFAOYSA-N 335.363 4.021 30 1 EIEF CCOC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(C)c1 587900559 NGQKGIGIWHGETD-UHFFFAOYSA-N 328.795 4.234 30 1 EIEF COc1ccc(Cl)cc1C#Cc1nccc(C(F)(F)F)c1F 587913858 LFYYZTMFDAQKEN-UHFFFAOYSA-N 329.680 4.301 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)c(F)cn1 587914053 UZDYOKBSEYRUTJ-UHFFFAOYSA-N 329.680 4.301 30 1 EIEF CCc1cc2c(cc1C#N)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 653796579 GUKURAPCCONBCG-UHFFFAOYSA-N 339.398 4.344 30 1 EIEF N#Cc1cccc(C#N)c1[C@H]1NCCc2cc(-c3ccccc3)ccc21 962665389 KGPIKMZROQISQT-QHCPKHFHSA-N 335.410 4.332 30 1 EIEF CCOc1ccc2c(N/N=C/c3ccc4c(c3)OCO4)cc(C)nc2c1 43024175 LPJNYUGAUCVRKJ-SRZZPIQSSA-N 349.390 4.117 30 1 EIEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@]1(CO1)C3 84603700 GHLZBTHHXWBBGL-SCUQKFFVSA-N 332.484 4.341 30 1 EIEF CCCCCC/C(=N/S(=O)(=O)c1ccc(C)cc1)N(CC)CC 103198901 SKEQYZDGWOAYBY-HNENSFHCSA-N 338.517 4.394 30 1 EIEF O=C(NO)c1ccc(CCC[C@@H](O)c2ccc3ccccc3c2)cc1 148537598 IIUVWDIYBNYJCD-HXUWFJFHSA-N 335.403 4.015 30 1 EIEF CCCCc1ccc(NC(=S)N/N=C(\C)c2ccccn2)cc1 169318111 GQVRFTOZLMUUFL-KGENOOAVSA-N 326.469 4.135 30 1 EIEF N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(-c3ccncc3)cc12 202398289 BHBMUBJLYBKFRD-UHFFFAOYSA-N 339.354 4.262 30 1 EIEF CCOc1cc(OCC)cc(C(=O)c2coc3cc(C#N)ccc23)c1 587279425 STKCNLCRVOHCIA-UHFFFAOYSA-N 335.359 4.333 30 1 EIEF CCC[C@]1(CC#N)N[C@H](C)Cc2ccc(F)c(Br)c21 587730014 FCIJFZNDLORUQH-MEBBXXQBSA-N 325.225 4.031 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1OC[C@H]1CO1 587901708 ODDOXLMBJAFLAN-MRXNPFEDSA-N 349.213 4.179 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cc2cc[nH]c12 587911886 WJJCXGFNJZROMR-UHFFFAOYSA-N 326.739 4.138 30 1 EIEF N#Cc1ccc(-c2nc3ccccc3n2-c2ccc([N+](=O)[O-])cc2)cc1 1911581309 RDCHXGHEVOPRBI-UHFFFAOYSA-N 340.342 4.472 30 1 EIEF C=C(C(=O)OC)[C@@H]1CC=C(C)[C@H](O)CCC(C)=CCC[C@@]2(C)O[C@H]2C1 2356538255 XVTNEMOULYSXGF-WERVVEIQSA-N 348.483 4.097 30 1 EIEF CCOc1nn(-c2ccccc2)c(O)c1/C=N/c1ccc(Cl)cc1 101831489 YKCOFSVUVCTDEH-UDWIEESQSA-N 341.798 4.381 30 1 EIEF N#Cc1cc2nc(-c3[nH]c4ccc(F)cc4c3Cl)[nH]c2cc1C#N 587174850 MLSLZTILHYHEPJ-UHFFFAOYSA-N 335.729 4.247 30 1 EIEF Cc1ccc(-c2nc3cc(Br)cc(C)c3[nH]2)cc1C#N 587188053 OBDYRGDUDWDUBD-UHFFFAOYSA-N 326.197 4.481 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(OC(F)F)c1 587914900 IPUMMEYRIURFQX-UHFFFAOYSA-N 326.701 4.489 30 1 EIEF Cc1c([C@@H]2NCCc3cccc(-c4ccccc4)c32)cc(C#N)n1C 962667633 PGDGAWVQLZGLOB-QFIPXVFZSA-N 327.431 4.107 30 1 EIEF CCCCCCCC[C@H](O)C=CC=CC=C[C@@H](O)CCCC(=O)O 2356673430 NGTXCORNXNELNU-RBUKOAKNSA-N 338.488 4.382 30 1 EIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@H](O)CC[C@]4(C)[C@@H]3C(=C)C[C@@]21CC 29050986 KHSTYBRWOBUUEM-AULMYGDYSA-N 340.507 4.231 30 1 EIEF COc1ccc(OC)c(C(=O)/C(Cl)=C/c2ccc(N(C)C)cc2)c1 29567012 AGTGXJYRSWFBJZ-BOPFTXTBSA-N 345.826 4.232 30 1 EIEF N#Cc1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2c1ccc1ccccc12 38542338 COHZGSGBUTVISV-UHFFFAOYSA-N 341.326 4.103 30 1 EIEF CC(C)=CCC(=O)[C@]1(O)C(O)=C([C@H](C)C(C)C)C(=O)[C@H]1CC=C(C)C 101521326 GVFHKEUSQBNJLV-ZOCZFRKYSA-N 348.483 4.302 30 1 EIEF C#CCC1(c2nc3cc(Br)c(C)nc3[nH]2)CCCCC1 586877608 GTNZUQMFEUTKFU-UHFFFAOYSA-N 332.245 4.254 30 1 EIEF Cc1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)o1 587623097 KOXUXBRZIBPLTG-UHFFFAOYSA-N 341.168 4.247 30 1 EIEF CC[C@H](Cc1ccccc1C#Cc1cc(Cl)ccc1OC)NC 587901556 ILJNFMOTBZFLSA-LJQANCHMSA-N 327.855 4.289 30 1 EIEF COC(=O)c1cccc(Cl)c1C#Cc1cc(Cl)ccc1OC 587901651 MAOXJKDQXANAGS-UHFFFAOYSA-N 335.186 4.188 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCCC2)c(C=O)c1 587902177 NBRFYCIYBQFKAM-UHFFFAOYSA-N 339.822 4.161 30 1 EIEF CCCCC[C@H](O)C=C[C@@H]1C(=O)C=C[C@H]1CC=CCCCC(=O)O 2356700080 UQOQENZZLBSFKO-SQNIBIBYSA-N 334.456 4.056 30 1 EIEF C/N=C(\S)[C@]1(c2ccc(Cl)c(Cl)c2)CCCC[S@]1=O 13650981 SQCDUJNKCKBSSC-YJYMSZOUSA-N 336.309 4.079 30 1 EIEF CCC(C)(C)N/C(=N\O)c1ccc(C)nc1Oc1cccc(F)c1 72182969 WCINRUVONFGZSS-UHFFFAOYSA-N 331.391 4.235 30 1 EIEF O=C(/C(=C/c1ccc(Cl)cc1)n1cncn1)c1ccc(Cl)cc1 103237240 DSPDMIIULOPNJT-SXGWCWSVSA-N 344.201 4.466 30 1 EIEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@H](C#N)CCCC1(C)C 587468650 JIFVUVMWIGTNLQ-RBZFPXEDSA-N 327.424 4.399 30 1 EIEF C#C[C@@H]1CCC[C@@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587817031 HICYEFOSKUPIHD-QFSBIZTOSA-N 336.248 4.141 30 1 EIEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897454 DTGKUZAIGPDFNB-UHFFFAOYSA-N 338.259 4.074 30 1 EIEF COC(=O)C[C@H](C)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905777 HVYAJRNECDFPCW-AWEZNQCLSA-N 342.822 4.415 30 1 EIEF C/C(CC[C@@H]1C[C@@H](C)OC1=O)=N/Nc1nc(-c2ccccc2)cs1 13143960 PSAZXDUYLKEHQA-PIHNNPLOSA-N 343.452 4.330 30 3 EIEF N/C(S)=N/N=C(\Cc1ccccc1)c1ccc(Cl)c(Cl)c1 28351364 NOWCNBDPTWLOJL-XMHGGMMESA-N 338.263 4.185 30 1 EIEF C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(O)cc3)o2)SC1=S 28710832 LHTMBFRAWXJNLW-GDNBJRDFSA-N 343.429 4.039 30 1 EIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3C(=C)C[C@@]21CC 29051007 KHSTYBRWOBUUEM-FQJIPJFPSA-N 340.507 4.231 30 1 EIEF C=CCn1nc(Cc2ccc3ccccc3c2)c2ccccc2c1=O 40762818 OGIQUPPRGXOANG-UHFFFAOYSA-N 326.399 4.327 30 1 EIEF CC[C@]1(c2ccco2)OCC(=O)Nc2ccc(-c3coc(C#N)c3)cc21 45497739 ZXZKHPOIMBTKFW-FQEVSTJZSA-N 348.358 4.034 30 1 EIEF O/N=C(\NC1CCCC1)c1ccnc(Oc2ccc(F)c(Cl)c2)c1 72185823 DPAUKWMQTCQDPB-UHFFFAOYSA-N 349.793 4.334 30 1 EIEF CCCCC[C@H](O)/C=C/[C@@H]1C=CC(=O)/C1=C/CCCCCC(=O)OC 102191176 IXHOCKABYZKXPB-AEKKQFTFSA-N 348.483 4.289 30 1 EIEF CCCc1c(O)ccc2c1O[C@](C=O)(c1cc(C)cc(C)c1)CC2=O 587491657 YBAQLARMLNNOLR-OAQYLSRUSA-N 338.403 4.021 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)nc1C 587914390 DGZSRYOVPIUWBZ-UHFFFAOYSA-N 325.717 4.471 30 1 EIEF CC/C(=N\N=C(\N)S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 13474216 ZJPNWTCCALPCLY-AWQFTUOYSA-N 343.296 4.083 30 1 EIEF O=C1C(O)=C/C(=N\c2ccc(Cc3ccncc3)cc2)c2ccccc21 17783074 RMNOHWOEZOYXKP-HIXSDJFHSA-N 340.382 4.431 30 1 EIEF C[C@@H](SCc1ccccc1)c1nc2cc(Cl)nc(C#N)c2[nH]1 586963861 RBSAJCWPCCUMMK-SNVBAGLBSA-N 328.828 4.477 30 1 EIEF Fc1cc(C(F)(F)F)c2nc(C=NOCc3ccccc3)[nH]c2c1 587189711 FPGGJZILEZWJBJ-UHFFFAOYSA-N 337.276 4.272 30 1 EIEF CCCOc1ccc(CO)cc1C#Cc1cc(Cl)ccc1OC 587899413 ANSQDRFUCARPDP-UHFFFAOYSA-N 330.811 4.030 30 1 EIEF CC[C@@H](Cc1ccccc1C#Cc1cc(Cl)ccc1OC)C(=O)O 587901391 AOXNNSHKLJVFQG-AWEZNQCLSA-N 342.822 4.402 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(Cl)cc1F 587915139 JFMWHEUTDJUAOL-UHFFFAOYSA-N 340.137 4.449 30 1 EIEF COC(=O)C1=CCC[C@@H]2[C@]1(C=O)CC[C@H](C)[C@@]2(C)CCc1ccoc1 2356469770 AJHNDQNRUYYWRP-MEGFKASBSA-N 344.451 4.343 30 1 EIEF C=C(C)[C@@H]1CCC(=C)[C@H](C[C@@H]2OC(=O)C=C2C)[C@]1(C)CCC(=O)O 2356743719 ZBXBMFJFGDQBJK-OGNFBWPZSA-N 332.440 4.278 30 1 EIEF C#CCN[C@H]1CCc2ccc(OC(=O)N(CC)C3CCCCC3)cc21 13492257 AXKIVCZKORLQHT-FQEVSTJZSA-N 340.467 4.050 30 1 EIEF CCCN(CC1CC1)c1nc(N[C@H](C)c2ccccc2)ncc1C#N 40917750 MQCGWEBGUUSVOF-OAHLLOKOSA-N 335.455 4.148 30 1 EIEF Cc1cc(Oc2ccc(/C(=N/O)N3CCC=N3)cn2)cc(C(C)C)c1 72183684 MZZSHDFFBBPMKD-QOCHGBHMSA-N 338.411 4.133 30 1 EIEF C#CCN1CCC2=C(C1)c1c(O)cc(CCCCC)cc1OC2(C)C 144146496 OXLKXRFWHJQGLG-UHFFFAOYSA-N 339.479 4.388 30 1 EIEF C[C@@H](C#N)c1cccc(-c2nc3cc(Br)cnc3[nH]2)c1 587187932 MDJAJPPEJNONTR-VIFPVBQESA-N 327.185 4.014 30 1 EIEF C=CCC[C@@]1(C2CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604843 ZIOVTLJCKFKABS-RXVVDRJESA-N 336.387 4.469 30 1 EIEF COC(=O)c1ccc(-c2[nH]c3ccc(F)c(Cl)c3c2C#N)cc1 587630311 IVESFXWUNHDTSD-UHFFFAOYSA-N 328.730 4.286 30 1 EIEF COc1cccc(-c2cc(O)cc(-c3nc4cccc(C#N)c4[nH]3)c2)c1 587933594 RVFYICJUTJRUBX-UHFFFAOYSA-N 341.370 4.483 30 1 EIEF C[C@@]12O[C@H]1CC[C@@H]1[C@@]3(C)C[C@H](c4ccoc4)OC(=O)[C@@H]3CC[C@]12C 2356413421 BMQVRTTYQCVBPT-QWZOMWNOSA-N 330.424 4.258 30 1 EIEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1CCC1=COCC1=O 2356466864 VMZPMMHURNQRAH-LWCVALJOSA-N 332.440 4.113 30 1 EIEF CO[C@]12C=C(C)CC[C@@H]3O[C@]3(C)CCC=C(C)CC[C@@]13O[C@]3(C)CO2 2356793128 HBGRXTLOSIOOGK-ZPAWYTMASA-N 348.483 4.291 30 1 EIEF C=C[C@]1(C)C=C2[C@@H](O)C[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)OC)[C@@H]2CC1 38821058 MBGPNGFQXJMALC-KWNDPWABSA-N 332.484 4.265 30 1 EIEF COc1ccc2c(c1)OC/C(=C\c1ccc(C(F)(F)F)cc1)C2=O 103295225 PIDXYJRVADNZDS-XYOKQWHBSA-N 334.293 4.373 30 1 EIEF CCCCCC/C=C/C(=O)/C=C/C=C/C=C/[C@@H](O)CCCC(=O)O 169692507 PFAITAZKDRRHRA-OFGMJHCFSA-N 334.456 4.367 30 1 EIEF Cc1ccc(/N=C/[C@@H](C(=O)c2cccs2)C(=O)C(F)(F)F)cc1 169693928 BNCAGORCZPTMKK-AHURVMIPSA-N 339.338 4.389 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(OC(F)(F)F)c1 587914393 DLZRCYDLJWJNIO-UHFFFAOYSA-N 341.716 4.229 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(/C(=N/O)CC[C@@]4(C)C(=O)O)[C@@H]2CC[C@H]1C3 1911585104 JAVMFLXIHUGHOH-JKISDYBCSA-N 331.456 4.480 30 1 EIEF CCc1ccc(/C(C)=N/Nc2nc(O)cc(-c3ccccc3)n2)cc1 13302201 RSHZUEHFYMKWDF-OEAKJJBVSA-N 332.407 4.248 30 1 EIEF O/N=C1\C[C@H](c2ccco2)N[C@@H](c2ccco2)[C@@H]1Cc1ccccc1 28711830 JKLQFUVSERRALE-XHYBJEPRSA-N 336.391 4.337 30 1 EIEF CCCCCCCCCCCCNc1nc(O)c2ncnc-2c(O)n1 101325822 YYIAZTGBAWFORS-UHFFFAOYSA-N 347.463 4.115 30 1 EIEF CC[C@H](C)n1ccnc1/C=C/C(=O)/C=C/c1nccn1[C@H](C)CC 103248373 ZDZDNJTZDIUCSG-AANMNFATSA-N 326.444 4.317 30 1 EIEF C#Cc1cccc(-c2nc3c(Br)cnc(Cl)c3[nH]2)c1 586880494 PXOSGNLQUZYOLE-UHFFFAOYSA-N 332.588 4.022 30 1 EIEF CC(C)C1=CC=CC(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587525403 PHEZKUYQHKEJKB-JOCHJYFZSA-N 336.431 4.381 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C[C@@H](O)C2CC2)cc1 587906261 WWDGVOXACBAYGL-LJQANCHMSA-N 326.823 4.062 30 1 EIEF CC1(C)OB([C@H]2CC[C@@]3(C2)NCCc2cc(Cl)ccc23)OC1(C)C 963376812 ATCHBLXYCFESMM-LIRRHRJNSA-N 347.695 4.327 30 1 EIEF O=C[C@H](CCCCCCCC=CCCC(=O)O)[C@@H]1C=C(CO)CC1 2356385067 RLKSPRZGPMMLAL-OALUTQOASA-N 336.472 4.282 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H](OC(=O)C(C)=CC)C=C(C)CC[C@H]12 2356481974 DCXOHMAYUCNKNU-KZNAEPCWSA-N 330.424 4.039 30 1 EIEF CN(C)[C]1C=C(N=C2CCCN2c2ccccc2)c2ccccc2N1 2356839910 QLDJNMPBBIJHQH-UHFFFAOYSA-N 331.443 4.203 30 1 EIEF C=CCOc1ccc(C(=O)Nc2cccc(NCCCC)n2)cc1 96273378 TZWDNLWDKGAPSI-UHFFFAOYSA-N 325.412 4.111 30 1 EIEF Oc1c(C=Nc2ccc(Cl)cc2)cnn1-c1cccc(Cl)n1 299872426 NYQWAIXBCOZOLQ-UHFFFAOYSA-N 333.178 4.030 30 1 EIEF aggregator N#Cc1ccc2c(C(=O)C3(c4ccccc4)CCOCC3)coc2c1 587279652 ZCPHHHVQIYQLSM-UHFFFAOYSA-N 331.371 4.236 30 1 EIEF C#Cc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603178 NHLZEBPZVFRWEG-UGKGYDQZSA-N 342.350 4.076 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](CC(C)(C)C#N)N1 587733589 OUUQSBHYLDGVAH-SKDRFNHKSA-N 325.225 4.103 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(Br)ccnc1F 587917669 ODGOAJIHGHWQHJ-UHFFFAOYSA-N 340.579 4.045 30 1 EIEF C#CCOc1ccc([C@@H]2N[C@H](CC)Cc3c2[nH]c2ccccc32)cc1 962958259 PHTZENNBYOEDQM-IERDGZPVSA-N 330.431 4.194 30 1 EIEF Cc1sc2c(c1C)CCN[C@@H]2[C@H](C=O)c1ccnc2ccccc12 963031207 SYJPBXUUZNPXNU-IEBWSBKVSA-N 336.460 4.083 30 1 EIEF COC(=O)[C@]1(C=O)CCC[C@@]2(C)c3cc4occc4c(C)c3CC[C@H]12 14620367 KCMVLVNQPVONBB-JBACZVJFSA-N 340.419 4.104 30 1 EIEF biogenic Fc1ccc(-c2csc(N/N=C\c3ccc4c(c3)OCO4)n2)cc1 33527505 LNKGDXOIABUOMT-UWVJOHFNSA-N 341.367 4.124 30 1 EIEF CCCCCCCC(F)(F)CCCCC[C@H](O)C[C@H](O)[C@H](C)N 84705946 RDYODIXCKUHTSH-ULQDDVLXSA-N 337.495 4.392 30 1 EIEF COc1ccc2ccccc2c1C=NN=c1cc[nH]c2ccc(F)cc12 253681880 GLQDDMLNJLKCSE-UHFFFAOYSA-N 345.377 4.404 30 1 EIEF COc1ccc([C@@](C#N)(CC[C@@H]2CCCCN2C)C(C)C)cc1OC 474606986 IGHCTFOXLCUWPJ-GHTZIAJQSA-N 344.499 4.386 30 1 EIEF CCCNCc1cccc(C#Cc2cc(Cl)ccc2OC)c1F 587916939 ZDBAHEUJWWGWNE-UHFFFAOYSA-N 331.818 4.387 30 1 EIEF C=CC(C)(C)c1cc([C@@H]2COc3cc(OC)ccc3C2)c(O)cc1O 15121037 IKCMROMNPXQPQU-AWEZNQCLSA-N 340.419 4.289 30 1 EIEF biogenic Cc1cc(F)ccc1/N=C1/CC(=O)/C(=C/c2c[nH]c3ncccc23)O1 1772602812 CIUXINGXNDQWMS-QJPGSKMASA-N 335.338 4.071 30 1 EIEF CCOC(=O)c1sc(N/N=C/c2ccc(C(C)C)cc2)nc1C 5598480 SDFILPSDQQZZML-VCHYOVAHSA-N 331.441 4.198 30 1 EIEF Cc1cccc(/C(N)=N/c2nc(-c3ccccn3)cc3ccccc23)n1 27554382 PDLRZUJASSAVIH-UHFFFAOYSA-N 339.402 4.037 30 1 EIEF C=CCSc1oc2cc(O)ccc2c(=O)c1-c1ccc(O)cc1 28457214 FKAROGFUWAQBSW-UHFFFAOYSA-N 326.373 4.149 30 1 EIEF O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(N2CCCCC2)cc1 33956889 ZIWGYTWHVZGFHW-CSKARUKUSA-N 326.352 4.074 30 1 EIEF CCCCCCCCCCCCCCC(=O)NN1CCNCC1 42923535 BHYJQRCEQFLSJL-UHFFFAOYSA-N 325.541 4.014 30 1 EIEF Cc1ccc(/C(O)=C/C=N/[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 104694564 OCJXTLAMYBWBBD-SOINVDRLSA-N 348.402 4.142 30 1 EIEF C=C[C@](C)(O)/C=C/[C@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]12C 238753857 YQHPIWOMQVRDNX-BLEDVOLGSA-N 332.484 4.432 30 1 EIEF COc1ccc(Cl)cc1C#Cc1nnc2ccccc2c1Cl 587913533 VFGADSMHTIXLCV-UHFFFAOYSA-N 329.186 4.345 30 1 EIEF C=CCCCCCCCCCC[C@H](C[C@@H](O)CCO)OC(C)=O 2356584380 CLHNFVPWIBAYQN-RBUKOAKNSA-N 328.493 4.139 30 1 EIEF COc1ccc2/c(=N/N=C/c3ccccc3Cl)cc(C)[nH]c2c1 84854158 YVZXSJSSEQFIPB-RGVLZGJSSA-N 325.799 4.073 30 1 EIEF O=C(CC12CC3CC(CC(C3)C1)C2)NOC(=O)Nc1ccc(F)cc1 96285640 OQUXDCPMNWVWSG-UHFFFAOYSA-N 346.402 4.012 30 1 EIEF CCOc1ccc(C#Cc2ccc([C@@H](C)NC(=O)C3CC3)cc2)cc1 169706268 UKBUTEUXIMXBQA-MRXNPFEDSA-N 333.431 4.072 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c2[nH]c(=N)ccc2c1 587909309 SETZUBUPCYEYNQ-UHFFFAOYSA-N 343.213 4.363 30 1 EIEF C#CCOc1cc(-n2nc(CC)c(Cl)c2CC)c(F)cc1Cl 5956025 ASQZZQIJHXYUJF-UHFFFAOYSA-N 341.213 4.455 30 1 EIEF CCCCCC(=O)C1=C[C@H]2c3c(ccc(O)c3C=O)C[C@@H]2C(C)(C)O1 13373580 URYRLKHCHORXCD-ZBFHGGJFSA-N 342.435 4.303 30 1 EIEF biogenic C[C@H](C#N)Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1 29477019 XBAPUWXHCIYKLY-LLVKDONJSA-N 325.755 4.366 30 1 EIEF CCCCCCNc1nc(C#N)nc2c1NCN2CC1CCCCC1 40876305 CJAGUFGJHNEKGQ-UHFFFAOYSA-N 342.491 4.110 30 1 EIEF C[C@@]1([C@@H](O)C#CC(F)(F)F)CC[C@@H]2c3ccc(O)cc3CC[C@@H]2C1 90714364 GCEHLIQGBSTENM-XFKAJCMBSA-N 338.369 4.155 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC[C@H]2C#N)N1 587738961 DVGGJPNUYKCZGX-RSAASHCRSA-N 337.236 4.031 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)[C@H](OC(=O)CC(C)C)C[C@H]12 14453549 YDKFFCLOGJQHFQ-DZYQBQNLSA-N 332.440 4.119 30 1 EIEF endogenous,in-man COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1 14557839 XEVCTBKORYCFCZ-UXBLZVDNSA-N 336.387 4.481 30 1 EIEF C=CCCSc1ncnc2c1cnn2Cc1ccc(Cl)cc1 28894988 ZSHTTWASXPRECK-UHFFFAOYSA-N 330.844 4.196 30 1 EIEF CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1Cl 36351946 YVXZOWJLSVIFIW-UHFFFAOYSA-N 327.852 4.421 30 1 EIEF COC(=O)[C@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@@H]2CC[C@H]1C3 101618538 BFOXEUCMTIYJAE-VEKCFWPQSA-N 332.484 4.387 30 1 EIEF COc1ccc(/C=N/NC(=S)Nc2cccc3ccccc23)cc1 141429874 NUSBAKWKTHOATC-DEDYPNTBSA-N 335.432 4.169 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(C(F)(F)F)c1N 587913895 MXEWUSULLYBICR-UHFFFAOYSA-N 325.717 4.349 30 1 EIEF CC(C)=CC(=O)CC(C)=CCCC(C)=CCC[C@@H]1C(=O)O[C@H]2O[C@@H]12 2356539396 NCGFJWTYZKCTJK-CMKODMSKSA-N 332.440 4.263 30 1 EIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=CC(=O)C=C(N)C1=O 2356702748 SCVXVYUEOHWNLK-STCFGPAYSA-N 327.468 4.096 30 1 EIEF CC(C)=CC(=O)c1c2c(c(O)c3c(=O)cc(C)oc13)C=CC(C)(C)O2 14590728 LYFQNGBFOUFZOD-UHFFFAOYSA-N 340.375 4.140 30 1 EIEF biogenic CC(C)(C)CN/C(=N\O)c1cccnc1Oc1ccc(Cl)cc1 72184896 DYTZHVYLDNTQRD-UHFFFAOYSA-N 333.819 4.299 30 1 EIEF C[C@@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@@H](C)C1)C2c1ccc(F)cc1 103276399 OABLDTPYTVHIRK-RYUDHWBXSA-N 339.410 4.019 30 1 EIEF COc1ccc(NC(C)(C)c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1 587201144 HNXOUYJMWBCEDJ-UHFFFAOYSA-N 340.814 4.444 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc2[nH]cc(CN(C)C)c12 587910975 CFPNCBVOYWWZPW-UHFFFAOYSA-N 338.838 4.291 30 1 EIEF CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(F)cc1C 587915026 HTILGTPAWTVSQW-UHFFFAOYSA-N 346.785 4.373 30 1 EIEF COc1cc(OC)c(OC)cc1C=CC(=O)c1cc(C)sc1C 2356579895 HFBQIPBWRHDIOM-UHFFFAOYSA-N 332.421 4.287 30 1 EIEF C=C[C@]1(C)CC[C@H]([C@]2(C)O[C@@H]2C=C[C@](C)(CO)OC)C[C@H]1C(=C)C 2356655689 KNRYDHYIBCELSZ-NJCPFYPZSA-N 334.500 4.282 30 1 EIEF CCCCCC=C[C@@H]1O[C@H]1[C@@H](O)CCCCCCCC(=O)OC 2356859461 SUVKYIFKHJKQCV-LNLFQRSKSA-N 326.477 4.155 30 1 EIEF COC(=O)[C@]1(C)CC(=O)C2=C(c3ccoc3)C[C@]3(C)C2=C1CC[C@H]3C 13385600 UZOFSGSGPZZHSD-YULWEGQASA-N 340.419 4.322 30 1 EIEF biogenic C[C@@H](C(=O)NO)c1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1 13672533 MDYVWGWVYYOPHM-SECBINFHSA-N 327.277 4.120 30 1 EIEF Cc1cc(Oc2ccc(/C(=N/O)N3CC=CC3)cn2)cc(C(C)C)c1 72182718 GENRTCVMEPMLRJ-XDOYNYLZSA-N 337.423 4.313 30 1 EIEF CCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 73138022 AOPMOBDYCUVEJI-KVTLELNYSA-N 342.479 4.293 30 1 EIEF CCN1CCC[C@H]1CC(=O)c1ccc(C#Cc2ccc(OC)cc2)cc1 95563295 IADYAKBUQIPXKK-NRFANRHFSA-N 347.458 4.152 30 1 EIEF CCCCC[C@H](O)/C=C/[C@@H]1C=CC(=O)/C1=C/CCCCCC(=O)O 101274465 UMVMSQVYPRJODL-GYAOVHHXSA-N 334.456 4.200 30 1 EIEF O=Cc1c(-c2ccccc2)nn(-c2ccccc2)c1/N=C/N1CCCC1 102396282 HDUVXZYIAATFAC-CJLVFECKSA-N 344.418 4.107 30 1 EIEF O=C1N[C@H](c2cc(C#Cc3ccccc3)ccn2)[C@@H](c2ccccc2)O1 167998249 MLGSJJSDUUXPSV-NHCUHLMSSA-N 340.382 4.004 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(CN(C)C2CC2)c1 587904078 ATBYYTVULXURNW-UHFFFAOYSA-N 325.839 4.343 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(F)cc1[N+](=O)[O-] 587915092 ISWWAANHRAICHF-UHFFFAOYSA-N 340.137 4.449 30 1 EIEF COc1ccc(C=Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1 1857621824 OMXDZANFIQFIPA-UHFFFAOYSA-N 336.240 4.165 30 1 EIEF N/C(=N/c1nc(-c2ccc(Cl)cc2)cs1)NCc1ccccc1 27635056 FIJZSSKCUYBMMT-UHFFFAOYSA-N 342.855 4.200 30 1 EIEF CC(=O)/C=C(C)/C=C/C=C(C)/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O 29346248 UHXSBDJTAQIFEF-DAYUCEGYSA-N 332.484 4.273 30 1 EIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(O)c1 103543943 MTKKKZPULWLOFP-FDCFBWIESA-N 341.407 4.010 30 1 EIEF N#Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 169699955 FHLIHDNYEWQGLO-UHFFFAOYSA-N 331.350 4.261 30 1 EIEF COc1ccc([C@](C#N)(CC[C@H]2CCCCN2C)C(C)C)cc1OC 474606998 IGHCTFOXLCUWPJ-NQIIRXRSSA-N 344.499 4.386 30 1 EIEF N#Cc1cc(F)ccc1-c1nc2cc(-c3ccc(N)c(N)c3)ccc2[nH]1 587157581 BIRKKHYOFHXEPU-UHFFFAOYSA-N 343.365 4.072 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc(Cl)cc1)O2 587379397 UOGIOFXOLSHDDD-SFHVURJKSA-N 326.783 4.005 30 1 EIEF CC[C@H](C)[C@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571643 RDIFLCAMQQQJEY-ROOHIHILSA-N 337.375 4.052 30 1 EIEF N#Cc1c(-c2ccccc2Br)[nH]c2cccc([N+](=O)[O-])c12 587644209 PWOFFHXPYGAVDQ-UHFFFAOYSA-N 342.152 4.377 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)NCC(C)(C)O2 587908929 MLDCDYOPRWQDQS-UHFFFAOYSA-N 327.811 4.331 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(C(=O)O)sc2c1 587920874 OFJSCQDQXDARLU-UHFFFAOYSA-N 343.791 4.056 30 1 EIEF Cc1c(Br)cc2nc(C#Cc3ccccc3)[nH]c2c1C 587953646 ONRZPIGWFWTDIX-UHFFFAOYSA-N 325.209 4.342 30 1 EIEF COc1ccc2c(c1)CCC(=Cc1cncc(Br)c1)C2=O 1857603185 LMWRPDYABXMBIF-UHFFFAOYSA-N 344.208 4.065 30 1 EIEF CCCCC[C@H](O)C=CC=CC=CC=C[C@H]1O[C@H]1CCCC(=O)O 2356305463 YNHSGCYEQVDEOY-OTWHNJEPSA-N 334.456 4.175 30 1 EIEF C=C(C)[C@@H]1Oc2c(OC)cc(C(C)=O)cc2[C@@H]1OC(=O)CCC=CC 2356399951 LMMRLYBIZFYULK-ICSRJNTNSA-N 344.407 4.176 30 1 EIEF C=CCc1ccc2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@@H](C)O2 2356534744 QAIBJTMAFBLXQU-ZUOKHONESA-N 326.392 4.333 30 1 EIEF C=C1C=C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC(=CC(=O)OC)CO 2356625474 NYSANASQZRWHDH-OPYAIIAOSA-N 332.484 4.433 30 1 EIEF C=C(C(=O)OC)[C@H]1CC/C(C)=C/CC[C@@](C)(O)C=CC[C@@]2(C)O[C@@H]2C1 299844285 HRPMNAKVKOFOIM-FPAJACGVSA-N 348.483 4.097 30 1 EIEF C#CCC1(c2nc3ccc(Br)c(O)c3[nH]2)CCCCC1 586877804 QBTQJQJDMVCJKS-UHFFFAOYSA-N 333.229 4.256 30 1 EIEF N#Cc1cc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1C#N 586895935 CNGMGCGCZJHKTI-UHFFFAOYSA-N 336.354 4.346 30 1 EIEF N#Cc1cc2nc(-c3cc4ccccc4c(Cl)n3)[nH]c2cc1C#N 587086110 SGGROFMZPWWHLD-UHFFFAOYSA-N 329.750 4.175 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C=O)cc(Cl)c1OC 587900462 PKGHQJYJDYBASI-UHFFFAOYSA-N 335.186 4.223 30 1 EIEF CCCN(CCC)C(=O)/C=C/C(=O)c1ccc(Cl)c(Cl)c1 1857585886 JOTIUAOARAQWHI-BQYQJAHWSA-N 328.239 4.381 30 1 EIEF CC[C@]1(C)CC[C@@H]2C(=C(O)C(=O)[C@@H]3C(C)(C)CCC[C@]23C(=O)O)C1 2356862532 VBVVURYNDOGSMT-JMLZYGAQSA-N 334.456 4.495 30 1 EIEF Fc1cccc(/C=N/N=c2\cc[nH]c3ccc(C(F)(F)F)cc23)c1 45228926 SFAHWRNXWOEOEX-AUEPDCJTSA-N 333.288 4.261 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc3c(c1)CCCC3)O2 587388002 YTNSOUPVPVQYLG-JOCHJYFZSA-N 346.430 4.230 30 1 EIEF Cc1ccnc2c1CCN[C@]2(CCCC#N)c1ccc(Cl)cc1 963071876 LPRQDTPBDINABR-LJQANCHMSA-N 325.843 4.127 30 1 EIEF CCCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N\CCCCCC(=O)O 1779851148 TZKIWMKYQIJOKA-IHRGLGMASA-N 337.460 4.464 30 1 EIEF CO[C@]1(C(C)C)C=C2C(=O)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2CC1 473089731 LPYIFWOTSGRWLD-WLJLVMMNSA-N 334.500 4.140 30 1 EIEF C[C@@H](C#N)c1c(-c2ccccc2F)[nH]c2ccc(S(C)(=O)=O)cc12 587650429 VIGGVFDXQWJJAF-NSHDSACASA-N 342.395 4.005 30 1 EIEF C=CCOc1ccc(C(=O)O)cc1C#Cc1cc(Cl)ccc1OC 587900366 NQZRDRQNGMBRRM-UHFFFAOYSA-N 342.778 4.011 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@H]([C@@H](C)N=O)CO2 587908608 COIABYSQFIUCOQ-PXAZEXFGSA-N 341.794 4.379 30 1 EIEF COc1ccc(C(=O)C=Cc2ccc(O)cc2)c2c1CCC(C)(C)O2 2356624389 WFYQZYWGEYJLJY-UHFFFAOYSA-N 338.403 4.401 30 1 EIEF C=CCN1[C@@H]2CCC[C@@H]1CC(NC(=S)Nc1ccc(Cl)cc1)C2 1370339 UUQVNTQDTJDZKT-IAGOWNOFSA-N 349.931 4.198 30 1 EIEF C=C(C)[C@H]1CCC2=C[C@@H](OC2=O)[C@@H](C(=C)C)c2cc(C(=O)O)c(o2)C1 14682081 MWPXGKCYXBBIKZ-BJOOFOGMSA-N 342.391 4.018 30 1 EIEF biogenic O=C(O)CCCC#CC#C/C=C/CCCCC#C/C=C/Br 40915681 FBQBLKRYQBDOAU-UUUWWEMDSA-N 347.252 4.277 30 1 EIEF O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2c3ccccc3ccc12 1772581012 BAKYVKJVQXJPSV-UHFFFAOYSA-N 326.307 4.035 30 1 EIEF N#Cc1c(-c2ccccc2)[nH]c2c(I)cccc12 1857585952 WQZOQCNUCCPVTE-UHFFFAOYSA-N 344.155 4.311 30 1 EIEF C=CC[C@]12O[C@]3(OC)C[C@H]1[C@H](C)[C@H](c1ccccc1)[C@H]2[C@@]3(O)CC=C 169314042 GKPNUFZIPLSBQN-BDTKQLCPSA-N 340.463 4.051 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1cc3ccccc3o1)O2 587387743 WHQHATSFFORAGN-FQEVSTJZSA-N 332.359 4.098 30 1 EIEF N#Cc1ccc2c(c1)CC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587509527 ZOULWWWJNILDAC-QFIPXVFZSA-N 329.399 4.244 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2cccnc2)nc1 587908466 XBNPUQWCTJFZTJ-UHFFFAOYSA-N 336.778 4.331 30 1 EIEF CC#CCCCCCCCc1nc2ccc(OCCN(C)C)cc2[nH]1 587956963 NWYADIFPIIJMJI-UHFFFAOYSA-N 341.499 4.410 30 1 EIEF C=CC(=C)[C@H](O)C[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]21C 2356397152 IIGPPXIGHDODBE-SACAXFFCSA-N 332.484 4.432 30 1 EIEF COc1c(F)cccc1C1=CC(=O)C[C@H](c2ccc3c(c2)OCO3)C1 36389334 KBUYVNGJNIZOLB-CYBMUJFWSA-N 340.350 4.093 30 3 EIEF COc1ccc(/C=C/c2c(C#N)c(-c3ccccc3)nn2C)c(OC)c1 49073487 IAIVZWCCTPFJGN-ZRDIBKRKSA-N 345.402 4.146 30 1 EIEF CC/N=c1\c(/N=C(\O)Nc2ccc(C)cc2)c(O)oc2ccccc12 103632662 MSFDPMKEYBBUQX-SILNSSARSA-N 337.379 4.025 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC[C@@H](C#N)C2)N1 587741265 MNTIEEADVIQGBF-UVWXRNBGSA-N 337.236 4.031 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccnc2cc([N+](=O)[O-])ccc12 587911255 ORXHMOWNGBWZQP-UHFFFAOYSA-N 338.750 4.205 30 1 EIEF CCOC(=O)c1c(C)n[nH]c1N/N=C/c1ccc(-c2ccccc2)cc1 40847693 MOPZWHKKYQZDSY-FYJGNVAPSA-N 348.406 4.008 30 1 EIEF O/N=C(/c1ccc(Oc2ccc(F)cc2)nc1)N1CCCCCC1 101807131 IUDPRXBVTFEICW-UZYVYHOESA-N 329.375 4.025 30 1 EIEF Cc1ccc([C@@H](C)[C@@H](O)c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1 586885775 CXWWFQNHGBMAOH-PIGZYNQJSA-N 325.799 4.234 30 1 EIEF Fc1cc(CCc2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc(F)c1F 587138341 IIQCIZSPDDROFA-UHFFFAOYSA-N 348.221 4.322 30 1 EIEF CC(=CCc1c(C)c(=O)c2ccccc2n1C)CC[C@H]1OC1(C)C 2356421285 DSXHBOUOVLEJIT-LJQANCHMSA-N 325.452 4.293 30 1 EIEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)C(C)=CC)[C@H]2C1 2356563342 YJODTOISTQPGHW-WRWLIDTKSA-N 332.440 4.279 30 1 EIEF CCCCCC=CC[C@@H]1O[C@H]1[C@@H](O)CCCCCCC(=O)OC 2356721383 CNQBJCXXCMJDMO-LNLFQRSKSA-N 326.477 4.155 30 1 EIEF CCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO 32840812 CXUXMSACCLYMBI-FPLPWBNLSA-N 328.493 4.140 30 1 EIEF endogenous,in-man COc1ccc([C@]23Cc4ccccc4[C@H](O2)C2=C(CCCC2=O)O3)cc1 36379215 DLFUHCLEKOLYAQ-VXKWHMMOSA-N 348.398 4.199 30 1 EIEF Cc1ccc(C#Cc2ccc3c(n2)CCN(C2CCCCC2)C3=O)cc1 71334051 QTALUAWSOSSAIK-UHFFFAOYSA-N 344.458 4.121 30 1 EIEF Cc1cn(/C(=N\O)c2ccc(Oc3ccc4ccccc4c3)nc2)cn1 72184388 HKLUTSYAVZZFHH-ATJXCDBQSA-N 344.374 4.216 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(CCC#N)c3ccccc13)O2 587391556 SDOBNNVDVXGHSI-HXUWFJFHSA-N 345.402 4.152 30 1 EIEF CCn1c(C)cc(C=C2SC(=Nc3ccccc3)NC2=O)c1C 1857621846 ZPQHJGQIEUHJLQ-UHFFFAOYSA-N 325.437 4.016 30 1 EIEF CCCCCCCCCCCCN1C(=O)C(C(C)=O)=C(C)[C@@]1(C)O 1544511 SSOJRPSBFFTXMD-HXUWFJFHSA-N 337.504 4.364 30 1 EIEF O=[N+]([O-])c1ccc([S@+](O)N(c2ccccn2)C2CCCCC2)cc1 3680861 CDBVVQHNDOWWRS-XMMPIXPASA-N 346.432 4.194 30 1 EIEF CCCCc1nc(Cl)c(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)n1C 72107903 GSXUNJSELUMSHA-ZHACJKMWSA-N 347.802 4.220 30 1 EIEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C=C[C@]2(C)[C@@H]1CC[C@@]21CCC(=O)O1 253701830 MAOUCZIVZYSJER-CHBSCGLWSA-N 338.447 4.146 30 1 EIEF CCCCCCCC(=O)NCCCc1nc2cc(C)cc(F)c2[nH]1 587228600 UBHJCGHSVNKKOW-UHFFFAOYSA-N 333.451 4.420 30 1 EIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(F)cc1)CC2=O 587465077 AEMYGGAJRJAELG-FQEVSTJZSA-N 339.366 4.258 30 1 EIEF C#CCOc1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587478651 GUJNNALTDLEIMM-FQEVSTJZSA-N 336.387 4.063 30 1 EIEF C[C@@H]1[C@H]2CC[C@H]3[C@@H]4C(=NO)C=C5C=CCC[C@]5(C)[C@H]4CC[C@@]32CN1C 2356435108 RMQJIPPPSVTITL-BJPPZKAMSA-N 340.511 4.486 30 1 EIEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(CO)C(=O)OC)[C@@H]1CCc1ccoc1 2356659856 VVRSQBGCRLDCNK-ZFMNYDKASA-N 346.467 4.137 30 1 EIEF C=C1CC[C@H]2[C@@]3(C)CCC[C@@]2(COC3=O)[C@H]1CC(=O)c1ccoc1 15166190 NELUXAHWLQZBLF-SMMRIJLZSA-N 328.408 4.168 30 1 EIEF biogenic Cc1ccc(/C(=N/O)NCC2CC2)c(Oc2ccc3ccccc3c2)n1 72185773 AGVHMZNCIZRJOB-UHFFFAOYSA-N 347.418 4.471 30 1 EIEF CCCCC[C@H](O)C/C=C1/C(=O)CC[C@@H]1C/C=C\CCCC(=O)O 95626181 JTEYGOLPGOYFJI-GJGHEGAFSA-N 336.472 4.424 30 1 EIEF in-man COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1Cl 587902552 YPKWCMCGXUUXLQ-UHFFFAOYSA-N 335.186 4.188 30 1 EIEF CC(=O)C=C[C@@H]1C(C)=C[C@@H](OC(=O)Cc2ccccc2)CC1(C)C 2356788745 CJVOWKUNSINKEI-RTBURBONSA-N 326.436 4.279 30 1 EIEF COc1ccc2c(N/N=C/c3ccnc4ccccc34)ccnc2c1 42920617 CSCRZIYOAWXFKA-YDZHTSKRSA-N 328.375 4.238 30 1 EIEF CC1(C)Cc2c(sc(/N=C\N3CCCCCC3)c2C#N)C(C)(C)N1 100508790 RDTAVHSWBUZPEO-BKUYFWCQSA-N 344.528 4.315 30 1 EIEF CCC[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336379 MXEIZHUKSAKTAH-AZUAARDMSA-N 339.366 4.343 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2oc(C(=O)O)cc2c1 587907427 MOQBVXYADPSSDM-UHFFFAOYSA-N 326.735 4.193 30 1 EIEF CCCCCCCCN(CCCCCCCC)C(=O)[C@@H](N)[C@H](C)O 1857537342 IRJMCEUPHKYZHP-OALUTQOASA-N 342.568 4.244 30 1 EIEF COc1cc(NCc2cc3cc(Cl)ccc3nc2O)ccc1C#N 1857541862 DHTDEOJRSYUVPD-UHFFFAOYSA-N 339.782 4.086 30 1 EIEF N#Cc1ccc2[nH]c(-c3cncnc3)c(-c3ccc(F)c(Cl)c3)c2n1 40431276 ACJHDNQLSVYCSQ-UHFFFAOYSA-N 349.756 4.351 30 1 EIEF CCCCCCCC[C@H]1[C@@H]2C[C@H]3[C@H](O)C=C(C(=O)O)[C@@H]4C=C[C@H]1[C@H]2[C@@H]43 84671594 SBFRUSBMDXTFNO-UCKPTORISA-N 344.495 4.423 30 1 EIEF CCCCC/C=C\C[C@H]1C(=O)C=C[C@H]1/C=C/[C@H](O)CCCC(=O)O 169622166 CDKUBBLBBNPSIE-WPRMYMKKSA-N 334.456 4.056 30 1 EIEF 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C=CCc1cccc2nc([C@H](CN)Cc3ccc(Cl)cc3)[nH]c12 587068772 DELGIVJPIKINFQ-HNNXBMFYSA-N 325.843 4.230 30 1 EIEF CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@@H](F)C#N)CC2=O 587464366 PAPYSXRCWUZGJJ-AZUAARDMSA-N 339.366 4.067 30 1 EIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCCC#N)N1 587736289 ZUMGVEBYHNHGSH-BONVTDFDSA-N 325.225 4.031 30 1 EIEF C=CCNCc1cc(C#Cc2cc(Cl)ccc2OC)ccc1F 587915374 MXAJJRUDGZDXGY-UHFFFAOYSA-N 329.802 4.163 30 1 EIEF C=CCc1cc([C@@H](C)Cc2ccc3c(c2)OCO3)c(OC)cc1O 2356607958 XWOKJVMBGVZLKA-ZDUSSCGKSA-N 326.392 4.204 30 1 EIEF COc1cc2cc(c1O)Oc1ccc(cc1)CCC(O)=CC(=O)CC2 2356643261 MJEDANOZDIWLOG-UHFFFAOYSA-N 340.375 4.083 30 1 EIEF C=C1[C@H](c2ccc(O)c(OC)c2)O[C@@H](c2ccc(O)c(OC)c2)[C@@H]1C 2356702741 RHXVDBNZZTVOBN-TVNIXMEMSA-N 342.391 4.120 30 1 EIEF CCCCCCCCCCCCSC[C@@H](NC(C)=O)C(=O)O 84385796 HPZZGVFYSPYKIA-MRXNPFEDSA-N 331.522 4.230 30 1 EIEF C#CC1CCC2(CC1)N[C@H](C)Cc1cc(Br)c(F)cc12 587820295 ZTNNRXYOZJNBJG-ZBFVHZJFSA-N 336.248 4.141 30 1 EIEF Cc1nn(CCc2nc(-c3ccc(C#N)cc3)cs2)c(C)c1Cl 587921631 MNTHVYPJALEUSA-UHFFFAOYSA-N 342.855 4.391 30 1 EIEF CC1=NN(c2ccccc2)C(=O)[C@]12C(=O)C=CC[C@@H]2c1ccc(C)cc1 653745123 JBBJDVSQJSMBMB-DENIHFKCSA-N 344.414 4.017 30 1 EIEF CC(C)=C1C[C@]2(C)[C@H](C)C[C@@H](OC(=O)C=CCS)C[C@@H]2CC1=O 2356477369 UJGGTPOZNYWRBS-DEXNDLTESA-N 336.497 4.136 30 1 EIEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC=CC[C@@]43C)[C@@H]1CCC2=NNC(N)=S 2356730962 RSUWOSICFQPDCA-NIDXHAAISA-N 345.556 4.384 30 1 EIEF CC[C@@H](C)N=C(C)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356861693 ULZHHKHRJBAWDO-CQSZACIVSA-N 334.419 4.304 30 1 EIEF CC(C)(C)c1ccc(O)c(N/C=C2\C=C(Br)C=CC2=O)c1 100496890 VCGWTGIUVIXJGK-ZHACJKMWSA-N 348.240 4.403 30 3 EIEF C=CC(C)(C)c1cc2c(cc1O)OC[C@@H](c1ccc(OC)cc1O)C2 14594253 FSGITBYHHHOHAL-AWEZNQCLSA-N 340.419 4.289 30 1 EIEF biogenic C=C[C@H](O)c1nnc(Nc2cccc(Oc3ccccc3)c2)s1 82078131 KPDPQYFGFFZTQN-HNNXBMFYSA-N 325.393 4.293 30 1 EIEF N#Cc1ccc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c2c1 587017976 UMJBKTDVALYAJZ-UHFFFAOYSA-N 344.399 4.160 30 1 EIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(C)o1)CC2=O 587470593 UFQXXCUBEAXBSK-LJQANCHMSA-N 325.364 4.021 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCCC2=O)cc1F 587916684 SEHAWLJGQDXCBW-UHFFFAOYSA-N 343.785 4.014 30 1 EIEF N#Cc1c(F)cc([C@H]2c3c(F)cccc3C[C@@H]3CCCN32)cc1F 963100768 JGSWJOOTBHYJTR-DJJJIMSYSA-N 328.337 4.085 30 1 EIEF CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1 5100964 MXBPETZDYZQBHK-HXUWFJFHSA-N 336.391 4.197 30 3 EIEF C=C(C)[C@H](O)CC[C@]1(C)C=Cc2cc(O)c(Br)cc2O1 13430764 RPOGCBIGULLXEB-CJNGLKHVSA-N 339.229 4.036 30 1 EIEF biogenic CC(C)(C)[C@@]1(CS)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587615551 YEUSJJIIRHXULO-KXBFYZLASA-N 344.432 4.069 30 1 EIEF C#Cc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587817256 AXGLVRYOGLWNDW-ZMZPIMSZSA-N 344.227 4.193 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(Br)c1N 587899505 DJBAIVFMOIXFDN-UHFFFAOYSA-N 336.616 4.093 30 1 EIEF COc1ccc(Cl)cc1C#Cc1nc(Br)sc1C 587920292 CJDQOMUKMCRCBA-UHFFFAOYSA-N 342.645 4.276 30 1 EIEF C=C1CC[C@H](C)[C@](C)(CCC2=CCOC2=O)CC=CC=C1C(=O)O 1857742787 ONFWNHLCKGVKGW-YWZLYKJASA-N 330.424 4.200 30 1 EIEF CC(C)=C[C@H](O)CC(C)=CCCC(C)=CCC[C@@H]1C(=O)O[C@@H]2O[C@H]21 2356501788 MWCBIZFZQBYZJE-JPLJXNOCSA-N 334.456 4.055 30 1 EIEF C#CC=CC#CC#CCCCCC(Br)=CCCCC(=O)O 2356621591 IQBQVQQXKHQANW-UHFFFAOYSA-N 347.252 4.277 30 1 EIEF O=[N+]([O-])c1ccc(/C=N/c2ccc3[nH]c(-c4ccncc4)nc3c2)cc1 2490532 KOORZTJVVBYXKT-CIAFOILYSA-N 343.346 4.284 30 1 EIEF C=CCn1c2c(c(=O)n1-c1ccccc1F)[C@H]1CC[C@]2(C)C1(C)C 141976351 VNOUQSPHCUCMJL-XCLFUZPHSA-N 326.415 4.139 30 1 EIEF C=C1CC[C@H](OC(=O)/C(C)=C/C)[C@]2(C)CC[C@@H](C(=C)C(=O)OC)C[C@@H]12 238758088 HFXJNUBTMKHGTC-GKXFALRTSA-N 346.467 4.366 30 1 EIEF Cc1cc2nc(COc3ccc(C#N)cc3)[nH]c2cc1Br 587190332 KDMUUGIRRZTGFR-UHFFFAOYSA-N 342.196 4.085 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@](C)(CCC#N)c1ccccc1)O2 587387536 UIDDXDJFJFYLCS-FPOVZHCZSA-N 334.419 4.173 30 1 EIEF C[C@@]1(c2ccc(OCC#N)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587507065 RCMKGGJGPOXUPP-QFIPXVFZSA-N 347.414 4.348 30 1 EIEF CC[C@H](C)[C@@]1(CC#N)N[C@H](C)Cc2ccc(F)c(Br)c21 587728716 AUHJLRXGCBOVHD-LYOVBCGYSA-N 339.252 4.277 30 1 EIEF C#Cc1ccccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587819295 LQHWNWIMHOGVJI-ADLMAVQZSA-N 344.227 4.193 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)c2cccnc2)cc1 587905444 VCTKKIGZDOLKKK-UHFFFAOYSA-N 347.801 4.374 30 1 EIEF CCCCCCCCNc1cncc(C(=O)NCc2ccccc2)n1 653782769 VSJOPUOBRLSDJZ-UHFFFAOYSA-N 340.471 4.179 30 1 EIEF Cc1ccc(-c2csc(NN=C3C[C@@H]4CC[C@H](C3)N4C)n2)cc1 1857541046 ZIWLYFLDCSFCMM-IYBDPMFKSA-N 326.469 4.143 30 1 EIEF Cc1c(O)c2c(c(C(=O)C=Cc3ccccc3)c1O)OC(C)(C)C=C2 2356465587 ADEFODYSLAAMOM-UHFFFAOYSA-N 336.387 4.487 30 1 EIEF C=C(C)C(=O)O[C@@H]1CC[C@@H]2C(=O)c3occ(C)c3[C@H](OC)[C@@]2(C)[C@@H]1C 2356666384 XEECUIOHUNBJHO-JCNKTHLJSA-N 346.423 4.012 30 1 EIEF CCCCCC#C[C@@H]1C[C@@]12C(=O)Nc1ccc(Br)cc12 28572240 UFXGIIIMPNMXKA-SJKOYZFVSA-N 332.241 4.243 30 1 EIEF CN(C(=O)c1ccc(-c2ccc(C#N)cc2)s1)c1cccc(O)c1 95583275 QFGUHUHJXPEQMT-UHFFFAOYSA-N 334.400 4.269 30 1 EIEF CC(C)=CCc1c(O)cc2c(c1O)C(=O)C=C(c1ccc(O)cc1)C2 238760792 CSBQMYRDMKMBMM-UHFFFAOYSA-N 336.387 4.135 30 1 EIEF CCCCCCCC(=O)NCCCc1nc2ccc(C(C)=O)cc2[nH]1 587227872 BOFJJUOIRNFBDM-UHFFFAOYSA-N 343.471 4.175 30 1 EIEF CCCCCCCC(=O)NCCCc1nc2cc(OC)c(C)cc2[nH]1 587227893 CBPMENJJBBSTJM-UHFFFAOYSA-N 345.487 4.289 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(O)cccc1OC(F)(F)F 587914555 JJHLKMNHECBZHZ-UHFFFAOYSA-N 342.700 4.353 30 1 EIEF Cc1cc2c(O)c3c(c(O)c2o1)[C@]1(C)CC[C@@H]2C[C@@]2(C)C1=C(O)C3=O 2356524012 MVSHREZIIDDWGS-CGJGAWMVSA-N 340.375 4.239 30 1 EIEF COC(=O)C1=CC=C(C(C)C)CCC(C)=CC[C@H](O)[C@@]2(C)O[C@@H]2CC1 2356802414 SEUNZKDRGIBKTO-QKNQBKEWSA-N 348.483 4.097 30 1 EIEF CC[C@@H]1Sc2ccccc2N(C/C(O)=N/Cc2cccs2)C1=O 2953500 NPFYLHBSBKBDLR-AWEZNQCLSA-N 346.477 4.122 30 1 EIEF CC1=C2CCc3cc(C(=O)Nc4ccc(C)cc4)ccc3N2CCC1=O 28354192 OVWDTBROBCFVGQ-UHFFFAOYSA-N 346.430 4.247 30 1 EIEF C[C@]1(c2ccccc2OCC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587505470 MLEFDMZVOPBZQI-JOCHJYFZSA-N 347.414 4.348 30 1 EIEF N#Cc1ccc(-c2csc(/C(=C\c3ccccc3O)C(=O)O)n2)cc1 587921728 VPLZVYPDMPLRJE-OQLLNIDSSA-N 348.383 4.013 30 1 EIEF CCCCC[C@H](O)C=C[C@@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O 2356603984 MYHXHCUNDDAEOZ-FGTMMUONSA-N 334.456 4.056 30 1 EIEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@H](C=O)[C@H]2CCc1ccoc1 2356650782 QZJYXURBLGNZFG-ARXXEPJESA-N 346.467 4.423 30 1 EIEF CCCCCCCNC(=O)Oc1cccc2c1OC[C@H]1CCN(C)[C@@H]21 36286940 LCLQRXYSCAZUJT-CRAIPNDOSA-N 346.471 4.131 30 1 EIEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NC(C)C)cc1 72186010 SLMLACBMIWAZHL-UHFFFAOYSA-N 331.441 4.038 30 1 EIEF CC(C)=CCC(=O)[C@]1(O)C(O)=C(CC(C)C)C(=O)[C@@H]1CC=C(C)C 101681469 HGCDMHAYVCWOSZ-JXFKEZNVSA-N 334.456 4.056 30 1 EIEF CO/N=C(\c1ccon1)c1ccccc1COc1cccc(C)c1C 103281168 LVZQKOFQMLCPAC-XDOYNYLZSA-N 336.391 4.269 30 1 EIEF N#Cc1ccc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)cc1 1857628489 BMDZLJLUWYEHSB-UHFFFAOYSA-N 333.435 4.272 30 1 EIEF N#C[C@@H](C(=O)COc1ccc(Cl)cc1)c1nc2ccccc2s1 46441637 KGVBSZSHTRFLBM-ZDUSSCGKSA-N 342.807 4.205 30 1 EIEF CC1CCC(N/C(=N\O)c2ccc(Oc3ccc(F)cc3)nc2)CC1 72181652 RVWSRTJMSQESJN-UHFFFAOYSA-N 343.402 4.317 30 1 EIEF COc1cc(/C=C/C(=O)Sc2ccccc2)cc(OC)c1OC 73138623 ZKXXCQBSWZOXPJ-MDZDMXLPSA-N 330.405 4.045 30 1 EIEF COc1cccc(/C=C/C(=O)/C=C(O)/C=C/c2cccc(OC)c2)c1 101651336 PESKYAXDUKYINS-ZFULPTHRSA-N 336.387 4.441 30 1 EIEF CC/N=c1\c(N/C(O)=N/c2cccc(C)c2)c(O)oc2ccccc12 103632414 RWWCVMDKVPTBGE-SILNSSARSA-N 337.379 4.025 30 1 EIEF COc1ccc(Cl)cc1C#CCc1cccc(Br)n1 587898841 SKTOOHCFHULSCC-UHFFFAOYSA-N 336.616 4.100 30 1 EIEF CCCCC[C@](C)(O)C=C[C@H]1C=CC(=O)[C@H]1CC=CCCCC(=O)O 2356710205 UEBXYYKXJUBAJX-LQWHRVPQSA-N 348.483 4.446 30 1 EIEF C=CC[C@]12O[C@]3(OC)C[C@@H]1[C@@H](C)[C@@H](c1ccccc1)[C@H]2[C@@]3(O)CC=C 195489956 GKPNUFZIPLSBQN-HGMIMVGUSA-N 340.463 4.051 30 1 EIEF CSC[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@H]12 261094863 FDHUZZLLTRFCDB-RISVGRPXSA-N 332.509 4.431 30 1 EIEF Cc1cc(Cl)ccc1O[C@H](C)c1nc2cc(C#N)c(C#N)cc2[nH]1 587067762 OGYVSHZTXXWAAH-LLVKDONJSA-N 336.782 4.408 30 1 EIEF N#Cc1cccc2nc(-c3cc(Br)c(F)cc3F)[nH]c12 587136597 SKEQKQZNHBOIJI-UHFFFAOYSA-N 334.123 4.142 30 1 EIEF Cc1cc(Br)cc2[nH]c(C=NOCc3ccccc3)nc12 587189948 HWBUMRICULRUJW-UHFFFAOYSA-N 344.212 4.185 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1cc3ccccc3o1)O2 587387744 WHQHATSFFORAGN-HXUWFJFHSA-N 332.359 4.098 30 1 EIEF N#CCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587502009 DLZTUGXJVRGUBJ-FQEVSTJZSA-N 333.387 4.174 30 1 EIEF COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(Cl)c1 587901235 WPMLWRHLMWRBKH-UHFFFAOYSA-N 335.186 4.188 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@@H](N)CC(C)(C)O2 587909328 SSTUYZZSYVRPMF-KRWDZBQOSA-N 341.838 4.309 30 1 EIEF COc1ccc([C@@]2(CC#N)c3ccc(F)cc3C[C@H]3CCCN32)cc1 963095929 DXQHLSGFPDUZSV-NQIIRXRSSA-N 336.410 4.012 30 1 EIEF C=CCc1cc(/C=C/C(=O)c2cccc(N(C)C)c2)c(OC)cc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c1cc(F)ccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 169699956 GZIGYNCFUJQPKH-UHFFFAOYSA-N 331.350 4.261 30 1 EIEF CON=C(c1ccon1)c1ccccc1COc1cccc(Cl)c1 472824872 AQJXENAVLSSCML-UHFFFAOYSA-N 342.782 4.306 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(C=O)c1 587899772 DOFXBIABBQVPMU-UHFFFAOYSA-N 349.611 4.323 30 1 EIEF N#Cc1ccc(Nc2nccc(OCc3ccccc3Cl)n2)cc1 1772641991 MNFCLBKEIAPDBU-UHFFFAOYSA-N 336.782 4.324 30 1 EIEF C=CCc1ccc(/C=C/C(=O)O)cc1OC(=O)CCc1ccccc1 1857614646 ZOHPZUKIGRAWDC-JLHYYAGUSA-N 336.387 4.051 30 1 EIEF C#CCN[C@H]1CCc2c(OCCc3ccc(Cl)cc3)cccc21 1857630653 KFTWXEOQAZNMRK-IBGZPJMESA-N 325.839 4.172 30 1 EIEF C=CCOc1cc(/N=N/c2cc(OC)c(OC)c(OC)c2)ccc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biogenic C=C[C@@H](OC(=O)CC(C)C)c1ccc(OC(=O)C(C)C)c(OC)c1 15113392 ZMQPXMBRSIEPJQ-OAHLLOKOSA-N 334.412 4.073 30 1 EIEF biogenic CCCCCCCCCC(=O)CC(=O)NCc1ccc(OC)cc1 72107230 IDHJMCULMVPEFD-UHFFFAOYSA-N 333.472 4.411 30 1 EIEF N#Cc1cc2nc(CCCCCCCCCCCO)[nH]c2cc1C#N 586894445 FYINDTGKIODGLT-UHFFFAOYSA-N 338.455 4.352 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(C)[nH]c2c(C)cccc2c1=O 587903345 ORYNXMYJGCRMFO-UHFFFAOYSA-N 337.806 4.207 30 1 EIEF COc1ccc(/C=N/Nc2ccc(-c3ccc(Cl)cc3)nn2)cc1 653784951 DGLZDVBCGPIKJE-UDWIEESQSA-N 338.798 4.252 30 1 EIEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(Cc2ccc(C#N)cc2)N1 962946201 KPQJVAKJMITXLV-VGOFRKELSA-N 329.447 4.422 30 1 EIEF CCCC[C@H](O)C=CC1=C(CC=CCCCCC(=O)O)C(=O)CC1 2356594095 IROXPWJOFNFEAI-KRWDZBQOSA-N 334.456 4.345 30 1 EIEF COC(=O)C1=C(C(C)C)N=C(C)[C@@H](C#N)[C@@H]1c1ccccc1Cl 169724029 GGNCDUMHXVDIIT-HIFRSBDPSA-N 330.815 4.121 30 1 EIEF CCOc1ccc(OCC)c(C(=O)c2coc3cc(C#N)ccc23)c1 587278681 IXMOLWCSSFURCW-UHFFFAOYSA-N 335.359 4.333 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C#N)ccc1Br 587900368 NUESBLCDSRZELE-UHFFFAOYSA-N 346.611 4.383 30 1 EIEF C=C[C@]1(C)[C@@H]2C(=O)C=C3[C@@]21CC[C@H](C(=C)C)[C@@]3(C)CCC(=O)OC 2356519157 PUOMIIWLYNXGKP-FLVLUOKASA-N 328.452 4.250 30 1 EIEF C=C1C=C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC(=CC(=O)OC)CO 2356625475 NYSANASQZRWHDH-UEXGIBASSA-N 332.484 4.433 30 1 EIEF C[C@@H]1CCC2=C(CCCC2(C)C)C2=C1CO[C@@]1(O)C=CC(=O)C=C21 3870344 KVISAICAHCFDRV-ASSNKEHSSA-N 326.436 4.004 30 1 EIEF biogenic C=CCc1cc2c(c3c1O[C@H](c1ccc4c(c1)OCO4)[C@H]3C)OCO2 13340056 CUSPGVOPDKVOQQ-VOJFVSQTSA-N 338.359 4.110 30 1 EIEF biogenic COc1cccc(COc2cccc(C#Cc3cccc(C)n3)c2)c1 28361126 YGMOJLPJVYIQQJ-UHFFFAOYSA-N 329.399 4.377 30 1 EIEF Fc1c(F)c(F)c2[nH]c3c(F)c(F)c(F)c(F)c3o[nH]c2c1F 43273941 NMQBEHUTYNQBMW-UHFFFAOYSA-N 342.145 4.479 30 1 EIEF N#Cc1c(O)nc(SCc2ccccc2Cl)c2c1CCCC2 73141434 VIGFZYHSUDPDBL-UHFFFAOYSA-N 330.840 4.483 30 1 EIEF N#Cc1ccc(NC(=O)c2ccc(C3(C(F)(F)F)CC3)cc2)cc1 96929174 QDPMJNCJOMNMME-UHFFFAOYSA-N 330.309 4.404 30 1 EIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccc(F)c1 103520584 UTXKWUDZBUKLML-PJCCXHTNSA-N 329.371 4.197 30 1 EIEF C=C[C@](C)(CCC=C(C)C)C1=C(O)C(=O)c2cc(O)cc(O)c2C1=O 263614926 YLXGIQYXMIHMOL-HXUWFJFHSA-N 342.391 4.228 30 1 EIEF in-vitro COc1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cc1F 586901520 LZCRWIUUTUIFOS-UHFFFAOYSA-N 332.334 4.370 30 1 EIEF N#Cc1cc(Cl)c2[nH]c(CCC(=O)c3ccc(F)cc3)nc2c1 587161789 DHFSUOGESKJFPX-UHFFFAOYSA-N 327.746 4.043 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(C)cc(OCC#N)cc1C 587900415 LVXSPYKHVUYJNT-UHFFFAOYSA-N 325.795 4.268 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(NC[C@H]2CCCO2)cc1 587906336 ASGYCKBYDMENFU-LJQANCHMSA-N 341.838 4.339 30 1 EIEF O=C1C=CN(C2CCCC2)C(=O)[C@H]1Cc1ccc(Cl)cc1Cl 957589325 LWRPYRAWKAUYSJ-AWEZNQCLSA-N 338.234 4.020 30 1 EIEF CCCCCC/C=C/C1=C2C[C@@H](NN2)[C@@H]1C/C=C\CCCC(=O)O 958574760 BQZQKBJFJCHCTL-QRXKPQRLSA-N 332.488 4.465 30 1 EIEF CC(C)=CC(=O)CC(C)=CCCC(C)=CCC[C@@H]1C(=O)O[C@@H]2O[C@H]21 2356539395 NCGFJWTYZKCTJK-BJLQDIEVSA-N 332.440 4.263 30 1 EIEF C/C(=N\OCc1ccccc1)c1ccc(OCCCc2c[nH]cn2)cc1 13813111 JHBSXNBQQPVNCJ-JJIBRWJFSA-N 349.434 4.362 30 1 EIEF CC1(C)CCC[C@@]2(C)C1=C(O)C(=O)c1cc(C(C)(C)O)c(O)cc12 86004341 RBIJNXWWDBHDQS-HXUWFJFHSA-N 330.424 4.096 30 1 EIEF CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H]1Sc1ccccc1 103267510 CSKHKZLUBWGDKA-LJQANCHMSA-N 336.412 4.289 30 1 EIEF C[C@H](C#N)c1cccc(-c2nc3cncc(Br)c3[nH]2)c1 587188026 NNWQPFSSLRIBQS-SECBINFHSA-N 327.185 4.014 30 1 EIEF N#Cc1ccc(COc2ccccc2-c2nc3cccnc3o2)cc1 1772575137 NFDYWDQZUYANOJ-UHFFFAOYSA-N 327.343 4.340 30 1 EIEF C=CCC1=C(C)[C@H](COC(=O)C[C@H]2[C@@H](/C=C/Cl)C2(C)C)CC1=O 103216089 ZJYHPVNEMDTCEK-IIUITYHTSA-N 336.859 4.426 30 1 EIEF Fc1cc2nc(C=NOCc3ccccc3)[nH]c2cc1C(F)(F)F 587191246 WLRFJVPRNIEASV-UHFFFAOYSA-N 337.276 4.272 30 1 EIEF C=CCc1cccc2nc(C[C@H](NC(C)=O)c3ccc(C)cc3)[nH]c12 587217170 UJHKQXOQJJHKLV-IBGZPJMESA-N 333.435 4.020 30 1 EIEF C#CCOc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587525960 WXSLGOSPYARLHF-NRFANRHFSA-N 332.399 4.284 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)NC(=O)CC2(C)C 587908301 YFKFOSVHSMBULP-UHFFFAOYSA-N 339.822 4.368 30 1 EIEF COC(=O)/C=C\c1cc(C#Cc2cc(Cl)ccc2OC)ccc1F 587914688 BNFUUZIKKADLSL-POHAHGRESA-N 344.769 4.074 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc2sc(=N)[nH]c12 587921415 YDKWNTNPTFXWCB-UHFFFAOYSA-N 349.242 4.424 30 1 EIEF COc1cccc(-c2cc(O)cc(-c3nc4ccc(C#N)cc4[nH]3)c2)c1 587933563 QPOCGYSXVJZYMJ-UHFFFAOYSA-N 341.370 4.483 30 1 EIEF CCCCCCCC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 1857649134 PRNSNLASFHTEHQ-GOSISDBHSA-N 337.414 4.195 30 1 EIEF Clc1nc2ccccc2c2nnc(/N=C/C=C/c3ccccc3)n12 1911575094 JEADLZPXIVXHEE-XCHVBMRISA-N 333.782 4.347 30 1 EIEF c1ccc(CO/N=C2\c3ccccc3CC[C@H]2Cn2ccnc2)cc1 40833612 CRSHMBRRKPORJL-XHEFNCKESA-N 331.419 4.067 30 1 EIEF CCCCCCCC/C=C\CCCCCC[C@@](N)(CO)C(=O)O 53226638 QWQYWQZQSZRDQI-ZBTAVZRMSA-N 327.509 4.408 30 1 EIEF in-man C=C(C(=O)O)[C@@H]1C[C@@H]2O[C@H]1C/C(C)=C\CC/C(C)=C\CC[C@@]2(C)O 139024024 WNXYCXRMIDOLOU-ZFIZBDDBSA-N 334.456 4.009 30 1 EIEF N#Cc1cc2nc(-c3cc(-c4cccc(Cl)c4)[nH]n3)[nH]c2cc1C#N 587068631 WGZVCYUVUSYBRH-UHFFFAOYSA-N 344.765 4.017 30 1 EIEF Cc1cc(Br)c(-c2nc3ccc(C#N)cc3[nH]2)cc1F 587137791 LNZZSLQPSQXWIB-UHFFFAOYSA-N 330.160 4.312 30 1 EIEF Cc1cccc([C@]2(C[C@@H](C)C#N)CC(=O)c3cc(C)cc(N)c3O2)c1 587386139 IKNLKXGXFNFGIL-VFNWGFHPSA-N 334.419 4.296 30 1 EIEF CCCc1c(O)ccc2c1O[C@H](c1ccc(C#N)cc1F)CC2=O 587467385 QTFSBDXSCAOXBD-SFHVURJKSA-N 325.339 4.062 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C)c2oc(CN)cc2c1 587906997 BRJFZNZRVLQQLA-UHFFFAOYSA-N 325.795 4.262 30 1 EIEF S/C(=N/N=C\c1ccccn1)Nc1ccc(Cl)c(Cl)c1 33696726 DEOZZOIGWCGJSH-IUXPMGMMSA-N 325.224 4.120 30 1 EIEF CCOC(=O)/C=C\c1ccccc1C#Cc1cc(Cl)ccc1OC 587901781 SFBZJZBKHVQMON-RAXLEYEMSA-N 340.806 4.325 30 1 EIEF C=C(C(=O)OC)[C@@H]1CC[C@]2(C)[C@H](OC(=O)C(C)=CC)CCC(=C)[C@H]2C1 2356504842 HFXJNUBTMKHGTC-IKVWTGGYSA-N 346.467 4.366 30 1 EIEF C#CC[C@](O)(c1ccccc1)c1ccc(OC(=O)c2ccccc2)cc1 2356634632 KVNZNNTYGLQVQY-QHCPKHFHSA-N 342.394 4.165 30 1 EIEF COc1ccccc1-c1c(C(=O)O)sc(SC(C)C)c1C#N 169329711 VOZVJNLCCLWQQP-UHFFFAOYSA-N 333.434 4.494 30 1 EIEF C=C(C)COc1ccccc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441117 RMZJVMIBHCYQMM-IERDGZPVSA-N 336.387 4.139 30 1 EIEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@H](C)c2c(O)cc(C(=O)O)cc21 2356845261 OCYCBBRRPFXCKS-GZIXRCOHSA-N 332.440 4.425 30 1 EIEF CCCCC[C@H](O)C/C=C1\C(=O)C=C[C@H]1C/C=C/CCCC(=O)O 1530321 TUXFWOHFPFBNEJ-UYRFPDFTSA-N 334.456 4.200 30 1 EIEF Cc1cc(Oc2ccc(/C(=N/O)N3C[C@@H]3C)cn2)cc(C(C)C)c1 72180767 GSLSLXCWYAIZEC-WOFDHUAXSA-N 325.412 4.146 30 1 EIEF CCCCCCCCNc1ccc(C(=O)OCCN(C)C)cc1C 73163207 GARPJKBFDCRJOZ-UHFFFAOYSA-N 334.504 4.486 30 1 EIEF c1ccc(/N=C(/N=c2/nc3ccccn3s2)c2ccccc2)cc1 84632276 AZARDCQAQMOIDW-IRZJRCTOSA-N 330.416 4.075 30 1 EIEF CCCC1=C(C(=O)OC)[C@@H](c2ccccc2Cl)[C@@H](C#N)C(C)=N1 169724025 MQIWXSYBYIIVPE-BBRMVZONSA-N 330.815 4.265 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)CC)[C@@H]2CC[C@]1(O)C3 1772600192 QJFOVRAEQARIHD-JUVIBUPPSA-N 345.527 4.349 30 1 EIEF CC(=CCC[C@]12CC(=O)O[C@@H]1O2)CCC=C(C)C[C@H](O)CC(C)C 2356786994 BDYLCTZYVUWJIV-RLLQIKCJSA-N 336.472 4.279 30 1 EIEF C=C(CN(CC)CC)[C@]1(c2ccccc2)CC2(CCCC2)C(=O)O1 5807569 GAHVIFHJGZDKLS-NRFANRHFSA-N 327.468 4.287 30 1 EIEF C[C@@H](O)C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1 12339943 MEDCSAIBLDFSTK-CQSZACIVSA-N 337.400 4.460 30 1 EIEF C[C@]1([C@@H](O)C#CC(F)(F)F)CC[C@H]2c3ccc(O)cc3CC[C@@H]2C1 169369876 GCEHLIQGBSTENM-ZSGPHXLJSA-N 338.369 4.155 30 1 EIEF N#Cc1ccc([N+](=O)[O-])c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587509616 HXCQEKAYQVTBOX-LJQANCHMSA-N 348.358 4.052 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CCCC(=O)N2 587908581 BUSOOVIUZSETBJ-UHFFFAOYSA-N 325.795 4.023 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc2c(Cl)ncnc2cc1F 587917178 BIMQVOPDIUIDJU-UHFFFAOYSA-N 347.176 4.484 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc2nc(S)sc2c1 587920789 MVPRANCGJJEYGT-UHFFFAOYSA-N 332.837 4.042 30 1 EIEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=CC(=O)C(N)=CC1=O 2356421438 KLKKCYLRGDKDCZ-DJJZHVJBSA-N 327.468 4.096 30 1 EIEF C=CCN(Cc1ccc2c(c1)OCO2)[C@H](C#CC1CC1)C(C)(C)C 205716647 XIVMCQFTMLZEHN-HXUWFJFHSA-N 325.452 4.231 30 3 EIEF O=[N+]([O-])c1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1 13798539 WKOIWFDPOLFHOG-UHFFFAOYSA-N 348.446 4.291 30 1 EIEF CCCCC[C@@H](O)/C=C/[C@@H]1C=CC(=O)/C1=C/CCCCCC(=O)O 101270315 UMVMSQVYPRJODL-XERGIRIOSA-N 334.456 4.200 30 1 EIEF CCCCOc1cc(N)c(N)cc1C#Cc1cc(Cl)ccc1OC 587899820 FBUQZXKVNVXAEF-UHFFFAOYSA-N 344.842 4.092 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)C[C@H]3C[C@@H](CCC=C(C)CC[C@@H]12)CC(=O)O3 2356742235 DEHSICWBILODMX-YDZRNGNQSA-N 344.451 4.263 30 1 EIEF C=CCCCCCCCCCCCC(=O)C[C@H](O)COC(C)=O 13327073 MSSXBCMVFDVFJB-IBGZPJMESA-N 326.477 4.347 30 1 EIEF endogenous,in-man C=CCn1c(O)c(/N=N/C(=O)c2ccc3c(c2)OCO3)c2ccccc21 101958533 RQXAYIIYTQCLPL-QZQOTICOSA-N 349.346 4.186 30 1 EIEF CCCCOc1ccc(-c2nc(/C=N/c3cccnc3)c(O)o2)cc1 103537835 FUGUKMSHHKVXDL-FYJGNVAPSA-N 337.379 4.372 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C(=O)OC)CC/C=C(\C)CC[C@@H]12 169303593 APOQWKMQOYCBGK-WUHANKGFSA-N 344.451 4.430 30 1 EIEF C=C(C)C(=O)O[C@H]1CC[C@H]2C(=O)c3occ(C)c3[C@@H](OC)[C@]2(C)[C@H]1C 238769141 XEECUIOHUNBJHO-JLKKKZCISA-N 346.423 4.012 30 1 EIEF N#Cc1nc(Cl)cc2nc(C3CC(F)(c4cccc(F)c4)C3)[nH]c12 587131917 WYTYUQYVCUVZTO-UHFFFAOYSA-N 344.752 4.364 30 1 EIEF CCCNC(=O)c1cc(F)cc(C#Cc2cc(Cl)ccc2OC)c1 587916173 DUGAWASITZAXPY-UHFFFAOYSA-N 345.801 4.027 30 1 EIEF CCCCCC(=O)C1=C[C@H]2c3c(ccc(O)c3C=O)C[C@H]2C(C)(C)O1 13373582 URYRLKHCHORXCD-GDBMZVCRSA-N 342.435 4.303 30 1 EIEF biogenic CC(C)=CCC(=O)[C@@H](C)CCC[C@]1(C)OC[C@]2(CC=O)CC[C@H]1O2 27884854 XWSSJHFFYIZUGV-OJAHFUOMSA-N 336.472 4.014 30 1 EIEF N#Cc1cccc2c1C=Cc1ncc(-c3ccc(F)cc3)cc1[C@H]2O 45256096 QOYHMZPKKZKCJO-NRFANRHFSA-N 328.346 4.325 30 1 EIEF Cc1ccc(/C(=N/O)N2CCC[C@H]2C)c(Oc2ccc(Cl)cc2)n1 72184486 RRXLCCSXAFILQI-PWNVGIJBSA-N 345.830 4.456 30 1 EIEF CC(C)=CCC(=O)[C@@]1(O)C(O)=C(CC(C)C)C(=O)[C@H]1CC=C(C)C 101681459 HGCDMHAYVCWOSZ-OXQOHEQNSA-N 334.456 4.056 30 1 EIEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@@H](OC(=O)CC(C)C)C[C@@H]12 104355657 YDKFFCLOGJQHFQ-PDBBIANGSA-N 332.440 4.119 30 1 EIEF endogenous,in-man N#Cc1cc(Cl)c2[nH]c(C[C@H]3OCCc4ccsc43)nc2c1 587036433 BELCPJGWQRTQKN-CYBMUJFWSA-N 329.812 4.006 30 1 EIEF CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@H](F)C#N)CC2=O 587464369 PAPYSXRCWUZGJJ-UYAOXDASSA-N 339.366 4.067 30 1 EIEF COCc1nc2cc(C#Cc3cc(Cl)ccc3OC)ccc2o1 587907611 PCQCOUFYANVTMX-UHFFFAOYSA-N 327.767 4.036 30 1 EIEF COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc3ccn(C)c3c1)CC2 1772625823 WQFLNYDHNIHORH-LICLKQGHSA-N 347.414 4.408 30 1 EIEF Nc1ccccc1/C(=N\NC(=S)Nc1ccccc1)c1ccccc1 1857619442 HGJHSERZRARLNQ-NMWGTECJSA-N 346.459 4.008 30 1 EIEF COc1ccc([C@H]2C(c3ccco3)=NN(c3ccccc3)[C@@H]2C#N)cc1 1857773812 AEMMMLBHFIOTKJ-UYAOXDASSA-N 343.386 4.188 30 1 EIEF CCCCC[C@@H]1O[C@H]1[C@H](O)C=CCCCCCCCC(=O)OC 2356316172 KUCGUAVQKWTIDU-AOIWGVFYSA-N 326.477 4.155 30 1 EIEF C[C@H]1CC[C@@]2(O)C=CC(=O)C=C2C2=C1COC1=C2CCCC1(C)C 2356580431 QZRUMXKEMZTWQG-YEJXKQKISA-N 326.436 4.004 30 1 EIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)C[C@H](O)C[C@@]2(C)C(=O)OC 2356653599 LZXFMXAQLYNMRU-WRJHFWDFSA-N 332.484 4.432 30 1 EIEF O=[N+]([O-])c1ccc(/C=N/N(Cc2ccccc2)Cc2ccccc2)o1 7014633 OEXOCZKKOBAWIX-DEDYPNTBSA-N 335.363 4.224 30 1 EIEF CCOc1nn(-c2ccccc2)c(O)c1/C=N/c1ccc(F)cc1F 18066649 QLTHJHWVOFRJNI-SRZZPIQSSA-N 343.333 4.005 30 1 EIEF CNCCC[C@@]1(c2ccc(F)cc2)OC(C)(C)c2cc(C#N)ccc21 40973197 AJRXGUDPNCWOIG-NRFANRHFSA-N 338.426 4.206 30 1 EIEF CSc1ccccc1Oc1ncccc1/C(=N/O)NC1CCCC1 72182832 QOUHSNIWRCUKQP-UHFFFAOYSA-N 343.452 4.264 30 1 EIEF CC(=O)Nc1ccc(/N=C/c2nc(-c3ccc(C)cc3)oc2O)cc1 101871676 FYOFTVHQQBLAOR-RGVLZGJSSA-N 335.363 4.065 30 1 EIEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@@H](OC(=O)[C@H](C)CC)C[C@@H]12 104355646 HNBSPEQFYAYDLE-WXGDLBMXSA-N 332.440 4.119 30 1 EIEF biogenic,in-man N#Cc1cc(Cl)c2[nH]c(C3(O)CCC(C(F)(F)F)CC3)nc2c1 587125866 HBGSLZWGUPHXJE-UHFFFAOYSA-N 343.736 4.028 30 1 EIEF CNc1c([N+](=O)[O-])ccc(C#Cc2cc(Cl)ccc2OC)c1C 587900878 WSHVISCXYQOXNK-UHFFFAOYSA-N 330.771 4.007 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c[nH]nc1-c1ccc(F)cc1 587916043 AXXYESWGIDDQRW-UHFFFAOYSA-N 326.758 4.278 30 1 EIEF Cc1ccc(/N=C2\C(Cl)=C(O)O[C@H]2OC(=O)c2ccco2)cc1C 101555634 FHYQZCNGVIMWML-GMYFBSLISA-N 347.754 4.148 30 1 EIEF CN1[C@@H]2CC[C@@H]1/C(=C\c1ccsc1)C(=O)/C2=C/c1ccsc1 101970933 WYVMFRBWOTYIDF-WHDZBCRGSA-N 327.474 4.322 30 1 EIEF CCO/C=C(/C(C)=O)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587107249 QVLRXAHYZBUCDZ-PDGQHHTCSA-N 343.382 4.413 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)ccc1O 587913768 GPMCROBYPDVXTC-UHFFFAOYSA-N 326.701 4.473 30 1 EIEF C=C1CCC(=O)[C@H](C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)CC[C@H](C)OC(C)=O 2356392299 YFANHSXVYPZBKH-WNKGXHABSA-N 348.483 4.265 30 1 EIEF Fc1ccc(Cl)cc1/C=N/n1cnnc1SCc1ccccc1 255275 LQMPTKPUTGMKAX-AWQFTUOYSA-N 346.818 4.245 30 3 EIEF COc1ccc([C@H]2CC(=O)C=C(c3cccc(F)c3OC)C2)cc1 36389362 MJSXHHPEPFQKGG-CQSZACIVSA-N 326.367 4.373 30 3 EIEF CCCCCCCC/C=C/C(=O)CCCCCCC(=O)NCCO 66074868 OUFMZJKFIZTYRK-SDNWHVSQSA-N 339.520 4.311 30 1 EIEF CCCCN(CCC#N)Cc1coc(-c2cccc(OCC)c2)n1 72142264 LXAIWTSQHSDYIM-UHFFFAOYSA-N 327.428 4.256 30 1 EIEF C/C=C(\C)C1=C(C)C(=O)C(C)=C[C@@]1(C)c1oc(OC)c(C)c(=O)c1C 238751230 HFGCLKZQMCMGOT-FKVRIVCVSA-N 342.435 4.335 30 1 EIEF Cc1cc(C#Cc2nc3ccc(Cl)c(C)c3[nH]2)ccc1[N+](=O)[O-] 587261587 CYKWKETXAKGMOK-UHFFFAOYSA-N 325.755 4.141 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc([C@@H]2CCCN2)c1 587916566 MYJRUDFJOQEUMX-SFHVURJKSA-N 329.802 4.312 30 1 EIEF CCCCC[C@](C)(O)C=C[C@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O 2356710206 UEBXYYKXJUBAJX-OPYAIIAOSA-N 348.483 4.446 30 1 EIEF CC1=C(C)C2=CC(=O)c3c(O)c4c(c(O)c3[C@]2(C)CC1)OC[C@@H]4C 13300197 YOJNWDYXALZJGT-WVDJIFEKSA-N 326.392 4.104 30 1 EIEF biogenic C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/C(=O)O)CC/C=C(\C)CC[C@@H]12 17063559 SORYERHBQFTRIK-ULIZMGCZSA-N 330.424 4.342 30 1 EIEF CCCCCCCCC/C=C\C(=O)O[C@@H](CCC(=O)O)[N+](C)(C)C 206772706 JEOZLTJHDSKQIT-NJWFCXLTSA-O 342.500 4.124 30 1 EIEF endogenous,in-man CCCc1c(O)ccc2c1O[C@@](CC#N)(c1occc1C)CC2=O 587469931 QFNHZBDGGQJRQQ-LJQANCHMSA-N 325.364 4.021 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@@H](OC(=O)CC(C)C)C[C@H]12 2356503913 YDKFFCLOGJQHFQ-FGTMMUONSA-N 332.440 4.119 30 1 EIEF CCC=CC(=O)C=CC=C[C@@H](O)CC=CCC=CCCCC(=O)O 2356532845 ZHQGOCLBNWZRIU-IBGZPJMESA-N 332.440 4.143 30 1 EIEF C=C[C@@H](OC(=O)[C@H](C)CC)c1ccc(OC(=O)C(C)C)c(OC)c1 15113386 SUONLOMSEGBVDU-UKRRQHHQSA-N 334.412 4.073 30 1 EIEF biogenic N#Cc1c(O)nc(SCc2ccccc2)nc1C1CCCCC1 84757450 VYDOVCWEEYERJF-UHFFFAOYSA-N 325.437 4.394 30 1 EIEF CC(C)=CCC[C@@H](C)C1=C(OC(=O)CC(C)C)C(=O)C(C)=C(O)C1=O 238752984 HHBNUDIPRNCPQD-CYBMUJFWSA-N 348.439 4.196 30 1 EIEF C[C@@H](CCC#N)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587732741 MMZMVTQNNZEJKD-FEUHOPSXSA-N 325.225 4.103 30 1 EIEF C=CC(=C)[C@H](O)C[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)OC 2356397150 IIGPPXIGHDODBE-FJWRRNOESA-N 332.484 4.432 30 1 EIEF C=C(C)C(=O)O[C@@H]1CC[C@@H]2C(=O)c3occ(C)c3[C@H](OC)[C@@]2(C)[C@H]1C 2356666387 XEECUIOHUNBJHO-LRVKAJIRSA-N 346.423 4.012 30 1 EIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@@H]3C(=C)C[C@@]21CC 29051003 KHSTYBRWOBUUEM-YZPUGCROSA-N 340.507 4.231 30 1 EIEF C=CCc1cccc2nc(-c3sc(Br)nc3C)[nH]c12 587010852 IDANFNVLTDLZTD-UHFFFAOYSA-N 334.242 4.486 30 1 EIEF C#CCOc1ccccc1[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587481473 MQHORJAJKLMBTH-FQEVSTJZSA-N 336.387 4.063 30 1 EIEF COC(=O)C(C)(C)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904804 XXZLBTKVIVJPGV-UHFFFAOYSA-N 342.822 4.199 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ncc(C)cc1Br 587910721 PIDGJOCVPKGTLA-UHFFFAOYSA-N 336.616 4.214 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](O)C(F)(F)F)cc1 587912829 PKCQKALAWUWLIS-MRXNPFEDSA-N 340.728 4.344 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cnc1F 587913734 FGEHNLYFMJSBFK-UHFFFAOYSA-N 329.680 4.301 30 1 EIEF CC[C@H](C)CC(=O)OC[C@@H]1O[C@@H]1c1ccc(OC(=O)CC(C)C)cc1 2356399192 PLUGOYLSSIJTBX-GZRFBZBPSA-N 348.439 4.057 30 1 EIEF C=C1C=C[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(=CC(=O)OC)CO 2356625473 NYSANASQZRWHDH-DBXWQHBBSA-N 332.484 4.433 30 1 EIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@]4(C)[C@H]2C[C@H](O)[C@H]1C3 2356631719 LUNFPDFYIVVHLQ-LSEZITDHSA-N 332.484 4.099 30 1 EIEF C=CCN(Cc1ccc2c(c1)OCO2)[C@@H](C#CC1CC1)C(C)(C)C 205716667 XIVMCQFTMLZEHN-FQEVSTJZSA-N 325.452 4.231 30 3 EIEF Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1 24194 GQMQZXHAMCLBEK-UHFFFAOYSA-N 341.374 4.373 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)[C@@H](OC(=O)CC(C)C)C[C@@H]12 14453548 YDKFFCLOGJQHFQ-FQXFEGQOSA-N 332.440 4.119 30 1 EIEF endogenous,in-man CC1=CC[C@@H]2[C@H](C1)c1c(O)cc(CC#CCCCN)cc1OC2(C)C 27750185 FOTUIMIDQCPQEW-ZWKOTPCHSA-N 339.479 4.288 30 1 EIEF COC(=O)c1sc2cc(OC)ccc2c1C#Cc1ccccc1F 43123299 IUXRUQUULHWBDX-UHFFFAOYSA-N 340.375 4.235 30 1 EIEF Cc1cc(Oc2ccc(/C(=N/O)N3C[C@H]3C)cn2)cc(C(C)C)c1 72180768 GSLSLXCWYAIZEC-YEHKPCKHSA-N 325.412 4.146 30 1 EIEF CCOC(=O)c1cc(C)cc(C#Cc2cc(Cl)ccc2OC)c1 587904224 FODGOAYKHUGDHF-UHFFFAOYSA-N 328.795 4.234 30 1 EIEF COC(=O)C(C)(C)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906231 VPGNEDLAHQVJNN-UHFFFAOYSA-N 342.822 4.199 30 1 EIEF C=CC[C@]1(c2ccc(F)cc2)NCCc2cnc3c(OC)cccc3c21 963051370 DTVLFALZNXTQPD-JOCHJYFZSA-N 348.421 4.348 30 1 EIEF CCOc1ccc([C@@]2(C#N)c3c(F)cccc3C[C@@H]3CCCN32)cc1 963108754 YKNJBDWSLZOQES-UWJYYQICSA-N 336.410 4.012 30 1 EIEF CC(C)=CC[C@@H]1O[C@]1(C)[C@@H]1CC[C@](C)(NC=O)[C@H]2CCC(C)=C[C@@H]21 2356426057 OCXBKSJFMOEHSW-MFHSYZQISA-N 331.500 4.387 30 1 EIEF O=C1Nc2ccc(Cl)cc2[C@@](C#Cc2ccoc2)(C(F)(F)F)O1 6567411 OAWBFZSANHFLAR-AWEZNQCLSA-N 341.672 4.304 30 1 EIEF CCCC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26471357 ZIZRSVHTMRKGGZ-XMUBIYBFSA-N 343.511 4.271 30 1 EIEF COc1ccc([C@@H](C#N)c2c[nH]c3ccccc23)c2[nH]cc(CC#N)c12 84724731 VFCSQPLDMATYSC-MRXNPFEDSA-N 340.386 4.379 30 1 EIEF COc1ccc(-c2cs/c(=N\N=C(/C)CC(C)C)[nH]2)c(OC)c1 96923755 GUZGBXGBZVJPPB-XDHOZWIPSA-N 333.457 4.083 30 1 EIEF COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@]1(CO1)C3 238757858 GHLZBTHHXWBBGL-IRZSNYKVSA-N 332.484 4.341 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(CC(=O)O)c(Cl)c1 587903868 RZQFDKVKJLWISG-UHFFFAOYSA-N 335.186 4.029 30 1 EIEF C=C(C)[C@H]1CCC2=C[C@@H](CC(C)=Cc3cc(C)c(o3)[C@@H]1O)OC2=O 2356662452 RCFMTOJVVOOMTO-KZNAEPCWSA-N 328.408 4.253 30 1 EIEF CNC1=C(C)C(=O)C2=C(C1=O)[C@H](C)CC[C@@H]2[C@H](C)CCC=C(C)C 2356824126 GSORFRNXLQSJIO-IIAWOOMASA-N 329.484 4.357 30 1 EIEF C=C1C(=O)C[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)CCC=C(C)C[C@@H](O)[C@H]12 2356859445 SUROFHGUPZPNRI-JOZSIVFUSA-N 330.468 4.123 30 1 EIEF CC(C)(C)c1ccc(Sc2c(C#N)ccc3nc(N)nc(N)c23)cc1 5881983 BLDMXLOPWFCNKJ-UHFFFAOYSA-N 349.463 4.115 30 1 EIEF CO/C1=C/C(=O)CCc2ccc(OC)c(c2)Oc2ccc(cc2)CC1 15252539 ALQFMXSFTOUFST-XMHGGMMESA-N 338.403 4.466 30 1 EIEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C[C@@H](OC(=O)C=C(C)C)CC(=C)[C@@H]2C1 238768473 OBNRKFRUUOSIDI-YLAKUSLOSA-N 332.440 4.278 30 1 EIEF CCOc1ccc2[nH]c(C)cc(=NN=Cc3ccccc3Cl)c2c1 299807708 QMLWPUJVAPXWLO-UHFFFAOYSA-N 339.826 4.463 30 1 EIEF C=C1[C@@H]2CC[C@@H](C2)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587817560 MGMVAQKQINHJOY-GIKBXGENSA-N 336.248 4.304 30 1 EIEF CCC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@H]1C1CCCCC1 1857575901 CIVHCWKAUJYNDC-SFHVURJKSA-N 327.424 4.082 30 1 EIEF C=CCc1cc(OC)c(O)c([C@H](C)Cc2ccc(O)c(OC)c2)c1 2356385357 YHTNVFLIVNQHLW-CYBMUJFWSA-N 328.408 4.190 30 1 EIEF CCCCC[C@@H]1O[C@H]1[C@@H](O)C=CCC=CCC=CCCCC(=O)O 2356425480 FMRVHRPEVIVXKX-BJLQDIEVSA-N 336.472 4.399 30 1 EIEF C=C(C)[C@@H]1Cc2cc3c(=O)c4c(oc3cc2O1)oc1cc(O)ccc14 2356672143 YHXQKTHEHVQFKE-AWEZNQCLSA-N 334.327 4.278 30 1 EIEF C=C1[C@@H](OC(=O)C(C)C)CC[C@]2(C)CC[C@@H]([C@@H](C)C(=O)OC)C[C@@H]12 238755056 HWJXIQOVPKWQOC-JMPGWDFISA-N 336.472 4.136 30 1 EIEF C[C@@H]1[C@H](c2ccccc2)O[P@](=O)(O[C@H](C#N)c2ccccc2)N1C 299814045 GYRYPIPDIMXQEW-RHWKAXAFSA-N 342.335 4.468 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc([C@H]2NCCS2)cc1 587921264 UNHOQVQLRLEFPM-SFHVURJKSA-N 329.852 4.083 30 1 EIEF CCc1ccc(C(=O)CCc2nc3cc(C#N)cc(Cl)c3[nH]2)cc1 587956368 YPMWYUKNNJTGNH-UHFFFAOYSA-N 337.810 4.466 30 1 EIEF COCC(=CC(=O)O)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@]12C 2356581917 PWUNRBOCGOKLBH-OZOXKJRCSA-N 348.483 4.402 30 1 EIEF CO[C@]12C=C(C)CC[C@@H]3O[C@]3(C)CCC=C(C)CC[C@]13O[C@]3(C)CO2 2356793126 HBGRXTLOSIOOGK-QSUVIHHLSA-N 348.483 4.291 30 1 EIEF C[C@]1([C@@H](O)C#CC(F)(F)F)CC[C@@H]2c3ccc(O)cc3CC[C@H]2C1 3645900 GCEHLIQGBSTENM-MGHWNKPDSA-N 338.369 4.155 30 1 EIEF CC(C)c1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1 28641127 UKQQZHHTILJTBR-UHFFFAOYSA-N 326.783 4.147 30 1 EIEF CCCCC/C=C\C[C@@H]1C(=O)C=C[C@@H]1/C=C/[C@@H](O)CCCC(=O)O 169622167 CDKUBBLBBNPSIE-IZRQBXBXSA-N 334.456 4.056 30 1 EIEF C=C1[C@@H](OC(=O)/C(C)=C/C)CC[C@]2(C)CC[C@@H]([C@@H](C)C(=O)O)C[C@@H]12 238763761 ICZYXHWGOOKQGA-VGJCBLOWSA-N 334.456 4.358 30 1 EIEF CC(C)(C)OC(=O)N[C@H](c1nc2cccc(C#N)c2[nH]1)C1CCCC1 587227227 XCPLLMWWSOKPJZ-INIZCTEOSA-N 340.427 4.191 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(C2CCC2)N1 587736292 ZXMQEMAFAXIWPR-HWPZZCPQSA-N 337.236 4.031 30 1 EIEF COc1cccc(CSC/C(O)=N/[C@@H]2CCCC[C@@H]2C)c1OC 258512 RHHDRNXJXFOOOR-DZGCQCFKSA-N 337.485 4.472 30 1 EIEF C=C(CC)C(=O)c1ccc(OCc2nc(C)no2)c(Cl)c1Cl 45288819 JWIKBEKSPFIASX-UHFFFAOYSA-N 341.194 4.413 30 1 EIEF N#C[C@H]1c2ccccc2C(=N)C(C#N)(C#N)[C@H]1c1ccc(Cl)cc1 95592925 FVSFCKJVZJBUBU-IRXDYDNUSA-N 330.778 4.146 30 1 EIEF CCc1cc2cc(/C(=N\O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1OC 253638477 RIEWJGMERBFNAY-YWKBEEFXSA-N 342.439 4.189 30 1 EIEF Cc1nc(-c2ccccc2)sc1Cc1nc2cccc(C#N)c2[nH]1 587011311 JMKPTKUQZBDPQK-UHFFFAOYSA-N 330.416 4.457 30 1 EIEF CCOc1cc(C#Cc2cc(Cl)ccc2OC)c(F)cc1C#N 587914953 GIHIHFDZGIAQSQ-UHFFFAOYSA-N 329.758 4.158 30 1 EIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cscn1 963199711 YPJGKISATNFIGE-UXHICEINSA-N 331.444 4.355 30 1 EIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@@]4(C)C2=CC[C@]1(O)C3 238751706 YXWGCNUQLDPDJI-SHQCPXRQSA-N 330.468 4.164 30 1 EIEF CCCc1c(O)ccc2c1O[C@H]([C@@H](C#N)c1cccs1)CC2=O 587494996 OOEYAHCUNODWMZ-CJNGLKHVSA-N 327.405 4.047 30 1 EIEF C#CCCC[C@@H]1CCC(=O)C[C@]12c1c(F)cccc1C[C@H]1CCCN12 963099904 KBJQNJZYHAHFPM-JBYIUTFZSA-N 339.454 4.214 30 1 EIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=CC(=O)C(N)=CC1=O 2356573835 BKWLVIFXGPBQDJ-OOBDGNPPSA-N 327.468 4.096 30 1 EIEF COC(=O)[C@]1(CCc2ccoc2)[C@H](C)CC[C@H]2C(C)=CC(=O)C[C@]21C 2356671407 YHNNDIILNMXEKJ-OBUJGBQQSA-N 344.451 4.343 30 1 EIEF COc1ccc2c(c1)O[C@@H](c1ccccc1)/C(=C\c1ccncc1)C2=O 13440291 QMWQUOJVPMTHBL-QUYTYNJFSA-N 343.382 4.490 30 1 EIEF N#Cc1ccc(C(F)(F)F)cc1/N=N\Nc1ccc(C(=O)O)cc1 27988367 DLLSZJLGYVQHKR-UHFFFAOYSA-N 334.257 4.386 30 1 EIEF O=S(=O)(c1ccc(Oc2ccccc2)cc1)[C@@H]1CCC[C@@H](S)C1 29468221 XOVSRAFNJNQNRK-SJLPKXTDSA-N 348.489 4.494 30 1 EIEF in-vivo COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@]1(CO1)C3 84603698 GHLZBTHHXWBBGL-TUPTUZDRSA-N 332.484 4.341 30 1 EIEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43[C@H]3CS3)[C@H]1CCC2=O 253695807 ZSIYAFPOXRGFRA-HKIKYGAMSA-N 330.493 4.183 30 1 EIEF C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2C=C[C@@]2(C)[C@@H]1CC[C@@]21CCC(=O)O1 253854624 RJIGSELQVNWJCP-HTCYUXSBSA-N 338.447 4.146 30 1 EIEF C[C@H](C#N)c1cccc(-c2nc3ccnc(Br)c3[nH]2)c1 587189127 YKPTWMJIBKEVKD-SECBINFHSA-N 327.185 4.014 30 1 EIEF O=C(/C=C/c1ccncc1)c1ccn2cc(-c3ccccc3)ncc12 1857610824 DSPBZFRPNAQNBV-VOTSOKGWSA-N 325.371 4.292 30 1 EIEF C=C(C(=O)OC)[C@@H]1CC[C@]2(C)O[C@@H]2CCC(C)=CCC[C@]2(C)O[C@H]2C1 2356858617 TVVNXCQSQGSPEY-SACAXFFCSA-N 348.483 4.337 30 1 EIEF C=C(C)[C@@H]1CCC2=C[C@H](C/C(C)=C\c3cc(C)c(o3)[C@H]1O)OC2=O 5924216 RCFMTOJVVOOMTO-PVUOXGCVSA-N 328.408 4.253 30 1 EIEF O=C[C@@H](Cc1ccccc1)NC(=O)c1ccccc1Oc1ccccc1 13441362 MFPKOCNZVGQNOY-GOSISDBHSA-N 345.398 4.019 30 1 EIEF Cc1cc(C)n(C(=O)[C@@H](C#N)/N=N/c2cc(Cl)cc(Cl)c2)n1 169689566 AKTJABVGIYVOEN-NIVDNSEKSA-N 336.182 4.123 30 1 EIEF C#Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587600968 DHMCUHRVVFXRRE-KNQAVFIVSA-N 342.350 4.076 30 1 EIEF CCCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C#N 587903813 PYZYBAAUXMMWCY-UHFFFAOYSA-N 325.795 4.409 30 1 EIEF CCc1c(C)c(C#N)c2nc3ccc(N(CC)CC)cc3n2c1OC 621431843 RBTQVDYHSFQQOO-UHFFFAOYSA-N 336.439 4.085 30 1 EIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C[C@H]1C(=O)C=C(OC)[C@H]1O 2356794022 KWKDXTROJVIQQK-RBWSHPMZSA-N 332.484 4.265 30 1 EIEF CC(C)C#C[C@@]1(C(F)(F)F)NC(=O)Nc2ccc(F)c(Cl)c21 5962445 CBCBHUXKGGPUMX-CYBMUJFWSA-N 334.700 4.031 30 1 EIEF CCCCCCCCc1ccc(OCC(=O)Cn2cccn2)cc1 14191520 WOXAPYHMWSRUHR-UHFFFAOYSA-N 328.456 4.434 30 1 EIEF O/N=C(\NCC1CCCCC1)c1ccc(Oc2ccc(F)cc2)nc1 72185572 AULGRSXDRKJCRX-UHFFFAOYSA-N 343.402 4.319 30 1 EIEF C#CCOc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1CC=C 587401465 RGKGQXJEQFOMED-OAQYLSRUSA-N 347.414 4.024 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc2ncnc(Cl)c12 587911409 RVTBPWMQJJRKCA-UHFFFAOYSA-N 329.186 4.345 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2noc(C)n2)s1 587920855 OLEJDYXNSSUBCT-UHFFFAOYSA-N 330.796 4.168 30 1 EIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccncc1 963191574 HCDFJGRTDXVRFZ-FCHUYYIVSA-N 325.415 4.294 30 1 EIEF N#CC1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1 36381464 CHICKUIQNQRQIU-UHFFFAOYSA-N 348.269 4.313 30 3 EIEF CO[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)C2=C1C(=O)C(C(C)C)=C(O)C2=O 5114385 VJMBDMNFDPJFGJ-BHVCSQLQSA-N 346.467 4.154 30 1 EIEF biogenic COc1ccc(/C=C/C(=O)c2cc3c(cc2OC)SCO3)cc1 114997127 WURUPVNQTCOGJC-VMPITWQZSA-N 328.389 4.042 30 1 EIEF Cc1ccc(C(=O)/C=C\c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc1 587967638 PQNBSFGBAQNSGS-SREVYHEPSA-N 341.754 4.329 30 1 EIEF CC#CCOc1ccc(S[C@H](CCCCCC)C(=O)NO)cc1 13585932 HIBWRSXXRMHOLM-QGZVFWFLSA-N 335.469 4.025 30 1 EIEF CC[C@]12CCC(=O)C(Br)=C1c1ccc3[nH]nc(F)c3c1C2 34633792 SCHWUMPHNXKRIU-MRXNPFEDSA-N 349.203 4.123 30 1 EIEF C[C@@H](C#N)c1cccc(-c2nc3c(F)cnc(Br)c3[nH]2)c1 587187724 KDTMJGMSDSKTRX-QMMMGPOBSA-N 345.175 4.154 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2nncc(Cl)c2c1 587906976 BDZDNEAQPFSGBR-UHFFFAOYSA-N 329.186 4.345 30 1 EIEF CCOc1cccc(-c2cn3c(-c4ccc(C#N)cc4)cnc3cn2)c1 1857596952 SMFXNDBQDDTWCF-UHFFFAOYSA-N 340.386 4.334 30 1 EIEF CCCCCCCC[C@@H](O)C=CC=CC=C[C@H](O)CCCC(=O)O 2356673428 NGTXCORNXNELNU-MOPGFXCFSA-N 338.488 4.382 30 1 EIEF C=CC[C@@]1(C#N)C(=S)N=C(C)/C(=C(\O)OCC)[C@@H]1c1ccccc1 1268682 DFAJGWBDCFUYPP-CDWZDBQMSA-N 340.448 4.464 30 1 EIEF C=C(C)[C@H](C)c1cc2c(cc1O)OC[C@H](c1ccc(O)cc1O)C2 14613090 UGWHNVINPXBBMX-GXTWGEPZSA-N 326.392 4.202 30 1 EIEF biogenic,in-vitro COC1=Cc2cc(O)c(OC)c3c(-c4ccccc4)ccc(c23)C1=O 14885771 YJXUQVXIGCQNNW-UHFFFAOYSA-N 332.355 4.405 30 1 EIEF biogenic Cc1[nH]nc2c1[C@@H](c1cccc(F)c1)C1=C(CC(C)(C)CC1=O)N2 95872412 CAKMXCJFQDYCIQ-MRXNPFEDSA-N 325.387 4.058 30 1 EIEF N#Cc1cc(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)ccc1O 587188741 UCQCYLRRPYXQOU-UHFFFAOYSA-N 337.688 4.479 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)c2ccccn2)cc1 587905349 RLRLQVQNJQBMIC-UHFFFAOYSA-N 347.801 4.374 30 1 EIEF CCCCC[C@@H](O)C=CC1=C(CC=CCCCC(=O)OC)C(=O)CC1 2356536045 NRVBCMCVYOLSIM-GOSISDBHSA-N 348.483 4.433 30 1 EIEF C=C[C@]1(C)CC[C@@H]2[C@](O)(C1)[C@H](O)C[C@@H]1C(C)(C)CCC[C@]21CC(C)=O 2356538513 GZWVVGOLQXOTFY-NDDOAYCYSA-N 348.527 4.266 30 1 EIEF COC1=C2C=C(C(C)C)C(=O)C(O)=C2[C@]2(C)CCCC(C)(C)[C@@H]2C1=O 2356833009 IEMVJPQWZLPYNR-FPOVZHCZSA-N 344.451 4.279 30 1 EIEF COc1ccc(-c2ccc3c(c2)O/C(=C\c2ccsc2)C3=O)cn1 61948097 NNKGFSWETFSILT-IUXPMGMMSA-N 335.384 4.435 30 3 EIEF S=C(N/N=C\c1c[nH]c2ccccc12)NC1CCCCCCC1 28712745 QWFNZECNDKRYPA-MOSHPQCFSA-N 328.485 4.079 30 1 EIEF O=C(NO)c1ccc(CCn2c3ccccc3c3ccccc32)cc1 115009090 VMOPUWFBSOHSLH-UHFFFAOYSA-N 330.387 4.156 30 1 EIEF N#Cc1cc(Br)c2nc(-c3cc4c(s3)CCC4)[nH]c2c1 587033825 NMYZAGPKLSRBIC-UHFFFAOYSA-N 344.237 4.414 30 1 EIEF CC[C@]1([C@@H](C)S)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587377222 QYRBJOHBRLFRKR-XTDINYQCSA-N 346.423 4.357 30 1 EIEF O=CCCCc1[nH]c2cc([N+](=O)[O-])ccc2c1-c1ccc(F)cc1 587646260 YSEHAULLLJNVHB-UHFFFAOYSA-N 326.327 4.404 30 1 EIEF CCCCCC(=O)C=CC=Cc1ccc(OC(C)=O)c(OC(C)=O)c1 2356664310 PWKCILKUQKEZFE-UHFFFAOYSA-N 344.407 4.256 30 1 EIEF O=C(O)CCc1ccc(C#Cc2ccnc(Oc3ccccc3)c2)cc1 72114546 RHQDCOIZYRTXGB-UHFFFAOYSA-N 343.382 4.291 30 1 EIEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCCCC2)c(C)c1 72182790 LVBPSDFNBKVJPR-QOCHGBHMSA-N 339.439 4.421 30 1 EIEF C=C1[C@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)OC)[C@H]4CC[C@]3(C2)[C@H]1O 103109997 YTLCFXIFEIWKEL-OOPZRWPMSA-N 332.484 4.099 30 1 EIEF Cc1c(O)c2c(c(C(=O)/C=C\c3ccccc3)c1O)OC(C)(C)C=C2 225648686 ADEFODYSLAAMOM-KTKRTIGZSA-N 336.387 4.487 30 1 EIEF CC(C)C[C@@]1(CC#N)N[C@@H](C)Cc2cc(Br)c(F)cc21 587729411 CPGYIDZWJDDELN-MEDUHNTESA-N 339.252 4.277 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1C1(N)CC1 587899879 GSJPOOFTBSAMRH-UHFFFAOYSA-N 332.230 4.350 30 1 EIEF COC(=O)C[C@]1(C)CC[C@]2(O1)C(C)=CC(=O)[C@@H]1C(C)(C)CCC[C@@]12C 2356481297 KUBAOQBRCXDAHO-HZEGPAAWSA-N 348.483 4.219 30 1 EIEF CCCCCCCC=C[C@@H]1O[C@H]2[C@H](C=C1C)[C@@H]1C[C@@H](O)CC1=C[C@H]2O 2356744284 SCHUFNFKKZAGMU-JVTHYKSUSA-N 346.511 4.305 30 1 EIEF COc1ccc([C@H]2CC(=O)C(/C=N/C3CCCCC3)=C(O)C2)cc1 194335 WPPODFUYLIZRFM-NWGMWSOJSA-N 327.424 4.357 30 1 EIEF C[C@@H](C#N)Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1 29477023 XBAPUWXHCIYKLY-NSHDSACASA-N 325.755 4.366 30 1 EIEF Cc1cccc(NC(=O)c2ccc(-c3cccc(F)c3)c(C#N)c2)n1 40972501 MGEYXYRIODCARZ-UHFFFAOYSA-N 331.350 4.320 30 1 EIEF COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(CO1)[C@H]2CCc1ccoc1 238746609 IWMNBRVWXUYRDS-WJRACZLCSA-N 346.467 4.377 30 1 EIEF N#Cc1cc2nc(COc3ccc(F)cc3)[nH]c2cc1C(F)(F)F 587167987 CABUKHWDSKLRBZ-UHFFFAOYSA-N 335.260 4.171 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)OC(C)(C)C)cn1 587913310 OSLTYVKHCREXBS-UHFFFAOYSA-N 343.810 4.099 30 1 EIEF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C[C@]23O[C@@H]2CC[C@@H](C)[C@]13C 2356503982 BAHLYRYDRNWKKI-KGCBIMRHSA-N 330.424 4.268 30 1 EIEF C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCCCCC#N 13835859 XKDFSTVBCWLGSK-ZLGUVYLKSA-N 326.484 4.390 30 1 EIEF CCCCOC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=O 101701086 ZRRODPZLDCOZTE-UHFFFAOYSA-N 341.432 4.123 30 1 EIEF O=CCCc1c(C2CC2)nc2cccc3c2c1-c1ccccc1C3=O 587207983 PKKTYJMUZFHHRS-UHFFFAOYSA-N 327.383 4.455 30 1 EIEF CCC[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336389 MXEIZHUKSAKTAH-UYAOXDASSA-N 339.366 4.343 30 1 EIEF CCCOc1cc(NC)c(N)cc1C#Cc1cc(Cl)ccc1OC 587900260 JTKMTKLIDNZRQE-UHFFFAOYSA-N 344.842 4.161 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2csnn2)cc1 587920339 FWANCFGDXUKCDX-UHFFFAOYSA-N 326.808 4.267 30 1 EIEF C[C@@H]1CCC2=C(CCCC2(C)C)C2=C1CO[C@]1(O)C=CC(=O)C=C21 3870345 KVISAICAHCFDRV-LRTDBIEQSA-N 326.436 4.004 30 1 EIEF biogenic COc1c2occc2c(/N=C/c2cccs2)c2ccc(=O)oc12 43062923 OJTZJYNVFZHYEF-GIJQJNRQSA-N 325.345 4.360 30 1 EIEF N#Cc1cscc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12 72177725 HRLAEVMLTWVMMY-UHFFFAOYSA-N 335.413 4.252 30 1 EIEF Cc1cc(Oc2ccc(/C(=N/O)NCC3CC3)cn2)cc(C(C)C)c1 72185479 WQMDSWMUJORGSF-UHFFFAOYSA-N 339.439 4.441 30 1 EIEF C[C@@]12CCCC(/C=N/Nc3ccccc3)=C1C(=O)O[C@H]2c1ccoc1 103289736 VEDPCFWOSNOGFE-DOXZCSRISA-N 336.391 4.462 30 1 EIEF Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccsc2)[C@@H](C#N)C(=N)O3)cc1 169689724 GLOSIPHUVFAXJD-KGLIPLIRSA-N 334.404 4.088 30 1 EIEF CON=C(c1ccccc1COc1cc(C)ccc1C)c1nccn1C 472780747 QFJPYECFSLQOFX-UHFFFAOYSA-N 349.434 4.015 30 1 EIEF N#Cc1ccc2nc(-c3cc4ccc(Br)cn4c3)[nH]c2c1 587006355 LGMOUOSKEMIMEV-UHFFFAOYSA-N 337.180 4.117 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@H](C#N)C2)N1 587741264 MNTIEEADVIQGBF-OHUAYANFSA-N 337.236 4.031 30 1 EIEF COC(=O)c1ccc(Cl)cc1C#Cc1cc(Cl)ccc1OC 587901316 ZCIUAEYDSGENKE-UHFFFAOYSA-N 335.186 4.188 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(N)cc(OC(F)(F)F)c1 587914514 HVKSGSIHSNPNMS-UHFFFAOYSA-N 341.716 4.229 30 1 EIEF CC(C)(C)[C@@]1(CC#N)c2ccsc2CCN1Cc1cccnc1 963018755 YOJHACHYENVITM-LJQANCHMSA-N 325.481 4.356 30 1 EIEF CC(C)[C@@H](COC(C)(C)C)/N=C/N1CCc2c([nH]c3ccccc23)C1 1614405 PRTXKXGAMROBIZ-YRXLECQKSA-N 341.499 4.394 30 1 EIEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)C=[N+]=[N-] 253780596 LCUJWGFEKPBUNF-ZSPTZRBXSA-N 340.467 4.004 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(C(C)=O)ccnc2c1 587908009 YVTZUGWZYGGVKG-UHFFFAOYSA-N 335.790 4.499 30 1 EIEF COc1ccc(Cl)cc1C#CCc1cnc(Br)s1 587920616 KAQALXFASKBYQY-UHFFFAOYSA-N 342.645 4.162 30 1 EIEF C=CCn1c(S)nnc1-c1scc(-c2ccc(Cl)cc2)c1N 958014267 NJQVTMFZIMSDAP-UHFFFAOYSA-N 348.884 4.384 30 1 EIEF COC(=O)C[C@]1(C)CC[C@]2(O1)C(C)=CC[C@H]1[C@]2(C)CCC[C@@]1(C)C=O 2356486036 BKOQFGHCKTUURL-GVVDHYSOSA-N 348.483 4.219 30 1 EIEF C=C1C[C@@H](O)[C@@H](C)[C@](C)(CCc2ccoc2)C/C=C\C=C/1C(=O)O 14717575 JWDPFPISPHBQDH-MGMTXSSWSA-N 330.424 4.133 30 1 EIEF COc1cc2c(cc1C(C)C)CCC[C@H](CCC[C@]1(CO)CO1)C2 15194955 GXBBGUURQXDBGS-IERDGZPVSA-N 332.484 4.245 30 1 EIEF biogenic,in-vitro COc1ccccc1[C@H]1C=CN(C(=O)Oc2ccccc2)C=C1C(C)=O 28649363 NIAJTOOWNXPLHI-QGZVFWFLSA-N 349.386 4.280 30 1 EIEF COc1ccc2c(c1)C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2 139368991 DPIFFAVGHCOCCC-DEDYPNTBSA-N 347.458 4.273 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(\C(=O)OC)CC/C=C(/C)CC[C@@H]12 195171524 APOQWKMQOYCBGK-XASNNSAVSA-N 344.451 4.430 30 1 EIEF N#C[C@@H]1CC(F)(F)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587508172 SMHXMZFFNITRLF-UGSOOPFHSA-N 331.362 4.228 30 1 EIEF CCCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C(=O)O 587903491 HIMSOEHKHOMMHZ-UHFFFAOYSA-N 344.794 4.235 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C)cc2cc(C(=O)O)[nH]c12 587911953 ZSAPISWXEMMQQI-UHFFFAOYSA-N 339.778 4.236 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccsc1-c1csc(=N)[nH]1 587921036 SQPMNYCITDAWIS-UHFFFAOYSA-N 346.864 4.346 30 1 EIEF Cc1sc2c(c1C)CCN[C@H]2[C@@H](C=O)c1ccnc2ccccc12 963031166 SYJPBXUUZNPXNU-HKUYNNGSSA-N 336.460 4.083 30 1 EIEF COc1ccc(-c2ccc(O)c(/C(=N/O)c3ccccc3)c2)cc1F 1857656328 WNBLDNZSASPURG-LSDHQDQOSA-N 337.350 4.434 30 1 EIEF CC1=C[C@H](CC#N)[C@@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 2356318736 SIMFIZLDUZHHJF-SLFFLAALSA-N 339.483 4.198 30 1 EIEF CCOC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 40423605 BPUFCPHAGXZXHH-VMRCMBGLSA-N 330.468 4.452 30 1 EIEF COc1ccc([C@@H]2CC(=NO)C[C@@H](c3ccc(OC)cc3)N2C)cc1 96931366 ABQXJYQNKYZVQE-PMACEKPBSA-N 340.423 4.042 30 1 EIEF C[C@@H]1CC(=O)C([C@@H]2C3=C(C[C@H](C)CC3=O)Oc3ccccc32)=C(O)C1 169370510 GQTMLZPUUQYDFV-AVCJSFLBSA-N 338.403 4.227 30 1 EIEF N#Cc1ccc2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1 587134919 RCCNVXGZLMEJNL-DUXPYHPUSA-N 335.235 4.300 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@](C)(CCC#N)c1ccccc1)O2 587387538 UIDDXDJFJFYLCS-TZIWHRDSSA-N 334.419 4.173 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C2(CN)CCC2)s1 587920247 BAMDRBKNLPJSBV-UHFFFAOYSA-N 331.868 4.190 30 1 EIEF C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2O[C@@]21C 2356413419 BMQVRTTYQCVBPT-MFUXLOJLSA-N 330.424 4.258 30 1 EIEF O=C(O)C(=O)/C=C(\O)c1ccsc1Sc1cccc(Cl)c1 101058891 JMGUUWRBBRDXRZ-XFFZJAGNSA-N 340.809 4.105 30 1 EIEF Fc1ccccc1C=NN=c1cc[nH]c2ccc(C(F)(F)F)cc12 299807394 CGLAJQWIFJFCMI-UHFFFAOYSA-N 333.288 4.261 30 1 EIEF N#Cc1cc(-c2nc3cc(Cl)cc(Br)c3[nH]2)ccc1N 587249027 HKWOZMGFHGSYCI-UHFFFAOYSA-N 347.603 4.100 30 1 EIEF CC[C@H](C)NC(=O)c1ccccc1C#Cc1cc(Cl)ccc1OC 587901646 LXNZDMUSHRXDMT-AWEZNQCLSA-N 341.838 4.277 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(C)nn([C@@H]2CCCCO2)c1C 587902741 OQKZNIZSQOLXDY-IBGZPJMESA-N 344.842 4.261 30 1 EIEF C#CCOc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1 1772631577 GKZMPRVTOMNNEQ-LFYBBSHMSA-N 341.204 4.357 30 1 EIEF N#Cc1ccc([C@H](c2ccn(-c3ccc(C#N)cc3)c2)n2ccnc2)cc1 1857544912 XWNJSNQDBGUJRD-JOCHJYFZSA-N 349.397 4.055 30 1 EIEF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C[C@]23O[C@@H]2CC[C@H](C)[C@]13C 2356503985 BAHLYRYDRNWKKI-SWSAAOHUSA-N 330.424 4.268 30 1 EIEF COC(=O)C1=CC=C(C(C)C)CC[C@](C)(O)C=CC[C@]2(C)O[C@H]2CC1 2356520163 BVJUMQYSTBMEPO-TYPHKJRUSA-N 348.483 4.097 30 1 EIEF C=C1C[C@H](OC(=O)C=C(C)C)C[C@@]2(C)CC[C@@H](C(=C)C(=O)O)C[C@H]12 2356631064 OBNRKFRUUOSIDI-AXVVYFOYSA-N 332.440 4.278 30 1 EIEF O=C1C=C/C(=C\Nc2ccccc2-c2nc3ccccc3[nH]2)C(O)=C1 103990646 DRAISWBMMDGPKY-OUKQBFOZSA-N 329.359 4.107 30 3 EIEF Fc1cccc(/C=N\N=c2/cc[nH]c3ccc(C(F)(F)F)cc23)c1 48308869 SFAHWRNXWOEOEX-RMORIDSASA-N 333.288 4.261 30 1 EIEF Cc1ccc(Oc2cc(/C(=N/O)NCC(C)(C)C)ccn2)c(C)c1 72186049 PIRWLUMLNWTVIE-UHFFFAOYSA-N 327.428 4.262 30 1 EIEF FC(F)(F)c1cccc(/C=N/O[C@H]2CCN(Cc3ccccc3)C2)c1 95586249 ZBKGLTAMFLSRQF-KCDOPAPYSA-N 348.368 4.330 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C=O)ccc1OC(F)F 587915836 XAQDXWYSIQJRDY-UHFFFAOYSA-N 336.721 4.162 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@H](N)[C@@H](C)CS2 587921257 UIJMMBRTJSOBES-HXPMCKFVSA-N 343.879 4.490 30 1 EIEF CCCCCC(=O)CC[C@@H]1C=CC(=O)[C@H]1CC=CCCCC(=O)O 2356524893 FMKLAIBZMCURLI-AEFFLSMTSA-N 334.456 4.489 30 1 EIEF Nc1nc(-c2ccccc2)cn1/N=C/c1cccc(Cl)c1Cl 17372496 HUXJUHAKSICHFV-AWQFTUOYSA-N 331.206 4.321 30 1 EIEF C=CCn1c(NCC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 95601214 CEABFEWLJIJSRI-UHFFFAOYSA-N 349.478 4.286 30 1 EIEF O=C1C=C(Nc2ccc(Br)cc2Br)CCC1 103245148 UQPKWKUZRQMMHE-UHFFFAOYSA-N 345.034 4.260 30 1 EIEF CC[C@H]1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C(OC)[C@]4(C)[C@H]3CC[C@@]21C 238756575 HYGKXKWEXHJUJM-RZAWSJAESA-N 342.479 4.474 30 1 EIEF COc1cc(/C=C/C(=O)c2cc3ccccc3cc2O)cc(OC)c1 473249326 UMDLLOCJSOPRAX-BQYQJAHWSA-N 334.371 4.459 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc(F)c(Cl)c1)O2 587381792 LFTCHBLJVFNBOU-SFHVURJKSA-N 344.773 4.144 30 1 EIEF C[C@]12C=CC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]21CCC(=O)O1 1857533854 WSCJRPPRHYHIFU-HTCYUXSBSA-N 338.447 4.146 30 1 EIEF CCCCCC=CC[C@@H](O)C=CC=CC=CC(=O)CCCC(=O)O 2356342220 MLZJFLKEKVDNAZ-GOSISDBHSA-N 334.456 4.367 30 1 EIEF COC(=O)[C@]1(C)CCC[C@@]2(C=O)[C@@H]1CC[C@H]1[C@@H](C)c3ccoc3C[C@H]12 2356381157 BLIFHPAPEJACQS-YRTWKTKCSA-N 344.451 4.130 30 1 EIEF CCCCC[C@]1(C)NN=C2N=CC=CN2C1=Nc1c(C)cccc1C 263590329 OSXQITHVBVHUEY-FQEVSTJZSA-N 337.471 4.447 30 3 EIEF O=C1Nc2ccc(Cl)cc2[C@](C#Cc2ccoc2)(C(F)(F)F)O1 6567436 OAWBFZSANHFLAR-CQSZACIVSA-N 341.672 4.304 30 1 EIEF COc1cccc(-c2cnc3c(c2)[C@@H](O)c2cccc(C#N)c2C=C3)c1 45303314 OOKNCQPERDSPBW-QFIPXVFZSA-N 340.382 4.194 30 1 EIEF COc1ccc(C=NN=c2cc[nH]c3ccccc23)c2ccccc12 299807619 LDQWQEQMJZDLQE-UHFFFAOYSA-N 327.387 4.265 30 1 EIEF FC(F)(F)Oc1cccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c12 587089926 JFWJRUHQVWMXKR-MRVPVSSYSA-N 336.594 4.385 30 1 EIEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@]21CCC(=O)O1 253637104 CXXAIOQMCGJVHT-LRXQYKGQSA-N 328.452 4.204 30 1 EIEF Nc1c(/N=C/c2ccc([N+](=O)[O-])cc2)cc2cccnc2c1Cl 299828192 LXSVFYMFTXNQQO-AWQFTUOYSA-N 326.743 4.129 30 1 EIEF CCOC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(F)c1 587916856 WPLILXIAGZZQDE-UHFFFAOYSA-N 332.758 4.064 30 1 EIEF CCCCCCCCn1cc(/C=C/C(=O)c2ccc(N)cc2)nn1 1911576221 CKELVFPCHIIIQY-OUKQBFOZSA-N 326.444 4.117 30 1 EIEF COC(=O)[C@]1(C)CCC[C@@]2(C=O)[C@@H]1CC[C@@H]1[C@@H](C)c3ccoc3C[C@H]12 2356381156 BLIFHPAPEJACQS-MBJILEETSA-N 344.451 4.130 30 1 EIEF COc1ccc(C#Cc2ccc3c(c2)c(=O)c2ccccc2n3C)cc1 15934045 VTAYTSFQJAZFGG-UHFFFAOYSA-N 339.394 4.100 30 3 EIEF C[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)C#CCl)[C@@H]21 13651790 BJUKKHNHCVDRHU-JNHCMHTRSA-N 344.882 4.425 30 1 EIEF CC(=O)N(O)c1ccc(/C=C\c2ccc(Br)cc2)cc1 27641328 SNECASUUJNYUHZ-IHWYPQMZSA-N 332.197 4.362 30 1 EIEF Cc1sc(N/N=C/c2ccccc2C(=O)O)nc1-c1ccccc1 36046611 JWUAANNBWIHIPL-YBFXNURJSA-N 337.404 4.263 30 1 EIEF CCCCCCCCCCCC(=O)c1cccc([C@@H](O)[C@@H](N)CO)c1 43278949 RUFKMWRLXOCKBH-PZJWPPBQSA-N 349.515 4.143 30 1 EIEF C[C@H]1OC(=O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@H]13 118932739 TYCYEAVFQIHORZ-SXFNIAFXSA-N 328.452 4.060 30 1 EIEF N#Cc1cc(Br)c2[nH]c(CCc3ccccc3F)nc2c1 587148792 HKGPJYZQLOKTJN-UHFFFAOYSA-N 344.187 4.121 30 1 EIEF COc1cc2c3c(c1)O[C@@](C[C@H](C)C#N)(c1cccc(C)c1)[C@@H](C2)C3=O 587426563 DDJOJCQHSMREMS-SDYXESRWSA-N 347.414 4.196 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(CNCC2CC2)c1 587904444 MCPWVUCAFNCSBI-UHFFFAOYSA-N 325.839 4.248 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ncccc1NC(=O)C(C)(C)C 587913006 FDXMSFNHPMZOHZ-UHFFFAOYSA-N 342.826 4.128 30 1 EIEF CCCCCCCCCCCCNc1cc(C)nc(NCCN)n1 1772646694 GNFMEUQTNBHQPU-UHFFFAOYSA-N 335.540 4.488 30 1 EIEF C=C1C[C@@]23CC[C@@H]4[C@H](CC[C@H](OC(C)=O)[C@@]4(C)C(=O)O)[C@@H]2CC[C@H]1C3 2356773086 QOQPCZYHTOJYFS-FTHRUDGRSA-N 346.467 4.192 30 1 EIEF CCC=CCC1=C(CC[C@@H](CCCCC(=O)O)OC(C)=O)C=CC1=O 2356869064 XHOUZIROHZTHPJ-QGZVFWFLSA-N 348.439 4.135 30 1 EIEF C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)C1=C(CC(=O)CC1)C[C@]3(C)Cl 27428990 PPKSCHXFPJKNHD-BCRJPVCJSA-N 346.898 4.244 30 1 EIEF CC(=O)/C(=C\c1ccccc1)Oc1ccccc1OC[C@H](C)N(C)C 27870931 ODJQYJOMOXLDPQ-YIRPMMGJSA-N 339.435 4.024 30 1 EIEF CC(C)CCC(=O)[C@H](C)CCC[C@]1(C)OC[C@]2(CC=O)CC[C@H]1O2 27886870 FSLRVSHFDNJPDN-RSPOEFSDSA-N 338.488 4.094 30 1 EIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccsc1)CC2=O 587496730 SYRDFVGGZDBKSK-GOSISDBHSA-N 327.405 4.181 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C(C)=O)c(C)nc1Cl 587903718 XOWWPJRNDDTPHU-UHFFFAOYSA-N 334.202 4.308 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)c2ccccc2)nc1 587908003 JXTSRRJWZMJOEL-UHFFFAOYSA-N 347.801 4.374 30 1 EIEF CCOC(=O)c1cc(F)ccc1C#Cc1cc(Cl)ccc1OC 587916029 ATBPOWACYDXXPJ-UHFFFAOYSA-N 332.758 4.064 30 1 EIEF Cc1c([C@@H]2c3c(F)cccc3C[C@@H]3CCCN32)c2ccccn2c1C#N 963103716 NYPJYWRJGWIPMQ-KSFYIVLOSA-N 345.421 4.368 30 1 EIEF CCCCCCCCCC(=O)OCc1cnn(-c2ccccc2)n1 1857634128 PBQXUBOHQPCBDY-UHFFFAOYSA-N 329.444 4.451 30 1 EIEF CC[C@H](C)n1ccnc1/C=C/C(=O)/C=C/c1ccc(OC)c(OC)c1 1857763638 PGZKOLGWPIDJFU-RVTAFTMWSA-N 340.423 4.167 30 1 EIEF C=C1C=C2[C@H](CCO)C[C@@]3(CCO)CCC[C@]2([C@H]2[C@@H]1C2(C)C)[C@@H]3C 2356772920 MGWMEDNWIGXFII-UMDHWYPISA-N 330.512 4.332 30 1 EIEF CC(C)CCOC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 3188819 FEXMCDVVYMBWRX-UHFFFAOYSA-N 334.178 4.249 30 1 EIEF biogenic COCO[C@H]1C[C@@H]2CC(=O)[C@@H]3[C@@H](C#N)CCC[C@]3(C)[C@]23CC[C@@]1(C)C3 26748612 PLEYBXWAXFKQQX-GORNDXOVSA-N 345.483 4.091 30 1 EIEF COc1ccc([C@@H](/C(O)=N/C2CCCC2)N2CCC[C@H](C)C2)cc1 82130977 ZZHFTMFQSLAOAG-KXBFYZLASA-N 330.472 4.367 30 1 EIEF CC[C@@]12C=C[C@@H](O1)[C@@H](C(=O)c1ccccc1)[C@@H]2c1ccc(C#N)cc1 169299023 LJFJLKGIGRLQPI-JBPLPALLSA-N 329.399 4.258 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCCC#N)N1 587736012 YBRNYCFMFQUNJW-BONVTDFDSA-N 325.225 4.031 30 1 EIEF Oc1cc(O)c(/C=N/c2ccc(OCc3ccccc3)cc2)c(O)c1 1857762942 UKHBOPINLGGRCU-CIAFOILYSA-N 335.359 4.133 30 1 EIEF CCCCC[C@H](O)C=CC=CC=CC=C[C@@H]1O[C@@H]1CCCC(=O)O 2356305458 YNHSGCYEQVDEOY-GBESFXJTSA-N 334.456 4.175 30 1 EIEF CC=C(C)C(=O)O[C@@H](C)c1cc2c(cc1OC)OC(=C(C)C)C2=O 2356684637 VPSBYKHIUNMFDK-LBPRGKRZSA-N 330.380 4.135 30 1 EIEF COc1ccc(C(=O)/C=C/c2cccc(Cl)c2)c(OC)c1OC 27518431 RVVUQVAYCYQPSI-VQHVLOKHSA-N 332.783 4.262 30 1 EIEF CCC(=O)C1=C(O)C2=C(OC(C)(C)C=C2)[C@@](C)(CC=C(C)C)C1=O 36416122 DKHGNFGXIABPML-FQEVSTJZSA-N 330.424 4.342 30 1 EIEF biogenic CCCc1c(O)ccc2c1O[C@@H](c1ccc(F)c(C#N)c1)CC2=O 587468370 WPDLVRSDFANINW-GOSISDBHSA-N 325.339 4.062 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)c2nccc(O)c2c1 587917662 NXOKZWNUBGOAIL-UHFFFAOYSA-N 327.742 4.141 30 1 EIEF C=CCc1cccc2nc(C3CCC(OC[C@@H](C)OC)CC3)[nH]c12 587952089 LTWFJAQQJSSLNS-ODIFPOPNSA-N 328.456 4.369 30 1 EIEF CC1=C[C@@H]2OCC(C)=C2CCC(C(=O)O)=CCC[C@@]2(C)O[C@@H]2CC1 2356384609 MRNXBWBKOQQJNE-NLWGTHIKSA-N 332.440 4.171 30 1 EIEF CCSC[C@](C)(O)c1[nH]c2cc(C(F)(F)F)c(C#N)cc2c1C 13986357 RMPZVHDILHRDMD-HNNXBMFYSA-N 342.386 4.327 30 1 EIEF CC(C)CCC(=O)[C@@H](C)CCC[C@]1(C)OC[C@]2(CC=O)CC[C@H]1O2 27886863 FSLRVSHFDNJPDN-OJAHFUOMSA-N 338.488 4.094 30 1 EIEF N#Cc1ccc(N2C(=O)CS[C@@H]2C23CC4CC(CC(C4)C2)C3)cc1 28713246 QCOHQBHMDROKQA-JCFBCRGFSA-N 338.476 4.181 30 1 EIEF O=C1/C(=C/c2ccccc2OCCCn2ccnc2)Cc2ccccc21 34949894 GNSPUDULHOMIMP-XDJHFCHBSA-N 344.414 4.175 30 1 EIEF N=C(N)N/N=C\c1c2ccccc2c(Cl)c2cc(Cl)ccc12 64286893 KNLZKTLZCDWMFL-WNFQYIGGSA-N 331.206 4.117 30 1 EIEF Cn1c2c(c3ccc(Cl)c(Cl)c31)[C@H](C#N)C1(CCCC1)NC2=O 73197977 MGUOMHQPALZCJI-JTQLQIEISA-N 348.233 4.148 30 1 EIEF N#CCCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12 299830958 ZFXBZYPKERBFMA-UHFFFAOYSA-N 339.778 4.482 30 1 EIEF C#CCOc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587526704 ZFWHTNICOHDTKJ-QHCPKHFHSA-N 346.426 4.458 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)NC(C)(C)C)c1 587904764 WLZLNXZKBDNPIJ-UHFFFAOYSA-N 341.838 4.277 30 1 EIEF C=C(C)[C@@H]1CCC(=C)[C@H](C[C@H]2OC(=O)C=C2C)[C@]1(C)CCC(=O)O 2356743718 ZBXBMFJFGDQBJK-MIALQEHNSA-N 332.440 4.278 30 1 EIEF C#C[C@]1(O)CC[C@H]2[C@H]3CCC4=Cc5oncc5C[C@@]4(C)[C@@H]3CC[C@@]21C 5276682 POZRVZJJTULAOH-ISYHVGNFSA-N 337.463 4.221 30 1 EIEF C/C(=N\O)c1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1 13517733 FZEPGCUMVPBMBP-OQKWZONESA-N 338.451 4.450 30 1 EIEF COc1ccc(/C=C2\CC[C@](Cc3ccccc3)(CN(C)C)C2=O)cc1 13904796 ZKBDOENDIIAELA-FIWMFUAISA-N 349.474 4.232 30 1 EIEF CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](C)C(=O)O 653689987 LOAOKESTGXTVSA-INIZCTEOSA-N 341.492 4.236 30 1 EIEF N#C[C@@H](NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccccc1 1911574229 ZEQAAZWCPRSSMY-LJQANCHMSA-N 331.419 4.050 30 1 EIEF CNC1=CC(=O)C2=C(C1=O)[C@]1(C)CC[C@]3(C)C(C)=CCC[C@@H]3[C@@]1(C)C2 2356794773 LKNPGRZKFSDVFZ-KVJIRVJXSA-N 339.479 4.111 30 1 EIEF Cc1ccc(/C(=N/O)NC2CCC2)c(Oc2ccc(Cl)cc2)n1 72101709 XFOUNCHTEYHEPD-UHFFFAOYSA-N 331.803 4.114 30 1 EIEF C#CCOc1ccccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587522416 LSKOZTPZBLDQPZ-OAQYLSRUSA-N 332.399 4.284 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC(C)C)cc1C 587900135 IMEVFLIBNWPHPA-UHFFFAOYSA-N 341.838 4.195 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCCC2)c(C#N)c1 587902147 LWOIRHKIFOEYTL-UHFFFAOYSA-N 336.822 4.220 30 1 EIEF COCCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C 587903672 MLBDNTTYCUEORN-UHFFFAOYSA-N 330.811 4.082 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc([N+](=O)[O-])c1F 587914631 AHUNYQDJEWYWAP-UHFFFAOYSA-N 340.137 4.449 30 1 EIEF COC(=O)/C=C/c1cc(C#Cc2cc(Cl)ccc2OC)ccc1F 587914695 BNFUUZIKKADLSL-UXBLZVDNSA-N 344.769 4.074 30 1 EIEF C[C@H](C#N)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 64436244 AFKMXVLRBSRRQZ-VIOZEPJHSA-N 345.527 4.137 30 1 EIEF COc1ccc(/C=C/C(=O)c2cc3c(cc2OC)OCS3)cc1 114995110 YWGYDUVHBPEACG-VMPITWQZSA-N 328.389 4.042 30 1 EIEF CCCCNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905952 NZTGIONWKBWUBX-UHFFFAOYSA-N 341.838 4.278 30 1 EIEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]([C@@H](C#N)c2cccc(OC)c2)N1 962938937 AQACJDCPQZAMQS-QOEFQVSFSA-N 345.446 4.449 30 1 EIEF N#CC[C@@]1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21 26730691 ZYWVZVYHWOUCFQ-QFIPXVFZSA-N 339.398 4.154 30 1 EIEF COc1ccc(O)cc1/C=N/Nc1ccnc2cc(Cl)ccc12 45168150 GESPVMXAWRWOGS-KEBDBYFISA-N 327.771 4.048 30 1 EIEF COc1ccc2[nH]c(C)c/c(=N/N=C/c3cccc(Cl)c3)c2c1 45189837 FZSGQRVRLSUBIQ-RGVLZGJSSA-N 325.799 4.073 30 1 EIEF Cc1cc(Oc2ccc(/C(=N/O)n3ccnc3)cn2)cc(C(C)C)c1 72185457 ANSWYRFZHBRVLQ-QOCHGBHMSA-N 336.395 4.186 30 1 EIEF CC/C(C)=N\NC(=S)N(Cc1ccccc1)Cc1ccccc1 103224003 KAMFTBHEOAQRRE-SILNSSARSA-N 325.481 4.349 30 1 EIEF CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3ccc(C#N)cc3[nH]2)c1 587050234 GKJHQQMZFZYVDD-UHFFFAOYSA-N 338.798 4.349 30 1 EIEF CCCc1c(O)ccc2c1O[C@@]1(CCC(F)(F)C[C@H]1C#N)CC2=O 587465308 HDKBIDOWDPIZPH-GTNSWQLSSA-N 335.350 4.008 30 1 EIEF N#C[C@H]1c2ccccc2C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587508360 UYJWZVPKXDRVJH-UGKGYDQZSA-N 329.399 4.133 30 1 EIEF C#Cc1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587821699 XBECVRBFQLIPQN-VOJFVSQTSA-N 344.227 4.193 30 1 EIEF COCCO[C@@H](C)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905605 BGDNOISEZSMLKT-HNNXBMFYSA-N 344.838 4.472 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)COC(C)=O)[C@@H]2[C@H](O)C[C@H]1C3 2356416189 LARZLRAZXKIWJI-LUCGELGGSA-N 346.511 4.489 30 1 EIEF CC(C)NC1=N/C(=N\CCc2ccc(Cl)cc2)c2ccccc21 26672383 GNARPECAOHHEJG-UHFFFAOYSA-N 325.843 4.088 30 1 EIEF CCn1c(-c2ccc(NC(C)=O)cc2)c(C#N)c2ccc(OC)cc21 96908676 CLEPNUAAGAYSEA-UHFFFAOYSA-N 333.391 4.167 30 1 EIEF N#C[C@]12CC=CC3=CO[C@H](Cc4cc(-c5ccccc5)c(O)cc41)[C@@H]32 96917430 VSDFTPAOMAQKOA-YPAWHYETSA-N 327.383 4.235 30 1 EIEF C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)C2c1ccc(F)cc1 103276401 OABLDTPYTVHIRK-VXGBXAGGSA-N 339.410 4.019 30 1 EIEF C=C1[C@@H](c2ccc(O)c(OC)c2)O[C@H](c2ccc(O)c(OC)c2)[C@@H]1C 211240143 RHXVDBNZZTVOBN-CFGAKRJMSA-N 342.391 4.120 30 1 EIEF N#Cc1ncc(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)s1 587020673 AHDFQVXPDCVCHF-UHFFFAOYSA-N 328.706 4.230 30 1 EIEF C=CCc1cccc2nc([C@]3(C)C=C(c4ccccc4F)NO3)[nH]c12 587154055 BZWWVKCHLUUJLD-FQEVSTJZSA-N 335.382 4.222 30 1 EIEF C[C@H](C#N)c1cccc(-c2nc3c(Br)ccnc3[nH]2)c1 587187742 KOWKAUPUASELIZ-SECBINFHSA-N 327.185 4.014 30 1 EIEF CN(C)c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1C#N 587512692 OGYMKQKFFKMDJK-NRFANRHFSA-N 346.430 4.210 30 1 EIEF Cc1cc(Cl)cc2c(C#N)c(C3CN(C(=O)OC(C)(C)C)C3)[nH]c12 587626252 FLPUQFCHQVOQPG-UHFFFAOYSA-N 345.830 4.336 30 1 EIEF C[C@@H](CCC#N)[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587735730 XPEYUNBWGIYCAW-FEUHOPSXSA-N 325.225 4.103 30 1 EIEF CCC=C[C@H](CC)CC(=O)C=C(C)C[C@H](CC)[C@H](O)CC(=O)OC 2356686926 XTEWMCMHZLQNIR-JENIJYKNSA-N 338.488 4.225 30 1 EIEF O=C(N[C@@H](CS)Cc1ccc(-c2ccccc2)cc1)c1cccnc1 27708294 IJXQZMVUKMTPRB-HXUWFJFHSA-N 348.471 4.020 30 1 EIEF COC(=O)[C@]1(C=O)CCC[C@]2(C)c3cc4occc4c(C)c3CC[C@H]21 35857966 KCMVLVNQPVONBB-NRSPTQNISA-N 340.419 4.104 30 1 EIEF biogenic COC1=C(C(C)C)C(=O)C(O)=C2C1=C[C@H](O)[C@H]1C(C)(C)CCC[C@]21C 86004575 QXZHEHCNJCJSDX-JBZDTAIVSA-N 346.467 4.071 30 1 EIEF COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2CC=O)cc1 103176088 XRTBGHHLXIVTEU-QFIPXVFZSA-N 344.414 4.198 30 1 EIEF O=C1C[C@@H](c2ccccc2)CC(O)=C1Sc1ccccc1C(=O)O 299832275 LKEGKFMTWUSIQG-ZDUSSCGKSA-N 340.400 4.393 30 1 EIEF CCCCC/C=C/CC(=O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O 306147064 SJVWVCVZWMJXOK-LJJIIJMDSA-N 334.456 4.367 30 1 EIEF in-vitro C=C1[C@@H]2CC[C@@H](C2)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587817915 NPHCQRAABUADOK-RCCXTDNNSA-N 336.248 4.304 30 1 EIEF COc1ccc(Cl)cc1C#CCc1ccc([C@H](C)C(=O)O)cc1 587898067 FBPQHPGXILHVOM-ZDUSSCGKSA-N 328.795 4.131 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(Cl)cc1[N+](=O)[O-] 587915782 UOGRMUITWIKQBN-UHFFFAOYSA-N 340.137 4.449 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc2c(cc1F)c(Cl)nn2C 587916532 LUORZBHFZHQMQG-UHFFFAOYSA-N 349.192 4.428 30 1 EIEF CCCCC[C@H](O)CC=C1C(=O)C=C[C@H]1CC=CCCCC(=O)O 2356339678 TUXFWOHFPFBNEJ-SJORKVTESA-N 334.456 4.200 30 1 EIEF C=C1CC[C@@H](C)[C@@](C)(CCC2=CC(=O)OC2)CC=CC=C1C(=O)O 2356672252 CATZMOCHWKLNEK-FOIQADDNSA-N 330.424 4.200 30 1 EIEF COC(=O)c1sc2cc(OC)ccc2c1C#Cc1ccc(F)cc1 43123057 NDEQWNRFGDWWCS-UHFFFAOYSA-N 340.375 4.235 30 1 EIEF CC[C@H](C)[C@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571645 RDIFLCAMQQQJEY-ZLXGRDSLSA-N 337.375 4.052 30 1 EIEF CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1F 587914766 CRLPXMYLBAXZIH-UHFFFAOYSA-N 332.758 4.064 30 1 EIEF COc1ccc(/C=C(\C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 653869538 KKYSWXZDWQRQPD-IGTWKLTNSA-N 338.403 4.398 30 1 EIEF CCN(CC)C(=O)Oc1cccc(/C=C/C(=O)c2ccccc2O)c1 1857549512 SZKDMADXPSAQLJ-OUKQBFOZSA-N 339.391 4.129 30 1 EIEF C[C@H]1c2cc(C#N)ccc2OC[C@@H](C)N1C(=O)c1ccc(Cl)cc1 73196485 VZTZUKGKZZSSEM-OLZOCXBDSA-N 340.810 4.196 30 1 EIEF CCCCCc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 103245274 GCLUFNYOMDOPSK-LPYMAVHISA-N 343.500 4.058 30 1 EIEF CN(C)CCSc1nc2ccccc2cc1-c1ccc(C#N)cc1 26377018 SZFDXORKUQMTQA-UHFFFAOYSA-N 333.460 4.427 30 1 EIEF C/C(=N\N=C(/S)N1CCCCCC1)c1nccc2ccccc12 27989150 FDUNWOMJVWUMFP-XSFVSMFZSA-N 326.469 4.121 30 1 EIEF C=CC(C)(C)c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 72179138 VICNEMYTLCWXQS-UHFFFAOYSA-N 338.359 4.040 30 1 EIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897732 RGIMIWVUBNKXLB-UHFFFAOYSA-N 338.259 4.074 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cncc(C(=O)OC(C)(C)C)c1 587908164 MVLCLJXVGGJSTC-UHFFFAOYSA-N 343.810 4.099 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(Br)n1 587910708 OTQRXSXEXAUWDR-UHFFFAOYSA-N 336.616 4.214 30 1 EIEF N#Cc1ccc(NC(=O)Nc2ncccc2OCc2ccccc2)cc1 13680223 QOTHDTQGWJETKG-UHFFFAOYSA-N 344.374 4.176 30 1 EIEF C[C@@H]1CCCN1/C(=N\O)c1cccnc1Oc1ccc(Cl)cc1 72101840 KGOUFHBAAYEOME-XSBGSACPSA-N 331.803 4.147 30 1 EIEF C[C@@H]1CCCN1/C(=N\O)c1ccnc(Oc2ccc(Cl)cc2)c1 72101941 GJUKZMOFWQAVJT-AQNJYJFJSA-N 331.803 4.147 30 1 EIEF N#Cc1cc(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)ccc1N 587250357 VBPJYDFCZSMVHW-UHFFFAOYSA-N 336.704 4.356 30 1 EIEF C#CCOc1ccc([C@@H]2N[C@@H](CC)Cc3c2[nH]c2ccccc32)cc1 962958265 PHTZENNBYOEDQM-KKSFZXQISA-N 330.431 4.194 30 1 EIEF C=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)OC(C)=O)[C@@H]2CC[C@H]1C3 2356431098 CHWCRMIZGKCXMG-FNKUJANRSA-N 330.468 4.450 30 1 EIEF CC(C)COc1ncccc1/C(=N/O)N[C@H]1C[C@H](C)CC(C)(C)C1 72183631 YGTBROMBDBRYBK-GJZGRUSLSA-N 333.476 4.057 30 1 EIEF CCCCCC/C=C\CCC[C@H](CNC)[C@H](CCN)CCC(=O)O 85505970 BFLMXAFJHKGEMK-VXOKQSJXSA-N 340.552 4.349 30 1 EIEF biogenic,in-vitro Cc1c([C@H]2NCCc3cccc(-c4ccccc4)c32)cc(C#N)n1C 962667631 PGDGAWVQLZGLOB-JOCHJYFZSA-N 327.431 4.107 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)COC(C)=O)[C@@H]2[C@@H](O)C[C@H]1C3 2356416188 LARZLRAZXKIWJI-BIBIXIOVSA-N 346.511 4.489 30 1 EIEF C=C1C=C2[C@H](CCO)C[C@H](CCO)[C@@H]3CC=C[C@]4([C@H]1C4(C)C)[C@]23C 2356774678 BIGMBOCXKCFUTC-SEAVYNHRSA-N 328.496 4.108 30 1 EIEF CCCCC[C@](C)(O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O 27876622 RZXWYTCQCUWZSX-BBWBJESTSA-N 348.483 4.446 30 1 EIEF C/C(=N/O)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 253791506 SLYPLXIICAIYLS-HRWOVWGRSA-N 343.467 4.164 30 1 EIEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@H](OC(=O)CC(C)C)C[C@H]12 257652154 YDKFFCLOGJQHFQ-DVQIUEINSA-N 332.440 4.119 30 1 EIEF endogenous,in-man N#Cc1ccc2c(C(=O)Cc3ccc(Br)cc3)coc2c1 587279463 VGZRPINCLRDHSZ-UHFFFAOYSA-N 340.176 4.492 30 1 EIEF C#Cc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587818820 KBOBZJPQWVHUSU-ZMZPIMSZSA-N 344.227 4.193 30 1 EIEF CC#CCCCCCCCc1nc2cc(OC)c(C(=O)OC)cc2[nH]1 587956743 LHAYUCHHEPDXNW-UHFFFAOYSA-N 342.439 4.265 30 1 EIEF Cc1ccc(C(=O)NO)cc1NCc1ccc(Cl)cc1Cl 1772643334 ONGNZPREHFFCOZ-UHFFFAOYSA-N 325.195 4.033 30 1 EIEF C#CCN[C@H]1CCc2c(OCc3ccc(C(F)(F)F)cc3)cccc21 1857635890 UOPROFMESFLHMP-SFHVURJKSA-N 345.364 4.495 30 1 EIEF C=C(C=C[C@H](C)[C@@H](O)C[C@H](O)CC(=C)CC)CC=CC(=C)CC(=O)O 2356785757 RHGLQKLCZHATTR-ZCNNSNEGSA-N 348.483 4.180 30 1 EIEF C#C[C@H](O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1 13913211 CMTDXZAPENVURQ-SFHVURJKSA-N 328.371 4.011 30 1 EIEF CCC[C@@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336385 MXEIZHUKSAKTAH-QUCCMNQESA-N 339.366 4.343 30 1 EIEF C#CC1CCC2(CC1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587818368 RBEMEJZVMRYVJK-DLGFLZQMSA-N 336.248 4.141 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(C)nc(Cl)c(C#N)c1C 587902283 CBNRAUGSIMZJSO-UHFFFAOYSA-N 331.202 4.285 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(F)c(F)cc([N+](=O)[O-])c1F 587914838 DOEDEHMKNXRWIT-UHFFFAOYSA-N 341.672 4.074 30 1 EIEF Clc1cc(Br)cc2nc(C#Cc3ccccc3)[nH]c12 587953025 DDIVTKDIAJGQCR-UHFFFAOYSA-N 331.600 4.379 30 1 EIEF C[C@H]1C[C@H]2C[C@@H](C)[C@H]3CC[C@@](C)(NC=O)[C@@H]4CC[C@H]([C@H]2[C@@H]34)[C@@]1(C)C#N 2356333209 ONXNDTVZDXSXMX-BFNUNYTFSA-N 342.527 4.385 30 1 EIEF O/C(Cc1ccccc1)=N\c1ccc2nc(Cc3ccccc3)nn2c1 82078503 YDRGIQVMMVYHRV-UHFFFAOYSA-N 342.402 4.151 30 1 EIEF CN1[C@@H]2CC[C@@H]1CC(O[C@@H](c1ccccc1)c1ccc(C#N)cc1)C2 137570645 KTKDQJBJFJGYTJ-SJBKTWHCSA-N 332.447 4.289 30 1 EIEF N#Cc1nc(Cl)cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586901545 MUCYCHXQCZWNQO-UHFFFAOYSA-N 344.761 4.143 30 1 EIEF C=CCCCCC#CC#CCCCCCC[C@@H]1C(=O)O[C@H](C)[C@H]1O 2356525406 ZKQDJNRSBPEBRO-HSALFYBXSA-N 330.468 4.003 30 1 EIEF C=C(C(=O)OC)[C@@H]1CC[C@]2(C)O[C@@H]2CCC(C)=CCC[C@@]2(C)O[C@H]2C1 2356858614 TVVNXCQSQGSPEY-IAVZTARUSA-N 348.483 4.337 30 1 EIEF Cc1cccc(Cl)c1Nc1nc2ccc(C#N)cc2n2cncc12 13860310 NLWQEFDCZXNPDB-UHFFFAOYSA-N 333.782 4.460 30 1 EIEF C/C(=C\COC(=O)Nc1ccc(Cl)cc1)C1=CC(=O)C(C)(C)O1 26475780 JKRYBYSFPJLPRW-DHZHZOJOSA-N 335.787 4.097 30 1 EIEF O=C(/C=C/c1ccc(NC(=O)c2ccccc2)cc1)c1cccnc1 29040273 VLGZAJHWTIXUSK-JLHYYAGUSA-N 328.371 4.230 30 1 EIEF COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H](CCc3ccoc3)[C@@]3(CC[C@H]12)CO3 238769429 IWMNBRVWXUYRDS-FFZBTMFNSA-N 346.467 4.377 30 1 EIEF CCCCCCCC(=O)NCCCc1nc2cc(F)cc(F)c2[nH]1 587227874 BQMXHAIXXCALGJ-UHFFFAOYSA-N 337.414 4.250 30 1 EIEF Cc1cc(C#Cc2nc3cccc(C(F)(F)F)c3[nH]2)ccc1[N+](=O)[O-] 587261507 CKUJYUDTUOPQAK-UHFFFAOYSA-N 345.280 4.198 30 1 EIEF CCOC(=O)c1c(F)cccc1C#Cc1cc(Cl)ccc1OC 587915390 PGBUGCMPBNNGEK-UHFFFAOYSA-N 332.758 4.064 30 1 EIEF C=CCOc1cc2c(cc1OC)[C@H](C)[C@@H](c1ccc3c(c1)OCO3)O2 685935576 KBAIKNVJCMHWGU-YUNKPMOVSA-N 340.375 4.226 30 1 EIEF biogenic,in-vitro O=C1Nc2c(F)cc(Cl)cc2[C@](C#CC2CC2)(C(F)(F)F)O1 6524419 KHCUXFYAUCRPAZ-CYBMUJFWSA-N 333.668 4.212 30 1 EIEF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1cnn(CCC#N)c12 28528632 NSYBMIIRJOTLAW-IIZPIQPGSA-N 347.462 4.072 30 1 EIEF CCCC1=C(C(=O)OC)[C@@H](c2ccc(F)cc2Cl)[C@H](C#N)C(C)=N1 169724059 CLQBRBFJGFBWMS-CJNGLKHVSA-N 348.805 4.404 30 1 EIEF N#Cc1cc(Cl)c2[nH]c(C3(c4cccc(Cl)n4)CC3)nc2c1 587084759 SKZNSCDXFSKXJO-UHFFFAOYSA-N 329.190 4.216 30 1 EIEF C=CCc1cccc2nc([C@@]3(C)C=C(c4ccccc4F)NO3)[nH]c12 587154056 BZWWVKCHLUUJLD-HXUWFJFHSA-N 335.382 4.222 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(/C=C/C(C)=O)ccc1OC 587899652 DYUAJPYTTOWISS-SNAWJCMRSA-N 340.806 4.359 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCCCC2=O)cc1 587907836 QSUKFHHLGBYBEL-UHFFFAOYSA-N 339.822 4.265 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc2c1OC[C@H](C)CO2 587911588 WJTURSGCKXUZHC-CYBMUJFWSA-N 328.795 4.156 30 1 EIEF Oc1n[nH]c(-c2ccccc2)c1C=NCc1cccc(C(F)(F)F)c1 1857600785 UOTVJOWAFMOMEK-UHFFFAOYSA-N 345.324 4.420 30 1 EIEF CC(=O)NC(CCCC#CC=CCl)CCCC#CC=CCl 2356506377 BKSORQIXSBADRL-UHFFFAOYSA-N 326.267 4.344 30 1 EIEF COc1cc2cc(c1O)Oc1ccc(cc1)CC/C(O)=C\C(=O)CC2 15252557 MJEDANOZDIWLOG-NTCAYCPXSA-N 340.375 4.083 30 1 EIEF COc1ccc(C(=O)O/N=C/c2cc3ccccc3nc2Cl)cc1 73196200 ACNOGRXGGUGSLW-RGVLZGJSSA-N 340.766 4.088 30 1 EIEF N#Cc1cc(O)cc(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)c1 587192295 YCBILNUHEMDWTE-UHFFFAOYSA-N 335.310 4.419 30 1 EIEF C=CCc1ccc(Oc2cc([C@@H](O)C=C)cc(OC)c2O)c(OC)c1 2356690937 QVYOUKVMJPODTK-HNNXBMFYSA-N 342.391 4.150 30 1 EIEF CC(C)C1=C(O)C(=O)C2=C(CC[C@]3(C)C(C)(C)C(=O)CC[C@@]23C)C1=O 2356713775 RNKRIUHSDRDXJU-LEWJYISDSA-N 344.451 4.098 30 1 EIEF C=CCN(CC=C)c1nc(C)nc(Nc2c(CC)cccc2CC)n1 13759960 QEZPOZXFOCHTMB-UHFFFAOYSA-N 337.471 4.227 30 1 EIEF COc1ccc(Cl)c(Nc2c(C#N)cnc3cc4[nH]cnc4cc23)c1 13818533 CSHDSFYZBHILMK-UHFFFAOYSA-N 349.781 4.388 30 1 EIEF CC1(C)C=C(n2cc(Cl)c(=O)c(Cl)c2)c2cc(C#N)ccc2O1 27554944 SYVUDDSMSAZWFC-UHFFFAOYSA-N 347.201 4.087 30 1 EIEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N(C)C)cc2)c1 59702031 JTBSNXKMMWWDPC-OAQYLSRUSA-N 349.478 4.189 30 1 EIEF CCc1cc2cc(/C(=N\O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1OC 101001963 RIEWJGMERBFNAY-AEPXNKNJSA-N 342.439 4.189 30 1 EIEF CN[C@H](c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccccc1Cl 169350574 SRZWHYYVYAMHGU-SFHVURJKSA-N 349.825 4.054 30 1 EIEF C=C1C(=O)O[C@@H]2C[C@H](C)C(CC[C@H](C)OC(=O)[C@H](C)CC)=CC[C@H]12 473145629 ZBGWIMSBDXFNEF-AYMSOESYSA-N 334.456 4.199 30 1 EIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](CC(C)(C)C#N)N1 587732363 LJKJDCVNBSGNPP-XPTSAGLGSA-N 325.225 4.103 30 1 EIEF C=C1CC[C@@H](C)[C@](C)(CCC2=CCOC2=O)CC=CC=C1C(=O)OC 2356701092 UAYXKLJOJBUGGL-IERDGZPVSA-N 344.451 4.288 30 1 EIEF CC[C@@H](C=CC(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCO 2356770044 VPPJHNRNBYICGA-INIZCTEOSA-N 346.467 4.180 30 1 EIEF CCCCC[C@H](O)[C@@H]1O[C@H]1C=CCCCCCCCC(=O)OC 2356809405 AQODLAJEVOXJIC-LNLFQRSKSA-N 326.477 4.155 30 1 EIEF C[C@]1([C@@H](O)C#CC(F)(F)F)CC[C@H]2c3ccc(O)cc3CC[C@H]2C1 26389442 GCEHLIQGBSTENM-NBMRYCAZSA-N 338.369 4.155 30 1 EIEF Cc1ccc2c(c1)ncc[n+]2CC(=O)c1ccc(Cl)cc1Cl 36382682 HXBCFMAZODMZCJ-UHFFFAOYSA-N 332.210 4.020 30 1 EIEF COc1ccc([C@@]23Cc4ccccc4[C@@H](O2)C2=C(CCCC2=O)O3)cc1 66123740 DLFUHCLEKOLYAQ-FGZHOGPDSA-N 348.398 4.199 30 1 EIEF O/N=C(/c1ccnc(Oc2ccc(F)c(Cl)c2)c1)N1CC=CCC1 72184306 DOWWQSSHLAAJPK-FXBPSFAMSA-N 347.777 4.064 30 1 EIEF Cc1cccc(C)c1OC[C@@H](C)/N=C(/O)C1=CC(C)(C)N([O])C1(C)C 101966920 QDCIHHUQDURMIB-OAHLLOKOSA-N 345.463 4.172 30 1 EIEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3OC(C)=O 238781779 AEEKIKNDLRNSJD-LTABAFLCSA-N 346.511 4.489 30 1 EIEF C[C@H]1OC(=O)[C@@]23CC[C@@H]4[C@H](CCC5=CC(=O)CC[C@]54C)[C@H]2CC[C@H]13 253636071 TYCYEAVFQIHORZ-RPWJXPOXSA-N 328.452 4.060 30 1 EIEF N#Cc1c(=O)c2sc3cc(F)ccc3c2n2c1[nH]c1ccccc12 1772592737 VNRHKGQBEZJBNL-UHFFFAOYSA-N 333.347 4.159 30 1 EIEF CCCCC[C@@H]1O[C@H]1[C@@H](O)C=CCCCCCCCC(=O)OC 2356316174 KUCGUAVQKWTIDU-LNLFQRSKSA-N 326.477 4.155 30 1 EIEF COC(=O)C[C@]1(C)CC[C@]2(O1)C(C)=CC[C@@H]1[C@](C)(C=O)CCC[C@]12C 2356486037 BKOQFGHCKTUURL-RQSWOZRGSA-N 348.483 4.219 30 1 EIEF CCOc1cc(-c2ccccc2C#N)cnc1Nc1cccc(C)n1 28528160 PVFREVVQIPXBLS-UHFFFAOYSA-N 330.391 4.466 30 1 EIEF CCCCCCCCCCC(=O)ON1C(=O)COc2ccccc21 60021711 XROLASWYYQHEIQ-UHFFFAOYSA-N 333.428 4.401 30 1 EIEF C/C(=N/Nc1ccc(Cl)cc1)c1c(O)ccc2c(C)cc(=O)oc12 96939307 BYPHJVRSJCVVLO-JAIQZWGSSA-N 342.782 4.297 30 1 EIEF CC[C@H](C)Oc1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cc1 142367823 DUEBOTQDXIWTBC-MSOLQXFVSA-N 349.474 4.331 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(-c2ccno2)c1 587901983 CVPCLFYTQSZTJN-UHFFFAOYSA-N 325.751 4.109 30 1 EIEF O=C1C=CN(C2CCCC2)C(=O)[C@@H]1Cc1ccc(Cl)cc1Cl 957589326 LWRPYRAWKAUYSJ-CQSZACIVSA-N 338.234 4.020 30 1 EIEF COc1ccc(/C=C(\C)C(=O)c2cc(C)nc3ccccc23)cc1N 1857565475 ODWPCGJOLIGRRN-JLHYYAGUSA-N 332.403 4.420 30 1 EIEF CC=C(C)[C@H]1[C@]2(C)O[C@H]2C(C)=C[C@@]1(C)c1oc(OC)c(C)c(=O)c1C 2356786786 BBQJZYQZWWTAIY-OVQGTLEDSA-N 344.451 4.223 30 1 EIEF CC(C)(C)c1ccc(O)c(N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c1 263591934 LGYVNPCOVSZACQ-UHFFFAOYSA-N 342.351 4.077 30 3 EIEF Cc1ccc(/C(=N/O)n2ccnc2)c(Oc2cccc(C(C)C)c2)n1 72102490 DFKDYKJFBQGCKB-PYCFMQQDSA-N 336.395 4.186 30 1 EIEF Cc1cc(C)cc(N/N=C2\C(=O)Oc3ccc4ccccc4c3C2=O)c1 72176984 GTDNDSPZPOMJHU-NMWGTECJSA-N 344.370 4.026 30 1 EIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc3ccccc23)cc1 113411337 XFNOYKDZCXTNFV-QGZVFWFLSA-N 327.427 4.307 30 1 EIEF C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](OC(=O)/C(C)=C\C)/C=C(\C)CC[C@@H]12 169653471 DCXOHMAYUCNKNU-JEHWYKQSSA-N 330.424 4.039 30 1 EIEF Cc1cc(C)c(/C=C2/C(=O)C=C[C@@H]2NC(=O)OC(C)(C)C)c(C)c1 201443288 DTNRAPYSPDBFRW-YTBHAWNYSA-N 327.424 4.027 30 1 EIEF COc1cc2c(cc1[C@H](C)OC(=O)C=C(C)C)C(=O)C(=C(C)C)O2 238747785 OZKSRPIJSBOBIW-LBPRGKRZSA-N 330.380 4.135 30 1 EIEF CON=C(c1ccon1)c1ccccc1COc1cccc(C)c1C 472820246 LVZQKOFQMLCPAC-UHFFFAOYSA-N 336.391 4.269 30 1 EIEF CC(C)(C)OC(=O)N1CCC[C@H](c2[nH]c3cc(F)ccc3c2C#N)C1 587637029 TZQLYEDJXOJPLD-LBPRGKRZSA-N 343.402 4.293 30 1 EIEF Cc1ccc(C(=O)/C=C\c2nc3cc(-n4cccn4)c(F)cc3[nH]2)cc1 587964615 ACURMWPAMSTROS-FPLPWBNLSA-N 346.365 4.092 30 1 EIEF CCc1cc2c3ccccc3n(C(C)C)c2c2c1C(=O)[C@@H]1O[C@@H]1C2=O 1857565559 GPXYNEVULMFOGI-LEWJYISDSA-N 333.387 4.084 30 1 EIEF Cc1ccc(/C=N/n2c(S)nnc2-c2nc(C(C)C)cs2)cc1 49113403 JIXTYJRCLSNYMD-CAOOACKPSA-N 343.481 4.004 30 1 EIEF Cc1ccc(/C(=N/O)N2C[C@H]2C)c(Oc2cccc(C(C)C)c2)n1 72101590 LIISHBXKRSWEQS-SMBVFNKFSA-N 325.412 4.146 30 1 EIEF C=C(C)[C@@H]1CC=C([C@@H]2CC[C@@](C)(NC=O)[C@H]3CCC(C)=C[C@H]32)CO1 238786343 WFPKOHOITURHCT-UQVNRYHBSA-N 329.484 4.165 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C\C(=O)O)cc1Cl 587899376 AAPWDVNGTIANTE-OQFOIZHKSA-N 347.197 4.500 30 1 EIEF O=S(=O)(c1ccc(Oc2ccccc2)cc1)[C@@H]1CCC[C@H](S)C1 29468224 XOVSRAFNJNQNRK-FUHWJXTLSA-N 348.489 4.494 30 1 EIEF in-vivo Cc1cc(C)cc(Oc2ccc(/C(=N/O)N3CCC(C)CC3)cn2)c1 72185096 FCVNKTDBPFCCBK-XDOYNYLZSA-N 339.439 4.358 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(C2CCC2)N1 587736296 ZXMQEMAFAXIWPR-QLJPJBMISA-N 337.236 4.031 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)cc1Br 587900304 MASJQVLQDJSKTH-UHFFFAOYSA-N 346.611 4.383 30 1 EIEF CCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1C#N 587902451 VJAWWTASFJKMBQ-UHFFFAOYSA-N 325.795 4.409 30 1 EIEF CCCCCCC[C@]1(C(=O)O)c2c(F)cccc2C[C@@H]2CCCN21 963113372 QXNKJSKIVWYHCS-OXJNMPFZSA-N 333.447 4.487 30 1 EIEF C=C1C=C2[C@H](CCO)C[C@@]3(CCO)CCC[C@]2([C@@H]2[C@H]1C2(C)C)[C@@H]3C 2356772921 MGWMEDNWIGXFII-VWDDTOJVSA-N 330.512 4.332 30 1 EIEF O=c1c2ccccc2sc2ccc(C#CC3(O)CCCCC3)cc12 12476701 TTZVNRHFYOELBO-UHFFFAOYSA-N 334.440 4.461 30 3 EIEF C/C=C/CCCCCCC/C(O)=N/S(=O)(=O)c1ccc(N)cc1 40403540 JTOHWULVDMHXPH-NSCUHMNNSA-N 338.473 4.221 30 1 EIEF C=C1CC[C@H](C)[C@](C)(CCC2=CCOC2=O)C/C=C\C=C\1C(=O)O 95786167 ONFWNHLCKGVKGW-IZWMIDIVSA-N 330.424 4.200 30 1 EIEF Cc1cc2c(c3oc(CCCC#N)cc13)C(=O)c1c(O)cccc1C2=O 473085945 ZDXMJNXTOHZZJI-UHFFFAOYSA-N 345.354 4.069 30 1 EIEF O=C(/C=C/c1ccc(CN2CCCCC2)c(O)c1)c1ccc(F)cc1 473089906 MRWMWSVJNXSPFJ-VZUCSPMQSA-N 339.410 4.413 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2oc(=O)c(C#N)c(C)c2c1 587909350 UBZHPWDPHVUMAQ-UHFFFAOYSA-N 349.773 4.035 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(C)ccc2c(N)c(C#N)cnc12 587911908 XDRCFXIOHQOJEP-UHFFFAOYSA-N 347.805 4.059 30 1 EIEF C=C1C(=O)O[C@H]2CC(C)=CCCC(C)=CCCC(C(=O)OC)=CC[C@H]12 2356766361 ZHVUKTMVOHMNHM-MOPGFXCFSA-N 344.451 4.430 30 1 EIEF C[C@H](C(=O)NO)c1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1 13672534 MDYVWGWVYYOPHM-VIFPVBQESA-N 327.277 4.120 30 1 EIEF CCc1ccc(Oc2ccc(/C(=N/O)NC3CCCC3)cn2)cc1 72102877 FYMWJEJTFZSNOT-UHFFFAOYSA-N 325.412 4.104 30 1 EIEF CC1(C)C(=O)C=C[C@]2(C)[C@@]1(O)CC[C@H]1Cc3c([nH]c4ccccc34)[C@]12C 145389893 WLBPCNCJVFINNT-BOLCCPTLSA-N 349.474 4.294 30 1 EIEF CCCc1c(O)ccc2c1OC1(CC2=O)CC(C#N)(c2ccccc2)C1 587466754 BCHLCOBMFDJGLQ-UHFFFAOYSA-N 347.414 4.304 30 1 EIEF C#CCOc1ccc(-c2nc3c(F)cc(Br)cc3[nH]2)cc1 587563135 FKJJAKSXZSWTBI-UHFFFAOYSA-N 345.171 4.144 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])ccc1OC(C)C 587901435 CEPORJKTLKJAOV-UHFFFAOYSA-N 345.782 4.444 30 1 EIEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@H](CCc3ccoc3)[C@@H](C=O)CC[C@@H]12 2356650784 QZJYXURBLGNZFG-ORPNCOOFSA-N 346.467 4.423 30 1 EIEF C=C1CC[C@H](OC(=O)C(C)=CC)[C@@]2(C)CC[C@@H](C(=C)C(=O)O)C[C@@H]12 2356786098 YYBIQPSNXWPNKH-YLAKUSLOSA-N 332.440 4.278 30 1 EIEF N#Cc1c(Cl)nc2nc3c(c(N)c2c1-c1ccccc1)CCCC3 66252179 BYMWEAGNYQSZHG-UHFFFAOYSA-N 334.810 4.283 30 1 EIEF C[C@H]1CCCN1/C(=N\O)c1cccnc1Oc1ccc(Cl)cc1 72101841 KGOUFHBAAYEOME-ZNASEZLDSA-N 331.803 4.147 30 1 EIEF COc1cccc(C#N)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144634573 PMJHOVLKCGONKC-UHFFFAOYSA-N 343.386 4.131 30 1 EIEF CCCC1=C(C(=O)OC)[C@H](c2ccc(F)cc2Cl)[C@H](C#N)C(C)=N1 169724060 CLQBRBFJGFBWMS-CZUORRHYSA-N 348.805 4.404 30 1 EIEF CC[C@@H](C)NC(=O)c1ccccc1C#Cc1cc(Cl)ccc1OC 587901647 LXNZDMUSHRXDMT-CQSZACIVSA-N 341.838 4.277 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(NC(=O)C(C)(C)C)n1 587910923 ZGDJZPJZIQINKS-UHFFFAOYSA-N 342.826 4.128 30 1 EIEF C/C(=N\Nc1ncnc2sc3c(c12)CCCC3)c1cccc(O)c1 1772618338 ITCWTWOAGUCEPP-SRZZPIQSSA-N 338.436 4.112 30 1 EIEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]3CC[C@@H]4C[C@@]3(CC[C@@H]21)C[C@]41CO1 222443120 GHLZBTHHXWBBGL-HUQQSZEBSA-N 332.484 4.341 30 1 EIEF CC[C@H](S)[C@H](C)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587612351 JNAZSYWMKWUSCP-MYRBDLLGSA-N 344.432 4.067 30 1 EIEF C=C1[C@H](c2ccc(O)c(OC)c2)O[C@H](c2ccc(O)c(OC)c2)[C@@H]1C 2356702738 RHXVDBNZZTVOBN-BYYRLHKVSA-N 342.391 4.120 30 1 EIEF CC(=O)/C(=N\Nc1ccccc1Cl)N(C)c1cccc(Cl)c1 13473561 QVBMDRBKARXBOI-CAPFRKAQSA-N 336.222 4.444 30 1 EIEF COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OC 28952901 VTTRFTSEAVQHSR-MAUKXSAKSA-N 345.402 4.092 30 1 EIEF CCCCCCCC(=O)c1c(O)cc(OC)cc1CC(=O)OCC 145088380 FXFDGQFKQWWWJW-UHFFFAOYSA-N 336.428 4.050 30 1 EIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(C2CCC2)N1 587728332 AIGQDIJERMTNDL-MGPLVRAMSA-N 337.236 4.031 30 1 EIEF C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)OC)[C@@H](O)CC[C@]3(C)[C@H]2CC1 2356609721 LEXVEPPGXULBBX-LLGWXDCBSA-N 332.484 4.265 30 1 EIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=Cc5oncc5C[C@@]4(C)[C@@H]3CC[C@@]21C 13783331 POZRVZJJTULAOH-AASJXKLDSA-N 337.463 4.221 30 1 EIEF CC1=C(/C=C/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)C(C)(C)CC[C@@H]1O 40859806 FSOVVIRJEBCNHH-LODRTLNFSA-N 341.407 4.231 30 1 EIEF CC(C)=CC[C@@H]1C(=O)C(C(=O)C(C)C)=C(O)C2=C1OC(C)(C)C=C2 95912297 OZOBTTQQRGYNPA-CYBMUJFWSA-N 330.424 4.198 30 1 EIEF biogenic,in-vitro CCCCCCOCCOCC[C@]1(C)SC(O)=C(CC)C1=O 101029569 BPFVDADUVCXZTF-KRWDZBQOSA-N 330.490 4.244 30 1 EIEF Cc1nn(-c2ccccc2)c(S)c1/C=N/c1cccc([N+](=O)[O-])c1 101742444 HRSNMDNJDZVCKQ-WOJGMQOQSA-N 338.392 4.128 30 1 EIEF CCC/N=c1\c(/N=C(\O)c2cccc(C)c2)c(O)oc2ccccc12 103637367 SQQJGQRTXRQUKF-FXBPSFAMSA-N 336.391 4.394 30 1 EIEF CCNc1nc2cc(Cl)c(C#CCCCC#N)cc2nc1NCC 115764911 LQDXRQFKYROSJR-UHFFFAOYSA-N 341.846 4.192 30 1 EIEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1Cc1cnn(CCC#N)c12 253638668 NSYBMIIRJOTLAW-VMBXEPDQSA-N 347.462 4.072 30 1 EIEF N#Cc1ccc2c(C(=O)c3cc(F)ccc3Br)coc2c1 587277854 GEOPNKLPZVPNRE-UHFFFAOYSA-N 344.139 4.437 30 1 EIEF COc1cc(C#N)c(OC)n1-c1ccc(-c2cccc(F)c2)c(F)c1 587943972 UEZVXRARGXTEDN-UHFFFAOYSA-N 340.329 4.311 30 1 EIEF C[C@@]1(CCCC#N)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962629347 JSBIVDCDWRKCJK-JTHBVZDNSA-N 345.490 4.343 30 1 EIEF O/N=C(\Cc1ccccc1)c1nc2ccc(Br)cc2o1 1857758126 OZINWZGKIRZRSK-QGOAFFKASA-N 331.169 4.011 30 1 EIEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NC2CCC2)cc1 72103394 AIGJZTLCFWLHGR-UHFFFAOYSA-N 343.452 4.182 30 1 EIEF Cc1cc(C)c(Nc2ccc(=O)n(Nc3cccc(C#N)c3)c2)c(C)c1 72120632 FWRYSKSMOIUCJZ-UHFFFAOYSA-N 344.418 4.264 30 1 EIEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@@]1(C)O[C@H]1C=O 238768106 WIIQVKGOURUQEV-DADBAOPHSA-N 348.483 4.075 30 1 EIEF COc1ccc(C(=O)/C(=C/c2ccccc2F)CCOC(C)=O)cc1 299862897 NZUHQTWDSKQBTK-GHRIWEEISA-N 342.366 4.054 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccccc1Cl)O2 587379379 UKSBQOSJCNTNQB-SFHVURJKSA-N 326.783 4.005 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCCC#N)N1 587736288 ZUMGVEBYHNHGSH-BMIGLBTASA-N 325.225 4.031 30 1 EIEF C=C(C)C(=O)Nc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906425 FBTSCQYGBRRRRF-UHFFFAOYSA-N 325.795 4.263 30 1 EIEF COC(=O)/C=C/c1ccc(F)cc1C#Cc1cc(Cl)ccc1OC 587916927 TXZXYADEJXGJMC-UXBLZVDNSA-N 344.769 4.074 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1/C=C\[N+](=O)[O-] 587917057 YSVWIZLSFNYHSK-HJWRWDBZSA-N 331.730 4.135 30 1 EIEF C[C@@H]1C[C@]2(c3ccccc3CCN2[C@@H](C#N)c2ccccc2)[C@@H](C)O1 963185182 DXUMWVUPFWMBDG-FTIBCMOBSA-N 332.447 4.202 30 1 EIEF CCN(CC)c1ccc(/C=C2\Oc3cc(C(C)=O)ccc3C2=O)cc1 1911580619 STSWANNXUFYIKJ-NDENLUEZSA-N 335.403 4.352 30 1 EIEF C=C1C(=O)O[C@H]2CC(C)=CCCC(C)=CCCC(C(=O)OC)=CC[C@@H]12 2356766362 ZHVUKTMVOHMNHM-OALUTQOASA-N 344.451 4.430 30 1 EIEF CCCCC/N=C\c1c(C)nn(-c2nc3ccccc3s2)c1O 13600711 URKDTOYPAAPWEP-WQRHYEAKSA-N 328.441 4.105 30 1 EIEF CC(=O)N[C@@H](C)c1ccc(C#Cc2ccc(OCC(C)C)cc2)cc1 113411651 ZPJRBLVVEXLFOH-KRWDZBQOSA-N 335.447 4.318 30 1 EIEF CCOc1ccc(C#Cc2ccc([C@@H](C)NC(=O)[C@H]3C[C@@H]3C)cc2)cc1 169706271 WHTBJKTZXSQRDF-JKSBSHDWSA-N 347.458 4.318 30 1 EIEF COC(=O)[C@@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@H]2CC[C@@H]1C3 238749533 BFOXEUCMTIYJAE-BQBAGJLHSA-N 332.484 4.387 30 1 EIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@](C)(CC(=O)O)O2 238756328 JVIYPGBZCHMRSE-OJAHFUOMSA-N 334.456 4.131 30 1 EIEF CCCCCCCCCCn1cnc2c(-n3ccnc3)ncnc21 299833564 QFBFVZOPKCVDQA-UHFFFAOYSA-N 326.448 4.153 30 1 EIEF N#Cc1cccc2nc(-c3ccccc3C(=O)c3ccc(F)cc3)[nH]c12 587162038 BJNZWJGPTFOSTK-UHFFFAOYSA-N 341.345 4.472 30 1 EIEF CC[C@H](C#N)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341225 WRJISSQARADTLO-YHBQJITHSA-N 339.366 4.199 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(C(=O)N(C)C)c1 587901927 AGUGSUIATDICAX-UHFFFAOYSA-N 348.229 4.104 30 1 EIEF C=C[C@]1(C)C[C@@H]2CC[C@]3(C)[C@](C)(C=O)[C@H](O)CC[C@]3(C)[C@]2(C)C[C@H]1O 2356708186 GMOCDNBMZXSBHF-QHPKMWLUSA-N 348.527 4.122 30 1 EIEF N#CC[C@]1(c2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587503918 KTTILGCVDGAHID-OAQYLSRUSA-N 335.378 4.479 30 1 EIEF COC(=O)c1cc(Cl)ccc1CC#Cc1cc(Cl)ccc1OC 587897943 AZOUCCNDJIKBLH-UHFFFAOYSA-N 349.213 4.383 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc(Oc2ccccc2)nc1 587908270 PEZJYTREXNTWJK-UHFFFAOYSA-N 336.778 4.331 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc2nc(C)n(C)c2c(F)c1F 587917626 NKWYBNZTHWGMRI-UHFFFAOYSA-N 346.764 4.222 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(S[C@@H](C)C(=O)O)cc1 587918968 CVFPAXLERUBIJS-LBPRGKRZSA-N 346.835 4.314 30 1 EIEF C[C@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@]2(O)C#CCl 2356331537 KEOBKPHJNAILCW-YRPNKDGESA-N 330.855 4.123 30 1 EIEF CC1(C)C(=O)C=C[C@@]2(C)[C@@]1(O)CC[C@H]1Cc3c([nH]c4ccccc34)[C@]12C 2356635206 WLBPCNCJVFINNT-UIJCFEMGSA-N 349.474 4.294 30 1 EIEF C#CC[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CC#C 27559275 SRMOMBQMTJXQHR-UHFFFAOYSA-N 334.592 4.307 30 1 EIEF COc1ccc2nccc(N/N=C/c3ccc(N4CCCC4)cc3)c2c1 29135342 TUMLKSGQTWXWCK-HZHRSRAPSA-N 346.434 4.290 30 1 EIEF C=CCc1cc(-c2ccc(OC)c(CC=C)c2)c(O)c([N+](=O)[O-])c1 72112598 JVQDQHUSQDBSFN-UHFFFAOYSA-N 325.364 4.433 30 1 EIEF CC1=NC2=C(C(=O)CCC2)[C@@H](c2ccc(O)cc2)/C1=C(/O)OC(C)C 103640129 SUBKXVNAXXGSGA-CIJMEZBMSA-N 341.407 4.152 30 1 EIEF Cc1oc(-c2ccccc2)nc1C(=O)c1coc2cc(C#N)ccc12 587278054 KNDRBVTVXZXHGN-UHFFFAOYSA-N 328.327 4.499 30 1 EIEF CCCNCc1cc(C#Cc2cc(Cl)ccc2OC)ccc1F 587915197 KMBZCLUQASNKEG-UHFFFAOYSA-N 331.818 4.387 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(C)(C)C(=O)O)c(F)c1 587916338 JJDJLDKGCRVNJQ-UHFFFAOYSA-N 346.785 4.250 30 1 EIEF C=C(C(=O)OC)[C@H]1CC[C@@]2(C)O[C@@H]2CCC(C)=CCC[C@@]2(C)O[C@H]2C1 1857543749 TVVNXCQSQGSPEY-ARXXEPJESA-N 348.483 4.337 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(=O)[C@H](C)CC)C[C@H]12 2356572617 HNBSPEQFYAYDLE-BNEJOLLZSA-N 332.440 4.119 30 1 EIEF CC(=Nc1ccco1)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356862849 UNXZQBLRVGLZBX-UHFFFAOYSA-N 344.370 4.430 30 1 EIEF COc1ccc(NC2=CC(=C3C=CC(=O)C=C3)Oc3ccccc32)cc1 15973723 HOSHLASDLUXQTK-UHFFFAOYSA-N 343.382 4.490 30 3 EIEF C[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1 34512178 VXBSHFZGQNCCIY-ZHPKKFHLSA-N 342.479 4.450 30 1 EIEF Cc1ncnc(C)c1-c1ccc(Oc2nccc3[nH]ccc23)cc1C#N 144608061 IDEFBALKKQKLHQ-UHFFFAOYSA-N 341.374 4.301 30 1 EIEF Cc1ccc(/N=C/c2ccc3cc2OCC#CC=CC#CCO3)cc1 253660192 RXVGKXHGHMEAKO-SNTHEGPSSA-N 327.383 4.080 30 1 EIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(C)o1)CC2=O 587470592 UFQXXCUBEAXBSK-IBGZPJMESA-N 325.364 4.021 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(CC(=O)O)c1 587902099 JRAWIOOVRSNZDA-UHFFFAOYSA-N 335.186 4.029 30 1 EIEF CCCOc1cc(C#Cc2cc(Cl)ccc2OC)cc(C(=O)O)c1 587904326 ISEJREUEYZFLGW-UHFFFAOYSA-N 344.794 4.235 30 1 EIEF CCCCNC(=O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904855 ZTVPOYWEEJLESH-UHFFFAOYSA-N 341.838 4.278 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2ncnc(Cl)c2c1 587909520 YKMHEQURLBKYQV-UHFFFAOYSA-N 329.186 4.345 30 1 EIEF CCCCC[C@H](O)C=C[C@H]1O[C@@H]1CC=CCC=CCCCC(=O)O 2356446353 GELFSVXLSDZDHE-IPMKNSEASA-N 336.472 4.399 30 1 EIEF CC1(C)C(=O)CC[C@@H]2C1=CC(=O)[C@H]1[C@]3(C)CC(=O)C[C@@]3(C)CC[C@]21C 2356496617 LYFURVYQFSRRIZ-ZDAMRSHRSA-N 342.479 4.293 30 1 EIEF CCCN(CCC)c1nc(C)cc([C@@H](C#N)c2nc3ccccc3o2)n1 3189977 WVFLORPKMFAQGZ-OAHLLOKOSA-N 349.438 4.208 30 3 EIEF C=CCc1cc2c(c3c1O[C@@H](c1ccc4c(c1)OCO4)[C@H]3C)OCO2 13340059 CUSPGVOPDKVOQQ-BBATYDOGSA-N 338.359 4.110 30 1 EIEF biogenic C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)[C@H](OC(=O)CC(C)C)C[C@@H]12 14453547 YDKFFCLOGJQHFQ-JLYRNRFDSA-N 332.440 4.119 30 1 EIEF endogenous,in-man C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC[C@@H](C)C4)[C@H]3C[C@H]12 82051359 YELLOXCLALIHRR-FIAZYZPESA-N 331.500 4.033 30 1 EIEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@@H](OC(=O)[C@@H](C)CC)C[C@@H]12 104355652 HNBSPEQFYAYDLE-AJKDTPRXSA-N 332.440 4.119 30 1 EIEF biogenic,in-man Nc1ccc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c(C(F)(F)F)c1 587095915 ZDMMZOPDENMGQL-UHFFFAOYSA-N 349.209 4.387 30 1 EIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(F)cc1)CC2=O 587465079 AEMYGGAJRJAELG-HXUWFJFHSA-N 339.366 4.258 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(C#N)c2)N1 587732436 LPQOYBFDZVCVIH-BMLIUANNSA-N 345.215 4.083 30 1 EIEF CCOC(=O)CCc1ccccc1C#Cc1cc(Cl)ccc1OC 587901475 DZSFBHSTHJCLRM-UHFFFAOYSA-N 342.822 4.244 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](N)C(F)(F)F)cc1 587913120 XHWKRAIFBNEJPD-INIZCTEOSA-N 339.744 4.311 30 1 EIEF C=C1CC[C@H]2CCC3=C(C2(C)C)[C@@](OC)(CC(C)=C[C@@H](O)C1)OC3=O 2356686028 PEIJBVSHZDEKRL-CKJXQJPGSA-N 346.467 4.056 30 1 EIEF CC(C)=C(CCc1ccc2c(c1)C(=O)C=CC2=O)[C@H](C)CCCO 13407869 KDIWZUVZDDCMPQ-OAHLLOKOSA-N 326.436 4.299 30 1 EIEF biogenic COc1ccc2ccccc2c1/C=N\N=c1/cc[nH]c2ccc(F)cc12 45323863 GLQDDMLNJLKCSE-CFRMEGHHSA-N 345.377 4.404 30 1 EIEF C=C[C@@]1(C)[C@@H]2C(=O)C=C3[C@@]21CC[C@H](C(=C)C)[C@@]3(C)CCC(=O)OC 205700283 PUOMIIWLYNXGKP-VRZSJZFSSA-N 328.452 4.250 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc(C#N)c(C(F)(F)F)c1 587913742 FQBFXGZGSUUYMO-UHFFFAOYSA-N 336.700 4.034 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]nc(SC)c2c1 587919198 IRCXQGTXZBLCAZ-UHFFFAOYSA-N 328.824 4.347 30 1 EIEF CC1=C2c3ccc4n[nH]nc4c3C[C@]2(Cc2ccc(F)cc2)CCC1=O 34633823 NYZIRGGMYKKDJX-OAQYLSRUSA-N 347.393 4.019 30 1 EIEF COc1ccccc1NC(=S)N/N=C/c1cccc2ccccc12 82157954 OKTKENOBDLVYPR-DEDYPNTBSA-N 335.432 4.169 30 1 EIEF N#Cc1c(-c2ccccc2Cl)cc(-c2nc3ccccc3[nH]2)nc1N 96933518 YZHDEQCXQPSHGV-UHFFFAOYSA-N 345.793 4.399 30 1 EIEF C=CC[C@]12O[C@]3(OC)C[C@H]1[C@H](C)[C@H](c1ccccc1)[C@H]2[C@]3(O)CC=C 169314038 GKPNUFZIPLSBQN-PAIQOOLNSA-N 340.463 4.051 30 1 EIEF CC(=O)[C@H](C#N)C(=O)Nc1ccc(-c2ccccc2Cl)c(Cl)c1 169686257 QMGYKHQZTXOTFK-AWEZNQCLSA-N 347.201 4.328 30 1 EIEF Cc1ccc(C#N)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 169699945 NSBDHYZJVCJMCD-UHFFFAOYSA-N 327.387 4.430 30 1 EIEF Cc1nc(C(F)(F)F)ccc1C(=O)c1coc2cc(C#N)ccc12 587278912 WRVBHTOUGHDBTR-UHFFFAOYSA-N 330.265 4.258 30 1 EIEF C[C@H](C#N)c1c(-c2cccc(F)c2)[nH]c2ccc(S(C)(=O)=O)cc12 587649356 IEPFGGKNINCLBH-LLVKDONJSA-N 342.395 4.005 30 1 EIEF COc1ccc([C@H]2CC(=O)C=C(c3c(OC)cccc3OC)C2)cc1 36389360 MUMGWKIRRWEZGP-OAHLLOKOSA-N 338.403 4.243 30 3 EIEF C[C@@H]1Cc2c(O)c3c(c(O)c2O1)[C@]1(C)CCCC(C)(C)C1=CC3=O 13300205 DHDRCZWDHAZLEI-CFMSYZGJSA-N 328.408 4.012 30 1 EIEF biogenic N#CC[C@@H]1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1 13491891 LDLSIQAJNCKDBV-HXUWFJFHSA-N 332.447 4.033 30 1 EIEF C#Cc1ccc2c(c1)CC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587526217 RTRMOKYAERKEBY-QHCPKHFHSA-N 328.411 4.354 30 1 EIEF N#CCCn1cccc1[C@@H]1NCCc2cccc(-c3ccccc3)c21 962668837 YEZNCEVIFAAOEW-QFIPXVFZSA-N 327.431 4.304 30 1 EIEF N#Cc1cccc2c1[C@]1(CC2)c2ccsc2CCN1Cc1ccco1 962704176 JEDWWIMULJCOMQ-NRFANRHFSA-N 346.455 4.461 30 1 EIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@]1(O)C(=O)C=C(C)C1=O 2356795126 IIOSVAZNNYCZFM-HDIOYNLWSA-N 330.468 4.005 30 1 EIEF C=CC[C@](Nc1ccc(OC)cc1)(C(=O)OCC)c1ccccc1 8689899 VIOABOFKIWDETI-HXUWFJFHSA-N 325.408 4.142 30 1 EIEF Cc1cc(SC/C=C/C#Cc2ccccc2)ccc1OCC(=O)O 28823277 JDVKTADOFMWPNZ-XVNBXDOJSA-N 338.428 4.158 30 1 EIEF O=C(C[n+]1ccc(Cl)c2ccc(Cl)cc21)c1ccc(F)cc1 36381175 NRZRIBMHVBREJR-UHFFFAOYSA-N 335.185 4.456 30 1 EIEF C=CC[C@]12O[C@]3(OC)C[C@H]1[C@H](C)[C@H](c1ccccc1)[C@@H]2[C@@]3(O)CC=C 169314046 GKPNUFZIPLSBQN-CCIBANHTSA-N 340.463 4.051 30 1 EIEF C=CCN1CC[C@@]2(CCCc3ccccc3)c3cc(O)ccc3O[C@H]2C1 299857596 FOTIPSDEAZIQOX-GOTSBHOMSA-N 349.474 4.306 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CS)(C(C)(C)C)N1 587841268 AGBPXFLWMLQTIQ-RFAUZJTJSA-N 346.309 4.294 30 1 EIEF CC[C@]1([C@H](C)S)N[C@@H](C)Cc2ccc(F)c(Br)c21 587844920 PKZJIADUVVRURW-UINNMSKDSA-N 332.282 4.046 30 1 EIEF COC(=O)c1cc(CC#Cc2cc(Cl)ccc2OC)ccc1Cl 587898512 LVSGFTGINDJKIG-UHFFFAOYSA-N 349.213 4.383 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1N1CCCC1=O 587916764 RELXPKJNWUBKJX-UHFFFAOYSA-N 343.785 4.014 30 1 EIEF CC[C@@H](C)n1ccnc1/C=C/C(=O)/C=C/c1ccc(OC)c(OC)c1 1857763639 PGZKOLGWPIDJFU-XNIOXJPXSA-N 340.423 4.167 30 1 EIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=CC(=O)C=C(NC)C1=O 2356503895 XPUIUJFWMLQCPG-LDQIIQMXSA-N 341.495 4.357 30 1 EIEF C#CCCCO[C@@H]1Cc2c1nc1cccc3c1c2-c1ccccc1C3=O 587107813 WIIRIDAIZFCPOS-LJQANCHMSA-N 339.394 4.473 30 1 EIEF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(C#N)cc1F)CC2=O 587465645 GMQJQBOOOBZPJT-HXUWFJFHSA-N 339.366 4.236 30 1 EIEF CC(C)(C)OC(=O)N1CCC[C@H](c2[nH]c3cccc(F)c3c2C#N)C1 587636865 MSUCDCOGHOYBEG-LBPRGKRZSA-N 343.402 4.293 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C)c(N2CCCC2=O)c1 587903310 CEVFAXQZKWQJLP-UHFFFAOYSA-N 339.822 4.184 30 1 EIEF CCOC(=O)/C=C/c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904707 UVKFFOBRQGLTBE-XYOKQWHBSA-N 340.806 4.325 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cn(C(=O)OC(C)(C)C)nc1C 587908826 DETFXQHFMMERDR-UHFFFAOYSA-N 346.814 4.037 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc2nccnc12 587911583 LFRLAUNHLKKKEI-UHFFFAOYSA-N 329.186 4.345 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)c2nc(Cl)ncc2c1 587917420 ISPNWZHXENGYPS-UHFFFAOYSA-N 347.176 4.484 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccsc1C(=O)/C=C/N(C)C 587918804 JRBHZTSIDYUNNG-CSKARUKUSA-N 345.851 4.068 30 1 EIEF CCCCCCCCCCCC=CC[C@@H](COC[C@@H](O)CO)OC 2356458891 VFDINTHTYMZZND-PMACEKPBSA-N 344.536 4.238 30 1 EIEF CC(C)N(C(NCc1ccc(Cl)cc1)=[N+](C)C)C1CCCCC1 28972824 XJJYCCQIXOJVOA-UHFFFAOYSA-O 336.931 4.101 30 1 EIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(F)c1 103532395 IPVWALJLDMGJDI-FDCFBWIESA-N 343.398 4.443 30 1 EIEF CCc1nccc(-c2cc(C)nc(C)c2)c1C#Cc1ccc(N)nc1C 202387795 ABNIDWHBBSGUDX-UHFFFAOYSA-N 342.446 4.008 30 1 EIEF N#Cc1nc(Cl)cc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c12 587097520 KGTBFLGEVQXXBD-UHFFFAOYSA-N 340.667 4.308 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](CCC#CC2CC2)N1 587817954 FTGAJHXLCLQCDD-PIGZYNQJSA-N 336.248 4.357 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cnc(S)[nH]2)cc1 587919238 VYLBWXAFUXCWJB-UHFFFAOYSA-N 340.835 4.427 30 1 EIEF CCCCCCCC=CC(=O)N1C(=O)C(C(C)=O)=C(O)[C@H]1CC(C)C 2356507760 GNGSBVNLHSNSDF-MRXNPFEDSA-N 349.471 4.088 30 1 EIEF CC(=O)O/N=C1\CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 49066733 QOFGKYLMNXRCEF-UQENRJRCSA-N 345.483 4.229 30 1 EIEF CC(C)N1CC[C@H](O/N=C/c2ccccc2OCc2ccccc2)C1 95585906 WLCZAKUPMWLZBP-ISXGRJCASA-N 338.451 4.099 30 1 EIEF N#Cc1ccccc1SCc1nc2cc(Cl)c(Cl)nc2[nH]1 586965472 YFAFQZLUCDEUOS-UHFFFAOYSA-N 335.219 4.429 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCCC#N)N1 587736013 YBRNYCFMFQUNJW-MEBBXXQBSA-N 325.225 4.031 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCCC#N)N1 587736290 ZUMGVEBYHNHGSH-MEBBXXQBSA-N 325.225 4.031 30 1 EIEF CCC=C[C@H](CC[C@@H](CCCCC)C1=C(O)C(=O)C=CC1=O)OC 2356347958 TYEYBRGUMMKRGI-HZPDHXFCSA-N 334.456 4.464 30 1 EIEF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@H](O)CC3 2356399406 UUDIIQRXVMOKRV-VZRKHXGSSA-N 330.468 4.472 30 1 EIEF C=C(C)[C@@H]1CCC(=C)[C@@H](Cc2occc2CO)[C@]1(C)CCC(=O)O 2356409659 OOHQVMRGBAAJIU-SQGPQFPESA-N 332.440 4.344 30 1 EIEF C=C(C)[C@H]1CCC(C)=CCC[C@@]23O[C@H]2Cc2cc(O)cc1c2OC3=O 2356623089 AWOVISOYRCXMSL-PLMTUMEDSA-N 340.419 4.171 30 1 EIEF O=C1CCCC2=C1[C@H](c1cc([N+](=O)[O-])cs1)C1=C(O)CCCC1=N2 26658744 WXRBQGWFUMAQKC-QGZVFWFLSA-N 344.392 4.198 30 1 EIEF CCCCCCCC/C=C\C/C=C\CCOC(=O)COCCO 43352738 UMTJYKIOBUOXSR-UTJQPWESSA-N 326.477 4.182 30 1 EIEF CCCc1c(O)ccc2c1O[C@H](c1c(F)cc(C#N)cc1F)CC2=O 587464850 BKBXHTGAICSBOA-KRWDZBQOSA-N 343.329 4.201 30 1 EIEF Cc1cc([C@@]2(C=O)CC(=O)c3ccc4c(c3O2)CCCC4)ccc1F 587509125 XFLFPWYDCOEOEP-NRFANRHFSA-N 338.378 4.073 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c[nH]c2ccc([N+](=O)[O-])cc12 587911109 IQXSRTSBFXGRRG-UHFFFAOYSA-N 326.739 4.138 30 1 EIEF COc1ccccc1/C=N/CCNc1ccnc2cc(Cl)ccc12 1772605621 RTKVTHPUCIVYSO-FYJGNVAPSA-N 339.826 4.428 30 1 EIEF CCCCCCCCNCCS(=O)(=O)NCCCCCCCC 72138184 DCRCHKPVLDARGM-UHFFFAOYSA-N 348.597 4.216 30 3 EIEF C#C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13671389 BTFYOTXZQOCKIO-YHZACBHTSA-N 330.512 4.000 30 1 EIEF CCCCCCCCc1ccc(NC(=O)[C@@H](N)CCCCO)cc1 49679734 UKLIXHBQCDTKPU-IBGZPJMESA-N 334.504 4.018 30 1 EIEF in-vivo N#Cc1cc(C(F)(F)F)c2[nH]c3c(c2c1)CCC[C@@]3(O)C(F)(F)F 118721196 UDUFALSRKCWTRJ-ZDUSSCGKSA-N 348.246 4.145 30 1 EIEF Fc1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1 586909645 HOAOVVPZCRLYGU-HXUWFJFHSA-N 344.430 4.352 30 1 EIEF N/C(=N\c1nc(-c2cc3ccccc3[nH]2)cs1)NCc1ccccc1 13648123 ZPFDTTGBHZESRW-UHFFFAOYSA-N 347.447 4.027 30 1 EIEF CC(C)/N=C1\S/C(=C\c2ccc(O)cc2)C(=O)N1c1ccccc1 49112798 LMSUJOZIAQAIJF-QTBWCZOLSA-N 338.432 4.278 30 1 EIEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@H](C=O)[C@@H](CC[C@H]12)C3 103110037 RIMFXDHZLWJSOU-WEEZVYGMSA-N 332.484 4.387 30 1 EIEF CCCCOc1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cc1 113411737 KUAYLORBVAEMLZ-SFHVURJKSA-N 349.474 4.332 30 1 EIEF C=C(C)[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C\SC)[C@@H]2C 136787981 OHANKWLYFDFHOJ-OXRZYUPZSA-N 334.481 4.303 30 1 EIEF CC(C)CCn1ccnc1/C=C/C(=O)/C=C/C=C/c1nccs1 1772615711 TYVCLDBMJZLRIP-NKYSMPERSA-N 327.453 4.238 30 1 EIEF CC(=O)NC(CCCC#C/C=C/Cl)CCCC#C/C=C/Cl 13451652 BKSORQIXSBADRL-WFYKWJGLSA-N 326.267 4.344 30 1 EIEF C[C@@H](N)C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1 53151250 XVFLFMHZTBIKTC-CQSZACIVSA-N 336.416 4.426 30 1 EIEF C=C(CO[C@@H]1C=C[C@@H](c2ccccc2)O[C@@H]1COC)c1ccccc1 169354949 UARLSMFJXIBYEQ-BHDDXSALSA-N 336.431 4.428 30 1 EIEF N#Cc1c(-c2cccc(C(F)(F)F)c2)[nH]c2c(C(=O)O)cccc12 587637031 ABFDAANCCKMEGM-UHFFFAOYSA-N 330.265 4.424 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(N)ccc1C(F)(F)F 587913848 KURVXSVXJGYVCI-UHFFFAOYSA-N 325.717 4.349 30 1 EIEF Cc1ccc(C(=O)/C=C\c2nc3cc(C(F)(F)F)ncc3[nH]2)cc1 587965430 LWGKLXFIXRAWOI-SREVYHEPSA-N 331.297 4.181 30 1 EIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccncc1 963191600 HCDFJGRTDXVRFZ-VXKWHMMOSA-N 325.415 4.294 30 1 EIEF C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2O[C@@]21C 2356413420 BMQVRTTYQCVBPT-OGFPXCSUSA-N 330.424 4.258 30 1 EIEF C[C@@H]1CC(=O)C2=C(C1)Oc1ccccc1[C@@H]2C1=C(O)C[C@@H](C)CC1=O 169370511 GQTMLZPUUQYDFV-HNYWDRBLSA-N 338.403 4.227 30 1 EIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cccc(Br)c2[nH]1 587190598 KHHAEMHJEXLINA-SNVBAGLBSA-N 342.196 4.337 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C)c2[nH]c(C(=O)O)cc2c1 587907368 KPVUFXYGSCOBGU-UHFFFAOYSA-N 339.778 4.236 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2nn(C)c(Cl)c2c1 587908670 GDLAVARECQALRO-UHFFFAOYSA-N 331.202 4.289 30 1 EIEF C[C@@]1(c2ccc(C#N)cc2F)NCCc2c(Cl)cc(Cl)cc21 963127092 ZBICADYCSVNWGD-KRWDZBQOSA-N 335.209 4.413 30 1 EIEF CCCC[C@H](CC)CC(=O)C=C(C)C[C@@H](CC)[C@@H](O)CC(=O)OC 2356475875 SZCLBXFHUKXOSA-SCTDSRPQSA-N 340.504 4.449 30 1 EIEF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1Cc1cn(CCC#N)nc12 28524920 DNLVYIGJMAWARZ-XWUOBKMESA-N 347.462 4.072 30 1 EIEF Cc1ccc(/C(=N/O)N2CCCCC2)c(Oc2ccc(Cl)cc2)n1 72186284 NLTKWVQZQMQKKU-FXBPSFAMSA-N 345.830 4.457 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(\C(=O)O)CC/C=C(\C)CC[C@@H]12 101161262 SORYERHBQFTRIK-DPDAOPBGSA-N 330.424 4.342 30 1 EIEF CN1[C@@H]2CC[C@@H]1/C(=C\c1ccsc1)C(=O)/C2=C\c1ccsc1 101257880 WYVMFRBWOTYIDF-OZPLOLONSA-N 327.474 4.322 30 1 EIEF CC(C)=C[C@@H](O)C(=O)/C(C)=C/CC/C(C)=C/Cc1cc(O)ccc1O 140592162 RLXJEEFFCLVVPH-CKDJIIMFSA-N 344.451 4.209 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C2(C(=O)O)CCC2)cc1 587906047 PVAMINNYEYTUNP-UHFFFAOYSA-N 340.806 4.255 30 1 EIEF COc1cc(/C=C2\CC/C(=C\c3c[nH]c4ncccc34)C2=O)ccc1O 653762865 XDZGXSDTXMOANR-YFVJMOTDSA-N 346.386 4.107 30 1 EIEF C[C@@H]1[C@@H]2CC[C@H]3[C@@H]4C(=NO)C=C5C=CCC[C@]5(C)[C@H]4CC[C@@]32CN1C 2356435109 RMQJIPPPSVTITL-JKYGVMPDSA-N 340.511 4.486 30 1 EIEF CCCCCCNc1nc(C#N)nc2c1ncn2CC1CCCCC1 14977766 NUYBDXDVNLSODU-UHFFFAOYSA-N 340.475 4.270 30 1 EIEF CC[C@]12CCC(=O)C(C)=C1c1ccc3[nH]nc(Br)c3c1C2 34633800 FCVQDTUGTAOWJA-QGZVFWFLSA-N 345.240 4.414 30 1 EIEF CCCC[C@H](O)/C=C/C1=C(C/C=C\CCCCC(=O)OC)C(=O)CC1 238783780 JZENKFOOZRVMIU-XMJPHJJOSA-N 348.483 4.433 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc(Cl)s1)O2 587408632 CLHAUJVHEKSSTD-INIZCTEOSA-N 332.812 4.067 30 1 EIEF N#Cc1ccc(F)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1F 587503240 GEFPTLROQRYRDQ-QGZVFWFLSA-N 339.341 4.422 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2ncc([N+](=O)[O-])cc2c1 587908669 GCXFCFXDQUQUDQ-UHFFFAOYSA-N 338.750 4.205 30 1 EIEF CCCCCCCN(CCCCCCC)C(=O)[C@@H](N)CCCCN 1857537996 OXQIHHPVFTVNNP-IBGZPJMESA-N 341.584 4.212 30 1 EIEF CC(=O)C1=CN(CC/C=C/c2ccccc2)C(=O)N[C@H]1c1ccccc1 38142383 MPUAJQPPKHICFL-HSRJRILOSA-N 346.430 4.329 30 1 EIEF COc1ccc(/C=C2\S/C(=N\c3ccc(F)cc3)N(C)C2=O)cc1 214068063 KWZQIOKTOJXRGL-JTHVCAJSSA-N 342.395 4.068 30 1 EIEF COc1ccc2c(=NN=Cc3cccc(Cl)c3)cc(C)[nH]c2c1 253895992 ZNAJVYQFRUPEQC-UHFFFAOYSA-N 325.799 4.073 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(OC(C)C)cc(C(=O)O)c1 587904805 XYAPUDZFXLYFIZ-UHFFFAOYSA-N 344.794 4.234 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)C(F)(F)F)o1 587912542 KAUBMBBVRLXDBF-UHFFFAOYSA-N 328.673 4.086 30 1 EIEF CC1CCC2(CC1)S/C(=N/Cc1ccc(O)c(F)c1)NC2(C)C 1772641348 URGSNTKADVWTHV-UHFFFAOYSA-N 336.476 4.451 30 1 EIEF COCC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356389611 ANBNZGCOSNPFBV-RVEDGADZSA-N 344.495 4.350 30 1 EIEF COc1cc2[nH]c(C(=O)/C=C/c3ccccc3)cc2c(OC)c1OC 66098300 KCLCOPHLSHDAOJ-MDZDMXLPSA-N 337.375 4.090 30 1 EIEF Cc1ccc(C)c(/N=C2\C(Cl)=C(O)O[C@@H]2OC(=O)c2ccco2)c1 101838153 MTXDMJWGLOZJGH-WFVLPUPGSA-N 347.754 4.148 30 1 EIEF CCCCCCC[C@H]1C=CC(C)=C[C@H]2C(=O)[C@]1(O)C=C1C[C@H](O)C[C@@H]12 105579119 VOPMFXTYHLQMQJ-UERWRGBPSA-N 344.495 4.107 30 1 EIEF N#Cc1ccccc1SCc1nc2c(Cl)cnc(Cl)c2[nH]1 586965155 SDGBSPAYAPCAGK-UHFFFAOYSA-N 335.219 4.429 30 1 EIEF N#Cc1cc(Br)c2[nH]c(/C=C/c3ccsc3)nc2c1 587024708 AULXNHYAWJXEAO-OWOJBTEDSA-N 330.210 4.429 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)nc1C(F)(F)F 587914286 AAJDZJKCNSPPLI-UHFFFAOYSA-N 347.123 4.211 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccnn1-c1ccc(F)cc1 587917051 YPAFPLGAPMGRJH-UHFFFAOYSA-N 326.758 4.073 30 1 EIEF C=C[C@H]1CN2CC[C@H]1C[C@H]2CNCc1ccc(-c2ccccc2)cc1 2356305921 STUTUMDQAUILGA-VJBMBRPKSA-N 332.491 4.340 30 1 EIEF COc1ccc(OC)c(C=CC(=O)c2cc(Cl)c(C)cc2O)c1 2356709163 QLENLAFIMABLCC-UHFFFAOYSA-N 332.783 4.267 30 1 EIEF N=C(N)N/N=C/c1c2ccccc2c(Cl)c2cc(Cl)ccc12 45194139 KNLZKTLZCDWMFL-ODCIPOBUSA-N 331.206 4.117 30 1 EIEF COc1ccc2/c(=N\N=C/c3ccccc3Cl)cc(C)[nH]c2c1 48308799 YVZXSJSSEQFIPB-JAIQZWGSSA-N 325.799 4.073 30 1 EIEF Cc1ccc(/N=C2\C(Cl)=C(O)O[C@H]2OC(=O)c2ccco2)c(C)c1 101868159 SPKAIRDLEUTHHM-GMYFBSLISA-N 347.754 4.148 30 1 EIEF CC1=NC(C)=C(C(=O)OC(C)(C)C)[C@H](c2ccc(F)cc2)[C@H]1C#N 169724004 ORSRILAOERIICK-DOTOQJQBSA-N 328.387 4.139 30 1 EIEF COC(=O)C1=C(C(C)C)N=C(C)[C@H](C#N)[C@H]1c1ccccc1Cl 169724032 GGNCDUMHXVDIIT-DZGCQCFKSA-N 330.815 4.121 30 1 EIEF C=CCn1cccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587752142 BYJWRJMMFQJDAR-PIGZYNQJSA-N 349.247 4.199 30 1 EIEF COc1ccccc1-c1c(C#N)c(=O)oc2c1ccc1ccccc12 1857583795 MHRJSFUGUCJAKL-UHFFFAOYSA-N 327.339 4.493 30 1 EIEF O=C1C=CC=C/C1=N\Nc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 100550301 LKBOHGZGIVQMIY-JJIBRWJFSA-N 340.386 4.207 30 3 EIEF Cc1ccc2[nH]c(=O)c3sc4cc(/C(N)=N\C(C)C)ccc4c3c2c1 28474328 YGAQKGCUQOJKFP-UHFFFAOYSA-N 349.459 4.318 30 1 EIEF Cc1cccc(C)c1N/N=C1/C(=O)c2cc(Cl)ccc2N=C1O 96910584 OHHGQZORNRBHFZ-QNGOZBTKSA-N 327.771 4.209 30 1 EIEF C/C(=N\O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 153150091 YKHJTCURCFKNBU-AKKMXDCESA-N 345.483 4.100 30 1 EIEF Cc1cc(/N=N/Cc2ccc(C#N)cc2)c2cc3c(cc2n1)OCO3 169727994 CTSKMSPOYULDLC-XTQSDGFTSA-N 330.347 4.428 30 1 EIEF CCCc1c(O)ccc2c1O[C@]1(CCc3ccc(C#N)cc31)CC2=O 587470675 WBIYFRSZLMJVHO-OAQYLSRUSA-N 333.387 4.023 30 1 EIEF COC(=O)C=C(C)CC[C@@H]1[C@H](C=O)CC[C@@H]2C(C)(C)C(=O)CC[C@]21C 2356441073 DACGUBQMNPEIQM-WCLQXYBISA-N 348.483 4.123 30 1 EIEF COC(=O)C(C)=C1CCC(C)=CCC[C@@]2(C)O[C@@H]2CCC(C)=CC1=O 2356802137 RWTISGNHVIHKLK-TZIWHRDSSA-N 346.467 4.449 30 1 EIEF Cc1ccc(-c2ccc(C#C[C@H](O)COC(=O)CC(C)C)s2)s1 14590530 LCZVNCUYRRCVRZ-AWEZNQCLSA-N 348.489 4.087 30 1 EIEF biogenic CCOc1cc2ncnc(Nc3cccc(C#N)c3)c2cc1OCC 26189586 DCEONHCODXDXDK-UHFFFAOYSA-N 334.379 4.042 30 1 EIEF N#Cc1cc(Cl)c2[nH]c(-c3csc([C@H]4CCCO4)n3)nc2c1 587015827 CCJBGIGANTVQAJ-GFCCVEGCSA-N 330.800 4.063 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(N)ccc1OCC(C)C 587901499 FUZPGANMNAGINY-UHFFFAOYSA-N 329.827 4.365 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](N)C(F)(F)F)cc1 587913121 XHWKRAIFBNEJPD-MRXNPFEDSA-N 339.744 4.311 30 1 EIEF C=C[C@]1(C)CC[C@]2(O1)[C@H](C)C(=O)C[C@H]1[C@]2(C)CCC[C@@]1(C)C(=O)OC 2356686219 XMRLCBFWUCMSNW-IVQSKFRDSA-N 348.483 4.075 30 1 EIEF CC=C(C)[C@@H]1[C@](C)(c2oc(OC)c(C)c(=O)c2C)C=C(C)[C@H]2O[C@@]21C 2356786783 BBQJZYQZWWTAIY-DEPWHIHDSA-N 344.451 4.223 30 1 EIEF COc1cccc(/C=C2\CC[C@](CCN(C)C)(C3=CCCC3)C2=O)c1 17198862 CUBWKNRVTLUZBR-LXKWBGADSA-N 339.479 4.490 30 1 EIEF Cc1nc2c(OCc3ccc(C(F)(F)F)cc3)cccn2c1CC#N 27989416 MOUCKZGHEJLOKB-UHFFFAOYSA-N 345.324 4.307 30 1 EIEF N#Cc1cccc2c1C=Cc1ncc(-c3cccc(F)c3)cc1[C@@H]2O 38541494 UWMDULWMOVARAR-OAQYLSRUSA-N 328.346 4.325 30 1 EIEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCC1=CCOC1=O 38822826 WTKBZJAWPZXKJU-DGQTTZFYSA-N 346.467 4.202 30 1 EIEF C[C@H]1C[C@@H](C)CN(/C(=N\O)c2ccnc(Oc3cccc(F)c3)c2)C1 72181263 KDFJKOSVXJFKAY-BBYQIBFCSA-N 343.402 4.127 30 1 EIEF O=C(O)c1cccc(/N=C2\C(=O)c3ccccc3-c3ccccc32)c1 103194050 HBIYALDQOLEBCK-QOCHGBHMSA-N 327.339 4.369 30 1 EIEF N#C[C@@H]1c2ccccc2C(=N)C(C#N)(C#N)[C@@H]1c1ccc(Cl)cc1 169296160 FVSFCKJVZJBUBU-IAGOWNOFSA-N 330.778 4.146 30 1 EIEF C[C@H](C#N)c1cccc(-c2nc3ccc(Br)nc3[nH]2)c1 587187173 DFJXYVLVLSCCGO-SECBINFHSA-N 327.185 4.014 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)COC(C)(C)O2 587909498 XZWZVYJAMFNZHI-UHFFFAOYSA-N 328.795 4.394 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc2ccc(C(C)=O)cc2c1 587910357 WXRBCCZOXJJCEK-UHFFFAOYSA-N 335.790 4.499 30 1 EIEF CC(C)=CCc1cc(C(=O)C=C(O)c2ccc(O)cc2)c(O)cc1O 2356552212 IXMVCKVQOAGJGJ-UHFFFAOYSA-N 340.375 4.094 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)CCCN2 587909062 OUVYSHUZUCOZGN-UHFFFAOYSA-N 325.795 4.137 30 1 EIEF C=C(C)[C@@H]1C[C@]23[C@H](O1)O[C@H]2[C@@](C)(Cl)C=C(Br)C3(C)C 2356672244 BGXXYVUFQBVGSR-AMFXNCCOSA-N 347.680 4.379 30 1 EIEF CCCCC[C@@]1(C)NN=C2N=CC=CN2C1=Nc1c(C)cccc1C 263590330 OSXQITHVBVHUEY-HXUWFJFHSA-N 337.471 4.447 30 3 EIEF CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC#CCCCN)cc1OC2(C)C 13557673 FOTUIMIDQCPQEW-QZTJIDSGSA-N 339.479 4.288 30 1 EIEF C=C(CN1CCCCC1)C(=O)c1ccc(OCc2ccccc2)cc1 13741921 HPILIWSVVOWOSP-UHFFFAOYSA-N 335.447 4.490 30 1 EIEF COc1cccc(SC2=C(Cl)C(=O)c3ccccc3C2=O)c1 40913899 MGBKCWLABNBRFR-UHFFFAOYSA-N 330.792 4.317 30 1 EIEF CCCCCC/C=C\CCC[C@H](CC[C@H](C(=O)O)[C@H](C)O)CNC 85506066 GVIOMEAINPFIEI-ACBYSDGPSA-N 341.536 4.381 30 1 EIEF biogenic,in-vitro CCCC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 103171091 ZIZRSVHTMRKGGZ-NGRIMYGSSA-N 343.511 4.271 30 1 EIEF CCc1nc(N)nc(N)c1C#C[C@H](C)c1ccc(-c2ccccc2)cc1 169308649 FVPBFFSSCFYKLN-HNNXBMFYSA-N 342.446 4.026 30 1 EIEF CC[C@H](C)CC(=O)OC[C@H]1O[C@@H]1c1ccc(OC(=O)CC(C)C)cc1 238744943 PLUGOYLSSIJTBX-JNAXZKDPSA-N 348.439 4.057 30 1 EIEF C[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]21CCC(=O)O1 253648100 VXBSHFZGQNCCIY-PTZNXWFZSA-N 342.479 4.450 30 1 EIEF C[C@H](C#N)c1cccc(-c2nc3c(F)cnc(Br)c3[nH]2)c1 587187722 KDTMJGMSDSKTRX-MRVPVSSYSA-N 345.175 4.154 30 1 EIEF C=CC[C@@](C)(N)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587257593 HHPIPAAKRJPLSA-GFCCVEGCSA-N 348.166 4.094 30 1 EIEF CCCc1c(O)ccc2c1O[C@]1(CCc3c(C#N)cccc31)CC2=O 587471119 ZPAOAWFOSBWKOU-OAQYLSRUSA-N 333.387 4.023 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS)(C(C)(C)C)N1 587842183 DLBXZDZJQBIEFW-RFAUZJTJSA-N 346.309 4.294 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@@H]([C@H](C)N=O)CO2 587908611 COIABYSQFIUCOQ-YVEFUNNKSA-N 341.794 4.379 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc2c1OCCCC2=O 587911604 WVMMDKPUJYXANK-UHFFFAOYSA-N 326.779 4.104 30 1 EIEF CC=C(C)[C@@H]1[C@](C)(c2oc(OC)c(C)c(=O)c2C)C=C(C)[C@@H]2O[C@@]21C 2356786785 BBQJZYQZWWTAIY-HRQSHJORSA-N 344.451 4.223 30 1 EIEF C#CCOc1cc(-n2nc3c(c2Cl)CCCC3)c(F)cc1Cl 39626965 SKHORAKBOXLMHT-UHFFFAOYSA-N 339.197 4.209 30 1 EIEF COc1cc(-c2nc(C)nc3[nH]cc(C#N)c23)c(Cl)cc1Cl 66167054 XQAFNWQVIXKAPE-UHFFFAOYSA-N 333.178 4.120 30 1 EIEF in-vitro C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O 95098780 WTKBZJAWPZXKJU-JYWFKMLOSA-N 346.467 4.202 30 1 EIEF biogenic,in-vitro C=C1[C@@H](C(=O)OC)CC[C@]2(C)c3ccc(C(C)C)c(O)c3CC[C@@H]12 238755622 KQXBCLPCINRICY-WJPUGNRLSA-N 328.452 4.475 30 1 EIEF N#C[C@H]1CC(F)(F)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587508169 SMHXMZFFNITRLF-ACJLOTCBSA-N 331.362 4.228 30 1 EIEF C=CCc1cc2c(c3c1O[C@@H](c1ccc(O)c(OC)c1)[C@H]3C)OCO2 13340053 NTHOSUNVVUWMGQ-BBATYDOGSA-N 340.375 4.095 30 1 EIEF biogenic Cc1cccc(Nc2nc(-c3ccncc3C#CCCCO)cs2)c1 72113365 FIDQQRVLBCSKBF-UHFFFAOYSA-N 349.459 4.381 30 1 EIEF C=CCCCCC[C@]1(c2cccc(Cl)c2)NC(=O)N(CC=C)C1=O 84690492 RBOUUQKFYLWGGB-LJQANCHMSA-N 346.858 4.410 30 1 EIEF CCCC1=C(C(=O)OC)[C@@H](c2ccccc2Cl)[C@H](C#N)C(C)=N1 169724027 MQIWXSYBYIIVPE-CJNGLKHVSA-N 330.815 4.265 30 1 EIEF CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cccc(C#N)c3[nH]2)c1 587052108 ZJKAPKTZPGOQAF-UHFFFAOYSA-N 338.798 4.349 30 1 EIEF COC(=O)C(C)(C)c1ccccc1C#Cc1cc(Cl)ccc1OC 587901509 GFGNGCRQSHYJDT-UHFFFAOYSA-N 342.822 4.199 30 1 EIEF C#CCCC[C@@H]1CCC(=O)C[C@@]12c1c(F)cccc1C[C@@H]1CCCN12 963099887 KBJQNJZYHAHFPM-FGSXEWAUSA-N 339.454 4.214 30 1 EIEF C=C[C@]1(C)CCC2=C(C1)[C@H](O)C[C@H]1[C@]2(C)CCC[C@@]1(C)C(=O)OC 2356435824 PYHBJCJOQMKMQF-CXUGJCBMSA-N 332.484 4.410 30 1 EIEF O=C1Nc2ccc(F)cc2[C@](C#Cc2cccs2)(C(F)(F)F)O1 6567157 NTMAMBCLBXQPJC-CQSZACIVSA-N 341.285 4.259 30 1 EIEF CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@@H]1C1CCCCCCC1 34029372 BKQDNXBGUIWZEK-LJQANCHMSA-N 341.451 4.472 30 1 EIEF CO/N=C(\c1ccon1)c1ccccc1COc1ccccc1Cl 103294465 JNUXYRGFZBJKNA-UZYVYHOESA-N 342.782 4.306 30 1 EIEF Cc1cc(Cl)ccc1C#Cc1nc2cc3c(cc2[nH]1)OCCCO3 587067264 QQTYJPLJZRVEBQ-UHFFFAOYSA-N 338.794 4.086 30 1 EIEF N#Cc1cccc2[nH]c(-c3ccc(C(=O)Nc4ccccc4)cc3)nc12 587244983 UFPRLTXCBCBODH-UHFFFAOYSA-N 338.370 4.354 30 1 EIEF C#C[C@@H]1CCC[C@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587818093 PQOVBCQRVNQBMA-PSTGCABASA-N 336.248 4.141 30 1 EIEF CC[C@]1(Cc2nc3ccc(C#N)cc3[nH]2)CC(=O)c2ccccc2C1 587959464 FCDZGPVZSRBLTO-OAQYLSRUSA-N 329.403 4.203 30 1 EIEF Cc1ccc(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2)s1 1241840 KBHZLHISQAMIOX-PXNMLYILSA-N 334.857 4.139 30 1 EIEF CCCCCCC/C=C/C(=O)CCCCCCCC(=O)NCCO 66078437 XHEKMEZHZDKSMZ-SDNWHVSQSA-N 339.520 4.311 30 1 EIEF O=CCCc1c(C2CC2)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586992792 ZRECNWXVOFSBTC-UHFFFAOYSA-N 343.382 4.161 30 1 EIEF CCOC(=O)c1cccc(F)c1C#Cc1cc(Cl)ccc1OC 587915362 MKGVSQPDBJTOKE-UHFFFAOYSA-N 332.758 4.064 30 1 EIEF N#Cc1ccc(-c2csc(/C(=C/c3ccccc3O)C(=O)O)n2)cc1 587921727 VPLZVYPDMPLRJE-DHDCSXOGSA-N 348.383 4.013 30 1 EIEF CCCCCCC=CCCC[C@H](CC[C@@H](C(=O)O)[C@H](C)O)CNC 2356359252 GVIOMEAINPFIEI-IPMKNSEASA-N 341.536 4.381 30 1 EIEF CCCCC[C@H](O)C=C[C@@H]1O[C@H]1CC=CCC=CCCCC(=O)O 2356446351 GELFSVXLSDZDHE-FHWLQOOXSA-N 336.472 4.399 30 1 EIEF C=C1[C@H]2COC(=O)C(=CC)[C@H]2C(C(C)C)=C[C@H]1OC(=O)C=C(C)CC 2356514333 DGIQURYKMOLFSK-GGPKGHCWSA-N 344.451 4.142 30 1 EIEF CCCCCC#CC=CC(=O)OCC=Cc1ccc(O)c(OC)c1 2356669233 SJQLPYXKRCHKGP-UHFFFAOYSA-N 328.408 4.097 30 1 EIEF Cc1cc(F)ccc1/N=C1\CC(=O)/C(=C/c2c[nH]c3ncccc23)O1 169702613 CIUXINGXNDQWMS-PTHIOARXSA-N 335.338 4.071 30 1 EIEF CC(=O)C1=C(C)N=C2Sc3ccccc3N2[C@@H]1c1ccccc1O 473247205 BHJMUKWVLJGTKR-GOSISDBHSA-N 336.416 4.278 30 1 EIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2c(Cl)c(Cl)cnc2[nH]1 587191040 MULAVMDAAYPUPX-MRVPVSSYSA-N 333.178 4.276 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(O)cc1C(F)(F)F 587913765 GMVIOSRTRGWALY-UHFFFAOYSA-N 326.701 4.473 30 1 EIEF O=C1C=CC=C/C1=C1/C[C@H](c2ccccc2)n2c(nc3ccccc32)N1 100561345 KTPIHTDJLWAEIG-BONDDZEJSA-N 339.398 4.391 30 3 EIEF Cc1ccc2cccc(N/C(=N/c3nccs3)NC(C)(C)C)c2n1 26144052 OMZASHHCCQJEEO-UHFFFAOYSA-N 339.468 4.487 30 1 EIEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1Cc1cnn(CCC#N)c12 28528635 NSYBMIIRJOTLAW-AQCRLBJHSA-N 347.462 4.072 30 1 EIEF CCOc1ccc2/c(=N/N=C/c3cccc(Cl)c3)cc(C)[nH]c2c1 38889697 WHWKCMYPTXFJEG-CIAFOILYSA-N 339.826 4.463 30 1 EIEF CC[C@@H](C)Oc1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cc1 142368023 DUEBOTQDXIWTBC-ZWKOTPCHSA-N 349.474 4.331 30 1 EIEF O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cccc2cccnc12 167911431 YDBYSKAPFXBHFB-QHKWOANTSA-N 343.382 4.195 30 1 EIEF N#Cc1ccc2nc(-c3ccccc3OCc3cscn3)[nH]c2c1 587029646 SEYIDVAIPSHOMP-UHFFFAOYSA-N 332.388 4.137 30 1 EIEF COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C#N)c1 587509184 YJSPBIIZUPTCTI-HXUWFJFHSA-N 333.387 4.152 30 1 EIEF COC(=O)C[C@H]1CCC(=O)C1=CC(c1ccccc1)c1ccccc1 1857652470 OZSQGBPKTPXSSX-GOSISDBHSA-N 334.415 4.287 30 1 EIEF C=C(C(=O)OC)[C@@H]1CCC(C)=CCC[C@](C)(O)C=CC[C@@]2(C)O[C@H]2C1 2356522456 HRPMNAKVKOFOIM-YXYSEUPNSA-N 348.483 4.097 30 1 EIEF COC(=O)[C@]1(CCc2ccoc2)[C@H](C)CC[C@H]2C(C)=CC(=O)C[C@@]21C 95909979 YHNNDIILNMXEKJ-KYPFXXDHSA-N 344.451 4.343 30 1 EIEF biogenic,in-vitro C=C(O[C@H]1CC(=C)[C@H]2CCC(=C)[C@H]2[C@H]2OC(=O)C(=C)[C@H]12)/C(C)=C/C 238755104 BODYUABFXLXDOL-ZIMCMURQSA-N 326.436 4.492 30 1 EIEF Cc1cc(=NN=Cc2ccccc2)c2cc(C(F)(F)F)ccc2[nH]1 299807424 FSAILJBLACXIAC-UHFFFAOYSA-N 329.325 4.430 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3cccc(C#N)c3)o1)O2 587386205 ISSQXMJNHIAOJT-FQEVSTJZSA-N 344.370 4.415 30 1 EIEF N#CCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587502013 DLZTUGXJVRGUBJ-HXUWFJFHSA-N 333.387 4.174 30 1 EIEF COC(=O)c1cc(C)c(C#Cc2cc(Cl)ccc2OC)c(Cl)c1 587899776 DOIWKOMBKUEZEB-UHFFFAOYSA-N 349.213 4.497 30 1 EIEF C=CCc1cccc2nc(C3CCC(OC[C@H](C)OC)CC3)[nH]c12 587952092 LTWFJAQQJSSLNS-OOHWJJMZSA-N 328.456 4.369 30 1 EIEF Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2[C@H]1C[C@@H](O)C1 1857748325 SUVBFRRRQUCYKU-IYBDPMFKSA-N 331.419 4.075 30 1 EIEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCC[C@H]2C)c(C)c1 72185068 MLKLNBZKQPMIQJ-BWORXHKJSA-N 339.439 4.419 30 1 EIEF C=CCc1cccc2nc([C@@H](CC)Sc3nc(C)cc(O)n3)[nH]c12 586962908 JCRYREVTNJELQI-CQSZACIVSA-N 340.452 4.339 30 1 EIEF N#CCOc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587501091 BERSZKXAXYMHAE-HXUWFJFHSA-N 333.387 4.174 30 1 EIEF COc1ccccc1[C@]1(CC#N)c2c(F)cccc2C[C@@H]2CCCN21 963094120 BLEPTQDADFCUOA-HRAATJIYSA-N 336.410 4.012 30 1 EIEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C=O)[C@H]1CCc1ccoc1 15193827 UTDNDXVCPKGENL-QIJZPMMNSA-N 344.451 4.343 30 1 EIEF CC1(C)CCOc2c(C(=O)/C=C/c3ccc(C(=O)O)cc3)cccc21 27899395 ZURDYNOWTUAOPN-DHZHZOJOSA-N 336.387 4.341 30 1 EIEF CC(C)(C)c1cc2c(N/N=C/c3ccc(O)cc3)ncnc2s1 45347604 UOWDFBURDBVCEW-AWQFTUOYSA-N 326.425 4.140 30 1 EIEF CC(C)CN1C(=O)/C(=C/c2ccccn2)S/C1=N\c1ccccc1 84652029 RBBVCVVOBZHELD-WJCPARMISA-N 337.448 4.342 30 1 EIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc3ccccc3c2)cc1 113409384 MKNXQSGUSOCENW-KRWDZBQOSA-N 327.427 4.307 30 1 EIEF C=CCOc1ccc(-c2noc(-c3ccc(Cl)cc3N)n2)cc1 169337446 HGGSARROHNLVNN-UHFFFAOYSA-N 327.771 4.204 30 1 EIEF CCCCC/C=C\C[C@H](O)/C=C/[C@@H]1C(=O)C=C[C@@H]1CCCC(=O)O 169622182 QSORPTYLBPEZGL-ISASVXBDSA-N 334.456 4.056 30 1 EIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C(C)(C)CCC#N)N1 587729424 CQORNUCBFNNTMD-ZUZCIYMTSA-N 339.252 4.493 30 1 EIEF NC(=O)c1cccc2c1O/C(=C\c1ccc(-c3ccccc3)cc1)C2=O 1857554453 QLJBCQSTZYBROL-UYRXBGFRSA-N 341.366 4.069 30 1 EIEF C=C(C(=O)OC)[C@@H]1CCC(C)=CCC[C@](C)(O)C=CC[C@]2(C)O[C@@H]2C1 2356522454 HRPMNAKVKOFOIM-QCFAMHMHSA-N 348.483 4.097 30 1 EIEF C=C1CCC=C(C)CC[C@@H]2C[C@]2(C)C[C@@H]2OC(=O)C(=C)[C@@H]2C[C@@H]1O 2356687790 BFIVLCDXBCVJND-QFCZJPRCSA-N 330.468 4.328 30 1 EIEF CC1(C)COC([C@@]2(C)C(=O)C=C(c3ccccc3)c3ccccc32)=N1 1629136 VYLXWWMRTUUXCA-JOCHJYFZSA-N 331.415 4.166 30 1 EIEF CC(=O)/C(=C\c1ccccc1)Oc1ccccc1OCCCN(C)C 27876789 KBSOJZCTPRSMSL-LTGZKZEYSA-N 339.435 4.026 30 1 EIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OC(C)(C)C)cc2)cc1 169706189 MWUPLTWPWPVBRP-QGZVFWFLSA-N 349.474 4.331 30 1 EIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2c(Cl)cnc(Cl)c2[nH]1 587189430 CBLZDPTXDRGALA-MRVPVSSYSA-N 333.178 4.276 30 1 EIEF N#Cc1cc(F)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(F)c1 587509109 WESOMYFKFCOVMI-GOSISDBHSA-N 339.341 4.422 30 1 EIEF C=C1[C@@H]2CC[C@@H](C2)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587817910 NPHCQRAABUADOK-CWPVMISGSA-N 336.248 4.304 30 1 EIEF C=C(C(=O)OC)[C@@H]1CC[C@@H]2O[C@@H]2CCCC(C)=CCC[C@]2(C)O[C@@H]2C1 2356604039 OOGAYASMOXZBPC-YRIDSSQKSA-N 348.483 4.337 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(COC(=O)CC(C)C)CCC=C(C)CC[C@H]12 2356782206 DCBNPSQJFILSPX-QZTJIDSGSA-N 332.440 4.120 30 1 EIEF O=S(=O)(CC/C(O)=N/c1cccc2c1CCCC2)c1cccs1 6725146 XFMYYSOAYKEJAC-UHFFFAOYSA-N 349.477 4.079 30 1 EIEF C=C1[C@H](O)CC(=C/C=C\C/C(C)=C/[C@@H](C)CCCC(C)(C)O)C[C@H]1O 40380701 GCBOTYIYQPSXPF-FDXUBCHLSA-N 348.527 4.455 30 1 EIEF CCc1c2c(n(C)c1C)CCC/C2=N\OC(=O)Nc1ccccc1 40575903 MIJQHBLWVIYWEH-LTGZKZEYSA-N 325.412 4.185 30 1 EIEF CCO/C(O)=C1/C(CC)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1 103520595 HPWHYPXBXUMMJN-SKQREZPOSA-N 325.408 4.448 30 1 EIEF C#CCOc1ccccc1[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587481474 MQHORJAJKLMBTH-HXUWFJFHSA-N 336.387 4.063 30 1 EIEF N#C[C@H]1CC(F)(F)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587508170 SMHXMZFFNITRLF-FZKQIMNGSA-N 331.362 4.228 30 1 EIEF CCCCCC/C=C/c1ccc(CO[C@H]2C[C@H](CO)N(C)C2)cc1 1857601133 STFCFUPESVSTBX-GHRJBCJXSA-N 331.500 4.252 30 1 EIEF C=C[C@](C)(O)CC[C@]1(C)C2=C([C@H](OC)[C@H](O)[C@H]1C)C(C)(C)CCC2 2356730501 MOSBXEUBWDRPSK-WTLMAMESSA-N 336.516 4.242 30 1 EIEF C=C[C@]1(C)CC2=C(O)C(=C)[C@]34O[C@]3(CCCC4(C)C)[C@@]2(C)[C@H](O)C1 2356734780 UDLBJHXKJBZALJ-RMLALMNNSA-N 330.468 4.440 30 1 EIEF CC(=O)OC[C@]1(CCc2ccoc2)[C@H](C)CC[C@@H]2C(C)=CC(=O)C[C@H]21 69482054 RKLKUDUPLQCMJO-NMSZZDKCSA-N 344.451 4.343 30 1 EIEF biogenic,in-vitro COc1cccc(/C=C/C(=O)c2cc(Br)ccc2O)c1 84651860 DEMMRSNYZFDHBU-FNORWQNLSA-N 333.181 4.059 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc2c(CN(C)C)c[nH]c12 587911959 ZZHAXDYAOUJJCR-UHFFFAOYSA-N 338.838 4.291 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc(NC(=O)C(C)(C)C)s1 587920941 PNWKWFSUUDPUQK-UHFFFAOYSA-N 348.855 4.190 30 1 EIEF N#CC[C@@]1(c2nccs2)NCCc2cccc(-c3ccccc3)c21 962661634 AGEPCUODCBSZOI-HXUWFJFHSA-N 331.444 4.113 30 1 EIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cscn1 963199714 YPJGKISATNFIGE-VQTJNVASSA-N 331.444 4.355 30 1 EIEF CC(C)=CC/C=C(/C)[C@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)CC[C@@H]3O 1857573913 NSULPZSWSNEIAZ-BULWTMDXSA-N 330.468 4.472 30 1 EIEF COc1ccc(-c2oc3ccccc3c2C#Cc2cncn2C)cc1 36388952 VBAYVERGSIAOKB-UHFFFAOYSA-N 328.371 4.242 30 3 EIEF COC(=O)[C@H]1CO[C@H]2C/C(C)=C/CC/C(C)=C\CC[C@@]3(C)O[C@@H]3C[C@H]21 5831675 VIEFJEKSUZSOST-VJLQEZRQSA-N 348.483 4.195 30 1 EIEF N=C(N)N/N=C/c1c2ccccc2c(Cl)c2ccc(Cl)cc12 45195117 UJIFBIHDYSJUQO-ODCIPOBUSA-N 331.206 4.117 30 1 EIEF N#Cc1c(-c2ccccc2OC(F)F)[nH]c2c(C(=O)O)cccc12 587637081 BTSMFFHLBVBCGV-UHFFFAOYSA-N 328.274 4.006 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(C#N)c2)N1 587730016 FDQGXOMECFKLLH-BMLIUANNSA-N 345.215 4.083 30 1 EIEF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccccc1C#N 587863230 VNIQUNACSULNOK-UHFFFAOYSA-N 343.308 4.438 30 1 EIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(C)c1Cl 587903404 FOOBIHRHCPJPHI-UHFFFAOYSA-N 349.213 4.497 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)c(OC(F)F)c1 587914807 HQZWXCVFSQFNKE-UHFFFAOYSA-N 333.721 4.221 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(C(F)F)n[nH]c1C(F)F 587915523 WTMJOZIWGJXOFS-UHFFFAOYSA-N 332.684 4.347 30 1 EIEF Cc1c([C@@](O)(C#CC(C)(C)C)C(F)(F)F)ccc(C#N)c1Cl 653887797 GDLPVXBXOGDBGJ-HNNXBMFYSA-N 329.749 4.320 30 1 EIEF Cc1ccc(N2C(=O)C(O)=C(C(=O)C(C)C)[C@H]2C2CCCCC2)cc1 1857541250 PUKIAWNJPGVZPZ-GOSISDBHSA-N 341.451 4.328 30 1 EIEF CCCCCCCCn1cc(C(=O)O)c(=O)c2ccc(OC)cc21 1857556058 OVMNVBSANIXPEE-UHFFFAOYSA-N 331.412 4.069 30 1 EIEF O=C(Nc1ccccc1)[C@H](CSCCS)Cc1ccccc1 27647580 RFYRXGBJZARAJB-INIZCTEOSA-N 331.506 4.147 30 1 EIEF N#Cc1cccc(-c2cc(-c3ccccn3)cn(-c3ccccc3)c2=O)c1 95561702 POQXROXRTVUBHE-UHFFFAOYSA-N 349.393 4.438 30 1 EIEF CCC(=O)CC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905533 YIEWQIIDFDEBBV-UHFFFAOYSA-N 340.806 4.300 30 1 EIEF CCCCCCCCCOc1ccc(CN2CC(C(=O)O)C2)cc1 653779566 AQMRGNZDLUYITB-UHFFFAOYSA-N 333.472 4.332 30 1 EIEF CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@]34C[C@@H]5[C@H](C[C@H]32)[C@]5(C)C4)[C@@]1(C)C=O 2356381215 DJWQSERDJVSXTP-YKMFDDBMSA-N 344.495 4.386 30 1 EIEF N#Cc1cnn2c(NC3CCCC3)c(-c3cccc(Cl)c3)[nH]c12 6768570 BCJIOPLYRWSYHS-UHFFFAOYSA-N 325.803 4.209 30 1 EIEF C=CCn1c(O)c(N=NC(=O)c2ccc3c(c2)OCO3)c2ccccc21 253921135 RQXAYIIYTQCLPL-UHFFFAOYSA-N 349.346 4.186 30 1 EIEF C=CCOC(=O)Cc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587096321 CPQZUSPIJSFFNI-UHFFFAOYSA-N 343.382 4.026 30 1 EIEF Cc1c(C(C)(C)[C@H](O)C(F)(F)F)ccc(C#N)c1C(F)(F)F 653866641 RGDQOWOXOPKOJU-NSHDSACASA-N 325.252 4.086 30 1 EIEF O=C1C=C(NCc2cccc(C(F)(F)F)c2)C[C@@H](C(F)(F)F)C1 1857570583 WIJFRHVWHAGEHS-LLVKDONJSA-N 337.263 4.220 30 1 EIEF CCCCCCCCN1CC[C@@]2(C1)O[C@H](OC)Cc1ccccc12 261161005 QVOZSXPZQUDNCZ-SFTDATJTSA-N 331.500 4.493 30 1 EIEF N#Cc1ccc2c(C(=O)c3ccc(C(=O)C(F)(F)F)cc3)coc2c1 587277716 DJNNBOZYHDCKLM-UHFFFAOYSA-N 343.260 4.280 30 1 EIEF CCCc1c(O)ccc2c1O[C@]1(CCC(F)(F)C[C@@H]1C#N)CC2=O 587465309 HDKBIDOWDPIZPH-PIGZYNQJSA-N 335.350 4.008 30 1 EIEF Cc1cn2cc(CN3CCCCC3)cc2c(C#Cc2ccccc2)n1 29125713 YXGPPFVMBDTXPF-UHFFFAOYSA-N 329.447 4.028 30 1 EIEF Clc1ccc([C@@H]2CCN3C/C(=N\OCc4ccccc4)[C@H]2C3)cc1 29399787 DFQUNPJCRZACIT-DWJXUKQQSA-N 340.854 4.332 30 1 EIEF Cc1cc(C)n(C(=O)[C@H](C#N)/N=N/c2cc(Cl)cc(Cl)c2)n1 169689567 AKTJABVGIYVOEN-HVCBDAARSA-N 336.182 4.123 30 1 EIEF CCCCCCCC(=O)NCCCc1nc2ccc(F)c(F)c2[nH]1 587228622 UVVYGZSFBKSNSN-UHFFFAOYSA-N 337.414 4.250 30 1 EIEF C[C@]1(CCCC=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354114 MWCOZSKDOKRKAL-UYAOXDASSA-N 342.366 4.018 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C)ccc1/C=C\C(=O)O 587901010 UEKZKYQTAKCUHV-YFHOEESVSA-N 326.779 4.155 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)N(C)C(C)(C)CN2 587909149 RAAQATLOVQLPML-UHFFFAOYSA-N 340.854 4.389 30 1 EIEF COc1ccc2c(/C=C/C(=O)c3ccncc3)c(C(F)(F)F)[nH]c2c1 1772657085 YXUVICWIANSBLK-SNAWJCMRSA-N 346.308 4.486 30 1 EIEF COc1ccc(-c2cnc3c(C#CC(C)C)snc3c2)cc1OC 1857554815 CDCXDNNYMHWNKB-UHFFFAOYSA-N 338.432 4.383 30 1 EIEF C#C[C@]1(O)CC[C@H]2[C@H]3CCC4=Cc5oncc5C[C@@]4(C)[C@@H]3CC[C@]21C 5275849 POZRVZJJTULAOH-DZKVBSAQSA-N 337.463 4.221 30 1 EIEF N#Cc1ccccc1C#C[C@]1(C2CC2)NC(=O)Nc2ccc(Cl)cc21 6567774 FMYUTKMVQXUAHS-HXUWFJFHSA-N 347.805 4.004 30 1 EIEF CC(=O)c1ccc(NC(=O)O/N=C2\CCCc3[nH]c(C)c(C)c32)cc1 40575567 YESNPGKAJXYTHD-OQKWZONESA-N 339.395 4.123 30 1 EIEF Cc1cc(Cl)ccc1OCCCc1nc2cccc(C#N)c2[nH]1 587066075 HDSGKMFDIMGCRV-UHFFFAOYSA-N 325.799 4.408 30 1 EIEF COc1cc2c3c(c1)O[C@](C[C@H](C)C#N)(c1cccc(C)c1)[C@@H](C2)C3=O 587426565 DDJOJCQHSMREMS-VELBRHGASA-N 347.414 4.196 30 1 EIEF C=C(C)COc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587438597 HCKSRVIOOWNPKF-DYESRHJHSA-N 336.387 4.139 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(C)nn([C@H]2CCCCO2)c1C 587902742 OQKZNIZSQOLXDY-LJQANCHMSA-N 344.842 4.261 30 1 EIEF O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CCc2nc3ccccc3cc21 1857769535 CAVYLRBGYXQQGB-RVDMUPIBSA-N 330.343 4.356 30 1 EIEF CCOc1cccc(N/C(=N/Nc2ccccc2Cl)C(C)=O)c1 13473585 DCPMWCYHUDDFMN-UHFFFAOYSA-N 331.803 4.165 30 1 EIEF C[C@@]1([C@H](O)C#CC(F)(F)F)CC[C@H]2c3ccc(O)cc3CC[C@H]2C1 26388635 GCEHLIQGBSTENM-OKDNKWQNSA-N 338.369 4.155 30 1 EIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C=C/c1ccccc1 587876415 FBJQTLSAUZUIHD-WEVVVXLNSA-N 344.241 4.369 30 1 EIEF Cc1ccc(C(=O)/C=C\c2nc3cc(Cl)c(Cl)nc3[nH]2)cc1 587965546 BRHYWDVUNFQDTI-SREVYHEPSA-N 332.190 4.469 30 1 EIEF CCCCCCC[C@@H]1OC(=O)c2cc(N3N=C(C)CC3=O)ccc21 1772620107 CBLDBELOHKLSHL-KRWDZBQOSA-N 328.412 4.371 30 1 EIEF CCC=C[C@H](CC[C@H](CCCCC)C1=C(O)C(=O)C=CC1=O)OC 2356347959 TYEYBRGUMMKRGI-JKSUJKDBSA-N 334.456 4.464 30 1 EIEF C=C(C)O[C@@H]1C[C@@]2(C)OC(C)(C)[C@H]1C[C@H]1[C@H]2[C@@H](OC(C)=O)C[C@H]1C 2356771230 SKURGYLNNGVEJH-SMWHVPNLSA-N 336.472 4.087 30 1 EIEF O=C(CCCCOc1ccc(-c2cc(=S)ss2)cc1)NO 49803441 MWXCPDSTYAKZCK-UHFFFAOYSA-N 341.479 4.261 30 1 EIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)CCCC 103202739 SXZIMFKHOQLYEG-CRYUGDFTSA-N 334.456 4.032 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1c[nH]c3cc(C)ccc13)O2 587395712 GMKOIOWLNYYEHV-OAQYLSRUSA-N 345.402 4.141 30 1 EIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2C#N)N1 587736244 ZHJZLZGBUAVMBQ-BTDLBPIBSA-N 345.215 4.083 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(C)(C)S)N1 587844947 PNWGZIAVHUFECO-RFAUZJTJSA-N 346.309 4.436 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(CCCC(=O)O)c1 587904653 SWPIDZQIMSKBNL-UHFFFAOYSA-N 328.795 4.156 30 1 EIEF COC(=O)/C=C/c1ccc(F)c(C#Cc2cc(Cl)ccc2OC)c1 587916660 QXPLTXXCVIQJRY-ONNFQVAWSA-N 344.769 4.074 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)sc1nncn12 587920566 JPTFSQPBKWKBSZ-UHFFFAOYSA-N 339.807 4.006 30 1 EIEF COc1ccc(Cl)cc1C#Cc1csc(-c2csc(=N)[nH]2)c1 587921238 YBTPAJYOJJYMNV-UHFFFAOYSA-N 346.864 4.346 30 1 EIEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)(Cc2ccc(C#N)cc2)N1 962946202 KPQJVAKJMITXLV-VGSWGCGISA-N 329.447 4.422 30 1 EIEF C=CCc1cc(/C=C/C(=O)c2ccc(N(C)C)cc2)c(OC)cc1O 1857570449 KPXLLYLKKFKDCO-FMIVXFBMSA-N 337.419 4.091 30 1 EIEF CC(C)OP(=O)(OC(C)C)/C(F)=N/Nc1ccc([N+](=O)[O-])cc1 5732853 ZGEQZTHCQQNBQF-DTQAZKPQSA-N 347.283 4.290 30 1 EIEF Cc1cn(/C(=N\O)c2cccnc2Oc2ccc(C(C)C)cc2)cn1 72182171 FNJWRYPRWVKYQH-PYCFMQQDSA-N 336.395 4.186 30 1 EIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(O)c1 103543952 MTKKKZPULWLOFP-PJCCXHTNSA-N 341.407 4.010 30 1 EIEF C[n+]1ccc(C/N=N/c2nc(Cl)c(C#N)c(Cl)c2Cl)cc1 169689557 ZIHMXZLIDSZVDP-CZIZESTLSA-N 341.609 4.022 30 1 EIEF Cc1c(Br)cc2nc(-c3ccc(O)c(C#N)c3)[nH]c2c1C 587187568 GTEHDKYBSDFGOX-UHFFFAOYSA-N 342.196 4.187 30 1 EIEF COc1ccc(Cl)cc1C#Cc1nc(Cl)c(Cl)cc1N 587910574 IKLTUIKAAULPIC-UHFFFAOYSA-N 327.598 4.032 30 1 EIEF CC1(C)OB([C@@H]2CC[C@]3(C2)NCCc2cc(Cl)ccc23)OC1(C)C 963376798 ATCHBLXYCFESMM-AUUYWEPGSA-N 347.695 4.327 30 1 EIEF CC(=O)OC[C@@]1(CCc2ccoc2)[C@H]2CC(=O)C=C(C)[C@H]2CC[C@H]1C 2356650795 RKLKUDUPLQCMJO-HUJKARHJSA-N 344.451 4.343 30 1 EIEF C=C(C)[C@H]1CC=C(COc2c(F)c(O)c([N+](=O)[O-])c(F)c2F)CC1 27707803 XWKMJQGYFTUNQS-JTQLQIEISA-N 343.301 4.399 30 1 EIEF C=C(C)C1=C(O)C(=O)C2=C(CC[C@@]3(OC)C(C)(C)CCC[C@]23C)C1=O 38894353 RAMWWUZSJYSENU-NHCUHLMSSA-N 344.451 4.218 30 1 EIEF biogenic,in-vitro CCn1nc(-c2ccccc2)c(C#N)c1/C=C/c1ccccc1C(=O)O 49073256 NRCHWENPSUKJDV-OUKQBFOZSA-N 343.386 4.310 30 1 EIEF N#Cc1cc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c2cc1C#N 587060400 DYQRGVVDSNOWBV-UHFFFAOYSA-N 345.749 4.282 30 1 EIEF N#Cc1cc(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)ccc1O 587187629 HYPIXNARJCBBQZ-UHFFFAOYSA-N 337.688 4.479 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C(C)(C)CCC#N)N1 587733111 NPTRUYLIZZRFIJ-BONVTDFDSA-N 339.252 4.493 30 1 EIEF C[C@@H](CCC#N)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587735732 XPEYUNBWGIYCAW-WMFXKJRFSA-N 325.225 4.103 30 1 EIEF C#Cc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587817254 AXGLVRYOGLWNDW-BBATYDOGSA-N 344.227 4.193 30 1 EIEF C=C(C)Cn1cc(SCC/N=C2\CCCN2C)c2ccccc21 26393969 TXWCNYYMLZIVMT-FMQUCBEESA-N 327.497 4.434 30 1 EIEF CC(C)=CCC(=O)[C@H](C)CCC[C@]1(C)OC[C@]2(CC=O)CC[C@H]1O2 27884862 XWSSJHFFYIZUGV-RSPOEFSDSA-N 336.472 4.014 30 1 EIEF CCCCc1nc(Cl)c(/C=C/C(=O)c2ccc(OC)cc2)n1C 72111454 BBZPZLDDYRPNQO-VAWYXSNFSA-N 332.831 4.321 30 1 EIEF N#Cc1cc(Cl)c2[nH]c([C@@H]3Cc4cc(Cl)ccc4O3)nc2c1 587079994 JMCPWQRNUDTWDV-AWEZNQCLSA-N 330.174 4.418 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](C#N)c1ccccc1Cl)O2 587379106 SPQNIJPCHNFLLY-IFXJQAMLSA-N 340.810 4.262 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(C(=O)O)c1F 587916786 UIAKBFGQLFAMQH-UHFFFAOYSA-N 339.149 4.239 30 1 EIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@@H]1[C@@H](O)C(C)=CC2=O 2356716365 KNKNDFJJDANQJU-XUTWCVSWSA-N 344.495 4.203 30 1 EIEF C#C[C@]1(O)CC[C@H]2[C@H]3CCC4=Cc5oncc5C[C@@]4(C)[C@H]3CC[C@@]21C 5276772 POZRVZJJTULAOH-WTNOFXFJSA-N 337.463 4.221 30 1 EIEF C[C@@H]1COc2c(O)c3c(c(O)c21)C(=O)C=C1C(C)(C)CCC[C@@]13C 15196668 MAXBZLCRMKJTGB-SBKAZYGRSA-N 328.408 4.184 30 1 EIEF biogenic CC(C)C[C@H](O)[C@H](C)C(=O)/C=C\c1ccc(Br)cc1 40564004 BDVBMLSZDANBED-SECBBMLWSA-N 325.246 4.075 30 1 EIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cccc(F)c1)CC2=O 587466199 JGPPSVNDRQNVBR-HXUWFJFHSA-N 339.366 4.258 30 1 EIEF COC(=O)c1cc2cccc(C#Cc3cc(Cl)ccc3OC)c2[nH]1 587911503 JLZZWPLALGVEMT-UHFFFAOYSA-N 339.778 4.016 30 1 EIEF O=C(/C(=C\I)c1ccccc1)c1ccccc1 1857177 HZYVHOBRARIHQT-KAMYIIQDSA-N 334.156 4.345 30 1 EIEF C=CCc1cc(OC)c2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@H](C)O2 15211348 ZWXZTOYXYBPRJT-HXPMCKFVSA-N 340.375 4.053 30 1 EIEF biogenic CCCOc1ccc(-c2cc3[nH]cnc3c(C#N)n2)cc1C(F)(F)F 58511319 AAIAIAXTLDUXPE-UHFFFAOYSA-N 346.312 4.304 30 1 EIEF N#Cc1ccc(F)c(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)c1 72176268 QTMWRIBZHAYRNM-UHFFFAOYSA-N 347.374 4.329 30 1 EIEF CC1=CC(=O)C[C@H]2[C@@]1(C)CC(=O)[C@@H](C)[C@]2(C)CC[C@H](C)CC(=O)O 95910786 WCWSAYZIPUPYKD-SVMSGLSLSA-N 334.456 4.034 30 1 EIEF biogenic,in-vitro C[C@H](C(=O)O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(Cl)cc1)C2 169321526 AFTZJZBYTAAJPL-UXYFDLPDSA-N 326.779 4.351 30 1 EIEF N=C(N)NN=Cc1c2ccccc2c(Cl)c2ccc(Cl)cc12 253907889 UJIFBIHDYSJUQO-UHFFFAOYSA-N 331.206 4.117 30 1 EIEF N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1cc(C2CC2)on1 473113431 HDJLUSFKQQZNOC-DEDYPNTBSA-N 349.177 4.033 30 1 EIEF CCOC(=O)/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)C(C)=O 473248211 LVMKOYBGUDHUEP-LGMDPLHJSA-N 333.387 4.370 30 1 EIEF N#Cc1cc2nc([C@H]3Cc4cc(F)ccc4O3)[nH]c2cc1C(F)(F)F 587173927 KYSRSRYIBITEOP-OAHLLOKOSA-N 347.271 4.269 30 1 EIEF COc1ccc2c(c1)C[C@@H](c1nc3cc(C#N)cc(Cl)c3[nH]1)CC2 587937996 PHOGZLSRXRNDMU-ZDUSSCGKSA-N 337.810 4.369 30 1 EIEF CCC=C[C@@H](CC[C@@H](CCCCC)C1=C(O)C(=O)C=CC1=O)OC 2356347956 TYEYBRGUMMKRGI-CVEARBPZSA-N 334.456 4.464 30 1 EIEF CSC=CC(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@@]2(C)[C@H]1C 2356459119 YGBHBIXCSYCCOR-IRWQIABSSA-N 334.481 4.447 30 1 EIEF COc1ccc(C(=NNc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 2356875205 QHEXNEQDPOKTSX-UHFFFAOYSA-N 347.374 4.468 30 1 EIEF C/N=C(/N)Nc1ccc(OCc2ccccc2)c(-c2cccc(F)c2)c1 28006630 HUPITZRXXVSSLK-UHFFFAOYSA-N 349.409 4.428 30 1 EIEF N#Cc1c(-c2c(-c3ccccc3)[nH]c3ccccc23)[nH]c(=S)[nH]c1=O 103297086 YKZFOIODFXHIMS-UHFFFAOYSA-N 344.399 4.119 30 1 EIEF N=C(N)NN=Cc1c2ccccc2c(Cl)c2c(Cl)cccc12 253679606 XTVPOELGHZRNBV-UHFFFAOYSA-N 331.206 4.117 30 1 EIEF N#CC[C@@]1(c2ccc(O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587506182 ODFHHMXWMMEXOK-NRFANRHFSA-N 333.387 4.045 30 1 EIEF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCC(C#N)CC2)N1 587742251 QMKMGEQESRLMLH-SGWRBKMISA-N 337.236 4.031 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C#N)c([N+](=O)[O-])cc1Cl 587900215 NIDJFSLUTWYRNN-UHFFFAOYSA-N 347.157 4.182 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(O)cc(C(F)(F)F)c1 587914113 YKQAHDPSLIGCHL-UHFFFAOYSA-N 326.701 4.473 30 1 EIEF CC[C@@]1(Cc2nc3ccc(C#N)cc3[nH]2)CC(=O)c2ccccc2C1 587959461 FCDZGPVZSRBLTO-NRFANRHFSA-N 329.403 4.203 30 1 EIEF COc1cccc(/C=N/c2ccccc2C(=O)c2ccccc2)c1O 1857643201 JMQJKZGGSJQDJY-HYARGMPZSA-N 331.371 4.382 30 1 EIEF CC(C)(C)C1=C[C@H](O)[C@]2(C)C[C@@H]3O[C@]3(C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12 2356796386 NELYVYNLBHTMHZ-VZYTWDLVSA-N 334.500 4.235 30 1 EIEF CC(C)/N=C(/N)c1ccc2c(c1)sc1c(=O)[nH]c3ccccc3c12 28475644 OQGYGYBQDPSWFW-UHFFFAOYSA-N 335.432 4.010 30 1 EIEF Fc1ccccc1/C=N\N=c1/cc[nH]c2ccc(C(F)(F)F)cc12 48307235 CGLAJQWIFJFCMI-RMORIDSASA-N 333.288 4.261 30 1 EIEF CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/c1cccc(F)c1 169330732 HHYDDWAQXKPGLS-WSDLNYQXSA-N 341.361 4.147 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccccc3C#N)o1)O2 587388039 ZNZFBKLESKURJL-HXUWFJFHSA-N 344.370 4.415 30 1 EIEF COc1cc2c3c(c1)O[C@]1(C[C@@H](C)CC[C@H]1C(C)(C)S)[C@@H](C2)C3=O 587450447 GSQTZBJGXWWBBN-QFJVWABPSA-N 346.492 4.326 30 1 EIEF COc1ccc(NC(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CC#N)C=C2C)cn1 2356309856 UFNYSUTUEGBOSK-XYJFISCASA-N 341.455 4.187 30 1 EIEF C=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(OC(C)=O)CCC[C@]4(C)[C@@H]2CC[C@H]1C3 2356431099 CHWCRMIZGKCXMG-MVCQNYRTSA-N 330.468 4.450 30 1 EIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=CC(=O)C(NC)=CC1=O 2356638167 UJEADRZETTVUFO-FPHUIIFBSA-N 341.495 4.357 30 1 EIEF 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30 1 EIEF C[C@@H](Oc1cc(C#N)cnc1N)c1c(Cl)ccc(F)c1Cl 72179407 VIGFRDNZWPHYHT-SSDOTTSWSA-N 326.158 4.121 30 1 EIEF Cc1cccc(-c2cc(-c3nc4ccccc4[nH]3)nc(N)c2C#N)c1 96933853 MUFHVWBBGBANEM-UHFFFAOYSA-N 325.375 4.054 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cc(C#N)no2)cc1 587906500 ICPRQPYKEDVBGU-UHFFFAOYSA-N 334.762 4.275 30 1 EIEF CC#CCOc1cc([C@@H](CO)Cc2cccc3ccccc23)ncc1C 27624136 KVUPZIXEOLSMPL-HXUWFJFHSA-N 345.442 4.264 30 1 EIEF C=Cc1ccccc1/C=C/C(O)=C1/C(=O)C(C)=C(OC)C(C)(C)C1=O 101083638 XFAHELIKHAQJFB-MQPYZLHMSA-N 338.403 4.253 30 1 EIEF N#Cc1c(-c2ccccc2)cc(Cl)n2c1nc1ccc(C(=O)O)cc12 103281202 BJAIRMSJNOIYOL-UHFFFAOYSA-N 347.761 4.378 30 1 EIEF C[C@@]12C=CC(=O)C=C1C=C[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]21CCC(=O)O1 253634934 WSCJRPPRHYHIFU-BXOMYGOZSA-N 338.447 4.146 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)C(F)(F)F 587912532 JTAGEJZAQIYSBG-UHFFFAOYSA-N 338.712 4.493 30 1 EIEF COc1cccc(-c2cccc(-n3c(OC)cc(C#N)c3OC)c2)c1 587926785 NXDIFDAREJRGPB-UHFFFAOYSA-N 334.375 4.042 30 1 EIEF 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RUZTWBWTSCMAOT-QFIPXVFZSA-N 332.852 4.264 30 1 EIEF CCCCCN1C(=O)C(=C2Nc3ccccc3N2)C(=O)c2ccccc21 104012039 YRCNRBUDRZXJBW-UHFFFAOYSA-N 347.418 4.155 30 3 EIEF COc1c(C(=O)/C=C/c2cccs2)c(O)c(OC)c2occc12 13560652 RAZSHACBCXIZDA-AATRIKPKSA-N 330.361 4.113 30 1 EIEF CO[C@@H]1CO[C@]2(OC)C(=O)C3=C(CCCC3(C)C)c3ccc(C)c1c32 73273511 ODERPRVQIBXIDX-VFNWGFHPSA-N 342.435 4.058 30 1 EIEF C=C(Cl)COC[C@H](Cn1cncn1)c1ccc(Cl)cc1Cl 103286945 RJFSNLRXBRPEMF-NSHDSACASA-N 346.645 4.138 30 1 EIEF C=CCc1cccc2nc(-c3ccc(NC(=O)C(C)(C)C)nc3)[nH]c12 587245079 NNIJKPFUTKADEN-UHFFFAOYSA-N 334.423 4.338 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](C#N)c1ccc(Cl)cc1)O2 587377024 FROORSQQJZVZNY-KXBFYZLASA-N 340.810 4.262 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C=O)ccc1OC(C)C 587901106 VRGHMYGLDZKKNC-UHFFFAOYSA-N 328.795 4.348 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(CN2CCCC2)c1 587915941 XFYYSWPDUJBENH-UHFFFAOYSA-N 343.829 4.483 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C2(C#N)CC2)c(F)c1 587916246 HIKWMHRUMTWKHY-UHFFFAOYSA-N 325.770 4.443 30 1 EIEF CCOc1ccc(C#Cc2ccc([C@H](C)NC(=O)C3CC3)cc2)cc1 113412613 UKBUTEUXIMXBQA-INIZCTEOSA-N 333.431 4.072 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC[C@H]2C#N)N1 587738775 CSDJDCJHKYEHEM-XAGWURHQSA-N 337.236 4.031 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(Cl)nncc2c1 587907700 OMWHIHPDBXHDIN-UHFFFAOYSA-N 329.186 4.345 30 1 EIEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@]2(O)C#CCl 2356317445 SCKRQJZQWRFQPI-NTHNXFDUSA-N 348.914 4.241 30 1 EIEF C=CCc1cc2c(cc1O)O[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C 34198801 LFHBEUCMTNNMQJ-FKIZINRSSA-N 326.392 4.375 30 1 EIEF biogenic C=C1C[C@]23C[C@@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(COC(C)=O)[C@H]1C[C@H]3O 103090564 DVQAFABFSBJZIB-NXWUBYMWSA-N 346.511 4.489 30 1 EIEF CC1(C)Cc2ccccc2-c2nnc(SCc3ccc(C#N)cc3)n21 420423 BPIVLJUIHNSFSW-UHFFFAOYSA-N 346.459 4.400 30 3 EIEF C(#Cc1ccccc1)COCCC1CCN(CCc2ccccc2)CC1 26396633 ZZHBWXMHPRGVFQ-UHFFFAOYSA-N 347.502 4.400 30 1 EIEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1 103943039 JNPIVMSTMUPFEO-CIJMEZBMSA-N 341.407 4.067 30 1 EIEF C=CCc1ccc2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@H](C)O2 2356534742 QAIBJTMAFBLXQU-RNODOKPDSA-N 326.392 4.333 30 1 EIEF C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@](C)(CO)CCC[C@]43C)(C2)[C@@H]1OC(C)=O 2356630936 KYQRGWCKTQBLKA-BSZVOWMXSA-N 346.511 4.489 30 1 EIEF C=C1CC[C@H](C)[C@@](C)(CCC2=CC(=O)OC2)CC=CC=C1C(=O)O 2356672253 CATZMOCHWKLNEK-MGPUTAFESA-N 330.424 4.200 30 1 EIEF CCCCCCCCCCCCC[C@H](O)[C@H](CO)NC(=O)CCC 2356801025 QJUUQDFAUVJXAV-OALUTQOASA-N 343.552 4.326 30 1 EIEF CCc1c(C)[nH]c2c1/C(=N/OC(=O)Nc1ccc(C)cc1)CCC2 40575779 FPJQTTSKYLCYLU-OQKWZONESA-N 325.412 4.483 30 1 EIEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43[C@H]3CS3)[C@@H]1CCC2=O 58623132 ZSIYAFPOXRGFRA-HEMOKCEJSA-N 330.493 4.183 30 1 EIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccsc1 101512912 MGDDXIBJVQWBHW-JEFCNZTNSA-N 331.437 4.365 30 1 EIEF C#Cc1ccccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587819300 LQHWNWIMHOGVJI-ZMZPIMSZSA-N 344.227 4.193 30 1 EIEF COC(=O)c1c[nH]c2ccc(C#Cc3cc(Cl)ccc3OC)cc12 587907864 WDFWQAZGPIBBBJ-UHFFFAOYSA-N 339.778 4.016 30 1 EIEF COc1cc(C)ccc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587925852 RAKOSBDDQSFKMV-UHFFFAOYSA-N 331.297 4.437 30 1 EIEF Cc1nn(-c2ccccc2)c(S)c1/C=N\c1cccc([N+](=O)[O-])c1 13118236 HRSNMDNJDZVCKQ-WQRHYEAKSA-N 338.392 4.128 30 1 EIEF CCCCCC#C[C@H]1C[C@]12C(=O)Nc1ccc(Br)cc12 28572243 UFXGIIIMPNMXKA-SJCJKPOMSA-N 332.241 4.243 30 1 EIEF CCCC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCC)cc2)cc1 113239107 MBGZJKLSSWXHMM-GOSISDBHSA-N 349.474 4.332 30 1 EIEF CC(=O)N[C@H](C)c1ccc(C#Cc2ccc(OCC(C)C)cc2)cc1 169706138 ZPJRBLVVEXLFOH-QGZVFWFLSA-N 335.447 4.318 30 1 EIEF Cc1ccc(-c2nc3cc(Br)cc(F)c3[nH]2)cc1C#N 587188113 OKTLTAUUPWPPEL-UHFFFAOYSA-N 330.160 4.312 30 1 EIEF N#Cc1c(-c2ccc(N3CCCC3)cc2)[nH]c2c(C(=O)O)cccc12 587639255 QLDDFGQMEUHDBK-UHFFFAOYSA-N 331.375 4.005 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2C#N)N1 587733681 PJJDCETYNGCPHX-BMLIUANNSA-N 345.215 4.083 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(NC2CC2)c1[N+](=O)[O-] 587900861 VHUHTWBUACQQLE-UHFFFAOYSA-N 342.782 4.231 30 1 EIEF C#C[C@@H](O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356429616 BTFYOTXZQOCKIO-CAOWOUHQSA-N 330.512 4.000 30 1 EIEF CO/N=C1\C[C@@H](c2cccc(F)c2)N[C@@H](c2cccc(F)c2)[C@@H]1C 73404061 GMVCOPOVRHWYFE-NZIXVOHUSA-N 330.378 4.379 30 1 EIEF CCCOc1ccc(C#Cc2ccc(CC[C@@H](C)NC(C)=O)cc2)cc1 113410968 WVEVUHOBAPBSJI-GOSISDBHSA-N 349.474 4.332 30 1 EIEF COc1ccc2c(=NN=Cc3ccccc3Cl)cc(C)[nH]c2c1 299810739 YVZXSJSSEQFIPB-UHFFFAOYSA-N 325.799 4.073 30 1 EIEF Cc1ccc(CSCCc2nc3cc(C#N)c(C#N)cc3[nH]2)cc1 586970192 BJJRWWLBHWMULI-UHFFFAOYSA-N 332.432 4.091 30 1 EIEF N#Cc1cccc2nc(-c3cncc(-c4cccc([N+](=O)[O-])c4)c3)[nH]c12 587270297 LOCXLHWYDCMEKB-UHFFFAOYSA-N 341.330 4.072 30 1 EIEF CCCCC[C@@H]1O[C@@H]1[C@H](O)C=CCCCCCCCC(=O)OC 2356316175 KUCGUAVQKWTIDU-ZIFCJYIRSA-N 326.477 4.155 30 1 EIEF COC(=O)c1cc(C)n(/C(=N\c2cccc(C)c2C)c2ccccc2)n1 29317786 CQRMLSVUXYGKDI-XDOYNYLZSA-N 347.418 4.222 30 1 EIEF C=C1C=C2[C@H](CCO)C[C@@H](CCO)[C@@H]3CC=C[C@@]4([C@@H]1C4(C)C)[C@@]23C 85545230 BIGMBOCXKCFUTC-OWJWJLGVSA-N 328.496 4.108 30 1 EIEF biogenic,in-vitro C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)CCCC(C)(C)[C@H]4CC[C@]3(C2)[C@@H]1OC(C)=O 238735948 QKPODPHHYPOPHY-SKIIFOHDSA-N 346.511 4.488 30 1 EIEF C[C@H](c1nc2cc(C#N)c(C#N)cc2[nH]1)c1ccccc1C(F)(F)F 587098737 UJDFQVRNLBXATI-JTQLQIEISA-N 340.308 4.477 30 1 EIEF Cc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587874770 GHNIGNGQXUQCGT-UHFFFAOYSA-N 346.257 4.207 30 1 EIEF Cc1csc(N/N=C(/C=C/c2ccc[nH]2)c2nc3ccccc3[nH]2)n1 1857601949 XLGXOXPVQXCGON-MDCPQEPSSA-N 348.435 4.186 30 1 EIEF C[C@H]1C=C[C@H](C)N1/C(=N\O)c1cccnc1Oc1ccc(Cl)cc1 72102175 YIEHTZJDNHZTJV-ZDBRSKDSSA-N 343.814 4.312 30 1 EIEF C=C1C[C@@]23CCN(CC4CC4)[C@@H](Cc4ccc(OC)cc42)[C@@H]3[C@@H]2C[C@H]12 221560584 MIYBYZNIJWWTMD-XDOCFNAUSA-N 335.491 4.186 30 1 EIEF C=C1C[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]2(C)C[C@H](c3ccoc3)OC[C@H]12 238756225 UXHYMHXWRGLCBB-AJGRXUDCSA-N 340.419 4.203 30 1 EIEF CCc1cc(OCc2nc3cc(Cl)nc(C#N)c3[nH]2)ccc1Cl 587052906 SLCPHQFMELRFAT-UHFFFAOYSA-N 347.205 4.278 30 1 EIEF COC(=O)c1cc(Cl)c2[nH]c(-c3cccc([C@H](C)C#N)c3)nc2c1 587189199 ZJMAQEYFICZPIH-SNVBAGLBSA-N 339.782 4.297 30 1 EIEF C=CC[C@]1(C)C(=O)Cc2c1nc1cccc3c1c2-c1ccccc1C3=O 587206614 FUPUOJILTAGBRN-HSZRJFAPSA-N 339.394 4.405 30 1 EIEF N#Cc1ccc2c(C(=O)c3cc(Br)ccc3F)coc2c1 587278317 OIHACPRBJNVCMW-UHFFFAOYSA-N 344.139 4.437 30 1 EIEF COC(=O)Cc1ccc(C#Cc2cc(Cl)ccc2OC)c(Cl)c1 587900925 SDKQWTZQDRQQEL-UHFFFAOYSA-N 349.213 4.117 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)F)c(C=O)c1 587914843 IBAIIZQDZVDNFT-UHFFFAOYSA-N 336.721 4.162 30 1 EIEF C=C1C(=O)O[C@H]2C=C(COC(=O)CC(C)C)CCC=C(C)CC[C@@H]12 2356782207 DCBNPSQJFILSPX-ROUUACIJSA-N 332.440 4.120 30 1 EIEF S/C(=N\CCCn1ccnc1)C(c1ccccc1)c1ccccc1 13679642 CSSAXZOMYOUCNO-UHFFFAOYSA-N 335.476 4.434 30 1 EIEF CC(C)C[C@@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570612 ONOPCVUGTICHRY-YLJYHZDGSA-N 337.375 4.052 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc(Br)c(C)c1 587910830 VAXHSLFGFYEPIR-UHFFFAOYSA-N 336.616 4.214 30 1 EIEF Cc1cc(O)nc(N=N/C(=N/Nc2ccccc2C)c2ccccc2)n1 263592105 YDMKVEVQVPPGCE-PCIKRKQGSA-N 346.394 4.357 30 3 EIEF Cc1ccc(/C(=N/O)N2[C@@H](C)CC[C@H]2C)c(Oc2cccc(F)c2)n1 72103007 WZHLNUYSUOCGNK-YCRZSWHSSA-N 343.402 4.330 30 1 EIEF N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccccc2)cc1 299866844 PNXHUKPFSGHNBN-UHFFFAOYSA-N 328.371 4.281 30 1 EIEF Fc1c(Br)ccc2[nH]c(C=NOCc3ccccc3)nc12 587191347 YREQNQKEILGVKL-UHFFFAOYSA-N 348.175 4.015 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C[C@H](C)C(=O)O)cc1 587906119 RGUZBOBDWDXXTL-ZDUSSCGKSA-N 328.795 4.012 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc2c1CCC(=O)N2 587911653 ZHXQIIGFKIEYBX-UHFFFAOYSA-N 346.213 4.287 30 1 EIEF CC1(C)OC(=S)Nc2c(F)cc(-c3cc(F)cc(C#N)c3)cc21 13488885 YLRADUODZWLKHG-UHFFFAOYSA-N 330.359 4.466 30 1 EIEF C=CC(C)(C)c1cc2c(cc1O)OC[C@@H](c1ccc(O)cc1OC)C2 14594251 DKDWZBOVVLDHPS-AWEZNQCLSA-N 340.419 4.289 30 1 EIEF biogenic CO/N=C1/C(c2c(O)[nH]c3c(Cl)cccc23)=Nc2ccccc21 40566063 CPHSQRFHNFIUPS-RCCKNPSSSA-N 325.755 4.012 30 1 EIEF COc1cccc(NN=C2c3ccccc3C(=O)c3ccccc32)c1 72108203 UVIJTPYJRXEOCB-UHFFFAOYSA-N 328.371 4.104 30 1 EIEF C[C@H]1C[C@H]2C[C@@H](C)[C@@](C)(C#N)[C@H]3CC[C@H]4[C@H]([C@H]23)[C@@H]1CC[C@]4(C)NC=O 72940791 ONXNDTVZDXSXMX-RMBRTBKZSA-N 342.527 4.385 30 1 EIEF CCCCC/C=C\C[C@]1(O)C=CC(=O)/C1=C/C=C\CCCC(=O)OC 101570959 AWZZJUDSRONIBA-PNWWPXMXSA-N 346.467 4.209 30 1 EIEF O=C(NO)c1ccc(CCC[C@H](O)c2ccc3ccccc3c2)cc1 148537804 IIUVWDIYBNYJCD-FQEVSTJZSA-N 335.403 4.015 30 1 EIEF Cc1ccc(Cc2nc3cc(C#N)c(C#N)cc3[nH]2)cc1C(F)(F)F 587095727 SGBLEYCYCHBFFZ-UHFFFAOYSA-N 340.308 4.224 30 1 EIEF C[C@@H](C#N)c1cccc(-c2nc3cc(Br)ncc3[nH]2)c1 587188029 NOAFQPNTOOYTCX-VIFPVBQESA-N 327.185 4.014 30 1 EIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cccs1)CC2=O 587494321 KYZQCNRQKREJHX-GOSISDBHSA-N 327.405 4.181 30 1 EIEF C[C@@H](C#N)C[C@]1(c2cccnc2)CC(=O)c2ccc3c(c2O1)CCCC3 587516329 VZQRZQPYNAQGQE-IVZQSRNASA-N 346.430 4.371 30 1 EIEF C=CCNC(=O)c1ccc(/C=C/c2cc(OC)c(C=C)c(OC)c2)cc1 1857603092 MLUQWTCCXLZDFW-BQYQJAHWSA-N 349.430 4.433 30 1 EIEF CCCCCC=CC[C@@H]1O[C@@H]1C=C[C@@H](O)CC=CCCCC(=O)O 2356345489 SGTUOBURCVMACZ-GBESFXJTSA-N 336.472 4.399 30 1 EIEF CCCCC[C@H](O)/C=C/[C@@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O 13515987 BGKHCLZFGPIKKU-ODRRUVFFSA-N 336.472 4.280 30 1 EIEF in-vitro C=CCN1C(=O)CN=C(c2ccccc2)c2cc(C(F)(F)F)ccc21 26576713 VBSINNOTYCXUOE-UHFFFAOYSA-N 344.336 4.075 30 1 EIEF COc1ccc(C(=O)/C=C/c2ccccc2-c2ccc(F)nc2)cc1O 299857881 DFVCDQFGVVILKH-RMKNXTFCSA-N 349.361 4.498 30 1 EIEF Cc1nc2c([nH]c3ccccc32)c(=O)n1N=CC1=C[C@H]2C[C@@H](C1)C2(C)C 2356601480 XCDLXQVGAYUAQQ-LSDHHAIUSA-N 346.434 4.013 30 1 EIEF C=CCN(C(=O)[C@@H](C)[C@@H](O)c1ccc(Cl)cc1)c1ccccc1 203466948 KMGXXWWJSMVUNY-KBXCAEBGSA-N 329.827 4.229 30 3 EIEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@@H]1CCOC1=O 13780198 TUWQIUSCTGTJKO-WIRVCHQWSA-N 348.483 4.282 30 1 EIEF C=C(C)C(=O)CC[C@H]1C(C)=CC=C2C=C(C(C)C)C(O)=C(O)[C@@]21O 14690212 MJMYYKNIGJXDGR-OXJNMPFZSA-N 330.424 4.069 30 1 EIEF biogenic N#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1ccsc1 53294145 QWCMTWNMWLMXOZ-UHFFFAOYSA-N 348.456 4.428 30 1 EIEF N#Cc1cccc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc12 587086779 FBXLXUGYFUKCMZ-UHFFFAOYSA-N 331.766 4.212 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)cc1O 587914119 YXCOLGDHEXZVDQ-UHFFFAOYSA-N 326.701 4.473 30 1 EIEF C=C(C(=O)OC)[C@H]1CC/C(C)=C\CC[C@@](C)(O)/C=C\C[C@@]2(C)O[C@@H]2C1 31899748 HRPMNAKVKOFOIM-RDXNFTJFSA-N 348.483 4.097 30 1 EIEF CCCCCCOCCOCC[C@@]1(C)SC(O)=C(CC)C1=O 101029564 BPFVDADUVCXZTF-QGZVFWFLSA-N 330.490 4.244 30 1 EIEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=C[C@H](OC(=O)C(C)=CC)[C@H]12 2356635040 TVZVGKUKJBIRJK-KSZLIROESA-N 330.424 4.039 30 1 EIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(Cl)c(Cl)nc2[nH]1 587190410 IMOFWIQOBLFDBH-MRVPVSSYSA-N 333.178 4.276 30 1 EIEF COC(=O)C1=CC=C(C(C)C)CC[C@](C)(O)C=CC[C@@]2(C)O[C@@H]2CC1 2356520161 BVJUMQYSTBMEPO-HMXCVIKNSA-N 348.483 4.097 30 1 EIEF C[C@@H]1CC(=O)C([C@@H](C2=C(O)C[C@@H](C)CC2=O)c2ccccc2)=C(O)C1 263591428 MPEXTZXBEWWPTF-DBWKPXFBSA-N 340.419 4.392 30 3 EIEF C=CCN(C)[C@@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)c(Cl)c1 29545088 RGMOWELTIDGMOK-HZPDHXFCSA-N 341.282 4.152 30 1 EIEF C/C(=N/Nc1ncnc2sc(Cl)c(C)c12)c1ccccc1O 1772653174 JKHYBSJZRUKEEQ-OCKHKDLRSA-N 332.816 4.195 30 1 EIEF Cc1cccc(Oc2nc(C)ccc2/C(=N/O)N2CCCCC2)c1 72183456 WTZFOBRRPHHRQS-UZYVYHOESA-N 325.412 4.112 30 1 EIEF CCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccccn1 104033350 GSGDTABQCFSLLG-BWHWTHMTSA-N 340.423 4.233 30 1 EIEF COc1ccc(-c2cccc(-c3nc4ccc(C#N)cc4[nH]3)c2)cc1O 587787297 UVWAZNAYPGAQEZ-UHFFFAOYSA-N 341.370 4.483 30 1 EIEF CCCCCCC[C@]1(C(=O)O)c2c(F)cccc2C[C@H]2CCCN21 963113375 QXNKJSKIVWYHCS-OXQOHEQNSA-N 333.447 4.487 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)NCCN)[C@@H]2CC[C@H]1C3 1772648928 OTYDJIZPASQCAH-XBWUDYBRSA-N 344.543 4.030 30 1 EIEF CN(Cc1ccco1)c1nc(-c2cccc(C#N)c2)nc2ccccc12 4268303 GLDVYORZZLDMMA-UHFFFAOYSA-N 340.386 4.398 30 1 EIEF C=CCc1cc2c(c3c1O[C@H](c1ccc(O)c(OC)c1)[C@H]3C)OCO2 13340049 NTHOSUNVVUWMGQ-VOJFVSQTSA-N 340.375 4.095 30 1 EIEF biogenic CN(C)C12C/C(=N\O)C([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2 40753356 DNCKKEOERMCILA-CADJKFBXSA-N 334.463 4.498 30 1 EIEF N#C[C@H]1C(=N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1 169724140 IYDVUKBNPNZQMP-MBOZVWFJSA-N 342.398 4.318 30 1 EIEF Cc1ccc2[nH]c(-c3ccccc3)cc(=NN=Cc3cccnc3)c2c1 253679920 ZPXOOXKKDQVOEE-UHFFFAOYSA-N 338.414 4.473 30 1 EIEF CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2ccccc21 473108565 NMWLGKNUXLZOEX-OBGWFSINSA-N 340.467 4.212 30 1 EIEF CC[C@@H](Oc1ccccc1Cl)c1nc2cc(C#N)c(C#N)cc2[nH]1 587061101 ANMPPULXVPUDPA-MRXNPFEDSA-N 336.782 4.490 30 1 EIEF C[C@@](C#N)(COc1ccccc1Cl)NC(=O)c1ccc(Cl)cc1 29045750 QMUNGTYKIOKMJL-QGZVFWFLSA-N 349.217 4.084 30 1 EIEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)C(=O)OC)[C@@H]1CCc1ccoc1 238778845 ZHVWGAYOXLXIHW-SQAAOVBZSA-N 346.467 4.135 30 1 EIEF CNC(=O)Oc1cc(C)c(C#Cc2cc(Cl)ccc2OC)c(C)c1 587900272 JYJBKYYRRHBTMB-UHFFFAOYSA-N 343.810 4.083 30 1 EIEF CO[C@]1(C(C)C)C=C2C(=O)C[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@H]2CC1 2356552311 LPYIFWOTSGRWLD-MAWREPJSSA-N 334.500 4.140 30 1 EIEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC=C(COC(=O)C(C)=CC)[C@@H]2C1 2356563341 YJODTOISTQPGHW-SYNHAJSKSA-N 332.440 4.279 30 1 EIEF C=CCN1[C@H]2CCC[C@H]1CC(NC(=S)Nc1ccc(Cl)cc1)C2 1370342 UUQVNTQDTJDZKT-IRXDYDNUSA-N 349.931 4.198 30 3 EIEF CN1[C@H]2CC[C@H]1CC(O[C@@H](c1ccccc1)c1ccc(C#N)cc1)C2 140118706 KTKDQJBJFJGYTJ-ONTIZHBOSA-N 332.447 4.289 30 1 EIEF COC(=O)/C1=C/C/C=C(\C)CC/C=C(\C)C(=O)C[C@H](C(C)C)C(=O)C1 205649180 PYJIDTVLBKYTIS-SOMKEQJOSA-N 346.467 4.353 30 1 EIEF C[C@H]1[C@H]2CC[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]23CN1C 255259861 PSOQPSXOOXHHBU-NJAOXFEXSA-N 325.496 4.225 30 1 EIEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@@H](C#N)CCCC1(C)C 587468661 JIFVUVMWIGTNLQ-XCLFUZPHSA-N 327.424 4.399 30 1 EIEF O=C1C[C@@H](c2ccc(C#CCCO)cc2)Oc2c1ccc1c2CCCC1 587530971 XKMIZLGIJZGJPJ-QFIPXVFZSA-N 346.426 4.006 30 1 EIEF CCN(CC)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1C=O 587903691 MXVDXRSDTRWWHK-UHFFFAOYSA-N 341.838 4.407 30 1 EIEF N#Cc1cc(NC(=O)c2ccccc2)ccc1OCc1ccccc1 1857748356 BGQJOZFGYANFQQ-UHFFFAOYSA-N 328.371 4.390 30 1 EIEF C=C1[C@H]2CC=C3[C@]4(C)CCCC(C)(C)[C@@H]4[C@H](O)C[C@@]3(C2)[C@H]1OC(C)=O 2356336623 MGAQBUXQYBWJAX-NCAZKZPNSA-N 344.495 4.408 30 1 EIEF COc1cccc(CSC/C(O)=N/[C@@H]2CCCC[C@H]2C)c1OC 258515 RHHDRNXJXFOOOR-UKRRQHHQSA-N 337.485 4.472 30 1 EIEF N/C(=N/c1nc(-c2ccccc2Cl)cs1)NCc1ccccc1 27631262 UQQYEVMPDKXIRE-UHFFFAOYSA-N 342.855 4.200 30 1 EIEF C=C(CO[C@H]1C=C[C@@H](c2ccccc2)O[C@@H]1COC)c1ccccc1 36381869 UARLSMFJXIBYEQ-FDFHNCONSA-N 336.431 4.428 30 1 EIEF C[C@@H]1CC(=O)C([C@@H]2C3=C(C[C@@H](C)CC3=O)Oc3ccccc32)=C(O)C1 101200656 GQTMLZPUUQYDFV-SYTFOFBDSA-N 338.403 4.227 30 1 EIEF N#Cc1ncc(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)s1 587021203 GIEBFOFMDAEFHO-UHFFFAOYSA-N 326.328 4.170 30 1 EIEF N#Cc1cc2nc(-c3ccc(-c4nccs4)s3)[nH]c2cc1C#N 587023804 PATFSRKJGMUHQL-UHFFFAOYSA-N 333.401 4.158 30 1 EIEF N#Cc1nc(Cl)cc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c12 587109718 SJNYAGKSLOYNFM-UHFFFAOYSA-N 340.667 4.308 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCCC2)nc1C 587903058 JELKYBQSCLQCFI-UHFFFAOYSA-N 326.827 4.052 30 1 EIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@@]4(C)[C@]2(O)CC[C@@H]1C3 14486023 KDEZAOXRMQKSEF-ZPJXIJEESA-N 332.484 4.243 30 1 EIEF biogenic C=CCN[C@H]1CCC[C@@H]1N(C(=O)CC)c1ccc(Cl)c(Cl)c1 28237205 KZPSYSNVUGEGCE-HOTGVXAUSA-N 341.282 4.433 30 1 EIEF N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3ccc(F)c(F)c3)c2n1 40953484 XSWFPAQEENJOFK-UHFFFAOYSA-N 332.313 4.442 30 1 EIEF CCCCCCCC(=O)OC[C@H](O)OC(=O)CCCCCCC 62592196 LMTGVXSPSZPIKA-GOSISDBHSA-N 330.465 4.112 30 1 EIEF in-vitro N#Cc1nc(Cl)cc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c12 587086657 BTOJETICLUDLEO-UHFFFAOYSA-N 328.162 4.285 30 1 EIEF Cc1ccc([C@@]2(CCCC#N)CC(=O)c3cc(C)cc(N)c3O2)cc1 587385606 DRIIMVKMKWBKBX-OAQYLSRUSA-N 334.419 4.440 30 1 EIEF CCOC(=O)/C=C/c1ccccc1C#Cc1cc(Cl)ccc1OC 587901780 SFBZJZBKHVQMON-JLHYYAGUSA-N 340.806 4.325 30 1 EIEF COc1ccc(Cl)cc1C#CCc1cc(F)c(F)c(F)c1F 587915508 SWRDCFAEAZEPDL-UHFFFAOYSA-N 328.692 4.499 30 1 EIEF Cc1cc2c(cc1F)[C@@H](c1ccc(-c3cccnc3C#N)cc1)NCC2 962095952 YOTJCHTWMXNZMN-JOCHJYFZSA-N 343.405 4.303 30 1 EIEF COCC(=O)N(O)[C@H](C)c1ccc2oc(-c3ccccc3)cc2c1 13738975 LTPQFSOZWCWMBE-CYBMUJFWSA-N 325.364 4.025 30 1 EIEF O=C(O)c1ccc(NC(=O)c2cccc3c2C2=C(CCCC2)C3=O)cc1 28569842 VGALQRWFZYLFOD-UHFFFAOYSA-N 347.370 4.161 30 1 EIEF COc1ccc([C@@H](O)c2cc(C#N)c3ccc4ccccc4n23)cc1 40380547 BTXPHVLJMQFLAF-OAQYLSRUSA-N 328.371 4.054 30 1 EIEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2ccco2)cc1 72185065 CHEBZZZQVUBUGU-UHFFFAOYSA-N 337.379 4.009 30 1 EIEF O=C1CCCCCCCCCC/C(=N\OCc2cccnc2)CCN1 103200901 DRKNEQMTLJRIOS-FCDQGJHFSA-N 345.487 4.375 30 1 EIEF C=C1CC/C=C(\C)CC[C@H]2C[C@]2(C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]1O 238785186 BFIVLCDXBCVJND-OCVCSZSOSA-N 330.468 4.328 30 1 EIEF CCCc1c(O)ccc2c1O[C@H](c1ccc(F)cc1C#N)CC2=O 587467298 QJZOPFAHLCTCJB-SFHVURJKSA-N 325.339 4.062 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@@H](O)CC(C)(C)O2 587908543 AAXRARREKUETKM-KRWDZBQOSA-N 342.822 4.343 30 1 EIEF N#Cc1cnc2ccc(F)cc2c1N1CCC(Oc2ccccc2)CC1 1772584636 YJEUFWWTMBUBHM-UHFFFAOYSA-N 347.393 4.293 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2[C@H](C)C[C@H]1[C@@H]3O 2356455301 OFHSUFNHFAYLOW-RQYWJLLMSA-N 332.484 4.257 30 1 EIEF C=C(C=CN=C(Cl)Cl)CC[C@@H](O)C(=C)CC[C@@H](O)C(=C)C 2356532860 ZSIZXRJEOIETMM-HUUCEWRRSA-N 332.271 4.304 30 1 EIEF CC(C)C(=O)Nc1nc(-c2ccccc2)c(C#N)c(-c2ccccc2)n1 29064275 HXIDASJJPDIVQR-UHFFFAOYSA-N 342.402 4.277 30 1 EIEF Cc1c(C#Cc2ccc(CCC(=O)O)cc2)cc(Cl)nc1Cl 72118497 ZBRXZLHQRDGPNZ-UHFFFAOYSA-N 334.202 4.114 30 1 EIEF CCCCC/C=C\[C@H](O)[C@H]1O[C@@H]1CCCCCCCC(=O)OC 140611696 PDGUXIIVPKODNL-LKCUJFJNSA-N 326.477 4.155 30 1 EIEF C[C@]12C=CC(=O)C=C1C=C[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]21CCC(=O)O1 253634935 WSCJRPPRHYHIFU-CJBPLUAASA-N 338.447 4.146 30 1 EIEF CCOCCOc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587905368 RZTSVOOYFNDXCF-UHFFFAOYSA-N 330.811 4.164 30 1 EIEF C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@@H](C(=C)C)c2cc(C(=O)O)c(o2)C1 5601363 MWPXGKCYXBBIKZ-XHBKTUGNSA-N 342.391 4.018 30 1 EIEF biogenic CCOC(=O)C1=C(C)NC(C)=C(C(C)=O)[C@H]1c1ccc2ccccc2c1 49111879 YSSVIKXSZDCPQX-OAQYLSRUSA-N 349.430 4.227 30 1 EIEF C=C/C=C/[C@@H]1C(=C)CN2[C@H]1[C@H](Cc1ccccc1)OC(=O)C21CCCC1 95784861 HUAWBEAXKLPUOX-AGPCJMDCSA-N 349.474 4.066 30 1 EIEF CC(C)[C@H]1c2c(-c3ccc4ccccc4c3)n[nH]c2OC(=N)[C@@H]1C#N 169688279 OVCCWCBAMIPGIG-HZPDHXFCSA-N 330.391 4.479 30 1 EIEF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1Cc1cnn(CCC#N)c12 253638666 NSYBMIIRJOTLAW-DYQZNNLLSA-N 347.462 4.072 30 1 EIEF N#Cc1ccc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2c1 587075235 GOMWMYRQOIPFMX-SFHVURJKSA-N 336.826 4.425 30 1 EIEF CCCc1c(O)ccc2c1O[C@@H](c1cc(F)c(C#N)c(F)c1)CC2=O 587465050 FSDXCIDADDQOET-GOSISDBHSA-N 343.329 4.201 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c2[nH]c(=N)ccc12 587911043 FVVCGENOZXNNFY-UHFFFAOYSA-N 343.213 4.363 30 1 EIEF COc1cc2c(cc1[C@@H](C)OC(=O)C=C(C)C)C(=O)C(=C(C)C)O2 2356511817 OZKSRPIJSBOBIW-GFCCVEGCSA-N 330.380 4.135 30 1 EIEF COC(=O)C1=CC=C(C(C)C)CC[C@](C)(O)C=CC[C@@]2(C)O[C@H]2CC1 2356520160 BVJUMQYSTBMEPO-CEWLAPEOSA-N 348.483 4.097 30 1 EIEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C=C(C(C)C)[C@@H]2/C(=C/C)C(=O)OC[C@H]12 85912419 DGIQURYKMOLFSK-YXJFMVSNSA-N 344.451 4.142 30 1 EIEF in-man Cc1ccc([C@H]2c3c(-c4cccs4)n[nH]c3OC(=N)[C@@H]2C#N)s1 169688400 AETGFQKCPYDZAD-SKDRFNHKSA-N 340.433 4.149 30 1 EIEF C=CCc1cc(OC)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](C)O2 205840877 QDGRQVBEDXPDFR-BLVKFPJESA-N 342.391 4.039 30 1 EIEF CON=C(c1ccon1)c1ccccc1COc1ccc(C)cc1C 472820244 LDNKLIYQNXAGKS-UHFFFAOYSA-N 336.391 4.269 30 1 EIEF Cc1cc(Cl)ccc1OCCCc1nc2ccc(C#N)cc2[nH]1 587065859 AKUVCQKYQOKVNH-UHFFFAOYSA-N 325.799 4.408 30 1 EIEF COC(=O)C[C@]1(C)CC[C@]2(O1)C(C)=CC[C@@H]1[C@@](C)(C=O)CCC[C@]12C 2356486038 BKOQFGHCKTUURL-RQXATKFSSA-N 348.483 4.219 30 1 EIEF C=C1CC[C@@H](C)[C@](C)(CCC2=CCOC2=O)C/C=C\C=C/1C(=O)O 31168505 ONFWNHLCKGVKGW-YXELQZNGSA-N 330.424 4.200 30 3 EIEF CCCCCCC(=O)/C=C/C=C/C(=O)c1ccc(C(=O)OC)cc1 28235882 IMJCKJAGMKOJPB-AMMQDNIMSA-N 328.408 4.308 30 1 EIEF C=CCO/C(O)=C1\C(C)=Nc2sc(C#N)c(N)c2[C@H]1c1ccco1 101519542 STUUXVFGLXALOC-VLURKWGBSA-N 341.392 4.005 30 1 EIEF C=CCc1cc(/C=C/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)ccc1O 103267869 PJXOBIHSCKAHIZ-GNXRPPCSSA-N 335.359 4.325 30 1 EIEF CCCCC[C@H]1C(=O)C=C[C@H]1/C=C/[C@@H](O)C/C=C\CCCC(=O)O 169622155 HZNAHHXOHNFXDH-KVUCQPOXSA-N 334.456 4.056 30 1 EIEF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)([C@@H](F)C#N)CC2=O 587464367 PAPYSXRCWUZGJJ-ICSRJNTNSA-N 339.366 4.067 30 1 EIEF COc1ccc(Cl)cc1C#CCc1ccc(-c2noc(C)n2)cc1 587897938 ATQDORFWQKVPPJ-UHFFFAOYSA-N 338.794 4.301 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccnc(Nc2ccccn2)c1 587904890 BRKVAFRHQNXJBX-UHFFFAOYSA-N 335.794 4.282 30 1 EIEF CCCCC[C@H](CCCCCC(=O)Nc1ccccc1)C(=O)NO 1772649865 HHEJLIRVCLXQMR-MRXNPFEDSA-N 334.460 4.278 30 1 EIEF CCCCCCCCCCCC=CC[C@@H](COC[C@H](O)CO)OC 2356458893 VFDINTHTYMZZND-UXHICEINSA-N 344.536 4.238 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@@H](OC(=O)C=C(C)C)[C@H]12 2356475179 RNISUVOGVWKGPF-LMMKCTJWSA-N 330.424 4.039 30 1 EIEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@@]1(CO1)C3 2356537782 GHLZBTHHXWBBGL-CWQYXLLMSA-N 332.484 4.341 30 1 EIEF CCC(NNc1ccnc2cc(Cl)ccc12)=C1C=CC(=O)C=C1 13122162 IYLAOLFHIMNQAN-UHFFFAOYSA-N 325.799 4.164 30 3 EIEF Fc1cnc(Cl)c2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc12 586900653 CTBGVUQYOFAASI-UHFFFAOYSA-N 337.741 4.410 30 1 EIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1cccs1)CC2=O 587494322 KYZQCNRQKREJHX-SFHVURJKSA-N 327.405 4.181 30 1 EIEF COc1cccc([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587507061 RASKTCJRTBZVGM-JOCHJYFZSA-N 347.414 4.348 30 1 EIEF CC1=C(O)[C@](C)(Cc2ccc(-c3ccc(CO)cc3)cc2)SC1=O 13553954 AFWKLTKWLJSPBV-FQEVSTJZSA-N 340.444 4.253 30 1 EIEF CC(C)=CC(=O)c1oc2c(Cl)c(Cl)c(O)c(C#N)c2c1N 71318061 NMURHDTUQLKRRC-UHFFFAOYSA-N 325.151 4.048 30 1 EIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1 103522720 OYGQGQFODNHQIN-YWJBVVMDSA-N 331.799 4.321 30 1 EIEF C#CCOc1ccc(-c2nc3c(C)c(Br)ccc3[nH]2)cc1 587563094 DBFCKKVVXCHNND-UHFFFAOYSA-N 341.208 4.313 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(C(C)(C)C)N1 587733127 NTXPMZXHCKHOPE-HWPZZCPQSA-N 339.252 4.277 30 1 EIEF C#Cc1ccccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587819277 LOWHKFVSDOGMOY-VOJFVSQTSA-N 344.227 4.193 30 1 EIEF Cc1ccccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587874806 HFGYSZPTZIFHIX-UHFFFAOYSA-N 346.257 4.207 30 1 EIEF COC(=O)c1cc2ccc(C#Cc3cc(Cl)ccc3OC)cc2o1 587907367 KMKVXAITPIFYRA-UHFFFAOYSA-N 340.762 4.281 30 1 EIEF Cc1ccc(/C(=N/O)N2[C@@H](C)CC[C@@H]2C)c(Oc2cccc(F)c2)n1 72103008 WZHLNUYSUOCGNK-YMJLIGIQSA-N 343.402 4.330 30 1 EIEF C=C1CC[C@H]2[C@@H](CC[C@H]3[C@@](C)(C(=O)OC)CCC[C@]23C)[C@@H]1CCO 96909736 PQFNNXOKMUDTNO-FSLXVOFHSA-N 334.500 4.347 30 1 EIEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@H]43)[C@H]1CC[C@@]2(O)C(F)(F)F 253633341 JKIHSRJVVBRFBB-WJWMFLMHSA-N 342.401 4.422 30 1 EIEF C#CCCCO[C@H]1Cc2c1nc1cccc3c1c2-c1ccccc1C3=O 587107812 WIIRIDAIZFCPOS-IBGZPJMESA-N 339.394 4.473 30 1 EIEF C[C@]1(c2ccc(OCC#N)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587507063 RCMKGGJGPOXUPP-JOCHJYFZSA-N 347.414 4.348 30 1 EIEF C#CCOc1ccc(-c2nc3cc(OC(F)(F)F)ccc3[nH]2)cc1 587563041 BPZFGCAKUSIXRT-UHFFFAOYSA-N 332.281 4.141 30 1 EIEF CC(C)(CCC#N)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569064 KCIPZCYBDYCEEI-LPHOPBHVSA-N 337.375 4.052 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC[C@H](C#N)C2)N1 587739152 GCIXEQCHYIQBMM-GDLVEWKHSA-N 337.236 4.031 30 1 EIEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@H](CCc3ccoc3)[C@H](C=O)CC[C@@H]12 2356650785 QZJYXURBLGNZFG-QOLKULSZSA-N 346.467 4.423 30 1 EIEF N#Cc1ccccc1-c1nc2cnc3cc(Br)ccc3c2[nH]1 73224618 PHJMVHOGZUBLSY-UHFFFAOYSA-N 349.191 4.412 30 1 EIEF C=C[C@@]1(C)C[C@H]2CC[C@@]3(C)[C@@](C)(CC[C@@H](O)[C@]3(C)C=O)[C@]2(C)C[C@@H]1O 95486003 GMOCDNBMZXSBHF-IJKXCVAVSA-N 348.527 4.122 30 1 EIEF biogenic,in-vitro C=C/C=C\C(=C)c1ccc2c(OC)c(O)cc3c2c1C(=O)C(OC)=C3 238784826 VAKUFMWIQFDRIP-SREVYHEPSA-N 334.371 4.493 30 1 EIEF C[C@]1(CCCC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338020 PIILHAIJHFNMSQ-UYAOXDASSA-N 339.366 4.343 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(N)cc(C(F)(F)F)c1 587913937 OVPIPUBRFSRJSE-UHFFFAOYSA-N 325.717 4.349 30 1 EIEF COc1ccccc1[C@]1(CC#N)c2c(F)cccc2C[C@H]2CCCN21 963094130 BLEPTQDADFCUOA-IIBYNOLFSA-N 336.410 4.012 30 1 EIEF CCN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 1772605692 WZCUZHMZOLSHJA-NRFANRHFSA-N 338.426 4.203 30 1 EIEF CC(C)=CCC=C(C)[C@@H]1CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)[C@H](O)CC3 2356399405 UUDIIQRXVMOKRV-JWVYWZTKSA-N 330.468 4.472 30 1 EIEF C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCCCC#N 13835870 XKDFSTVBCWLGSK-CZAAIQMYSA-N 326.484 4.390 30 1 EIEF Clc1ccc([C@@H]2CCN3C/C(=N\OCc4ccccc4)[C@@H]2C3)cc1 29399790 DFQUNPJCRZACIT-WEOVMKDHSA-N 340.854 4.332 30 1 EIEF C/C(=N\NC(=S)Nc1c(Cl)cccc1Cl)c1ccccn1 38822171 CFMOLDMSASDCJB-DJKKODMXSA-N 339.251 4.099 30 1 EIEF CCOC(=O)CCC12c3ccccc3C(C[C@H]1C#N)c1ccccc12 103228133 VXBISWRVMMSEGV-DBXLBAIQSA-N 331.415 4.305 30 1 EIEF CN1[C@H]2CC[C@H]1CC(=NO[C@H](c1ccccc1)c1ccc(C#N)cc1)C2 299811432 OHADTTKJQSZNEI-FDFHNCONSA-N 345.446 4.277 30 1 EIEF CCCc1c(O)ccc2c1O[C@]1(CCC3=CC(=O)CC[C@]31C)CC2=O 587486117 WZFGPFVMFJIRSJ-NHCUHLMSSA-N 340.419 4.138 30 1 EIEF CCCCC[C@@H]1O[C@@H]1C=C[C@H](O)CC=CCC=CCCCC(=O)O 2356348032 WLMZMBKVRPUYIG-CEXWTWQISA-N 336.472 4.399 30 1 EIEF C/C(CC[C@@H]1C[C@H](C)OC1=O)=N/Nc1nc(-c2ccccc2)cs1 13143962 PSAZXDUYLKEHQA-ROJZPUGCSA-N 343.452 4.330 30 3 EIEF C#C[C@]1(O)CC[C@@H]2[C@H]3C(=O)C=C4C(Cl)=CCC[C@]4(C)[C@H]3CC[C@@]21C 61946672 IVKVYFCWVLOXRI-FOYIIANOSA-N 344.882 4.225 30 3 EIEF C[C@H]1[C@@H](c2ccccc2)O[P@@](=O)(O[C@@H](C#N)c2ccccc2)N1C 31905409 GYRYPIPDIMXQEW-FRCUBORPSA-N 342.335 4.468 30 1 EIEF C[C@@H]1CC(=O)C([C@H]2C3=C(C[C@H](C)CC3=O)Oc3ccccc32)=C(O)C1 169370509 GQTMLZPUUQYDFV-CRTZDJKQSA-N 338.403 4.227 30 1 EIEF COc1ccc([C@](C#N)(CCCN2CCCCC2)C(C)C)cc1OC 299836492 GZODXYVVBAGREF-NRFANRHFSA-N 344.499 4.387 30 1 EIEF C#Cc1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587817976 FURJMXRIIHBLGZ-ADLMAVQZSA-N 344.227 4.193 30 1 EIEF COC(=O)c1ccc(Cl)c(CC#Cc2cc(Cl)ccc2OC)c1 587898876 SVRHOBOPMWEKFW-UHFFFAOYSA-N 349.213 4.383 30 1 EIEF Cc1cc2c(cc1F)[C@H](c1ccc(-c3cccnc3C#N)cc1)NCC2 962095956 YOTJCHTWMXNZMN-QFIPXVFZSA-N 343.405 4.303 30 1 EIEF CCc1cc2c3ccccc3n(C(C)C)c2c2c1C(=O)[C@H]1O[C@@H]1C2=O 1857565560 GPXYNEVULMFOGI-NHCUHLMSSA-N 333.387 4.084 30 1 EIEF C=C(C)C(=O)CCC(C)=CCOc1ccc2ccc(=O)oc2c1OC 2356438868 VXFUEYJLOZUETM-UHFFFAOYSA-N 342.391 4.052 30 1 EIEF CO[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1C(C)=O 2356730592 UNYWMEDBUCKKSG-JASYKLOUSA-N 344.495 4.348 30 1 EIEF COC1=C2C=C(C(C)C)C(=O)C(O)=C2[C@@]2(C)CCCC(C)(C)[C@@H]2C1=O 2356833010 IEMVJPQWZLPYNR-PZJWPPBQSA-N 344.451 4.279 30 1 EIEF COc1cc(OC)c(C(=O)/C=C/c2cccc(Cl)c2)c(OC)c1 29133565 VLVJFKLIVWKPJR-BQYQJAHWSA-N 332.783 4.262 30 1 EIEF O=C(Nc1ccc(Cl)cc1)O/N=C1\CCCC2=C1[C@@H]1CCC[C@@H]1N2 40575843 QXTOSJVKWYHRCP-RNEAELQVSA-N 345.830 4.454 30 1 EIEF CCCCCCCCCCCCCC(=O)OC[N+]1=CN(C)CC1 43393792 HGRDRUADZVWRDA-UHFFFAOYSA-N 325.517 4.174 30 1 EIEF Oc1oc(-c2ccc(Cl)cc2)nc1/C=N/c1ccc(Cl)cn1 103544172 ZKFGXNIMDANXRE-UFWORHAWSA-N 334.162 4.500 30 1 EIEF CC(=O)[C@H](C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2Cl)cc1 169686261 JPSFGXBTDKTNPI-AWEZNQCLSA-N 347.201 4.328 30 1 EIEF Cc1cccc(C)c1[C@]1(C=O)CC(=O)c2ccc3c(c2O1)CCCC3 587523884 MAUJIHZPKIXHTB-JOCHJYFZSA-N 334.415 4.242 30 1 EIEF CC(C)(C)[C@@]1(CS)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587615548 YEUSJJIIRHXULO-BEFAXECRSA-N 344.432 4.069 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])ccc1OCCF 587915789 WCLWOGVLOBZOFP-UHFFFAOYSA-N 349.745 4.005 30 1 EIEF Cc1ccc(C(=O)/C=C/c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1 587965057 GOUFNQKETDDVOW-VOTSOKGWSA-N 342.301 4.089 30 1 EIEF Cc1cc2c(O)c3c(c(O)c2o1)[C@]1(C)CC[C@H]2C[C@@]2(C)C1=C(O)C3=O 2356524013 MVSHREZIIDDWGS-YGQMHUCVSA-N 340.375 4.239 30 1 EIEF N#CCSc1nc2sc3ccccc3c2c(=O)n1-c1ccccc1 28949269 BJDMFWBNBZERSA-UHFFFAOYSA-N 349.440 4.216 30 1 EIEF C=CCc1c(C)nc(-c2ccccn2)nc1Nc1ccc(C(=O)O)cc1 71281517 MHCWSHWAOXNNGR-UHFFFAOYSA-N 346.390 4.017 30 1 EIEF CCCCCCCCNc1ccc(C(=O)OCCN(C)C)cc1F 73163214 BXDQYCJSPCHLME-UHFFFAOYSA-N 338.467 4.317 30 1 EIEF O=[N+]([O-])c1cccc(/C=C/c2nc(/C=N/c3ccccc3)c(O)o2)c1 101935111 UTLFAESHXKAQIQ-PAADAATBSA-N 335.319 4.209 30 1 EIEF C=C1C[C@]23CC[C@H]1C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)OC)[C@H]1C[C@H]3O 238777663 ONFJCCYBMKOQJD-BQQNWIQDSA-N 332.484 4.099 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)c([N+](=O)[O-])cc1Cl 587915365 MMZOMBXKYWLWHB-UHFFFAOYSA-N 340.137 4.449 30 1 EIEF C=C[C@]1(C)C=C2[C@H](O)C[C@H]3[C@](C)(C(=O)OC)CCC[C@]3(C)[C@H]2CC1 6442158 MBGPNGFQXJMALC-VLWQACTDSA-N 332.484 4.265 30 1 EIEF CCCc1cc(-c2ccc(OCC)c(C(F)(F)F)c2)nc(C#N)n1 58603404 DZZJCEAIGQTIHG-UHFFFAOYSA-N 335.329 4.385 30 1 EIEF CCCCCC[C@H]1O[C@@H](OCCC)C=C(CN2CCCCC2)C1=O 103168914 ZNDLHXWTCKUNEG-RTBURBONSA-N 337.504 4.090 30 1 EIEF C#Cc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587603472 OXXPACNFKBNSDN-DENIHFKCSA-N 342.350 4.076 30 1 EIEF O=CCCCc1[nH]c2cccc([N+](=O)[O-])c2c1-c1ccc(F)cc1 587646004 PXMDVUYUFMUYLM-UHFFFAOYSA-N 326.327 4.404 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(C(F)(F)F)n1 587914420 FRYRTUKCZNQOKO-UHFFFAOYSA-N 341.716 4.171 30 1 EIEF C=CCOc1ccc(CCC(=O)C[C@@H](O)CCCCC)cc1OC 1772618327 GHCMLPJJIZHJBB-KRWDZBQOSA-N 334.456 4.093 30 1 EIEF COc1ccccc1/C=C/c1c(C#N)c(=O)oc2ccc(Cl)cc12 71318866 KWIMHCNQPHIGDT-SOFGYWHQSA-N 337.762 4.497 30 1 EIEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(C)CC4)[C@H]3C[C@H]12 82051335 BOMYGTQQWNDLEK-TWHPPBISSA-N 331.500 4.033 30 1 EIEF Cc1cccc(C)c1OC[C@@H](C)/N=C(/O)[C@@H]1CC(C)(C)N([O])C1(C)C 101975064 ISPDNRAJRNSSSO-CVEARBPZSA-N 347.479 4.252 30 1 EIEF C[C@H](C#N)c1cccc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1 587187473 HXKVROUEZDXLJX-GFCCVEGCSA-N 331.354 4.182 30 1 EIEF CC[C@]1([C@H](C)S)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587377219 QYRBJOHBRLFRKR-WOVYWWTOSA-N 346.423 4.357 30 1 EIEF CCCc1c(O)ccc2c1O[C@@H]([C@H](C#N)c1cccs1)CC2=O 587494998 OOEYAHCUNODWMZ-XJKSGUPXSA-N 327.405 4.047 30 1 EIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccsc1)CC2=O 587496732 SYRDFVGGZDBKSK-SFHVURJKSA-N 327.405 4.181 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C)CCC#N)N1 587735729 XPEYUNBWGIYCAW-FCHSOHFDSA-N 325.225 4.103 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)/C=C\N(C)C)s1 587920833 NYLKKUNEPSASCL-KHPPLWFESA-N 345.851 4.068 30 1 EIEF COc1ccccc1/C=C1\CC[C@](CCN(C)C)(C2=CCCC2)C1=O 17198858 REIOOEVRINTDEX-BKELBIJQSA-N 339.479 4.490 30 1 EIEF N#CCNC(=O)[C@@H]1CCCC[C@H]1c1ccccc1-c1ccc(F)cc1 28567863 IYXNVDJGOJYNTB-VQTJNVASSA-N 336.410 4.406 30 1 EIEF CC(C)Sc1c(C#N)c(-c2ccc(Cl)cc2)c(C(=O)O)n1C 45256673 IMLSYGWSEKVEFY-UHFFFAOYSA-N 334.828 4.416 30 1 EIEF CCCCn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2ccccc21 72107988 AIBVZQXTRNBGSZ-OCKHKDLRSA-N 349.386 4.469 30 1 EIEF CCCCCCCCC#CC#C[C@@H](CCCCC(=O)O)OC(C)=O 85885545 FKQZQCKQODVPNS-IBGZPJMESA-N 334.456 4.321 30 1 EIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)o1 103635739 FWLCMRWQCGVFQO-PQMNFKMDSA-N 329.396 4.205 30 1 EIEF CCCCn1ccc2cc(/C=C3\Oc4cc(O)cc(O)c4C3=O)ccc21 169340043 AJKBTSSXVWJBJH-GRSHGNNSSA-N 349.386 4.469 30 1 EIEF COc1ccc(C(=O)Nc2ccccc2-c2ccc(C#N)cc2)cc1 473096803 ZXZIWZQWPHGLBJ-UHFFFAOYSA-N 328.371 4.486 30 1 EIEF N#Cc1c(-c2ccc(N3CCCC3)cc2)[nH]c2cccc([N+](=O)[O-])c12 587649688 XAMHQUKVTQEOEG-UHFFFAOYSA-N 332.363 4.215 30 1 EIEF C/C=C/C(=O)Nc1ccccc1C#Cc1cc(Cl)ccc1OC 587902807 PVVUVBZXIRYOCV-ZZXKWVIFSA-N 325.795 4.263 30 1 EIEF C=C[C@](C)(CO)[C@]1(C)CCN2CCc3c([nH]c4ccccc34)[C@@]2(C)C1 2356624450 XJJPDDTUVCUION-YPAWHYETSA-N 338.495 4.226 30 1 EIEF COC(=O)[C@@]1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)C(=O)c1occc1CC3 5663999 HBYGDSOCXWYJLK-HBGVWJBISA-N 342.435 4.485 30 1 EIEF C=C1C(=O)O[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O)C2 73311000 BALYITFKBWRHPF-KIOJNPINSA-N 346.467 4.336 30 1 EIEF N#Cc1nc(Cl)cc2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c12 587151792 IVEZFXRKXBYWRH-DTWKUNHWSA-N 330.725 4.032 30 1 EIEF C=C(CCN1C=C(C(C)=O)[C@H](c2ccccc2)NC1=O)c1ccccc1 38142394 NFESWUZNMVQPCE-NRFANRHFSA-N 346.430 4.329 30 1 EIEF N#Cc1cc(-c2ccnc(Nc3cn[nH]c3)c2)ccc1OCC1CCC1 148232775 RTLYKZQELDVJNY-UHFFFAOYSA-N 345.406 4.266 30 1 EIEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O 229768616 FHQSDRHZGCMBKG-YKCBXCCJSA-N 332.440 4.113 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc2nc(C(=O)O)sc12 587920679 KMSGXMQCFOSNEF-UHFFFAOYSA-N 343.791 4.056 30 1 EIEF CCCCCC=CC[C@@H]1O[C@@H]1[C@@H](O)CCCCCCC(=O)OC 2356721382 CNQBJCXXCMJDMO-JENIJYKNSA-N 326.477 4.155 30 1 EIEF C=C1C(C)=C(C(C)=O)C(=O)N1c1cc(Cl)c(Cl)cc1Cl 64510371 RNLMOZFYRJSVBV-UHFFFAOYSA-N 330.598 4.413 30 1 EIEF C=C/C=C/C(=C)c1ccc2c(OC)c(O)cc3c2c1C(=O)C(OC)=C3 238784830 VAKUFMWIQFDRIP-VOTSOKGWSA-N 334.371 4.493 30 1 EIEF N#Cc1c(F)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1F 587509851 XGPYZHMJBGZGFL-LJQANCHMSA-N 339.341 4.422 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C#N)cc2)N1 587734639 SBHGDBUKYVJWCI-QGHHPUGFSA-N 345.215 4.083 30 1 EIEF C#CCOc1c(OC)cccc1[C@@H]1c2ccccc2C[C@@H](C)N1CCC 963233529 UPTFYRQAZMDCRA-VGSWGCGISA-N 349.474 4.453 30 1 EIEF O/N=C(\Cc1ccc(F)cc1)c1nc2ccc(Br)cc2o1 1857642865 SCKNOQIVSFNYES-CPNJWEJPSA-N 349.159 4.150 30 1 EIEF COc1cc(OC)c(C=CC(=O)c2ccccc2)cc1Br 2356306083 CNGUTMPJCQUOJI-UHFFFAOYSA-N 347.208 4.362 30 1 EIEF COC(=O)[C@]1(CCc2ccoc2)[C@H](C)CC[C@@H]2C(C)=CC(=O)C[C@]21C 2356671408 YHNNDIILNMXEKJ-SKBHOOIQSA-N 344.451 4.343 30 1 EIEF C=C(C)O[C@@H]1C[C@@]2(C)OC(C)(C)[C@H]1C[C@@H]1[C@H](C)C[C@@H](OC(C)=O)[C@@H]12 2356771228 SKURGYLNNGVEJH-HMOYYHSFSA-N 336.472 4.087 30 1 EIEF COc1ccc(C(=O)Oc2ccc(/C=C3\CCCCC3=O)cc2)cc1 27324557 TYGIXEIAJFJNGJ-SAPNQHFASA-N 336.387 4.441 30 1 EIEF COc1ccc(Oc2nc(C)ccc2/C(=N/O)Nc2ccccc2)cc1 72186560 YJUVIRKAVVAUTD-UHFFFAOYSA-N 349.390 4.439 30 1 EIEF CCOC(=O)c1sc(N/N=C(\C)c2cccc(Cl)c2)nc1C 96932359 QUTYCERHMJSUCI-GIJQJNRQSA-N 337.832 4.118 30 1 EIEF CC1=NC(C)=C(C(=O)OC(C)(C)C)[C@H](c2ccc(F)cc2)[C@@H]1C#N 169724002 ORSRILAOERIICK-NVXWUHKLSA-N 328.387 4.139 30 1 EIEF C=C1C[C@@]23CCN(CC4CC4)[C@@H](Cc4ccc(OC)cc42)[C@@H]3[C@H]2C[C@H]12 473240696 MIYBYZNIJWWTMD-RNTGTLJKSA-N 335.491 4.186 30 1 EIEF N#Cc1cc(-c2nc3cc(Br)cc(Cl)c3[nH]2)ccc1O 587187947 KYNKSQDVXPDNDS-UHFFFAOYSA-N 348.587 4.223 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(CC(=O)O)cc1Cl 587900841 REZFDAXSJNRXRU-UHFFFAOYSA-N 335.186 4.029 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc2nccc(C(=O)O)c2s1 587921301 VMNCHSDCUPOVHG-UHFFFAOYSA-N 343.791 4.056 30 1 EIEF CC1=C2C=C3CC[C@@H]4C(C)(C)/C(=N/O)CC[C@@]4(C)[C@@H]3C[C@H]2OC1=O 1857763066 CNPJPTMSZBLCLU-RSRCWHGMSA-N 329.440 4.241 30 1 EIEF CCCCCCCC=CC(=O)N1C(O)=C(C(C)=O)C(=O)[C@@H]1CC(C)C 2356458641 QHXAUDQIMHYILR-INIZCTEOSA-N 349.471 4.088 30 1 EIEF C=C1CC[C@@H](C)[C@@](C)(CCC2=CCOC2=O)CC=CC=C1C(=O)OC 2356701093 UAYXKLJOJBUGGL-IIBYNOLFSA-N 344.451 4.288 30 1 EIEF C=C1CC[C@@H](OC(=O)C(C)=CC)[C@@]2(C)CC[C@@H](C(=C)C(=O)O)C[C@@H]12 2356786099 YYBIQPSNXWPNKH-YZLZLFLDSA-N 332.440 4.278 30 1 EIEF C=C1C(=O)C[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)CCC=C(C)C[C@@H](O)[C@@H]12 2356859444 SUROFHGUPZPNRI-DARKYYSBSA-N 330.468 4.123 30 1 EIEF C=C(C)[C@@H]1Cc2c(cc(OC)c3c2O[C@H](c2ccccc2)C[C@H]3O)O1 14439324 YSSBMAXDHVQWJV-IKGGRYGDSA-N 338.403 4.132 30 1 EIEF biogenic CCCCCCCCCCC(C)(C)C(=O)N[C@H]1CCCCNC1=O 42875501 ZFZLJMLRYQQQJX-KRWDZBQOSA-N 338.536 4.328 30 1 EIEF CC[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]21C=CC(=O)O1 261112037 IECGUXKNALUNRX-TVASPAASSA-N 338.447 4.146 30 1 EIEF Cc1cc(C)nc(SC2=C(O)C[C@H](c3ccccc3)CC2=O)n1 299833487 OVRJLZAAKASFCK-AWEZNQCLSA-N 326.421 4.102 30 1 EIEF COc1cc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)cc(Cl)c1O 587046419 TUVFTHJDYVULQM-UHFFFAOYSA-N 334.162 4.123 30 1 EIEF Cc1ccc2c(ccc3nc(C#Cc4ccc([N+](=O)[O-])c(C)c4)[nH]c32)n1 587262616 VBDFIZVKFJFLSC-UHFFFAOYSA-N 342.358 4.036 30 1 EIEF N#Cc1ccc2c(C(=O)c3cccc(Br)c3)coc2c1 587278471 HISUUUOLZRSPHD-UHFFFAOYSA-N 326.149 4.298 30 1 EIEF CC[C@H](C)c1ccc2[nH]c(-c3cccc(C(=O)OC)n3)c(C#N)c2c1 587643907 KIIOSFRFZWXLKC-LBPRGKRZSA-N 333.391 4.402 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(C)C)c(C=O)c1 587902569 YUYVQCKAOZETAV-UHFFFAOYSA-N 328.795 4.348 30 1 EIEF CC(=CC(=O)O)CC[C@@H]1[C@H](C=O)CC[C@@H]2C(C)(C)C(=O)CC[C@@]21C 2356578194 IIXVPQNKGDRLOT-QCBUCWTNSA-N 334.456 4.034 30 1 EIEF Clc1ccc(/N=C/c2ccc3cc2OCC#C/C=C\C#CCO3)cc1 28901213 OBXUMOSFCLLQQL-XBOPCEOXSA-N 347.801 4.425 30 1 EIEF CCCCCCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F 36079985 JUVLUOYDHJEJIQ-UHFFFAOYSA-N 344.439 4.454 30 1 EIEF in-vivo C/C(=N/Nc1nc(-c2ccc(F)cc2F)cs1)c1ccncc1 95580016 CKNLZDKXQKBLJR-FBHDLOMBSA-N 330.363 4.319 30 1 EIEF C=CCc1cccc2nc([C@@H](CN)Cc3ccc(Cl)cc3)[nH]c12 587068773 DELGIVJPIKINFQ-OAHLLOKOSA-N 325.843 4.230 30 1 EIEF CCCc1c(O)ccc2c1O[C@H]([C@@H](C#N)c1ccc(C)cc1)CC2=O 587467711 GLFZLPNDLRKMRG-PXNSSMCTSA-N 335.403 4.294 30 1 EIEF CCCc1c(O)ccc2c1O[C@]1(CCC3=CC(=O)CC[C@@]31C)CC2=O 587486113 WZFGPFVMFJIRSJ-LEWJYISDSA-N 340.419 4.138 30 1 EIEF N#Cc1ccc(C(=O)c2c(C(F)(F)F)[nH]c3cc(F)ccc23)cc1 587634329 ZDTDEBHROZUUIX-UHFFFAOYSA-N 332.256 4.428 30 1 EIEF COc1ccc(-c2cccc(-c3nc4cccc(C#N)c4[nH]3)c2)cc1O 587786642 MXWSAILLAMWVFV-UHFFFAOYSA-N 341.370 4.483 30 1 EIEF CCc1nc(-c2cccc(C#Cc3cc(Cl)ccc3OC)c2)no1 587905315 QEZRYGQWAOREEJ-UHFFFAOYSA-N 338.794 4.361 30 1 EIEF COC[C@@H](OC)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906227 VNEBYIIUYDBBDU-LJQANCHMSA-N 330.811 4.082 30 1 EIEF CC[C@H](C)/N=C(\O)[C@H]1c2ccccc2C(=O)N1Cc1ccc(C)cc1 427205 PZFFKATUWQGKSG-HNAYVOBHSA-N 336.435 4.447 30 1 EIEF N#Cc1ccc(CNc2ccc3[nH]c(=O)c4ccccc4c3c2)cc1 136861397 SYJSCCAPTQDXOG-UHFFFAOYSA-N 325.371 4.165 30 1 EIEF CC(C)n1nc(C(F)(F)F)cc1C(=O)c1coc2cc(C#N)ccc12 587278258 LPPUTXUVPVJTTE-UHFFFAOYSA-N 347.296 4.332 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc(F)c(Cl)c1)O2 587381791 LFTCHBLJVFNBOU-GOSISDBHSA-N 344.773 4.144 30 1 EIEF C=C[C@H]1CN2CC[C@@H]1C[C@H](F)[C@H]2c1ccnc2ccc(OC)cc12 1857576643 MTZOFCOKBCBKFS-ZSQPIZSOSA-N 326.415 4.150 30 1 EIEF N=c1c2c([nH]c3ccccc13)CC/C(=C\C=C\c1ccccc1)C2=O 1857650867 AIKAAVJWLDJXDL-FYGXEABWSA-N 326.399 4.416 30 1 EIEF COc1cc(OC)c(C(=O)/C=C/c2cccc(Cl)c2)cc1OC 72107557 ADRNRIXUGADWCT-BQYQJAHWSA-N 332.783 4.262 30 1 EIEF N#Cc1ccccc1-c1ccc(-c2nc3ccncc3c(O)c2C#N)cc1 73315643 KLULJQJGHMJEMB-UHFFFAOYSA-N 348.365 4.413 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(OC(C)C)c1 587903822 QHZOLTSQWWTJDR-UHFFFAOYSA-N 328.795 4.348 30 1 EIEF Cc1ccc(C(=O)/C=C/c2nc3cc(Cl)nc(Cl)c3[nH]2)cc1 587967523 OLNWQOKCEKHHMO-VOTSOKGWSA-N 332.190 4.469 30 1 EIEF Cc1c(CCC#N)c(O)n2c(nc3cc(Cl)c(Cl)cc32)c1C#N 621430832 XBZVZPGYNQROIW-UHFFFAOYSA-N 345.189 4.136 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)C[C@@H](OC(=O)C(C)=CC)C=C(C)CC[C@@H]12 2356481975 DCXOHMAYUCNKNU-OKZBNKHCSA-N 330.424 4.039 30 1 EIEF CC1(C)C(=O)CC[C@@H]2C1=CC(=O)[C@H]1[C@]3(C)CCC(=O)[C@@]3(C)CC[C@]21C 2356685707 BIPCUQFYNZSNMY-WQXYHJGOSA-N 342.479 4.293 30 1 EIEF S=c1[nH]nc(-c2ccccn2)n1/N=C\c1cccc2ccccc12 12485442 CAUHODLBUAUUDW-NDENLUEZSA-N 331.404 4.038 30 1 EIEF C=C(C)[C@H]1Cc2c(cc(OC)c3c2O[C@@H](c2ccccc2)CC3=O)O1 15151172 ILWIXDUFMCFWAS-IAGOWNOFSA-N 336.387 4.281 30 1 EIEF biogenic C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCC(CCC#N)CC1 72315835 LLRNGFSFYHDPKW-IYXRBSQSSA-N 337.427 4.001 30 1 EIEF in-vitro COCOc1ccc(C(=O)/C=C/C2=CC[C@H]3C[C@H]2C3(C)C)c(O)c1 299841218 YQAXMZMRBFQMLN-UWNVAXDLSA-N 328.408 4.106 30 1 EIEF C[C@H](Sc1ncccn1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586962992 WCILFNBSJCKTHY-QMMMGPOBSA-N 349.341 4.097 30 1 EIEF CC[C@H](C)[C@@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571644 RDIFLCAMQQQJEY-WSXQUGQNSA-N 337.375 4.052 30 1 EIEF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(C#N)cc1F 587871184 PJTFPUITZWTOLU-UHFFFAOYSA-N 325.318 4.088 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C)nc1Br 587910869 WOKOXCCNTGIKDU-UHFFFAOYSA-N 336.616 4.214 30 1 EIEF CSc1cccc(N/C(=N/Nc2ccccc2Cl)C(C)=O)c1 13473586 UPCBVASPAPILKT-UHFFFAOYSA-N 333.844 4.488 30 1 EIEF CC1(C)O[C@@H]1CC/C=C/COc1cc(=O)oc2cc3occc3cc12 70454995 HCUAHWJLJNTQPG-YWPBOTNQSA-N 340.375 4.432 30 1 EIEF biogenic,in-vitro C=C1C[C@@]23CC[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1C3 73222389 JQQCJMJWAMYCKT-GXVHQLLKSA-N 346.511 4.489 30 1 EIEF C[C@]1(O)CC[C@H]2[C@H]3CC[C@@]45O[C@@H]4c4oncc4C[C@@]5(C)[C@@H]3CC[C@@]21C 253681581 BHMGUHGTRPDBAN-YHUQMZHDSA-N 343.467 4.034 30 1 EIEF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(CC#N)s1)CC2=O 587493829 IABZDSLXCIKAJU-IBGZPJMESA-N 341.432 4.353 30 1 EIEF COc1cccc(CCc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1 587930011 CBPXZKIICRSTRD-UHFFFAOYSA-N 345.324 4.247 30 1 EIEF COc1cc(OC)c2c(c1)OC/C(=C\c1ccc(SC)cc1)C2=O 1857573945 VVVZLBPMRUOLHO-MDWZMJQESA-N 342.416 4.084 30 1 EIEF CC(=CCc1c(C)c(=O)c2ccccc2n1C)CC[C@@H]1OC1(C)C 2356421284 DSXHBOUOVLEJIT-IBGZPJMESA-N 325.452 4.293 30 1 EIEF C=C1CO[C@@H]2C3=CC[C@@H]4[C@H](CC[C@@H]5OC(C)(C)OC[C@@]54C)[C@H]3CC[C@@H]12 2356779912 YUZYSBYSZBQVGR-MNUNRDNFSA-N 344.495 4.482 30 1 EIEF COc1ccc([C@H]2CC(=O)C=C(c3ccc(OC)c(OC)c3)C2)cc1 36382260 HBRHTMVYMRGUDU-MRXNPFEDSA-N 338.403 4.243 30 3 EIEF C#Cc1cccc(Nc2nc(Cl)nc3cc(OC)c(OC)cc23)c1 95561149 TTXPPSWOWRTMRA-UHFFFAOYSA-N 339.782 4.025 30 1 EIEF CC[C@H](C)n1ccnc1/C=C/C(=O)/C=C/c1coc2ccccc2c1=O 473111745 BBFYQUKDSGXRBO-DGEOCDIKSA-N 348.402 4.256 30 1 EIEF N#Cc1ccccc1SCc1nc2c(F)c(F)c(F)c(F)c2[nH]1 586965452 XGFTVXINQXRWDZ-UHFFFAOYSA-N 337.301 4.283 30 1 EIEF Cc1cc(Br)cc2[nH]c(-c3ccc(F)cc3C#N)nc12 587157482 NCRUQHBJRASCJU-UHFFFAOYSA-N 330.160 4.312 30 1 EIEF C[C@@H](C#N)c1cccc(-c2nc3ccc(Br)nc3[nH]2)c1 587187177 DFJXYVLVLSCCGO-VIFPVBQESA-N 327.185 4.014 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Br)ncc1F 587917501 KWUXGACDGGBEQR-UHFFFAOYSA-N 340.579 4.045 30 1 EIEF CCc1cc(C#Cc2cc(Cl)ccc2OC)cc2sc(=N)[nH]c12 587920714 LMTTWKUQRRSWNC-UHFFFAOYSA-N 342.851 4.333 30 1 EIEF C=CC(=C)[C@H](O)C[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]21C 2356397149 IIGPPXIGHDODBE-BBPUYGCGSA-N 332.484 4.432 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2[C@@H](C)C[C@H]1[C@H]3O 2356455302 OFHSUFNHFAYLOW-RREAJHFZSA-N 332.484 4.257 30 1 EIEF CC(=O)C=CC1=C(C)C[C@H](OC(=O)Cc2ccccc2)CC1(C)C 2356802903 WNESWOAHAOZVKK-SFHVURJKSA-N 326.436 4.423 30 1 EIEF COc1ccc([C@]2(C#N)CC[C@@H]3Nc4ccccc4[C@@H]3C2)cc1OC 3112037 TXVHHNWPXMIHBE-DJPFJPOOSA-N 334.419 4.227 30 1 EIEF biogenic C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1cnn(CCC#N)c12 28528633 NSYBMIIRJOTLAW-JBPLPALLSA-N 347.462 4.072 30 1 EIEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)N3[C@@H](C)CC[C@@H]3C)cn2)c1 72183240 HYMQAPQPDYANHU-PXXMEWNWSA-N 339.439 4.499 30 1 EIEF Cc1ccc(C(=O)/C=C/c2cc(C)c3c(c2)[C@@H]2OC[C@@H](CO3)O2)cc1 102926053 JBMONYUBBJYNSD-JTYPSPSMSA-N 336.387 4.006 30 1 EIEF CCc1ccc(-c2nc3cccc(C#N)c3[nH]2)cc1Br 586977974 UKOTZSZVUMVCFK-UHFFFAOYSA-N 326.197 4.426 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](C#N)c1ccccc1Cl)O2 587379107 SPQNIJPCHNFLLY-KUHUBIRLSA-N 340.810 4.262 30 1 EIEF O=C(NO)c1ccccc1Nc1cccc(OCCc2ccccc2)c1 1857602812 FBLMFHFVZWNFOF-UHFFFAOYSA-N 348.402 4.171 30 1 EIEF O=C(O)c1cccc(/C=C/C(=O)c2ccc(O)c(C(F)(F)F)c2)c1 1857610312 OIBPLJZFTPSADC-GQCTYLIASA-N 336.265 4.005 30 1 EIEF C[C@@H]1[C@H](c2ccccc2)O[P@](=O)(O[C@@H](C#N)c2ccccc2)N1C 6019300 GYRYPIPDIMXQEW-XLHDGESOSA-N 342.335 4.468 30 1 EIEF CCCc1c(O)ccc2c1O[C@H](c1ccc(F)c(C#N)c1)CC2=O 587468372 WPDLVRSDFANINW-SFHVURJKSA-N 325.339 4.062 30 1 EIEF CC(C)(CCC#N)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569063 KCIPZCYBDYCEEI-APWZRJJASA-N 337.375 4.052 30 1 EIEF C=CCCCCCCCCCC[C@@H](O)C[C@H](O)CCOC(C)=O 2356611076 HWBSDHZNKUPJQQ-RTBURBONSA-N 328.493 4.139 30 1 EIEF CC[C@@H](C)/N=C(\O)[C@H]1c2ccccc2C(=O)N1Cc1ccc(C)cc1 427204 PZFFKATUWQGKSG-DNVCBOLYSA-N 336.435 4.447 30 1 EIEF COc1ccc2c(c1)C/C(=C/C1CCN(Cc3ccccc3)CC1)C2=O 215460618 CNIWTTNRVIMZIP-MOSHPQCFSA-N 347.458 4.273 30 1 EIEF C=C[C@]1(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H](C(=C)C(=O)O)C[C@H]1C(=C)C 238766662 ZYYGYFSSHRZSCL-AGUIXGIGSA-N 332.440 4.300 30 1 EIEF Cc1c(-c2nc3cccc(C#N)c3[nH]2)cnn1-c1ccc(Cl)cc1 587075102 BBXHNTOPLFPKHR-UHFFFAOYSA-N 333.782 4.249 30 1 EIEF CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C#N)c1ccccc1)CC2=O 587467198 DSMNIYWDMOPKIB-LAUBAEHRSA-N 335.403 4.376 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cnc1C 587903618 VGXPEADXHOHOPM-UHFFFAOYSA-N 336.616 4.214 30 1 EIEF COc1ccc(Cl)cc1C#Cc1csc2cnc(Cl)nc12 587920225 FRYPUBAUFRNCRR-UHFFFAOYSA-N 335.215 4.407 30 1 EIEF CC(C)(C#Cc1ccc(NC(=O)Nc2ccccc2)cc1)CC(=O)O 1857752569 KDEBKODRVQDQNI-UHFFFAOYSA-N 336.391 4.183 30 1 EIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(N)=CC1=O 2356573836 BKWLVIFXGPBQDJ-RKTMXUFFSA-N 327.468 4.096 30 1 EIEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=C[C@H](OC(=O)C(C)=CC)[C@@H]12 2356635046 TVZVGKUKJBIRJK-RCCFBDPRSA-N 330.424 4.039 30 1 EIEF C=CC(C)(C)c1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3)coc12 15121041 PONIGBFVAFAGSR-UHFFFAOYSA-N 338.359 4.040 30 1 EIEF biogenic,in-vitro C(=N/Nc1nc(-c2ccccc2)cs1)\c1ccc(-n2ccnc2)cc1 19632014 FGMXRNKADDMQQZ-CIAFOILYSA-N 345.431 4.442 30 1 EIEF C[C@H]1N=C(S)N(Nc2cccc(Cl)c2)[C@H]1c1cccc(C#N)c1 29326151 FSMKIRVHLJHBKS-BDJLRTHQSA-N 342.855 4.270 30 1 EIEF Fc1c(Br)cc2nc(C#Cc3ccccc3)[nH]c2c1F 587953566 MFDHOPOSHXQLIY-UHFFFAOYSA-N 333.135 4.003 30 1 EIEF CC1=NN(c2ccccc2)C(=O)[C@@]12C(=O)C=CC[C@@H]2c1cccc(C)c1 653747404 IKHISFJIIZLAHH-KNQAVFIVSA-N 344.414 4.017 30 1 EIEF CCN(CC)C1=CC(=O)/C(=C/C=C2/C=Cc3ccccc3N2C)C=C1 1772590953 YXPJLJSKNPNGNF-ZJRYVYPNSA-N 332.447 4.325 30 1 EIEF O=C(/C=C/c1cccs1)c1cc2c(o1)C(=O)c1ccccc1C2=O 1857564040 MPFICVBIEUQUCK-BQYQJAHWSA-N 334.352 4.013 30 1 EIEF C=CC[C@H]1C[C@]2([C@H](C)Cc3ccc(OCC)cc3)OCOC2=CC1=O 1857613107 VQRNVOUUTRDARJ-LDBYXDLTSA-N 342.435 4.056 30 1 EIEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@]1(CO1)C3 2356537783 GHLZBTHHXWBBGL-TWUNARIMSA-N 332.484 4.341 30 1 EIEF O=C(NO)c1ccc2ccccc2c1OCc1cccc(Cl)c1 169328699 SUWGJDGBZHTHAQ-UHFFFAOYSA-N 327.767 4.191 30 1 EIEF Cc1cc(Oc2nccc3[nH]ccc23)ccc1-c1c(C)ncnc1C#N 169705968 AWDPOYJGTNBQTC-UHFFFAOYSA-N 341.374 4.301 30 1 EIEF CCCC#CC#C/C=C/[C@H](CCCCCCCC(=O)OC)OC(C)=O 238773817 QIJROIKSYWAAGJ-MQMQVCBVSA-N 346.467 4.185 30 1 EIEF C#Cc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587818818 KBOBZJPQWVHUSU-BBATYDOGSA-N 344.227 4.193 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(NCc2ccccn2)nc1 587908098 LHXFHKIEAOIZGI-UHFFFAOYSA-N 349.821 4.151 30 1 EIEF CC(C)Oc1cc2c(-c3ccc(C#N)cc3)cccc2cc1C(N)=O 1772648637 IDCYKLUUMJIGRR-UHFFFAOYSA-N 330.387 4.265 30 1 EIEF O=C1C[C@H](c2ccccc2)CC(O)=C1Sc1ccccc1CO 299832410 LVCMJFAOKLPVJD-OAHLLOKOSA-N 326.417 4.187 30 1 EIEF COc1cc2c3c(c1)O[C@@H]([C@](C)(CCC#N)c1ccccc1)[C@@H](C2)C3=O 587431030 XYWVJJVWVZZPMS-MTNREXPMSA-N 347.414 4.073 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)/C=C/N(C)C)s1 587920834 NYLKKUNEPSASCL-ZHACJKMWSA-N 345.851 4.068 30 1 EIEF C#CCOc1c(OC)cccc1[C@H]1c2ccccc2C[C@@H](C)N1CCC 963233525 UPTFYRQAZMDCRA-VGOFRKELSA-N 349.474 4.453 30 1 EIEF C[C@]12C[C@@H]3O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CCC21OCCO1 1857623050 XDGWFGIXONLAIR-SMFWUXHRSA-N 332.484 4.150 30 1 EIEF CO[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)C2=C1C=C(C(C)C)C(=O)C2=O 35824641 PGEGRYFGUKEQBL-XFQAVAEZSA-N 330.468 4.269 30 1 EIEF biogenic,in-vitro CC(C)CCn1ccc(N2CCC(c3ccccc3)CC2)c(C#N)c1=O 43198140 QEVUCHLBYLYULX-UHFFFAOYSA-N 349.478 4.150 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CCC#N)(c1ccc(Cl)cc1)O2 587379389 UMFCJSOYMRKVNZ-LJQANCHMSA-N 340.810 4.395 30 1 EIEF O=C1C=CC(=C2C[C@H](c3ccc(F)cc3)N(c3ccccc3)N2)C=C1 100523560 GDTYOGYJZUORMI-OAQYLSRUSA-N 332.378 4.231 30 3 EIEF CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1C(C)C 49069398 BRYXIXRNTQPSOM-ABTZFFQLSA-N 338.860 4.135 30 1 EIEF N#CC[C@H]1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1 53276478 JGZBONPCLIODFA-KRWDZBQOSA-N 338.476 4.094 30 1 EIEF Cc1cc(=O)oc2ccc(C(=O)/C=C/c3ccccc3Cl)c(O)c12 58506196 RKKNIMOCPQBAFZ-SOFGYWHQSA-N 340.762 4.357 30 1 EIEF CCC(CC)N/C(=N\O)c1ccc(C)nc1Oc1ccc(F)cc1 72184864 DYHOBMUOOYFUAE-UHFFFAOYSA-N 331.391 4.235 30 1 EIEF O=C1/C(=N/Nc2ccccc2Cl)C(O)=Nc2c(Cl)cccc21 96910588 PJEXUHFIWFBWCP-MOSHPQCFSA-N 334.162 4.246 30 1 EIEF C[C@]1(O)CC[C@@H]2[C@H]3CC[C@@]45O[C@@H]4c4oncc4C[C@@]5(C)[C@@H]3CC[C@@]21C 253681575 BHMGUHGTRPDBAN-MCJZOPQLSA-N 343.467 4.034 30 1 EIEF C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CCC#N)CC1 261132644 LLRNGFSFYHDPKW-MGPQQGTHSA-N 337.427 4.001 30 1 EIEF C=CCc1cccc2nc(-c3c(Cl)c(C(F)(F)F)nn3C)[nH]c12 587117174 QFNWDWAAXILZGG-UHFFFAOYSA-N 340.736 4.364 30 1 EIEF C=C(Br)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587671313 QTBDPIJWSWWKFN-SREIQFSDSA-N 349.041 4.072 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c2[nH]cc(C=O)c12 587910996 DGYUJZYWKBJQLS-UHFFFAOYSA-N 339.778 4.051 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(C(=O)OC(C)C)c1 587914700 BPJJKHCNOZMAHE-UHFFFAOYSA-N 346.785 4.453 30 1 EIEF CCCCCCCCNc1cnc(C(=O)NCc2ccccc2)cn1 653782758 RHUQCHWJDWCPKL-UHFFFAOYSA-N 340.471 4.179 30 1 EIEF N#Cc1ccc(-c2ccc3oc(=O)ccc3c2)n1Cc1ccccc1 1772638258 YUDLUCITGSGNRY-UHFFFAOYSA-N 326.355 4.181 30 1 EIEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)C3CCCC3)[C@H](C)[C@H]21 1772638354 LODSOTOPUXKSHU-AWOILWNCSA-N 346.467 4.032 30 1 EIEF Cc1cc(C)n(/C(=N\O)c2ccc(Oc3ccc(Cl)cc3)nc2)n1 72185297 PQXLACYGTFBDTD-FXBPSFAMSA-N 342.786 4.025 30 1 EIEF C#C[C@]1(O)CC[C@H]2[C@@H]3C(=O)C=C4C(Cl)=CCC[C@]4(C)[C@H]3CC[C@@]21C 118917895 IVKVYFCWVLOXRI-FXKKCFSWSA-N 344.882 4.225 30 1 EIEF C=C(C)CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O 238782565 VJOXYSRDFDKJCC-SFHVURJKSA-N 340.375 4.019 30 1 EIEF Cc1ccc([C@H](C)[C@H](O)c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1 586885773 CXWWFQNHGBMAOH-GTNSWQLSSA-N 325.799 4.234 30 1 EIEF COCCCOc1ccccc1C#Cc1cc(Cl)ccc1OC 587903299 ZEWCUZBMABBEOX-UHFFFAOYSA-N 330.811 4.164 30 1 EIEF CC1=CC(=O)C(C(C)C)=C[C@@]12c1ccc(F)cc1C[C@H]1CCCN12 963101759 LUSOITJHNFNGAF-UTKZUKDTSA-N 325.427 4.153 30 1 EIEF COc1cc(O)c(C(=O)C=Cc2ccccc2C(C)C)c(OC)c1 2356449318 IOUMYYINEDYFTK-UHFFFAOYSA-N 326.392 4.429 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)CCC[C@H](C)[C@@H](OC(=O)C(C)=CC)C[C@@H]12 2356504563 WNOPIGGJCNNHEO-LEUOFYLZSA-N 332.440 4.119 30 1 EIEF Cc1cccc(NC(=O)c2ccc(-c3ccc(F)cc3)c(C#N)c2)n1 40430066 PQSAUBAWBUVRJW-UHFFFAOYSA-N 331.350 4.320 30 1 EIEF CCCCCCCN[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 169326356 XUYZMLPPVAFQDW-WRCSORNRSA-N 337.504 4.294 30 1 EIEF Cc1ccc(OCc2nc3cc(C#N)cc(Br)c3[nH]2)cc1 587565347 CDDMXFISAQRASD-UHFFFAOYSA-N 342.196 4.085 30 1 EIEF C=CCc1cccc2nc(CCC(=O)c3cc(C)ccc3OC)[nH]c12 587787204 LKUQTORHOGZOBB-UHFFFAOYSA-N 334.419 4.424 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)c([N+](=O)[O-])c1C 587909001 HIYOOKGLGSMLKM-UHFFFAOYSA-N 337.162 4.013 30 1 EIEF CNC1=CC(=O)C2=C(C1=O)[C@]1(C)CC[C@]3(C)C(C)=CCC[C@H]3[C@]1(C)C2 2356794771 LKNPGRZKFSDVFZ-GFRNBQLOSA-N 339.479 4.111 30 1 EIEF N#C[C@]12CCCC[C@H]1C[C@@H]1CCCC[C@@]1(C#N)N2Cc1ccccn1 13116341 CBZQHICWBVVOJL-JYAXBFRTSA-N 334.467 4.192 30 1 EIEF N#Cc1ccc(O[C@H](c2ccccc2)C2CCNCC2)cc1Cl 13530960 JSIYCDBIJAEPRS-LJQANCHMSA-N 326.827 4.331 30 1 EIEF O=C1C(Cl)=C(Nc2ccccc2)C(=O)c2[nH]c(-c3ccccc3)nc21 29049032 YSZUEWDDUIXQRS-UHFFFAOYSA-N 349.777 4.018 30 1 EIEF COc1ccc2[nH]c(C)c/c(=N/N=C\c3ccc(Cl)cc3)c2c1 33932526 RQKVSRJMCGIKFG-JAIQZWGSSA-N 325.799 4.073 30 1 EIEF COc1ccc(/C=C\C(=O)c2coc3cc(C#N)ccc23)cc1OC 587277900 AQOLACGHOKOURI-DAXSKMNVSA-N 333.343 4.218 30 1 EIEF C=CCn1nc(C)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1C 587516014 QIVKTEGHIOSSOU-LJQANCHMSA-N 336.435 4.271 30 1 EIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@H]1[C@@H](O)C(C)=CC2=O 2356716362 KNKNDFJJDANQJU-IMLMONIGSA-N 344.495 4.203 30 1 EIEF COc1ccc(OC)c(N=C2c3ccccc3C(=O)c3ccccc32)c1 72106205 QGSYWWBSJNUXNK-UHFFFAOYSA-N 343.382 4.417 30 1 EIEF O=C1c2ccccc2C(=Nc2ccc3c(c2)OCO3)c2ccccc21 72106668 UTOGHVGNGNELCX-UHFFFAOYSA-N 327.339 4.129 30 1 EIEF CC1=NC(C)=C(C(=O)OC(C)(C)C)[C@](C)(c2ccc(F)cc2)[C@H]1C#N 169724008 MOBKRQOAAVLHRL-OXJNMPFZSA-N 342.414 4.313 30 1 EIEF CCCc1c(O)ccc2c1O[C@H](c1c[nH]c3ccc(C#N)cc13)CC2=O 587480134 CJTVAEKCTSJOOD-FQEVSTJZSA-N 346.386 4.404 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)/C=C/N(C)C)cc1 587904906 CNHPBXANVIZMFO-OUKQBFOZSA-N 339.822 4.006 30 1 EIEF COc1cc2c(c(OC)c1OC)C/C(=C\c1cccc3[nH]ccc13)C2=O 653858653 OITKGYONTOHEDY-UKTHLTGXSA-N 349.386 4.016 30 1 EIEF CCCCCCCCCCc1ccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)cc1 1772588528 AVZCFCKDKZNMPU-FSSWDIPSSA-N 347.543 4.389 30 1 EIEF C=C[C@]1(C)CC[C@]2(O1)[C@H](C)C(=O)C[C@@H]1[C@@](C)(C(=O)OC)CCC[C@@]12C 2356686220 XMRLCBFWUCMSNW-IXZLMXQOSA-N 348.483 4.075 30 1 EIEF CC1(O)CCN(CCCC(C#N)(c2ccccc2)c2ccccc2)CC1 13674271 QFIUGKSNPZWDNR-UHFFFAOYSA-N 348.490 4.123 30 1 EIEF C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CCC=O)CC[C@]12O 13809029 SFXNZLSNYWSHPW-MMPLWAHZSA-N 348.527 4.100 30 1 EIEF COc1ccc2nccc(N/N=C/c3ccc4ccccc4n3)c2c1 29135340 XJQJVRDAKGHXRC-LPYMAVHISA-N 328.375 4.238 30 1 EIEF CCCc1c(O)ccc2c1O[C@@H](c1c[nH]c3ccc(C#N)cc13)CC2=O 587480137 CJTVAEKCTSJOOD-HXUWFJFHSA-N 346.386 4.404 30 1 EIEF CCn1cnc2cc(C#Cc3cc(Cl)ccc3OC)c(F)cc21 587917712 ORIPLMVPJIMWGH-UHFFFAOYSA-N 328.774 4.257 30 1 EIEF C#C[C@H]1CN2CC[C@H]1C[C@H]2CN(Cc1ccccc1)Cc1ccccc1 2356873338 YGGABIIDQOOCOT-HJOGWXRNSA-N 344.502 4.032 30 1 EIEF COc1cc(/C=C/C(=O)/C=C/c2sccc2C)cc(OC)c1OC 72107818 QMRFJZVRKSOXER-BSWSSELBSA-N 344.432 4.378 30 1 EIEF CCCCCCCC[C@@H]1C[C@H](OC)Cc2[nH]c(C)c(OC)c(=O)c21 85886077 FSEQLQMBWXBGAW-CVEARBPZSA-N 335.488 4.487 30 1 EIEF COc1cccc(NC(=S)N/N=C2\C[C@@H]3CC[C@@]2(C)C3(C)C)c1 100534948 UHLHPOAKYMBUPI-SIMNMAIHSA-N 331.485 4.184 30 1 EIEF C/C(=N/O)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 253791514 SLYPLXIICAIYLS-SJAZYEPNSA-N 343.467 4.164 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(C)(C)S)N1 587847823 YOWNJURWTFSWJK-VFZGTOFNSA-N 346.309 4.436 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(C(=O)O)c1Cl 587915249 MQVMCTIXJASJEV-UHFFFAOYSA-N 339.149 4.239 30 1 EIEF C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)OC)CCC[C@]3(C)[C@H]2C[C@H]1O 238780727 BSMXGJOGRNXRNP-GQENOEBFSA-N 332.484 4.265 30 1 EIEF C[C@]12CC[C@@H]3C4=CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@@]21CCC(=O)O1 253809400 YNPKYBDWUNXLBC-AJGRXUDCSA-N 326.436 4.124 30 1 EIEF COc1cc(O)c(C(=O)/C=C/c2ccccc2C(C)C)c(OC)c1 299861661 IOUMYYINEDYFTK-MDZDMXLPSA-N 326.392 4.429 30 1 EIEF N#Cc1nc(Cl)cc2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c12 587085135 OLQDHXJIJJKBGG-UHFFFAOYSA-N 340.173 4.352 30 1 EIEF CCCCCCCCCCCC=CC[C@H](COC[C@H](O)CO)OC 2356458896 VFDINTHTYMZZND-WOJBJXKFSA-N 344.536 4.238 30 1 EIEF C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)C(C)=CC)[C@@H]2C1 2356458996 XZOUGSIJROFAMB-PLMTUMEDSA-N 346.467 4.368 30 1 EIEF COC(=O)C(C)=C1CCC(C)=CCC[C@]2(C)O[C@H]2CCC(C)=CC1=O 2356802135 RWTISGNHVIHKLK-FPOVZHCZSA-N 346.467 4.449 30 1 EIEF COc1ccc(C2=CC(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)cc1 36388273 GAURFWDGUNUEMB-QGZVFWFLSA-N 338.403 4.243 30 3 EIEF COC1=Cc2c(cc(OC)c3cc(C)c(OC)cc23)C(C)(C)C1=O 14815172 SVSYTLDPFSIEJY-UHFFFAOYSA-N 326.392 4.013 30 1 EIEF biogenic,in-vitro COC(=O)c1cc(C)n(/C(=N\c2ccc(C)cc2)c2ccc(C)cc2)n1 29318096 MEJGXCGZTCNTHL-XDOYNYLZSA-N 347.418 4.222 30 1 EIEF CCC(CC)N/C(=N\O)c1ccc(C)nc1Oc1cccc(F)c1 72180765 UTUBPYPTTLCZNQ-UHFFFAOYSA-N 331.391 4.235 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/C(=O)OC)CC/C=C(\C)CC[C@@H]12 169303594 APOQWKMQOYCBGK-BDUDRDMBSA-N 344.451 4.430 30 1 EIEF C#CCOc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587525961 WXSLGOSPYARLHF-OAQYLSRUSA-N 332.399 4.284 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc2ccc([N+](=O)[O-])cc2c1 587910112 KJHRKXVDWBWYSW-UHFFFAOYSA-N 338.750 4.205 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(O)ccc1OC(F)(F)F 587915704 YYAVKLREKMWAJJ-UHFFFAOYSA-N 342.700 4.353 30 1 EIEF C[C@H]1[C@@H]2CC[C@H]3[C@@H]4C(=NO)C=C5C=CCC[C@]5(C)[C@H]4CC[C@@]32CN1C 2356435110 RMQJIPPPSVTITL-UNKHKKSXSA-N 340.511 4.486 30 1 EIEF CC(C)(Oc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1)C(=O)O 62241517 AICGQCAOHPDKQH-LFYBBSHMSA-N 344.794 4.478 30 1 EIEF CON=C(c1ccon1)c1ccccc1COc1ccc(C)c(C)c1 472820242 JDXUUFONPCGUAJ-UHFFFAOYSA-N 336.391 4.269 30 1 EIEF C[C@@]12CCC(=O)C=C1CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587529555 PFGMSVROGMBXSD-FGZHOGPDSA-N 336.431 4.359 30 1 EIEF C=C(CN(CC)CC)[C@@]1(c2ccccc2)CC2(CCCC2)C(=O)O1 1640715 GAHVIFHJGZDKLS-OAQYLSRUSA-N 327.468 4.287 30 1 EIEF CCn1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21 6831908 VSWQNKNDSMOIIO-UHFFFAOYSA-N 345.431 4.163 30 1 EIEF CC1=C(C)C2=CC(=O)c3c(O)c4c(c(O)c3[C@]2(C)CC1)OC[C@H]4C 13300194 YOJNWDYXALZJGT-CFMSYZGJSA-N 326.392 4.104 30 1 EIEF biogenic COc1cc2[nH]c(Cc3ccccc3)c(C#N)c2cc1-c1cnco1 13488737 OMURDLKZQFOTPN-UHFFFAOYSA-N 329.359 4.294 30 1 EIEF C=C1CC[C@H]2C(=O)O[C@H](c3ccoc3)C[C@]2(C)C/C=C\C=C/1C(=O)O 85696294 CWQAKZVVQWOLKL-PTIGVWBYSA-N 342.391 4.197 30 1 EIEF COC(=O)C1=CCC[C@H]2[C@@]1(C=O)CC[C@@H](C)[C@]2(C)CCc1ccoc1 238761067 AJHNDQNRUYYWRP-DPDLHNOKSA-N 344.451 4.343 30 1 EIEF C=C1[C@H](O)[C@@]23CC[C@@H]4[C@@](C)(C(=O)OC)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 238770544 YTLCFXIFEIWKEL-QYJWQHQMSA-N 332.484 4.099 30 1 EIEF C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C(=O)C=[N+]=[N-])CC[C@H]12 253780577 LCUJWGFEKPBUNF-VQBCACJISA-N 340.467 4.004 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc2cc(CO)sc12 587921281 UZQDZWRNZUETOX-UHFFFAOYSA-N 328.820 4.455 30 1 EIEF C=C1C(=O)O[C@@H]2C[C@H](C)C(CC[C@H](C)OC(=O)[C@H](C)CC)=CC[C@@H]12 2356539745 ZBGWIMSBDXFNEF-PUQNWLDYSA-N 334.456 4.199 30 1 EIEF COC(=O)C1=CC=C(C(C)C)CCC(C)=CC[C@H](O)[C@]2(C)O[C@@H]2CC1 2356802416 SEUNZKDRGIBKTO-ZVDOUQERSA-N 348.483 4.097 30 1 EIEF CCC(C)(C)Nc1c(C#N)cnc2cnc(NCc3cccnc3)cc12 28827310 DOJQARQXHOCGLK-UHFFFAOYSA-N 346.438 4.109 30 1 EIEF CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Cl)c(Cl)c2)C[C@@H]1C 40873224 APFNHKCTTYSMBW-VFZGTOFNSA-N 342.222 4.077 30 1 EIEF N#Cc1cc(-c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)ccc1O 587189147 YWRXYQVVFOTJCU-UHFFFAOYSA-N 342.358 4.182 30 1 EIEF COc1cc2c3c(c1)O[C@](CCCC#N)(c1ccc(C)cc1)[C@@H](C2)C3=O 587430168 SBXGIKTYJHDPFF-PGRDOPGGSA-N 347.414 4.340 30 1 EIEF CCOc1cc([N+](=O)[O-])ccc1C#Cc1cc(Cl)ccc1OC 587900212 KSRZKKBKCDQXQY-UHFFFAOYSA-N 331.755 4.055 30 1 EIEF C=CCn1c(N=Nc2c(O)[nH]c3ccccc23)nc2ccccc2c1=O 617960029 LJZYWIZWWBRHDZ-UHFFFAOYSA-N 345.362 4.185 30 1 EIEF Cc1c([C@](O)(c2ccco2)C(F)(F)F)ccc(C#N)c1C(F)(F)F 653876531 BBMHFIQLGKNLOC-ZDUSSCGKSA-N 349.230 4.277 30 1 EIEF Cc1cc(-c2c(-c3ccccc3)c3cc(C#N)ccc3[nH]c2=O)on1 29126751 XWTSEAVOHNVHIO-UHFFFAOYSA-N 327.343 4.030 30 1 EIEF CCCCCCCCCCCCCC(=O)[C@H]1O[C@H]1C(=O)N(C)C 43910346 JYWYRXRTYUWTCV-QZTJIDSGSA-N 325.493 4.112 30 1 EIEF C#Cc1cccc(Nc2ncnc3[nH]c(CCc4ccccc4)cc23)c1 49116534 RUBUJOVRIQWQIZ-UHFFFAOYSA-N 338.414 4.468 30 1 EIEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1 261125015 KAVBXXNJZQGZIT-VOGOXDQFSA-N 340.463 4.060 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(C(=O)NC(C)C)c1 587916137 CXIUDTNEUCQGNX-UHFFFAOYSA-N 345.801 4.026 30 1 EIEF Cc1c(C#N)c(=O)oc2cc(OCc3ccc(Cl)cc3)ccc12 1772598556 NPFLYKNCEWYOLO-UHFFFAOYSA-N 325.751 4.206 30 1 EIEF COc1c2c(cc(O)c1C(=O)/C=C/c1ccccc1)OC(C)(C)C=C2 14615957 MUPBTLMABJJBPD-MDZDMXLPSA-N 336.387 4.481 30 1 EIEF CCCCCCCCOc1ccc(C(=O)CSCC(=O)O)cc1 261129326 KUPMJHZHEHUJGZ-UHFFFAOYSA-N 338.469 4.426 30 1 EIEF N#Cc1cc(Br)c2nc(-c3ccc(CN=O)cc3)[nH]c2c1 587190912 UTRPALWRFVSQLY-UHFFFAOYSA-N 341.168 4.130 30 1 EIEF N#Cc1c(-c2ccc(OC(F)F)cc2)[nH]c2c(C(=O)O)cccc12 587637388 HZELHPMEPRKZDL-UHFFFAOYSA-N 328.274 4.006 30 1 EIEF C#C[C@@H]1CCC[C@]2(C1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587817032 HICYEFOSKUPIHD-XWCIJXRUSA-N 336.248 4.141 30 1 EIEF C#Cc1ccccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587819275 LOWHKFVSDOGMOY-BBATYDOGSA-N 344.227 4.193 30 1 EIEF C=C1C=C2[C@H](CCO)C[C@H]3[C@H](CCC[C@H]3CO)[C@]2(C)[C@@H]2[C@@H]1C2(C)C 2356420915 RNFZOCGIKSGVAV-WDGOKSOZSA-N 330.512 4.188 30 1 EIEF C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)C[C@@H](O)C[C@@]2(C)C(=O)OC 2356653598 LZXFMXAQLYNMRU-FJWRRNOESA-N 332.484 4.432 30 1 EIEF Oc1ccc(/N=C(/Cc2ccc(F)cc2)c2ccc(O)c(O)c2)cc1 49777866 VNODVEUMLOSDSX-PYCFMQQDSA-N 337.350 4.306 30 1 EIEF CC(C)=CC[C@H]1O[C@@]1(C)[C@H]1CC[C@](C)(NC=O)[C@H]2CCC(C)=C[C@@H]21 238784624 OCXBKSJFMOEHSW-OLGWUGKESA-N 331.500 4.387 30 1 EIEF CC(=O)[C@H]1[C@H](C#N)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 254080480 VSBHRRMYCDQLJF-SCZXZNJBSA-N 341.495 4.265 30 1 EIEF CSC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 6067847 FDHUZZLLTRFCDB-VDWQKOAOSA-N 332.509 4.431 30 1 EIEF CCC(CC)N/C(=N\O)c1ccc(Oc2ccc(C)cc2C)nc1 72141210 QODFEBNCDBYQJA-UHFFFAOYSA-N 327.428 4.405 30 1 EIEF CCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 100885689 POEQJXMZRAIOBX-KRWDZBQOSA-N 336.472 4.404 30 1 EIEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(C)cc1 104071146 PJQGYPXMDOOCJS-CIJMEZBMSA-N 325.408 4.366 30 1 EIEF O=C(/C=C/c1ccccc1)c1cccc2c1C(=O)c1ccccc1C2=O 299826328 ZBFJGSXPQKKWLF-BUHFOSPRSA-N 338.362 4.358 30 1 EIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS)(C(C)(C)C)N1 587842184 DLBXZDZJQBIEFW-VFZGTOFNSA-N 346.309 4.294 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@H](N)CC(C)(C)O2 587909330 SSTUYZZSYVRPMF-QGZVFWFLSA-N 341.838 4.309 30 1 EIEF C[C@H](Cn1cc(Cl)cn1)c1nc(-c2ccc(C#N)cc2)cs1 587921511 AWPYWYFEGNKZAI-LLVKDONJSA-N 328.828 4.335 30 1 EIEF C=C(C)[C@@H]1CC=C([C@@H]2CC[C@](C)(NC=O)[C@H]3CCC(C)=C[C@H]32)CO1 2356405534 WFPKOHOITURHCT-SXYSDOLCSA-N 329.484 4.165 30 1 EIEF CCCCC[C@@H]1O[C@H]1[C@H](O)C=CCC=CCC=CCCCC(=O)O 2356425482 FMRVHRPEVIVXKX-HBFSDRIKSA-N 336.472 4.399 30 1 EIEF C=CC=CC(=C)c1ccc2c(OC)c(O)cc3c2c1C(=O)C(OC)=C3 2356569250 VAKUFMWIQFDRIP-UHFFFAOYSA-N 334.371 4.493 30 1 EIEF CC(C)C[C@@H]1CC(c2ccc(C(=O)O)cc2)=NN1c1ccc(C#N)cc1 58574715 LHKJKDCBPKTPDW-LJQANCHMSA-N 347.418 4.286 30 1 EIEF C[C@@H](C(=O)O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(Cl)cc1)C2 169321524 AFTZJZBYTAAJPL-OXFWXOROSA-N 326.779 4.351 30 1 EIEF N#Cc1c(-c2cccc3c2OCCO3)[nH]c2ccc(F)c(Cl)c12 587630020 DJDVQCFYGRPJDF-UHFFFAOYSA-N 328.730 4.270 30 1 EIEF CCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1CO 587902469 WBVSTGOSSRTHOK-UHFFFAOYSA-N 330.811 4.030 30 1 EIEF COc1ccc(Cl)cc1C#Cc1csc2c(Cl)ncnc12 587920984 OSLLDNWATVDZAR-UHFFFAOYSA-N 335.215 4.407 30 1 EIEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CC[C@H]4C[C@@]3(CC[C@@H]12)C[C@@]41CO1 2356537784 GHLZBTHHXWBBGL-WOTLXCKDSA-N 332.484 4.341 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)CCC=C(C)CC[C@@H]12 2356664574 APOQWKMQOYCBGK-RBUKOAKNSA-N 344.451 4.430 30 1 EIEF N#Cc1c(-c2ccncc2)n[nH]c1Nc1ccc(C(F)(F)F)cc1 13781042 KGXAGZGUYFOSIY-UHFFFAOYSA-N 329.285 4.106 30 1 EIEF COc1ccc2c(c1)O[C@@H](c1ccccc1)/C(=C/c1ccncc1)C2=O 25996600 QMWQUOJVPMTHBL-JJEHFPDLSA-N 343.382 4.490 30 1 EIEF O=C(O)CCCC#CC#C/C=C\CC/C=C\C#C/C=C/Br 38493949 KQTFPHGJDWNEQY-XDFFDICSSA-N 345.236 4.053 30 1 EIEF N/C(=N/c1ccc(Cl)cc1)c1ccccc1OCc1ccncc1 40568643 NERKZVPIHWRGNZ-UHFFFAOYSA-N 337.810 4.351 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](C#N)c1ccc(Cl)cc1)O2 587377020 FROORSQQJZVZNY-DNVCBOLYSA-N 340.810 4.262 30 1 EIEF N#Cc1ccc2c(c1)[C@@]1(CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587507859 UHBMCHYWWZXGJJ-JOCHJYFZSA-N 329.399 4.244 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(Br)cccc1C=O 587901510 GFOIHCGPGIVGDP-UHFFFAOYSA-N 349.611 4.323 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(OC[C@@H]2CCCO2)cc1 587907033 CETSDXWSQBIVKC-IBGZPJMESA-N 342.822 4.306 30 1 EIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)C=[N+]=[N-] 1857536670 LCUJWGFEKPBUNF-FJEWGBTGSA-N 340.467 4.004 30 1 EIEF CC(C)=CCC[C@H](C)C1=C(OC(=O)CC(C)C)C(=O)C(C)=CC1=O 2356378673 SOAYZLBUJIMSNM-AWEZNQCLSA-N 332.440 4.310 30 1 EIEF C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]1(C)[C@@H](C[C@@H]3OC(C)=O)C(C)(C)CC[C@H]1O 2356581267 QKHDLDUUJNERQH-FZCMBLEOSA-N 346.511 4.488 30 1 EIEF C=C1C[C@H](O)[C@@H](C)[C@@](C)(CCc2ccoc2)CC=CC=C1C(=O)O 2356606284 JWDPFPISPHBQDH-MOXGXCLJSA-N 330.424 4.133 30 1 EIEF COC(=O)C(C)=C1CCC(C)=CCC[C@]2(C)O[C@@H]2CCC(C)=CC1=O 2356802134 RWTISGNHVIHKLK-CTNGQTDRSA-N 346.467 4.449 30 1 EIEF CCCCCCCCCCCCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O 71340330 PNLHEUSLQSRYIO-USTZCAOPSA-N 335.488 4.070 30 1 EIEF C=C(C)[C@@H]1CC[C@@]23C[C@@H](CC[C@@H]2[C@]1(C)CCC(=O)OC)C(=C)C3=O 95099047 USEXTQQYAGYNSQ-JDYRRTIPSA-N 330.468 4.474 30 1 EIEF biogenic,in-vitro C[C@H]1Cc2cc(Br)c(F)cc2[C@H](CCC#CC2CC2)N1 587817952 FTGAJHXLCLQCDD-GTNSWQLSSA-N 336.248 4.357 30 1 EIEF CCc1cc(C#Cc2cc(Cl)ccc2OC)cc(NC(C)=O)c1 587904070 AIMVUJQVCBMVCU-UHFFFAOYSA-N 327.811 4.269 30 1 EIEF O=C1CS/C(=N\N=C2CCCC2)N1Cc1cccc2ccccc12 653780424 ZZVVWWQMDHBMRA-VZCXRCSSSA-N 337.448 4.201 30 1 EIEF CCCCCCCCC(=O)N1Cc2ccc(O)c(OC)c2NC1=O 36351947 VBTMRYCKFCPUSL-UHFFFAOYSA-N 334.416 4.026 30 1 EIEF CCCCCCCCCCO[P@](=O)(O)COCC[N+](C)(C)C 43393586 PFZHOGZCMDCUEH-UHFFFAOYSA-O 338.449 4.009 30 1 EIEF COC(=O)Cc1cc(C#Cc2cc(Cl)ccc2OC)ccc1Cl 587902356 SEWDQEGXAXRAPH-UHFFFAOYSA-N 349.213 4.117 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(N2CC(C)(C)C2=O)c1 587905321 QQHRMMOZPHKQJX-UHFFFAOYSA-N 339.822 4.121 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C2=CCN(C)CC2)cc1 587906533 JKUFFVTUFXIUBP-UHFFFAOYSA-N 337.850 4.467 30 1 EIEF C[C@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@]2(O)C#CCl 606573471 KEOBKPHJNAILCW-ZGXWSNOMSA-N 330.855 4.123 30 1 EIEF biogenic CC1=NN(c2ccccc2)C(=O)[C@]12C(=O)C=CC[C@H]2c1cccc(C)c1 653740635 IKHISFJIIZLAHH-SIKLNZKXSA-N 344.414 4.017 30 1 EIEF C=C[C@]1(C)CCC2=C(C1)[C@H](O)C[C@@H]1[C@@](C)(C(=O)OC)CCC[C@]21C 2356435827 PYHBJCJOQMKMQF-ZVXZJYCBSA-N 332.484 4.410 30 1 EIEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@]2(O)C(=O)CC[C@]21C 2356460759 IIJNLYZZSXXPOF-BRLCIWJLSA-N 344.495 4.084 30 1 EIEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)[C@@H](OC(=O)C(C)=CC)CCC(=C)[C@H]2C1 2356786097 YYBIQPSNXWPNKH-WWNBULGVSA-N 332.440 4.278 30 1 EIEF CC(=CCC[C@]12CC(=O)O[C@H]1O2)CCC=C(C)C[C@H](O)CC(C)C 2356786992 BDYLCTZYVUWJIV-HOJAQTOUSA-N 336.472 4.279 30 1 EIEF COc1ccc(N=Cc2ccc(N(CCC#N)CCC#N)cc2)cc1 254104200 ZBUQTHHDOXDXHP-UHFFFAOYSA-N 332.407 4.080 30 3 EIEF Cc1cc(/N=C(\NCC(C)C)Nc2nccs2)c2ccccc2n1 1842136 BQNYRSQECCGKND-UHFFFAOYSA-N 339.468 4.345 30 1 EIEF Cc1nc(C(F)(F)F)c(C(=O)c2coc3cc(C#N)ccc23)s1 587279070 ZCWWOFZHUMQJDU-UHFFFAOYSA-N 336.294 4.319 30 1 EIEF C#CCOc1ccc(-c2nc3cc(Br)ccc3[nH]2)cc1 587564895 YSVOVNRQBHJUFK-UHFFFAOYSA-N 327.181 4.004 30 1 EIEF CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883874 BXBADOILAWWDPT-UHFFFAOYSA-N 346.257 4.266 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c2c(c1)C(=O)CCO2 587907300 JEULUXPWBFZYHF-UHFFFAOYSA-N 347.197 4.367 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)OCCCC2=O 587908277 XMOMXLAQPRJZPB-UHFFFAOYSA-N 326.779 4.104 30 1 EIEF CCC1([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)COC1 963186047 FVXJWEIVPKGTRG-SFTDATJTSA-N 332.447 4.277 30 1 EIEF COc1cccc2oc3cc(C#CC4(O)CCCCC4)ccc3c(=O)c12 15935070 DJZUUTAQHUPAFH-UHFFFAOYSA-N 348.398 4.002 30 3 EIEF Cc1[nH]c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c(=O)c1C#N 45202490 ZZHIHCKTQWMAFA-UHFFFAOYSA-N 344.292 4.274 30 1 EIEF CCCCCCCCCN1CC(=O)N2CCc3ccc(F)cc3[C@@H]2C1 49763274 NLLLHRRTUBOEIQ-FQEVSTJZSA-N 346.490 4.318 30 1 EIEF C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3C(=O)OC[C@@H]3CC(=O)OC)[C@H]12 140540487 DLIVTIVVWVJJOU-BSEUJLJWSA-N 348.483 4.138 30 1 EIEF CC(C)(C)CC(=O)Nc1cccc(-c2nc3cccc(C#N)c3[nH]2)c1 587241854 JJOHDKTWVYBGJZ-UHFFFAOYSA-N 332.407 4.476 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccsc1C(=O)/C=C\N(C)C 587918805 JRBHZTSIDYUNNG-NTMALXAHSA-N 345.851 4.068 30 1 EIEF C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(=O)CCCCCN=[N+]=[N-])=C1O 1857557276 ISYQDIQOASFRNY-SIFUEBAJSA-N 335.429 4.403 30 1 EIEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@H](CCc3ccoc3)[C@@]3(CC[C@@H]21)CO3 2356507851 IWMNBRVWXUYRDS-SQEGATDGSA-N 346.467 4.377 30 1 EIEF C=C[C@](C)(CO)[C@@]1(C)CCN2CCc3c([nH]c4ccccc34)[C@]2(C)C1 2356624442 XJJPDDTUVCUION-FSSWDIPSSA-N 338.495 4.226 30 1 EIEF CCC(C)=CC(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@@]1(C)O 2356684699 UYEOPIHUGAUJAB-VURPSTOHSA-N 348.483 4.121 30 1 EIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@H]1[C@H](O)C(C)=CC2=O 2356716364 KNKNDFJJDANQJU-XBSLQCMUSA-N 344.495 4.203 30 1 EIEF Cc1cc(C)c(Nc2ncnc(Nc3ccc(C#N)cc3)n2)c(C)c1 5930594 SOPKWXMQSHLEKD-UHFFFAOYSA-N 330.395 4.156 30 1 EIEF aggregator,in-vitro N#CCCCCCCn1nnc(-c2ccc(-c3ccccc3)cc2)n1 13744424 IQBACVNJTDXKNH-UHFFFAOYSA-N 331.423 4.481 30 1 EIEF CCOc1ccc2c(=NN=Cc3cccc(Cl)c3)cc(C)[nH]c2c1 299810923 WHWKCMYPTXFJEG-UHFFFAOYSA-N 339.826 4.463 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(CC(=O)O)c1Cl 587900651 SGMSBGGLFBFSKH-UHFFFAOYSA-N 335.186 4.029 30 1 EIEF COc1cc(O)cc(-c2cccc(-c3nc4cccc(C#N)c4[nH]3)c2)c1 587930470 CMIWYXDVJWUNNM-UHFFFAOYSA-N 341.370 4.483 30 1 EIEF C[C@@H](N=c1nc[nH]c2oc(-c3ccc(C#N)cc3)cc12)c1ccccc1 1772644847 BSZRKJMBYMVWOM-CQSZACIVSA-N 340.386 4.356 30 1 EIEF COc1ccc(-c2ccc(O)c(/C(Cc3ccccc3)=N/O)c2)cc1 1857774047 VIPLYRIITXFQEJ-LSDHQDQOSA-N 333.387 4.489 30 1 EIEF C=CCc1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc(O)c(OC)c1)O2 13383554 CPRYHVRGHCAOEE-BUXKBTBVSA-N 326.392 4.375 30 1 EIEF biogenic CCC(CC)N/C(=N\O)c1ccc(C)nc1Oc1ccc(C)cc1 72185071 TZXFHMMTIAMSCY-UHFFFAOYSA-N 327.428 4.405 30 1 EIEF COc1ccc(-c2nc(N=[N+]=[N-])c3cc(OC)c(OC)cc3n2)cc1 82158060 XJJCPHPVPDIWAL-UHFFFAOYSA-N 337.339 4.264 30 1 EIEF Cc1ccccc1C(=O)O[C@H]1OC(O)=C(Cl)/C1=N\c1ccccc1 102981931 CWPFPQKSSMJOOT-XTFSCAMASA-N 343.766 4.247 30 1 EIEF C=C1C[C@]2(C)[C@H]3CC[C@]4(C)[C@H](OC(C)=O)CC[C@@H]4[C@@H]3CC[C@H]2OC1=O 169342634 BCTSWJAYGBGUMQ-ZQJIPEHFSA-N 346.467 4.032 30 1 EIEF C=C(C)[C@@H]1CCC2=Cc3nc4nc(O)nc(O)c4cc3[C@@H](C)[C@]2(C)C1 587561455 HWUHAWBWJIPJIL-HTGLOVNISA-N 337.423 4.319 30 1 EIEF COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c2cc[nH]c12 587911386 QZXYGQRUHFISPE-UHFFFAOYSA-N 339.778 4.016 30 1 EIEF COc1cccc(CSC/C(O)=N/[C@H]2CCCC[C@@H]2C)c1OC 258520 RHHDRNXJXFOOOR-ZFWWWQNUSA-N 337.485 4.472 30 1 EIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@]21C 3995676 POZRVZJJTULAOH-FYTAJMSISA-N 337.463 4.221 30 1 EIEF Cc1ccc(/C(N)=N/O)c(Oc2ccc3oc4ccccc4c3c2)n1 72181338 BGFRBRMNZIGCII-UHFFFAOYSA-N 333.347 4.176 30 1 EIEF Cc1cc(Oc2ccc(/C(=N/O)NC3CC3)cn2)cc(C(C)C)c1 72185473 OJHXXYDONSAREY-UHFFFAOYSA-N 325.412 4.194 30 1 EIEF CCCCC[C@H](O)C=C[C@@H]1CC(=O)C=C1CCCCCCC(=O)O 2356525173 VJLFMTYQUQTBEA-MSOLQXFVSA-N 336.472 4.424 30 1 EIEF CCCc1nc2ccccc2c(SCCC#N)c1C(=O)OCC 84669669 KCLBEDUBAPHXNF-UHFFFAOYSA-N 328.437 4.370 30 1 EIEF C#C[C@@H](OC(=O)C[C@H]1[C@@H](/C=C/Br)C1(C)C)/C(C)=C/CC 103216071 KPNCYCHZDSRTSF-DBVBMMHPSA-N 339.273 4.459 30 1 EIEF C=CCc1cccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c1O 587479840 CVFCQQAIWTXXMX-IBGZPJMESA-N 338.403 4.485 30 1 EIEF N#CC[C@]1(c2ccc(O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587506183 ODFHHMXWMMEXOK-OAQYLSRUSA-N 333.387 4.045 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ncc(Br)cc1C 587910497 DQUDEIQRCUBXLD-UHFFFAOYSA-N 336.616 4.214 30 1 EIEF CC1(C)C(=O)C=C[C@@]2(C)[C@@]1(O)CC[C@@H]1Cc3c([nH]c4ccccc34)[C@]12C 2356635207 WLBPCNCJVFINNT-XXEBNIPDSA-N 349.474 4.294 30 1 EIEF Cc1ccc2[nH]c(-c3ccccc3)c/c(=N/N=C/c3cccnc3)c2c1 45302608 ZPXOOXKKDQVOEE-BUVRLJJBSA-N 338.414 4.473 30 1 EIEF Cc1ccccc1-c1cc(C#Cc2ccc(CCC(=O)O)cc2)ccn1 72114846 ISQCGRVJAQFEHB-UHFFFAOYSA-N 341.410 4.474 30 1 EIEF CCCC#C[C@@]1(C(F)(F)F)OC(=O)Nc2c(O)cc(Cl)cc21 299838540 VAXFVLVNEXNAAU-CYBMUJFWSA-N 333.693 4.169 30 1 EIEF Cc1c(-c2nc3c(Cl)cc(C#N)cc3[nH]2)oc2c1[C@H](O)CCC2 586905392 NNHKEIKVHMPWGY-GFCCVEGCSA-N 327.771 4.026 30 1 EIEF C=CC[C@@H](C(=O)OCC)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587525129 QJYFMHTZSVZXIL-LAUBAEHRSA-N 342.435 4.045 30 1 EIEF CC(C)CCOc1ccc(-c2nc(-c3ccncc3)cn2O)cc1C#N 1857767334 KONRHLIZUOXAKG-UHFFFAOYSA-N 348.406 4.146 30 1 EIEF CCC=CCC=CC[C@@H]1O[C@@H]1[C@@H](O)C=CCC=CCCCC(=O)O 2356424026 OBMDDWFJCHGNRL-CMKODMSKSA-N 334.456 4.175 30 1 EIEF C=CCCCCCCCCCC[C@H](O)C[C@@H](CCO)OC(C)=O 2356508016 OQPOXRKUJLMIDI-RBUKOAKNSA-N 328.493 4.139 30 1 EIEF C=C(C)O[C@@H]1C[C@@]2(C)OC(C)(C)[C@H]1C[C@H]1[C@H]2[C@H](OC(C)=O)C[C@H]1C 2356771231 SKURGYLNNGVEJH-UYXWQMAOSA-N 336.472 4.087 30 1 EIEF Cc1c(O)ccc(C(=O)/C=C/c2ccc(Br)cc2)c1O 73197896 QNDUBQDPCGNJHB-XBXARRHUSA-N 333.181 4.065 30 1 EIEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C(C)C)cc2)cc1 142347987 AZBXFHTUYKRYID-SFHVURJKSA-N 349.474 4.188 30 1 EIEF O[C@]1(C(F)(F)F)CS/C(=N\c2ccccc2)N1C1CCCCC1 653876669 OSIRYLHEFLHQCH-CPOQMQJTSA-N 344.402 4.307 30 1 EIEF COc1cc2c(c(OC)c1)C(=O)/C(=C/c1ccc(SC)cc1)N2 102090012 CGTLRZFLZLCMFS-NVNXTCNLSA-N 327.405 4.075 30 1 EIEF N#Cc1cc(Cl)c2[nH]c(C[C@@H]3OCCc4ccsc43)nc2c1 587036434 BELCPJGWQRTQKN-ZDUSSCGKSA-N 329.812 4.006 30 1 EIEF C[C@H](C#N)c1cccc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1 587188338 QEFPHRNMQQSKQD-SECBINFHSA-N 327.290 4.178 30 1 EIEF C=CCc1cccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c1O 587479868 CVFCQQAIWTXXMX-LJQANCHMSA-N 338.403 4.485 30 1 EIEF CCC(CC)(CCC#N)[C@@H]1N[C@H](C)Cc2c(OC)ccc(OC)c21 963608574 LJJDXDHNNFBMRF-AUUYWEPGSA-N 330.472 4.389 30 1 EIEF C=C1C[C@]23COC(=O)C2=CCC[C@@H]3[C@]2(C)C[C@H](c3ccoc3)OC[C@H]12 2356464855 UXHYMHXWRGLCBB-VLFNSIGCSA-N 340.419 4.203 30 1 EIEF CC(C)N(/C(=N/C(=O)c1ccccc1)NCc1ccccc1)C(C)C 15780026 WNYZHPKSSNUNSE-UHFFFAOYSA-N 337.467 4.091 30 3 EIEF CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O 33954051 RIUDRKHGFDAKPO-WWWYWCMOSA-N 334.456 4.367 30 1 EIEF in-vitro O=C1CCCC2=C1[C@@H](c1ccc(F)cc1Cl)N=C(c1ccco1)N2 45349859 HDWOFEFBCKXTKM-QGZVFWFLSA-N 344.773 4.170 30 1 EIEF S=C(N/N=C/c1ccc2ccccc2n1)Nc1cccc(Cl)c1 49088229 CWKXFDUYRCMPOL-YBFXNURJSA-N 340.839 4.209 30 1 EIEF N#Cc1ccc(-c2cc(-c3ccccn3)cn(-c3ccccc3)c2=O)cc1 95563814 OWXDDQDHCVYARP-UHFFFAOYSA-N 349.393 4.438 30 1 EIEF N#Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C(=O)O)c1 96938301 KUTHTNCAFKFDFD-UHFFFAOYSA-N 342.354 4.176 30 1 EIEF CN[C@@H](c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccccc1Cl 169350571 SRZWHYYVYAMHGU-GOSISDBHSA-N 349.825 4.054 30 1 EIEF C=C1C(=O)O[C@@H]2/C=C(\COC(=O)[C@H](C)CC)CC/C=C(\C)CC[C@@H]12 238732678 RPZZCZXZKOSGHY-LNACMCNJSA-N 332.440 4.120 30 1 EIEF biogenic Cc1c(Br)cc2nc(-c3ccc(N)c(C#N)c3)[nH]c2c1C 587250149 UTDNXUPGMQTAET-UHFFFAOYSA-N 341.212 4.063 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc(Cl)s1)O2 587408633 CLHAUJVHEKSSTD-MRXNPFEDSA-N 332.812 4.067 30 1 EIEF N#Cc1ccc2nc(-c3cc(OCc4ccccc4)ccc3O)[nH]c2c1 587781885 FCZHIGQUZYNEFT-UHFFFAOYSA-N 341.370 4.386 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nnc(C)o2)c(F)c1 587916332 JDOIPCDSSVNVSI-UHFFFAOYSA-N 342.757 4.246 30 1 EIEF CC1(C)[C@H]2Cc3c(nc(N)c(C#N)c3-c3ccc(F)c(F)c3)[C@@H]1C2 653723545 NXECMZSQOIKIKO-GWCFXTLKSA-N 325.362 4.166 30 1 EIEF C=CCn1c(/N=N/c2c(O)[nH]c3ccccc23)nc2ccccc2c1=O 103960270 LJZYWIZWWBRHDZ-GHVJWSGMSA-N 345.362 4.185 30 1 EIEF CCCc1c(O)ccc2c1O[C@H](c1cc(F)ccc1C#N)CC2=O 587465115 AMPVOCHDBFOFGM-SFHVURJKSA-N 325.339 4.062 30 1 EIEF O=C(O)[C@H]1CNCC[C@H]1CCCC#Cc1ccccc1-c1ccccc1 653735522 COURKKSCTWEEMJ-IRLDBZIGSA-N 347.458 4.186 30 1 EIEF CCCCCCCC=C[C@@H]1O[C@@H]2[C@H](O)C=C3C[C@H](O)C[C@@H]3[C@@H]2C=C1C 2356744283 SCHUFNFKKZAGMU-BPIQYHPVSA-N 346.511 4.305 30 1 EIEF CC(C)CCn1c(SCC#N)nc2c(sc3ccccc32)c1=O 2961993 YCSBMWZVDGEWST-UHFFFAOYSA-N 343.477 4.273 30 3 EIEF C=C(CC)C(=O)c1ccc(OC2CC(C(=O)O)C2)c(Cl)c1Cl 26495817 IQJDQBVJVUDVFA-UHFFFAOYSA-N 343.206 4.384 30 1 EIEF CCCCCC(=O)/C=C/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1 219010003 PWKCILKUQKEZFE-BIZFVBGRSA-N 344.407 4.256 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)nc1C 587910506 FCVWVQBWINISCA-UHFFFAOYSA-N 336.616 4.214 30 1 EIEF CC1CCN(/C(=N\O)c2ccnc(Oc3ccc(F)c(F)c3)c2)CC1 72101051 WUPLGERUNRREED-PYCFMQQDSA-N 347.365 4.020 30 1 EIEF Cc1cccc(Oc2ccc(/C(=N/O)NCC3CCCCC3)cn2)c1 72181910 RFAYXVYYONCPEK-UHFFFAOYSA-N 339.439 4.488 30 1 EIEF Cc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(C)c2)ccc1O 101048146 DDXNZFFFHJVYOX-MODSEPLJSA-N 336.387 4.452 30 1 EIEF C=CCc1cccc2nc([C@@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c12 587175857 XHBRMWPSXMHJIU-INIZCTEOSA-N 334.398 4.154 30 1 EIEF COC(=O)c1c(Cl)cccc1CC#Cc1cc(Cl)ccc1OC 587899061 YLTXUEPLBSQLCF-UHFFFAOYSA-N 349.213 4.383 30 1 EIEF CC#CCCCCCCCc1nc2ccc(C(=O)OC)c(OC)c2[nH]1 587956686 KJFZHIQSCJOWNE-UHFFFAOYSA-N 342.439 4.265 30 1 EIEF C=C1CC[C@H]2[C@](C)(C(=O)OC)[C@@H](O)CC[C@]2(C)[C@H]1CCc1ccoc1 2356431030 ZHVWGAYOXLXIHW-LBHSNNGHSA-N 346.467 4.135 30 1 EIEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)C=CSC)[C@H]2C 2356602868 OHANKWLYFDFHOJ-UJNZZBMASA-N 334.481 4.303 30 1 EIEF C=C(C)[C@@](O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F 28954199 ZLJFCCRAZOCYJH-LLVKDONJSA-N 325.117 4.196 30 1 EIEF CSc1ccc(SCC2=C(O)C(=O)c3ccccc3C2=O)cc1 95596278 RJRWEKFFWUYTQF-UHFFFAOYSA-N 342.441 4.392 30 1 EIEF CC1=NC2=C(C(=O)CCC2)[C@H](c2ccc(O)cc2)/C1=C(/O)OC(C)C 103640125 SUBKXVNAXXGSGA-FBKQIBBUSA-N 341.407 4.152 30 1 EIEF C=CCCCCCCCCCC[C@@H](O)C[C@@H](CCO)OC(C)=O 238765091 OQPOXRKUJLMIDI-RTBURBONSA-N 328.493 4.139 30 1 EIEF O=C(NO)[C@@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 299858761 GWACTDALALJKLK-IBGZPJMESA-N 342.398 4.472 30 1 EIEF CC(C)(CCC#N)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569066 KCIPZCYBDYCEEI-VQIMIIECSA-N 337.375 4.052 30 1 EIEF C=CCC[C@@]1(C2CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604842 ZIOVTLJCKFKABS-NQIIRXRSSA-N 336.387 4.469 30 1 EIEF C#Cc1ccccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587819298 LQHWNWIMHOGVJI-VOJFVSQTSA-N 344.227 4.193 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cc[nH]n2)c(F)c1 587916215 FPESCOOCOBNMAH-UHFFFAOYSA-N 326.758 4.278 30 1 EIEF C/C(=N/O)[C@H]1CC[C@@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1857571631 SLYPLXIICAIYLS-XMOZTCSZSA-N 343.467 4.164 30 1 EIEF CCCC[C@H](O)C=CC1=C(CC=CCCCCC(=O)OC)C(=O)CC1 2356686550 JZENKFOOZRVMIU-SFHVURJKSA-N 348.483 4.433 30 1 EIEF N=C(N)N/N=C\c1c2ccccc2c(Cl)c2ccc(Cl)cc12 64426323 UJIFBIHDYSJUQO-WNFQYIGGSA-N 331.206 4.117 30 1 EIEF Cc1cc(O)nc(N=NC(=NNc2ccccc2C)c2ccccc2)n1 299872454 YDMKVEVQVPPGCE-UHFFFAOYSA-N 346.394 4.357 30 1 EIEF aggregator CCCCCCCCCCc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1 3653591 OLXPBVQHJQBLNP-UHFFFAOYSA-N 343.471 4.490 30 1 EIEF Cc1ccc(CC2CCN(CCC#Cc3ccc(N)cc3)CC2)cc1 3827654 YPBXVUBCNUFOIU-UHFFFAOYSA-N 332.491 4.274 30 1 EIEF C=C(C)[C@@H]1Cc2c(cc(OC)c3c2O[C@@H](c2ccccc2)CC3=O)O1 15151175 ILWIXDUFMCFWAS-DLBZAZTESA-N 336.387 4.281 30 1 EIEF biogenic C=C[C@H](C)N1CCN(C2c3ccccc3CCc3ccccc32)CC1 29564104 AUWAZKVSDGTQKO-SFHVURJKSA-N 332.491 4.067 30 1 EIEF CC[C@@]12CCC(=O)C(C)=C1c1ccc3[nH]nc(Br)c3c1C2 34633799 FCVQDTUGTAOWJA-KRWDZBQOSA-N 345.240 4.414 30 1 EIEF COc1cc(/C=C/C(O)=C/C(=O)c2ccccc2)cc(OC)c1OC 103139801 XCHUBOFHPIZATI-ZDHWLGKOSA-N 340.375 4.050 30 1 EIEF N#Cc1cc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c2cc1C(F)(F)F 586900404 BKZGAAYCKMTESU-LRDDRELGSA-N 343.308 4.022 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC[C@H](C#N)C2)N1 587741260 MNTIEEADVIQGBF-GDLVEWKHSA-N 337.236 4.031 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(Cl)nc1C 587903557 UASFDVMHKPIQKQ-UHFFFAOYSA-N 337.162 4.013 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(-n2cccc2C=O)c1 587904896 CAXKJBVOCMSQAH-UHFFFAOYSA-N 335.790 4.352 30 1 EIEF CCOC(=O)[C@@H](C#N)CC/C(=C/CCc1ccc2c(c1)OCO2)CC 34075019 KUXOGRUEJBTLRC-GFGNLIMNSA-N 343.423 4.167 30 1 EIEF N#CCCCSC1=NC(c2ccc(N)cc2)=C[C@@H](c2ccccc2)N1 103207008 HDSBBOPTTZNNJT-SFHVURJKSA-N 348.475 4.347 30 1 EIEF CCC=CC[C@H](O)C=CC1=C(CC=CCCCC(=O)O)C(=O)CC1 2356455027 DQRGQQAJYRBDRP-KRWDZBQOSA-N 332.440 4.121 30 1 EIEF CO/N=C(\c1ccon1)c1ccccc1COc1c(C)cccc1C 103281173 PBLOJXYTQADSNE-QOCHGBHMSA-N 336.391 4.269 30 1 EIEF CCCCCCCCCN1CCN2CCc3cc(O)c(O)cc3[C@H]2C1 299811183 LXSNDUASJVKMED-LJQANCHMSA-N 346.515 4.063 30 1 EIEF N#Cc1ccc2c(c1)[C@]1(CC2)CC(=O)c2ccc3c(c2O1)CCCC3 587507860 UHBMCHYWWZXGJJ-QFIPXVFZSA-N 329.399 4.244 30 1 EIEF N#Cc1cc2nc(CCOCc3ccccc3)[nH]c2cc1C(F)(F)F 587565958 NMJPFVMIJXRUHW-UHFFFAOYSA-N 345.324 4.213 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc(Br)c(F)c1 587917000 WECOELKIUIWXQV-UHFFFAOYSA-N 340.579 4.045 30 1 EIEF CCCCC[C@H](O)C=C[C@@H]1C(=O)C=C[C@@H]1CC=CCCCC(=O)O 2356700077 UQOQENZZLBSFKO-BZSNNMDCSA-N 334.456 4.056 30 1 EIEF CCCCCCCCCC(=O)NC(=Cc1ccc(O)cc1)C(=O)O 2356778056 LCWMLAAWWWWZBR-UHFFFAOYSA-N 333.428 4.075 30 1 EIEF O=C1C[C@H](c2ccco2)CC(O)=C1/C=N/c1cc(Cl)ccc1O 13719021 JGFKBJOFJYIEHR-XTTRTJGBSA-N 331.755 4.300 30 1 EIEF C=C(C)[C@@H]1CCC2=C[C@@H](CC(C)=Cc3cc(C)c(o3)[C@@H]1O)OC2=O 15161810 RCFMTOJVVOOMTO-FGTMMUONSA-N 328.408 4.253 30 1 EIEF biogenic CO[C@@]1(C#CC(C)(c2ccccc2)c2ccccc2)CN2CCC1CC2 29047052 QUEZQOMBHXIFLS-DEOSSOPVSA-N 345.486 4.107 30 1 EIEF O=C1c2ccccc2N[C@@H](c2ccccc2)N1/N=C/c1ccc(F)cc1 49823375 SIRXOGJLMFFGCX-RXULLKCLSA-N 345.377 4.426 30 1 EIEF C=CCO/C(O)=C1\C(C)=Nc2nc3ccccc3n2[C@H]1c1ccncc1 101469107 WMDIWCFWNIZQGL-GHNGSUTGSA-N 346.390 4.099 30 1 EIEF CC(/C=C(\O)c1ccc(F)cc1)=N\c1ccc(N2CCOCC2)cc1 101835207 JZRNICIABXXDHC-UAKSEAGPSA-N 340.398 4.354 30 1 EIEF CCCCCCCCOc1cc(C(C)=O)ccc1NS(C)(=O)=O 103275877 RBVVMSDGLVWZMA-UHFFFAOYSA-N 341.473 4.000 30 1 EIEF COCCCC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905028 IDSBTZXFIOOPGM-UHFFFAOYSA-N 342.822 4.358 30 1 EIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cscn1 963199569 YPJGKISATNFIGE-PMACEKPBSA-N 331.444 4.355 30 1 EIEF C=C(C)[C@@H]1CC=C([C@@H]2CC[C@](C)(NC=O)[C@@H]3CCC(C)=C[C@@H]23)CO1 2356405535 WFPKOHOITURHCT-WHZJULEDSA-N 329.484 4.165 30 1 EIEF C=C(C=CN=C(Cl)Cl)CC[C@@H](O)C(=C)CC[C@H](O)C(=C)C 2356532861 ZSIZXRJEOIETMM-LSDHHAIUSA-N 332.271 4.304 30 1 EIEF CCCCCCCCCCCCC[C@H](O)[C@@H](CO)NC(=O)CCC 2356801024 QJUUQDFAUVJXAV-MOPGFXCFSA-N 343.552 4.326 30 1 EIEF CCC[C@@H]1OC(C)=Cc2cc3c(c(O)c21)C(=O)C(Cl)=C(O)C3=O 13386498 KRLLCTQKOLIBIU-JTQLQIEISA-N 334.755 4.012 30 1 EIEF biogenic CCCCCCCNC(=O)[C@H]1Cc2c(sc3ccccc23)CN1 36187805 YTLRJTLYMLGUMG-MRXNPFEDSA-N 330.497 4.002 30 1 EIEF C=CCO/C(O)=C1\C(C)=Nc2sc(C#N)c(N)c2[C@@H]1c1ccco1 101519535 STUUXVFGLXALOC-LVLBFHFTSA-N 341.392 4.005 30 1 EIEF CCCc1c(O)ccc2c1O[C@]1(CCCc3cc(C#N)ccc31)CC2=O 587467112 CMONCMSQWVYGDM-JOCHJYFZSA-N 347.414 4.413 30 1 EIEF CC(C)C[C@]1(CC#N)N[C@@H](C)Cc2cc(Br)c(F)cc21 587729413 CPGYIDZWJDDELN-ZBEGNZNMSA-N 339.252 4.277 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(O)c([N+](=O)[O-])cc1Cl 587900454 MKQNGPZVMWBFFF-UHFFFAOYSA-N 338.146 4.016 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(SC)ncc2c1 587919254 JQIACQHOSSYJSP-UHFFFAOYSA-N 340.835 4.414 30 1 EIEF CCCCCCC=C[C@@H]1[C@H](O)C[C@H](O)[C@@H]1CC=CCCCC(=O)O 2356314099 GSMXUTFSNFLEPK-MANSERQUSA-N 338.488 4.072 30 1 EIEF O/N=C1\C[C@H](c2ccco2)N[C@H](c2ccco2)[C@@H]1Cc1ccccc1 28711832 JKLQFUVSERRALE-DPYGDPSHSA-N 336.391 4.337 30 1 EIEF C(=N/Nc1nccc2sc(-c3cccnc3)cc12)\c1cccnc1 45301601 SDKFFUODKPLHPY-SSDVNMTOSA-N 331.404 4.199 30 1 EIEF C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1 66099351 OHDIEDKKBOQSGF-UHFFFAOYSA-N 339.354 4.206 30 1 EIEF N#Cc1cc(F)c(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144627695 KREILUCQUNTRDL-UHFFFAOYSA-N 349.340 4.400 30 1 EIEF COc1ccc2c(c1)Oc1cc(N)c(C#N)c(N)c1[C@H]2c1ccccc1 473244404 JXUWBWKLEXHNFF-IBGZPJMESA-N 343.386 4.017 30 1 EIEF Fc1c(F)c(F)c2[nH]c(-c3ncccc3C(F)(F)F)nc2c1F 587108702 PPXBSNOUFSSBOW-UHFFFAOYSA-N 335.182 4.200 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(C)nc(Cl)nc1Cl 587903806 ZQXCAWRMUABDDH-UHFFFAOYSA-N 327.598 4.154 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(F)c1C(F)(F)F 587913652 ATUWCXPBQSIQEN-UHFFFAOYSA-N 343.707 4.489 30 1 EIEF COc1ccc(C(=O)/C=C/c2cc(OC)ccc2OC)c(Cl)c1 45358783 VZAIEVITQDRTOK-XBXARRHUSA-N 332.783 4.262 30 1 EIEF S=C(N/N=C/c1ccccc1)Nc1nc2ccc(Cl)cc2s1 103173228 RFPDJXOVRDYCIG-RQZCQDPDSA-N 346.868 4.270 30 1 EIEF COc1c(Cl)cc(Cl)c(OC)c1-c1nc2cccc(C#N)c2[nH]1 587044645 KMICJYMEMKWHBU-UHFFFAOYSA-N 348.189 4.426 30 1 EIEF N#CC[C@@]1(C2CC(F)(F)C2)CC(=O)c2ccc3c(c2O1)CCCC3 587507496 QGLGEQSXMYYQCG-SFHVURJKSA-N 331.362 4.228 30 1 EIEF Cc1cc([C@]2(C=O)CC(=O)c3ccc4c(c3O2)CCCC4)ccc1F 587509126 XFLFPWYDCOEOEP-OAQYLSRUSA-N 338.378 4.073 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Br)ccc1C=O 587899837 FZJINZNGOSNZQN-UHFFFAOYSA-N 349.611 4.323 30 1 EIEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)O[C@H]1C=O 2356673846 WIIQVKGOURUQEV-YXEXTMMPSA-N 348.483 4.075 30 1 EIEF C=C1C=C2[C@@H](CCO)C[C@]3(CCO)CCC[C@@]2([C@H]2[C@@H]1C2(C)C)[C@H]3C 85545265 MGWMEDNWIGXFII-HUUFMWFJSA-N 330.512 4.332 30 1 EIEF biogenic,in-vitro CCCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 100885688 POEQJXMZRAIOBX-QGZVFWFLSA-N 336.472 4.404 30 1 EIEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)cc1 103521072 ZGUKEBUSRLUXEL-KAKMCVKYSA-N 329.371 4.197 30 1 EIEF N#Cc1ncc(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)s1 587021437 IGOHAPCHJNHMFN-UHFFFAOYSA-N 344.705 4.110 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1CN1CCCC1 587915112 KMCMICZDZXNSQA-UHFFFAOYSA-N 343.829 4.483 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(Cl)c(F)c1N 587915258 NAMRKVPZZCZRGA-UHFFFAOYSA-N 328.145 4.262 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(OC)OC)c(F)c1 587916235 GZKDXCAPSNXDMB-UHFFFAOYSA-N 334.774 4.179 30 1 EIEF CCCCC[C@@H](O)C=C[C@H]1CC(=O)C=C1CCCCCCC(=O)O 2356525176 VJLFMTYQUQTBEA-ZWKOTPCHSA-N 336.472 4.424 30 1 EIEF CC(=O)N[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356556889 SDLZQPJEYFVSOQ-ZJKGHYPUSA-N 329.484 4.023 30 1 EIEF CCCCC[C@H](O)C=C[C@H]1C(=O)C=C[C@H]1CC=CCCCC(=O)O 2356700078 UQOQENZZLBSFKO-FGTMMUONSA-N 334.456 4.056 30 1 EIEF CCCCCCC(=O)/C=C\C=C\C(=O)c1ccc(C(=O)OC)cc1 28235975 IMJCKJAGMKOJPB-BDLVGCLISA-N 328.408 4.308 30 1 EIEF CCCCCCCC[C@H]1C[C@](CC)(c2ccncc2)C(=O)NC1=O 36088036 FMESRHWFJJFVEB-OXJNMPFZSA-N 330.472 4.143 30 1 EIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(Br)cc2[nH]1 587189506 CZSGJYMUQNPRKJ-SNVBAGLBSA-N 342.196 4.337 30 1 EIEF CCCc1c(O)ccc2c1O[C@@H](c1cc(F)ccc1C#N)CC2=O 587465113 AMPVOCHDBFOFGM-GOSISDBHSA-N 325.339 4.062 30 1 EIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2C#N)N1 587736245 ZHJZLZGBUAVMBQ-DYZYQPBXSA-N 345.215 4.083 30 1 EIEF C=CCc1cccc2[nH]c(-c3ccc([C@H]4C[C@H]4C(=O)OC)cc3)nc12 587787893 XJKFVCWKIIJGNL-IAGOWNOFSA-N 332.403 4.235 30 1 EIEF C=C(C)[C@@H]1CCC(=C)[C@H](C2=C(O)[C@H](C)CC2=O)[C@H]1C=C(C)C(=O)OC 2356421519 MSOQVSJVBDMWGJ-VKZRIFJHSA-N 344.451 4.301 30 1 EIEF C=CCCCCCCCCCC[C@@H](O)C[C@H](CCO)OC(C)=O 2356508012 OQPOXRKUJLMIDI-MOPGFXCFSA-N 328.493 4.139 30 1 EIEF CCC(=O)C1=C(O)[C@](C)(CC=C(C)C)C2=C(C=CC(C)(C)O2)C1=O 44389190 SBBNQRGOGIZLEH-FQEVSTJZSA-N 330.424 4.342 30 1 EIEF biogenic CC/N=c1\c(N/C(O)=N/c2ccccc2C)c(O)oc2ccccc12 103632754 IHRURSWOQYPTOB-SILNSSARSA-N 337.379 4.025 30 1 EIEF CC[C@@H]1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C(OC)[C@]4(C)[C@H]3CC[C@]12C 255218980 HYGKXKWEXHJUJM-HWZLSMPRSA-N 342.479 4.474 30 1 EIEF CON=C(c1ccccc1COc1cc(C)ccc1C)c1ccnn1C 472780766 TVDOUYGXDGCBNX-UHFFFAOYSA-N 349.434 4.015 30 1 EIEF N#Cc1cc2nc(C3CC(F)(c4cccc(F)c4)C3)[nH]c2cc1C#N 587131800 UHQRYHJGZGQGQZ-UHFFFAOYSA-N 334.329 4.188 30 1 EIEF Cc1c(Br)ccc2[nH]c(-c3ccc(F)cc3C#N)nc12 587157507 NPRPPXFFPBEEME-UHFFFAOYSA-N 330.160 4.312 30 1 EIEF Fc1ccc2[nH]c(C=NOCc3ccccc3)nc2c1Br 587190394 NQSILYQGYYMNLZ-UHFFFAOYSA-N 348.175 4.015 30 1 EIEF N#Cc1cc(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)ccc1N 587250409 VPLTXWMLJUPJJY-UHFFFAOYSA-N 336.704 4.356 30 1 EIEF N#CC[C@@]1(C2CCCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587566822 ATZVXHTULPOGRU-NQIIRXRSSA-N 349.386 4.196 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc2nnn(C(C)C)c2cc1F 587917150 AQRONCMTMAKHHF-UHFFFAOYSA-N 343.789 4.213 30 1 EIEF Cc1sc2c(c1C)CCN[C@@H]2[C@@H](C=O)c1ccnc2ccccc12 963031213 SYJPBXUUZNPXNU-PKOBYXMFSA-N 336.460 4.083 30 1 EIEF CCC=CCC=CC[C@@H]1O[C@@H]1[C@H](O)C=CCC=CCCCC(=O)OC 2356516319 TZZBJXZCAVSJCY-SVFBPWRDSA-N 348.483 4.263 30 1 EIEF CN(Cc1ccco1)c1ncnc2ccc(-c3ccccc3C#N)cc12 4266637 YQVONNWASKJRHU-UHFFFAOYSA-N 340.386 4.398 30 1 EIEF CN1C[C@H](c2ccccc2)C/C1=N\C(=O)Nc1cccc(Cl)c1 169315575 BSGFRTBTNWRHML-LQFHHUIYSA-N 327.815 4.390 30 1 EIEF C/C(=N\NC(=S)Nc1cccc(Cl)c1Cl)c1ccccn1 169318113 STCSKVRHAUZISK-DJKKODMXSA-N 339.251 4.099 30 1 EIEF C[C@@H](N=O)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 169684302 NCKYHVQGAMHWOS-IWOQUXOYSA-N 343.467 4.468 30 1 EIEF COc1cc2c3c(c1)O[C@H]([C@](C)(CCC#N)c1ccccc1)[C@@H](C2)C3=O 587431023 XYWVJJVWVZZPMS-BULFRSBZSA-N 347.414 4.073 30 1 EIEF CCCCCC#C[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601459 GFRJLBXSFLDGBE-IEBWSBKVSA-N 336.387 4.306 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C)ccc1/C=C/C(=O)O 587901009 UEKZKYQTAKCUHV-JXMROGBWSA-N 326.779 4.155 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cncc(F)c1Br 587917275 FGSOHPVCBFXTPJ-UHFFFAOYSA-N 340.579 4.045 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/C(=O)O)CC/C=C(/C)CC[C@@H]12 101101818 SORYERHBQFTRIK-HTAHINARSA-N 330.424 4.342 30 1 EIEF O=C1CCCCCCCCCC/C(=N/OCc2cccnc2)CCN1 103207845 DRKNEQMTLJRIOS-NMWGTECJSA-N 345.487 4.375 30 1 EIEF C/C(=N\NC(=S)Nc1cc(Cl)ccc1Cl)c1ccccn1 169318114 NOFYRBZPPAOFPN-DJKKODMXSA-N 339.251 4.099 30 1 EIEF C[C@@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C=O)CC(=O)c1ccoc1 2356379491 WXHIUIPPERUWBD-LZOZONPPSA-N 330.424 4.089 30 1 EIEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@H](CCc3ccoc3)[C@@]3(CC[C@H]21)CO3 2356507849 IWMNBRVWXUYRDS-KZEVZHLLSA-N 346.467 4.377 30 1 EIEF N#Cc1c(NC(=O)Cc2cc3ccccc3[nH]2)sc2c1CCCC2 73295793 HDMLPWVVYBXYFV-UHFFFAOYSA-N 335.432 4.161 30 1 EIEF CCCCCCCC[C@H]1C[C@@](CC)(c2ccncc2)C(=O)NC1=O 95554275 FMESRHWFJJFVEB-JXFKEZNVSA-N 330.472 4.143 30 1 EIEF C=CCc1c(O)c(CC=C)c2oc(=O)cc(-c3ccccc3)c2c1O 96142669 KDSCNSZCTQKSCH-UHFFFAOYSA-N 334.371 4.328 30 1 EIEF N#Cc1cc(O)cc(-c2nc3cc(Br)cc(Cl)c3[nH]2)c1 587191561 RPSGTCGNTNCPSV-UHFFFAOYSA-N 348.587 4.223 30 1 EIEF O[C@@]1(C(F)(F)F)CS/C(=N\c2ccccc2)N1C1CCCCC1 653876670 OSIRYLHEFLHQCH-KWPCUBQOSA-N 344.402 4.307 30 1 EIEF O=C1CCCCC(=O)C1=CSc1ccccc1Br 1857564145 UUICTKSJNJUNJM-UHFFFAOYSA-N 325.227 4.137 30 1 EIEF CC(=O)C1=CN(CCC=Cc2ccccc2)C(=O)N[C@@H]1c1ccccc1 1857623122 MPUAJQPPKHICFL-OAQYLSRUSA-N 346.430 4.329 30 1 EIEF C[C@H]1[C@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C2)CN1C 2356501221 QVVMPBJPEWSQSL-BEIQRXBFSA-N 327.512 4.449 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@@H](OC(=O)CC(C)C)C[C@@H]12 2356503915 YDKFFCLOGJQHFQ-OKZBNKHCSA-N 332.440 4.119 30 1 EIEF CCOc1ccc(NC[C@H]2CC/C(=C\c3ccc(O)cc3)C2=O)cc1 5741462 RMROIIBHPGJUEB-HJUDDPQBSA-N 337.419 4.266 30 1 EIEF C=C(C(=O)O)[C@@H]1C[C@@H]2O[C@H]1C/C(C)=C/CC/C(C)=C/CC[C@@]2(C)O 31898236 WNXYCXRMIDOLOU-ULYAPGBTSA-N 334.456 4.009 30 1 EIEF CCCCCCCNC1=NC(C)(C)N=C(NCCCCCCC)N1 49867646 LVSZFNDJRYEEPA-UHFFFAOYSA-N 337.556 4.158 30 1 EIEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@H](CCc3ccoc3)[C@]3(CC[C@H]21)CO3 2356507850 IWMNBRVWXUYRDS-OHNKGQGDSA-N 346.467 4.377 30 1 EIEF O/N=C(/NC1CCCCC1)c1cccnc1Oc1ccc(F)cc1 72184608 GVUJJUXLIYZNOF-UHFFFAOYSA-N 329.375 4.071 30 1 EIEF COc1cc(NC2=C(c3ccccc3)C(=O)c3ccccc32)ccn1 100090196 YUQFTADMLRUHCE-UHFFFAOYSA-N 328.371 4.267 30 1 EIEF COc1cc(C(=O)/C=C/c2ccccc2SC)cc(OC)c1OC 169310174 FJEPVWRSTPJHGA-MDZDMXLPSA-N 344.432 4.330 30 1 EIEF Cc1noc(C)c1-c1ccc2ncn(Cc3ccccc3C#N)c2c1 169322615 FKFYMJUWMPQLSJ-UHFFFAOYSA-N 328.375 4.228 30 1 EIEF COc1ccc(Cl)cc1C#Cc1csc(CN2CCCC2)c1 587919015 PANOJAGUUHYZAO-UHFFFAOYSA-N 331.868 4.406 30 1 EIEF CSC(=O)C#CC(C)(C)N(Cc1ccccc1)Cc1ccccc1 40836150 PSIWZIUQNDSCAG-UHFFFAOYSA-N 337.488 4.360 30 1 EIEF C#Cc1cccc(NC(=O)c2ccccc2NC(=O)C2CCCCC2)c1 224880334 DCWHKHHRIOPSRX-UHFFFAOYSA-N 346.430 4.439 30 1 EIEF C=C1C[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]2(C)C[C@H](c3ccoc3)OC=C12 238762395 VYARHBKVZXWZEZ-RMVXJAJNSA-N 338.403 4.471 30 1 EIEF C=CCc1ccc(Oc2cc([C@H](O)C=C)cc(OC)c2O)c(OC)c1 473125551 QVYOUKVMJPODTK-OAHLLOKOSA-N 342.391 4.150 30 1 EIEF N#Cc1cccc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c12 587017287 IUVOLADHYGXRJM-UHFFFAOYSA-N 344.399 4.160 30 1 EIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(Cl)c(Cl)nc2[nH]1 587190412 IMOFWIQOBLFDBH-QMMMGPOBSA-N 333.178 4.276 30 1 EIEF CCN(CC)C(=O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904760 WIVZMBYTCZPUMK-UHFFFAOYSA-N 341.838 4.230 30 1 EIEF C=C[C@]1(C)CCC2=C(C1)[C@H](O)C[C@@H]1[C@](C)(C(=O)OC)CCC[C@@]21C 2356435825 PYHBJCJOQMKMQF-LXDWIVHCSA-N 332.484 4.410 30 1 EIEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@H](CCc3ccoc3)[C@]3(CC[C@@H]21)CO3 2356507852 IWMNBRVWXUYRDS-UGKANONSSA-N 346.467 4.377 30 1 EIEF CCCN(CC1CC1)c1nc(N[C@@H](C)c2ccccc2)ncc1C#N 40917749 MQCGWEBGUUSVOF-HNNXBMFYSA-N 335.455 4.148 30 1 EIEF CCCCC/C=C\C[C@@H]1C(=O)C=C[C@@H]1/C=C/[C@H](O)CCCC(=O)O 169622168 CDKUBBLBBNPSIE-NFASSDLVSA-N 334.456 4.056 30 1 EIEF N#Cc1nc(Cl)cc2nc(-c3cc(Cl)nc4ccccc34)[nH]c12 587084956 JWUSVPQZZKQDGH-UHFFFAOYSA-N 340.173 4.352 30 1 EIEF C[C@@H](C#N)c1cccc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)c1 587188461 RJDGRAGSSVOKCB-VIFPVBQESA-N 326.743 4.419 30 1 EIEF C=CCc1cccc2nc([C@H]3CCC[C@H]3NC(=O)OC(C)(C)C)[nH]c12 587233953 UHBZSVQWPJUACH-LSDHHAIUSA-N 341.455 4.452 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C[C@H](C)C#N)(c1cccc(F)c1)O2 587383405 BJIJQJPOCWPOQY-RBZFPXEDSA-N 338.382 4.127 30 1 EIEF CCOC(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC)c1C 587915877 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C=C(C(=O)OC)[C@@H]1C/C=C(\C)[C@@H](O)CC/C(C)=C/CC[C@]2(C)O[C@H]2C1 200465384 XVTNEMOULYSXGF-HSYXWWLASA-N 348.483 4.097 30 1 EIEF CCOc1ccc2[nH]c(C)cc(=NN=Cc3ccc(Cl)cc3)c2c1 299807429 GKWPPRKGNHLKQZ-UHFFFAOYSA-N 339.826 4.463 30 1 EIEF CCCCCCCC(=O)NCCCc1nc2c(Cl)ccnc2[nH]1 587228294 NGDGBQALZPVLOX-UHFFFAOYSA-N 336.867 4.021 30 1 EIEF C#CCOc1ccc(-c2nc3c(Br)c(F)ccc3[nH]2)cc1 587564817 XJRPPEVPVJYABW-UHFFFAOYSA-N 345.171 4.144 30 1 EIEF CCCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1CO 587902497 XJKQNKPKCLNHIM-UHFFFAOYSA-N 344.838 4.420 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)c2c(O)nccc2c1 587917899 VAFYOJMKBZFATQ-UHFFFAOYSA-N 327.742 4.141 30 1 EIEF CC[C@]1(Cc2nc3cccc(C#N)c3[nH]2)CC(=O)c2ccccc2C1 587962233 VYYBJSLOJYNGID-OAQYLSRUSA-N 329.403 4.203 30 1 EIEF CC1=CC(=O)C(C(C)C)=C[C@]12c1ccc(F)cc1C[C@H]1CCCN12 963101753 LUSOITJHNFNGAF-DYESRHJHSA-N 325.427 4.153 30 1 EIEF O/N=C(\NC1CCC1)c1ccc(Oc2ccc3ccccc3c2)nc1 72101837 VQQOLLFFUWTWLL-UHFFFAOYSA-N 333.391 4.305 30 1 EIEF Cc1ccc(/C(=N/O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)c(OCC(C)C)n1 72184472 XFVREEICWIDCFI-GDBMZVCRSA-N 347.503 4.365 30 1 EIEF C=CCN1[C@H]2CCC[C@H]1CC(OC(=O)Nc1cc(C)ccc1OC)C2 101190791 PMGQZSWVRBLZRG-HOTGVXAUSA-N 344.455 4.124 30 1 EIEF Cc1noc(-c2ccccc2)c1C(=O)c1coc2cc(C#N)ccc12 587279445 UODBOIDTKVXBFI-UHFFFAOYSA-N 328.327 4.499 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)NC(C)(C)C 587901855 WWDAAKVXMYMUHK-UHFFFAOYSA-N 341.838 4.277 30 1 EIEF CCc1nc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)no1 587906585 MFMUVYUYDCWUPF-UHFFFAOYSA-N 338.794 4.361 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(F)cc(C(=O)O)cc1Cl 587915214 LTYPHSPRQREGLS-UHFFFAOYSA-N 339.149 4.239 30 1 EIEF N=C(N)c1ccc(NN=Nc2ccccc2C#Cc2ccccc2)cc1 653823840 OMROCRJDRZZINQ-UHFFFAOYSA-N 339.402 4.481 30 1 EIEF C/C(=N\NC(=S)Nc1ccc(Cl)cc1Cl)c1ccccn1 7013511 CNUJTQFXOZXRIW-DJKKODMXSA-N 339.251 4.099 30 1 EIEF CCOc1ccc2sc(/C=N/CCc3ccccn3)c(O)c2c1 18102444 WUAGDTSGGDTDNX-XDHOZWIPSA-N 326.421 4.062 30 1 EIEF N#Cc1ccc(CC[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587500862 ADHNPSHNXCNFBF-GOSISDBHSA-N 331.415 4.404 30 1 EIEF C=C1[C@@H]2CC[C@@H](C2)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587817561 MGMVAQKQINHJOY-RCCXTDNNSA-N 336.248 4.304 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(C)(C)S)N1 587847820 YOWNJURWTFSWJK-BJOHPYRUSA-N 346.309 4.436 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C#N)c1 587902423 UELDSXDPRHHAIY-UHFFFAOYSA-N 346.611 4.383 30 1 EIEF COc1ccc(/C=C2\CC/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1 1772584848 WDYXFBDSZHLLNG-MAEUFBSDSA-N 336.387 4.239 30 1 EIEF C=C1CCCC[C@@]23N(C(=O)OC)CC[C@@]12c1c(C)cc(C)cc1N3C 1772628277 XMBVUWCGKBJERG-LEWJYISDSA-N 340.467 4.290 30 1 EIEF CCCCCCC=CCCC[C@@H](CNC)[C@@H](CCN)CCC(=O)O 2356294428 BFLMXAFJHKGEMK-MOPGFXCFSA-N 340.552 4.349 30 1 EIEF CC1=CCC[C@]2(C)C(=O)C(Cl)=C[C@](C)(O)[C@H]2Cc2c(C)coc2C1 2356527724 ICSLIUSMJIWYQL-IHPCNDPISA-N 348.870 4.492 30 1 EIEF CN(/N=C/c1cccc2cccnc12)c1ccc(Cl)cc1[N+](=O)[O-] 5854670 CGUAMIZVSFWBKM-RGVLZGJSSA-N 340.770 4.267 30 1 EIEF CCOc1ccc2[nH]c(C)c/c(=N\N=C\c3ccc(Cl)cc3)c2c1 45188020 GKWPPRKGNHLKQZ-CIAFOILYSA-N 339.826 4.463 30 1 EIEF C=CC[C@@H](OC)[C@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2 101355501 AOUKQWFJPNRGAH-ZACQAIPSSA-N 326.267 4.206 30 1 EIEF in-vivo N#Cc1ccccc1SCc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 586964712 KLQRSRTWCQZFJJ-UHFFFAOYSA-N 344.783 4.288 30 1 EIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(C(C)(C)C)N1 587733128 NTXPMZXHCKHOPE-MGPLVRAMSA-N 339.252 4.277 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(Br)c1O 587899705 FXWBVPQSPFOTEM-UHFFFAOYSA-N 337.600 4.217 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(F)cc1Cl 587914973 GSFYJEPTLIAQEG-UHFFFAOYSA-N 339.149 4.239 30 1 EIEF O=C(/C=C/c1ccc(Cl)cc1Cl)c1c(O)cc(O)cc1O 103204460 NPJVONYXVQPNJA-DUXPYHPUSA-N 325.147 4.006 30 1 EIEF Cc1cc(C#N)ccc1Nc1ccnc(Nc2ccc(C#N)cc2C)n1 299823091 JYIFGAQLDDAMEF-UHFFFAOYSA-N 340.390 4.324 30 1 EIEF N#Cc1ccc(F)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1F 587503223 GEFPTLROQRYRDQ-KRWDZBQOSA-N 339.341 4.422 30 1 EIEF C#CCOc1ccc(-c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)cc1 587563066 CJHVVUAIFLDELB-UHFFFAOYSA-N 334.272 4.400 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2ncccc2c1[N+](=O)[O-] 587902501 GAWZPZJYZYFCCH-UHFFFAOYSA-N 338.750 4.205 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(-n2cccc2C=O)cc1 587906594 MZXWWKXHZFJNAL-UHFFFAOYSA-N 335.790 4.352 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nnc(C)o2)cc1F 587916774 TZQKIBYUJVBHEI-UHFFFAOYSA-N 342.757 4.246 30 1 EIEF C=C(C)[C@@H]1Cc2c(cc(OC)c(C(=O)C=Cc3ccccc3)c2O)O1 2356545571 VQIKMMPLZDAZMZ-KRWDZBQOSA-N 336.387 4.177 30 1 EIEF CCCCCC#C[C@H]1C[C@@]12C(=O)Nc1ccc(Br)cc12 28572241 UFXGIIIMPNMXKA-YVEFUNNKSA-N 332.241 4.243 30 1 EIEF COc1cc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc(OC)c1 71329425 VCPRQZDIBBBKQB-MKICQXMISA-N 337.419 4.066 30 1 EIEF CCCC1=C(C(=O)OC)[C@@H](c2ccc(F)cc2Cl)[C@@H](C#N)C(C)=N1 169724057 CLQBRBFJGFBWMS-BBRMVZONSA-N 348.805 4.404 30 1 EIEF C#CCOc1ccc(-c2nc3c(Br)cccc3[nH]2)cc1 587563898 LZEDLZOCHCQSQY-UHFFFAOYSA-N 327.181 4.004 30 1 EIEF COc1ccc2c(c1OC)[C@]1([C@H](C#N)CCCC1(C)C)N(C)[C@H](C)C2 962635797 MOIBXVBGFGJYCV-ZJTDPSCFSA-N 342.483 4.125 30 1 EIEF CCCCCCC=C[C@H]1[C@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]1O 2356314100 GSMXUTFSNFLEPK-OKYOBFRVSA-N 338.488 4.072 30 1 EIEF Oc1ccc(/C=N/c2ccc(OCc3ccccc3)cc2)c(O)c1O 22726601 ROUYSAPMPURTBS-CIAFOILYSA-N 335.359 4.133 30 1 EIEF C[C@@]1([C@H](O)C#CC(F)(F)F)CC[C@@H]2c3ccc(O)cc3CC[C@H]2C1 26388643 GCEHLIQGBSTENM-VIBAHUMZSA-N 338.369 4.155 30 1 EIEF C=C1CN2CCC[C@H](NCc3ccccc3OC)[C@@]2(c2ccccc2)C1 29393999 KDUXHHKTTUZCSP-GOTSBHOMSA-N 348.490 4.105 30 1 EIEF Cc1cc2c(O)c3c(c(O)c2o1)[C@@]1(C)CC[C@H]2C[C@@]2(C)C1=C(O)C3=O 64559038 MVSHREZIIDDWGS-RNFJLKLCSA-N 340.375 4.239 30 1 EIEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2n1cncn1 253703316 OPPZNEHAUJDDQH-XJEPWFOTSA-N 337.467 4.261 30 1 EIEF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(F)c(C#N)c1)CC2=O 587467388 QYUBOBZOLYGVHH-FQEVSTJZSA-N 339.366 4.236 30 1 EIEF N#Cc1csc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587613316 OAHWHOKAXJDSAL-APWZRJJASA-N 349.367 4.028 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)NCC(C)(C)N2C 587909401 VILOWOSLRNBZJF-UHFFFAOYSA-N 340.854 4.389 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc2cc(CN=O)oc2c1 587910333 WASLCOPWUDFFKH-UHFFFAOYSA-N 326.739 4.156 30 1 EIEF CCC(C(=O)Nc1ccc(F)c(F)c1)(C(F)(F)F)C(F)(F)F 3188771 RNORAKTVJWPBOP-UHFFFAOYSA-N 335.194 4.424 30 1 EIEF biogenic CN(Cc1ccco1)c1ncnc2ccc(-c3cccc(C#N)c3)cc12 4268456 CTBGJTXJMKRAPU-UHFFFAOYSA-N 340.386 4.398 30 1 EIEF Brc1ccc(-c2csc(/N=C\N3CCCC3)n2)cc1 12728176 SBXVPSPHKHXYDP-YBEGLDIGSA-N 336.258 4.328 30 1 EIEF C=CCC/C=C/C=C/C#CCCCCCC[C@H]1C(=O)O[C@@H](C)[C@@H]1O 238772793 CJMUGJLGEQOFLP-GYZBGIMKSA-N 330.468 4.331 30 1 EIEF C=C1[C@@H]2CC[C@@H](C2)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587817559 MGMVAQKQINHJOY-CWPVMISGSA-N 336.248 4.304 30 1 EIEF N#Cc1c(-c2cccc([N+](=O)[O-])c2)c2ccc3ccccc3c2oc1=O 1857588155 MQEUECOHVLGUPE-UHFFFAOYSA-N 342.310 4.393 30 1 EIEF CCCCNc1cccc(S(=O)(=O)c2cc(C)cc(C)c2)c1C#N 5838054 JGCYMLHCADNZIC-UHFFFAOYSA-N 342.464 4.220 30 1 EIEF C=C1CC[C@@H]2CCC3=C(C2(C)C)[C@@](OC)(CC(C)=C[C@@H](O)C1)OC3=O 13385191 PEIJBVSHZDEKRL-VWKPWSFCSA-N 346.467 4.056 30 1 EIEF Cc1ccccc1C(=O)O[C@@H]1OC(O)=C(Cl)/C1=N\c1ccccc1 102981934 CWPFPQKSSMJOOT-KETZHDHUSA-N 343.766 4.247 30 1 EIEF COc1cccc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)c1 169329703 KOCJNQVOESCPKY-UHFFFAOYSA-N 333.434 4.494 30 1 EIEF CCCCCCCC/C=C\CCCCCC[C@@H]1C(=O)O[C@@H](O)[C@@H]1O 238764897 VDUIQHBYJYLMJO-NZOFTYSSSA-N 340.504 4.486 30 1 EIEF N#CCc1ccc(Nc2nc3n(n2)CCC[C@@H]3c2ccc(F)cc2)cc1 299835008 UVUFHBHHORVNIB-GOSISDBHSA-N 347.397 4.153 30 1 EIEF N#Cc1ccc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1 587134920 RCCNVXGZLMEJNL-RQOWECAXSA-N 335.235 4.300 30 1 EIEF Fc1cc(Br)c2nc(C=NOCc3ccccc3)[nH]c2c1 587189347 ACAVRPRATNXVJJ-UHFFFAOYSA-N 348.175 4.015 30 1 EIEF CCCc1c(O)ccc2c1O[C@H](c1c[nH]c3c(C#N)cccc13)CC2=O 587478397 ARVVKUDYPPFKIB-IBGZPJMESA-N 346.386 4.404 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](C)CC(=O)O)cc1 587905929 NFDLTBOCUJFYKZ-ZDUSSCGKSA-N 328.795 4.327 30 1 EIEF COc1cc(/C=C/C=C/C(=O)c2ccc(F)cc2)cc(OC)c1O 653781729 RWJDEAIEBGUESG-GGWOSOGESA-N 328.339 4.001 30 1 EIEF O=C(CS)NCCCCCCn1ccc2cc(F)c(Cl)cc21 1772620565 RTEHDWCEVNBWHB-UHFFFAOYSA-N 342.867 4.040 30 1 EIEF CCOC(=O)[C@H]1C(=O)C=C(c2ccc(F)cc2)C[C@@H]1c1ccccc1 33756731 QWIIFQFGVSOWJH-UYAOXDASSA-N 338.378 4.145 30 1 EIEF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)OC3=CC(=O)C(=O)CC3=C[C@@H]12 169720399 OHNKHVXVPKMGCI-YHELAOLJSA-N 328.452 4.370 30 1 EIEF CC(C)Oc1cc2c(C#N)cn(-c3ccc(C(=O)O)cc3)c2cc1F 202399347 KZYMKQSABSLPPE-UHFFFAOYSA-N 338.338 4.127 30 1 EIEF C=CCc1c(O)c2c(c(O)c1OC)[C@]1(C)CCC(C)=C(C)C1=CC2=O 211921658 OFMBZRYSOMGDMQ-OAQYLSRUSA-N 340.419 4.346 30 1 EIEF CCN(CC)C1=CC(=O)C(=CC=C2C=Cc3ccccc3N2C)C=C1 1857623366 YXPJLJSKNPNGNF-UHFFFAOYSA-N 332.447 4.325 30 1 EIEF Cc1c(-c2cc(Cl)cc3c2OC(C)(C)C3=O)ccc(N)c1C#N 84739029 LYROGCOPDUPBEE-UHFFFAOYSA-N 326.783 4.123 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccccc1N1CCCCC1=O 587902417 FLDMGGAQJRXUCK-UHFFFAOYSA-N 339.822 4.265 30 1 EIEF CCCC(=O)Nc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906503 IIFQSKVKUKCCEW-UHFFFAOYSA-N 327.811 4.487 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)CC(C)(C)O2 587909471 XIXCJIHWZBVSCW-UHFFFAOYSA-N 340.806 4.492 30 1 EIEF N#Cc1ccc(NCc2cc3cc(Cl)ccc3nc2O)cc1F 1857571644 KZRMUFFPMBYBAV-UHFFFAOYSA-N 327.746 4.217 30 1 EIEF O=C(/C=C/c1ccc2c(c1)OCO2)c1nccc2c1[nH]c1ccccc12 1857758129 PSMPMENQRRNTFI-FNORWQNLSA-N 342.354 4.341 30 1 EIEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(C(C)(C)C)cc1 2356409066 XMRWSUHUVBACJM-JTDSTZFVSA-N 341.499 4.002 30 1 EIEF C=C(C)[C@@H]1CCC(=C)[C@H](C2=C(O)[C@H](C)CC2=O)[C@@H]1C=C(C)C(=O)OC 2356421520 MSOQVSJVBDMWGJ-VUNQQRPYSA-N 344.451 4.301 30 1 EIEF CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(=O)O[C@H](c3ccoc3)C[C@]12C 2356443618 RFVDAQVCSYMNTE-JEIKXUOUSA-N 328.408 4.226 30 1 EIEF C[C@@H]1CCc2nc(N)c(C#N)c(-c3ccc(Br)s3)c2C1 20058394 ZMTZFMRDSMIBOG-MRVPVSSYSA-N 348.269 4.151 30 1 EIEF C=CCCn1cc(SCC/N=C2\CCCN2C)c2ccccc21 26400033 GRSNFUQRADCYQV-FMQUCBEESA-N 327.497 4.434 30 1 EIEF CCC[C@]12CCC(=O)C(Br)=C1c1ccc3[nH]ncc3c1C2 34043215 KUNWLKLDJSUPGT-QGZVFWFLSA-N 345.240 4.374 30 1 EIEF N#Cc1cccc(CN2CCC[C@H](Nc3cccc4cnccc34)C2)c1 114337566 HGIRVGIKIQKKOC-FQEVSTJZSA-N 342.446 4.183 30 1 EIEF O=C1C[C@@H](c2ccco2)CC(O)=C1C=Nc1cc(Cl)ccc1O 299872402 JGFKBJOFJYIEHR-JTQLQIEISA-N 331.755 4.300 30 1 EIEF aggregator C[C@H](C#N)c1cccc(-c2nc3cc(Br)cnc3[nH]2)c1 587187931 MDJAJPPEJNONTR-SECBINFHSA-N 327.185 4.014 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2cc(CO)sc2c1 587920573 JSQJMLWWYDWZAP-UHFFFAOYSA-N 328.820 4.455 30 1 EIEF COc1ccc(OC)c(/C=C/C(=O)/C=C/c2c[nH]c3ccccc23)c1 1772634800 XXHXVXMRSMRCFK-FIFLTTCUSA-N 333.387 4.481 30 1 EIEF C=C1CC[C@@H]2[C@](C)(CC[C@H](O)[C@]2(C)C(=O)OC)[C@H]1CCc1ccoc1 2356431027 ZHVWGAYOXLXIHW-ARXXEPJESA-N 346.467 4.135 30 1 EIEF C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(OC(C)=O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 238781423 CHWCRMIZGKCXMG-CYSNJDBQSA-N 330.468 4.450 30 1 EIEF O=C1C=C(c2ccc3ncccc3c2)C[C@@H](c2ccc3c(c2)OCO3)C1 36382220 JEWKFPBMHPAFRT-GOSISDBHSA-N 343.382 4.494 30 3 EIEF CC(=O)N(O)c1ccc(/C=C/c2ccc(Br)cc2)cc1 2000757 SNECASUUJNYUHZ-NSCUHMNNSA-N 332.197 4.362 30 1 EIEF O=C1C[C@@]2(CCc3ccccc32)OC(O)=C1SCc1ccccc1 6580331 IWGSTCQDZDBPEM-HXUWFJFHSA-N 338.428 4.478 30 1 EIEF N#Cc1cccc(NC(=O)COc2cccc(Oc3ccccc3)c2)c1 14738935 YSPJPMSWIIYKKC-UHFFFAOYSA-N 344.370 4.368 30 1 EIEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)NCc3ccco3)cn2)c1 72102134 NJTOEZAIHJFPLF-UHFFFAOYSA-N 337.379 4.009 30 1 EIEF COc1ccc(/C=C/C(=O)c2cccc(-c3ccc(F)nc3)c2)cc1O 82154517 XWNDHNHOMCULNC-VMPITWQZSA-N 349.361 4.498 30 1 EIEF COc1cc2c3c(c1)O[C@H]([C@@](C)(CCC#N)c1ccccc1)[C@@H](C2)C3=O 587431029 XYWVJJVWVZZPMS-HSQYWUDLSA-N 347.414 4.073 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccnc(NC2CCCC2)c1 587905507 XILIGCZEIKKXSC-UHFFFAOYSA-N 326.827 4.498 30 1 EIEF C=C1C=C2[C@H](CCO)C[C@H]3[C@H](CCC[C@H]3CO)[C@]2(C)[C@@H]2[C@H]1C2(C)C 2356420916 RNFZOCGIKSGVAV-YRDAVIKESA-N 330.512 4.188 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(=O)[C@@H](C)CC)C[C@H]12 2356572619 HNBSPEQFYAYDLE-OKDNKWQNSA-N 332.440 4.119 30 1 EIEF CCC=C[C@H](CC)CC(=O)C=C(C)C[C@H](CC)[C@@H](O)CC(=O)OC 2356686927 XTEWMCMHZLQNIR-LNLFQRSKSA-N 338.488 4.225 30 1 EIEF CC[C@@H](C)/N=C1/Sc2nc3ccc(C)cc3cc2CN1CCOC 95544734 HLINZDDCEAFZGB-ATQAJOFPSA-N 343.496 4.252 30 3 EIEF O/N=C(\NCC1CC1)c1cccnc1Oc1ccc2ccccc2c1 72185130 RMJJDINBMMRRJH-UHFFFAOYSA-N 333.391 4.163 30 1 EIEF O/N=C(/c1cccnc1Oc1ccc(F)cc1)N1CCCCCC1 72185256 NMDBQOFOJRLKQW-FXBPSFAMSA-N 329.375 4.025 30 1 EIEF CCCCCCCC(=O)c1ncc(CCSCCCN(C)C)o1 82158088 IVCMPCUFYJMCQB-UHFFFAOYSA-N 340.533 4.445 30 1 EIEF Cc1cccc(CSc2nc(-c3ccccc3C)c(C#N)c(=O)[nH]2)c1 103223481 KUTFGGVZHACTCJ-UHFFFAOYSA-N 347.443 4.218 30 1 EIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1 104095286 IMAOMDXVLDEGFC-GFXBCDTMSA-N 331.371 4.268 30 1 EIEF C[C@]1([C@@H](O)C#CC(F)(F)F)CC[C@@H]2c3ccc(O)cc3CC[C@@H]2C1 169369875 GCEHLIQGBSTENM-QCSYZSNVSA-N 338.369 4.155 30 1 EIEF COc1cc2c3c(ccc(-c4ccc(O)cc4)c3c1OC)C(=O)C=C2 238751429 YZOHWHXKWAVIIJ-UHFFFAOYSA-N 332.355 4.439 30 1 EIEF COc1cc2nc(CSc3ccccc3C#N)[nH]c2cc1Cl 586964902 NYFJPUBYANDVKK-UHFFFAOYSA-N 329.812 4.389 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C)c2[nH]c(=N)sc2c1C 587921372 XBYVRAYIYMUMCD-UHFFFAOYSA-N 342.851 4.388 30 1 EIEF CC(C)=C[C@@H](O)C/C(C)=C/CC/C(C)=C/CC[C@@]12CC(=O)O[C@@H]1O2 15166456 SWUAXGSRSQMBTG-VSZYJUIUSA-N 334.456 4.199 30 1 EIEF CCCC[C@@H](C=O)NC(=O)OC1(Cc2ccccc2)CCCCC1 27086278 YJJMLMACEQCKEM-SFHVURJKSA-N 331.456 4.416 30 1 EIEF C[C@H](Oc1cc(C#N)cnc1N)c1c(Cl)ccc(F)c1Cl 72179406 VIGFRDNZWPHYHT-ZETCQYMHSA-N 326.158 4.121 30 1 EIEF C[C@H]1[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23CN1C 153384347 PSOQPSXOOXHHBU-LJZXKFISSA-N 325.496 4.225 30 1 EIEF CCCc1c(O)ccc2c1O[C@@]1(CCc3ccc(C#N)cc31)CC2=O 587470674 WBIYFRSZLMJVHO-NRFANRHFSA-N 333.387 4.023 30 1 EIEF COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1C#N 587501355 CHDPAOSBBASGRG-FQEVSTJZSA-N 333.387 4.152 30 1 EIEF C[C@H](C#N)c1c(-c2ccccc2F)[nH]c2ccc(S(C)(=O)=O)cc12 587650428 VIGGVFDXQWJJAF-LLVKDONJSA-N 342.395 4.005 30 1 EIEF CC[C@H](C)[C@]1(CC#N)N[C@H](C)Cc2ccc(F)c(Br)c21 587728718 AUHJLRXGCBOVHD-USBNGQNGSA-N 339.252 4.277 30 1 EIEF CCOC(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC)c1 587916635 PQXRILJVGRNYCF-UHFFFAOYSA-N 332.758 4.064 30 1 EIEF O=C(O)C#Cc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1 1857774449 LQJDHDVIFMQDAM-UHFFFAOYSA-N 344.366 4.494 30 1 EIEF CCCCCCC[C@H](O)C=CC(C)=C[C@@H]1[C@@H](O)C(=O)C=C2C=CC[C@@H]21 2356382489 COBSXLQCUDCOES-BPBCIEFSSA-N 344.495 4.273 30 1 EIEF CCCC[C@H](CC)CC(=O)C=C(C)C[C@@H](CC)[C@H](O)CC(=O)OC 2356475876 SZCLBXFHUKXOSA-YQVWRLOYSA-N 340.504 4.449 30 1 EIEF C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=NNC(N)=S)CC[C@@H]12 2356730963 RSUWOSICFQPDCA-OTAXJETPSA-N 345.556 4.384 30 1 EIEF C=CCNC(=O)C(C)(C)[C@@H](O)c1ccccc1/C=C/c1ccccc1 40895380 GZDJZZVBDHTVHK-JWHUVLAVSA-N 335.447 4.219 30 1 EIEF Cc1cc(C)cc(CN/C(=N\O)c2cccnc2OCC(C)(C)C)c1 72102247 VAJJTUCBELHVDI-UHFFFAOYSA-N 341.455 4.049 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@@H](O)[C@@]4(C)COC(C)=O)[C@@H]2CC[C@@H]1C3 238778412 JALUJRPZEDFBIS-FSCQIMEVSA-N 346.511 4.489 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2csc(=N)[nH]2)s1 587920479 FYCUKCXRAHVPIN-UHFFFAOYSA-N 346.864 4.346 30 1 EIEF O=C(/C=C/c1cccc(Cl)c1)c1ccc(OCC2=NCCO2)cc1 1772597081 FPUVGKKMLATBNA-RUDMXATFSA-N 341.794 4.044 30 1 EIEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)C3CCCC3)[C@H](C)[C@@H]21 1772638355 LODSOTOPUXKSHU-LRHPVOMNSA-N 346.467 4.032 30 1 EIEF O=C(C(=Cc1ccccc1)n1cncn1)c1ccc(Cl)cc1Cl 1857622842 ASQNXHPXQLGCKW-UHFFFAOYSA-N 344.201 4.466 30 1 EIEF C=C1CO[C@@H]2C3=CC[C@@H]4[C@H](CC[C@@H]5OC(C)(C)OC[C@@]54C)[C@@H]3CC[C@@H]12 2356779913 YUZYSBYSZBQVGR-NXAUWVTKSA-N 344.495 4.482 30 1 EIEF CC1=C(C)C(=O)C([C@@H](CCCCC(=O)O)c2ccccc2)=C(C)C1=O 102198114 QVLUSSRWAAFKTN-KRWDZBQOSA-N 340.419 4.220 30 1 EIEF C=C1[C@@H](OC(=O)/C(C)=C/C)CC[C@]2(C)CC[C@@H]([C@@H](C)C(=O)OC)C[C@@H]12 238754525 BZWMCEKTBZKOGB-IKGZMDGZSA-N 348.483 4.446 30 1 EIEF C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)C1=CC[C@@]21CCC(=O)O1 299848464 GJNOHSUDUHJTJM-DQHPBMIUSA-N 338.447 4.290 30 1 EIEF COC(=O)Cc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1OC 587899576 DIBMMOIACATJTM-UHFFFAOYSA-N 349.213 4.117 30 1 EIEF O=C1C=CC(=O)c2c1ccc1c2c(O)nc2c3ccccc3ccc12 1772620347 LKCMILIYGIVSBA-UHFFFAOYSA-N 325.323 4.182 30 1 EIEF C=C1C[C@]23COC(=O)C2=CCC[C@@H]3[C@]2(C)C[C@@H](c3ccoc3)OC=C12 2356569266 VYARHBKVZXWZEZ-ZSXPUABSSA-N 338.403 4.471 30 1 EIEF N#Cc1ccc(/N=C(S)/N=C(/N)c2c(Cl)cccc2Cl)cc1 26292667 ORHHQJQFXOBFLI-UHFFFAOYSA-N 349.246 4.188 30 1 EIEF CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Cl)c(Cl)c2)C[C@H]1C 27325438 APFNHKCTTYSMBW-PSLIRLAXSA-N 342.222 4.077 30 1 EIEF CCCCCCCCCC(=O)CC(=O)NCc1cccc([N+](=O)[O-])c1 72107229 ACSLVOGGNGMQPU-UHFFFAOYSA-N 348.443 4.311 30 1 EIEF COc1cccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)c1 84710856 ZXUXDRNFXNQOPS-VQHVLOKHSA-N 336.387 4.481 30 1 EIEF C#CCCCOC(=O)/C=C/C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O 473151843 RNAZQRQNYSAMGX-QCKOWQOJSA-N 342.479 4.477 30 1 EIEF C[C@@]12CCC(=O)C=C1CC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587529558 PFGMSVROGMBXSD-YADHBBJMSA-N 336.431 4.359 30 1 EIEF O=C1C[C@H](c2ccc(C#CCCO)cc2)Oc2c1ccc1c2CCCC1 587530968 XKMIZLGIJZGJPJ-JOCHJYFZSA-N 346.426 4.006 30 1 EIEF Cc1ccc(C(=O)/C=C\c2nc3cc(C(F)(F)F)cnc3[nH]2)cc1 587965647 OFVBOTDGZOCCAE-SREVYHEPSA-N 331.297 4.181 30 1 EIEF COc1cccc2c1C(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)C2 653863968 PBMKYXADBLYWBA-XSFVSMFZSA-N 347.458 4.273 30 1 EIEF CC(=O)N(O)[C@@H](c1ccc(OCCc2ccccc2)cc1)C(C)C 26145173 SWWSDWFIXPPCLG-HXUWFJFHSA-N 327.424 4.243 30 1 EIEF CC(=O)N(O)[C@@H](C)c1ccc(OCc2c(C)cc(C)cc2C)cc1 29572076 JYWHBNWBQBMIKI-INIZCTEOSA-N 327.424 4.490 30 1 EIEF CCC(C)(C)N/C(=N\O)c1ccc(C)nc1Oc1cccc(C)c1 72185255 AIYSTXQSUPMRAG-UHFFFAOYSA-N 327.428 4.405 30 1 EIEF C=C1C=C2[C@H](CCO)C[C@@H]3[C@@H](CO)CCC[C@@H]3[C@@]2(C)[C@H]2[C@@H]1C2(C)C 85545214 RNFZOCGIKSGVAV-FMUJDSSJSA-N 330.512 4.188 30 1 EIEF biogenic,in-vitro N#Cc1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1N 95564131 OHEVGDOJQYSKEW-UHFFFAOYSA-N 338.208 4.361 30 1 EIEF CCCCCCCCC[S@](=O)C1=CC(=O)c2ccccc2C1=O 95586432 LMTVWCHNXOVCFK-HSZRJFAPSA-N 332.465 4.449 30 1 EIEF C=C(C(=O)O)[C@@H]1C[C@@H]2O[C@H]1CC(C)=CCCC(C)=CCC[C@@]2(C)O 254194038 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CCCCCCCCCN(C)c1ccc(F)c(C(=N)NO)c1F 1857613246 QEFOHZOSFLSNPU-UHFFFAOYSA-N 327.419 4.456 30 1 EIEF CC[C@H](C)CC(=O)Oc1ccc([C@H]2O[C@H]2COC(=O)CC(C)C)cc1 2356669526 GBPPJYKZXGTQRC-GZRFBZBPSA-N 348.439 4.057 30 1 EIEF N#Cc1c2c(c(SCCc3ccccc3Cl)[nH]c1=O)CCCC2 73168274 SRZQZLKAMNZCQF-UHFFFAOYSA-N 344.867 4.114 30 1 EIEF N#CCc1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1 149755488 MMPAUJTZOMAOHU-UHFFFAOYSA-N 332.384 4.181 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C(C)(C)CCC#N)N1 587729422 CQORNUCBFNNTMD-MEBBXXQBSA-N 339.252 4.493 30 1 EIEF CC[C@@H](Cc1cccc(C#Cc2cc(Cl)ccc2OC)c1)C(=O)O 587904841 ZFURZHJKGZDKSO-INIZCTEOSA-N 342.822 4.402 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C[C@@H](C)C(=O)O)cc1 587906118 RGUZBOBDWDXXTL-CYBMUJFWSA-N 328.795 4.012 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(N2CCCCC2)n1 587910796 SRVXIAKBHOIABY-UHFFFAOYSA-N 326.827 4.134 30 1 EIEF CCCCCCCC[C@@H]1[C@@H]2C=C[C@@H]3C(C(=O)O)=C[C@H](O)[C@@H]4C[C@@H]1[C@@H]2[C@H]34 2356570696 SBFRUSBMDXTFNO-GLAVBOAUSA-N 344.495 4.423 30 1 EIEF CC(=CCC[C@]12CC(=O)O[C@@H]1O2)CCC=C(C)C[C@@H](O)CC(C)C 2356786995 BDYLCTZYVUWJIV-SXLOBPIMSA-N 336.472 4.279 30 1 EIEF C=C(C)[C@@H]1CCC2=C[C@H](OC2=O)[C@@H](C(=C)C)c2cc(C)c(o2)[C@H]1O 209981316 FUKVJHCKIJOHPW-DKIMLUQUSA-N 328.408 4.119 30 3 EIEF CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C#N 263591205 MIYJXPUOXINHAB-LRHPIFBUSA-N 329.484 4.099 30 3 EIEF COc1ccccc1/C=C1\CC[C@@](CCN(C)C)(C2=CCCC2)C1=O 17198856 REIOOEVRINTDEX-WTYVIMSDSA-N 339.479 4.490 30 1 EIEF COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(C(F)(F)F)cc1 45339123 QSFMUFYBZOPUNR-QPJJXVBHSA-N 338.281 4.021 30 1 EIEF C=C(CO[C@H]1C=C[C@H](c2ccccc2)O[C@H]1COC)c1ccccc1 66139167 UARLSMFJXIBYEQ-FSSWDIPSSA-N 336.431 4.428 30 1 EIEF C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(=O)CC(C)C)C/C=C(\C)CC[C@@H]12 238760844 QOVQVIASNOEVOH-ORQPGIKLSA-N 332.440 4.119 30 1 EIEF CC(C)(C)OC(=O)N1CCC[C@@H](c2[nH]c3cc(F)ccc3c2C#N)C1 587637028 TZQLYEDJXOJPLD-GFCCVEGCSA-N 343.402 4.293 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@H](O)CC(C)(C)O2 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C/C(O)=N\c1ccc(-c2cnc3ccc(-c4cccc(O)c4)nn23)cc1 74386122 XMWTYGSHVPJXHO-UHFFFAOYSA-N 344.374 4.377 30 1 EIEF CNC(=S)N/N=C1C(=C\c2ccc(Cl)cc2)\C[C@H]2C[C@H]\1C2(C)C 1772582023 ITMZUQWTPMFWDA-SBRJUIAXSA-N 347.915 4.239 30 1 EIEF C=C1CC[C@@H]2[C@@H](CC[C@@H]3[C@@](C)(C(=O)OC)CCC[C@@]32C)[C@@H]1CCO 5808245 PQFNNXOKMUDTNO-OVDOOKCHSA-N 334.500 4.347 30 1 EIEF COc1cccc(COc2ccc(OCCCC#N)c(C(C)=O)c2)c1 28222891 RWFMHQHNWOQIKX-UHFFFAOYSA-N 339.391 4.159 30 1 EIEF C/C(COc1ccccc1)=N\N=c1\[nH]c(-c2ccc(C)cc2)cs1 95576475 XHUJUWXPOQTGFO-RCCKNPSSSA-N 337.448 4.407 30 1 EIEF C=C1C[C@]2(C)[C@H]3CC[C@]4(C)[C@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@H]2OC1=O 169342633 BCTSWJAYGBGUMQ-FZAOWKRDSA-N 346.467 4.032 30 1 EIEF CON=C(c1ccon1)c1ccccc1COc1ccc(Cl)cc1 472780284 KHCSPYNZYIEBOL-UHFFFAOYSA-N 342.782 4.306 30 1 EIEF Cc1ccc(NC2(c3nc4cc(C#N)c(C#N)cc4[nH]3)CCCC2)cc1 587237789 XJAZSSZSEVRQIU-UHFFFAOYSA-N 341.418 4.496 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)cc1C=O 587900962 SRLAVGJJKRSBQU-UHFFFAOYSA-N 349.611 4.323 30 1 EIEF CN1[C@H]2CC[C@H]1C(=Cc1ccsc1)C(=O)C2=Cc1ccsc1 1857621805 WYVMFRBWOTYIDF-IRXDYDNUSA-N 327.474 4.322 30 1 EIEF COC(=O)[C@@H]1CCC2=C(C)C(=O)C[C@@H]3[C@@H]4C(C)(C)CC[C@@]4(C)C[C@]213 2356444251 PYIWJULOBQCXEN-SCMUXVNPSA-N 330.468 4.308 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)CCC[C@H](C)[C@H](OC(=O)C(C)=CC)C[C@@H]12 2356504561 WNOPIGGJCNNHEO-DZJNRPSUSA-N 332.440 4.119 30 1 EIEF C=CCC/C(C)=N/N=c1/[nH]c(-c2ccc(OC)cc2OC)cs1 96923756 YUPPRKYVWVNVGM-XDHOZWIPSA-N 331.441 4.003 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])ccc1NC1CC1 587901598 KDYCERBDDVMJNP-UHFFFAOYSA-N 342.782 4.231 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C[C@@H]2CCCN2)cc1 587906258 WWCZHNCGIALFBC-IBGZPJMESA-N 325.839 4.043 30 1 EIEF Cc1sc(-c2ccc(C#N)cc2)nc1OCCCN1CCCCC1 1857650854 XGCVWZLQEFMLEW-UHFFFAOYSA-N 341.480 4.245 30 1 EIEF COc1ccc(NC(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CC#N)C=C2C)cn1 2356309855 UFNYSUTUEGBOSK-SOLBZPMBSA-N 341.455 4.187 30 1 EIEF CCC=CCC=CC[C@@H]1O[C@H]1[C@@H](O)C=CCC=CCCCC(=O)OC 2356516320 TZZBJXZCAVSJCY-ZJOUEHCJSA-N 348.483 4.263 30 1 EIEF C[C@@]1([C@@H](O)C#CC(F)(F)F)CC[C@@H]2c3ccc(O)cc3CC[C@H]2C1 26388639 GCEHLIQGBSTENM-XDKFSHSGSA-N 338.369 4.155 30 1 EIEF CCCc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C3CC3)cc2)cc1 169706165 OUJKZFFXYSWAOH-SFHVURJKSA-N 345.486 4.496 30 1 EIEF Cc1ccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1C#N 587187228 FKIFYHLHLNNWKU-UHFFFAOYSA-N 326.281 4.300 30 1 EIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587191101 OCLOVWHRTBKLPK-SECBINFHSA-N 342.742 4.136 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@](C[C@@H](C)C#N)(c1cccc(F)c1)O2 587383420 BJIJQJPOCWPOQY-ZUOKHONESA-N 338.382 4.127 30 1 EIEF N#Cc1cccc(-c2csc(N/N=C3\CC(=O)c4ccccc43)n2)c1 1772651007 NULNAKJYFWFQIT-CJLVFECKSA-N 344.399 4.084 30 1 EIEF CC1(C)O[C@@H]1CCC=CCOc1cc(=O)oc2cc3occc3cc12 2356601033 HCUAHWJLJNTQPG-GOSISDBHSA-N 340.375 4.432 30 1 EIEF N#Cc1ccc2c(C(=O)c3ccc(OC(F)(F)F)cc3)coc2c1 587278874 VYYGEMIIBCOZRR-UHFFFAOYSA-N 331.249 4.434 30 1 EIEF C=CCc1c(O)cccc1[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587478846 BYHBDSUSECLXGK-FQEVSTJZSA-N 338.403 4.485 30 1 EIEF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC(C(C)C)=CC=CC1=O 587482601 OVPKCDZHGRUXIQ-OAQYLSRUSA-N 340.419 4.160 30 1 EIEF COc1cc(C#N)ccc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587504688 KSKAAVGODLRIAS-JOCHJYFZSA-N 347.414 4.326 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccnc(NC2CCCCC2)n1 587910579 IPWCJPAWQUSRJS-UHFFFAOYSA-N 341.842 4.283 30 1 EIEF N#Cc1ccc(-c2csc(N/N=C3\CC(=O)c4ccccc43)n2)cc1 1772653809 AVHJLYQOWPQXQT-CJLVFECKSA-N 344.399 4.084 30 1 EIEF C=C1[C@H](C(=O)OC)CC[C@@]2(C)c3ccc(C(C)C)c(O)c3CC[C@H]12 2356516816 KQXBCLPCINRICY-QLVMHMETSA-N 328.452 4.475 30 1 EIEF COC(C)=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356527073 VODVRLMPRRXINS-JVFGBDHYSA-N 340.463 4.394 30 1 EIEF COc1ccc(/C=C2/CCCC(C(=O)C(F)(F)F)=C2O)cc1OC 33526523 DZDLDSPWBJEZJZ-FLIBITNWSA-N 342.313 4.215 30 3 EIEF C=C1C[C@H]2[C@@](C)(CO)C(=O)CC[C@]2(C)c2cc(O)c(C(C)C)cc21 40420480 SPFNYVYVVBJTNF-HMXCVIKNSA-N 328.452 4.168 30 1 EIEF CCCCCCCCN1CC[C@@]2(C1)O[C@@H](OC)Cc1ccccc12 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CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(Cl)c(Cl)c2)C[C@H]1C 40873220 APFNHKCTTYSMBW-RFAUZJTJSA-N 342.222 4.077 30 1 EIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\O)CC[C@@H]4[C@H]3CC[C@]21CC 261527168 ISHXLNHNDMZNMC-LSTKGEHOSA-N 327.468 4.144 30 1 EIEF world COc1ccc2[nH]c(C)cc(=NN=Cc3ccccc3Cl)c2c1 299807409 DQDASCRIUGTYJL-UHFFFAOYSA-N 325.799 4.073 30 1 EIEF CCCCOc1ccc(-c2nc(/C=N/c3cc(C)on3)c(O)o2)cc1 103537911 QZZJIWNJRZFILN-YBFXNURJSA-N 341.367 4.273 30 1 EIEF Clc1ccc(/N=C/c2ccc3cc2OCC#C/C=C/C#CCO3)cc1 169363349 OBXUMOSFCLLQQL-BCHSLVGZSA-N 347.801 4.425 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(C#N)c2)N1 587732442 LPQOYBFDZVCVIH-QGHHPUGFSA-N 345.215 4.083 30 1 EIEF C=CCc1cccc2[nH]c(-c3ccc([C@@H]4C[C@@H]4C(=O)OC)cc3)nc12 587787895 XJKFVCWKIIJGNL-IRXDYDNUSA-N 332.403 4.235 30 1 EIEF C(=N\c1nc2ccccc2n1CCN1CCCCC1)\c1cccs1 13116160 SIHXQHBGFVHAIS-HKWRFOASSA-N 338.480 4.334 30 1 EIEF N#Cc1cc(F)ccc1-c1nc2cc(C(F)(F)F)c(C#N)cc2[nH]1 587156942 DCSLPOZKXPOLEF-UHFFFAOYSA-N 330.244 4.131 30 1 EIEF C=CCn1nc(C)c([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c1C 587475040 KMTFXSVCMKYUSN-GOSISDBHSA-N 340.423 4.051 30 1 EIEF CC[C@H](CN)Cc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904750 VZEZPCTXKGMTHP-HNNXBMFYSA-N 327.855 4.276 30 1 EIEF Cc1nc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)[nH]c1C 963190262 DTJBSDWQUGXKIA-SFTDATJTSA-N 342.446 4.239 30 1 EIEF C/C(=N\Nc1ncnc2sc3ccccc3c12)c1ccccc1O 1772618041 XCXFEMHOYVCTHT-SRZZPIQSSA-N 334.404 4.386 30 1 EIEF CNc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1 3827655 LQHMXMOZTNJDHD-UHFFFAOYSA-N 332.491 4.425 30 1 EIEF CCSc1nc([C@@H](C#N)c2cccc3ccccc23)c(CC)c(=O)[nH]1 40584656 YUKNRYCHYONNDA-KRWDZBQOSA-N 349.459 4.253 30 1 EIEF C[C@]1(O)CC[C@H]2[C@H]3CC[C@@]45O[C@@H]4c4oncc4C[C@]5(C)[C@@H]3CC[C@@]21C 253681573 BHMGUHGTRPDBAN-KFLIPSGNSA-N 343.467 4.034 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@](C)(CCC#N)c1ccccc1)O2 587387535 UIDDXDJFJFYLCS-CTNGQTDRSA-N 334.419 4.173 30 1 EIEF C[C@@]1(c2ccc(F)c(C#N)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587508671 WVBXLZJKAQORBE-NRFANRHFSA-N 335.378 4.457 30 1 EIEF CCOc1c(N)cc(Cl)cc1C#Cc1cc(Cl)ccc1OC 587899998 KQANBTBGRPHDHD-UHFFFAOYSA-N 336.218 4.383 30 1 EIEF CCCc1sc(C(=O)O)cc1C#Cc1cc(Cl)ccc1OC 587918585 AMGIFXYMXLZLJY-UHFFFAOYSA-N 334.824 4.461 30 1 EIEF C=CCc1cc([C@H](C)Cc2ccc3c(c2)OCO3)c(OC)cc1O 685935680 XWOKJVMBGVZLKA-CYBMUJFWSA-N 326.392 4.204 30 1 EIEF biogenic,in-vitro C=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)OC(C)=O)[C@H]2CC[C@H]1C3 2356431097 CHWCRMIZGKCXMG-CKUDZXNLSA-N 330.468 4.450 30 1 EIEF Cc1cc(C)nc(N/N=C2/C=C(N3CCCCC3)CC(C)(C)C2)n1 33715720 RNJRMXNHUISSOO-JWGURIENSA-N 327.476 4.051 30 1 EIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(C(C)(C)C)cc2)cc1 113255883 LITCQJZJGQRSND-QGZVFWFLSA-N 333.475 4.451 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc3c(c1)CCCC3)O2 587388003 YTNSOUPVPVQYLG-QFIPXVFZSA-N 346.430 4.230 30 1 EIEF CC(C)C1=CC=CC(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587525404 PHEZKUYQHKEJKB-QFIPXVFZSA-N 336.431 4.381 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2n[nH]cc2C#N)c1 587905354 RRAAEJXYNQHUPW-UHFFFAOYSA-N 333.778 4.010 30 1 EIEF Oc1ccccc1/C=N\CCNc1ccnc2cc(Cl)ccc12 1772602277 SJUJATRAFIXKSB-NDENLUEZSA-N 325.799 4.125 30 1 EIEF N#Cc1ccc([C@H](c2c(O)ccc3ccccc23)N2CCCC2=O)cc1 1772616041 NLTVTRGCQPTOLZ-JOCHJYFZSA-N 342.398 4.129 30 1 EIEF CC(=O)[C@@H](C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2Cl)cc1 169686260 JPSFGXBTDKTNPI-CQSZACIVSA-N 347.201 4.328 30 1 EIEF C=C[C@](C)(O)C=C[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@@]21C 2356436741 YQHPIWOMQVRDNX-OHNKGQGDSA-N 332.484 4.432 30 1 EIEF C=C1C[C@]23COC(=O)C2=CCC[C@@H]3[C@]2(C)C[C@H](c3ccoc3)OC[C@@H]12 2356464856 UXHYMHXWRGLCBB-VXXGZENSSA-N 340.419 4.203 30 1 EIEF N#Cc1ccc2c(C(=O)c3cc(Cl)ccc3[N+](=O)[O-])coc2c1 587277910 HQKJGNFCCWSGMB-UHFFFAOYSA-N 326.695 4.097 30 1 EIEF CCCc1c(O)ccc2c1O[C@H](CCc1ccc(C#N)cc1)CC2=O 587467588 FGJCBYILPQCJCH-MRXNPFEDSA-N 335.403 4.183 30 1 EIEF C=C1CCCC[C@@]23N(C(=O)OCC)CC[C@@]12c1cc(F)ccc1N3C 1772587193 ZAVWLFDQRPWSCB-VQTJNVASSA-N 344.430 4.202 30 1 EIEF C[C@H]1CCC2=C(CCCC2(C)C)C2=C1CO[C@@]1(O)C=CC(=O)C=C21 1858752 KVISAICAHCFDRV-ZSEKCTLFSA-N 326.436 4.004 30 1 EIEF biogenic C=C(C(=O)OC)[C@H]1CC/C(C)=C\CC[C@@](C)(O)/C=C/C[C@@]2(C)O[C@@H]2C1 5831600 HRPMNAKVKOFOIM-UMHYFYLISA-N 348.483 4.097 30 1 EIEF N#Cc1ccc(NC(=O)NC(=N)Cc2c(Cl)cccc2Cl)cc1 6524951 CLLSHQKXLJBGGZ-UHFFFAOYSA-N 347.205 4.207 30 1 EIEF CCCc1c(O)ccc2c1O[C@@]1(CCC(F)(F)C[C@@H]1C#N)CC2=O 587465307 HDKBIDOWDPIZPH-DIFFPNOSSA-N 335.350 4.008 30 1 EIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1sccc1C)CC2=O 587493020 FLTLPGGOGRTOFZ-LJQANCHMSA-N 341.432 4.489 30 1 EIEF COc1cc(C#N)ccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587501934 CXWAUXDLJCAHPY-HXUWFJFHSA-N 333.387 4.152 30 1 EIEF C=CCn1cccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577353 NDHGLWSISFSPEM-WIYYLYMNSA-N 347.370 4.083 30 1 EIEF CCO[C@@H](COC)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905650 DAEMELCPFISREH-FQEVSTJZSA-N 344.838 4.472 30 1 EIEF Cc1n[nH]c(Nc2ccc(C(F)(F)F)c(Br)c2)c1C#N 13781038 NRBAGJHDJRLAQZ-UHFFFAOYSA-N 345.122 4.115 30 1 EIEF Cc1ccc([C@]2(CCCC#N)CC(=O)c3cc(C)cc(N)c3O2)cc1 587385596 DRIIMVKMKWBKBX-NRFANRHFSA-N 334.419 4.440 30 1 EIEF Cc1sccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897126 VIZGCJCHVHBFOW-UHFFFAOYSA-N 338.259 4.074 30 1 EIEF CC=C=C[C@H](CCC)[C@]1([C@@H](O)C=CCC=CCCCC(=O)O)CO1 2356306668 PKQPMJAEXYJODX-WXIMOSBKSA-N 334.456 4.021 30 1 EIEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]21CCC(=O)O1 2356473206 XFDFDWJXWMKQGW-RGRLZIOBSA-N 340.463 4.370 30 1 EIEF COc1cc(OC)c(C(=O)/C=C/c2ccnc3ccccc23)c(OC)c1 13827231 IYIZDPPUIOYKHY-CMDGGOBGSA-N 349.386 4.157 30 1 EIEF O=C1C[C@]2(CCCN(Cc3ccccc3)C2)OC=C1c1ccccc1 26379330 KCLSYVJFZPTZHK-QFIPXVFZSA-N 333.431 4.052 30 1 EIEF CN1c2ccccc2C(=O)N(c2ccccc2)[C@@H]1c1ccc(C#N)s1 95580947 GFRRRZQIQVJJEX-LJQANCHMSA-N 345.427 4.415 30 1 EIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cccc3ccccc23)cc1 113411335 XFNOYKDZCXTNFV-KRWDZBQOSA-N 327.427 4.307 30 1 EIEF CCCCCCCC(=O)NCCCc1nc2cc(C)c(F)cc2[nH]1 587228619 UTOIRLJNKHKTGQ-UHFFFAOYSA-N 333.451 4.420 30 1 EIEF N#CCc1c(-c2ccco2)[nH]c2c1c(Br)cc1n[nH]cc12 587622785 HADKGTJVEOWVFN-UHFFFAOYSA-N 341.168 4.133 30 1 EIEF COc1cc(C)ccc1-c1nc2cc(C#N)cc(Br)c2[nH]1 587924736 CYUOWJRWHKQEMV-UHFFFAOYSA-N 342.196 4.181 30 1 EIEF CN(C)c1ccc([C@@H]2NCCc3c(Cl)cc(Cl)cc32)cc1C#N 963117417 YRPCIBGCQQVPGQ-SFHVURJKSA-N 346.261 4.166 30 1 EIEF CCCCCCC=C[C@@H]1[C@H](O)C[C@@H](O)[C@@H]1CC=CCCCC(=O)O 2356314101 GSMXUTFSNFLEPK-WJFTUGDTSA-N 338.488 4.072 30 1 EIEF CO[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356655362 BYKGBGGTSKSTJK-NPQLIOMISA-N 344.495 4.493 30 1 EIEF CC[C@@](O)(c1cccc(OCC#Cc2ccccc2)c1)c1nccs1 26283822 VTZCZHQVRGDHKK-OAQYLSRUSA-N 349.455 4.220 30 1 EIEF CCOC(=O)C(C)(C)Oc1cccc(/C=C/C(=O)c2ccccc2)c1 71331832 PCDQKGURNMHRQO-BUHFOSPRSA-N 338.403 4.303 30 1 EIEF CC(C)n1nc(C(F)(F)F)cc1/C(CSc1ccccc1)=N/O 95576416 BSYSOPLODLLXCF-UDWIEESQSA-N 343.374 4.453 30 1 EIEF O=[N+]([O-])c1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1 586902458 FEJWZVZIPKJBMQ-UHFFFAOYSA-N 329.315 4.131 30 1 EIEF COc1cccc(C)c1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587787043 PPHBNLLOHGHXSU-UHFFFAOYSA-N 331.297 4.437 30 1 EIEF CCc1nc(-c2ccccc2C#Cc2cc(Cl)ccc2OC)no1 587903155 XQUNTGNTDJTYID-UHFFFAOYSA-N 338.794 4.361 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(CO)c(C)c2c1 587907432 MWLKGINBKXTMEK-UHFFFAOYSA-N 325.795 4.030 30 1 EIEF COc1cccc([C@@H](C)Cc2nc3cc(C#N)cc(Cl)c3[nH]2)c1 587932240 RIPMRQIFDFVXIN-NSHDSACASA-N 325.799 4.443 30 1 EIEF C[C@]12C=CC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]21CCC(=O)O1 1857533855 WSCJRPPRHYHIFU-RGRLZIOBSA-N 338.447 4.146 30 1 EIEF COC(=O)C1=CC=C(C(C)C)CCC(C)=CC[C@H](O)[C@]2(C)O[C@H]2CC1 2356802415 SEUNZKDRGIBKTO-ZJOUEHCJSA-N 348.483 4.097 30 1 EIEF C=CC(C)(C)c1c2c(c(OC)c3ccc(=O)oc13)C(=O)CC(C)(C)O2 3641073 ZXNGKCRKOLCCPJ-UHFFFAOYSA-N 342.391 4.009 30 1 EIEF biogenic CO/N=C(/c1ccc(Cl)cc1)C1(c2ccccc2C(=O)O)CC1 72185123 HTXQNLKDOSWQKU-SILNSSARSA-N 329.783 4.121 30 1 EIEF N#Cc1cc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)ccc1N 587248549 ASNVLIXKPQEEFY-UHFFFAOYSA-N 340.386 4.263 30 1 EIEF N#CCCn1nc(-c2ccccc2)cc1[C@H]1COC2(CCCCC2)O1 1857560982 OMQMFLNSOFFDFN-LJQANCHMSA-N 337.423 4.212 30 1 EIEF CCCCC[C@@H](O)C=CC1=C(CC=CCCCC(=O)O)C(=O)CC1 2356708433 PRFXRIUZNKLRHM-QGZVFWFLSA-N 334.456 4.345 30 1 EIEF COc1ccc([C@]2(C#N)CC[C@H]3Nc4ccccc4[C@@H]3C2)cc1OC 3999044 TXVHHNWPXMIHBE-YRISNDGFSA-N 334.419 4.227 30 1 EIEF biogenic N#Cc1c(-c2ccco2)cc(-c2ccc(Br)cc2)nc1N 20058402 AJPBCLVGONMGPF-UHFFFAOYSA-N 340.180 4.225 30 1 EIEF CC1=CC[C@H](C(C)(C)NC(=S)N/N=C(\C)c2ccccc2)CC1 169312763 QUMZVOHEOVTJCC-LBSLPOPVSA-N 329.513 4.400 30 1 EIEF C=CC(C)(C)c1cc2cc(-c3ccc(O)cc3O)c(=O)oc2cc1O 210530803 LQPKNOXKQAQTIU-UHFFFAOYSA-N 338.359 4.040 30 1 EIEF C[C@H]1[C@H]2CC[C@H]3[C@@H]4/C(=N/O)C=C5C=CCC[C@]5(C)[C@H]4CC[C@]23CN1C 238734392 RMQJIPPPSVTITL-DOIDJLAFSA-N 340.511 4.486 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(N)cc1C(F)(F)F 587913686 CECCQMHYKAQISP-UHFFFAOYSA-N 343.707 4.489 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)C2CC2)c(F)c1 587916426 KWNFQCQITJQKQK-UHFFFAOYSA-N 328.770 4.480 30 1 EIEF C=C[C@](C)(O)CCC=C(CCC=C(C)C)COC(=O)CC(C)(C)O 2356470437 AKCWKACKPGSALW-FQEVSTJZSA-N 338.488 4.081 30 1 EIEF CCC=CCC=CC[C@@H]1O[C@H]1[C@H](O)C=CCC=CCCCC(=O)OC 2356516317 TZZBJXZCAVSJCY-DYXWJJEUSA-N 348.483 4.263 30 1 EIEF COc1ccc(/C=C2\CCCC(C(=O)C(F)(F)F)=C2O)cc1OC 33526524 DZDLDSPWBJEZJZ-DHZHZOJOSA-N 342.313 4.215 30 3 EIEF CC(C)COc1ncccc1/C(=N/O)N[C@@H]1C[C@H](C)CC(C)(C)C1 72183633 YGTBROMBDBRYBK-LSDHHAIUSA-N 333.476 4.057 30 1 EIEF C/C(=N\N=C(/N)C[C@@H](O)c1cccc2ccccc12)c1ccc(F)cc1 299824857 XUZOMUJAJBNFLX-LSCMLXDISA-N 349.409 4.184 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc2sc(C(N)=O)cc12 587920441 FJVJBOYEXQREKW-UHFFFAOYSA-N 341.819 4.062 30 1 EIEF COc1ccc(/C=C2/CN(C)/C(=N/c3ccc(OC)cc3)S2)cc1 1857588982 QRUZOBOCAAEOKQ-NWVQBMAASA-N 340.448 4.411 30 1 EIEF Cc1cc(C#Cc2nc3ccc(C(C)(C)C)cc3[nH]2)ccc1[N+](=O)[O-] 587261911 JWXJJMLLIXBEPT-UHFFFAOYSA-N 333.391 4.477 30 1 EIEF N#Cc1ccc2c(C(=O)c3cccc(F)c3Br)coc2c1 587279093 ZONFALILWYFMAD-UHFFFAOYSA-N 344.139 4.437 30 1 EIEF C#Cc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587603474 OXXPACNFKBNSDN-SIKLNZKXSA-N 342.350 4.076 30 1 EIEF Cc1c([C@@](O)(C(C)C)C(F)(F)F)ccc(C#N)c1C(F)(F)F 653869541 LVUGWKHGHLIJEV-LBPRGKRZSA-N 325.252 4.291 30 1 EIEF C=C(C(=O)OC)[C@@H]1CC[C@@H]2O[C@@H]2CCCC(C)=CCC[C@]2(C)O[C@H]2C1 2356604036 OOGAYASMOXZBPC-AGRFSFNASA-N 348.483 4.337 30 1 EIEF C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(C(=O)OC)CCC[C@]3(C)[C@@H]2C[C@@H]1O 2356604642 BSMXGJOGRNXRNP-YXEXTMMPSA-N 332.484 4.265 30 1 EIEF CN1CC[C@H](c2c[nH]c3ccc(-n4ccc5cc(C#N)ccc54)cc23)C1 26467458 GICLBCNIUVZSAV-KRWDZBQOSA-N 340.430 4.403 30 1 EIEF C=C1[C@H]2COC(=O)/C(=C\C)[C@H]2C(C(C)C)=C[C@H]1OC(=O)/C=C(\C)CC 85912417 DGIQURYKMOLFSK-DDSVOJJISA-N 344.451 4.142 30 1 EIEF endogenous,in-man N#Cc1cc2nc(CCc3ccccc3F)[nH]c2cc1C(F)(F)F 587149824 MFQQXXLJFZYREF-UHFFFAOYSA-N 333.288 4.378 30 1 EIEF N#CC[C@]1(c2cccc(C#N)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587502873 FUWFKJQGNBICAM-JOCHJYFZSA-N 342.398 4.211 30 1 EIEF CC[C@H](C)[C@@]1(CC#N)N[C@@H](C)Cc2ccc(F)c(Br)c21 587728719 AUHJLRXGCBOVHD-XMZIXOGTSA-N 339.252 4.277 30 1 EIEF CC(C)(C)C1=C[C@H](O)[C@]2(C)C[C@@H]3O[C@]3(C)CC[C@@H]3O[C@]3(C)CC[C@@H]12 2356796385 NELYVYNLBHTMHZ-SRMSECHUSA-N 334.500 4.235 30 1 EIEF CCC[C@]1(CC(=O)O)OCCc2c1sc1c(C)ccc(C#N)c21 13980184 YNXRVNCHLCERRJ-GOSISDBHSA-N 329.421 4.124 30 1 EIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC 29051933 KJERDZXUYXDSKQ-CDSHGXNMSA-N 326.480 4.129 30 1 EIEF CC(=O)/C=C(C)/C=C/C=C(C)/C=C/[C@@]1(O)C(C)(C)CCC[C@]1(C)O 29346255 UHXSBDJTAQIFEF-ZNFWXQDMSA-N 332.484 4.273 30 1 EIEF O=S(=O)(c1ccc(Oc2ccccc2)cc1)[C@H]1CCC[C@H](S)C1 29468230 XOVSRAFNJNQNRK-WMZOPIPTSA-N 348.489 4.494 30 1 EIEF in-vivo O=C1C(O)=C(c2csc3ccccc23)C(=O)C(O)=C1c1ccccc1 37866062 CWUQTEMXMKCOTG-UHFFFAOYSA-N 348.379 4.292 30 1 EIEF CN1[C@H]2CC[C@H]1CC(=NO[C@@H](c1ccccc1)c1ccc(C#N)cc1)C2 102012567 OHADTTKJQSZNEI-FKBYEOEOSA-N 345.446 4.277 30 1 EIEF COc1ccc(Cl)cc1C#CCc1cccc(C(=O)O)c1Cl 587899130 ZTUCONZRYZFKDB-UHFFFAOYSA-N 335.186 4.294 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)cc1N 587900402 LFKXEXCXQNWCAH-UHFFFAOYSA-N 336.616 4.093 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(C(F)(F)F)c1 587913919 NYNWVDBZKGJBJT-UHFFFAOYSA-N 326.701 4.473 30 1 EIEF O=C(/C=C/c1ccccn1)c1ccn2cc(-c3ccccc3)ncc12 1857607843 KHLPQCLNEMMUJI-MDZDMXLPSA-N 325.371 4.292 30 1 EIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)C(CC)CC)C(=C)[C@@H]3C[C@H]12 1857765201 BGIMTFHISCLLBP-NAIAOIPJSA-N 346.467 4.199 30 1 EIEF CO[C@]1(C(C)C)C=C2C(=O)C[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@H]2CC1 2356552312 LPYIFWOTSGRWLD-XAVVYEHISA-N 334.500 4.140 30 1 EIEF CC(C)C1=C(O)C(=O)C2=C(CC[C@@]3(C)C(C)(C)C(=O)CC[C@]23C)C1=O 2356713777 RNKRIUHSDRDXJU-RTWAWAEBSA-N 344.451 4.098 30 1 EIEF N#Cc1ccc(C2=C(c3ccc(O)cc3)c3ccc(O)cc3C2)cc1 29469361 SNNGUJCURSLZOL-UHFFFAOYSA-N 325.367 4.485 30 1 EIEF O=C1c2ccccc2N[C@H](c2ccccc2)N1/N=C/c1ccc(F)cc1 49823376 SIRXOGJLMFFGCX-BTVXTAIASA-N 345.377 4.426 30 1 EIEF CC(C)C[C@H]1CC(c2ccc(C(=O)O)cc2)=NN1c1ccc(C#N)cc1 62224764 LHKJKDCBPKTPDW-IBGZPJMESA-N 347.418 4.286 30 1 EIEF CCCCCCCC(=O)/C=C/CCCCCCCC(=O)NCCO 66078434 WNJZMZRWSVOCGY-NTCAYCPXSA-N 339.520 4.311 30 1 EIEF C[C@H]1COc2c(O)c3c(c(O)c21)C(=O)C(O)=C1C(C)(C)CCC[C@@]13C 85723142 COIADPXBOMABHV-GWNMQOMSSA-N 344.407 4.070 30 1 EIEF CCOC(=O)c1cc2c(cn1)[nH]c1ccc(C#C[Si](C)(C)C)cc12 170135888 CFMPKKXOXYNZHF-UHFFFAOYSA-N 336.467 4.122 30 1 EIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(C)s1)CC2=O 587493316 FSFDJNOXAZCECS-LJQANCHMSA-N 341.432 4.489 30 1 EIEF COc1ccc(/C=N\N=c2/cc[nH]c3ccccc23)c2ccccc12 64574067 LDQWQEQMJZDLQE-UCQKPKSFSA-N 327.387 4.265 30 1 EIEF C=CCc1cc(NC(C)=O)c(O)c(-c2ccc(OC)c(CC=C)c2)c1 72113756 KNYQXFHNRYTONS-UHFFFAOYSA-N 337.419 4.483 30 1 EIEF Cc1cccc(Oc2nc(C)ccc2/C(=N/O)NCc2ccccc2)c1 72184222 PYHVFDMHBAKCLP-UHFFFAOYSA-N 347.418 4.416 30 1 EIEF C=C[C@@H]1OC[C@@]2(COC(=O)NC3CCCCC3)[C@@H](C)C=C(C)[C@H]1[C@@H]2C 504667766 AETPGHAWXAGDBJ-HKWIXDGRSA-N 347.499 4.465 30 1 EIEF biogenic C[C@@H](c1nc2cc(C#N)c(C#N)cc2[nH]1)c1ccccc1C(F)(F)F 587098738 UJDFQVRNLBXATI-SNVBAGLBSA-N 340.308 4.477 30 1 EIEF Cc1cccc(C)c1[C@@]1(C=O)CC(=O)c2ccc3c(c2O1)CCCC3 587523886 MAUJIHZPKIXHTB-QFIPXVFZSA-N 334.415 4.242 30 1 EIEF CC(C)(C)OC(=O)N1CC(c2[nH]c3ccc(F)c(Cl)c3c2C#N)C1 587632361 VHHVDOHJZHFBHI-UHFFFAOYSA-N 349.793 4.166 30 1 EIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=C[C@H]2CC[C@H]1C2 587890980 HVVJJLSETVAOMU-OCCSQVGLSA-N 334.246 4.012 30 1 EIEF C=C1CCC(=O)[C@H](C)CC[C@@H]2[C@@H]1C[C@]2(C)C(=O)CC[C@@H](C)OC(C)=O 2356392298 YFANHSXVYPZBKH-PJRJUOCSSA-N 348.483 4.265 30 1 EIEF C=C1[C@H](OC(=O)C(C)=CC)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)O)C[C@@H]12 2356574664 ICZYXHWGOOKQGA-KXENWXKVSA-N 334.456 4.358 30 1 EIEF CC1=C(c2cc(C(C)C)c(O)cc2C)C(=O)C(C(C)C)=C(O)C1=O 85972003 LCYBFRVRIDYNSS-UHFFFAOYSA-N 328.408 4.217 30 1 EIEF endogenous,in-man CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1 103943043 JNPIVMSTMUPFEO-FBKQIBBUSA-N 341.407 4.067 30 1 EIEF Cc1cc([C@@H](C#N)c2ccccc2F)nc(Nc2ccc(C#N)cc2)n1 138874871 CGZCDBPKRPDRST-KRWDZBQOSA-N 343.365 4.195 30 1 EIEF CCCCCCCC(=O)NCCCc1nc2cncc(Cl)c2[nH]1 587228496 QSTIIVCLKPDFTE-UHFFFAOYSA-N 336.867 4.021 30 1 EIEF C#CCOc1ccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587478654 GUJNNALTDLEIMM-HXUWFJFHSA-N 336.387 4.063 30 1 EIEF C#C[C@@]1(CCc2ccccc2)CC(=O)c2ccc(O)c(CCC)c2O1 587489785 PTLQMFKCJUZEPO-JOCHJYFZSA-N 334.415 4.315 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ncc(C(F)(F)F)cc1F 587913813 JBZKXJLLEDFXHN-UHFFFAOYSA-N 329.680 4.301 30 1 EIEF CCCCCCCCCC(=O)N/C(=C\c1ccc(O)cc1)C(=O)O 653878483 LCWMLAAWWWWZBR-VKAVYKQESA-N 333.428 4.075 30 1 EIEF C#C[C@]1(CCc2ccccc2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962570964 OFINWHFMMDROAN-HXOBKFHXSA-N 349.474 4.042 30 1 EIEF C/C(=N/O)[C@H]1CC[C@@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 1857571629 SLYPLXIICAIYLS-KEHJYFCGSA-N 343.467 4.164 30 1 EIEF C=C(O[C@@H]1CC(=C)[C@@H]2CCC(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]21)C(C)=CC 2356579414 BODYUABFXLXDOL-WPVAHCMFSA-N 326.436 4.492 30 1 EIEF O=C1C=C(c2ccc3cc[nH]c3c2)C[C@@H](c2ccc3c(c2)OCO3)C1 36382256 PLHZEEJOEMGVQC-QGZVFWFLSA-N 331.371 4.427 30 3 EIEF CC1=C2CCc3cc(C(=O)OCc4ccccc4)ccc3N2CCC1=O 13580696 CZYBVVFRJWTXNF-UHFFFAOYSA-N 347.414 4.043 30 1 EIEF C=C(C(=O)OC)[C@H]1CC/C(C)=C/CC[C@@](C)(O)/C=C/C[C@@]2(C)O[C@@H]2C1 15161885 HRPMNAKVKOFOIM-QLVRTIADSA-N 348.483 4.097 30 1 EIEF CCCCCCCCCCCCCCC(=O)C(=O)NCCC(=O)O 66259257 UWGZWKCCCYBTSM-UHFFFAOYSA-N 341.492 4.238 30 1 EIEF COc1nc(-c2nc3ccccc3[nH]2)cc(-c2ccc(C)o2)c1C#N 96922212 PHGILCTZOLNIPG-UHFFFAOYSA-N 330.347 4.074 30 1 EIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 103580944 OFZGDCPVTRXVMD-WECAROLCSA-N 331.437 4.365 30 1 EIEF C=CC(=O)CC(=O)C[C@@H](c1ccc(O)cc1)c1ccc2cc[nH]c2c1 139416714 XXRYVJYTELWTSO-FQEVSTJZSA-N 333.387 4.110 30 1 EIEF COc1cc(C(=O)/C=C/c2ccccc2-c2ccc(F)nc2)ccc1O 299870394 WEWBKTFAEWWCQO-RMKNXTFCSA-N 349.361 4.498 30 1 EIEF CCCCCCC[C@H]1OC(=O)c2cc(N3N=C(C)CC3=O)ccc21 1772620108 CBLDBELOHKLSHL-QGZVFWFLSA-N 328.412 4.371 30 1 EIEF COc1cc(C(=O)/C(C)=C/c2ccc(OC)c(O)c2)c2ccccc2n1 1857534631 OTGSSTSYGBSYSD-JLHYYAGUSA-N 349.386 4.244 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2[C@@H](C)C[C@H]1[C@@H]3O 2356455300 OFHSUFNHFAYLOW-IRPUPFGMSA-N 332.484 4.257 30 1 EIEF COC(=O)C1=CC=C(C(C)C)CC[C@](C)(O)C=CC[C@]2(C)O[C@@H]2CC1 2356520162 BVJUMQYSTBMEPO-NRSPTQNISA-N 348.483 4.097 30 1 EIEF COC(=O)[C@@]1(C)CC(=O)C2=C(c3ccoc3)C[C@]3(C)C2=C1CC[C@H]3C 38305531 UZOFSGSGPZZHSD-NSZCRDCNSA-N 340.419 4.322 30 1 EIEF Nc1nc(-c2ccc(Cl)s2)cn1/N=C/c1ccc(Cl)cc1 45368431 GSFLINCRZIOQNV-CNHKJKLMSA-N 337.235 4.383 30 1 EIEF COc1ccc2[nH]c(C)c/c(=N/N=C\c3ccccc3Cl)c2c1 48308750 DQDASCRIUGTYJL-JAIQZWGSSA-N 325.799 4.073 30 1 EIEF CC(C)CN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1 62178528 LRDJLTAHLHTZGY-GGAORHGYSA-N 345.490 4.392 30 1 EIEF N#Cc1cc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c2cc1C(F)(F)F 586900403 BKZGAAYCKMTESU-BLLLJJGKSA-N 343.308 4.022 30 1 EIEF C=CCc1cccc2nc(CSc3nc(-c4cccnc4)no3)[nH]c12 586966611 FYXLOBJUPUKTCL-UHFFFAOYSA-N 349.419 4.029 30 1 EIEF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(C(C)C)=CC=CC1=O 587482597 OVPKCDZHGRUXIQ-NRFANRHFSA-N 340.419 4.160 30 1 EIEF CCOC(=O)c1ccccc1CC#Cc1cc(Cl)ccc1OC 587897975 CNQSSJKEBAYWPW-UHFFFAOYSA-N 328.795 4.120 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2NCCS2)c(F)c1 587916690 SIKACFDRDCJGQH-GOSISDBHSA-N 347.842 4.223 30 1 EIEF O=C1CC[C@@H](O)C(=O)C1=C(O)CCCCCCCCc1ccccc1 2356806661 AHKNLJQOSYNJAG-LJQANCHMSA-N 344.451 4.065 30 1 EIEF O=C1CC2(CCN(CCc3ccccc3)CC2)OC=C1c1ccccc1 26295509 NTJLMCXCRRDOFG-UHFFFAOYSA-N 347.458 4.094 30 1 EIEF S=C(N/N=C/c1cc2ccccc2nc1Cl)NC1CCCCC1 58654919 BIRCRMGLWPEVFO-YBFXNURJSA-N 346.887 4.019 30 1 EIEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@H](C=O)C3 103110034 RIMFXDHZLWJSOU-GXGUJNRRSA-N 332.484 4.387 30 1 EIEF C/C=C/C(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCC)cc2)cc1 142348390 YATUZRDIGDZMHN-JXTAAOLFSA-N 347.458 4.108 30 1 EIEF C=CC[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21 204882286 VCMZRFQODPCUAH-FZVWNVPGSA-N 326.480 4.457 30 1 EIEF N#Cc1cc(Cl)c2[nH]c([C@H](CN)Cc3ccc(Cl)cc3)nc2c1 587069752 KBPAVSAPUFABOA-LBPRGKRZSA-N 345.233 4.026 30 1 EIEF COc1ccc([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587506300 OUJGZYDADJOAQT-JOCHJYFZSA-N 347.414 4.348 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(N)c(C(F)(F)F)c1 587913755 FXQYEABEZDRKKK-UHFFFAOYSA-N 343.707 4.489 30 1 EIEF N#Cc1ccc(Cn2ccnc2)cc1OCCCCc1ccccc1 28251205 SUXXIEYIKBWNGK-UHFFFAOYSA-N 331.419 4.205 30 1 EIEF COc1cc(-c2sc3ccccc3c2C#N)cc(OC)c1OC 28816748 MESPYZNHSIDFHV-UHFFFAOYSA-N 325.389 4.466 30 1 EIEF CCCCCC/C=C/C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(=O)O 78937938 SJIRTDBAYKOBAL-COJKCNNISA-N 336.472 4.158 30 1 EIEF in-vitro CC(C)=CCC/C(C)=C/CC1=C(O)C(=O)C(O)=C(C(=O)C(C)C)C1=O 85830557 PZEOSBHYDXGSMS-UKTHLTGXSA-N 346.423 4.070 30 1 EIEF CO/N=C/[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@@H]1N2C 116767027 NRLIFEGHTNUYFL-OLEHEDAKSA-N 327.255 4.192 30 1 EIEF investigational CCCCCCCCNC1=C(Cl)C(=O)c2nc(C)ccc2C1=O 1857542725 ZUIQHXISXCQLFX-UHFFFAOYSA-N 334.847 4.170 30 1 EIEF Cc1ccc(C(=O)CCCC#Cc2ccc(C3=NCCO3)cc2)s1 1857543276 XDWJMVBWHZPDLS-UHFFFAOYSA-N 337.444 4.238 30 1 EIEF CO[C@]12CC[C@]3(C)C(=O)C=CC3=C1CC[C@@H]1[C@@H](C)C(=O)CC[C@]12C 2356671276 SOHXMQHQDKVMCB-WINKNHKLSA-N 328.452 4.023 30 1 EIEF N#Cc1cccc2c1C=Cc1ncc(-c3ccccc3F)cc1[C@H]2O 38883252 YXYUWEOFQBCCPC-NRFANRHFSA-N 328.346 4.325 30 1 EIEF c1nc(CCCS/C(=N\C2CCCC2)NC2CCCCC2)c[nH]1 73195641 GFCZIYIOXQZPFE-UHFFFAOYSA-N 334.533 4.296 30 1 EIEF CCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccnc1 104075904 CNUCJCKZJFHVDI-FBKQIBBUSA-N 340.423 4.233 30 1 EIEF C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3CC[C@]21C 253915668 IMONTRJLAWHYGT-ILHTXMRTSA-N 340.463 4.063 30 1 EIEF CCCN1[C@H](C)Cc2ccccc2[C@]12C=C(C)C(=O)c1cccc(O)c12 963234138 UXNJIMIJTZSUEY-MWTRTKDXSA-N 347.458 4.435 30 1 EIEF C#C[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@@H]4[C@@H]3CC[C@@]2(C)C1 2356473730 OIDVIXDTUUEECQ-IMBXCKPPSA-N 328.496 4.353 30 1 EIEF C=C[C@]1(C)CC[C@H]([C@]2(C)O[C@@H]2C=C[C@](C)(CO)OC)C[C@@H]1C(=C)C 2356655690 KNRYDHYIBCELSZ-PZAQWVNCSA-N 334.500 4.282 30 1 EIEF C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC1=CC(=O)OC1 14486534 MHAKMDGRIRPMBD-PZBISTMVSA-N 346.467 4.202 30 1 EIEF CC(C)/N=C(/N)c1ccc2[nH]c(=O)c3sc4ccccc4c3c2c1 28467841 KLTFIYCFZPZYRT-UHFFFAOYSA-N 335.432 4.010 30 1 EIEF CCCCCCCCOc1ccc(-n2cc(C(=O)O)cn2)cc1C#N 36350309 QXVJNIIXJZUFFM-UHFFFAOYSA-N 341.411 4.181 30 1 EIEF CCCCCCC/C=C/[C@@H]1O[C@H]2[C@H](O)C=C3C[C@@H](O)C[C@H]3[C@@H]2C=C1C 85640068 SCHUFNFKKZAGMU-AOWXDDHASA-N 346.511 4.305 30 1 EIEF O=C(CCCCCCCC(=O)c1ccc(C(F)(F)F)cc1)NO 103206859 TWOKKEAKHUBCEZ-UHFFFAOYSA-N 331.334 4.124 30 1 EIEF CC(=O)[C@H]1[C@H](C#N)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 254080464 VSBHRRMYCDQLJF-AGNRALNMSA-N 341.495 4.265 30 1 EIEF N#Cc1cc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)ccc1O 587188957 VTZYFGOGWQMOEM-UHFFFAOYSA-N 341.370 4.386 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCCc3cc(C#N)ccc31)O2 587386954 MZSIMTUMAYEZTD-NRFANRHFSA-N 332.403 4.036 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(F)c(Cl)c1N 587915724 TVWWRWBSBACAEU-UHFFFAOYSA-N 328.145 4.262 30 1 EIEF Brc1ccccc1/C=N\Nc1ccc2ccccc2n1 34700856 IMZWHRDXHICNSJ-WQRHYEAKSA-N 326.197 4.443 30 1 EIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(Br)cc2[nH]1 587189505 CZSGJYMUQNPRKJ-JTQLQIEISA-N 342.196 4.337 30 1 EIEF CCCCCC#C[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601460 GFRJLBXSFLDGBE-MJGOQNOKSA-N 336.387 4.306 30 1 EIEF N#Cc1ccccc1-c1ccc2ncnc(NCc3cccnc3)c2c1 4258364 YUVPFBVVHXSPDD-UHFFFAOYSA-N 337.386 4.176 30 1 EIEF N#Cc1c(-c2ccccc2)nc(NC(=O)C2CC2)nc1-c1ccccc1 29063946 GLJCWVLDRAJSHH-UHFFFAOYSA-N 340.386 4.031 30 1 EIEF O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc2cc[nH]c2c1 140328327 BJEWEFPMNNLTGS-LUZURFALSA-N 331.371 4.128 30 1 EIEF CC(C)=CCC(=O)[C@@]1(O)C(O)=C([C@@H](C)C(C)C)C(=O)[C@@H]1CC=C(C)C 169369188 GVFHKEUSQBNJLV-CKJXQJPGSA-N 348.483 4.302 30 1 EIEF CN(C)[C]1C=C(N=C2CCCN2Cc2ccccc2)c2ccccc2N1 2356830619 OEGPIONLZPHZKO-UHFFFAOYSA-N 345.470 4.199 30 1 EIEF C=CCc1c(O)cc(O)c2c1O[C@@H](c1ccc(Cl)cc1)CC2=O 40379820 FUALIEHRQJHCMG-MRXNPFEDSA-N 330.767 4.186 30 1 EIEF CC(C)=C[C@@H](O)C/C(C)=C/CC/C(C)=C/CC[C@H]1C(=O)O[C@H]2O[C@H]21 238741054 MWCBIZFZQBYZJE-JZWXXNTASA-N 334.456 4.055 30 1 EIEF Cc1nc(COc2cccc(-c3nc4ccc(C#N)cc4[nH]3)c2)cs1 587020224 ISTLVAQAYGDSBU-UHFFFAOYSA-N 346.415 4.446 30 1 EIEF CC(C)(C)[C@]1(CS)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587615550 YEUSJJIIRHXULO-HNAYVOBHSA-N 344.432 4.069 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc2c(Cl)ncnc12 587911763 QIGBVCUZQZYOGL-UHFFFAOYSA-N 329.186 4.345 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(C(F)(F)F)c1N 587913825 JSUZWDJEXHYWCV-UHFFFAOYSA-N 343.707 4.489 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc2c(s1)C(Cl)=NCN2 587921108 SQGYFSSPVJVPGT-UHFFFAOYSA-N 337.231 4.178 30 1 EIEF C=C(C)[C@H]1Cc2c(cc(OC)c3c2O[C@H](c2ccccc2)C[C@H]3O)O1 14439322 YSSBMAXDHVQWJV-ZACQAIPSSA-N 338.403 4.132 30 1 EIEF Fc1ccccc1/C=N\Nc1nc(-c2ccccn2)nc2ccccc12 33331115 ZZVCWFVEEJCMAK-QRVIBDJDSA-N 343.365 4.277 30 1 EIEF Cc1ccc(/C(=N/O)NCC(C)(C)C)c(Oc2cccc(F)c2)n1 72182366 OWVSPPZTTPNFSA-UHFFFAOYSA-N 331.391 4.093 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](C#N)c1ccccc1Cl)O2 587379108 SPQNIJPCHNFLLY-LIRRHRJNSA-N 340.810 4.262 30 1 EIEF CCCNC(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC)c1 587916943 ZEURZOQRVPPSAK-UHFFFAOYSA-N 345.801 4.027 30 1 EIEF C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccccc1)Cc1ccccc1 2356873342 YGGABIIDQOOCOT-TZRRMPRUSA-N 344.502 4.032 30 1 EIEF CS/C=C\C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C 136393185 YGBHBIXCSYCCOR-XAPFYCCESA-N 334.481 4.447 30 1 EIEF CCc1ccc(NC(=S)N/N=C\c2ccnc3ccccc23)cc1 1857534662 AEBRSIWLOLALCU-BKUYFWCQSA-N 334.448 4.118 30 1 EIEF COC(=O)C1=CC[C@H](C(C)=CCC=C(C)C)[C@@H]1[C@@H]1C(=O)C=C[C@@H]1C 2356729913 RQRBUFOWUWHSOT-JSJNYSNDSA-N 328.452 4.416 30 1 EIEF O=C1C=CC(=CC2=C3Nc4ccccc4C(C(=O)O)=C3CCC2)C=C1 13122689 JOUUZKNLSOSIRM-UHFFFAOYSA-N 331.371 4.010 30 3 EIEF C=C(CC)C(=O)c1ccc(OC(C)(C)C(=O)O)c(Cl)c1Cl 26501726 JTJYQJMUVWDILL-UHFFFAOYSA-N 331.195 4.384 30 1 EIEF C/C(=N/NC(=S)Nc1ccccc1)c1ccc(Br)cc1 33318870 VFWXTVKYTDZZQO-WQRHYEAKSA-N 348.269 4.160 30 1 EIEF C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\O)CC[C@@H]4[C@H]3CC[C@@]21CC 299853347 ISHXLNHNDMZNMC-GJEDXEFRSA-N 327.468 4.144 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC[C@@H]2C#N)N1 587738960 DVGGJPNUYKCZGX-NSODJVPESA-N 337.236 4.031 30 1 EIEF CN(C)c1ccc([C@H]2NCCc3c(Cl)cc(Cl)cc32)cc1C#N 963117409 YRPCIBGCQQVPGQ-GOSISDBHSA-N 346.261 4.166 30 1 EIEF Cc1ccc2c(c1)cc(/C=C/C(=O)c1ccc(Cl)cc1)c1nnnn12 1857555572 VUKXIGGCZFCTSW-WEVVVXLNSA-N 348.793 4.135 30 1 EIEF CCc1c(C)[nH]c2c1/C(=N/NC(=S)Nc1cccc(C)c1)CCC2 40575600 BIHSSXRZXRZPNE-OQKWZONESA-N 340.496 4.221 30 1 EIEF C=CC[C@H](C(=O)OCC)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587525128 QJYFMHTZSVZXIL-DYESRHJHSA-N 342.435 4.045 30 1 EIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC[C@@H]2C#N)N1 587738774 CSDJDCJHKYEHEM-SIVJFFJCSA-N 337.236 4.031 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(N2CCCC2)c1 587903765 PAHGTMNXQLNGEL-UHFFFAOYSA-N 339.822 4.161 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(C)cc(C#N)c2c1 587908739 HZINAUGRYKMTKD-UHFFFAOYSA-N 332.790 4.477 30 1 EIEF COc1ccc(Cl)cc1C#Cc1nc(C)ccc1Br 587910641 LRIUUTFBRWBJTB-UHFFFAOYSA-N 336.616 4.214 30 1 EIEF COC(=O)C1=CCCC(C)=C[C@@H]2OCC(C)=C2CC[C@]2(C)O[C@H]2CC1 2356645381 NVBLQPUZABQFTK-ZJOUEHCJSA-N 346.467 4.259 30 1 EIEF CCCCCC=CCC=CC[C@@H]1O[C@@H]1[C@H](O)C=CCCCC(=O)O 2356769353 BTADBLVCZDLXJK-WSTZPKSXSA-N 336.472 4.399 30 1 EIEF C/N=C(/N)Nc1ccc(OCc2ccccc2)c(Oc2ccccc2)c1 28005629 JUAKAIIXWLGHFO-UHFFFAOYSA-N 347.418 4.414 30 1 EIEF Cc1c/c(=N\N=C\c2ccccc2)c2cc(C(F)(F)F)ccc2[nH]1 45189218 FSAILJBLACXIAC-SSDVNMTOSA-N 329.325 4.430 30 1 EIEF CCCCCCC[C@H](O)CC(=O)CCc1ccc(OC)c(OC)c1 100885581 IKXQNPSOQKPFAU-KRWDZBQOSA-N 336.472 4.317 30 1 EIEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@H](OC(=O)[C@@H](C)CC)C[C@@H]12 104355643 HNBSPEQFYAYDLE-YLGYSHLISA-N 332.440 4.119 30 1 EIEF endogenous,in-man C=C1CC[C@@H](C)[C@](C)(CCC2=CCOC2=O)C/C=C\C=C/1C(=O)OC 238746959 UAYXKLJOJBUGGL-XGDYOGRISA-N 344.451 4.288 30 1 EIEF N#Cc1ccc2c(C(=O)c3ccccc3OC(F)(F)F)coc2c1 587277655 BYAWPXOVCFCECV-UHFFFAOYSA-N 331.249 4.434 30 1 EIEF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(C#N)c(F)c1 587871031 NXVUXGWHWABHJT-UHFFFAOYSA-N 325.318 4.088 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c[nH]c2cccc([N+](=O)[O-])c12 587911180 MMWZKFGFZLNUMG-UHFFFAOYSA-N 326.739 4.138 30 1 EIEF CCC1([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)COC1 963186045 FVXJWEIVPKGTRG-NHCUHLMSSA-N 332.447 4.277 30 1 EIEF C=C[C@@](C)(O)CCC=C(CCC=C(C)C)COC(=O)CC(C)(C)O 2356470438 AKCWKACKPGSALW-HXUWFJFHSA-N 338.488 4.081 30 1 EIEF C=CCc1c(O)c(OC)cc2c1O[C@@H](c1ccc3c(c1)OCO3)[C@@H]2C 2356549785 FQNCUTFRYXECPL-NSPYISDASA-N 340.375 4.095 30 1 EIEF O=[N+]([O-])c1ccc(Cl)cc1N/N=C/c1cccc2cccnc12 5852701 OWZXXNXBZUKAIS-VXLYETTFSA-N 326.743 4.242 30 1 EIEF Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1 43020786 ZBTYEEFUASVDCN-IBGZPJMESA-N 339.870 4.231 30 1 EIEF N#Cc1ccc2[nH]c(C(=O)c3c(Cl)ccc(F)c3Cl)nc2c1 587132827 IJPRHWOTNFCDJC-UHFFFAOYSA-N 334.137 4.111 30 1 EIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)CCC=C(C)CC[C@H]12 2356664575 APOQWKMQOYCBGK-RTBURBONSA-N 344.451 4.430 30 1 EIEF C=C(C)[C@@H](C)c1cc2c(cc1O)OC[C@H](c1ccc(O)cc1O)C2 14613091 UGWHNVINPXBBMX-TZMCWYRMSA-N 326.392 4.202 30 1 EIEF biogenic CC1=NC(C)=C(C(=O)OC(C)(C)C)[C@@H](c2ccc(F)cc2)[C@@H]1C#N 169724001 ORSRILAOERIICK-WBVHZDCISA-N 328.387 4.139 30 1 EIEF CC[C@@H](Oc1ccccc1F)c1nc2cc(Cl)nc(C#N)c2[nH]1 587155170 KCBNQYABBTUMHX-GFCCVEGCSA-N 330.750 4.152 30 1 EIEF CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@@H]1c1cccc(Cl)c1 1857597070 QBFPLWKBLBQKTJ-QGZVFWFLSA-N 341.794 4.137 30 1 EIEF C=C[C@](C)(CO)[C@]1(C)CCN2CCc3c([nH]c4ccccc34)[C@]2(C)C1 2356624443 XJJPDDTUVCUION-VSKRKVRLSA-N 338.495 4.226 30 1 EIEF CCCCCCCC[C@H](O)C=CC=CC=C[C@H](O)CCCC(=O)O 2356673429 NGTXCORNXNELNU-OALUTQOASA-N 338.488 4.382 30 1 EIEF Cc1cc(-c2ccc(-c3nc4ccncc4c(O)c3C#N)cc2)ccn1 73296278 LKTSKFINPOYPKI-UHFFFAOYSA-N 338.370 4.245 30 1 EIEF O=C1OC2(CCCCC2)OC(O)=C1/C=N/c1nc2ccccc2s1 101934911 JEBRTIRDPCMMDX-VCHYOVAHSA-N 344.392 4.002 30 1 EIEF C=C(Br)[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587669286 CMAFRXICOHZWDH-QTTZVWFDSA-N 349.041 4.072 30 1 EIEF CCOc1ccccc1OCc1nc2cc(C#N)cc(Cl)c2[nH]1 587779957 KFSRYQKSXXMEBJ-UHFFFAOYSA-N 327.771 4.066 30 1 EIEF C=C(C)[C@@H]1C[C@]23[C@H](O1)O[C@H]2[C@](C)(Cl)C=C(Br)C3(C)C 2356672246 BGXXYVUFQBVGSR-PRHQYYMVSA-N 347.680 4.379 30 1 EIEF CC1(C)CCC[C@]2(C)C3=CC4=CC(=O)C(=O)C=C4O[C@@]3(C)CC[C@@H]12 5963601 QLFLHSQZFRDPFM-YYWHXJBOSA-N 326.436 4.290 30 1 EIEF biogenic,in-vivo O=C(/C=C/C=C/c1ccc([N+](=O)[O-])cc1)c1cc(Cl)ccc1O 38541604 URSZPQHMBZIGRY-ZPUQHVIOSA-N 329.739 4.406 30 1 EIEF COC(=O)[C@@]12O[C@@H]1CC[C@H]1[C@](C)(CCc3ccoc3)[C@@H](C)CC[C@]12C 238752579 VLQDIEZDFOOCSQ-ILNDGXBSSA-N 346.467 4.375 30 1 EIEF C=CCn1nc(C)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1C 587516009 QIVKTEGHIOSSOU-IBGZPJMESA-N 336.435 4.271 30 1 EIEF C=C1CCCC[C@@]23N(C(=O)OC)CC[C@@]12c1cc(Cl)ccc1N3C 1772621795 YOPIRFHCWJYCMV-RBUKOAKNSA-N 346.858 4.326 30 1 EIEF CC(=O)OC[C@]1(CCc2ccoc2)[C@H](C)CC[C@H]2C(C)=CC(=O)C[C@H]21 2356650794 RKLKUDUPLQCMJO-CGRMTHRGSA-N 344.451 4.343 30 1 EIEF C=CCc1cc(OC)c2c(c1)[C@H](C)[C@H](c1ccc(O)c(OC)c1)O2 13383556 CPRYHVRGHCAOEE-HXPMCKFVSA-N 326.392 4.375 30 1 EIEF biogenic CC#CCOc1cc([C@H](CO)Cc2cccc3ccccc23)ncc1C 27624143 KVUPZIXEOLSMPL-FQEVSTJZSA-N 345.442 4.264 30 1 EIEF N#Cc1c(O)nsc1Nc1cc(F)ccc1Oc1ccccc1 28707453 QAFGFIHMXLHXFZ-UHFFFAOYSA-N 327.340 4.395 30 1 EIEF N#CCCNC1CCN(c2cccc(-c3cc4ccccc4[nH]3)c2)CC1 618008690 YPTWSRVPXSAGKC-UHFFFAOYSA-N 344.462 4.307 30 1 EIEF O=C1C(=C2C=Nc3ccccc32)Nc2ccc(Br)cc21 1857572666 HZERURQYNLLHGV-UHFFFAOYSA-N 325.165 4.185 30 1 EIEF C=CCn1c2ccccc2c(=O)c2cc(C#Cc3ccccn3)ccc21 36388937 LHSUROLMIRFSKT-UHFFFAOYSA-N 336.394 4.136 30 3 EIEF C[S@](=O)c1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N 38147739 CTOMJEIBBNGGHQ-HSZRJFAPSA-N 347.461 4.020 30 1 EIEF C#CCOc1ccc(-c2nc3c(Br)cc(C)cc3[nH]2)cc1 587564714 VYUCXLJHFOHUEM-UHFFFAOYSA-N 341.208 4.313 30 1 EIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(C2CCC2)N1 587728337 AIGQDIJERMTNDL-QFYYESIMSA-N 337.236 4.031 30 1 EIEF Cc1ccc(C(=O)/C=C\c2nc3c(Cl)cnc(Cl)c3[nH]2)cc1 587967198 MIIPVGDQCMAIPU-SREVYHEPSA-N 332.190 4.469 30 1 EIEF CC(=O)N(O)[C@H](c1ccc(OCCc2ccccc2)cc1)C(C)C 26145181 SWWSDWFIXPPCLG-FQEVSTJZSA-N 327.424 4.243 30 1 EIEF CCCc1c(O)ccc2c1O[C@]1(CCc3cc(C#N)ccc31)CC2=O 587467184 DNRYHHKUOQXDRK-OAQYLSRUSA-N 333.387 4.023 30 1 EIEF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1C#N 587504837 LLCXTCWTGUDACF-FQEVSTJZSA-N 333.387 4.152 30 1 EIEF CC[C@H](C)[C@@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571642 RDIFLCAMQQQJEY-QKMWGZLOSA-N 337.375 4.052 30 1 EIEF C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC=C(COC(=O)CCC)[C@H]2C1 2356568949 QMFZWTGKTJJOCF-WRWLIDTKSA-N 334.456 4.202 30 1 EIEF C=C[C@]1(C)CC[C@@H]2[C@](O)(CC[C@@H]3[C@](C)(COC=O)CCC[C@@]23C)C1 2356751420 FBIBCVHHUGXVNK-WMDQAZIPSA-N 334.500 4.489 30 1 EIEF C=CCc1cc(OC)c2c(c1)[C@@H](C)[C@H](c1ccc(O)c(OC)c1)O2 13383555 CPRYHVRGHCAOEE-CWTRNNRKSA-N 326.392 4.375 30 1 EIEF biogenic C=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@@]4(C)C2=CC[C@@H]1C3 45356283 SLYZUHXZXFOIQP-VORIWDROSA-N 328.452 4.228 30 1 EIEF O=C1/C(=C(O)/C=C/c2ccc(O)cc2)CC/C1=C\c1ccc(O)cc1 101123169 OKDXVPBWQNZEPQ-JNXXTEORSA-N 334.371 4.370 30 1 EIEF C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@@](C)(COC=O)[C@@H]3CC[C@@]2(O)C1 200556410 FBIBCVHHUGXVNK-LEKSSAKUSA-N 334.500 4.489 30 1 EIEF C=C1[C@@H]2C[C@@H](O)[C@H]3[C@]4(C)CCCC(C)(C)[C@@H]4CC[C@]3(C2)[C@@H]1OC(C)=O 238751442 QKPODPHHYPOPHY-DNUTWTKLSA-N 346.511 4.488 30 1 EIEF CCC[C@@]1(CC#N)N[C@@H](C)Cc2ccc(F)c(Br)c21 587730013 FCIJFZNDLORUQH-BONVTDFDSA-N 325.225 4.031 30 1 EIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C#Cc2ccccc2)N1 587817686 DPMAEQIFYZYAHJ-KPZWWZAWSA-N 344.227 4.215 30 1 EIEF CCCOc1cccc(C#Cc2cc(Cl)ccc2OC)c1C#N 587900477 QAWRCNKXYSYKHP-UHFFFAOYSA-N 325.795 4.409 30 1 EIEF COc1ccc2nc(NC(=O)c3ccc(N=[N+]=[N-])cc3)sc2c1 1911580363 FTGUCSKPHPVCMJ-UHFFFAOYSA-N 325.353 4.499 30 1 EIEF CCCCC[C@H](O)C=C[C@H]1O[C@@H]1CCCCCCCC(=O)OC 2356321672 KFOCHZHHOIMDSQ-RCCFBDPRSA-N 326.477 4.155 30 1 EIEF CCCCCCC=CCC[C@H]1CCCNC(=O)C=CCCC(=O)N1 2356788267 BZNNSVPAQUIGMN-SFHVURJKSA-N 334.504 4.024 30 1 EIEF O=C1CCCC2=C1[C@@H](c1cccc(O)c1)C1=C(O)c3ccccc3C1=N2 193966 DVDCSLLRBXLGNB-GOSISDBHSA-N 343.382 4.269 30 1 EIEF CCCCCC#C/C=C/C(=O)OC/C=C/c1ccc(O)c(OC)c1 238742394 SJQLPYXKRCHKGP-BFWCKKHCSA-N 328.408 4.097 30 1 EIEF C=C(C)COc1ccccc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441120 RMZJVMIBHCYQMM-IIBYNOLFSA-N 336.387 4.139 30 1 EIEF C[C@@H](CCC#N)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587732745 MMZMVTQNNZEJKD-WMFXKJRFSA-N 325.225 4.103 30 1 EIEF CCCCCCCCCCCCN1CCSCCS1(=O)=O 96021237 MFYJELVMSGAORJ-UHFFFAOYSA-N 335.579 4.286 30 3 EIEF C=CCc1cc2c(c3c1O[C@@H](c1ccc(O)c(OC)c1)[C@@H]3C)OCO2 13340051 NTHOSUNVVUWMGQ-ADLMAVQZSA-N 340.375 4.095 30 1 EIEF biogenic Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccc(N(C)C)cc2)n1 29125967 IBADKRNVNHVAIW-UHFFFAOYSA-N 343.352 4.127 30 1 EIEF O=C(Nc1ccc(Cl)cc1)O/N=C1\CCCC2=C1[C@@H]1CCC[C@H]1N2 40575847 QXTOSJVKWYHRCP-YQBFYPLFSA-N 345.830 4.454 30 1 EIEF CN1C[C@@H](c2ccccc2)C/C1=N\C(=O)Nc1cccc(Cl)c1 169315573 BSGFRTBTNWRHML-HGNXGAGXSA-N 327.815 4.390 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Br)ccc1N 587899663 FAPJWBBIQXKPDR-UHFFFAOYSA-N 336.616 4.093 30 1 EIEF CCCCCCC=CCCC[C@H](CNC)[C@H](CCN)CCC(=O)O 2356294430 BFLMXAFJHKGEMK-RBUKOAKNSA-N 340.552 4.349 30 1 EIEF C=C1[C@H](OC(=O)C(C)=CC)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)OC)C[C@@H]12 2356381837 BZWMCEKTBZKOGB-GQXXFKRGSA-N 348.483 4.446 30 1 EIEF COc1ccc(OC)c(C(=O)/C(C)=C/c2ccc(N(C)C)cc2)c1 3917766 AJMWJDGKNKNYEW-WYMLVPIESA-N 325.408 4.056 30 1 EIEF COc1ccc(/C=C/C(=O)c2cc3c(cc2OC)OCS3)cc1F 114996293 JCBWDOBITDGOHF-HWKANZROSA-N 346.379 4.181 30 1 EIEF CC[C@H](Oc1ccccc1Cl)c1nc2cc(C#N)c(C#N)cc2[nH]1 587061100 ANMPPULXVPUDPA-INIZCTEOSA-N 336.782 4.490 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ncccc1C(=O)OC(C)(C)C 587913111 HPGOUIZWRXUCCG-UHFFFAOYSA-N 343.810 4.099 30 1 EIEF N#Cc1ccc2oc(C(=O)c3ccc(Br)cc3)cc2c1 957577777 NCVAXCALQWQAEL-UHFFFAOYSA-N 326.149 4.298 30 1 EIEF C=C1C(=O)O[C@H]2C=C(COC(=O)CC(C)C)CCC=C(C)CC[C@H]12 2356782205 DCBNPSQJFILSPX-MSOLQXFVSA-N 332.440 4.120 30 1 EIEF CCC[C@@]1(CC(=O)O)OCCc2c1sc1c(C)ccc(C#N)c21 28564199 YNXRVNCHLCERRJ-SFHVURJKSA-N 329.421 4.124 30 1 EIEF CCCN1C(=O)/C(=C2\C=CC(OC)=CC2)S/C1=N\c1ccccc1 40953396 YLHPHYCMEUZLOF-DCBMACRLSA-N 340.448 4.404 30 1 EIEF CC(C)=CCC[C@@H](C)CCN1C(=O)/C(=C(/C)O)C(=O)[C@@H]1CC(C)C 101164011 PVOAJUMEJIJJRT-JNVCUCAMSA-N 335.488 4.417 30 1 EIEF CC1=C(O)[C@@](C)(Cc2cccc(C(=O)c3ccccc3)c2)SC1=O 102090850 BXFRDXDUKVMADT-HXUWFJFHSA-N 338.428 4.324 30 1 EIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C=C(NC)C1=O 238787157 XPUIUJFWMLQCPG-SFPRVHAESA-N 341.495 4.357 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(N(C)C)sc2c1 587920705 LBWNNCUWBANQNR-UHFFFAOYSA-N 342.851 4.424 30 1 EIEF CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@]2(O)C(=O)CC[C@@]21C 2356460760 IIJNLYZZSXXPOF-IOXUAXACSA-N 344.495 4.084 30 1 EIEF CC(C)C1=C[C@]23C[C@@H]2C(=O)[C@H]2C(C)(C)CCC[C@@]2(C)C3=C(O)C1=O 2356842836 MYXDEHICRISYIS-IHQZYZBUSA-N 328.452 4.385 30 1 EIEF CCN(CC)c1ccc(C=CC(O)=C2C(=O)c3ccccc3C2=O)cc1 2356867176 VSJKQXKRXIAMMV-UHFFFAOYSA-N 347.414 4.437 30 1 EIEF C=C1C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@H]([C@@H]3[C@H]1CC[C@@]3(C)O)C2(C)C 13372913 UEUBGZRBSVKCEF-QWQPUNKNSA-N 340.463 4.221 30 1 EIEF biogenic C#CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13671387 XJXJKHNJQNIBHJ-UOUDCZANSA-N 328.496 4.209 30 1 EIEF C=C1C[C@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](OC(C)=O)[C@]4(C)CC[C@H]32)OC1=O 28008419 BCTSWJAYGBGUMQ-RNPSNPMKSA-N 346.467 4.032 30 1 EIEF CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(F)cc2)C[C@H]1c1ccccc1 33756730 QWIIFQFGVSOWJH-ICSRJNTNSA-N 338.378 4.145 30 1 EIEF C/C(=N\N=C(/N)C[C@H](O)c1cccc2ccccc12)c1ccc(F)cc1 299825345 XUZOMUJAJBNFLX-PGLVWIQMSA-N 349.409 4.184 30 1 EIEF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1coc2cc([N+](=O)[O-])ccc12 587278936 BHTPBARZTZBLRM-FPYGCLRLSA-N 338.275 4.145 30 1 EIEF C#C[C@]1(C2CCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352001 IBQCWVYOIFHEOQ-PZJWPPBQSA-N 336.362 4.062 30 1 EIEF C#Cc1ccc2c(c1)CC[C@@]21CC(=O)c2ccc(O)c(CCC)c2O1 587481558 MSJYUPZJBSPWHY-JOCHJYFZSA-N 332.399 4.133 30 1 EIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C(C)(C)CCC#N)N1 587729419 CQORNUCBFNNTMD-BONVTDFDSA-N 339.252 4.493 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc2c3c(c1)CCCN3CCC2 587907651 QUZKMXLIRLKORU-UHFFFAOYSA-N 337.850 4.447 30 1 EIEF COc1ccc(Cl)cc1C#CCc1ccc(C(F)(F)F)cn1 587914689 LLDBLWZNKRWADA-UHFFFAOYSA-N 325.717 4.357 30 1 EIEF C=C1C[C@@]23CC[C@H]1C[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)OC)[C@@H]1C[C@H]3O 2356512183 ONFJCCYBMKOQJD-JXVIKTFJSA-N 332.484 4.099 30 1 EIEF C=CCNC(=O)c1cnc2c(OC)cccc2c1Nc1ccccc1C 13727229 JIWRVTPUPYKOQC-UHFFFAOYSA-N 347.418 4.211 30 1 EIEF Cn1c(C#N)ccc1-c1ccc2c(c1)[C@@](C)(CCCF)OC(=S)N2 49088336 OECFRSFBCKWZOT-GOSISDBHSA-N 343.427 4.256 30 1 EIEF C[C@@]12C=C[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1 253854627 RJIGSELQVNWJCP-XQAJHESWSA-N 338.447 4.146 30 1 EIEF Cc1cc2nc(C#Cc3ccc([N+](=O)[O-])c(C)c3)[nH]c2cc1Cl 587261715 HDCNTKZCGCXRQC-UHFFFAOYSA-N 325.755 4.141 30 1 EIEF COC(=O)c1ccc(-c2[nH]c3cc(Cl)c(F)cc3c2C#N)cc1 587630143 FKEQSMQFTZFCLO-UHFFFAOYSA-N 328.730 4.286 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1CC(=O)O 587900796 SDPIZUYLEHONSQ-UHFFFAOYSA-N 335.186 4.029 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc2c(=O)cc[nH]c2cc1Cl 587909552 YZPWOFNDLLBQDP-UHFFFAOYSA-N 344.197 4.243 30 1 EIEF COc1ccc(Cl)cc1C#CCc1ccc(-c2ncon2)cc1F 587916849 WLDMCNGMQWZROO-UHFFFAOYSA-N 342.757 4.132 30 1 EIEF O=[N+]([O-])c1ccc(-c2csc(N/N=C\c3cccs3)n2)cc1 5769783 YZKBFILQUTVTCB-NVNXTCNLSA-N 330.394 4.226 30 1 EIEF CCCCCCCCCCCCCCNC(=O)[C@@H](N)CCCCN 43335167 URASODKACPTZEY-IBGZPJMESA-N 341.584 4.260 30 1 EIEF COC(=O)/C=C/c1ccc(C#Cc2cc(Cl)ccc2OC)cc1F 587916649 QKMLQKAOMVXVGG-JXMROGBWSA-N 344.769 4.074 30 1 EIEF Cc1c([C@@](O)(c2ccco2)C(F)(F)F)ccc(C#N)c1C(F)(F)F 653876526 BBMHFIQLGKNLOC-CYBMUJFWSA-N 349.230 4.277 30 1 EIEF Cc1ccoc1[C@@]1(CC#N)c2ccsc2CCN1Cc1cccnc1 963001406 BOSDVJFCZISCKM-HXUWFJFHSA-N 349.459 4.260 30 1 EIEF CCOc1ccc([C@]2(C#N)c3c(F)cccc3C[C@H]3CCCN32)cc1 963108751 YKNJBDWSLZOQES-DYESRHJHSA-N 336.410 4.012 30 1 EIEF C=C1CC[C@@H](C)[C@](C)(CCC2=CC(=O)OC2)C/C=C\C=C/1C(=O)O 14717555 CATZMOCHWKLNEK-YXELQZNGSA-N 330.424 4.200 30 1 EIEF Cc1ccc(C)c(N[C@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)c1 28870961 YJWOAIPNURWSRM-NRFANRHFSA-N 347.414 4.069 30 1 EIEF COc1ccc2/c(=N\N=C/c3cccc(Cl)c3)cc(C)[nH]c2c1 48307281 ZNAJVYQFRUPEQC-JAIQZWGSSA-N 325.799 4.073 30 1 EIEF C/C(=N\n1c(-c2ccccc2)nc2ccccc2c1=O)c1ccccc1 64560341 WCHQMGBJGIBXHU-LFVJCYFKSA-N 339.398 4.336 30 1 EIEF Cc1ccc(/C(=N/O)NC2CC2)c(Oc2ccc3ccccc3c2)n1 72181459 AOEGLQFBRBZNOE-UHFFFAOYSA-N 333.391 4.223 30 1 EIEF O=C(O[C@H]1OC(O)=C(Cl)/C1=N/c1ccccc1)c1ccccc1F 104029931 UHFURTDDMRBBQX-PNWWAVQQSA-N 347.729 4.077 30 1 EIEF CC(C)=CCC[C@H](C)C1=CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)CC[C@H]3O 238731730 OAZOMSZXYCHYNG-QBGRRASTSA-N 330.468 4.472 30 1 EIEF N#Cc1ccccc1SCc1nc2cc(-n3cccn3)c(F)cc2[nH]1 586965138 QXQGQFLZHSKFHC-UHFFFAOYSA-N 349.394 4.052 30 1 EIEF COc1cc(C#N)c(OC)n1CCCc1ccc(Cl)c(Cl)c1 587943098 LUMHFXZMBVAEFR-UHFFFAOYSA-N 339.222 4.317 30 1 EIEF CC(C)c1ccc(/N=C2\S/C(=C\c3ccncc3)C(=O)N2C)cc1 1772656899 GHXWLLGOUIAPRQ-WJCPARMISA-N 337.448 4.439 30 1 EIEF C=C(C=CN=C(Cl)Cl)CC[C@H](O)C(=C)CC[C@@H](O)C(=C)C 2356532858 ZSIZXRJEOIETMM-CABCVRRESA-N 332.271 4.304 30 1 EIEF O=C(O/N=C/c1cc2ccccc2nc1Cl)c1ccc(F)cc1 73158699 WTJJYVLCCLLLJP-KEBDBYFISA-N 328.730 4.218 30 1 EIEF C=CCOc1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1OC 95559392 LKYNCFUVNNNGNQ-AWEZNQCLSA-N 326.396 4.143 30 1 EIEF CCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccncc1 104075962 AAOWPFQRYDGRPQ-CIJMEZBMSA-N 340.423 4.233 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCCO)[C@@H]2CC[C@@H]1C3 238734910 FWVLRVZJRVVTHX-IQHZCEOMSA-N 346.511 4.491 30 1 EIEF biogenic Cc1cc(Cl)ccc1C#Cc1nc2cc(C#N)cc(Cl)c2[nH]1 587067349 VVPIZRQRGBYDFK-UHFFFAOYSA-N 326.186 4.450 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)F)c(F)c1 587915742 VMFFEOBKMNAFSX-UHFFFAOYSA-N 326.701 4.489 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc2[nH]c(=N)sc2cc1C 587920163 BTZDSGJAYBLCKD-UHFFFAOYSA-N 328.824 4.079 30 1 EIEF CC=C=C[C@H](CCC)[C@@]1([C@H](O)C=CCC=CCCCC(=O)O)CO1 2356306669 PKQPMJAEXYJODX-XHNZUHAWSA-N 334.456 4.021 30 1 EIEF CCCCCC=CCCC=CC(=O)[C@@H]1C[C@H]1[C@H](O)CCCC(=O)O 2356309496 LZHCVTGZPNITIU-ZHALLVOQSA-N 336.472 4.280 30 1 EIEF CC#C[C@]1(O)CC[C@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@H]2C1 1494811 WDSPVCXWXOIFRA-NKKJXINNSA-N 346.470 4.373 30 1 EIEF in-vitro CC(=O)C1=C(C)N(C)C2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1F 5175889 PWJQVLDBRXSJEN-LJQANCHMSA-N 347.389 4.325 30 1 EIEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCCCC2)cc1 72101554 ROMSJCAMFVODHQ-UZYVYHOESA-N 325.412 4.112 30 1 EIEF CO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)cc1 103993290 DTFKBISELDWDCK-KAKMCVKYSA-N 341.407 4.010 30 1 EIEF CC(C)(S)Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586994154 NYFLRHBQSCOOJL-UHFFFAOYSA-N 335.428 4.403 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc2sc(C(=O)O)nc12 587920500 IPECQHJFDSTKEV-UHFFFAOYSA-N 343.791 4.056 30 1 EIEF CCCCCCCCC=CCCCCCC[C@@H]1C(=O)O[C@H](O)[C@@H]1O 2356673802 VDUIQHBYJYLMJO-NSHGMRRFSA-N 340.504 4.486 30 1 EIEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@H]1C=O 2356673844 WIIQVKGOURUQEV-IPTGWOMKSA-N 348.483 4.075 30 1 EIEF COC1=CC(=O)C(C[C@]2(C)[C@H](C)CC[C@@H]3C(C)=CCC[C@H]32)=C(O)C1=O 2356800376 PZIONGURHKVWIU-ZZNFZSSBSA-N 344.451 4.279 30 1 EIEF CC(=O)/C(=N\c1cccc(C(F)(F)F)c1)NNc1ccccc1C 13473579 YQJWFOGRWBSSFE-UHFFFAOYSA-N 335.329 4.250 30 1 EIEF CC(C)(C)c1ccc(Nc2nc(C#N)nc(NC3CCCC3)n2)cc1 13831524 VOZIUEFFHPJJNT-UHFFFAOYSA-N 336.443 4.139 30 1 EIEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1C[C@H]1OC(=O)C=C1C 95912697 RZOJUNXETNSSSH-AFJOWOCMSA-N 332.440 4.112 30 1 EIEF biogenic,in-vitro N#C[C@@H]1C(=N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@@H]1c1ccsc1 169688409 DLLQOVGVNKXSOA-MAUKXSAKSA-N 347.443 4.476 30 1 EIEF CCCNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1F 587916238 HCXMQQWTKXYMAM-UHFFFAOYSA-N 345.801 4.027 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(F)cn1 587917332 GFTZMNNYAFTUQG-UHFFFAOYSA-N 340.579 4.045 30 1 EIEF C=C1CC[C@H]2[C@]3(C)CCC[C@]24[C@H]1C[C@@H](c1ccoc1)O[C@@H]4OC3=O 33903738 SWGMICKEWPSAMT-YZOVGUKHSA-N 328.408 4.383 30 1 EIEF Cc1ccc2[nH]c(-c3cc(-c4cccc(C#N)c4)cnc3N)nc2c1 45324345 OPPSMZVVXJDTDM-UHFFFAOYSA-N 325.375 4.054 30 1 EIEF N#Cc1ccc(-c2cnc3ccc(NCc4cccc(F)c4)nn23)cc1 166743447 YUDZZEAZLCNKOZ-UHFFFAOYSA-N 343.365 4.019 30 1 EIEF CC(C)=CCc1cc(C(=O)/C=C(\O)c2ccc(O)cc2)c(O)cc1O 238772654 IXMVCKVQOAGJGJ-YVLHZVERSA-N 340.375 4.094 30 1 EIEF N#Cc1ccc2nc(-c3cncc(-c4cccc([N+](=O)[O-])c4)c3)[nH]c2c1 587270772 TVONCANQTRJSKB-UHFFFAOYSA-N 341.330 4.072 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@@H]([C@@H](C)N=O)CO2 587908610 COIABYSQFIUCOQ-SJKOYZFVSA-N 341.794 4.379 30 1 EIEF O=C(/C=C/c1ccc(Cl)cc1)c1ccc(OCC2=NCCO2)cc1 1772624743 ZYAOAIFHDURCFH-XCVCLJGOSA-N 341.794 4.044 30 1 EIEF CCNC(=O)Nc1cc2c(-c3ccc(C#N)cc3)ccc(C)c2cn1 1772652400 NJRDESRTNBBMTM-UHFFFAOYSA-N 330.391 4.223 30 1 EIEF C=C[C@]1(C)C[C@H](OC(=O)C(C)=CC)[C@@H](C(=C)C(=O)O)C[C@@H]1C(=C)C 2356453490 ZYYGYFSSHRZSCL-PDOICOKGSA-N 332.440 4.300 30 1 EIEF C=C(C)c1cccc2c(S(=O)(=O)Nc3onc(C)c3C)cccc12 13734249 ZRRPWYSCRYJBJK-UHFFFAOYSA-N 342.420 4.279 30 1 EIEF N#Cc1ccc([C@](O)(c2ccc(Cl)cc2)c2cccnc2)c(F)c1 72102465 NJFRFQDZNXHOCK-IBGZPJMESA-N 338.769 4.030 30 1 EIEF C=C1C[C@@]23CC[C@H](C(C)(C)C(=O)O)[C@@](C)(CC(=O)O)[C@@H]2CC[C@@H]1C3 85852812 HCPXZHYBGWPADB-CHGCTZGBSA-N 334.456 4.351 30 1 EIEF biogenic,in-vitro N#Cc1nc(Cl)cc2nc(-c3cc4ccccc4c(Cl)n3)[nH]c12 587086126 STCJVWPAVDNSHO-UHFFFAOYSA-N 340.173 4.352 30 1 EIEF C=CCc1cccc2nc(C(F)(Br)Br)[nH]c12 587086608 FDYCMUBYQKGRQO-UHFFFAOYSA-N 348.013 4.161 30 1 EIEF CCC=C[C@H](CC)CC(=O)C=C(C)C[C@@H](CC)[C@H](O)CC(=O)OC 2356686929 XTEWMCMHZLQNIR-YQVWRLOYSA-N 338.488 4.225 30 1 EIEF C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2[C@]1(C)CO1 2356719028 MXNIOJVTFHRXCI-UIXFOJGCSA-N 344.495 4.182 30 1 EIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3C(=O)C=C4C(Cl)=CCC[C@]4(C)[C@H]3CC[C@@]21C 61946670 IVKVYFCWVLOXRI-WVGPLTDYSA-N 344.882 4.225 30 3 EIEF C=CCc1cc(OC)c(O)c([C@@H](C)Cc2ccc(O)c(OC)c2)c1 238731125 YHTNVFLIVNQHLW-ZDUSSCGKSA-N 328.408 4.190 30 1 EIEF CCCCCCCCCCCCCC[C@H](O)[C@H](O)[C@H](C)NC(C)=O 238772185 GWMWIAXHNWIPCV-YSIASYRMSA-N 343.552 4.324 30 1 EIEF Cc1cc(Br)ccc1OCc1nc2cccc(C#N)c2[nH]1 586981252 MVVUXMXXPRFPLC-UHFFFAOYSA-N 342.196 4.085 30 1 EIEF Cc1ccc(-c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cc1C#N 587188677 SVWXEKJCMSLWPM-UHFFFAOYSA-N 339.402 4.241 30 1 EIEF CCCNc1ccc([N+](=O)[O-])cc1C#Cc1cc(Cl)ccc1OC 587901833 VXNUCJSTSQBXJU-UHFFFAOYSA-N 344.798 4.479 30 1 EIEF C=C(Cc1ccc2c(c1)OCO2)[C@H](C)Cc1ccc(O)c(OC)c1 1857646142 RRRLWEMDXHIDHR-CYBMUJFWSA-N 326.392 4.107 30 1 EIEF C=C1CC[C@@H]2[C@](CO)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCc1ccoc1 2356659853 VVRSQBGCRLDCNK-JYRKZWEQSA-N 346.467 4.137 30 1 EIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]1(O)C(=O)C=C(C)C1=O 2356795128 IIOSVAZNNYCZFM-NBJYBMASSA-N 330.468 4.005 30 1 EIEF O=C(/C=C/c1ccc(Br)cc1)c1nc2ccccc2[nH]1 5323688 GHHOFZAKXXIPLB-JXMROGBWSA-N 327.181 4.222 30 1 EIEF C=CC[C@@](O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F 28954235 MLGPASDBTGORHH-LLVKDONJSA-N 325.117 4.196 30 1 EIEF C=C1CC[C@H](C)[C@@](C)(CCC2=CCOC2=O)C/C=C\C=C\1C(=O)O 100268095 ONFWNHLCKGVKGW-WTOQWUOQSA-N 330.424 4.200 30 1 EIEF C=CC[C@]12O[C@@]3(OC)C[C@H]1[C@@H](C)[C@@H](c1ccccc1)[C@H]2[C@@]3(O)CC=C 195489971 GKPNUFZIPLSBQN-RIAIINDFSA-N 340.463 4.051 30 1 EIEF C=C1C[C@@]23CCN(CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@@H]3[C@H]2C[C@H]12 261137305 MIYBYZNIJWWTMD-FUOIXIIKSA-N 335.491 4.186 30 1 EIEF N#Cc1ccc2nc(-c3cccc(-c4ccccc4CO)c3)[nH]c2c1 586895079 NSKQCOGSDBLUDE-UHFFFAOYSA-N 325.371 4.261 30 1 EIEF Cc1ccc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880394 YOOFZKNDTDHJIR-UHFFFAOYSA-N 346.257 4.321 30 1 EIEF CCCCNC(=O)c1ccccc1C#Cc1cc(Cl)ccc1OC 587901566 IXGLOHKNFRXGFY-UHFFFAOYSA-N 341.838 4.278 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(SCC(=O)O)c(C)c1 587919897 ZWEOCFGTYCHWBJ-UHFFFAOYSA-N 346.835 4.234 30 1 EIEF C=C[C@]1(C)CC2=C(O)C(=C)[C@@]34O[C@@]3(CCCC4(C)C)[C@]2(C)[C@@H](O)C1 685935699 UDLBJHXKJBZALJ-YSCIFQABSA-N 330.468 4.440 30 1 EIEF biogenic,in-vitro N#Cc1ccc(NC(=O)c2cc(Cc3ccccc3)ccc2O)cc1 1857542691 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CCOC(=O)/C(=C\Nc1ccc(C)cc1)C(=O)c1ccccc1Cl 101083883 HVIXOEAECQEFTC-VBKFSLOCSA-N 343.810 4.390 30 1 EIEF CCCCC[C@@H]1C(=O)C=C[C@@H]1/C=C/[C@H](O)C/C=C\CCCC(=O)O 169622154 HZNAHHXOHNFXDH-HWZGDPEYSA-N 334.456 4.056 30 1 EIEF Fc1ccc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2c1 587120192 BYHSTMVDVPTNRV-UHFFFAOYSA-N 338.186 4.130 30 1 EIEF Cc1cc(C)cc([C@]2(C=O)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587523277 KQYLZAOUASZRTO-JOCHJYFZSA-N 334.415 4.242 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc2c1C(C)(C)C(=O)N2C 587911075 HDCXYRNGWQEXHH-UHFFFAOYSA-N 339.822 4.002 30 1 EIEF C[C@@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C=O)CC(=O)c1ccoc1 2356379493 WXHIUIPPERUWBD-RJBJQPCJSA-N 330.424 4.089 30 1 EIEF COC(=O)C=C(C)CC[C@@H]1[C@H](C=O)CC[C@H]2C(C)(C)C(=O)CC[C@]12C 2356441072 DACGUBQMNPEIQM-GRXQJBFDSA-N 348.483 4.123 30 1 EIEF CC=C(C)[C@H]1[C@]2(C)O[C@@H]2C(C)=C[C@@]1(C)c1oc(OC)c(C)c(=O)c1C 2356786784 BBQJZYQZWWTAIY-DGQTTZFYSA-N 344.451 4.223 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)[C@H](OC(=O)[C@@H](C)CC)C[C@@H]12 14453544 HNBSPEQFYAYDLE-AWGKFNMKSA-N 332.440 4.119 30 1 EIEF endogenous,in-man CCCCC[C@@H](O)C/C=C1\C(=O)C=C[C@@H]1C/C=C/CCCC(=O)O 14952994 TUXFWOHFPFBNEJ-RBOMNDQVSA-N 334.456 4.200 30 1 EIEF C[C@H](/C=C1\CC[C@@H](CN(C)C)C1=O)c1cccc(Br)c1 17198767 ZCXKEIJDAVGZPW-CBJRRHEPSA-N 336.273 4.020 30 1 EIEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccc(O)c1 103698961 MHJGUTYZEHYFEO-FBKQIBBUSA-N 341.407 4.154 30 1 EIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C(=O)OC)CC/C=C(/C)CC[C@@H]12 195171556 APOQWKMQOYCBGK-MYGKUQIXSA-N 344.451 4.430 30 1 EIEF CCc1cnc2c(C#N)c(N3CCC(c4ccccc4)CC3)ccn12 95576458 SPMJVLCJVJYAIN-UHFFFAOYSA-N 330.435 4.152 30 1 EIEF C=CCn1c(-n2c(O)cc(Cc3ccccc3)c2O)nc2ccccc21 169689418 ZQQQKMLJAMMBNN-UHFFFAOYSA-N 345.402 4.015 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cncc(Br)c1F 587916773 RKLPFAJDZOIHHT-UHFFFAOYSA-N 340.579 4.045 30 1 EIEF CCCCC[C@H](O)C=C[C@H]1O[C@H]1CCCCCCCC(=O)OC 2356321671 KFOCHZHHOIMDSQ-OKZBNKHCSA-N 326.477 4.155 30 1 EIEF 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OWAQYWKTIFDGOB-UHFFFAOYSA-N 334.202 4.360 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@@H](C)CC(=O)O 587901517 GUVNCCRIDWKPMX-ZDUSSCGKSA-N 328.795 4.327 30 1 EIEF O=c1cc(OC/C(=N\O)c2ccc3ccccc3c2)c2ccccc2o1 653802162 ARPHAZKNNWEDID-RELWKKBWSA-N 345.354 4.204 30 1 EIEF COc1ccc2cc(/C=[N+](\[O-])Cc3ccccc3)c(Cl)nc2c1 1857534948 NKLKEFPEKOXBQU-MTJSOVHGSA-N 326.783 4.026 30 1 EIEF CCCCCCCCCCCCC[C@@H](O)[C@@H](CO)NC(=O)CCC 2356801027 QJUUQDFAUVJXAV-RTBURBONSA-N 343.552 4.326 30 1 EIEF CCCCCCCCCCCCCC[C@@H]1OC[C@@H](NC(C)=O)[C@@H]1O 221936800 BAWZXWUNIYXMNF-AABGKKOBSA-N 341.536 4.342 30 1 EIEF C#Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587600967 DHMCUHRVVFXRRE-DENIHFKCSA-N 342.350 4.076 30 1 EIEF C=C1CC[C@H]2CCC3=C(C2(C)C)[C@](OC)(CC(C)=C[C@@H](O)C1)OC3=O 2356686030 PEIJBVSHZDEKRL-QYWGDWMGSA-N 346.467 4.056 30 1 EIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C=C(N)C1=O 2356702747 SCVXVYUEOHWNLK-FEHMIHBQSA-N 327.468 4.096 30 1 EIEF N#Cc1ccc(Oc2ccc(CCNCc3ccccc3)cc2)nc1 28826384 LGMZXAZJPCBJEF-UHFFFAOYSA-N 329.403 4.078 30 1 EIEF in-vitro C[C@]1(c2ccc(C#N)c(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587504392 JAMJFNRXLCGGKU-OAQYLSRUSA-N 335.378 4.457 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)nc(Cl)c1N 587899450 DCSFDVNHCXLVCB-UHFFFAOYSA-N 327.598 4.032 30 1 EIEF C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@](C)(CCC(=O)OC)[C@@H]2CC[C@H]1C3 2356768742 USEXTQQYAGYNSQ-FIZLFTKOSA-N 330.468 4.474 30 1 EIEF C=C1C=C2[C@H](CCO)C[C@@]3(CCO)CCC[C@]2([C@H]2[C@H]1C2(C)C)[C@@H]3C 2356772919 MGWMEDNWIGXFII-QCKZIWOPSA-N 330.512 4.332 30 1 EIEF CCCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)[C@@H]1C2 14255126 NNWAKPXOOYJLNL-AZUAARDMSA-N 344.499 4.479 30 1 EIEF Cc1ccc(/C(O)=C/C=N/[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 104694565 OCJXTLAMYBWBBD-PMZIZXAQSA-N 348.402 4.142 30 1 EIEF C=CCC/C=C/C=C/C#CCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O 238772785 CJMUGJLGEQOFLP-VCVYLRCESA-N 330.468 4.331 30 1 EIEF CCCCCC=CCCC=CC(=O)[C@@H]1C[C@@H]1[C@@H](O)CCCC(=O)O 2356309494 LZHCVTGZPNITIU-AOIWGVFYSA-N 336.472 4.280 30 1 EIEF C=CCN1CC[C@]2(c3cccc(O)c3)C[C@@H]1Cc1[nH]c3ccccc3c12 100725657 WLNOVARACGYBHU-GAJHUEQPSA-N 344.458 4.366 30 1 EIEF CO/N=C(/c1cnco1)c1ccccc1COc1cc(C)ccc1C 103178459 XLGQPDQJAOWKJM-LSDHQDQOSA-N 336.391 4.269 30 1 EIEF N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1cccc(Cl)c1 200828132 TWNQJQXJZILVHL-UHFFFAOYSA-N 338.750 4.073 30 1 EIEF CCc1ccc(/N=C2\S/C(=C\c3ccncc3)C(=O)N2CC)cc1 1772632596 PGVJBYGDHBVVHX-MIZVFFBBSA-N 337.448 4.268 30 1 EIEF Cc1ccc2cc(/C=C/C(=O)c3ccc(Cl)cc3)c3nnnn3c2c1 1857620896 ZXFCNKZNUYCUCE-RMKNXTFCSA-N 348.793 4.135 30 1 EIEF C=C1CC=C[C@](C)(O)CC[C@@H]2C(=CC=CC(C)C)[C@@H](OC)OC[C@H]12 2356454862 ZVSPWKMQDGHPSC-PBASOCQRSA-N 332.484 4.407 30 1 EIEF COc1cc(Cl)cc2c1NC(=O)O[C@]2(C#CC1CC1)C(F)(F)F 6483718 UNLXKAIUAKRWRX-AWEZNQCLSA-N 345.704 4.082 30 1 EIEF CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@H]1C1CCCCCCC1 34029373 BKQDNXBGUIWZEK-IBGZPJMESA-N 341.451 4.472 30 1 EIEF O=C(CCCCCCC(=O)Nc1ccc(-c2ccccc2)cc1)NO 40394705 MIYLHRAVWYBTPV-UHFFFAOYSA-N 340.423 4.138 30 1 EIEF in-vivo CC1=NC(C)=C(C(=O)OC(C)(C)C)[C@H](c2ccc(F)cc2F)[C@@H]1C#N 169724010 OLYLABNIOGGYCQ-RHSMWYFYSA-N 346.377 4.278 30 1 EIEF N#CCc1ccc(Nc2nc3n(n2)CCC[C@H]3c2ccc(F)cc2)cc1 299835009 UVUFHBHHORVNIB-SFHVURJKSA-N 347.397 4.153 30 1 EIEF N#Cc1cc(Cl)c2[nH]c([C@@H](CN)Cc3ccc(Cl)cc3)nc2c1 587069747 KBPAVSAPUFABOA-GFCCVEGCSA-N 345.233 4.026 30 1 EIEF CCCc1c(O)ccc2c1O[C@](C=O)(c1c(C)cccc1C)CC2=O 587491883 ZXUCZOYPBSRIBK-OAQYLSRUSA-N 338.403 4.021 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)F)cc1N 587915544 XGGBZUVKMZTOFE-UHFFFAOYSA-N 341.716 4.229 30 1 EIEF C#CCn1c(C)c([C@H]2NCCc3ccc(F)c(C)c32)c2ccccc21 962142821 GDGDUPYKQUCZFJ-QFIPXVFZSA-N 332.422 4.266 30 1 EIEF C[C@@H]1CCC/C1=C(/I)C(=O)c1ccccc1 18181236 VQEZOBPGGPIDKI-JBEXSADBSA-N 326.177 4.378 30 1 EIEF C=C(C#Cc1cc(Cl)ccc1OC)CN(C)Cc1ccccc1 587899208 WWRXSZFDFMMDSA-UHFFFAOYSA-N 325.839 4.388 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)ccc1N 587914051 UYNHUVYALGABOT-UHFFFAOYSA-N 325.717 4.349 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(F)cc(Cl)cc1C(=O)O 587915826 WQNWMKGWVDJMBB-UHFFFAOYSA-N 339.149 4.239 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ncc(Br)cc1F 587916082 BXOYTZWPSWLUFQ-UHFFFAOYSA-N 340.579 4.045 30 1 EIEF O=C(CCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)NO 43080246 DJVHYWLVIXMHKA-UHFFFAOYSA-N 333.391 4.067 30 1 EIEF COc1ccc(/C=C/C(=O)c2ccc(OC[C@H]3CS3)cc2)cc1 66058882 DSTQWVXWHLOHCM-BIPIYRQYSA-N 326.417 4.086 30 1 EIEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)NC3CCCC3)cn2)c1 72102873 YSSJMUCGUVWFRC-UHFFFAOYSA-N 325.412 4.159 30 1 EIEF CCOc1ccc([C@H]2CCC3=C(O2)c2ccccc2C(=O)C3=O)cc1 72171910 RMGUEIIJFQZATL-GOSISDBHSA-N 334.371 4.114 30 1 EIEF Cc1cc(C)cc(Oc2cc(Nc3ccc(C#N)cc3)[nH]c(=O)c2)c1 103259639 DACHZLLQSUQHFA-UHFFFAOYSA-N 331.375 4.399 30 1 EIEF COc1cc(/C=C/C(=O)c2ccc(N3CCCC3)cc2)cc(OC)c1 103276246 MUXUEXNMOGITKD-BJMVGYQFSA-N 337.419 4.200 30 1 EIEF C=C(C)CO[C@H]1Cc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586990753 DUAIBHVMJTUHFG-KRWDZBQOSA-N 343.382 4.342 30 1 EIEF CCCCCC#C[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601461 GFRJLBXSFLDGBE-PKOBYXMFSA-N 336.387 4.306 30 1 EIEF N#Cc1ccc(-c2ccc3oc(=O)ccc3c2)n1Cc1ccc(F)cc1 1772654810 VXATWIJYQKQZHY-UHFFFAOYSA-N 344.345 4.321 30 1 EIEF C=C1CC[C@@H]2C(=O)O[C@@H](c3ccoc3)C[C@@]2(C)CC=CC=C1C(=O)O 2356462039 CWQAKZVVQWOLKL-MBOZVWFJSA-N 342.391 4.197 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)CO)[C@@H]2[C@@H](OC(C)=O)C[C@H]1C3 2356737314 JQQCJMJWAMYCKT-BIBIXIOVSA-N 346.511 4.489 30 1 EIEF CCC/C(C)=N/Nc1nc2ccccc2c(=O)n1Cc1ccccc1 103277230 BZYYYAFSXIEZJO-PXLXIMEGSA-N 334.423 4.033 30 1 EIEF COc1ccc(OC)c(/C=C/C(=O)c2cc3ccccc3cc2O)c1 473247901 JEIVSTSIOIETBB-VQHVLOKHSA-N 334.371 4.459 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cnc(SCC(C)C)nc1 587919226 JBBHUHFHFASUMY-UHFFFAOYSA-N 332.856 4.287 30 1 EIEF CC=C(C)C(=O)OC1=C([C@@H](C)CCC=C(C)C)C(=O)C=C(C)C1=O 2356486346 OBTWBJMRELUMJB-AWEZNQCLSA-N 330.424 4.231 30 1 EIEF Cn1c2c(c3ccccc31)CN(CC#CCCc1ccccc1)CC2 13526487 SUDXGXXSLCIRIO-UHFFFAOYSA-N 328.459 4.173 30 1 EIEF Cc1ccc(/C(=N\N=C(\N)S)c2ccc(Cl)c(Cl)c2)cc1 28349095 FNELUHSZTXLTQN-XMHGGMMESA-N 338.263 4.299 30 1 EIEF Cc1cc(Cl)ccc1C#Cc1nc2ccnc(Br)c2[nH]1 587067140 PEVLUDKKGIPGBF-UHFFFAOYSA-N 346.615 4.082 30 1 EIEF COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c2occc12 587911359 FUBLQTVSTWPAIZ-UHFFFAOYSA-N 340.762 4.281 30 1 EIEF COc1ccc2c(c1OC)[C@]1([C@@H](C#N)CCCC1(C)C)N(C)[C@@H](C)C2 962635796 MOIBXVBGFGJYCV-PXARDIRTSA-N 342.483 4.125 30 1 EIEF COc1ccc([C@H]2CC(=O)C=C(c3cccc(NC(C)=O)c3)C2)cc1 36382268 PDTIFACTQPARIY-QGZVFWFLSA-N 335.403 4.184 30 3 EIEF CC1=C(O)[C@@](C)(Cc2ccc(-c3ccc(CO)cc3)cc2)SC1=O 13553953 AFWKLTKWLJSPBV-HXUWFJFHSA-N 340.444 4.253 30 1 EIEF COc1cccc(-c2nc3ccc(/N=C(\O)c4ccccc4)cn3n2)c1 74387273 HHJFLEWZDWSHSU-UHFFFAOYSA-N 344.374 4.041 30 1 EIEF Cc1nc(COc2cccc(-c3nc4cccc(C#N)c4[nH]3)c2)cs1 587020872 ZLHGAERRSBQZFD-UHFFFAOYSA-N 346.415 4.446 30 1 EIEF N#Cc1cccc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c12 587134582 NDPVBTWANMVUML-PLNGDYQASA-N 335.235 4.300 30 1 EIEF N#Cc1ccc2c(C(=O)c3ccc([N+](=O)[O-])c(Cl)c3)coc2c1 587277736 FBLUYZGJCZZVCG-UHFFFAOYSA-N 326.695 4.097 30 1 EIEF N#CC[C@@]1(c2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587500313 BAWAWFIEKAKILT-NRFANRHFSA-N 335.378 4.479 30 1 EIEF Cc1c(C(C)(C)[C@@H](O)C(F)(F)F)ccc(C#N)c1C(F)(F)F 653866640 RGDQOWOXOPKOJU-LLVKDONJSA-N 325.252 4.086 30 1 EIEF COC(=O)C[C@@H]1CCC(=O)C1=CC(c1ccccc1)c1ccccc1 1857652471 OZSQGBPKTPXSSX-SFHVURJKSA-N 334.415 4.287 30 1 EIEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CCC21OCCO1 61946880 KFDWIKRQOPJCDM-MDMHHNQBSA-N 330.468 4.261 30 3 EIEF CCCCC/C=C\C[C@H](O)/C=C/C=C\C=C\C(=O)CCCC(=O)O 39028093 MLZJFLKEKVDNAZ-XPKTZJOPSA-N 334.456 4.367 30 1 EIEF in-vitro Cc1nccn1/C(=N\O)c1ccc(Oc2ccc3ccccc3c2)nc1 72185441 QLDHUQGCPGEQFN-ATJXCDBQSA-N 344.374 4.216 30 1 EIEF CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(=O)O[C@@H](c3ccoc3)C[C@]12C 238760082 RFVDAQVCSYMNTE-UNNPPQAFSA-N 328.408 4.226 30 1 EIEF N#Cc1nc(Cl)cc2nc(-c3ncsc3-c3ccccc3)[nH]c12 587028017 MMHAEEAENHESGE-UHFFFAOYSA-N 337.795 4.273 30 1 EIEF COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1C#N 587501359 CHDPAOSBBASGRG-HXUWFJFHSA-N 333.387 4.152 30 1 EIEF CC(C)C[C@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570611 ONOPCVUGTICHRY-XLIONFOSSA-N 337.375 4.052 30 1 EIEF C#Cc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587603473 OXXPACNFKBNSDN-KNQAVFIVSA-N 342.350 4.076 30 1 EIEF C[C@]12CC[C@H](C3CCCCC3)C[C@@]1(O)CC[C@@H]2/C=C/C=N/OCCN 13471898 OMIMFIZVMAZVGL-IFABUPTGSA-N 348.531 4.032 30 1 EIEF CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@@H]1C1CCCCCC1 34042152 NCNDLXYPRYBKTC-GOSISDBHSA-N 327.424 4.082 30 1 EIEF C=C(Cl)COC[C@@H](Cn1cncn1)c1ccc(Cl)cc1Cl 103286944 RJFSNLRXBRPEMF-LLVKDONJSA-N 346.645 4.138 30 1 EIEF N#Cc1cc2nc(-c3ncsc3-c3ccccc3)[nH]c2cc1C#N 587027320 BJQNSGGKPBTXOD-UHFFFAOYSA-N 327.372 4.097 30 1 EIEF CCNc1cc(F)c(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-] 587915784 UPMLPMCWBKSNSW-UHFFFAOYSA-N 348.761 4.228 30 1 EIEF C#CCN[C@@H]1CCc2c(OCCc3ccc(Cl)cc3)cccc21 1857630654 KFTWXEOQAZNMRK-LJQANCHMSA-N 325.839 4.172 30 1 EIEF C[C@]12C[C@@H]3O[C@@H]3C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CCC21OCCO1 254047257 XDGWFGIXONLAIR-WMKHBKSPSA-N 332.484 4.150 30 3 EIEF COc1ccc(/C=C2\CC[C@@H](CNc3ccc(OC)cc3)C2=O)cc1 1638110 MNKADYGZVLTDPR-MAUBAPBLSA-N 337.419 4.178 30 1 EIEF C/C(=C\c1cc2cc3ccc(=O)oc3cc2o1)C1=CC(=O)C(C)(C)O1 26473007 CGAKONNICJEXJA-IZZDOVSWSA-N 336.343 4.204 30 1 EIEF C/N=C(/N)Nc1ccc(OCc2ccccc2)c(-c2ccc(F)cc2)c1 27990617 CSRFVNFAJKYGMG-UHFFFAOYSA-N 349.409 4.428 30 1 EIEF Cc1ccc(C)c(N[C@@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)c1 28870957 YJWOAIPNURWSRM-OAQYLSRUSA-N 347.414 4.069 30 1 EIEF COc1ccc(-c2cs/c(=N\N=C(\C)c3cccs3)[nH]2)cc1 66104759 KEVNGWJEEHKURK-WQRHYEAKSA-N 329.450 4.138 30 1 EIEF N#Cc1ccc(CN(Cc2cccnc2)Cc2ccccc2F)s1 96270200 FGYJCWSLTATFCE-UHFFFAOYSA-N 337.423 4.356 30 1 EIEF CN1[C@@H]2CC[C@@H]1CC(=NO[C@@H](c1ccccc1)c1ccc(C#N)cc1)C2 102012565 OHADTTKJQSZNEI-VSKRKVRLSA-N 345.446 4.277 30 1 EIEF C[C@@]1(CCCC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338014 PIILHAIJHFNMSQ-ICSRJNTNSA-N 339.366 4.343 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H](C)CC[C@@H]1C(C)(C)S)O2 587412491 ZKLHMVVGBMQFPK-RWTORFTKSA-N 333.497 4.426 30 1 EIEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCC1=COCC1=O 2356466865 VMZPMMHURNQRAH-MCYKXBRJSA-N 332.440 4.113 30 1 EIEF COc1ccc([C@@H]2C=CN(C(=O)Oc3ccccc3)C=C2C(C)=O)cc1 28649367 QBGSYDWINNZPDS-IBGZPJMESA-N 349.386 4.280 30 1 EIEF CCC[C@@]12CCC(=O)C(Br)=C1c1ccc3[nH]ncc3c1C2 34043214 KUNWLKLDJSUPGT-KRWDZBQOSA-N 345.240 4.374 30 1 EIEF C=C(CO[C@@H]1C=C[C@H](c2ccccc2)O[C@@H]1COC)c1ccccc1 66139159 UARLSMFJXIBYEQ-YPAWHYETSA-N 336.431 4.428 30 1 EIEF CC[C@]1([C@H](C)S)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587377216 QYRBJOHBRLFRKR-OWOPXTPDSA-N 346.423 4.357 30 1 EIEF C#Cc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587818819 KBOBZJPQWVHUSU-VOJFVSQTSA-N 344.227 4.193 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc([C@H]2CCCN2)cc1C 587900734 QPXQQEYKJDWSJK-LJQANCHMSA-N 325.839 4.481 30 1 EIEF C=CCOc1ccc(CCC(=O)C[C@H](O)CCCCC)cc1OC 1772618328 GHCMLPJJIZHJBB-QGZVFWFLSA-N 334.456 4.093 30 1 EIEF Cc1ccc(NC(=NCc2ccccc2)NC(=O)c2ccccc2)cc1 1857581431 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CC[C@H](C)N(/C(S)=N/N=C/c1ccc([N+](=O)[O-])s1)[C@H](C)CC 27096512 YYOJZPHRYJKMCK-NVDORQAPSA-N 342.490 4.175 30 1 EIEF N#Cc1ccc(N2C(=O)CS[C@H]2C23CC4CC(CC(C4)C2)C3)cc1 28713245 QCOHQBHMDROKQA-BTCBHJBXSA-N 338.476 4.181 30 1 EIEF COc1cccc(-c2nc(N=[N+]=[N-])c3cc(OC)c(OC)cc3n2)c1 82158059 AORRYCGWCCMMFW-UHFFFAOYSA-N 337.339 4.264 30 1 EIEF C[C@H]1[C@H]2CC[C@H]3[C@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@H]4CC[C@]32CN1C 255259863 PSOQPSXOOXHHBU-TVDWCQHHSA-N 325.496 4.225 30 1 EIEF FC(F)(F)Oc1ccc2[nH]c(C=NOCc3ccccc3)nc2c1 587189993 IEQFUNIEKWSKMS-UHFFFAOYSA-N 335.285 4.012 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(Oc2ccncn2)c1 587905474 WKZKOXZQQPJFLQ-UHFFFAOYSA-N 336.778 4.331 30 1 EIEF O=C1C=C(Cl)C2(NCCc3c(Cl)cc(Cl)cc32)C(Cl)=C1 963115220 VFKDCSVQKZKOOP-UHFFFAOYSA-N 349.044 4.163 30 1 EIEF N#Cc1nccc2c(Nc3ccc(F)c(C(F)(F)F)c3)c(N)oc12 1857763995 SYENXBHURNUDIE-UHFFFAOYSA-N 336.248 4.183 30 1 EIEF Cc1ccccc1/N=N/c1ccc(N/N=C2/CCCNC2=O)c(C)c1 5924340 PEOHINVCIYQQEL-PECHHZLBSA-N 335.411 4.397 30 1 EIEF CCCCCCCC/N=C(/S)N(C)Cc1ccc(O)c(OC)c1 43278545 OSZYDKYWQKTBFX-UHFFFAOYSA-N 338.517 4.479 30 1 EIEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)NCC(C)C)c(C)c1 72182760 BCOOXZPVNQUVAC-UHFFFAOYSA-N 327.428 4.181 30 1 EIEF COc1ccc(C/N=N/c2snc(SC)c2C#N)cc1OC 169691890 OBRNQGNLEMQCJY-WUKNDPDISA-N 334.426 4.038 30 1 EIEF Fc1ccc(C=NN=c2cc[nH]c3ccc(C(F)(F)F)cc23)cc1 253677938 IFSHEMAAUOZUAP-UHFFFAOYSA-N 333.288 4.261 30 1 EIEF N#Cc1ccc2c(C(=O)c3cc(F)c(Cl)nc3Cl)coc2c1 587277838 FTUPOPJJEMJYET-UHFFFAOYSA-N 335.121 4.376 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2nnc(S)o2)c1 587919246 WCEACSWGUICJEJ-UHFFFAOYSA-N 342.807 4.087 30 1 EIEF Cc1ccc(C(=O)NO)cc1NCc1c(Cl)cccc1Cl 1772596734 JHNMFIRIZJWVPG-UHFFFAOYSA-N 325.195 4.033 30 1 EIEF CCCCCC/C(C)=N\N=C1\SCC(=O)N1C(=O)c1ccccc1 1857638887 UIQGSMWVUHSLKP-COVIGOSBSA-N 345.468 4.105 30 1 EIEF C=C[C@]1(C)[C@@H]2C(=O)C=C3[C@](C)(CCC(=O)OC)[C@@H](C(=C)C)CC[C@@]321 2356519158 PUOMIIWLYNXGKP-FVXHZLDESA-N 328.452 4.250 30 1 EIEF CC1=CCC[C@@H]2[C@@H]1CC[C@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(O)C1=O 2356804973 VCBUBTVUVSYIHM-IFIYUWNVSA-N 330.424 4.191 30 1 EIEF O=C1/C(=C/c2cccc(OCCCn3ccnc3)c2)Cc2ccccc21 34949892 KOUJXJAMOBSQEX-CPNJWEJPSA-N 344.414 4.175 30 1 EIEF C[C@]12CC[C@@H]3[C@H](CC(=O)C4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC1CC1 253837421 AXYMUXKMWNDOHO-CLOARPEESA-N 342.479 4.245 30 1 EIEF CC[C@H](C)[C@]1(CC#N)N[C@H](C)Cc2cc(Br)c(F)cc21 587732422 LOBYILHEHNOMPX-USBNGQNGSA-N 339.252 4.277 30 1 EIEF COc1cc(C#Cc2cc(Cl)ccc2OC)c(Cl)c(OC)c1 587900511 QSFIWQZAPKDYBW-UHFFFAOYSA-N 337.202 4.419 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C2(CN)CCC2)cc1 587906253 WRVVGAUHTYSMQF-UHFFFAOYSA-N 325.839 4.129 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(Cl)ncc2c1F 587917946 WLVNHWSFJUUZTG-UHFFFAOYSA-N 347.176 4.484 30 1 EIEF C=C1CC[C@H]2[C@@](C)(NC(N)=O)CCC[C@]2(C)[C@H]1CC[C@H](C)C/C=N/O 653721449 ZXMMICAFBQFJHZ-XFOKWMRESA-N 349.519 4.452 30 1 EIEF C#CCN(c1ccc2nc[nH]c(=N)c2c1)c1c(Cl)cccc1Cl 1857573315 RNSBCNXMFMWIPV-UHFFFAOYSA-N 343.217 4.120 30 1 EIEF COc1ccccc1Oc1ncccc1/C(=N/O)Nc1ccccc1 72181190 ZQLQQMLTTMDQRC-UHFFFAOYSA-N 335.363 4.130 30 1 EIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCC(C)C)cc2)cc1 113410478 TVCOCLDTETZHAV-SFHVURJKSA-N 349.474 4.188 30 1 EIEF CC(C)(C)C1=C[C@H](O)[C@]2(C)C[C@@H]3O[C@]3(C)CC[C@@H]3O[C@]3(C)CC[C@H]12 2356796383 NELYVYNLBHTMHZ-FLYDECAZSA-N 334.500 4.235 30 1 EIEF C=C1C(=O)C[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)CCC=C(C)C[C@H](O)[C@H]12 2356859446 SUROFHGUPZPNRI-OFOKGCAXSA-N 330.468 4.123 30 1 EIEF COCC(=O)N(O)[C@@H](C)c1ccc2oc(-c3ccccc3)cc2c1 13738974 LTPQFSOZWCWMBE-ZDUSSCGKSA-N 325.364 4.025 30 1 EIEF C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H]1Cc1[nH]c3ccccc3c12 13741150 WLNOVARACGYBHU-SBUREZEXSA-N 344.458 4.366 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@@H](O)[C@@]4(C)C(=O)OC)[C@@H]2CC[C@@H]1C3 238765518 JMKJPGFSJDTIND-ZCFNEMSWSA-N 332.484 4.099 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(/C=C/CC(=O)O)c1 587904110 BPLUFCCHVBUYIX-ZZXKWVIFSA-N 326.779 4.236 30 1 EIEF O=C(NO)c1ccc(Cl)c(OCc2ccc(Cl)cc2Cl)c1 1772580628 SWXIPKXXOVCLDA-UHFFFAOYSA-N 346.597 4.345 30 1 EIEF Fc1ccc(/C=N/NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 1911575443 IYZKDIQMTPDXJC-AWQFTUOYSA-N 341.333 4.165 30 1 EIEF CC(C)=C[C@H](O)CC(C)=CCCC(C)=CCC[C@@H]1C(=O)O[C@H]2O[C@@H]12 2356501786 MWCBIZFZQBYZJE-CGBFIWBNSA-N 334.456 4.055 30 1 EIEF CCCCCC#C[C@@H]1C[C@]12C(=O)Nc1ccc(Br)cc12 28572242 UFXGIIIMPNMXKA-PXAZEXFGSA-N 332.241 4.243 30 1 EIEF CCCCCCCCCCCCNC1=NC(C)(C)N=C(NCC)N1 49867785 RWIUTLJSUWTSRR-UHFFFAOYSA-N 337.556 4.158 30 1 EIEF CCCCCC(/C=C/C(O)=C1\C(=O)CN(C)C1=O)=C\c1ccccc1 100756365 FOSMEVCFCGSSOK-JJYAONQTSA-N 339.435 4.060 30 1 EIEF C(=NNc1nccc2sc(-c3cccnc3)cc12)c1ccncc1 299855892 HBCOGYOCJBTZOW-UHFFFAOYSA-N 331.404 4.199 30 1 EIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@](C)(CCC#N)c1ccccc1)O2 587387537 UIDDXDJFJFYLCS-PZJWPPBQSA-N 334.419 4.173 30 1 EIEF C=C1[C@H]2C[C@@H]([C@@H](C)C(=O)O)CC[C@@]2(C)CC[C@H]1OC(=O)C(C)=CC 2356574667 ICZYXHWGOOKQGA-YHSHNQQUSA-N 334.456 4.358 30 1 EIEF CSc1ccc(CN2CC[C@](C)(Oc3cccc(C#N)c3)C2)cc1 61905866 IVRRTYGKZPQSMO-FQEVSTJZSA-N 338.476 4.324 30 3 EIEF COc1ccc2c(c1)Oc1cc(N)c(C#N)c(N)c1[C@@H]2c1ccccc1 473244407 JXUWBWKLEXHNFF-LJQANCHMSA-N 343.386 4.017 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(C)c2sc(=N)[nH]c12 587920797 NAEIKEHMLXWTPS-UHFFFAOYSA-N 342.851 4.388 30 1 EIEF N#Cc1c(F)cc([C@@H]2c3c(F)cccc3C[C@@H]3CCCN32)cc1F 963100769 JGSWJOOTBHYJTR-ORAYPTAESA-N 328.337 4.085 30 1 EIEF COc1cc(Br)cc(/C=C/C(=O)c2ccc(C)cc2)c1O 1857654507 BLKWIQZOJLHXPH-BQYQJAHWSA-N 347.208 4.368 30 1 EIEF C=C(C)OC(=O)N1c2cc(Cl)ccc2NC(=S)[C@@H]1CSC 13474532 PNEHFTNNTPSBRD-LBPRGKRZSA-N 342.873 4.301 30 1 EIEF O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccco2)no1)NO 28701812 GWIMDVALFWZPLE-CQSZACIVSA-N 347.415 4.059 30 1 EIEF CCCC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3n[nH]nc3c1C2 34335178 FOAPLJPPCBMVSP-KRWDZBQOSA-N 349.356 4.369 30 1 EIEF Cc1ccc(/C(=N/O)N2C[C@@H]2C)c(Oc2cccc3ccccc23)n1 72101779 GJGBZEDMTWOYIL-XTWILMEYSA-N 333.391 4.175 30 1 EIEF CC(C)n1ccnc1/C=C1\CCC/C(=C\c2nccn2C(C)C)C1=O 103250918 JUIABWMODLCYBS-UNZYHPAISA-N 338.455 4.461 30 1 EIEF C=CCCCCCCCCCC[C@H](C[C@H](O)CCO)OC(C)=O 238756121 CLHNFVPWIBAYQN-RTBURBONSA-N 328.493 4.139 30 1 EIEF Cc1ccc(-c2nc3cc(F)cc(Br)c3[nH]2)cc1C#N 587188941 VLGLEPKAZWFTDY-UHFFFAOYSA-N 330.160 4.312 30 1 EIEF N#Cc1c(-c2ccc(Br)cc2)[nH]c2cccc([N+](=O)[O-])c12 587644243 RJSRDQJHLORRND-UHFFFAOYSA-N 342.152 4.377 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccnc(F)c1Br 587917202 BXNSXTIVEWLGGK-UHFFFAOYSA-N 340.579 4.045 30 1 EIEF CCCCCCC[C@@]1(C(=O)O)c2c(F)cccc2C[C@@H]2CCCN21 963113368 QXNKJSKIVWYHCS-JXFKEZNVSA-N 333.447 4.487 30 1 EIEF CCCCC[C@H](O)C=C[C@@H]1O[C@@H]1CCCCCCCC(=O)OC 2356321670 KFOCHZHHOIMDSQ-KSZLIROESA-N 326.477 4.155 30 1 EIEF C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(C(=O)OC)[C@@H](O)CC[C@]3(C)[C@@H]2CC1 2356609723 LEXVEPPGXULBBX-XGIBXREJSA-N 332.484 4.265 30 1 EIEF C=C1C(=O)O[C@H]2C=C(C)CCC=C(C(=O)OC)CCC=C(C)CC[C@H]12 2356664573 APOQWKMQOYCBGK-MOPGFXCFSA-N 344.451 4.430 30 1 EIEF O=C1CCCC2=C1[C@H](c1cccc(O)c1)C1=C(O)c3ccccc3C1=N2 193961 DVDCSLLRBXLGNB-SFHVURJKSA-N 343.382 4.269 30 1 EIEF Cc1cc(Cl)ccc1C#Cc1nc2ccc(Br)nc2[nH]1 587066965 JWHJNTLHOJKTCZ-UHFFFAOYSA-N 346.615 4.082 30 1 EIEF Cc1c([C@](O)(C2CCC2)C(F)(F)F)ccc(C#N)c1C(F)(F)F 653869522 FLKGCAFFTSCJKE-CYBMUJFWSA-N 337.263 4.436 30 1 EIEF C=C1C=C2[C@H](CCO)C[C@H](CCO)[C@@H]3CC=C[C@]4([C@@H]1C4(C)C)[C@@]23C 2356774676 BIGMBOCXKCFUTC-LRNUYUGMSA-N 328.496 4.108 30 1 EIEF CCCCC[C@H](O)/C=C/[C@@H]1C(=O)C=C[C@H]1C/C=C\CCCC(=O)OC 102009308 OITWMZPDHTWCSM-JNPLQKLWSA-N 348.483 4.145 30 3 EIEF CC1=C2CCCC2=C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 5757556 ZGRNQAHLXYOJOQ-QGOAFFKASA-N 342.355 4.492 30 1 EIEF Cc1ccc(/C(=N/O)N[C@@H]2C[C@H](C)CC(C)(C)C2)c(OCC(C)C)n1 72184470 XFVREEICWIDCFI-GOEBONIOSA-N 347.503 4.365 30 1 EIEF COc1cc(/C=C/C(=O)/C=C/c2ccc(C)c(C)c2)cc(OC)c1O 224270063 WVXARMNSKGIFDJ-FIFLTTCUSA-N 338.403 4.322 30 1 EIEF CC(C)(C)OC(=O)N1CC(c2[nH]c3cc(Cl)c(F)cc3c2C#N)C1 587631694 IJDNOVPJJIZYPY-UHFFFAOYSA-N 349.793 4.166 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(OC(C)C)c1 587903495 HKMHFBSJQPRYKZ-UHFFFAOYSA-N 344.794 4.234 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Nc2ncccc2N)cc1 587906535 JRJZYKZYOIQHIX-UHFFFAOYSA-N 349.821 4.469 30 1 EIEF C[C@@H](Cn1cc(Cl)cn1)c1nc(-c2ccc(C#N)cc2)cs1 587921512 AWPYWYFEGNKZAI-NSHDSACASA-N 328.828 4.335 30 1 EIEF COc1cc(OC)c(C(=O)/C=C/c2ccccc2SC)c(OC)c1 1772587933 DVGJHBCJDNMVBZ-MDZDMXLPSA-N 344.432 4.330 30 1 EIEF COc1ccc([C@H](NC(C)=C2C(=O)C[C@@H]3[C@@H]2C3(C)C)C2CC2)cc1 2356741421 KJGQFKVXAHSAKD-LSTHTHJFSA-N 325.452 4.255 30 1 EIEF C[C@]12CC[C@@H]3[C@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1 67665055 UJVLDDZCTMKXJK-MKXNZWAPSA-N 340.463 4.370 30 3 EIEF CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H]1Sc1ccccc1 103267512 CSKHKZLUBWGDKA-IBGZPJMESA-N 336.412 4.289 30 1 EIEF CCCc1ccc([C@@]2(CC#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587429939 XUJYODXGMSOYCI-XMSQKQJNSA-N 347.414 4.204 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(OC(C)=O)c(C)c1 587903768 PBBAJJSKGZQTGG-UHFFFAOYSA-N 328.795 4.291 30 1 EIEF C=C1[C@H](C=O)[C@H]2CC[C@H]3[C@]4(C)CCC[C@](C)(C(=O)O)[C@H]4CC[C@]13C2 2356398246 WUCJSXYIYTWTSN-GKLTVPDCSA-N 330.468 4.465 30 1 EIEF C=CCc1ccc2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@H](C)O2 2356534741 QAIBJTMAFBLXQU-RBZFPXEDSA-N 326.392 4.333 30 1 EIEF CC[C@H](C=CC(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCO 2356770045 VPPJHNRNBYICGA-MRXNPFEDSA-N 346.467 4.180 30 1 EIEF CC[C@H](C)/N=C(\O)[C@@H]1c2ccccc2C(=O)N1Cc1ccc(C)cc1 427207 PZFFKATUWQGKSG-KXBFYZLASA-N 336.435 4.447 30 1 EIEF O=C1Nc2ccc(F)cc2[C@@](C#Cc2ccsc2)(C(F)(F)F)O1 6567497 GOIWYUHRYNMHRT-AWEZNQCLSA-N 341.285 4.259 30 1 EIEF CN(O)C(=O)C(=C(c1ccccc1)c1ccccc1)c1ccccc1 28101599 ORTZIDPYVDIVSI-UHFFFAOYSA-N 329.399 4.493 30 1 EIEF in-vivo O=C1Cc2cc(-c3cccc4c3oc3ccccc34)ccc2C(=O)N1O 73200049 PZDQYMHPZMBLAP-UHFFFAOYSA-N 343.338 4.167 30 1 EIEF COC(=O)[C@@H](C)Oc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1 169345895 BYNIMNSLXLCCIP-BRADTZPFSA-N 349.386 4.004 30 1 EIEF COc1ccc2[nH]c(C)cc(=NN=Cc3cccc(Cl)c3)c2c1 299807425 FZSGQRVRLSUBIQ-UHFFFAOYSA-N 325.799 4.073 30 1 EIEF CC(C)(C)OC(=O)N1CCC[C@@H](c2[nH]c3cccc(F)c3c2C#N)C1 587636864 MSUCDCOGHOYBEG-GFCCVEGCSA-N 343.402 4.293 30 1 EIEF C=C(C)[C@@H]1CCC(C)=C[C@H]1[C@H]1C(=O)C=C(CCCCC)C(=O)C1=O 957825112 KKECIRAXGFHSRB-SCTDSRPQSA-N 328.452 4.379 30 1 EIEF COc1ccccc1[C@@]1(CC#N)c2c(F)cccc2C[C@H]2CCCN21 963094128 BLEPTQDADFCUOA-IERDGZPVSA-N 336.410 4.012 30 1 EIEF CC1(C)OB([C@@H]2CC[C@@]3(C2)NCCc2cc(Cl)ccc23)OC1(C)C 963376807 ATCHBLXYCFESMM-KUHUBIRLSA-N 347.695 4.327 30 1 EIEF O=[N+]([O-])c1ccc(/C=N/c2nnc(-c3ccc(Cl)cc3)o2)cc1 1857550768 GEUNDIMUSVIPTM-RQZCQDPDSA-N 328.715 4.049 30 1 EIEF COc1ccc(/C=N\Nc2nc3cccc(C)c3s2)c(OC)c1 1857653508 GGMJRQSXEWRPQH-ZDLGFXPLSA-N 327.409 4.068 30 1 EIEF COC(=O)C1=CCC[C@@]2(C)O[C@@H]2CCC(C)=CC=C(C(C)(C)O)CC1 2356442892 TWKHWRBBRVHNDN-WIYYLYMNSA-N 348.483 4.241 30 1 EIEF C=C1CC[C@H]2[C@](C)(C(=O)O)[C@@H](O)CC[C@]2(C)[C@@H]1CCc1ccoc1 2356656230 FUWDWKQNRJAIAJ-VROUVPMXSA-N 332.440 4.047 30 1 EIEF C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)OC)[C@H]2CC[C@H]1C3 2356768744 USEXTQQYAGYNSQ-YCKPSGDRSA-N 330.468 4.474 30 1 EIEF CCCC1=C(C(=O)OC)[C@H](c2ccccc2Cl)[C@@H](C#N)C(C)=N1 169724026 MQIWXSYBYIIVPE-XJKSGUPXSA-N 330.815 4.265 30 1 EIEF O=c1ccc2cc(/N=C/c3ccc(Br)cc3)ccc2o1 196300783 ZZPNBPQPJRVOMS-VCHYOVAHSA-N 328.165 4.306 30 1 EIEF CCCCCC=CCC(=O)C=CC=CC=C[C@@H](O)CCCC(=O)O 2356343582 SJVWVCVZWMJXOK-LJQANCHMSA-N 334.456 4.367 30 1 EIEF CNC1=CC(=O)C2=C(C1=O)[C@]13CCC=C(C)[C@]1(C)CC[C@H](C)[C@@]3(C)C2 2356837360 LJODDOLGVGFGIW-HFKLLZPISA-N 339.479 4.111 30 1 EIEF CCOC(=O)c1sc(N/C=C2\C(=O)C=Cc3ccccc32)cc1C 100437249 KOBAFFMEOFJXGU-PTNGSMBKSA-N 339.416 4.282 30 3 EIEF C[C@@H](c1ccc(OCc2ccncc2)cc1)N(O)C(=O)c1ccccc1 29571765 UUQZRTHTYRQXOR-INIZCTEOSA-N 348.402 4.253 30 1 EIEF CCc1c(C)[nH]c2c1/C(=N/OC(=O)Nc1ccc(F)cc1)CCC2 38149919 XUOCVBLKUMECEJ-CJLVFECKSA-N 329.375 4.314 30 1 EIEF CN(C)c1ccc(/C=N/NC(=S)Nc2cccc3ccccc23)cc1 169473987 OPQWHMIFPOOJNN-KGENOOAVSA-N 348.475 4.226 30 1 EIEF CC(C)(C)[C@@H]1CCc2ncc3c(c2C1)C(=O)C1=C(C3=O)[C@H]2CC[C@H]1C2 299846728 IWOGSJHXSZRTKH-RWMBFGLXSA-N 335.447 4.338 30 1 EIEF Cn1cc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c(C(F)(F)F)c1 587111343 FKFARFGGDOEZPT-UHFFFAOYSA-N 337.198 4.144 30 1 EIEF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CCS 587861741 UTGCIURETUGZBM-UHFFFAOYSA-N 345.251 4.216 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc2ncc(Cl)nc12 587911195 AIGSSNYXEMWWKD-UHFFFAOYSA-N 329.186 4.345 30 1 EIEF COc1ccc2c(c1)C(=O)C(=Cc1cncc(Br)c1)CC2 1857620362 JFDUGDMBDZCOQM-UHFFFAOYSA-N 344.208 4.065 30 1 EIEF C=C[C@H](O)c1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 205208799 YKSBIFXTYLNQHZ-HNNXBMFYSA-N 325.393 4.293 30 3 EIEF C/C(=C/C(=O)O)CC[C@@H]1[C@@H](C=O)CC[C@@H]2C(C)(C)C(=O)CC[C@]21C 14499790 IIXVPQNKGDRLOT-MOAJIUSVSA-N 334.456 4.034 30 1 EIEF COc1ccc(/C=N\Nc2cc(C)nc3ccc(C)cc23)c(OC)c1 33932495 MFXAJPQMCYOPOU-MTJSOVHGSA-N 335.407 4.315 30 1 EIEF CC(C)=CCC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)CC[C@H]3O 34727331 OAZOMSZXYCHYNG-IBRSFNOQSA-N 330.468 4.472 30 1 EIEF biogenic Cc1ccc(Oc2nc(C)ccc2/C(=N/O)NC2CCCC2)c(C)c1 72185891 PNEORSIEYIYBIR-UHFFFAOYSA-N 339.439 4.467 30 1 EIEF O/C(=N\c1ccc2nc(-c3ccsc3)nn2c1)c1cccc(F)c1 82081676 HVSGHWRFPJUFDX-UHFFFAOYSA-N 338.367 4.233 30 1 EIEF CCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccnc1 104075901 CNUCJCKZJFHVDI-CIJMEZBMSA-N 340.423 4.233 30 1 EIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(C)cc1)CC2=O 587467191 DSDNOWFEDNRHGD-NRFANRHFSA-N 335.403 4.428 30 1 EIEF CC(C)C[C@@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570609 ONOPCVUGTICHRY-FXAWDEMLSA-N 337.375 4.052 30 1 EIEF COc1ccc(Cl)cc1C#CCc1ccccc1-c1nc(C)no1 587898254 HGGXFVRWRWBAKT-UHFFFAOYSA-N 338.794 4.301 30 1 EIEF Cc1ccc(C(=O)/C=C/c2nc3c(Cl)c(Cl)cnc3[nH]2)cc1 587969071 YOHUEORHMWJAGH-VOTSOKGWSA-N 332.190 4.469 30 1 EIEF C[C@@H]1O[C@H](C)C[C@]12c1ccccc1CCN2[C@@H](C#N)c1ccccc1 963185211 DXUMWVUPFWMBDG-XKPGHWPRSA-N 332.447 4.202 30 1 EIEF CCCCCC=C[C@@H]1O[C@@H]1[C@H](O)CCCCCCCC(=O)OC 2356859462 SUVKYIFKHJKQCV-ZIFCJYIRSA-N 326.477 4.155 30 1 EIEF CC[C@H](C)CC(=O)Oc1ccc([C@H]2O[C@@H]2COC(=O)CC(C)C)cc1 238743487 GBPPJYKZXGTQRC-JNAXZKDPSA-N 348.439 4.057 30 1 EIEF C[C@@H](C#N)c1c(-c2cccc(F)c2)[nH]c2ccc(S(C)(=O)=O)cc12 587649362 IEPFGGKNINCLBH-NSHDSACASA-N 342.395 4.005 30 1 EIEF CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)/C(=C/c3ccsc3)[C@@H]2CC1 1857555620 ISMUWMHEAHACAG-FLPMBOHGSA-N 330.449 4.351 30 1 EIEF C=C1[C@H](OC(=O)C=C(C)C)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)OC)C[C@@H]12 2356658533 VQEVSNYFKSGYRB-GQXXFKRGSA-N 348.483 4.446 30 1 EIEF CCCCCCCNC(=O)Oc1cccc2c1OC[C@@H]1CCN(C)[C@@H]21 36286944 LCLQRXYSCAZUJT-MAUKXSAKSA-N 346.471 4.131 30 1 EIEF CCCCCCCCCN1CCN2CCc3cc(O)c(O)cc3[C@@H]2C1 49761856 LXSNDUASJVKMED-IBGZPJMESA-N 346.515 4.063 30 1 EIEF COc1ccc(NN=C2c3ccccc3C(=O)c3ccccc32)cc1 72105351 ZDMTVUBQKZDBET-UHFFFAOYSA-N 328.371 4.104 30 1 EIEF C=C[C@]1(C)CC[C@@H]2[C@](O)(C1)[C@@H](O)C[C@H]1C(C)(C)CCC[C@@]12CC(C)=O 238750833 GZWVVGOLQXOTFY-CNUSESQVSA-N 348.527 4.266 30 1 EIEF O/N=C1\c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Cl)cc21 299839314 XSBVLDHSNNTXLU-PTGBLXJZSA-N 346.777 4.281 30 1 EIEF C[C@H](C#N)C[C@@]1(c2cccnc2)CC(=O)c2ccc3c(c2O1)CCCC3 587516334 VZQRZQPYNAQGQE-NYHFZMIOSA-N 346.430 4.371 30 1 EIEF C=CCn1cccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587752139 BYJWRJMMFQJDAR-APPDUMDISA-N 349.247 4.199 30 1 EIEF Cc1c(Cc2ccc(F)cc2F)c(O)n2c(nc3ccccc32)c1C#N 621430839 YMVLQVPFLZJBRK-UHFFFAOYSA-N 349.340 4.242 30 1 EIEF CCCCCCCCN(CCCCCCCC)C(=O)[C@@H](N)[C@@H](C)O 1857537341 IRJMCEUPHKYZHP-MOPGFXCFSA-N 342.568 4.244 30 1 EIEF C=C1CC[C@H](C)[C@](C)(CCC2=CC(=O)OC2)CC=CC=C1C(=O)O 2356672255 CATZMOCHWKLNEK-YWZLYKJASA-N 330.424 4.200 30 1 EIEF O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccccc1 29060344 SFZMBRAWNOHSKH-UVTDQMKNSA-N 337.429 4.188 30 1 EIEF N#Cc1cc(C(=O)c2ccc(N)cc2)n2c1ccc1c(Cl)cccc12 40973314 BKBYHHBKIGJHJD-UHFFFAOYSA-N 345.789 4.431 30 1 EIEF C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CCC#N)CC1 101680559 LLRNGFSFYHDPKW-MCIONIFRSA-N 337.427 4.001 30 1 EIEF COc1ccc(/C(O)=C/C=N/c2ccc([N+](=O)[O-])cc2C)c(OC)c1 101711149 XMDRKDHSVONWGR-PCDVXELYSA-N 342.351 4.222 30 1 EIEF C=C(C)n1c(=O)n(C(=O)Cc2ccc3ccccc3c2)c2ccccc21 103216689 JENGBNSIDGUBBW-UHFFFAOYSA-N 342.398 4.330 30 1 EIEF CC(C)C[C@@]1(CC#N)N[C@@H](C)Cc2ccc(F)c(Br)c21 587735018 UKSIPJASHKPXAV-MEDUHNTESA-N 339.252 4.277 30 1 EIEF C#Cc1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587821697 XBECVRBFQLIPQN-ADLMAVQZSA-N 344.227 4.193 30 1 EIEF COc1ccc([C@H](NC(C)=C2C(=O)C[C@@H]3[C@H]2C3(C)C)C2CC2)cc1 2356741422 KJGQFKVXAHSAKD-NSISKUIASA-N 325.452 4.255 30 1 EIEF CC(=O)N(O)[C@H](C)c1ccc(OCc2c(C)cc(C)cc2C)cc1 29572074 JYWHBNWBQBMIKI-MRXNPFEDSA-N 327.424 4.490 30 1 EIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC[C@@H]2C#N)N1 587738962 DVGGJPNUYKCZGX-SIVJFFJCSA-N 337.236 4.031 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(-c2ccccc2)c[nH]c1=N 587903140 KYLSUFOISFBRLX-UHFFFAOYSA-N 334.806 4.223 30 1 EIEF CC(C)c1cc(C=O)c([C@]2(C)CCCC(C)(C)[C@H]2C=O)c(O)c1O 2356678845 VRACIFSOMXSHHB-FOIQADDNSA-N 332.440 4.317 30 1 EIEF Cc1nc2ccccc2cc1N/C(=N/c1nccs1)NC(C)(C)C 26166076 LVWHJXCSESVSFL-UHFFFAOYSA-N 339.468 4.487 30 1 EIEF CCCC(=O)Nc1nc(-c2ccccc2)c(C#N)c(-c2ccccc2)n1 29062282 ZTAOSFCZIBRXKB-UHFFFAOYSA-N 342.402 4.421 30 1 EIEF COCOC1=C2CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 58562592 YFEAKLGYPVTOND-NLBCRMTASA-N 346.467 4.036 30 1 EIEF CO/N=C(\c1ccon1)c1ccccc1COc1cccc(Cl)c1 103294467 AQJXENAVLSSCML-UZYVYHOESA-N 342.782 4.306 30 1 EIEF CCCOc1ccc(C#Cc2ccc(C(C)(C)NC(C)=O)cc2)cc1 113412198 GONJSYGWOPKCJH-UHFFFAOYSA-N 335.447 4.246 30 1 EIEF CC(Nc1cccc(F)c1F)=C1C(=O)CC(c2ccccc2)CC1=O 169344569 SAOIZPSKXSFPIU-UHFFFAOYSA-N 341.357 4.367 30 1 EIEF CCCCCC/C=C/C(=O)/C=C/C=C/C=C/[C@H](O)CCCC(=O)O 169692508 PFAITAZKDRRHRA-FJVDKJRPSA-N 334.456 4.367 30 1 EIEF Cc1cc(C)nc(SC2=C(O)C[C@@H](c3ccccc3)CC2=O)n1 299833489 OVRJLZAAKASFCK-CQSZACIVSA-N 326.421 4.102 30 1 EIEF CCO[C@H](C)c1nc(C)c(-c2nc3cc(Cl)nc(C#N)c3[nH]2)s1 587013990 FTTIEUFUGDOMPZ-MRVPVSSYSA-N 347.831 4.012 30 1 EIEF COc1cc(C#Cc2cc(Cl)ccc2OC)cc(CCC#N)c1 587904263 GVZDXHOHXNHYKM-UHFFFAOYSA-N 325.795 4.213 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(NC(=O)C(C)C)c1 587905525 XXRTXAPCKGBPBL-UHFFFAOYSA-N 327.811 4.343 30 1 EIEF C=C1CC[C@@H](C)[C@@](C)(CCC2=CCOC2=O)CC=CC=C1C(=O)O 1857742785 ONFWNHLCKGVKGW-FOIQADDNSA-N 330.424 4.200 30 1 EIEF CC1=C[C@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 2356318737 SIMFIZLDUZHHJF-UFYCRDLUSA-N 339.483 4.198 30 1 EIEF C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32CN1C 2356687353 MOFIISLONAFSNR-POJZBZBFSA-N 327.512 4.449 30 1 EIEF C=C1[C@H](C)[C@H](c2ccc(O)c(OC)c2)O[C@H]1c1ccc(O)c(OC)c1 2356702740 RHXVDBNZZTVOBN-NXXCRTJYSA-N 342.391 4.120 30 1 EIEF COC1=CC(=O)C(C[C@]2(C)[C@H](C)CC[C@H]3C(C)=CCC[C@H]32)=C(O)C1=O 2356800375 PZIONGURHKVWIU-YGVKSYSMSA-N 344.451 4.279 30 1 EIEF CCC[C@H]1CC(=O)C=C(c2ccsc2)ON1C(=O)OC(C)(C)C 61942682 XLHBTQXIHJAUSC-ZDUSSCGKSA-N 337.441 4.399 30 3 EIEF C=CCNC(=S)N1N=C(c2ccc(C)cc2)C[C@H]1c1cccs1 43061876 WSHUSLGOTFBTFZ-INIZCTEOSA-N 341.505 4.268 30 1 EIEF COc1ccccc1-c1nc2ccc(/N=C(\O)c3ccccc3)cn2n1 74387279 NMFTZBBCILNNOZ-UHFFFAOYSA-N 344.374 4.041 30 1 EIEF CC1=C2CC(C)(C)[C@@H]3C=C(OC3)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O 96928261 KYGLWMKSYYUXQX-GPGLQCBXSA-N 326.436 4.471 30 1 EIEF Cc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(C#N)cc32)cc1 96937730 VDHPRBZRYXLHPF-UHFFFAOYSA-N 346.411 4.212 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c(C(C)(C)C)nc2ncccn12 587912055 FGCXDCQGOBGGQR-UHFFFAOYSA-N 339.826 4.089 30 1 EIEF COCCSc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587918952 CJEIZOGGDVHNBM-UHFFFAOYSA-N 332.852 4.487 30 1 EIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccncc1 963191595 HCDFJGRTDXVRFZ-FGZHOGPDSA-N 325.415 4.294 30 1 EIEF COc1cc(O)c2c(c1C(=O)/C=C/c1ccccc1)OC(C)(C)C=C2 13384378 SFTIQDFUHUUCIC-MDZDMXLPSA-N 336.387 4.481 30 1 EIEF O=C(CCCCCCC(=O)c1ccc(-c2ccccc2)cc1)NO 13474410 LZZJBJLIOVNVKE-UHFFFAOYSA-N 325.408 4.382 30 1 EIEF in-vivo COc1ccc(C(=O)/C=C/c2ccnc3ccccc23)c(OC)c1OC 27517812 HBAJUYZKUGIXAQ-CSKARUKUSA-N 349.386 4.157 30 1 EIEF O=C1Oc2cc(Cl)ccc2N/C1=C\C(=O)c1ccccc1Cl 102401194 PEOOXONEKBQCAK-JYRVWZFOSA-N 334.158 4.091 30 1 EIEF N#Cc1csc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587613593 OAHWHOKAXJDSAL-VQIMIIECSA-N 349.367 4.028 30 1 EIEF CCCNC(=O)c1cc(F)ccc1C#Cc1cc(Cl)ccc1OC 587916775 RLPACIOHBAIDKA-UHFFFAOYSA-N 345.801 4.027 30 1 EIEF N#CCCn1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ccccc21 1772583833 NPSZEHLPSKUFSO-UHFFFAOYSA-N 347.462 4.254 30 1 EIEF CO[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1C(C)=O 2356730593 UNYWMEDBUCKKSG-ZIBLJMHNSA-N 344.495 4.348 30 1 EIEF C=C1C(=O)O[C@@H](CCCCCCCC)[C@@H]1C(=O)NCc1ccccc1 43463082 GIICCEXKBOLWGE-RBUKOAKNSA-N 343.467 4.151 30 1 EIEF N#Cc1cc2nc(-c3cc(Cl)nc4ccccc34)[nH]c2cc1C#N 587085424 RTEPLMXQSHVYMN-UHFFFAOYSA-N 329.750 4.175 30 1 EIEF N#Cc1ccc2[nH]c(-c3ccc(C(=O)Nc4ccccc4)cc3)nc2c1 587244541 OWEAWQNHKCSEKV-UHFFFAOYSA-N 338.370 4.354 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccccc1NC(=O)C1CC1 587902620 ISQJNYVMIYWDKF-UHFFFAOYSA-N 325.795 4.097 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(C[C@@H](C)C(=O)O)ccc1F 587916699 SVASCTZRWJUORD-GFCCVEGCSA-N 346.785 4.151 30 1 EIEF O=C(NC(=NCc1ccccc1)Nc1ccc(F)cc1)c1ccccc1 1857534234 VDHUTSZNFDOLKL-UHFFFAOYSA-N 347.393 4.224 30 1 EIEF C[C@H]1OC(=O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@]54C)[C@H]2CC[C@@H]13 1857536600 TYCYEAVFQIHORZ-RWSKVKJDSA-N 328.452 4.060 30 1 EIEF COc1c(OCC=C(C)CC[C@@H]2OC2(C)C)ccc2ccc(=O)oc12 2356340265 KZSNOTJYLLULDB-INIZCTEOSA-N 344.407 4.084 30 1 EIEF CCCCCC=CC[C@H](O)C=CC=CC=CC(=O)CCCC(=O)O 2356342221 MLZJFLKEKVDNAZ-SFHVURJKSA-N 334.456 4.367 30 1 EIEF C=CCCCCCCCCCC[C@H](O)C[C@H](CCO)OC(C)=O 2356508014 OQPOXRKUJLMIDI-OALUTQOASA-N 328.493 4.139 30 1 EIEF C[C@H]1CCC/C1=C(/I)C(=O)c1ccccc1 18130440 VQEZOBPGGPIDKI-AGKQBQDBSA-N 326.177 4.378 30 1 EIEF N/C(=N/c1ccccc1Cl)c1ccccc1OCc1ccncc1 40575299 HGBWFQNXHDRSTK-UHFFFAOYSA-N 337.810 4.351 30 1 EIEF O=C(O)c1cccc(N=C2c3ccccc3C(=O)c3ccccc32)c1 103195691 KWPAMLOKAOOOLJ-UHFFFAOYSA-N 327.339 4.098 30 1 EIEF N#C[C@@H]1CC(F)(F)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587508171 SMHXMZFFNITRLF-SCLBCKFNSA-N 331.362 4.228 30 1 EIEF C=C1[C@H](C=O)[C@H]2CC[C@@H]3[C@@]1(CC[C@@H]1[C@@](C)(C(=O)O)CCC[C@@]13C)C2 2356398243 WUCJSXYIYTWTSN-DGWDJNBYSA-N 330.468 4.465 30 1 EIEF CCCC[C@H](CC)CC(=O)C=C(C)C[C@H](CC)[C@@H](O)CC(=O)OC 2356475874 SZCLBXFHUKXOSA-LNLFQRSKSA-N 340.504 4.449 30 1 EIEF COc1ccc2oc(=O)sc2c1C(=O)/C=C/c1cccc(Cl)c1 28712327 IXWJUWGZEGLFTH-AATRIKPKSA-N 346.791 4.413 30 1 EIEF CCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(C)=O 34800504 DUCVQOXJVCRDDH-GOSISDBHSA-N 344.492 4.155 30 1 EIEF C[C@]12C[C@H]3O[C@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1 136799241 XDGWFGIXONLAIR-RVFGVNAFSA-N 332.484 4.150 30 1 EIEF C=C(CN(C)C)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587191232 SAJGGJIHKBMRSC-UHFFFAOYSA-N 337.267 4.175 30 1 EIEF C=C1C(=O)C[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)CCC=C(C)C[C@H](O)[C@@H]12 2356859447 SUROFHGUPZPNRI-RKFFNLMFSA-N 330.468 4.123 30 1 EIEF CC(=O)N[C@H](C)C#Cc1ccc(Oc2ccc(OC(C)C)cc2)cc1 35930308 KQDZHDLHJAFDCZ-MRXNPFEDSA-N 337.419 4.142 30 1 EIEF C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1C 45245018 UCKSRLWAJDITNU-UHFFFAOYSA-N 334.375 4.383 30 1 EIEF CSC(=CC1=CC=C/C(=C\C(SC)=[S+]C)N1C)SC 377811153 MCZWFSRIGQDEJZ-PKNBQFBNSA-N 330.589 4.029 30 1 EIEF N#Cc1ccc2nc(-c3cccnc3NCc3ccccc3)[nH]c2c1 587229967 NOLABLQAAMTBLX-UHFFFAOYSA-N 325.375 4.109 30 1 EIEF CCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-] 587902474 WHLHUPFPCAPMLU-UHFFFAOYSA-N 331.755 4.055 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc2oc(CCO)cc2c1 587908025 ZFQJRLVEKXCLQO-UHFFFAOYSA-N 326.779 4.029 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(C2(C#N)CC2)c1 587916870 TVDPBILQPXLLRL-UHFFFAOYSA-N 325.770 4.443 30 1 EIEF COc1ccc([C@@H]2c3ccc4ccccc4c3OC(=N)[C@@H]2C#N)cc1 1857614900 PLKFWSLEEKQIHM-RTBURBONSA-N 328.371 4.490 30 1 EIEF COCC(=CC(=O)O)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C 2356581915 PWUNRBOCGOKLBH-BSIFCXSSSA-N 348.483 4.402 30 1 EIEF C=C1CC[C@@H]2C(=O)O[C@H](c3ccoc3)C[C@@]2(C)CC=CC=C1C(=O)O 2356462037 CWQAKZVVQWOLKL-FUHIMQAGSA-N 342.391 4.197 30 1 EIEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@](O)(CC#N)CC[C@@]43C)[C@@H]1CCC2=O 49048131 YLFSSOYZSBGHDJ-RZCQQDKOSA-N 327.468 4.163 30 1 EIEF C[C@H]1C=C[C@@H](C)N1/C(=N\O)c1cccnc1Oc1ccc(Cl)cc1 72102174 YIEHTZJDNHZTJV-PGNKNYKJSA-N 343.814 4.312 30 1 EIEF C=C1CC[C@@H](C)[C@](C)(CCC2=CC(=O)OC2)C/C=C\C=C/1C(=O)OC 136783544 ZEYCJSDKNCCDKH-XGDYOGRISA-N 344.451 4.288 30 1 EIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@@]4(C)C2=C[C@@H](O)[C@@H]1C3 523041606 MCFNXWDPOQPFGY-CBUPTZOBSA-N 330.468 4.019 30 1 EIEF biogenic Cc1cc(N)c2c(c1)C(=O)C[C@@](C[C@@H](C)C#N)(c1ccccc1F)O2 587384633 GORNWUZZNFZDKM-XCLFUZPHSA-N 338.382 4.127 30 1 EIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccccc1C)CC2=O 587469256 MAMMHLJLRWABAF-OAQYLSRUSA-N 335.403 4.428 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(N)c1 587901243 WVNMAVWAZMXYNE-UHFFFAOYSA-N 336.616 4.093 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(C)n1 587910548 HIFZXWQJSTXDJG-UHFFFAOYSA-N 336.616 4.214 30 1 EIEF COc1ccc(C2=C(Br)C(=O)c3ccc(C)cc32)cc1 1857766814 KVRIEULVTVMHKH-UHFFFAOYSA-N 329.193 4.354 30 1 EIEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccn1 104071300 GMDXNBRDRVKJEC-UGDGIKRESA-N 340.423 4.089 30 1 EIEF Cc1cc(Cl)ccc1C#Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587066907 JDQIZPFDTZAXLI-UHFFFAOYSA-N 346.720 4.246 30 1 EIEF CCC[C@]1(CC#N)N[C@H](C)Cc2cc(Br)c(F)cc21 587732678 MCXRPAHPEYUWLY-MEBBXXQBSA-N 325.225 4.031 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc2nc(Cl)ncc12 587911619 XOBBTTIGWIXZPF-UHFFFAOYSA-N 329.186 4.345 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc2c1OCCC2=O 587911621 XULNRTGEZBASDO-UHFFFAOYSA-N 347.197 4.367 30 1 EIEF Fc1cc(F)cc(/C=N/NC(=S)Nc2cccc3ccccc23)c1 653707395 DITIYDAGZDZUJY-SRZZPIQSSA-N 341.386 4.439 30 1 EIEF C=C1CCCC[C@]23Nc4cc(C)cc(C)c4[C@]12CCN3C(=O)OC 1772616402 VPWMIAZPUKELJK-VQTJNVASSA-N 326.440 4.265 30 1 EIEF COc1c2c(cc(O)c1C(=O)C=Cc1ccccc1)OC(C)(C)C=C2 2356503581 MUPBTLMABJJBPD-UHFFFAOYSA-N 336.387 4.481 30 1 EIEF C=C[C@H](OC(=O)CC(C)C)c1ccc(OC(=O)C(C)C)c(OC)c1 15113390 ZMQPXMBRSIEPJQ-HNNXBMFYSA-N 334.412 4.073 30 1 EIEF biogenic N#CCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12 45290711 GJOXPEUFUOYRAD-UHFFFAOYSA-N 325.751 4.091 30 1 EIEF CC1CCN(/C(=N\O)c2ccc(Oc3ccc(Cl)cc3)nc2)CC1 72184795 OHFBYDWXVOVCPH-UZYVYHOESA-N 345.830 4.395 30 1 EIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OC(C)(C)C)cc2)cc1 169706188 MWUPLTWPWPVBRP-KRWDZBQOSA-N 349.474 4.331 30 1 EIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@@H](OC(C)=O)[C@@]4(C)CO)[C@@H]2CC[C@@H]1C3 238736567 GLDAMAHBNUXOJH-FSCQIMEVSA-N 346.511 4.489 30 1 EIEF CCCC(Br)(CCC)c1nc2cc(C#N)c(C#N)cc2[nH]1 586971430 RQZFRVQMUSZMQM-UHFFFAOYSA-N 345.244 4.497 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cnc1N1CCCC1 587902978 HBPXBGJJOXRMON-UHFFFAOYSA-N 347.245 4.397 30 1 EIEF COc1cc(/C=C/C(=O)/C=C/c2ccc(N3CCCC3)cc2)ccc1O 1772607545 SVCVBTKPSGDTIK-GNXRPPCSSA-N 349.430 4.297 30 1 EIEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC1=COCC1=O 2356466866 VMZPMMHURNQRAH-SMMRIJLZSA-N 332.440 4.113 30 1 EIEF CC[C@@H]1OC(=O)[C@H](C)C(=O)C(C)=C[C@H](C)C[C@H](C)C(=O)CC[C@H]1C 2356516895 ODJJRJLSIKJGKE-CNKGYHKASA-N 336.472 4.121 30 1 EIEF CCOC(=O)[C@@H]1C(=O)C=C(Nc2cc(Cl)cc(Cl)c2)C[C@H]1C 27327856 SJMUPCVMPZEJQM-PSLIRLAXSA-N 342.222 4.077 30 1 EIEF N#CC[C@@H]1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1 84709408 JGZBONPCLIODFA-QGZVFWFLSA-N 338.476 4.094 30 1 EIEF CN(CCCCC(=O)O)c1ccc(/C=C/c2ccc(C#N)cc2)cc1 87528587 ZJVNDTIARCDQHR-AATRIKPKSA-N 334.419 4.420 30 1 EIEF in-vitro C=C(C)[C@H]1CC[C@@]23C[C@H](CC[C@H]2[C@]1(C)CCC(=O)O)[C@H](CC#N)C3=O 473130655 LHLQKSXZSGYOME-VMUILHIYSA-N 343.467 4.359 30 1 EIEF C=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)ccc1O 587490160 QVFYKPXHUFPQKK-FQEVSTJZSA-N 338.403 4.485 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(C2CCNCC2)c1 587905355 RSDMHARNIDCLQS-UHFFFAOYSA-N 325.839 4.215 30 1 EIEF O=c1ccc2ccc(OC/C(=N\O)c3ccc4ccccc4c3)cc2o1 653786028 WGBIBKCOPXZOIW-ZBJSNUHESA-N 345.354 4.204 30 1 EIEF C=CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1 653793034 YTRJGJMHMPJHKU-LUZURFALSA-N 336.387 4.261 30 1 EIEF Cc1ccc(N2C(=O)C(O)=C(C(=O)C3CC3)[C@@H]2C2CCCCC2)cc1 1857570494 VKUIPZIEQFUJHB-SFHVURJKSA-N 339.435 4.082 30 1 EIEF CCCCCCCC=C[C@@H]1O[C@H]2[C@H](C=C1C)[C@H]1C[C@@H](O)CC1=C[C@H]2O 2356744286 SCHUFNFKKZAGMU-RBFKZVKLSA-N 346.511 4.305 30 1 EIEF C=C1C[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC[C@@H](OC(C)=O)[C@@]4(C)CC[C@H]32)OC1=O 40525797 BCTSWJAYGBGUMQ-VBLUMELBSA-N 346.467 4.032 30 1 EIEF COc1ccc(-c2c(C(=O)O)sc(SC(C)C)c2C#N)cc1 169329697 IPQWKNOXOTZXOP-UHFFFAOYSA-N 333.434 4.494 30 1 EIEF N#Cc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c([N+](=O)[O-])c1 587507096 AFTGWUCLDROGOB-LJQANCHMSA-N 348.358 4.052 30 1 EIEF C#CCOc1ccc(-c2nc3c(OC(F)(F)F)cccc3[nH]2)cc1 587564878 YIBQLWZJOCBWEG-UHFFFAOYSA-N 332.281 4.141 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc(CSCC(=O)O)c1 587919175 IITJZYWOZNSJRQ-UHFFFAOYSA-N 346.835 4.066 30 1 EIEF CC(C)=CC(=O)CC(C)=CCCC(C)=CCCC1=CC(=O)O[C@H]1O 2356433340 HKXSZCCCUPZPMV-HXUWFJFHSA-N 332.440 4.166 30 1 EIEF C=C1C=C2[C@H](CCO)C[C@@]3(CCO)CCC[C@]2([C@@H]2[C@@H]1C2(C)C)[C@@H]3C 2356772918 MGWMEDNWIGXFII-AHFIBXSNSA-N 330.512 4.332 30 1 EIEF C[C@@H](/C=C1\CC[C@@H](CN(C)C)C1=O)c1cccc(Br)c1 3944540 ZCXKEIJDAVGZPW-KTAQLRSZSA-N 336.273 4.020 30 1 EIEF C=C1CC[C@H]2[C@]3(C)CCC[C@]2(COC3=O)[C@H]1CC(=O)c1ccoc1 15166192 NELUXAHWLQZBLF-UHMOLFJZSA-N 328.408 4.168 30 1 EIEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC1=COCC1=O 238776894 VMZPMMHURNQRAH-ZSXHRAQDSA-N 332.440 4.113 30 1 EIEF CCO[C@@H](C)c1nc(C)c(-c2nc3cc(Cl)nc(C#N)c3[nH]2)s1 587013991 FTTIEUFUGDOMPZ-QMMMGPOBSA-N 347.831 4.012 30 1 EIEF C=C(C=C[C@H](C)[C@H](O)C[C@H](O)CC(=C)CC)CC=CC(=C)CC(=O)O 2356785756 RHGLQKLCZHATTR-XUVXKRRUSA-N 348.483 4.180 30 1 EIEF C#CC(C)(C)Nc1nc(C(Cl)(Cl)Cl)nc2ccccc12 40640034 VRBUOFARYZSMAD-UHFFFAOYSA-N 328.630 4.280 30 1 EIEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@H](OC(=O)[C@H](C)CC)C[C@@H]12 104355639 HNBSPEQFYAYDLE-CQUGYYBFSA-N 332.440 4.119 30 1 EIEF endogenous,in-man N#C[C@H]1C(=N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@@H]1c1cccs1 169688408 BJTAAZDZCCZOBL-KDOFPFPSSA-N 347.443 4.476 30 1 EIEF C=CCc1cccc2nc(-c3cc(Br)cnc3F)[nH]c12 587178049 NJSYAAMNRNLVSI-UHFFFAOYSA-N 332.176 4.255 30 1 EIEF C#C[C@@H]1CCC[C@@]2(C1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587818092 PQOVBCQRVNQBMA-JKDFXYPNSA-N 336.248 4.141 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(Br)c1 587899807 FRKWANPSNUIDRV-UHFFFAOYSA-N 349.611 4.323 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)[C@H]2CCCO2)cc1 587905452 VNROGXXWUVQATL-LJQANCHMSA-N 340.806 4.110 30 1 EIEF COc1ccc(C(=O)C=Cc2ccc(Cl)cc2)c(OC)c1OC 2356485276 ZUPSHLWTNHKFEH-UHFFFAOYSA-N 332.783 4.262 30 1 EIEF CO[C@]1(C(C)C)C=C2C(=O)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@H]2CC1 2356552313 LPYIFWOTSGRWLD-XEOJFFABSA-N 334.500 4.140 30 1 EIEF C=C1CCCC(C)(C)[C@@H]2C[C@](C)([C@@H]3C(=O)OC[C@H]3CC(=O)OC)C[C@H]12 2356758795 IRNOQQTUAGXLEJ-YEXGDUPYSA-N 348.483 4.138 30 1 EIEF C[C@@H]1N=C(S)N(Nc2cccc(Cl)c2)[C@@H]1c1cccc(C#N)c1 29326136 FSMKIRVHLJHBKS-ZBEGNZNMSA-N 342.855 4.270 30 1 EIEF CC(=O)/C(=C\c1ccccc1)Oc1ccc(OC[C@@H](C)N(C)C)cc1 40520004 ONOLGRKFUPZFRG-ZFMLPXDISA-N 339.435 4.024 30 1 EIEF CCCCCCC[C@@H](O)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O 43815347 MPKOIHGJNCULKC-CQSZACIVSA-N 346.423 4.033 30 1 EIEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccc(O)c1 103698956 MHJGUTYZEHYFEO-CIJMEZBMSA-N 341.407 4.154 30 1 EIEF CCc1ccc(-c2nc3ccc(C#N)cc3[nH]2)cc1Br 586977648 NYGIGHXCUQOIBM-UHFFFAOYSA-N 326.197 4.426 30 1 EIEF COc1ccc(Cl)cc1C#Cc1ccc(-n2ccnc2S)cc1 587919030 PKFGLPBMDSDMPR-UHFFFAOYSA-N 340.835 4.223 30 1 EIEF C#CCOc1ccc([C@H]2N[C@@H](CC)Cc3c2[nH]c2ccccc32)cc1 962958257 PHTZENNBYOEDQM-HRAATJIYSA-N 330.431 4.194 30 1 EIEF CN(C1=CC(=O)C(=O)c2ccccc21)c1ccc(Cl)c(Cl)c1 1857766690 CPMAYLYAIRAYGC-UHFFFAOYSA-N 332.186 4.236 30 1 EIEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=C[C@@H](OC(=O)C(C)=CC)[C@H]12 2356635041 TVZVGKUKJBIRJK-KURKYZTESA-N 330.424 4.039 30 1 EIEF COc1ccc(NC(=S)N/N=C/c2cccc3ccccc23)cc1 6299336 VVUSDNZMUKWPTI-DEDYPNTBSA-N 335.432 4.169 30 1 EIEF N#Cc1ccc(O[C@@H](c2ccccc2)C2CCNCC2)cc1Cl 13530963 JSIYCDBIJAEPRS-IBGZPJMESA-N 326.827 4.331 30 1 EIEF Cc1n[nH]c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C#N 13781037 JYZNGTJKXSBKKJ-UHFFFAOYSA-N 334.223 4.371 30 1 EIEF C/C(=C\c1ccco1)[C@H]1c2c(-c3ccccc3)n[nH]c2OC(=N)[C@@H]1C#N 169689713 ZDCSYGXLZHPWCP-FIQMOFMLSA-N 344.374 4.366 30 1 EIEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]3CC[C@@H]4C[C@@]3(CC[C@@H]21)C[C@@]41CO1 238751102 GHLZBTHHXWBBGL-UXPQZDGHSA-N 332.484 4.341 30 1 EIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C#Cc2ccccc2)N1 587817688 DPMAEQIFYZYAHJ-SGTLLEGYSA-N 344.227 4.215 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccnc1OCC(F)(F)F 587913812 JAZULPYRCUXWPD-UHFFFAOYSA-N 341.716 4.085 30 1 EIEF COc1cccc(/C=C/C(=O)/C=C/C2=C(C)[C@H](O)CCC2(C)C)c1 40872497 UOMASGWLMGGQBB-PRYOIWGKSA-N 326.436 4.331 30 1 EIEF C[C@H]1C[C@H](C)CN(/C(=N\O)c2ccnc(Oc3cccc(F)c3)c2)C1 72181264 KDFJKOSVXJFKAY-ZYUYXMEWSA-N 343.402 4.127 30 1 EIEF C=C1CC[C@H]2[C@@H](CC[C@@H]3[C@@](C)(C(=O)OC)CCC[C@]23C)[C@@H]1CCO 96909737 PQFNNXOKMUDTNO-QPNVGHEYSA-N 334.500 4.347 30 1 EIEF CNc1c(F)cccc1-c1nc2cc(C#N)cc(Br)c2[nH]1 587135602 JPFVRAAJNIBGKN-UHFFFAOYSA-N 345.175 4.045 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cncc2cccc([N+](=O)[O-])c12 587911211 NRXRKHZRSPWZIQ-UHFFFAOYSA-N 338.750 4.205 30 1 EIEF COc1ccc([C@@H]2c3ccc4ccccc4c3OC(=N)[C@H]2C#N)cc1 1857614899 PLKFWSLEEKQIHM-RBUKOAKNSA-N 328.371 4.490 30 1 EIEF C=C1CC[C@H]2[C@@](C)(C(=O)O)[C@@H](O)CC[C@]2(C)[C@@H]1CCc1ccoc1 2356656229 FUWDWKQNRJAIAJ-HPUSYDDDSA-N 332.440 4.047 30 1 EIEF Cc1cccc(Oc2ccc(/C(=N/O)NC3CCC(C)CC3)cn2)c1 72183898 VKWKJENLIWKTKY-UHFFFAOYSA-N 339.439 4.486 30 1 EIEF N#Cc1ccccc1-c1cc(-c2ccncc2)cn(-c2ccccc2)c1=O 95558905 DCIMISQWWLKMKI-UHFFFAOYSA-N 349.393 4.438 30 1 EIEF CO/N=C(\c1ccon1)c1ccccc1COc1ccc(C)cc1C 103281169 LDNKLIYQNXAGKS-XDOYNYLZSA-N 336.391 4.269 30 1 EIEF CC(=O)C1=C(O)C(=O)N(c2ccc(C)c(C)c2)[C@@H]1C1CCCCC1 142809466 QITUABVWECHKHY-GOSISDBHSA-N 327.424 4.000 30 1 EIEF C/C(=C\c1ccco1)[C@@H]1c2c(-c3ccccc3)n[nH]c2OC(=N)[C@@H]1C#N 169689712 ZDCSYGXLZHPWCP-FQHNWOTLSA-N 344.374 4.366 30 1 EIEF CCOc1ccc(C#Cc2ccc([C@H](C)NC(=O)[C@H]3C[C@@H]3C)cc2)cc1 169706272 WHTBJKTZXSQRDF-HOIFWPIMSA-N 347.458 4.318 30 1 EIEF O=C1CCCC2=C1[C@H](c1c[nH]c3ccccc13)c1ccc(O)cc1O2 299841253 YUTSBWCOZUIMHX-FQEVSTJZSA-N 331.371 4.405 30 1 EIEF N#Cc1c(-c2cccc3c2OCCO3)[nH]c2cc(Cl)c(F)cc12 587630857 RLFCCIRRCQYCQG-UHFFFAOYSA-N 328.730 4.270 30 1 EIEF COc1ccc(Cl)cc1C#Cc1cccc([C@@H]2CCCN2)c1C 587899285 AKRLSRGGKZGXMV-IBGZPJMESA-N 325.839 4.481 30 1 EIEF COc1ccc(Cl)cc1C#Cc1c[nH]c2c([N+](=O)[O-])cccc12 587911063 GRFZUMSGJJPRBG-UHFFFAOYSA-N 326.739 4.138 30 1 EIEF COc1ccc2c(c1)c(CC=O)c(C)n2C(=O)C=Cc1ccccc1 2356575449 NMXOWKFLOZANKQ-UHFFFAOYSA-N 333.387 4.053 30 1 EIEF C=CCN1C(=O)c2[nH]nc(-c3ccccc3)c2[C@H]1c1ccc(C)cc1 199728737 PIBQPFVQDLKMKO-HXUWFJFHSA-N 329.403 4.116 30 3 EIEF C=CCc1cc2c(cc1O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C 29215688 LFHBEUCMTNNMQJ-YUNKPMOVSA-N 326.392 4.375 30 1 EIEF biogenic C[C@H](C=O)CCCCCCCCC[C@H](/C=C/C(=O)O)CCCO 85510602 JPPOYTUZLJRANB-BFRYPLHYSA-N 326.477 4.362 30 1 EIEF biogenic,in-vitro CC(=O)[C@H](C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2)c(Cl)c1 169686259 ZPMMUBJSJFRYQQ-HNNXBMFYSA-N 347.201 4.328 30 1 EIEF O=C(NO)[C@H](c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12 299858763 GWACTDALALJKLK-LJQANCHMSA-N 342.398 4.472 30 1 EIEF C=CCc1cccc2nc([C@H](O)c3ccc(Br)cc3)[nH]c12 586996640 IMUTVDJQTWAPBU-MRXNPFEDSA-N 343.224 4.136 30 1 EIEF N#Cc1nc(Cl)cc2[nH]c(-c3ccc(-c4nccs4)s3)nc12 587023862 QTYGHURCCWYDCZ-UHFFFAOYSA-N 343.824 4.335 30 1 EIEF CC[C@@H](C)c1ccc2[nH]c(-c3cccc(C(=O)OC)n3)c(C#N)c2c1 587643901 KIIOSFRFZWXLKC-GFCCVEGCSA-N 333.391 4.402 30 1 EIEF COC(=O)c1ccc(CC#Cc2cc(Cl)ccc2OC)c(Cl)c1 587899056 YJUXRNYWEGLMRA-UHFFFAOYSA-N 349.213 4.383 30 1 EIEF Oc1ccccc1C=NCCNc1ccnc2cc(Cl)ccc12 1857743710 SJUJATRAFIXKSB-UHFFFAOYSA-N 325.799 4.125 30 1 EIEF CCCCCC=C[C@@H]1O[C@H]1[C@H](O)CCCCCCCC(=O)OC 2356859459 SUVKYIFKHJKQCV-AOIWGVFYSA-N 326.477 4.155 30 1 EIEF