smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 64724 AKXUHYFOQUFNKB-NSHDSACASA-N 326.421 4.005 30 40 EIEB COc1ccc(NC(=O)c2ccccc2-c2ccccc2C#N)cc1 1514013 OGBXHTJFOJQVIC-UHFFFAOYSA-N 328.371 4.486 30 40 EIEB COc1ccc(-c2nc(NC(=O)c3ccc(C#N)cc3)sc2C)cc1 6200840 LJFWMSZYWOKTMT-UHFFFAOYSA-N 349.415 4.251 30 40 EIEB CCOc1cc(/C=C/C(=O)c2ccccc2)cc(Br)c1O 6613701 JDHZEQOMJZSQJZ-CMDGGOBGSA-N 347.208 4.450 30 40 EIEB Cc1nc(S[C@H](C)C(=O)N(C)c2ccccc2)c(C#N)c(C)c1C 7059503 KUECKWVIUAERTP-OAHLLOKOSA-N 339.464 4.022 30 40 EIEB C=CCOc1ccc(NC(=O)[C@@H](CC)Oc2ccccc2F)cc1 8478902 PINMTCKTFRPVPU-QGZVFWFLSA-N 329.371 4.187 30 40 EIEB Cc1ccc(/N=C2/N[C@H]3N=C(c4ccc(C)cc4)S[C@@H]3S2)cc1 41097516 MNVUGUZSNAZIGP-NVXWUHKLSA-N 339.489 4.473 30 40 EIEB N#Cc1cccc(NC(=O)N(Cc2ccco2)Cc2ccccc2O)c1 47338315 CUFUNNFQOWFIEN-UHFFFAOYSA-N 347.374 4.091 30 40 EIEB CCCCCCCCCCCCCCCC(=O)N(CCO)CCO 82042140 VJESJEJNMGVQLZ-UHFFFAOYSA-N 343.552 4.281 30 40 EIEB CCCC[C@](C)(OC)C(=O)Nc1ccc(O[C@H](C)CC)cc1C#N 225800754 ACNVXHKVAQROLA-KUHUBIRLSA-N 332.444 4.269 30 40 EIEB Cc1ccc(/N=C/c2ccc(OCC(=O)OC(C)C)cc2)cc1C 409186611 FNHOEKQKDIKENZ-CIAFOILYSA-N 325.408 4.384 30 40 EIEB N#CC1(c2ccccc2)CCN(c2nc3c(F)cccc3s2)CC1 2087109386 ZNBCZOKNKPUPAG-UHFFFAOYSA-N 337.423 4.497 30 40 EIEB Cc1ccc(NC(=O)c2ccc(C#CC(C)(C)O)s2)cc1Cl 1426748 KKVVKJHJWNNIAP-UHFFFAOYSA-N 333.840 4.085 30 40 EIEB CCCCC[C@@H]1O[C@@H]1C[C@H]1O[C@H]1CCCCCCCC(=O)OC 4404037 QZAJJEFYEVWODE-WNRNVDISSA-N 326.477 4.395 30 40 EIEB Cc1ccc(S(=O)(=O)N/N=C2/CC[C@@H](C(C)(C)C)C[C@@H]2C)cc1 8665591 CTEFDTSRFYPZRD-LTDXQCTPSA-N 336.501 4.112 30 40 EIEB C=CCSc1nc2ccccc2c2nc(-c3ccccc3OC)nn12 8992629 XCXCSIDMMOBEET-UHFFFAOYSA-N 348.431 4.231 30 40 EIEB Cc1ccccc1[C@H](C)NC(=O)c1c(C)oc(-n2cccc2)c1C#N 12776702 VAHVCQMKRFQERR-AWEZNQCLSA-N 333.391 4.050 30 40 EIEB Cc1noc(C(C)C)c1C(=O)Nc1cccc(C#Cc2ccccn2)c1 32908469 VZDTXWQSOYWAIV-UHFFFAOYSA-N 345.402 4.154 30 40 EIEB COc1ccc([C@@H](CC(=O)c2ccc(C)c(C)c2)C(C#N)C#N)cc1 42384919 QDUOCBWAKGHNSP-HXUWFJFHSA-N 332.403 4.332 30 40 EIEB CC[C@@H]1CCc2sc(-c3nnc(SCCC#N)n3C)cc2C1 84735495 HCAVSTLTUFQADC-LLVKDONJSA-N 332.498 4.064 30 40 EIEB CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC(=O)OC 85603898 RITHLQKJQSKUAO-ROUUACIJSA-N 330.509 4.363 30 40 EIEB in-vitro O=C1NC2=C(C(=O)c3ccccc32)[C@@H](c2ccc(Cl)cc2)S1 100633869 ACNCZDLQNSUHCI-MRXNPFEDSA-N 327.792 4.445 30 40 EIEB O=C1Nc2ccc(Cl)cc2/C1=N/Nc1cccc(Cl)c1Cl 223741333 CJSCSCOZVKUYKQ-UHFFFAOYSA-N 340.597 4.415 30 40 EIEB Cc1ccccc1NC(=O)c1cn2c(nc3ccccc32)c(C#N)c1C 2360625 LJYDATBQQUCGRQ-UHFFFAOYSA-N 340.386 4.228 30 40 EIEB CSc1ccc(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 4722812 OIKGTUGJYOYETO-MHWRWJLKSA-N 346.368 4.061 30 40 EIEB N#Cc1c(NC(=O)c2ccc3ccccc3n2)sc2c1CCCC2 8343734 MCNXWMOLPNJNJZ-UHFFFAOYSA-N 333.416 4.299 30 40 EIEB COc1cccc(/C=C/c2nc(C#N)c(NCCc3ccccc3)o2)c1 8494533 YDYLSJVZSQKVIN-ZHACJKMWSA-N 345.402 4.380 30 40 EIEB Cc1cccc(/N=C2/NC(=O)/C(=C/c3ccc(F)cc3)S2)c1C 18127288 ZUMXYSLKWSXLGJ-YBEGLDIGSA-N 326.396 4.334 30 40 EIEB N/C(Cc1ccccc1Cl)=N\OCc1coc(-c2cccs2)n1 58406818 OYGDXCDOOPQMBM-UHFFFAOYSA-N 347.827 4.088 30 40 EIEB C=C(C)CSc1nnc(N2C[C@H](C)C[C@@H](C)C2)n1Cc1ccco1 71794093 TZTOSRGGKMLMSL-HUUCEWRRSA-N 346.500 4.070 30 40 EIEB COc1cc(/C=N/N=C2/C[C@H]3CC[C@@]2(C)C3(C)C)cc(OC)c1OC 103389958 SATQPEXZDDUEDM-QBABHJKUSA-N 344.455 4.334 30 40 EIEB Cc1cc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c(C)n1C 408791192 WFAYXOMUPLMDHF-NVNXTCNLSA-N 345.855 4.187 30 40 EIEB O=C(c1cc(F)ccc1Cl)C(F)(F)C(F)(F)C(F)(F)F 575361457 GZDJERHDYIBBML-UHFFFAOYSA-N 326.570 4.495 30 40 EIEB C[C@H]1CCc2cc(F)ccc2N1C(=O)Cn1cc(C#N)c2ccccc21 555697 WSTLWJLMLQFMFN-AWEZNQCLSA-N 347.393 4.020 30 40 EIEB Cc1ccc(S(=O)(=O)/C=C\C(=O)c2ccc3ccccc3c2)cc1 5395926 HRUFVJXAHGDVEG-SEYXRHQNSA-N 336.412 4.319 30 40 EIEB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Oc2ccc(C#N)cc2Cl)c1C 9512992 OLNRCDXPYMSDHC-LBPRGKRZSA-N 344.798 4.009 30 40 EIEB CC(C)c1ccc([C@@H]2CC(=O)C3=CN[C@H]4CCCC[C@@H]4N=C3C2)cc1 17070770 WGTNDBJFAOBDBF-IHPCNDPISA-N 336.479 4.496 30 40 EIEB Cc1ccccc1/N=C1\C(=O)N(CN2CCC(C)CC2)c2ccccc21 20034329 ZXVKRNDABOYCQB-LNVKXUELSA-N 347.462 4.152 30 40 EIEB C=CCOc1ccc(C(F)(F)F)cc1C(=O)[C@@H](C#N)c1ccccn1 76018967 RZDTZODMRKRVPC-AWEZNQCLSA-N 346.308 4.155 30 40 EIEB C=CCOc1ccc(CN[C@@H](C)c2c(C)nn(C)c2C)cc1Cl 78553125 ZSZNUWLYTDRZQF-LBPRGKRZSA-N 333.863 4.106 30 40 EIEB CCc1ccc(/C=N/n2c(-c3ccc(F)cc3)cs/c2=N/C)cc1 103371896 GOSOCIHMGVVFIF-GFEUWRTISA-N 339.439 4.331 30 40 EIEB C[C@@H](CCC#N)CNc1ccc(NC(=O)N2CCCCCC2)cc1 585116891 LQFBOQVKTLBWNV-INIZCTEOSA-N 328.460 4.446 30 40 EIEB CC1=Nc2ccccc2/C1=N\NC1=C(C)[C@@H](C)[C@H](c2ccccc2)C1=O 1554504438 QNKCKDNZQDLCAM-VSWOXEDISA-N 343.430 4.363 30 40 EIEB CC[C@H](C)OC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F 1565661195 CSKCIKWHNFDLSC-YFKPBYRVSA-N 332.187 4.109 30 40 EIEB COCCN1Cc2cc3cc(C)ccc3nc2S/C1=N/CC(C)C 4858681 XRUXPVUVOLUWFI-FMQUCBEESA-N 343.496 4.109 30 40 EIEB O=[N+]([O-])c1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)o1 4930295 VSCKHUVXDVEBQX-FRKPEAEDSA-N 348.771 4.411 30 40 EIEB COc1ccccc1/C=N/Nc1ncc(C(F)(F)F)cc1Cl 5864545 IOZCGRCYOXXSCY-IFRROFPPSA-N 329.709 4.208 30 40 EIEB CCOc1ccc(Cl)cc1/C=N/Nc1nc2ccccc2n1C 7343307 RYFSHIZMZJQQIV-YBFXNURJSA-N 328.803 4.071 30 40 EIEB N#Cc1ccc(Oc2ccccc2N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 12629978 UVBIZGSKIDMXEZ-CALCHBBNSA-N 346.386 4.030 30 40 EIEB C=CCN(/N=N/c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 13147113 PGCFNECNLYGTIT-WUKNDPDISA-N 327.300 4.194 30 40 EIEB 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 16917960 OIDVIXDTUUEECQ-OAUGPMCWSA-N 328.496 4.353 30 40 EIEB C[C@@H](N/C(=N\C1CC1)NCC1(c2ccccc2)CC1)c1ccccc1 72271860 QXOXBNJPBCCHMV-QGZVFWFLSA-N 333.479 4.177 30 40 EIEB N#C[C@H](C(=O)c1cccc(F)c1)C(=O)c1c[nH]c2cc(Cl)ccc12 101253448 IDERZKNDOHCFNZ-CQSZACIVSA-N 340.741 4.166 30 40 EIEB C=CCN(CC=C)C(=S)Nc1cc2ncccc2c2cccnc12 104367823 YHLHTWRTOLICTE-UHFFFAOYSA-N 334.448 4.154 30 40 EIEB C=CCc1cccc(C(C)C)c1NC(=O)N[C@@H]1CC[C@H](C(=O)OC)C1 194012678 CKBPHLXIZNQMCS-JKSUJKDBSA-N 344.455 4.002 30 40 EIEB Cc1c(/N=C/c2cc(C)n(-c3ccccn3)c2C)cccc1C(=O)O 409236526 RTDMNQVMGMGFEP-WSDLNYQXSA-N 333.391 4.246 30 40 EIEB CC(=O)Nc1cccc(C(=O)/C=C/c2ccccc2OC(F)(F)F)c1 13002179 KTFKSJVGTXVFRN-MDZDMXLPSA-N 349.308 4.440 30 40 EIEB CC1(C)Cc2c(C#N)c(N3CCCCC3)nc(-c3ccccc3)c2CO1 19118147 FLWXGEFGLGVFMM-UHFFFAOYSA-N 347.462 4.462 30 40 EIEB C=CCNC(=O)CS[C@H](c1ccccc1)c1ccc(Cl)cc1 58380147 HQWGROLTBAMCRR-GOSISDBHSA-N 331.868 4.465 30 40 EIEB COC(=O)c1cc(/N=C/c2ccc(N3CCCC3)cc2)ccc1Cl 198091955 NAXROQRLMRNHFC-FYJGNVAPSA-N 342.826 4.477 30 40 EIEB CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1 548112 RMFBDGDNDXDJJH-QGZVFWFLSA-N 341.794 4.137 30 40 EIEB CC1(C)Oc2ccccc2[C@H]2O[C@](C)(C#CCN3CCCC3)CC[C@@H]21 4028193 JBOGVOUBSNYXLL-CZTZKLFOSA-N 339.479 4.183 30 40 EIEB N#C[C@@H](C(=O)Cc1c[nH]c2cc(Cl)ccc12)c1nc2ccccc2o1 70034244 AKWMTYCGRMORFG-AWEZNQCLSA-N 349.777 4.381 30 40 EIEB COc1ccc(Cl)cc1/C=C1\S/C(=N\c2ccccc2)NC1=O 83319133 OMBWVXSZAVQBKE-GDNBJRDFSA-N 344.823 4.240 30 40 EIEB CC1=CC(C)(C)N2C(=O)/C(=N\Nc3ccccc3)c3cc(C)cc1c32 101670325 UFACUHJIWPTNEN-NKFKGCMQSA-N 331.419 4.353 30 40 EIEB C#CCOC(=O)c1ccc2[nH]c(-c3ccc(Cl)cc3Cl)nc2c1 226235972 JGUUEUQSYSRTNM-UHFFFAOYSA-N 345.185 4.327 30 40 EIEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\NC[C@H]1C(=O)[C@@]2(C)CC[C@H]1C2(C)C 245241298 ZXGQKKRELFYMDK-WHWGIIFXSA-N 343.511 4.127 30 40 EIEB CC/C(=N\Nc1ccc(C(F)(F)F)cn1)c1cc(F)ccc1O 5294719 WCWHSYZMHGSXKL-CIAFOILYSA-N 327.281 4.171 30 40 EIEB C/C(=N\NC(=S)NC1CCCCC1)c1ccc2ccccc2c1 5414947 INDCDSXQIHYRQT-KGENOOAVSA-N 325.481 4.361 30 40 EIEB CCCN1C(=O)/C(=C/c2ccco2)S/C1=N\c1ccc(OC)cc1 13470968 PJISWKBBHQWKMQ-CEVXTBJXSA-N 342.420 4.302 30 40 EIEB COc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)c(OC)c1 14257466 LFTQKSQNEUKVRK-YBFXNURJSA-N 339.420 4.273 30 40 EIEB C=CCOc1ccccc1/C=C1\C(=O)ON=C1c1ccc(Cl)cc1 15134456 OGQOBCBRBBLGTG-VBKFSLOCSA-N 339.778 4.249 30 40 EIEB N#Cc1ccc(C(=O)Oc2ccc(NC(=O)c3cccs3)cc2)cc1 22370742 RUQBLZCQTCXOBG-UHFFFAOYSA-N 348.383 4.091 30 40 EIEB Cc1csc([C@H](C#N)C(=O)C[C@H](c2ccccc2)C(F)(F)F)n1 71799767 HIFKJAAKZDZYDR-CHWSQXEVSA-N 338.354 4.364 30 40 EIEB N#CCCSc1ccccc1NC(=O)COc1ccccc1Cl 95953431 LAJUJENVVILNPG-UHFFFAOYSA-N 346.839 4.363 30 40 EIEB N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1NCCc1ccccc1 96346550 AHITXPXITHQFPL-QZTJIDSGSA-N 329.403 4.472 30 40 EIEB Cc1nn(-c2ccc(C#N)cc2)c(NC(=O)C[C@@H]2CC[C@H](C)C2)c1C 131183730 QMFJENSZPDTYCS-SUMWQHHRSA-N 336.439 4.126 30 40 EIEB C=CCOC(=O)c1ccc(OCc2ccc(C)cc2)c(OCC)c1 216821084 RDYRGPJANFSRTJ-UHFFFAOYSA-N 326.392 4.316 30 40 EIEB CCOc1cc(-c2c(-c3ccccc3)c[nH]c(=N)c2C#N)ccc1OC 408980042 PQEORAREDWIIFW-UHFFFAOYSA-N 345.402 4.107 30 40 EIEB C/C(=N\OC(=O)Nc1ccccc1Br)c1cccs1 5517060 QBBLWKYABCKDPZ-CXUHLZMHSA-N 339.214 4.483 30 40 EIEB COc1ccccc1/C=C1\S/C(=N\c2ccc(Cl)cc2)NC1=O 13770916 LVBDHBZEWQIPSL-GDNBJRDFSA-N 344.823 4.240 30 40 EIEB Cc1ccc(C(=O)/C(C#N)=N\Nc2ccc(Cl)cc2Cl)cc1 17201623 NDZLNTDWZLKIFG-QNGOZBTKSA-N 332.190 4.476 30 40 EIEB C[C@H](C#N)CSc1ccccc1NCC(=O)Nc1ccc(F)cc1 69892664 HTUKOVQQUWQJGN-CYBMUJFWSA-N 343.427 4.128 30 40 EIEB CCOc1ccc(/C=C/C(=O)c2ccc(Br)cc2)nc1 89269774 YMRLJXMXDLLYAR-CSKARUKUSA-N 332.197 4.139 30 40 EIEB CC1=C(Cl)C(=O)C(Cl)=C/C1=N/C(=O)c1ccc(Cl)cc1 101181927 MBBPTSXSLHAACF-WQRHYEAKSA-N 328.582 4.139 30 40 EIEB Cc1ccc(C)c(N/N=C2\C(=O)Nc3c2cccc3C(F)(F)F)c1 223743036 GKNCBVGIAVJTPX-UHFFFAOYSA-N 333.313 4.091 30 40 EIEB CCc1ccc(NC(=O)N2CCc3c(CC#N)cccc3C2)cc1F 585123632 QDZCDYMCGRGNAE-UHFFFAOYSA-N 337.398 4.044 30 40 EIEB Cc1c(C(=O)c2c(C)c(CCC#N)n3ccccc23)cccc1[N+](=O)[O-] 6550070 CDUMMOUMDHWIBZ-UHFFFAOYSA-N 347.374 4.152 30 40 EIEB CC(=O)c1cc(C#N)c(SCc2cc(C)on2)nc1-c1ccccc1 8985522 ZKSOAWMQZZJCRX-UHFFFAOYSA-N 349.415 4.412 30 40 EIEB CCOc1ccc2nc(SCc3ccc(C#N)cc3F)[nH]c2c1 9966887 BKLUPFLKWSMJCO-UHFFFAOYSA-N 327.384 4.265 30 40 EIEB Cc1ccc2nc(C)c(C(=O)Nc3ccc(OCC#N)cc3)cc2c1 26502522 ZSJOFYOOYLWNFK-UHFFFAOYSA-N 331.375 4.006 30 40 EIEB N=C1S/C(=C\c2c[nH]c3ccccc23)C(=O)[C@@H]1c1nccs1 33684110 GCAMYOFROJWUIN-ZJEQXIFMSA-N 325.418 4.042 30 40 EIEB O=[N+]([O-])c1ccc(Cl)c(/C=N\Nc2ccc(C(F)(F)F)cn2)c1 34878037 MSLBRDZHBCPGDB-SWNXQHNESA-N 344.680 4.108 30 40 EIEB Cc1cc(C)nc(N/N=C2/C[C@H](c3ccccc3)Oc3ccccc32)n1 38365762 JWYPVEARMDSFDJ-RMQQKZCOSA-N 344.418 4.433 30 40 EIEB C=CCN(Cc1ccccc1)C(=O)Nc1ccc(NC(=O)OC)cc1 47584511 YBWOBCCDGHYSPP-UHFFFAOYSA-N 339.395 4.085 30 40 EIEB COc1ccccc1[C@@H]1C[C@H]1C(=O)N(Cc1ccc(C#N)cc1)C(C)C 69528125 IZMIGWRMFGHGNI-VQTJNVASSA-N 348.446 4.108 30 40 EIEB Cc1cc(C)nc([C@@H](C#N)C(=O)c2cccc(-c3csc(C)n3)c2)n1 76089998 NKDYKIKCNKREGW-INIZCTEOSA-N 348.431 4.015 30 40 EIEB F[C@@H](C(F)(F)F)C(F)(F)COCC(F)(F)[C@@H](F)C(F)(F)F 78067975 NZTJEUOBZCMJEU-QWWZWVQMSA-N 346.111 4.074 30 40 EIEB COC(=O)/C=C/SC(=S)[C@@H]1CCC/C1=N\C1CCCCC1 104203749 MPMSPCBRWHNLJI-PZIYANPZSA-N 325.499 4.308 30 40 EIEB CC(C)(C)OC(=O)N(Cc1ccccc1C#N)C(=O)OC(C)(C)C 1857794250 MEKMEIMHBQTQHK-UHFFFAOYSA-N 332.400 4.230 30 40 EIEB COc1ccc(/N=C/c2ccc(OC)c3cccc(O)c23)cc1OC 499520 RXXUTJPKKHTTDB-CIAFOILYSA-N 337.375 4.322 30 40 EIEB CC1CCN(c2cc(-c3cc4ccccc4o3)oc(=O)c2C#N)CC1 1617031 NSQJTCHNSAUKNC-UHFFFAOYSA-N 334.375 4.161 30 40 EIEB COc1ccc(NC2=C(c3ccccc3)C(=O)c3ccccc32)cn1 2534727 SQLGLDPJMBOIMC-UHFFFAOYSA-N 328.371 4.267 30 40 EIEB N/C(=N\OC(=O)c1ccc(Cl)cc1Cl)c1ccccc1Cl 4526042 SYLUHTMVGSQMLR-UHFFFAOYSA-N 343.597 4.124 30 40 EIEB COc1ccc(C)cc1/N=C1\SCCCN1C(=O)c1ccccc1 6341174 LORXXHOEFDZFGI-VXPUYCOJSA-N 340.448 4.270 30 40 EIEB Cc1ccccc1-n1c(SCC#N)nnc1-c1c[nH]c2ccccc12 8090928 XJRHPFRURHWWAC-UHFFFAOYSA-N 345.431 4.340 30 40 EIEB CC(=O)N(c1ccccc1)c1nc(COc2ccc(C#N)cc2)cs1 10562593 UVRYACXWKFQGTN-UHFFFAOYSA-N 349.415 4.278 30 40 EIEB O=C(Nc1ccccc1)N1CCC(=NOCc2ccccc2F)CC1 25150864 IHKGIDZBOCSQJX-UHFFFAOYSA-N 341.386 4.026 30 40 EIEB N#Cc1c(F)cccc1Sc1nc(C2CC2)n(-c2ccccc2)n1 57797167 LKCOJSCSGGAUAL-UHFFFAOYSA-N 336.395 4.307 30 40 EIEB Cc1nnc(NCc2ccc(N(C)C3CCCCC3)cc2)c(C#N)c1C 64114905 CQHXPFFKKMKBBL-UHFFFAOYSA-N 349.482 4.346 30 40 EIEB C=C(Cl)CNC(=O)Nc1cccc(C(=O)Nc2ccccc2)c1C 72290930 JWLBTSWKOKYFFT-UHFFFAOYSA-N 343.814 4.121 30 40 EIEB C[C@H](NC(=O)N(Cc1ccccc1)CC(F)F)c1ccc(C#N)cc1 95413284 UFUYKNRDACFKJT-AWEZNQCLSA-N 343.377 4.096 30 40 EIEB CCCCCCCCNC(=O)C(=O)Nc1ccc(CCCC)cc1 105421881 ZFCRITRQEZJSBH-UHFFFAOYSA-N 332.488 4.444 30 40 EIEB NC(=O)COc1ccc(/C=N/c2ccc(C3CCCCC3)cc2)cc1 142899404 BHTIYNUQOMNTCR-OEAKJJBVSA-N 336.435 4.349 30 40 EIEB Cc1cc(C(=O)[C@H](C#N)c2nc(C(C)C)cs2)nn1C(C)(C)C 177778126 LLVJFCGTQWDCHW-LBPRGKRZSA-N 330.457 4.017 30 40 EIEB N#CCC[C@H](C#N)CN1CCC(c2ccc(Br)cc2)CC1 252484468 FXFZTRWKJAMCHY-CQSZACIVSA-N 346.272 4.072 30 40 EIEB CC1=NOC(=O)/C1=C/c1cccc(OCc2cccc(Cl)c2)c1 409092234 UGWILHMJGCMDQL-LICLKQGHSA-N 327.767 4.235 30 40 EIEB C=CCn1c(CNc2ccccc2)nnc1SCc1ccccc1 2746801 GEZIFXFDBCQYPN-UHFFFAOYSA-N 336.464 4.369 30 40 EIEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cccs3)S2)cc1 4704730 DGMKLTFZTOHIFR-GXDHUFHOSA-N 330.434 4.038 30 40 EIEB C#C[C@@]1(N(C)C)CC[C@H]2[C@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C 4946148 XJWYLROLZBKASE-OOYIDZMOSA-N 337.507 4.485 30 40 EIEB C#CCOc1c(Br)cc(/C=N/c2ccccc2)cc1OC 8110574 CAJSEIVXTQDWNH-XDHOZWIPSA-N 344.208 4.220 30 40 EIEB Clc1ccc(/C=N\N2CCN(Cc3ccccc3)CC2)cc1Cl 15658684 VPLQVVWFZJGKDT-BKUYFWCQSA-N 348.277 4.145 30 40 EIEB C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C#CCl 17002494 SCKRQJZQWRFQPI-UMKHLJCSSA-N 348.914 4.241 30 40 EIEB O=C1/C(=C/c2cccc(O)c2)CCOc2ccc(Br)cc21 23702278 KHCGMLOAUKXNPP-XYOKQWHBSA-N 345.192 4.204 30 40 EIEB C=C[C@H](CC(=O)N1CCC(Nc2cccc(C)n2)CC1)c1ccccc1 95442936 DBLBAWONSHQZDA-GOSISDBHSA-N 349.478 4.153 30 40 EIEB C=CCOc1ccc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1OCC 409024711 VFDUBFRWGHGFLV-LFIBNONCSA-N 347.436 4.095 30 40 EIEB C#CCOc1c(Br)cc(CNc2ccccc2)cc1OC 409118532 NYCOIXVVXYBBBT-UHFFFAOYSA-N 346.224 4.082 30 40 EIEB N#Cc1ccccc1OCCC(F)(F)C(F)(F)C(F)(F)C(F)F 1083811821 UMBUEYUAUUDOJT-UHFFFAOYSA-N 347.205 4.498 30 40 EIEB N#Cc1c(-c2ccc(F)cc2)cc2c(c1N)c(=O)oc1ccccc12 131402 LEOKCRKHJFZTGQ-UHFFFAOYSA-N 330.318 4.206 30 40 EIEB C/C(=N/Nc1nnc(Cl)c2ccccc12)c1cccc([N+](=O)[O-])c1 4001291 VCJYMQDGBKKKPK-ZDLGFXPLSA-N 341.758 4.028 30 40 EIEB C#CCN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O 4615954 IWEBZCDGDMOQDB-XNTDXEJSSA-N 343.791 4.270 30 40 EIEB CC/N=C1\S/C(=C/c2cc(C(C)C)c(OC)cc2C)C(=O)N1CC 4704700 WTAFHYYWYDQBIL-KRICTJEJSA-N 346.496 4.439 30 40 EIEB C=CCNc1sc(C(=O)C23CC4CC(CC(C4)C2)C3)c(N)c1C#N 5480609 LUTOAPCWIMYUQX-UHFFFAOYSA-N 341.480 4.199 30 40 EIEB N#CC1(NC(=O)COc2ccc(Cl)c3ccccc23)CCCCC1 6085330 QWYITRKHYQALSN-UHFFFAOYSA-N 342.826 4.215 30 40 EIEB O=C(/C(=N/N=C/c1cccc(O)c1)c1ccccc1)c1ccccc1 7946957 LHEMVQGAGRJZBY-LNEICIBQSA-N 328.371 4.098 30 40 EIEB COc1ccc(NC(=S)N/N=C2\C[C@@H](C)CC(C)(C)C2)cc1OC 33043990 VJMZNRUUDGZZEH-JITPHZTJSA-N 349.500 4.192 30 40 EIEB CSc1nsc(S/C=C2\C(=O)[C@@]3(C)CC[C@H]2C3(C)C)n1 100972377 WDQICADOAFQWTI-GJHBSNSDSA-N 326.512 4.261 30 40 EIEB C#C[C@]1(O)[C@@H]2CCC[C@]23[C@@H](c2ccccc2)N(C)[C@H](c2ccccc2)[C@H]13 226043042 XRCHLKKSTVBVGS-YYTJJFCCSA-N 343.470 4.195 30 40 EIEB N#CCOC(=O)c1ccccc1OCc1ccc(Cl)cc1Cl 3476364 WFHVKQOUJJASKX-UHFFFAOYSA-N 336.174 4.253 30 40 EIEB Cc1ccsc1/C=N/Nc1nc(C(F)(F)F)nc2ccccc12 4041939 YISJPEIKFOANIE-UFWORHAWSA-N 336.342 4.465 30 40 EIEB COc1ccc(/C=C\C(=N\Nc2ccccc2)[C@@H](C)CN(C)C)cc1 5759503 VDUAKXSYRLTBIT-KBNYPJDNSA-N 337.467 4.374 30 40 EIEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3onc(C)c32)cc1 13735288 BNLBUXDBQSTDRZ-QGZVFWFLSA-N 338.407 4.192 30 40 EIEB CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cc(F)cc(F)c1 20797135 ODSMTXHTCIKIOT-GOSISDBHSA-N 339.345 4.192 30 40 EIEB O=C(Nc1cccc(C#Cc2cccs2)c1)c1ccnc(Cl)c1 30929789 SZOVQNOLLUPFHB-UHFFFAOYSA-N 338.819 4.449 30 40 EIEB Cc1s/c(=N\N=C\c2ccc(N(C)C)cc2)[nH]c1-c1ccccc1 59193801 WPRGRAYJOLEMLO-DEDYPNTBSA-N 336.464 4.052 30 40 EIEB Cc1noc(C)c1C(=O)Nc1sc2c(c1C#N)-c1ccccc1CC2 71818299 FFIHZBZRQRENRZ-UHFFFAOYSA-N 349.415 4.243 30 40 EIEB C(=N/Nc1ncnc2sc3c(c12)CCCC3)\c1ccc2[nH]ccc2c1 72266228 FBAHNLZPWUERTL-AUEPDCJTSA-N 347.447 4.497 30 40 EIEB N#Cc1ccc(/C=C2\SC(=S)N(c3ccccc3F)C2=O)cc1 193405693 UHETUBOJLPPHOP-DHDCSXOGSA-N 340.404 4.103 30 40 EIEB O=C(Nc1cccc(C#Cc2cccs2)c1)[C@H]1Cc2ccccc2O1 12905882 HYFLULRERWPZHP-HXUWFJFHSA-N 345.423 4.090 30 40 EIEB C=CCn1c(C)nnc1SCc1coc(-c2ccc(Cl)cc2)n1 12916622 HCWDPCYTLKPIGX-UHFFFAOYSA-N 346.843 4.373 30 40 EIEB C=CCN1C(=O)c2ccccc2N[C@H]1c1ccccc1Br 24034380 LKBUORUCMHRTDU-MRXNPFEDSA-N 343.224 4.202 30 40 EIEB O=C(CCc1cccnc1)Nc1cccc(C#Cc2cccs2)c1 32907513 INCZGGIHNSNQFI-UHFFFAOYSA-N 332.428 4.114 30 40 EIEB C=C(C)CN1CCc2cc(OC)c(OC)cc2[C@@H]1c1cccs1 58368553 OGHFFIXQVWJRKQ-LJQANCHMSA-N 329.465 4.289 30 40 EIEB N#CCC[C@@H](C#N)CN1CCC(c2nc3cc(F)ccc3s2)CC1 95407049 IMMZDTGOFGBUCW-ZDUSSCGKSA-N 342.443 4.058 30 40 EIEB COc1ccc([C@@H]2CC(O)=C/C(=N/c3ccccc3N)C2)cc1OC 102878958 JAOQCOASOVROEI-UGHXVNEISA-N 338.407 4.378 30 40 EIEB Cc1ccc(C(=O)CSc2nc(-c3cccnc3)ccc2C#N)cc1 50532 ZETVRYARAIWWGU-UHFFFAOYSA-N 345.427 4.299 30 40 EIEB O[C@@](CC#CCN1CCCCCC1)(c1ccccc1)C1CCCC1 1827540 JMKGTANZMBGADG-QFIPXVFZSA-N 325.496 4.334 30 40 EIEB N#Cc1ccc(CSc2nnc(NC3CCCCC3)s2)cc1 3260896 DOOPMZUBYJTOIX-UHFFFAOYSA-N 330.482 4.447 30 40 EIEB C[C@@H](Oc1ccccc1C#N)C(=O)Nc1ccc(Cl)cc1Cl 3445118 INIVLNJNULARFM-SNVBAGLBSA-N 335.190 4.271 30 40 EIEB O=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccc(O)cc1 5765665 DZNGRAJCFPPXNJ-CSKARUKUSA-N 335.315 4.457 30 40 EIEB Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)Nc1ccccc1 6514397 MIJLIHQCSGJBIT-CAOOACKPSA-N 340.235 4.020 30 40 EIEB Cc1ccc(/N=C/c2ccc(-c3ccc(S(=O)(=O)O)cc3)o2)cc1 16292961 DPMUIXIOXJTWOH-XDHOZWIPSA-N 341.388 4.252 30 40 EIEB Cc1nc(C#N)c(NC[C@H](c2ccccc2Cl)N2CCCCC2)o1 27794003 GNUXUFYBELUMTN-QGZVFWFLSA-N 344.846 4.147 30 40 EIEB C=CCNC(=O)[C@H](C)SCc1csc(-c2ccc(C)cc2)n1 31411914 NVRDSKBBZFSQEB-ZDUSSCGKSA-N 332.494 4.042 30 40 EIEB N#Cc1ccc(NC(=O)NCc2ccc(F)cc2C(F)(F)F)cc1 40097299 XIDQJUHYRVRSKK-UHFFFAOYSA-N 337.276 4.038 30 40 EIEB COCCCC(=O)Nc1cc(C(F)(F)F)ccc1SCCC#N 69704264 HNLNBTFQTXPVQN-UHFFFAOYSA-N 346.374 4.076 30 40 EIEB Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)[C@H]1C[C@H]2CC[C@H]1C2 106565789 MPSUKALTXRYNQX-MPGHIAIKSA-N 347.418 4.429 30 40 EIEB C=CCOc1ccc(C(=O)N[C@H](CC)c2ccc(OC)c(C)c2)cc1 223386443 MSGKVHBAKSLDMS-LJQANCHMSA-N 339.435 4.450 30 40 EIEB CCCC[C@@](C)(OCC)C(=O)Nc1ccc(OC(C)C)cc1C#N 225825614 NATOZPITNIXKNU-LJQANCHMSA-N 332.444 4.269 30 40 EIEB CCCOc1ccc(NC(=O)C2(OCC)CCCCC2)c(C#N)c1 225830041 ZIFZRCNPGIUDRH-UHFFFAOYSA-N 330.428 4.025 30 40 EIEB CCCOC1(C(=O)Nc2ccc(OC)c(C#N)c2)CCCCCC1 225852686 PURJAUKPXACDNC-UHFFFAOYSA-N 330.428 4.025 30 40 EIEB CCOc1cc(/C=C2\Sc3ccccc3C2=O)ccc1OCC#N 408983471 BZAQVOXBYVCQEY-PDGQHHTCSA-N 337.400 4.317 30 40 EIEB CCCCCC[C@@H]1C[C@@H]2O[C@H]2CCCCC[C@@H](CC(=O)OC)O1 1857523302 SQCLJUQRJXQTAE-OWSLCNJRSA-N 326.477 4.395 30 40 EIEB N#Cc1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CCCCC2 169006 LJFXIALEZOGVSK-UHFFFAOYSA-N 341.392 4.049 30 40 EIEB Cc1ccc2[nH]c3c(=O)n(/N=C/C4=CC[C@H]5C[C@@H]4C5(C)C)cnc3c2c1 522587 QXUHLDTWQDGQDK-LBTWBFSJSA-N 346.434 4.013 30 40 EIEB CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1Cc1ccco1 567599 MHXSZWHQYPAFRO-UHFFFAOYSA-N 331.371 4.279 30 40 EIEB CCCCCCCNC(=O)COc1ccc(Br)c(C)c1 2134927 RHRMXDKQVYTKPA-UHFFFAOYSA-N 342.277 4.223 30 40 EIEB N#Cc1ccccc1Cn1cc(C(=O)C(F)(F)F)c2ccccc21 4450652 QNFDTXUKCWAFNS-UHFFFAOYSA-N 328.293 4.306 30 40 EIEB CCCCn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O 6034757 KEWSQYMVZRHDCN-UHFFFAOYSA-N 349.459 4.361 30 40 EIEB S=C(NN=C1CCCCC1)Nc1ccc(Br)cc1 6633360 XPTQKMMKUSYUJZ-UHFFFAOYSA-N 326.263 4.056 30 40 EIEB Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)c1ccc(O)cc1 7166495 VUYIWKRPQYXOHH-VAWYXSNFSA-N 338.794 4.436 30 40 EIEB N#Cc1cccc(NC(=O)c2ccccc2SC[C@H]2CCCO2)c1 7921101 SKDWKWMXYHZUOP-MRXNPFEDSA-N 338.432 4.082 30 40 EIEB N#Cc1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)OCO2 14158000 SYIQXQBISMKXDR-UHFFFAOYSA-N 342.354 4.206 30 40 EIEB CC(=O)Nc1ccc(/C(C)=N/OCc2cccc3cccnc23)cc1 22323135 UQULJBLMVCLIMI-OEAKJJBVSA-N 333.391 4.134 30 40 EIEB C=C(C)C(=O)Nc1cc(Cl)c(C)c(Cl)c1OC(=O)C(=C)C 23504854 NYURJCRDVOUPNW-UHFFFAOYSA-N 328.195 4.298 30 40 EIEB N#Cc1nc(-c2cccnc2)oc1N1CCC(Cc2ccccc2)CC1 35672108 GONKFWDKHOMNQK-UHFFFAOYSA-N 344.418 4.067 30 40 EIEB COc1ccc(OC)c(/C=C/C(=O)c2cc(Cl)c(C)cc2O)c1 48057020 QLENLAFIMABLCC-GQCTYLIASA-N 332.783 4.267 30 40 EIEB Cc1ccc(-c2ncc(C(=O)[C@H](C#N)c3ccccn3)s2)c(C)c1 61068300 VPEGVODLZSBAFI-OAHLLOKOSA-N 333.416 4.312 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2ccsc2)C[C@@H]1c1ccccc1C 69374927 ISCUIQDCCXSTCF-IEBWSBKVSA-N 340.444 4.376 30 40 EIEB CCN(CC)c1ccc(-c2nnc(SCCCC#N)n2CC)cc1 71793898 MUFARPWNDPSYKC-UHFFFAOYSA-N 343.500 4.207 30 40 EIEB C#CCOC(=O)/C=C/c1ccc(-c2ccc(C)cc2Br)o1 226256627 DMAYABYYVXWNTJ-RMKNXTFCSA-N 345.192 4.207 30 40 EIEB C#CC(c1ccccc1)(c1ccccc1)[n+]1ccn(Cc2ccccc2)c1 255188015 IHCDFBKYCGDZBB-UHFFFAOYSA-N 349.457 4.249 30 40 EIEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(C)c3C)S2)cc1 408786905 XFYROYFTZIZCNF-BOPFTXTBSA-N 339.464 4.096 30 40 EIEB O=C(c1cccc(OC(F)F)c1)C(F)(F)C(F)(F)C(F)(F)F 575360555 IVRBEZQQYLTGKP-UHFFFAOYSA-N 340.141 4.304 30 40 EIEB O=C1N/C(=N\c2ccccc2)S/C1=C\c1c(O)ccc2ccccc12 3023798 OEJXMHFFYXRTCD-PDGQHHTCSA-N 346.411 4.437 30 40 EIEB C#CCn1c(C)c(/C=N/NCc2ccccc2Cl)c2ccccc21 8811547 OGSAMQBHONBHNY-OEAKJJBVSA-N 335.838 4.360 30 40 EIEB COc1cccc(/C=N/NCc2c(Cl)cccc2Cl)c1OC 9195862 BEFOEWXRMBSJAO-DJKKODMXSA-N 339.222 4.134 30 40 EIEB CCOc1cccc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)c1O 9661703 CVUULBDEYUMTRC-YBFXNURJSA-N 339.420 4.199 30 40 EIEB CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Cl)c1O 10118754 PIEGNIGSCDNGPG-KEBDBYFISA-N 339.222 4.221 30 40 EIEB C=CCNc1nc(-c2ccc(CNC(=O)C(C)(C)C)s2)cs1 14068417 BYHYPFKNSVOLLK-UHFFFAOYSA-N 335.498 4.132 30 40 EIEB CCCCOc1ccc(C2=N/C(=C\c3ccc(C#N)cc3)C(=O)O2)cc1 15263734 PDOHWFWCQHGOTE-UYRXBGFRSA-N 346.386 4.082 30 40 EIEB O=[N+]([O-])c1ccc(/C=N\N=C2c3ccccc3-c3ccccc32)cc1 16921024 BTWQRWITONDNSS-BKUYFWCQSA-N 327.343 4.447 30 40 EIEB COc1ccc(C(=O)/C=C/c2ccc(OC(C)C)cc2)cc1OC 59269445 YDCUNMOHIDCJEM-YRNVUSSQSA-N 326.392 4.387 30 40 EIEB N#Cc1ccc(OC(=O)c2ccc(Cl)cc2)c(Br)c1 216781612 RXBYKGUBEMPRHM-UHFFFAOYSA-N 336.572 4.193 30 40 EIEB Cc1ccc(N=Cc2ccc(-c3ccc(S(=O)(=O)O)cc3)o2)cc1 245228106 DPMUIXIOXJTWOH-UHFFFAOYSA-N 341.388 4.252 30 40 EIEB Cc1ccc(Cn2c(-c3ccc(Cl)cc3)ccc(C#N)c2=O)cc1 1402961 SSZXOHILUAJFIY-UHFFFAOYSA-N 334.806 4.397 30 40 EIEB Cc1ccc(S(=O)(=O)O[C@H]2CCCC[C@@H]2c2ccccc2)cc1 1711996 VHAKJRPWWBTXFX-MOPGFXCFSA-N 330.449 4.427 30 40 EIEB C=CCSc1nc2sc3c(c2c(=O)n1CC=C)CC[C@@H](C)C3 2292626 HUOANRFKJLNABX-LLVKDONJSA-N 332.494 4.047 30 40 EIEB C=CCNC(=S)Nc1scc(-c2ccccc2)c1C(=O)OCC 3148792 XBNLUHMDAAJBSU-UHFFFAOYSA-N 346.477 4.064 30 40 EIEB N#Cc1ccccc1OCC(=O)Nc1ccc(-c2ccccc2)cc1 6839441 OUGDIUULCFSQBX-UHFFFAOYSA-N 328.371 4.243 30 40 EIEB C=CCNc1ccc(-c2nc(-c3cccc(C)c3)no2)cc1[N+](=O)[O-] 20897663 HRWUVZAFQCYCQX-UHFFFAOYSA-N 336.351 4.218 30 40 EIEB C=CCOc1cccc(NC(=O)[C@@H](C)Oc2cccc(C)c2C)c1 44842442 USKPLGXMHOSBCC-MRXNPFEDSA-N 325.408 4.274 30 40 EIEB Cc1noc([C@@H](C)Nc2ccc(OCc3cccc(C#N)c3)cc2)n1 69460893 LAGQDFBFKBBRDR-CYBMUJFWSA-N 334.379 4.002 30 40 EIEB C=CCO/N=C(\CCC)C1C(=O)CC(C[C@H](C)SCC)CC1=O 102909779 JMZIBZMWNVZULD-CFQQLMDESA-N 339.501 4.041 30 40 EIEB CCCC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(Cl)cc1 104192071 MTRZNTTXCPDXFS-FXBPSFAMSA-N 340.814 4.311 30 40 EIEB CC[C@@H](C)Oc1ccc(NC(=O)[C@@]2(OC)CCC[C@@H](C)C2)c(C#N)c1 225809357 MIUFAVZJJZQFCK-STXHMFSFSA-N 344.455 4.269 30 40 EIEB C=CCN(Cc1cccs1)C(=O)[C@@H]1CCC(=O)c2ccccc21 252481476 CMUYYRBKLCIBHG-QGZVFWFLSA-N 325.433 4.023 30 40 EIEB COc1cc(N2CCCCC2)ccc1C=C1C(=O)c2ccccc2C1=O 409248366 QEAFWDDPPSUHPA-UHFFFAOYSA-N 347.414 4.148 30 40 EIEB N#Cc1cccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1 575243138 LUTMVPUHSIUZNU-UHFFFAOYSA-N 349.152 4.209 30 40 EIEB C[C@H](C(=O)N1c2ccccc2Sc2ccccc21)[N+]1(C)CCCC1 1999373 YKNNBQKAAWCISH-OAHLLOKOSA-N 339.484 4.445 30 40 EIEB in-man CCN(CC)CCCNc1oc(-c2ccccc2Cl)nc1C#N 2195471 XKHOIYNILLLRJH-UHFFFAOYSA-N 332.835 4.010 30 40 EIEB COc1cc(/C=N/N(Cc2ccccc2)c2ccccc2)ccc1O 4920979 WTFGLZMBYYCDTL-PXLXIMEGSA-N 332.403 4.442 30 40 EIEB O/N=C/c1cc(Br)ccc1OCc1cccc(Cl)c1 11864395 CAONHLWDINSYHA-CAOOACKPSA-N 340.604 4.490 30 40 EIEB CC1=CC(C)(C)N2C(=O)/C(=N/c3ccc(O)cc3)c3cc(C)cc1c32 13841698 BTDQWRKOQJWJPO-RELWKKBWSA-N 332.403 4.364 30 40 EIEB O[C@@H]1c2ccccc2-c2cccc(/N=C/c3ccc4c(c3)OCO4)c21 18082897 IVEJRLJZNUGMAB-FFCJBUTOSA-N 329.355 4.228 30 40 EIEB N#C[C@H](C(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1)c1nc2ccccc2o1 50206467 RDYACYAYNMMUCK-QLFBSQMISA-N 336.778 4.461 30 40 EIEB C/C(=C\C(=O)c1ccccc1)C(=O)c1ccc(Br)cc1 101063772 XTHWSLFGDPYUEY-VAWYXSNFSA-N 329.193 4.461 30 40 EIEB N#Cc1c(Cc2cccc3ccccc23)nn(Cc2ccccc2)c1N 145853877 IBQGPKOTCANWNC-UHFFFAOYSA-N 338.414 4.129 30 40 EIEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccs1 254486759 NTVHUOILQOVPNX-UHFFFAOYSA-N 331.400 4.007 30 40 EIEB COC(=O)c1ccc(-n2c(C)cc(/C=N/c3cccnc3)c2C)c(C)c1 408930920 DUTKHUIDBYRXQP-FSJBWODESA-N 347.418 4.335 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2cccs2)C[C@H]1c1cccc(F)c1 428067 MXKZHQRWDHTQIW-MAUKXSAKSA-N 344.407 4.207 30 40 EIEB C=CCNc1cc(C[S@@](=O)c2ccccc2)nc(-c2ccccc2)n1 4084411 DMBNHCLFZSQWGC-VWLOTQADSA-N 349.459 4.049 30 40 EIEB Fc1ccccc1/C=N/Nc1nc(-c2cccnc2)nc2ccccc12 4811717 QGVDWJWWMNFPLP-YDZHTSKRSA-N 343.365 4.277 30 40 EIEB C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(OCC)cc2)n1 6748025 XOMKFPGOJZNJFE-UHFFFAOYSA-N 349.843 4.059 30 40 EIEB N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCCCCC2 20461291 VKSIHRVHOUCAQU-UHFFFAOYSA-N 345.380 4.032 30 40 EIEB Cc1ccc(S(=O)(=O)/N=C(\O)C2(c3ccccc3)CCC2)cc1C 48473933 AWVOTPGXXHNWIP-UHFFFAOYSA-N 343.448 4.071 30 40 EIEB CCCCCCCCN1CC(=O)C(c2nc3ccccc3s2)=C1N 97993336 WZRHYTLVPHCBGA-UHFFFAOYSA-N 343.496 4.169 30 40 EIEB CC1=NN(c2ccccc2)C(=N)/C1=N/Nc1ccc(C(F)(F)F)cc1 111912532 JAGFULVMUDCPRE-LUVFFGFYSA-N 345.328 4.347 30 40 EIEB C#C[C@@]1(O)[C@H]2CCC[C@]23[C@@H](c2ccccc2)N(C)[C@H](c2ccccc2)[C@@H]31 226043051 XRCHLKKSTVBVGS-ZRNHHAHNSA-N 343.470 4.195 30 40 EIEB COC(=O)COc1ccc(/C=N\c2cccc(C(F)(F)F)c2)cc1 408801227 SMGJULAUKZUQJQ-FBHDLOMBSA-N 337.297 4.008 30 40 EIEB N#Cc1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CCCC2 238350 OOGSKKWPYNSXBI-UHFFFAOYSA-N 346.839 4.169 30 40 EIEB O=[N+]([O-])c1ccc(/C=N\Nc2ccnc3cc(Cl)ccc23)s1 5327883 RQMTZQLCEIQOAB-IUXPMGMMSA-N 332.772 4.304 30 40 EIEB O=C1/C(=C/c2cnn(-c3ccccc3)c2)CCOc2ccc(F)cc21 12752723 WKKZDOHQORQTBA-XNTDXEJSSA-N 334.350 4.060 30 40 EIEB CCCCC[C@H](O)C/C=C1/C(=O)C=C[C@@H]1C/C=C/CCCC(=O)O 13533044 TUXFWOHFPFBNEJ-NPDWOVDUSA-N 334.456 4.200 30 40 EIEB in-vitro CCN(CC)[C@H](CNc1ccc(C#N)cc1[N+](=O)[O-])c1ccsc1 29620855 QYOSLESOFKNIKF-QGZVFWFLSA-N 344.440 4.023 30 40 EIEB O=C(/C=C/c1csnn1)c1ccc(-c2ccccc2[N+](=O)[O-])s1 40549513 UPAHSTGTWBFIDM-AATRIKPKSA-N 343.389 4.071 30 40 EIEB Cc1csc(CNCc2cccc(OCc3cccc(C#N)c3)c2)n1 47700467 VKTNPMLCYQCYRB-UHFFFAOYSA-N 349.459 4.192 30 40 EIEB Cc1c([C@@H](C)NCc2ccc(C#N)cc2)cnn1-c1ccc(F)cc1 67504608 ZYBKCMTYMKBVML-CQSZACIVSA-N 334.398 4.042 30 40 EIEB C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C 77311928 PKMFOAKNKZEDBU-AANPDWTMSA-N 340.463 4.207 30 40 EIEB in-vitro C=CCSc1ccccc1C(=O)NCCCc1ccc(F)cc1 219811495 YSTNMVCXVUGOJG-UHFFFAOYSA-N 329.440 4.466 30 40 EIEB Cc1ccc2c(c1)CC[C@@H](/C(O)=N/Cc1nc3cccc(C)c3n1C)O2 330002208 AVYKKQYEWVJLIM-SFHVURJKSA-N 349.434 4.040 30 40 EIEB Cc1ccc(/N=C\c2cccn2-c2cccc(C(=O)O)c2)cc1[N+](=O)[O-] 409102557 YPEJZKNTTDVFCI-NDENLUEZSA-N 349.346 4.143 30 40 EIEB CCCCCC[C@@H]1C[C@@H]2O[C@@H]2CCCCC[C@@H](CC(=O)OC)O1 1857523304 SQCLJUQRJXQTAE-XDNAFOTISA-N 326.477 4.395 30 40 EIEB N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(C[C@@H]2CCCO2)c1N 4676078 UOUISZJWYUHXLO-SFHVURJKSA-N 343.430 4.455 30 40 EIEB C=CCNC(=O)c1sc2nc3ccc(C(C)C)cc3cc2c1N 4848757 VJYFXTJADLJXGD-UHFFFAOYSA-N 325.437 4.071 30 40 EIEB CCc1ccc(CC)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 17014206 ULNYUYHWIYNUMD-WOJGMQOQSA-N 342.355 4.074 30 40 EIEB C[C@H](Nc1snc(Cl)c1C#N)c1ccc(NC(=O)C2CC2)cc1 51823604 MJDWPOKQVUNVEO-VIFPVBQESA-N 346.843 4.190 30 40 EIEB Cc1ccc(CC(=O)[C@H](C#N)/C(O)=N/c2ccccc2Cl)cc1 82076649 XEAIXYICWIKIAM-AWEZNQCLSA-N 326.783 4.188 30 40 EIEB CCCCCCCCCCS(=O)(=O)N(C)CCCCCC(=O)O 100922042 VLAWKWUYVNAENI-UHFFFAOYSA-N 349.537 4.034 30 40 EIEB Cc1cc(O[C@H](C)C(=O)Nc2ccc(CC#N)cc2)ccc1Cl 222841324 KWRFAWJVGOHFON-CYBMUJFWSA-N 328.799 4.121 30 40 EIEB COc1ccc(/C=N/C2=NN(c3cccc(C(F)(F)F)c3)CC2)cc1 193978 UGUKPONAMGPFML-WSDLNYQXSA-N 347.340 4.357 30 40 EIEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O)c1cccs1 543246 LRZJBEFMAVNZRD-DHDCSXOGSA-N 338.340 4.177 30 40 EIEB CCOc1ccc(/C=N\n2c(C3CCCCC3)n[nH]c2=S)cc1 1245765 YHYDTWDUSXRFQC-PDGQHHTCSA-N 330.457 4.269 30 40 EIEB c1ccc(CN/N=C2/c3ccccc3-c3nc4ccccc4nc32)cc1 2294915 HQLZLQVYVNQKQF-QLYXXIJNSA-N 336.398 4.152 30 40 EIEB Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccc(F)cc3)S2)c1 4696375 KDZVMWHIPKDYSL-YBEGLDIGSA-N 326.396 4.334 30 40 EIEB O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCCO2 5129736 ZANLRMBDBGCCCJ-XVNBXDOJSA-N 334.293 4.373 30 40 EIEB Cc1cc(O)c(/C=N/c2ccc(N3CCOCC3)cc2)c(C)c1Cl 13120282 NZCADTRKHKBBBL-CIAFOILYSA-N 344.842 4.250 30 40 EIEB Cc1sc(NC(=O)Cc2cccc(C(F)(F)F)c2)c(C#N)c1C 14108635 TYWQHTCCIRCVEN-UHFFFAOYSA-N 338.354 4.437 30 40 EIEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc2c3c(cccc13)CC2 24871107 UYUGISHXFORCQU-CQSZACIVSA-N 342.398 4.216 30 40 EIEB CCN(CC)Cc1c(O)ccc2c1O/C(=C/c1ccc(C)cc1)C2=O 36065975 AKRQFJOAPRSHKS-XDHOZWIPSA-N 337.419 4.159 30 40 EIEB CN(Cc1ccc(-c2ccccc2)cc1)c1ncc([N+](=O)[O-])cc1C#N 83862628 OJGQTQSPXMCURW-UHFFFAOYSA-N 344.374 4.165 30 40 EIEB CCCCCCCCC/C(=N\O)c1ccc(OCC(=O)O)cc1O 100925738 HHLBHVCXGCZVID-KNTRCKAVSA-N 337.416 4.175 30 40 EIEB CC1(C)Cc2c(sc(NC(=O)c3ccccc3)c2C#N)C(C)(C)N1 180761 BOLPMQJAARAPCM-UHFFFAOYSA-N 339.464 4.031 30 40 EIEB C=CCOc1ccc(CN(C)[C@@H](C)C(=O)Nc2cccc(C)c2)cc1 3491698 HQKLOTGDMRWIDO-KRWDZBQOSA-N 338.451 4.019 30 40 EIEB O=C(/C=C/c1cc2c(cc1Br)OCO2)c1ccccc1 7717840 UEGKCMDPBIXTKO-VOTSOKGWSA-N 331.165 4.074 30 40 EIEB Cc1cccc(-c2nc(CC(=O)Nc3cccc(C#N)c3)cs2)c1 12993216 UDNLUUBTEWAIFX-UHFFFAOYSA-N 333.416 4.171 30 40 EIEB N#Cc1c(N)nc(Sc2ccccc2)c(C#N)c1-c1ccccc1 19204416 JMYXUNDVJSFZGO-UHFFFAOYSA-N 328.400 4.225 30 40 EIEB Cc1cccc(-c2nc(CC(=O)OCc3cccc(C#N)c3)cs2)c1 36800263 UEKSKTDYSCNYDO-UHFFFAOYSA-N 348.427 4.276 30 40 EIEB COc1ccc2c(c1)C(=O)/C(=C\c1ccc(Br)cc1)CO2 58201501 DXLWPXJOBLXBEP-WQLSENKSSA-N 345.192 4.116 30 40 EIEB Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3ccc(F)cc3)S2)c1 83316698 SUBCNEBLUGTBPR-YVLHZVERSA-N 340.423 4.203 30 40 EIEB CCn1nc(C)c(/N=C/c2ccc(OC)c(Br)c2)c1C 101536115 KCPCIWPFZOYTAH-RQZCQDPDSA-N 336.233 4.042 30 40 EIEB O=C1ON=C(c2ccccc2)/C1=C/Nc1cc(Cl)ccc1Cl 101662220 LNIBQBMDXNLJBL-XFXZXTDPSA-N 333.174 4.250 30 40 EIEB CCOc1cc(/C=N\c2ccc(NC(C)=O)cc2)cc(Cl)c1OC 359554 AAFOWNFHRFSSJV-JAIQZWGSSA-N 346.814 4.456 30 40 EIEB COc1cc(/C=C/C(=O)c2ccccc2Cl)cc(OC)c1OC 5915632 LAUMUTZKGWSVIW-CMDGGOBGSA-N 332.783 4.262 30 40 EIEB C[C@@H](NC(=O)c1ccccc1SCC#N)c1cccc(Cl)c1 32973793 QLHGNIGCVGDJFL-GFCCVEGCSA-N 330.840 4.447 30 40 EIEB C/C(=N\N=C1/SCC(=O)N1c1ccccc1)c1ccc(Cl)cc1 33246650 MPXIZHSWSKYGHC-PRAGTUARSA-N 343.839 4.200 30 40 EIEB CC(C)[C@H](C)NC(=O)Nc1cccc(OCc2cccc(C#N)c2)c1 48319997 BKZZCORMDSBVMF-HNNXBMFYSA-N 337.423 4.303 30 40 EIEB CN(CCOc1ccccc1C#N)Cc1ccccc1C(F)(F)F 59931839 SFMPIZYOJMMYFE-UHFFFAOYSA-N 334.341 4.088 30 40 EIEB O=C(Nc1cccnc1)/C(=C\c1cccs1)C(=O)c1ccccc1 71845420 HSCGOWOTUICESW-ATVHPVEESA-N 334.400 4.048 30 40 EIEB Cc1nnc([C@H](C)Nc2cccc(COc3ccc(CC#N)cc3)c2)o1 79029642 RHZZVCPQOODXFP-AWEZNQCLSA-N 348.406 4.196 30 40 EIEB CCN(c1ccc(NC=C2C(=O)CC(C)(C)CC2=O)cc1)C(C)C 103396420 CKWZYNSGMJAJJP-UHFFFAOYSA-N 328.456 4.175 30 40 EIEB C=CCOC(=O)c1cc(Cl)c(OCc2cccnc2)c(Cl)c1 216847194 GMEASRCROWYYCS-UHFFFAOYSA-N 338.190 4.310 30 40 EIEB C=CCc1cc(/C=N\c2cccc(C(=O)OC)c2)cc(OCC)c1O 408842812 BTGQLQZLJGQBGP-BKUYFWCQSA-N 339.391 4.057 30 40 EIEB C/N=C1\S/C(=C\c2ccc(Sc3ccc(C)cc3)o2)C(=O)N1C 408855612 FBSOMROLPDCLKW-GVXDGLBUSA-N 344.461 4.271 30 40 EIEB Oc1ccc(Br)cc1/C=N/c1cnc2ccccc2c1 1703800 UFDBAJHILWHJLP-GIJQJNRQSA-N 327.181 4.454 30 40 EIEB C=CCn1cnnc1SCc1csc(-c2ccc(F)cc2)n1 6607030 LYDIDDARENCNPY-UHFFFAOYSA-N 332.429 4.019 30 40 EIEB C=CCOc1cccc(-c2nn3c(-c4cccc(C)c4)nnc3s2)c1 9227246 MDBBHSCZUBEZCB-UHFFFAOYSA-N 348.431 4.393 30 40 EIEB Cc1nc2ccc(Cl)cc2cc1C(=O)OCc1ccc(C#N)cc1 10468098 QOXAWUOMEGEWAW-UHFFFAOYSA-N 336.778 4.425 30 40 EIEB C=CCOc1cccc(NC(=O)CSCc2ccc(OC)cc2)c1 20241951 MXLQWQQHSMURAT-UHFFFAOYSA-N 343.448 4.132 30 40 EIEB C=CCc1ccccc1OCCCCn1c(C=O)nc2ccccc21 41058298 UKIBOGSQFGTQMN-UHFFFAOYSA-N 334.419 4.437 30 40 EIEB Cc1cccc(CSc2nc(N)c(C#N)c(Cc3ccccc3)n2)c1 223665038 GAOQCDNLIQPAEC-UHFFFAOYSA-N 346.459 4.122 30 40 EIEB CCCOc1c(I)cc(C(C)(C)C)cc1C#N 225292979 WEBSBCFMZKVXIY-UHFFFAOYSA-N 343.208 4.249 30 40 EIEB Cc1ccc(CSc2nncn2/N=C/c2ccccc2Cl)cc1 147657 UEICAJGTVBZITQ-KEBDBYFISA-N 342.855 4.414 30 40 EIEB N#C[C@@](CC(=O)c1ccccc1)(c1ccccc1)[C@@H](O)c1ccccc1 1674360 PPRQHYNRMKZYQV-GOTSBHOMSA-N 341.410 4.455 30 40 EIEB CCc1cc(OCC(=O)Nc2ccc(C#N)c(Cl)c2)ccc1Cl 2644950 YDBMEUFUKJNGMX-UHFFFAOYSA-N 349.217 4.445 30 40 EIEB Cc1nc(SCC(=O)c2c[nH]c3ccccc23)c(C#N)c(C)c1C 5226393 PVFXGZAMRKTPCV-UHFFFAOYSA-N 335.432 4.335 30 40 EIEB CN(CN(C)/N=C/c1ccc(Cl)cc1)/N=C/c1ccc(Cl)cc1 5599784 VVBHWDACVPVWJK-HGEIODPWSA-N 349.265 4.183 30 40 EIEB N#C[C@]1(c2nc3ccccc3s2)Cc2ccccc2N2CCC[C@@H]21 5660267 ZAVKEDXRHDPPNB-UYAOXDASSA-N 331.444 4.283 30 40 EIEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3F)S2)cc1 6870435 XVIGQIYGBANMHK-WJDWOHSUSA-N 342.395 4.116 30 40 EIEB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(CC#N)cc1 8126867 WFUJWUIGQLHPIB-OAHLLOKOSA-N 336.435 4.456 30 40 EIEB C=CCOc1ccc([C@H]2CC(=O)Nc3[nH]nc(-c4ccccc4)c32)cc1 9546569 XPWQWKKIFHMHEE-QGZVFWFLSA-N 345.402 4.116 30 40 EIEB N#CCSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1 9570839 QUHWZXACCXZGRC-UHFFFAOYSA-N 340.839 4.127 30 40 EIEB Oc1ccccc1/C=N/c1c(-c2ccccc2O)nc2ccccn12 12374327 ZFPITAYKNXYMIX-FYJGNVAPSA-N 329.359 4.163 30 40 EIEB Cc1ccc(S(=O)(=O)O/N=C2/CCC(C)(C)c3ccccc32)cc1 16973015 ALFIHQBYGADUPZ-ZZEZOPTASA-N 343.448 4.176 30 40 EIEB Oc1ccc(/C=N/Nc2ccc3ccccc3n2)cc1Br 20110793 VEFGVDRHKMWGGT-VCHYOVAHSA-N 342.196 4.149 30 40 EIEB O=C(/C(=C\Nc1ccc(F)cc1)C(=O)C(F)(F)F)c1cccs1 100417076 SMJZNLXUOQEAPH-DHZHZOJOSA-N 343.301 4.197 30 40 EIEB C=CCNC(=O)c1ccc(OC)c(COc2ccccc2C(C)C)c1 224226061 VYMBWBSWKHKJSQ-UHFFFAOYSA-N 339.435 4.313 30 40 EIEB CCCOc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Cl 409084054 WTCVYKABKCRTTA-PTNGSMBKSA-N 341.794 4.473 30 40 EIEB CCOc1cc(/C=N/N(C)C)ccc1OCc1ccc(Cl)cc1 255928 JZIRFEZGHHXPEX-UDWIEESQSA-N 332.831 4.213 30 40 EIEB COc1ccc(C2CC(=O)C(=C(C)Nc3ccc(C)cc3)C(=O)C2)cc1 4741323 WIVMGMURMRSITD-UHFFFAOYSA-N 349.430 4.405 30 40 EIEB Cc1ccccc1CSCC(=O)Nc1ccccc1SCC#N 5368113 SVCOMYQBKKNFHQ-UHFFFAOYSA-N 342.489 4.483 30 40 EIEB COc1ccc(OC)c(/C=C2\S/C(=N/c3ccccc3)N=C2O)c1 6642000 PKRVZBCYVMQLMA-WJDWOHSUSA-N 340.404 4.436 30 40 EIEB Cc1ccc(-c2nc(CSc3nc(C)nc(C)c3C#N)co2)cc1 12971613 NYZHQVOVHIBNID-UHFFFAOYSA-N 336.420 4.221 30 40 EIEB C=C(Cl)C[S@@](=O)Cc1csc(COc2ccc(C)cc2)n1 84157263 NUQLYGSKHIJMQU-NRFANRHFSA-N 341.885 4.032 30 40 EIEB COc1ccc([C@@H]2C[C@H]2C(=O)[C@H](C#N)c2nc3ccccc3s2)cc1 106643839 XJLSZBAHMIFTGM-XHSDSOJGSA-N 348.427 4.285 30 40 EIEB CCOC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1 310770 XRNHKCJUYRHUBB-VCHYOVAHSA-N 332.743 4.176 30 40 EIEB C[C@@H]1CCc2c(sc(NC(=O)/C=C/c3cccs3)c2C#N)C1 5528123 QKUFIIZDDUNMBI-OKPNEXGHSA-N 328.462 4.458 30 40 EIEB CC[C@H](C)Oc1c(/C=N/Nc2ccc([N+](=O)[O-])cc2)cccc1OC 6394788 IZUJJALXEAHIIZ-HCZVKUGISA-N 343.383 4.227 30 40 EIEB COc1ccc(C(=O)/C=C/c2ccc(Br)cc2)c(F)c1 6581316 JSGYPNRAGORZLY-RUDMXATFSA-N 335.172 4.493 30 40 EIEB Cc1nnc(Sc2ccc(C#N)cc2[N+](=O)[O-])n1C1CCCCC1 12689068 YKLOZSNGCLOYOY-UHFFFAOYSA-N 343.412 4.023 30 40 EIEB N#Cc1ccc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc1 23410813 YOQHGJIPDLZXKM-GDNBJRDFSA-N 328.462 4.092 30 40 EIEB N#C[C@H](C(=O)C1(c2cccc(C(F)(F)F)c2)CC1)c1ccccn1 67601487 LJBZLAFZJLRPFY-AWEZNQCLSA-N 330.309 4.008 30 40 EIEB CC(C)=NNc1nc2ccc(NC(=O)c3cccs3)cc2s1 72229678 OYGRSMGSLRAGKX-UHFFFAOYSA-N 330.438 4.418 30 40 EIEB CCn1c(N/N=C2/C[C@@H](C)CC(C)(C)C2)nc2ccccc2c1=O 83834534 DFKMGSMESACCMI-NJZDQMEHSA-N 326.444 4.031 30 40 EIEB N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1NCCOc1ccccc1 96346338 LBEOIXFUNZCBPM-MSOLQXFVSA-N 345.402 4.308 30 40 EIEB CCOC(=O)c1c(/N=C/c2cc(C)ccc2O)sc2c1CCC2 100720089 OVSOJKOFUCGLGX-VXLYETTFSA-N 329.421 4.178 30 40 EIEB CC1(C)CC(=O)C(=CN[C@H](c2ccccc2)c2cccs2)C(=O)C1 101018607 VWCWPYXQPPEXIQ-LJQANCHMSA-N 339.460 4.269 30 40 EIEB N#Cc1cc(NC(=O)N2CCC(C#N)CC2)ccc1Oc1ccccc1 189478168 ACGYYTLEPRKTFF-UHFFFAOYSA-N 346.390 4.118 30 40 EIEB N#C[C@H](C(=O)c1coc(C2CCCCC2)n1)c1cnc2ccccc2n1 330031602 AVFGUAZFRGQBPM-AWEZNQCLSA-N 346.390 4.156 30 40 EIEB N/C(=N\C1CCCCC1)c1ccc(C(=O)OCC2CCCCC2)cc1 1704869 AOMSGWSWYXYVJE-UHFFFAOYSA-N 342.483 4.462 30 40 EIEB C=CCN(CC=C)CC(=O)N1c2ccccc2CCc2ccccc21 4108440 LCQSOBCCANNUIN-UHFFFAOYSA-N 332.447 4.124 30 40 EIEB COc1ccc(-c2csc(/C(C#N)=N\Nc3ccc(C)cc3)n2)cc1 4292772 OQHLEPYPGGEOBD-QJOMJCCJSA-N 348.431 4.467 30 40 EIEB Cc1ccc(O)c(/N=C/c2cc(/N=N/c3nonc3C)ccc2O)c1 4412485 DLIOPAPSKKSIRC-HWEFLWFZSA-N 337.339 4.264 30 40 EIEB N#Cc1ccc([C@H]2CC(O)=Nc3nc(N4CCCCC4)sc32)cc1 36359931 LJWJHMYYDQONBJ-CQSZACIVSA-N 338.436 4.129 30 40 EIEB OC1=NC(=N/c2cc(F)c(F)c(F)c2)/C(=C/c2cccnc2)S1 72401145 YFBPPNZJDLJKFB-QCDXTXTGSA-N 335.310 4.231 30 40 EIEB O=C1C=C(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2O)CCC1 80325302 DKCBQCWNDPKETA-HXUWFJFHSA-N 332.403 4.180 30 40 EIEB O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccccc2OC(F)F)c1O 102417588 URCDPOZOMHCKFE-CNHKJKLMSA-N 342.685 4.306 30 40 EIEB C=CCN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 224666927 FGQIRGMKZVOENR-UHFFFAOYSA-N 342.247 4.375 30 40 EIEB C/C(=N\NC(=S)Nc1ccccc1)c1cccc(Br)c1 408769701 ZQMSKVUGCVVIEX-WOJGMQOQSA-N 348.269 4.160 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3cccc(F)c3)o2)cc1 409019106 YCNQISNDVHEDEA-YBFXNURJSA-N 325.299 4.440 30 40 EIEB CC(C)c1ccc([C@@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)cc1 4753256 YAASJZHMOCUIBP-KRWDZBQOSA-N 346.382 4.174 30 40 EIEB CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2C)cc1 5906658 AUZKITZXLJETHZ-XDHOZWIPSA-N 338.436 4.197 30 40 EIEB Cc1cc(O)cc2c1C(=O)/C(=C/c1cccc(Br)c1)O2 6669945 KSPOPXJYKZBOQH-AUWJEWJLSA-N 331.165 4.079 30 40 EIEB COc1ccc(C(=O)c2ccccc2)c(OCc2ccccc2C#N)c1 8186025 ZPFZCKHESUTCMC-UHFFFAOYSA-N 343.382 4.377 30 40 EIEB CCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(O)c1 8438749 LGNNLUMVRJYMKM-SFHVURJKSA-N 345.439 4.037 30 40 EIEB C#CCn1c(SCCOc2ccc(C)c(C)c2)nc2ccccc21 12062313 MGQDJQISMYCBMJ-UHFFFAOYSA-N 336.460 4.457 30 40 EIEB CNc1ccc(/C=C2/CSc3ccccc3C2=O)cc1[N+](=O)[O-] 33530643 VELUJHIDYSOBEH-WQLSENKSSA-N 326.377 4.009 30 40 EIEB Cn1ccnc1COc1ccc(/C=C2/CCc3ccccc3C2=O)cc1 97147156 XGZBKXKZBZJWTO-JXAWBTAJSA-N 344.414 4.212 30 40 EIEB CC(C)N(Cc1ccc(C#N)cc1)C(=O)[C@H]1CCC(=O)c2ccccc21 284112130 YTDZKKCKJDMIDZ-FQEVSTJZSA-N 346.430 4.056 30 40 EIEB Cc1ccc(C)c2nc(SCC(=O)Nc3ccccc3)c(C#N)cc12 421720 FEZCKZRIYALKOT-UHFFFAOYSA-N 347.443 4.454 30 40 EIEB O=[N+]([O-])c1ccccc1/C=C/C=N/Nc1ccc(C(F)(F)F)cn1 6297205 BVYYKSMQPLVBPE-DZDNCDRKSA-N 336.273 4.120 30 40 EIEB Cc1n[nH]c(C)c1/N=C/c1c(O)ccc2cc(Br)ccc12 6824970 DQJNZVDUUUYATQ-QGMBQPNBSA-N 344.212 4.398 30 40 EIEB O=[N+]([O-])c1ccc(F)c(/N=C/c2ccc(Br)s2)c1 18117029 INRYJDWMBCFEKD-MKMNVTDBSA-N 329.150 4.309 30 40 EIEB O=C1CCCC2=C1[C@@H](c1cccs1)c1cc3c(cc1N2)OCO3 18196688 YRPXWCSLSQOXRR-QGZVFWFLSA-N 325.389 4.041 30 40 EIEB CC(C)OCCCNc1nc(-c2ccco2)c2c(c1C#N)CCCC2 20573779 LAWLYQSYHDDYAF-UHFFFAOYSA-N 339.439 4.319 30 40 EIEB N#Cc1c(Cl)nc2c(c1-c1cccc(Br)c1)COCC2 96511102 QMJRLLNTWCKZIX-UHFFFAOYSA-N 349.615 4.109 30 40 EIEB C=CCN(c1cccc(F)c1)S(=O)(=O)c1ccc2ccccc2c1 225057515 IVTHNJGPYPRZRX-UHFFFAOYSA-N 341.407 4.360 30 40 EIEB O/N=C1\[C@H]2CC[C@@H](C2)[C@H]1N(CCc1ccccc1)Cc1ccccc1 257345294 PSTFDYKKBTVVQV-TUAOYQQASA-N 334.463 4.360 30 40 EIEB COC(=O)c1ccccc1-n1c(C)cc(/C=N/Nc2ccccc2)c1C 408591529 UPRQXBSKEVWOMY-HYARGMPZSA-N 347.418 4.327 30 40 EIEB C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(C)C2=O)cc1Cl 408807026 BUEDDORDWDKQDI-XFFZJAGNSA-N 344.219 4.224 30 40 EIEB C#CCOc1ccc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)cc1 409114158 JFLIPBPLZYWFLA-ZHZULCJRSA-N 331.415 4.242 30 40 EIEB C=C(C)CSc1nc2ccccc2c(=O)n1-c1ccccc1OC 546455 AFEUGFSUSWVMJU-UHFFFAOYSA-N 338.432 4.063 30 40 EIEB CCCCCCNC1=C(C)C(=O)C(NCCCCCC)=C(C)C1=O 1703244 UIICEDRERBFHIX-UHFFFAOYSA-N 334.504 4.026 30 40 EIEB N#Cc1ccccc1COC(=O)CCCc1nc2ccccc2s1 5221472 AJQHNTJOAMNFFC-UHFFFAOYSA-N 336.416 4.234 30 40 EIEB N#Cc1c(NS(=O)(=O)c2ccccc2)sc2c1CCCCCC2 5392778 SKPUMUKXIICKAF-UHFFFAOYSA-N 346.477 4.080 30 40 EIEB CC(C)c1ccc(NC(=S)N/N=C/c2ccccc2[N+](=O)[O-])cc1 6405955 LSUWEGLWOHDJRJ-WOJGMQOQSA-N 342.424 4.039 30 40 EIEB CC1=C/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=C(C)C)CC1 13409348 DXIKNVJLRXUQJT-OBGWFSINSA-N 330.344 4.347 30 40 EIEB COC(=O)c1ccccc1/C=C1\Cc2c(C)c3c(c(C)c2C1=O)CCC3 17261090 SXOHYDPJAQEFHP-LFIBNONCSA-N 346.426 4.401 30 40 EIEB CCc1ccc(Cc2nnc(SCc3ccccc3C#N)o2)cc1 20197079 SGVYZSNDEOFAJZ-UHFFFAOYSA-N 335.432 4.387 30 40 EIEB Cc1c(/C=C2/S/C(=N\c3ccccc3)NC2=O)c2ccccc2n1C 59302546 ZXVXLNYJWLNNLP-LDADJPATSA-N 347.443 4.378 30 40 EIEB CCOC(=O)c1ccc(/C=C/C(=O)c2sc(C(C)(C)C)nc2C)o1 72312354 NZZPKXZKKUELRZ-VQHVLOKHSA-N 347.436 4.415 30 40 EIEB CCCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103542721 JZUQYCKPDAPRAA-UHFFFAOYSA-N 334.178 4.188 30 40 EIEB N#CC1(C#N)[C@H](Cc2ccccc2)[C@H]1C(=O)C12CC3CC(CC(C3)C1)C2 4655612 SMLBHPLJVOMVNE-CHAHAOGTSA-N 344.458 4.294 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C(\NCc2ccccc2)c2ccccc2)cc1 5003205 IURMCPDZJARRCO-UHFFFAOYSA-N 346.390 4.158 30 40 EIEB COc1ccc2[nH]c(C)c/c(=N/N=C/c3ccc(Cl)cc3)c2c1 5007001 RQKVSRJMCGIKFG-RGVLZGJSSA-N 325.799 4.073 30 40 EIEB N#C[C@@H](C(=O)CCCOc1ccc(Cl)cc1Cl)c1ccccn1 6831145 ZNOCTDHEOKMFFL-CYBMUJFWSA-N 349.217 4.424 30 40 EIEB O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccccc1Cl 12740232 JZFBIOQBMVRPBC-UHFFFAOYSA-N 337.728 4.140 30 40 EIEB CCCC/N=C(\S)N1CCn2cccc2[C@@H]1c1ccc(F)cc1 13543268 LCPLYSKJFSJOKV-KRWDZBQOSA-N 331.460 4.118 30 40 EIEB COc1ccc(C/N=C(/S)N[C@@H](C)CCc2ccccc2)cc1 13684645 PKFBVRFKHNBDKJ-HNNXBMFYSA-N 328.481 4.092 30 40 EIEB C=CCc1cc(C(=O)NCCSc2ccc(C)cc2)ccc1OC 14396602 YMCVPYASKHVUNY-UHFFFAOYSA-N 341.476 4.254 30 40 EIEB 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 118917649 MIYJXPUOXINHAB-JRINFJIASA-N 329.484 4.099 30 40 EIEB COc1ccc(Oc2c(N)cc(C#N)n2Cc2cccc(C)c2)cc1 225884607 NURCVBDCJGSQMS-UHFFFAOYSA-N 333.391 4.100 30 40 EIEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(N3CCCCCC3)o2)c1 408596563 ZZEAALQCSPYGSB-CPNJWEJPSA-N 343.383 4.119 30 40 EIEB 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 618012485 ISHXLNHNDMZNMC-CIYPNPQOSA-N 327.468 4.144 30 40 EIEB C#CCOc1ccc2c(c1)c(C(=O)OCC)c(C)n2-c1ccccc1 3772585 CZLQSNWGPFLYJI-UHFFFAOYSA-N 333.387 4.128 30 40 EIEB Cc1ccccc1NC(=O)C(=O)[C@@H](C#N)c1ccc(Cl)cc1Cl 6491521 OZPYSWZKHQWNSL-ZDUSSCGKSA-N 347.201 4.117 30 40 EIEB C=CCn1c(SCC#N)nnc1-c1cc2c(s1)CC[C@H](CC)C2 9944539 UTQOKFYHBAYPHX-LBPRGKRZSA-N 344.509 4.323 30 40 EIEB C[C@@H](Nc1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1C#N 11039230 PZAAZJFYKJQBQH-LLVKDONJSA-N 333.313 4.016 30 40 EIEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3cccc(F)c3)S2)cc1C 16663076 CPUAANYZVCYUAM-YBEGLDIGSA-N 326.396 4.334 30 40 EIEB C=CCSc1ccccc1NC(=O)CCc1nc(C(C)(C)C)no1 41776939 RQDUQWPNPKVRNS-UHFFFAOYSA-N 345.468 4.217 30 40 EIEB CN(CC#CC(O)(c1ccccc1)c1ccccc1)Cc1ccccc1 61994958 AURYKVIMWJYXOO-UHFFFAOYSA-N 341.454 4.058 30 40 EIEB CCc1oc(C(=O)[C@H](C#N)C(=O)Nc2cc(Cl)ccc2C)cc1C 101652929 UYWUWAHASODRFG-ZDUSSCGKSA-N 344.798 4.073 30 40 EIEB C=CCOc1cccc(NC(=S)NCCCc2cccc(C)c2)c1 225393624 YNJMQQCILSQMKT-UHFFFAOYSA-N 340.492 4.479 30 40 EIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCCCC4)[C@H]3C[C@@H]12 4084921 HGUYEXNOAZEXIV-GQUPQBGVSA-N 331.500 4.177 30 40 EIEB biogenic Cc1ccc(/C=C2\S/C(=N/c3ccccc3)N(N(C)C)C2=O)cc1 4725733 OEIKARITBIDZQA-CAUPHXMNSA-N 337.448 4.076 30 40 EIEB Cc1cc(C(F)(F)F)c(C#N)c(SCc2nnc(C(C)C)o2)n1 69351005 RJVXTEKJASSOAX-UHFFFAOYSA-N 342.346 4.079 30 40 EIEB C=CCN(CC=C)C(=O)N[C@H](C)c1ccc(OC(F)(F)F)cc1 79157794 JQCLDNAFBLAUQM-GFCCVEGCSA-N 328.334 4.030 30 40 EIEB C/C(=N\Nc1nc(C)cc(O)n1)c1ccc(-c2ccc(F)cc2)s1 98054391 AOTFYEWUWWAPPR-SRZZPIQSSA-N 342.399 4.194 30 40 EIEB C=CCSc1ccccc1C(=O)NCCCc1ccc(OC)cc1 219811788 NAQMXRQDJSWSFJ-UHFFFAOYSA-N 341.476 4.336 30 40 EIEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccc(F)c1 409408288 XHQSUTFFIJZNPK-UHFFFAOYSA-N 343.361 4.085 30 40 EIEB N#Cc1ccc(Oc2ccc(C(=O)Nc3ccccc3)cc2)cc1C#N 3087176 LWBZNIXWRLLEMM-UHFFFAOYSA-N 339.354 4.475 30 40 EIEB N#Cc1cccc(NC(=O)CSc2cccc(C(F)(F)F)c2)c1 5078195 KLEGXQGOEOIMLF-UHFFFAOYSA-N 336.338 4.308 30 40 EIEB CCOc1ccc(-c2[nH]/c(=N/N=C/c3ccccc3)sc2C)cc1 8311878 KZQQPUSZBYJJRL-DEDYPNTBSA-N 337.448 4.385 30 40 EIEB O=C1CCCC2=C1[C@H](c1cccs1)C1=C(N2)c2ccccc2C1=O 18010164 AMIBIUDRACBEGW-KRWDZBQOSA-N 333.412 4.050 30 40 EIEB CCCc1nc(N)c(C#N)c(-c2ccc(Cl)c([N+](=O)[O-])c2)c1CC 20291190 XZSRTYKTGSQRMJ-UHFFFAOYSA-N 344.802 4.279 30 40 EIEB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccc(CC#N)cc1 223688993 PNRZPCRHBHOVLA-OAQYLSRUSA-N 348.446 4.428 30 40 EIEB N=C(O)COc1cccc(N=C(O)c2coc(C3CCCCC3)n2)c1 330031561 AFYZKLSYLXNBNQ-UHFFFAOYSA-N 343.383 4.273 30 40 EIEB C[C@H]1CCc2c(sc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)c2C#N)C1 996153 IKJPBFXZEUMVCN-MAZHCROVSA-N 336.460 4.487 30 40 EIEB N#Cc1ccccc1NC(=O)c1ccc(OCCc2ccccc2)cc1 8564181 PYQRYLVDUKZQNU-UHFFFAOYSA-N 342.398 4.432 30 40 EIEB N#CC1(C(=O)N2CCC(c3nc4ccccc4s3)CC2)CCCC1 52738039 FWOOWHHLAZGQLF-UHFFFAOYSA-N 339.464 4.086 30 40 EIEB CC/N=C1\S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1CC 59104774 BQUVQSALTWMWKZ-PTTHNCPPSA-N 345.251 4.011 30 40 EIEB O=[N+]([O-])c1cccc(-c2csc(N/N=C/c3cccc(F)c3)n2)c1 82371976 XTENXUZLOFXUDB-GIJQJNRQSA-N 342.355 4.303 30 40 EIEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(-c2cccc(Cl)c2)o1 409103341 YBXVDJMPNYRVPH-VXLYETTFSA-N 342.742 4.349 30 40 EIEB Cc1c(OCc2ccccc2)ccc(B2OC(C)(C)C(C)(C)O2)c1C 675081518 FXBQECOMAWKRGD-UHFFFAOYSA-N 338.256 4.182 30 40 EIEB CSc1nc(Cl)cc([C@H](C#N)c2cc3ccccc3cn2)n1 160399 NWOWLVOLXLWUDV-GFCCVEGCSA-N 326.812 4.056 30 40 EIEB Cc1cccc(NC(=O)CSc2nc3cc(C)ccc3cc2C#N)c1 4124978 KFFIEAKUOWSWGI-UHFFFAOYSA-N 347.443 4.454 30 40 EIEB O=C(O/N=C1\CCC\C1=C/c1ccccc1)c1ccc([N+](=O)[O-])cc1 6514191 ADUJMBNROFOHIU-VKFLULKFSA-N 336.347 4.375 30 40 EIEB COc1cc(/C=C/C(=O)c2ccc3c(c2)CCCC3)cc(OC)c1O 16404793 DHDXHBYLMOOGBX-JXMROGBWSA-N 338.403 4.184 30 40 EIEB CCOC(=O)[C@@H]1S/C(=N\c2ccc(Cl)cc2Cl)N=C1C 16957302 FXAIPGPXKTYENW-XSKXUOKSSA-N 331.224 4.120 30 40 EIEB Cc1ncc(CO)c(/C=N/c2ccc(Cl)cc2C(F)(F)F)c1O 67240534 ACIMJCJQPPFHJY-AERZKKPOSA-N 344.720 4.011 30 40 EIEB CSc1nc(C2CC2)cc(C(=O)Nc2cc(C)ccc2C)c1C#N 72291405 VAPNHKYRLCFGKD-UHFFFAOYSA-N 337.448 4.422 30 40 EIEB FC1(F)C(F)(F)C(F)(F)C(Cl)(Cl)C(F)(F)C1(F)F 95707769 HDRXJTRBIHARLO-UHFFFAOYSA-N 332.952 4.350 30 40 EIEB CCOC(=O)[C@@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)Cc1ccccc1 100366861 LCUQLCGQFVMZFD-ZXWRRAIRSA-N 340.463 4.360 30 40 EIEB CCCCCCC[C@H](O)CC(=O)O[C@H](CCCCC)CC(=O)O 201729010 HUUZVLXJQFVYMO-JKSUJKDBSA-N 330.465 4.065 30 40 EIEB biogenic,in-vitro CCCOc1ccc(NC(=O)C2(OCCC)CCCC2)cc1C#N 225850588 MPXHZNNJOQQFTD-UHFFFAOYSA-N 330.428 4.025 30 40 EIEB Cc1ccc(/N=C/c2ccc(Br)c([N+](=O)[O-])c2)c(O)c1 61741 ZDNHRRABSNHXEC-LZYBPNLTSA-N 335.157 4.122 30 40 EIEB CCSC(=O)N1C=Cc2ccccc2[C@]1(C#N)C(=S)SC 977110 ODKBYEFFLASHLI-OAHLLOKOSA-N 334.491 4.255 30 40 EIEB C=CCOc1ccc(/C=N/c2ccc(Br)cc2)c(O)c1 2490078 QZEJDEQDJFZMTI-WOJGMQOQSA-N 332.197 4.470 30 40 EIEB CCCCC[C@H]1O[C@@H]1C[C@H]1O[C@H]1CCCCCCCC(=O)OC 4404036 QZAJJEFYEVWODE-XMTFNYHQSA-N 326.477 4.395 30 40 EIEB Fc1ccc(-c2cc3ncnc(N/N=C/c4ccncc4)c3s2)cc1 6786390 HFKBVSYMTVHCSA-AUEPDCJTSA-N 349.394 4.338 30 40 EIEB Cc1cc(/C=N/c2ccc(C#N)cc2)c(C)n1NC(=O)c1ccccc1 8334588 GDLSVVNZLVBUQO-OEAKJJBVSA-N 342.402 4.111 30 40 EIEB C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccccc1OC(F)(F)F 12517099 VYVAJTIMUKOESJ-INIZCTEOSA-N 348.324 4.338 30 40 EIEB CC(=O)Nc1ccc(NCc2ccccc2C#N)c(C(F)(F)F)c1 40061279 OEPLAPFWQPJMAH-UHFFFAOYSA-N 333.313 4.148 30 40 EIEB COc1ccc(/C=N/Nc2nc3ccc(C)cc3s2)cc1OC 98086971 UBHBXSRUGJJQIR-VCHYOVAHSA-N 327.409 4.068 30 40 EIEB C=CCOC(=O)c1cc(Cl)c2[nH]c(-c3ccccc3F)nc2c1 216921549 LYQNEBNAYPHRPN-UHFFFAOYSA-N 330.746 4.365 30 40 EIEB C=CCNC(=O)c1ccc(OC)c(COc2ccc(Cl)c(C)c2)c1 224201541 WKGQTDICQOQGIU-UHFFFAOYSA-N 345.826 4.152 30 40 EIEB COc1ccc(/C=N/Nc2ccccc2C)cc1COc1ccccn1 5740613 MHQDHLAMFPLORM-OEAKJJBVSA-N 347.418 4.424 30 40 EIEB N#C[C@@H](C(=O)C1c2ccccc2Oc2ccccc21)c1ccccn1 6831268 HNGNLLARLWHQII-MRXNPFEDSA-N 326.355 4.196 30 40 EIEB C=CCOc1ccc([C@@H]2CC(=O)Nc3[nH]nc(-c4ccccc4)c32)cc1 9546568 XPWQWKKIFHMHEE-KRWDZBQOSA-N 345.402 4.116 30 40 EIEB COc1cccc(C(=O)O/N=C(\C)[C@@H]2C[C@@H]2c2ccc(F)cc2)c1 12350678 FWHQLNQEJVBFLP-QPMAMFFCSA-N 327.355 4.171 30 40 EIEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccc2ccccc2c1 18219353 IEMLZEMCIBUZFC-IBGZPJMESA-N 344.418 4.089 30 40 EIEB C#CCN(Cc1ccc(C)cc1)C(=O)c1ccccc1C(F)(F)F 60102295 ZOFXTHQKKCIVGI-UHFFFAOYSA-N 331.337 4.289 30 40 EIEB CCc1sc(C(=O)[C@H](C#N)C(=O)Nc2ccccc2Cl)cc1C 103504484 OVUIZVQTODAVLN-NSHDSACASA-N 346.839 4.234 30 40 EIEB CCCCCCCCCCCCNC(=O)C(=O)NCCC(C)C 105453302 AADURKIIEPEJNH-UHFFFAOYSA-N 326.525 4.186 30 40 EIEB CCCCOc1ccc(NC(=O)[C@](C)(OCCC)C2CC2)c(C#N)c1 225858638 JYSHWKOYVGFBSM-HXUWFJFHSA-N 344.455 4.271 30 40 EIEB C[C@]12C/C(=C\O)C(=O)C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O 253529915 ICMWWNHDUZJFDW-PVTWSSNSSA-N 332.484 4.401 30 40 EIEB C=CCc1cccc2cc(C(=O)N(CC)c3ccccc3)c(=O)oc12 238697 KRNZOWGLZIORGY-UHFFFAOYSA-N 333.387 4.188 30 40 EIEB N#Cc1ccc(COC(=O)CCCc2nc3ccccc3s2)cc1 6141063 UEDRLDFEPSNVBO-UHFFFAOYSA-N 336.416 4.234 30 40 EIEB CC(C)C(=O)Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)C2=O 12859725 HSUZFOURQAQBKY-CVCOPPNTSA-N 334.371 4.420 30 40 EIEB biogenic CSc1cccc(/N=C2\S/C(=C/c3cccnc3)C(=O)N2C)c1 13285910 PCWPAKLZGYLNGR-NGOKJDCPSA-N 341.461 4.037 30 40 EIEB O=C1Nc2ccccc2/C1=N/N(Cc1ccccc1)c1ccccc1 13576466 FWTZAACCGUZJJE-UHFFFAOYSA-N 327.387 4.050 30 40 EIEB Cc1cccc(/N=C2/NC(=O)/C(=C/c3cn(C)c4ccccc34)S2)c1 16663502 NWPCLXNQVADHEI-WQRHYEAKSA-N 347.443 4.378 30 40 EIEB C=C(C)CSc1nc(SC)nc2sc3c(c12)CCN(C)C3 20393302 KSONJDMGIYZRCM-UHFFFAOYSA-N 337.539 4.069 30 40 EIEB O=C1N/C(=N/c2cccc3ccccc23)S/C1=C/c1ccc(O)cc1 35644312 WSMYYAFIJYCYDL-LDADJPATSA-N 346.411 4.437 30 40 EIEB CCOc1ccc(C/N=C/c2cc(Br)ccc2O)cc1 57411898 XEKQCWXBMKOLCX-WOJGMQOQSA-N 334.213 4.173 30 40 EIEB Cc1nc(/C=C/c2cccnc2)sc1C(=O)/C=C/c1cccnc1 69455456 MYBKPNMOUQHJIQ-CDJQDVQCSA-N 333.416 4.308 30 40 EIEB N#Cc1ccccc1N1CCN(c2ccnc3cc(Cl)ccc23)CC1 84497796 CSWSVZLQRUWMOO-UHFFFAOYSA-N 348.837 4.086 30 40 EIEB CCc1ccc(/C=C(/C(=O)c2cccc(OC)c2)c2ncc[nH]2)cc1 95948147 CPPFCNAFCTYEJV-UYRXBGFRSA-N 332.403 4.404 30 40 EIEB CC(=O)[C@H]1[C@@H](S)C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118933561 HTBOVUXSVLNKHT-VNMDENKTSA-N 348.552 4.424 30 40 EIEB COC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c(C)c1 409094941 ALNDQGSXLDQTHK-GIJQJNRQSA-N 332.743 4.094 30 40 EIEB Cc1cc(C)nc(S/C=C/C(=O)c2ccc(Br)cc2)n1 133895 PAUSQYCBWKNUGL-BQYQJAHWSA-N 349.253 4.345 30 40 EIEB C/C(=N/N1CCN(c2ccccc2)CC1)c1ccc2ccccc2c1 232144 DSEQZWYEEOMRMX-NKFKGCMQSA-N 329.447 4.386 30 40 EIEB CCC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccccc1F 484983 JBPBHDQTJUFLRI-WJDWOHSUSA-N 327.380 4.399 30 40 EIEB FC(F)(F)c1cc(-c2ccc(/C=N/n3cnnc3)o2)ccc1Cl 3251406 ILGWJEMRRNUKHH-AERZKKPOSA-N 340.692 4.093 30 40 EIEB CCCC[C@@H](CC)CN1CC(=O)C(c2nc3ccccc3s2)=C1N 5010620 JPUSZXSGUYPIEV-CYBMUJFWSA-N 343.496 4.025 30 40 EIEB CC(=O)/C(=C\c1ccc(Br)cc1)C(=O)Nc1ccccc1 5518936 RUTQFZNIROGOHK-LFIBNONCSA-N 344.208 4.060 30 40 EIEB COc1ccc(C(=O)/C=C/c2cc(Br)ccc2O)cc1 5555601 RXEZLHKVZQYXIY-XBXARRHUSA-N 333.181 4.059 30 40 EIEB O=C(/C=C/c1csc(-c2ccccn2)n1)c1ccc(F)c(F)c1 40139755 DSIMGFAUTUTUCN-FNORWQNLSA-N 328.343 4.379 30 40 EIEB N#Cc1cn(Cc2ccc(F)cc2)c2ccc(Br)cc12 59109391 NEAMYENUDVACMJ-UHFFFAOYSA-N 329.172 4.463 30 40 EIEB CC[C@@H](C)Oc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 408931005 FYYALJVZGGHMLQ-FIOICXDGSA-N 338.451 4.451 30 40 EIEB N#CC1(c2ccc(C(=O)N[C@@H]3CCCc4ccc(F)cc43)cc2)CC1 619450760 KZKWPVHXRAPQFZ-LJQANCHMSA-N 334.394 4.188 30 40 EIEB N#Cc1c(Nc2ccccc2)sc(C(=O)c2ccc(F)cc2)c1N 481888 BVAJCTYNRNQCLZ-UHFFFAOYSA-N 337.379 4.316 30 40 EIEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccccc1 4741857 CIPUOOUFFCFUAQ-LJQANCHMSA-N 345.402 4.054 30 40 EIEB O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccc(Cl)c([N+](=O)[O-])c1 6889386 ZWSFYILGQBEDFT-SOFGYWHQSA-N 332.699 4.053 30 40 EIEB Cc1c(C#N)c(N)nc2c3c(sc12)N=C(O)C[C@@H]3c1cccs1 20150268 NZLASQUGMHCDSW-MRVPVSSYSA-N 340.433 4.244 30 40 EIEB CCOc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)cc1 23164475 HOTSAWLIALHPSW-XYOKQWHBSA-N 342.391 4.007 30 40 EIEB O=C(O)C(C(=O)/C=C/c1cccc(Cl)c1)=C1SCCCS1 62716091 JUWRLVXRYUWGTM-AATRIKPKSA-N 340.853 4.089 30 40 EIEB O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)c1ccnc(Cl)c1 95468049 PYTNTDJSBLISEZ-OWOJBTEDSA-N 336.174 4.056 30 40 EIEB CCc1cccc2c1NC(=O)/C2=N\Nc1cccc(C(F)(F)F)c1 223733318 FKBOANURYREPBT-UHFFFAOYSA-N 333.313 4.036 30 40 EIEB CCn1cc(/C=N/Nc2nc3ccccc3n2CC)c2ccccc21 408691975 AFKXHNGTGBDTFH-FYJGNVAPSA-N 331.423 4.477 30 40 EIEB NC(=O)Cn1cc(/C=N\c2ccc3ccccc3c2)c2ccccc21 409385072 ISFYGDHWQTYYLX-FMCGGJTJSA-N 327.387 4.030 30 40 EIEB Clc1cccc(/C=N/n2cnnc2SCc2ccccc2)c1 147603 LVKFYEHRPZYMFQ-VXLYETTFSA-N 328.828 4.106 30 40 EIEB CC1(C)CC(=O)C2=C(C1)Oc1nc3ccccc3cc1[C@H]2C(C#N)C#N 549025 QSIBZGFYPPYQFF-GOSISDBHSA-N 343.386 4.017 30 40 EIEB Cc1ccc([C@H](OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1 1726710 NVPYPUPRRVDGPF-HNNXBMFYSA-N 344.354 4.312 30 40 EIEB N#CCCN(C(=O)COc1cccc(C(F)(F)F)c1)c1ccccc1 2655370 IXXGXEWZLFAXTN-UHFFFAOYSA-N 348.324 4.031 30 40 EIEB CC1=NOC(=O)/C1=C/c1ccc(OCc2cccc(F)c2)c(Cl)c1 100815540 HZNXTAYUHLQKGX-OVCLIPMQSA-N 345.757 4.374 30 40 EIEB CCN(CC)c1ccc(/C=N/c2nc3c(s2)CCCC3)c(O)c1 103447803 QCMGDEUWCOQNNB-XDHOZWIPSA-N 329.469 4.324 30 40 EIEB C=CCN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(F)cc1 224913293 VIWSCDXYQQXQRG-UHFFFAOYSA-N 339.819 4.169 30 40 EIEB COc1cccc(Oc2c(N)cc(C#N)n2Cc2ccc(C)cc2)c1 225884027 IIUVNLFBBHFLIH-UHFFFAOYSA-N 333.391 4.100 30 40 EIEB CCOc1ccc(NC(=O)[C@@](C)(C#N)c2ccc(Cl)cc2)cc1 225960948 FXECVHOPOQMAOV-SFHVURJKSA-N 328.799 4.159 30 40 EIEB COc1cc(/C=C2\CCCC/C(=C(/O)C(F)(F)F)C2=O)ccc1O 408563291 KUKPYPYGBKPVRM-NJAVVXAXSA-N 342.313 4.302 30 40 EIEB C/C(=N/Nc1nc(-c2ccccc2)cs1)c1cc(O)ccc1O 409054047 QMVJXWHTTFTDEK-ODLFYWEKSA-N 325.393 4.057 30 40 EIEB COc1cc2c(cc1OC)[C@@H]1CCC3=C(CC(C)(C)CC3=O)N1CC2 526459 ZYBOHQVDOFAGMO-INIZCTEOSA-N 341.451 4.040 30 40 EIEB biogenic C=CCn1c(C)nnc1SCc1csc(-c2ccccc2)n1 3335808 RDIIBHBJTOTKOT-UHFFFAOYSA-N 328.466 4.188 30 40 EIEB Cn1c([C@H](C#N)C(=O)CC23CC4CC(CC(C4)C2)C3)nc2ccccc21 4864031 TXCZADVKOYESIE-GOWZHPGHSA-N 347.462 4.356 30 40 EIEB C=C(C)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1 6141205 MAXPXSNUWVYSJS-UHFFFAOYSA-N 346.839 4.359 30 40 EIEB Cc1ccc(C[C@@H](C#N)Sc2nnc(-c3cccs3)n2C)cc1 26982069 KSVUNMMQXQKGPU-AWEZNQCLSA-N 340.477 4.079 30 40 EIEB COc1cccc(/C=N/c2cccc3ccccc23)c1O[C@H](C)C(=O)O 409235655 CRVVBUMELJXEGF-CYGNYLSHSA-N 349.386 4.451 30 40 EIEB Cc1ccccc1NC(=O)c1ccc(/N=C/c2ccc(O)c(O)c2)cc1 58627 VIRWFLYFDZWPOS-LPYMAVHISA-N 346.386 4.409 30 40 EIEB Cn1cccc1/C=C1/S/C(=N\c2ccc3ccccc3c2)NC1=O 5520421 LXRMUJWPHZDPMK-SFQUDFHCSA-N 333.416 4.070 30 40 EIEB CC(=O)Nc1ccc(/C=C/C(=O)c2ccccc2OC(F)F)cc1 6048348 OJYGXXDXLWPXSO-DHZHZOJOSA-N 331.318 4.143 30 40 EIEB C=CCN(CC=C)Cc1c(C)nc2ccc(Br)cc2c1O 8714080 ICHDEJUXIUEHIH-UHFFFAOYSA-N 347.256 4.185 30 40 EIEB COc1cc2c(c(OC)c1)[C@H](c1ccccc1)C1=C(CCCC1=O)N2 18200444 TWLKMQGTTNSGSC-LJQANCHMSA-N 335.403 4.268 30 40 EIEB COc1ccc([C@@H]2CCCN2Cc2cn3ccccc3c2C#N)cc1 32871594 WGBVMFAPNKTLRJ-FQEVSTJZSA-N 331.419 4.157 30 40 EIEB N#Cc1cccc(NC(=O)c2cc(-c3cccc4ccccc34)[nH]n2)c1 44838054 NOEVOHYBWZTITL-UHFFFAOYSA-N 338.370 4.354 30 40 EIEB C#CCN(Cc1ccc(F)cc1)C(=O)c1cc(SC)ccc1Cl 60163556 IODHPHLFOFHGLV-UHFFFAOYSA-N 347.842 4.477 30 40 EIEB C[C@H](N/C(=N\C1CC1)NCC1(c2ccccc2)CC1)c1ccccc1 72271859 QXOXBNJPBCCHMV-KRWDZBQOSA-N 333.479 4.177 30 40 EIEB Cc1sc(N=Cc2cc([N+](=O)[O-])ccc2O)nc1-c1ccccc1 245229318 UIKRRDIPHXPAPJ-UHFFFAOYSA-N 339.376 4.483 30 40 EIEB O=[N+]([O-])c1cccc(C=Nc2ccc(N3CCCCC3)cc2)c1O 254657141 IKUQPEJOXFJBLK-UHFFFAOYSA-N 325.368 4.041 30 40 EIEB COc1ccc(/C=N/c2ccc(C(=O)c3ccccc3)cc2)cc1O 95981 PYNXQVIUWSOZLT-HYARGMPZSA-N 331.371 4.382 30 40 EIEB O=[N+]([O-])c1cccc(N/N=C/C(Br)=C/c2ccccc2)c1 12573950 ZCNXNXSNFCTKCZ-BMWMMMPHSA-N 346.184 4.429 30 40 EIEB CCOc1ccc(CN(C)/C(S)=N\Cc2ccccc2)cc1OC 13684017 DLXCPDBUZGCURK-UHFFFAOYSA-N 344.480 4.012 30 40 EIEB Cc1cccc(/N=C2/NC(=O)/C(=C/c3cccc(F)c3)S2)c1C 16666293 UETXEMFOPUGBBM-YBEGLDIGSA-N 326.396 4.334 30 40 EIEB C=CCOc1cccc(NC(=O)[C@H](C)Oc2cccc(C)c2C)c1 44842437 USKPLGXMHOSBCC-INIZCTEOSA-N 325.408 4.274 30 40 EIEB N#CCCCOc1cccnc1NC(=O)c1ccc(C(F)(F)F)cc1 65562712 BWCPKVDODLASBJ-UHFFFAOYSA-N 349.312 4.035 30 40 EIEB COc1cc(C2(C(=O)[C@@H](C#N)c3nc4ccccc4o3)CC2)ccc1C 69697912 YKCJRUHXUPJYCR-OAHLLOKOSA-N 346.386 4.053 30 40 EIEB CCN(C(=O)[C@@H](C)Oc1ccc(C)cc1)c1ccc(C#N)c(Cl)c1 89969429 DUGRMQMIOOKQDH-CQSZACIVSA-N 342.826 4.341 30 40 EIEB COc1cccc(/N=C/c2nc(-c3ccccc3)oc2OC(C)=O)c1 100473084 FTTVJIBKWZJJQK-UDWIEESQSA-N 336.347 4.026 30 40 EIEB N#C[C@H](C(=O)Nc1ccccc1Oc1ccccc1)C(=O)c1ccoc1 103504343 AKLWRYCMYVNPBL-INIZCTEOSA-N 346.342 4.033 30 40 EIEB N#Cc1c(N)nc(SC2CCCC2)nc1Cc1ccc(Cl)cc1 223668152 BNLFUNAGPMENJC-UHFFFAOYSA-N 344.871 4.209 30 40 EIEB COc1cc(/C=C2\CC/C(=C(/O)C(F)(F)F)C2=O)cc(Cl)c1O 408564302 YKSQHQMUUDRPSX-KXXDCUPXSA-N 348.704 4.175 30 40 EIEB O=C(O)c1ccc(N/C=C/C(=O)c2cccc3ccccc23)cc1O 409180947 ZMRPICJWGBHAJA-ZHACJKMWSA-N 333.343 4.052 30 40 EIEB Cc1ccc(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] 6866696 PBLVUTDZTUHDPI-QPJJXVBHSA-N 346.726 4.361 30 40 EIEB Cc1cc(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc2ccccc12 9470594 OOHYIRVNNIZAHS-KUHUBIRLSA-N 341.480 4.078 30 40 EIEB C=CCOc1ccccc1C(=O)OCc1coc(-c2ccccc2)n1 58161614 LQJDKVMUBRDYKJ-UHFFFAOYSA-N 335.359 4.263 30 40 EIEB O/C(=N\c1nncn1Cc1ccccc1)c1cccc(Cl)c1Cl 78773609 CRZGWQVYEIPZSG-UHFFFAOYSA-N 347.205 4.270 30 40 EIEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1ccc(O)c(Cl)c1 408774213 BCZYZJWSBSHEPC-ZSOIEALJSA-N 348.786 4.076 30 40 EIEB C=CCc1cccc2cc(C(=O)Nc3ccccc3CC)c(=O)oc12 177086 XIQFPSLDBFJLPU-UHFFFAOYSA-N 333.387 4.336 30 40 EIEB OCc1cccc(/N=C/c2ccc(/C=N/c3cccc(CO)c3)cc2)c1 561257 WNFJDRAKMDKXLC-RNIAWFEPSA-N 344.414 4.172 30 40 EIEB S=C(NN=C1c2ccccc2-c2ccccc21)NC1CCCCC1 3250011 AXWUIQDPJZOSQW-UHFFFAOYSA-N 335.476 4.216 30 40 EIEB Cc1cc(N/N=C/c2c[nH]c3c(C(=O)O)cccc23)nc2ccccc12 4812649 DZJCOTYVMCFFMT-SSDVNMTOSA-N 344.374 4.169 30 40 EIEB Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc3ccccc3c2)n1 5014944 IMBWXEBLBOVGCF-UHFFFAOYSA-N 347.443 4.454 30 40 EIEB N/C(=N/C[C@@H]1CCCO1)SC(c1ccccc1)c1ccccc1 7665451 KRCRMSTVTGHHGW-KRWDZBQOSA-N 326.465 4.003 30 40 EIEB Clc1cccc(/N=C(/c2ccccc2Cl)N2CCOCC2)c1 13111750 BNEBSDPGLUKPFK-JZJYNLBNSA-N 335.234 4.404 30 40 EIEB C/C(=N\OCC(=O)NCC(C)C)c1ccc(-c2ccc(F)cc2)s1 32935604 WODVSQLRRFPDBO-FYJGNVAPSA-N 348.443 4.067 30 40 EIEB N#Cc1cccc(CNC(=O)c2cc3ccccc3c3cccnc23)c1 49654344 OGTJPLFYXROTNO-UHFFFAOYSA-N 337.382 4.190 30 40 EIEB Cc1ccc(-c2nc(C(=O)[C@@H](C#N)c3ccccn3)cs2)c(C)c1 58265636 NQEWATZBHIWMEP-HNNXBMFYSA-N 333.416 4.312 30 40 EIEB Cc1nc(N/N=C/[C@H]2CCOC2)c2cc(-c3ccccc3)sc2n1 95347462 PZUBFYANPQPPJG-BUESGFEBSA-N 338.436 4.101 30 40 EIEB COc1cc(C(=O)[C@@H](C#N)c2nc3cc(F)ccc3s2)ccc1F 97016250 SQURGDXANNIRLY-LLVKDONJSA-N 344.342 4.073 30 40 EIEB C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)CC#N 253498540 INRPBWOOOGNJSE-QMFSVNIWSA-N 327.468 4.163 30 40 EIEB CN(/N=C1/C=C(c2ccc3ccccc3c2)OC1=O)c1ccccc1 408724236 IRQMYVUXFDWLRU-QOCHGBHMSA-N 328.371 4.230 30 40 EIEB O=C(O)c1ccc(-n2cccc2/C=N/c2ccc3ncccc3c2)cc1 408935799 NTFTZMSHVKYQKG-OEAKJJBVSA-N 341.370 4.474 30 40 EIEB CO/N=C(/C[S@](=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 1404656 JTOMXLZEJQUEFU-WOBAJENOSA-N 342.247 4.152 30 40 EIEB N#Cc1ccc(-c2ccc(OC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1 3260469 FCKQUTNPZWHNAX-UHFFFAOYSA-N 344.326 4.353 30 40 EIEB C(=N/N1CCCCC1)\c1cn(-c2ccccc2)nc1-c1ccccc1 3375687 WAXAEQZBVCPAKE-CJLVFECKSA-N 330.435 4.359 30 40 EIEB C=CCOc1cccc(NC(=O)[C@@H](C)Oc2cc(C)ccc2C)c1 8904954 AIARXQNZQVRSCI-MRXNPFEDSA-N 325.408 4.274 30 40 EIEB O=C1CCCC2=C1[C@@H](c1ccccc1)c1c(c3ccccc3oc1=O)O2 9926825 VYOUQEJJPWTCPN-GOSISDBHSA-N 344.366 4.324 30 40 EIEB CCN1C(=O)N[C@@H](c2ccccc2)C(C(=O)/C=C/c2ccccc2)=C1C 12389452 DVMVJQUMNLMBLV-JLVIMGNISA-N 346.430 4.329 30 40 EIEB C[C@@H](Oc1ccc(Cl)cc1)/C(O)=N/c1nc(-c2ccccc2)n[nH]1 25157939 LQIMJLRYHPNVSC-LLVKDONJSA-N 342.786 4.181 30 40 EIEB C[C@@H](Nc1cccc(F)c1C#N)c1ccc(NC(=O)NC2CC2)cc1 52313809 SAJRCRAKLOUKSL-GFCCVEGCSA-N 338.386 4.154 30 40 EIEB C=CCSc1ccccc1C(=O)Nc1ccccc1C(=O)OC 219797355 XDPFTGTUOIKPAU-UHFFFAOYSA-N 327.405 4.004 30 40 EIEB CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1cccc2ccccc12 408927851 SIQIGYSPZNYZTO-QOCHGBHMSA-N 333.387 4.464 30 40 EIEB O=C(O/N=C/c1cc(Cl)cc(Cl)c1)c1cccnc1Cl 165103 TYVKGLZHTWZGEE-CNHKJKLMSA-N 329.570 4.233 30 40 EIEB COc1cccc(/C=N/N=C(/C(=O)c2ccccc2)c2ccccc2)c1 3375156 XICSHNXEQRDUGE-RCQQXULQSA-N 342.398 4.401 30 40 EIEB Oc1c(Cl)cc(Cl)cc1/C=N/c1nonc1-c1ccccc1 5490369 ZWZCHPAIIFWZSA-QGMBQPNBSA-N 334.162 4.500 30 40 EIEB C[C@@H](Sc1ccc2ccccc2n1)C(=O)Nc1ccc(C#N)cc1 5627213 SKNSUWUXRBUXHE-CYBMUJFWSA-N 333.416 4.226 30 40 EIEB Cc1ccc(/C=C/C(=O)c2ccc(I)cc2)o1 12693503 QHFUUNIPIUJQBD-CMDGGOBGSA-N 338.144 4.089 30 40 EIEB C(=C\c1ccccc1)\C=N/N1CCN(/N=C/C=C\c2ccccc2)CC1 17422650 TWTJAKPOILRVIW-BMCGREMXSA-N 344.462 4.002 30 40 EIEB C[C@@H](C#N)CSc1ccccc1NCC(=O)Nc1ccc(F)cc1 69892667 HTUKOVQQUWQJGN-ZDUSSCGKSA-N 343.427 4.128 30 40 EIEB CC1=C(Cl)C(=O)C(Cl)=C(Cl)/C1=N/C(=O)c1ccccc1 101181941 NNKSODHVJUIIEV-LDADJPATSA-N 328.582 4.053 30 40 EIEB CC1(C)SC(=S)N(c2ccccc2)[C@@H]1/[N+]([O-])=C/c1cccs1 2260887 OJNUUXQUARQEIT-FMNVXAMXSA-N 348.518 4.320 30 40 EIEB Cc1ccc(CO/N=C/c2cc3c(cc2Br)OCO3)cc1 4014014 KVLZTJBXWRUNKR-QGMBQPNBSA-N 348.196 4.037 30 40 EIEB CC(C)CCn1c(/C=N/Nc2nc3ccccc3[nH]2)nc2ccccc21 4108659 YMCXILLKNSKAGF-FYJGNVAPSA-N 346.438 4.405 30 40 EIEB N#Cc1c(COC(=O)c2ccc(C(F)(F)F)cc2)cn2ccccc12 14857948 ZAIJTHCKSDYPQF-UHFFFAOYSA-N 344.292 4.187 30 40 EIEB C=CCOc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1 47081050 UNOJCLIOWIGWJY-UHFFFAOYSA-N 332.743 4.065 30 40 EIEB Cc1occc1C(=O)[C@@H](C#N)c1nc(-c2ccc(C#N)cc2)cs1 58185904 LZFDIAYLRJAGKF-OAHLLOKOSA-N 333.372 4.073 30 40 EIEB COc1cc2c(cc1NC(=O)N1CCC(C#N)CC1)oc1ccccc12 67012509 BPUSNVHHAOAVLU-UHFFFAOYSA-N 349.390 4.362 30 40 EIEB Cc1ncc(C(=O)[C@@H](C#N)c2nc3cc(Cl)ccc3s2)s1 71803810 BUELBKBTAYJTJR-SECBINFHSA-N 333.825 4.205 30 40 EIEB Cc1cc(C)nc([C@H](C#N)C(=O)[C@H]2C[C@H]2c2ccc(C(C)C)cc2)n1 230094821 VONMVFLIILYWJU-GBESFXJTSA-N 333.435 4.197 30 40 EIEB C=CCn1c([C@@H]2CC(=O)N(c3cccc(C)c3C)C2)nc2ccccc21 252260 ISCBKNIWSFQOJT-QGZVFWFLSA-N 345.446 4.360 30 40 EIEB COC[C@@H]1O[C@@]1(C(=O)c1ccccc1Cl)c1ccccc1Cl 1701458 BSDRRYYJSZPMDR-RDJZCZTQSA-N 337.202 4.117 30 40 EIEB Cc1cc2nnc(SCc3cccc(C#N)c3)n2c2ccccc12 4843467 UXKOFILREKFDGN-UHFFFAOYSA-N 330.416 4.355 30 40 EIEB CCCCc1ccc(-n2nnnc2SCc2ccc(C#N)cc2)cc1 5015573 DGESZJDDUUIKCF-UHFFFAOYSA-N 349.463 4.169 30 40 EIEB COc1ccc(OC)c(C(=O)/C=C/c2cccc(Br)c2)c1 6341358 IUVFSLJSALWOCE-SOFGYWHQSA-N 347.208 4.362 30 40 EIEB N#Cc1ccc(-c2csc(NC(=O)c3cc(F)cc(F)c3)n2)cc1 7670424 LIUVAWQAWZTDKJ-UHFFFAOYSA-N 341.342 4.212 30 40 EIEB C=CCOc1ccc(/C=C/C(=O)N[C@@H](C)c2ccccc2)cc1OC 8181674 IWQLIRACBOKQBJ-BYIUCRAPSA-N 337.419 4.151 30 40 EIEB Cc1cc(/N=C/c2c(O)ccc3cc(Br)ccc23)no1 13125971 CCDBLZBEMUCWNT-CAOOACKPSA-N 331.169 4.355 30 40 EIEB C/C(=C/C(=N\N=C(N)N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 17109606 QCOPCGAJEICCHM-LIVXRWSZSA-N 347.249 4.074 30 40 EIEB C[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)[C@H](C#N)c1ccccn1 96416157 JWXXCVRKQDLWSN-IUODEOHRSA-N 332.325 4.155 30 40 EIEB CC#CCCCCN1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 97162428 WJEXMQGJVLJMDU-IAGOWNOFSA-N 325.374 4.007 30 40 EIEB CCO[C@@]1(C(=O)Nc2ccc(OC(C)C)cc2C#N)CCC[C@H](C)C1 225833029 GSFHMZFJOCCPAV-YWZLYKJASA-N 344.455 4.269 30 40 EIEB COc1cccc(/C=N\c2ccc3ccccc3c2)c1O[C@@H](C)C(=O)O 409238599 KLDKERMMAYQNAJ-CRRPLPBISA-N 349.386 4.451 30 40 EIEB N#Cc1c(NC(=O)c2noc3c2CCCCC3)sc2c1CCCC2 426585 VEJLTBBXUVIHEE-UHFFFAOYSA-N 341.436 4.008 30 40 EIEB Cc1ccc(C[C@@H](C#N)Sc2nnc(-c3ccccc3F)o2)cc1 6589417 MBZHKUIQZGQGDJ-AWEZNQCLSA-N 339.395 4.411 30 40 EIEB Cc1cc(=O)oc2c1ccc1oc(/C(=N/O)c3ccccc3)c(C)c12 13118192 WBWJDMXUCAMBSQ-DYTRJAOYSA-N 333.343 4.383 30 40 EIEB biogenic C#C[C@@]1(O)[C@H]2CCC[C@]23[C@H]1[C@H](c1ccccc1)N(C)[C@H]3c1ccccc1 36644205 XRCHLKKSTVBVGS-FSDTYVLISA-N 343.470 4.195 30 40 EIEB C=CCOc1cccc(NC(=S)NCCCc2ccccc2)c1 225385796 ANIPJYPMMOHKDM-UHFFFAOYSA-N 326.465 4.171 30 40 EIEB CCOc1cccc(/C=N/Nc2nc3ccc(C)cc3s2)c1O 226096231 KPSVECZWUUCFSU-VCHYOVAHSA-N 327.409 4.155 30 40 EIEB CCOc1ccccc1/C=N\n1c(C2CCCCC2)n[nH]c1=S 1240570 WDUWGGFQTQDKIU-PDGQHHTCSA-N 330.457 4.269 30 40 EIEB CC(C)(C)c1cc(/C=N/n2cn[nH]c2=S)cc(C(C)(C)C)c1O 5685923 GKRQYYVRWSTHOQ-DJKKODMXSA-N 332.473 4.123 30 40 EIEB C=CCOc1cccc(NC(=O)[C@@H](CC)Oc2ccccc2OC)c1 8041772 NQMGSUOWNYFNSO-QGZVFWFLSA-N 341.407 4.056 30 40 EIEB C/C(CC(O)(C(F)(F)Cl)C(F)(F)Cl)=N\Nc1ccccc1 16958522 YIDSSMPKFICQOR-UFWORHAWSA-N 347.139 4.259 30 40 EIEB Cc1ccc(/N=C2\NC(=O)[C@@H](Cc3cccc(Cl)c3)S2)cc1 17040824 QUNKENHPHCFTGG-OAHLLOKOSA-N 330.840 4.110 30 40 EIEB Cc1ccsc1C(=O)Nc1ccc(Oc2ncccc2C#N)cc1 46696997 AFHGGSLKDKHFHS-UHFFFAOYSA-N 335.388 4.368 30 40 EIEB N#CCCSc1ccccc1NC(=O)Cc1noc2ccccc12 95953524 OTVYOSIKQWWABA-UHFFFAOYSA-N 337.404 4.015 30 40 EIEB CCc1ccc2nc(NC=C3C(=O)CC(C)(C)CC3=O)sc2c1 102814970 CRJLKEIWIMYPKP-UHFFFAOYSA-N 328.437 4.113 30 40 EIEB CC(=O)[C@H]1[C@H](S)C[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118933560 HTBOVUXSVLNKHT-GDZCPINPSA-N 348.552 4.424 30 40 EIEB C=CCOC(=O)/C=C/c1ccc(OCc2ccccc2F)c(OC)c1 216891508 ZVBKWSJWHMDSAJ-PKNBQFBNSA-N 342.366 4.156 30 40 EIEB CC/N=C1/S/C(=C/c2ccc(O[C@@H](C)CC)cc2)C(=O)N1CC 408931052 GNBDRXSRWIYXGF-SMRWDFCUSA-N 332.469 4.176 30 40 EIEB C=CC[C@@H]1N(C(=O)c2cc(-c3ccc(C)o3)[nH]n2)CCCC1(C)C 1639766764 XNQFKJBJSCAUHE-KRWDZBQOSA-N 327.428 4.185 30 40 EIEB Cc1ccc(/C=N/n2cnnc2SCc2ccccc2Cl)o1 1917940 WQGFKUQZMIRGRN-QGMBQPNBSA-N 332.816 4.007 30 40 EIEB CCCCCCCC(=O)Nc1sc(C(=O)OCC)c(C)c1C#N 2085423 SADZDATYJDPLKZ-UHFFFAOYSA-N 336.457 4.404 30 40 EIEB CCOc1ccc(/C=C2\S/C(=N\c3ccccc3F)NC2=O)cc1 5551671 OJCHENMXEDKOSA-WJDWOHSUSA-N 342.395 4.116 30 40 EIEB C/C(=N\Nc1nncc2ccccc12)c1ccc(Cl)c([N+](=O)[O-])c1 6287582 XKILNPMNUPAWLF-VXLYETTFSA-N 341.758 4.028 30 40 EIEB COc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)N=C2O)ccc1O 17197665 ZAHCBSGUQIYBJS-DHDCSXOGSA-N 344.367 4.272 30 40 EIEB C=CCOc1ccc(/C=C2/SC(=S)N(C(C)(C)C)C2=O)cc1 35040831 XTECRJKZOPOUSZ-SDNWHVSQSA-N 333.478 4.251 30 40 EIEB C=C(C)COc1cccc(NC(=O)N(C)[C@@H](C)c2cccnc2)c1 67318635 YYUSJNNBQDRXHL-HNNXBMFYSA-N 325.412 4.261 30 40 EIEB COc1ccc(C(=O)CSc2nc3cc(C)ccc3cc2C#N)cc1 37414 MXJCOMMOOZRQGN-UHFFFAOYSA-N 348.427 4.399 30 40 EIEB C=C(C)Cn1c(SC)nc2c(c1=O)C(C)(C)Cc1ccccc1-2 495487 LVARJUMTNWGDQR-UHFFFAOYSA-N 326.465 4.042 30 40 EIEB CCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(O)cc1 8438739 NLUDKIYQQWZKRM-GOSISDBHSA-N 345.439 4.037 30 40 EIEB C=CCNc1oc(-c2ccc(COc3ccc(C)cc3)o2)nc1C#N 8844502 QUCAOCOHXQWMCS-UHFFFAOYSA-N 335.363 4.292 30 40 EIEB Cc1ccccc1[C@@H](C)NC(=O)c1c(C)oc(-n2cccc2)c1C#N 12776697 VAHVCQMKRFQERR-CQSZACIVSA-N 333.391 4.050 30 40 EIEB N#Cc1cccc(NC(=O)COc2ccc(Cl)c3ccccc23)c1 15180870 ICGKFDRYWSHQOP-UHFFFAOYSA-N 336.778 4.382 30 40 EIEB CC(C)n1nc(-c2ccccc2)cc1NC(=O)N(CCC#N)C1CC1 76070455 DJFXRKVVYIVVOU-UHFFFAOYSA-N 337.427 4.041 30 40 EIEB CC(C)[C@@H](C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O 100027580 KWFSWKLBVZFVND-MRXNPFEDSA-N 334.456 4.034 30 40 EIEB CC1(C)[C@@H]2CC[C@]1(C)/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2 100238148 NMBKAYQOVKPVRQ-FMVLYGKSSA-N 332.360 4.117 30 40 EIEB C=CCN(c1ccc(CC)cc1)S(=O)(=O)c1ccc(SC)cc1 224981314 OWQMVPSTZKNEAD-UHFFFAOYSA-N 347.505 4.352 30 40 EIEB CN1/C(=C\C2=CC(=O)c3ccccc3C2=O)C(C)(C)c2ccccc21 255188434 JVJHDVCUUPJJQA-MOSHPQCFSA-N 329.399 4.304 30 40 EIEB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(C#N)c1 96467 YTHLVBWZGCZKCS-JTQLQIEISA-N 335.190 4.271 30 40 EIEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(Cl)c1Cl 2660078 PAXQEZWILMBTEE-UHFFFAOYSA-N 342.247 4.375 30 40 EIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC[C@@H](C)C4)[C@H]3C[C@@H]12 4042244 YELLOXCLALIHRR-BXTZMNDESA-N 331.500 4.033 30 40 EIEB biogenic C=CC[N+](CC=C)(CC=C)C/C=C/C[N+](CC=C)(CC=C)CC=C 5063745 LPQWSHZCDQSVEG-BUHFOSPRSA-N 328.544 4.292 30 40 EIEB N#Cc1nc(/C=C/c2ccccc2)oc1N1CCc2ccccc2C1 5176184 ZTCWAJAHWRXYRG-ZHACJKMWSA-N 327.387 4.279 30 40 EIEB Cc1ccccc1[C@H](C#N)C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 6491590 NVDFZCYNDNKJJY-ZDUSSCGKSA-N 347.201 4.117 30 40 EIEB N#Cc1cccnc1Oc1ccc(NC(=O)NCc2ccccc2)cc1 12538945 LDGNKIJBGUOFNU-UHFFFAOYSA-N 344.374 4.067 30 40 EIEB O[C@@H](Cc1ccccc1)/C(Cc1ccccc1)=N/Nc1ccccc1 13402507 YSGGCLOKRHTGKD-OMSIWZRRSA-N 330.431 4.301 30 40 EIEB N#C[C@@H](C(=O)c1cccc(-c2ccoc2)c1)c1nc2ccccc2[nH]1 89964429 KOXVZLGOASIJFL-INIZCTEOSA-N 327.343 4.313 30 40 EIEB COc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)c2ccccc12 408592239 LWYRDHMAGXHRQN-UDWIEESQSA-N 336.347 4.307 30 40 EIEB CSC1=N/C(=C\c2c(C)nn(-c3ccccc3)c2Cl)C(=O)S1 4502673 ZGIYDIWQRAEOJF-WQLSENKSSA-N 349.868 4.167 30 40 EIEB CCC[C@@H]1CC(=O)C2=C(C1)NN=C(c1ccc(Br)cc1)C2 5194078 LVSUAZUDCMBZSH-NSHDSACASA-N 347.256 4.180 30 40 EIEB Brc1ccc(/C=N/C2=NNc3ccccc3S2)cc1 27299363 POQGUPVDQDQLCT-CXUHLZMHSA-N 332.226 4.357 30 40 EIEB COc1ccc(C2(NC(=O)Nc3cccc(C#N)c3)CCCC2)cc1 58148125 HOWYKADYPKJEDL-UHFFFAOYSA-N 335.407 4.158 30 40 EIEB C=CCOc1ccc(CNc2cccc([N+](=O)[O-])c2)cc1OCC 408558217 QLHXGRZWJSOHOV-UHFFFAOYSA-N 328.368 4.170 30 40 EIEB Cc1ccc(N/N=C\c2c(C)nn(-c3cccc([N+](=O)[O-])c3)c2C)cc1 409001206 VKXLCOUSGOSIBX-NDENLUEZSA-N 349.394 4.152 30 40 EIEB O=[N+]([O-])c1cccnc1N/N=C/c1cccc(Oc2ccccc2)c1 409083525 BIHWDWMYDOCFSU-DEDYPNTBSA-N 334.335 4.228 30 40 EIEB C=CC[C@H](c1cc(Cl)ccc1N)S(=O)(=O)c1ccc(C)cc1 116102 BMTKRHWRTWVXOZ-QGZVFWFLSA-N 335.856 4.322 30 40 EIEB COc1ccc(/C=C/C(=O)c2ccccc2O)cc1Br 5549056 KXSKRIQLDQIBNJ-SOFGYWHQSA-N 333.181 4.059 30 40 EIEB in-vivo O=C(CO/N=C/c1ccccc1)N(Cc1ccccc1)c1ccccc1 5682881 LIHKNWHJIGQVST-XQNSMLJCSA-N 344.414 4.271 30 40 EIEB N#Cc1ccc(F)c(CSc2ncnc3sc4c(c23)CCC4)c1 11316841 NVJUBVZKTWMUKP-UHFFFAOYSA-N 341.436 4.483 30 40 EIEB CC(C)Oc1ccc(-c2nc(C(=O)O[C@H](C#N)C3CC3)cs2)cc1 80414296 HROLZEIBYJGBGX-MRXNPFEDSA-N 342.420 4.056 30 40 EIEB CSc1cc(C(=O)Nc2ccccc2SCCC#N)ccn1 108199205 LSBDXUKFHVVYHI-UHFFFAOYSA-N 329.450 4.062 30 40 EIEB Cn1c(Cl)c(/C=N/OC(=O)c2ccc(F)cc2)c2ccccc21 4051494 CYGZXTUKOZQJGZ-KEBDBYFISA-N 330.746 4.162 30 40 EIEB O=C1N/C(=N/c2ccccc2)S/C1=C/c1cccn1-c1ccccc1 4514402 QXJUEICLCKPRFJ-NBVRZTHBSA-N 345.427 4.369 30 40 EIEB Cc1ccccc1C(=O)/C=C/c1cccc(NC(=O)C(F)(F)F)c1 11298647 FIOHKWMIBMLGOS-MDZDMXLPSA-N 333.309 4.392 30 40 EIEB C[C@H]1CCCCN1CCC(=O)Nc1sc2c(c1C#N)CCCCC2 16338580 WUFGSBIPYGSCHE-AWEZNQCLSA-N 345.512 4.092 30 40 EIEB Cc1c(C#N)c(NC(=O)CNc2ccccc2)n(C2CCCC2)c1C 32879038 YVSNWYHIIIUCQJ-UHFFFAOYSA-N 336.439 4.142 30 40 EIEB O=C(O)COc1ccc(/C=N/c2ccc3ncccc3c2)cc1Cl 59301843 JOVHJBNXFBZQFO-UFFVCSGVSA-N 340.766 4.102 30 40 EIEB O=C(/C=C/c1ccc([N+](=O)[O-])cc1Br)c1ccccc1 59383374 QXXSXUQRKAJNRX-VQHVLOKHSA-N 332.153 4.253 30 40 EIEB COCc1cc(C)nc(N/N=C/c2ccc(-c3ccccc3)o2)c1C#N 59641636 MVBQNJOMTGFSMV-WSDLNYQXSA-N 346.390 4.114 30 40 EIEB CC(C)Nc1sc(C(=O)C23CC4CC(CC(C4)C2)C3)c(N)c1C#N 72408184 NKUSYLKSSRZCIP-UHFFFAOYSA-N 343.496 4.421 30 40 EIEB Cc1csc([C@@H](C#N)C(=O)c2cccnc2SC2CCCC2)n1 73087275 OQBWIQUUCOFLBO-AWEZNQCLSA-N 343.477 4.371 30 40 EIEB CN1C(=O)/C(=C\c2cn(C)c3ccccc23)S/C1=N/c1ccccc1 100298049 ZZHBMQVGDSZTNP-LLPDMMGZSA-N 347.443 4.412 30 40 EIEB CCOC(=O)c1ccc(N/C=C2\C(=O)[C@]3(C)CC[C@@H]2C3(C)C)cc1 100364388 GJKXZQDMMOKRQJ-ZNGRDIDMSA-N 327.424 4.184 30 40 EIEB CCCCC[C@H](O)/C=C\[C@@H]1C(=O)C=C[C@@H]1C/C=C/CCCC(=O)O 100616128 UQOQENZZLBSFKO-CMANBLQGSA-N 334.456 4.056 30 40 EIEB C=CCOC(=O)c1cc(Cl)c(OCc2cccnc2)c(OCC)c1 216845462 PAQJZFUTBZRLNF-UHFFFAOYSA-N 347.798 4.056 30 40 EIEB C=CCN(c1cccc(Cl)c1Cl)S(=O)(=O)c1cccs1 225139185 MMPSYCRCMNCAJH-UHFFFAOYSA-N 348.276 4.436 30 40 EIEB C=CCOc1cccc(NC(=O)CSCc2ccccc2C)c1 408573915 FIJNZVQNYRXNMX-UHFFFAOYSA-N 327.449 4.432 30 40 EIEB COC(=O)c1ccc(C)c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1 409064073 GBNWPCRJYRSTDU-GIJQJNRQSA-N 332.743 4.094 30 40 EIEB C[C@@H](/N=C(\S)Nc1ccc(Br)cn1)c1ccccc1 8820 WMEZMEPKDSDHFN-SNVBAGLBSA-N 336.258 4.303 30 40 EIEB O=C1C(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)c2ccccc21 208113 HBMHZTMEEVYOEP-UHFFFAOYSA-N 345.310 4.317 30 40 EIEB CCc1ccc([C@@H](C)NC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1 12989218 DTGJLIJDZDMNSL-CQSZACIVSA-N 347.418 4.304 30 40 EIEB N#Cc1ccc(COC(=O)/C=C/c2cccc3cccnc23)c(F)c1 14855458 IEJUZTRTBHJCAA-CMDGGOBGSA-N 332.334 4.002 30 40 EIEB CC(C)c1cc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)nn1C(C)(C)C 48813720 BABHILCJFVENCH-ZDUSSCGKSA-N 349.438 4.128 30 40 EIEB C=CCOc1cc(C(=O)NCc2ccc(F)cc2)cc2occc12 72240269 IZCZZKMKUMRGII-UHFFFAOYSA-N 325.339 4.067 30 40 EIEB O=[N+]([O-])c1ccc(/C=N\c2ccc3c(c2)[C@@H](O)c2ccccc2-3)cc1 100171773 SXTTUQVREWTSAO-AYBCGVOZSA-N 330.343 4.408 30 40 EIEB CC1(C)CC(=O)C2=C(C1)O[C@]1(NCc3ccccc3)CCC[C@@H]2C1 100360507 WKUBPYDMKORRSH-IIBYNOLFSA-N 325.452 4.336 30 40 EIEB CCOc1cc(/C=N\Nc2nc3ccccc3s2)ccc1OC 103317369 CIAVJUFAYTYXFG-WQRHYEAKSA-N 327.409 4.150 30 40 EIEB CCC(=O)O[C@H]1CC[C@H]2[C@H]3CCC4=CC(=O)C[C@@]4(C)[C@@H]3CC[C@]12C 104372857 MXTKBLVVTKERGO-YNJLUXMJSA-N 330.468 4.450 30 40 EIEB O=C(/C=C/c1ccc(I)cc1)c1ccccc1 138010394 CKOASMDIUOUHGN-DHZHZOJOSA-N 334.156 4.187 30 40 EIEB C#CCOC(=O)/C=C/c1ccc(OCc2ccc(C)cc2)c(Cl)c1 216888626 ALFWEOJAKZQEAI-PKNBQFBNSA-N 340.806 4.417 30 40 EIEB C=CCNC(=O)c1ccc(OCC)c(COc2ccc(Cl)cc2)c1 224496306 CXQKIJHEWLDZPL-UHFFFAOYSA-N 345.826 4.234 30 40 EIEB CC(C)c1nnc2ccc(N=C(O)N(C)[C@H]3CCc4ccccc43)cn12 330254866 PKOJLQHWCWWARF-KRWDZBQOSA-N 349.438 4.018 30 40 EIEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N/c1cccc([N+](=O)[O-])c1 553217 NYJVJIHOMRTPMX-YBFXNURJSA-N 340.770 4.493 30 40 EIEB C=CCOc1ccc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1 1828411 QKXIDEALFPPICG-GHRIWEEISA-N 337.400 4.492 30 40 EIEB O=C(/C=C/c1ccc(Cl)cc1)c1cccc(N2CCCC2=O)c1 7350088 UWTYQDFKCIOPCM-DHZHZOJOSA-N 325.795 4.363 30 40 EIEB N#Cc1ccccc1COc1ccccc1C(=O)Nc1ccccc1 14637990 VKYSNFJMSUFXFH-UHFFFAOYSA-N 328.371 4.390 30 40 EIEB CC1=CC(=O)O[C@@H](/C=C(\C)CCC[C@@H](C)C2=CC(=O)C(C)(C)O2)C1 15193877 AVYLUTSPDMUJIF-MIAKERSBSA-N 332.440 4.263 30 40 EIEB biogenic O=C(/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccccc1 16953176 YIVNKUOMOPPVMG-ZBJSNUHESA-N 345.358 4.294 30 40 EIEB N#Cc1ccc(NC(=O)c2ccccc2SC[C@@H]2CCCO2)cc1 19309785 HYNZBNYIFXTQFR-INIZCTEOSA-N 338.432 4.082 30 40 EIEB C=CCO[C@@H]1CC2(CCN(CC3CC3)CC2)c2cc(OC)ccc21 96241872 RSRUFZSSVUOXOC-HXUWFJFHSA-N 327.468 4.086 30 40 EIEB CCOc1cccc(/C=N\Nc2nc3ccc(C)cc3s2)c1O 98086923 KPSVECZWUUCFSU-ZDLGFXPLSA-N 327.409 4.155 30 40 EIEB CCCOc1ccc(NC(=O)C2(OCC)CCC(C)CC2)cc1C#N 225834686 JUQKWYHDACYUNF-UHFFFAOYSA-N 344.455 4.271 30 40 EIEB CCCCCCCCCCNC(=O)C(=O)Nc1ccc(C)c(F)c1 408706869 GLXJFUUZSYVBPR-UHFFFAOYSA-N 336.451 4.330 30 40 EIEB Cc1ccccc1OCc1nc(C#N)c(NCc2ccc(F)cc2)o1 200361 QELKOCLUGHEZBE-UHFFFAOYSA-N 337.354 4.185 30 40 EIEB N#C/N=C1\NC2=C(CCC/C2=C/c2ccccc2)[C@H](c2ccccc2)N1 102792660 LGUAJZZMPFHDJE-BXWQOUMASA-N 340.430 4.279 30 40 EIEB C=C[C@H](C)N1C(=O)S/C(=C\c2ccc(N3CCCC3)c(F)c2)C1=O 409106083 KRJKPWCFBFHGLI-IEMQHYRPSA-N 346.427 4.037 30 40 EIEB CCOC(=O)c1cccc(/N=C\c2cc([N+](=O)[O-])ccc2Cl)c1 409106404 NBSXRPGTDUAEOC-ZDLGFXPLSA-N 332.743 4.176 30 40 EIEB Cc1ccc(Cl)cc1/N=C/c1ccc(N2CCOCC2)c(F)c1 409127537 NPXDQQLASXSTLY-CIAFOILYSA-N 332.806 4.375 30 40 EIEB N#Cc1ccc(C(=O)Nc2nc3c(Cl)cccc3s2)c(F)c1 558608 IHSXJBGXJSHZGA-UHFFFAOYSA-N 331.759 4.213 30 40 EIEB O=C(/C=C/c1ccsc1)C[C@@](O)(c1ccccc1)C(F)(F)F 4599441 OHADLNDOWIELOA-LQYUOIDQSA-N 326.339 4.171 30 40 EIEB C#C[C@@]1(O)CC[C@H]2[C@H]3CCc4cc(OCC=C)ccc4[C@H]3CC[C@]21C 4897435 VTEYLLNBGMHPJU-BMXMUORJSA-N 336.475 4.472 30 40 EIEB COc1cccc(/C=N/C(S)=N/[C@]2(C)[C@H]3CC[C@H](C3)C2(C)C)c1O 5742280 UMOPYSPKKBKCED-RFHVLASTSA-N 346.496 4.320 30 40 EIEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1nc(C(C)C)cs1 10638926 UNIMGIWHDHHNAI-UHFFFAOYSA-N 340.408 4.083 30 40 EIEB N#Cc1ccc([C@@H]2CC(O)=Nc3c2ncn3-c2ccccc2F)cc1 36358391 MUGPUNAWITWBIB-AWEZNQCLSA-N 332.338 4.007 30 40 EIEB COC(=O)c1cc(/N=C/c2ccc(N3CCCC3)o2)ccc1Cl 59138592 LJWIUFZTJYTGCT-YBFXNURJSA-N 332.787 4.070 30 40 EIEB Cc1cc(C)nc([C@@H](C#N)C(=O)c2sc(C3CCCC3)nc2C)n1 76821294 WDAWUKZAGORHDL-AWEZNQCLSA-N 340.452 4.006 30 40 EIEB COc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cccs2)cc1 102947728 RYXHSAVCHNJGPA-XUTLUUPISA-N 348.427 4.364 30 40 EIEB C=CCOc1ccc(C(=O)NCCCc2ccccc2Cl)cc1 219638867 KAPLWRBIOLISLP-UHFFFAOYSA-N 329.827 4.267 30 40 EIEB COc1cccc(/C=N/c2cccc3ccccc23)c1O[C@@H](C)C(=O)O 409235656 CRVVBUMELJXEGF-KOUDTOEKSA-N 349.386 4.451 30 40 EIEB CC(C)c1nc2ccccc2n1C1CN(Cc2ccc(C#N)cc2)C1 1888930408 KBENXFGFCGYHBX-UHFFFAOYSA-N 330.435 4.088 30 40 EIEB N#CC1(c2ccccc2)CCN(c2cnc3cc(Cl)ccc3n2)CC1 2086881926 FFVWVTPYDMRCMB-UHFFFAOYSA-N 348.837 4.345 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccco2)C[C@@H]1c1ccccc1Cl 428100 KANHWBFBHPFEDX-KDOFPFPSSA-N 344.794 4.252 30 40 EIEB C[C@@H](OC(=O)c1cccc(C#N)c1)C(=O)c1ccc(C(C)(C)C)cc1 3404967 ZLTKXMDXDZTQMP-CQSZACIVSA-N 335.403 4.284 30 40 EIEB FC(F)Oc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 4058894 UGJBPPBZDRMWHG-QPSGOUHRSA-N 331.244 4.148 30 40 EIEB Cc1ccc(S(=O)(=O)O/N=C2\CCC\C2=C\c2ccccc2)cc1 6487569 VHBRMOOAPJMGDU-PHBZZUMJSA-N 341.432 4.324 30 40 EIEB COc1ccccc1/C=C/C(=O)c1ccc(OC(F)F)c(OC)c1 7699283 WZBLKJOHEUUXET-VQHVLOKHSA-N 334.318 4.201 30 40 EIEB CC1(C)Oc2ccccc2[C@@H]2O[C@](C)(C#CCN3CCCC3)CC[C@H]21 12659565 JBOGVOUBSNYXLL-KAGYGMCKSA-N 339.479 4.183 30 40 EIEB Cc1ccc(/N=C2/C(=O)Nc3ccc(Br)cc32)cc1C 13856334 ALCVRADOYWYTNK-UHFFFAOYSA-N 329.197 4.139 30 40 EIEB CC(C)CCOc1ccc(C(=O)N(C)Cc2cccc(C#N)c2)cc1 25100834 QFEUFZOGZMZTCB-UHFFFAOYSA-N 336.435 4.255 30 40 EIEB COc1cccc([C@H](C)N(Cc2ccccc2C#N)c2cnn(C)c2)c1 75094049 FINKKKDUBWYEIT-INIZCTEOSA-N 346.434 4.068 30 40 EIEB CCO[C@@]1(C(C)C)CC[C@H](C)/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O 104135273 JNYYOYSESKNAOV-KIFXKCFGSA-N 331.412 4.409 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2ccco2)C[C@H]1c1ccc(CC)cc1 428099 AHWDGCDFAHQUDG-FXAWDEMLSA-N 338.403 4.161 30 40 EIEB CCOc1cc(/C=C/C(=O)/C=C/c2cccc(OC)c2)ccc1OC 7335098 GWAXTOCWSMPUNW-HZOWPXDZSA-N 338.403 4.398 30 40 EIEB CC1(C)CC(=O)C2=C(C1)O[C@@]1(NCc3ccccc3)CCC[C@@H]2C1 68564704 WKUBPYDMKORRSH-IERDGZPVSA-N 325.452 4.336 30 40 EIEB C=CCN(CC=C)C(=O)N[C@@H](C)c1ccc(OC(F)(F)F)cc1 79157793 JQCLDNAFBLAUQM-LBPRGKRZSA-N 328.334 4.030 30 40 EIEB C=CCn1/c(=N/C(=O)c2ccc(SC)cc2)sc2ccccc21 101041571 JDCDEKADZQVDLS-HNENSFHCSA-N 340.473 4.352 30 40 EIEB CCCO[C@@]1(C(=O)Nc2ccc(OCC)cc2C#N)CCC[C@H](C)C1 225855027 RLJBZQIURGXKEV-YWZLYKJASA-N 344.455 4.271 30 40 EIEB C=CCc1cc(/C=C\c2onc(C)c2[N+](=O)[O-])cc(OCC)c1OC 408543607 PHBBNEMYKNFGFI-HJWRWDBZSA-N 344.367 4.197 30 40 EIEB CCc1ccccc1N/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1 409057144 IVCRPXUDPSCHEQ-ZHACJKMWSA-N 341.407 4.083 30 40 EIEB COc1ccc(-c2nc(N/N=C(\C)C(F)(F)F)sc2C)cc1 712133 AXWLYPUTIFJAFF-DJKKODMXSA-N 329.347 4.477 30 40 EIEB N#CCSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1 2626041 QHOVZEQSXANBGM-UHFFFAOYSA-N 326.812 4.203 30 40 EIEB COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)c(OC)c1OC 7718140 MTYSDDDOILCRMU-UXBLZVDNSA-N 332.783 4.262 30 40 EIEB C=CCOc1cccc(NC(=O)COc2ccc3ccccc3c2)c1 8904926 GRLFKBSXODNDMP-UHFFFAOYSA-N 333.387 4.422 30 40 EIEB CCc1ccc(/C=C2\Oc3cc(OC(=O)C(C)C)ccc3C2=O)cc1 13653853 JNXGCNILTLBNTK-ODLFYWEKSA-N 336.387 4.427 30 40 EIEB Cc1nc2cc(/N=C/c3ccc(Br)cc3)ccc2n1C 18066676 QKNCZCOVFGWMCT-VCHYOVAHSA-N 328.213 4.395 30 40 EIEB C[C@H]1CCCN(C(=O)Nc2cccc(Oc3ccc(C#N)cn3)c2)C1 78616878 GSINUIJLTIXRFJ-AWEZNQCLSA-N 336.395 4.009 30 40 EIEB CC(C)(C)c1ccc(O)c(/C=N/c2ccc(N3CCOCC3)cc2)c1 101662927 BGESPFDKOYUKKW-PXLXIMEGSA-N 338.451 4.277 30 40 EIEB 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 118918086 MXNIOJVTFHRXCI-HNHKBNTMSA-N 344.495 4.182 30 40 EIEB C[C@H](NCc1ccc(C#N)cc1)c1ccc(C(F)(F)F)nc1Cl 585086140 MBHUABYAVQDSMN-JTQLQIEISA-N 339.748 4.476 30 40 EIEB CC(=O)Nc1sc(N/N=C/c2cccs2)nc1-c1cccs1 4318518 NMTQRCOHOLVLAU-OVCLIPMQSA-N 348.478 4.338 30 40 EIEB COc1ccc(C)cc1NC(=O)[C@@H](C)O/N=C/c1ccc(Cl)cc1 15370213 ULHWVDUHWQYKGX-AYPRBGQRSA-N 346.814 4.035 30 40 EIEB Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nn1C(C)C 49342713 ALIBJSMYTFFXNR-LLVKDONJSA-N 342.468 4.083 30 40 EIEB C=C(Cl)CN(C(=O)Cc1c(C)noc1C)[C@H]1CCc2ccccc21 69570698 ZPRVAWMRTDSKHE-SFHVURJKSA-N 344.842 4.103 30 40 EIEB CCOC(=O)c1csc([C@@H](C#N)C(=O)[C@@H](C)CC2CCCCC2)n1 75612628 RIMPKILRMCTJGM-JSGCOSHPSA-N 348.468 4.103 30 40 EIEB C[C@@H]1CCC[C@@H](C)N1CC#CC(O)(c1ccccc1)c1ccccc1 96194473 KPKZOZWJISONAI-WOJBJXKFSA-N 333.475 4.189 30 40 EIEB O=C1/C(=C\c2ccc(F)c(Br)c2)COc2ccccc21 96767445 OLXSWTNUZYKYDB-XFFZJAGNSA-N 333.156 4.247 30 40 EIEB C=CCSc1ccccc1C(=O)Nc1cccc([N+](=O)[O-])c1C 219806501 YWDFTHUEUQBVBC-UHFFFAOYSA-N 328.393 4.434 30 40 EIEB Cc1ncc(N=C(O)Cn2c3ccccc3c(=O)c3ccccc32)s1 330032094 IEIXHLLWUGERQK-UHFFFAOYSA-N 349.415 4.208 30 40 EIEB O=C(Nc1ccccc1)c1ccccc1/N=C/c1ccc2c(c1)OCO2 358006 RAHUHZHZIJECLH-LPYMAVHISA-N 344.370 4.418 30 40 EIEB N#Cc1nc(-c2cccc3ccccc23)oc1NCCN1CCCCC1 540330 UDFMBOSEYOKVOA-UHFFFAOYSA-N 346.434 4.264 30 40 EIEB aggregator CCCCCCCSc1cc(OC)c(CC(=O)O)cc1OC 2193137 QXQMUUNFIZAIFH-UHFFFAOYSA-N 326.458 4.393 30 40 EIEB N#Cc1ccc(OCC(=O)Nc2ccccc2-c2ccccc2)cc1 3221362 XPTMUZXUNGEESQ-UHFFFAOYSA-N 328.371 4.243 30 40 EIEB C=CCSc1nnc(NC(=O)Cc2coc3cc(C)ccc23)s1 6809936 VAIUTUCTTBFQID-UHFFFAOYSA-N 345.449 4.052 30 40 EIEB COCc1cc(C)nc(N/N=C\c2cccc(Cl)c2Cl)c1C#N 31842159 WCWGXXRMVAZHOH-ZBKNUEDVSA-N 349.221 4.161 30 40 EIEB CCCCCCCCCCCCS(=O)(=O)/N=c1/cccc[nH]1 59267738 YAGRWFCYOPBVRI-UHFFFAOYSA-N 326.506 4.166 30 40 EIEB CC(C)(C)CN(CCC#N)Cc1nnc(-c2ccccc2Cl)o1 69699729 RHNIPJMLVVLBTG-UHFFFAOYSA-N 332.835 4.152 30 40 EIEB N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1N1CCc2ccccc2C1 96346561 ZTYGTXDCIQUHKX-RTBURBONSA-N 341.414 4.380 30 40 EIEB Cc1ccc(S(=O)(=O)[C@H]2CC/C=C/CC/C=C/CC/C2=N/O)cc1 100948625 LZPCWHPNKSUAAF-IHMVHTQQSA-N 347.480 4.434 30 40 EIEB C/C(=C\C(=O)/C=C(/CC1=CCCCC1)N1CCCC1)N1CCCC1 104225034 YQHYGQHYGKKGSK-ZLKJTOSDSA-N 328.500 4.425 30 40 EIEB C[C@H](Oc1ccc(Cl)cc1Cl)c1ccnc2c(C#N)cnn12 3016192 YFEZKZXZKXOOQB-VIFPVBQESA-N 333.178 4.048 30 40 EIEB C#CCOc1ccc(CNc2ccc(Br)cc2)cc1OC 4419070 WXKVKRRUMZWIPT-UHFFFAOYSA-N 346.224 4.082 30 40 EIEB N#CCCN(C(=O)CSc1ccc2ccccc2n1)c1ccccc1 5627363 KMYAPFQKAFROTQ-UHFFFAOYSA-N 347.443 4.274 30 40 EIEB COc1cc(/C=C/C(=O)c2cccnc2)cc(Cl)c1OC(C)C 7739845 PBTKURNMWHJMMG-VOTSOKGWSA-N 331.799 4.427 30 40 EIEB CC(=O)Nc1ccc(/C=N\N=C2c3ccccc3-c3ccccc32)cc1 16921014 URYXCFONWNNSDU-UCQKPKSFSA-N 339.398 4.497 30 40 EIEB COc1ccc(OC)c(C(=O)/C=C/Nc2cccc(Cl)c2C)c1 51318582 HMFNAWVXAIPOLN-MDZDMXLPSA-N 331.799 4.474 30 40 EIEB C[C@@H](C#N)CSc1ccccc1NC(=O)c1cccc(N(C)C)c1 69670070 RPWWVAVZFQXOKH-AWEZNQCLSA-N 339.464 4.257 30 40 EIEB N#C[C@@H](C(=O)c1ccc(Br)o1)c1ccc2ccccc2n1 89873142 WUUDVTLJDIRALR-LLVKDONJSA-N 341.164 4.080 30 40 EIEB COc1ccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1C 408864657 YAZYJQYJALUJHM-YBEGLDIGSA-N 342.395 4.034 30 40 EIEB C/C(=N/N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1 20190468 RXUJMBIGYUEQJD-JCMHNJIXSA-N 345.849 4.021 30 40 EIEB CN/C(=N/c1ccc(Br)cc1Cl)c1cccs1 25573342 WXXOPPOFKAWXOW-UHFFFAOYSA-N 329.650 4.462 30 40 EIEB O=C(O/N=C1\c2ccccc2-c2ccc([N+](=O)[O-])cc21)c1ccccc1 59520261 IBSUDXZOVSIFNY-XUTLUUPISA-N 344.326 4.185 30 40 EIEB Cc1nc(Cc2ccccc2)sc1C(=O)Nc1cccc(C#N)c1 73898844 MDMJGFYPRKECQG-UHFFFAOYSA-N 333.416 4.166 30 40 EIEB C=CCSC1=N/C(=C\c2ccccc2)C(=O)N1c1ccc(F)cc1 96506620 QLPGBISMBXZHFZ-LGMDPLHJSA-N 338.407 4.489 30 40 EIEB Clc1ccc(/C=N/n2cnnc2SCc2ccccc2)cc1 147600 FYVGSXHXXQFOGO-VXLYETTFSA-N 328.828 4.106 30 40 EIEB Cc1nn(-c2ccc(F)cc2)c2c1cc(C#N)c1nc3ccccc3n12 4013738 HSPWJGKNKKDNIP-UHFFFAOYSA-N 341.349 4.146 30 40 EIEB COc1ccc(/C=N/Nc2cc(C)c3cccc(C)c3n2)c(OC)c1 5006911 BXRPCZKZLNORTG-CIAFOILYSA-N 335.407 4.315 30 40 EIEB N#CC1(NC(=O)CNc2cc(Cl)ccc2Cl)CCCCCC1 40050350 LAMPVZOXVRSXES-UHFFFAOYSA-N 340.254 4.138 30 40 EIEB C=C(Cl)CSc1nnc(N2CCCCC2)n1-c1ccccc1 57866238 YYQWCFSFQROLEE-UHFFFAOYSA-N 334.876 4.102 30 40 EIEB C=C(C)CN1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1 58368555 OGHFFIXQVWJRKQ-IBGZPJMESA-N 329.465 4.289 30 40 EIEB O/N=C\c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 100250179 IUVVHAPWTZVFRB-IUXPMGMMSA-N 340.604 4.490 30 40 EIEB Cc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c(C)n1C 408779582 YXTNRUIEPOFAEY-DHDCSXOGSA-N 345.855 4.187 30 40 EIEB Oc1ccccc1OCCC(F)(F)C(F)(F)C(F)(F)C(F)F 1083810989 JEKAPEZEVZXNHE-UHFFFAOYSA-N 338.194 4.332 30 40 EIEB CC[C@@H](Sc1nc2ccccc2o1)C(=O)Nc1ccccc1C#N 76510 PISBOQDQIZCBJB-MRXNPFEDSA-N 337.404 4.209 30 40 EIEB COc1ccc(/C=C/C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 141561 WAJHSQFXEXVMCX-DHZHZOJOSA-N 338.432 4.159 30 40 EIEB N#CCCCSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 3385844 OYTTYWNPAZDHOG-UHFFFAOYSA-N 338.411 4.469 30 40 EIEB C=CCSc1nnc(-c2sc(-c3ccccc3)nc2C)n1C 3469870 PRMSONUFOPCKSA-UHFFFAOYSA-N 328.466 4.192 30 40 EIEB N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1N1CCCCC1 8654579 BCTIUMIDGXSDDO-UHFFFAOYSA-N 349.390 4.376 30 40 EIEB C#Cc1cccc(N[C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)c1 12537214 GLDCCDMRWMWTTQ-KRWDZBQOSA-N 347.462 4.097 30 40 EIEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3ccc4c(c3)OCO4)o2)cc1 15224778 REDRKMOEGZLIEK-VXLYETTFSA-N 336.303 4.334 30 40 EIEB O=[N+]([O-])c1cccc(-c2csc(N/N=C\c3ccc(F)cc3)n2)c1 31854342 JBBNYALNXCQGST-NVMNQCDNSA-N 342.355 4.303 30 40 EIEB CC[C@H](C(=O)NCC#Cc1cccc(C(F)(F)F)c1)c1ccccc1 32904670 OUJHAKIEUGJHBL-SFHVURJKSA-N 345.364 4.367 30 40 EIEB C=CCc1cc(/C=N\Cc2ccc(OC)cc2)cc(OCC)c1O 408854182 ZFSNEGKGCISQAW-STZFKDTASA-N 325.408 4.147 30 40 EIEB Cc1cc(C(=O)O)ccc1/N=C/c1cccn1-c1ccc(N(C)C)cc1 408949281 ALEBYIFXRHPRKE-HYARGMPZSA-N 347.418 4.301 30 40 EIEB C#CCOc1ccc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)cc1 409091931 VVRPDOMUKPOXCX-YBEGLDIGSA-N 343.304 4.210 30 40 EIEB Fc1ccc(NC(=S)N/N=C\c2c(Cl)cccc2Cl)cc1 4887620 WBDOUSKIVQKCMP-LSCVHKIXSA-N 342.226 4.453 30 40 EIEB Cc1ccc(C(=O)c2c(/N=C/N(C)C)sc3c2CCCC3)cc1 6847859 ACXRJAZWXQUQKZ-UDWIEESQSA-N 326.465 4.388 30 40 EIEB C=CCOc1cccc(NC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)c1 8041352 YOBJCHQXRAVNHT-MRXNPFEDSA-N 325.408 4.274 30 40 EIEB Cc1ccc(-c2csc([C@H](C#N)C(=O)[C@H](C)OCC3CC3)n2)cc1 58308479 ZXQZONVTTKEMSO-XJKSGUPXSA-N 340.448 4.110 30 40 EIEB CC(C)N(C(=O)c1csc(-c2ccco2)n1)c1cccc(C#N)c1 69702607 RKEALRQLPSROKX-UHFFFAOYSA-N 337.404 4.330 30 40 EIEB CC(C)c1csc([C@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n1 72297226 YYTAAEXXIONIJC-INIZCTEOSA-N 339.464 4.158 30 40 EIEB CC1(C)C/C(=N/O)c2cc(-c3ccc(Br)cc3)nnc2C1 100098411 CRMVHQRGFBTZLL-HKWRFOASSA-N 346.228 4.057 30 40 EIEB C=C(C)COc1cccc(C(=O)NCCCc2cccc(OC)c2)c1 219786583 YMJCBQBLQNZSAI-UHFFFAOYSA-N 339.435 4.013 30 40 EIEB CCOC(=O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21 408618735 FGXFYCRFYVWJDQ-OUKQBFOZSA-N 333.387 4.101 30 40 EIEB Cc1ccsc1/C=N/n1cnnc1SCc1ccc(Cl)cc1 1917950 OPGFLTVAGIGEDQ-QGMBQPNBSA-N 348.884 4.476 30 40 EIEB N#Cc1ccc(-c2ccc(OCCCCCCC(=O)NO)cc2)cc1 3821385 DWIYBCKFYUQVLU-UHFFFAOYSA-N 338.407 4.060 30 40 EIEB COCc1cc(C)nc2sc(N)c(/N=C/c3ccc(OC)cc3)c12 4624153 PAKNZEFRQMWSPC-AWQFTUOYSA-N 341.436 4.093 30 40 EIEB C/C(=N\Nc1ncnc2sc3c(c12)CCCC3)c1ccc(O)cc1 5245073 DVKGHSXTAIJQSD-SRZZPIQSSA-N 338.436 4.112 30 40 EIEB Cc1ccc(C)c2c1C(=O)c1ccccc1[C@]2(O)C#Cc1ccccc1 5707173 NXJUMMSNOZIXQH-XMMPIXPASA-N 338.406 4.135 30 40 EIEB C#CCn1cc(/C=N/Nc2nc3ccccc3s2)c2ccccc21 6312118 YWETVUODALOBQU-UDWIEESQSA-N 330.416 4.330 30 40 EIEB N#Cc1ccc(Cl)cc1NC(=O)CSc1ccc2c(c1)CCC2 6881854 RSOQYOMODJBQCQ-UHFFFAOYSA-N 342.851 4.431 30 40 EIEB O=C(/C=C/c1cccnc1)c1cc2cc(Br)ccc2o1 7586732 LVMNCAABYNXROE-HWKANZROSA-N 328.165 4.486 30 40 EIEB N#Cc1cccc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)c1 12647965 FPLWUJVPXHPEFY-CHHVJCJISA-N 343.169 4.210 30 40 EIEB CC1=CC(=O)O[C@@H](/C=C(\C)CCC[C@H](C)C2=CC(=O)C(C)(C)O2)C1 15193875 AVYLUTSPDMUJIF-KYDQQWHWSA-N 332.440 4.263 30 40 EIEB biogenic Cc1ccc(/N=C2\C(=O)Nc3ccc(C)c(Br)c32)cc1 18063057 OTGZNHVSRDVCDH-UHFFFAOYSA-N 329.197 4.139 30 40 EIEB Cc1ccc(N(CCC#N)C(=O)CN2CCCc3ccccc32)cc1C 45593935 GICLMPBEMXVONG-UHFFFAOYSA-N 347.462 4.003 30 40 EIEB CCCCOc1ccc(C(=O)/C=C/Nc2ccc3c(c2)OCO3)cc1 51318531 PWCWVGHZXNKNAY-ZHACJKMWSA-N 339.391 4.403 30 40 EIEB CC(C)(C)OC(=O)NCC#Cc1cc(C(F)(F)F)ccc1Cl 91690039 RYALGFQMJTYYJD-UHFFFAOYSA-N 333.737 4.235 30 40 EIEB CC(C)(C#N)c1ccccc1CSc1ccc(S(C)(=O)=O)cc1 96480743 BKXKUSBRZGQKJR-UHFFFAOYSA-N 345.489 4.184 30 40 EIEB CNc1ccc(/C=C2/CSc3ccc(F)cc3C2=O)cc1[N+](=O)[O-] 96765599 ZFHIFUGWUMWMAY-WDZFZDKYSA-N 344.367 4.148 30 40 EIEB O=C1/C(=C\c2ccccc2)CC/C1=C1\SCC(=O)N1c1ccccc1 105868014 CISVIVPFMWAXOI-GCPOYAJDSA-N 347.439 4.425 30 40 EIEB CCc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(F)cc2)S1 5376983 RKXYGTZHHAKHHK-WJDWOHSUSA-N 326.396 4.280 30 40 EIEB CC(=O)CSc1nc(N[C@@H](C)c2ccccc2)cc(C)c1C#N 20459382 WNMVQBOPNOBYCQ-AWEZNQCLSA-N 325.437 4.116 30 40 EIEB Cc1ccccc1CO/N=C(/N)c1ccc(Oc2ccccc2)nc1 58407243 GEFLYOIQFFDXJM-UHFFFAOYSA-N 333.391 4.019 30 40 EIEB CCOC(=O)c1c(/N=C/c2ccc([N+](=O)[O-])o2)sc2c1CCCC2 103765489 WXGFLLJDVCHWOZ-RQZCQDPDSA-N 348.380 4.055 30 40 EIEB C=CCOC(=O)c1ccc(Cl)c(-c2cc3ccccc3oc2=O)c1 216936662 VMOQJFPXQDWDRM-UHFFFAOYSA-N 340.762 4.456 30 40 EIEB CO[C@@]1(C(=O)Nc2ccc(OCC(C)C)c(C#N)c2)CCC[C@@H](C)C1 225808871 SNBBISVJODJDBK-QRWLVFNGSA-N 344.455 4.127 30 40 EIEB N#Cc1cccc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1 289638080 CWFCYCQCVDJCEC-UHFFFAOYSA-N 335.382 4.218 30 40 EIEB O=C(O/N=C1\CCCc2oc3c(c21)CCCC3)c1ccc(F)cc1 211793 CUNGRDFTXVJLDL-RCCKNPSSSA-N 327.355 4.195 30 40 EIEB CC(=O)/C(=N/Nc1cccc(Cl)c1C)N1CCCc2ccccc21 6572037 PZCUMYOORWFHFF-QOCHGBHMSA-N 341.842 4.416 30 40 EIEB C=CCOc1ccc(NC(=O)[C@@H](C)Oc2ccc(C)cc2C)cc1 8041421 OZNNKPIRJIBTEE-MRXNPFEDSA-N 325.408 4.274 30 40 EIEB N#Cc1ccccc1CSc1nc(-c2ccccc2Cl)n[nH]1 9197985 XAZDFOAQORGZIV-UHFFFAOYSA-N 326.812 4.289 30 40 EIEB CCCCCOc1ccc(/C=N/Nc2oc(CC)nc2C#N)cc1 15226415 VTPCTQLNVYAQOS-DEDYPNTBSA-N 326.400 4.124 30 40 EIEB CC1=C(Cl)C(=O)C(Cl)=C(Cl)/C1=N/C(=O)c1ccc(C)cc1 26787156 WIWGGDWMQGRFMN-CPNJWEJPSA-N 342.609 4.361 30 40 EIEB Cc1cccc2c1OCC/C(=C\c1cc(Cl)c3c(c1)OCO3)C2=O 29217850 LUVRLQNZAWJKJH-NTUHNPAUSA-N 342.778 4.426 30 40 EIEB O=C(/C=C/c1ccccn1)Nc1cccc(C#Cc2cccs2)c1 60869106 XVIFWZNKNITNJJ-ZRDIBKRKSA-N 330.412 4.195 30 40 EIEB C=CCn1c(SCc2cn3ccsc3n2)nc2ccccc21 64308144 PDNRUMRECVAVNE-UHFFFAOYSA-N 326.450 4.224 30 40 EIEB C[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)[C@@H](C#N)c1ccccn1 96416155 JWXXCVRKQDLWSN-DOMZBBRYSA-N 332.325 4.155 30 40 EIEB COc1ccc(/N=C/c2ccc(N(CCC#N)CCC#N)cc2)cc1 96900346 ZBUQTHHDOXDXHP-XQNSMLJCSA-N 332.407 4.080 30 40 EIEB Cc1ccc(C(=O)[C@H](C#N)C(=O)[C@H]2CCC[C@H](C(F)(F)F)C2)s1 100871537 WNJJXXJIXNFSPQ-SDDRHHMPSA-N 343.370 4.317 30 40 EIEB F[C@H](C(F)(F)F)C(F)(F)OCC(F)(F)[C@@H](F)C(F)(F)F 103537927 GQQWJNYJEIXIED-PWNYCUMCSA-N 332.084 4.032 30 40 EIEB CCc1ccc(CC)c(/C(C)=N/NCc2ccc(OC)c(OC)c2)c1 216059198 QKNICWNMOMOMNV-HZHRSRAPSA-N 340.467 4.342 30 40 EIEB C#CCOC(=O)/C=C/c1ccc(OCc2ccccc2F)c(Cl)c1 216889131 DQJYWRWOBBPAFA-CSKARUKUSA-N 344.769 4.248 30 40 EIEB C=CCNC(=O)Nc1ccc2sc3nc4ccccc4nc3c2c1 409001036 ZYWSMZIFDAUTPV-UHFFFAOYSA-N 334.404 4.305 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2cccs2)C[C@H]1c1ccc(F)cc1 203588 OJSNWNBFTVZHNE-MAUKXSAKSA-N 344.407 4.207 30 40 EIEB Cc1sc(NC(=O)c2cccc(Br)c2)c(C#N)c1C 557857 CHBPITNNGOXRNS-UHFFFAOYSA-N 335.226 4.251 30 40 EIEB N#Cc1c(NC(=O)Cn2ccc3ccccc32)sc2c1CCCC2 581673 MRBBBNWVRCESOV-UHFFFAOYSA-N 335.432 4.092 30 40 EIEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Oc1ccc(-c2ccccc2)cc1 3443647 PALNXGRGHUVMGX-KKSFZXQISA-N 336.435 4.175 30 40 EIEB O=C(/C=C/c1ccccc1)c1ccc(I)cc1 5278449 CEPMBXDQWOVRER-IZZDOVSWSA-N 334.156 4.187 30 40 EIEB COc1ccccc1C(=O)/C=C/c1cccc(OC)c1OC(F)F 6646904 CFBWYJKNHUMJDV-ZHACJKMWSA-N 334.318 4.201 30 40 EIEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)OC/C=C/c1ccccc1 7672395 QDFQCKLSSVROKL-JXMROGBWSA-N 332.359 4.121 30 40 EIEB O=C(O)c1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1 7717798 BQHZMCMKLCBBRX-XCVCLJGOSA-N 331.165 4.043 30 40 EIEB CCOc1ccc(C/N=C/c2cc(Cl)ccc2O)cc1OCC 44835579 MLVQKEVKDDOUJM-UDWIEESQSA-N 333.815 4.462 30 40 EIEB Cc1oc(-c2cccs2)nc1C(=O)[C@H](C#N)c1nc2ccccc2o1 54736004 JGVRHVSQELURGY-NSHDSACASA-N 349.371 4.343 30 40 EIEB N#Cc1ccc(NC(=O)c2ccccc2Cl)c(Br)c1 65610986 JXXCOWZOMDAKNC-UHFFFAOYSA-N 335.588 4.226 30 40 EIEB C=C(C)COc1cccc(NC(=O)N(C)[C@H](C)c2cccnc2)c1 67318638 YYUSJNNBQDRXHL-OAHLLOKOSA-N 325.412 4.261 30 40 EIEB CC(C)(C)OC(=O)NCC#Cc1ccc(OCc2ccccc2)cc1 68593262 VHAFZILPUKCUOL-UHFFFAOYSA-N 337.419 4.142 30 40 EIEB N#Cc1ccc(COCC2CCN(C(=O)Nc3ccccc3)CC2)cc1 75156605 OQTURMVKWOTOMP-UHFFFAOYSA-N 349.434 4.019 30 40 EIEB C/C(=N\NS(=O)(=O)c1ccc(C(C)(C)C)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 101160191 QIEHSKBOHOBIFX-UMNSBPMUSA-N 348.512 4.075 30 40 EIEB COc1ccc(CNc2oc(-c3ccc(Cl)cc3)nc2C#N)cc1 3305691 GWMOZSFEMPMYJJ-UHFFFAOYSA-N 339.782 4.487 30 40 EIEB CCCCNC(=S)NN=C(Cc1ccccc1)Cc1ccccc1 6046545 XDIQLRMRGITIBN-UHFFFAOYSA-N 339.508 4.092 30 40 EIEB Cc1ccc(C(C)C)c(NC(=S)N/N=C\c2ccccc2O)c1 8617735 ULJDZNXHFHUQTO-ODLFYWEKSA-N 327.453 4.145 30 40 EIEB Cn1c(SCC#N)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 9944429 ZTALGWUAWHETBG-GFCCVEGCSA-N 346.525 4.310 30 40 EIEB CCCCc1nc(N2CCCCC2)c(C#N)c2c1COC(C)(C)C2 13511651 QOCUZNUFYLEWDT-UHFFFAOYSA-N 327.472 4.137 30 40 EIEB Cc1sc(-c2ccco2)nc1C(=O)Nc1ccc(C#N)c(Cl)c1 29279995 OMGLPGUFTDWSLY-UHFFFAOYSA-N 343.795 4.489 30 40 EIEB CC(C)c1ccc2c(c1)/C(=N/Nc1nc3ccccc3n1C)C(O)=N2 43990536 ANFJRDPICMATCD-UHFFFAOYSA-N 333.395 4.115 30 40 EIEB COc1ccc(-n2cccc2/C=N\c2ccc(C)c([N+](=O)[O-])c2)cc1 408950009 DBDAWIZGRBHVAR-MOSHPQCFSA-N 335.363 4.453 30 40 EIEB O=C(O)c1ccc(-n2cccc2/C=N\c2ccc(Cl)cc2O)cc1 409248100 FZVXIKFZBXLVDK-JAIQZWGSSA-N 340.766 4.285 30 40 EIEB CCn1c(SCc2ccc(C#N)cc2)nnc1-c1cccs1 525499 NJXJQFGWDYJOCB-UHFFFAOYSA-N 326.450 4.190 30 40 EIEB CN1C(=O)/C(=N\N(Cc2ccccc2)c2ccccc2)c2ccccc21 4154738 IRASPVCOWBUKRA-LNVKXUELSA-N 341.414 4.074 30 40 EIEB N#CCCCSc1nc2ccccc2nc1SCCCC#N 4717145 VLRYOLMAKKHCLD-UHFFFAOYSA-N 328.466 4.422 30 40 EIEB Nc1nnc(S[C@H]2CCCCCCCCCC/C2=N/O)s1 5612842 ZXYWGXMGANRIGH-SJWFJVLYSA-N 328.507 4.326 30 40 EIEB C[C@H](Sc1nc2ccccc2s1)C(=O)NC1(C#N)CCCCC1 5629332 JXBLCSJAPDBICB-LBPRGKRZSA-N 345.493 4.120 30 40 EIEB COc1ccc(/C=C/C(=O)c2ccc(OCC(C)C)cc2)cc1O 6952039 BANDOMHRWVRABQ-ONNFQVAWSA-N 326.392 4.332 30 40 EIEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N[C@H](C)c1ccc2ccccc2c1 12926546 KOAQSSKRLBZIDX-CVEARBPZSA-N 344.414 4.356 30 40 EIEB N#Cc1c(COC(=O)c2cccc(C(F)(F)F)c2)cn2ccccc12 14857952 BZRJDKORNYYBAR-UHFFFAOYSA-N 344.292 4.187 30 40 EIEB CCOc1ccc2cc(C(=O)[C@H](C#N)c3nc4ccccc4o3)[nH]c2c1 54736545 PSVYRMZTACVYGH-AWEZNQCLSA-N 345.358 4.198 30 40 EIEB CSc1ccccc1/N=C/c1ccc(OCC(=O)O)c(Cl)c1 59301845 BXEQQWILJNLQHZ-GIJQJNRQSA-N 335.812 4.276 30 40 EIEB O=C(/C=C/c1c[nH]nc1-c1ccccc1)c1cc2ccccc2oc1=O 71785151 POTFULFYHZDBQT-ZHACJKMWSA-N 342.354 4.079 30 40 EIEB C=CCSc1ccccc1C(=O)N(C)Cc1ccc(OC)cc1 219795321 GIGKHEVVGCBGHS-UHFFFAOYSA-N 327.449 4.246 30 40 EIEB CCCCCCCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] 3149121 HUGKAGZCRWZRJY-UHFFFAOYSA-N 342.461 4.014 30 40 EIEB COc1ccc(NC(=S)N/N=C(\C)c2cc3ccccc3o2)cc1 5119883 RZNCTENUOIMSLZ-UDWIEESQSA-N 339.420 4.152 30 40 EIEB N#Cc1ccc(OCC(=O)Nc2ccccc2NC2CCCCC2)cc1 8026293 NMMLUQQASDAFRH-UHFFFAOYSA-N 349.434 4.320 30 40 EIEB CC(=O)Oc1ccc2c(c1C)O/C(=C/c1cn(C)c3ccccc13)C2=O 9423257 YTEGPRSNCKJQQO-VXLYETTFSA-N 347.370 4.028 30 40 EIEB C=CCOc1ccc(NC(=O)[C@@H](C)Oc2cccc(C)c2C)cc1 44899683 XMXZEQGOANMMNG-MRXNPFEDSA-N 325.408 4.274 30 40 EIEB C[C@@H](Nc1ncc(C#N)cc1Cl)c1ccc(NC(=O)C2CC2)cc1 69421087 GKQRGGCHEHMIAZ-LLVKDONJSA-N 340.814 4.128 30 40 EIEB C[C@H](c1cccnc1)N(C)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 76070696 CHVAJDQULFUOPL-LLVKDONJSA-N 348.328 4.197 30 40 EIEB CCN(CC)c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 408931258 JELCESGZDTZXRM-OQKWZONESA-N 337.467 4.120 30 40 EIEB CC(C)c1ccc2nc(SCC(=O)NC(C)(C)C)c(C#N)cc2c1 4848970 RYENDVFGDJIVOQ-UHFFFAOYSA-N 341.480 4.237 30 40 EIEB Cc1cccc(NC(=O)[C@@H](C)Sc2nc(C)c(C)c(C)c2C#N)c1 5089269 YXBWPHHVNLJCIH-OAHLLOKOSA-N 339.464 4.306 30 40 EIEB CCc1ccc(/C=C2\S/C(=N\c3ccccc3F)NC2=O)cc1 5551594 QKAYTFVQQJADPZ-WJDWOHSUSA-N 326.396 4.280 30 40 EIEB C[C@H](C#N)CCCN(Cc1ccccc1)[C@@H]1C[C@@H](C)N(C)C[C@@H]1C 13509653 XKAPFDIMCVLRIR-CTAFRAEOSA-N 327.516 4.157 30 40 EIEB Cc1nc(-c2ccsc2)sc1C(=O)Nc1ccc(C#N)cc1 14159278 YSQGZYMKNANZGT-UHFFFAOYSA-N 325.418 4.304 30 40 EIEB C[C@@H](Oc1cccc(Cl)c1Cl)C(=O)[C@H](C#N)c1ccccn1 49458306 MZOULNMRDHBRFX-GHMZBOCLSA-N 335.190 4.032 30 40 EIEB N#Cc1ccccc1OCC(=O)Nc1ccc2c(c1)oc1ccccc12 58344218 JPHTWISDIZSZFK-UHFFFAOYSA-N 342.354 4.475 30 40 EIEB Cc1ccc(OCc2ccc(C(=O)Nc3ccccc3C#N)o2)cc1 5033080 HPYZQQPDKVWDNK-UHFFFAOYSA-N 332.359 4.291 30 40 EIEB Clc1ccc(COc2ccccc2/C=N/n2cnnc2)c(Cl)c1 5547852 CNJNRKHBUBDZSU-ODCIPOBUSA-N 347.205 4.046 30 40 EIEB CCCCn1c(SCCCC#N)nc2sc(C)c(C)c2c1=O 32910412 JCWMEJHOPDRUCE-UHFFFAOYSA-N 335.498 4.271 30 40 EIEB COc1ccc(-c2csc([C@H](C#N)C(=O)[C@@H]3CC=CCC3)n2)cc1 58305088 VYQDGBQCUAQOJP-GDBMZVCRSA-N 338.432 4.351 30 40 EIEB Cc1cc(OCc2cccc(C#N)c2)ccc1NC(=O)c1ccco1 69419461 WVURJGFSIDQHLU-UHFFFAOYSA-N 332.359 4.291 30 40 EIEB Cc1nc(C(C)(C)C)sc1C(=O)[C@H](C#N)c1nc2ccccc2o1 69632503 PXGJCMDJVCGXCN-NSHDSACASA-N 339.420 4.380 30 40 EIEB C[C@]12C/C(=C\O)C(=O)C[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 253529914 ICMWWNHDUZJFDW-LNOONWCWSA-N 332.484 4.401 30 40 EIEB CCOP(=O)(OCC)C(F)(F)[C@H](c1ccccc1)C(C#N)C#N 306145283 AHSKSVUDOHXPKU-CQSZACIVSA-N 342.282 4.292 30 40 EIEB Cc1cc(N2CCCC2)c(F)cc1/C=N/OCc1ccccc1C#N 408593538 AYUWOVWKRIERSZ-YDZHTSKRSA-N 337.398 4.157 30 40 EIEB CCCCOC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 5309357 FQWDYEWFGNWHDA-XDHOZWIPSA-N 342.351 4.008 30 40 EIEB COc1cccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)c1 5527413 IHBJNCMWZJKKAQ-UFFVCSGVSA-N 338.436 4.025 30 40 EIEB COc1ccc(C(=O)/C=C/Nc2cccc(SC)c2)cc1OC 44843587 LWWGZLNZPVOGBM-MDZDMXLPSA-N 329.421 4.234 30 40 EIEB C=CCOC(=O)/C=C/c1ccc(OCc2cccc(F)c2)c(OC)c1 216891837 IKXZPOMHWJZMIZ-CSKARUKUSA-N 342.366 4.156 30 40 EIEB CO[C@@]1(C(=O)Nc2ccc(OCC(C)C)cc2C#N)CCC[C@@H](C)C1 225809444 ZEHNRKZVKJLDKQ-QRWLVFNGSA-N 344.455 4.127 30 40 EIEB Cc1ccsc1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O 409164365 HMVBFOXGXTYJID-OVCLIPMQSA-N 340.429 4.165 30 40 EIEB C=CCn1c([C@@H]2CC(=O)N(c3ccc(CC)cc3)C2)nc2ccccc21 252027 CGXSCRJQZAGHDD-QGZVFWFLSA-N 345.446 4.305 30 40 EIEB N#Cc1c(C(F)(F)F)cc(-c2ccccc2)n(N=C2CCCC2)c1=O 5604472 ZNLQKXLVQSDROC-UHFFFAOYSA-N 345.324 4.184 30 40 EIEB COc1cc([N+](=O)[O-])cc(/C=N/c2ccccc2C(F)(F)F)c1O 6229689 JRWCNESCRSFVEA-UFWORHAWSA-N 340.257 4.078 30 40 EIEB N#Cc1ccsc1NC(=O)CCCSc1nc2ccccc2[nH]1 6607677 POAADNONQIMWFX-UHFFFAOYSA-N 342.449 4.007 30 40 EIEB N#Cc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1 7057196 WYYJYCZUJPIQBD-UHFFFAOYSA-N 334.400 4.026 30 40 EIEB C=CCOc1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1 8104568 FCWKAGNORSDEAK-CYBMUJFWSA-N 331.799 4.311 30 40 EIEB N#CCCn1cc(C(=O)COc2ccc(F)cc2F)c2ccccc21 12610063 GRBKEJGRANXYQD-UHFFFAOYSA-N 340.329 4.095 30 40 EIEB C=CCN(CC=C)Cc1c(O)ccc2c(=O)c(-c3ccccc3)coc12 19792787 MFDKWLHHASVLSA-UHFFFAOYSA-N 347.414 4.340 30 40 EIEB biogenic Cc1ccc(/C(=N/Cc2cccnc2)Nc2ccccc2C(=O)O)cc1 20799348 RQIAPPNJHMNFQS-UHFFFAOYSA-N 345.402 4.147 30 40 EIEB N#C[C@@H](C(=O)/C=C/c1cccc2cccnc12)c1nc2ccccc2[nH]1 48789706 VQTKXMDXZRDAGW-OFAQMXQXSA-N 338.370 4.001 30 40 EIEB CCOC(=O)c1ccccc1N/C=C/C(=O)c1ccc(OCC)cc1 51318812 YCBWCTGKVBKXBH-BUHFOSPRSA-N 339.391 4.071 30 40 EIEB CC/C(=C\C(=O)c1ccc(OC)cc1)Nc1ccc([N+](=O)[O-])cc1 59489063 NABKGLAFOMVMFD-WYMLVPIESA-N 326.352 4.192 30 40 EIEB C=CC[C@@H](NC(=O)Cc1ccc(C(F)(F)F)cc1)c1ccncc1 69738783 CXRTXYPPNQXZKQ-MRXNPFEDSA-N 334.341 4.077 30 40 EIEB COc1ccc2c(c1)CC/C(=C/c1c(C)nc3sc(C)cn13)C2=O 96930367 BEEOTCVAQAKTNS-ZROIWOOFSA-N 338.432 4.234 30 40 EIEB C=CCSc1nc2n(n1)[C@H](c1ccccc1)C1=C(O)CCCC1=N2 101324191 WVCHGJUNCLWDAD-MRXNPFEDSA-N 338.436 4.228 30 40 EIEB CC(=O)O[C@@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118929767 WPNUMSNCHRJGOV-RWRVNDKOSA-N 348.458 4.398 30 40 EIEB C#CCOC(=O)/C=C/c1cccc(OCc2ccc(F)cc2Cl)c1 216896270 RJQAKFGKZFAXLZ-RMKNXTFCSA-N 344.769 4.248 30 40 EIEB Cc1ccc(N2CCC(c3nc4ccccc4s3)CC2)nc1C#N 302729267 UOYCVTFRZIVAOG-UHFFFAOYSA-N 334.448 4.255 30 40 EIEB CC(C)Oc1cccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1 409039387 QSQDLKQNAWVDIN-QPSGOUHRSA-N 346.246 4.188 30 40 EIEB N#CC1(CC(=O)NCC#Cc2ccc(C(F)(F)F)cc2)CCCCC1 597336597 FQHUMEALWHSFPX-UHFFFAOYSA-N 348.368 4.037 30 40 EIEB CC(=O)Nc1cccc(/N=C/c2cc(Br)cc(C)c2O)c1 259732 UNLHGTOIBLXZJR-GIJQJNRQSA-N 347.212 4.172 30 40 EIEB CCN(c1ccccc1)c1nc(C#N)nc(N(CC)c2ccccc2)n1 1424580 BKABKOFLTNTFIF-UHFFFAOYSA-N 344.422 4.059 30 40 EIEB N#Cc1ccccc1COC(=O)C(c1ccccc1)c1ccccc1 6942158 QXEBDXOPQGYPFG-UHFFFAOYSA-N 327.383 4.434 30 40 EIEB Cc1ccc(SCC(=O)N(CCC#N)c2ccc(F)cc2)cc1C 23642432 JSFIPPOFBGWCCH-UHFFFAOYSA-N 342.439 4.482 30 40 EIEB COc1ccc(CCC2CCN(Cc3ccc(C#N)cc3)CC2)cc1 58458489 NTIFEQSTAJGDLL-UHFFFAOYSA-N 334.463 4.412 30 40 EIEB C=CC[C@@H](NC(=O)c1oc2ccccc2c1COC)c1ccncc1 69845328 DKACNEIJMYIWTI-QGZVFWFLSA-N 336.391 4.021 30 40 EIEB Cc1onc(-c2c(Cl)cccc2Cl)c1C(=S)/N=C/N(C)C 100256449 IIKTWUWORHTRKZ-REZTVBANSA-N 342.251 4.222 30 40 EIEB C=CCOc1ccc(NC(=S)N[C@@H](C)COc2ccccc2)cc1 225783962 AORIFLWIKYYSCE-HNNXBMFYSA-N 342.464 4.005 30 40 EIEB Cc1ccsc1/C=N\n1c(S)nnc1-c1ccc(Cl)cc1 1249246 OXQCAOMVOUUCSL-PXNMLYILSA-N 334.857 4.139 30 40 EIEB COc1ccc(C(=O)/C=C/c2cc(Cl)c(O)c(OC)c2)cc1F 7336148 ARFKAMRUTWKRDH-HWKANZROSA-N 336.746 4.098 30 40 EIEB C=C(C)CN(CC)Cn1nc(-c2ccc(C)cc2)c2ccccc2c1=O 29502345 DBJPDUQIUCJFPB-UHFFFAOYSA-N 347.462 4.227 30 40 EIEB Cc1nn(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)c1C#N 36784366 ORJSMTGLMFINCG-UHFFFAOYSA-N 345.431 4.221 30 40 EIEB C[C@H](NC(=O)CSc1ccc(C#N)cc1Cl)c1ccccc1 84656550 JAUKRKSNLCFTDI-LBPRGKRZSA-N 330.840 4.181 30 40 EIEB Cc1ccc(C(=O)/C=C2/Nc3cc(Cl)ccc3OC2=O)c(C)c1 101356169 NQFBSEFHVKLEKA-OQLLNIDSSA-N 327.767 4.055 30 40 EIEB Cc1nc(-c2ccccc2Br)sc1[C@@H](C)NCC#N 252484608 GALSQARMTMPRJK-SECBINFHSA-N 336.258 4.055 30 40 EIEB C=CCOc1ccc(/C=C2\SC(=O)N(CCCC)C2=O)cc1OC 409051151 AURUWIQHJFQXRJ-VBKFSLOCSA-N 347.436 4.096 30 40 EIEB C=CCOc1ccc(/C=C2\SC(=O)N(C(C)C)C2=O)cc1Cl 409062140 OIZYHBVPYGXRNT-ZROIWOOFSA-N 337.828 4.350 30 40 EIEB CCOC(=O)c1cccc(/N=C\c2cc(C)n(-c3ccccn3)c2C)c1 409241521 YBRLCOOQJUXZJB-UCQKPKSFSA-N 347.418 4.416 30 40 EIEB CCSC(=O)N1C=Cc2ccccc2[C@@]1(C#N)C(=S)SC 977111 ODKBYEFFLASHLI-HNNXBMFYSA-N 334.491 4.255 30 40 EIEB COc1cccc(C(=O)Nc2sc3c(c2C#N)C[C@@H](C)CC3)c1 4070055 RSDRKKGTSWSWSD-NSHDSACASA-N 326.421 4.005 30 40 EIEB COc1ccc(-c2nc(N/N=C/c3ccco3)c3ccccc3n2)cc1 4811551 FOFGZPBONDHQCM-FYJGNVAPSA-N 344.374 4.344 30 40 EIEB COc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)c(OC)c1 6320060 YFRIJJIEUXALDF-SRZZPIQSSA-N 341.798 4.351 30 40 EIEB COc1cccc(/C=C/C(=O)c2ccc(OC(F)F)c(OC)c2)c1 16385098 YLZNZXUZGNSADN-SOFGYWHQSA-N 334.318 4.201 30 40 EIEB O=C1N/C(=N/c2ccc3ccccc3c2)S/C1=C/c1cccnc1 35648058 LFSLWUSJQFKPLZ-LICLKQGHSA-N 331.400 4.126 30 40 EIEB C/C(=N\Nc1nc(-c2ccccc2)c2ccccc2n1)c1ccc[nH]1 46085371 IWBUBUUAZSNAIQ-ZVHZXABRSA-N 327.391 4.461 30 40 EIEB CCCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2c(C)cc(C)cc21 101061483 PYZNKXVCFGQTRE-XDOYNYLZSA-N 349.459 4.342 30 40 EIEB C=CCN(c1cccc(C)c1C)S(=O)(=O)c1ccc(Cl)cc1 224707085 YVWWSJNSNKYMRZ-UHFFFAOYSA-N 335.856 4.338 30 40 EIEB CCOC1(C(=O)Nc2ccc(OC(C)C)cc2C#N)CCCCCC1 225830798 IMIVBCRNJGKSII-UHFFFAOYSA-N 344.455 4.413 30 40 EIEB 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 253617473 OIDVIXDTUUEECQ-GBVSWGERSA-N 328.496 4.353 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(-c3ccc(F)cc3)o2)cc1 408911488 NNHARNICQQLYEZ-ODLFYWEKSA-N 325.299 4.440 30 40 EIEB CCCCCC[C@@H]1C[C@@H]2O[C@@H]2CCCCC[C@H](CC(=O)OC)O1 1857523303 SQCLJUQRJXQTAE-TVFCKZIOSA-N 326.477 4.395 30 40 EIEB N#CCCCCCCC(=O)c1ccc(I)cc1 2392826 BWBAVCUYDQLOGZ-UHFFFAOYSA-N 341.192 4.338 30 40 EIEB O=[N+]([O-])c1cccc(-c2ccc(/C=N/Nc3nc4ccccc4[nH]3)o2)c1 4149720 VIXZVMOUWRERLG-YBFXNURJSA-N 347.334 4.177 30 40 EIEB N#Cc1ccccc1NC(=O)COc1ccccc1-c1ccccc1 15311866 XSFNYPDOEGPYBV-UHFFFAOYSA-N 328.371 4.243 30 40 EIEB C#CC(CC)(CC)NC(=O)c1cc(C(C)C)nc2c1cnn2C(C)C 24991464 CCWPLJOOMPPCJW-UHFFFAOYSA-N 340.471 4.057 30 40 EIEB O/C(CN(Cc1cccs1)C[C@H]1CCCO1)=N\c1cccc(F)c1 82098451 ACYBWLXXOQTKIY-MRXNPFEDSA-N 348.443 4.156 30 40 EIEB CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@H]2C(=O)C(F)(F)C(F)(F)C(F)(F)F 100072067 PEWOESYEGLBLNR-HFJPGXAFSA-N 348.258 4.030 30 40 EIEB Fc1ccc(/C=N/Nc2nc(C3CC3)cc(C(F)(F)F)n2)s1 225390559 USKZCRUFGHHQRD-NGYBGAFCSA-N 330.310 4.019 30 40 EIEB COc1ccc(-n2cccc2/C=N\c2cc(C(=O)O)ccc2C)cc1 408850859 SJQLVPXPGQSUEE-BKUYFWCQSA-N 334.375 4.243 30 40 EIEB COc1ccc(C(=O)/C=C/Nc2cccc(Br)c2)cc1 5687659 ZXPHLGLKTLNIBS-MDZDMXLPSA-N 332.197 4.266 30 40 EIEB CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1cccc2ccccc12 12413042 UJTJPEDJWDNDPC-QOCHGBHMSA-N 328.375 4.030 30 40 EIEB CSc1ccc(/C=C/C(=O)c2ccc(O[C@@H](C)C(=O)O)cc2)cc1 13361792 YWACBFOKTMQTMZ-YFTXEMMHSA-N 342.416 4.157 30 40 EIEB CCCC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(Cl)cc1 16923577 MTRZNTTXCPDXFS-HEHNFIMWSA-N 340.814 4.311 30 40 EIEB N#C[C@H](C(=O)c1cnc(-c2ccccc2Cl)s1)c1ccccn1 51898269 LSTYYNHDKBQGTD-LBPRGKRZSA-N 339.807 4.349 30 40 EIEB C[C@H](CC#N)N(C)C(=O)Nc1ccc2nc(Cc3ccccc3)oc2c1 89894459 LVSQBCRQNCRUFK-CQSZACIVSA-N 348.406 4.184 30 40 EIEB C=CCNC(=O)c1ccc(OC)c(COc2cccc3ccccc23)c1 224298389 XNXXHTGOMBAQMX-UHFFFAOYSA-N 347.414 4.343 30 40 EIEB C=CCN(c1cccc(Cl)c1C)S(=O)(=O)c1cccs1 225131521 JJBLHJFZROMXPH-UHFFFAOYSA-N 327.858 4.091 30 40 EIEB COc1ccc(C(=O)/C=C/c2ccc3c(c2)OCC(C)(C)CO3)cc1 225371337 GVQSCBCMLXWWGB-ONNFQVAWSA-N 338.403 4.389 30 40 EIEB CCOc1c(OC)cc(C#N)cc1C(=O)Nc1cccc2ccccc12 408583237 STVQIORLXOIGRT-UHFFFAOYSA-N 346.386 4.371 30 40 EIEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OC 484286 VZRDGPVYEYNRPO-UHFFFAOYSA-N 342.778 4.210 30 40 EIEB Cc1cc(SCC(=O)Nc2ccccc2C#N)nc2c(C)cccc12 3534224 VBEXDJMRSXPSHJ-UHFFFAOYSA-N 347.443 4.454 30 40 EIEB Cc1cc(Br)ccc1/N=C/c1cc([N+](=O)[O-])ccc1O 5016875 RVZKKSPTPFTSIG-LZYBPNLTSA-N 335.157 4.122 30 40 EIEB Cc1ccc(/N=C\c2ccc(-c3ccc(S(=O)(=O)O)cc3)o2)cc1 6029602 DPMUIXIOXJTWOH-UNOMPAQXSA-N 341.388 4.252 30 40 EIEB CCn1c(C)c(/C=N/Nc2nc3ccccc3n2C)c2ccccc21 7343395 JSXPEMCFRKLBIN-FYJGNVAPSA-N 331.423 4.302 30 40 EIEB N#Cc1ccsc1NC(=O)c1cc(Br)ccc1Cl 14626664 QVASDDLNYKXTHS-UHFFFAOYSA-N 341.617 4.288 30 40 EIEB O=C1N/C(=N/c2ccc3ccccc3c2)S/C1=C/c1ccc(O)cc1 35644319 DVZPKKOUCLSVSB-WOJGMQOQSA-N 346.411 4.437 30 40 EIEB C=C[C@@H]1OC[C@@]2(COC(=O)NC3CCCCC3)[C@@H](C)C=C(C)[C@H]1[C@H]2C 100741553 AETPGHAWXAGDBJ-IQFIKXPYSA-N 347.499 4.465 30 40 EIEB biogenic COC(=O)c1ccc(Cl)c(/N=C/c2ccc(N3CCCC3)cc2)c1 197659207 YZUMRFYHWJQKEM-FYJGNVAPSA-N 342.826 4.477 30 40 EIEB C[C@H](Oc1ccc(/C=N\c2ccccc2Br)cc1)C(=O)O 408848165 QJFCJNVVBMFZOE-TZQXVGBESA-N 348.196 4.052 30 40 EIEB CCOc1cc2c(cc1/C=N\c1ccc(Cl)c([N+](=O)[O-])c1)OCO2 409096749 LCAZEMSOISXPFN-LSCVHKIXSA-N 348.742 4.126 30 40 EIEB Cc1csc([C@@H](C#N)C(=O)COc2ccc(Cl)cc2Cl)n1 3212222 VFBOWENZDWIXBO-JTQLQIEISA-N 341.219 4.014 30 40 EIEB CCCCOc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1OCC 3432525 NOAFCKILRMKDCA-UHFFFAOYSA-N 338.407 4.388 30 40 EIEB CC/N=C1\S/C(=C\c2ccc(Cl)cc2Cl)C(=O)N1CC 5552166 GUEJHTWVXQKXLG-FGAWCECUSA-N 329.252 4.306 30 40 EIEB CCCCN(C)c1nc(-c2ccco2)c2c(c1C#N)CC(C)(C)OC2 20461326 CEWROLPLHGNJSD-UHFFFAOYSA-N 339.439 4.301 30 40 EIEB N#Cc1ccc(SCCC(=O)OCc2nc(C3CC3)cs2)cc1 91136944 NJDVBIMEBDTIQI-UHFFFAOYSA-N 344.461 4.118 30 40 EIEB N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1NCCOc1ccccc1 96346335 LBEOIXFUNZCBPM-ROUUACIJSA-N 345.402 4.308 30 40 EIEB CCOC(=O)[C@@H]1S/C(=N/c2ccc(Cl)cc2Cl)N=C1C 104284556 FXAIPGPXKTYENW-MUOMHZFWSA-N 331.224 4.120 30 40 EIEB COC1(C(=O)Nc2ccc(OCC(C)C)c(C#N)c2)CCC(C)CC1 225810963 ILXNGWANJNSYOH-UHFFFAOYSA-N 344.455 4.127 30 40 EIEB C=CCc1cc(/C=N/O)cc(OC)c1OCc1ccc(Cl)cc1 409064995 JWZBKIAVWODUJG-RGVLZGJSSA-N 331.799 4.464 30 40 EIEB C=CCN1C(=O)/C(=C/c2ccccc2O[C@H](C)CC)SC1=S 409329633 GTOCRLOLWCPNKL-QJMZJAKPSA-N 333.478 4.251 30 40 EIEB c1ccc(CN=C(NCc2ccccc2)NCc2ccccc2)cc1 1571152 CRQXNVPOHIITIU-UHFFFAOYSA-N 329.447 4.122 30 40 EIEB NC(=S)N/N=C(\Cc1ccccc1)c1ccc(-c2ccccc2)cc1 4579147 KWSGDWYLHBZJOQ-BSYVCWPDSA-N 345.471 4.134 30 40 EIEB N#CCOc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1 6930969 HLGHJUBLYNNYMH-RUDMXATFSA-N 342.192 4.248 30 40 EIEB COc1ccc2oc(C)c(C(=O)[C@@H](C#N)c3nc4ccccc4o3)c2c1 54736218 UXFIIQYKJVCPMG-CQSZACIVSA-N 346.342 4.381 30 40 EIEB C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(F)c3)o2)SC1=S 97411150 QJSIZYQOAZXHLN-GDNBJRDFSA-N 345.420 4.473 30 40 EIEB CC[C@H](C)/N=C(\C)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 100370487 UCXVWNRHOYZZFK-UGHXVNEISA-N 334.419 4.304 30 40 EIEB Cc1ccc(/N=C2\NC(=O)[C@@H](Cc3ccccc3Cl)S2)cc1 5812646 QFXYURKPGDEENG-OAHLLOKOSA-N 330.840 4.110 30 40 EIEB CCN/C(S)=C(/C(=O)c1ccc([C@@H](C)CC)cc1)[n+]1ccccc1 6449702 QQTRPMGPPYQZDU-HNNXBMFYSA-O 341.500 4.036 30 40 EIEB C=CCOc1ccc([C@H]2NC(=S)NC3=C2CCc2ccccc23)cc1 13635829 PDXATFCCJICAGR-LJQANCHMSA-N 348.471 4.128 30 40 EIEB C=CCOc1ccc(C(=O)N(Cc2ccco2)c2ccccn2)cc1 15669845 HEYXEFXNLNGAOL-UHFFFAOYSA-N 334.375 4.086 30 40 EIEB N#C[C@H](C(=O)c1ccccc1C(F)(F)F)c1nc2ccccc2o1 58282896 BTWKYJGXVQWVIM-LLVKDONJSA-N 330.265 4.337 30 40 EIEB N#CCCCCN[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1 96012804 GJUANHNAQGZLBD-LJQANCHMSA-N 336.414 4.200 30 40 EIEB C=C(C)CN(CC)C(=O)CN[C@@H](C)c1ccc(Cl)cc1Cl 96971571 HXYHMEFSDZLSEF-LBPRGKRZSA-N 329.271 4.069 30 40 EIEB N#Cc1c(/N=C\c2cc(Br)ccc2O)sc2c1CCC2 101206632 BXODHNKFPZENSS-LSCVHKIXSA-N 347.237 4.327 30 40 EIEB CCOC(=O)Cn1cc(/C=C/C(=O)c2ccc(C)cc2)c2ccccc21 408691876 VLRRDOHSIMNEIC-OUKQBFOZSA-N 347.414 4.409 30 40 EIEB COc1ccc(Cl)cc1-c1c(-c2ccccc2)c[nH]c(=N)c1C#N 408980007 PIMWXBUEKVZBJB-UHFFFAOYSA-N 335.794 4.362 30 40 EIEB Cc1cc(C(=O)C(=C2SCS2)c2ccncn2)ccc1Cl 601014574 YXYYITNHTFGVND-UHFFFAOYSA-N 334.853 4.427 30 40 EIEB C[C@H](C(=O)Nc1ccc(C#N)cc1)N(C)Cc1ccc2ccccc2c1 12902316 MJEYEEWUEYSYNC-MRXNPFEDSA-N 343.430 4.170 30 40 EIEB N#Cc1c(Cn2c(C(F)(F)F)nc3ccccc32)cn2ccccc12 32752989 MFTRKAVCNFXVQV-UHFFFAOYSA-N 340.308 4.228 30 40 EIEB COc1cc(/C=C\C(=O)c2ccccc2Cl)cc(OC)c1OC 33376704 LAUMUTZKGWSVIW-HJWRWDBZSA-N 332.783 4.262 30 40 EIEB Cc1coc(-c2cccc(NC(=O)CCc3ccc(C#N)cc3)c2)n1 79102774 LVROCLKHDHGOOR-UHFFFAOYSA-N 331.375 4.093 30 40 EIEB Cn1ccnc1-c1cccc(NCc2cccc(OCCCC#N)c2)c1 89761495 TZLHPRFSUZOBFE-UHFFFAOYSA-N 346.434 4.382 30 40 EIEB Cc1ccc(N/C=C(/C(=O)c2ccco2)C(=O)C(F)(F)F)cc1C 100862345 KXWJIVIWNIYZSP-LCYFTJDESA-N 337.297 4.207 30 40 EIEB CC1(C)CC(=O)C(=CN[C@H](c2ccc(Cl)cc2)C2CC2)C(=O)C1 102401198 IMDJYJDYEYLOSS-SFHVURJKSA-N 331.843 4.223 30 40 EIEB CCc1ccc2c(c1)/C(=N/Nc1cccc(Cl)c1Cl)C(=O)N2 223727275 MYZYFAOKASIZNQ-UHFFFAOYSA-N 334.206 4.324 30 40 EIEB COC(=O)c1cccc(/N=C\c2cccn2-c2ccc(N(C)C)cc2)c1 408849810 ZGBBXIOBXHUDOA-JCMHNJIXSA-N 347.418 4.081 30 40 EIEB CCOC(=O)c1sc(=S)n(CC)c1/N=C(\O)c1ccccc1 545926 KQCYUUULXWTKHQ-UHFFFAOYSA-N 336.438 4.112 30 40 EIEB Oc1ccc(Br)cc1/C=N/c1cccc2cccnc12 3122917 PRMRIQSTCMMWGE-VXLYETTFSA-N 327.181 4.454 30 40 EIEB CN(C)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2OC(F)F)cc1 3182077 JFCJZIGRNRMVQJ-VXLYETTFSA-N 335.310 4.013 30 40 EIEB Fc1ccc(-c2n[nH]cc2/C=N/OCc2ccc(Cl)cc2)cc1 4003086 BPWONLYWPVTRRW-UFFVCSGVSA-N 329.762 4.420 30 40 EIEB CCCCN1C(=S)SC(C)(C)[C@@H]1/[N+]([O-])=C/c1ccc(C)cc1 4785725 UIVKREYYAJILTF-CCRNYGKSSA-N 336.526 4.163 30 40 EIEB CC1(C)Cc2c(C#N)c(N)n(-c3ccc(Cl)cc3)c(=S)c2CO1 6671849 QKJUGCBQLHGMHM-UHFFFAOYSA-N 345.855 4.165 30 40 EIEB C/C(=C\C(=N\NC(=N)N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 8648966 QCOPCGAJEICCHM-QMLFAMFSSA-N 347.249 4.284 30 40 EIEB CC(C)(C)[C@H]1CC/C(=N/OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C#N)C1 11916332 UMNUGGQOIYNLFJ-NKTUNZBZSA-N 343.383 4.094 30 40 EIEB O=C(O)c1cccc(-c2ccc(/C=N\c3ccc4c(c3)OCO4)o2)c1 15227512 YCUXWIXYKTWRRU-JMIUGGIZSA-N 335.315 4.124 30 40 EIEB COc1ccc2c(c1)CC/C(=C/c1csc(-c3ccccn3)n1)C2=O 40139692 JBQFSYYZHLYHRO-UVTDQMKNSA-N 348.427 4.426 30 40 EIEB CCn1c2ccccc2n2c(=O)c(Cc3ccccc3)c(C)c(C#N)c12 1611891 NTKSMGIGYYGYAQ-UHFFFAOYSA-N 341.414 4.045 30 40 EIEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2ccc(F)cc2)c1 5204416 ZZGHDCRLHMRJAJ-UHFFFAOYSA-N 342.439 4.482 30 40 EIEB COc1ccc(-c2nnc(S[C@@H](C)C#N)n2C2CCCCC2)cc1 5213051 SGHQPTRLURVIPN-ZDUSSCGKSA-N 342.468 4.463 30 40 EIEB COc1cc(C(=O)/C=C\c2cc(Br)cs2)ccc1O 6490556 AWAXZORGCSUEGD-HYXAFXHYSA-N 339.210 4.121 30 40 EIEB C=CCOc1cccc(NC(=O)[C@H](CC)Oc2ccccc2OC)c1 8041771 NQMGSUOWNYFNSO-KRWDZBQOSA-N 341.407 4.056 30 40 EIEB COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccoc3C)n2)cc1 66543693 SRLCIZIWVNPSRY-OAHLLOKOSA-N 338.388 4.210 30 40 EIEB N#CCSCCCN1CC=C(c2ccccc2C(F)(F)F)CC1 95418694 LCKDLINPDJKRFU-UHFFFAOYSA-N 340.414 4.441 30 40 EIEB CN(/N=C\c1cc(Cl)cc(Cl)c1O)c1ccccc1[N+](=O)[O-] 104220448 CDSVEQPNYSDJKM-IUXPMGMMSA-N 340.166 4.078 30 40 EIEB COc1cc(N2CCCC2)c(OC)cc1/C=N/c1cccc(F)c1 409099058 PUPKXEAVILXQIS-FYJGNVAPSA-N 328.387 4.194 30 40 EIEB N#Cc1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1 176220 LLRVXZPPDMQXIO-UHFFFAOYSA-N 338.370 4.354 30 40 EIEB C=CCc1cc(OC)c(O)c(-c2cc(CC=C)cc(OC)c2O)c1 197799 KETPSFSOGFKJJY-UHFFFAOYSA-N 326.392 4.239 30 40 EIEB biogenic,in-vitro CC1(C)CC(=O)C(=NNc2c(Cl)cc(Cl)cc2Cl)C(=O)C1 351324 ADXMFSZNQRAXBQ-UHFFFAOYSA-N 347.629 4.373 30 40 EIEB C[C@@H](Oc1ccccc1C#N)C(=O)Nc1cc(Cl)cc(Cl)c1 3445123 JIABRCHEGFOEAH-SNVBAGLBSA-N 335.190 4.271 30 40 EIEB O=C(CO/N=C/c1ccccc1F)Nc1ccccc1-c1ccccc1 5471286 AXZDYWIQOWEKLG-OEAKJJBVSA-N 348.377 4.482 30 40 EIEB C/C(=N\NCc1c(Cl)cccc1Cl)c1cccc([N+](=O)[O-])c1 13586049 PUBCCWKNUFYVPA-VXLYETTFSA-N 338.194 4.415 30 40 EIEB CC(C)c1ccc(N/C(S)=N\Cc2ccc3c(c2)OCO3)cc1 13684448 DIHAIQMNURSQGG-UHFFFAOYSA-N 328.437 4.437 30 40 EIEB C[C@H](/N=C(\S)Nc1ccc(Br)cn1)c1ccccc1 13838100 WMEZMEPKDSDHFN-JTQLQIEISA-N 336.258 4.303 30 40 EIEB N#Cc1cccc(CNCc2ccc(Oc3cccc(F)c3)nc2)c1 71850285 LPBKRACPFHDYCC-UHFFFAOYSA-N 333.366 4.174 30 40 EIEB CC(C)(C)C(=O)Oc1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1 100073261 ZRBHFUMDMMHIKD-XDHOZWIPSA-N 326.352 4.297 30 40 EIEB O=C1C=C/C(=N/c2ccc3c(c2)Cc2cc(Br)ccc2-3)O1 104261228 LXYJXBPDLRSFMH-MNDPQUGUSA-N 340.176 4.163 30 40 EIEB Cc1cc(C(F)(F)F)cc(C)c1NC(=O)N1CC[C@](C)(C#N)C1 603168501 XLFCJSVPCJCINU-OAHLLOKOSA-N 325.334 4.090 30 40 EIEB O=C(O)CCCC/C(=N\Nc1ccccc1Cl)c1ccccn1 5268768 KWLCIAVHKPBXGK-LTGZKZEYSA-N 331.803 4.196 30 40 EIEB CCCC1CC(=O)C(=CNc2ccc(Br)cc2)C(=O)C1 6509627 UKOQIOSELWJXOL-UHFFFAOYSA-N 336.229 4.093 30 40 EIEB C=C(C)CSc1nnc([C@@H](CC(C)C)NC(=O)OC(C)(C)C)o1 15987373 ZHGDYIDSZRWBSI-GFCCVEGCSA-N 341.477 4.350 30 40 EIEB O=C(O)c1cc(-c2ccc(/C=N\Nc3ccccn3)o2)ccc1Cl 33773462 DLVJMQXGPCZDGV-JMIUGGIZSA-N 341.754 4.139 30 40 EIEB C=CCSc1ccccc1NC(=O)N1CCC[C@H](N2CCCC2)C1 48324790 KXXLSDHBMNJAGV-INIZCTEOSA-N 345.512 4.057 30 40 EIEB CCn1nc(C)c(C(=O)/C=C/c2cccc(OCCCC#N)c2)c1C 65607330 HKIMLXBKVKMJCH-ZHACJKMWSA-N 337.423 4.099 30 40 EIEB N#Cc1cccc(C(=O)Nc2ccccc2NC(=O)C[C@@H]2C=CCC2)c1 69699009 DNPHKJSOZXTHAU-OAHLLOKOSA-N 345.402 4.105 30 40 EIEB N#Cc1ccc(C(F)(F)F)c(N[C@@H]2CCO[C@@]3(CCSC3)C2)c1 97163624 ADDQOFRHSOAIRW-DOMZBBRYSA-N 342.386 4.044 30 40 EIEB C=CCN1C(=S)O/C(=C2\C=Cc3cc(C)ccc3N2CC)C1=S 100199483 LMZGFGOJTNBGSQ-FOCLMDBBSA-N 342.489 4.190 30 40 EIEB N#Cc1ccccc1-c1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)o1 408594528 TXARNEIPLUHLMA-CIAFOILYSA-N 347.330 4.277 30 40 EIEB CC/N=C1/S/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1CC 408929875 PDTCEAQEUMZSPO-WHVZTFIZSA-N 329.252 4.306 30 40 EIEB CN(C(=O)c1ccc(C2(C#N)CC2)cc1)C1C2CC3CC(C2)CC1C3 537434159 KVBZFKFAXDRWEA-UHFFFAOYSA-N 334.463 4.138 30 40 EIEB C(=N/Nc1nc(-c2cccnc2)nc2ccccc12)\c1ccccc1 4837236 NCKFSFNIXWQMCH-LPYMAVHISA-N 325.375 4.138 30 40 EIEB CCCCCC(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C)C2 6635085 VZDNXRUKHUDTIV-NSHDSACASA-N 349.525 4.138 30 40 EIEB O=C1Nc2ccccc2/C1=N\c1ccccc1C(=O)Nc1ccccc1 12376736 AXJIWTAREGNWPI-UHFFFAOYSA-N 341.370 4.012 30 40 EIEB Cc1nc2ccccc2nc1COc1ccc2ccccc2c1/C=N/O 16265419 PKJCNHQSOMSINQ-WSDLNYQXSA-N 343.386 4.479 30 40 EIEB C[C@H](C#N)CN(C)Cn1nc(-c2ccc(C(C)(C)C)cc2)oc1=S 48340449 ASFGQSXPABDPBX-CYBMUJFWSA-N 344.484 4.219 30 40 EIEB CC1=NOC(=O)/C1=C/c1ccccc1OCc1ccccc1Cl 100815530 IGTGWLMWHIPIRH-XNTDXEJSSA-N 327.767 4.235 30 40 EIEB C=CCOc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=N/O)C[C@@H]12 104052894 YEDFYMKASYROKP-UNRVUIPLSA-N 339.435 4.117 30 40 EIEB CC(=O)[C@H]1[C@@H](S)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118933559 HTBOVUXSVLNKHT-YRQPXTNQSA-N 348.552 4.424 30 40 EIEB CC(C)Oc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1 408528254 DENIVWAXYOYGJR-ATVHPVEESA-N 338.432 4.365 30 40 EIEB C[C@@H](Nc1ccc(C(F)(F)F)c(C#N)c1)c1ccc2nc(O)[nH]c2c1 613268620 WVGMUWXKUUSYKD-SECBINFHSA-N 346.312 4.332 30 40 EIEB O[C@@]1(C(F)(F)F)CS/C(=N\c2ccccc2)N1c1ccccc1 5600965 SRPHEJAWHWGPHW-KWPCUBQOSA-N 338.354 4.178 30 40 EIEB N#Cc1cccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c1 12878361 BPLVAJZLJHUWMF-MRXNPFEDSA-N 333.416 4.145 30 40 EIEB N#Cc1nc(Cc2cccc3ccccc23)oc1NCc1cccnc1 27742777 ACUHKEMDOHBIQK-UHFFFAOYSA-N 340.386 4.297 30 40 EIEB CCO[C@@]1(C(C)C)CC[C@H](C)/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O 38261773 JNYYOYSESKNAOV-YBXAONHESA-N 331.412 4.409 30 40 EIEB CC(C)C1=C(O)C2=CC(=O)[C@@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O 68564927 SQVFZTKEIBMQQZ-UYAOXDASSA-N 330.424 4.191 30 40 EIEB Cc1csc(Sc2ccc(NC(=O)N(C)CCC#N)c(C)c2)n1 85580634 SACSLUFTBYLUTA-UHFFFAOYSA-N 346.481 4.289 30 40 EIEB N#Cc1c(N=Cc2cc(Br)ccc2O)sc2c1CCC2 245228675 BXODHNKFPZENSS-UHFFFAOYSA-N 347.237 4.327 30 40 EIEB COC(=O)c1ccc(-n2c(C)cc(/C=N/c3cccnc3)c2C)cc1 408744472 YBBINMYAGLDBQQ-WSDLNYQXSA-N 333.391 4.026 30 40 EIEB C#CCSc1nc2ccccc2c(=O)n1-c1ccc(C)c(Cl)c1 3449585 YRBBDQFKDVAPMQ-UHFFFAOYSA-N 340.835 4.073 30 40 EIEB C=CCn1c(SCc2ccccc2F)nc2ccccc2c1=O 3449861 CQXNYEKHFSLOSD-UHFFFAOYSA-N 326.396 4.014 30 40 EIEB Cc1cc(C)c(C#N)c(SCC(=O)c2cc(C)n(C3CC3)c2C)n1 5643345 SVNPMGHRIASKQC-UHFFFAOYSA-N 339.464 4.298 30 40 EIEB CCCCN(C)Cc1c(O)ccc2c1O/C(=C\c1ccc(C)o1)C2=O 20519092 HHAHMZQUSFDEST-WQRHYEAKSA-N 341.407 4.142 30 40 EIEB C[C@H](Nc1oc(-c2ccccc2[N+](=O)[O-])nc1C#N)c1ccccc1 35672453 ZTXPTGUAZDCKIR-LBPRGKRZSA-N 334.335 4.295 30 40 EIEB N#Cc1cnc(C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)F)c1 97949905 HZVAXUUHQHYXGV-UHFFFAOYSA-N 340.120 4.261 30 40 EIEB COc1ccc([C@@H]2C[C@@H]2C(=O)[C@H](C#N)c2nc3ccccc3s2)cc1 106643835 XJLSZBAHMIFTGM-JYJNAYRXSA-N 348.427 4.285 30 40 EIEB Fc1cccc(Cl)c1C=Nn1c(S)nnc1C1CCCCC1 253617017 XIYKJVQQUWZWBR-UHFFFAOYSA-N 338.839 4.289 30 40 EIEB CC[C@H](C)Oc1ccc(NC(=O)[C@]2(OC)CCC[C@H](C)C2)c(C#N)c1 260814693 MIUFAVZJJZQFCK-AVYPCKFXSA-N 344.455 4.269 30 40 EIEB COc1cccc(/C=N/c2ccc(C)c(Cl)c2)c1O[C@H](C)C(=O)O 409247018 FVWTUQHQRJOYKD-HMASQMOLSA-N 347.798 4.260 30 40 EIEB C=CC[N+]1(CCOC(=O)[C@@H](c2ccccc2)[C@@H]2C=CCC2)CCCC1 1712597 JGKCDBJFFZMFPO-RTWAWAEBSA-N 340.487 4.076 30 40 EIEB Cc1cccc([N+](C)(C)CC(=O)O[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)c1 2292436 BSILEBYFERYZSV-MMOPVJDHSA-N 330.492 4.320 30 40 EIEB COc1cc(/C=C2/Sc3ccccc3C2=O)cc(OC)c1OC 3118126 TZYPUQPZUMZWGW-MHWRWJLKSA-N 328.389 4.042 30 40 EIEB Cc1ccsc1/C=N/Nc1nc2ccccc2nc1C(F)(F)F 5423070 AMGWPLUIFRRINT-UFWORHAWSA-N 336.342 4.465 30 40 EIEB O=[N+]([O-])c1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)s1 5945633 RQMTZQLCEIQOAB-CAOOACKPSA-N 332.772 4.304 30 40 EIEB C=CC[C@H](NC(=O)Cc1ccc(C(F)(F)F)cc1)c1ccncc1 69738782 CXRTXYPPNQXZKQ-INIZCTEOSA-N 334.341 4.077 30 40 EIEB C=CCN(c1ccc(CC)cc1)S(=O)(=O)c1ccc(OCC)cc1 224590594 SEWUHCWQXJSCDJ-UHFFFAOYSA-N 345.464 4.029 30 40 EIEB C=CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(SC)cc1 224972775 VTXQBOYKVSECSB-UHFFFAOYSA-N 347.505 4.407 30 40 EIEB CC[C@@H](C)Oc1ccc(NC(=O)C2(OC)CCCCC2)c(C#N)c1 225805677 RFXBELBBVBXCQV-CQSZACIVSA-N 330.428 4.023 30 40 EIEB Fc1cccc(Cl)c1/C=N/n1cnnc1SCc1ccccc1 147611 PZMDYWCYVQXDRI-AWQFTUOYSA-N 346.818 4.245 30 40 EIEB COc1ccccc1Nc1cc(C)c(C#N)c2nc3ccccc3n12 1425893 CFKHHQWPVFFKCX-UHFFFAOYSA-N 328.375 4.420 30 40 EIEB CC1(C)Oc2ccccc2[C@H]2O[C@](C)(C#CCN3CCCC3)CC[C@H]21 4028192 JBOGVOUBSNYXLL-SYYKKAFVSA-N 339.479 4.183 30 40 EIEB CN(C)c1ccc(-n2cccc2/C=N/c2ccc3c(c2)OCO3)cc1 4748948 NIRNYNGGMAYAIT-FYJGNVAPSA-N 333.391 4.023 30 40 EIEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)SC1=Nc2ccccc2CS1 12781034 PPAFTIFTZXTVKH-YVEFUNNKSA-N 347.509 4.097 30 40 EIEB C[C@H]1CCC[C@H](CCC#N)/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 34871745 NPFNXRULYWTWIR-KCGNGEHDSA-N 345.359 4.011 30 40 EIEB CCCC[N+](C)(C)CCC#CC(O)(c1ccccc1)c1ccccc1 67192398 VMIUFKYJYSQHKM-UHFFFAOYSA-N 336.499 4.193 30 40 EIEB C[C@H]1CCC[C@@H](C)N1CC#CC(O)(c1ccccc1)c1ccccc1 96194471 KPKZOZWJISONAI-BGYRXZFFSA-N 333.475 4.189 30 40 EIEB CCCCC[C@@](C)(OCCC)C(=O)Nc1ccc(OC)c(C#N)c1 225848271 OBBJDHHKUUADPB-LJQANCHMSA-N 332.444 4.271 30 40 EIEB C=CCO[C@@H]1CC2(CCN(C(=O)C3(F)CC3)CC2)c2cc(C)ccc21 1614947319 KKGKCTHYPPGYNV-GOSISDBHSA-N 343.442 4.005 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2cccs2)C[C@@H]1c1cccc(F)c1 428064 MXKZHQRWDHTQIW-QAPCUYQASA-N 344.407 4.207 30 40 EIEB Cc1ccc(-n2c(C)cc(/C=N/c3ccc4[nH]c(=O)[nH]c4c3)c2C)cc1 3246312 GAVJSGUVFLNJDU-WSDLNYQXSA-N 344.418 4.323 30 40 EIEB O=c1[nH]c(Cl)c(/C=N/N(Cc2ccccc2)c2ccccc2)s1 4350381 UQPMFCXGMKBVPL-YBFXNURJSA-N 343.839 4.131 30 40 EIEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2o1 5034301 XTGZIZLWQHSUSZ-UHFFFAOYSA-N 343.795 4.084 30 40 EIEB CN(C(=O)COc1ccc(Cl)c(Cl)c1)C1(C#N)CCCCC1 5215697 DKYZMMJTYCUNOC-UHFFFAOYSA-N 341.238 4.057 30 40 EIEB Cc1nn(-c2ccccc2)c(C)c1/C=C1\Cc2c(O)cccc2C1=O 11336192 YVVMYEZZUKHYKX-RVDMUPIBSA-N 330.387 4.017 30 40 EIEB CSc1ccc(NC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1 12039305 CFVKYWHAWUZGRS-UHFFFAOYSA-N 337.404 4.225 30 40 EIEB C=CCOc1ccccc1Oc1ccc2nnc(-c3ccccc3)n2n1 12409151 KNGMTDWGKKBODA-UHFFFAOYSA-N 344.374 4.148 30 40 EIEB C#CCOc1ccc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1 408557021 LLVUMYOUISTSGB-SFHVURJKSA-N 343.835 4.131 30 40 EIEB CCOc1ccc(-c2c(-c3ccccc3)c[nH]c(=N)c2C#N)cc1OC 408980446 QZPWGBYFGLXGIW-UHFFFAOYSA-N 345.402 4.107 30 40 EIEB CCCCCCCCOC(=O)Nc1ccc(S(=O)(=O)CC)cc1 1698194 MVZDLEUUUPJJKI-UHFFFAOYSA-N 341.473 4.389 30 40 EIEB CC(C)(C)OC(=O)N(Cc1ccc(C#N)cc1)C(=O)OC(C)(C)C 2525368 XAMAFLWCELXNAY-UHFFFAOYSA-N 332.400 4.230 30 40 EIEB O=C1CSC(=S)N1/N=C/c1c2ccccc2cc2ccccc12 3229319 XAOZNOBKQGAEDO-VXLYETTFSA-N 336.441 4.187 30 40 EIEB CCOc1ccc(/C=C/C(=O)c2cc(C)cc(C)c2O)cc1OC 4368334 LFXYGKBRLXTZDT-SOFGYWHQSA-N 326.392 4.312 30 40 EIEB N#CC1(c2ccccc2)CCN(Sc2ccccc2[N+](=O)[O-])CC1 6227593 RMACUVRWRXCIQJ-UHFFFAOYSA-N 339.420 4.159 30 40 EIEB C=C(C)C[C@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=O)N(C)C 6662205 LHXRGNOOLAZLJQ-LJQANCHMSA-N 342.439 4.479 30 40 EIEB O=C(O)CSc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1F 12927351 IENJENUIYFHWKH-GQCTYLIASA-N 334.343 4.038 30 40 EIEB CC1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccccc2)C3=O)CC1 22625709 YEEXJWSIMSUQAA-MOSHPQCFSA-N 349.430 4.240 30 40 EIEB biogenic N#Cc1nc(-c2ccc(F)cc2)oc1N/N=C/c1c[nH]c2ccccc12 27579451 WPLSDDLJLFYUBM-FOKLQQMPSA-N 345.337 4.280 30 40 EIEB N#Cc1c(COC(=O)c2cc3ccccc3s2)cn2ccccc12 48300208 UAAUHKDZNOANKO-UHFFFAOYSA-N 332.384 4.383 30 40 EIEB C=CCOC(=O)c1ccc(-c2ccc(Br)cc2F)o1 73638320 OCPNYPABYVYUMK-UHFFFAOYSA-N 325.133 4.191 30 40 EIEB N#Cc1ccc(CN[C@H](c2cccc(Cl)c2)c2ccccn2)cc1 89878987 ABZYNFLSKHXPSS-HXUWFJFHSA-N 333.822 4.486 30 40 EIEB CC/C(=N\Nc1oc(C(C)C)nc1C#N)c1ccc(OC(F)F)cc1 98055526 SJYJHYNGGWITNW-LPYMAVHISA-N 348.353 4.497 30 40 EIEB C=CCOc1cccc(NC(=O)COc2cccc3c2CCCC3)c1 224840838 JNITUSJSQDECCO-UHFFFAOYSA-N 337.419 4.148 30 40 EIEB CCCOc1ccc(NC(=O)[C@](C)(CCC)OCCC)cc1C#N 225842575 FVRWUMIUKHOREG-IBGZPJMESA-N 332.444 4.271 30 40 EIEB Cc1cc(C)nc([C@H](C#N)C(=O)[C@@H]2C[C@H]2c2ccc(C(C)C)cc2)n1 230094827 VONMVFLIILYWJU-IPMKNSEASA-N 333.435 4.197 30 40 EIEB C=CCc1cc2c(cc1COC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C)OCO2 1711324 KCUFDBZLVGHNJY-QFBILLFUSA-N 342.435 4.425 30 40 EIEB C[C@H]1CCc2c(sc3ncnc(OCc4ccc(C#N)cc4)c23)C1 2640049 MFFOTGKCVMQEOR-LBPRGKRZSA-N 335.432 4.267 30 40 EIEB C[C@H]1CCc2[nH]c3ccc(C(=O)Nc4cccc(C#N)c4)cc3c2C1 9856072 YLEXRKUBAQWCIF-ZDUSSCGKSA-N 329.403 4.417 30 40 EIEB C=CCN(C(=O)c1cccnc1SC)c1nc2ccccc2s1 14170949 OEOKHDVDMWTPEU-UHFFFAOYSA-N 341.461 4.246 30 40 EIEB Clc1cccc(-c2ccc(/C=N/Nc3ccc(Cl)nn3)o2)c1 40161302 SZFFOGMYZMXJGQ-GIJQJNRQSA-N 333.178 4.489 30 40 EIEB N#Cc1ccccc1N/C=C/C(=O)c1ccc(Br)cc1 44843430 CKBSCZZPCPBCMZ-MDZDMXLPSA-N 327.181 4.129 30 40 EIEB C#CC[C@@H](OC(=O)c1sc(-c2ccccc2)nc1C)c1ccccn1 68596624 NGXCUGZTMMVXQJ-QGZVFWFLSA-N 348.427 4.435 30 40 EIEB Cc1cc(C)c(-c2csc(NC(=O)c3ccc(C#N)cn3)n2)cc1C 107431038 VGGZIEYLTVDPLS-UHFFFAOYSA-N 348.431 4.254 30 40 EIEB COc1ccc(OCc2nc(C#N)c(N[C@H](C)c3ccccc3)o2)cc1 108191 BFIWLTQVBXPJLZ-CQSZACIVSA-N 349.390 4.307 30 40 EIEB COc1ccccc1C(=O)Nc1ccc(C(=O)/C=C/c2ccco2)cc1 4832656 QVLRFVYWXCOEPW-OUKQBFOZSA-N 347.370 4.437 30 40 EIEB CCOc1ccc(/C=N/NCc2ccccc2Cl)c(OCC)c1 8811519 JEMRRQPZCWHVFF-FYJGNVAPSA-N 332.831 4.261 30 40 EIEB N#Cc1cccc(CSc2nc(-c3ccccc3Cl)n[nH]2)c1 9198308 UJUJYOYYTMTFHM-UHFFFAOYSA-N 326.812 4.289 30 40 EIEB C/C(=N\O[C@@H](C)C(=O)N(C)c1ccccc1)c1cc2ccccc2o1 14318501 HFYJITHZCHLWHC-HBBMIWKISA-N 336.391 4.225 30 40 EIEB COc1ccc(-c2cc(-c3ccc(C)c(C)c3)nc(N)c2C#N)cc1 19832266 PHGFFEJXIZZVGW-UHFFFAOYSA-N 329.403 4.495 30 40 EIEB COc1ccccc1[C@H]1C[C@@H]1C(=O)N(Cc1ccc(C#N)cc1)C(C)C 69528123 IZMIGWRMFGHGNI-UXHICEINSA-N 348.446 4.108 30 40 EIEB N#CCCCOc1cccnc1NC(=O)c1cc2ccccc2s1 69870535 HBPZSCHAIJCITI-UHFFFAOYSA-N 337.404 4.231 30 40 EIEB CC(=O)C1=C(O)OC(C)=C[C@@]12Nc1cc(-c3ccccc3)ccc1O2 100489867 FNZQHTLYAGWINC-FQEVSTJZSA-N 335.359 4.147 30 40 EIEB C[C@@H]1CCC[C@@H](CCC#N)/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 103895837 NPFNXRULYWTWIR-REDRLGJASA-N 345.359 4.011 30 40 EIEB C=CCOc1ccc(NC(=O)CSCc2ccc(OC)cc2)cc1 408562852 FZZFCLJWYJVSPS-UHFFFAOYSA-N 343.448 4.132 30 40 EIEB C[C@@H](O)c1cccc(N/C=C/C(=O)c2ccc(Br)cc2)c1 409056894 FELJBQDYFWBRAJ-BZYZDCJZSA-N 346.224 4.311 30 40 EIEB N#C[C@H](C(=O)c1cccc(C(F)(F)F)c1)/C(O)=N/Cc1ccccc1 82076663 YVSAHAVBLJNSDB-OAHLLOKOSA-N 346.308 4.185 30 40 EIEB CCn1ccc2ccc(NC(=O)N(CCC#N)Cc3cccnc3)cc21 96468736 PQIOGRKJDOKNRD-UHFFFAOYSA-N 347.422 4.004 30 40 EIEB N#CCOC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2 96483894 QNBJHJYHGNZKNC-SEYXRHQNSA-N 346.411 4.463 30 40 EIEB CCCCCCCCCCCCCCS(=O)(=O)NCCC(=O)O 100922017 QVWJDXSUTUZVNA-UHFFFAOYSA-N 349.537 4.082 30 40 EIEB C=CCOc1ccc(NC(=O)[C@@H](CC)Oc2ccc(F)cc2)cc1 216360681 WXNQAMGQHJNJNG-GOSISDBHSA-N 329.371 4.187 30 40 EIEB C=CCN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(OCC)cc1 224578734 AUGYLOFCNPPOIA-UHFFFAOYSA-N 345.464 4.083 30 40 EIEB C=C(C)C[C@@H](C)C(=O)N1CCC(Cc2nc(C(C)(C)C)co2)CC1 585139452 BVGJFQWXGYDECF-OAHLLOKOSA-N 332.488 4.356 30 40 EIEB COC(=O)/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(C)=O 358601 HPXNCGHNBVQREM-WQLSENKSSA-N 339.174 4.399 30 40 EIEB N#Cc1ccc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1 3233504 HTOVOINKPNTMSP-UHFFFAOYSA-N 341.366 4.265 30 40 EIEB Cc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1C 113856221 IESYLALOFVTCGM-CAOOACKPSA-N 349.184 4.430 30 40 EIEB CC(=O)[C@]12O[C@@]1(C)C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 118916497 LMVLICSGVDWDSM-RGLWXPGGSA-N 344.495 4.037 30 40 EIEB N#Cc1cc(N)c(N2CCCCCC2)n1Cc1ccc(Cl)cc1 225872663 XFVCZKKEVFGZDX-UHFFFAOYSA-N 328.847 4.024 30 40 EIEB CCn1c(N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)nc2ccccc21 408692380 LFSSIKHYNQBIPT-VCHYOVAHSA-N 343.774 4.064 30 40 EIEB COc1cccc(/C=N/c2ccccc2SC)c1O[C@H](C)C(=O)O 409238911 OIOUHDVHMQIGKA-ZGXHQARYSA-N 345.420 4.020 30 40 EIEB CC(C)(C)NC(=O)c1cccc(NCc2ccc(C3(C#N)CC3)cc2)c1 594931078 LJUFNLANEZBHFD-UHFFFAOYSA-N 347.462 4.382 30 40 EIEB O=C1C(O)=C(CCCCCCCCCCO)C(=O)c2ccccc21 4879494 LTCSCBQSWQLTDP-UHFFFAOYSA-N 330.424 4.381 30 40 EIEB O=c1oc2ccccc2cc1-c1csc(N/N=C\c2ccccc2)n1 33395627 WSBXKPBLDXNCPA-JAIQZWGSSA-N 347.399 4.363 30 40 EIEB C=CCOc1ccc(NC(=O)[C@@H](C)Sc2ccc(OC)cc2)cc1 44842087 BNJPJGINBIPPCP-CQSZACIVSA-N 343.448 4.379 30 40 EIEB COc1ccc(/N=C/[C@@H]2C(=O)N(c3ccccc3)N=C2C)cc1Cl 100293181 DSUCROFAMSDIQZ-BBJIBYMTSA-N 341.798 4.090 30 40 EIEB CCCCCCCCOc1ccc(/C=C/C(=O)N2CCOCC2)cc1 100816436 RWBFQDSAEXHZLT-JLHYYAGUSA-N 345.483 4.298 30 40 EIEB O/N=C/c1c(Sc2cccc(C(F)(F)F)c2)nc2sccn12 100923052 ZUTXARPSTYPXJO-REZTVBANSA-N 343.355 4.374 30 40 EIEB COc1ccc([C@H]2CC(O)=C/C(=N/c3ccccc3N)C2)cc1OC 102878959 JAOQCOASOVROEI-CVZTXRPJSA-N 338.407 4.378 30 40 EIEB COc1ccc(/N=C\c2ccc(-c3ccc(C)c(C(=O)O)c3)o2)cn1 408851616 DJKJRPZAWBYHFE-JAIQZWGSSA-N 336.347 4.107 30 40 EIEB COc1cc(N2CCCC2)c(OC)cc1/C=N/c1ccc(F)cc1 409108690 YPPYWRNLJDPPFW-FYJGNVAPSA-N 328.387 4.194 30 40 EIEB Cc1cc(C#N)cc(NC2CCC3(CC2)C(=O)Nc2ccccc23)c1 584296263 KNXDJOJCRHGBJL-UHFFFAOYSA-N 331.419 4.111 30 40 EIEB CCCCC[C@@H](O)[C@H]1O[C@@H]1/C=C\CCCCCCCC(=O)OC 2061000059 AQODLAJEVOXJIC-YSAMCJIBSA-N 326.477 4.155 30 40 EIEB COc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 64726 AKXUHYFOQUFNKB-LLVKDONJSA-N 326.421 4.005 30 40 EIEB COc1cc2c(cc1OC)-c1cc(Br)ccc1[C@@H](C#N)C2 133228 LLOGJMFPSRRQPF-LLVKDONJSA-N 344.208 4.297 30 40 EIEB N#Cc1ccc(C(F)(F)F)n(Cc2ccc(Cl)c(Cl)c2)c1=O 3134496 XGPMURBRTJVVCR-UHFFFAOYSA-N 347.123 4.094 30 40 EIEB COc1ccc(Nc2oc(COc3ccccc3F)nc2C#N)cc1 4168709 LFFYJHLAMKAZAV-UHFFFAOYSA-N 339.326 4.017 30 40 EIEB CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1 4900721 RMFBDGDNDXDJJH-KRWDZBQOSA-N 341.794 4.137 30 40 EIEB CCOc1ccc(/C=C/c2nc(C#N)c(N3CCC(C)CC3)o2)cc1 8323862 IINXKFMVNAZNEX-RMKNXTFCSA-N 337.423 4.352 30 40 EIEB COc1ccc(C(=O)/C=C/c2cn(CN(C)C)c3ccccc23)cc1 20518915 UEENOWDIZZQGNP-JLHYYAGUSA-N 334.419 4.065 30 40 EIEB Cc1cc(C)c(NC(=S)NCC#Cc2ccccc2)c(Cl)c1 55470309 HHRUXNSKTMMHJA-UHFFFAOYSA-N 328.868 4.295 30 40 EIEB O=C(NCC#Cc1ccccc1)c1cc2c(s1)-c1ccccc1CC2 84517727 QCIQXPSFTJVQAW-UHFFFAOYSA-N 343.451 4.295 30 40 EIEB CCc1c(C)sc(NC(=O)c2cc(F)cc(C)c2[N+](=O)[O-])c1C#N 95415110 WQCUBABLEHFRMC-UHFFFAOYSA-N 347.371 4.099 30 40 EIEB CCCCCCCCn1nc(Br)nc1Br 100412933 PXEGSMLNKAGIEG-UHFFFAOYSA-N 339.075 4.164 30 40 EIEB CC1=Nc2ccccc2N(C)/C1=C\C1=CC(=O)c2ccccc2C1=O 104200861 ASKZDYSPZDAJCJ-ODLFYWEKSA-N 328.371 4.118 30 40 EIEB CCOC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 169795734 QCDASHSHVAERGU-UHFFFAOYSA-N 336.150 4.018 30 40 EIEB CCCN1C(=O)/C(=C\c2cccc(O)c2)S/C1=N\c1ccccc1 206485229 TZQMIGQPNFNXRK-YWKYIXQJSA-N 338.432 4.406 30 40 EIEB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C/c2ccccc2)C1=O 408726314 RXZARDAVMCLCPM-CPNJWEJPSA-N 347.414 4.181 30 40 EIEB O=C(O)c1ccc(COc2c(Cl)cc(/C=N/O)cc2Cl)cc1 409064404 CSVMLOCQEIVVHD-CNHKJKLMSA-N 340.162 4.079 30 40 EIEB C=CCc1cc(/C=N/O)cc(OCC)c1OCc1ccc(F)cc1 409073680 WWPSXHNFZQYKPF-CIAFOILYSA-N 329.371 4.340 30 40 EIEB COc1ccc(-c2ccc(/C=N/Nc3ccccc3)o2)c([N+](=O)[O-])c1 409256239 KVFLDIREPNTDPF-XDHOZWIPSA-N 337.335 4.309 30 40 EIEB N#Cc1cccc(CN2CCCC[C@H]2c2nnc(C3CCC3)o2)c1F 588211836 IYPZOLWKQJRFMY-INIZCTEOSA-N 340.402 4.075 30 40 EIEB Cc1cc(Nc2cccc([N+](=O)[O-])c2)n2c(nc3ccccc32)c1C#N 344306 DAOHMDUBKYAIEE-UHFFFAOYSA-N 343.346 4.319 30 40 EIEB aggregator C=C(C)CSc1nnc2c3c4c(sc3ncn12)C[C@@H](C)CC4 506339 RLQMUYIMVYBXMT-JTQLQIEISA-N 330.482 4.132 30 40 EIEB CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1Cc1cccnc1 567665 HSUYCJDUDUGDRK-UHFFFAOYSA-N 342.398 4.081 30 40 EIEB C/C(=N\Nc1ccc(C(F)(F)F)cn1)c1ccc(-n2ccnc2)cc1 6592795 NFBIFNIKDRJEED-FSJBWODESA-N 345.328 4.122 30 40 EIEB Cc1ccc(-c2n[nH]cc2/C=N/n2cc(-c3ccccc3)[nH]c2=S)o1 10170752 XGBROFALOHCMHR-KEBDBYFISA-N 349.419 4.386 30 40 EIEB CC(C)=CCC[C@@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 55231627 AFMPMXZCZYIPAS-NHCUHLMSSA-N 326.484 4.109 30 40 EIEB biogenic N#C[C@@H](C(=O)C1(c2cccc(C(F)(F)F)c2)CC1)c1ccccn1 67601486 LJBZLAFZJLRPFY-CQSZACIVSA-N 330.309 4.008 30 40 EIEB COc1cc(/C=N\O)cc(Cl)c1OCc1ccc(Cl)cc1 100250223 UDDAHUCFQIMMRT-LSCVHKIXSA-N 326.179 4.389 30 40 EIEB O=[N+]([O-])c1ccc(/C=N/c2cccc(-c3nc4ccccc4[nH]3)c2)o1 101824195 YVOWCYUCVQNTFU-YBFXNURJSA-N 332.319 4.482 30 40 EIEB CCc1nc2cc(N=C(O)c3cccc(Cn4ccnc4)c3)ccc2o1 330032137 ITOUBDBSKHOGRM-UHFFFAOYSA-N 346.390 4.271 30 40 EIEB N#CC1(C(=O)Nc2cccc(-c3cccc(Cl)c3)c2)CCOCC1 585081261 UMIMNQNSCFMCMU-UHFFFAOYSA-N 340.810 4.266 30 40 EIEB COc1ccc(/C=N/c2ccc3nc(-c4ccncc4)[nH]c3c2)cc1 50667 UREOBSAWUHDSGO-LPYMAVHISA-N 328.375 4.384 30 40 EIEB COc1ccc(Cl)cc1C(=O)Nc1sc2c(c1C#N)CCCC2 514058 RHMMNNNZETYGLS-UHFFFAOYSA-N 346.839 4.413 30 40 EIEB O=C1c2ccccc2[C@@](O)(C#Cc2ccccc2)c2cc(Cl)ccc21 1564291 DFEKNYATTKOYPT-QFIPXVFZSA-N 344.797 4.172 30 40 EIEB C=CCn1c([C@H](C)NC(=O)c2ccc(Cl)cc2)nc2ccccc21 2721380 UXRZEKGEZSLXPE-ZDUSSCGKSA-N 339.826 4.367 30 40 EIEB Cc1cccc(NC(=O)c2ncoc2-c2cccc(Cl)c2)c1C#N 5002061 IZHBXAKPQNWUON-UHFFFAOYSA-N 337.766 4.427 30 40 EIEB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)c3ccc(O)cc3)c2C)cc1 7000002 PGGJLHYMYXYDOG-OUKQBFOZSA-N 346.430 4.458 30 40 EIEB COc1cc2c(cc1OC)[C@@H](c1ccccc1)C1=C(CCCC1=O)N2 18197145 CTQSZDVIZCCTIF-HXUWFJFHSA-N 335.403 4.268 30 40 EIEB C[C@H](NC(=O)c1ccccc1SCC#N)c1cccc(Cl)c1 32973795 QLHGNIGCVGDJFL-LBPRGKRZSA-N 330.840 4.447 30 40 EIEB N#CCOc1ccc(NC(=O)/C=C(/c2ccccc2)C(F)(F)F)cc1 96189961 HASLMRHBDOOEBT-VBKFSLOCSA-N 346.308 4.173 30 40 EIEB CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1c(Cl)cccc1Cl 100507687 OZHOXVAWDSBAJU-RGEXLXHISA-N 347.205 4.184 30 40 EIEB CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1c(Cl)cccc1Cl 101468876 OZHOXVAWDSBAJU-XMHGGMMESA-N 347.205 4.184 30 40 EIEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)CCc1ccccc1Br 620312737 JXNRFBWYCKRXPA-GASCZTMLSA-N 334.257 4.091 30 40 EIEB C=CCc1c(C)c2ccc(OCC(=O)c3ccc(C)cc3)cc2oc1=O 977210 CVPLWPNCOIPOPZ-UHFFFAOYSA-N 348.398 4.400 30 40 EIEB COc1ccccc1[C@@H](C#N)N1CCC(c2ccc(Cl)cc2)=N1 1443652 UVZWNWMOHCTNTA-QGZVFWFLSA-N 325.799 4.023 30 40 EIEB O=C(CON=C1c2ccccc2-c2ccccc21)Nc1ccccc1F 3312511 KRPQXDVFTPIZCD-UHFFFAOYSA-N 346.361 4.214 30 40 EIEB CCOc1cccc(/C=N/c2cccc(NC(=O)C(C)C)c2)c1O 4551703 NEJUKJHIBXBSML-UDWIEESQSA-N 326.396 4.136 30 40 EIEB C=CCn1cc(CN(Cc2cccnc2)Cc2cccs2)c(C)n1 13569750 XROCRROYOKDXSS-UHFFFAOYSA-N 338.480 4.036 30 40 EIEB N#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(Oc2ccccc2)nc1 60333594 GPLCXNYQNYLJGG-UHFFFAOYSA-N 346.346 4.266 30 40 EIEB O=C1CC(c2ccccc2)CC(=O)C1=CNc1ccc(Cl)cc1 125720 WSNOMGCXCMXPNC-UHFFFAOYSA-N 325.795 4.352 30 40 EIEB CC1([C@](O)(C#CC[N+]2(C)CCCCC2)c2ccccc2)CCCC1 1252173 SREZLEGEUBEVGK-QFIPXVFZSA-N 326.504 4.088 30 40 EIEB C=CCNC(=S)N(C1=NCC(C)(C)S1)c1ccc(C)c(C)c1 5659321 OETMFLSNTBSGEU-UHFFFAOYSA-N 333.526 4.052 30 40 EIEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Nc1ccc(-c2ccccc2)cc1 7778431 XZJVJNVNJMYALZ-IIBYNOLFSA-N 335.451 4.208 30 40 EIEB Cc1[nH]c2ccccc2c1C1=NN/C(=N\c2ccc(F)cc2)SC1 13121806 BZFDNEJCXXAXHN-UHFFFAOYSA-N 338.411 4.344 30 40 EIEB aggregator N#Cc1c(NC(=O)c2csc(-c3ccco3)n2)sc2c1CCC2 40052324 SRDCRSFKGGIWEM-UHFFFAOYSA-N 341.417 4.077 30 40 EIEB C#CCN(C(=O)c1cc2c(nc3sccn32)s1)C1CCCCC1 65912194 SWCCKUMPQYZDML-UHFFFAOYSA-N 343.477 4.019 30 40 EIEB C=CCCc1ccccc1N=C(O)N1CCCC[C@@H]1c1ccnn1C 330033138 WNEIGRRMPGSXDY-LJQANCHMSA-N 338.455 4.311 30 40 EIEB N#Cc1c(NC(=O)Cc2c(F)cccc2Cl)sc2c1CCCC2 2644529 HJAQEXHLKZYOOD-UHFFFAOYSA-N 348.830 4.472 30 40 EIEB CCOc1ccc(/C=N/Nc2nc3ccccc3s2)cc1OC 5201122 ZYEBEMHRECHBNH-WOJGMQOQSA-N 327.409 4.150 30 40 EIEB N#Cc1ccccc1-c1ccccc1C(=O)NCCc1ccc(F)cc1 8275065 XDWTXUGCBGRXPQ-UHFFFAOYSA-N 344.389 4.337 30 40 EIEB N#C[C@]12CCCC[C@@H]1C[C@@H]1CCCC[C@@]1(C#N)N2Cc1ccccn1 13116339 CBZQHICWBVVOJL-GHSBBIOCSA-N 334.467 4.192 30 40 EIEB CCCCC(=O)Nc1cccc(NC(=O)c2ccc(C#N)cc2F)c1 14258450 WBNKFVJGHMNTDL-UHFFFAOYSA-N 339.370 4.078 30 40 EIEB C[C@@H]1CCCCN1CCC(=O)Nc1sc2c(c1C#N)CCCCC2 16338579 WUFGSBIPYGSCHE-CQSZACIVSA-N 345.512 4.092 30 40 EIEB CN(Cc1ccc(Cl)cc1Cl)C(=O)NCC#Cc1ccccc1 40071268 WECMMHZPJZLIQP-UHFFFAOYSA-N 347.245 4.187 30 40 EIEB Cc1cccc([N+](C)(C)CC(=O)O[C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)c1 102924624 BSILEBYFERYZSV-MDKPJZGXSA-N 330.492 4.320 30 40 EIEB CC1(C)[C@@H]2CC[C@]1(C)C/C2=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 104191449 BSYMUVFXIGDNNZ-IRBXXKFKSA-N 332.360 4.117 30 40 EIEB Cc1nc2c([nH]c3ccccc32)c(=O)n1/N=C/C1=C[C@@H]2C[C@H](C1)C2(C)C 4039556 XCDLXQVGAYUAQQ-LSICZSIJSA-N 346.434 4.013 30 40 EIEB CCCCC[C@@H]1CC=C[C@@H](NC(=O)OCc2ccccc2)[C@@H]1C=O 5783300 RHRJZMVAROPEFG-GUDVDZBRSA-N 329.440 4.253 30 40 EIEB CC(C)c1nnc(SCc2ccccc2C#N)n1Cc1ccco1 10934334 UZXSPVGVWLLICH-UHFFFAOYSA-N 338.436 4.207 30 40 EIEB Cc1noc2c1[C@H](C(C)C)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 20733010 AFHHHLFGAJOBGJ-DYVFJYSZSA-N 338.407 4.255 30 40 EIEB C=CCC(CC=C)C(=O)Nc1ccc(C)c(NC(=O)c2ccncc2)c1 89646864 NVTDVZNGTSQFLA-UHFFFAOYSA-N 349.434 4.349 30 40 EIEB N#Cc1ccc(NCc2ccc(-n3ccnc3)cc2)c(C(F)(F)F)c1 95949748 BEFXPHUMHVSZAM-UHFFFAOYSA-N 342.324 4.375 30 40 EIEB COc1cc(/C=N\O)ccc1OCc1c(Cl)cccc1Cl 103148997 QYFUTHPMDGRZPE-LSCVHKIXSA-N 326.179 4.389 30 40 EIEB C=CCOC(=O)c1ccc(OC)c(OCc2ccc(Cl)cc2)c1 216804743 ZPWDEUAHQOZXRJ-UHFFFAOYSA-N 332.783 4.270 30 40 EIEB C#CCOc1c(Cl)cc(CNc2ccc(OC)cc2)cc1OCC 409112417 GJINCOAJYINOKP-UHFFFAOYSA-N 345.826 4.371 30 40 EIEB Cn1c(=S)n(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c2ccccc21 531035 VCTXFACXHPNXHM-RQZCQDPDSA-N 346.799 4.153 30 40 EIEB N#Cc1ccc(-c2ccc(OC(=O)c3ccc4c(c3)OCO4)cc2)cc1 3291740 LRDYFXHBBOWYNL-UHFFFAOYSA-N 343.338 4.173 30 40 EIEB COc1ccccc1/C=N/Nc1cc(Cl)nc(-c2ccccc2)n1 4713150 UTGZURNWLISXEH-UDWIEESQSA-N 338.798 4.252 30 40 EIEB O=C(O)c1cccc(N/N=C/c2ccc(OCc3ccccc3)cc2)c1 4925475 URJQVBJZSZCAEM-HYARGMPZSA-N 346.386 4.410 30 40 EIEB CCOc1ccc(C(C)=O)cc1COc1ccc(C#N)cc1Cl 7856544 DKDLKFDCYPBDFA-UHFFFAOYSA-N 329.783 4.392 30 40 EIEB N#Cc1cccc(C(=O)Nc2ccc(SCc3cccnc3)cc2)c1 14704826 ODKOPEKFCWQPIX-UHFFFAOYSA-N 345.427 4.498 30 40 EIEB C[C@@H]1CCCN(Cc2c(O)ccc3c2O/C(=C\c2ccccc2)C3=O)C1 22625686 VUSYPEUNWOSRBV-GEYIUBJWSA-N 349.430 4.240 30 40 EIEB biogenic N#C[C@H](C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccccn1 70032721 MZANEIGGLAHDEH-UPJWGTAASA-N 331.202 4.368 30 40 EIEB Cc1csc(Sc2ccc(NC(=O)NC[C@@H](C)C#N)c(C)c2)n1 89589182 VONVTUKPEBDTBP-JTQLQIEISA-N 346.481 4.192 30 40 EIEB CCNc1ccc(C#N)cc1NCc1nnc(-c2ccccc2)s1 95944889 OCUOLDLLZPLJMQ-UHFFFAOYSA-N 335.436 4.121 30 40 EIEB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1SCCC#N 95953579 AGNSDHYICSIPER-ZDUSSCGKSA-N 344.411 4.237 30 40 EIEB C=CCOc1cccc(NC(=O)CCc2ccc(OC)c(C)c2)c1 225266877 ULABSGHHSWRGNA-UHFFFAOYSA-N 325.408 4.140 30 40 EIEB CC[C@@H](C)Oc1ccc(NC(=O)C(Cl)(Cl)Cl)c(C#N)c1 225784198 WQFJZXWOONCPLO-MRVPVSSYSA-N 335.618 4.044 30 40 EIEB CC[C@H](C)c1ccc(S(=O)(=O)N/N=C(\C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 245226440 XDNZAFQXRHXLSR-ZJRPSRRKSA-N 348.512 4.291 30 40 EIEB C=CCOc1ccc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc1OC 409010951 DYGIAMKWGBZYTM-PILJQMSFSA-N 347.436 4.095 30 40 EIEB C#CCOc1ccc(CNc2ccc(OC)cc2)cc1Br 409122258 ZSIGNNKUDDNRTC-UHFFFAOYSA-N 346.224 4.082 30 40 EIEB CN(C)c1ccc(/C=C2\Cc3ccccc3C2=O)cc1Br 1628753 FUMBCVQBUYLADV-NTEUORMPSA-N 342.236 4.338 30 40 EIEB O=C(C[n+]1cc(-c2ccccc2)n2c1CCCCC2)c1ccccc1 3212788 XOZBRZSGEZQKOY-UHFFFAOYSA-N 331.439 4.052 30 40 EIEB C#CCOc1ccc2c(c1)c(C(=O)OCC)c(C)n2Cc1ccccc1 3772582 PRPJGSCISKJBIK-UHFFFAOYSA-N 347.414 4.187 30 40 EIEB N/C(Cc1ccc(Cl)cc1)=N\OC(=O)c1ccc2ccccc2c1 4904313 GEWWLRYGMYJUOD-UHFFFAOYSA-N 338.794 4.165 30 40 EIEB CCOc1ccccc1/C=N/Nc1ncnc2sc(C)c(C)c12 5053859 RKDMSMJFKUCXRN-AWQFTUOYSA-N 326.425 4.153 30 40 EIEB N#Cc1c(NC(=O)CCN2CCCCCC2)sc2c1CCCCC2 8390687 PZNMTQLEVBYFEE-UHFFFAOYSA-N 345.512 4.093 30 40 EIEB CCc1ccc2c(c1)/C(=N/Nc1ccc(Cl)cc1Cl)C(=O)N2 8446462 SMFVVQYCOYIWOO-UHFFFAOYSA-N 334.206 4.324 30 40 EIEB C[C@H](N/N=C(\S)N(C)C1CCCCC1)c1nccc2ccccc12 8659478 JFNYLBLSKQLAQP-AWEZNQCLSA-N 342.512 4.351 30 40 EIEB C[C@H](NC(=O)[C@@H](C)Oc1ccc(C#N)cc1)c1ccc2ccccc2c1 12926543 KOAQSSKRLBZIDX-JKSUJKDBSA-N 344.414 4.356 30 40 EIEB Cc1sc2ncnc(SCC(=O)c3ccc(C#N)cc3)c2c1C 14137686 HMEXYKSFNWPRBT-UHFFFAOYSA-N 339.445 4.155 30 40 EIEB C=CC/N=C1\S/C(=C\c2ccccc2O)C(=O)N1C1CCCCC1 17084807 PVBOCTZTXGZIFX-CJGMICOPSA-N 342.464 4.183 30 40 EIEB N#C[C@@H](C(=O)c1csc(-c2ccccc2Cl)n1)c1ccccn1 67601501 WJQKWCTXWHWMFA-GFCCVEGCSA-N 339.807 4.349 30 40 EIEB C[C@H](NC(=O)Cc1ccc(C#N)cc1)c1nc(-c2ccccc2)cs1 69569426 RNLXXTQLDGOALG-AWEZNQCLSA-N 347.443 4.102 30 40 EIEB O=C(/C(=C/c1ccncc1)c1nc2ccccc2[nH]1)c1ccccc1 73664166 VJDSCZZKEDUFJY-VKAVYKQESA-N 325.371 4.381 30 40 EIEB CN(C)[C@H](CNc1ccc(C#N)c(C(F)(F)F)c1)c1ccccc1 78582879 VCLNUGFJAUYNBG-QGZVFWFLSA-N 333.357 4.292 30 40 EIEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H]1C[C@@H]1c1ccccc1 98055442 UZPYAKQOLYAZDE-GECXBNKPSA-N 340.339 4.095 30 40 EIEB C=CCO/N=C(/CCC)C1C(=O)CC(C[C@@H](C)SCC)CC1=O 100683808 JMZIBZMWNVZULD-RNYLOSHSSA-N 339.501 4.041 30 40 EIEB C=CCN(c1c(C)cccc1C)S(=O)(=O)c1ccc(OC)c(C)c1 224633256 MNFVOZPUFNAYCG-UHFFFAOYSA-N 345.464 4.002 30 40 EIEB CO/C=C1\C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@H](O)CC[C@H]32)CC1=O 245241466 FFQATBWNYDFCPD-TWJIPNQPSA-N 332.484 4.099 30 40 EIEB Cc1cc([N+](=O)[O-])ccc1/N=C\c1ccc(N2CCCC2)c(F)c1 409070977 HRLFVKGDNKZPKA-NDENLUEZSA-N 327.359 4.393 30 40 EIEB CCCc1ccc(O)c(/N=C/c2cc([N+](=O)[O-])cc(OCC)c2O)c1 1924036 HBJBSSYSCMUQFR-YBFXNURJSA-N 344.367 4.108 30 40 EIEB N#Cc1cccc(OCC(=O)Nc2cccc(Oc3ccccc3)c2)c1 3408402 NXSDCAKWAFZLLO-UHFFFAOYSA-N 344.370 4.368 30 40 EIEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N(C)Cc1ccc2ccccc2c1 12986439 NCLKTOKAMHGBRR-INIZCTEOSA-N 344.414 4.137 30 40 EIEB N#Cc1c(Cl)nsc1NCCc1ccc(C(F)(F)F)cc1 84398123 HRNYBPCTVPYQBW-UHFFFAOYSA-N 331.750 4.342 30 40 EIEB COc1cccc(N/N=C(\C)c2nc3ccccc3n2C(F)F)c1 98042521 BPMWQMWMXPGHAF-SRZZPIQSSA-N 330.338 4.276 30 40 EIEB C/C(=N\Nc1cccc2c1CCCC2)c1ccc2c(c1)CCC(=O)N2 98055027 HAFMRKLRQUVDAE-OEAKJJBVSA-N 333.435 4.286 30 40 EIEB CN(C)/C=C1/C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118929910 WUYVHGRKMIJRTA-RVDANEQRSA-N 345.527 4.015 30 40 EIEB CC(C)N(Cc1ccc(C#N)cc1)C(=O)[C@@H]1CCC(=O)c2ccccc21 284112135 YTDZKKCKJDMIDZ-HXUWFJFHSA-N 346.430 4.056 30 40 EIEB CCCCCCCc1nnc(SCC(=O)Nc2ccccc2)n1C 408560068 BSTIXTJJCYKVBQ-UHFFFAOYSA-N 346.500 4.059 30 40 EIEB O=C(c1ccc(F)cc1Cl)C(F)(F)C(F)(F)C(F)(F)F 575360975 XHCGVMPNDIUOAZ-UHFFFAOYSA-N 326.570 4.495 30 40 EIEB N#Cc1cccc(C2(NC(=O)c3coc(C4CCCCC4)n3)CC2)c1 614419168 YFOURKSVZVISQC-UHFFFAOYSA-N 335.407 4.013 30 40 EIEB N#Cc1ccccc1OCC(F)(F)C(F)(F)C(F)(F)C(F)F 1565672465 GUDGEEWRDKRCSS-UHFFFAOYSA-N 333.178 4.108 30 40 EIEB COc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1OC 58394 ZGVXXALFJHOOBW-QGMBQPNBSA-N 326.179 4.467 30 40 EIEB CC[C@H](Sc1nc2ccccc2o1)C(=O)Nc1ccccc1C#N 76507 PISBOQDQIZCBJB-INIZCTEOSA-N 337.404 4.209 30 40 EIEB N#CCc1ccc(OC(=O)c2c(C(F)(F)F)ccnc2Cl)cc1 163270 ZZRUWDBGRQFVOO-UHFFFAOYSA-N 340.688 4.039 30 40 EIEB C=CCc1cc(C(=O)Nc2ccc(OC(C)C)cc2)ccc1OC 14396390 JNHXCSUIJIHWMI-UHFFFAOYSA-N 325.408 4.463 30 40 EIEB CCOC(=O)c1c(/N=C/Nc2ccccc2OC)sc(C)c1C 18192615 UPQXZIGHEVSPQC-UHFFFAOYSA-N 332.425 4.322 30 40 EIEB CCCCCCCC1=NN2C(=N)/C(=C/c3ccco3)C(=O)N=C2S1 33354101 PHZBHOFQWVWWAJ-DTIOJQSLSA-N 344.440 4.259 30 40 EIEB COc1ccc(/C=C\C(=O)c2c(OC)cc3occc3c2OC)cc1 33369238 RRUROGXKDDNSPL-TWGQIWQCSA-N 338.359 4.355 30 40 EIEB CCCCOc1ccc(NC(=O)[C@@](C)(OCCC)C2CC2)cc1C#N 225858327 KABBFNKMKQCLBN-FQEVSTJZSA-N 344.455 4.271 30 40 EIEB C=CCOc1ccc(C(=O)Nc2cc(F)ccc2C)cc1OCC 408618293 FXAWILNLSARNEY-UHFFFAOYSA-N 329.371 4.350 30 40 EIEB C=CCOc1ccc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1OC 409010950 DYGIAMKWGBZYTM-JASJWYONSA-N 347.436 4.095 30 40 EIEB C=CC[n+]1ccc(COC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 480186 BSBWCTMDJDFYOV-UHFFFAOYSA-O 338.214 4.216 30 40 EIEB COc1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1Cl 566916 YFVRINFGYKJTBF-UHFFFAOYSA-N 332.812 4.023 30 40 EIEB O=C(C[n+]1ccc(CCc2c[nH]c3ccccc23)cc1)c1ccccc1 2557784 DGVQHHKBWYKDOG-UHFFFAOYSA-N 341.434 4.124 30 40 EIEB BrC(/C=N/Nc1nc2ccccc2[nH]1)=C/c1ccccc1 3315999 VPAZIWAOGWZELX-HWVXOFFASA-N 341.212 4.397 30 40 EIEB CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 6294211 ITBILPQPDBTQNN-SFHVURJKSA-N 335.403 4.065 30 40 EIEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2CN/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C 100363293 ZXGQKKRELFYMDK-JTMIOLPZSA-N 343.511 4.127 30 40 EIEB CCc1ccccc1/N=C1\S/C(=C/c2ccccc2O)C(=O)N1C 408916158 VIIBNQQNKHUXCQ-QHHAONBESA-N 338.432 4.188 30 40 EIEB O=C1CCCC2=C1[C@H](c1ccccc1)CC(=O)N2c1ccc(F)cc1 107121 BXMIEVWHYTVSSY-KRWDZBQOSA-N 335.378 4.353 30 40 EIEB COc1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1Cl 566948 OMMQNKNYTBOYAB-UHFFFAOYSA-N 346.839 4.413 30 40 EIEB N#CCCSc1nnc(-c2ccc(F)cc2)n1-c1ccc(F)cc1 4405158 MJLATMRHXUCQIH-UHFFFAOYSA-N 342.374 4.218 30 40 EIEB CCn1cc(/C=C2/Oc3cc(OC)ccc3C2=O)c2cc(OC)ccc21 8765372 DQIPDRNISGKCON-AWQFTUOYSA-N 349.386 4.295 30 40 EIEB biogenic COc1cc(C#N)ccc1O[C@@H](C)c1nnc(-c2ccc(C)cc2)o1 12811184 OUCYCXMEEUBGFN-ZDUSSCGKSA-N 335.363 4.065 30 40 EIEB COc1ccc(/C(C)=N/Nc2nc3ccccc3s2)cc1[N+](=O)[O-] 14408455 PCMZOWDOKGFEMR-VCHYOVAHSA-N 342.380 4.049 30 40 EIEB CC(C)COc1ccccc1/C=N/NC(=S)Nc1ccccc1 33690404 DQYWNGNFNPUIRF-XDHOZWIPSA-N 327.453 4.042 30 40 EIEB C[C@]12CN(C(=O)c3cccc4ccccc34)[C@]3(C#N)C[C@H]1CC[C@]23C 35986569 PJPACOVDFWGWEC-ZJMJOCHXSA-N 330.431 4.384 30 40 EIEB Cc1ccc(CC/C(O)=N/c2nc(C(F)(F)F)n[nH]2)cc1Cl 36714286 AGAFIGKNWVCCLX-UHFFFAOYSA-N 332.713 4.006 30 40 EIEB CCCCCCCC[C@H](O)[C@H](O)CCCCCCCC(=O)OC 85603888 RITHLQKJQSKUAO-ZWKOTPCHSA-N 330.509 4.363 30 40 EIEB in-vitro C[C@@H](/C(O)=N/c1ncn[nH]1)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 95480567 JCQDDHQHPPQJAA-SECBINFHSA-N 339.786 4.484 30 40 EIEB C=CCOc1cccc(NC(=O)COc2ccc3c(c2)CCCC3)c1 222591233 CWFHLXCBFGOLGO-UHFFFAOYSA-N 337.419 4.148 30 40 EIEB Cc1ccc(C)c(/N=C\c2ccc(OCC(=O)OC(C)C)cc2)c1 409187305 ORKNYIKBRBYHHT-MTJSOVHGSA-N 325.408 4.384 30 40 EIEB Cc1c(C#N)c(SCC(=O)c2ccc(F)cc2)nc2c1CCCC2 93290 FXEUOOJJEYVXEH-UHFFFAOYSA-N 340.423 4.255 30 40 EIEB C=C(C)CSc1nnc2c3c4c(sc3nc(C)n12)CCCC4 1245578 JHGLYMGQKUGOBA-UHFFFAOYSA-N 330.482 4.194 30 40 EIEB COc1ccc([C@H]2CC(=O)C=C3c4ccc(OC)cc4CC[C@@H]32)cc1 1556394 QFYSSUQEOPOWJN-NHCUHLMSSA-N 334.415 4.406 30 40 EIEB C#C[C@]1(O)CC[C@H]2[C@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C 3881956 POZRVZJJTULAOH-AUHDTZKSSA-N 337.463 4.221 30 40 EIEB in-man Cc1cc2nnc(SCc3ccc(C#N)cc3)n2c2ccccc12 4843528 NCEOXCAPXGJTCW-UHFFFAOYSA-N 330.416 4.355 30 40 EIEB Brc1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1 5740789 DDVAQRSYHOXHBC-CPNJWEJPSA-N 345.240 4.036 30 40 EIEB C/C(=N\OCC(=O)N1c2ccccc2C[C@@H]1C)c1cc2ccccc2o1 7141001 AYKFNBFCLWVPEF-UGHXVNEISA-N 348.402 4.151 30 40 EIEB COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(C)C2=O)cc1C 17154994 BTMYJPGCYQWKEI-KFBYJWCXSA-N 338.432 4.237 30 40 EIEB C[C@@H](Oc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1)C(=O)O 21334284 WFGGHMOHEBASTO-SBKJXLNCSA-N 330.767 4.088 30 40 EIEB CCNC(=S)N/N=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 33642621 QFWVKKUWUPLIIK-LSCVHKIXSA-N 342.251 4.071 30 40 EIEB CCCCCCCCCCCCCC[C@@H](C(=O)O)S(=O)(=O)O 59726473 CJAJEZSCULAKCB-HNNXBMFYSA-N 336.494 4.419 30 40 EIEB Cc1ccc(C/C(O)=N/S(=O)(=O)c2cc(C(C)(C)C)ccc2C)o1 95444281 JZBAYYMBKNUUDL-UHFFFAOYSA-N 349.452 4.082 30 40 EIEB Oc1ccc(Br)cc1/C=N\c1cccc2cccnc12 104211763 PRMRIQSTCMMWGE-GRSHGNNSSA-N 327.181 4.454 30 40 EIEB C[C@H](Oc1cccc2c1CCCC2)C(=O)Nc1ccc(CC#N)cc1 222866376 NZZKWQGCWFZBON-HNNXBMFYSA-N 334.419 4.037 30 40 EIEB CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3[C@H](C)CC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]12C 263599359 IVCRCPJOLWECJU-OHGVMMJWSA-N 330.468 4.306 30 40 EIEB N#Cc1c(-c2cc3c(cc2Cl)OCO3)c(-c2ccccc2)c[nH]c1=N 408978344 IIKZGTPMGOBBLO-UHFFFAOYSA-N 349.777 4.082 30 40 EIEB COC(=O)c1ccc(/N=C/c2ccc(N3CCCC3)c(F)c2)c(C)c1 409100927 XGYNZDXRSAFRME-LPYMAVHISA-N 340.398 4.272 30 40 EIEB C[C@H](OC(=O)c1cccc(C#N)c1)C(=O)c1ccc(C(C)(C)C)cc1 3404965 ZLTKXMDXDZTQMP-AWEZNQCLSA-N 335.403 4.284 30 40 EIEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OC)cc3)S2)cc1 5376412 QFBGINAIZZUZIV-ATVHPVEESA-N 338.432 4.149 30 40 EIEB Oc1ccc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)c(O)c1O 5560504 ZOEQEOSCNGACGF-YAXRCOADSA-N 347.585 4.210 30 40 EIEB COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCC(C)C 6649261 MXTXJRPFPIBEBI-ONNFQVAWSA-N 326.392 4.332 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2)C[C@@H]1c1ccc(C)cc1 6892027 MEQUMZWBOYZVSD-CTNGQTDRSA-N 334.415 4.314 30 40 EIEB N#Cc1ccsc1NC(=O)COc1ccccc1Cc1ccccc1 7778626 GJLAHARDNYXMRF-UHFFFAOYSA-N 348.427 4.228 30 40 EIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCc4ccccc4)[C@H]3C[C@@H]12 27436594 MJVYKYYKLLTUEQ-VRRLNDPFSA-N 339.479 4.090 30 40 EIEB biogenic Cc1cccc(/C=C/C(=O)Nc2cccc(C#Cc3ccccn3)c2)c1 70007221 DLJYEFFDBTWIMU-WYMLVPIESA-N 338.410 4.442 30 40 EIEB COC(=O)c1cc(SCc2cc(C#N)ccc2F)ccc1Cl 75109008 UVHKZPYLSNPHFN-UHFFFAOYSA-N 335.787 4.430 30 40 EIEB CSc1ccc(C=NN2CCN(c3ccc(Cl)cc3)CC2)cc1 253617022 YWCRLIIOCRMGKK-UHFFFAOYSA-N 345.899 4.218 30 40 EIEB Cc1ccc(C)c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c1 5541925 BLZFKWOUINXYAK-CAOOACKPSA-N 349.184 4.430 30 40 EIEB O=C1ON=C(c2cccc3ccccc23)/C1=C/c1cccc([N+](=O)[O-])c1 5876344 LCEGZZHHMVJCTI-PDGQHHTCSA-N 344.326 4.093 30 40 EIEB COc1cc(C#N)ccc1O[C@H](C)c1nc2ccccc2n1C(F)F 8719844 XIGXQDMVKGDFJX-LLVKDONJSA-N 343.333 4.452 30 40 EIEB Cc1ccc(/C=N\Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 31854389 QEBKHCYXCPPZJS-ZDLGFXPLSA-N 338.392 4.473 30 40 EIEB N#CCCN(Cc1cccnc1)C(=O)CCc1ccc2ccccc2c1 69510448 GNNGDWLIXUMKRM-UHFFFAOYSA-N 343.430 4.110 30 40 EIEB CCc1c(C#N)c(N)c2c(N)c(C(=O)c3ccccc3)sc2c1C 1584222 XGIQOFGDZPLEFI-UHFFFAOYSA-N 335.432 4.039 30 40 EIEB CN1C(=O)/C(=N\N(c2ccccc2)c2ccccc2)c2ccccc21 4611078 GBHDVBKJGALDHX-XDOYNYLZSA-N 327.387 4.205 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C2\CCC[C@@H]3CCCC[C@H]23)c([N+](=O)[O-])c1 5733753 QXHASNYQLHTHPM-BXEXVLECSA-N 332.360 4.261 30 40 EIEB C=CCNc1ncc(-c2ccc3c(c2)OCO3)c(-c2cccs2)n1 12186414 FXTUNDWJLOLCPH-UHFFFAOYSA-N 337.404 4.199 30 40 EIEB CCOC(=O)[C@@H]1CCCN(Cc2ccc(-c3ccccc3C#N)cc2)C1 14855717 ZNLFBRMABXXWFC-HXUWFJFHSA-N 348.446 4.000 30 40 EIEB CCc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccc(OC)cc1 19832443 SDQKXWCYPYOEDQ-UHFFFAOYSA-N 329.403 4.440 30 40 EIEB CCOc1cccc([C@H]2C(C(C)=O)=C(C)Nc3nc4ccccc4n32)c1 20797234 ROBGSIZTBZYZTN-FQEVSTJZSA-N 347.418 4.313 30 40 EIEB COc1ccc(C(=O)[C@H](C#N)c2ccccn2)cc1-c1ccccc1 51898258 QDJLTGQIEZSAEQ-GOSISDBHSA-N 328.371 4.247 30 40 EIEB C[C@H]1CCc2c(sc(NC(=O)c3cccc(F)c3F)c2C#N)C1 484157 QGSNKRHSQSWXEB-VIFPVBQESA-N 332.375 4.275 30 40 EIEB Cc1cc(C)c(C#N)c(SCC(=O)c2c(C)[nH]c3ccccc23)n1 1465366 VLMDOPLVMIHCRX-UHFFFAOYSA-N 335.432 4.335 30 40 EIEB Sc1nnc(-c2ccc(Cl)cc2)n1/N=C\C=C\c1ccccc1 2284373 SNYLSSXZGDASSB-QIFQMNRVSA-N 340.839 4.435 30 40 EIEB COc1ccccc1C(=O)O/N=C/c1c(Cl)n(C)c2ccccc12 4051497 KJFJYIXBUSYILO-RGVLZGJSSA-N 342.782 4.031 30 40 EIEB O=C(O)c1cc(N/N=C/c2c(O)ccc3ccccc23)ccc1Cl 4921993 OJKPDYDBMWJLBY-KEBDBYFISA-N 340.766 4.343 30 40 EIEB COc1ccccc1C[C@@H](C#N)C(=O)Nc1cccc(C(F)(F)F)c1 57523286 BXQIPNRHNFQLOW-ZDUSSCGKSA-N 348.324 4.035 30 40 EIEB COc1ccc(C[C@H](C#N)C(=O)Nc2cccc3ccccc23)cc1 57525060 QQVJOSLLVHUIHZ-QGZVFWFLSA-N 330.387 4.169 30 40 EIEB O=C1C[C@H](c2cccc(Cl)c2)CC2=N[C@@H]3CCCC[C@@H]3NC=C12 59349330 XPZRWRFTSAZIRS-XOKHGSTOSA-N 328.843 4.026 30 40 EIEB Cc1cc(OCc2cccc(C#N)c2)ccc1NC(=O)N(C)C1CC1 77442950 SINWDWLFZSVAMQ-UHFFFAOYSA-N 335.407 4.072 30 40 EIEB O=C(/C=C\Nc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 103760434 KTMQFXFUQCDCBG-KTKRTIGZSA-N 347.168 4.166 30 40 EIEB CCCc1nc(SCc2cccc3ccccc23)nc(N)c1C#N 225892126 NCEVWAMZEOXCBR-UHFFFAOYSA-N 334.448 4.328 30 40 EIEB C#CCOc1ccc(CNc2ccccc2C)cc1Br 409111845 DGRGQXZXUJUAQD-UHFFFAOYSA-N 330.225 4.382 30 40 EIEB N#Cc1cc2c(nc1SCc1ccc(Br)cc1)CCC2 80922 CKSUVYJFIXDPPF-UHFFFAOYSA-N 345.265 4.497 30 40 EIEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCO3)c2C#N)C1 1516937 TWPGHZAHELCUPH-WFASDCNBSA-N 346.496 4.278 30 40 EIEB O=C(/C(=C/c1ccncc1)n1ccnc1)c1ccc(Cl)cc1Cl 4730575 GPZVFSLDPWOWKY-SXGWCWSVSA-N 344.201 4.466 30 40 EIEB N#Cc1ccc(-c2ccccn2)nc1SCCOc1ccccc1 9303970 XLQJNGSXVWWBOB-UHFFFAOYSA-N 333.416 4.186 30 40 EIEB Fc1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)cc1 13496527 RVLXBSYISIMSQS-QGMBQPNBSA-N 342.226 4.453 30 40 EIEB Cc1nc(C)c(-c2nnc(SCc3cc(C#N)ccc3F)o2)s1 43794947 GITHHXKZWHCRFH-UHFFFAOYSA-N 346.412 4.113 30 40 EIEB Cn1ncc2c1CC/C(=C/c1cccc(Oc3ccccc3)c1)C2=O 60774056 VRCXNXSGMDSGNQ-VBKFSLOCSA-N 330.387 4.425 30 40 EIEB CCCO[C@@](C)(CC)C(=O)Nc1ccc(OCC(C)C)cc1C#N 225839645 XAXSMITZABDHSV-IBGZPJMESA-N 332.444 4.127 30 40 EIEB N#CC1(c2ccccc2)CCN(c2cc(C(F)(F)F)ccn2)CC1 1888910680 OPTBOCMOJUNKBT-UHFFFAOYSA-N 331.341 4.162 30 40 EIEB COc1ccc([C@@H](C#N)N2N=C(C)C[C@@H]2c2ccccc2)cc1OC 227407 VEBXWEIDCNURCO-QZTJIDSGSA-N 335.407 4.091 30 40 EIEB CCc1ccc(OCC(=O)[C@@H](C#N)c2nc3ccccc3s2)cc1 2660068 RAKOIKLREQIEJF-OAHLLOKOSA-N 336.416 4.114 30 40 EIEB Cc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4)ccc3C2=O)o1 13769047 GFMXPABUGXOBSF-UNOMPAQXSA-N 346.338 4.423 30 40 EIEB COc1ccc([C@@H](Nc2ccc([N+](=O)[O-])cc2C#N)C(C)C)cc1 21673753 BQJZJTLIJFFAKL-SFHVURJKSA-N 325.368 4.284 30 40 EIEB O=C(/C=C/c1ccccc1OCc1cccnc1)c1ccc(O)cc1 44012717 MBSKSQYTVAXNLG-FMIVXFBMSA-N 331.371 4.262 30 40 EIEB C#CCN(C[C@H]1CCCO1)C(=O)Nc1ccccc1-c1cccs1 72268179 QATGOZOXRMCNSO-OAHLLOKOSA-N 340.448 4.061 30 40 EIEB Fc1c(F)c(F)c(OC(F)(F)[C@H](F)C(F)(F)F)c(F)c1F 95686655 FTDFREVZBJMTTE-SSDOTTSWSA-N 334.084 4.254 30 40 EIEB in-vitro CCOc1ccc(C(=O)Nc2sc3c(c2C#N)C[C@@H](C)CC3)cc1 1518235 RVODWYHCZBEJPK-LBPRGKRZSA-N 340.448 4.396 30 40 EIEB COC[C@H]1O[C@@]1(C(=O)c1ccccc1Cl)c1ccccc1Cl 1701459 BSDRRYYJSZPMDR-WBVHZDCISA-N 337.202 4.117 30 40 EIEB O=C(Nc1ccccc1C(F)(F)F)C(C(F)(F)F)C(F)(F)F 3188764 PDMRRHFTUZDGEC-UHFFFAOYSA-N 339.157 4.385 30 40 EIEB biogenic CN(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1)C2=O 5143148 NBQHFXMGKJVJOT-SXGWCWSVSA-N 343.766 4.017 30 40 EIEB CC(C)(C)c1ccc(C(=O)/C=C2\NCCc3cc4c(cc32)OCO4)cc1 5428267 BQYUYNSIHNXUBN-PDGQHHTCSA-N 349.430 4.082 30 40 EIEB CC(C)=NOC(=O)c1cn(-c2ccccc2)nc1-c1cccs1 5859441 UKXSQGSVVYOJHL-UHFFFAOYSA-N 325.393 4.153 30 40 EIEB CC1=C(C(=O)/C=C/c2ccc(C)cc2)[C@H](c2ccccc2)NC(=O)N1C 12391159 JHMXYRYPVCKRKS-ARKBFRDHSA-N 346.430 4.248 30 40 EIEB CC(=O)[C@]12O[C@]1(C)C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 118916498 LMVLICSGVDWDSM-ATSDDLQCSA-N 344.495 4.037 30 40 EIEB CCCCOc1ccc(NC(=O)[C@@](C)(CC(C)C)OC)c(C#N)c1 225793747 DSJNUOYMVHWUSP-LJQANCHMSA-N 332.444 4.127 30 40 EIEB CC1=NOC(=O)/C1=C/c1ccccc1OCc1ccc(Cl)cc1 408937056 HPYLGLRACSXVKW-MHWRWJLKSA-N 327.767 4.235 30 40 EIEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(O)cc1 409288766 JDYXKLOZSMEBBY-UHFFFAOYSA-N 347.418 4.032 30 40 EIEB CC/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(OC(F)F)cc1 4864348 PCCCWEHLEPVNQB-LPYMAVHISA-N 330.338 4.391 30 40 EIEB O=[N+]([O-])c1ccc(/C=N/Nc2cc(C(F)(F)F)ccc2Cl)o1 4984831 QYGJHIFZLSWCAV-UBKPWBPPSA-N 333.653 4.306 30 40 EIEB COc1cc(/C=C/C(=O)c2ccc(Cl)s2)cc(OC)c1OC 5128662 UOVXDRKFONQFJN-SNAWJCMRSA-N 338.812 4.323 30 40 EIEB N#Cc1c(NC(=O)COc2cccc3ccccc23)sc2c1CCC2 14258584 DMFQSVTYTWBDGO-UHFFFAOYSA-N 348.427 4.279 30 40 EIEB C(=N\Nc1c2c(nc3ccccc13)CCCC2)\c1ccc2c(c1)OCO2 31769295 HOIYGEMGNXZXOH-UUYOSTAYSA-N 345.402 4.288 30 40 EIEB Cc1nnc([C@@H](C)Nc2ccc(OCc3cccc(C#N)c3)cc2)o1 79030559 KUFADZZBRMMSPV-CYBMUJFWSA-N 334.379 4.002 30 40 EIEB C#C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1N(C)C 118924252 ZOWVLJRMRYFRHP-UDMLLNBBSA-N 339.523 4.308 30 40 EIEB N#C[C@H](C(=O)c1cccc(Cl)c1)c1nc(-c2ccncc2)cs1 128838174 HTVLXSQZWVJQLX-CQSZACIVSA-N 339.807 4.349 30 40 EIEB O=C(/C=C/c1cccc(I)c1)c1ccccc1 207471755 NVSMWGAJOJZQAA-MDZDMXLPSA-N 334.156 4.187 30 40 EIEB C=CCN(c1ccccc1CC)S(=O)(=O)c1ccc(OCC)cc1 224580506 VPBZIPBOWAXYLY-UHFFFAOYSA-N 345.464 4.029 30 40 EIEB CC(C)Oc1ccccc1/C=N\c1sc2c(c1C#N)CCN(C)C2 408600527 CMLLAJBQIZYZIY-NHDPSOOVSA-N 339.464 4.145 30 40 EIEB N#CCOc1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3C=CC[C@@H]32)cc1 408736232 MTTKLYYZCDWPQE-UWVAXJGDSA-N 347.374 4.324 30 40 EIEB N#Cc1ccccc1-c1ccc(/C=N/Nc2nc3ccccc3[nH]2)o1 409036082 KJRDBPNBWMMWCT-CIAFOILYSA-N 327.347 4.141 30 40 EIEB C[C@H](O)c1cccc(N/C=C/C(=O)c2cccc(Br)c2)c1 409055720 PMEXYOCBYMYTOJ-BCPZQOPPSA-N 346.224 4.311 30 40 EIEB Sc1nnc(-c2ccc(Cl)cc2)n1/N=C\c1ccccc1Cl 2308126 UPKZPSWHNGTULU-NVMNQCDNSA-N 349.246 4.423 30 40 EIEB COc1cc(/C=N\N=C(/C)c2ccc(C)cc2C)cc(OC)c1OC 5328258 KRLKPVGXGNSUPE-KOSZMFIRSA-N 340.423 4.172 30 40 EIEB C=CCOc1cc2c(cc1[C@@H](C)c1ccc(OC)c(OC)c1)OCO2 6437368 PNFILQBNPKWFFI-ZDUSSCGKSA-N 342.391 4.149 30 40 EIEB C=CCOc1ccc(NC(=O)COc2ccccc2C(C)C)cc1 8104177 JIRANZKHENVONH-UHFFFAOYSA-N 325.408 4.392 30 40 EIEB Cc1csc([C@@H](C#N)C(=O)COc2c(Cl)cccc2Cl)n1 23105216 PRMFBAWTIMHTRU-VIFPVBQESA-N 341.219 4.014 30 40 EIEB CC(=O)O/N=C/c1ccc(-c2ccc(Cl)cc2Br)o1 85346675 HYVXRTFOYXBIPK-FRKPEAEDSA-N 342.576 4.260 30 40 EIEB CCCCCCCCCCCC(=O)Oc1cccc(-n2cnnn2)c1 100249964 XUIGNJAFWHNOEC-UHFFFAOYSA-N 344.459 4.489 30 40 EIEB CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@@H]2CN/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C 100363305 ZXGQKKRELFYMDK-JWYXDJAMSA-N 343.511 4.127 30 40 EIEB Cc1ncc(C(=O)[C@H](C#N)c2nc3ccccc3s2)c(C(C)C)n1 390834442 YWMSQHZPDQGQJW-LBPRGKRZSA-N 336.420 4.008 30 40 EIEB Cc1ccc2[nH]c3c(=O)n(/N=C/C4=CC[C@@H]5C[C@H]4C5(C)C)cnc3c2c1 5093045 QXUHLDTWQDGQDK-BLWJJMIHSA-N 346.434 4.013 30 40 EIEB CCc1ccc(N/N=C2\C(=O)Nc3ccc(C(F)(F)F)cc32)cc1 223747025 YLGPDFPMELPEMJ-UHFFFAOYSA-N 333.313 4.036 30 40 EIEB C/C(=N\OC(=O)NC1CCCCC1)c1ccc2ccccc2c1O 5370779 VEMRBVHKKZPGMW-FYJGNVAPSA-N 326.396 4.328 30 40 EIEB CC(=O)Oc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]21CO1 5640438 CMBIUIQSXCSGJQ-FDKIHUSFSA-N 326.436 4.237 30 40 EIEB CCc1cccc(/N=C2/C(=O)Nc3ccc(Br)cc32)c1 6179674 OGURLDCBRCJLDE-UHFFFAOYSA-N 329.197 4.084 30 40 EIEB Cc1ccc(C(=O)/C=C/c2cc3c(cc2Br)OCO3)cc1 7717907 FHDBNZKQCPPXOT-VOTSOKGWSA-N 345.192 4.382 30 40 EIEB N#Cc1ccc(NCC(=O)Nc2ccccc2Oc2ccccc2)cc1 15122390 INXRCURHDNJCRY-UHFFFAOYSA-N 343.386 4.401 30 40 EIEB Cc1nc(C(=O)N(c2ccc(F)cc2Cl)C(C)C)ccc1C#N 75140889 CSWSWLSYVNJBTQ-UHFFFAOYSA-N 331.778 4.109 30 40 EIEB CCN1/C(=C2\C(=O)c3ccccc3N2C(C)=O)C=Cc2ccccc21 101124600 GGIVVAGSTHQKSJ-FMQUCBEESA-N 330.387 4.001 30 40 EIEB C=CCOC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ccccc12 216941449 FNHDAQWJUAJWED-UHFFFAOYSA-N 334.331 4.153 30 40 EIEB N#Cc1cccc(Cn2cnc3sc(-c4ccccc4)cc3c2=O)c1 5320101 LEFPYPHMJYHYJL-UHFFFAOYSA-N 343.411 4.045 30 40 EIEB Cc1cc(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc2ccccc12 9470600 OOHYIRVNNIZAHS-IFXJQAMLSA-N 341.480 4.078 30 40 EIEB O=C1Nc2ccccc2/C1=N/c1ccc(Br)c(Cl)c1 12377199 KYVMMDAPOMJLIX-UHFFFAOYSA-N 335.588 4.175 30 40 EIEB CN(C)c1ccc(-c2c(C#N)c(N)c(C#N)c3c2CCCCCC3)cc1 16186516 STLPKUNZDBAMKX-UHFFFAOYSA-N 344.462 4.404 30 40 EIEB COP(=O)(OC)C(C)(C)C/C(C)=N/Nc1ccc([N+](=O)[O-])cc1 35146948 NMBLYNWECVNCBQ-RVDMUPIBSA-N 343.320 4.037 30 40 EIEB CC1(C)[C@H]2CC[C@@]1(C)C(=O)[C@@H]2C(=O)C(F)(F)C(F)(F)C(F)(F)F 100072074 PEWOESYEGLBLNR-CVJICSNFSA-N 348.258 4.030 30 40 EIEB CCc1sc(C(=O)[C@@H](C#N)C(=O)Nc2ccccc2Cl)cc1C 103504481 OVUIZVQTODAVLN-LLVKDONJSA-N 346.839 4.234 30 40 EIEB N#C[C@]1(Cl)C2c3ccccc3C(c3ccccc32)[C@@]1(Cl)C#N 255187333 CUQTXALVPLDJID-FOIPXRHGSA-N 325.198 4.280 30 40 EIEB O=C(O/N=C/c1c(-c2ccccc2)nc2sccn12)c1ccccc1 3029521 BEQWUMLZDPCETJ-DEDYPNTBSA-N 347.399 4.254 30 40 EIEB CCOc1ccc(/C=N/NCc2ccc(Cl)cc2)c(OCC)c1 10118850 IYOYWVABXHDDTN-FYJGNVAPSA-N 332.831 4.261 30 40 EIEB C=CCOc1ccccc1/C=C1\SC(N2CCCCCC2)=NC1=O 13370384 FWMGFUVLBHFNJA-VKAVYKQESA-N 342.464 4.098 30 40 EIEB COc1cc(C#N)ccc1OCc1cc(Br)ccc1F 19512247 USMBWDXFAKJWKC-UHFFFAOYSA-N 336.160 4.047 30 40 EIEB C[C@@H](C#N)CN(C)Cn1nc(-c2ccc(C(C)(C)C)cc2)oc1=S 48340451 ASFGQSXPABDPBX-ZDUSSCGKSA-N 344.484 4.219 30 40 EIEB C[C@H](CNc1ccc(C#N)cc1[N+](=O)[O-])c1nc2ccccc2s1 84640124 ZTUHDXLXVQDRKB-LLVKDONJSA-N 338.392 4.292 30 40 EIEB CCCCCCCCNCCNCCNCCCCCCCC 100050955 OXWFFWJKUNMMSO-UHFFFAOYSA-N 327.601 4.476 30 40 EIEB CCCOc1ccc(NC(=O)[C@@](C)(CCC)OCCC)c(C#N)c1 225842808 LGEMOERNXBRSMT-LJQANCHMSA-N 332.444 4.271 30 40 EIEB Fc1cccc(-c2ccc(/C=N\NC(=S)Nc3ccccc3)o2)c1 409009686 BJKQFMMHSMNMFZ-NDENLUEZSA-N 339.395 4.406 30 40 EIEB N#Cc1ccc(Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1 3299666 SIEQRLPSXHJWPM-UHFFFAOYSA-N 343.411 4.045 30 40 EIEB Cc1cc(Cl)ccc1OCCCC(=O)Oc1ccc(C#N)cc1 3354024 YFXSCAWFXONRBD-UHFFFAOYSA-N 329.783 4.285 30 40 EIEB CC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(C(C)(C)C)cc2)NC(=O)N1 6052741 BFPHFLRCQDCURQ-LJQANCHMSA-N 348.446 4.495 30 40 EIEB Cc1cc(C)c(NC(=O)COc2ccc(C#N)cc2Cl)c(C)c1 7856144 YREWXWWFPLQUPY-UHFFFAOYSA-N 328.799 4.154 30 40 EIEB O=[N+]([O-])c1ccc2nc(/N=C(/O)c3cccc(Cl)c3)sc2c1 18204031 BUWSPKCPXZFJFZ-UHFFFAOYSA-N 333.756 4.494 30 40 EIEB Cc1nn(-c2ccccc2)c(COc2ccc(C#N)cc2Cl)c1C#N 23075020 IEKKMKUNQFJAHJ-UHFFFAOYSA-N 348.793 4.156 30 40 EIEB CC(C)[C@H](CNC(=O)c1ccccc1SCC#N)c1ccccc1 27629221 YYGPOPJMRHYCEY-SFHVURJKSA-N 338.476 4.472 30 40 EIEB COc1cc(/C=N\O)cc(Cl)c1OCc1ccccc1Cl 100250242 NPFXBGCUFFJRPK-LSCVHKIXSA-N 326.179 4.389 30 40 EIEB CCn1c(C)cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)c1C 981753 ZPQHJGQIEUHJLQ-LFIBNONCSA-N 325.437 4.016 30 40 EIEB CC[C@@H](C)Oc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Cl 4108790 IMJNBDMNKVMDDO-VURRPDKYSA-N 348.790 4.267 30 40 EIEB O=C(C[n+]1ccn(-c2ccccc2)c1)c1ccc(-c2ccccc2)cc1 4797400 LSOFEHNCHNYMAC-UHFFFAOYSA-N 339.418 4.315 30 40 EIEB COc1ccc(Br)cc1/C=C/C(=O)c1cccc(O)c1 13141342 UPQQJGDVDCVCKK-FNORWQNLSA-N 333.181 4.059 30 40 EIEB C=CCOc1cccc(NC(=O)[C@@H](C)Oc2ccccc2Cl)c1 13709992 JVMDRFGLRVMEQE-CYBMUJFWSA-N 331.799 4.311 30 40 EIEB CC1(C)CC(=O)C2=C(C1)N[C@@H]1CCCC[C@@H]1N=C2Nc1ccccc1 21123146 VQNKQNJSFVYCFG-CVEARBPZSA-N 337.467 4.055 30 40 EIEB CCOc1ccc(F)cc1C(=O)/C=C/c1ccc(OC)c(OC)c1 26534184 MCQWESVCNFRQII-VMPITWQZSA-N 330.355 4.138 30 40 EIEB O=C(Nc1cccc(C#Cc2ccccn2)c1)c1cc2ccccc2[nH]1 32908464 WDTAKHPZCGLEJY-UHFFFAOYSA-N 337.382 4.215 30 40 EIEB CCC(C)(C)[C@H]1CCC(=O)/C(=C/NCc2ccc3c(c2)OCO3)C1 408564388 ZUZPOAYXJDEDNA-STTHAQSSSA-N 329.440 4.194 30 40 EIEB CCOC(=O)Cn1c(C)c(/C=C/C(=O)c2ccccc2)c2ccccc21 408620822 KFMYDESWTYCDNE-BUHFOSPRSA-N 347.414 4.409 30 40 EIEB C#CCn1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c2ccccc21 409072019 RHSWWNMXMANWTK-AUEPDCJTSA-N 342.324 4.134 30 40 EIEB COc1cccc(/C=N/c2ccc(C(C)C)cc2)c1O[C@@H](C)C(=O)O 409247257 CVNZJVMZWYUWLS-OMBDHMDGSA-N 341.407 4.421 30 40 EIEB CS/C(=N\C#N)S/C=C/C(=O)c1ccc(Br)cc1 4697351 VFLTZUUAFQUZAA-SIKOUFMJSA-N 341.255 4.079 30 40 EIEB O=C(O)c1ccc(/C=N/Nc2nc(Cl)c(Cl)cc2Cl)cc1 6686160 DKSOZZHKZXGXKL-UBKPWBPPSA-N 344.585 4.186 30 40 EIEB C/N=C1/S/C(=C/c2ccc(-c3cccc(Cl)c3C)o2)C(=O)N1C 12372476 HHOVNVLEOMQKNV-NGCQHBKASA-N 346.839 4.440 30 40 EIEB N#Cc1ccc(OCCn2c(C(F)(F)F)nc3ccccc32)cc1 28192508 QITCWLGDVYPONP-UHFFFAOYSA-N 331.297 4.006 30 40 EIEB N#C[C@]12CCCC[C@@H]1C[C@H]1CCCC[C@@]1(C#N)N2Cc1ccccn1 36003797 CBZQHICWBVVOJL-UKAVVXHISA-N 334.467 4.192 30 40 EIEB C=CCc1cc(C(=O)N(C)Cc2ccc(Cl)cc2)ccc1OC 44849824 LIUGFHCVXQSWRA-UHFFFAOYSA-N 329.827 4.349 30 40 EIEB C=CCOc1cc(C(=O)Nc2nc(C)c(C)s2)cc2occc12 72240217 FKYLMWYQMABISL-UHFFFAOYSA-N 328.393 4.323 30 40 EIEB CCOC(=O)[C@H](/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)Cc1ccccc1 100366852 LCUQLCGQFVMZFD-GDOUCLFISA-N 340.463 4.360 30 40 EIEB CCCCCCCCNCc1ccc(OCC(=O)NC(C)(C)C)cc1 102561844 SUZXPULLQINTTN-UHFFFAOYSA-N 348.531 4.430 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2cccc(C)c2)C[C@H]1c1cccs1 206589951 VLNWVYZKSGDORR-QFBILLFUSA-N 340.444 4.376 30 40 EIEB COC(=O)c1ccccc1/N=C\c1cccc(OC)c1OC(C)C 409009173 BVPZYEPTEZGPCX-NDENLUEZSA-N 327.380 4.020 30 40 EIEB O=C1CCCC2=C1C(c1ccccc1Cl)C1=C(CCCC1=O)O2 272473 GVRCQFIBAUAZLT-UHFFFAOYSA-N 328.795 4.468 30 40 EIEB C[C@@H]1CCc2c(sc(/N=C/c3cccc([N+](=O)[O-])c3)c2C#N)C1 295616 DSJFAMFVHSOGBH-VURRPDKYSA-N 325.393 4.403 30 40 EIEB C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)SC1=S 2067857 NRYDVPWWLSZUMD-GDNBJRDFSA-N 345.420 4.473 30 40 EIEB COc1ccc(/C=N/Nc2cc(C)nc3ccc(C)cc23)c(OC)c1 5006952 MFXAJPQMCYOPOU-CIAFOILYSA-N 335.407 4.315 30 40 EIEB Cc1ccc(-c2nc(CC(=O)Nc3ccc(C#N)cc3)cs2)cc1 14134664 KGOGJRCJETYQMO-UHFFFAOYSA-N 333.416 4.171 30 40 EIEB N#Cc1c(NCc2cccnc2)nc(-c2ccco2)c2c1CCCC2 20573497 GSEMJTPZVBKMPT-UHFFFAOYSA-N 330.391 4.099 30 40 EIEB Cc1sc(NC(=O)NCCc2cccc(Cl)c2)c(C#N)c1C 24629302 MSUGECVAIVENDL-UHFFFAOYSA-N 333.844 4.254 30 40 EIEB Cc1ccc(C(=O)[C@@H](C#N)C(=O)c2cccc(C(F)(F)F)c2)s1 102763737 NQZWDGCDHJJECM-LBPRGKRZSA-N 337.322 4.281 30 40 EIEB COc1ccc([C@H]2O[C@@H]2C(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1 103463099 NONMRNVMRORZLC-QAXVUINPSA-N 349.430 4.016 30 40 EIEB C=CCOc1cccc(NC(=S)N[C@@H](C)c2ccc(OC)cc2)c1 225466342 LQGGZLHHYRCENO-AWEZNQCLSA-N 342.464 4.308 30 40 EIEB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C#N)cc1 96478 AFMWHAFETUJNQL-JTQLQIEISA-N 335.190 4.271 30 40 EIEB CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)C[C@@H]2c1cccnc1 1079470 IUSJMBYQMNDUPV-QGZVFWFLSA-N 346.430 4.245 30 40 EIEB C=C(C)Cn1c(CCCNC(=O)c2cccc(C)c2)nc2ccccc21 2721555 LQWASNDHEZNZMM-UHFFFAOYSA-N 347.462 4.283 30 40 EIEB O=C(Nc1ccc(Cl)cc1)[C@H]1CC/C(=C/c2ccccc2)C1=O 3183579 DGUYYOACHIMKTR-AINHQSCGSA-N 325.795 4.341 30 40 EIEB C=CCCCCCCCCCCC[C@H](O)C[C@@H](O)COC(C)=O 3979035 NLBYRERHXBTBBR-RBUKOAKNSA-N 328.493 4.139 30 40 EIEB endogenous,in-man Cc1cc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cc(C)c1O 7350191 FGWAHTIJYLRSKW-CMDGGOBGSA-N 335.403 4.032 30 40 EIEB C=CCOc1cccc(NC(=O)[C@H](C)Oc2ccc(C)cc2C)c1 8499659 ANVYPHNHSRLCMW-INIZCTEOSA-N 325.408 4.274 30 40 EIEB COc1cccc(/C=N/c2ccccc2C(=O)Nc2ccccc2)c1O 13130039 OOILAKSTWCEDAF-HYARGMPZSA-N 346.386 4.404 30 40 EIEB N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=O)-c1ccccc1OC2 13657827 SGRUPDAVNVZWDX-UHFFFAOYSA-N 334.762 4.126 30 40 EIEB CC(C)(C)c1cc(/C=N/Nc2ocnc2C#N)cc(C(C)(C)C)c1O 26770267 UQCZCIAZGWRVDI-LSHDLFTRSA-N 340.427 4.293 30 40 EIEB CSc1ccccc1C(=O)O/N=C1/C=C(C(C)C)C(=O)C=C1C 100163102 FGTJRZUCQHEFNF-CYVLTUHYSA-N 329.421 4.033 30 40 EIEB Oc1ccc2ccccc2c1/C=N/c1ccc(Br)cn1 100924728 QSRNWHCSRKOTIV-VXLYETTFSA-N 327.181 4.454 30 40 EIEB CC1=CC(C)(C)N(C)c2ccc(/C=N\Nc3ccc(C(=O)O)cc3)cc21 208437716 NESDLAAZEDTDFU-XKZIYDEJSA-N 349.434 4.463 30 40 EIEB CCCCOc1ccc(NC(=O)[C@](C)(CC)OCCC)cc1C#N 225839284 BTGAXZNXGRGBPJ-IBGZPJMESA-N 332.444 4.271 30 40 EIEB Cc1ccc(-c2ccc(/C=N\c3ccc4c(c3)OCO4)o2)cc1C(=O)O 408856203 JLUUJXYTLSSDPS-FBHDLOMBSA-N 349.342 4.433 30 40 EIEB CCOc1ccccc1/C=C1\SC(=Nc2ccccc2F)NC1=O 408869385 COODQUIXLRHWOZ-WJDWOHSUSA-N 342.395 4.116 30 40 EIEB COc1cc(/N=C/c2cccs2)ccc1NC(=O)c1ccco1 361118 HFJWEKSOWJACQJ-WOJGMQOQSA-N 326.377 4.353 30 40 EIEB C/C(=N\NC(=S)Nc1ccc(C(C)C)cc1)c1ccc(O)cc1 4871806 IPNMXBRVHLFFHL-DEDYPNTBSA-N 327.453 4.226 30 40 EIEB Cc1ccc[n+](CC(=O)[C@H]2CC[C@H]3C[C@@H]4CCCC[C@@H]4C[C@@H]3C2)c1 5734895 ONRJPHITCTVEJS-HGJUEJDCSA-N 326.504 4.484 30 40 EIEB O/N=C(\Cc1ccccc1)c1ccc(OCc2ccccc2)cc1O 6474756 ADQBTXUWLLSLAL-LSDHQDQOSA-N 333.387 4.392 30 40 EIEB Cc1cc(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc2ccccc12 9470588 OOHYIRVNNIZAHS-LIRRHRJNSA-N 341.480 4.078 30 40 EIEB COc1cc(C)ccc1C(=O)/C=C/c1c(C)nc2sc(C)cn12 12541277 XRXPNHWYWJVXJK-BQYQJAHWSA-N 326.421 4.226 30 40 EIEB N#Cc1cccc(CSc2nc3ccc(Br)cc3[nH]2)c1 20765366 UOVVDZZWWYOXEL-UHFFFAOYSA-N 344.237 4.489 30 40 EIEB C=CCCO[C@@H](C)C(=O)[C@@H](C#N)c1nc2cc(Cl)ccc2s1 67799058 GWBOSTLLYGECIN-CMPLNLGQSA-N 334.828 4.107 30 40 EIEB Cc1cc(N2CCCC2)c(F)cc1C=C1C(=O)c2ccccc2C1=O 107806773 GDRBHULTCBRBTR-UHFFFAOYSA-N 335.378 4.197 30 40 EIEB 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 118918087 MXNIOJVTFHRXCI-KOOZBHFCSA-N 344.495 4.182 30 40 EIEB CCCCCCC[C@@H](O)CC(=O)O[C@H](CCCCC)CC(=O)O 201729040 HUUZVLXJQFVYMO-HZPDHXFCSA-N 330.465 4.065 30 40 EIEB biogenic,in-vitro C=CCN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 224687107 KPHLLAGBQXDQHH-UHFFFAOYSA-N 335.856 4.338 30 40 EIEB Cc1c(Cl)ccc2sc(NC(=O)c3ccc(C#N)cc3)nc12 4330985 RNYJTRGPQIBJPN-UHFFFAOYSA-N 327.796 4.382 30 40 EIEB N#Cc1ccccc1CSc1nc2ccc(Br)cc2[nH]1 5728963 ZFIRAHWDUCMPLA-UHFFFAOYSA-N 344.237 4.489 30 40 EIEB Clc1ccc(/C=N\N2CCN(c3ccccc3)CC2)cc1Cl 16776989 CJPIZAHTNFOETB-MOSHPQCFSA-N 334.250 4.150 30 40 EIEB N#Cc1cccc(CNCc2ccc(Oc3cccnc3)c(F)c2)c1 58030616 VWTCBFCRYJNGAR-UHFFFAOYSA-N 333.366 4.174 30 40 EIEB COc1ccc(O)c(/C=N/c2ccc(OC(F)(F)C(F)F)cc2)c1 100282362 RLDRPBGYRIBABL-ZVBGSRNCSA-N 343.276 4.388 30 40 EIEB CCCCCCCCCCCCCC[N+]12CN3CN(CN(C3)C1)C2 100930620 NXVIKSAYCQNQKW-UHFFFAOYSA-N 337.576 4.196 30 40 EIEB CCCCCCCCNC(=O)C(=O)Nc1ccc(C(C)(C)C)cc1 408709817 XJJDPIPHDJFFCP-UHFFFAOYSA-N 332.488 4.399 30 40 EIEB Cc1ccc(-c2ccc(/C=N/c3ccc(C(=O)O)cc3)o2)cc1C(=O)O 408856136 ILKXKMISXZMDJG-SRZZPIQSSA-N 349.342 4.402 30 40 EIEB Cc1ccc(/N=C\c2ccc(O)c([N+](=O)[O-])c2)c(Br)c1 408965236 UWAIIKOBKSDMIT-PXNMLYILSA-N 335.157 4.122 30 40 EIEB CC[C@H](C)n1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c2ccccc21 409097950 HUMCFDYUJMNHGT-HSWQHBDASA-N 337.383 4.362 30 40 EIEB Cc1ccc(/N=C/c2ccc(N3CCOCC3)c(F)c2)cc1Cl 409123707 HNUZTJIOCASFRA-CIAFOILYSA-N 332.806 4.375 30 40 EIEB CCCCc1ccc(/N=C/c2cn(CC(N)=O)c3ccccc23)cc1 409385395 KPKJXGISASWVCY-YDZHTSKRSA-N 333.435 4.220 30 40 EIEB Cc1nnc(N2CCC(C#N)(c3ccccc3)CC2)c2ccccc12 1889011408 GSRDJKPVFMNAID-UHFFFAOYSA-N 328.419 4.000 30 40 EIEB Cn1c(CNc2cccc(Br)c2)c(C#N)c2ccccc21 34937 GRBYBQQAKAEKIW-UHFFFAOYSA-N 340.224 4.425 30 40 EIEB Cc1ccccc1NC(=O)C(=O)[C@H](C#N)c1ccc(Cl)cc1Cl 1613832 OZPYSWZKHQWNSL-CYBMUJFWSA-N 347.201 4.117 30 40 EIEB N#Cc1ccc(COC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1 3447873 WMYBGJGELIAZIO-CMDGGOBGSA-N 331.293 4.334 30 40 EIEB Cc1ccc(OC(F)F)c(C(=O)/C=C/c2ccc(C(=O)O)cc2)c1 8321661 XCGAFMSSNJMQPN-VMPITWQZSA-N 332.302 4.191 30 40 EIEB N#CCc1ccc(NC(=O)CSCc2cccc(Cl)c2)cc1 15029803 VGNIBKGDEDKLTK-UHFFFAOYSA-N 330.840 4.278 30 40 EIEB C=C[C@@H]1OC[C@@]2(COC(=O)NC3CCCCC3)[C@H](C)C=C(C)[C@@H]1[C@H]2C 38545698 AETPGHAWXAGDBJ-PNLWMVSSSA-N 347.499 4.465 30 40 EIEB N#Cc1ccc(C(=O)Nc2ccccc2NC(=O)C[C@H]2C=CCC2)cc1 69843990 TYBFMXBEBIJLFU-HNNXBMFYSA-N 345.402 4.105 30 40 EIEB CCc1nnc([C@@H](C)Sc2nc(C)cc(C(F)(F)F)c2C#N)o1 71893926 LHIKPJVDVPUKST-MRVPVSSYSA-N 342.346 4.079 30 40 EIEB N#CC1(c2ccc(NC(=O)c3conc3-c3ccccc3)cc2)CC1 225869975 DJHJNUDGXDIHOK-UHFFFAOYSA-N 329.359 4.149 30 40 EIEB CCCCC[C@H](O)/C=C\[C@H]1C=CC(=O)[C@@H]1C/C=C/CCCC(=O)O 100601313 MYHXHCUNDDAEOZ-ULSYPUGDSA-N 334.456 4.056 30 40 EIEB COc1cc(OC)c(/C=N/Nc2nc3ccccc3s2)cc1Cl 408589952 NQBZMHJOHQGADX-GIJQJNRQSA-N 347.827 4.413 30 40 EIEB Cc1ccc2cc(C#N)c(SCC(=O)Nc3ccccc3C)nc2c1 422389 LBOAIFWCHHKYIP-UHFFFAOYSA-N 347.443 4.454 30 40 EIEB C#C[C@@]1(O)CC[C@H]2[C@H]3CCc4cc(OCC=C)ccc4[C@H]3CC[C@@]21C 4897436 VTEYLLNBGMHPJU-OOYIDZMOSA-N 336.475 4.472 30 40 EIEB C=CCSc1ccccc1NS(=O)(=O)/C=C/c1ccccc1 7709658 ZHPVMIHXDHTQAG-WYMLVPIESA-N 331.462 4.377 30 40 EIEB COc1ccc([C@@H]2CCCN2Cc2cc(C#N)ccc2F)c(OC)c1 11439896 CHNXBSWYRIXNKI-IBGZPJMESA-N 340.398 4.052 30 40 EIEB Oc1ccccc1/C=N\N=C/c1c[nH]c2ccc(Br)cc12 16919807 LOAJKPHBZHVNKK-QJUDHZBZSA-N 342.196 4.089 30 40 EIEB Cc1ccc(/N=C2\NC(=O)[C@H](Cc3cccc(Cl)c3)S2)cc1 17040828 QUNKENHPHCFTGG-HNNXBMFYSA-N 330.840 4.110 30 40 EIEB CCOC(=O)CC1=N/C(=N/c2cc(Cl)ccc2Cl)SC1 17196495 LDCDSXBNMBKKID-LGMDPLHJSA-N 331.224 4.122 30 40 EIEB COCCN(CC(C)C)C(=O)Nc1ccccc1SC[C@H](C)C#N 69813357 QJKLHCKNNPHBPL-OAHLLOKOSA-N 349.500 4.075 30 40 EIEB C[C@@H](CC#N)Sc1ccccc1NC(=O)CSc1ccccn1 95953360 PKBQIFMQHBZINI-ZDUSSCGKSA-N 343.477 4.207 30 40 EIEB COC1(C(=O)Nc2ccc(OC(C)C)c(C#N)c2)CCCCCC1 225806489 LVESQZOUDKKCJR-UHFFFAOYSA-N 330.428 4.023 30 40 EIEB CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(C)cc1 5498834 YZMCCFJDPWDVPD-UHFFFAOYSA-N 334.448 4.437 30 40 EIEB C=CCn1c(SCc2c(F)cccc2F)nnc1-c1ccccn1 16755528 GRONNIJOTIRWEC-UHFFFAOYSA-N 344.390 4.097 30 40 EIEB CCCCCC#CCN1CCN(C23CC4CC(CC(C4)C2)C3)CC1 19626765 PUJMPFBHEVPIJM-UHFFFAOYSA-N 328.544 4.157 30 40 EIEB Cc1c([C@H](C)NCc2cccc(C#N)c2)cnn1-c1ccc(F)cc1 62420770 OSEREPWVSAUUHW-AWEZNQCLSA-N 334.398 4.042 30 40 EIEB Cc1cc(C(=O)NC2CCCC2)ccc1NCc1ccccc1C#N 65277205 PEYHLXWYZUVKMR-UHFFFAOYSA-N 333.435 4.151 30 40 EIEB COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc3ncccc3c1)C2 85878058 KXDAEFRBZJGKHM-SXGWCWSVSA-N 331.371 4.074 30 40 EIEB biogenic O=C(c1ccc(F)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 101474234 RWMSQSORPHPEJI-UHFFFAOYSA-N 342.132 4.477 30 40 EIEB C[C@@H]1C(=O)C=C[C@@H]2[C@@H]1CC[C@]1(C)[C@H](OC(=O)c3ccccc3)CC[C@H]21 257345560 BGCIOIYBKMOBLE-RISXGMOWSA-N 338.447 4.430 30 40 EIEB CCCCCCCCCCNC(=O)C(=O)Nc1cc(F)ccc1C 408706875 GSEAQCZHPWFRFU-UHFFFAOYSA-N 336.451 4.330 30 40 EIEB Cc1cc(/C=N/c2ccc(O)c(C(=O)O)c2)c(C)n1-c1ccccc1 408739001 RBXCHULQIMPMIZ-CIAFOILYSA-N 334.375 4.249 30 40 EIEB COc1ccc(-n2cccc2/C=N/c2cccc(C(=O)O)c2C)cc1 408950465 FFVREMHLRSOING-FYJGNVAPSA-N 334.375 4.243 30 40 EIEB CC(C)n1ncc2c(C(=O)Nc3cccc(C#N)c3)cc(C3CC3)nc21 8390571 OKYHQNHJTVJRRA-UHFFFAOYSA-N 345.406 4.014 30 40 EIEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)C=C[C@@H]32)C1 77270286 GQJWVZYRXPVQLI-KPKYYQPRSA-N 328.452 4.226 30 40 EIEB in-vitro CC[C@H](C)Nc1nc2c(C)cccn2c(=O)c1/C=N/c1ccc(C)cc1 101164370 IYRFRFVTLPZJKY-QPNANDPSSA-N 348.450 4.272 30 40 EIEB N#Cc1cc(N)c(Cc2ccc(Cl)cc2)n1Cc1cccc(F)c1 225855052 JJPAFYZXFRLOGF-UHFFFAOYSA-N 339.801 4.374 30 40 EIEB O=C1C[C@H](c2cccc(Cl)c2)CC2=N[C@@H]3CCCC[C@H]3NC=C12 250127098 XPZRWRFTSAZIRS-KBRIMQKVSA-N 328.843 4.026 30 40 EIEB O=C(O)c1cc(/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)ccc1Cl 409102913 WQUQXTVBCUNNCE-IDUWFGFVSA-N 339.134 4.350 30 40 EIEB CCCCC(=O)Nc1cccc(/N=C/c2cccc([N+](=O)[O-])c2O)c1 6396842 KSUYSHALIVMOFJ-XDHOZWIPSA-N 341.367 4.180 30 40 EIEB Cc1cccc(C)c1NC(=O)CCCC(=O)[C@H](C#N)c1ccccc1 6491245 UABACJFPWNRKAW-GOSISDBHSA-N 334.419 4.289 30 40 EIEB CCCOc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1OC 6790091 OJDHOZZMGZMKSH-QPJJXVBHSA-N 340.375 4.109 30 40 EIEB COc1ccc(N(Cc2cccs2)C(=O)c2ccc(C#N)cc2)cc1 8753941 FXJWGAORUZQQDO-UHFFFAOYSA-N 348.427 4.475 30 40 EIEB C[C@@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc(OC(F)F)cc1 12540459 YJGWEFFJEPUSTD-SNVBAGLBSA-N 333.294 4.241 30 40 EIEB C=CCN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)SC1=S 13476526 DUDQDRNJRIWEEJ-IZZDOVSWSA-N 330.261 4.381 30 40 EIEB CCCCC[C@H](O)/C=C\C1=C(C/C=C/CCCC(=O)O)C(=O)CC1 13521590 PRFXRIUZNKLRHM-RAEBTWBNSA-N 334.456 4.345 30 40 EIEB in-vitro FC(F)(F)c1cccc(/C=N/N=C(/S)NC2CCCCC2)c1 13683488 RHLOQESKFBCAFB-VXLYETTFSA-N 329.391 4.247 30 40 EIEB C#Cc1cccc(NC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2C)c1 23010035 PTHDXBGZOLMLDD-UHFFFAOYSA-N 343.430 4.090 30 40 EIEB C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccccc1Br 24034382 LKBUORUCMHRTDU-INIZCTEOSA-N 343.224 4.202 30 40 EIEB Cc1ccc(-c2nc(CS/C(N)=N/Cc3ccccc3)cs2)o1 30515905 XTVDARUUHHDPIQ-UHFFFAOYSA-N 343.477 4.460 30 40 EIEB CC(C)=N/N=c1\[nH]c2cc(C)c(NC(=O)C(C)(C)C)c(C)c2s1 72228563 POTSFSZWKXIKAR-UHFFFAOYSA-N 332.473 4.127 30 40 EIEB Cc1ccc(C(=O)NCC(F)(F)F)cc1NCCCC(C)(C)C#N 95410369 KCRPXTPHTZYSSD-UHFFFAOYSA-N 341.377 4.029 30 40 EIEB CCCCC[C@H](O)/C=C/C1=C(C/C=C/CCCC(=O)O)C(=O)CC1 100031914 PRFXRIUZNKLRHM-OSJNIVAESA-N 334.456 4.345 30 40 EIEB in-vivo Cc1ccccc1N/N=C1\C(=O)N(c2ccccc2)c2ccccc21 100327206 QYOICKWNRBYOKH-ATJXCDBQSA-N 327.387 4.490 30 40 EIEB CCn1cc(CC(O)=Nc2ccccc2OCCc2ccccc2)cn1 330031745 CPZXFVMXTLNRGL-UHFFFAOYSA-N 349.434 4.355 30 40 EIEB O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(Cl)c3cccnc23)c1 3122814 SMIHUVQXPFKXJE-DJKKODMXSA-N 327.727 4.253 30 40 EIEB CCOc1ccc(/C=N/Nc2cc(C)nc3ccc(OC)cc23)cc1 5007008 KNBWAWPSSGCPJH-FYJGNVAPSA-N 335.407 4.397 30 40 EIEB COc1ccccc1/C=C1\S/C(=N\c2cc(C)cc(C)c2)NC1=O 5186559 AXBLIHPWMYQAIM-BOPFTXTBSA-N 338.432 4.204 30 40 EIEB N#Cc1ccccc1COc1ccccc1C(=S)N1CCCCC1 6473801 HRHUGLXJLNZEEH-UHFFFAOYSA-N 336.460 4.299 30 40 EIEB C=CCn1nc(-c2ccc(O)cc2O)c2cccc(C(F)(F)F)c21 6716152 ZDUDMCQPFKPISO-UHFFFAOYSA-N 334.297 4.319 30 40 EIEB in-vivo N=C(/N=C(\O)Cc1cccc2ccccc12)Nc1nc2ccccc2[nH]1 6909626 WWAXVSXWVCYINJ-UHFFFAOYSA-N 343.390 4.262 30 40 EIEB COc1cccc(/C=C/c2nc(C#N)c(NCc3ccccc3)o2)c1 8494560 LIKCETOTPHDARB-ZHACJKMWSA-N 331.375 4.337 30 40 EIEB C=CCc1c(OC)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8792547 SATDESBYSRVMTA-UHFFFAOYSA-N 340.382 4.329 30 40 EIEB biogenic C/C=C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1=CCCCC1 14923179 QAIYAUUEYHUNIF-GSVDSPBDSA-N 330.344 4.347 30 40 EIEB CCCN(CC#N)C(=O)c1ccc(CSc2nc(C)cs2)cc1 44979934 FRLTZWCCGYOUHM-UHFFFAOYSA-N 345.493 4.120 30 40 EIEB COc1cc(/C=N/c2nc3c(s2)-c2ccccc2CC3)ccc1O 408722358 HORYTWKRHWHMES-RGVLZGJSSA-N 336.416 4.374 30 40 EIEB Cc1ccc(Cn2cccc2/C=N/N=c2/[nH]c3ccccc3s2)cc1 1265092 BHJBJBAXWIUMIU-FYJGNVAPSA-N 346.459 4.322 30 40 EIEB Cc1ccccc1C(=O)O/N=C1\C(=O)c2ccccc2-c2ccccc21 2907376 CEUKJPATMFFXDP-ATJXCDBQSA-N 341.366 4.419 30 40 EIEB CC(C)CN(C(=O)c1ccc(C#N)cc1)c1nc2ccccc2s1 3405507 KKCKPKJTEOHVEB-UHFFFAOYSA-N 335.432 4.471 30 40 EIEB C=CCSc1nc2ccccc2n1C(=O)COc1ccccc1F 4815761 DTVKJAHVVKCZJC-UHFFFAOYSA-N 342.395 4.173 30 40 EIEB COc1ccccc1NC(=O)N1CCCS/C1=N\C1CCCCC1 7158629 DGAKLOFCXXZVCE-HNENSFHCSA-N 347.484 4.355 30 40 EIEB C=CCOc1ccc(NC(=O)[C@H](CC)Oc2ccccc2F)cc1 8478898 PINMTCKTFRPVPU-KRWDZBQOSA-N 329.371 4.187 30 40 EIEB COc1cc(OC)c(/C=N/NCc2ccc(Cl)cc2)cc1Cl 10118928 WZQXOIRVNGAVBJ-KEBDBYFISA-N 339.222 4.134 30 40 EIEB CCCc1nc(NCc2ccccc2)c(C#N)c2c1COC(C)(C)C2 20790064 DPMGOEXLQYRGLV-UHFFFAOYSA-N 335.451 4.369 30 40 EIEB CCCNc1c(N/C(O)=N/c2ccccc2)c(=O)oc2ccccc12 28048664 VYASGPOYNJDYGT-UHFFFAOYSA-N 337.379 4.273 30 40 EIEB Oc1ccc(/C=N/c2nc3ccc(Br)cc3s2)c(O)c1 100828383 SHPOBVYOJURXNK-FRKPEAEDSA-N 349.209 4.221 30 40 EIEB C=C(Br)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C 221500122 DIQPYQJPIJCADA-UHFFFAOYSA-N 336.226 4.067 30 40 EIEB C=CCOc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 408616297 FYAJRRUHPCINMM-UHFFFAOYSA-N 339.416 4.205 30 40 EIEB COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)c2ccccc12 408932108 UDJRSERABYHNBR-XQNSMLJCSA-N 346.430 4.436 30 40 EIEB CCOc1ccc(Nc2oc(-c3ccc(OC)cc3)nc2C#N)cc1 544569 DSVFMNLMOGJBDZ-UHFFFAOYSA-N 335.363 4.364 30 40 EIEB Cc1ccc(O[C@H](C)/C(O)=N/c2nc(-c3ccc(C)cc3)n[nH]2)cc1 16965075 HMRYSOTVVVUECW-CQSZACIVSA-N 336.395 4.144 30 40 EIEB O=C(/C(=C\c1ccccc1)N1CCOCC1)c1cccc2ccccc12 17156208 SVTKIEZAKSLNQO-OQKWZONESA-N 343.426 4.396 30 40 EIEB Cc1cc(OS(=O)(=O)c2cccc(C#N)c2)c(C(C)C)cc1Cl 22455528 YJVAGUSPSUHLET-UHFFFAOYSA-N 349.839 4.411 30 40 EIEB Cc1sc(NC(=O)Cc2csc(-c3ccco3)n2)c(C#N)c1C 24590125 FTEZHMKCNZDVTR-UHFFFAOYSA-N 343.433 4.134 30 40 EIEB N#Cc1ccc(C(=O)/C=C/c2ccc(OCc3ccccn3)cc2)cc1 40139520 NBSDQCBSZSENEH-MDWZMJQESA-N 340.382 4.428 30 40 EIEB Cc1nc(-c2ccc(C#N)cc2)n(CC(=O)c2ccc(C(C)C)cc2)n1 58246337 VRVMFDAUIVKLOR-UHFFFAOYSA-N 344.418 4.132 30 40 EIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21OCCC1=O 118936680 RWDIZJOORSGFGK-WNHSNXHDSA-N 342.479 4.247 30 40 EIEB CCOc1ccc(-c2cc(-c3ccc(F)cc3)[nH]c(=O)c2C#N)cc1 5927303 MUFWMJXCGHTOFV-UHFFFAOYSA-N 334.350 4.118 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(C)cc2)C[C@@H]1c1cccs1 9576729 FJOOJQWJVYTDCX-VQIMIIECSA-N 340.444 4.376 30 40 EIEB N#Cc1c(-c2ccc(Br)cc2)nc2ccccc2c1O 11919436 FTGYYMGZDRKAQQ-UHFFFAOYSA-N 325.165 4.242 30 40 EIEB C=CCOc1ccc(NC(=O)[C@H](C)Oc2ccccc2Cl)cc1 13709990 FMGCXIWSQRDOGS-ZDUSSCGKSA-N 331.799 4.311 30 40 EIEB O=C(/C=C/c1ccccc1C(=O)O)c1ccc(Br)cc1 16448941 BMDIJUSHNSXJFJ-JXMROGBWSA-N 331.165 4.043 30 40 EIEB N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1N1CCc2ccccc2C1 96346558 ZTYGTXDCIQUHKX-OALUTQOASA-N 341.414 4.380 30 40 EIEB CCc1ccc(/C=C2/CCc3cc(OC)ccc3C2=O)cc1[N+](=O)[O-] 96792325 OTAFDZASSICULQ-YBEGLDIGSA-N 337.375 4.378 30 40 EIEB CCOC(=O)c1oc2c(c1C)C(=O)/C(=C\c1ccccc1F)CC2 97073334 NVKRLBNDSJVNFM-RAXLEYEMSA-N 328.339 4.116 30 40 EIEB CCOc1cccc(-c2nnc(/N=C(\O)c3cccs3)s2)c1 1260289 CODBTSQEMJJQIS-UHFFFAOYSA-N 331.422 4.302 30 40 EIEB COc1ccc(C(=O)[C@@H](C)[n+]2cccc3ccc4cccnc4c32)cc1 1738490 UHXJCGZTQUXENX-OAHLLOKOSA-N 343.406 4.128 30 40 EIEB Cc1cc[n+](CC(=O)c2cc3ccc2CCc2ccc(cc2)CC3)cc1 3029259 SYUFIEHJPQJXHR-UHFFFAOYSA-N 342.462 4.049 30 40 EIEB C=CCN(C(=O)c1c(C)noc1C)c1nc(-c2ccccc2)cs1 8395072 AHFAEGJNWWSDRM-UHFFFAOYSA-N 339.420 4.248 30 40 EIEB N#Cc1c(NC(=O)CNc2ccc(F)cc2)sc2c1CCCCC2 12925043 IPLSXHNWKHOIPU-UHFFFAOYSA-N 343.427 4.078 30 40 EIEB N#Cc1cccc(C(=O)Nc2ccc(-c3cnc(C4CC4)o3)cc2)c1 25930734 FWJXYXORHDTINO-UHFFFAOYSA-N 329.359 4.343 30 40 EIEB C[C@@H]1CC(=O)C(C(C2=C(O)C[C@H](C)CC2=O)c2ccccc2)=C(O)C1 100247193 MPEXTZXBEWWPTF-STQMWFEESA-N 340.419 4.392 30 40 EIEB Cc1ccc(COc2ccc(C#N)cc2I)cc1 225616042 JBTMZWLTFANTDN-UHFFFAOYSA-N 349.171 4.050 30 40 EIEB CCCCOc1ccc(NC(=O)[C@]2(OC)CCC[C@H](C)C2)c(C#N)c1 225809337 LSEBWDDUBJFXRU-YWZLYKJASA-N 344.455 4.271 30 40 EIEB C#CCOC(=O)/C=C/c1ccc(-c2ccc(F)cc2Br)o1 226256472 ZEZCUOCORYXPIE-VMPITWQZSA-N 349.155 4.038 30 40 EIEB C[C@@H](Oc1ccc(/C=N\c2ccccc2Br)cc1)C(=O)O 408848163 QJFCJNVVBMFZOE-IPHDDYSGSA-N 348.196 4.052 30 40 EIEB C=CCc1cc(CNc2ccc(OC)cc2)cc(OC)c1OCC 409113923 GJIFKAQFNQKKHH-UHFFFAOYSA-N 327.424 4.443 30 40 EIEB O=S(=O)(Oc1ccccc1/C=N/c1ccccc1)c1ccccc1 409213512 PLHUFVWFELGURW-HMMYKYKNSA-N 337.400 4.205 30 40 EIEB CC(=O)/C(=N/Nc1ccc(Cl)cc1)N1CCCc2ccccc21 2204469 CLACCNIMDDXYSB-UZYVYHOESA-N 327.815 4.107 30 40 EIEB CCCCCCCCCCNC(=O)c1c(O)[nH]c2ccccc2c1=O 2278747 KGPMPKHFXMEGCI-UHFFFAOYSA-N 344.455 4.104 30 40 EIEB O=C1/C(=C/c2ccncc2)Oc2cc(OC(=O)C3CCCCC3)ccc21 5164690 RAWGHZIDBDGJHL-UNOMPAQXSA-N 349.386 4.184 30 40 EIEB CCOC(=O)c1c(C)[nH]c(/C(C)=N/Nc2ccc(Cl)cc2)c1C 5559193 QNDSHTAUCKOFLY-UDWIEESQSA-N 333.819 4.298 30 40 EIEB Cc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=N/Nc1ccccn1 5930954 ORUOPZITXQYLLC-KEBDBYFISA-N 346.221 4.329 30 40 EIEB COc1ccc(-c2nnc(SCC#N)n2C2CCCCC2)cc1 6140738 CTNYBIIRNQZCFH-UHFFFAOYSA-N 328.441 4.075 30 40 EIEB COc1cccc(/C=C/C(=O)c2nc3ccccc3s2)c1OC 7335851 YKTOINILYHWYRQ-ZHACJKMWSA-N 325.389 4.210 30 40 EIEB C=CCn1c(NCc2c[nH]nc2-c2ccccc2)nc2ccccc21 9261991 DTJOAOWQCHLUHQ-UHFFFAOYSA-N 329.407 4.225 30 40 EIEB N#Cc1cccc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)c1 10950643 RZBFBNKXGSGLIM-HXUWFJFHSA-N 325.371 4.329 30 40 EIEB CCN(CC)c1ccc(/N=C2\C(C)=Nn3c2nc2ccccc23)cc1 16678190 FZVMNBMMLVFUCK-XUTLUUPISA-N 331.423 4.241 30 40 EIEB Cc1cc(/C=N/Nc2ccccc2)c(C)n1-c1cccc([N+](=O)[O-])c1 59427205 LOGSNQYXHRPRPI-DEDYPNTBSA-N 334.379 4.448 30 40 EIEB c1ccc2sc(NN=C3CCN(C4CCCCC4)CC3)nc2c1 63352876 XDEOVPGSPRQZPC-UHFFFAOYSA-N 328.485 4.493 30 40 EIEB CC[N+](CC)(CC)CC#CCCCCC#CC[N+](CC)(CC)CC 67191239 PZZJPYABWVEHCL-UHFFFAOYSA-N 334.592 4.307 30 40 EIEB C=CCN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(SC)cc1 224971921 TWDZZAKFRZRHPS-UHFFFAOYSA-N 347.505 4.407 30 40 EIEB Cc1ccccc1-n1cccc1/C=N/OCc1cccc([N+](=O)[O-])c1 408593016 OAHNTJJEBYIBET-DEDYPNTBSA-N 335.363 4.245 30 40 EIEB O=[N+]([O-])c1cc(Cl)cc(/C=N/Nc2nc3ccccc3s2)c1O 4646480 KFQNDDKHOQLKBQ-FRKPEAEDSA-N 348.771 4.010 30 40 EIEB COc1cc(/C=N/Nc2ccc(Cl)c(Cl)c2)cc(OC)c1O 4921475 ZWYCHTCJRFKXKC-QGMBQPNBSA-N 341.194 4.162 30 40 EIEB Cn1cccc1/C=C1/S/C(=N\c2cccc3ccccc23)NC1=O 5520419 GNXCAQMGXSFPEP-SFQUDFHCSA-N 333.416 4.070 30 40 EIEB Cc1nc(-c2ccsc2)sc1C(=O)Nc1cccc(C#N)c1 7461799 IHIZOMXUIQBDGI-UHFFFAOYSA-N 325.418 4.304 30 40 EIEB COc1ccc(/C=C/C(=O)c2c(OC)cc3occc3c2OC)cc1 13409809 RRUROGXKDDNSPL-RMKNXTFCSA-N 338.359 4.355 30 40 EIEB CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@@H]2c1ccncc1)OCO3 18197413 BGLBELVCFHLEOJ-IBGZPJMESA-N 348.402 4.011 30 40 EIEB C[C@H](NCc1ccc(N(C)CCC#N)cc1)c1ccc(F)c(F)c1 25361171 IUJBPITYMYVGGA-AWEZNQCLSA-N 329.394 4.165 30 40 EIEB CCc1cc(/C(Cc2ccccn2)=N/Nc2ccccc2)c(O)cc1O 64704939 NZNJDADVEFGWPH-LYBHJNIJSA-N 347.418 4.114 30 40 EIEB COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccoc3C)n2)cc1 66543695 SRLCIZIWVNPSRY-HNNXBMFYSA-N 338.388 4.210 30 40 EIEB N#Cc1c(NC(=O)[C@H]2C[C@@H]2c2ccco2)sc2c1CCCCC2 84432214 FRYMNIFURUEIGC-STQMWFEESA-N 326.421 4.224 30 40 EIEB N#CC1(c2ccc(NC(=O)c3cc(-c4ccc(F)cc4)on3)cc2)CC1 225900577 FOFMVYNCQMPPRC-UHFFFAOYSA-N 347.349 4.288 30 40 EIEB Cc1nc(SCC(=O)c2ccc(F)cc2)c(C#N)c2c1CCCC2 48855 SRAQMSGEVRQDCT-UHFFFAOYSA-N 340.423 4.255 30 40 EIEB COc1cc(C#N)ccc1O[C@H](C)c1nnc(-c2ccc(C)cc2)o1 12811190 OUCYCXMEEUBGFN-CYBMUJFWSA-N 335.363 4.065 30 40 EIEB CC1=CCCC[C@]1(C)/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 17148986 BMXUNNXIQBLUFE-WLSWZUKCSA-N 332.360 4.427 30 40 EIEB Cc1ccc(-c2csc([C@H](C#N)C(=O)[C@@H](C)OCC3CC3)n2)cc1 58308473 ZXQZONVTTKEMSO-CZUORRHYSA-N 340.448 4.110 30 40 EIEB Cc1nc(C(=O)[C@@H](C#N)c2nc3cc(Cl)ccc3s2)cs1 65652080 IXAXYGBGWLRVJO-SECBINFHSA-N 333.825 4.205 30 40 EIEB C=CCOc1cc(C(=O)Nc2c(C)nn(CC)c2C)cc2occc12 72240223 KNBWIMQGXIHYFL-UHFFFAOYSA-N 339.395 4.083 30 40 EIEB C=CCOc1cccc(NC(=S)NCCSCc2ccco2)c1 225348878 DSRFKBMTRKEHTL-UHFFFAOYSA-N 348.493 4.064 30 40 EIEB C=CCOc1ccc(NC(=O)Cc2cccc(Br)c2)cc1 225618974 IDXFDQBFIUAKBL-UHFFFAOYSA-N 346.224 4.195 30 40 EIEB COc1ccccc1Oc1c(N)cc(C#N)n1Cc1ccc(C)cc1 225883456 ABTGMQXTYPATFS-UHFFFAOYSA-N 333.391 4.100 30 40 EIEB CC(C)(C#N)NC1CCC(CC2CCC(NC(C)(C)C#N)CC2)CC1 255190787 ZKGNJKUSAZNARM-UHFFFAOYSA-N 344.547 4.278 30 40 EIEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1cccn1-c1ccc(C(=O)O)cc1 408932223 BPSMVKZQRDPFDT-UDWIEESQSA-N 349.346 4.143 30 40 EIEB O=C1CSC(=S)N1/N=C\c1c2ccccc2cc2ccccc12 4482604 XAOZNOBKQGAEDO-GRSHGNNSSA-N 336.441 4.187 30 40 EIEB Cc1ccc(OCc2nnc(SCc3ccc(C#N)cc3)o2)cc1 10475574 MTHKFUBYFQYAJA-UHFFFAOYSA-N 337.404 4.121 30 40 EIEB CCOC(=O)[C@H]1CCCN(Cc2ccc(-c3ccccc3C#N)cc2)C1 14855719 ZNLFBRMABXXWFC-FQEVSTJZSA-N 348.446 4.000 30 40 EIEB Cc1ccc(S(=O)(=O)OC[C@H](c2ccccc2)C(F)(F)F)cc1 16956259 OHZIEFTXKCAXKT-OAHLLOKOSA-N 344.354 4.046 30 40 EIEB CN1/C(=C/C=C2/C(=O)Oc3ccccc3C2=O)C(C)(C)c2ccccc21 33306282 YLLQGZRQSRCGJQ-CAOIWOLBSA-N 345.398 4.026 30 40 EIEB Cc1nc(C(C)(C)C)sc1C(=O)NC1(c2cccc(C#N)c2)CC1 610975612 GPXUBCVWFKSLBG-UHFFFAOYSA-N 339.464 4.040 30 40 EIEB Cc1ccc2nc(SCC(=O)OC3CCCCC3)c(C#N)cc2c1 422243 OMRIENFRTFGHNE-UHFFFAOYSA-N 340.448 4.383 30 40 EIEB N#C[C@]1(c2nc3ccccc3[nH]2)Cc2c(F)cccc2N2CCCC[C@@H]21 3295181 JRVYXULFWFUGEN-TZIWHRDSSA-N 346.409 4.079 30 40 EIEB CC[C@H](C)Oc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Cl 4108792 IMJNBDMNKVMDDO-VSMYLPJWSA-N 348.790 4.267 30 40 EIEB CCC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 5296941 IRINKFVZVBARKS-SAPNQHFASA-N 328.328 4.119 30 40 EIEB COc1ccc(-c2c(C#N)cnc3cc(-c4ccc(C)cc4)nn23)cc1 5794933 QXQGTCFYGMRIPB-UHFFFAOYSA-N 340.386 4.252 30 40 EIEB CN1C(=O)c2ccccc2[C@@]1(/N=C/c1ccccc1)c1ccccc1 17837924 WGAAGEPCWXLIDD-PXJFTPKESA-N 326.399 4.092 30 40 EIEB C=CCOc1ccc(Cl)cc1/C=N/NCc1ccccc1OC 20762736 QEQBTPLDQWNXKU-FYJGNVAPSA-N 330.815 4.037 30 40 EIEB CCOc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1OCC 58147196 WUXMURGSWWKKDZ-WUXMJOGZSA-N 326.392 4.389 30 40 EIEB CC(C)Oc1c(I)cc(C(C)(C)C)cc1C#N 225292865 KKEJHOCECNQYLX-UHFFFAOYSA-N 343.208 4.248 30 40 EIEB CCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OC(C)C)cc1C#N 225820512 DPADVJFKCKFIAO-IBGZPJMESA-N 332.444 4.125 30 40 EIEB Cc1cc(C#N)cc(C)c1OC(=O)c1ccccc1Br 256054843 YAQZBWNNHBZXCE-UHFFFAOYSA-N 330.181 4.157 30 40 EIEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(C)c3C)S2)cc1C 408784693 RVJVGYLNVLQDOK-YVLHZVERSA-N 339.464 4.150 30 40 EIEB COc1ccc(/C=N/c2ccc(NC3=NC[C@@H](C)S3)cc2)cc1 501432 HCMJEMKILGKDQN-KZKLBEMASA-N 325.437 4.349 30 40 EIEB CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2cccc(C)c2)NC(=O)N1 6046306 RCIPRDDPBNEERZ-KRWDZBQOSA-N 340.810 4.159 30 40 EIEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)C3CCCC3)c2)c1 25048426 YRNYQWNFHTVHPS-UHFFFAOYSA-N 347.414 4.002 30 40 EIEB Cc1cc(C)c(C#N)c(NCc2cc(F)ccc2Br)n1 37999194 FUKMATUMRODVCH-UHFFFAOYSA-N 334.192 4.084 30 40 EIEB Cc1ccccc1[C@@H]1CCCN1CC(=O)N(CCC#N)c1ccccc1 48286743 PBPAUXMBWOBGHN-NRFANRHFSA-N 347.462 4.079 30 40 EIEB CCc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1 71976909 BUAHYIJPSTUYJE-DHZHZOJOSA-N 326.392 4.171 30 40 EIEB COc1cccc(-c2c(-c3ccc(C)cc3)c[nH]c(=N)c2C#N)c1OC 408984123 FCIGLQPEHQWNAV-UHFFFAOYSA-N 345.402 4.025 30 40 EIEB C=CCN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S 1215341 KKCZWDOYIVIUTL-XFFZJAGNSA-N 330.261 4.381 30 40 EIEB O=C(O)c1ccc(COc2ccccc2/C=N/Nc2ccccc2)cc1 4739419 HDDBNRHFDIQVCW-HYARGMPZSA-N 346.386 4.410 30 40 EIEB O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(O)cc1 5128129 XFTXBHHMMXTQIV-PKNBQFBNSA-N 335.315 4.457 30 40 EIEB O=C(/C=C/c1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1 5129637 CCMGNLFKTOHALE-RUDMXATFSA-N 327.811 4.073 30 40 EIEB C=CCn1c(S[C@H]2CCCCC2=O)nnc1-c1ccc(Cl)cc1 6071633 IVPAQQFNYUKCOR-HNNXBMFYSA-N 347.871 4.388 30 40 EIEB CSc1ccc(/C=C/C(=O)c2cccc(N3CCOCC3)c2)cc1 11334634 QJHXNQOHFHFGIR-JXMROGBWSA-N 339.460 4.141 30 40 EIEB CCN(CC)c1ccc(/N=C2\C(=O)N(c3ccccc3)N=C2C)c(C)c1 16678408 ZTFUOYOBIJVOTA-XDOYNYLZSA-N 348.450 4.336 30 40 EIEB C[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)[C@@H](C#N)c1ccccn1 96416154 JWXXCVRKQDLWSN-WFASDCNBSA-N 332.325 4.155 30 40 EIEB C=CCOc1ccc(C(=O)N[C@@H](CC)c2ccc(OC)c(C)c2)cc1 223386393 MSGKVHBAKSLDMS-IBGZPJMESA-N 339.435 4.450 30 40 EIEB Cc1ccc(C(=O)O)cc1/N=C\c1cccn1-c1ccc(N(C)C)cc1 408950149 DQNGRYTXSBWBND-HMAPJEAMSA-N 347.418 4.301 30 40 EIEB C=CCc1cccc2cc(C(=O)Nc3ccc(C)cc3C)c(=O)oc12 322156 ZYXJAYYHIZMING-UHFFFAOYSA-N 333.387 4.391 30 40 EIEB CCc1ccc(/C=C2\S/C(=N\c3ccc(OC)cc3)NC2=O)cc1 5551581 FQHBNLVSUBEVEW-ATVHPVEESA-N 338.432 4.149 30 40 EIEB COc1ccc(Br)cc1/C=C/C(=O)c1ccc(C#N)cc1 6048603 IHRRFIBARNCEHA-SOFGYWHQSA-N 342.192 4.225 30 40 EIEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2ccccc2o1 7893744 DAWDJRWKLZSNCO-LICLKQGHSA-N 340.295 4.085 30 40 EIEB Cc1nc(N[C@@H](C)Cc2ccccc2)c(C#N)c2c1COC(C)(C)C2 20840562 RBRXNMUAENMZRW-AWEZNQCLSA-N 335.451 4.156 30 40 EIEB N#Cc1ccc(N2CCC(=Cc3cccc(F)c3)CC2)c([N+](=O)[O-])c1 48302508 JOFGWXFYHRIWCN-UHFFFAOYSA-N 337.354 4.289 30 40 EIEB CCc1cccc2c(C3=CCN(c4ccc(C#N)cn4)CC3)c[nH]c12 71834321 RAJDQDBEKVHELI-UHFFFAOYSA-N 328.419 4.291 30 40 EIEB CCc1nnc([C@H](C)Nc2ccc(Oc3cccc(C#N)c3)cc2)o1 96437081 LHGCKKWVEWGZEA-ZDUSSCGKSA-N 334.379 4.469 30 40 EIEB C=CCN(c1ccccc1F)S(=O)(=O)c1ccc2ccccc2c1 225052988 RHSCVFUDIGNZIQ-UHFFFAOYSA-N 341.407 4.360 30 40 EIEB c1nc(NN=C2C3CC4CC(C3)CC2C4)c2c3c(sc2n1)CCC3 6510256 BOPMVFIYPOKBSX-UHFFFAOYSA-N 338.480 4.404 30 40 EIEB Cc1cccc(-n2c(NN=C3CCCC3)nc3ccccc3c2=O)c1C 7864382 KICYOHQSZWNSJR-UHFFFAOYSA-N 346.434 4.344 30 40 EIEB Cc1noc2c1[C@@H](C(C)C)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 20733022 AFHHHLFGAJOBGJ-SUMWQHHRSA-N 338.407 4.255 30 40 EIEB CNc1c(/N=C(\O)Nc2ccc(Cl)cc2)c(=O)oc2ccccc12 28048806 QHQLWBZDDPZXNL-UHFFFAOYSA-N 343.770 4.146 30 40 EIEB CCOC1(C(=O)Nc2ccc(OC(C)C)cc2C#N)CCCCC1 225830060 IRIMKJWOUQPMSE-UHFFFAOYSA-N 330.428 4.023 30 40 EIEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccccc2)S1 408871118 XXQBBXUQVKSIFH-DHDCSXOGSA-N 344.823 4.240 30 40 EIEB C=CCn1c([C@H]2CC(=O)N(c3cccc(C)c3)C2)nc2ccccc21 523981 OMOLIKRSTNIWAR-INIZCTEOSA-N 331.419 4.051 30 40 EIEB C=CCn1c(SCc2c(F)cccc2F)nnc1-c1cccnc1 530382 OWLLUSUYEGGAQC-UHFFFAOYSA-N 344.390 4.097 30 40 EIEB N#C[C@H]1C=C(Cl)c2ccc(Cl)cc2N1C(=O)c1ccccc1 1718209 KRVKFLXGPCFEAO-CYBMUJFWSA-N 329.186 4.472 30 40 EIEB CC/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(OC(F)F)cc1 5786373 HVDODBVBQJTKHG-HMMYKYKNSA-N 335.310 4.422 30 40 EIEB C=CCN1C(=O)c2ccccc2N[C@H]1c1ccccc1OC(F)(F)F 12517098 VYVAJTIMUKOESJ-MRXNPFEDSA-N 348.324 4.338 30 40 EIEB COc1ccc(OC)c(C(=O)/C=C/Nc2cc(Cl)ccc2C)c1 51318586 DBEULLVFEPTSDH-CMDGGOBGSA-N 331.799 4.474 30 40 EIEB CCOC(=O)C1=C(O)c2ccccc2C(=O)/C1=C\c1ccc(C)cc1 95108966 XKJNCIIGYRXXCE-ATVHPVEESA-N 334.371 4.107 30 40 EIEB CCCOc1ccc(NC(=O)[C@@]2(OCC)CCC[C@@H](C)C2)c(C#N)c1 225832887 IECJIZAUJFMQHC-FOIQADDNSA-N 344.455 4.271 30 40 EIEB Cc1cc(C(=O)O)ccc1/N=C/c1ccc(N2CCCC2)c(F)c1 409072073 ASECQKOIFWRJHK-CIAFOILYSA-N 326.371 4.183 30 40 EIEB Fc1ccccc1-n1cccc1/C=N/Nc1ccc(C(F)(F)F)cn1 409104468 ZWATYFRAJMLAIF-FOKLQQMPSA-N 348.303 4.476 30 40 EIEB C/C(=N\Nc1ccccc1[N+](=O)[O-])c1cc(Cl)cc(Cl)c1O 5294531 CNQHJJNZXQJVAF-CAOOACKPSA-N 340.166 4.443 30 40 EIEB Cc1cc(SCC(=O)Nc2cccc(C#N)c2)nc2ccccc12 6788609 UPQYFSSLMXTKFJ-UHFFFAOYSA-N 333.416 4.146 30 40 EIEB N#Cc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 8705908 ZRHGGKGWTVJHSY-BJMVGYQFSA-N 349.390 4.473 30 40 EIEB Cc1nc(Nc2nc3ccccc3o2)nc(-c2ccc(F)cc2)c1C#N 9087776 AZQZFIZPDVSJOJ-UHFFFAOYSA-N 345.337 4.348 30 40 EIEB C=CCN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1 224687616 UQOBNTBKPOHWJP-UHFFFAOYSA-N 335.856 4.338 30 40 EIEB CC[C@@H](C)n1nc(OCc2cc(C(C)C)ccc2C)c(C#N)c1N 225833875 OSBWIIORHIXFHF-CQSZACIVSA-N 326.444 4.319 30 40 EIEB Cc1cc(C)c(C#N)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 981531 OTMVMNYEJUBPLF-UHFFFAOYSA-N 342.464 4.273 30 40 EIEB C=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@]1(O)C(C)=O 3650960 CAHSRYQWSFJFGS-VEYVBMQYSA-N 342.479 4.005 30 40 EIEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Nc1ccc(-c2ccccc2)cc1 7778434 XZJVJNVNJMYALZ-KKSFZXQISA-N 335.451 4.208 30 40 EIEB C=CCN(CC=C)Cc1c(C)nc2ccc(OCCC)cc2c1O 8717132 STWPICLBCXTHQT-UHFFFAOYSA-N 326.440 4.212 30 40 EIEB CCCc1nc(NC[C@H]2CCCO2)c(C#N)c2c1CSC(C)(C)C2 19707015 XABKKOPSDPTBOD-CYBMUJFWSA-N 345.512 4.065 30 40 EIEB N#Cc1cc(N[C@H]2CCO[C@]3(CCSC3)C2)ccc1C(F)(F)F 97379216 IDJXJQLNETULEQ-DZGCQCFKSA-N 342.386 4.044 30 40 EIEB CCN(CC)CN1C(=O)/C(=N\c2cccc(Cl)c2)c2ccccc21 200018909 OOXQJLFECGZFTE-UZYVYHOESA-N 341.842 4.107 30 40 EIEB C#CCOC(=O)c1ccc2[nH]c(-c3cccc(Cl)c3Cl)nc2c1 226236236 JBOCXPOVVAUUIX-UHFFFAOYSA-N 345.185 4.327 30 40 EIEB COc1cccc(/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)c1 408749770 TZIISYHXNKJDSQ-OQLLNIDSSA-N 344.823 4.240 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2ccco2)C[C@H]1c1ccccc1Cl 428103 KANHWBFBHPFEDX-KBXCAEBGSA-N 344.794 4.252 30 40 EIEB CCOc1ccc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1 529252 UTSMMPAUHUCUGT-UHFFFAOYSA-N 333.391 4.267 30 40 EIEB NC(=O)c1ccc(/N=C/c2cccc(OCc3ccccc3)c2)cc1 588213 IWHVHBNTUGYSIL-OEAKJJBVSA-N 330.387 4.115 30 40 EIEB CC(C)N1C(=O)S/C(=C\c2ccc(-c3ccc(C#N)cc3)o2)C1=O 1097362 DNRNARBGFLENLM-SXGWCWSVSA-N 338.388 4.263 30 40 EIEB Cc1ncc(CO)c(/C=N/c2ccc(Oc3ccccc3)cc2)c1O 5110556 CIFNHLKEWWBOPO-WSDLNYQXSA-N 334.375 4.131 30 40 EIEB CC[C@@H]1CCc2sc(-c3nnc(S[C@@H](C)C#N)n3C)cc2C1 5776365 QDOIBKNWULSQLE-WDEREUQCSA-N 332.498 4.063 30 40 EIEB O=C(O/N=C\c1ccccc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1 5897932 DIKMAIQRCOXQKB-IUXPMGMMSA-N 339.134 4.093 30 40 EIEB CC1=C(C(=O)c2ccccc2)[C@@H](c2cccc3ccccc23)NC(=O)N1 6050412 GECNUUKTTPUGMP-HXUWFJFHSA-N 342.398 4.351 30 40 EIEB C=CCOc1cccc(NC(=O)[C@@H](C)Oc2ccc(C)cc2C)c1 8499661 ANVYPHNHSRLCMW-MRXNPFEDSA-N 325.408 4.274 30 40 EIEB O=C1N/C(=N\c2ccc(F)cc2)S/C1=C/c1cc(Cl)ccc1O 33293484 NQHIVEIJPMHXAF-RIYZIHGNSA-N 348.786 4.076 30 40 EIEB CN(Cc1cccc(C#N)c1)C(=O)CCc1ccc(C(C)(C)C)cc1 36396130 BVWGIOJZSTUSPX-UHFFFAOYSA-N 334.463 4.447 30 40 EIEB C[C@@H](C#N)CSc1ccccc1NC(=O)c1c(F)cccc1F 65453216 XKDDMZVKMDWUPG-NSHDSACASA-N 332.375 4.469 30 40 EIEB Cc1ncsc1C(=O)Nc1sc(-c2ccccc2)cc1C#N 77687655 KOMNTVSELBIUQW-UHFFFAOYSA-N 325.418 4.304 30 40 EIEB O/C(CN1CCC[C@H](C(F)(F)F)C1)=N\c1cccc2ncccc12 82098431 DIIMPUBJYLEQIY-LBPRGKRZSA-N 337.345 4.097 30 40 EIEB Oc1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)cc1 547464 QWWJWVJTLYZPNJ-CAOOACKPSA-N 340.235 4.020 30 40 EIEB N#Cc1ccc(Cn2cc(C#N)c3cc(Br)ccc32)cc1 555403 PMFBRRRTACPTRO-UHFFFAOYSA-N 336.192 4.195 30 40 EIEB C[C@H](C#N)Sc1nnc(Cc2cccs2)n1C1CCCCC1 3506392 UHJMEKWBYBGSDE-GFCCVEGCSA-N 332.498 4.440 30 40 EIEB Cc1ccc(Nc2nnc(SC[C@@H](C#N)CCC#N)s2)c(C)c1 7033077 DABAREYIUZAPPL-CYBMUJFWSA-N 343.481 4.434 30 40 EIEB CC(C)(C)c1ccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc1 7333673 HUJJEYZQQNEAPW-UXBLZVDNSA-N 335.403 4.211 30 40 EIEB Cc1ccc(C(C)(C)C)cc1SCC(=O)N[C@](C)(C#N)C(C)C 7492507 KNCZGFXUKPLFLN-LJQANCHMSA-N 332.513 4.439 30 40 EIEB C=CCOc1cccc(NC(=O)[C@H](CC)Oc2ccc(OC)cc2)c1 14401253 OUWJVAUIFCTLIU-IBGZPJMESA-N 341.407 4.056 30 40 EIEB C=CCOc1c(Cl)cc(CNCCc2ccccc2)cc1OC 22074312 PIXDKHYGDDOATN-UHFFFAOYSA-N 331.843 4.246 30 40 EIEB CC(C)(C)[C@@H](NCCC(=O)Nc1sccc1C#N)c1cccs1 40155751 VMZNFXMAKHZMMF-HNNXBMFYSA-N 347.509 4.387 30 40 EIEB N#C[C@@H](C(=O)c1cccc(Cl)c1)c1nc(-c2ccncc2)cs1 128838390 HTVLXSQZWVJQLX-AWEZNQCLSA-N 339.807 4.349 30 40 EIEB C=CCSc1ccccc1C(=O)NCCSCc1ccco1 219802471 GPWXGUOSUNJXTH-UHFFFAOYSA-N 333.478 4.221 30 40 EIEB CCc1cccc2c1NC(=O)/C2=N\Nc1ccc(Cl)cc1Cl 223732078 PNSAFAZWENTCQX-UHFFFAOYSA-N 334.206 4.324 30 40 EIEB C=CCN(c1ccccc1CC)S(=O)(=O)c1ccc(SC)cc1 224973464 RGGIKPPEBQVJEO-UHFFFAOYSA-N 347.505 4.352 30 40 EIEB N#Cc1cccc(N2CCc3ccccc3[C@H]2Cc2ccccc2)n1 536391979 UBFZJJVWLYNLKY-OAQYLSRUSA-N 325.415 4.300 30 40 EIEB COc1ccc(OCCSc2nc(C)c(C)c(C)c2C#N)cc1 5089164 FNOPLRRCBYCNIK-UHFFFAOYSA-N 328.437 4.058 30 40 EIEB O=C(/C=C/c1ccc2c(c1)OCCO2)c1cccc(Br)c1 5127971 FYUYKIGFHAELNU-GQCTYLIASA-N 345.192 4.116 30 40 EIEB CCN/C(S)=N/N=C\c1ccccc1OCc1ccc(Cl)cc1 5236415 DOIRGGUUJKITDN-JAIQZWGSSA-N 347.871 4.148 30 40 EIEB COc1cc(C#N)ccc1OCc1ccc(Br)cc1F 5429858 RNTYEEWDBWWOLH-UHFFFAOYSA-N 336.160 4.047 30 40 EIEB COc1ccc(SCCCC(=O)Nc2sccc2C#N)cc1 10218048 SPOVYFKSTAHORA-UHFFFAOYSA-N 332.450 4.139 30 40 EIEB O=C1/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)CCc2cc(O)ccc21 58166467 FECMUJVRCLKQHW-KPKJPENVSA-N 329.739 4.166 30 40 EIEB Cc1cc(/N=C/c2ccc(-n3cncn3)cc2)ccc1Br 100101043 RUXFPCVPWQTTON-DJKKODMXSA-N 341.212 4.089 30 40 EIEB C=CCOC(=O)c1ccc(OCc2ccccc2F)c(OCC)c1 216821648 GDUMMTVDLNASON-UHFFFAOYSA-N 330.355 4.146 30 40 EIEB CCCCc1nc(SCc2ccc(Cl)cc2)nc(N)c1C#N 225892842 RKBTZSSUOLQJHR-UHFFFAOYSA-N 332.860 4.219 30 40 EIEB CC/N=C1/S/C(=C\c2c(OC)ccc3ccccc23)C(=O)N1CC 408930407 WQXYQVPHQTZTKK-QLJNEMMGSA-N 340.448 4.161 30 40 EIEB COc1cc(-c2c(-c3ccc(C)cc3)c[nH]c(=N)c2C#N)ccc1C 408986315 PQDBLFUGUNWWPQ-UHFFFAOYSA-N 329.403 4.325 30 40 EIEB CC1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2Cl)NC(=S)N1 5782272 NJQLAPGWKFYXFR-MRXNPFEDSA-N 342.851 4.016 30 40 EIEB O=C1CCCC2=C1[C@@H](c1ccncc1)c1c(ccc3ncccc13)N2 12375232 AYSPYVHHXPNIKX-IBGZPJMESA-N 327.387 4.194 30 40 EIEB CCCCc1nc(N2CCC(C)CC2)c(C#N)c2c1COC(C)(C)C2 13764349 FHXOYNAJGUONGK-UHFFFAOYSA-N 341.499 4.383 30 40 EIEB O=C(/C=C/c1ccc(-n2cncn2)cc1)c1cccc(C(F)(F)F)c1 58583019 HCYRAZNFGZGKBM-RMKNXTFCSA-N 343.308 4.182 30 40 EIEB COc1ccc(/C=C2/CCc3[nH]c4ccc(F)cc4c3C2=O)cc1O 97029946 YSSWLKFETWPNAZ-WQLSENKSSA-N 337.350 4.234 30 40 EIEB COc1ccc(C(=O)/C=C(\O)C(F)(F)C(F)(F)C(F)(F)F)cc1 101388655 SELKKFNQPHGUOZ-POHAHGRESA-N 346.198 4.153 30 40 EIEB CCOc1ccccc1/C=C1/S/C(=N\c2ccccc2)N(C)C1=O 101509237 BVFFZLFHPGHFSM-YWKYIXQJSA-N 338.432 4.319 30 40 EIEB CCOc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1C#N 225675790 HLLSZCDOMCRPFM-UHFFFAOYSA-N 334.419 4.407 30 40 EIEB CCCOC1(C(=O)Nc2ccc(O[C@H](C)CC)cc2C#N)CCCC1 225850836 ORRARSMVJVQUDG-OAHLLOKOSA-N 344.455 4.413 30 40 EIEB N#Cc1c(N)nc(SCc2ccccc2F)nc1C1CCCCC1 225895072 RHEZODKLIMDPNV-UHFFFAOYSA-N 342.443 4.410 30 40 EIEB COc1ccc(Cl)c(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1 575360371 DPUYORNIOLZLHB-UHFFFAOYSA-N 338.606 4.364 30 40 EIEB CN(C)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CCC3)cc1 107396 SPFWZALESYYYBI-OAQYLSRUSA-N 333.435 4.338 30 40 EIEB C=C(C)CSc1nc(N)c2c3c(sc2n1)CO[C@H](CCC)C3 553967 QOLZBVOQBMFWPJ-SNVBAGLBSA-N 335.498 4.183 30 40 EIEB CCCCCCCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 2061806 OWJLJGAIRLWMRT-UHFFFAOYSA-N 343.471 4.174 30 40 EIEB Cc1cc(OCCCC(=O)Nc2ccc(C#N)cc2)ccc1Cl 3445018 PFUQCOCNACEJBX-UHFFFAOYSA-N 328.799 4.318 30 40 EIEB N#Cc1ccc(OC(=O)COc2ccc(Oc3ccccc3)cc2)cc1 4070103 AEKCKSCRSZJUQZ-UHFFFAOYSA-N 345.354 4.335 30 40 EIEB C=CCn1c(SCc2ccccc2)nnc1-c1ccc(OC)cc1 4357253 ZSYACLQDUZTGEC-UHFFFAOYSA-N 337.448 4.432 30 40 EIEB CC(CNC(=O)c1ccc(C#N)cc1)(c1ccccc1)c1ccccc1 12751478 QKWIFJRNTGBIAW-UHFFFAOYSA-N 340.426 4.294 30 40 EIEB Cc1n[nH]c(C)c1[C@@H]1CCCCCN1C(=O)Nc1ccc(C#N)cc1 92868510 JZSREUPQQSNTIZ-KRWDZBQOSA-N 337.427 4.047 30 40 EIEB CCOCCn1c(C#N)cc(N)c1Oc1cc(C(C)C)ccc1C 225887078 KBXYPUPQARNUGI-UHFFFAOYSA-N 327.428 4.203 30 40 EIEB Cc1cc(Oc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc(C)c1Cl 82313 OKSOFBGJIOFMKN-UHFFFAOYSA-N 327.727 4.401 30 40 EIEB CCCCCNc1ccc(C#N)c(OCCN2CCCC[C@@H]2C)c1 1661194 GEBPRIZEKVVPEZ-KRWDZBQOSA-N 329.488 4.414 30 40 EIEB Cc1cccc2cc(/C=N/Nc3ccc(C(=O)O)cc3)c(Cl)nc12 5529715 ZRNLJRYTSIRDMV-KEBDBYFISA-N 339.782 4.341 30 40 EIEB O/C(CCN(Cc1cccs1)C[C@@H]1CCCO1)=N\c1ccccc1 22199643 VCNDLBSCBWPJDG-KRWDZBQOSA-N 344.480 4.407 30 40 EIEB COc1ccc(NC(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CC#N)C=C2C)cn1 30882591 UFNYSUTUEGBOSK-RYRKJORJSA-N 341.455 4.187 30 40 EIEB biogenic,in-vitro Cc1cccc(CCC(=O)[C@H](C#N)c2nc(-c3ccccn3)cs2)c1 48314079 JELAGMNULNOJKT-INIZCTEOSA-N 347.443 4.323 30 40 EIEB C=CCN([C@@H]1CCc2ccccc21)S(=O)(=O)/C=C\c1ccccc1 48557668 OKDMKYWYCABLQM-FZWACIFYSA-N 339.460 4.163 30 40 EIEB COc1ccc([C@H](C)/N=C/c2cc(Br)ccc2O)cc1 57412003 HZPFYHSKQOETIF-HPAYWCODSA-N 334.213 4.343 30 40 EIEB CN(CCC#N)C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 57995853 NZUWFRILZLYUKP-UHFFFAOYSA-N 332.325 4.358 30 40 EIEB COc1ccc2cc(C3=C/C(=N/Nc4ccccc4)C(=O)O3)ccc2c1 408724652 DFAXFHWVYSSYEO-NMWGTECJSA-N 344.370 4.214 30 40 EIEB Cc1ccc(NC(=O)O/N=C/c2ccc(Br)cc2)cc1 315495 JEOONNDBWXYJSK-LICLKQGHSA-N 333.185 4.340 30 40 EIEB C=C(C)COc1ccc([C@@H]2N=C(O)c3ccccc3O2)cc1OC 2137985 YHAPJHQNXDQHMD-LJQANCHMSA-N 325.364 4.046 30 40 EIEB biogenic 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 12657031 MXNIOJVTFHRXCI-KJYRFASTSA-N 344.495 4.182 30 40 EIEB biogenic C=CCOc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)cc1 14398377 HKBOJXQFAHQTHS-UHFFFAOYSA-N 336.435 4.494 30 40 EIEB C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCC1=CCOC1=O 31168152 WTKBZJAWPZXKJU-IDPBPBMLSA-N 346.467 4.202 30 40 EIEB endogenous,in-man C=CCN(Cc1nnc(-c2ccco2)o1)Cc1ccc(Cl)s1 58013813 NUIWBYGRXOGUQD-UHFFFAOYSA-N 335.816 4.233 30 40 EIEB CCCCCC[C@H](O)C[C@@H]1O[C@@H]1CCCCCCCC(=O)OC 101099317 JTZNGIXLOGCDSA-KSZLIROESA-N 328.493 4.379 30 40 EIEB CC(=O)[C@H]1[C@H](S)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118933558 HTBOVUXSVLNKHT-YRWKUUEZSA-N 348.552 4.424 30 40 EIEB CCCO[C@@](C)(C(=O)Nc1ccc(O[C@H](C)CC)cc1C#N)C1CC1 225858692 PNMZDMNBZJVBQS-JLTOFOAXSA-N 344.455 4.269 30 40 EIEB COc1ccc(OCc2nc(C#N)c(N[C@@H](C)c3ccccc3)o2)cc1 108176 BFIWLTQVBXPJLZ-AWEZNQCLSA-N 349.390 4.307 30 40 EIEB CC1(C)CC(=O)C2=C(C1)Oc1nc3ccccc3cc1[C@@H]2C(C#N)C#N 549023 QSIBZGFYPPYQFF-SFHVURJKSA-N 343.386 4.017 30 40 EIEB N#Cc1ccc(-c2ccc(Cl)cc2)n(Cc2ccc(F)cc2)c1=O 1402958 SYSDWHUJGJBAEW-UHFFFAOYSA-N 338.769 4.228 30 40 EIEB C=CCn1c(SC/C=C/c2ccccc2)nnc1-c1ccncc1 5500103 LWFHZFRYJLDPMO-RMKNXTFCSA-N 334.448 4.332 30 40 EIEB Cc1cc(/C=N/c2cccc(F)c2)c(C)n1NC(=O)c1ccccc1 8334662 JCCNVGAAOLEKGJ-LPYMAVHISA-N 335.382 4.379 30 40 EIEB CCCOc1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1 8628352 VSECCNYSIHIXDB-UHFFFAOYSA-N 334.379 4.009 30 40 EIEB COc1cc2c(c(OC)c1)[C@H](c1cccs1)C1=C(CCCC1=O)N2 18200044 ALBWOZKSJQVSCD-LJQANCHMSA-N 341.432 4.330 30 40 EIEB C=CCN(C(=O)/C=C/c1cccnc1)c1nc(-c2ccccc2)cs1 30873069 KWBZOKQTPAUTHX-ZHACJKMWSA-N 347.443 4.438 30 40 EIEB CC(=O)Nc1ccc(/C=C2/CCc3[nH]c4ccc(F)cc4c3C2=O)cc1 97029942 DJUHORVMLSBRKQ-UVTDQMKNSA-N 348.377 4.478 30 40 EIEB Cc1ccc(S(=O)(=O)O/N=C2/CCC/C2=C\c2ccccc2)cc1 104281750 VHBRMOOAPJMGDU-QNZHOBDDSA-N 341.432 4.324 30 40 EIEB Cc1ccc(N/N=C2\C(=O)Nc3c2cccc3C(F)(F)F)c(C)c1 223742556 CJNHXODHXVOMOM-UHFFFAOYSA-N 333.313 4.091 30 40 EIEB Fc1ccc(/C=N/Nc2nc(-c3ccco3)cc(C(F)F)n2)s1 252500560 SXUWXSHSUDNWBJ-CNHKJKLMSA-N 338.314 4.321 30 40 EIEB CSC1=N[C@@H](c2ccco2)C(C(C)=O)=C(C)N1c1ccccc1 408732674 XFUMWXNQCGPNQL-KRWDZBQOSA-N 326.421 4.423 30 40 EIEB C=C[C@@H](C/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 4154881 RHBSKIAGHCMHAJ-FHXOWUIVSA-N 340.339 4.261 30 40 EIEB CC(C)c1ccccc1-n1c(S[C@H](C)C#N)nnc1-c1cccnc1 4827942 BUJZVOPXMBVEEW-CQSZACIVSA-N 349.463 4.457 30 40 EIEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1ccc(Cl)cc1 5551006 WPBIRJGRRAYIDF-ZROIWOOFSA-N 332.787 4.371 30 40 EIEB O=C1O[C@@H](c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)=C1O 5819010 CFVXCFJFUSSHSC-INIZCTEOSA-N 349.169 4.286 30 40 EIEB CC[C@]1(C)NC(=O)N(/N=C/c2c3ccccc3cc3ccccc23)C1=O 6450075 WSJDCQFULIBXIX-UKKLRFBMSA-N 345.402 4.047 30 40 EIEB COc1cc(C#N)ccc1OC(=O)c1cc2c(s1)CCCCC2 6998207 VFNNAJPEDROGRW-UHFFFAOYSA-N 327.405 4.116 30 40 EIEB Cc1csc(N(C(=O)COc2ccc(C#N)cc2)c2ccccc2)n1 7688886 AVGHQNHFZRLBEV-UHFFFAOYSA-N 349.415 4.067 30 40 EIEB CCOc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OC(F)F 7718063 OMUGZNWHHYIZLH-YCRREMRBSA-N 334.318 4.288 30 40 EIEB C=CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1 8554722 NFFCREFDKZHWEO-UHFFFAOYSA-N 332.197 4.266 30 40 EIEB Cc1cc(C(F)(F)F)c(C#N)c(SCc2ccccc2C#N)n1 9306528 SSLNONZMCLATTL-UHFFFAOYSA-N 333.338 4.444 30 40 EIEB CCN1C(=O)N[C@H](c2ccccc2)C(C(=O)/C=C/c2ccccc2)=C1C 12389453 DVMVJQUMNLMBLV-IBUXMESJSA-N 346.430 4.329 30 40 EIEB S=C(N/N=C/c1ccccc1Cl)NC12CC3CC(CC(C3)C1)C2 16919423 MUPUWUKOLMHHHP-RGVLZGJSSA-N 347.915 4.107 30 40 EIEB C[C@@H](SCc1ccccc1)C(=O)[C@@H](C#N)c1nc2ccccc2[nH]1 48813308 ONLVPBRHFIBPAL-UKRRQHHQSA-N 335.432 4.061 30 40 EIEB Cc1csc([C@@H](C#N)C(=O)C[C@H](c2ccccc2)C(F)(F)F)n1 71799766 HIFKJAAKZDZYDR-QWHCGFSZSA-N 338.354 4.364 30 40 EIEB Cc1csc([C@H](C#N)C(=O)c2ncoc2-c2ccccc2Cl)n1 76089960 JMQCGMQKZGMUAQ-LLVKDONJSA-N 343.795 4.250 30 40 EIEB CCCCCCCC[C@@H](O)[C@H](O)CCCCCCCC(=O)OC 85603892 RITHLQKJQSKUAO-QZTJIDSGSA-N 330.509 4.363 30 40 EIEB in-vitro CCCO[C@@](C)(C(=O)Nc1ccc(OCC(C)C)cc1C#N)C1CC1 225858733 WIPJWMNVSUGMCC-HXUWFJFHSA-N 344.455 4.127 30 40 EIEB CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C)cc1 4626417 BUTBGYOWKKIGQB-APWZRJJASA-N 343.467 4.496 30 40 EIEB Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/c1cccnc1 16756637 YIJPQKVVSVXOGQ-XQNSMLJCSA-N 345.450 4.317 30 40 EIEB Oc1c(/C=N/c2ccc(N3CCOCC3)cc2)ccc2ccccc12 38170994 DZQMKKDIXIQVLE-PXLXIMEGSA-N 332.403 4.133 30 40 EIEB Cc1ccccc1[C@H]1CCCN1CC(=O)N(CCC#N)c1ccccc1 48286745 PBPAUXMBWOBGHN-OAQYLSRUSA-N 347.462 4.079 30 40 EIEB C=CCCC(=O)N1CCC[C@@H](c2nc3ccccc3n2C(C)C)C1 72283719 KUNJTLJBVUBAPG-MRXNPFEDSA-N 325.456 4.289 30 40 EIEB CCOC(=O)c1csc([C@H](C#N)C(=O)[C@@H](C)CC2CCCCC2)n1 75612631 RIMPKILRMCTJGM-GXTWGEPZSA-N 348.468 4.103 30 40 EIEB CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccccc1 103087389 PTEOTLMOIZESGP-LFVOPCPISA-N 349.430 4.217 30 40 EIEB CCC[C@@](C)(OCC)C(=O)Nc1ccc(O[C@H](C)CC)cc1C#N 225822560 XADINZGGRHWXDL-AUUYWEPGSA-N 332.444 4.269 30 40 EIEB CCCCC[C@](C)(OCC)C(=O)Nc1ccc(OCC)c(C#N)c1 225827220 CLQULUNNYMSVBB-IBGZPJMESA-N 332.444 4.271 30 40 EIEB COc1ccccc1OCc1nc(C#N)c(N[C@@H](C)c2ccccc2)o1 527632 FWOZASBOPBFVQZ-AWEZNQCLSA-N 349.390 4.307 30 40 EIEB CC(Nc1ccc(C)cc1)=C1C(=O)CC(c2cccs2)CC1=O 4741325 WSQUZKLYHGRHLD-UHFFFAOYSA-N 325.433 4.458 30 40 EIEB CCCOc1ccc(/C=N/Nc2nc(C)cc(C)n2)c(OCCC)c1 4924057 LAJHWCWJVMAPOT-DEDYPNTBSA-N 342.443 4.117 30 40 EIEB Cc1cccc(C)c1NC(=O)/C(C#N)=N/Nc1ccc2ccccc2c1 6508485 OYAFPWTXYVNXEG-NCELDCMTSA-N 342.402 4.387 30 40 EIEB C=CCc1cc(CN(C)Cc2ccc(SC)cc2)c(O)c(OC)c1 33034007 AGWKPWWEPGKNAA-UHFFFAOYSA-N 343.492 4.483 30 40 EIEB C#Cc1ccc(C#Cc2ccc(C#Cc3ccc([N+](=O)[O-])cc3)cc2)cc1 82049669 FFQJHGIWALAWCI-UHFFFAOYSA-N 347.373 4.376 30 40 EIEB CCOC(=O)CC1=N/C(=N\c2ccc(Cl)c(Cl)c2)SC1 104274493 ABXNQFSABMXXDG-DTQAZKPQSA-N 331.224 4.122 30 40 EIEB COc1ccccc1/N=C/c1ccccc1I 408553440 ZBLFLYCHPCFZSG-MHWRWJLKSA-N 337.160 4.050 30 40 EIEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(Sc2ccccc2)o1 409089696 OVXJSSRNPDJXNA-WOJGMQOQSA-N 340.364 4.180 30 40 EIEB Nc1ccccc1N/C(=C\C(=O)C(F)(F)C(F)F)c1ccccc1 3765129 MIJUGNQWTZIAEM-UVTDQMKNSA-N 338.304 4.191 30 40 EIEB N#Cc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)cc1 4176895 SNSNTDJFAHPYPG-UHFFFAOYSA-N 326.355 4.042 30 40 EIEB CCCCN(C)c1nc(SC)nc(-c2ccc(C)cc2)c1C#N 19820651 UYLCUTDTUOVFCH-UHFFFAOYSA-N 326.469 4.282 30 40 EIEB COc1ccccc1CN/N=C/c1cc(C)n(-c2ccccc2)c1C 20762438 FCWLIQZWMKQJQH-HZHRSRAPSA-N 333.435 4.226 30 40 EIEB N#Cc1ccc(-c2csc(NC(=O)Nc3cccs3)n2)cc1 38550338 WHVKDQBADDYTFD-UHFFFAOYSA-N 326.406 4.387 30 40 EIEB CC(=O)C1=C(O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(Cl)cc1 50278532 UZTCONURPMOSRW-KNTRCKAVSA-N 342.738 4.241 30 40 EIEB COc1ccc(OC)c([C@H]2CCCN2c2cccc(F)c2C#N)c1 58368692 LYJXBYRSNPZCTG-QGZVFWFLSA-N 326.371 4.056 30 40 EIEB CC(=O)c1ccc(Oc2ccc(C(=O)N(C)[C@@H](C)CC#N)cc2)cc1 89849341 YEDQWONEGMZXFM-AWEZNQCLSA-N 336.391 4.056 30 40 EIEB O=[N+]([O-])c1cc2oc3c(c2c(/C=N\c2ccccn2)c1O)CCCC3 100455813 GQILUKOQIXISMJ-JMIUGGIZSA-N 337.335 4.071 30 40 EIEB C#C[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@]2(C)O)C1 253604717 DJTOPBVAPKKSCO-OEOIFFENSA-N 330.512 4.144 30 40 EIEB Cc1cccc(C)c1OCC(=O)Nc1oc(-c2ccccc2)cc1C#N 144021 KVSQQLLGVCJRDR-UHFFFAOYSA-N 346.386 4.453 30 40 EIEB O=C(/C=C/c1ccco1)C(C(=O)c1ccccc1)=C1SCCS1 1083788 XEWITQGOSIUXTN-CMDGGOBGSA-N 342.441 4.436 30 40 EIEB Cc1ccc([C@@H]2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1 4725876 ODVMQYMRJGTQMZ-LJQANCHMSA-N 341.410 4.297 30 40 EIEB C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1ccc([N+](=O)[O-])cc1 5362351 QZHHATZCAHOVCT-HYARGMPZSA-N 347.378 4.196 30 40 EIEB Cc1nn(-c2ccccc2)c(O)c1/C=N/c1sc(C)c(C)c1C#N 6556476 ZRRFBDVLSGVNHY-KEBDBYFISA-N 336.420 4.187 30 40 EIEB COc1ccc(OC)c([C@H]2CCCN2Cc2cc(C#N)ccc2F)c1 11436422 CIZQFEFSZJSMQS-LJQANCHMSA-N 340.398 4.052 30 40 EIEB N#Cc1cccc(OCc2csc(COc3ccc(F)cc3)n2)c1 12922968 TVQHPYWQWZHPOW-UHFFFAOYSA-N 340.379 4.312 30 40 EIEB C=CCN(C(=O)CCc1cccs1)c1nc2c(s1)CCCC2 32674265 AXYYIEIXYMUKCR-UHFFFAOYSA-N 332.494 4.235 30 40 EIEB CC(C)c1c(O)c(O)c2c(c1O)C(=O)C(O)=C1C(C)(C)CCC[C@]12C 33780106 XPYRMWZAUHBOPE-FQEVSTJZSA-N 346.423 4.403 30 40 EIEB biogenic,in-vitro Cc1ccc(N/C=C(/C(=O)c2ccco2)C(=O)C(F)(F)F)c(C)c1 100862334 LIRTXXDRNUIRCD-XFXZXTDPSA-N 337.297 4.207 30 40 EIEB CCCO[C@](C)(CC)C(=O)Nc1ccc(OCC(C)C)cc1C#N 225839662 XAXSMITZABDHSV-LJQANCHMSA-N 332.444 4.127 30 40 EIEB C=CCc1cc(C=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 5651997 KFBUQNWCJDYAQR-UHFFFAOYSA-N 341.363 4.114 30 40 EIEB C=CCSc1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 6834499 XECQTRVJAMGORY-UHFFFAOYSA-N 346.264 4.375 30 40 EIEB CCn1c(Cc2ccccc2)nnc1SCc1cccc(C#N)c1 8747944 NMWLAGQVWJPJRI-UHFFFAOYSA-N 334.448 4.053 30 40 EIEB N#Cc1ccc(NC(=O)c2ncoc2-c2ccccc2F)cc1Cl 13565421 HRJWFGPIXOBVHA-UHFFFAOYSA-N 341.729 4.258 30 40 EIEB C=CCN(C(=O)c1cc(C2CC2)nc2onc(C)c12)c1ccccc1 84066706 WEXIOBWSYWZOJI-UHFFFAOYSA-N 333.391 4.241 30 40 EIEB COc1ccc([C@H](Nc2ncccc2C#N)c2ccc(C)cc2)cc1 95369573 ZRUNJKXNSJFDSA-HXUWFJFHSA-N 329.403 4.472 30 40 EIEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)NCc1nc3ccccc3n1CC)C2 100769883 COWXGEDRTFBPQG-VFNWGFHPSA-N 337.467 4.055 30 40 EIEB CCOC(=O)c1sc(NC(=O)c2ccccc2Cl)c(C#N)c1C 1965028 JVJMZXHFROOVEV-UHFFFAOYSA-N 348.811 4.011 30 40 EIEB COc1ccc(C/C(C)=N/NC(=S)Nc2ccc(Cl)cc2)cc1 5417306 PPIYTGBVCIRTTE-UDWIEESQSA-N 347.871 4.254 30 40 EIEB N#Cc1cccc(NC(=O)CNc2ccccc2-c2ccccc2)c1 11618669 PDINLNZDKOWWLE-UHFFFAOYSA-N 327.387 4.276 30 40 EIEB CSc1nc(C2CC2)cc(C(=O)Nc2cc(F)cc(F)c2)c1C#N 31940916 ZVCZPPRNKCBEEE-UHFFFAOYSA-N 345.374 4.083 30 40 EIEB CC(C)n1cc(C(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)cn1 60298935 GTTPMVPJAVWILA-HWKANZROSA-N 328.799 4.332 30 40 EIEB C=CCc1cc(C(=O)N[C@H](C)c2ccc3c(c2)CCC3)ccc1OC 223196840 LRSPKLPJWGMTEL-OAHLLOKOSA-N 335.447 4.403 30 40 EIEB C=CCOc1ccc(NC(=O)CCc2ccc(OC)c(C)c2)cc1 225377375 GRZQPVZDCIUART-UHFFFAOYSA-N 325.408 4.140 30 40 EIEB CCCC[C@@](C)(OC)C(=O)Nc1ccc(O[C@H](C)CC)cc1C#N 225800732 ACNVXHKVAQROLA-AUUYWEPGSA-N 332.444 4.269 30 40 EIEB COC(=O)c1ccc(C)c(/N=C\c2ccc(N3CCCC3)c(C)c2)c1 408846139 IQFUZDZTHDMTLI-HMAPJEAMSA-N 336.435 4.441 30 40 EIEB CC(C)/N=C1/NCCCCCOc2ccccc2Oc2ncccc21 643571687 PLFJKQJJYYAHGT-UHFFFAOYSA-N 339.439 4.181 30 40 EIEB N#CC1(c2ccccc2)CCN(c2cccc(C(F)(F)F)n2)CC1 1888910676 NJHXGMSLMDJGJG-UHFFFAOYSA-N 331.341 4.162 30 40 EIEB CC(=C1C(=O)c2ccccc2C1=O)N1CCC(Cc2ccccc2)CC1 193809 WMBFTHWLGQMQCO-UHFFFAOYSA-N 345.442 4.294 30 40 EIEB CC1([C@@](O)(C#CC[N+]2(C)CCCCC2)c2ccccc2)CCCC1 1252172 SREZLEGEUBEVGK-JOCHJYFZSA-N 326.504 4.088 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2cccs2)C[C@@H]1c1ccccc1 4119635 MFZHTTMGYRNZIK-CRAIPNDOSA-N 326.417 4.067 30 40 EIEB CCOc1cc(C=C2C(=O)CC(C)(C)CC2=O)ccc1OCC(C)C 6844843 MAZSDUKLCHYZPE-UHFFFAOYSA-N 344.451 4.462 30 40 EIEB COc1cc(/C=N/O)cc(Cl)c1OCc1cccc(Cl)c1 11945178 XIDADUMEIUFKTM-QGMBQPNBSA-N 326.179 4.389 30 40 EIEB COc1ccc(/C=N\N=C2c3ccccc3-c3ccccc32)cc1O 16921038 WOKDMWCGKHATIE-XKZIYDEJSA-N 328.371 4.253 30 40 EIEB CC(=O)CSc1nc(N[C@H](C)c2ccccc2)cc(C)c1C#N 20459380 WNMVQBOPNOBYCQ-CQSZACIVSA-N 325.437 4.116 30 40 EIEB C=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(-c2ccco2)[nH]n1 32198644 KZSWFHUHUZQAFT-UHFFFAOYSA-N 347.827 4.213 30 40 EIEB C=C[C@@H](CC(=O)N1CCC(Nc2cccc(C)n2)CC1)c1ccccc1 95442937 DBLBAWONSHQZDA-SFHVURJKSA-N 349.478 4.153 30 40 EIEB C#CCOC(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 216807762 QYLUUBTXKOQHTH-UHFFFAOYSA-N 335.186 4.362 30 40 EIEB CCOC(=O)c1c(-n2c(C)cc(C#N)c2C)sc2c1CCCC2 223718069 NPAXRODFAHHPQV-UHFFFAOYSA-N 328.437 4.083 30 40 EIEB N#CCc1ccc(NC(=S)NCCCc2ccc(Cl)cc2)cc1 225543743 MYYUEPSACWLYHI-UHFFFAOYSA-N 343.883 4.325 30 40 EIEB CCN(CC)c1ccc(/C=N/c2cc([N+](=O)[O-])ccc2C)c(O)c1 296951 BNZUOUBLHCHDIS-XDHOZWIPSA-N 327.384 4.206 30 40 EIEB C=CCOc1cc2c(cc1C(C)(C)c1ccc(OC)cc1)OCO2 1587074 NZXACDWITJEEEN-UHFFFAOYSA-N 326.392 4.315 30 40 EIEB N#Cc1c(NC(=O)CSc2ccc(F)cc2)sc2c1CCCC2 3353739 JPTGDSKQHMQWJO-UHFFFAOYSA-N 346.452 4.368 30 40 EIEB C=CCN1C(=O)S/C(=C/c2ccc(-c3ccccc3C#N)o2)C1=O 4472425 JQVWZUZTPUUWOI-MHWRWJLKSA-N 336.372 4.041 30 40 EIEB CC1(C)SC(=S)N(c2ccccc2)[C@H]1/[N+]([O-])=C/c1cccs1 4785490 OJNUUXQUARQEIT-RQNDZEIBSA-N 348.518 4.320 30 40 EIEB CC(=O)/C(=C/c1ccc(Br)cc1)C(=O)c1ccccc1 5601718 NRIKPQQQXLNGFG-WJDWOHSUSA-N 329.193 4.304 30 40 EIEB COc1ccc(C/N=C(/S)N[C@H](C)CCc2ccccc2)cc1 13684649 PKFBVRFKHNBDKJ-OAHLLOKOSA-N 328.481 4.092 30 40 EIEB FC(F)(F)c1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1 32101724 HYUMXKUQHDJPSK-LPYMAVHISA-N 334.341 4.293 30 40 EIEB Cc1sc(NC(=O)c2cnc(-c3ccco3)s2)c(C#N)c1C 71799818 MKFBBGXGOYAATH-UHFFFAOYSA-N 329.406 4.205 30 40 EIEB O=C1C=C(Sc2ccccc2)C(=O)C=C1Nc1ccc(Cl)cc1 101239316 HONYIIZOQZKZPB-UHFFFAOYSA-N 341.819 4.464 30 40 EIEB CCCCCCCCCCCCCCN1CCS(=O)(=O)CC1 104188573 CQCUZDOYARSPPM-UHFFFAOYSA-N 331.566 4.418 30 40 EIEB C=CCNC(=O)c1ccc(OCC)c(COc2cccc(Cl)c2)c1 224485519 DWUICYOVDIVRBG-UHFFFAOYSA-N 345.826 4.234 30 40 EIEB CCOC(=O)c1ccc(/N=C/c2ccc(Br)s2)cc1 286683 XHJCNXZCWFTUSB-CXUHLZMHSA-N 338.226 4.438 30 40 EIEB COc1cc2c(cc1OC)/C(=N/c1ccc(C)cc1C)NC(C)(C)C2 1438370 NTAMGNMGZJNTBN-UHFFFAOYSA-N 338.451 4.323 30 40 EIEB N#Cc1c(NC(=O)c2ccccc2)sc(=S)c2c1CCCC2 1522189 ZRYMJBIYLWXTLH-UHFFFAOYSA-N 326.446 4.480 30 40 EIEB C=C(C)Cn1c([C@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 4943167 SGURGBRVPQDODR-KRWDZBQOSA-N 345.446 4.441 30 40 EIEB COc1ccccc1/C=C/C=N/n1cc(-c2ccccc2)nc1S 7983518 JOTVYIQRNJQSEX-OYZPYISSSA-N 335.432 4.395 30 40 EIEB N#Cc1ccsc1NC(=O)COc1ccc(-c2ccccc2)cc1 8538229 OLJKGNAJZNKIJA-UHFFFAOYSA-N 334.400 4.304 30 40 EIEB CCCCC[C@H](O)/C=C\[C@H]1C(=O)C=C[C@@H]1C/C=C/CCCC(=O)O 13537592 UQOQENZZLBSFKO-NSOPVQHXSA-N 334.456 4.056 30 40 EIEB in-vitro COc1ccc(CN/N=C/c2ccc(Cl)cc2Cl)cc1OC 20195946 XAQJFOZMRPPJDA-KEBDBYFISA-N 339.222 4.134 30 40 EIEB O=c1[nH]c(Cl)c(/C=N\N(Cc2ccccc2)c2ccccc2)s1 54061448 UQPMFCXGMKBVPL-ODLFYWEKSA-N 343.839 4.131 30 40 EIEB C=CCOc1c(Cl)cc(/C=C2\SC(=S)NC2=O)cc1Cl 408531752 QMSDWIFDPIHWIK-POHAHGRESA-N 346.260 4.047 30 40 EIEB COc1ccc(Cl)cc1C(=O)Nc1sc2c(c1C#N)CCC2 90845 NZUYSPBFJXOUJJ-UHFFFAOYSA-N 332.812 4.023 30 40 EIEB O=C(/C=C/c1cc(Br)cs1)c1cccc([N+](=O)[O-])c1 5128428 LHUAWCVYRFSXAV-SNAWJCMRSA-N 338.182 4.315 30 40 EIEB Cc1ccc(C[C@H](C#N)Sc2nnc(-c3ccccc3F)o2)cc1 6589418 MBZHKUIQZGQGDJ-CQSZACIVSA-N 339.395 4.411 30 40 EIEB C=CCN(C(=O)/C=C/c1csc(C)n1)c1nc2c(s1)CCCC2 10642934 WLLWWWOHGRLNDU-CMDGGOBGSA-N 345.493 4.019 30 40 EIEB Cc1ccc(/C=C/C(=O)C2=CN(C)C(=O)N[C@H]2c2ccc(C)cc2)cc1 12390580 VIVPOAWWWGVMFO-BGVYSJOJSA-N 346.430 4.166 30 40 EIEB CCCCC[C@H](O)/C=C\[C@@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O 13537584 UQOQENZZLBSFKO-VMCADSPHSA-N 334.456 4.056 30 40 EIEB O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1cccc(O)c1 15188942 KSUCPCXAAUTQAJ-CSKARUKUSA-N 335.315 4.457 30 40 EIEB CN1C(=O)N[C@H](c2cccc(Oc3ccccc3)c2)C2=C1CCCC2=O 28628072 LIHFDXBNBGJZEQ-HXUWFJFHSA-N 348.402 4.182 30 40 EIEB N#Cc1ccc([C@@H]2CC(O)=Nc3nc(N4CCCCC4)sc32)cc1 36359930 LJWJHMYYDQONBJ-AWEZNQCLSA-N 338.436 4.129 30 40 EIEB C=CCn1c(SC2C[C@H](C)O[C@@H](C)C2)nnc1-c1cccc(C)c1 95440606 URLUJNCDQJSADB-GJZGRUSLSA-N 343.496 4.488 30 40 EIEB COc1ccc([C@@H](C#N)C(O)(c2ccccc2)c2ccccc2)cc1 1680211 HMBSPTGNCJRLDR-OAQYLSRUSA-N 329.399 4.238 30 40 EIEB COc1cc(/C=N/OCCOc2ccc(C)cc2)cc(Cl)c1OC 5470549 YEXSFTVOZHTSRV-UDWIEESQSA-N 349.814 4.095 30 40 EIEB C=CCn1c(-c2ccc(Cl)cc2)cnc1SCc1nnc(C)o1 8706436 OWDKZWNRMWKFDA-UHFFFAOYSA-N 346.843 4.373 30 40 EIEB CC(=O)c1cc(C#N)c(SCCOc2ccccc2Cl)nc1C 12808249 AIYOLDKSRSXMFH-UHFFFAOYSA-N 346.839 4.289 30 40 EIEB O=C(CNc1cccc(C#Cc2cccs2)c1)NC1CCCCC1 29934100 VVHFGJYPYHOOTF-UHFFFAOYSA-N 338.476 4.009 30 40 EIEB O=C(c1ccc(Cl)c(F)c1)C(F)(F)C(F)(F)C(F)(F)F 575357973 QOANIXPDOJJQFB-UHFFFAOYSA-N 326.570 4.495 30 40 EIEB CNc1ccc(NC(=O)N2CCC[C@@H]2[C@H](C#N)c2ccccc2)cc1 599610826 VAHFFDIOPFFQHW-RTBURBONSA-N 334.423 4.032 30 40 EIEB C=CCn1c([C@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 532060 SNMCYHILAIBBER-INIZCTEOSA-N 331.419 4.051 30 40 EIEB CCn1cc([C@H](c2ccccc2)[C@H](C(C)=O)[N+](=O)[O-])c2ccccc21 2368349 RSODEXWYNPXOMN-PMACEKPBSA-N 336.391 4.027 30 40 EIEB N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(C[C@H]2CCCO2)c1N 4676080 UOUISZJWYUHXLO-GOSISDBHSA-N 343.430 4.455 30 40 EIEB C[C@@H](Sc1nc2ccccc2s1)C(=O)Nc1cccc(C#N)c1 5629210 RJULKAHAZXBKKO-LLVKDONJSA-N 339.445 4.287 30 40 EIEB N#Cc1cccc(OCC(=O)Nc2ccccc2Cc2ccccc2)c1 6401003 XSJUQBGFAJVBGZ-UHFFFAOYSA-N 342.398 4.167 30 40 EIEB C[C@H]1C[C@@H](C)CN(C/C(O)=N/c2nc(-c3ccccc3)cs2)C1 17067580 PVBRXBJSIFSUIZ-OKILXGFUSA-N 329.469 4.376 30 40 EIEB CCCN(CCC)Cc1c(O)ccc2c1O/C(=C\c1ccco1)C2=O 20533274 JWYLFEDDCCCFLO-PDGQHHTCSA-N 341.407 4.223 30 40 EIEB C/C(Cn1nc(C)cc1C)=N\OCc1ccc(Cl)c2cccnc12 63455858 HNOWUNPCXQNTPO-LPYMAVHISA-N 342.830 4.294 30 40 EIEB C[C@@H](C#N)CNC(=O)Nc1ccccc1SCc1ccsc1 95410840 DFBKEVFPSGVBPE-LBPRGKRZSA-N 331.466 4.322 30 40 EIEB C#CCOC(=O)c1ccc(-c2ccc(Br)c(Cl)c2)o1 216769778 CEUABCWJOWIMII-UHFFFAOYSA-N 339.572 4.153 30 40 EIEB COc1cc(-c2cc(-c3ccccc3)c(C#N)c(N)c2C#N)ccc1O 521575 JTFUEEDXOQFJKG-UHFFFAOYSA-N 341.370 4.060 30 40 EIEB O=C(O)c1cccc(-c2ccc(/C=N/c3ccc4c(c3)OCO4)o2)c1 566439 YCUXWIXYKTWRRU-KEBDBYFISA-N 335.315 4.124 30 40 EIEB CCCCC[C@H]1CC=C[C@@H](NC(=O)OCc2ccccc2)[C@@H]1C=O 1613276 RHRJZMVAROPEFG-IPMKNSEASA-N 329.440 4.253 30 40 EIEB COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccccc1Cl 5911687 XIMDHWDUADZOJH-VCHYOVAHSA-N 344.827 4.152 30 40 EIEB C=CCn1c(SCC)nc2sc(-c3ccccc3)cc2c1=O 6111698 PUEOEBYCXDRYDS-UHFFFAOYSA-N 328.462 4.423 30 40 EIEB C[C@H](C(=O)Nc1ccccc1C#N)N(C)Cc1ccc2ccccc2c1 7785838 FNSALFZCCRNVFO-MRXNPFEDSA-N 343.430 4.170 30 40 EIEB COc1ccc(OC)c(-c2cc(-c3cccc(C)c3)c(C#N)c(N)n2)c1 19879655 REELNDOGSXZANF-UHFFFAOYSA-N 345.402 4.195 30 40 EIEB N#CCCN1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1 22914380 KDZLEIYEQBVHSS-UHFFFAOYSA-N 345.899 4.100 30 40 EIEB Cc1cc(-c2cccc([N+](=O)[O-])c2)oc1C(=O)Nc1ccccc1C#N 28048567 MCAOJCNBEGQLGD-UHFFFAOYSA-N 347.330 4.287 30 40 EIEB C=CCOc1ccc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc1 137762291 AFMUNZGCGBSLOX-SWSUDDKPSA-N 342.445 4.126 30 40 EIEB N#Cc1ccccc1NC(=O)C1c2ccccc2Oc2ccccc21 303972 GFRKZGLNZNYVFI-UHFFFAOYSA-N 326.355 4.435 30 40 EIEB CCOc1ccc(/C=N/Nc2nc(C)cc(-c3ccccc3)n2)c(O)c1 5316720 BGPPDGQLFOPHKP-FYJGNVAPSA-N 348.406 4.002 30 40 EIEB N#Cc1ccc(CSc2nncn2-c2cccc(Cl)c2)cc1 5891929 GNRAFZVXZWGMNC-UHFFFAOYSA-N 326.812 4.085 30 40 EIEB N#CCCn1cc(/C=C2\Cc3ccccc3C2=O)c(-c2ccccc2)n1 7742111 DNFYYUNKFNASHB-NBVRZTHBSA-N 339.398 4.286 30 40 EIEB CCn1cc(/C=C2/Oc3cc(OC(C)=O)ccc3C2=O)c2ccccc21 8993056 OQDHGNVPQMZFPP-KEBDBYFISA-N 347.370 4.203 30 40 EIEB Cc1cc(C)c(C#N)c(S[C@H](C)c2nnc(-c3ccccc3)o2)n1 9157344 LIGFRKPWGJRFNL-CYBMUJFWSA-N 336.420 4.473 30 40 EIEB Cc1ccc(-c2n[nH]c(/N=C(\O)COc3ccc(Cl)cc3)n2)cc1 12942834 FSNGKRXRWVSEOZ-UHFFFAOYSA-N 342.786 4.101 30 40 EIEB COc1cc(N/C=C/C(=O)c2cc(C)ccc2C)cc(OC)c1OC 44844386 UVLDKFIJDHKKSA-CMDGGOBGSA-N 341.407 4.138 30 40 EIEB C/C(=N/N=C(/C(=O)c1ccccc1)c1ccccc1)c1ccncc1 57978279 NYUFOZPMJGUISG-XFWOMEAQSA-N 327.387 4.178 30 40 EIEB N#Cc1c(F)cccc1N1CCC[C@H]1c1ccc2c(c1)OCCCO2 58342053 RLCIIDJMVPZGKF-KRWDZBQOSA-N 338.382 4.200 30 40 EIEB CCCOC1(C(=O)Nc2ccc(OCC(C)C)c(C#N)c2)CCCC1 225850665 NRGITGXVCWAGRG-UHFFFAOYSA-N 344.455 4.271 30 40 EIEB N#Cc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 575243019 SLOZZUWIBGIKOU-UHFFFAOYSA-N 349.152 4.209 30 40 EIEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2CCCCO 953119866 YITOCGGIIQAKOL-UHFFFAOYSA-N 346.467 4.082 30 40 EIEB COc1cc(/C(C)=N/Nc2ccccc2Cl)cc(OC)c1OC 4933090 LAHCNCBPVWEJCJ-YBFXNURJSA-N 334.803 4.202 30 40 EIEB O=C1Sc2ccc(S(=O)(=O)OC3CCCCC3)c3cccc1c23 5234364 MIBOBMIAGIPYOQ-UHFFFAOYSA-N 348.445 4.124 30 40 EIEB CC[C@@H](C)n1c(SCC#N)nc2sc3c(c2c1=O)CCCCC3 8621338 PRAKTULAGQYMEB-LLVKDONJSA-N 347.509 4.314 30 40 EIEB C=CCOc1ccccc1NC(=O)c1cc(=O)c2cc(C)c(C)cc2o1 12204298 NCKGTEZTFJJOSG-UHFFFAOYSA-N 349.386 4.227 30 40 EIEB O[C@H]1c2ccccc2-c2cccc(/N=C/c3ccc4c(c3)OCO4)c21 16921880 IVEJRLJZNUGMAB-IQTGRTGDSA-N 329.355 4.228 30 40 EIEB N#C[C@H](C(=O)c1csc(-c2ccccc2Cl)n1)c1ccccn1 67601500 WJQKWCTXWHWMFA-LBPRGKRZSA-N 339.807 4.349 30 40 EIEB CCOc1ccc(N/C(C)=C\C(=O)c2ccc3c(c2)OCCO3)cc1 100549495 OBEVFGXAZSSFAG-OWBHPGMISA-N 339.391 4.055 30 40 EIEB C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCC1=CCOC1=O 104648423 FHQSDRHZGCMBKG-WOUAJJJCSA-N 332.440 4.113 30 40 EIEB biogenic,in-vitro C=CCc1cc(C(=O)NCc2cccc(OC(C)C)c2)ccc1OC 218654057 SDAMWHXCAPYYBS-UHFFFAOYSA-N 339.435 4.141 30 40 EIEB C=CCc1cccc2cc(C(=O)Nc3cccc(Cl)c3)c(=O)oc12 197385 AXLDYSXCLVCKJM-UHFFFAOYSA-N 339.778 4.427 30 40 EIEB COc1ccc([C@@H]2CC(=O)C=C3c4ccc(OC)cc4CC[C@H]32)cc1 1556397 QFYSSUQEOPOWJN-SFTDATJTSA-N 334.415 4.406 30 40 EIEB CSc1nsc(S/C=C2\C(=O)[C@]3(C)CC[C@H]2C3(C)C)n1 5304632 WDQICADOAFQWTI-SWRBPZENSA-N 326.512 4.261 30 40 EIEB CCN(CC)c1ccc(/C=C\C(=O)c2ccc(NC(C)=O)cc2)cc1 5488182 ONUKCIRBTIOCHE-NVNXTCNLSA-N 336.435 4.387 30 40 EIEB C=C(C)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F 6514328 CWSAJVQLYKDDOW-UHFFFAOYSA-N 344.386 4.332 30 40 EIEB Cc1nc(-c2ccsc2)ccc1C(=O)N(C)c1cccc(C#N)c1 69737180 KPRKZTQNDVJYQC-UHFFFAOYSA-N 333.416 4.267 30 40 EIEB O=C(/C(=C/Nc1cccc(Cl)c1)C(=O)C(F)(F)F)c1ccco1 100862339 NBQZCMUBNFCQLK-FLIBITNWSA-N 343.688 4.243 30 40 EIEB CC[C@H](C)Oc1ccc(NC(=O)C(Cl)(Cl)Cl)c(C#N)c1 225784218 WQFJZXWOONCPLO-QMMMGPOBSA-N 335.618 4.044 30 40 EIEB CCCCOc1ccc(NC(=O)[C@@]2(OC)CCC[C@@H](C)C2)c(C#N)c1 225809282 LSEBWDDUBJFXRU-FOIQADDNSA-N 344.455 4.271 30 40 EIEB N#C[C@H](C(=O)c1occc1Br)c1nc2ccccc2s1 390835588 RRKLRAYUSGEHDJ-MRVPVSSYSA-N 347.193 4.142 30 40 EIEB C=CCO[C@@H]1CCN(C(=O)[C@]2(C)CC=CCC2)[C@H]1Cc1ccccc1 1565551223 KQYDAJNKMCCIFU-TUNNFDKTSA-N 339.479 4.148 30 40 EIEB Cc1c(/N=C/c2c(F)cccc2Cl)c(=O)n(-c2ccccc2)n1C 59877 RECNKXZDSGMFQW-SRZZPIQSSA-N 343.789 4.028 30 40 EIEB Cc1ccc(/N=C/c2ccc3c(c2N)C(=O)c2ccccc2C3=O)cc1 4575695 SKBNZZFVHRZGBD-WYMPLXKRSA-N 340.382 4.103 30 40 EIEB C=CCOc1cccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)c1 14783759 DNIWFUMKEFUBIB-CYBMUJFWSA-N 331.799 4.311 30 40 EIEB O=c1[nH]c2ccc(/N=C/c3ccc4c(c3)OCO4)cc2c2ccccc12 16921840 AMAIYDRKZBJGJN-SSDVNMTOSA-N 342.354 4.161 30 40 EIEB CCC[C@@H]1CCc2c(sc(NC(=O)c3c(C)noc3C)c2C#N)C1 20581933 AUXQPFYDGQZIOG-GFCCVEGCSA-N 343.452 4.382 30 40 EIEB C=CCN(Cc1cccc(C#N)c1)C(=O)Nc1ccc(F)cc1F 63320525 WMTUDPSAUJNGEK-UHFFFAOYSA-N 327.334 4.057 30 40 EIEB C=CCOc1cccc(NC(=O)CSCc2cccc(C)c2)c1 65749342 LFRUZRIASTWGKB-UHFFFAOYSA-N 327.449 4.432 30 40 EIEB CC(C)Oc1ccccc1CC(=O)[C@H](C#N)c1nc2ccccc2o1 69922394 CWTRJLKLDHABIE-HNNXBMFYSA-N 334.375 4.034 30 40 EIEB Cc1ccc2c(c1)O[C@H](C)CN2C(=O)c1cccc(SCC#N)c1 79650468 ZPYIIWWWJBCXIP-CQSZACIVSA-N 338.432 4.038 30 40 EIEB O/N=C\c1ccc(OCc2ccccc2Cl)c(Br)c1 103837433 QRPAPJUTZFQDNN-IUXPMGMMSA-N 340.604 4.490 30 40 EIEB O[C@H]1c2ccccc2-c2ccc(/N=C\c3ccc4c(c3)OCO4)cc21 104102161 XRSVANNHTJTWGJ-YXSIBAOTSA-N 329.355 4.228 30 40 EIEB CCN(CCCCCCCCN(CC)C[C@@H](C)C#N)C[C@H](C)C#N 106922690 XDCNHHGFBNUKHA-BGYRXZFFSA-N 334.552 4.290 30 40 EIEB C#C[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(C)O)[C@@H]3CC[C@@H]2C1 118914829 DJTOPBVAPKKSCO-PSGZAVAVSA-N 330.512 4.144 30 40 EIEB Cc1cc(C)c(C#N)c(SCc2cn3cc(Cl)ccc3n2)n1 2479383 VHJNOICHZULRJZ-UHFFFAOYSA-N 328.828 4.164 30 40 EIEB Cn1c(SCCCC#N)nc2scc(-c3cccs3)c2c1=O 8734695 WVINTXAIQZFYDA-UHFFFAOYSA-N 347.490 4.119 30 40 EIEB CC[C@H](NC(=O)c1ccc(C#N)cc1)c1ccccc1OC(F)F 31756352 ZQUYXTMBXNETKI-HNNXBMFYSA-N 330.334 4.041 30 40 EIEB CCOc1ccc(N/C=C/C(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1 100484671 JYGYYQOWHSNLBM-ZHACJKMWSA-N 326.352 4.110 30 40 EIEB C[C@]12C/C(=C\O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O 118921036 ICMWWNHDUZJFDW-KAIIVBQHSA-N 332.484 4.401 30 40 EIEB in-vitro C#C[C@@]1(O)[C@@H]2[C@@H](c3ccccc3)N(C)[C@@H](c3ccccc3)[C@]23CCC[C@@H]13 245240502 XRCHLKKSTVBVGS-JEYZWYLSSA-N 343.470 4.195 30 40 EIEB Cc1cc(N2CCCC2)c(C)cc1/C=N/OCc1ccccc1C#N 408593518 AJLZWONJLVQDRY-OEAKJJBVSA-N 333.435 4.326 30 40 EIEB C[C@@H]1CCc2c(sc(/N=C/c3c[nH]c4ccccc34)c2C(N)=O)C1 501682 WZDUHCNQWWOGPY-WMJRALALSA-N 337.448 4.204 30 40 EIEB CC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2120516 FRQMUZJSZHZSGN-IRNAYRMHSA-N 344.495 4.084 30 40 EIEB O=[N+]([O-])c1ccccc1N/N=C/c1ccc(-c2ccc(F)cc2)o1 6598551 MHWZWXHSDYLEQI-YBFXNURJSA-N 325.299 4.440 30 40 EIEB COc1ccc(C(=O)/C=C/c2cc(Cl)c(OC)cc2OC)cc1 7939576 LDQJFLIGSHFKHS-RMKNXTFCSA-N 332.783 4.262 30 40 EIEB O=C(Nc1cccc(C#Cc2ccccn2)c1)c1cc2ccccc2o1 12527936 VTGGJLSDRQVJRF-UHFFFAOYSA-N 338.366 4.480 30 40 EIEB Cc1cccc(/N=C2/C(=O)Nc3ccc(Br)cc32)c1C 15134546 KMEMICFMYKZYIV-UHFFFAOYSA-N 329.197 4.139 30 40 EIEB N#C[C@]12CCCC[C@@H]1C[C@H]1CCCC[C@]1(C#N)N2Cc1ccccn1 36003799 CBZQHICWBVVOJL-VURPSTOHSA-N 334.467 4.192 30 40 EIEB C=CCn1c(SCc2noc(C(C)(C)C)n2)nc2ccccc21 48324131 RFDWGLXWLFEMIF-UHFFFAOYSA-N 328.441 4.195 30 40 EIEB COc1ccc2oc(C)c(C(=O)[C@H](C#N)c3nc4ccccc4o3)c2c1 54736220 UXFIIQYKJVCPMG-AWEZNQCLSA-N 346.342 4.381 30 40 EIEB C[C@@H](NC(=O)c1occc1COc1ccccc1)c1cccc(C#N)c1 72304552 ZPZWHSIKMXSEMX-OAHLLOKOSA-N 346.386 4.221 30 40 EIEB C[C@@H](NCc1ccc(C#N)cc1)c1noc(-c2ccc(Cl)cc2)n1 80342430 HIJJYVDVLQFHNJ-GFCCVEGCSA-N 338.798 4.112 30 40 EIEB N#CCC[C@H](C#N)CN1CCC(c2nc3cc(F)ccc3s2)CC1 95407050 IMMZDTGOFGBUCW-CYBMUJFWSA-N 342.443 4.058 30 40 EIEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@]3(CO3)[C@]12C 118936483 DMBVXBMOYFKSNG-RBMXHDPQSA-N 342.479 4.102 30 40 EIEB C#CCOC(=O)c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1 216822092 LMPINCWJNDTIMR-UHFFFAOYSA-N 344.794 4.108 30 40 EIEB CCCOc1ccc(NC(=O)C2(OCC)CCC(C)CC2)c(C#N)c1 225834863 DBUCQHYUQLMWIP-UHFFFAOYSA-N 344.455 4.271 30 40 EIEB CCCCCCCCCCNC(=O)C(=O)Nc1ccc(C)c(C)c1 408707429 ARRMTPPTDSWVKW-UHFFFAOYSA-N 332.488 4.499 30 40 EIEB Cc1cccc(NC(=O)CSc2nc3ccc(C)cc3cc2C#N)c1 412669 YUHBKSITNWRQJB-UHFFFAOYSA-N 347.443 4.454 30 40 EIEB O=C1/C(=C/c2ccccc2Cl)Oc2cc(OC(=O)C3CC3)ccc21 13776782 PYHLROFOQKHULL-MFOYZWKCSA-N 340.762 4.272 30 40 EIEB C=CCSc1nc2ccccc2n1C(=O)COc1ccc(C)cc1 27025847 QYOBYURBHFHYRH-UHFFFAOYSA-N 338.432 4.342 30 40 EIEB CC(C)c1noc(COC(=O)c2ccccc2-c2ccccc2C#N)n1 29142910 UNKAXQDPHDTKLC-UHFFFAOYSA-N 347.374 4.089 30 40 EIEB COc1ccc(-c2cnc(SCC#N)n2Cc2ccccc2)cc1 44085442 CCALDCKLXQXINB-UHFFFAOYSA-N 335.432 4.223 30 40 EIEB CCCCCCCCCOc1ccc(/C(C)=N/NC(N)=S)cc1 95595630 RIPRNAROYJVUMZ-HMMYKYKNSA-N 335.517 4.373 30 40 EIEB C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O 253388250 FHQSDRHZGCMBKG-XAMWDVODSA-N 332.440 4.113 30 40 EIEB biogenic,in-vitro CCCOc1ccc(Cl)cc1/C=C1\C(=O)ON=C1c1ccccc1 409092515 WQGOZOHQBPSESK-VBKFSLOCSA-N 341.794 4.473 30 40 EIEB CCc1ccc2nc(Nc3ccc(OC)cc3OC)c(C#N)cc2c1 349943 NNEWMIYMYGIGET-UHFFFAOYSA-N 333.391 4.430 30 40 EIEB N#CCOC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 4469905 HJNSYCKPTZWBCL-YPKPFQOOSA-N 344.370 4.385 30 40 EIEB C[C@H]1C[C@@H](N(CCC[C@@H](C)C#N)Cc2ccccc2)[C@H](C)CN1C 4728599 XKAPFDIMCVLRIR-WERVVEIQSA-N 327.516 4.157 30 40 EIEB Cc1ccccc1C[C@H]1S/C(=N/c2ccc(Cl)cc2)NC1=O 5752687 YEYUDVMRSGMWDR-OAHLLOKOSA-N 330.840 4.110 30 40 EIEB CCOC(=O)c1c(-c2ccccc2Cl)csc1/N=C/N(C)C 5752979 QZKAZGAUEVIGCC-VCHYOVAHSA-N 336.844 4.467 30 40 EIEB CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1cccc(C#N)c1 10391940 UODNBCPWSRTTMI-UHFFFAOYSA-N 329.783 4.112 30 40 EIEB COc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1OC 16948561 BSEPFHLJLCBUOA-YBFXNURJSA-N 339.420 4.273 30 40 EIEB biogenic CCC(CC)c1nnc(/N=C(\O)c2ccc(O)c(Cl)c2)s1 26560642 NIOJCKNIBJLTRS-UHFFFAOYSA-N 325.821 4.437 30 40 EIEB N#Cc1cn(CC(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc12 51319169 VUFBKCBXDSFEKG-UHFFFAOYSA-N 343.308 4.170 30 40 EIEB CCCCCCCCCCCCCC[C@H](C(=O)O)S(=O)(=O)O 59726474 CJAJEZSCULAKCB-OAHLLOKOSA-N 336.494 4.419 30 40 EIEB N#Cc1ccc(C(=O)Nc2ccccc2NC(=O)C[C@@H]2C=CCC2)cc1 69843992 TYBFMXBEBIJLFU-OAHLLOKOSA-N 345.402 4.105 30 40 EIEB COc1ccc(/C=C/C(=O)c2ccccc2)cc1Cn1nc(C)cc1C 166635009 ADNXRCWDMFUWSW-PKNBQFBNSA-N 346.430 4.453 30 40 EIEB C=CCNC(=S)Nc1cccnc1Sc1ccc(Cl)cc1 225189951 BFXUEHIMCQHABQ-UHFFFAOYSA-N 335.885 4.359 30 40 EIEB COc1ccc2c(c1)OCc1sc(/N=C/c3ccccc3O)nc1-2 408721879 AVHQKIRLMUTELD-DJKKODMXSA-N 338.388 4.167 30 40 EIEB CCN1C(=O)/C(=C\c2ccncc2)S/C1=N\c1cc(C)ccc1C 408906367 ISUHIQFMAUWLEO-CUNGHOPLSA-N 337.448 4.322 30 40 EIEB Cc1cc(N2CCCC2)ccc1/C=N\Nc1ccc(C(F)(F)F)cn1 408961411 SROCPGWJAGXEEU-KSEXSDGBSA-N 348.372 4.455 30 40 EIEB COC(=O)c1cccc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1C 409069295 IJEKCZAAYWLQSA-GIJQJNRQSA-N 332.743 4.094 30 40 EIEB Sc1nnc(-c2ccc(Cl)cc2Cl)n1/N=C\c1ccccc1 2338209 CMFFJLWRCKJZJH-NVMNQCDNSA-N 349.246 4.423 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCc3ccccc3)cc2)nc1 4047966 OYOUZDTUXORMMY-CIAFOILYSA-N 348.362 4.015 30 40 EIEB S=C(NN=C1C2CC3CC(C2)CC1C3)Nc1ccccc1Cl 5417355 TURAOTJQWCJZHS-UHFFFAOYSA-N 333.888 4.439 30 40 EIEB CCCCC(=O)Nc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 6396836 NGTGKGIFHZGWOW-XDHOZWIPSA-N 341.367 4.180 30 40 EIEB COc1cc(/C=C2\CSc3ccc(F)cc3C2=O)cc(OC)c1 13135327 SYYKFAPDIXFPRS-LFYBBSHMSA-N 330.380 4.215 30 40 EIEB COc1ccc(/C(C)=N/Nc2nc3ccccc3s2)cc1OC 20159966 PCKDJTLOUXIDAT-YBFXNURJSA-N 327.409 4.150 30 40 EIEB N#C[C@@H](C(=O)c1ccc(-c2cnco2)cc1)c1nc2ccccc2s1 84600498 LMOGBIYLRLUREO-AWEZNQCLSA-N 345.383 4.441 30 40 EIEB COc1ccc(/C=C2/COc3ccccc3C2=O)cc1Br 96767414 BPKPSDMXXRSDJB-WQLSENKSSA-N 345.192 4.116 30 40 EIEB C=CCOc1ccc(NC(=O)CSCc2cccc(C)c2)cc1 222739305 ZZJLXAVZYVQRHI-UHFFFAOYSA-N 327.449 4.432 30 40 EIEB CCO[C@]1(C(=O)Nc2ccc(OC(C)C)cc2C#N)CCC[C@H](C)C1 225833054 GSFHMZFJOCCPAV-MGPUTAFESA-N 344.455 4.269 30 40 EIEB N#Cc1cc(N)c(Br)n1Cc1ccc(Cl)cc1Cl 225889600 FQZFSSANBIOJHI-UHFFFAOYSA-N 345.027 4.060 30 40 EIEB N#CCC[C@@H](C#N)CN1CCC(c2ccc(Br)cc2)CC1 252484467 FXFZTRWKJAMCHY-AWEZNQCLSA-N 346.272 4.072 30 40 EIEB O[C@]1(C(F)(F)F)CSC(=Nc2ccccc2)N1c1ccccc1 254304362 SRPHEJAWHWGPHW-HNNXBMFYSA-N 338.354 4.178 30 40 EIEB C[C@@H]1CCCC[C@H]1NC(=O)CO/N=C/c1ccc(C(C)(C)C)cc1 6048462 HRVJGJUJKHUWAX-QOXNFRGXSA-N 330.472 4.030 30 40 EIEB Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCCC4)o3)o2)cc1 8844485 XQPCCERXUBJZCH-UHFFFAOYSA-N 349.390 4.294 30 40 EIEB COc1cc(OC)c(C(=O)/C=C/c2ccc(C#N)cc2)cc1Cl 13002697 WAZUVOSSEOVUPH-BQYQJAHWSA-N 327.767 4.125 30 40 EIEB C=CCSc1ccccc1NC(=O)[C@@H]1COc2ccccc2C1 39998440 BTUXTZYSBNEUPT-HNNXBMFYSA-N 325.433 4.155 30 40 EIEB CCOc1ccc2cc(C(=O)[C@@H](C#N)c3nc4ccccc4o3)[nH]c2c1 54736543 PSVYRMZTACVYGH-CQSZACIVSA-N 345.358 4.198 30 40 EIEB C=CCOc1ccc(/C=C2\SC(=S)N(CC)C2=O)cc1Cl 66255685 CWRADFSJCPUVBN-LCYFTJDESA-N 339.869 4.126 30 40 EIEB CCOc1ccc(/C=C/C(=O)[C@@H](C#N)c2nc3ccccc3o2)cc1 66516715 OLZVIHAMNGEJIJ-ONOODXEBSA-N 332.359 4.116 30 40 EIEB C#CC[C@@H](Nc1cc(CC)nc(-c2ccccn2)n1)c1ccccc1 95441112 HAOPIFMYNBBHMX-GOSISDBHSA-N 328.419 4.278 30 40 EIEB N#Cc1ccccc1CO/N=C/c1ccc(-c2ccccc2C#N)o1 408597124 WOGCZMYQORRMNV-YDZHTSKRSA-N 327.343 4.241 30 40 EIEB COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccccn3)c2C)cc1 408744325 XUFZTPSYMJSTCA-LPYMAVHISA-N 333.391 4.026 30 40 EIEB O=C(O)c1cc(/N=C\c2ccc(N3CCCC3)cc2)ccc1Cl 408961349 RUZMUDHXCSOSTD-NDENLUEZSA-N 328.799 4.389 30 40 EIEB CCOC(=O)c1ccc(/N=C/c2cccn2-c2ccc(O)cc2)cc1 409019671 VLTRXPCKZDOARV-KGENOOAVSA-N 334.375 4.110 30 40 EIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCC[C@H]4C)[C@H]3C[C@H]12 4028397 DLJKJOVMBJSDEP-WGVHSKNFSA-N 331.500 4.175 30 40 EIEB biogenic CCOc1cc(/C=C2/CCC/C(=C(/O)C(F)(F)F)C2=O)ccc1O 5026828 ADVUXHUTICCYDS-MZFDCTSESA-N 342.313 4.302 30 40 EIEB COc1cc(/C=C/C(=O)c2cc3ccccc3o2)ccc1OCC#N 5129523 MSDOFVIVQGEROQ-SOFGYWHQSA-N 333.343 4.240 30 40 EIEB COc1cccc(/C=C/C(=O)c2ccc(N(C)C)cc2)c1OC(C)C 7586673 XMTHBBQUBCWQHT-SDNWHVSQSA-N 339.435 4.445 30 40 EIEB C=CCOc1cccc(NC(=O)[C@@H](C)Oc2ccccc2CC)c1 20493794 JNVJLYCTEVCUAQ-OAHLLOKOSA-N 325.408 4.220 30 40 EIEB COc1ccc(OC)c(C(=O)/C=C/Nc2ccc(Cl)cc2C)c1 51318584 PYVZQAFSILPZRP-CMDGGOBGSA-N 331.799 4.474 30 40 EIEB COc1ccc(N/C=C/c2nc(C(F)(F)F)c(C#N)s2)cc1 100363813 LIAXQBRHQTXLKH-VOTSOKGWSA-N 325.315 4.125 30 40 EIEB COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 103538304 HQWXZFDPHRTMET-UHFFFAOYSA-N 346.111 4.074 30 40 EIEB C#CCOC(=O)c1cc(Cl)c(OCc2ccccc2)c(Cl)c1 216847573 NFPQVTKZOROGGA-UHFFFAOYSA-N 335.186 4.362 30 40 EIEB N#Cc1ccccc1-c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)o1 409008595 YKXRRSJIXZHRHK-UDWIEESQSA-N 332.319 4.172 30 40 EIEB C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C1=O 15012789 IWEBZCDGDMOQDB-GDNBJRDFSA-N 343.791 4.270 30 40 EIEB COc1ccccc1/C(C)=N/N=c1/[nH]c(-c2ccc(C)cc2)cs1 59387422 JITULGMKVIDPAC-KGENOOAVSA-N 337.448 4.385 30 40 EIEB CC(=O)Nc1ccc(/C=C2/C(=O)c3c(O)ccc(Cl)c3[C@H]2C)cc1 101497893 AAZZUZYAKGYKGH-RSYJBZMQSA-N 341.794 4.387 30 40 EIEB COc1ccc([C@@H]2C(C(C)=O)=C(C)N=C3C2=C(O)c2ccccc23)cc1 102880569 IBTIGLDORFEKTD-LJQANCHMSA-N 345.398 4.427 30 40 EIEB C=CCOC(=O)/C=C/c1ccc(OC)c(OCc2ccc(F)cc2)c1 216899390 RXQVXZCVZGINLY-YRNVUSSQSA-N 342.366 4.156 30 40 EIEB C=CCOc1ccc(NC(=S)NCc2ccccc2OCC)cc1 225443499 MFYBJPGTWOPJLG-UHFFFAOYSA-N 342.464 4.137 30 40 EIEB CCCCC[C@](C)(OC)C(=O)Nc1ccc(OC(C)C)c(C#N)c1 225802563 OTDYHURBDMKIFG-IBGZPJMESA-N 332.444 4.269 30 40 EIEB Cc1ccc(C(=O)/C=C/c2ccc(I)o2)cc1 408691807 RAFIBHTUFTUROE-SOFGYWHQSA-N 338.144 4.089 30 40 EIEB C=CCc1cc(/C=N\c2cccc([N+](=O)[O-])c2)cc(OCC)c1O 408811888 BOYYSIXMVLRODR-UNOMPAQXSA-N 326.352 4.178 30 40 EIEB C[C@H](O[C@@H](F)C(F)(F)C(F)(F)F)C(F)(F)[C@@H](F)C(F)(F)F 885163382 QUFSPZOQCOQBQF-PZGQECOJSA-N 346.111 4.420 30 40 EIEB COc1cccc(/C=N/N(Cc2ccccc2)c2ccccc2)c1O 4920161 OFJAOOUGRUYSLA-PXLXIMEGSA-N 332.403 4.442 30 40 EIEB CN(C)c1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1 6831948 HKADDJINKQEVLY-IZZDOVSWSA-N 330.225 4.411 30 40 EIEB CCCCC[C@H](O)/C=C\C1=C(C/C=C\CCCC(=O)O)C(=O)CC1 13521587 PRFXRIUZNKLRHM-YLHQBQKESA-N 334.456 4.345 30 40 EIEB in-vitro O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1cccc(O)c1Cl 15016136 UKDTZJPLUAOWEB-JYRVWZFOSA-N 348.786 4.076 30 40 EIEB O/C(CN1CCCC1)=N\c1ncc(Cc2ccc(Cl)cc2)s1 49640500 WNJPUAWKJLRXLJ-UHFFFAOYSA-N 335.860 4.071 30 40 EIEB Cc1c(C(=O)[C@H](C#N)c2nc(C(C)C)cs2)oc2c1C(=O)CCC2 80451635 OKXLPYLIVZQVKZ-NSHDSACASA-N 342.420 4.177 30 40 EIEB O=C(/C(=C/Nc1ccccc1F)C(=O)C(F)(F)F)c1cccs1 100862359 ROCQGAHVMXXRHM-HJWRWDBZSA-N 343.301 4.197 30 40 EIEB C[C@]12C[C@@H]3O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1 118917936 XDGWFGIXONLAIR-RWFPPTNKSA-N 332.484 4.150 30 40 EIEB O=[N+]([O-])c1ccc(/C=N/c2nc3c(s2)-c2ccccc2CC3)o1 408722376 HXEBSEQKVXLTAL-RQZCQDPDSA-N 325.349 4.161 30 40 EIEB O=[N+]([O-])c1ccc(COc2c(Cl)cc(Cl)cc2/C=N/O)cc1 409043125 PYKKXSRRMPDAGH-REZTVBANSA-N 341.150 4.289 30 40 EIEB COc1cc(N2CCOCC2)ccc1/C=N\c1ccc2ccccc2c1 409239069 GDTCXLXPUXJTNK-KQWNVCNZSA-N 346.430 4.436 30 40 EIEB COc1cc(N2CCOCC2)ccc1/C=N/c1cccc(Cl)c1C 409246504 CCFSFLPGKFMXDH-FYJGNVAPSA-N 344.842 4.244 30 40 EIEB O=C(c1cc(F)c(F)cc1F)C(F)(F)C(F)(F)C(F)(F)F 575362437 LQOLMVKBHVYHLH-UHFFFAOYSA-N 328.105 4.120 30 40 EIEB CCCCO[C@H](C)OCC(F)(F)C(F)(F)C(F)(F)C(F)F 1565659627 IBIAJGWBOQEYOZ-ZETCQYMHSA-N 332.231 4.337 30 40 EIEB CCc1ccc(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2)cc1 2318718 KDOYKSZKEHARTE-ODLFYWEKSA-N 342.855 4.332 30 40 EIEB O=C1CCCC(Nc2cccc(C(F)(F)F)c2)=C1Br 5224001 UAHABKZCGNTNNC-UHFFFAOYSA-N 334.135 4.477 30 40 EIEB CCCOc1ccc(/C=N/NCc2ccccc2Cl)cc1OC 8811840 SMRXIBLDALNBQK-UDWIEESQSA-N 332.831 4.261 30 40 EIEB CCCCN(C)Cc1c(O)ccc2c1O/C(=C\c1cccs1)C2=O 20503826 BLEVZKYBZCXEDF-BOPFTXTBSA-N 343.448 4.302 30 40 EIEB N#Cc1cc([N+](=O)[O-])ccc1Oc1ccccc1OCC(F)(F)F 57839643 OXNJYQOXILPVSX-UHFFFAOYSA-N 338.241 4.200 30 40 EIEB Cc1ccc(-c2nnc(S)n2N=Cc2ccc(Cl)cc2)cc1 253617028 ZXQOLFHVRYTGKC-UHFFFAOYSA-N 328.828 4.078 30 40 EIEB C=CCn1c(SCC(=O)C(C)(C)C)nnc1-c1ccc(Cl)cc1 2454197 NMWMHHMYLUOUGJ-UHFFFAOYSA-N 349.887 4.492 30 40 EIEB COc1cc(Br)c(/C=C/C(=O)c2cccs2)cc1O 7740083 MFACMHFLHUJYJQ-SNAWJCMRSA-N 339.210 4.121 30 40 EIEB CCOC(=O)c1ccc(/C=C/C(=O)c2cccc(C(F)(F)F)c2)o1 72312338 RPGQZZLBGPDSHN-SOFGYWHQSA-N 338.281 4.371 30 40 EIEB COc1ccc(C(F)(F)F)cc1NC(=O)O/N=C(/Cl)C(C)C 73332572 ZYQLQBDROPYYOL-YBFXNURJSA-N 338.713 4.471 30 40 EIEB CN(C)C[C@H]1CCCC/C1=N/OC(=O)c1ccc(Cl)c(Cl)c1 102950708 MBOYDJXJNINBDM-RILUTCLRSA-N 343.254 4.258 30 40 EIEB CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C(\C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 106271763 XDNZAFQXRHXLSR-NCDLTMTPSA-N 348.512 4.291 30 40 EIEB C=CCOC(=O)c1cc(Cl)c2[nH]c(-c3ccc(F)cc3)nc2c1 216922346 MJISJHOZSPCSJF-UHFFFAOYSA-N 330.746 4.365 30 40 EIEB COc1cccc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)c1 408723866 XANPFHNMFLGDTI-GZTJUZNOSA-N 338.432 4.204 30 40 EIEB O=C(/C=C(\Nc1ccc(Cl)cc1)c1ccncc1)C(F)(F)F 408738892 PRRSHGMVCFJRGE-LCYFTJDESA-N 326.705 4.319 30 40 EIEB O=C(O)c1ccc(COc2ccccc2/C=N\c2cccc(O)c2)cc1 408961992 WPYQXBPANUTKJN-XKZIYDEJSA-N 347.370 4.420 30 40 EIEB C=CCN1C(=O)S/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)C1=O 409105019 HRXVOZAXGXOMSV-MHWRWJLKSA-N 336.372 4.041 30 40 EIEB COc1ccc(Cl)cc1/N=C/c1ccc(N2CCOCC2)c(F)c1 409140322 DPFHVKXDYJPXSF-CIAFOILYSA-N 348.805 4.075 30 40 EIEB CC(C)OC(=O)COc1ccc(/C=N/c2cccc(Cl)c2)cc1 409188523 ZWYSATDEGJWAPM-RGVLZGJSSA-N 331.799 4.421 30 40 EIEB CC1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#CCN3CCCC3)CC[C@@H]21 526361 JBOGVOUBSNYXLL-DWLFOUALSA-N 339.479 4.183 30 40 EIEB biogenic O=C(/C=C/c1cccc(Br)c1)c1ccc2c(c1)OCCO2 4832376 RLARMHBSPPBZRL-GQCTYLIASA-N 345.192 4.116 30 40 EIEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C(F)(F)F)c2C#N)C1 5383705 YYIRYYSOZKFFDF-MRVPVSSYSA-N 330.375 4.272 30 40 EIEB C[C@@H](Sc1ccccn1)C(=O)/C=C1/N(C)c2ccccc2C1(C)C 11225685 ZMMMJBDXLJPZME-QFGUUYLXSA-N 338.476 4.443 30 40 EIEB CC1CCN(Cc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)CC1 20041516 JAFBLBZKVCKXAZ-UHFFFAOYSA-N 347.462 4.237 30 40 EIEB N#Cc1ccc(C(=O)N2Cc3ccccc3[C@H](c3ccccc3)C2)cc1 24928561 IDQSBRHVDMGJBV-QFIPXVFZSA-N 338.410 4.346 30 40 EIEB C=CCN(CC=C)Cn1nc(Nc2ccccc2F)sc1=S 25285866 WGJSWLHMPAHRNA-UHFFFAOYSA-N 336.461 4.188 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C2\C[C@@H]3CCCC[C@H]2CC3)c([N+](=O)[O-])c1 43761765 YTINOUCLXLKUEY-NMYYYKRWSA-N 332.360 4.261 30 40 EIEB CCCCOc1ccc(NC(=O)[C@]2(OC)CCC[C@H](C)C2)cc1C#N 225808847 WIEDTDMMSOKXIG-YWZLYKJASA-N 344.455 4.271 30 40 EIEB CN1C2=C(C(=O)CCC2)C(c2ccc(Cl)cc2)C2=C1CCCC2=O 807473 YWOAETHWJZMDSH-UHFFFAOYSA-N 341.838 4.383 30 40 EIEB Cc1nc2c([nH]c3ccccc32)c(=O)n1/N=C/C1=C[C@H]2C[C@@H](C1)C2(C)C 2121646 XCDLXQVGAYUAQQ-RAVCNUTFSA-N 346.434 4.013 30 40 EIEB biogenic CN(C)c1ccc(/C=C/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 4455823 TWBQTPQOMWFALE-DMRDCZSUSA-N 334.345 4.278 30 40 EIEB Cc1cccc(-n2c(SCCCC#N)nc3ccccc3c2=O)c1C 4929609 FFYSODSWWLLHJP-UHFFFAOYSA-N 349.459 4.398 30 40 EIEB C=CCNc1nc(-c2ccccc2)c(C(=O)Nc2cccnc2)s1 5807878 AZUYPKPKVAGGEI-UHFFFAOYSA-N 336.420 4.055 30 40 EIEB O=C(/C=C/c1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCCO2 6048363 CYFNYKQUYPGSLT-GQCTYLIASA-N 334.293 4.373 30 40 EIEB C/C(=N\N(c1ccccc1)c1ccccc1)c1c(O)cc(C)oc1=O 8655313 CPMSDWKLQXVAJD-RCCKNPSSSA-N 334.375 4.216 30 40 EIEB Cc1ccccc1OCc1nnc(SCc2ccc(C#N)cc2)o1 9198579 BNBQKTSQHMLZQO-UHFFFAOYSA-N 337.404 4.121 30 40 EIEB N#Cc1c(SCc2c(Cl)cccc2Cl)nc(N)[nH]c1=S 12428392 UGPKKRZFQFYJDK-UHFFFAOYSA-N 343.264 4.192 30 40 EIEB C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C(=O)O)CC/C=C(\C)CC[C@H]12 31165530 SORYERHBQFTRIK-PUWPUPSASA-N 330.424 4.342 30 40 EIEB biogenic,in-vitro CN(Cc1ccco1)C(=O)Nc1ccc(Oc2cccc(C#N)c2)nc1 48301630 PFGREQWTZGZEKS-UHFFFAOYSA-N 348.362 4.002 30 40 EIEB CC(=O)/C(=N/Nc1cccc(Cl)c1)N1CCCc2ccccc21 103663661 SAGCDFMQQSXWBB-UZYVYHOESA-N 327.815 4.107 30 40 EIEB COc1ccc(-c2c(-c3ccccc3)c(C)[nH]c(=N)c2C#N)c(OC)c1 408979250 LSTURHVDKRCOMS-UHFFFAOYSA-N 345.402 4.025 30 40 EIEB C[C@H](O[C@H](F)C(F)(F)C(F)(F)F)C(F)(F)[C@H](F)C(F)(F)F 885163380 QUFSPZOQCOQBQF-HZLVTQRSSA-N 346.111 4.420 30 40 EIEB Cc1cccc(Nc2nc(C#N)c(C#N)nc2Nc2cccc(C)c2)c1 1317679 FUSHCAGZUMEJDJ-UHFFFAOYSA-N 340.390 4.324 30 40 EIEB C[C@H]1CCc2c(sc(NC(=O)CCOc3ccccc3)c2C#N)C1 4076626 NNAXAHCJSXPKKG-ZDUSSCGKSA-N 340.448 4.152 30 40 EIEB Cc1cc(/C=N/Nc2nc3ccccc3[nH]2)c(C)n1Cc1ccco1 7008486 RTHPMEJDFBBUFZ-RGVLZGJSSA-N 333.395 4.069 30 40 EIEB COc1cc(C)c(CS/C(N)=N/c2cccc(C)c2)cc1OC 7666499 JGICXMJRNKVWAM-UHFFFAOYSA-N 330.453 4.200 30 40 EIEB CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1sccc1C)C2=O 20518273 ONWSLHNYRNWKRD-YBEGLDIGSA-N 343.448 4.220 30 40 EIEB CC(C)(C)c1cc(-c2ccc(Br)cc2)c(C#N)c(N)n1 32116999 IAQFMHXCORWVOU-UHFFFAOYSA-N 330.229 4.262 30 40 EIEB CCOc1cc(CNc2cccc(F)c2C#N)ccc1OC(F)F 47495867 NUZOVASHRLADFV-UHFFFAOYSA-N 336.313 4.310 30 40 EIEB N#Cc1cc(-c2ccccc2)sc1NC(=O)[C@@H]1Cc2ccccc2O1 77687564 LXUOAZYJHPMRFY-KRWDZBQOSA-N 346.411 4.229 30 40 EIEB Oc1ccc(/C=N/c2ccc(/N=C/c3ccc(O)cc3O)cc2)c(O)c1 100011126 MOMHMKZZTYCMBE-XHQRYOPUSA-N 348.358 4.010 30 40 EIEB CCCCOc1ccc(NC(=O)[C@@](C)(CCCC)OC)c(C#N)c1 225800634 AZIRHOJMZHZPPK-LJQANCHMSA-N 332.444 4.271 30 40 EIEB CCOC1(C(=O)Nc2ccc(OCC(C)C)c(C#N)c2)CCCCC1 225829976 HGTWXDUURZITNF-UHFFFAOYSA-N 344.455 4.271 30 40 EIEB Oc1ccc(Br)cc1/C=N/Nc1ccccc1Cl 4948057 NRPCWGWCZVQGNP-LZYBPNLTSA-N 325.593 4.254 30 40 EIEB N#Cc1ccc(-c2ccc(OCC(=O)N3CCCCCC3)cc2)cc1 5407049 LPMLJGXOHLZSDV-UHFFFAOYSA-N 334.419 4.007 30 40 EIEB N#Cc1ccc(-c2ccc(OC(=O)c3ccc(Cl)nc3)cc2)cc1 7779107 KBXMZDFZTSSJOT-UHFFFAOYSA-N 334.762 4.493 30 40 EIEB CC(CNC(=O)c1cccc(C#N)c1)(c1ccccc1)c1ccccc1 12866876 GMPXHSCWGYXNAX-UHFFFAOYSA-N 340.426 4.294 30 40 EIEB CCC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 17163491 IRINKFVZVBARKS-VKAVYKQESA-N 328.328 4.119 30 40 EIEB Cc1cccc(N(CCC#N)C(=O)Cc2nc(-c3ccco3)oc2C)c1 69514315 GSPYSLKOFHMCAA-UHFFFAOYSA-N 349.390 4.041 30 40 EIEB Cc1cc(C)nc([C@H](C#N)C(=O)c2sc(C3CCCC3)nc2C)n1 76821299 WDAWUKZAGORHDL-CQSZACIVSA-N 340.452 4.006 30 40 EIEB CC1(C)CC(=O)C(=CN[C@@H](c2ccccc2)c2cccs2)C(=O)C1 101018605 VWCWPYXQPPEXIQ-IBGZPJMESA-N 339.460 4.269 30 40 EIEB C[C@@H]1O[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1=O 118936692 OMXRCYBPUAQSEN-WIYVELFVSA-N 342.479 4.245 30 40 EIEB C[C@@H]1C[C@@H](C)CN(c2c(N)cc(C#N)n2Cc2ccccc2Cl)C1 225867867 JZQKLLVBFRFPSS-ZIAGYGMSSA-N 342.874 4.126 30 40 EIEB COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1C 408864801 ZJZDJMBTULQCRY-YBEGLDIGSA-N 342.395 4.034 30 40 EIEB Cc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409404851 MQRBJAWANHDNTA-UHFFFAOYSA-N 339.398 4.254 30 40 EIEB Cc1ccc(C(C)C)c(/N=C(\S)N/N=C/c2ccccc2O)c1 1679463 ULJDZNXHFHUQTO-YBFXNURJSA-N 327.453 4.365 30 40 EIEB FC(F)(F)c1cccc(/N=C/c2ccc(N3CCOCC3)cc2)c1 3084345 CKAXYQCMHFSTBB-LPYMAVHISA-N 334.341 4.293 30 40 EIEB N#Cc1ccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1 3257380 NRMQABPGBYUUPI-UHFFFAOYSA-N 332.388 4.382 30 40 EIEB COc1cccc(/C(C)=N/NC(=S)Nc2c(C)cccc2C)c1 4871699 QTTMKYOLUPWYMK-XSFVSMFZSA-N 327.453 4.023 30 40 EIEB CCOc1ccc(/C=N/N=C(\S)Nc2ccccc2)cc1OCC 6350626 JNGGEKVRBIMSEI-CPNJWEJPSA-N 343.452 4.216 30 40 EIEB COc1ccc(/C=C/C(=O)c2sc(-c3cccnc3)nc2C)cc1 6483817 BSNZIAGYYHPTQB-JXMROGBWSA-N 336.416 4.418 30 40 EIEB Cc1ccccc1-n1c(SCCCC#N)nc2ccccc2c1=O 6787463 AHCJFRSVELPPEB-UHFFFAOYSA-N 335.432 4.090 30 40 EIEB COC(=O)c1cc2ccccc2cc1Oc1ccc([N+](=O)[O-])cc1C#N 8119903 ANGGXHWIYWKNAU-UHFFFAOYSA-N 348.314 4.199 30 40 EIEB COc1ccc2c(c1)/C(=N\OC(=O)c1ccccc1SC)CCC2 12371431 LSHBXTHSKUCRFO-JZJYNLBNSA-N 341.432 4.315 30 40 EIEB C=CCSc1nnc(NC(=O)c2ccc(OCC(C)C)cc2)s1 16008368 RBCGPZYVYIWWSK-UHFFFAOYSA-N 349.481 4.103 30 40 EIEB COc1ccc2c(c1)CC/C(=C\c1c(Cl)nc3ccccn13)C2=O 32812086 ZXYRHLWEHDBVHG-ACCUITESSA-N 338.794 4.209 30 40 EIEB Cc1cc([C@H](C#N)C(=O)c2cccc(Oc3ccccc3)c2)nc(C)n1 41574244 KIVCRUOOHJOXOS-IBGZPJMESA-N 343.386 4.376 30 40 EIEB CC(C)CNC(=O)c1ccc(NCCCC(C)(C)C#N)cc1Cl 95410373 UUIJSORTMGJDEI-UHFFFAOYSA-N 335.879 4.468 30 40 EIEB COc1cc(/C=N\Nc2ccccn2)ccc1OCc1ccccc1 96505669 OZHZVRNTPNXGOU-HMAPJEAMSA-N 333.391 4.115 30 40 EIEB CC(=O)C(=Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(C)=O 3182164 FGYBCSJQEDKGKG-UHFFFAOYSA-N 330.387 4.101 30 40 EIEB Fc1ccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc1 13712340 FXFZYBDLUZHOOS-ZVBGSRNCSA-N 326.400 4.155 30 40 EIEB Cc1noc2c1[C@H](c1cccc(F)c1)C1=C(CC(C)(C)CC1=O)N2 13732948 ZPCNYYAINQHUMD-INIZCTEOSA-N 326.371 4.323 30 40 EIEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(Cl)c1 18233122 TYJZRTYJTOZKOX-UHFFFAOYSA-N 349.217 4.162 30 40 EIEB Cc1ccc(-c2ccc(C(=O)Nc3ccccc3C#N)o2)cc1[N+](=O)[O-] 28048565 QXXFGDGGELVBLM-UHFFFAOYSA-N 347.330 4.287 30 40 EIEB CC[C@H]1CCc2sc(-c3nnc(SCCC#N)n3C)cc2C1 84735496 HCAVSTLTUFQADC-NSHDSACASA-N 332.498 4.064 30 40 EIEB N#Cc1ccc(C(=O)Nc2ccc(F)cc2-c2ccc(F)cc2)nc1 107476328 HTVAXLKYSKTJMX-UHFFFAOYSA-N 335.313 4.151 30 40 EIEB CCCCSc1nc(N)c(C#N)c(Cc2ccc(Cl)cc2)n1 223667848 DTZDKVWYOVSROY-UHFFFAOYSA-N 332.860 4.067 30 40 EIEB NC(=O)COc1ccc(/C=N\c2ccc(Oc3ccccc3)cc2)cc1 459767 XLLYLAODBHXNBE-UCQKPKSFSA-N 346.386 4.094 30 40 EIEB Cc1ccc(C)c2c1C(=O)c1ccccc1[C@@]2(O)C#Cc1ccccc1 1577905 NXJUMMSNOZIXQH-DEOSSOPVSA-N 338.406 4.135 30 40 EIEB CCc1nc(N/N=C/c2ccoc2)c2c3c(sc2n1)CCCC3 4018733 LENMCSISPKDUFD-GIJQJNRQSA-N 326.425 4.172 30 40 EIEB COc1cccc(/N=C/c2cc(C)n(NC(=O)c3ccccc3)c2C)c1 8334665 GCQSACACWZYEAC-HYARGMPZSA-N 347.418 4.248 30 40 EIEB Cc1cc(NC(=O)c2ccc(C#N)cc2F)ccc1Br 14258275 UVGWYZMIAPCKON-UHFFFAOYSA-N 333.160 4.021 30 40 EIEB Cc1sc2ncn(/N=C/c3cccc4ccccc34)c(=O)c2c1C 24037974 WIPICZXRFHMUSO-UFFVCSGVSA-N 333.416 4.110 30 40 EIEB N#CCOc1ccc(NC(=O)N[C@@H](c2ccccc2)C(F)(F)F)cc1 69571026 MVAMASJTDGSCQY-HNNXBMFYSA-N 349.312 4.014 30 40 EIEB Cc1ccc(F)cc1C(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1 71910101 CYJMLKBWMCCKCA-UHFFFAOYSA-N 343.242 4.091 30 40 EIEB Cc1csc([C@H](C#N)C(=O)c2nc(-c3ccccc3)oc2C2CC2)n1 84268013 VXCNXYRGSUGLOM-CQSZACIVSA-N 349.415 4.474 30 40 EIEB C=CCOc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=N/O)C[C@@H]12 104052899 YEDFYMKASYROKP-WJEWAVKBSA-N 339.435 4.117 30 40 EIEB COc1cccc(/C=N/c2cccc(-c3nc4ncccc4o3)c2)c1O 345515 RGDMKEWVBJPJDE-WSDLNYQXSA-N 345.358 4.355 30 40 EIEB CNc1ccccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1=O 5741812 DWZQLMVAPYSVIT-VQHVLOKHSA-N 334.202 4.291 30 40 EIEB Cc1nn(-c2ccccc2)c(O)c1/C=N/c1cnc2ccccc2c1 15974554 KMZAQYYKGMKDNY-FYJGNVAPSA-N 328.375 4.185 30 40 EIEB COc1cc2c(c(OC)c1)[C@@H](c1ccccc1)C1=C(CCCC1=O)N2 18200446 TWLKMQGTTNSGSC-IBGZPJMESA-N 335.403 4.268 30 40 EIEB COC(=O)c1sc2ncc(C(=O)/C=C/c3cccs3)cc2c1C 40081996 DXIWNRZMVKZNGJ-AATRIKPKSA-N 343.429 4.349 30 40 EIEB COCc1cc(C)nc(Sc2nc3ccccc3s2)c1C#N 107629000 SOHKASHVRCZGKP-UHFFFAOYSA-N 327.434 4.169 30 40 EIEB CCCO[C@]1(C(=O)Nc2ccc(OCC)c(C#N)c2)CCC[C@H](C)C1 225854523 OQLRQXAMYZXLAE-MGPUTAFESA-N 344.455 4.271 30 40 EIEB Brc1cccc(/N=C/c2ccc(N3CCOCC3)cc2)c1 409105701 LQTAKBUMKNISGT-CPNJWEJPSA-N 345.240 4.036 30 40 EIEB N#Cc1ccc(OC(=O)c2cc(Br)ccc2Cl)cc1 3360194 PMCSMMHGYWXPDI-UHFFFAOYSA-N 336.572 4.193 30 40 EIEB C[C@H]1S/C(=N\N=C\c2cccs2)N(c2ccc(Cl)cc2)C1=O 4590317 ZWIFCVNQEQTRPJ-FILLTOLRSA-N 349.868 4.260 30 40 EIEB Cc1ccc[n+](CC(=O)[C@@H]2CC[C@H]3C[C@@H]4CCCC[C@@H]4C[C@@H]3C2)c1 5734893 ONRJPHITCTVEJS-QGLKVJOYSA-N 326.504 4.484 30 40 EIEB O=[N+]([O-])c1ccc(O)c(/C=N/c2ccccc2N2CCCCC2)c1 66339515 LUDPQUDYIIIWER-CPNJWEJPSA-N 325.368 4.041 30 40 EIEB C[C@@H](CNc1ccc(C#N)cc1[N+](=O)[O-])c1nc2ccccc2s1 84640122 ZTUHDXLXVQDRKB-NSHDSACASA-N 338.392 4.292 30 40 EIEB NC(=O)c1ccccc1/N=C/c1cccc(OCc2ccccc2)c1 587464 DHJHNUACZWMSKA-OEAKJJBVSA-N 330.387 4.115 30 40 EIEB N#CC[C@@H]1c2ccccc2CCN1C(=O)Nc1ccc(Cl)cc1 1391643 JVEBKVBVIZSXGO-QGZVFWFLSA-N 325.799 4.385 30 40 EIEB Cc1[nH]c2ccccc2c1/C=N/Nc1ccc(Cl)c(C(=O)O)c1 4923803 KZAWSGZXTNFJBL-DJKKODMXSA-N 327.771 4.274 30 40 EIEB Cc1ccc(-c2nnc(S)n2/N=C\c2cccc(Cl)c2)cc1 4955141 QIURXHBKDGDHIH-ZDLGFXPLSA-N 328.828 4.078 30 40 EIEB C=CC[C@@H](O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1 5765948 CTDYISXJJBJSFO-NXWXRZEISA-N 330.468 4.249 30 40 EIEB N#CCC(=O)Nc1ccc(C(=O)OCc2cccc3ccccc23)cc1 5812912 PBIJUUMCWGXRJY-UHFFFAOYSA-N 344.370 4.049 30 40 EIEB Cc1ccc2c(c1)N(Cc1ccc(C#N)cc1)C(=O)c1cccnc1O2 5942806 NURJXZRWBXLXOE-UHFFFAOYSA-N 341.370 4.214 30 40 EIEB COc1cc(/C=N/NCc2ccc(Cl)cc2)ccc1OC(C)C 10119040 VKNAMBPEWGAYSE-CIAFOILYSA-N 332.831 4.260 30 40 EIEB COc1cc(C#N)ccc1OCc1ccc(F)cc1Br 14787548 ZRSCLNWNQOZMQC-UHFFFAOYSA-N 336.160 4.047 30 40 EIEB Cc1sc(/N=C\c2cc([N+](=O)[O-])ccc2O)nc1-c1ccccc1 16696101 UIKRRDIPHXPAPJ-ZDLGFXPLSA-N 339.376 4.483 30 40 EIEB O=C(/C=C\c1ccc2c(c1)OCO2)c1ccc(Br)cc1 17354500 VSCQVUUNFUZOBZ-XFSBKJJWSA-N 331.165 4.074 30 40 EIEB Cc1cccc(CN(Cc2cccc(C#N)c2)Cc2ccccn2)c1 72308336 UEUHUSWYJOCPBR-UHFFFAOYSA-N 327.431 4.464 30 40 EIEB COC(=O)CCC#CCCCCCCCCC#CCCC(=O)OC 261829835 TUUCSRIKAFUZGF-UHFFFAOYSA-N 334.456 4.020 30 40 EIEB CCCCOC(=O)c1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1 408905123 UABQRNOJNKTCSN-XDHOZWIPSA-N 342.351 4.008 30 40 EIEB CC(C)/N=C1\S/C(=C/c2cc(Cl)ccc2O)C(=O)N1C(C)C 409207857 BLKADPOECHJHLZ-QWTILCQQSA-N 338.860 4.135 30 40 EIEB C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1-n1ccnc1C 544647 QPJDLUPNUNZLRX-UHFFFAOYSA-N 341.418 4.280 30 40 EIEB O=C(/C(Br)=C/Nc1ccccc1Cl)C(F)(F)F 3216825 MYNZQHJOACGGHE-WAYWQWQTSA-N 328.515 4.120 30 40 EIEB CCCCC[C@H]1O[C@H]1C[C@H]1O[C@H]1CCCCCCCC(=O)OC 4404033 QZAJJEFYEVWODE-VSZNYVQBSA-N 326.477 4.395 30 40 EIEB O=C1/C(=N\Nc2c(F)c(F)c(F)c(F)c2F)Sc2ccccc21 8519971 SIWIISJVHPIBAX-KGENOOAVSA-N 344.264 4.096 30 40 EIEB Cc1ccc(/C=C2\Oc3cc(OC(=O)C(C)(C)C)ccc3C2=O)o1 13769363 KSDLRGUNLKUSLQ-YBEGLDIGSA-N 326.348 4.156 30 40 EIEB Cc1ncsc1C(=O)N(CCC#N)c1cccc(C(F)(F)F)c1 69816043 NITFXPXWKDZNIC-UHFFFAOYSA-N 339.342 4.031 30 40 EIEB N#CCc1ccc(NC(=O)CSCc2ccc(Cl)cc2F)cc1 225819979 LZWYZBFHHMEGNT-UHFFFAOYSA-N 348.830 4.417 30 40 EIEB COc1ccc(NC(=O)[C@@](C)(C#N)c2ccc(Cl)cc2)cc1Cl 225961058 KWQHHARAYKFIPT-KRWDZBQOSA-N 349.217 4.422 30 40 EIEB Cc1nc(Nc2nc3ccccc3o2)nc(-c2ccccc2)c1C#N 1264617 XWOXWSUQMOGLCB-UHFFFAOYSA-N 327.347 4.209 30 40 EIEB CC(C(=O)Nc1ccc(F)c(F)c1F)(C(F)(F)F)C(F)(F)F 3188788 UHGSWOFWUZUDKE-UHFFFAOYSA-N 339.157 4.173 30 40 EIEB biogenic CCN(CC)CC#C[C@@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C 4028342 DOIWRONTGHFXHW-CBQOVEMMSA-N 341.495 4.429 30 40 EIEB CSc1ccc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)cc1 5559320 OALXKQLHAPTATF-XNTDXEJSSA-N 344.436 4.439 30 40 EIEB N#Cc1cccc(NC(=O)CNc2ccccc2Oc2ccccc2)c1 7975302 FCCDVQQOVOEAEH-UHFFFAOYSA-N 343.386 4.401 30 40 EIEB Cc1ccccc1/N=C(\S)NC1CCN(Cc2ccccc2)CC1 8801741 FFYHDKJFVFQFSM-UHFFFAOYSA-N 339.508 4.167 30 40 EIEB C=CCn1c(C)cc(-c2csc(NC(=O)c3ccco3)n2)c1C 12778007 XXVUCNZILUYQRA-UHFFFAOYSA-N 327.409 4.260 30 40 EIEB CCOc1cc(/C=C/C(=O)c2ccc(O)cc2)cc(Cl)c1OC 13041785 AAHMSFOQKOUBLL-RUDMXATFSA-N 332.783 4.349 30 40 EIEB Cc1ccc2c(c1)O[C@@H](c1cc(Cl)cc3c1OCOC3)C/C2=N\O 13302274 REJOFOZEQWTVFH-FABDANFUSA-N 345.782 4.217 30 40 EIEB C=CCNC(=O)[C@H](C)Nc1ccc(Oc2ccccc2Cl)cc1 28889594 BYNAQVVURSWISD-ZDUSSCGKSA-N 330.815 4.235 30 40 EIEB C#CCOc1c(Cl)cc(C(=S)N2CCC(C)CC2)cc1Cl 33653447 NMNXIVVEAUATBX-UHFFFAOYSA-N 342.291 4.413 30 40 EIEB CC(=O)c1ccc(N/C=C\C(=O)c2ccc(Br)cc2)cc1 100661889 ZSBQRIPAWOXYOM-KHPPLWFESA-N 344.208 4.460 30 40 EIEB CCC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccccc1OC 186123 XDFFOTSIQPSYRB-ATVHPVEESA-N 339.416 4.268 30 40 EIEB COCCC/N=C(\S)Nc1cc2oc3ccccc3c2cc1OC 2770917 JHOLIIJXPKFTSJ-UHFFFAOYSA-N 344.436 4.329 30 40 EIEB COc1cc(/C=C/C(=O)c2cccc(Cl)c2)ccc1OCC#N 6627478 OJKIQYABFPWAAR-FNORWQNLSA-N 327.767 4.147 30 40 EIEB CC(=O)Nc1ccc(/C(C)=N/OCc2c(F)cccc2Cl)cc1 14396737 JBUAXJRFWUKEND-SRZZPIQSSA-N 334.778 4.378 30 40 EIEB CN(C)c1ccc(/C=C2/Cc3ccccc3C2=O)cc1Br 16957846 FUMBCVQBUYLADV-ZROIWOOFSA-N 342.236 4.338 30 40 EIEB N#C/C(=N\N=C(\C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 17138952 WKFGRAPGKZQKFO-KBNZVFGVSA-N 327.174 4.234 30 40 EIEB C=CCOc1ccc(CNCCc2ccccc2F)cc1OCC 22074596 NGNMYABXUVRPHR-UHFFFAOYSA-N 329.415 4.122 30 40 EIEB COc1ccc2cc(C(=O)/C=C/c3ccc(Cl)cc3)c(=O)oc2c1 71328606 YBRZVHVFLAZHHQ-RUDMXATFSA-N 340.762 4.351 30 40 EIEB N#Cc1cc(-c2ccccc2)sc1NC(=O)[C@H]1Cc2ccccc2O1 77687566 LXUOAZYJHPMRFY-QGZVFWFLSA-N 346.411 4.229 30 40 EIEB C=CCOc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2(C)C(=O)/C(=N\O)C[C@@H]12 104053078 GEAGASREUCFHNN-GTFAZMOJSA-N 337.419 4.037 30 40 EIEB COc1ccc(-c2csc([C@H](C#N)C(=O)c3cncc(C)c3)n2)cc1 132097381 DPJSRMUFODSYAF-MRXNPFEDSA-N 349.415 4.012 30 40 EIEB O=C1CCC/C1=C/Nc1ccc(Br)cc1Br 409179595 QMTFIGKNAQGICM-FPLPWBNLSA-N 345.034 4.260 30 40 EIEB CCOc1ccc(CC(=O)[C@H](C#N)c2nc3ccccc3s2)cc1 2641487 KZACACDNSDIZKC-HNNXBMFYSA-N 336.416 4.114 30 40 EIEB COc1ccc(-c2csc(N/N=C/c3cccc(OC)c3)n2)cc1 4980096 VZKGIXCOFWJKFZ-YBFXNURJSA-N 339.420 4.273 30 40 EIEB CC[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccco3)c2C#N)C1 5476535 DZNCNLDORMFRJB-WAFBPQNNSA-N 326.421 4.380 30 40 EIEB CCOc1cc(/C=C/C(=O)c2ccc(OC)c(F)c2)ccc1OC 7336102 AKIYYPZSKJKFJU-VMPITWQZSA-N 330.355 4.138 30 40 EIEB CCOC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 13139349 DJIOYGAIBLADNB-LRVMPXQBSA-N 347.414 4.195 30 40 EIEB COc1ccc(/C=N\O)cc1OCc1ccc(Cl)c(Cl)c1 103874133 POLNYODUYOOBCY-LSCVHKIXSA-N 326.179 4.389 30 40 EIEB C=C(C)Cn1c([C@H]2CC(=O)N(c3ccccc3F)C2)nc2ccccc21 4033432 VEDJOJFRQFSFGQ-HNNXBMFYSA-N 349.409 4.272 30 40 EIEB O=C(O)c1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1 4919811 DOWPCTOGMOORLO-PXLXIMEGSA-N 330.387 4.426 30 40 EIEB CCCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)ccc1OC 5129212 FPUVGXNQKPIECH-QPJJXVBHSA-N 340.375 4.109 30 40 EIEB Cc1sc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C#N)c1C 6254881 VPFCXYBFSLIXGA-UHFFFAOYSA-N 346.280 4.184 30 40 EIEB COCc1cc(C)nc(NN=C2CCC(C(C)(C)C)CC2)c1C#N 6961385 RKWVYOUACFQFNC-UHFFFAOYSA-N 328.460 4.412 30 40 EIEB Cc1ccc(C)c(/N=C2\S/C(=C/c3ccccc3O)C(=O)N2C)c1 17154988 CTHLEBXZTWEAGM-KRICTJEJSA-N 338.432 4.243 30 40 EIEB CC1=C(Cl)/C(=N\C(=O)c2ccc(C)cc2)C(Cl)=C(Cl)C1=O 26787125 WFUILVSHACGTAO-CPNJWEJPSA-N 342.609 4.361 30 40 EIEB CC1(C)CC(=O)C(=CNc2nc3ccc(Cl)cc3s2)C(=O)C1 44835297 YYMUUMGHQXSDBS-UHFFFAOYSA-N 334.828 4.204 30 40 EIEB N#Cc1cccc(C(=O)N(CCc2cccs2)Cc2ccoc2)c1 90612294 QEDVICWFKQNVTJ-UHFFFAOYSA-N 336.416 4.098 30 40 EIEB CC[C@H](NC(=S)Nc1ccc(CC#N)cc1)c1ccc(OC)cc1 225487317 URINNNQZCKCXQW-SFHVURJKSA-N 339.464 4.199 30 40 EIEB CCOc1ccc(Cl)cc1/C=N\OCc1cccc([N+](=O)[O-])c1 408592128 LDNHVNKMTJFUAU-ZDLGFXPLSA-N 334.759 4.198 30 40 EIEB O=C(COc1cccc(/C=N\c2ccccc2)c1)Nc1ccccc1 409208811 AHKJAWZRBIXHGJ-JCMHNJIXSA-N 330.387 4.455 30 40 EIEB CCN1C(=O)/C(=C\c2ccccc2)S/C1=N/c1ccc(F)cc1 409242804 PDFSSQAMDASCMD-UIJPVKIYSA-N 326.396 4.450 30 40 EIEB CSc1nc(Cl)c(C#N)c(Nc2cccc(C(F)(F)F)c2)n1 166805 LVAKQOUNOWWWFS-UHFFFAOYSA-N 344.749 4.486 30 40 EIEB CCOc1cc(C=O)ccc1Oc1nc2ccc(C)cc2cc1C#N 411955 IJEOTZQHYKNAJH-UHFFFAOYSA-N 332.359 4.418 30 40 EIEB O=C(/C=C/c1cccnc1)c1ccc(-n2cnc3ccccc32)cc1 7132563 HRUXDNUVSKAINF-KPKJPENVSA-N 325.371 4.317 30 40 EIEB CC(C)(C)OC(=O)n1cc(CC#N)c2cc(Br)ccc21 95218163 NSVUMQIOUNYINP-UHFFFAOYSA-N 335.201 4.253 30 40 EIEB COc1ccc(NC(=O)C2(c3cccc(C)c3)CCCC2)c(C#N)c1 225678938 FBGXXONLUFAPCN-UHFFFAOYSA-N 334.419 4.326 30 40 EIEB Cn1cc2c(n1)CCC[C@@H]2/C(O)=N/C(C)(C)c1ccc(Cl)cc1 330033057 WDERHQIGKUBYSY-AWEZNQCLSA-N 331.847 4.385 30 40 EIEB Cc1ccc(S(=O)(=O)O[C@H]2CCCC[C@H]2c2ccccc2)cc1 1711994 VHAKJRPWWBTXFX-OALUTQOASA-N 330.449 4.427 30 40 EIEB CCOc1cc(C#N)ccc1OCc1cc(Cl)cc2c1OCOC2 8746116 BRENOOGRGUVCGZ-UHFFFAOYSA-N 345.782 4.056 30 40 EIEB CCOc1cccc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)c1 15016039 YUTBCXLMTYJBBX-WJDWOHSUSA-N 342.395 4.116 30 40 EIEB CCCCCCCCCCCCNCCCN[C@@H](C)CC(=O)O 72266940 KRGUCURBMCFAOW-SFHVURJKSA-N 328.541 4.340 30 40 EIEB in-man O=[N+]([O-])c1cccc(/C=N/c2c(-c3ccco3)nc3ccccn23)c1 103754347 ZJIAKMSJDBSOSG-XDHOZWIPSA-N 332.319 4.253 30 40 EIEB Cc1sc(NC=C2C(=O)CC(C)(C)CC2=O)nc1-c1ccccc1 1636082 HOPHERCNBNKZKD-UHFFFAOYSA-N 340.448 4.373 30 40 EIEB C[C@@H](C#N)Sc1nnc(-c2ccccc2F)n1Cc1ccccc1 4244420 UOTFIAOKKCRXSR-ZDUSSCGKSA-N 338.411 4.137 30 40 EIEB Cc1cc(C(=O)OCc2ccc(C#N)cc2)c(C)n1-c1ccc(F)cc1 5623260 QPZYLFZZARGLKS-UHFFFAOYSA-N 348.377 4.462 30 40 EIEB CCOC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 5709639 DJIOYGAIBLADNB-IWGRKNQJSA-N 347.414 4.195 30 40 EIEB COc1ccc(C(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)cc1 6409215 GJVNGISBZVLIIE-UHFFFAOYSA-N 343.382 4.496 30 40 EIEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/C=C/c1ccco1 6618589 SFMCLRVYUZNTPV-AJDSVQIQSA-N 341.370 4.204 30 40 EIEB Cc1nn(CC(C)C)c2sc(C(=O)Oc3ccc(C#N)cc3)cc12 8726687 QYCACSZEIGVXMU-UHFFFAOYSA-N 339.420 4.153 30 40 EIEB N#CCOc1ccc(NC(=O)c2ccc(-c3ccc(F)cc3)o2)cc1 16066096 CPQXDALZKVGJFS-UHFFFAOYSA-N 336.322 4.240 30 40 EIEB N#CCCN(CC1(c2ccccc2)CCCC1)C(=O)Cc1ccccc1 16850049 UQHNTNUWJQUEDD-UHFFFAOYSA-N 346.474 4.483 30 40 EIEB N#CCOc1ccc(NC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)cc1 18830139 LUCOIEZUTKNTGS-UHFFFAOYSA-N 345.402 4.201 30 40 EIEB N#Cc1c(F)cccc1N[C@@H]1CCCc2c1cnn2Cc1ccccc1 25578311 IYDLJNOSIMGNOP-HXUWFJFHSA-N 346.409 4.432 30 40 EIEB CC(C)(C)N/N=C1/C(=O)Nc2cc(SCc3ccccc3)ccc21 84169988 ZUZUNPPUSUZQAJ-UHFFFAOYSA-N 339.464 4.023 30 40 EIEB C[C@]12C[C@H]3O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1 118917934 XDGWFGIXONLAIR-NCSOOZNJSA-N 332.484 4.150 30 40 EIEB C=CCN1C(=O)S/C(=C/c2ccc(OC)c3ccccc23)C1=O 409069461 KZFSPRHTUNJERP-LFIBNONCSA-N 325.389 4.071 30 40 EIEB N#C/C(=N/Nc1cccc([N+](=O)[O-])c1)c1nc(-c2ccccc2)cs1 4712319 IRDJBEYRKIPVOK-QNGOZBTKSA-N 349.375 4.058 30 40 EIEB COc1ccc2nc(Cl)c(/C=N/NCc3ccccc3)cc2c1 5533740 DLASUHBJWHJUGE-CIAFOILYSA-N 325.799 4.021 30 40 EIEB O=C(/C=C/c1ccc(N2CCCCC2)cc1)c1cccc([N+](=O)[O-])c1 15544549 RDLNYZMVSPEVOC-FMIVXFBMSA-N 336.391 4.481 30 40 EIEB N#Cc1ccc(NC(=O)c2cc3cc(Br)ccc3o2)cc1 42645417 QKJLBHALRLHYTL-UHFFFAOYSA-N 341.164 4.319 30 40 EIEB N#C[C@H](C(=O)c1ncoc1-c1cccs1)c1ccc2ccccc2n1 89873141 PMUFFHWDNKZZCV-ZDUSSCGKSA-N 345.383 4.441 30 40 EIEB CCCO[C@](C)(CC(C)C)C(=O)Nc1ccc(OCC)cc1C#N 225841131 PZZHNEWKFYEQCS-LJQANCHMSA-N 332.444 4.127 30 40 EIEB N#Cc1ccccc1N1C(=O)Nc2cc(Cl)c(Cl)cc2N1O 184581 FMTFCRCSTFPTNJ-UHFFFAOYSA-N 335.150 4.028 30 40 EIEB CCCN1C(=O)S/C(=C\c2ccc(-c3ccc(C#N)cc3)o2)C1=O 981517 HMTCNKAGGYIIAT-YBEGLDIGSA-N 338.388 4.265 30 40 EIEB CC/C(=N\Nc1ccc(F)cc1)c1ccc(N2CCOCC2)c(F)c1 4543900 NDHPXXUXECWCRA-PTGBLXJZSA-N 345.393 4.028 30 40 EIEB C/C(=N\Nc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 4600481 DNFFVIXNXOMPDZ-MHWRWJLKSA-N 334.173 4.193 30 40 EIEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(F)cc3)S2)cc1 6870412 JJDZSBFBEYOMIV-WJDWOHSUSA-N 342.395 4.116 30 40 EIEB C=CCOc1ccc(NC(=O)[C@@H](C)Oc2ccc(C)c(C)c2)cc1 8041408 IXBCBNVNUHXGNQ-MRXNPFEDSA-N 325.408 4.274 30 40 EIEB COc1cc(/C=N/NCc2ccccc2Cl)ccc1OC(C)C 8811841 CHPZNQQGBDYGPH-RGVLZGJSSA-N 332.831 4.260 30 40 EIEB C/C(=N\S(=O)(=O)c1ccc(Cl)c(Cl)c1)OCC(C)(C)C 13099294 OOLNYEXPYZZVTP-CXUHLZMHSA-N 338.256 4.163 30 40 EIEB in-vitro COc1ccc(F)cc1C1=NN/C(=N\c2ccc(C)cc2C)SC1 25175340 CLMRLHSWILQNBM-UHFFFAOYSA-N 343.427 4.179 30 40 EIEB Cc1sc(NC(=O)[C@H](C)Oc2ccc3c(c2)CCC3)c(C#N)c1C 28227422 CVGYSXUQENLXMR-LBPRGKRZSA-N 340.448 4.131 30 40 EIEB O=C(O)C(C(=O)/C=C/c1ccc(Cl)cc1)=C1SCCCS1 62716092 VVTLXQDQEORIGG-QPJJXVBHSA-N 340.853 4.089 30 40 EIEB CC(C)OC(=O)[C@H]1C(=O)C=C(c2ccccc2)C[C@H]1c1ccccc1 66088083 YIJYLBFWMWNLNU-PZJWPPBQSA-N 334.415 4.394 30 40 EIEB O=C(O/N=C1\CCC\C1=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1 104281835 ADUJMBNROFOHIU-MGLDXCJPSA-N 336.347 4.375 30 40 EIEB CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)C[N+](C)(C)Cc1ccccc1)C2 4350146 OTIVBJHOCIYBBP-WAOWUJCRSA-N 330.492 4.021 30 40 EIEB CC(C)=CC[S@](=O)c1ccccc1NC1=CC(=O)CC(C)(C)C1 5498676 MJXQYWZMGCBKDH-HSZRJFAPSA-N 331.481 4.445 30 40 EIEB C(=N/Nc1ncnc2scc(-c3ccccc3)c12)\c1ccncc1 5576680 LBXPTQPKYYSEBP-LSHDLFTRSA-N 331.404 4.199 30 40 EIEB COc1ccccc1/C=C\C=N/n1c(-c2ccccc2)n[nH]c1=S 5895989 FLKMCUZITYTFMU-PGRWIBNWSA-N 336.420 4.164 30 40 EIEB N#Cc1ccc(Cl)cc1N1C(=O)c2cccc3cccc(c23)C1=O 6495609 UWGQBSAMPPHAMD-UHFFFAOYSA-N 332.746 4.165 30 40 EIEB O=C1CCCC2=C1[C@H](c1ccccc1F)c1cc3c(cc1N2)OCO3 18196728 OEUAYZSLUKLPKD-LJQANCHMSA-N 337.350 4.119 30 40 EIEB N#Cc1ccsc1NC(=O)CCc1cccc(Cl)c1Cl 31683366 SBEYFMOPEOLTOB-UHFFFAOYSA-N 325.220 4.498 30 40 EIEB C=CCN1C(=O)/C(=C\c2c[nH]c3c(CC)cccc23)SC1=S 212111055 CIKSOTFVPKJDAT-NTEUORMPSA-N 328.462 4.118 30 40 EIEB CCOC1(C(=O)Nc2ccc(OC(C)C)c(C#N)c2)CCCCCC1 225830704 INFSDRKQCPHXEJ-UHFFFAOYSA-N 344.455 4.413 30 40 EIEB COc1ccc(-c2c(C#N)c(S)nc3c2C(=O)CC(C)(C)C3)cc1 5741699 NKJFOHRGILPPLK-UHFFFAOYSA-N 338.432 4.073 30 40 EIEB CCCOC(=O)CSc1nc(-c2ccc(Cl)cc2)ccc1C#N 12250959 XSXYJRAGMMLJDD-UHFFFAOYSA-N 346.839 4.319 30 40 EIEB Cc1nc(C)c(C#N)c(SCc2nc3ccccc3n2C(F)F)n1 12535418 DQPROJYHOIDZEY-UHFFFAOYSA-N 345.378 4.002 30 40 EIEB CN(C)CCC[C@@]1(c2ccc(Cl)cc2)OCc2cc(C#N)ccc21 22054330 HYIJPACNNYCMRP-FQEVSTJZSA-N 340.854 4.327 30 40 EIEB in-vitro Cc1ccc(/N=C2/N[C@@H]3N=C(c4ccc(C)cc4)S[C@@H]3S2)cc1 41097513 MNVUGUZSNAZIGP-DOTOQJQBSA-N 339.489 4.473 30 40 EIEB N#CCc1ccc(OCc2cccc(NC(=O)C3CCCC3)c2)cc1 46346534 DLJODEUSHQZDCM-UHFFFAOYSA-N 334.419 4.460 30 40 EIEB C/C(=N/Nc1ccccc1C)c1cc2c(C)cc(=O)oc2c(C)c1O 96343763 YXIBBEQNLVJNBD-STZFKDTASA-N 336.391 4.260 30 40 EIEB COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc1 213167151 RSZXOUVRGTXHJE-QHHAONBESA-N 338.432 4.237 30 40 EIEB C=CCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(OC)cc1 224849820 CRCNUZXBYWSMAV-UHFFFAOYSA-N 345.464 4.200 30 40 EIEB CCOC(=O)c1c(/N=C/c2cccc([N+](=O)[O-])c2)sc(C)c1C 305059 ZUJAZFNDODCQPI-RQZCQDPDSA-N 332.381 4.200 30 40 EIEB Cc1ccc(N/N=C/c2cc3c(cc2Br)OCO3)c(C)c1 5542290 QBOWIAYMXFJHAD-QGMBQPNBSA-N 347.212 4.241 30 40 EIEB C=CCNCc1cc(Cl)c(OCc2ccccc2F)c(OC)c1 8470471 NTQAEOJYKBRGQZ-UHFFFAOYSA-N 335.806 4.342 30 40 EIEB C=CCNc1nnc(SCc2cccc(C(F)(F)F)c2)s1 11527423 NUEWOMXOQRLGHN-UHFFFAOYSA-N 331.388 4.447 30 40 EIEB CN1C(=O)/C(=C\c2c[nH]c3ccccc23)S/C1=N\c1ccccc1 19881692 KYIDOSWAMZZMBZ-SMSCYPBYSA-N 333.416 4.402 30 40 EIEB C/C(=N\N=C(\C(=O)c1ccccc1)c1ccccc1)c1ccncc1 20929149 NYUFOZPMJGUISG-CYPLULBNSA-N 327.387 4.178 30 40 EIEB N#Cc1csc(CNc2cccc(COC[C@H]3CCCCO3)c2)c1 95428560 SDFSBOSDXSZRID-GOSISDBHSA-N 342.464 4.318 30 40 EIEB CC(=C/c1ccccc1)/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O 100314086 YBWCPSCAAJZPFI-NSWVJOTCSA-N 331.419 4.290 30 40 EIEB CCCCCCCCSc1nc2ccccc2n1CC(=O)CO 100551434 ITWOGBBPTYFSSL-UHFFFAOYSA-N 334.485 4.050 30 40 EIEB C=CCSc1ccccc1C(=O)Nc1cccc(C(=O)OC)c1C 219806024 MIKKNBNMQIHNEQ-UHFFFAOYSA-N 341.432 4.312 30 40 EIEB CC[C@H](C)Oc1ccc(NC(=O)C2(OC)CCC(C)CC2)c(C#N)c1 225811162 VFXLDMJWHSGXRE-CHWWFWEZSA-N 344.455 4.269 30 40 EIEB O=C(OCCCC(F)(F)C(F)(F)C(F)(F)F)c1ccccc1 1565663310 JCMOPAFRCAXKDJ-UHFFFAOYSA-N 332.215 4.457 30 40 EIEB O=[N+]([O-])c1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1Cl 4455822 FSYNIJIYIDBWEZ-KPSZGOFPSA-N 344.680 4.108 30 40 EIEB COC(=O)c1ccc(/C=C/C(=O)c2ccc(OCC(C)C)cc2)cc1 6510689 QUTFRFPUWSTZDC-AWNIVKPZSA-N 338.403 4.404 30 40 EIEB CC(=O)C1=C(C)Nc2cc(-c3ccccc3)nn2[C@H]1c1ccccc1 15017034 GOFYQWZZPFBBFF-NRFANRHFSA-N 329.403 4.428 30 40 EIEB O=C(/C=C/c1ccc(OCc2cccnc2)cc1)c1cccc(O)c1 45111553 FABCFFBKBTTYMH-DHZHZOJOSA-N 331.371 4.262 30 40 EIEB CN(Cc1cccc(C#N)c1)C(=O)C[C@H](c1ccccc1)C(F)(F)F 69520019 GUPZNFIFZALKIU-QGZVFWFLSA-N 346.352 4.253 30 40 EIEB Cc1c(/C=N/c2ccc(N3CCOCC3)cc2)c2ccccc2n1C 100265367 UQAPBCHYKVLGTP-PXLXIMEGSA-N 333.435 4.074 30 40 EIEB C=CCSc1nnc(NC(=S)Nc2ccc(Cl)cc2)s1 225466954 IMEHSXDLFLCPLM-UHFFFAOYSA-N 342.902 4.279 30 40 EIEB C#CCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC=C)C1=O 2830245 XTUQHZIRZPKNPQ-AQTBWJFISA-N 349.411 4.074 30 40 EIEB Cc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)s1 8320328 ZSRGKKOESZKGOR-FYJGNVAPSA-N 345.427 4.316 30 40 EIEB C=CCn1c(COc2ccccc2)nnc1SCc1ccccc1 9052420 OLKBFFUNROKHLO-UHFFFAOYSA-N 337.448 4.335 30 40 EIEB C=CCC1(CC=C)CCN1C(=O)c1cc(=O)c2cc(C)c(C)cc2o1 12290582 KGBUJLQHQBKCHW-UHFFFAOYSA-N 337.419 4.147 30 40 EIEB COc1cccc(/C=C/C(=O)c2cnn(-c3ccccc3)c2C)c1OC 12819259 DQJCJOCREDIJTR-OUKQBFOZSA-N 348.402 4.094 30 40 EIEB CC[C@@H](NC(=O)c1ccc(C#N)cc1)c1ccccc1OC(F)F 31756349 ZQUYXTMBXNETKI-OAHLLOKOSA-N 330.334 4.041 30 40 EIEB CC(C)OC(=O)CSc1nc(-c2ccc(Cl)cc2)ccc1C#N 33011161 MXSYHXXFTDARPL-UHFFFAOYSA-N 346.839 4.317 30 40 EIEB N#Cc1csc(CNc2cccc(COC[C@@H]3CCCCO3)c2)c1 95428559 SDFSBOSDXSZRID-SFHVURJKSA-N 342.464 4.318 30 40 EIEB O=C1/C(=C\c2ccc(O)c(Br)c2)CCc2ccccc21 96766586 OHPWSFMDDIKMFX-LCYFTJDESA-N 329.193 4.367 30 40 EIEB Cc1ccc2c(c1Br)/C(=N/c1ccc(Cl)cc1)C(=O)N2 342663 YTBAPCVGZWWMJP-UHFFFAOYSA-N 349.615 4.484 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2cccs2)C[C@H]1c1ccccc1 4119634 MFZHTTMGYRNZIK-YJBOKZPZSA-N 326.417 4.067 30 40 EIEB O=C1N/C(=N/c2ccc3ccccc3c2)S/C1=C\c1ccc(O)cc1 5376356 DVZPKKOUCLSVSB-WQRHYEAKSA-N 346.411 4.437 30 40 EIEB CCc1ccc([C@H](NC(=O)COc2ccc(C#N)cc2)C(C)C)cc1 6789912 BRYVRAINSRXBAM-OAQYLSRUSA-N 336.435 4.013 30 40 EIEB Cc1ccc(OCc2nnc(SCc3ccccc3C#N)o2)cc1 31621235 UZBLCCJSLPFCMY-UHFFFAOYSA-N 337.404 4.121 30 40 EIEB CC(C)=C[C@@H]1[C@H](/C(O)=N/S(=O)(=O)/C=C/c2ccccc2)C1(C)C 42319902 AOXVJUPFJREURI-NUPWCOBBSA-N 333.453 4.182 30 40 EIEB N#Cc1c(Cl)nsc1NCc1cccc(NC(=O)C2CCC2)c1 51855123 JUMZRTPUEOKXFN-UHFFFAOYSA-N 346.843 4.019 30 40 EIEB COc1ccc(C(=O)/C=C/c2cc3ccccc3nc2OC)c(OC)c1 97165266 KCQWONKHVQLYLR-DHZHZOJOSA-N 349.386 4.157 30 40 EIEB CN(/N=C1/C=C(c2cccc3ccccc23)OC1=O)c1ccccc1 408725904 QVPNHLUIRAFDIZ-QOCHGBHMSA-N 328.371 4.230 30 40 EIEB CC(C)(C)c1ccc(/N=C\c2cn(CC(N)=O)c3ccccc23)cc1 409385513 MSXGKMVCUPPCRW-FMCGGJTJSA-N 333.435 4.175 30 40 EIEB CC(C)c1nc2ccccc2n1C1CN(Cc2cccc(C#N)c2)C1 1888930391 BQTPEPBAIFPEAD-UHFFFAOYSA-N 330.435 4.088 30 40 EIEB Brc1ccc(-c2csc(/N=C/N3CCCC3)n2)cc1 3230450 SBXVPSPHKHXYDP-MHWRWJLKSA-N 336.258 4.328 30 40 EIEB Cc1cccc(C(=O)/C=C/c2cc(Cl)cc3c2OCOC3)c1O 4158408 IDRVBFSCBHDQGW-AATRIKPKSA-N 330.767 4.117 30 40 EIEB Cc1ccc(C(=O)/C=C/c2c(C(F)(F)F)nn(C)c2Cl)cc1 4284978 RCFPJDVYDKRNBH-BQYQJAHWSA-N 328.721 4.297 30 40 EIEB COc1cccc(/C=C/C(=O)c2ccc(Br)cc2)c1OC 5352535 XHKYUIGBJDCYSA-DHZHZOJOSA-N 347.208 4.362 30 40 EIEB CC1=NOC(=O)/C1=C\c1ccc(-c2ccccc2Br)o1 13572505 QEKJWVLLYXEGCP-WQLSENKSSA-N 332.153 4.025 30 40 EIEB COc1ccccc1/C=C1\S/C(=N\c2ccc(C)c(C)c2)NC1=O 16663080 YQESILPVNQPFNB-BOPFTXTBSA-N 338.432 4.204 30 40 EIEB CCOC(=O)c1csc([C@H](C#N)C(=O)[C@H](C)CC2CCCCC2)n1 75612638 RIMPKILRMCTJGM-TZMCWYRMSA-N 348.468 4.103 30 40 EIEB N#Cc1c(NC(=O)[C@@H]2C[C@H]2c2ccco2)sc2c1CCCCC2 84432217 FRYMNIFURUEIGC-CHWSQXEVSA-N 326.421 4.224 30 40 EIEB C/N=c1/scc(-c2ccccc2F)n1/N=C/c1cc(C)ccc1C 103371842 XFYQKFCRELRKKQ-GBMPFIQJSA-N 339.439 4.385 30 40 EIEB C/C(=N\NS(=O)(=O)c1ccc(C(C)(C)C)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 107910184 QIEHSKBOHOBIFX-WQTLGNNPSA-N 348.512 4.075 30 40 EIEB C=CCSc1ccccc1C(=O)N[C@H](C)COc1ccccc1C 219816934 TULQASJFXJJCFQ-MRXNPFEDSA-N 341.476 4.470 30 40 EIEB CCCN1C(=S)SC(C)(C)[C@H]1/[N+]([O-])=C/c1ccc(Cl)cc1 268467 XHFYGASGKPSPIC-CCOVPTLTSA-N 342.917 4.118 30 40 EIEB CN1/C(=C/C(=O)c2ccc(Cl)cc2)Sc2cc3c(cc21)OCO3 4718943 YSCYFLTZARESHP-IDUWFGFVSA-N 345.807 4.335 30 40 EIEB Cc1cc(C(=O)C[n+]2ccc3c(c2)CCCC3)c(C)n1-c1ccccc1 7761504 KDFDIVOLEFPKPB-UHFFFAOYSA-N 345.466 4.143 30 40 EIEB C=CCOc1ccc(CNC2C3CC4CC(C3)CC2C4)cc1OC 8471091 BKXCOYLDEANHHU-UHFFFAOYSA-N 327.468 4.174 30 40 EIEB C=CCN1C(=O)c2ccccc2N[C@@H]1c1cc(Cl)cc(Cl)c1O 24034505 JEOWVMQOFIPMCA-INIZCTEOSA-N 349.217 4.452 30 40 EIEB Cc1nc(C)c(C#N)c(SCc2cccc(Br)c2)n1 29674008 IVUKPCGWNTYXTI-UHFFFAOYSA-N 334.242 4.020 30 40 EIEB Cc1cc(CO)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 34772777 WGNQQPXCRSXSCU-UHFFFAOYSA-N 332.403 4.037 30 40 EIEB CC(C)n1c([C@H]2CCCN2c2ccc(C#N)cn2)nc2ccccc21 75107043 QNCKCBCYROSHCP-GOSISDBHSA-N 331.423 4.225 30 40 EIEB C=CCc1cc(/C=C2\C=C(c3ccc(OC)cc3)OC2=O)ccc1OC 408740528 BWJXMAFMGLMTHI-QGOAFFKASA-N 348.398 4.414 30 40 EIEB Cc1nc2ccccc2nc1N1CCC(C#N)(c2ccccc2)CC1 2086868975 MHMGEELIHCYTCV-UHFFFAOYSA-N 328.419 4.000 30 40 EIEB Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1 141568 LGMCKKQCTVDWNI-UHFFFAOYSA-N 340.448 4.133 30 40 EIEB Cc1cc2ncn(/N=C/c3cc([N+](=O)[O-])ccc3Cl)c2cc1C 530765 ILNSYBJGYWRAGD-UFWORHAWSA-N 328.759 4.097 30 40 EIEB C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCC1 551357 UQHUGESDGCPPMF-UHFFFAOYSA-N 330.435 4.386 30 40 EIEB Cc1ccc(-n2c(S[C@H](C)C#N)nc3ccccc3c2=O)c(C)c1 3463570 FKHMQPWSPUFWTL-CQSZACIVSA-N 335.432 4.007 30 40 EIEB COc1cc(Cl)c(/N=C2\C=C(O)C(=O)c3ccccc32)c(OC)c1 6453542 VCWVEUMLOHWRHD-XSFVSMFZSA-N 343.766 4.116 30 40 EIEB Cc1nc(C#N)c(NC[C@@H](c2ccccc2Cl)N2CCCCC2)o1 27794006 GNUXUFYBELUMTN-KRWDZBQOSA-N 344.846 4.147 30 40 EIEB N#Cc1ccccc1COc1ccc(C(=S)N2CCCCC2)cc1 33618933 AGAHPXOPVGXIJO-UHFFFAOYSA-N 336.460 4.299 30 40 EIEB C=C(C)CN(CC)Cc1nnc(-c2c(-c3ccccc3)noc2C)o1 58129711 KYCWPBRNBQOHGS-UHFFFAOYSA-N 338.411 4.098 30 40 EIEB CCCCCCCCCCc1nnc(S)n1C[C@@H]1CCCO1 97941836 FWMFARGOITZIDJ-HNNXBMFYSA-N 325.522 4.429 30 40 EIEB O=C1Nc2ccccc2/C1=N\N=C1\CCCC\C1=C/c1ccccc1 102829649 GVHRZKKBSZESSP-AFUQRWFESA-N 329.403 4.441 30 40 EIEB COc1ccc(/C=C2\C(=O)ON=C2c2cccc3ccccc23)cc1 32253 PVAZQTAHQBSDKI-UYRXBGFRSA-N 329.355 4.193 30 40 EIEB COc1cccc(C2CC(=O)C(=CNc3ccc(C)cc3)C(=O)C2)c1 5699122 XFDWEDAXYQTPRK-UHFFFAOYSA-N 335.403 4.015 30 40 EIEB O=C1C(Cl)=C(Sc2nc3ccccc3[nH]2)C(=O)c2ccccc21 5908719 VKFRLAICXCFOLL-UHFFFAOYSA-N 340.791 4.185 30 40 EIEB C#CCn1c(SCCOc2ccc(C)cc2C)nc2ccccc21 12062358 VEWFSJBEOHBHRQ-UHFFFAOYSA-N 336.460 4.457 30 40 EIEB COc1ccc2c3c(cccc13)O/C(=N\c1ccc(N(C)C)cc1)C2=O 12436576 PTMBHQVSMGPRRT-DQRAZIAOSA-N 346.386 4.220 30 40 EIEB COc1ccc(/C(C)=N/N=C(/S)Nc2cc(C)ccc2C)cc1 13879026 XWNXEBYPCJNMGR-XSFVSMFZSA-N 327.453 4.434 30 40 EIEB Cc1cc(N/N=C2\C(O)=Nc3c(C)cccc32)ccc1Br 63845367 MQXCRMUXXPUGSY-UHFFFAOYSA-N 344.212 4.484 30 40 EIEB COc1ccccc1[C@H]1C[C@H]1C(=O)N(Cc1ccc(C#N)cc1)C(C)C 69528121 IZMIGWRMFGHGNI-WOJBJXKFSA-N 348.446 4.108 30 40 EIEB C[C@H](C#N)CSc1ccccc1NC(=O)N[C@H](C)Cc1ccco1 69622807 FIMIPDNDBPNCEE-ZIAGYGMSSA-N 343.452 4.284 30 40 EIEB Cc1ccc(C(=O)/C=C(\O)C(F)(F)C(F)(F)C(F)(F)F)cc1 101457388 ZVATYOZWRRJITP-POHAHGRESA-N 330.199 4.453 30 40 EIEB CCOC(=O)/C(C)=N/Nc1ccc2c(c1)Sc1ccccc1O2 550399 HOIQWYNARHDTHI-WOJGMQOQSA-N 328.393 4.294 30 40 EIEB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)Cl 2158082 IOMAUYSKSRIARY-UHFFFAOYSA-N 341.585 4.494 30 40 EIEB CC1=C(c2cccc([N+](=O)[O-])c2)[C@@H](c2cccc([N+](=O)[O-])c2)CC1=O 4066173 OUUITPBWLBBJPZ-MRXNPFEDSA-N 338.319 4.033 30 40 EIEB CC1=CCCC[C@@]1(C)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4692208 BMXUNNXIQBLUFE-WISAJEAXSA-N 332.360 4.427 30 40 EIEB Cc1cc(C)nc(N/N=C/c2ccccc2OCc2ccccc2)n1 4877829 NWFHWIJRCYRLGB-FYJGNVAPSA-N 332.407 4.118 30 40 EIEB Cc1ccc(CNC(=O)c2ccc(C#Cc3ccccc3)cc2)cc1 14158077 AJDXBBDAFISUFP-UHFFFAOYSA-N 325.411 4.325 30 40 EIEB C=CCSc1ccccc1NC(=O)Cc1ccc(NC(C)=O)cc1 15819564 IMRHQKRXSDLANH-UHFFFAOYSA-N 340.448 4.104 30 40 EIEB COc1ccccc1[C@@H]1C[C@@H]1C(=O)N(Cc1ccc(C#N)cc1)C(C)C 69528127 IZMIGWRMFGHGNI-PMACEKPBSA-N 348.446 4.108 30 40 EIEB C=CCOc1cc(C(=O)N(C)Cc2cccs2)cc2occc12 72240226 JYSRIBQKQORXHR-UHFFFAOYSA-N 327.405 4.331 30 40 EIEB Cn1cc2c(n1)CCC[C@H]2/C(O)=N/C(C)(C)c1ccc(Cl)cc1 330033061 WDERHQIGKUBYSY-CQSZACIVSA-N 331.847 4.385 30 40 EIEB CCCCCCCCCCNC(=O)C(=O)N[C@@H](C)c1ccccc1 408707021 IBTTWHZRWUFNAW-KRWDZBQOSA-N 332.488 4.121 30 40 EIEB COC(=O)c1ccc(/N=C\c2ccc(N3CCCC3)cc2)cc1Cl 408852593 LQJHADVOIYARDY-BKUYFWCQSA-N 342.826 4.477 30 40 EIEB CC(=O)Nc1ccc(/N=C/c2ccc(N3CCCC3)c(F)c2)cc1 409096570 KORATVRHUXCPKE-FYJGNVAPSA-N 325.387 4.135 30 40 EIEB O=C1CCCC2=C1[C@H](c1ccsc1)CC(=O)N2c1ccc(F)cc1 109262 KIETWZHLXZRZGX-HNNXBMFYSA-N 341.407 4.415 30 40 EIEB CCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1Cl 566917 CTGRDRNUDZCPFY-UHFFFAOYSA-N 346.839 4.413 30 40 EIEB C[C@@H](C(=O)N1c2ccccc2Sc2ccccc21)[N+]1(C)CCCC1 1678354 YKNNBQKAAWCISH-HNNXBMFYSA-N 339.484 4.445 30 40 EIEB in-man C=CCOc1ccc(CNCCc2c[nH]c3ccccc23)cc1OC 4488636 JFONKZGXQXKZSN-UHFFFAOYSA-N 336.435 4.074 30 40 EIEB CC/C(C)=N\Nc1nc(-c2cc3cc(OC)ccc3oc2=O)cs1 4859403 WIMWBXDBKITLFN-GRSHGNNSSA-N 343.408 4.123 30 40 EIEB O=C1/C(=C\Nc2ccc(Cl)cc2[N+](=O)[O-])CCc2ccccc21 4905410 VNJMUSJTAXNADF-BENRWUELSA-N 328.755 4.373 30 40 EIEB C/C(=N\Nc1nncc2ccccc12)c1cccc(OC(F)F)c1 5937853 BMNVLLLPJIHCQZ-SRZZPIQSSA-N 328.322 4.067 30 40 EIEB CNc1ccccc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2)c1=O 7089650 LSWNYXITEIPWOK-VOTSOKGWSA-N 334.202 4.291 30 40 EIEB Cc1ccccc1/C=C/C(=O)c1c(C)nn2c3ccccc3n(C)c12 8337829 OMXLHTWZEJRKQP-OUKQBFOZSA-N 329.403 4.339 30 40 EIEB CCC(=O)O[C@@H]1CC[C@H]2[C@H]3CCC4=CC(=O)C[C@@]4(C)[C@@H]3CC[C@@]21C 8617012 MXTKBLVVTKERGO-OXMKXFLHSA-N 330.468 4.450 30 40 EIEB C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3[nH]2)c1C 12508032 QQWLRTCPDKLDOE-UHFFFAOYSA-N 325.437 4.142 30 40 EIEB CCCC/N=C(/N)SCCCCCCS/C(N)=N/CCCC 17290112 FEEIRPDCFPHFHX-UHFFFAOYSA-N 346.610 4.243 30 40 EIEB Cc1nc(-c2cccs2)sc1C(=O)Nc1sccc1C#N 17344551 CBGBBPVQJHKFDC-UHFFFAOYSA-N 331.447 4.366 30 40 EIEB CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@H]2c1ccncc1)OCO3 18197415 BGLBELVCFHLEOJ-LJQANCHMSA-N 348.402 4.011 30 40 EIEB CCN(Cc1ccc(Br)s1)C(=O)c1cccc(C#N)c1 32721774 CRVLJFQBIACKHP-UHFFFAOYSA-N 349.253 4.045 30 40 EIEB N#C[C@@H](NC(=O)C[C@H](c1ccccc1)C(F)(F)F)c1ccsc1 71847774 UJZVXEFKLUFGCL-ZIAGYGMSSA-N 338.354 4.165 30 40 EIEB N#C[C@H](OC(=O)c1cc2ccccc2n1Cc1ccccc1F)C1CC1 75092207 PONUTSWUAWNERT-FQEVSTJZSA-N 348.377 4.288 30 40 EIEB Cc1c(C(=O)O)cccc1-c1ccc(/C=N/c2ccc(C(=O)O)cc2)o1 408911685 BYWXWOTZKSRUOE-SRZZPIQSSA-N 349.342 4.402 30 40 EIEB N#Cc1ccc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)cc1 409021303 AOEDVRHSJKNASP-UHFFFAOYSA-N 325.323 4.281 30 40 EIEB Cc1ccccc1[C@H]1C2=C(CCCC2=O)N=C2c3ccccc3C(=O)[C@@H]21 103686 NFVIYIMDCUFFDP-PZJWPPBQSA-N 341.410 4.401 30 40 EIEB Cc1cc(C)c(C#N)c(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1 4450302 CFNQWVDQAXZYHD-UHFFFAOYSA-N 340.492 4.448 30 40 EIEB C[C@H]1CCc2c(sc(NC(=O)/C=C/c3cccs3)c2C#N)C1 5529380 QKUFIIZDDUNMBI-ZRQQLDRUSA-N 328.462 4.458 30 40 EIEB C=CCn1c(S[C@@H]2CCCCC2=O)nnc1-c1ccc(Cl)cc1 6071625 IVPAQQFNYUKCOR-OAHLLOKOSA-N 347.871 4.388 30 40 EIEB CCCCC(=O)Nc1cccc(/N=C/c2cccc(OC)c2O)c1 6396838 RLYHVMOMIMEHGH-DEDYPNTBSA-N 326.396 4.280 30 40 EIEB O=C(O)COc1ccc(C(=O)/C=C/c2cccc3ccccc23)cc1 8321906 TZBWWUMSAGFCKT-JLHYYAGUSA-N 332.355 4.199 30 40 EIEB C=CCc1c(OC)ccc2[nH]cc(S(=O)(=O)c3ccc(C)cc3)c12 15083531 XYNVSYBRPHMXKC-UHFFFAOYSA-N 341.432 4.046 30 40 EIEB O=c1cc(C(F)(F)F)c2ccc(/N=C\c3ccccc3O)cc2o1 15218612 LDLCEBCEYWLLCV-NKVSQWTQSA-N 333.265 4.268 30 40 EIEB Cc1ccsc1[C@H]1C2=C(CCCC2=O)Nc2cc3c(cc21)OCO3 18196706 RHDJLELLUWWBKB-QGZVFWFLSA-N 339.416 4.350 30 40 EIEB CC1=CC(C)(C)N2C(=O)/C(=N/Nc3ccccc3)c3cc(C)cc1c32 18266431 UFACUHJIWPTNEN-PTGBLXJZSA-N 331.419 4.353 30 40 EIEB COc1ccc(C(C)=O)cc1CO/N=C1/CSCc2ccccc21 31768774 DGSPLCCKBKNSMH-ZZEZOPTASA-N 341.432 4.066 30 40 EIEB CN1C=C(C(=O)c2c[nH]c3ccccc23)c2[nH]c3ccccc3c2CC1 79188871 WOQGTMYDPYTZOC-UHFFFAOYSA-N 341.414 4.361 30 40 EIEB biogenic COc1ccc(C(=O)/C=C/c2cc3ccccc3nc2OC)cc1OC 95978473 RZNYLWSXZUJEBV-CSKARUKUSA-N 349.386 4.157 30 40 EIEB C=CCN(c1ccccc1CC)S(=O)(=O)c1ccc(Cl)cc1 224701905 NFXCHDNYUKXSSE-UHFFFAOYSA-N 335.856 4.284 30 40 EIEB C=CCOC(=O)/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 226257101 BCBLBCMQCOHIQA-VMPITWQZSA-N 333.727 4.251 30 40 EIEB COc1ccc(N=C2NC(=O)/C(=C/c3cccc(Cl)c3)S2)cc1 408757531 ZHBKIKWKEAAJPD-GDNBJRDFSA-N 344.823 4.240 30 40 EIEB COc1cccc(Nc2sc(C(=O)c3ccccc3)c(N)c2C#N)c1 125367 WIUQRDBZXAEFRP-UHFFFAOYSA-N 349.415 4.185 30 40 EIEB C(=N/Nc1ncnc2scc(-c3ccccc3)c12)\c1cccnc1 5520195 CHHNOFQQLDAPIG-LSHDLFTRSA-N 331.404 4.199 30 40 EIEB Cc1ccc(/N=C2/NC(=O)[C@H](Cc3ccc(Cl)cc3)S2)cc1 17040820 RHFFZUMVAICYEV-HNNXBMFYSA-N 330.840 4.110 30 40 EIEB O=C(O)c1ccc(C(=O)/C=C/c2ccc(OC(F)(F)F)cc2)cc1 40447888 AEZYITBOKXEFOT-XCVCLJGOSA-N 336.265 4.180 30 40 EIEB N#C[C@H](C(=O)c1ccc(F)c(C(F)(F)F)c1)c1nc2ccccc2o1 65652467 PKWMDHVWDJAVEX-SNVBAGLBSA-N 348.255 4.476 30 40 EIEB CC1(C)[C@H]2CC[C@@]1(C)/C(=N/OC(=O)c1cc3ccccc3oc1=O)C2 100845687 BGDRJDNVQAQSNL-SBZZGCPQSA-N 339.391 4.152 30 40 EIEB C=CCOc1ccc(C(=O)NCCOc2ccc3ccccc3c2)cc1 223628157 AMEZULABKLNTFD-UHFFFAOYSA-N 347.414 4.213 30 40 EIEB C=CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(SC)cc1 224971506 PPZZYWZBIFLTPN-UHFFFAOYSA-N 333.478 4.098 30 40 EIEB N#Cc1cc([N+](=O)[O-])cc2c1N[C@@H](c1ccc(F)cc1)[C@H]1CC=C[C@@H]21 408758122 GUUOALZXBBDRSN-RYRKJORJSA-N 335.338 4.432 30 40 EIEB CC(=O)C(=Cc1ccc(-c2ccc(Br)cc2)o1)C(C)=O 358366 BCMYFKOQWJEICE-UHFFFAOYSA-N 333.181 4.271 30 40 EIEB CC1(C)CCC[C@@](C)(C#CCN2CCC[C@H](c3cccnc3)C2)O1 4575184 NUNVPUXDSPVZBU-FPOVZHCZSA-N 326.484 4.002 30 40 EIEB CCOC(=O)/C(=C/C=C1\Sc2cc(C)c(C)cc2N1CC)C(C)=O 12885145 RJKZYSJECRKQRI-GXJIWWBKSA-N 345.464 4.155 30 40 EIEB C[C@@H](Nc1ccc(C(C)(C)C)cc1)C(=O)Nc1sccc1C#N 28874135 FOGMRPRDULCWOV-GFCCVEGCSA-N 327.453 4.356 30 40 EIEB CC(C)c1ccc(CN(C)CCC(=O)Nc2ccccc2C#N)cc1 40025003 GABCJVVTYVOPIT-UHFFFAOYSA-N 335.451 4.142 30 40 EIEB CC(=O)N(C)c1nc(/C=C/C(=O)c2ccc(CC(C)C)cc2)cs1 58175118 BREAWVPDNUTSED-MDZDMXLPSA-N 342.464 4.220 30 40 EIEB N=C1S/C(=C\c2c(F)cccc2Cl)C(=O)[C@@H]1c1nccs1 107912175 XEWUMKBSZUGSPI-HWEJLSFOSA-N 338.816 4.353 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2cccc(C)c2)C[C@@H]1c1cccs1 206590034 VLNWVYZKSGDORR-VQIMIIECSA-N 340.444 4.376 30 40 EIEB C=CCN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1cccs1 225137557 LDMCEOWGLVOYAS-UHFFFAOYSA-N 347.383 4.148 30 40 EIEB N#Cc1c(NC(=O)Cc2cccc3ccccc23)sc2c1CCC2 137266 YVHWEQGOJLSCGU-UHFFFAOYSA-N 332.428 4.443 30 40 EIEB CC1(C)Cc2c(C#N)c(N)n(-c3ccccc3)c(=S)c2CS1 346210 XNFRKGBOEKTRAQ-UHFFFAOYSA-N 327.478 4.229 30 40 EIEB C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)c2C#N)C1 4611937 IKJPBFXZEUMVCN-DAXOMENPSA-N 336.460 4.487 30 40 EIEB Cc1ccc(C[C@@H](C#N)Sc2nnc(C)n2Cc2ccccc2)cc1 6589419 SBNJNSODLMQPDT-IBGZPJMESA-N 348.475 4.170 30 40 EIEB C=C(Cl)CSCc1nc2scc(-c3ccco3)c2c(=O)[nH]1 12985453 CDUMLPPLCMANGZ-UHFFFAOYSA-N 338.841 4.230 30 40 EIEB O=C(O)c1ccc(/N=C\c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 15225883 ZCAGWPJKSKSBCJ-JAIQZWGSSA-N 335.315 4.094 30 40 EIEB O/N=C/c1ccc(-c2ccc(Br)cc2Br)o1 20154460 VDPOPNUHLKSMSH-MKMNVTDBSA-N 344.990 4.280 30 40 EIEB CCCCC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)CC(C)(C)CC1=O 102932683 XQHADMYLEVAHGJ-UHFFFAOYSA-N 344.411 4.409 30 40 EIEB CCOc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Cl 409081414 OZORRAVJICGCJN-UVTDQMKNSA-N 327.767 4.083 30 40 EIEB Cc1ccc(/C=N/c2nc3ccc(Br)cc3n2C)c(O)c1 295353 CUZPIHMDFJMWTO-GIJQJNRQSA-N 344.212 4.100 30 40 EIEB CCN1C(=O)/C(=C\c2ccncc2)S/C1=N\c1ccc(C)c(C)c1 4661074 YIWVFBQFESZRHO-CUNGHOPLSA-N 337.448 4.322 30 40 EIEB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C#CCl 4758134 SCKRQJZQWRFQPI-GCOKGBOCSA-N 348.914 4.241 30 40 EIEB biogenic CC1(C)S/C(=N\N=C\c2c3ccccc3cc3ccccc23)NC1=O 5464693 MGMGMOCEFBJHNV-CIAFOILYSA-N 347.443 4.325 30 40 EIEB C/C(CC(C)(C)c1ccccc1)=N\NS(=O)(=O)c1ccc(C)cc1 20233548 ZAZCFDJOUNXKED-CAPFRKAQSA-N 344.480 4.017 30 40 EIEB CC(C)c1ccc(/C=C2\Oc3c(ccc(O)c3CN(C)C)C2=O)cc1 20624544 ZQXOMSIWUUQWDQ-ODLFYWEKSA-N 337.419 4.193 30 40 EIEB CN(C)[C@H](CNc1oc(-c2cccs2)nc1C#N)c1ccsc1 72238589 LSVLSNFKIFJFQA-CYBMUJFWSA-N 344.465 4.051 30 40 EIEB Oc1ccccc1/C=N\C(/N=C\c1ccccc1O)c1ccccc1O 104214049 INHDIZFGNSQNTN-SJZPPUTKSA-N 346.386 4.040 30 40 EIEB CC(=O)Nc1ccc(/N=C/c2cc(F)c(N3CCCC3)cc2C)cc1 107949677 OGZDNYFMVMHQDL-LPYMAVHISA-N 339.414 4.443 30 40 EIEB CCCO[C@@](C)(CC)C(=O)Nc1ccc(OCC(C)C)c(C#N)c1 225839304 UIOJOTGZVVUFNL-IBGZPJMESA-N 332.444 4.127 30 40 EIEB N#Cc1cccc(C(=O)NCCc2ccc(-c3cccs3)s2)c1 1889273843 WKTIYUHKZZAYHZ-UHFFFAOYSA-N 338.457 4.321 30 40 EIEB Cc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2nc3ccccc3n21 222674 SESDWBOJAFDTMI-FQEVSTJZSA-N 329.403 4.367 30 40 EIEB C=CCC[C@@H]([C@@H](OC)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 2074663 HXNAVZIYCCBMGV-PMACEKPBSA-N 344.476 4.491 30 40 EIEB Cn1c(C(=O)/C=C/c2ccc(Br)cc2)nc2ccccc21 4725858 WCFFOWTWNWHHFD-DHZHZOJOSA-N 341.208 4.232 30 40 EIEB CCOc1cc(Cl)cc(/C=N/c2ccc(OC)c(OC)c2)c1O 6439483 JXSWFVIGDBCDTQ-VXLYETTFSA-N 335.787 4.212 30 40 EIEB CCc1n[nH]c(=S)n1/N=C/c1ccc(N(C)c2ccccc2)cc1 6473889 ATSAFZZESPWYCT-CPNJWEJPSA-N 337.452 4.153 30 40 EIEB CCc1cccc2c(C#N)cn(CC(=O)Nc3cc(C)cc(C)c3)c12 6945220 PLXIVAHHWVPLEK-UHFFFAOYSA-N 331.419 4.331 30 40 EIEB COc1cccc(/C=C/c2nc(C#N)c(N3C[C@@H](C)C[C@H](C)C3)o2)c1 8535500 YJGHWANUASRDEH-JSMHICHCSA-N 337.423 4.208 30 40 EIEB O=[N+]([O-])c1ccc(O)c(/C=N\N=C2c3ccccc3-c3ccccc32)c1 13511540 IMVJNWBYQSODKO-MTJSOVHGSA-N 343.342 4.152 30 40 EIEB CCCCOC1(NC(=O)c2cccc(Cl)c2)C(C)=CC(=O)C=C1C 16807575 SHPSZOYEXKYXHK-UHFFFAOYSA-N 347.842 4.058 30 40 EIEB COc1cccc(/N=C2\N=C(O)S\C2=C/c2c(C)noc2C)c1 72401806 IFJWTKRGITWLMC-ZSOIEALJSA-N 329.381 4.032 30 40 EIEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1 118924441 SDCOFNKFMXLZIF-OBQKJFGGSA-N 330.468 4.450 30 40 EIEB Cc1nn(-c2ccc(C#N)cc2)c(NC(=O)C[C@H]2CC[C@H](C)C2)c1C 131183919 QMFJENSZPDTYCS-GUYCJALGSA-N 336.439 4.126 30 40 EIEB Cc1ccc(C(C)C)cc1COc1nn(CC(C)C)c(N)c1C#N 225834827 IYERGSCJLVFLHI-UHFFFAOYSA-N 326.444 4.004 30 40 EIEB 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 245240120 OIDVIXDTUUEECQ-ZBSRZJSFSA-N 328.496 4.353 30 40 EIEB COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(O)cc3)c2C)cc1 408740400 BQDHXCMDHVFQFD-LPYMAVHISA-N 348.402 4.337 30 40 EIEB O=C1C(=Cc2ccc(Sc3ccccn3)o2)C(=O)c2ccccc21 408987415 AZYIFHPNPDBZOZ-UHFFFAOYSA-N 333.368 4.288 30 40 EIEB CCN(CC)CC#C[C@@]1(C)CC[C@H]2[C@@H](O1)c1ccccc1OC2(C)C 526526 DOIWRONTGHFXHW-VCOUNFBDSA-N 341.495 4.429 30 40 EIEB Cn1c(Cl)c(/C=N/OC(=O)Cc2cccs2)c2ccccc21 4051498 DSRLRCCCELVPFO-VCHYOVAHSA-N 332.812 4.013 30 40 EIEB CCCCCCC(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C#N 6041706 GIXMBXFVNMEQHT-UHFFFAOYSA-N 349.500 4.319 30 40 EIEB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(CC#N)cc1 8494241 WLFMTWLJGCSSCA-QGZVFWFLSA-N 328.799 4.202 30 40 EIEB O=C(NCc1ccc(F)cc1)c1ccc(C#Cc2ccccc2)cc1 8767984 CBZGFRBEWQTUSY-UHFFFAOYSA-N 329.374 4.156 30 40 EIEB CCN1C=C(C(=O)/C=C/c2ccc(C)cc2)[C@H](c2ccccc2)NC1=O 12391343 DGIVDTSICOMJGG-ARKBFRDHSA-N 346.430 4.248 30 40 EIEB C/C(=N\NC(=S)N(C)C1CCCCC1)c1ccc2ccccc2n1 16940118 MZHYFJVWHBKWDJ-KGENOOAVSA-N 340.496 4.098 30 40 EIEB COc1cc2c(cc1OC)C(=O)/C(=C\c1cccc3cccnc13)C2 85877119 YOECVYVSYQDGNP-SXGWCWSVSA-N 331.371 4.074 30 40 EIEB biogenic COc1ccc(/N=C2/C(=O)N3c4c(cccc42)C(C)=CC3(C)C)cc1 100417549 QHNQUIVKUHGULQ-RELWKKBWSA-N 332.403 4.358 30 40 EIEB CC[C@H](C)c1ccc(S(=O)(=O)N/N=C(\C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 106271757 XDNZAFQXRHXLSR-VVWNIVRXSA-N 348.512 4.291 30 40 EIEB CC1(C)OB(c2ccc(-c3ccccc3C(F)(F)F)o2)OC1(C)C 198093866 STDMDBSZDGAUKZ-UHFFFAOYSA-N 338.134 4.265 30 40 EIEB C=CCNC(=O)c1ccc(OCC)c(CSc2ccccc2)c1 224649038 SISXHJRJUCEZNV-UHFFFAOYSA-N 327.449 4.293 30 40 EIEB 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 253617474 OIDVIXDTUUEECQ-PVHSXGAPSA-N 328.496 4.353 30 40 EIEB CCn1c(C)cc(/C=C2\SC(=Nc3ccccc3)N(C)C2=O)c1C 409106457 MFNDXAFIOXIZNE-HDTIWSQQSA-N 339.464 4.359 30 40 EIEB CCC(C)(CC)[C@@](O)(C#CC[N+]1(C)CCCCC1)c1ccccc1 2286396 ZAWHMNZRTCZRQX-JOCHJYFZSA-N 328.520 4.334 30 40 EIEB CCOc1ccc(/C=N/Nc2cc(-c3ccccc3)nc(C)n2)c(O)c1 4595560 NFZZMOLXNIOAJP-FYJGNVAPSA-N 348.406 4.002 30 40 EIEB CCc1ccccc1/N=C1/NC(=O)/C(=C/c2ccccc2F)S1 5376909 JCYGJHMYMOCXGG-WJDWOHSUSA-N 326.396 4.280 30 40 EIEB C[C@H]1CCC[C@H](C)N1/N=C/c1ccc(OC(F)F)cc1OC(F)F 7026655 BNPCNCCHLHRSHX-GFNDZOBCSA-N 348.340 4.486 30 40 EIEB CCCCc1ccc(NC(=O)CSc2ncccc2C#N)cc1 7051592 AOZDXDFULMGCJX-UHFFFAOYSA-N 325.437 4.027 30 40 EIEB CCn1cc(/C=C2/Oc3cc(OCC#N)ccc3C2=O)c2ccccc21 9422385 HIVSSAUWSYPIMU-RGVLZGJSSA-N 344.370 4.180 30 40 EIEB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)c1cccc(O)c1 12760973 CBPTWCOSSKAJTC-ZHACJKMWSA-N 336.366 4.230 30 40 EIEB N#CCC[C@@H](C#N)CSc1nc(-c2ccco2)nc2ccccc12 12902866 FDRGAGORUCTYMD-ZDUSSCGKSA-N 334.404 4.425 30 40 EIEB C[C@H](NCc1cc(Br)ccc1OCC#N)c1ccccc1 16576942 BHBAOFHXNZBUKO-ZDUSSCGKSA-N 345.240 4.202 30 40 EIEB CO[C@H](C(=O)Nc1ccccc1SC[C@@H](C)C#N)c1ccccc1 69581110 KCIHZVZIDNFLIR-KSSFIOAISA-N 340.448 4.265 30 40 EIEB C#CCCOc1ccc(CN[C@@H](CC)c2nc3ccccc3[nH]2)cc1 72310917 GMIUWWQGMZRAQM-SFHVURJKSA-N 333.435 4.206 30 40 EIEB Cc1csc([C@H](C#N)C(=O)c2sc(C3CCCC3)nc2C)n1 76763831 JVQCVTQHDHNAAI-GFCCVEGCSA-N 331.466 4.364 30 40 EIEB CCCOc1ccc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc1 138764897 KVUWALZXOUPHEM-SWSUDDKPSA-N 344.461 4.350 30 40 EIEB C=CCN1C(=O)S/C(=C\c2cc(C)n(C3CCCC3)c2C)C1=O 409140954 FWAZCWFFACNCSL-WJDWOHSUSA-N 330.453 4.442 30 40 EIEB O=C1/C(=C/c2ccc(I)cc2)Cc2ccccc21 409369153 FSLJMRHMSKGLCN-UKTHLTGXSA-N 346.167 4.114 30 40 EIEB N#CCCCCC(=O)N[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21 600521401 PSMGNLYIURLUDZ-INIZCTEOSA-N 329.831 4.399 30 40 EIEB COc1ccc(-c2nnc(SCC#N)n2[C@@H]2CCCC[C@H]2C)cc1 2627119 YIPJRWVOQPIIRT-CZUORRHYSA-N 342.468 4.321 30 40 EIEB CSc1ccc(/C=N/OCC(=O)Nc2ccccc2Cl)cc1 2649965 VFQLKZOTFQXUAO-VCHYOVAHSA-N 334.828 4.051 30 40 EIEB Cc1ccccc1[C@@H]1C2=C(CCCC2=O)NC2=C1C(=O)c1ccccc12 18121824 MBSWANGULPNYBG-LJQANCHMSA-N 341.410 4.297 30 40 EIEB O=C1N/C(=N\c2ccccc2)S/C1=C\c1cccn1-c1ccccc1 18272529 QXJUEICLCKPRFJ-JXAWBTAJSA-N 345.427 4.369 30 40 EIEB aggregator CC(C)=CCC[C@@](C)(O)C#CCN1CCCC[C@H]1c1cccnc1 61997608 AFMPMXZCZYIPAS-LEWJYISDSA-N 326.484 4.109 30 40 EIEB biogenic CCc1nc([C@H](C#N)C(=O)[C@H]2C[C@@H]2c2cccc(F)c2)sc1C 95956292 GHPXIFAEBKBZEL-QLFBSQMISA-N 328.412 4.133 30 40 EIEB CCOC(=O)C(=O)/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 299833993 SNLRZBUWOLZTFK-MDZDMXLPSA-N 332.440 4.133 30 40 EIEB C=CC(C)(C)c1c2c(c(OC)c3ccc(=O)oc13)C=CC(C)(C)O2 1591096 QBFYQVZGIDUNIY-UHFFFAOYSA-N 326.392 4.449 30 40 EIEB biogenic,in-vitro Cc1cc(N2CCCC2)c(F)cc1/C=N/c1ccc(C(=O)O)cc1 6235828 FHMRUWAXVAYRDH-CIAFOILYSA-N 326.371 4.183 30 40 EIEB C=CCN1C(=O)c2oc3cc(C)ccc3c(=O)c2[C@@H]1c1ccc(C)cc1 12062505 QEWMETWSBSFMDU-IBGZPJMESA-N 345.398 4.141 30 40 EIEB CC(=O)C1=C(C)Nc2cc(-c3ccccc3)nn2[C@@H]1c1ccccc1 15017033 GOFYQWZZPFBBFF-OAQYLSRUSA-N 329.403 4.428 30 40 EIEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OC)c3C)C1=O)cn2C 28182462 XMOAVMHYZTTWSP-OCKHKDLRSA-N 349.386 4.120 30 40 EIEB C=CCc1cc(C(=O)N[C@@H](CC)c2ccc(OC)cc2)ccc1OC 30868738 UTQUDCVTRCHTPW-IBGZPJMESA-N 339.435 4.313 30 40 EIEB CSc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 32647159 DMGBLKHCTZMIQX-UHFFFAOYSA-N 329.808 4.350 30 40 EIEB C/C(=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(O)cc1 57428212 HUDCZSGJTMKZEM-DJKKODMXSA-N 339.273 4.155 30 40 EIEB Cn1cc(CC(=O)Nc2ccccc2SCCC#N)c2ccccc21 69808453 ICAQRIUVSLMKMH-UHFFFAOYSA-N 349.459 4.365 30 40 EIEB N#C[C@H](C(=O)[C@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccccn1 70032723 MZANEIGGLAHDEH-AGIUHOORSA-N 331.202 4.368 30 40 EIEB CN1N=C(c2ccc(Cl)cc2)CS/C1=N\Cc1ccccc1 102415714 GHSJLAXONSWWLN-ZPHPHTNESA-N 329.856 4.279 30 40 EIEB Cc1[nH]c2ccccc2c1/C=C1\SC(=N)[C@H](c2nccs2)C1=O 137030710 NWYPZMWERBAODU-IXINVZQISA-N 339.445 4.351 30 40 EIEB C=C(C)COc1cccc(C(=O)NCCSc2ccc(C)cc2)c1 219777320 USLMKLLFTPSDCG-UHFFFAOYSA-N 341.476 4.472 30 40 EIEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(C)s3)S2)cc1 408952785 MTLIHSLQJBIFCN-XNTDXEJSSA-N 344.461 4.347 30 40 EIEB Cc1cc(/C=C2\SC(=Nc3ccccc3)N(C)C2=O)cc(C)c1O 409373515 PYDSPKYAUKXERX-LQRSTDMYSA-N 338.432 4.243 30 40 EIEB CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C)cc1 4626415 BUTBGYOWKKIGQB-VQIMIIECSA-N 343.467 4.496 30 40 EIEB O=C(/C=C/c1cccnc1)c1ccc(NC(=O)c2cccs2)cc1 4852244 QFTSAHLCZPFYGE-BJMVGYQFSA-N 334.400 4.292 30 40 EIEB N#Cc1ccc(NC(=O)COc2ccc3c(c2)[nH]c2ccccc23)cc1 5498207 FDJVFWCVENWMPY-UHFFFAOYSA-N 341.370 4.210 30 40 EIEB C=C(Cl)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1 8529006 RUWZLQWVXFSQEM-UHFFFAOYSA-N 346.818 4.313 30 40 EIEB C=CCOc1cccc(NC(=O)CCCOc2ccc(C)cc2)c1 14397927 JNWJOVMMERQSBS-UHFFFAOYSA-N 325.408 4.358 30 40 EIEB O=S(=O)(Nc1cccc(C#Cc2cccs2)c1)c1cccs1 23054811 OAWMRVBVEZVVLQ-UHFFFAOYSA-N 345.470 4.010 30 40 EIEB Cc1cc(C)nc([C@H](C#N)C(=O)[C@H]2C[C@@H]2c2ccc(C(C)C)cc2)n1 77940871 VONMVFLIILYWJU-CEXWTWQISA-N 333.435 4.197 30 40 EIEB C[C@@H](C#N)Oc1ccc([C@H]2NC(=O)c3sc4ccccc4c3N2)cc1 78765258 YMLLMWITBUCZIJ-BBATYDOGSA-N 349.415 4.046 30 40 EIEB CCOc1ccc(Cl)cc1/C=N\NC(=S)Nc1ccccc1 83292348 WQUFRMDKOZUPHO-WQRHYEAKSA-N 333.844 4.059 30 40 EIEB CC(=O)c1ccc(Oc2ccc(C(=O)N(C)[C@H](C)CC#N)cc2)cc1 89849342 YEDQWONEGMZXFM-CQSZACIVSA-N 336.391 4.056 30 40 EIEB Cn1nc(C(F)(F)F)c(/C=N/O)c1SCc1ccccc1Cl 100271495 HWIUCKJBBBFNGG-NGYBGAFCSA-N 349.765 4.193 30 40 EIEB CCC[C@](C)(OCC)C(=O)Nc1ccc(OCC(C)C)c(C#N)c1 225822262 VSFXLWRDNKIROU-IBGZPJMESA-N 332.444 4.127 30 40 EIEB C=CCc1cc(CNc2ccc(OC)cc2)cc(OCC)c1OC 409120422 VUHXECYMSNMFIE-UHFFFAOYSA-N 327.424 4.443 30 40 EIEB Cc1cc(C)c(C#N)c(SCC(=O)Nc2cccc(Cl)c2C)n1 303450 AYBHDNPHVNHUDZ-UHFFFAOYSA-N 345.855 4.263 30 40 EIEB Clc1ccc(CSc2nncn2/N=C/c2cccs2)cc1 1917947 RLRXGIQTVVMJLQ-CAOOACKPSA-N 334.857 4.168 30 40 EIEB COc1ccc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)NC2=O)cc1 12032525 RABJXHSNTXLFTO-BOPFTXTBSA-N 338.432 4.204 30 40 EIEB C/C(=N\Nc1cc(Cl)nc(-c2ccccc2)n1)c1ccc(O)cc1 57800760 AUFZMRZXINRDLR-WSDLNYQXSA-N 338.798 4.339 30 40 EIEB C=C(Cl)C[S@](=O)Cc1csc(COc2ccc(C)cc2)n1 84157262 NUQLYGSKHIJMQU-OAQYLSRUSA-N 341.885 4.032 30 40 EIEB C=CCOc1ccc(CNc2cc(Cl)ccc2-n2cncn2)cc1 84638177 RGZOSSZDRAHKEW-UHFFFAOYSA-N 340.814 4.098 30 40 EIEB Cc1cc(CCC/C(O)=N/S(=O)(=O)c2cccs2)c(C)s1 84692190 KCQOSYRSNVXRFO-UHFFFAOYSA-N 343.495 4.095 30 40 EIEB CCN1/C(=C\C(=O)c2cccc([N+](=O)[O-])c2)Sc2ccccc21 100202129 XIDJWQPDDKFDNA-GZTJUZNOSA-N 326.377 4.251 30 40 EIEB C[C@H](NC(=O)c1ccc(F)cc1C(F)(F)F)c1cccc(C#N)c1 195542194 INLUBLYHKVOUGL-JTQLQIEISA-N 336.288 4.207 30 40 EIEB N#CC1(c2ccc(NC(=O)c3cc(-c4ccccc4)on3)cc2)CC1 225898203 LJVILJWSGAOSQO-UHFFFAOYSA-N 329.359 4.149 30 40 EIEB Cc1cc(/C=N/Cc2ccc(C(=O)O)cc2)c(C)n1-c1ccccc1 408782383 HPPFGMYXWMVJDC-HYARGMPZSA-N 332.403 4.411 30 40 EIEB C=CCc1cc(/C=N\c2ccc([N+](=O)[O-])cc2)cc(OCC)c1O 408820143 UEUUVSGUFHAAAB-UNOMPAQXSA-N 326.352 4.178 30 40 EIEB Cc1cccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1 409174240 UENUVVKDBVOZPK-LICLKQGHSA-N 334.400 4.103 30 40 EIEB 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 1833 IMONTRJLAWHYGT-REGVOWLASA-N 340.463 4.063 30 40 EIEB Oc1ccc(/C=N/c2c(-c3ccc(O)cc3)nc3ccccn23)cc1 1797740 PXNGKEWZYIXTMK-FYJGNVAPSA-N 329.359 4.163 30 40 EIEB Cc1cc(C)c(OCC(=O)Nc2ccc(C#N)c(Cl)c2)c(C)c1 2645035 PMCGRINRZSCBLA-UHFFFAOYSA-N 328.799 4.154 30 40 EIEB CC(C)(C)c1ccc(C(=O)O/N=C(\N)c2ccc(Cl)cc2)cc1 12655329 ZOJVBQZTRQVMNP-UHFFFAOYSA-N 330.815 4.115 30 40 EIEB C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(CC#N)cc1 13709095 KAVSESLHWCCVGW-HNNXBMFYSA-N 330.387 4.312 30 40 EIEB O/N=C1/c2ccccc2-c2ccc(/N=C/c3ccc4c(c3)OCO4)cc21 18169862 LASWBYPNJDHOGA-VPEKAMMISA-N 342.354 4.373 30 40 EIEB O=C(CCc1cccs1)Nc1cccc(C#Cc2ccccn2)c1 31081407 PPHGZKXZJIBJIE-UHFFFAOYSA-N 332.428 4.114 30 40 EIEB O=C(O)C(=O)/C(=C/c1cccc(Cl)c1)c1ccc2ccccc2n1 32642031 DWKGOIIGYLCWPS-RVDMUPIBSA-N 337.762 4.083 30 40 EIEB Cc1ccc(OCc2ccc(-c3nc(C#N)c(N(C)C)o3)o2)cc1C 33027194 OWTXZDLULOGGEK-UHFFFAOYSA-N 337.379 4.068 30 40 EIEB CCCCCCCCCNC(=O)/C(=C\c1ccccc1)NC(C)=O 100030844 VDMPLBIRYRBRKJ-KNTRCKAVSA-N 330.472 4.030 30 40 EIEB CCCCOc1ccc(NC(=O)[C@](C)(CCCC)OC)cc1C#N 225800349 RJQMDEBOFIQJAZ-IBGZPJMESA-N 332.444 4.271 30 40 EIEB Oc1ccccc1/C=N/[C@H](c1ccccc1)c1ccc2c(c1)OCO2 378211 VCNCKAQNALJQDO-XWRADEMYSA-N 331.371 4.329 30 40 EIEB N#Cc1ccc(C(=O)Nc2cccc(/C=C/c3ccccn3)c2)cc1 6923530 JMVLRDSHYSYXMU-FMIVXFBMSA-N 325.371 4.376 30 40 EIEB C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCC1=CCOC1=O 253388455 WTKBZJAWPZXKJU-HRQSHJORSA-N 346.467 4.202 30 40 EIEB endogenous,in-man O=C(/C=C(\Nc1ccc(Cl)cc1)c1cccnc1)C(F)(F)F 408751313 DBAYODSXXLJWGD-JYRVWZFOSA-N 326.705 4.319 30 40 EIEB CCn1c(C)cc(/C=C2\SC(=Nc3ccccc3C)NC2=O)c1C 409071651 HTCCUORNSWKIFE-BOPFTXTBSA-N 339.464 4.325 30 40 EIEB N#Cc1c(-c2ccc(F)cc2)c2c([nH]c1=O)-c1ccccc1SC2 159724 BJVKUBOMYHLBHT-UHFFFAOYSA-N 334.375 4.325 30 40 EIEB C=CCn1c(-c2cccc([N+](=O)[O-])c2)nc(=S)c2c1CCCC2 202443 VDYJOHNWSHKKMY-UHFFFAOYSA-N 327.409 4.253 30 40 EIEB C/C(=N\Nc1ncnc2ccccc12)c1ccc(Br)cc1 4536789 YFMUHZJNFGBSQU-RGVLZGJSSA-N 341.212 4.228 30 40 EIEB C=CCOc1cccc(NC(=O)[C@@H](CC)Oc2cccc(C)c2)c1 8904967 KFMYEXBUCNNPMP-LJQANCHMSA-N 325.408 4.356 30 40 EIEB C=CCSc1ccccc1C(=O)Nc1ccccc1C(=O)OCC 219797441 QMHYYFPMADUPGY-UHFFFAOYSA-N 341.432 4.394 30 40 EIEB CCCCOc1ccc(NC(=O)C2(OC)CCCCCC2)c(C#N)c1 225806664 ADDYVWSSOUWGIF-UHFFFAOYSA-N 344.455 4.415 30 40 EIEB CC1=Nc2ccccc2/C1=N\NC1=C(C)[C@@H](C)[C@@H](c2ccccc2)C1=O 1554504439 QNKCKDNZQDLCAM-YHHDJGFBSA-N 343.430 4.363 30 40 EIEB COc1ccc(/C=N/Nc2cc(Cl)nc(-c3ccccc3)n2)cc1 4713148 XCDUEYVJQTVSFA-UDWIEESQSA-N 338.798 4.252 30 40 EIEB CC[C@H](C)NC(=O)CSc1nc2ccc(C(C)C)cc2cc1C#N 4848983 RRPKYUWOIVSYKN-ZDUSSCGKSA-N 341.480 4.237 30 40 EIEB N#Cc1ccc(OCc2ccc(C(=O)Nc3ccccc3)cc2)cc1 5111662 JJLFNBZXTHASRG-UHFFFAOYSA-N 328.371 4.390 30 40 EIEB CSc1ccsc1C(=O)N[C@@](C)(C#N)CCc1ccccc1 89895682 AKEKLJWRPZEPCT-QGZVFWFLSA-N 330.478 4.115 30 40 EIEB COc1cc(C)c(/C=N\c2ccc(Cl)c(C(=O)O)c2)cc1OC 408548049 CJNNLGMTYBCQGY-OCKHKDLRSA-N 333.771 4.114 30 40 EIEB CCN(CC)c1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1 409096625 KNGPIIBGFKSDRA-OQKWZONESA-N 337.467 4.120 30 40 EIEB COc1cccc(/C=N/c2ccccc2SC)c1O[C@@H](C)C(=O)O 409238910 OIOUHDVHMQIGKA-MKFNJMOCSA-N 345.420 4.020 30 40 EIEB CC(=O)C1=NN(c2ccccc2)[C@@H](C#CC(C)(C)C)N1c1ccccc1 3672758 SRDTZRAXBPUPEP-FQEVSTJZSA-N 345.446 4.291 30 40 EIEB CCc1ccc(Cl)c(CC)c1NC(=O)COc1ccc(C#N)cc1 6941877 ZETGMRCYUMNYJK-UHFFFAOYSA-N 342.826 4.354 30 40 EIEB Cc1ccc(C)c2sc(NC(=O)c3ccc(C#N)cc3F)nc12 9141252 OZSOXSJMEGJJLF-UHFFFAOYSA-N 325.368 4.176 30 40 EIEB CC(C)(C)[C@@H]1CC/C(=N/OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C#N)C1 11916331 UMNUGGQOIYNLFJ-DFNBJUKJSA-N 343.383 4.094 30 40 EIEB C=CCOc1cccc(NC(=O)[C@H](CC)Oc2cccc(OC)c2)c1 20486819 IZYZKEJVVHXCNP-IBGZPJMESA-N 341.407 4.056 30 40 EIEB N#Cc1c(F)cccc1Sc1nnc(C2CC2)n1-c1ccccc1 60355796 HTZADNOVJGLYOC-UHFFFAOYSA-N 336.395 4.307 30 40 EIEB COc1cccc2cc(C(=NO)c3cc4cccc(OC)c4o3)oc12 68602742 PLCBAQZNTZVVSB-UHFFFAOYSA-N 337.331 4.423 30 40 EIEB C=C(C)COc1cccc(C(=O)N[C@H](C)COc2ccccc2C)c1 219791622 OQQBQOMGAQRUGI-QGZVFWFLSA-N 339.435 4.147 30 40 EIEB CCCCC[C@](C)(OCC)C(=O)Nc1ccc(OCC)cc1C#N 225827521 QZCXHTRMPRBIAO-IBGZPJMESA-N 332.444 4.271 30 40 EIEB CCOC(=O)c1cccc(/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)c1 409094644 FGJHPTONAHIZIN-ZDLGFXPLSA-N 332.743 4.176 30 40 EIEB Cc1c(C#N)c(NC(=O)Cc2cccs2)n(Cc2ccccc2)c1C 5921668 BLTSSJLCPVBPFJ-UHFFFAOYSA-N 349.459 4.268 30 40 EIEB CC1=NN(c2nc3ccccc3[nH]2)C(=O)[C@@H]1/C(C)=N/c1ccc(C)cc1 18254571 HYRHEONZSLCXJZ-KOMLCTQHSA-N 345.406 4.003 30 40 EIEB O=[N+]([O-])c1cc(/C=N\c2ccc(Cl)cn2)c(O)c2ccccc12 34210264 AADMFEGMSUFSSY-LSCVHKIXSA-N 327.727 4.253 30 40 EIEB CCO[C@]1(C(C)C)CC[C@H](C)/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O 104135269 JNYYOYSESKNAOV-JVLAZRQJSA-N 331.412 4.409 30 40 EIEB C=CC[C@@H](CC)NC(=O)Nc1cccc(NC(=O)c2ccoc2)c1 390835552 QMUHGLWEPLFFIL-CQSZACIVSA-N 327.384 4.008 30 40 EIEB CC(C)(C)c1ccc(C(=O)O/N=C(\N)Cc2ccc(Cl)cc2)cc1 4535922 XWDWWYWNSNLOIA-UHFFFAOYSA-N 344.842 4.309 30 40 EIEB O=C1N/C(=N/c2ccc(F)c(Cl)c2)S/C1=C\c1ccccc1 5376276 QVMJXASHPWVTDF-ZSOIEALJSA-N 332.787 4.371 30 40 EIEB Cc1cccc(Nc2nnc(Sc3ccc(C#N)cn3)s2)c1 12537465 JGCCFKCRRNHWHX-UHFFFAOYSA-N 325.422 4.008 30 40 EIEB CCc1ccc(C(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)cc1 16955902 VIXBIDYMEMDEAB-UHFFFAOYSA-N 345.466 4.143 30 40 EIEB C=CCSc1ccccc1NC(=O)c1ccc(NC(C)=O)cc1 25733966 WMANXXIERJMQRP-UHFFFAOYSA-N 326.421 4.175 30 40 EIEB Cc1ccc(OC2CCN(c3snc(Cl)c3C#N)CC2)cc1C 52426602 FSMHIYYRECOFAI-UHFFFAOYSA-N 347.871 4.333 30 40 EIEB CCCN(C)C(=O)Nc1ccccc1COc1ccc(CC#N)cc1 58428421 INXQOZJTHOIFRP-UHFFFAOYSA-N 337.423 4.205 30 40 EIEB C[C@@H](C#N)CSc1ccccc1NC(=O)COC1CCCCC1 69737500 PGRZGRFUNHNPKD-AWEZNQCLSA-N 332.469 4.226 30 40 EIEB Cc1sc(-c2ccco2)nc1C(=O)N(CC#N)c1cccc(F)c1 69774537 OGWWMWCICDZTBG-UHFFFAOYSA-N 341.367 4.021 30 40 EIEB Cc1ccc(S(=O)(=O)/N=C(\O)CCc2cc(Cl)cs2)s1 96413643 HJVIWYIIANSLCT-UHFFFAOYSA-N 349.886 4.049 30 40 EIEB Clc1ccc(SCC/N=C2/SC[C@@H]3CCCCN23)cc1 105310274 YKXSPIBONZEGRT-SXXBIRCQSA-N 326.918 4.389 30 40 EIEB C=CCN(c1cc(Cl)ccc1C)S(=O)(=O)c1cccs1 225131184 XYOFCEBTVZLSKW-UHFFFAOYSA-N 327.858 4.091 30 40 EIEB CCCCCCCCCCCN1C(=O)c2ccccc2S1(=O)=O 1677259 UDOGPIOKUYPECW-UHFFFAOYSA-N 337.485 4.362 30 40 EIEB CCCCCCCn1nnc2sc(-c3ccccc3)cc2c1=O 1785057 XHIRASNMGYRHDA-UHFFFAOYSA-N 327.453 4.490 30 40 EIEB COc1ccc(-c2nnc(SCC#N)n2[C@H]2CCCC[C@@H]2C)cc1 2627495 YIPJRWVOQPIIRT-BBRMVZONSA-N 342.468 4.321 30 40 EIEB COc1cccc(-c2cc(N/C(=N/Cc3ccco3)SC)n[nH]2)c1 4943049 AOHRNYWBBACYMF-UHFFFAOYSA-N 342.424 4.009 30 40 EIEB C/C(=N\N=C(\C(=O)c1ccccc1)c1ccccc1)c1cccc(N)c1 6368511 ZTCZSJMNEFWUCV-ADGWQJBRSA-N 341.414 4.365 30 40 EIEB O=C1C(Cl)=C(NCCc2ccc(Cl)cc2)C(=O)c2ccccc21 100933610 WYBKLJQJZOUJMC-UHFFFAOYSA-N 346.213 4.002 30 40 EIEB C=CCOC(=O)c1ccc(OCc2ccc(F)cc2)c(OCC)c1 216821240 OOPIZBAZTUTUSR-UHFFFAOYSA-N 330.355 4.146 30 40 EIEB C#CCOC(=O)/C=C/c1ccc(-c2ccc(Br)cc2C)o1 226256519 PERGYIZXEMZDNM-RMKNXTFCSA-N 345.192 4.207 30 40 EIEB CC(C)c1ccc([C@@H]2CC(=O)C3=CN[C@@H]4CCCC[C@@H]4N=C3C2)cc1 227106142 WGTNDBJFAOBDBF-SXLOBPIMSA-N 336.479 4.496 30 40 EIEB COc1ccc(Cl)cc1/C=N/Nc1ccc(C(F)(F)F)cn1 409097873 MUTIEJPXPKYZFT-IFRROFPPSA-N 329.709 4.208 30 40 EIEB COc1ccnc(Nc2ccc(OCc3ccccc3)cc2)c1C#N 1387796 PPTLRLKMTBVJOG-UHFFFAOYSA-N 331.375 4.284 30 40 EIEB N#Cc1c(Cl)nc(-c2ccccn2)nc1-c1ccc(Cl)cc1 3029435 HBCWITFFAVAYSB-UHFFFAOYSA-N 327.174 4.384 30 40 EIEB N#Cc1ccccc1Sc1ccccc1C(=O)Nc1cccnc1 3073338 RCDGOBNGOYJZAA-UHFFFAOYSA-N 331.400 4.357 30 40 EIEB COc1ccc(C(=O)/C=C/c2cccc(Br)c2)c(OC)c1 4363525 NNKGCASISVFTMA-RMKNXTFCSA-N 347.208 4.362 30 40 EIEB COc1ccccc1/C=C/c1nc(C#N)c(NCCc2ccccc2)o1 8495874 XWSPRUZXJDSWRS-VAWYXSNFSA-N 345.402 4.380 30 40 EIEB C[C@H](Oc1ccc(/C=N/c2ccc(Br)cc2)cc1)C(=O)O 59678306 QCVAZQOOVCKTQC-HPAYWCODSA-N 348.196 4.052 30 40 EIEB C=CCN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(F)cc1 224913665 LYOZFIIQRJFJSW-UHFFFAOYSA-N 339.819 4.169 30 40 EIEB COC(=O)c1ccc(/N=C/c2cccc(OC)c2OC(C)C)cc1 409015470 RFUSDOPFRAFTCL-UDWIEESQSA-N 327.380 4.020 30 40 EIEB Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 894734 OGZJIMTUUYDDKH-UHFFFAOYSA-N 340.448 4.215 30 40 EIEB N#CCc1nc(-c2ccccc2)c(NC(=O)c2cccs2)s1 4387688 HKWXQVLMYUCRJI-UHFFFAOYSA-N 325.418 4.190 30 40 EIEB COc1cc(/C=C/C(=O)c2ccccc2C)cc(Br)c1O 5156271 LGCBMIZTJBTFGN-BQYQJAHWSA-N 347.208 4.368 30 40 EIEB CSc1nnc(-c2ccccc2)n1/N=C/c1c(F)cccc1Cl 5515350 UDPGFAVFXSGNDQ-VXLYETTFSA-N 346.818 4.342 30 40 EIEB CC(=C/c1ccco1)/C=N/n1c(S)nnc1-c1ccc(Cl)cc1 5816513 KZFXDCIAPZVLPN-GWNMMOMOSA-N 344.827 4.418 30 40 EIEB CCCCC[C@H](O)/C=C\[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O 13521575 MYHXHCUNDDAEOZ-QSKZXMGCSA-N 334.456 4.056 30 40 EIEB Cc1ccc(/N=C2\NC(=O)/C(=C\c3c[nH]c4ccccc34)S2)cc1 34221726 YEXOYCIZRUADOZ-LICLKQGHSA-N 333.416 4.368 30 40 EIEB C[C@H]1CC(=O)C(C(C2=C(O)C[C@@H](C)CC2=O)c2ccccc2)=C(O)C1 100247195 MPEXTZXBEWWPTF-CHWSQXEVSA-N 340.419 4.392 30 40 EIEB CCCCCN1C(=O)/C(=N\Nc2ccc(F)cc2)c2ccccc21 103035000 MLQUYWKZBCIAGJ-PYCFMQQDSA-N 325.387 4.179 30 40 EIEB CCOC1(C(=O)Nc2ccc(O[C@H](C)CC)cc2C#N)CCCC1 225829167 ZYLXMPCVSDTNSF-CQSZACIVSA-N 330.428 4.023 30 40 EIEB COc1ccc2ccccc2c1/C=N\OCc1cccc([N+](=O)[O-])c1 408593047 OLWUJYKUHNEOMW-NDENLUEZSA-N 336.347 4.307 30 40 EIEB N#Cc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1 190414 BAIUQBKUPPIXFW-UHFFFAOYSA-N 338.370 4.354 30 40 EIEB N#Cc1cccc(NC(=O)COc2ccc(-c3ccccc3)cc2)c1 516361 SUOOZIYSBYCNNK-UHFFFAOYSA-N 328.371 4.243 30 40 EIEB CC1=C(c2cccc([N+](=O)[O-])c2)[C@H](c2cccc([N+](=O)[O-])c2)CC1=O 3110338 OUUITPBWLBBJPZ-INIZCTEOSA-N 338.319 4.033 30 40 EIEB Cc1csc([C@H](C#N)C(=O)COc2ccc(Cl)cc2Cl)n1 3212226 VFBOWENZDWIXBO-SNVBAGLBSA-N 341.219 4.014 30 40 EIEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(Cl)s1 4544193 KPPNOLPVPWSNKZ-YRNVUSSQSA-N 338.816 4.432 30 40 EIEB C#CCOc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1OCC 5128835 BFGQSNAADPQQAU-WUXMJOGZSA-N 336.387 4.002 30 40 EIEB C=CCn1c([C@H]2CC(=O)N(c3ccccc3CC)C2)nc2ccccc21 7343658 UYPCVAFLZVHMFW-KRWDZBQOSA-N 345.446 4.305 30 40 EIEB Cc1ccc(C(=O)CSc2nc(-c3ccco3)ccc2C#N)cc1 12250994 VAUFJYCZUKZMSP-UHFFFAOYSA-N 334.400 4.497 30 40 EIEB COCCn1c(C)cc(/C=N/Nc2cc(C)c3ccccc3n2)c1C 20885135 OPRNMCNPGLFEHS-FYJGNVAPSA-N 336.439 4.054 30 40 EIEB Cc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCCCC3)C2=O)cc1 22625610 LXAWTSYLTKULGA-MOSHPQCFSA-N 349.430 4.303 30 40 EIEB biogenic C=CCn1c(C)cc(C(=O)CSc2ncnc3ccsc23)c1C 26955318 KTGIKKLYFYVFAR-UHFFFAOYSA-N 343.477 4.271 30 40 EIEB COc1ccc(NC(=O)c2cccc(C#N)c2)cc1OC1CCCC1 32787604 JDWRRAWCFGUDDA-UHFFFAOYSA-N 336.391 4.141 30 40 EIEB C[C@H](Oc1ccc(/C=N/c2cccc(Br)c2)cc1)C(=O)O 39557343 WATURTGCCMDDEW-HPAYWCODSA-N 348.196 4.052 30 40 EIEB O=C(/C(=C/Nc1ccccc1)C(=O)C(F)(F)F)c1cccs1 100862352 VFUWSFOADKRVGX-LUAWRHEFSA-N 325.311 4.058 30 40 EIEB CSc1ccc(/C=C/C(=O)/C=C(\O)c2ccc([N+](=O)[O-])cc2)cc1 101002685 UCJHEFCYWYSGRO-ZAKHIRNJSA-N 341.388 4.498 30 40 EIEB COCc1cc(C)nc(SCC(=O)c2ccc(Cl)cc2)c1C#N 48841 LKMMOJAWSODQQH-UHFFFAOYSA-N 346.839 4.037 30 40 EIEB Cc1ccc(-c2nc3ccccc3c(=O)n2/N=C/c2ccccc2)cc1 1572527 VMIKLEQPNOZMNJ-HZHRSRAPSA-N 339.398 4.254 30 40 EIEB C#CCOc1ccc(Br)cc1CNc1ccccc1C 41641197 JQFDOONHWMDYHD-UHFFFAOYSA-N 330.225 4.382 30 40 EIEB CC[C@H](C)Oc1ccc(NC(=O)[C@@]2(OC)CCC[C@@H](C)C2)c(C#N)c1 225809384 MIUFAVZJJZQFCK-QEEYODRMSA-N 344.455 4.269 30 40 EIEB C=CC[C@H](CC)NC(=O)Nc1cccc(NC(=O)c2ccoc2)c1 390835551 QMUHGLWEPLFFIL-AWEZNQCLSA-N 327.384 4.008 30 40 EIEB C#CCOc1ccc2ccccc2c1/C=N/OCc1ccccc1C#N 408593544 BEIVVYLGJWKZHN-BUVRLJJBSA-N 340.382 4.274 30 40 EIEB C/N=C1/S/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1C 408929600 LKTBBQRTYYUSGK-QNVRJZFTSA-N 332.812 4.132 30 40 EIEB Cc1ccc(C[C@@H]2CCCN(c3snc(Cl)c3C#N)C2)cc1 65230638 VXQPRXCYJNEGOP-AWEZNQCLSA-N 331.872 4.436 30 40 EIEB CC(C)n1nccc1C(=O)N(CC1CC1)c1cc(Cl)ccc1C#N 95427922 CVGCUTURRQHGHW-UHFFFAOYSA-N 342.830 4.046 30 40 EIEB CC(=O)c1cccc(/N=C/c2ccc(OC(=O)c3ccccn3)cc2)c1 100816329 PHVOVZCEUYIDPD-OEAKJJBVSA-N 344.370 4.254 30 40 EIEB O=C(/N=C1\C(Cl)=C(Cl)C(=O)c2ccccc21)c1ccccc1 100837319 HABYMUVRSBYYDJ-HKWRFOASSA-N 330.170 4.202 30 40 EIEB C#CCOC(=O)c1ccc2[nH]c(-c3ccc4ccccc4c3)nc2c1 216728307 ZLXNBVOAQCKBNG-UHFFFAOYSA-N 326.355 4.173 30 40 EIEB C=CCOc1ccc(NC(=S)NCc2ccc(OCC)cc2)cc1 225431930 BCMMKOOWUMVTJY-UHFFFAOYSA-N 342.464 4.137 30 40 EIEB C=CCN1C(=O)/C(=C/c2ccccc2C(F)(F)F)SC1=S 1156311 GKGQNQBDSWJCDI-FLIBITNWSA-N 329.368 4.093 30 40 EIEB N#Cc1ccccc1CSc1nnc2c(Cl)cc(Cl)cn12 6607597 QJXRTHOFYJHZTA-UHFFFAOYSA-N 335.219 4.200 30 40 EIEB C=CCSc1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)s1 6705027 DKBNKBBQUFNLGW-UHFFFAOYSA-N 333.482 4.366 30 40 EIEB COc1ccc(/C=C\C(=O)c2ccc(C)s2)cc1Cn1cccn1 6788923 UVSCYCDCYSBWFS-ALCCZGGFSA-N 338.432 4.206 30 40 EIEB C=CCOc1ccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1 22527664 SLMGCMXWCZHXJZ-ZDUSSCGKSA-N 331.799 4.311 30 40 EIEB COc1ccc(/C=C/C(=O)c2sc(C(C)(C)C)nc2C)cc1O 48276142 FWNCHNJWBGEOSV-SOFGYWHQSA-N 331.437 4.359 30 40 EIEB CC(C)=CCC[C@](C)(O)C#CCN1CCCC[C@@H]1c1cccnc1 55231624 AFMPMXZCZYIPAS-RTWAWAEBSA-N 326.484 4.109 30 40 EIEB biogenic C=CCN1C(=O)/C(=C\c2ccc(OCC(C)C)cc2)SC1=S 59272319 CLSIBQRCMQIYGM-XNTDXEJSSA-N 333.478 4.109 30 40 EIEB CC(C)c1noc([C@H](C)Nc2cccc(Oc3ccc(C#N)cn3)c2)n1 78869919 FSOKTIBPNJRMPR-ZDUSSCGKSA-N 349.394 4.425 30 40 EIEB N#CC1(c2nc(-c3ccc(Oc4ccc(F)cc4)nc3)no2)CCC1 84419211 AWLCIGKTOPQFON-UHFFFAOYSA-N 336.326 4.008 30 40 EIEB CCCCCCC[C@H](C)NCCOC(=O)c1ccc([N+](=O)[O-])cc1 104101778 DVIQWKPUKLPEKC-HNNXBMFYSA-N 336.432 4.090 30 40 EIEB O/N=C\c1cc(Cl)c(OCc2ccccc2)c(Br)c1 216910606 GNUAIAHVNWXQRB-IUXPMGMMSA-N 340.604 4.490 30 40 EIEB CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(B1OC(C)(C)C(C)(C)O1)C2 223968962 MDFZHVZUKIURNQ-KBPBESRZSA-N 337.269 4.011 30 40 EIEB CCCC(=NOCC)C1=C(O)C[C@H]([C@@H]2CCCSC2)CC1=O 299888353 GGWHBJGBERXSLL-OLZOCXBDSA-N 325.474 4.113 30 40 EIEB CCCCCCCCCCSC1=CC(=O)C(OC)=C(OC)C1=O 1557258 HTYURZAEMSAOHP-UHFFFAOYSA-N 340.485 4.400 30 40 EIEB C=C(C)COc1cc(OCC(=C)C)c2c3c(c(=O)oc2c1)CCC3 1806909 GECQKIZQZOPCHX-UHFFFAOYSA-N 326.392 4.192 30 40 EIEB biogenic CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CC#N 3394800 MXXZEEFSVMBNMK-UHFFFAOYSA-N 348.811 4.097 30 40 EIEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccccc1 4741856 CIPUOOUFFCFUAQ-IBGZPJMESA-N 345.402 4.054 30 40 EIEB Brc1ccccc1/C=N/Nc1ccc2ccccc2n1 4868669 IMZWHRDXHICNSJ-WOJGMQOQSA-N 326.197 4.443 30 40 EIEB C/C(=N\Nc1nc(C)cc(C)n1)c1ccc(N2CCCCCC2)cc1 7890958 HGACGONLPMINAZ-HAVVHWLPSA-N 337.471 4.310 30 40 EIEB Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3cc4c(cc32)OCO4)cc1 18196846 YKAAJGMUEJTVHR-FQEVSTJZSA-N 333.387 4.288 30 40 EIEB C=CCc1ccccc1OCc1ccc(C(=O)NC2CCCC2)o1 28229559 HHNPMKZCHNKLOQ-UHFFFAOYSA-N 325.408 4.260 30 40 EIEB CSc1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1C#N 215882357 LQYVBJUEXVCERE-UHFFFAOYSA-N 334.326 4.009 30 40 EIEB C=CCSc1ccccc1C(=O)Nc1ccc(C(=O)OC)cc1 219798103 VLGJQQXSJMFMAR-UHFFFAOYSA-N 327.405 4.004 30 40 EIEB N#Cc1nc(COc2ccc(F)cc2)oc1NCc1ccc(F)cc1 4268497 IGDJKKGEPGIQDS-UHFFFAOYSA-N 341.317 4.016 30 40 EIEB CCCCC[C@@H]1O[C@H]1C[C@H]1O[C@H]1CCCCCCCC(=O)OC 4404035 QZAJJEFYEVWODE-XLAORIBOSA-N 326.477 4.395 30 40 EIEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccs2)cc1 4987368 GXVNNANKMAUPMG-LSDHHAIUSA-N 337.444 4.061 30 40 EIEB C=C(C)COc1cccc(NC(=O)COc2ccc(Cl)cc2)c1 9823824 HERRMRZFODQNDZ-UHFFFAOYSA-N 331.799 4.312 30 40 EIEB O/N=C/c1ccc(OCc2cccc(Cl)c2)c(Br)c1 11798510 QUELXVDSHTXVBV-CAOOACKPSA-N 340.604 4.490 30 40 EIEB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@@H]3CC[C@@]21C 12660412 POZRVZJJTULAOH-DHNHVGITSA-N 337.463 4.221 30 40 EIEB biogenic,in-vitro CSc1cccc(NC(=O)CSCc2ccc(C#N)cc2)c1 14014673 XQUJCIQJMAGKJW-UHFFFAOYSA-N 328.462 4.152 30 40 EIEB C=CCn1c(C)nnc1SCC(=O)c1ccc(Cl)cc1Cl 32579356 NPAQOLWJAQDYQF-UHFFFAOYSA-N 342.251 4.054 30 40 EIEB C[C@@H]1C[C@@H](C)CN(C/C(O)=N/c2nc(-c3ccccc3)cs2)C1 50099987 PVBRXBJSIFSUIZ-ZIAGYGMSSA-N 329.469 4.376 30 40 EIEB CC1(C)OB(c2ccc(Oc3ccccc3)cc2Cl)OC1(C)C 203912907 DXYWKYPJDURYSM-UHFFFAOYSA-N 330.620 4.432 30 40 EIEB in-vitro C=CCOc1ccccc1/C=C1/SC(N2CCCCCC2)=NC1=O 2292343 FWMGFUVLBHFNJA-SAPNQHFASA-N 342.464 4.098 30 40 EIEB N#Cc1ccc(Oc2ccc3nnc(-c4ccccc4Cl)n3n2)cc1 9303840 FXGJAMYLBXCUPR-UHFFFAOYSA-N 347.765 4.109 30 40 EIEB Cc1c2c(n3c(nc4ccccc43)c1C#N)N(C1CCCCC1)CC2 9489428 AUGTXJREFUZFOJ-UHFFFAOYSA-N 330.435 4.363 30 40 EIEB Clc1ccc(CN/N=C/c2ccc(Br)s2)cc1 10118983 ZENFHWOBIVKKDR-LZYBPNLTSA-N 329.650 4.288 30 40 EIEB C#CCOc1c(Cl)cc(CN[C@@H](C)c2cccs2)cc1OC 22778670 STYAMFZGECTTFA-LBPRGKRZSA-N 335.856 4.273 30 40 EIEB CCCCOc1ccc(NC(=O)[C@](C)(CC(C)C)OC)c(C#N)c1 225793769 DSJNUOYMVHWUSP-IBGZPJMESA-N 332.444 4.127 30 40 EIEB COc1cc(N2CCOCC2)ccc1/C=N/c1cccc2ccccc12 409220897 HMJMMUWQOGZMGL-XQNSMLJCSA-N 346.430 4.436 30 40 EIEB COC(=O)c1ccc(/C=N/c2ccc(Cc3ccncc3)cc2)cc1 47088 IBGSERVEUOPALS-HZHRSRAPSA-N 330.387 4.210 30 40 EIEB N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCc2ccccc2C1 543423 OOSPXOKMBONLFV-UHFFFAOYSA-N 335.794 4.429 30 40 EIEB N#Cc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCCC2)cc1 3457368 ZHKRCNXXGAFCGX-UHFFFAOYSA-N 325.799 4.064 30 40 EIEB CC(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 4031741 MDYBHGUOWUIVKZ-UHFFFAOYSA-N 347.399 4.137 30 40 EIEB C#CCOc1ccc(Br)cc1/C=N/c1ccc(OC)cc1 8116457 SBFNXBCQEUBBPK-XDHOZWIPSA-N 344.208 4.220 30 40 EIEB N#Cc1c(NC(=O)CNc2cccc(F)c2)sc2c1CCCCC2 12746892 GIYVIOCFHGLMGH-UHFFFAOYSA-N 343.427 4.078 30 40 EIEB O=C1CCCC2=C1[C@H](c1ccc(F)cc1)[C@H]1C(=O)c3ccccc3C1=N2 19375100 CMYNHMJHHPXPAW-AZUAARDMSA-N 345.373 4.232 30 40 EIEB N#Cc1c(F)cccc1N[C@H]1CCCc2c1cnn2Cc1ccccc1 25578317 IYDLJNOSIMGNOP-FQEVSTJZSA-N 346.409 4.432 30 40 EIEB C/N=C(/O)c1cccc(N/C(O)=N/[C@H](C)c2ccccc2SC)c1 330032270 KNUZUBHZRCDUPA-GFCCVEGCSA-N 343.452 4.430 30 40 EIEB C=CCn1c([C@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 533194 QUDRLRMKBXQZIE-INIZCTEOSA-N 331.419 4.051 30 40 EIEB C=C(C)C[C@H](c1ccco1)N(C(=O)N(C)C)c1ccc(OC)cc1 6719862 RFWIKKHRCFPCRH-QGZVFWFLSA-N 328.412 4.484 30 40 EIEB O=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1c[nH]c2ccccc12 13647007 ZTBMWEIGZAEHGC-SXGWCWSVSA-N 337.379 4.199 30 40 EIEB O=[N+]([O-])c1cccc(/C=N/c2ccc(N3CCCCC3)cc2)c1O 16384157 IKUQPEJOXFJBLK-CPNJWEJPSA-N 325.368 4.041 30 40 EIEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cccc(F)c1 33758380 XHQSUTFFIJZNPK-OEAKJJBVSA-N 343.361 4.085 30 40 EIEB C#C[C@@]1(O)[C@H]2CCC[C@]23[C@H]1[C@@H](c1ccccc1)N(C)[C@H]3c1ccccc1 36644204 XRCHLKKSTVBVGS-PAXOCGFSSA-N 343.470 4.195 30 40 EIEB CCN1C(=O)/C(=C\c2ccc(O)cc2)S/C1=N/c1ccc(F)cc1 101772204 DCGDZWPWJNEZFD-YYUDZJCFSA-N 342.395 4.155 30 40 EIEB C=CCSc1ccccc1C(=O)N[C@H](C)c1ccccc1OC 224385960 FUFSVUKSGNTUBY-CQSZACIVSA-N 327.449 4.464 30 40 EIEB CCCCOc1ccc(NC(=O)C(Cl)(Cl)Cl)c(C#N)c1 225784162 VRHRUQDUKCZLOS-UHFFFAOYSA-N 335.618 4.046 30 40 EIEB CCOC1(C(=O)Nc2ccc(O[C@@H](C)CC)cc2C#N)CCCC1 225829147 ZYLXMPCVSDTNSF-AWEZNQCLSA-N 330.428 4.023 30 40 EIEB N#Cc1c(C2CCCC2)nn(Cc2ccc(Cl)c(Cl)c2)c1N 225846640 XISWIJINCPTTDW-UHFFFAOYSA-N 335.238 4.350 30 40 EIEB O=C(O)/C(Cl)=C(/Cl)C=NNc1cc(Cl)cc(Cl)c1 255004094 NQHDYNUNPHEATI-RKVSIZTKSA-N 327.982 4.165 30 40 EIEB FC(F)(F)c1ccc(N/N=C\c2ccc(N3CCCC3)cc2)nc1 408961016 PUARQYGREWNISM-JJFYIABZSA-N 334.345 4.147 30 40 EIEB C=CCn1c(C)c(/C=N/Nc2nc3ccccc3[nH]2)c2ccccc21 409180655 YXQKWBOEYPRGLH-FYJGNVAPSA-N 329.407 4.458 30 40 EIEB N#Cc1ccc(Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 240484 COAHRMZELKULHM-UHFFFAOYSA-N 340.338 4.151 30 40 EIEB Cc1cs/c(=N/N=C/c2ccccc2Cl)n1-c1ccccc1 352508 KRFZAGJOWNNLTH-HPCQEULDSA-N 327.840 4.435 30 40 EIEB CCC(C(=O)Nc1ccc(F)cc1F)(C(F)(F)F)C(F)(F)F 3672016 ACAHWZHNPVLOSA-UHFFFAOYSA-N 335.194 4.424 30 40 EIEB Cn1c([C@@H](C#N)C(=O)CC23CC4CC(CC(C4)C2)C3)nc2ccccc21 4864030 TXCZADVKOYESIE-ATFGOMPUSA-N 347.462 4.356 30 40 EIEB CCOCC[C@]12CCCC[C@@H]1C/C(=N/OC(C)=O)c1ccccc12 5742918 SZAAAXMMUOVZOB-SWKFUYSRSA-N 329.440 4.212 30 40 EIEB Cc1cc(N2CCCC2)c(F)cc1/C=N/c1cccc(C(=O)O)c1C 6266071 KNLZNGJUZFCEDH-WSDLNYQXSA-N 340.398 4.492 30 40 EIEB N#Cc1ccccc1-c1ccccc1C(=O)NCc1ccccc1F 7279354 YDRYJQNHWXCVGJ-UHFFFAOYSA-N 330.362 4.294 30 40 EIEB COc1cc(C#N)cc(Cl)c1OCc1cc(-c2ccco2)on1 8769145 JOFCHFQYRTWQJW-UHFFFAOYSA-N 330.727 4.047 30 40 EIEB Cc1ccc(S(=O)(=O)C(N=C(Cl)Cl)=C(Cl)Cl)cc1 19958542 RNMCYRNMWLYNJW-UHFFFAOYSA-N 347.050 4.207 30 40 EIEB NC(=O)COc1ccc(/C=N/c2ccc3c(c2)oc2ccccc23)cc1 100422169 NGRXKHQMDLRAGA-FSJBWODESA-N 344.370 4.201 30 40 EIEB C=CCN(Cc1cccs1)C(=O)[C@H]1CCC(=O)c2ccccc21 252481475 CMUYYRBKLCIBHG-KRWDZBQOSA-N 325.433 4.023 30 40 EIEB O=C(OC1(C#CCN2CCCCC2)CCCCC1)c1ccccc1 123383 IDXAAFHFSHXQDR-UHFFFAOYSA-N 325.452 4.036 30 40 EIEB Cc1c(OC(=O)c2ccco2)ccc2c1O/C(=C\c1ccco1)C2=O 5389864 UDXFJAFLVDWVHO-YBEGLDIGSA-N 336.299 4.016 30 40 EIEB Cc1ccc(/N=C2/C(=O)Nc3ccc(Br)cc32)c(C)c1 5531174 RCWGSYIGWGBQEV-UHFFFAOYSA-N 329.197 4.139 30 40 EIEB COc1ccccc1/C=C1\C(=O)ON=C1c1cccc2ccccc12 5746409 BMVVDRCGOXCLTD-AQTBWJFISA-N 329.355 4.193 30 40 EIEB Cc1ccc(-n2c(S[C@@H](C)C#N)nnc2-c2ccccc2F)cc1 6865502 GZVKXBIFTRRXDW-ZDUSSCGKSA-N 338.411 4.386 30 40 EIEB C=CCSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1C 7236033 UWQKFUXJCZLWBS-UHFFFAOYSA-N 332.425 4.079 30 40 EIEB O=C(/C=C/c1ccccc1Cl)c1cccc(N2CCCC2=O)c1 7350081 UBPYNKCHLZYZQS-ZHACJKMWSA-N 325.795 4.363 30 40 EIEB CCOc1cc(/C=N/Nc2ncc(Cl)cc2Cl)ccc1OC 8342031 HEHBZAAORNMOAB-UFWORHAWSA-N 340.210 4.242 30 40 EIEB C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@]2(O)C#CCl 104380629 RGENIWJSHAAOMP-CXQPBAHBSA-N 330.855 4.179 30 40 EIEB C=CCOc1ccc(-c2c(-c3ccccc3)c[nH]c(=N)c2C#N)cc1 408982789 ZDORMNAXHAHHSS-UHFFFAOYSA-N 327.387 4.265 30 40 EIEB CSc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1 409040661 TYEZWFHZHNXZCX-SWNXQHNESA-N 334.260 4.122 30 40 EIEB O=[N+]([O-])c1ccc(COc2c(Cl)cc(/C=N/O)cc2Cl)cc1 409050144 ZJTUADDQCUEDCC-REZTVBANSA-N 341.150 4.289 30 40 EIEB C=CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccccc3)c2C)C1=O 409100012 PEGRZQKZWKETLO-ATVHPVEESA-N 338.432 4.316 30 40 EIEB CCn1nccc1/C=C1\CCCc2cc(Br)ccc2C1=O 585082980 HKVVRIJIGCAZCW-ACCUITESSA-N 345.240 4.268 30 40 EIEB C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)O)CCC=C(C)CC[C@H]12 585660632 SORYERHBQFTRIK-QZTJIDSGSA-N 330.424 4.342 30 40 EIEB biogenic,in-vitro CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2ccc(C)cc2C#N)c1C 1644189097 YDWOMEAFICLZHY-CQSZACIVSA-N 340.448 4.378 30 40 EIEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccnc3)c2C#N)C1 5902782 DIXKKGRARLTFBQ-ZDUSSCGKSA-N 339.464 4.418 30 40 EIEB C=CCOc1ccc(Cl)cc1/C=C1\SC(=S)N(CC)C1=O 6144869 QXWGQVOUAWFYIP-LCYFTJDESA-N 339.869 4.126 30 40 EIEB O=C(O/N=C(\c1ccccc1)c1ccncc1)c1ccc(Cl)cc1 6829383 HLLXDWCQJYUAMM-RELWKKBWSA-N 336.778 4.344 30 40 EIEB O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 6888917 IRMAUOGYOQBWPS-FNORWQNLSA-N 332.699 4.053 30 40 EIEB C/C(=N/N=C1\NC(=O)[C@H](c2ccccc2)S1)c1ccc(Cl)cc1 9189497 RMLGVSBXYSFXBT-PFHZTYADSA-N 343.839 4.024 30 40 EIEB Cc1ccc(/N=C2\C(=O)N(CN3CCC[C@@H](C)C3)c3ccccc32)cc1 13713352 BEVHVSGZHFIYLQ-JEBJBBSMSA-N 347.462 4.152 30 40 EIEB CN(C)/C=N/C(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1 17888476 CTIZMUPXJVLOPC-RGVLZGJSSA-N 325.799 4.218 30 40 EIEB COc1ccc(OC)c(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)c1 34954271 UNLWTWAFNQVGDU-UHFFFAOYSA-N 345.402 4.195 30 40 EIEB C[C@@H](/C(O)=N/C1CCCC1)N(C)Cc1ccc(C(F)(F)F)cc1 82094250 TYIBTRVUYRMDPT-LBPRGKRZSA-N 328.378 4.425 30 40 EIEB Cc1ccc(/C=C2/CSc3c(F)cccc3C2=O)cc1[N+](=O)[O-] 84190155 GYSCSQDCJKOJCH-GHXNOFRVSA-N 329.352 4.414 30 40 EIEB N#Cc1ccsc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1C(F)(F)F 84502134 NXPCCEHZZJGEPA-VXGBXAGGSA-N 336.338 4.381 30 40 EIEB CCCCCCCNc1c(C(=O)OCC)c(=O)[nH]c2ccccc12 97949634 OTAYUHUDADJDMB-UHFFFAOYSA-N 330.428 4.087 30 40 EIEB CCc1cccc(C)c1NC(=S)N/N=C(\C)c1scnc1C 98054680 LXOZMDKMHKIHRP-XDHOZWIPSA-N 332.498 4.033 30 40 EIEB CCCC/N=C(\C)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 100643560 QNKSLFFPECPCGB-PXLXIMEGSA-N 334.419 4.305 30 40 EIEB N#C[C@@H](C(=O)c1cscn1)c1nc(-c2ccc(Cl)cc2)cs1 103330484 OFQAORBHHZSJCS-NSHDSACASA-N 345.836 4.410 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 203581 OJSNWNBFTVZHNE-QAPCUYQASA-N 344.407 4.207 30 40 EIEB COc1ccc(/C=C2/S/C(=N/c3ccccc3)NC2=O)cc1Cl 15012467 UVVJRRHISKYNPQ-XNTDXEJSSA-N 344.823 4.240 30 40 EIEB C=CCn1c(SCc2ccccc2)nc2c([nH]c3ccccc32)c1=O 16890323 HRFKHYJTDPABSV-UHFFFAOYSA-N 347.443 4.356 30 40 EIEB Cc1cc(C)c(NCC(=O)NC2(C#N)CCCCCC2)c(Cl)c1 32906665 WYKXHNJVPPJYTP-UHFFFAOYSA-N 333.863 4.102 30 40 EIEB C=CCN(Cc1noc(C(C)(C)C)n1)Cc1ccc(Cl)s1 45810384 VVUOMRDTQHZGQB-UHFFFAOYSA-N 325.865 4.270 30 40 EIEB Cc1cc(NCCc2ccc(O)cc2)n2c(nc3ccccc32)c1C#N 72018836 AMWJXSLCUDWNIQ-UHFFFAOYSA-N 342.402 4.028 30 40 EIEB COc1ccc(-c2nc(C#N)c(NCCc3ccc(F)cc3)o2)cc1 3256483 YPZXTJXUGZMAHE-UHFFFAOYSA-N 337.354 4.016 30 40 EIEB CCc1ccc(/N=C2\NC(=O)[C@H](Cc3cccc(Cl)c3)S2)cc1 5809643 DCRAFLQIEVIWKT-INIZCTEOSA-N 344.867 4.364 30 40 EIEB CC/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc(OC(F)F)cc1 7156026 PTPRCIXMSMZDIJ-RCCKNPSSSA-N 334.322 4.212 30 40 EIEB CCOc1cc(/C=C/C(=O)c2cccc(O)c2)cc(Cl)c1OC 8322460 LQZFKRWDFHTRNA-BQYQJAHWSA-N 332.783 4.349 30 40 EIEB COc1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1CN1CCCC1 13003869 GNMUZSYCTYCSJL-VQHVLOKHSA-N 346.430 4.059 30 40 EIEB C=CCN(Cc1cccs1)C(=O)c1cnc2onc(C(C)C)c2c1 25535815 GOQDJLYMYSVAHD-UHFFFAOYSA-N 341.436 4.236 30 40 EIEB C=CCn1c(C(=O)O)cc2c(-c3cccs3)nn(-c3ccccc3)c21 31773361 LNKVZJQPICRANQ-UHFFFAOYSA-N 349.415 4.440 30 40 EIEB CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CO 32840896 KVYUBFKSKZWZSV-LKGOPFMKSA-N 328.493 4.140 30 40 EIEB Cc1ccc(-n2c(SCCCC#N)nnc2-c2ccccn2)c(C)c1 48366073 QRFMKZZNKUYICA-UHFFFAOYSA-N 349.463 4.342 30 40 EIEB Cc1ccc(Oc2ccc(NC(=O)N(CCC#N)C3CC3)cc2)nc1 96434922 BLQLEZGEBDVJDU-UHFFFAOYSA-N 336.395 4.092 30 40 EIEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(-c2nccs2)cc1 12976217 HOPGYDDTRWOLBI-CYBMUJFWSA-N 349.415 4.088 30 40 EIEB Cc1ccc(/N=C2/NC(=O)[C@@H](Cc3ccc(Cl)cc3)S2)cc1 17040816 RHFFZUMVAICYEV-OAHLLOKOSA-N 330.840 4.110 30 40 EIEB CCc1ccc(N(CC)C(=O)Cn2cc(C#N)c3ccccc32)cc1 51319128 RLTPCJBCAQDAIJ-UHFFFAOYSA-N 331.419 4.128 30 40 EIEB N#Cc1ccc(/N=C/c2cc(Br)c(N3CCCC3)o2)cc1 59248741 DKUIBBGZZRSIIY-YBFXNURJSA-N 344.212 4.265 30 40 EIEB COc1ccc(NC(=O)C2(c3ccc(C)cc3)CCCC2)cc1C#N 225680221 QYEZWHGFLOWSAW-UHFFFAOYSA-N 334.419 4.326 30 40 EIEB CC1(C#N)CCN(C(=O)Nc2cccc(CCC(F)(F)F)c2)CC1 272528798 MIOUVUHACZYRLA-UHFFFAOYSA-N 339.361 4.339 30 40 EIEB C=CCn1c(C)c(/C=C2/N=C(c3ccccc3)OC2=O)c2ccccc21 408815115 RNZIKSLVIPCLCZ-XMHGGMMESA-N 342.398 4.480 30 40 EIEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2cccc(O)c2)S1 408861503 BJZXHIHMIDNXIE-DHDCSXOGSA-N 344.823 4.246 30 40 EIEB CCN(CC)c1ccc(/N=C\c2cc3c(cc2OC)OCO3)cc1 409066328 LDWKGYWPOUKXSI-NDENLUEZSA-N 326.396 4.021 30 40 EIEB CCc1c(C)sc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1C#N 483353 YOJLDKPFCFOVEB-BQYQJAHWSA-N 341.392 4.051 30 40 EIEB C/C(=N\OC(=O)c1ccccc1)c1sc2nc3ccccc3n2c1C 1398784 REJRSMMGGFBHHR-CIAFOILYSA-N 349.415 4.438 30 40 EIEB COc1ccc(O)c(/C=N/Nc2ccnc3cc(Cl)ccc23)c1 4867238 GVUAFVSNYGRHTJ-KEBDBYFISA-N 327.771 4.048 30 40 EIEB COc1ccc(/C=N/Nc2cc(C)c3cccc(C)c3n2)cc1OC 5006912 LRTFOJNCMDLQCS-CIAFOILYSA-N 335.407 4.315 30 40 EIEB CC[C@H]1CCc2sc(-c3nnc(S[C@@H](C)C#N)n3C)cc2C1 5776368 QDOIBKNWULSQLE-QWRGUYRKSA-N 332.498 4.063 30 40 EIEB Cc1ccc(/C=N/c2nc3ccccc3n2CCN2CCCCC2)o1 9553433 SEYGYRRHMYEAJP-RCCKNPSSSA-N 336.439 4.174 30 40 EIEB N#Cc1ccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)cc1 11524026 NLFKEZXHSSDSLU-UHFFFAOYSA-N 348.431 4.020 30 40 EIEB O=C(/C=C/c1ccc(OCc2cscn2)cc1)c1ccc(O)cc1 12735991 CXJHXWRMCKIWHH-XCVCLJGOSA-N 337.400 4.324 30 40 EIEB C/C(=N\Nc1nnc(Nc2ccccc2Cl)s1)c1ccccn1 13650694 LFQYVEKIPOWWHT-VXLYETTFSA-N 344.831 4.166 30 40 EIEB COc1ccc(C)cc1NC(=O)[C@H](C)O/N=C/c1ccc(Cl)cc1 15370215 ULHWVDUHWQYKGX-HSWQHBDASA-N 346.814 4.035 30 40 EIEB O/C(=N\c1ncn[nH]1)[C@H](Sc1ccc(F)cc1)c1ccccc1 71883642 IQOHGBOWHDQXDX-CQSZACIVSA-N 328.372 4.065 30 40 EIEB O=[N+]([O-])c1ccc(/C=N\c2ccc3c(c2)[C@H](O)c2ccccc2-3)cc1 100171767 SXTTUQVREWTSAO-COVVZGLNSA-N 330.343 4.408 30 40 EIEB CCOc1cc(/C=N/c2ccc(NC(C)=O)cc2)cc(Cl)c1OC 103731534 AAFOWNFHRFSSJV-RGVLZGJSSA-N 346.814 4.456 30 40 EIEB CCOC1(C(=O)Nc2ccc(OCC(C)C)cc2C#N)CCCCC1 225830137 OZKRZORYQFNUEJ-UHFFFAOYSA-N 344.455 4.271 30 40 EIEB Cc1ccc(C)c(/N=C\c2cc([N+](=O)[O-])cc(Br)c2O)c1 409088526 KFTKJXPGVWFACO-IUXPMGMMSA-N 349.184 4.430 30 40 EIEB Cc1ccc(C(=O)O)cc1/N=C/c1ccc(N2CCCC2)c(F)c1 409102415 ZKXBWMWAQFTCMF-CIAFOILYSA-N 326.371 4.183 30 40 EIEB Brc1cccc(/C=N/Nc2cccc3cccnc23)c1 4016797 LZUQASMSAOUBAH-YBFXNURJSA-N 326.197 4.443 30 40 EIEB C[C@@H](NCc1cc(Br)ccc1OCC#N)c1ccccc1 16576940 BHBAOFHXNZBUKO-CYBMUJFWSA-N 345.240 4.202 30 40 EIEB COc1ccc(CN(C(=O)c2cccc(C#N)c2)[C@@H](C)C2CC2)cc1 32753988 HMDYGIYGTKCNRL-HNNXBMFYSA-N 334.419 4.008 30 40 EIEB N#CCCCN1CCC(OCc2ccc(Cl)c(Cl)c2)CC1 89768336 ASKSXCBFQWOWAG-UHFFFAOYSA-N 327.255 4.278 30 40 EIEB CC[C@@H](C)n1cc(/C=C2/S/C(=N/C)N(C)C2=O)c2ccccc21 101760980 RANOBYLUHPFMEU-WVFRZXCXSA-N 327.453 4.144 30 40 EIEB C[Si](C)(C)C#CC1N(Cc2ccccc2)CCN1Cc1ccccc1 195790082 GTPJVOYQYCLVEJ-UHFFFAOYSA-N 348.566 4.211 30 40 EIEB CC(=O)N(C)c1ccc(/N=C/c2ccc(Br)s2)cc1 588141 SGULJARVUDRKBU-CXUHLZMHSA-N 337.242 4.244 30 40 EIEB C=C(C)CC[C@@]12O[C@@H](C=C1C)C(Cl)(Cl)C(=O)C2(Cl)Cl 3851860 JQOCZZPQCHHVLC-GXSJLCMTSA-N 344.065 4.357 30 40 EIEB biogenic Cc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(O)c(Cl)c3)S2)cc1 4616750 SAWRVKQJFDRAMU-OQLLNIDSSA-N 344.823 4.246 30 40 EIEB O[C@]1(C(F)(F)F)CS/C(=N\c2ccccc2)N1c1ccccc1 5600971 SRPHEJAWHWGPHW-CPOQMQJTSA-N 338.354 4.178 30 40 EIEB N#Cc1cccc(C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)c1 6833059 RROBJMVMSBXUBV-UHFFFAOYSA-N 341.342 4.212 30 40 EIEB CN1/C(=C\C(=O)C[n+]2ccc3ccccc3c2)C(C)(C)c2ccccc21 12550912 NHPRPVRUYWTIHO-HMAPJEAMSA-N 343.450 4.008 30 40 EIEB N#Cc1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1 12981702 YSNUTHNIOGHGMM-INIZCTEOSA-N 347.443 4.188 30 40 EIEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 57691423 FTMBUKGDAYFMMX-UHFFFAOYSA-N 342.247 4.375 30 40 EIEB COc1ccc2c(c1)CCc1sc(/N=C/c3ccc(O)cc3)nc1-2 59459315 FATJSKNVDCSJLH-RGVLZGJSSA-N 336.416 4.374 30 40 EIEB Cc1cc(F)ccc1[C@@H]1CC(=O)C=CN1C(=O)OCc1ccccc1 71790069 DVPKLKJJGNAJRX-IBGZPJMESA-N 339.366 4.301 30 40 EIEB Cc1ccc([C@H]2CSCCN2Cc2ccc(C#N)cc2F)cc1 84148763 JQJVFCFKJQGYIT-LJQANCHMSA-N 326.440 4.296 30 40 EIEB O=C1/C(=N\c2ccc(Cl)c(Cl)c2)c2cccc3c2N1CCC3 101351053 BFKLAHMEVQCWKD-HKWRFOASSA-N 331.202 4.407 30 40 EIEB C=CCOC(=O)c1cccc(OC(=O)c2cccc3ccccc23)c1 216776768 FRFHQNVHJWGORP-UHFFFAOYSA-N 332.355 4.402 30 40 EIEB C=C[C@@H](C)N1C(=O)S/C(=C\c2cc(Cl)ccc2OCC)C1=O 409094160 CLDDEZNIJJYAOE-AHEVQNHNSA-N 337.828 4.350 30 40 EIEB COc1cccc(/C=N/c2ccc(C(C)C)cc2)c1O[C@H](C)C(=O)O 409247258 CVNZJVMZWYUWLS-STCDJXRXSA-N 341.407 4.421 30 40 EIEB O=C1CCCC2=C1[C@@H](c1ccccc1)CC(=O)N2c1ccc(F)cc1 3624995 BXMIEVWHYTVSSY-QGZVFWFLSA-N 335.378 4.353 30 40 EIEB Cc1ccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c2C)cc1 4740722 PGAJZCMWOLHAGZ-SRZZPIQSSA-N 349.394 4.152 30 40 EIEB CCOc1ccc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)cc1 5335611 BBKAMJFZIRRQEK-VGOFMYFVSA-N 335.403 4.108 30 40 EIEB Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(C#N)c(Cl)c1 6582753 OSQTWMZEAMWPED-UHFFFAOYSA-N 337.766 4.427 30 40 EIEB COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc2c1C=CC(C)(C)O2 33832259 BOJUBZPEDAAMPG-UXBLZVDNSA-N 336.387 4.481 30 40 EIEB endogenous,in-man C[C@H](C#N)CN(C)c1nc(C2CC2)nc2sc3c(c12)CCCC3 58406807 NKQZSMBMNUZGHE-LLVKDONJSA-N 326.469 4.043 30 40 EIEB CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=C\NC[C@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C 100363304 ZXGQKKRELFYMDK-CKMCILBYSA-N 343.511 4.127 30 40 EIEB C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1cc(Cl)ccc1O 105471196 AJHUVGVFFBFUDD-QGMBQPNBSA-N 339.178 4.233 30 40 EIEB C=CCc1cc(/C=N\c2ccc([N+](=O)[O-])cc2C)cc(OCC)c1O 408854581 IVJRBNGARAKIGU-NDENLUEZSA-N 340.379 4.487 30 40 EIEB CCc1c(C)sc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1C#N 258904 BHQUAZKGHPKCAK-UHFFFAOYSA-N 349.799 4.305 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C(/c2ccccc2)[C@@H]2C3C[C@@H]4C2[C@@H]4C3)cc1 5772245 FVBFLXKXNFGGAS-QIVGCMSSSA-N 333.391 4.313 30 40 EIEB CCC(=O)Nc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)cc1 6050632 ITRQKTUOLSWNDK-GIJQJNRQSA-N 347.758 4.053 30 40 EIEB N#Cc1nc(N(c2ccccc2)c2ccccc2)nc(-n2cccc2)n1 6658544 CRGPASGFDGYKFJ-UHFFFAOYSA-N 338.374 4.004 30 40 EIEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3cccc(F)c3)S2)c(C)c1 16661536 NXXDSENAVHOGLO-YBEGLDIGSA-N 326.396 4.334 30 40 EIEB CCc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)cc1 71976904 CFMZZJYEEVFJOK-ZRDIBKRKSA-N 326.392 4.171 30 40 EIEB Cc1cc(C)cc(COc2ccc(Br)cc2/C=N/O)c1 408946524 YVRURDYOGVEQDS-GIJQJNRQSA-N 334.213 4.453 30 40 EIEB O=C1C(Nc2ccccc2)=C(Oc2ccccc2)C(=O)c2ccccc21 1673119 CQXSZFJPPBEOSR-UHFFFAOYSA-N 341.366 4.468 30 40 EIEB CN(CN(C)/N=C/c1ccc(Cl)cc1)/N=C\c1ccc(Cl)cc1 4758786 VVBHWDACVPVWJK-WELBJSHPSA-N 349.265 4.183 30 40 EIEB COc1cc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc2cc1OC 4981105 QJYJKKXYHKRBKK-AATRIKPKSA-N 343.766 4.395 30 40 EIEB CCc1ccccc1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 5686810 WZLKUIICMAVDQO-RQZCQDPDSA-N 349.184 4.376 30 40 EIEB CCCCc1ccc(S(=O)(=O)N/N=C(/C)C2CCCCC2)cc1 17070783 BDGNIPHZNSZOCE-CYVLTUHYSA-N 336.501 4.264 30 40 EIEB C=CCc1cc(C(=O)N[C@@H](C)c2ccc(OCC)cc2)ccc1OC 30869662 DIOBFRHJHWIJRZ-HNNXBMFYSA-N 339.435 4.313 30 40 EIEB N#CC1(C(=O)N2CC=C(c3c[nH]c4cc(F)ccc34)CC2)CCCC1 47345356 NQAJRHFAQFBUNU-UHFFFAOYSA-N 337.398 4.007 30 40 EIEB CCCCCCCCCC(=O)NCCc1ccc2c(c1)OCCO2 98050568 PRVXURIBOPHSGW-UHFFFAOYSA-N 333.472 4.257 30 40 EIEB Cc1cccc(N2C(=O)/C(=C/c3ccc(C#N)cc3)SC2=S)c1 193405822 NARCVEPXDJMVQP-YBEGLDIGSA-N 336.441 4.273 30 40 EIEB C#CCOC(=O)/C=C/c1cccc(OCc2ccc(Cl)cc2)c1 216895623 JWICTTNUGCTDJV-DHZHZOJOSA-N 326.779 4.109 30 40 EIEB N#Cc1cccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1 1565672468 YCHDHWBSWOWDGZ-UHFFFAOYSA-N 333.178 4.108 30 40 EIEB CCCCO[C@@H](C)OCC(F)(F)C(F)(F)C(F)(F)C(F)F 1772820737 IBIAJGWBOQEYOZ-SSDOTTSWSA-N 332.231 4.337 30 40 EIEB CC1(C)CCC[C@](C)(C#CCN2CCC[C@H](c3cccnc3)C2)O1 4575186 NUNVPUXDSPVZBU-PZJWPPBQSA-N 326.484 4.002 30 40 EIEB C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1ccccc1Br 4921685 ORDZSVJQQQKBJS-MHWRWJLKSA-N 334.173 4.193 30 40 EIEB S/C(=N\N=C/c1ccccc1Br)Nc1ccccc1 5237145 OZKIYDAUXKPCPR-YBEGLDIGSA-N 334.242 4.181 30 40 EIEB CCOc1cc(C#N)ccc1OCC(=O)c1c(C)[nH]c2ccccc12 6540594 CEXJEZHKWQAAKK-UHFFFAOYSA-N 334.375 4.008 30 40 EIEB ClC(/C=N\N1CCN(c2ccccc2)CC1)=C\c1ccccc1 16450785 RGTKOSWKGIVYRM-PSNBXYPMSA-N 325.843 4.074 30 40 EIEB Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)[C@@H]1C[C@H]2CC[C@H]1C2 106565787 MPSUKALTXRYNQX-RLFYNMQTSA-N 347.418 4.429 30 40 EIEB COc1ccc([C@H](N/C(C)=C2/C(=O)C[C@H]3[C@@H]2C3(C)C)C2CC2)cc1 107187011 KJGQFKVXAHSAKD-OPCFHJFWSA-N 325.452 4.255 30 40 EIEB C=CCOc1ccc(NC(=O)COc2ccc3c(c2)CCCC3)cc1 224241778 SMKZTNAGURQXFN-UHFFFAOYSA-N 337.419 4.148 30 40 EIEB O=C(/C=C/Nc1ccc(F)cc1F)c1cccc(OC(F)F)c1 2791944 UJLOCLMPFBUANG-VOTSOKGWSA-N 325.261 4.375 30 40 EIEB CCOc1ccc(Nc2oc(/C=N\Nc3ccccc3)nc2C#N)cc1 5873673 NRVXWKFAGAFRIJ-BKUYFWCQSA-N 347.378 4.135 30 40 EIEB S=C(N/N=C/C=C\c1ccccc1)NC12CC3CC(CC(C3)C1)C2 16919411 ZNKDQFFAMQEZSJ-UTLHMQIPSA-N 339.508 4.119 30 40 EIEB COc1ccc(Cl)cc1CN(C)C(=O)[C@H](CC#N)c1ccccc1 95465975 YFJHPMBRVNPMOA-QGZVFWFLSA-N 342.826 4.004 30 40 EIEB Oc1ccccc1/C=N/c1ccc(Br)c2cccnc12 96486886 XLKPRILTCCSGIR-VXLYETTFSA-N 327.181 4.454 30 40 EIEB COc1ccccc1/N=C/c1cc(Br)c(N2CCCC2)o1 408843998 HQEIUPFSZBAOFT-WOJGMQOQSA-N 349.228 4.402 30 40 EIEB CCCCCc1nc2ccccc2n1CC(=O)Nc1cccc(C#N)c1 8625492 XSFRCBZGAMZGHS-UHFFFAOYSA-N 346.434 4.279 30 40 EIEB CC/C(=N\NCc1ccccc1Cl)c1ccc(OC)cc1OC 8812036 LUMZHZVWXPZTLN-HEHNFIMWSA-N 332.831 4.261 30 40 EIEB CCOc1ccc([C@@H]2CCCN2C(=O)/C=C/c2ccc(C#N)cc2)cc1 12976799 SNNPBFDMPRSULK-PBAKHKOTSA-N 346.430 4.334 30 40 EIEB N#Cc1ccc(OCC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1 15982515 XJZVTBBASRYUPV-UHFFFAOYSA-N 340.382 4.147 30 40 EIEB COc1cc(C#N)ccc1O[C@@H](C)c1nnc(-c2cccc(C)c2)o1 18260312 AZYMCUJURWLODW-ZDUSSCGKSA-N 335.363 4.065 30 40 EIEB COc1cccc(/C=C/C(=O)Nc2ccccc2SCCC#N)c1 95953447 BXMGTTJAOYALPF-ZHACJKMWSA-N 338.432 4.353 30 40 EIEB COc1ccccc1[C@@H]1C2=C(O)CC(C)(C)CC2=Nc2c(C#N)cnn21 102834141 UGUIYSBRSGMHBI-GOSISDBHSA-N 348.406 4.071 30 40 EIEB COc1ccc(Cl)cc1/N=C/c1ccc(N2CCOCC2)cc1C 409072761 KWWHTJJKMWURTJ-FYJGNVAPSA-N 344.842 4.244 30 40 EIEB O=C(O)c1ccc(Cl)c(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1 409094883 GLKJAVAERNJZQE-REZTVBANSA-N 339.134 4.350 30 40 EIEB C=CCN1C(=O)S/C(=C/c2ccc(N3CCCCC3)c(F)c2)C1=O 409103257 XQUYRFINKMPGLC-FOWTUZBSSA-N 346.427 4.038 30 40 EIEB CCn1c(Cc2ccccc2)nnc1SCc1ccccc1C#N 7290093 APOGASFSDIBRCL-UHFFFAOYSA-N 334.448 4.053 30 40 EIEB N#Cc1cccc(CNC[C@@H](c2cccc(Cl)c2)N2CCCC2)c1 30911005 ZINPBXPJMQWQJA-FQEVSTJZSA-N 339.870 4.138 30 40 EIEB C(=N\N1CCCCCC1)\c1ccc(/C=N/N2CCCCCC2)cc1 31666733 ANQWTYGPWQLCOZ-QGFZOGOGSA-N 326.488 4.106 30 40 EIEB C=CCCO[C@@H](C)C(=O)[C@H](C#N)c1nc2cc(Cl)ccc2s1 67799060 GWBOSTLLYGECIN-JQWIXIFHSA-N 334.828 4.107 30 40 EIEB C#CCOC(=O)c1ccc2[nH]c(-c3ccc(Cl)c(Cl)c3)nc2c1 226236080 LZHIFJHNHIBUKK-UHFFFAOYSA-N 345.185 4.327 30 40 EIEB Cc1cc(O[C@@H](C)C(=O)Nc2ccc(CC#N)cc2)cc(C)c1Cl 408702466 GLXXYIOSWPATHI-AWEZNQCLSA-N 342.826 4.429 30 40 EIEB CCc1c(C)sc(NC(=O)/C=C/c2ccc(OC)cc2)c1C#N 2749696 UGTBFKBVRLQZMD-JXMROGBWSA-N 326.421 4.151 30 40 EIEB O=[N+]([O-])c1cccc(/C=N/N=C(c2ccccc2)c2ccccc2)c1 2765753 YXPSMOQHMOGFFV-RCCKNPSSSA-N 329.359 4.466 30 40 EIEB N#Cc1ccc(C(=O)N2CCc3sccc3[C@@H]2c2ccccc2)cc1 8115172 QLEHPUPURRVEKS-FQEVSTJZSA-N 344.439 4.408 30 40 EIEB COc1cc(OC)c(OC)cc1/C=C/C(=O)c1cc(C)sc1C 8322644 HFBQIPBWRHDIOM-VOTSOKGWSA-N 332.421 4.287 30 40 EIEB Cc1ccc(OCc2nnc(SCc3cccc(C#N)c3)o2)cc1 10475579 OMANETQNAJDYFJ-UHFFFAOYSA-N 337.404 4.121 30 40 EIEB C#Cc1cccc(N[C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)c1 12537213 GLDCCDMRWMWTTQ-QGZVFWFLSA-N 347.462 4.097 30 40 EIEB C=CCOc1ccc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc1 33385469 AFMUNZGCGBSLOX-GETRYHMISA-N 342.445 4.126 30 40 EIEB CC[C@@H](C)Oc1c(/C=N\Nc2ccc([N+](=O)[O-])cc2)cccc1OC 36478562 IZUJJALXEAHIIZ-CQLSMYGBSA-N 343.383 4.227 30 40 EIEB Cc1ccc(-c2nn(CN(CCC#N)CC(C)C)c(=S)o2)cc1 57995729 TYAKCQDSGPXLGF-UHFFFAOYSA-N 330.457 4.010 30 40 EIEB CC(C)(C)C(=O)/C=C1\SCC(=O)N1Cc1c(F)cccc1Cl 68943325 KMCDVIUTGHSNJB-CHHVJCJISA-N 341.835 4.011 30 40 EIEB COc1ccc(NC(=O)C2(c3ccc(C)cc3)CCCC2)c(C#N)c1 225680421 MYCVFSGRAZIJBP-UHFFFAOYSA-N 334.419 4.326 30 40 EIEB N#C[C@@H](C(=O)c1cccc2ncccc12)c1nc2ccccc2s1 330033311 YZCRMRUZCZOGKC-AWEZNQCLSA-N 329.384 4.335 30 40 EIEB CN(C)c1ccc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1 521164 FMTAYPVVERHHOC-LJQANCHMSA-N 336.435 4.294 30 40 EIEB O=C1C(Cl)=C(Oc2cccc3cccnc23)C(=O)c2ccccc21 1672440 CFSVXQPUFZIEAZ-UHFFFAOYSA-N 335.746 4.143 30 40 EIEB N#Cc1ccc(OCCCCCOc2ccc([N+](=O)[O-])cc2)cc1 1716015 VHIUKRXGQFZUGD-UHFFFAOYSA-N 326.352 4.095 30 40 EIEB C=CCN1CCC[C@@H]2[C@H]1[C@@H]1CC[C@H]2N2CCc3c([nH]c4ccccc34)[C@@H]12 2159771 CTTKCTJSIDQCGZ-SWCJPYALSA-N 347.506 4.126 30 40 EIEB biogenic CCc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccccc1OC 19848176 FBAMUIUSISNGLF-UHFFFAOYSA-N 329.403 4.440 30 40 EIEB C=CCOc1cccc(NC(=O)[C@H](C)Sc2ccc(OC)cc2)c1 22531990 AKKDHDDOGRSHNC-AWEZNQCLSA-N 343.448 4.379 30 40 EIEB Cc1ccccc1[C@H](Sc1ncc(C#N)c(N)n1)c1ccccc1 23106292 VAYCZCHOKJWVDM-QGZVFWFLSA-N 332.432 4.121 30 40 EIEB CCCO[C@](C)(C(=O)Nc1ccc(O[C@H](C)CC)cc1C#N)C1CC1 225858709 PNMZDMNBZJVBQS-VLIAUNLRSA-N 344.455 4.269 30 40 EIEB Cc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(C)n1C(C)(C)C 408589008 CPCUEICWKZDXKL-YBFXNURJSA-N 329.400 4.319 30 40 EIEB CCCCCCOc1ccccc1/C=N/Nc1ccc([N+](=O)[O-])cn1 408894603 IJWISUBKVBWROX-DEDYPNTBSA-N 342.399 4.395 30 40 EIEB C(=N/c1nc2c(s1)CCc1ccccc1-2)\c1ccc2c(c1)OCO2 83174 OKKNMODTFZZJRK-KEBDBYFISA-N 334.400 4.388 30 40 EIEB Cc1ccccc1NC(=S)N/N=C(\c1ccccc1)c1ccccn1 1642867 NFHQFZROVOSMPV-FCDQGJHFSA-N 346.459 4.129 30 40 EIEB O=C1/C(=C/c2cccs2)Oc2c1ccc(O)c2CN1CCCCC1 2433138 QHBNVFBYHQJLJP-BOPFTXTBSA-N 341.432 4.056 30 40 EIEB N#Cc1sc(NC(=O)c2ccc(Cl)c(Cl)c2)nc1Cl 4106271 NNTFCSKVNDIFRE-UHFFFAOYSA-N 332.599 4.227 30 40 EIEB Cc1ccccc1OCc1nc(C#N)c(NCCc2ccccc2)o1 4168366 UUHVFMQPVRCWEW-UHFFFAOYSA-N 333.391 4.088 30 40 EIEB C=CCOc1ccc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)cc1 6605702 YDRQYRHFUQDGJA-VGOFMYFVSA-N 347.414 4.274 30 40 EIEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1cccc2ccccc12 18180536 DPYHNUHLPHBZMF-LJQANCHMSA-N 344.418 4.089 30 40 EIEB N#Cc1ccc([C@H]2CC(O)=Nc3c2ncn3-c2ccccc2F)cc1 36358390 MUGPUNAWITWBIB-CQSZACIVSA-N 332.338 4.007 30 40 EIEB COc1ccc(Oc2ccc(CNCc3cccc(C#N)c3)cn2)cc1 47719830 DABPPNVUIMKJNP-UHFFFAOYSA-N 345.402 4.044 30 40 EIEB Cc1cc(C)c(CNC(=O)c2c(C)oc(-n3cccc3)c2C#N)c(C)c1 84074686 DNGWVQSKZJCJIK-UHFFFAOYSA-N 347.418 4.106 30 40 EIEB C=CCN1CCC2(CC1)C[C@H](Nc1cccnc1)c1ccccc1O2 96079802 VCORJYJDMDHFCJ-IBGZPJMESA-N 335.451 4.038 30 40 EIEB COc1cccc([C@@H]2Nc3c(C#N)cc([N+](=O)[O-])cc3[C@@H]3C=CC[C@@H]32)c1 408762026 BYRQGIYNXZSSDN-AOIWGVFYSA-N 347.374 4.302 30 40 EIEB Cc1ccc(CNc2oc(COc3ccccc3C)nc2C#N)cc1 108085 TWJHAISMJLPXIN-UHFFFAOYSA-N 333.391 4.354 30 40 EIEB COc1ccccc1/C=C/C(=O)Nc1sc2c(c1C#N)CCCC2 149672 JFMZTDFHVZESFD-ZHACJKMWSA-N 338.432 4.159 30 40 EIEB C(=N/Nc1nc(-c2ccccn2)nc2ccccc12)\c1ccccc1 5111894 OPFPUMGPIKYLEE-HYARGMPZSA-N 325.375 4.138 30 40 EIEB Fc1ccccc1/C=N/NC(=S)Nc1ccc(Cl)cc1Cl 8691112 KVHRLKBZRBQJDR-QGMBQPNBSA-N 342.226 4.453 30 40 EIEB Cc1ccc(CN2CCN(/N=C/c3ccccc3Cl)CC2)c(C)c1 20171033 QJBYSMWLKXSKEM-HYARGMPZSA-N 341.886 4.109 30 40 EIEB CCCCOc1ccc(NC(=O)[C@@](C)(CC)OCCC)c(C#N)c1 225839502 HRISTUAGPLPYOY-LJQANCHMSA-N 332.444 4.271 30 40 EIEB COc1cc(C)c(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 408549191 QNPYHHGOOKMQAR-GIJQJNRQSA-N 334.759 4.324 30 40 EIEB COC(=O)c1ccc(-c2ccc(/C=N/c3ccc(C(=O)O)cc3)o2)cc1 408915471 VUPSVLDYBQKKOB-CIAFOILYSA-N 349.342 4.182 30 40 EIEB O=C(O/N=C1\CCOc2ccccc21)c1ccc(Cl)c(Cl)c1 190009 AYQREQLLXRMNMD-XMHGGMMESA-N 336.174 4.337 30 40 EIEB N#Cc1ccc(COC(=O)C(c2ccccc2)c2ccccc2)cc1 3257461 MZVIMFZJBGNOSU-UHFFFAOYSA-N 327.383 4.434 30 40 EIEB C=CCN1C(=O)c2ccccc2N[C@@H]1c1cc(Br)cs1 7786414 WKTPXGLSHXJWHA-AWEZNQCLSA-N 349.253 4.263 30 40 EIEB CC[C@@](C)(NC(=O)Nc1ccc(C(C)(C)C#N)cc1)c1nccs1 96417953 ZEAUHIAWJBGTRS-GOSISDBHSA-N 342.468 4.391 30 40 EIEB C=CCN(c1c(C)cccc1C)S(=O)(=O)c1ccc(OCC)cc1 224579180 IQZSEDVATJIHMF-UHFFFAOYSA-N 345.464 4.083 30 40 EIEB CCCCCCCCNC(=O)C(=O)Nc1cc(Cl)cc(Cl)c1 408707524 NXCSYGMZLXSQDO-UHFFFAOYSA-N 345.270 4.409 30 40 EIEB COc1cc(/C=N/c2cccc3ccccc23)ccc1O[C@@H](C)C(=O)O 409010436 DXLIUHUFCYFBDW-KOUDTOEKSA-N 349.386 4.451 30 40 EIEB C[C@@H](O)c1cccc(N/C=C/C(=O)c2cccc(Br)c2)c1 409055721 PMEXYOCBYMYTOJ-IDVQTMNDSA-N 346.224 4.311 30 40 EIEB N#CC[C@@H](C[C@H](CC#N)C(=O)c1ccccc1)C(=O)c1ccccc1 2271863 NCZTWKGRVOLRBZ-OALUTQOASA-N 330.387 4.202 30 40 EIEB N#Cc1ccc(NC(=O)c2cccc(OCc3ccccc3)c2)cc1 2632936 SCHRLPZBWBQATJ-UHFFFAOYSA-N 328.371 4.390 30 40 EIEB N#C[C@H](C(=O)CC12CC3CC(CC(C3)C1)C2)c1nc2ccccc2[nH]1 4864033 GNVPQHLNFBNRRG-HIHZZFLASA-N 333.435 4.346 30 40 EIEB C[C@H]1CCCC[C@@H]1NC(=O)CO/N=C/c1ccc(C(C)(C)C)cc1 6048459 HRVJGJUJKHUWAX-JLKSIBDYSA-N 330.472 4.030 30 40 EIEB N#Cc1cccc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c1 12866819 QKAHQPWTGCHWIU-MRXNPFEDSA-N 347.443 4.188 30 40 EIEB COc1ccc(/C=C2\SC(O)=N\C2=N\c2ccccc2)c(OC)c1 18140174 SEVJZOXAYATVDK-YBEGLDIGSA-N 340.404 4.436 30 40 EIEB Cc1ccc(C)c(-c2cc(-c3ccc4c(c3)OCO4)c(C#N)c(N)n2)c1 19832477 KMPPLNJUODZZSZ-UHFFFAOYSA-N 343.386 4.215 30 40 EIEB Cc1cc2c(s1)Nc1ccccc1N/C2=N\C(=O)c1cccnc1 71279857 LUKONSRUUNBGDB-UHFFFAOYSA-N 334.404 4.208 30 40 EIEB CCCCCCCNCCOCCOCCNCCCCCCC 100923862 DKYMJKWEOBAVRE-UHFFFAOYSA-N 344.584 4.140 30 40 EIEB C#CCOc1ccc(/C=C2\SC(=O)N(c3ccc(C)cc3)C2=O)cc1 2054051 BPZKBJUBZUELRV-AQTBWJFISA-N 349.411 4.248 30 40 EIEB O=C1/C(=C/c2cccnc2)Oc2cc(OCc3ccccc3)ccc21 5181487 NJYKOWOTKBCQON-JAIQZWGSSA-N 329.355 4.277 30 40 EIEB COCCSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N 8843598 OAQRJFUDGLNKMB-UHFFFAOYSA-N 344.383 4.439 30 40 EIEB COc1ccc(OC)c(/C=N/c2sc3c(c2C#N)CCCC3)c1 16692836 JVMLPBXRLPUMMR-RGVLZGJSSA-N 326.421 4.266 30 40 EIEB C(=N/Nc1nc(-c2cccs2)cs1)\c1ccc2c(c1)OCO2 27526027 CTOFBCTWKGGCCC-FRKPEAEDSA-N 329.406 4.046 30 40 EIEB CN(C(=O)CNc1cccc(C#Cc2cccs2)c1)c1ccccc1 56163986 HWMSEOJRPNGBPL-UHFFFAOYSA-N 346.455 4.223 30 40 EIEB Cc1nc2c([nH]c3ccccc32)c(=O)n1/N=C/C1=C[C@@H]2C[C@@H](C1)C2(C)C 100748657 XCDLXQVGAYUAQQ-NSMLUJKXSA-N 346.434 4.013 30 40 EIEB Cc1ccc(C(=O)[C@H](C#N)C(=O)c2cc(C)n(C(C)C)c2C)s1 102763711 PHWJHONTVCHKJH-OAHLLOKOSA-N 328.437 4.261 30 40 EIEB CCCCCc1c(N)cc(C#N)n1Cc1ccc(Br)cc1 225855441 JMOFHYQLSIUSPF-UHFFFAOYSA-N 346.272 4.485 30 40 EIEB CCCCCCCCCCNC(=O)C(=O)NCc1ccc(CC)cc1 408706880 GVJDOMJJTYLSMK-UHFFFAOYSA-N 346.515 4.122 30 40 EIEB CC[C@@H](C)Oc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Cl 408911885 OUKGRQQPGYAUDK-CZPFXKHOSA-N 348.790 4.267 30 40 EIEB CCn1cc(/C=N/c2ccc(N3CCOCC3)cc2)c2ccccc21 408932188 USGKRHCZUFHPAB-PXLXIMEGSA-N 333.435 4.248 30 40 EIEB CSc1ccccc1/N=C/c1ccc(OCC(=O)OC(C)C)cc1 409185314 WVCVOSVXJHDOJI-UDWIEESQSA-N 343.448 4.490 30 40 EIEB O=C(CCc1ccncc1)Nc1cccc(C#Cc2ccccc2)c1 515298529 LOWHVHJBZZLZEL-UHFFFAOYSA-N 326.399 4.053 30 40 EIEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H]1C[C@H]1c1ccccc1 585145970 UZPYAKQOLYAZDE-PKMXSDERSA-N 340.339 4.095 30 40 EIEB Cc1sc(-n2c(C)ccc2C)c(C(=O)N(C)C[C@H](C)C#N)c1C 65549875 GTVQDUXTGMZQDB-LLVKDONJSA-N 329.469 4.004 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccsc2)C[C@@H]1c1ccccc1C 69374931 ISCUIQDCCXSTCF-MJGOQNOKSA-N 340.444 4.376 30 40 EIEB N#C[C@H](C(=O)c1ccc(Sc2ccccn2)cc1)c1ccccn1 78556511 WJPILHWAZRENLK-INIZCTEOSA-N 331.400 4.118 30 40 EIEB CCCCC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)CC(C)(C)CC1=O 102932674 CXYIMQNUTBCKQY-UHFFFAOYSA-N 344.411 4.409 30 40 EIEB N#Cc1cc(N)c(Oc2ccc(F)cc2)n1Cc1ccc(F)cc1 225883012 ICOINHZILXGRRH-UHFFFAOYSA-N 325.318 4.061 30 40 EIEB Oc1ccccc1/C=N/c1ccccc1-c1nnc2n1CCCCC2 88249 VDOOATFLVHFHGU-KGENOOAVSA-N 332.407 4.128 30 40 EIEB CCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1Cl 4854517 XGFADMYYXYWKEG-INIZCTEOSA-N 335.831 4.205 30 40 EIEB COc1ccc(-c2nnc(S[C@H](C)C#N)n2C2CCCCC2)cc1 5213052 SGHQPTRLURVIPN-CYBMUJFWSA-N 342.468 4.463 30 40 EIEB CCOc1ccccc1/C=C/C(=O)c1cccc(N2CCCC2=O)c1 7350141 ADAXROBBXQOPKW-OUKQBFOZSA-N 335.403 4.108 30 40 EIEB CC(C)c1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 7421483 VKLPUQRXGUPZMQ-INIZCTEOSA-N 335.451 4.141 30 40 EIEB C/C(=N/OC(=O)c1ccc(Br)cc1)c1ccc(C)cc1 13114086 GSSQKTIKJHKUSY-PDGQHHTCSA-N 332.197 4.339 30 40 EIEB CSc1ncccc1C(=O)Nc1ccccc1SCCC#N 95953531 YBHDXZYJUQSVET-UHFFFAOYSA-N 329.450 4.062 30 40 EIEB N#Cc1ccc(/C=C2/N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1 97987503 BARXQYGRXFDEHI-VIZOYTHASA-N 343.169 4.210 30 40 EIEB C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@@]21CO1 118918342 OULYBQZTBUFJRZ-SJFWLOONSA-N 344.495 4.461 30 40 EIEB CCCCOc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)c(C#N)c1 225809299 LSEBWDDUBJFXRU-QRWLVFNGSA-N 344.455 4.271 30 40 EIEB CCOC(=O)Cn1cc(/C=C2\Cc3ccccc3C2=O)c2ccccc21 409371246 GLBROKYDHBFFJU-FOWTUZBSSA-N 345.398 4.027 30 40 EIEB O=[N+]([O-])c1ccc2c(/C=N/c3ccc(Cl)cn3)c(O)ccc2c1 499568 SYBVAJUXKWPNDB-DJKKODMXSA-N 327.727 4.253 30 40 EIEB C=CCN1[C@H]2CCC[C@H]1CC(NC(=S)Nc1cccc(C)c1C)C2 1370360 PZFHMZZFEJRUSX-ROUUACIJSA-N 343.540 4.161 30 40 EIEB CCn1cc([C@H](c2ccccc2)[C@@H](C(C)=O)[N+](=O)[O-])c2ccccc21 2368346 RSODEXWYNPXOMN-VQTJNVASSA-N 336.391 4.027 30 40 EIEB Oc1ccc2ccccc2c1/C=N\Nc1ccc(O)c2ncccc12 5604947 HQEIDPXFCHFNMS-UUYOSTAYSA-N 329.359 4.245 30 40 EIEB CCOc1ccc(C(=O)/C=C/c2cc(Cl)c(O)c(OC)c2)cc1 8321633 AHHHEEWLQJOOQI-RUDMXATFSA-N 332.783 4.349 30 40 EIEB N#Cc1ccccc1CSCCNC(=O)Nc1cccc(Cl)c1 14158925 YJHVKPSAELUSPC-UHFFFAOYSA-N 345.855 4.267 30 40 EIEB COc1ccc(F)cc1C1=NN/C(=N\c2cccc(C)c2C)SC1 22504191 YCADDZMYGHHPSB-UHFFFAOYSA-N 343.427 4.179 30 40 EIEB COc1ccc(/C(=C\Nc2ccc(C)c(C)c2)C(C)=O)cc1OC 100301546 DCQLGJARRHVZIE-PDGQHHTCSA-N 325.408 4.363 30 40 EIEB C=CCN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 224666100 JOPLTLVYLDYILX-UHFFFAOYSA-N 342.247 4.375 30 40 EIEB C=CCOc1cccc(NC(=S)NCCCc2ccc(F)cc2)c1 225548431 MDCSOIRGBRSQKP-UHFFFAOYSA-N 344.455 4.310 30 40 EIEB C=CCOc1ccc(C(=O)NCCSCc2ccccc2C)cc1 408681781 SULAFJGGYXEXQR-UHFFFAOYSA-N 341.476 4.223 30 40 EIEB COC(=O)c1ccc(/C=N/c2nc3c(s2)-c2ccccc2CC3)cc1 408722118 FBFCUSMZDYTJQT-CIAFOILYSA-N 348.427 4.446 30 40 EIEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1ccoc1 408967676 WQDJWTJIMNCBQS-IZZDOVSWSA-N 339.203 4.478 30 40 EIEB CC(=O)Oc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]21CO1 5640441 CMBIUIQSXCSGJQ-WRTQPQOASA-N 326.436 4.237 30 40 EIEB C=CCN(C(=O)CCOc1ccccc1)c1nc2c(s1)CCCC2 6880002 DGASSXCZABWVNE-UHFFFAOYSA-N 342.464 4.010 30 40 EIEB C=CCc1cc(CN(C)Cc2cccc3ncccc23)cc(OC)c1O 12191740 VXLDNXSTURWYBN-UHFFFAOYSA-N 348.446 4.310 30 40 EIEB CC1=CC(=O)O[C@H](/C=C(\C)CCC[C@@H](C)C2=CC(=O)C(C)(C)O2)C1 15193873 AVYLUTSPDMUJIF-LXUUZPSESA-N 332.440 4.263 30 40 EIEB biogenic O=C(c1cc(F)c(F)c(F)c1)c1c(F)c(F)c(F)c(F)c1F 101475301 QULLOSBCBMTKOS-UHFFFAOYSA-N 326.142 4.030 30 40 EIEB COc1ccc(-c2csc([C@@H](C#N)C(=O)c3cncc(C)c3)n2)cc1 132097588 DPJSRMUFODSYAF-INIZCTEOSA-N 349.415 4.012 30 40 EIEB C#CCOC(=O)c1ccc(OC)c(OCc2cccc3ccccc23)c1 216850306 NUZMFYHSTSYMSK-UHFFFAOYSA-N 346.382 4.217 30 40 EIEB FC(F)(F)c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 408932346 VYSLKUOLCBZUDN-LPYMAVHISA-N 334.341 4.293 30 40 EIEB CC(C)OC(=O)COc1ccc(/C=N\c2ccc(Cl)cc2O)cc1 409186395 BNBFKQMQJSNHPJ-JMIUGGIZSA-N 347.798 4.127 30 40 EIEB COc1ccccc1C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 35641 TZGRUOVKSLGAAU-NSHDSACASA-N 326.421 4.005 30 40 EIEB C=CCOc1ccc(/C=C2/SC(N3CCCCCC3)=NC2=O)cc1 2072233 QPXRIBDTVILOFE-SAPNQHFASA-N 342.464 4.098 30 40 EIEB COc1ccc(N/N=C(/C#N)c2nc(-c3ccc(C)cc3)cs2)cc1 4712327 QZHMKPFOJLNHSR-QJOMJCCJSA-N 348.431 4.467 30 40 EIEB C=C(Cl)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1 14094737 BYVQEORKVJMIAY-UHFFFAOYSA-N 326.783 4.243 30 40 EIEB COc1ccccc1/N=C1/NC(=O)/C(=C\c2c[nH]c3ccccc23)S1 20227561 YORPAZPEBQTJSA-LICLKQGHSA-N 349.415 4.068 30 40 EIEB CCOC(=O)c1csc([C@@H](C#N)C(=O)[C@H](C)CC2CCCCC2)n1 75612635 RIMPKILRMCTJGM-OCCSQVGLSA-N 348.468 4.103 30 40 EIEB COc1ccccc1NC(C)=C1C(=O)CC(c2ccccc2)CC1=O 100557683 VBDYUYVCODLQFF-UHFFFAOYSA-N 335.403 4.097 30 40 EIEB C=CCOc1c(I)cc(C(C)(C)C)cc1C#N 225292923 UNLZGVRSSKHEBQ-UHFFFAOYSA-N 341.192 4.025 30 40 EIEB CC(=O)O[C@@H]1CC[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@H]1CCC(=O)C=C1C[C@H]3C 263599357 IVCRCPJOLWECJU-IUSRXYHMSA-N 330.468 4.306 30 40 EIEB C#CCOc1ccc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc1 408557008 LLVUMYOUISTSGB-GOSISDBHSA-N 343.835 4.131 30 40 EIEB N#Cc1cc(C(=O)NC2(c3cccc(Cl)c3)CC2)ccc1Cl 538684962 VPAOACGVZAFWLW-UHFFFAOYSA-N 331.202 4.284 30 40 EIEB N#Cc1ccc(NC(=O)COc2ccccc2Cc2ccccc2)cc1 3323389 GGLABJIGCKOAQV-UHFFFAOYSA-N 342.398 4.167 30 40 EIEB C=CCn1c(C)cc(C2=NN=C(Nc3ccc(F)cc3)SC2)c1C 7007851 BYFNSKGYRNDWSW-UHFFFAOYSA-N 342.443 4.349 30 40 EIEB COC(=O)c1ccccc1/C=C1/Cc2ccc3c(c2C1=O)CCCC3 16958680 BAQAPUWGGVBWDQ-ATVHPVEESA-N 332.399 4.174 30 40 EIEB N#Cc1cccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)c1 31157761 MMYDAGVIUZUISE-UHFFFAOYSA-N 340.426 4.443 30 40 EIEB N#Cc1cccnc1Oc1ccc(NC(=O)c2cccc(F)c2)cc1 40106955 LTWKZKVWFDZZHO-UHFFFAOYSA-N 333.322 4.137 30 40 EIEB O=C1C=C(Nc2cc(Cl)c(O)c(Cl)c2)C(=O)c2ccccc21 101415493 XKRUCVBWTVRNCH-UHFFFAOYSA-N 334.158 4.074 30 40 EIEB CCCCOc1ccc(NC(=O)[C@](C)(CCCC)OC)c(C#N)c1 225800655 AZIRHOJMZHZPPK-IBGZPJMESA-N 332.444 4.271 30 40 EIEB Fc1ccc(/N=C/c2ccc(N3CCOCC3)c(F)c2)cc1Cl 409136883 VJTMIPITPCLLFW-SRZZPIQSSA-N 336.769 4.205 30 40 EIEB O=C(c1cc(F)c(F)c(F)c1)C(F)(F)C(F)(F)C(F)(F)F 575359187 XOHUXEUVBHVVER-UHFFFAOYSA-N 328.105 4.120 30 40 EIEB CC(=O)c1ccc(/N=C/c2ccc(Br)c([N+](=O)[O-])c2)cc1 62182 KTSPWFNOKRHHKP-RQZCQDPDSA-N 347.168 4.311 30 40 EIEB COc1ccc(/C=N/c2oc(C)c(C)c2C#N)cc1Br 5537586 ONLSFBFJPCHFJE-QGMBQPNBSA-N 333.185 4.290 30 40 EIEB N#Cc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)c(F)c1 9141205 LJSCTPJVTOVVFT-UHFFFAOYSA-N 331.759 4.213 30 40 EIEB CCOc1ccc(Cl)cc1/C=N\OCC(=O)Nc1ccc(C)cc1 34795410 GQVAZQNHRHMMOQ-JAIQZWGSSA-N 346.814 4.036 30 40 EIEB Cc1nc(C)c(C(=O)Nc2ccccc2S[C@H](C)CC#N)s1 66802413 GEBPMMWJLUHANK-SNVBAGLBSA-N 331.466 4.407 30 40 EIEB CCc1nc([C@H](C#N)C(=O)[C@@H]2C[C@@H]2c2cccc(F)c2)sc1C 95956290 GHPXIFAEBKBZEL-RBSFLKMASA-N 328.412 4.133 30 40 EIEB CCCCCCCCN1COC[C@H](COc2ccccc2C)OC1 104240567 FKTQSAYXTSTDBJ-LJQANCHMSA-N 335.488 4.367 30 40 EIEB Cc1cc(C)cc(COc2ccc(/C=N/O)cc2Br)c1 408944973 VQAHTMRSFSPOGW-GIJQJNRQSA-N 334.213 4.453 30 40 EIEB CN(C)c1ccc(N/C=C/C(=O)c2cccc(Br)c2)cc1 409056695 SSDMMAQMXLHAGH-ZHACJKMWSA-N 345.240 4.324 30 40 EIEB CC(C)[C@](C)(C#N)NC(=O)[C@H](C)SC1=Nc2ccccc2CS1 12781030 PPAFTIFTZXTVKH-SJCJKPOMSA-N 347.509 4.097 30 40 EIEB COc1cc(C)ccc1C(=O)/C=C/c1cc(Cl)c(O)c(OC)c1 13018142 ZXLNZGKMQQBQGV-FNORWQNLSA-N 332.783 4.267 30 40 EIEB CCCCc1nc(N)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c1CCC 19832277 MKPZFDNHQCOHOJ-UHFFFAOYSA-N 338.411 4.406 30 40 EIEB CO[C@@H](C(=O)Nc1ccccc1SC[C@H](C)C#N)c1ccccc1 69581099 KCIHZVZIDNFLIR-RDTXWAMCSA-N 340.448 4.265 30 40 EIEB Cc1oc(-c2ccccc2)nc1C(=O)Nc1cc(C#N)cn1C(C)(C)C 84052418 RIOHEVRPYGENEZ-UHFFFAOYSA-N 348.406 4.331 30 40 EIEB CCN(C(=O)[C@H](C)Oc1ccc(C)cc1)c1ccc(C#N)c(Cl)c1 89969433 DUGRMQMIOOKQDH-AWEZNQCLSA-N 342.826 4.341 30 40 EIEB COc1cc(OC)c(/N=C/c2cc(Cl)ccc2O)cc1Cl 100037420 XNISEIWKUKATAV-QGMBQPNBSA-N 326.179 4.467 30 40 EIEB Cc1ccccc1N/C=C(/C(=O)c1cccs1)C(=O)C(F)(F)F 100560900 YTYWXNGNEQDQOX-LUAWRHEFSA-N 339.338 4.367 30 40 EIEB Cc1ccc(C(=O)O)cc1-c1ccc(/C=N/c2ccc3c(c2)OCO3)o1 408910924 MAFWOUDUIXMZHP-UFFVCSGVSA-N 349.342 4.433 30 40 EIEB Cc1cc(Nc2cccc(N(C)C)c2)n2c(nc3ccccc32)c1C#N 62151 VZYRGLGSUCOTCB-UHFFFAOYSA-N 341.418 4.477 30 40 EIEB Cc1ccc(C(=O)O/N=C(\N)C(c2ccccc2)c2ccccc2)cc1 14074967 DUHDIVYUNPEYTJ-UHFFFAOYSA-N 344.414 4.256 30 40 EIEB Fc1c(F)c(F)c(N/N=C\c2ccnc3ccccc23)c(F)c1F 36038142 VQBGSBVVGUUAEJ-FINSYCMTSA-N 337.251 4.376 30 40 EIEB N#CC1CCN(C(=O)Nc2ccccc2Oc2cccc(F)c2)CC1 69633180 GYVDZHCUXBXOSH-UHFFFAOYSA-N 339.370 4.385 30 40 EIEB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccccc1SCCC#N 95953580 AGNSDHYICSIPER-CYBMUJFWSA-N 344.411 4.237 30 40 EIEB CCn1nc(C)c(/N=C/c2ccc(N(C)C)c(Br)c2)c1C 100297461 OZTGBKSTTUAZFK-VCHYOVAHSA-N 349.276 4.099 30 40 EIEB C=CCN(CC=C)C(=O)c1ccc2[nH]c3nc4ccccc4nc3c2c1 104563031 VCZDSWYCWCSYCE-UHFFFAOYSA-N 342.402 4.079 30 40 EIEB C=CCSc1ccccc1C(=O)Nc1ccc(OC)cc1OC 219797530 ITAWKWGERTXVNL-UHFFFAOYSA-N 329.421 4.234 30 40 EIEB C=CCOc1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1 225305600 MMGNNZWENHCPLD-UHFFFAOYSA-N 332.856 4.391 30 40 EIEB N#Cc1ccc(NCCc2nc3ccccc3[nH]2)cc1C(F)(F)F 574058031 PTWJUMULQWAKCE-UHFFFAOYSA-N 330.313 4.108 30 40 EIEB CC1=Nc2ccccc2/C1=N\NC1=C(C)[C@H](C)[C@H](c2ccccc2)C1=O 1554504437 QNKCKDNZQDLCAM-ORSSQGQASA-N 343.430 4.363 30 40 EIEB NC(=O)c1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1 293775 NYPSKVBOTLOMNX-OEAKJJBVSA-N 330.387 4.115 30 40 EIEB CCC(C)(CC)[C@](O)(C#CC[N+]1(C)CCCCC1)c1ccccc1 2286397 ZAWHMNZRTCZRQX-QFIPXVFZSA-N 328.520 4.334 30 40 EIEB COc1cc(/C=C/C(=O)c2ccc(C)cc2C)cc(OC)c1OC 4276692 MLBHSSJSUDATFI-VQHVLOKHSA-N 326.392 4.225 30 40 EIEB Cn1c(-c2cccc(O)c2)cs/c1=N/N=C/c1ccccc1Cl 4453592 MWJFPKRKQMZJRP-HPCQOMFASA-N 343.839 4.047 30 40 EIEB C(=N/Nc1nncc(-c2ccccc2)n1)\c1ccc2ccccc2c1 5378801 BLGKORKZCFZPSW-FYJGNVAPSA-N 325.375 4.138 30 40 EIEB COc1cc(Cl)cc(/C=N/c2cccc(NC(=O)C(C)C)c2)c1O 5841359 CAUNBWYKWBZRDB-KEBDBYFISA-N 346.814 4.399 30 40 EIEB C=CCN(Cc1cccs1)C(=O)CSCc1ccc(C#N)cc1 47981775 CLTNXDDGCCAHIJ-UHFFFAOYSA-N 342.489 4.068 30 40 EIEB C[C@@H](NC(=O)N(Cc1ccccc1)CC(F)F)c1ccc(C#N)cc1 95413285 UFUYKNRDACFKJT-CQSZACIVSA-N 343.377 4.096 30 40 EIEB COc1cc(C)c(C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1C 575358410 SRGQTGHNZVGJMF-UHFFFAOYSA-N 332.215 4.328 30 40 EIEB N#Cc1cccc(C2(c3nc(Cc4cccc(F)c4)no3)CCC2)c1 1616043806 LKBBFTAWJIGYKT-UHFFFAOYSA-N 333.366 4.141 30 40 EIEB CC1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#CCN3CCCC3)CC[C@H]21 2110267 JBOGVOUBSNYXLL-UZKOGDIHSA-N 339.479 4.183 30 40 EIEB biogenic N#CC(C#N)[C@H](c1ccc(Cl)cc1)c1c(O)n[nH]c1-c1ccccc1 4813418 WMWLHSODLDXLIS-INIZCTEOSA-N 348.793 4.231 30 40 EIEB CC(C)(C)[C@@H]1CC/C(=N/OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C#N)C1 11916327 UMNUGGQOIYNLFJ-RFLJKCSHSA-N 343.383 4.094 30 40 EIEB CCOC(=O)c1ccc(Nc2c(C#N)cnc3c(OC)cccc23)cc1 16840747 OJHJVKIUDCHGRX-UHFFFAOYSA-N 347.374 4.035 30 40 EIEB C=CCOc1ccc(NC(=O)[C@@H](CC)Oc2cccc(OC)c2)cc1 30865335 CSLXECLGBILVTD-LJQANCHMSA-N 341.407 4.056 30 40 EIEB C[C@H](CC#N)Sc1ccccc1NCC(=O)Nc1ccccc1 66861208 KKPMFSDNCKFJBW-CQSZACIVSA-N 325.437 4.131 30 40 EIEB CCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCC(C)C)cc1C#N 225820720 FRSHFXDLRUWFNF-FQEVSTJZSA-N 346.471 4.373 30 40 EIEB CCCOC1(C(=O)Nc2ccc(OCC(C)C)cc2C#N)CCCC1 225850857 IWVPBMTUFISIOQ-UHFFFAOYSA-N 344.455 4.271 30 40 EIEB C=C1C(=O)O[C@H]2C=C(C)CCC=C(C(=O)O)CCC=C(C)CC[C@@H]12 299807742 SORYERHBQFTRIK-ROUUACIJSA-N 330.424 4.342 30 40 EIEB biogenic,in-vitro Cc1ccc(S(=O)(=O)OC[C@@H](c2ccccc2)C(F)(F)F)cc1 1728931 OHZIEFTXKCAXKT-HNNXBMFYSA-N 344.354 4.046 30 40 EIEB N#Cc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cccs2)cc1 3253040 LKJQCSGJUPWUBT-ZBJSNUHESA-N 343.411 4.227 30 40 EIEB CCn1c(SCCC#N)nnc1-c1ccc(Cl)cc1Cl 3353531 XOWVJWATXYMFFS-UHFFFAOYSA-N 327.240 4.278 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2cccs2)C[C@@H]1c1ccccc1 4119636 MFZHTTMGYRNZIK-QAPCUYQASA-N 326.417 4.067 30 40 EIEB C[C@H](C#N)Sc1nnc(-c2ccccc2F)n1Cc1ccccc1 4244421 UOTFIAOKKCRXSR-CYBMUJFWSA-N 338.411 4.137 30 40 EIEB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Oc2ccc(C#N)cc2Cl)c1C 9512991 OLNRCDXPYMSDHC-GFCCVEGCSA-N 344.798 4.009 30 40 EIEB S=C(N/N=C/c1ccc2ncccc2c1)Nc1cccc(Cl)c1 13998697 OMYYOJLTWGYKHZ-RGVLZGJSSA-N 340.839 4.209 30 40 EIEB N#Cc1c(NC(=O)c2cnc3ccccc3n2)sc2c1CCCCC2 60666776 WXJRYBBDDTXWSZ-UHFFFAOYSA-N 348.431 4.084 30 40 EIEB C/C(=N\c1ccccc1Cl)c1c(O)c2ccccc2n(C)c1=O 101161202 MQLRCOQUNQXJPX-RGVLZGJSSA-N 326.783 4.038 30 40 EIEB N#C[C@@H](C(=O)CCCc1c[nH]c2ccccc12)C(=O)c1cccs1 103259736 CPMQZTICICCINP-HNNXBMFYSA-N 336.416 4.144 30 40 EIEB CCCCC[C@@](C)(OC)C(=O)Nc1ccc(OC(C)C)cc1C#N 225802880 UODCAWZCDNIQOJ-LJQANCHMSA-N 332.444 4.269 30 40 EIEB Cc1cc(/C=N/Nc2nc3ccccc3[nH]2)c(C)n1-c1ccccc1 408586035 AUCPPVLYAYZACO-FYJGNVAPSA-N 329.407 4.416 30 40 EIEB COc1ccc(-c2c(-c3ccccc3)c(C)[nH]c(=N)c2C#N)cc1C 408981136 UTPHZNWMRYHBGD-UHFFFAOYSA-N 329.403 4.325 30 40 EIEB CCCCCCCC(=O)N1c2ccc(C)cc2[C@@H]2CN(C)CC[C@@H]21 1753154 CHHJWGCLCMHHJB-ICSRJNTNSA-N 328.500 4.490 30 40 EIEB biogenic O=C1/C(=N/Nc2cccc(Br)c2)Sc2ccccc21 4996948 IEWKJEJXOHFGBX-VKAVYKQESA-N 333.210 4.163 30 40 EIEB N#Cc1ccc(CSc2nc(C3CC3)n(-c3ccccc3)n2)cc1 6549792 SPIUXDJXELGTHE-UHFFFAOYSA-N 332.432 4.309 30 40 EIEB CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(OC(F)F)cc2)c1 7743976 SWEZICBKKMILKD-JXMROGBWSA-N 331.318 4.143 30 40 EIEB N#CCc1ccc(NC(=O)CSCc2ccccc2Cl)cc1 15029855 IECBYHICLNSOJL-UHFFFAOYSA-N 330.840 4.278 30 40 EIEB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(CC#N)cc1 19931776 ARGVZYFZHCJPCW-MRXNPFEDSA-N 328.799 4.202 30 40 EIEB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C[C@@H](C#N)CCC#N 25231442 QFWFUSDQZSTXQQ-CQSZACIVSA-N 327.815 4.475 30 40 EIEB CN(C)c1ccc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1 39359631 FMTAYPVVERHHOC-IBGZPJMESA-N 336.435 4.294 30 40 EIEB CCOc1ccc(C(=O)/C=C/c2cc(Br)ccc2O)cc1 72332968 HNHWZMNPBUHDCE-WEVVVXLNSA-N 347.208 4.450 30 40 EIEB Cc1ccoc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409283928 QQWJTLQPZYYIKS-UHFFFAOYSA-N 335.407 4.228 30 40 EIEB CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@@H]2c1ccccc1C(F)(F)F 1424262 QPBOUTDSIJYZAY-LLVKDONJSA-N 338.325 4.379 30 40 EIEB COC(=O)c1ccc(CO/N=C/c2ccc(Cl)cc2Cl)cc1 3321263 FOIBNRDSDGSYEH-DJKKODMXSA-N 338.190 4.331 30 40 EIEB O=[N+]([O-])c1cccc(/C=N/OCc2c(Cl)cccc2Cl)c1 6231689 HHYIONOMJMUBRH-CAOOACKPSA-N 325.151 4.452 30 40 EIEB CCCCC[C@H](O)/C=C/[C@@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O 13537587 UQOQENZZLBSFKO-YQGAQKBJSA-N 334.456 4.056 30 40 EIEB C#CCOc1ccc([C@@H]2CC(O)=Nc3c2ncn3-c2ccccc2)cc1 31819523 CBCYFHMZWJTVLR-SFHVURJKSA-N 343.386 4.008 30 40 EIEB CC(C)(C)C[C@@H](NC(=O)N1CCC(C#N)CC1)c1ccc(F)cc1 71857272 GXULTXWHPIAXNQ-QGZVFWFLSA-N 331.435 4.248 30 40 EIEB C=CCOc1cc(C(=O)NCc2ccccc2F)cc2occc12 72240227 JZYMXRKOSHFWTI-UHFFFAOYSA-N 325.339 4.067 30 40 EIEB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccc(CC#N)cc1 225194338 FDHNXCBWFOWIIM-OAHLLOKOSA-N 334.419 4.037 30 40 EIEB O=C1CC(c2ccccc2)CC(=O)C1=CNc1cccc(Cl)c1 226395 YBOZAVMMHVQXGU-UHFFFAOYSA-N 325.795 4.352 30 40 EIEB C=CCNC(=S)N(Cc1ccccc1)Cc1ccccc1Cl 3043540 YZYIZCMCIQYRKW-UHFFFAOYSA-N 330.884 4.403 30 40 EIEB COc1cccc(C(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)c1 7742363 OAJUTPLJYVDOHZ-OUKQBFOZSA-N 332.403 4.394 30 40 EIEB COc1ccccc1/C=C/c1nc(C#N)c(N2C[C@@H](C)C[C@H](C)C2)o1 8535501 GKEPKXMMECDKKN-JJGIJDNGSA-N 337.423 4.208 30 40 EIEB COc1ccc2c(c1)C(=O)/C(=C\c1ccc(C(F)(F)F)cc1)CO2 58201502 DNIIQZNFDCMWLD-WQLSENKSSA-N 334.293 4.373 30 40 EIEB COCCN(CC(C)C)C(=O)Nc1ccccc1SC[C@@H](C)C#N 69813354 QJKLHCKNNPHBPL-HNNXBMFYSA-N 349.500 4.075 30 40 EIEB Cc1ccc(-c2ncc(C(=O)[C@@H](C#N)c3ccccn3)s2)c(C)c1 69846738 VPEGVODLZSBAFI-HNNXBMFYSA-N 333.416 4.312 30 40 EIEB N#C[C@H](NC(=O)c1ccccc1Br)c1cccc(Cl)c1 75138023 MWZBLTVOYVLQSC-AWEZNQCLSA-N 349.615 4.097 30 40 EIEB Cc1ccc(CNc2oc(COc3ccc(C)cc3)nc2C#N)cc1 108081 IUYBJCJAYHYYCS-UHFFFAOYSA-N 333.391 4.354 30 40 EIEB Cc1cc(OCCCCOc2ccc(C#N)cc2)ccc1[N+](=O)[O-] 1749571 YAARDHUAQHWZFX-UHFFFAOYSA-N 326.352 4.013 30 40 EIEB Cc1ccc(-n2c(S[C@@H](C)C#N)nc3ccccc3c2=O)c(C)c1 3463568 FKHMQPWSPUFWTL-AWEZNQCLSA-N 335.432 4.007 30 40 EIEB C=CCn1c([C@@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)nc2ccccc21 4033525 HGBZWKXDWCLHIN-QGZVFWFLSA-N 345.446 4.360 30 40 EIEB N#Cc1ccc(CSc2nccc(-c3ccc4c(c3)OCO4)n2)cc1 9970842 WPZLYPORVLEEEF-UHFFFAOYSA-N 347.399 4.036 30 40 EIEB COc1ccc([C@H]2C[C@H]2/C(C)=N/OC(=O)c2ccc(F)cc2)cc1 12350587 JSTWPIVFSOQCCS-QPMAMFFCSA-N 327.355 4.171 30 40 EIEB N#Cc1ccc(/C=C/C(=O)Nc2ccccc2N2CCCCC2)cc1 12533482 HFLYIGIEUABZPC-OUKQBFOZSA-N 331.419 4.200 30 40 EIEB N#CC1(NC(=O)CNc2cccc(Cl)c2Cl)CCCCCC1 32906664 VSLSQDILUKEOFA-UHFFFAOYSA-N 340.254 4.138 30 40 EIEB COc1ccc(-n2cccc2/C=N/c2ccc(NC(C)=O)cc2)cc1 408859821 ZMJAIXMCPDQSRQ-KGENOOAVSA-N 333.391 4.195 30 40 EIEB O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(Cl)c(Cl)c1)OCO2 61739 KYANNBCFAOBECS-UBKPWBPPSA-N 339.134 4.381 30 40 EIEB O=C(O)c1cc(/N=C/c2cccn2-c2ccc(Cl)cc2)ccc1O 4738520 KCDMRKSZALHZEL-RGVLZGJSSA-N 340.766 4.285 30 40 EIEB O=C1/C(=C/c2ccccc2I)Cc2ccccc21 6890475 HJMPLYDZQIKVBS-JLHYYAGUSA-N 346.167 4.114 30 40 EIEB N#Cc1ccc(Oc2ccccc2N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 18094073 UVBIZGSKIDMXEZ-IRXDYDNUSA-N 346.386 4.030 30 40 EIEB C=CCOc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1 30553595 XVWBKCNHBICTPS-UHFFFAOYSA-N 335.325 4.200 30 40 EIEB CC(C)n1ccnc1CNc1cccc(Oc2ccc(C#N)cn2)c1 95965297 ABWQWPOXBUZPPB-UHFFFAOYSA-N 333.395 4.135 30 40 EIEB Cc1cccc(CN2C(=O)S/C(=C/c3ccc(C#N)cc3)C2=O)c1 214598467 OBHDJSBKYXSYEK-LICLKQGHSA-N 334.400 4.103 30 40 EIEB Cc1oc2cc(OCC#N)ccc2c(=O)c1-c1ccc(Cl)cc1 2423980 BOAMSBRLPACUMH-UHFFFAOYSA-N 325.751 4.324 30 40 EIEB biogenic COc1ccc([C@H](C#N)N2N=C(C)C[C@@H]2c2ccccc2)cc1OC 3902326 VEBXWEIDCNURCO-MSOLQXFVSA-N 335.407 4.091 30 40 EIEB C(=N/N(Cc1ccccc1)c1ccccc1)\c1ccc2c(c1)OCCO2 5505281 NIGNNSUOKFZNFR-XQNSMLJCSA-N 344.414 4.499 30 40 EIEB C=CCSc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2 18143495 VJFAVLSLNZJJPJ-UHFFFAOYSA-N 338.476 4.473 30 40 EIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)CC#N 36383718 INRPBWOOOGNJSE-SJFWLOONSA-N 327.468 4.163 30 40 EIEB CCn1ccc2ccc(NC(=O)N(CCC#N)Cc3ccco3)cc21 95426830 HPWIUYSZAHONFE-UHFFFAOYSA-N 336.395 4.202 30 40 EIEB Cc1ccc(-c2nn(C[C@H](C#N)CCC#N)cc2Br)cc1 95438889 HLQQLLIEFAHXHF-ZDUSSCGKSA-N 343.228 4.065 30 40 EIEB Cc1cc(/N=C/c2ccc(OCC(=O)OC(C)C)cc2)ccc1F 107600533 MLLSNUXCLXRPIR-SRZZPIQSSA-N 329.371 4.215 30 40 EIEB C#CCOC(=O)c1cc(Cl)c2[nH]c(-c3ccc(Cl)cc3)nc2c1 216922280 RPHVNZVMMMGWTH-UHFFFAOYSA-N 345.185 4.327 30 40 EIEB C=CCOc1cccc(NC(=O)CCCOc2ccc(OC)cc2)c1 408705632 KGKOPLQRBXEEMU-UHFFFAOYSA-N 341.407 4.058 30 40 EIEB O=[N+]([O-])c1ccc(Cl)c(/C=N/Nc2ccc3ccccc3n2)c1 4608112 LWYTWTHQCONFED-VCHYOVAHSA-N 326.743 4.242 30 40 EIEB Cc1sc(NC(=O)c2ccc(Br)cc2)c(C#N)c1C 5144831 NPJJMXYZGHJWFP-UHFFFAOYSA-N 335.226 4.251 30 40 EIEB C#CCn1c(SCCOc2ccc(CC)cc2)nc2ccccc21 12062338 ZFENUOLBQMYLJG-UHFFFAOYSA-N 336.460 4.403 30 40 EIEB CCOc1ccc2c(c1)O/C(=C\c1cn(C)c3ccc(OC)cc13)C2=O 28182468 VTNGQSWFEYDTDR-UKWGHVSLSA-N 349.386 4.202 30 40 EIEB COc1ccc2c(c1)CCC/C2=N/OCc1ccc(-n2cccn2)cc1 89467181 WOSQXHSWPUBKSN-LNVKXUELSA-N 347.418 4.138 30 40 EIEB CC[C@@H](C)Oc1ccc(NC(=O)C2(OC)CCC(C)CC2)c(C#N)c1 225811131 VFXLDMJWHSGXRE-RDYUPDBUSA-N 344.455 4.269 30 40 EIEB CCCC(=NOCC)C1=C(O)C[C@H]([C@H]2CCCSC2)CC1=O 299888355 GGWHBJGBERXSLL-STQMWFEESA-N 325.474 4.113 30 40 EIEB C=CCOc1ccc(NC(=O)CCCOc2ccc(OC)cc2)cc1 408705284 BEMRXVNWCYXIAK-UHFFFAOYSA-N 341.407 4.058 30 40 EIEB COc1ccccc1OCc1nc(C#N)c(NCc2ccc(C)cc2)o1 108125 JMIURZFZVOTHOX-UHFFFAOYSA-N 349.390 4.054 30 40 EIEB Cc1cccc(OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 947393 BCCBERJTVWPMGY-CYBMUJFWSA-N 340.448 4.071 30 40 EIEB C=CCNC(=O)Cc1sc(-c2ccccc2)nc1-c1ccccc1 3047470 BYBANIBAIBUQHJ-UHFFFAOYSA-N 334.444 4.322 30 40 EIEB COc1ccc(C(C)=O)cc1CO/N=C/c1ccc(OC(F)F)cc1 5349289 CKEILRWYUISOHS-UFFVCSGVSA-N 349.333 4.050 30 40 EIEB CCCn1nc2ccccc2c1[P+](C)(N(CC)CC)N(CC)CC 5573109 ASECILSYWLSCQA-UHFFFAOYSA-N 349.483 4.233 30 40 EIEB CCC/C(=N\OCC)C1=C(NC)C[C@@H](C[C@H](C)SCC)CC1=O 19205040 SQEAOKOZEMBNFO-WPXCHONJSA-N 340.533 4.163 30 40 EIEB COc1ccc(C(=O)/C=C\c2ccccc2Br)c(O)c1 32265724 QPKNQRYYKWUMST-TWGQIWQCSA-N 333.181 4.059 30 40 EIEB N#C[C@@]1(c2nc3ccccc3[nH]2)Cc2c(F)cccc2N2CCCC[C@H]21 52538838 JRVYXULFWFUGEN-FPOVZHCZSA-N 346.409 4.079 30 40 EIEB COC(=O)Nc1cccc(NCc2ncc(-c3ccc(C#N)cc3)o2)c1 72911783 MYMNXIKOPOYRGH-UHFFFAOYSA-N 348.362 4.004 30 40 EIEB C#CCC[C@@H](CC)OC(=O)c1csc(Cc2ccccc2F)n1 84727828 PXAMGMHUIFZIFJ-CQSZACIVSA-N 331.412 4.222 30 40 EIEB CC(C)(C#N)CCCn1ccc2ccn(Cc3ccccc3)c2c1=O 89761667 NLKCKLRBOHVYQI-UHFFFAOYSA-N 333.435 4.181 30 40 EIEB C=C(C)CN(CC)C(=O)Nc1cccc(Oc2ccc(C#N)cn2)c1 95401068 FDVYLOFCSCJUBY-UHFFFAOYSA-N 336.395 4.175 30 40 EIEB C[C@H](C#N)CNC(=O)Nc1ccccc1SCc1ccsc1 95410839 DFBKEVFPSGVBPE-GFCCVEGCSA-N 331.466 4.322 30 40 EIEB C=CCN(c1c(C)cc(C)cc1C)S(=O)(=O)c1ccc(F)cc1 224917539 NSGBMUMPHCOOBQ-UHFFFAOYSA-N 333.428 4.132 30 40 EIEB CO[C@]1(C(=O)Nc2ccc(OCC(C)C)cc2C#N)CCC[C@@H](C)C1 225809467 ZEHNRKZVKJLDKQ-FOIQADDNSA-N 344.455 4.127 30 40 EIEB COCCC(O)=Nc1ccccc1NC(=O)c1ccc2ccccc2n1 330032048 HMGAMMGVLQTKRY-UHFFFAOYSA-N 349.390 4.112 30 40 EIEB C=C(C)Cn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21 1889061979 MDRQUWNVTCLYGU-UHFFFAOYSA-N 335.378 4.256 30 40 EIEB CCOc1cc(C#N)c(NC(=O)c2cccc(Cl)c2)cc1OCC 1075555 WZAJBHAJSVSEOS-UHFFFAOYSA-N 344.798 4.261 30 40 EIEB CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@@H]2c1ccc(C(F)(F)F)cc1 1422987 HCPONFOALFDDNU-GFCCVEGCSA-N 338.325 4.379 30 40 EIEB C=CCNCc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1 8470236 PPPSAWJBINFYRA-UHFFFAOYSA-N 335.806 4.342 30 40 EIEB N#Cc1nc(-c2cccc3ccccc23)oc1NCCCn1ccnc1 8642876 CWLLKDPWAYWNOH-UHFFFAOYSA-N 343.390 4.065 30 40 EIEB C=CCN1C(=O)/C(=C\c2ccc(OC)c3ccccc23)SC1=S 15011540 CKEFHOGKZBTQKQ-LFIBNONCSA-N 341.457 4.236 30 40 EIEB C[C@H](Nc1cccc(F)c1C#N)c1ccc(NC(=O)NC2CC2)cc1 52313807 SAJRCRAKLOUKSL-LBPRGKRZSA-N 338.386 4.154 30 40 EIEB O/C(=N\c1ncn[nH]1)[C@@H](Sc1ccc(F)cc1)c1ccccc1 71883641 IQOHGBOWHDQXDX-AWEZNQCLSA-N 328.372 4.065 30 40 EIEB CCSc1ccccc1OCc1nnc(-c2ccc(C#N)cc2)o1 96484710 VEISBPJTTVWGDI-UHFFFAOYSA-N 337.404 4.299 30 40 EIEB Clc1ccc(/N=C\c2ccc(N3CCOCC3)o2)c(Cl)c1 409010934 GIJJJFUXQWFAEQ-ZDLGFXPLSA-N 325.195 4.174 30 40 EIEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2cc(Cl)ccc2C)c1O 295829 GNGUMSSCUYJLPI-GIJQJNRQSA-N 334.759 4.412 30 40 EIEB CC1(C)CC(=O)C(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)C1 3066867 KLKPTPGPZWKOOR-UHFFFAOYSA-N 339.347 4.196 30 40 EIEB CCOc1ccc2c(c1)S/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O 5553391 JSIWAMCNDGLLKV-SXGWCWSVSA-N 327.361 4.323 30 40 EIEB Cc1c(O)c2c(c(C(=O)/C=C/c3ccccc3)c1O)OC(C)(C)C=C2 14652075 ADEFODYSLAAMOM-MDZDMXLPSA-N 336.387 4.487 30 40 EIEB biogenic,in-vitro Cc1ccc(-c2nc(C#N)c(NC[C@H](c3ccccc3)N(C)C)o2)cc1 27990712 OLLQLCDRNHMWCR-LJQANCHMSA-N 346.434 4.237 30 40 EIEB Cc1nc(C)c(C(=O)Nc2ccccc2S[C@@H](C)CC#N)s1 66802412 GEBPMMWJLUHANK-JTQLQIEISA-N 331.466 4.407 30 40 EIEB Cc1ncc(C(=O)[C@H](C#N)c2nc3cc(Cl)ccc3s2)s1 71803811 BUELBKBTAYJTJR-VIFPVBQESA-N 333.825 4.205 30 40 EIEB CCCCC[C@](C)(OC)C(=O)Nc1ccc(OCCC)cc1C#N 225802842 HWBDOQFXGLFVPL-IBGZPJMESA-N 332.444 4.271 30 40 EIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNC4CCCCC4)[C@H]3C[C@H]12 4028794 BLORDSDBDWOJGA-DRJBRKBZSA-N 331.500 4.223 30 40 EIEB biogenic COc1ccc(/C=N/NCc2c(Cl)cccc2Cl)c(OC)c1 9195869 BASQRYISDSYBJD-DJKKODMXSA-N 339.222 4.134 30 40 EIEB Cc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=N/c1ccc(O)cc1 12406347 BWMZYJIGHXDPMT-SRHUDTFWSA-N 334.419 4.454 30 40 EIEB CCOc1ccc(/C=C2\C(=O)ON=C2c2ccc(Cl)cc2)cc1 12411675 ASLIHONLRFCLIV-WJDWOHSUSA-N 327.767 4.083 30 40 EIEB Oc1ccccc1/C=N\C(/N=C/c1ccccc1O)c1ccccc1O 17126021 INHDIZFGNSQNTN-BQGZOASHSA-N 346.386 4.040 30 40 EIEB N#Cc1ccc(CN2CCC(CCc3ccc(O)cc3)CC2)c(F)c1 32902733 MBKCZTUEALKFOO-UHFFFAOYSA-N 338.426 4.248 30 40 EIEB C#CCN(Cc1ccc(F)cc1)C(=O)c1cccc(C(F)(F)F)c1 60163564 JWJJHRXHPFRHBR-UHFFFAOYSA-N 335.300 4.120 30 40 EIEB CCc1cc(CC)cc(/C(C)=N/NCc2ccc(OC)c(OC)c2)c1 216059153 FTFDDQDQYCJUNA-HZHRSRAPSA-N 340.467 4.342 30 40 EIEB C=CCN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1cccs1 225129263 IPBNWMGOOWOXOH-UHFFFAOYSA-N 348.276 4.436 30 40 EIEB CC(C)Oc1ccc(CNC(=S)Nc2ccc(CC#N)cc2)cc1 225446211 NRNPSHGABJNAJX-UHFFFAOYSA-N 339.464 4.026 30 40 EIEB O=C(C/C=N/OCc1ccc(F)cc1)c1cc(-c2ccccc2)no1 4084963 RCDILZRPEVSZAL-SRZZPIQSSA-N 338.338 4.256 30 40 EIEB N#Cc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 6849591 YLIBBFYWSUMMAI-UHFFFAOYSA-N 328.371 4.390 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(C)cc2)C[C@@H]1c1cccs1 9576732 FJOOJQWJVYTDCX-APWZRJJASA-N 340.444 4.376 30 40 EIEB CN(C)c1ccc(C(=O)/C=C/c2ccc(O)c(Br)c2)cc1 16391916 MWABIBWSYFIQHQ-YCRREMRBSA-N 346.224 4.117 30 40 EIEB CCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCC)cc1C#N 225846600 FISHPIXGGHDSIB-IBGZPJMESA-N 332.444 4.271 30 40 EIEB C[C@H]1C[C@@H](C)CN(c2c(N)cc(C#N)n2Cc2ccccc2Cl)C1 225867885 JZQKLLVBFRFPSS-OKILXGFUSA-N 342.874 4.126 30 40 EIEB C=CCOc1ccc(NC(=O)CSCc2ccc(C)cc2)cc1 408564960 GVJMVKZIPJZZMQ-UHFFFAOYSA-N 327.449 4.432 30 40 EIEB O=[N+]([O-])c1cc2c(cc1/C=N/c1cc(Cl)cc(Cl)c1)OCO2 297580 WJLOYZSMOCTUTM-UBKPWBPPSA-N 339.134 4.381 30 40 EIEB Cc1cccc([N+](C)(C)CC(=O)O[C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)c1 2292438 BSILEBYFERYZSV-DJPFJPOOSA-N 330.492 4.320 30 40 EIEB O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2C1=O 4790944 KFLIOKJTSVBDDC-GOSISDBHSA-N 345.373 4.127 30 40 EIEB C=CCOc1ccc(NC(=O)[C@H](C)Oc2ccc(C)cc2C)cc1 8041420 OZNNKPIRJIBTEE-INIZCTEOSA-N 325.408 4.274 30 40 EIEB CC[C@H](C)Cc1c(C)sc2nc(SCCCC#N)[nH]c(=O)c12 12747093 LSVZKQVRRWMDDQ-JTQLQIEISA-N 335.498 4.278 30 40 EIEB Cc1cc(C)c2c(c1)c(C)cc1nnc(SC[C@@H](C#N)CCC#N)n12 48310236 RUMFXUFNSASEDI-OAHLLOKOSA-N 349.463 4.343 30 40 EIEB C[C@H](NC(=O)N1CCC(C#N)CC1)c1cc(F)c(Cl)cc1Cl 58217721 LACSVIQBPSSIJX-VIFPVBQESA-N 344.217 4.139 30 40 EIEB N#CCCSc1ccccc1NC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O 95953457 ZIWHRJLLKSSDTC-YIONKMFJSA-N 342.464 4.026 30 40 EIEB COC(=O)c1ccc(C)c(/N=C/c2cccn2-c2ccc(O)cc2)c1 409023483 DYSANTWJSCCQAS-FYJGNVAPSA-N 334.375 4.029 30 40 EIEB C#CCOc1ccc2c(c1)c(C(C)=O)c(C)n2CCc1ccccc1 3255993 MKCQMIUYULHJOF-UHFFFAOYSA-N 331.415 4.407 30 40 EIEB COc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O 5219290 VKLGBMQBIBMWTI-NVNXTCNLSA-N 331.165 4.074 30 40 EIEB biogenic Cc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2OCC#N)cc1 5606363 GRJPBFIFTWJFCK-UHFFFAOYSA-N 325.751 4.324 30 40 EIEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1ccc2ccccc2c1 18219351 IEMLZEMCIBUZFC-LJQANCHMSA-N 344.418 4.089 30 40 EIEB CCCc1nc(N)c(C#N)c(-c2cc([N+](=O)[O-])ccc2Cl)c1CC 20330052 PIZGOEGKQOBQLB-UHFFFAOYSA-N 344.802 4.279 30 40 EIEB Cc1csc([C@H]2CCCCN2C(=O)CCc2ccc(C#N)cc2)n1 72273770 HFIPLJHRUAFBAT-QGZVFWFLSA-N 339.464 4.010 30 40 EIEB C=CCNC(=S)Nc1ccc(Nc2ccc3ccccc3c2)nc1 223921046 LOQPJGLRCFZXAV-UHFFFAOYSA-N 334.448 4.451 30 40 EIEB Brc1cc(/C=N\C2CCCCC2)oc1N1CCCC1 408850439 AETMOWGQUZTISS-BOPFTXTBSA-N 325.250 4.394 30 40 EIEB C[C@@H]1c2c(F)cccc2CCN1c1ccc(C(F)(F)F)c(C#N)n1 558570451 LJCVOMBBYXLGPB-SNVBAGLBSA-N 335.304 4.235 30 40 EIEB Cc1ccc2c(c1)/C(=N/N(c1ccccc1)c1ccccc1)C(=O)N2 4611030 JKBQPMSMXKYLKA-UHFFFAOYSA-N 327.387 4.490 30 40 EIEB Cc1ccc(S(=O)(=O)N/N=C2\CC[C@H](C(C)(C)C)C[C@@H]2C)cc1 6005841 CTEFDTSRFYPZRD-IUTYPILCSA-N 336.501 4.112 30 40 EIEB C/C(=N/OC(=O)COc1ccc(Cl)cc1Cl)c1ccccc1 12362224 FJHSFDSQFMOVGS-ODLFYWEKSA-N 338.190 4.340 30 40 EIEB Cc1ccc(S(=O)(=O)N/N=C2\CC[C@@H](C(C)(C)C)C[C@@H]2C)cc1 38807301 CTEFDTSRFYPZRD-DXNFXHBHSA-N 336.501 4.112 30 40 EIEB Cc1nc([C@@H](C)NC(=O)c2ccccc2-c2ccccc2C#N)cs1 69657307 MPTVLLDFWKQVOT-CYBMUJFWSA-N 347.443 4.481 30 40 EIEB N#CCCSc1ccccc1NC(=O)COc1cccc(Cl)c1 95953486 YKDGSBFHCACOAP-UHFFFAOYSA-N 346.839 4.363 30 40 EIEB N#C[C@H](C(=O)CCCc1c[nH]c2ccccc12)C(=O)c1cccs1 103259734 CPMQZTICICCINP-OAHLLOKOSA-N 336.416 4.144 30 40 EIEB O=C1c2ccccc2C(=O)N1/C(=N\C1CCCCC1)c1ccccc1 104194136 MOVLAJUGIHSQOK-QOCHGBHMSA-N 332.403 4.062 30 40 EIEB CC[C@H](CNC(=S)Nc1ccc(CC#N)cc1)Cc1ccccc1 225630884 HXZGFCPNEVXPKT-INIZCTEOSA-N 337.492 4.308 30 40 EIEB C#CCOc1ccc2ccccc2c1CNc1cccc([N+](=O)[O-])c1 408560266 YHSIFKRJGWEDJG-UHFFFAOYSA-N 332.359 4.372 30 40 EIEB C=C[C@@H](C)N1C(=O)S/C(=C\c2ccc(N3CCCC3)cc2C)C1=O 408961341 RSEFXFCMQUQOTO-MTOJCTJASA-N 342.464 4.206 30 40 EIEB O=C(c1c(F)cc(Br)cc1F)C(F)(F)C(F)(F)F 575243251 ZTRCYBRFQYLFKV-UHFFFAOYSA-N 339.004 4.108 30 40 EIEB C=C(C)Cn1c([C@@H]2CC(=O)N(c3cccc(C)c3)C2)nc2ccccc21 4943162 HDESOYKAJYMBGM-QGZVFWFLSA-N 345.446 4.441 30 40 EIEB C=CCN1C(=O)c2ccccc2N[C@H]1c1cc(Br)cs1 7786411 WKTPXGLSHXJWHA-CQSZACIVSA-N 349.253 4.263 30 40 EIEB C#CCn1c(SCCOc2ccc(Cl)cc2)nc2ccccc21 12062323 ONMZWMVDKPOFDQ-UHFFFAOYSA-N 342.851 4.494 30 40 EIEB N#Cc1ccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1 18115024 JARJHVNHCWDDTM-UHFFFAOYSA-N 347.399 4.124 30 40 EIEB CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC 36079847 ZQBULZYTDGUSSK-QGZVFWFLSA-N 344.492 4.155 30 40 EIEB biogenic,world C[C@H]1c2cc3c(cc2C2(CCCC2)CN1CCCCC#N)OCCO3 60332667 GNWDBEPNQDGHPF-INIZCTEOSA-N 340.467 4.340 30 40 EIEB C=CCNC(=O)Nc1ccc(NCc2cnc(C3CCC3)s2)cc1 96473084 BVEOXZSCCAFXPC-UHFFFAOYSA-N 342.468 4.330 30 40 EIEB CCOc1ccc2c(c1)s/c(=N/N=C\C=C\c1ccccc1)n2C 1504641390 RBCZKDIUJRFWBS-QNTDWBMSSA-N 337.448 4.238 30 40 EIEB C=C(C)COc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3 547684 NIFZHJACPKDYDP-UHFFFAOYSA-N 341.436 4.046 30 40 EIEB CCN1CCN(c2ccc(/N=C/c3ccc(Cl)cc3)cc2)CC1 4739519 WIPICPANFZCRRY-RCCKNPSSSA-N 327.859 4.233 30 40 EIEB N#Cc1ccccc1Sc1ccccc1C(=O)NCCc1ccco1 6668279 SYKSCMREYCELFV-UHFFFAOYSA-N 348.427 4.275 30 40 EIEB CCc1nc(SCCCC#N)nc(N)c1-c1ccc(Cl)cc1 12563812 XQEGLWBXPOJOCT-UHFFFAOYSA-N 332.860 4.337 30 40 EIEB N#Cc1ccc(CSc2nc(-c3ccc(Cl)cc3)n[nH]2)cc1 20763658 BOLBQMMDMJXMJE-UHFFFAOYSA-N 326.812 4.289 30 40 EIEB C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCC1=CCOC1=O 35464898 WTKBZJAWPZXKJU-KJNZLNQQSA-N 346.467 4.202 30 40 EIEB endogenous,in-man C=C(Cl)CS(=O)(=O)Cc1csc(-c2ccccc2Cl)n1 65590490 MHAKVMRRFOOYBD-UHFFFAOYSA-N 348.276 4.131 30 40 EIEB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)CC#N 253498539 INRPBWOOOGNJSE-LEKSSAKUSA-N 327.468 4.163 30 40 EIEB CSc1ccc(NC(=O)Nc2cc(C)n(CCC#N)n2)cc1Cl 275734386 KPEHWLQZTBSXAL-UHFFFAOYSA-N 349.847 4.125 30 40 EIEB C=CCc1c(C)nc(SC)nc1Nc1ccc(C(=O)OCC)cc1 186978 XGAJKRUXCWNVCY-UHFFFAOYSA-N 343.452 4.156 30 40 EIEB N#Cc1ccc(-c2ccc(Cl)cc2)n(Cc2cccc(F)c2)c1=O 1402959 AXPZOCIIBZAOFN-UHFFFAOYSA-N 338.769 4.228 30 40 EIEB C=CCSc1nc(SCC=C)c2cnn(-c3ccccc3)c2n1 2180970 FFQRUDBGGGJGAP-UHFFFAOYSA-N 340.477 4.372 30 40 EIEB O=C(O)c1ccc(N/N=C/C(Br)=C/c2ccccc2)cc1 3175811 IUDAOHGNPUJUAD-FJYMYNMMSA-N 345.196 4.219 30 40 EIEB N#C/C(=N\Nc1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1 6694748 IWJWZZWVRSNAAQ-HYARGMPZSA-N 330.178 4.209 30 40 EIEB CCOc1ccc(/C=N/N(CC)c2cc(C)c(C#N)c(Cl)n2)cc1 12411817 VVRQVGWGWXROLQ-CIAFOILYSA-N 342.830 4.174 30 40 EIEB O=C1Nc2ccc(Br)cc2/C1=N\c1ccccc1Cl 18243717 UJIUVIZIFCQYGP-UHFFFAOYSA-N 335.588 4.175 30 40 EIEB Cc1ccccc1[C@@H](Sc1ncc(C#N)c(N)n1)c1ccccc1 23106289 VAYCZCHOKJWVDM-KRWDZBQOSA-N 332.432 4.121 30 40 EIEB COC(=O)c1ccc(/C=C2/CCc3[nH]c4ccc(F)cc4c3C2=O)cc1 96794582 SVIRSCJMNDZOFK-UVTDQMKNSA-N 349.361 4.306 30 40 EIEB O=C(C(=NNc1ccccc1)C(=O)c1ccccc1)c1ccccc1 101039806 VDXHWPFTLGPVEY-UHFFFAOYSA-N 328.371 4.220 30 40 EIEB CCCCCCCCCCNC(=O)C(=O)Nc1cc(C)ccc1C 408708557 KDGUGPLXGOHIFU-UHFFFAOYSA-N 332.488 4.499 30 40 EIEB COC(=O)c1cccc(/N=C\c2cccn2-c2ccc(OC)cc2)c1 408953892 QLUYVUAVQMOEOW-STZFKDTASA-N 334.375 4.023 30 40 EIEB N#Cc1c(Nc2ccc(F)cc2)sc(C(=O)c2ccccc2)c1N 481889 QAESRWBSGKYIHC-UHFFFAOYSA-N 337.379 4.316 30 40 EIEB CCCCCCCc1nnc(NC(=O)COc2ccccc2)s1 2070241 MVPOKHOIYCKZGI-UHFFFAOYSA-N 333.457 4.069 30 40 EIEB C=CCOc1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1 8104563 FCWKAGNORSDEAK-ZDUSSCGKSA-N 331.799 4.311 30 40 EIEB O=C1Oc2ccccc2C(=O)/C1=C\Nc1cc(Cl)cc(Cl)c1 16524230 CPSWJLKUKMPRKV-MDWZMJQESA-N 334.158 4.091 30 40 EIEB COC(=O)/C=C/SC(=S)[C@@H]1CCC/C1=N/C1CCCCC1 17109212 MPMSPCBRWHNLJI-QEOLOOMLSA-N 325.499 4.308 30 40 EIEB C[C@@H](Oc1cccc(Cl)c1)/C(O)=N/c1nc(-c2ccccc2)n[nH]1 25156160 MIXOHPZCHZHHDN-LLVKDONJSA-N 342.786 4.181 30 40 EIEB C=C(C)COc1cccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)c1 219782393 IJYBLIIBQJUILJ-UHFFFAOYSA-N 326.352 4.110 30 40 EIEB COc1cc(/C=N/c2cc(Cl)ccc2C)ccc1O[C@H](C)C(=O)O 409011998 IIVWHJHPZSUXTD-HMASQMOLSA-N 347.798 4.260 30 40 EIEB CCN1C(=O)/C(=N/c2ccc(C)cc2)c2cc(Br)ccc21 409192309 CFPKHSPPRPJTRA-KNTRCKAVSA-N 343.224 4.245 30 40 EIEB Cc1nn2cc(C#N)c(-c3ccc(F)cc3)nc2c1-c1ccccc1 2221660 WZDQULFSPSYVQO-UHFFFAOYSA-N 328.350 4.383 30 40 EIEB C#C[C@@]1(O)CC[C@H]2[C@H]3CCC4=Cc5oncc5C[C@]4(C)[C@@H]3CC[C@@]21C 4029101 POZRVZJJTULAOH-MKXNZWAPSA-N 337.463 4.221 30 40 EIEB O=C(/C=C/c1ccsc1)C[C@](O)(c1ccccc1)C(F)(F)F 4599440 OHADLNDOWIELOA-LFAOLKIESA-N 326.339 4.171 30 40 EIEB COc1ccc(C(=O)/C=C/c2ccccc2OC(F)F)cc1OC 5129345 KOLBDNXZOQBKRE-VQHVLOKHSA-N 334.318 4.201 30 40 EIEB Cc1cc(N[C@@H](C)c2ccccn2)n2c(nc3ccccc32)c1C#N 12629757 MQEJJVQXOXGDBQ-AWEZNQCLSA-N 327.391 4.236 30 40 EIEB COc1ccccc1/C=C1\S/C(=N\c2cccc(C)c2C)NC1=O 16666295 PRYPLEXRSMYMIX-BOPFTXTBSA-N 338.432 4.204 30 40 EIEB O=C(O/N=C1/CCC/C1=C/c1ccccc1)c1ccc([N+](=O)[O-])cc1 16953388 ADUJMBNROFOHIU-ISRZJSKBSA-N 336.347 4.375 30 40 EIEB C/C(=C\C(=O)/C=C(\CC1=CCCCC1)N1CCCC1)N1CCCC1 18205623 YQHYGQHYGKKGSK-OJSANMLASA-N 328.500 4.425 30 40 EIEB CC(C)(O)C#Cc1ccc(C(=O)/C=C\c2ccc(Cl)cc2)s1 95932087 CEQGXXUEKNFDGJ-UITAMQMPSA-N 330.836 4.420 30 40 EIEB C#CCOC(=O)c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1 216781419 ZCVXDMOXFSETTB-UHFFFAOYSA-N 349.169 4.003 30 40 EIEB C=CCc1cc(C(=O)Nc2ccc(N3CCCC3)cc2)ccc1OC 224916391 PCAJTOGTWYWMMR-UHFFFAOYSA-N 336.435 4.276 30 40 EIEB N#Cc1ccccc1CN1C(=O)S/C(=C/C=C\c2ccccc2)C1=O 409150181 ATGMIQVCWZLSIG-CVVJEMIOSA-N 346.411 4.351 30 40 EIEB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C#N)cc1 96481 AFMWHAFETUJNQL-SNVBAGLBSA-N 335.190 4.271 30 40 EIEB N#CCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 3572803 QSPSKTXJTBZYQU-UHFFFAOYSA-N 326.812 4.203 30 40 EIEB COc1ccc([C@H](C#N)N2N=C(C)C[C@H]2c2ccccc2)cc1OC 3902325 VEBXWEIDCNURCO-ROUUACIJSA-N 335.407 4.091 30 40 EIEB C[C@@H](Oc1ccc(/C=N/c2ccc(Br)cc2)cc1)C(=O)O 59678307 QCVAZQOOVCKTQC-VDCVXVNISA-N 348.196 4.052 30 40 EIEB CS[C@H](C)C(=O)[C@H](C#N)c1nc2cc(C(F)(F)F)ccc2s1 69702508 AKGAQUMYGIDFRE-APPZFPTMSA-N 344.383 4.243 30 40 EIEB C=CCOC(=O)c1cccc(OCc2cccc(Br)c2)c1 216849638 HMKPCTACWJTLLF-UHFFFAOYSA-N 347.208 4.371 30 40 EIEB CC(C)Oc1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1 2297736026 DWVBQYHAPMPMHI-UHFFFAOYSA-N 338.256 4.440 30 40 EIEB Cc1ccc(-c2csc(N/N=C/c3ccc4c(c3)OCO4)n2)cc1 4475447 BCOHZOWLEPHBDT-DJKKODMXSA-N 337.404 4.293 30 40 EIEB C/C(=N\Nc1cc(C)nc(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1 5002610 YLANCISXYJPIDN-HYARGMPZSA-N 347.378 4.196 30 40 EIEB CC(/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C\c1ccccc1 5220750 ABYXJLPKQBCIGN-GNQROBMMSA-N 326.312 4.004 30 40 EIEB Cc1cc(C)nc(N/N=C/c2ccc(OCc3ccccc3)cc2)n1 5362356 TZFHJXOEEDEXFQ-FYJGNVAPSA-N 332.407 4.118 30 40 EIEB COc1ccc2c(c1)O[C@@H](C)C/C2=N/OC(=O)c1ccc(Cl)cc1 8267856 LZRVEUPGVROMOG-PORMKJMCSA-N 345.782 4.081 30 40 EIEB C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)NCc1nc3ccccc3n1CC)C2 100769882 COWXGEDRTFBPQG-YCRPNKLZSA-N 337.467 4.055 30 40 EIEB CCCCOc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1C#N 225783959 OUXRQBZSJFWEGZ-UHFFFAOYSA-N 335.618 4.046 30 40 EIEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/c2cccc(C(=O)O)c2)o1 408962995 WZCJTLBIVNVVOP-SRZZPIQSSA-N 349.342 4.402 30 40 EIEB CC(C)OC(=O)COc1ccc(/C=N/c2ccccc2S)cc1 409188357 YLDPNGJXAPXAPN-YBFXNURJSA-N 329.421 4.056 30 40 EIEB O=[N+]([O-])c1cc(/C=N/c2ccc(Cl)cn2)c(O)c2ccccc12 4832136 AADMFEGMSUFSSY-QGMBQPNBSA-N 327.727 4.253 30 40 EIEB Cc1ccc(C)c(/N=C2\SCCCN2C(=O)c2ccc(C#N)cc2)c1 5549319 LGNLFLOVXVWZOV-XDOYNYLZSA-N 349.459 4.442 30 40 EIEB N#CCCCSc1nnc(COc2ccccc2Cl)n1C1CC1 5627153 WGKJESJQNUSCDM-UHFFFAOYSA-N 348.859 4.241 30 40 EIEB CCOc1cccc2cc(C(=O)/C=C/c3ccc(C(=O)O)cc3)oc12 7716145 USMZLHBQXJPZMX-DHZHZOJOSA-N 336.343 4.426 30 40 EIEB Cc1nc(C)c(C#N)c(SCc2nc(-c3cccs3)oc2C)n1 12765568 NYFWCSUGQWSVCF-UHFFFAOYSA-N 342.449 4.282 30 40 EIEB N#Cc1ccccc1OCc1nc(-c2ccc(C(F)(F)F)cc2)no1 24839278 CYUZDBVXISTNKK-UHFFFAOYSA-N 345.280 4.206 30 40 EIEB CC(=O)Nc1ccc(/C=N/OCCCOc2ccc(Cl)cc2)cc1 32741532 JJWHVCILDIFTQC-DEDYPNTBSA-N 346.814 4.118 30 40 EIEB N#Cc1c(NC(=O)c2cnc(-c3ccoc3)s2)sc2c1CCC2 72292159 MGNRSKDINAZLFN-UHFFFAOYSA-N 341.417 4.077 30 40 EIEB C=CC/N=c1/scc(-c2ccccc2F)n1/N=C/c1cccs1 102960438 LCMFBBBEIYJOOQ-MYVXQKSKSA-N 343.452 4.386 30 40 EIEB CCCCCCCCNC(=O)C(=O)Nc1ccc(OCC(C)C)cc1 408709847 XZMHMFMSXBFKFK-UHFFFAOYSA-N 348.487 4.137 30 40 EIEB Cc1cccc(OCc2nc(C#N)c(NCc3ccc(F)cc3)o2)c1 200363 NWLRMGZNQNVLCA-UHFFFAOYSA-N 337.354 4.185 30 40 EIEB C=CCOc1cccc(NC(=O)[C@@H](CC)Oc2ccc(F)cc2)c1 20108779 CKAOSTAWRWFOKE-GOSISDBHSA-N 329.371 4.187 30 40 EIEB CCCNC(CCC)=C1C(=O)CC(C[C@@H](C)SCC)CC1=O 103246572 UPWIMOYGIYINIG-KWCCSABGSA-N 325.518 4.120 30 40 EIEB C=CCCc1ccccc1N=C(O)N1CCCC[C@H]1c1ccnn1C 330033136 WNEIGRRMPGSXDY-IBGZPJMESA-N 338.455 4.311 30 40 EIEB CCN(CC)c1ccc(/N=C/[C@@H]2C(=O)N(c3ccccc3)N=C2C)cc1 408740507 LENTUNIGTQKOLQ-QCBCRBAMSA-N 348.450 4.274 30 40 EIEB CO/N=C/c1ccc(Oc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 3016049 YRADGPKAEYERHG-DJKKODMXSA-N 340.257 4.386 30 40 EIEB COc1ccc(/C(C)=N/Nc2ccnc3cc(Cl)ccc23)c(O)c1 5163809 ZNJFYJKLFRLARV-SRZZPIQSSA-N 341.798 4.439 30 40 EIEB COc1ccc2cc([C@@H](C)C(=O)[C@H](C#N)c3ccccn3)ccc2c1 41493399 BQXZDWWLNYWOAJ-AUUYWEPGSA-N 330.387 4.223 30 40 EIEB CCC(/C=N/n1c(C)nc2sc3c(c2c1=O)CCCCC3)CC 44061242 JEMQRAUZTYHAKQ-YBFXNURJSA-N 331.485 4.305 30 40 EIEB COc1ccc(C(=O)/C=C/Nc2c(C)cc(C)cc2C)cc1OC 44843547 AABKNYWFOXFHSN-CMDGGOBGSA-N 325.408 4.438 30 40 EIEB CC(=O)Nc1cccc(C(=O)/C=C/c2csc(-c3ccco3)n2)c1 58174863 UGMJEBLPUGJVPY-BQYQJAHWSA-N 338.388 4.258 30 40 EIEB N#Cc1c(NC(=O)c2ccncc2F)sc2c1-c1ccccc1CC2 78087051 JVDRJBCLMUXFPD-UHFFFAOYSA-N 349.390 4.172 30 40 EIEB CC[C@H](C)Oc1ccc(NC(=O)[C@@](C)(CC(C)C)OC)c(C#N)c1 225793819 UNSUXUIDBRRURV-IFXJQAMLSA-N 332.444 4.125 30 40 EIEB CCc1ccccc1/N=C/c1ccc(OCC(=O)OC(C)C)cc1 409186319 AINHDIHEKAHGDT-FYJGNVAPSA-N 325.408 4.330 30 40 EIEB C[C@H](C#N)CN(C)Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 509811204 YKZWZWWDIBXNRB-MRXNPFEDSA-N 348.425 4.270 30 40 EIEB C=CCN1C(=O)S/C(=C/c2cccn2-c2ccc(C)c(C)c2)C1=O 981721 AQBYSHXHVSYMGF-SFQUDFHCSA-N 338.432 4.316 30 40 EIEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1Cl 4699806 WDSZDXLPWNQROW-UHFFFAOYSA-N 349.217 4.162 30 40 EIEB COc1ccc2c(c1)O[C@H](C)C/C2=N/OC(=O)c1ccccc1Cl 8221911 JKILPDXXOQGBOI-IJAAGYKOSA-N 345.782 4.081 30 40 EIEB CNc1oc(-c2ccc(COc3ccc(Cl)cc3)o2)nc1C#N 8844507 MRKVTFXALALKJK-UHFFFAOYSA-N 329.743 4.080 30 40 EIEB C#CCOc1ccccc1CNc1ccc(Br)cc1C 21788798 HECDNKNPTGXTLT-UHFFFAOYSA-N 330.225 4.382 30 40 EIEB C#CCOC(=O)c1cccc(OCc2ccc(Cl)cc2Cl)c1 216800599 RXANSZFBJZQCJY-UHFFFAOYSA-N 335.186 4.362 30 40 EIEB CCCOc1ccc(NC(=O)[C@](C)(CC(C)C)OCC)cc1C#N 225819146 DCOCMHAJRUHLGK-IBGZPJMESA-N 332.444 4.127 30 40 EIEB CC(=O)c1ccc(/N=C/c2cccn2-c2cccc(C(=O)O)c2)cc1 409100569 UXHHRBYWMRTVCQ-FYJGNVAPSA-N 332.359 4.129 30 40 EIEB Cc1ccc(N(CCC#N)C(=O)COc2ccc(F)cc2Cl)cc1 11028194 ZZBVDKGCRUMFJZ-UHFFFAOYSA-N 346.789 4.113 30 40 EIEB Cn1cc(/C=C/C(=O)c2ccc3ccccc3c2OC(F)F)cn1 14177401 MAHWHYCIEGNXQY-RMKNXTFCSA-N 328.318 4.071 30 40 EIEB O=C(CCc1ccccc1)Nc1cccc(C#Cc2ccccn2)c1 32905208 HMEBIWFJDBILEF-UHFFFAOYSA-N 326.399 4.053 30 40 EIEB CCN(CC)c1ccc(/N=C/c2ccc(O[C@H](C)C(=O)O)cc2)cc1 59248236 YAWWUWLVWPIEIF-HFITWMCCSA-N 340.423 4.135 30 40 EIEB C=CCn1c(SCc2ccc(C)c(C)c2)nnc1-c1ccncc1 530585 FPQMWZJVCASDNY-UHFFFAOYSA-N 336.464 4.435 30 40 EIEB Cc1n[nH]c(=S)n1/N=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 36289635 RZLSBKGHWBBXGT-VXLYETTFSA-N 346.500 4.432 30 40 EIEB Cc1ccc(C#N)cc1NC(=O)c1ccccc1-c1nc(C(C)C)no1 67991661 AKWZEAJEYXNPPN-UHFFFAOYSA-N 346.390 4.292 30 40 EIEB CSc1ccccc1C(=O)O/N=C1/CCCc2c1ccc(O)c2C 100047563 DTFLMFUCFQQRIB-SILNSSARSA-N 341.432 4.320 30 40 EIEB CCCCCCCCNC(=O)C(=O)Nc1ccc(Cl)cc1Cl 408706631 BEUDNYXYOFUAMS-UHFFFAOYSA-N 345.270 4.409 30 40 EIEB COC(=O)c1cccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1C 409096372 KAOLOUCOIPYSAO-GIJQJNRQSA-N 332.743 4.094 30 40 EIEB COc1cc(/C(C)=N/Nc2ccc(Cl)cc2)cc(OC)c1OC 5444478 NWRNABRCMFWYSN-YBFXNURJSA-N 334.803 4.202 30 40 EIEB COc1ccccc1/N=C/c1cc(C)n(NC(=O)c2ccccc2)c1C 8334688 SPBHRSARJDTBRK-HYARGMPZSA-N 347.418 4.248 30 40 EIEB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(CC#N)cc1 8494234 WLFMTWLJGCSSCA-KRWDZBQOSA-N 328.799 4.202 30 40 EIEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N=C3)cc1OC 17072367 BOKKVOAIMOPCCJ-CQSZACIVSA-N 348.402 4.232 30 40 EIEB CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccs1 19923593 KWDXZUJEOXFFEH-BBRMVZONSA-N 335.469 4.249 30 40 EIEB C=CCO/N=C(/CCC)C1C(=O)CC(C[C@H](C)SCC)CC1=O 100683809 JMZIBZMWNVZULD-JFWBAFSNSA-N 339.501 4.041 30 40 EIEB CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](F)C[C@@H]4[C@@H]3CC[C@@]12C 263603243 NHCFUXQTQUPQMT-RDSQWZNPSA-N 334.431 4.008 30 40 EIEB CCOc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2OC(F)F)cc1 3203824 FURJOTFGHJGRGW-VXLYETTFSA-N 336.294 4.346 30 40 EIEB N#Cc1ccc(-c2csc(NC(=O)/C=C/c3cccs3)n2)cc1 4078629 MKLLKOGBIGZVID-BQYQJAHWSA-N 337.429 4.395 30 40 EIEB aggregator N#Cc1cccc(CSc2nnc(C3CC3)n2-c2ccccc2)c1 4186978 ITQGUUZCMRXTGW-UHFFFAOYSA-N 332.432 4.309 30 40 EIEB CN(/N=C/c1cc(Cl)cc(Cl)c1O)c1ccccc1[N+](=O)[O-] 4323693 CDSVEQPNYSDJKM-CAOOACKPSA-N 340.166 4.078 30 40 EIEB CN(Cc1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1C#N 4905154 LZTGBFPLVGBWCL-UHFFFAOYSA-N 335.285 4.122 30 40 EIEB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(CC#N)cc1 8126864 WFUJWUIGQLHPIB-HNNXBMFYSA-N 336.435 4.456 30 40 EIEB O=C1c2cccc3cccc(c23)C(=O)N1/N=C/C=C/c1ccccc1 8229266 ZAPOECKZAPPILT-HSRIELGNSA-N 326.355 4.135 30 40 EIEB C=CCOc1c(Br)cc(CNC2CCCC2)cc1OC 8470071 JBMOUIWGBFCOKW-UHFFFAOYSA-N 340.261 4.055 30 40 EIEB COc1ccc(OC)c(-c2cc(-c3ccc(C)cc3)c(C#N)c(N)n2)c1 19879653 ALCMZDPIZKFJLJ-UHFFFAOYSA-N 345.402 4.195 30 40 EIEB COc1cc(/C=C2\CCCc3ccccc3C2=O)cc(OC)c1OC 26840336 ULNALHGZYSDIFI-LFIBNONCSA-N 338.403 4.315 30 40 EIEB O=[N+]([O-])c1ccc(O)c(/C=N/N=C2c3ccccc3-c3ccccc32)c1 36383704 IMVJNWBYQSODKO-CIAFOILYSA-N 343.342 4.152 30 40 EIEB C[C@H](CC(=O)[C@@H](C#N)c1ccc(C(F)(F)F)cn1)c1ccccc1 41556523 YTSMFGQLQYDWEA-DOMZBBRYSA-N 332.325 4.470 30 40 EIEB N#CC1CCN(C(=O)Nc2ccc(Oc3cccc(F)c3)cc2)CC1 69627051 DZHKLJOJNYYDPH-UHFFFAOYSA-N 339.370 4.385 30 40 EIEB C=CCn1/c(=N/C(=O)c2cccs2)sc2cc(OCC)ccc21 100874998 QDOLTTAVONFIQN-ZCXUNETKSA-N 344.461 4.090 30 40 EIEB CCCCC[C@](C)(OCCC)C(=O)Nc1ccc(OC)cc1C#N 225848575 NMZBZHDQKKYGPR-IBGZPJMESA-N 332.444 4.271 30 40 EIEB N#Cc1cc([N+](=O)[O-])cc2c1N[C@@H](c1ccccc1F)[C@H]1CC=C[C@@H]21 408760325 WSOOZHWIQXDJJG-BIENJYKASA-N 335.338 4.432 30 40 EIEB Cc1ccsc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409408592 YQSNEXOWAKLJGP-UHFFFAOYSA-N 345.427 4.316 30 40 EIEB COc1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1[N+](=O)[O-] 227290 ORINIWHXPIICNK-VXLYETTFSA-N 341.392 4.166 30 40 EIEB CC1(C)CCC[C@@](C)(C#CCN2CCCC[C@H]2c2cccnc2)O1 4000000 MGHSLDDBTFCNLI-FPOVZHCZSA-N 326.484 4.350 30 40 EIEB biogenic COc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1O 4921547 RGYUPWNJJSKIQV-PXLXIMEGSA-N 332.403 4.442 30 40 EIEB COc1ccc(/C(C)=N\N=c2/[nH]c(-c3ccc(F)cc3)cs2)cc1 6995617 OLOFGEANNOXWAJ-MTJSOVHGSA-N 341.411 4.216 30 40 EIEB C=CC[N+](CC=C)(CC=C)C/C=C\C[N+](CC=C)(CC=C)CC=C 8635199 LPQWSHZCDQSVEG-YPKPFQOOSA-N 328.544 4.292 30 40 EIEB Cn1/c(=N/N=C/c2ccccc2C(F)(F)F)sc2ccccc21 12603337 QDAMZAGNHBVEKW-MRCVDQKJSA-N 335.354 4.193 30 40 EIEB O/C(CN1CCC[C@@H]1c1ccccc1)=N\c1nnc(-c2ccccc2)o1 31559878 YMFXDNMNCFMHCY-QGZVFWFLSA-N 348.406 4.162 30 40 EIEB COc1ccc2cc([C@H](C)C(=O)[C@@H](C#N)c3ccccn3)ccc2c1 41493396 BQXZDWWLNYWOAJ-LIRRHRJNSA-N 330.387 4.223 30 40 EIEB Cn1c(Cl)nc(Cl)c1/C=C1\CSc2ccc(F)cc2C1=O 58368058 QUNNGZYZMLXKEL-QPJJXVBHSA-N 343.210 4.238 30 40 EIEB CC(C)(CCC#N)CNc1ccc(Cc2nnc3ccccn23)cc1 95428880 ZWJSHBVBNFTFFG-UHFFFAOYSA-N 333.439 4.062 30 40 EIEB C=C(C)COc1cccc(C(=O)NCCSc2ccccc2)c1 219777235 HXFOTAGFUJERME-UHFFFAOYSA-N 327.449 4.164 30 40 EIEB C=CCNC(=O)c1ccccc1NC(=S)Nc1ccc(Cl)cc1 225462840 XDVSCEYSKOYSJU-UHFFFAOYSA-N 345.855 4.065 30 40 EIEB O=C(O)c1ccc(N/N=C2\Sc3c(ccc4ccccc34)C2=O)cc1 4499538 LSBIPTCTSVTWDM-UZYVYHOESA-N 348.383 4.252 30 40 EIEB CSc1ccccc1C(=O)Nc1sc2c(c1C#N)CCCC2 4517400 PTTVRAWZYNGYDO-UHFFFAOYSA-N 328.462 4.473 30 40 EIEB COc1ccc2ccc(O[C@H](C)C(=O)Nc3cccc(C#N)c3)cc2c1 5365682 YVZDKWHPBWCMAX-CQSZACIVSA-N 346.386 4.126 30 40 EIEB CCOc1cc(/C=C/C(=O)c2ccc(OC)cc2F)ccc1OC 6048143 SOMBEVAVXYTYOP-WEVVVXLNSA-N 330.355 4.138 30 40 EIEB C=CCn1c(SC(C)C)nc2scc(-c3ccco3)c2c1=O 8668920 AXZYKCXQYABFBL-UHFFFAOYSA-N 332.450 4.405 30 40 EIEB C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C(=O)O)CC/C=C(\C)CC[C@@H]12 31165522 SORYERHBQFTRIK-JMQTVVQQSA-N 330.424 4.342 30 40 EIEB biogenic,in-vitro CC(=O)N(C)c1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 36612583 RRCBJAVITIGQEE-UHFFFAOYSA-N 327.387 4.270 30 40 EIEB N#C[C@@H](C(=O)c1ccccc1C(F)(F)F)c1nc2ccccc2o1 58282897 BTWKYJGXVQWVIM-NSHDSACASA-N 330.265 4.337 30 40 EIEB C/C(Cn1nc(C)cc1C)=N\OCc1csc(C2CCCC2)n1 63887381 MGIPWJPRFCJGRK-DEDYPNTBSA-N 332.473 4.207 30 40 EIEB N#CCCSc1ccccc1NS(=O)(=O)/C=C/c1ccccc1 69971594 BDRDWJOCNVKAEP-SDNWHVSQSA-N 344.461 4.105 30 40 EIEB CS[C@H](C)C(=O)[C@H](C#N)c1nc(-c2c(F)cccc2F)cs1 71799775 REGICQMLLRQRBO-BDAKNGLRSA-N 338.404 4.016 30 40 EIEB CCCOc1ccc(NC(=O)C2(OCCC)CCCCC2)cc1C#N 225851700 PTTFWVIINVIURA-UHFFFAOYSA-N 344.455 4.415 30 40 EIEB CCN1C(=O)/C(=C\c2ccncc2)S/C1=N\c1c(C)cccc1C 408905922 GISZOGOESXEWRV-MNOKLWBPSA-N 337.448 4.322 30 40 EIEB C/C(=N\Nc1nc2ccccc2s1)c1ccc(-n2ccnc2)cc1 5071351 CDEATABPHSYTSN-FYJGNVAPSA-N 333.420 4.318 30 40 EIEB C=C1[C@H](O)[C@@]23CC[C@@H]1C[C@@H]2[C@]12CCC[C@](C)(CN(CC)C1)[C@H]2CC3 5734934 AHLMTXKXKINJFW-NGEYSQDSSA-N 329.528 4.242 30 40 EIEB N#CCOc1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1 23150661 XCBQYLYKMVMESN-UHFFFAOYSA-N 335.190 4.077 30 40 EIEB N#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1 66100081 LRXAHARGWLKIQK-UHFFFAOYSA-N 340.342 4.096 30 40 EIEB COc1cccc(/C=C2/SC(=Nc3ccc(C)c(C)c3)NC2=O)c1 408729934 LATYACUFVVXLQW-GZTJUZNOSA-N 338.432 4.204 30 40 EIEB Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc4ccccc4n32)cc1 544888 ZFXNTLKCXQKRCX-HXUWFJFHSA-N 329.403 4.367 30 40 EIEB N#Cc1cnc(Nc2nc3ccccc3s2)nc1-c1ccccc1 1264705 FNCBFTNYQSNRLI-UHFFFAOYSA-N 329.388 4.369 30 40 EIEB C=CC/N=c1\scc(-c2ccc(C)cc2)n1/N=C(\C)c1cccnc1 5416175 AIJMGGJABHPHCE-HFKCWAOTSA-N 348.475 4.279 30 40 EIEB C/C(CC(O)(C(F)(F)Cl)C(F)(F)Cl)=N/Nc1ccccc1 5566109 YIDSSMPKFICQOR-UWVJOHFNSA-N 347.139 4.259 30 40 EIEB CCOc1cc(/C=N/Nc2ccccc2)cc(Br)c1OC 6656423 UNPOGIFLZNDBCD-WOJGMQOQSA-N 349.228 4.302 30 40 EIEB C/C(=N/N1CCN(Cc2ccc(C)cc2)CC1)c1ccc(Cl)cc1 19901668 MPHFUNAZQBMGND-XLNRJJMWSA-N 341.886 4.190 30 40 EIEB Cc1ccn2c(/N=C/c3cccc(O)c3)c(-c3cccc(O)c3)nc2c1 35616540 RSGYNCGJRINNBD-LPYMAVHISA-N 343.386 4.472 30 40 EIEB O=[N+]([O-])c1ccc2[nH]c(S[C@@H]3CCCCCC/C3=N/O)nc2c1 100965070 NPMYMRQTGPXDMX-IIMQCXAKSA-N 334.401 4.116 30 40 EIEB CCCCCCCNCc1ccc(OCC(=O)NC(C)(C)C)cc1 102568129 KEZZDKKDJTYBQO-UHFFFAOYSA-N 334.504 4.040 30 40 EIEB COc1ccc([C@@H]2O[C@H]2C(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1 103463096 NONMRNVMRORZLC-YBUCYZLGSA-N 349.430 4.016 30 40 EIEB O/N=C/c1ccc(OCc2ccc(Br)cc2)c(Cl)c1 253578463 YJSOFSQGGOCGSH-CAOOACKPSA-N 340.604 4.490 30 40 EIEB CCn1nc(C)c(/N=C/c2cc(Br)ccc2OC)c1C 1100276 GESUCNUNPWVLIV-RQZCQDPDSA-N 336.233 4.042 30 40 EIEB Cc1ccc(Cl)c2sc(NC(=O)c3ccc(C#N)cc3)nc12 4330989 VHLJHKPMSGHWSS-UHFFFAOYSA-N 327.796 4.382 30 40 EIEB CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1 4626413 GRJADAMCJBLZIA-QAPCUYQASA-N 329.440 4.187 30 40 EIEB Cc1ccc(SCC#CC#CC[S@](=O)c2ccc(C)cc2)cc1 5618930 KOOKUTBPOUQZNH-HSZRJFAPSA-N 338.497 4.210 30 40 EIEB CC1(C)Cc2c(sc(NC(=O)Oc3ccccc3)c2C#N)CO1 6661454 ZVODKQXVXMXHPR-UHFFFAOYSA-N 328.393 4.082 30 40 EIEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3cccc(F)c3)S2)cc1 6870996 UENJMDVQKFBVJC-WJDWOHSUSA-N 326.396 4.280 30 40 EIEB CCCn1c(Cc2ccccc2)nnc1SCc1ccc(C#N)cc1 9665497 PJGMVGLBPIOSJU-UHFFFAOYSA-N 348.475 4.443 30 40 EIEB N#Cc1ccccc1-c1ccccc1C(=O)NCc1ccc(F)cc1 10214145 YAVIFWXFHXFGQC-UHFFFAOYSA-N 330.362 4.294 30 40 EIEB Cc1ccc(-c2nc(SCCc3ccccc3)nc(O)c2C#N)cc1 11691859 JXIQTGQLJMTNLP-UHFFFAOYSA-N 347.443 4.364 30 40 EIEB N#Cc1cccc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)c1 12878365 BPLVAJZLJHUWMF-INIZCTEOSA-N 333.416 4.145 30 40 EIEB Cc1ccc(S(=O)(=O)N/N=C2/CC[C@H](C(C)(C)C)C[C@@H]2C)cc1 31862148 CTEFDTSRFYPZRD-PFANNTFUSA-N 336.501 4.112 30 40 EIEB N#CC1(NC(=O)CSC23CC4CC(CC(C4)C2)C3)CCCCCC1 40050538 JCZFBIMQXYVPRW-UHFFFAOYSA-N 346.540 4.421 30 40 EIEB Cc1nnc(SCc2ccc(C#N)cc2)n1CCc1cccs1 67758357 LPADQNFLSCYIGT-UHFFFAOYSA-N 340.477 4.055 30 40 EIEB CCCCCCCCCCCCOc1cc(C(N)=O)cc(C(N)=O)c1 68562423 FGKZORUFWPAYFW-UHFFFAOYSA-N 348.487 4.184 30 40 EIEB CC(C)(C)OC(=O)NCc1cccc(NCc2cc(C#N)cs2)c1 95428805 NKVYVYUHXZLERO-UHFFFAOYSA-N 343.452 4.257 30 40 EIEB Cc1ccc(/N=c2\cc(C)c(C#N)c3[nH]c4ccccc4n23)cc1C 102491686 OFXXMUOWFNEPNB-BSYVCWPDSA-N 326.403 4.450 30 40 EIEB COc1ccc(/N=C\c2ccccc2I)cc1 408549911 BLEJYEVTYAULGF-YBEGLDIGSA-N 337.160 4.050 30 40 EIEB C=CCOc1ccc(NC(=O)C(=O)NCCCCCCCCC)cc1 408707770 DXFQGZMZPFRKAI-UHFFFAOYSA-N 346.471 4.057 30 40 EIEB CCOc1ccc(NC(=O)Cn2cc(C#N)c3cccc(CC)c32)cc1 409197993 TXXNSYVTDDCXLQ-UHFFFAOYSA-N 347.418 4.113 30 40 EIEB CC(C)Oc1ccccc1C(=O)C(F)(F)C(F)(F)C(F)(F)F 575359147 SIYFHBXMMZOZHB-UHFFFAOYSA-N 332.215 4.489 30 40 EIEB N#Cc1cc2c(nc1SCC(=O)c1ccc(Cl)cc1)CCCC2 47871 HPHCHBMUOXSQIP-UHFFFAOYSA-N 342.851 4.460 30 40 EIEB C[C@@H]1CCCC[C@@H]1NC(=O)CO/N=C/c1ccc(C(C)(C)C)cc1 3329635 HRVJGJUJKHUWAX-WICGIDAPSA-N 330.472 4.030 30 40 EIEB CCN(CC)CC#C[C@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C 4028341 DOIWRONTGHFXHW-KAGYGMCKSA-N 341.495 4.429 30 40 EIEB biogenic N#Cc1cccc(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)c1 12062410 AVAHTRXQOSTYDH-UHFFFAOYSA-N 340.338 4.070 30 40 EIEB CCN(CC)Cc1c(O)ccc2c1O/C(=C\C=C\c1ccccc1)C2=O 13539726 BFUAMCBINYQIFH-HGZPKWKRSA-N 349.430 4.406 30 40 EIEB O=C1CCCC2=C1[C@H](c1ccc(F)cc1)[C@@H]1C(=O)c3ccccc3C1=N2 19375098 CMYNHMJHHPXPAW-ICSRJNTNSA-N 345.373 4.232 30 40 EIEB C[C@H]1C[C@H](C)CN(c2oc(/C=C/c3ccc(F)cc3)nc2C#N)C1 20446598 MQOHWBIUCZQJEN-NSDHSQQOSA-N 325.387 4.338 30 40 EIEB CNc1c(N/C(O)=N/c2cccc(Cl)c2)c(=O)oc2ccccc12 28048788 HDEQFPLXOCVMEB-UHFFFAOYSA-N 343.770 4.146 30 40 EIEB C=CCOc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1 30612774 IKJPZASBYUQEJQ-UHFFFAOYSA-N 337.404 4.022 30 40 EIEB Cc1c(NC(=O)N(C)Cc2cccc(C#N)c2)cccc1OC(F)F 71854993 VMZAXIFRPGBUMT-UHFFFAOYSA-N 345.349 4.132 30 40 EIEB CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C(/C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 106271760 XDNZAFQXRHXLSR-FGDKDVILSA-N 348.512 4.291 30 40 EIEB C=CCN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(F)cc1 224913862 YRRWZFJDTOMKFT-UHFFFAOYSA-N 339.819 4.169 30 40 EIEB OC(=Nc1scnc1-c1ccccc1)[C@@H]1COc2ccccc2O1 330031612 BDCNEHJGDJTHNE-HNNXBMFYSA-N 338.388 4.238 30 40 EIEB C=CCSc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1 5253780 NMAJLKYYTVDRMA-UHFFFAOYSA-N 326.834 4.114 30 40 EIEB CCN(CC)C(=O)Oc1ccc2c(c1C)O/C(=C\c1ccco1)C2=O 5388380 GGXUTMUALBDYNA-WJDWOHSUSA-N 341.363 4.045 30 40 EIEB CCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C/CCCC(=O)O 5820773 UQOQENZZLBSFKO-UIELIKDOSA-N 334.456 4.056 30 40 EIEB in-vitro N#CCOc1ccccc1/C=N/NCc1c(Cl)cccc1Cl 9195018 WRHBUYAGIHSXFP-KEBDBYFISA-N 334.206 4.019 30 40 EIEB C=CCOc1ccc(-c2nn3c(-c4cccs4)nnc3s2)cc1 12650565 GLQMTZDZXFJWEL-UHFFFAOYSA-N 340.433 4.146 30 40 EIEB CSc1ccc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)cc1 16712090 YWCRLIIOCRMGKK-ZHZULCJRSA-N 345.899 4.218 30 40 EIEB Cc1c(C#N)c(N)nc2c3c(sc12)N=C(O)C[C@H]3c1cccs1 20150269 NZLASQUGMHCDSW-QMMMGPOBSA-N 340.433 4.244 30 40 EIEB C[C@H](C#N)CSc1ccccc1NC(=O)C(F)(F)c1ccccn1 89904128 LLGIRBCACFUVPG-GFCCVEGCSA-N 347.390 4.064 30 40 EIEB C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CCC1=CCOC1=O 169601066 WTKBZJAWPZXKJU-SQBLYHGDSA-N 346.467 4.202 30 40 EIEB endogenous,in-man C=CCOc1ccc(NC(=S)NCCCc2ccc(F)cc2)cc1 225548386 RHWRWBMNVVNQJE-UHFFFAOYSA-N 344.455 4.310 30 40 EIEB C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OCC 409070100 XLTOQFAGCBCTHD-DEDYPNTBSA-N 340.379 4.481 30 40 EIEB C=CCN[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 3376686 AZGKLVAMKGHVMK-MRXNPFEDSA-N 335.234 4.449 30 40 EIEB C=CCOc1c(Br)cc(CNC(C)(C)C)cc1OCC 4670814 FCRTUKVAWZKWHK-UHFFFAOYSA-N 342.277 4.301 30 40 EIEB CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccs1 19923595 KWDXZUJEOXFFEH-CZUORRHYSA-N 335.469 4.249 30 40 EIEB Cc1ccc(N/N=C2\C(=O)Nc3ccc(C(F)(F)F)cc32)cc1C 223746953 JWYRKBOEQOBDER-UHFFFAOYSA-N 333.313 4.091 30 40 EIEB CCCCC[C@@](C)(OC)C(=O)Nc1ccc(OCCC)c(C#N)c1 225802478 DIKCZRUFIDMLQK-LJQANCHMSA-N 332.444 4.271 30 40 EIEB C[C@@H]1C[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]32)C/C1=N/N 253497787 BQTJGNTXJNEPFQ-OJRRHCGLSA-N 332.532 4.341 30 40 EIEB COc1c(Cl)cc(Cl)cc1/C=N/c1ccc2nc(O)[nH]c2c1 408974158 WAWIYPXDJPDLKT-CNHKJKLMSA-N 336.178 4.335 30 40 EIEB C[C@H]1c2c(F)cccc2CCN1c1ccc(C(F)(F)F)c(C#N)n1 558570447 LJCVOMBBYXLGPB-JTQLQIEISA-N 335.304 4.235 30 40 EIEB COc1cccc(C2(NC(=O)N[C@H](C)c3cccc(C#N)c3)CCC2)c1 596437361 WTTDYPNXTLTGPQ-OAHLLOKOSA-N 349.434 4.006 30 40 EIEB CCN(CC)CCOC(=O)[C@](S)(c1ccccc1)C1CCCCC1 5420168 VVXIYNUDHFDGOA-FQEVSTJZSA-N 349.540 4.277 30 40 EIEB C=CC/N=c1\scc(-c2ccccc2F)n1/N=C/c1cccs1 5863950 LCMFBBBEIYJOOQ-MXPDZRDSSA-N 343.452 4.386 30 40 EIEB Cc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1Br 8813852 PKZYTYAZWWTPRV-RQZCQDPDSA-N 329.201 4.080 30 40 EIEB N#Cc1nc(-c2cccc3ccccc23)oc1NCc1cccnc1 27664188 KJBIWZMACWWIKL-UHFFFAOYSA-N 326.359 4.374 30 40 EIEB C/C(=C\C(=O)[C@@H](C#N)c1ncc(C(F)(F)F)cc1Cl)C1CC1 49397336 QNFWKCOBQQVTRC-SOZJPDODSA-N 328.721 4.286 30 40 EIEB C=CCO[C@@H]1CC2(CCN(C(=O)NC(C)C)CC2)c2ccc(C)cc21 96241849 SUSQNEDRDDNYTK-LJQANCHMSA-N 342.483 4.094 30 40 EIEB C#C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@@]2(C)O)C1 2049238298 DJTOPBVAPKKSCO-FVDSRFTMSA-N 330.512 4.144 30 40 EIEB CCN(CC)c1ccc(/C=N/c2cccc([N+](=O)[O-])c2C)c(O)c1 125133 GOZVSVAMHRIEKC-XDHOZWIPSA-N 327.384 4.206 30 40 EIEB O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)n1c(nc3ccccc31)N2 222577 QCUDLPRHYLFHFT-LJQANCHMSA-N 333.366 4.197 30 40 EIEB Cc1ccc(S(=O)(=O)OCCc2cccc3ccccc23)cc1 1703951 LFWBXHYTNKEQAI-UHFFFAOYSA-N 326.417 4.096 30 40 EIEB Fc1cccc(Cl)c1CO/N=C/Nc1ncnc2sccc12 4013856 OZNSOBXHKFCERC-UHFFFAOYSA-N 336.779 4.056 30 40 EIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCC(C)(C)C4)[C@H]3C[C@@H]12 4026252 MLRUBSJPPLKCGA-NFSXTHTRSA-N 345.527 4.423 30 40 EIEB biogenic CCc1ccccc1/N=C1\C(=O)Nc2ccc(Br)cc21 5686816 GJJPGUYTKQKUIT-UHFFFAOYSA-N 329.197 4.084 30 40 EIEB O=C(O)c1nc(Cl)c(Cl)c(/N=C/c2ccccc2)c1Cl 6222651 STLKIMSCXKAPTD-UBKPWBPPSA-N 329.570 4.491 30 40 EIEB COc1cc(C#N)ccc1OC(=O)CCCc1ccc(Cl)cc1 40140831 HDPGSRAYXLMYKK-UHFFFAOYSA-N 329.783 4.149 30 40 EIEB C=CCN(C(=O)/C=C/c1ccccn1)c1nc(-c2ccccc2)cs1 47518055 DKXYUXIEISCHEX-VAWYXSNFSA-N 347.443 4.438 30 40 EIEB N#CCCN(C(=O)c1cccc(C#N)c1)c1cccc(C(F)(F)F)c1 69813469 XPGKPSXCVMJPTR-UHFFFAOYSA-N 343.308 4.138 30 40 EIEB CC/C(C(=O)c1ccccc1)=C1/Nc2ccc(Cl)cc2NC1=O 104238266 VJKPXGDWIVHGGS-SSZFMOIBSA-N 326.783 4.251 30 40 EIEB C=CCSc1ccccc1C(=O)N[C@H](C)COc1ccc(C)cc1 219817114 BBIRIATXTFARSR-MRXNPFEDSA-N 341.476 4.470 30 40 EIEB FC(F)(F)c1ccc(N/N=C\c2cccn2-c2ccccc2)nc1 408956220 ZEMPERREYZVPLK-UUYOSTAYSA-N 330.313 4.337 30 40 EIEB O=[N+]([O-])c1ccccc1OCCC(F)(C(F)(F)F)C(F)(F)F 1565673179 SUOVJYUSGMBEIY-UHFFFAOYSA-N 335.175 4.197 30 40 EIEB N#CC(C#N)(Cc1cccs1)c1ncc(C(F)(F)F)cc1Cl 1400855 MSQKFPJUGKRIDL-UHFFFAOYSA-N 341.745 4.343 30 40 EIEB C=CCN1C(=O)/C(=C\c2ccccc2O)S/C1=N/c1ccccc1 4481838 GJGWKNTXTJISIM-SXXHPKIYSA-N 336.416 4.182 30 40 EIEB C[C@H]1CCc2c(sc(NC(=O)Cc3ccc(F)cc3)c2C#N)C1 5268340 HFFOALGNQFXSMP-NSHDSACASA-N 328.412 4.065 30 40 EIEB N#Cc1ccccc1Cn1cnc2scc(-c3ccccc3)c2c1=O 5556148 KFOMKPPHNGCRSQ-UHFFFAOYSA-N 343.411 4.045 30 40 EIEB CC(C)N(C(=O)c1ccc(SC(F)F)cc1)c1ncccc1C#N 69707232 ANSRDFPZRBHLCQ-UHFFFAOYSA-N 347.390 4.323 30 40 EIEB CCOc1ccccc1/N=C\c1cccn1-c1ccc(C(=O)O)cc1 409230278 CXAAKHBVQLIMKU-STZFKDTASA-N 334.375 4.325 30 40 EIEB CCOC(=O)c1c(/N=C/c2cc(OC)ccc2O)sc(C)c1C 280943 USEVJGGLYRAOCK-GIJQJNRQSA-N 333.409 4.006 30 40 EIEB Cc1ccc([C@H]2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1 4725875 ODVMQYMRJGTQMZ-IBGZPJMESA-N 341.410 4.297 30 40 EIEB C=CCNc1nnc(S[C@@H](C)c2nnc(-c3ccccc3)o2)s1 7838170 WHZFYHFVTWAFSY-JTQLQIEISA-N 345.453 4.039 30 40 EIEB COc1ccccc1/C=C/c1nc(C#N)c(N2C[C@H](C)C[C@@H](C)C2)o1 16768407 GKEPKXMMECDKKN-VMFRVMOISA-N 337.423 4.208 30 40 EIEB CSc1nc(-c2ccc(C)cc2)c(C#N)c(N2CCCC[C@@H]2C)n1 19820723 BBRBQJVVYPLZGE-AWEZNQCLSA-N 338.480 4.424 30 40 EIEB N#Cc1ccc(-c2csc([C@@H](C#N)C(=O)CCc3ccco3)n2)cc1 58264271 CZGACEFEPGYCJA-INIZCTEOSA-N 347.399 4.084 30 40 EIEB C=C(C)CC[C@]12O[C@@H](C=C1C)C(Cl)(Cl)C(=O)C2(Cl)Cl 100350939 JQOCZZPQCHHVLC-ONGXEEELSA-N 344.065 4.357 30 40 EIEB N#Cc1ccc(N2Cc3ccccc3/C2=N\C(=O)C2CCCCC2)cc1 103457479 KOUYRNXSFXLYJZ-DARPEHSRSA-N 343.430 4.432 30 40 EIEB CCCO[C@](C)(CC(C)C)C(=O)Nc1ccc(OCC)c(C#N)c1 225840921 LYGSMLGZZANLJG-LJQANCHMSA-N 332.444 4.127 30 40 EIEB Cc1ccccc1/N=C\c1ccc(O)c(I)c1 408904147 FMQIAOWCFUXUOU-SXGWCWSVSA-N 337.160 4.056 30 40 EIEB CCOc1cc(Cl)c(C=C2C(=O)c3ccccc3C2=O)cc1OC 408912378 QNWHSUZQHOPFOT-UHFFFAOYSA-N 342.778 4.210 30 40 EIEB COC(=O)c1ccccc1/C=C1/Cc2c(C)c3c(c(C)c2C1=O)CCC3 1647254 SXOHYDPJAQEFHP-WJDWOHSUSA-N 346.426 4.401 30 40 EIEB N#Cc1ccc(Cn2cc(C(=O)C(F)(F)F)c3ccccc32)cc1 2504056 RDBWVZPLQYOHSY-UHFFFAOYSA-N 328.293 4.306 30 40 EIEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(Br)s1 5005137 FMPFJIJXVXXTTK-RIYZIHGNSA-N 340.202 4.255 30 40 EIEB C=CCOc1ccc(/C=C/C(=O)Nc2ccc(C)cc2F)cc1OC 12894597 XZFZJNIQPDBRHH-JXMROGBWSA-N 341.382 4.359 30 40 EIEB COc1ccc2c(c1)-c1nc(/N=C/c3ccccc3O)sc1CC2 13126739 IKIQEDZACVLUJI-RGVLZGJSSA-N 336.416 4.374 30 40 EIEB N#Cc1ccccc1-c1ccc(CSc2nncn2C2CC2)cc1 14189827 FVYCUJHGFXTFRY-UHFFFAOYSA-N 332.432 4.444 30 40 EIEB CN(C)c1oc(/C=N/c2ccccc2S)cc1Br 59105134 LTIAHTGVTATCOC-OVCLIPMQSA-N 325.231 4.147 30 40 EIEB COc1cc(C2(C(=O)[C@H](C#N)c3nc4ccccc4o3)CC2)ccc1C 69697914 YKCJRUHXUPJYCR-HNNXBMFYSA-N 346.386 4.053 30 40 EIEB C=C(Cl)C[S@@](=O)Cc1nc(-c2c(F)cccc2F)cs1 97164070 XYWBWSXKONKWOA-FQEVSTJZSA-N 333.812 4.090 30 40 EIEB C#CCOC(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 196481527 KKTRRRRNJTVYOX-UHFFFAOYSA-N 335.186 4.362 30 40 EIEB CCCOc1ccc(NC(=O)[C@]2(OCC)CCC[C@H](C)C2)c(C#N)c1 225832952 IECJIZAUJFMQHC-YWZLYKJASA-N 344.455 4.271 30 40 EIEB N#Cc1ccc(C(=O)NCCc2ccc(-c3ccsc3)s2)cc1 575414024 KBGLYYGZGGSWLG-UHFFFAOYSA-N 338.457 4.321 30 40 EIEB C[C@H](NCc1cccc(C#N)c1)c1ccc(C(F)(F)F)nc1Cl 585140071 ZVUOHBCXCGXKSD-JTQLQIEISA-N 339.748 4.476 30 40 EIEB C=CC[C@@H](c1cc(Cl)ccc1N)S(=O)(=O)c1ccc(C)cc1 116098 BMTKRHWRTWVXOZ-KRWDZBQOSA-N 335.856 4.322 30 40 EIEB CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1 176775 OUQJHMZCHIHYGZ-CIAFOILYSA-N 335.407 4.382 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 2485809 OJSNWNBFTVZHNE-CRAIPNDOSA-N 344.407 4.207 30 40 EIEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Oc1ccc(-c2ccccc2)cc1 3443641 PALNXGRGHUVMGX-IERDGZPVSA-N 336.435 4.175 30 40 EIEB O=[N+]([O-])c1ccccc1N/N=C/c1cc(Cl)cc(Cl)c1O 4178095 JOBBKXSYXMCNSV-FRKPEAEDSA-N 326.139 4.053 30 40 EIEB CC1CCN(c2oc(COc3ccccc3Cl)nc2C#N)CC1 4268531 INSKUNAEWCTXQS-UHFFFAOYSA-N 331.803 4.015 30 40 EIEB C[C@@H](C#N)CCCN(Cc1ccccc1)[C@H]1C[C@@H](C)N(C)C[C@H]1C 4728596 XKAPFDIMCVLRIR-XCJLJZCSSA-N 327.516 4.157 30 40 EIEB N#Cc1ccc(COc2cccc(C(=O)NCc3ccccc3)c2)cc1 5089986 CVPTVQHGNRINJD-UHFFFAOYSA-N 342.398 4.067 30 40 EIEB CCCCCCOc1c(Br)cc(/C=N\O)cc1OC 11954834 BVLWVLKRDBHOEH-YBEGLDIGSA-N 330.222 4.225 30 40 EIEB N#Cc1c(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)c(C#N)c1N 12376941 ANALZYCJTRLSKH-UHFFFAOYSA-N 339.354 4.075 30 40 EIEB CC(C)(C)C(C#CCN1CCOCC1)(c1ccccc1)c1ccccc1 19706827 RQLVDJHTAMXMBF-UHFFFAOYSA-N 347.502 4.354 30 40 EIEB CCCOc1ccc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc1 33615037 KVUWALZXOUPHEM-GETRYHMISA-N 344.461 4.350 30 40 EIEB COc1ccc(OC)c(C(=O)/C=C/Nc2cc(F)ccc2Cl)c1 51318565 PWJVTGYBKRLUAR-BQYQJAHWSA-N 335.762 4.305 30 40 EIEB CCc1cc(C#N)c(NC(=O)c2sc(C(C)(C)C)nc2C)s1 61189126 WXLCIESMSWVEJY-UHFFFAOYSA-N 333.482 4.497 30 40 EIEB C/N=C1/S/C(=C/c2ccc(-c3cc(Cl)ccc3C)o2)C(=O)N1C 408929258 ITHJJWWIYXUHNU-NGCQHBKASA-N 346.839 4.440 30 40 EIEB C=CCn1c(SC(F)F)nc2scc(-c3ccco3)c2c1=O 2655697 ATPSNASWFUFSMT-UHFFFAOYSA-N 340.376 4.219 30 40 EIEB N#C/N=C1\NC2=C(CCC/C2=C\c2ccccc2)[C@@H](c2ccccc2)N1 4728763 LGUAJZZMPFHDJE-WORNYLJVSA-N 340.430 4.279 30 40 EIEB C=CCN1C(=O)c2oc3cc(C)ccc3c(=O)c2[C@H]1c1ccc(C)cc1 12062506 QEWMETWSBSFMDU-LJQANCHMSA-N 345.398 4.141 30 40 EIEB CC[C@@H](C)Cc1c(C)sc2nc(SCCCC#N)[nH]c(=O)c12 12747087 LSVZKQVRRWMDDQ-SNVBAGLBSA-N 335.498 4.278 30 40 EIEB C[N+]1(C)C/C(=C/c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1 17197005 DYXPKMWPWIBBRR-MJZABRMRSA-N 340.393 4.091 30 40 EIEB C=CCOc1c(Cl)cc(CNCCc2ccccc2F)cc1OC 22074600 PZQBFYXTEWVKDE-UHFFFAOYSA-N 349.833 4.385 30 40 EIEB N#Cc1ccc([C@@H]2CC(O)=Nc3c2ncn3-c2cccc(F)c2)cc1 40288358 VDDAOYFPSGVLEI-INIZCTEOSA-N 332.338 4.007 30 40 EIEB CC(=O)c1ccc(/N=C2\SCCCN2C(=O)C2CCCCC2)cc1 101478167 BGIHSGXPJFMBDF-VXPUYCOJSA-N 344.480 4.423 30 40 EIEB C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@]2(O)C#CCl 104380638 RGENIWJSHAAOMP-FSGKZVOOSA-N 330.855 4.179 30 40 EIEB N#Cc1cc(N)c(N2CCCCC2)n1Cc1ccc(Cl)cc1Cl 225865418 JHXZNSZPUZEWEZ-UHFFFAOYSA-N 349.265 4.287 30 40 EIEB Oc1ccc(/N=C/c2cc(Br)c(N3CCCC3)o2)cc1 408848540 ZPBLUSATHOGVQN-LICLKQGHSA-N 335.201 4.099 30 40 EIEB Cc1ccc2nc([C@@H]3CCCN(Cc4cccc(C#N)c4F)C3)[nH]c2c1 611374394 NWDFIEPCBYTEOE-QGZVFWFLSA-N 348.425 4.262 30 40 EIEB N#Cc1c(-c2ccc(Cl)cc2)c(C#N)c2nc3ccccc3n2c1N 352662 LNQVPSXUGHJEGB-UHFFFAOYSA-N 343.777 4.133 30 40 EIEB C=CCOc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2(C)C(=O)/C(=N/O)C[C@@H]12 4897108 GEAGASREUCFHNN-DEUHSETCSA-N 337.419 4.037 30 40 EIEB O=C1/C(=N\OCc2ccc(F)cc2)c2ccccc2N1c1ccccc1 5483749 NCPGRFYAAKSLRW-ATJXCDBQSA-N 346.361 4.425 30 40 EIEB CCOc1cc(/C=C/C(=O)c2ccc(N(C)C)cc2)ccc1OC 7586636 CPZVQYIZONVMES-WUXMJOGZSA-N 325.408 4.056 30 40 EIEB O=C(/C=C/c1ccc(OC(F)F)cc1)c1ccc2c(c1)OCCCO2 7717162 CAJGOLNSHTZRKQ-XBXARRHUSA-N 346.329 4.345 30 40 EIEB Cc1sc(/N=C/c2cc([N+](=O)[O-])ccc2O)nc1-c1ccccc1 11613970 UIKRRDIPHXPAPJ-VCHYOVAHSA-N 339.376 4.483 30 40 EIEB N#Cc1ccccc1-c1ccccc1C(=O)NOCc1ccccc1 25039496 DYDNLZWAYPZPAQ-UHFFFAOYSA-N 328.371 4.087 30 40 EIEB O=c1[nH]c2ccccc2nc1-c1ccccc1/N=C/c1ccc(F)cc1 101203194 LKTTUIAWCPUCMZ-YDZHTSKRSA-N 343.361 4.480 30 40 EIEB C(=N/c1ccc(N2CCOCC2)cc1)\c1ccc(N2CCCCC2)cc1 145463026 VVIAIIHJDJABST-PTGBLXJZSA-N 349.478 4.264 30 40 EIEB O=C(O)c1cccc(-n2cccc2/C=N/c2ccc(F)cc2F)c1 409108123 VOAJCWOQMBOTLO-SRZZPIQSSA-N 326.302 4.204 30 40 EIEB O=C(O)c1ccc(/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)cc1 5631772 ZCAGWPJKSKSBCJ-RGVLZGJSSA-N 335.315 4.094 30 40 EIEB CCOc1ccccc1/N=C1/NC(=O)/C(=C/c2ccccc2F)S1 6870654 INPTTWNWKLIIFQ-WJDWOHSUSA-N 342.395 4.116 30 40 EIEB N#CCc1ccc(NC(=O)/C=C/c2ccccc2Br)cc1 8126653 NNURJXOTDOJPTD-JXMROGBWSA-N 341.208 4.167 30 40 EIEB N#C[C@@H](C(=O)Cc1cccc2ccccc12)c1nc2ccccc2[nH]1 12933368 GLSDBQUKWXDBSJ-KRWDZBQOSA-N 325.371 4.135 30 40 EIEB CCOc1ccc(-c2nnc(/N=C(\O)c3cccs3)s2)cc1 17113055 JQYSWKKECSPNNV-UHFFFAOYSA-N 331.422 4.302 30 40 EIEB C[C@@H](NC(=O)Nc1ccc(OCC#N)cc1)c1cc2ccccc2o1 43572472 XTRVSSCNKKWPTM-CYBMUJFWSA-N 335.363 4.218 30 40 EIEB Cc1c2c(cc3c1O/C(=C\c1cccs1)C3=O)CN(C(C)C)CO2 54333097 NMIAJRPPSGEKTC-PXNMLYILSA-N 341.432 4.233 30 40 EIEB CN(C)[C@@H](CNc1ccc(C#N)c(C(F)(F)F)c1)c1ccccc1 78582877 VCLNUGFJAUYNBG-KRWDZBQOSA-N 333.357 4.292 30 40 EIEB O[C@@H]1c2ccccc2-c2ccc(/N=C\c3ccc4c(c3)OCO4)cc21 104102158 XRSVANNHTJTWGJ-LASRTEAHSA-N 329.355 4.228 30 40 EIEB C=CCOc1ccc(/C=C\c2onc(C)c2[N+](=O)[O-])cc1OCC 408542484 JSKXGLLDSBMKBD-CLFYSBASSA-N 330.340 4.025 30 40 EIEB CCOc1cc(C)c(/C=N/OCc2ccccc2C#N)cc1OCC 408595826 OYWNWFIFPJHPLH-LPYMAVHISA-N 338.407 4.215 30 40 EIEB COc1cc(N2CCOCC2)ccc1/C=N/c1ccc(F)c(Cl)c1 409235356 OYNCVHNOPVPLJC-CIAFOILYSA-N 348.805 4.075 30 40 EIEB C[C@H](C#N)Sc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@H]1C 3356843 JOFQSDDFHBYVKU-UMVBOHGHSA-N 327.457 4.095 30 40 EIEB C=CCN/C(=N/c1ccccc1)NCc1cccc(C(F)(F)F)c1 4091411 HMNKRZMPKAAEEV-UHFFFAOYSA-N 333.357 4.258 30 40 EIEB CCOc1ccc2ccccc2c1/C=N/Nc1ccc(C(=O)O)cc1 4137349 OEKAIFKDVLQKKZ-FYJGNVAPSA-N 334.375 4.383 30 40 EIEB C=C(C)Cn1c(SCC)nc2sc3c(c2c1=O)CCCCC3 4438609 QGLHHPGEQRUXEW-UHFFFAOYSA-N 334.510 4.415 30 40 EIEB CCOc1ccc(-c2nnc(SCc3cccc(C#N)c3)o2)cc1 5170208 ZLVZKSWKUCDGLL-UHFFFAOYSA-N 337.404 4.299 30 40 EIEB N#Cc1cccc(C(=O)OCc2ncc(-c3ccc(Cl)cc3)o2)c1 7219606 HSZVNCCMVUVTKR-UHFFFAOYSA-N 338.750 4.224 30 40 EIEB CCCCCCCCCCCC1=C(O)C(=O)C=C(OC(C)=O)C1=O 8382372 WVPYXPCOBXYDAL-UHFFFAOYSA-N 336.428 4.318 30 40 EIEB biogenic,in-vitro C=CCOc1c(Cl)cc(CNCc2ccc(F)cc2)cc1OC 8470153 VKXITFJWBGZRIS-UHFFFAOYSA-N 335.806 4.342 30 40 EIEB COc1ccc(-c2nc(C=C3C(=O)c4ccccc4C3=O)cs2)cc1 14197015 JLWGRCIWFBQQQB-UHFFFAOYSA-N 347.395 4.281 30 40 EIEB COc1cc(SC)ccc1C(=O)Oc1ccc(C#N)cc1Cl 15554483 IMANORANRSTMHZ-UHFFFAOYSA-N 333.796 4.161 30 40 EIEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=N\Nc1ccc(Br)cc1 16102434 CVOAGYFSJXVZTN-UMMUAKONSA-N 335.245 4.242 30 40 EIEB O=C(/C=C/c1ccccc1)O/N=C(/c1ccc(F)cc1)c1cccnc1 27569548 CTFSNOZHGHNSDR-OYSUKKHGSA-N 346.361 4.230 30 40 EIEB CC(=O)c1ccc(C(=O)Nc2ccccc2SCCC#N)s1 95953497 NDIKFEVJHRVNNG-UHFFFAOYSA-N 330.434 4.209 30 40 EIEB C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@]21CO1 118918343 OULYBQZTBUFJRZ-CEGNMAFCSA-N 344.495 4.461 30 40 EIEB CC(=O)N(c1cccc(Br)c1)c1nc(C)cc(C)c1C#N 553061 LWMDRVIFMRNKIX-UHFFFAOYSA-N 344.212 4.017 30 40 EIEB N#Cc1ccc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1 12538551 RNMDMJDHFLOVOS-UHFFFAOYSA-N 344.399 4.187 30 40 EIEB C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3n2C)c1C 12538852 YOFJJVFWJOBHRB-UHFFFAOYSA-N 339.464 4.153 30 40 EIEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N[C@H](C)c1ccc2ccccc2c1 12926539 KOAQSSKRLBZIDX-HZPDHXFCSA-N 344.414 4.356 30 40 EIEB Cc1ccc(S(=O)(=O)O[C@@H](c2ccccc2)C(F)(F)F)cc1 16955193 ZQSPVDCJGDZANF-AWEZNQCLSA-N 330.327 4.004 30 40 EIEB O=C1c2ccccc2C(=O)N1/C(=N/C1CCCCC1)c1ccccc1 17064624 MOVLAJUGIHSQOK-ZBJSNUHESA-N 332.403 4.062 30 40 EIEB N#C[C@H](C(=O)/C=C/c1cccc2cccnc12)c1nc2ccccc2[nH]1 48789708 VQTKXMDXZRDAGW-SIFUEBAJSA-N 338.370 4.001 30 40 EIEB O=c1oc2ccccc2cc1-c1csc(/N=C/c2ccccc2O)n1 206285 FBTLQDDWPDJGCY-KEBDBYFISA-N 348.383 4.373 30 40 EIEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C)C3)ccc1O 289330 AOIBVXLIRCSRKC-JZOCJUILSA-N 326.421 4.209 30 40 EIEB COc1ccc(-c2c(C#N)c(C)nc3c2C(=O)c2ccccc2-3)cc1 545923 UMIONWWTGWTKKI-UHFFFAOYSA-N 326.355 4.149 30 40 EIEB C#CCOc1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1OCC 5017015 WHSAWTNVJVCETA-JLHYYAGUSA-N 344.434 4.245 30 40 EIEB N#Cc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 12556655 SNEDLEQIQDLWFV-UHFFFAOYSA-N 338.370 4.354 30 40 EIEB CC[C@H]1CS/C(=N\CCOC)N1Cc1ccc(Cl)cc1Cl 13148127 RNOBYNFNPHVJFC-VLFBTDHHSA-N 347.311 4.323 30 40 EIEB C=CCN(Cc1cccs1)Cn1nc(-c2ccccc2)[nH]c1=S 14245361 LNJSYJWVLSTJPI-UHFFFAOYSA-N 342.493 4.315 30 40 EIEB CN1/C(=C\C(=O)CSCc2ccco2)C(C)(C)c2ccccc21 18100447 XBQKYEKTYRUYPV-WQRHYEAKSA-N 327.449 4.393 30 40 EIEB N#Cc1ccc(OCCOC(=O)c2cc3cc(Cl)ccc3o2)cc1 18751203 LKPPQXTXGCNXOP-UHFFFAOYSA-N 341.750 4.194 30 40 EIEB N#Cc1cccc(CN(CCCO)Cc2ccc(Cl)c(Cl)c2)c1 78583672 DJGKGFNXNPIGDY-UHFFFAOYSA-N 349.261 4.250 30 40 EIEB N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1NCCc1ccccc1 96346552 AHITXPXITHQFPL-ZWKOTPCHSA-N 329.403 4.472 30 40 EIEB Cc1cc(C)c2c(c1)C(=O)/C(=C/c1csc(-c3ccccn3)n1)CO2 96401849 DRHGXYCSEJZXOV-NTEUORMPSA-N 348.427 4.481 30 40 EIEB C=CCN(CC=C)C(=S)NC(=O)c1ccc(-c2ccccc2)cc1 2136560 JHPNYXCQMQMKGU-UHFFFAOYSA-N 336.460 4.042 30 40 EIEB O=C1C=C(NCc2ccc(Cl)c(Cl)c2)C(=O)c2ccccc21 4701729 LTEQBWVGTUQLAV-UHFFFAOYSA-N 332.186 4.046 30 40 EIEB biogenic COc1ccccc1/C=C/C(=O)c1sc(-c2cccnc2)nc1C 6483822 AXCXJQBGGWRTMD-MDZDMXLPSA-N 336.416 4.418 30 40 EIEB CCOC(=O)c1ccc(N/C=C2\C(=O)[C@]3(C)CC[C@H]2C3(C)C)cc1 6711984 GJKXZQDMMOKRQJ-XXMWQYERSA-N 327.424 4.184 30 40 EIEB CCc1ccc(/C=C/C(=O)Nc2sc3c(c2C#N)CCCC3)o1 11689821 ZFVOXOVHHGFYKH-MDZDMXLPSA-N 326.421 4.306 30 40 EIEB O=C(/C=C1/Nc2ccccc2N=C1O)c1ccc(Br)cc1 17731095 ZKPCHDPKKSSUOC-NTEUORMPSA-N 343.180 4.229 30 40 EIEB Cc1ccccc1/N=C1\NC(=O)/C(=C/c2c[nH]c3ccccc23)S1 18153945 WBJSIZUOYHFQCS-YVLHZVERSA-N 333.416 4.368 30 40 EIEB Cc1ccc(N2C(=O)/C(=C/c3ccc(C#N)cc3)SC2=S)cc1 57546873 VCACOESGKXNKPX-YBEGLDIGSA-N 336.441 4.273 30 40 EIEB CCCCCCCCCCc1nnc(S)n1C[C@H]1CCCO1 97941837 FWMFARGOITZIDJ-OAHLLOKOSA-N 325.522 4.429 30 40 EIEB COc1ccc(NC(=O)C2(c3ccccc3F)CCCC2)c(C#N)c1 225682008 FLFPPTWJIOOZAO-UHFFFAOYSA-N 338.382 4.156 30 40 EIEB C=CCOc1ccccc1/C=C1/SC(=O)N(c2ccccc2)C1=O 408536408 ZHIORDBGFRYHPM-GHRIWEEISA-N 337.400 4.492 30 40 EIEB N#Cc1c(NC(=O)CSc2ccc(Cl)cc2)sc2c1CCC2 34890 YRIVGHHLQLBJGB-UHFFFAOYSA-N 348.880 4.493 30 40 EIEB COc1ccc(-n2cnc3cc(/N=C/c4ccccc4O)ccc32)cc1 255279 ZCEVNBDJZIXNQY-LPYMAVHISA-N 343.386 4.490 30 40 EIEB C[C@@H]1O[C@@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1=O 1685944 OMXRCYBPUAQSEN-OHIZPDRYSA-N 342.479 4.245 30 40 EIEB C=CC[N+]1(CCOC(=O)[C@@H](c2ccccc2)[C@H]2C=CCC2)CCCC1 1712599 JGKCDBJFFZMFPO-SFTDATJTSA-N 340.487 4.076 30 40 EIEB NC(=S)C(=S)/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 5749657 OYZNBOZKBLWCCA-UBKPWBPPSA-N 343.260 4.286 30 40 EIEB O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1N(CCc1ccccc1)Cc1ccccc1 6927344 PSTFDYKKBTVVQV-JPKQVFOTSA-N 334.463 4.360 30 40 EIEB C=CCOc1ccc(/C=N/NCc2ccccc2Cl)cc1OCC 8811901 BQDZAWLNYGLFFK-FYJGNVAPSA-N 344.842 4.427 30 40 EIEB O=C1/C(=C/c2cccc(O)c2)CCOc2cc(Br)ccc21 23702358 YCTNCFPASNUDGW-XYOKQWHBSA-N 345.192 4.204 30 40 EIEB COc1ccc(/C=N\Nc2nc(-c3ccccc3)cs2)cc1OC 31854361 BSEPFHLJLCBUOA-ODLFYWEKSA-N 339.420 4.273 30 40 EIEB N#Cc1cccc(C(=O)N(CCc2cccs2)Cc2ccco2)c1 75154754 DGEKTNPFNRUKQK-UHFFFAOYSA-N 336.416 4.098 30 40 EIEB C/C(=N\Nc1ccccc1Br)c1ccc2c(c1)OCCO2 96401412 CMDMNCXMQQGNHI-WOJGMQOQSA-N 347.212 4.056 30 40 EIEB COc1ccc2ccccc2c1/C=N\c1ccc(N2CCOCC2)cc1 101667523 BTAWTVFWLMFLHR-KQWNVCNZSA-N 346.430 4.436 30 40 EIEB CC(C)c1nc(SCc2cccc3ccccc23)nc(N)c1C#N 225892587 NQLUHIUETPESIX-UHFFFAOYSA-N 334.448 4.499 30 40 EIEB CCOc1cc2c(cc1/C=N\c1ccc(N(CC)CC)cc1)OCO2 409096632 LOBIIFYUJLCMCB-BKUYFWCQSA-N 340.423 4.411 30 40 EIEB O=C(c1ccc(OC(F)(F)C(F)F)cc1)C(F)(F)C(F)(F)F 575242834 KVYVBJQZAVXVNL-UHFFFAOYSA-N 340.141 4.304 30 40 EIEB COc1cc(O)c2c(c1)C=CCCC/C(=N/O)CCC[C@H](C)OC2=O 1076222547 MIBNXDXFYSSLFE-QYFFNRGQSA-N 347.411 4.144 30 40 EIEB biogenic COC[C@H]1O[C@]1(C(=O)c1ccccc1Cl)c1ccccc1Cl 1701457 BSDRRYYJSZPMDR-NVXWUHKLSA-N 337.202 4.117 30 40 EIEB Sc1nnc(-c2ccccc2)n1/N=C\c1cccc(Cl)c1Cl 4680164 DASZTWDYUPRZPX-NVMNQCDNSA-N 349.246 4.423 30 40 EIEB O=C(O)c1ccc(N/N=C/c2cc3ccccc3nc2Cl)cc1 5563094 IEFQXBVSDWMOGI-VXLYETTFSA-N 325.755 4.032 30 40 EIEB CCCOc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1 5892780 JYDLISZRFYDOLC-CPNJWEJPSA-N 338.436 4.279 30 40 EIEB O=C(/C=C/c1ccc(Cl)cc1)c1ccc(N2CCCC2=O)cc1 6605685 JOTMXIGACBNEBM-LFYBBSHMSA-N 325.795 4.363 30 40 EIEB C[C@@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)N1CCCCCC1 9990696 SMHDKYAPBDXCEF-QGZVFWFLSA-N 348.446 4.395 30 40 EIEB Cc1ccccc1/C=C1\Oc2cc(OC(=O)c3ccco3)ccc2C1=O 13778160 LSVSVBMEESHALD-ODLFYWEKSA-N 346.338 4.423 30 40 EIEB C=CCOc1cccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)c1 20493659 WCMVOPUIXFSJHB-ZDUSSCGKSA-N 331.799 4.311 30 40 EIEB Cc1cccnc1NC(=O)Nc1ccccc1S[C@H](C)CC#N 65453435 HVDMMRJGRAVFGG-CYBMUJFWSA-N 326.425 4.428 30 40 EIEB N#Cc1ccccc1CN(CCCO)Cc1ccc(Cl)c(Cl)c1 78583671 FGMPCWHJHJJOPY-UHFFFAOYSA-N 349.261 4.250 30 40 EIEB N#Cc1c(Sc2cccc(C(F)(F)F)c2)nc2sccn12 1384855 RCHNGWGCFKJODM-UHFFFAOYSA-N 325.340 4.437 30 40 EIEB Cc1ccc(NCc2nnc(SCC#N)n2-c2ccccc2)c(C)c1 2074143 CIWAXZYJTLBGPT-UHFFFAOYSA-N 349.463 4.112 30 40 EIEB O=[N+]([O-])c1ccc(O)c(/C=N/c2nc(-c3ccccc3)cs2)c1 4643874 WEHOGRSUNLNPPI-RQZCQDPDSA-N 325.349 4.175 30 40 EIEB O=C(O/N=C(\c1ccccc1)c1ccncc1)c1ccccc1Cl 5151713 UQAKAWNXRNJZLI-RELWKKBWSA-N 336.778 4.344 30 40 EIEB CC(=O)Nc1ccc(N/C=C/C(=O)c2ccc(OC(C)C)cc2)cc1 6245576 AVIDXIUNSFTCII-OUKQBFOZSA-N 338.407 4.241 30 40 EIEB O/N=C/c1cc(Cl)ccc1OCc1ccc(Br)cc1 11798770 ZFPGXCNQGOLXAX-CAOOACKPSA-N 340.604 4.490 30 40 EIEB Cc1noc2c1[C@H](c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2 13733241 NYGIDHMFPJLMRH-INIZCTEOSA-N 326.371 4.323 30 40 EIEB COc1ccc(CN/N=C/c2ccc(Cl)c(Cl)c2)cc1OC 20196718 NDZGPTNPIJQZOL-DJKKODMXSA-N 339.222 4.134 30 40 EIEB C[C@@H](Nc1ccc(C#N)cn1)c1ccc(OCc2cccnc2)cc1 52073642 PQBFDAQIVPNMMN-OAHLLOKOSA-N 330.391 4.100 30 40 EIEB C#CCN(Cc1ccco1)C(=O)Nc1cccc(-c2nccs2)c1 63393214 WQDWUZXUEVBSAB-UHFFFAOYSA-N 337.404 4.070 30 40 EIEB O=[N+]([O-])c1cccc(CO/N=C/c2cccn2-c2ccc(F)cc2)c1 408593027 OEYKYSLYPAHBFP-UDWIEESQSA-N 339.326 4.075 30 40 EIEB COc1cc(-c2c(-c3ccccc3)c(C)[nH]c(=N)c2C#N)ccc1C 408978019 GROZAGJDHTWQMY-UHFFFAOYSA-N 329.403 4.325 30 40 EIEB N#Cc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 190211 YAERQWKCZQNZLI-UHFFFAOYSA-N 338.370 4.354 30 40 EIEB CC(C)(C)c1ccc(-c2nc(C#N)c(NC[C@@H]3CCCO3)o2)cc1 546836 VDGMHHMOMROGMV-HNNXBMFYSA-N 325.412 4.102 30 40 EIEB C=CCNc1nc(-c2ccncc2)nc(-c2ccc(Cl)cc2)c1C#N 3029404 HQJGZBOXBMKVNU-UHFFFAOYSA-N 347.809 4.329 30 40 EIEB COc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1C 4682239 DURCYCLXDMOBKZ-LENJVWSZSA-N 332.469 4.093 30 40 EIEB CCC[C@@H](OC(=O)C(F)(F)F)C1=C(Cl)CC(C)(C)CC1=O 5247019 DWMXXNQVTKALRF-SNVBAGLBSA-N 326.742 4.143 30 40 EIEB O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C/C=C/c1ccco1 5376742 HKIGXRZMVOFIEQ-GSPDUGTFSA-N 330.796 4.381 30 40 EIEB CCOc1ccccc1/N=C1/NC(=O)/C(=C/c2cccc(F)c2)S1 6870645 VOVZICJLECOCDJ-WJDWOHSUSA-N 342.395 4.116 30 40 EIEB N#Cc1ccc(CSc2nnc(C3CC3)n2-c2ccccc2)cc1 8391612 NCTSPXQFFFFPMT-UHFFFAOYSA-N 332.432 4.309 30 40 EIEB N#Cc1ccccc1-c1ccc(Cn2cnc3sccc3c2=O)cc1 12993880 YHQMBFQBLKEOCK-UHFFFAOYSA-N 343.411 4.045 30 40 EIEB CC(=O)/N=C1\c2ccccc2CN1c1ccc(Br)c(C)c1 15912964 WWVFUABAEJFZLX-HTXNQAPBSA-N 343.224 4.071 30 40 EIEB O=C(O/N=C(\c1ccncc1)c1ccc(Cl)cc1)c1cccs1 16430595 QNFUFXYTUZWVRU-SILNSSARSA-N 342.807 4.406 30 40 EIEB Cc1ccc(-n2nc(C)c3c(-c4cccs4)c(C#N)c(N)nc32)cc1 20403682 PXJQOVXFOOJUGE-UHFFFAOYSA-N 345.431 4.220 30 40 EIEB O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C/c1ccccc1F 33348149 YMWCMEARQFKKKI-NTEUORMPSA-N 332.787 4.371 30 40 EIEB CCCCCCCCCCCCNC(=O)C(=O)NC1CCCCC1 59103799 IWHWNKGCXHOHNP-UHFFFAOYSA-N 338.536 4.472 30 40 EIEB N#Cc1cccc(/C=C/C(=O)Nc2cccc(-n3cc[nH]c3=S)c2)c1 69558753 FTZTWFICTLRLMR-BQYQJAHWSA-N 346.415 4.058 30 40 EIEB Cc1cc(=O)oc2cc(/N=C(\O)N(C)[C@H](C)c3ccccc3)ccc12 82103374 DFBZTFMMINOVOR-CQSZACIVSA-N 336.391 4.340 30 40 EIEB Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C\c2ccco2)cc1 104094088 UJLQWWKTPBKCDT-UYRXBGFRSA-N 340.404 4.139 30 40 EIEB C=CCOc1c(Cl)cc(CNc2cccc([N+](=O)[O-])c2)cc1OC 408553841 BLEFQMRRAYVPDM-UHFFFAOYSA-N 348.786 4.434 30 40 EIEB N#Cc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)cc1 3438552 NAGJTRRPGLDQRS-UHFFFAOYSA-N 339.826 4.454 30 40 EIEB C=C(C)Cn1c([C@@H]2CC(=O)N(c3ccccc3F)C2)nc2ccccc21 4033431 VEDJOJFRQFSFGQ-OAHLLOKOSA-N 349.409 4.272 30 40 EIEB C[C@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)c2C#N)C1 4611938 IKJPBFXZEUMVCN-APHBMKBZSA-N 336.460 4.487 30 40 EIEB COc1ccc2cc(/C(C)=N/Nc3cccc(C(=O)O)c3)ccc2c1 5163319 GLPQZEDXHVDIDU-FYJGNVAPSA-N 334.375 4.383 30 40 EIEB C=CCN(CC=C)Cc1c(C)nc2c(OC)ccc(Cl)c2c1O 8717390 KFXYFCJJZPFELM-UHFFFAOYSA-N 332.831 4.085 30 40 EIEB CC(C)c1nc(OCC(=O)c2ccccc2)c(C#N)c2c1CCCC2 12325161 AEGFARDGWFGONL-UHFFFAOYSA-N 334.419 4.217 30 40 EIEB Cc1csc(SCCC(=O)Nc2ccc(C#N)c(Cl)c2)n1 32871094 RJYAJTXAWCMKCN-UHFFFAOYSA-N 337.857 4.098 30 40 EIEB Cc1ccsc1CNC(=O)N(Cc1ccc(C#N)cc1)C(C)C 66179677 WZBVZWYTCRNMOE-UHFFFAOYSA-N 327.453 4.048 30 40 EIEB C=CCN(Cc1ccc(C#N)cc1)C(=O)c1ccc(-c2cnco2)cc1 69615351 JOESTQNSGORADB-UHFFFAOYSA-N 343.386 4.042 30 40 EIEB N#CCSc1cccc(C(=O)N(C2CC2)C2Cc3ccccc3C2)c1 79468191 VFLQRYUEPPTIFG-UHFFFAOYSA-N 348.471 4.074 30 40 EIEB N#CCC1CCN(C(=O)Nc2ccnc(Oc3ccccc3)c2)CC1 97237816 ZHMPISWLTAZDBI-UHFFFAOYSA-N 336.395 4.031 30 40 EIEB CCc1ccc2c(c1)/C(=N/Nc1nc(-c3ccccc3)cs1)C(=O)N2 100399307 NPRNUWIZXPGFKU-UHFFFAOYSA-N 348.431 4.141 30 40 EIEB CCCCCCCOc1ccc(C(=O)N2CCOCC2)c(Cl)c1 100566880 RMYWMDCGGQEVSY-UHFFFAOYSA-N 339.863 4.162 30 40 EIEB O/C(=N/C1(c2nccs2)CCCC1)c1cccc([C@H]2CCOC2)c1 328908609 MEWASHGKGNGKCL-INIZCTEOSA-N 342.464 4.421 30 40 EIEB Oc1cccc(/N=C\c2cc(Br)c(Br)o2)c1 408953998 RIZFKYNPQDDAFY-NSIKDUERSA-N 344.990 4.261 30 40 EIEB N#Cc1c(NC(=O)c2ccccc2Br)sc2c1CCC2 501585 XPZUOIDOIVSNPN-UHFFFAOYSA-N 347.237 4.123 30 40 EIEB C=CCNC(=O)c1cc(-c2ccc(OCC)cc2)nc2ccccc12 2086417 DVFWQZMFELEWJB-UHFFFAOYSA-N 332.403 4.216 30 40 EIEB CCN(CC)c1ccc(/C=N\N=C(/S)Nc2ccccc2)cc1 5237128 DRCVCGPCPLQWDM-RGEXLXHISA-N 326.469 4.265 30 40 EIEB C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1cc(Cl)cc(Cl)c1O 5504641 WOGXGFBMNAZTMU-CAOOACKPSA-N 340.166 4.443 30 40 EIEB Cc1ccc(C[C@H](C#N)Sc2nc(-c3ccccc3F)n[nH]2)cc1 6879658 IANQOVCNFWJSJC-CQSZACIVSA-N 338.411 4.146 30 40 EIEB COc1cccc(C(=O)O/N=C(\C)[C@H]2C[C@H]2c2ccc(F)cc2)c1 12350701 FWHQLNQEJVBFLP-YAHSPCSVSA-N 327.355 4.171 30 40 EIEB Cc1ccc2c(c1)O[C@H](c1cc(Cl)cc3c1OCOC3)C/C2=N\O 13302271 REJOFOZEQWTVFH-AWZALFRUSA-N 345.782 4.217 30 40 EIEB O=C(/N=C1/N=C2C=CC=CN2Cc2ccccc21)c1ccccc1Cl 13303064 NLSQBLPSANHUBQ-FCDQGJHFSA-N 347.805 4.225 30 40 EIEB Cc1cc(Br)cc(/C=N/c2ccc([N+](=O)[O-])cc2)c1O 16269541 STAGWIMGKGHCTF-LZYBPNLTSA-N 335.157 4.122 30 40 EIEB COc1cccc(/C=C/c2nc(C#N)c(N3C[C@H](C)C[C@@H](C)C3)o2)c1 16768414 YJGHWANUASRDEH-FHFZEBMASA-N 337.423 4.208 30 40 EIEB Cc1cc(C)nc(N/N=C/C2=Cc3cc(Cl)cc(Cl)c3OC2)n1 36843667 AYGCBDADRGFEOP-FBCYGCLPSA-N 349.221 4.274 30 40 EIEB CC(C)c1n[nH]c(/N=C(\O)Cc2cn(C(C)C)c3ccccc23)n1 72405289 ZCCLFHRUKKVSFV-UHFFFAOYSA-N 325.416 4.294 30 40 EIEB Cc1ccc(C(=O)[C@H](C#N)C(=O)[C@@H]2CCC[C@H](C(F)(F)F)C2)s1 100871534 WNJJXXJIXNFSPQ-GRYCIOLGSA-N 343.370 4.317 30 40 EIEB CCc1ccc(N/N=C2\C(=O)Nc3c2cccc3C(F)(F)F)cc1 223742794 AFCWBNBHDFRPAA-UHFFFAOYSA-N 333.313 4.036 30 40 EIEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 224665194 IIBDUOFOHRKKGF-UHFFFAOYSA-N 341.354 4.087 30 40 EIEB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2ccc(C)cc2C#N)c1C 1644189096 YDWOMEAFICLZHY-AWEZNQCLSA-N 340.448 4.378 30 40 EIEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccc(C(=O)OCC)cc1)C2 468919 CXBVUQWXOGDQKD-FOIQADDNSA-N 327.424 4.184 30 40 EIEB CCN(CC)c1ccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)cc1 4867090 GYOFTPBDKZJKCY-UDWIEESQSA-N 345.830 4.330 30 40 EIEB N#Cc1cccc(NC(=O)Nc2ncccc2OCc2ccccc2)c1 6898809 UGGPYOCOTMIGDI-UHFFFAOYSA-N 344.374 4.176 30 40 EIEB CCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO 32840894 KVYUBFKSKZWZSV-DVBCCOPCSA-N 328.493 4.140 30 40 EIEB C[C@H](NC(=O)Nc1ccc(OCC#N)cc1)c1cc2ccccc2o1 43572471 XTRVSSCNKKWPTM-ZDUSSCGKSA-N 335.363 4.218 30 40 EIEB Cc1ccccc1S(=O)(=O)/N=C(\O)C1(c2cccc(Cl)c2)CC1 48426430 UJFNOQWDNHCTGY-UHFFFAOYSA-N 349.839 4.025 30 40 EIEB Cc1nc(SCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)oc1C 55236889 SLBLDBLORZJMAX-YVLHZVERSA-N 342.464 4.264 30 40 EIEB Cc1oc(-c2ccsc2)nc1C[S@](=O)Cc1ccc(C#N)cc1 84056889 ZEWNJQLCAIKEIK-QHCPKHFHSA-N 342.445 4.032 30 40 EIEB Cc1ccc(NC(=O)C(C)(C)C)cc1NCc1cc(C#N)n(C)c1C 95429084 FVQFADWTFJARCU-UHFFFAOYSA-N 338.455 4.110 30 40 EIEB Cc1noc(C(C)C)c1C(=O)Nc1ccccc1SCCC#N 95944778 DGRWTLRNNLNBEH-UHFFFAOYSA-N 329.425 4.365 30 40 EIEB O=C(c1ccccc1)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 357639 KERUSDMZSDYKOL-FYJGNVAPSA-N 346.342 4.282 30 40 EIEB C=CCOc1cccc(NC(=O)COc2ccc(C(C)C)cc2)c1 8904919 FOZUFLAIJOVPMC-UHFFFAOYSA-N 325.408 4.392 30 40 EIEB O=C(/C=C/c1c(Cl)cccc1Cl)c1ccc2[nH]c(=O)[nH]c2c1 12810593 VRNUEQKGFGWRCC-FNORWQNLSA-N 333.174 4.059 30 40 EIEB O=c1c(/C=N/n2cc(-c3ccccc3)[nH]c2=S)coc2ccccc12 32765187 UMGUMBWFXHSXAL-KEBDBYFISA-N 347.399 4.201 30 40 EIEB CCN(CC)c1ccc(/N=C/c2ccc(O[C@@H](C)C(=O)O)cc2)cc1 59248235 YAWWUWLVWPIEIF-HBBMIWKISA-N 340.423 4.135 30 40 EIEB C=CCN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 224690055 CXQMMPYXTFXIRA-UHFFFAOYSA-N 339.819 4.169 30 40 EIEB CCCCOc1ccc(NC(=O)[C@@](C)(CC(C)C)OC)cc1C#N 225793394 FLFWXRSIXXLWDU-LJQANCHMSA-N 332.444 4.127 30 40 EIEB O=[N+]([O-])c1ccc(O)c(/N=C/c2cccn2-c2ccc(Cl)cc2)c1 408851243 APDZVLCEHCZCCC-YBFXNURJSA-N 341.754 4.495 30 40 EIEB CC(C)(C)n1cnc2cc(/N=C/c3cc([N+](=O)[O-])ccc3O)ccc21 1501220 KLJBCXDKKRVSGA-VXLYETTFSA-N 338.367 4.156 30 40 EIEB CCN(CC)CCCNc1oc(-c2cccc(Cl)c2)nc1C#N 2410897 MCTCFRQYPIHWTI-UHFFFAOYSA-N 332.835 4.010 30 40 EIEB Cc1ccc(-c2ccc(OCC(=O)NC3(C#N)CCCCC3)cc2)cc1 3323523 ARINFHMLLGPKIE-UHFFFAOYSA-N 348.446 4.384 30 40 EIEB Cc1ccccc1Nc1nnc(SC[C@@H](C#N)CCC#N)s1 7032389 HGWVCLIKARXPJJ-GFCCVEGCSA-N 329.454 4.126 30 40 EIEB COc1cc(/C=C/C(=O)c2cccc(Cl)c2)cc(OC)c1OC 7743200 TXPJCJNSJKJUNU-BQYQJAHWSA-N 332.783 4.262 30 40 EIEB CCc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCCC3)C2=O)cc1 9053682 PXUQNOGJMLSIPK-MOSHPQCFSA-N 349.430 4.167 30 40 EIEB C=CCN(Cc1cccs1)S(=O)(=O)c1ccc2ccccc2c1 9726656 AUPMNNYWYVNWLU-UHFFFAOYSA-N 343.473 4.278 30 40 EIEB COc1ccc(OC)c([C@@H]2CCCN2Cc2ccc(C#N)cc2F)c1 11436503 ZCKYGTOIKMQORW-IBGZPJMESA-N 340.398 4.052 30 40 EIEB O=[N+]([O-])c1ccc(O)c(/C=N\c2ccc(Cl)c3cccnc23)c1 25692601 SMIHUVQXPFKXJE-OCKHKDLRSA-N 327.727 4.253 30 40 EIEB CC[C@@H](NC(=O)Nc1ccc(C#N)cc1)c1ccccc1OC(F)F 40088367 VMXBSZMXYWKLKZ-OAHLLOKOSA-N 345.349 4.432 30 40 EIEB C[C@@H](C#N)Oc1ccc([C@@H]2NC(=O)c3sc4ccccc4c3N2)cc1 78765270 YMLLMWITBUCZIJ-VOJFVSQTSA-N 349.415 4.046 30 40 EIEB C=CCN1CCC(N[C@@H](c2cccc(C(F)(F)F)c2)C2CC2)CC1 91334244 AKOUDCADEQERTM-GOSISDBHSA-N 338.417 4.397 30 40 EIEB CCN1C(=O)CS/C1=N/N=C(\C)c1ccc(-c2ccccc2)cc1 100075791 SCLXNPBCMDHVQZ-UCUGPLMPSA-N 337.448 4.029 30 40 EIEB CCCCC[C@H](O)C/C=C1\C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O 100612358 TUXFWOHFPFBNEJ-WHYHPIPXSA-N 334.456 4.200 30 40 EIEB in-vitro CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc2ccccc2c1 101475426 RLBRVMQLJCJROW-ZBJSNUHESA-N 328.375 4.030 30 40 EIEB Cc1c(C2CCCCC2)noc1NC(=O)c1ccc(F)c(C#N)c1 297612607 BKYPNNOTEJGFDX-UHFFFAOYSA-N 327.359 4.294 30 40 EIEB C=CCc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1 1615445 PWFZXRVPWWSQCQ-UHFFFAOYSA-N 330.296 4.032 30 40 EIEB CCOC(=O)[C@H]1S/C(=N\c2ccc(Cl)cc2Cl)N=C1C 17196509 FXAIPGPXKTYENW-DUQXYPDUSA-N 331.224 4.120 30 40 EIEB O=C1C[C@H](c2ccccc2)N1/N=C/c1cc(Cl)cc(Cl)c1O 71283025 PTKZEHUFMFFLEM-MRGVZLDZSA-N 335.190 4.007 30 40 EIEB COc1ccc(CN2CCCCC[C@@H]2c2c(C)n[nH]c2C)cc1C#N 95452684 BPPIQEKEIPXBJU-GOSISDBHSA-N 338.455 4.024 30 40 EIEB C/C(=N/Nc1cccc(C)c1)c1cc2c(C)cc(=O)oc2c(C)c1O 96343758 PZYZTSNMKPIPAR-STZFKDTASA-N 336.391 4.260 30 40 EIEB CCCCCCCCCCOC(=O)CCN[C@H](CC(C)C)C(=O)O 103007073 YZNLNKIJBPDHNN-QGZVFWFLSA-N 343.508 4.149 30 40 EIEB CSc1nsc(N/N=C/c2c(O)ccc3ccccc23)c1C#N 4482125 XWBDZCNUZBRQLI-GIJQJNRQSA-N 340.433 4.041 30 40 EIEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 5223029 CKWQIRUPSJUXDK-MHWRWJLKSA-N 334.173 4.193 30 40 EIEB Cc1ccc(SCC#CC#CC[S@@](=O)c2ccc(C)cc2)cc1 6487653 KOOKUTBPOUQZNH-QHCPKHFHSA-N 338.497 4.210 30 40 EIEB CCOc1cc(/C=C/C(=O)c2cccc(OC)c2)cc(Cl)c1O 7742380 YYBQPRRZDBEOSN-BQYQJAHWSA-N 332.783 4.349 30 40 EIEB COCCSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N 8843595 DKFNAPYEQAUITA-UHFFFAOYSA-N 338.354 4.378 30 40 EIEB C=CCc1cc(C(=O)N[C@H](C)c2ccc(OCC)cc2)ccc1OC 30869657 DIOBFRHJHWIJRZ-OAHLLOKOSA-N 339.435 4.313 30 40 EIEB CC1CCN(Cc2ccc(CNCc3cccc(C#N)c3)cc2)CC1 44862057 MYPNKDDFJZXXPX-UHFFFAOYSA-N 333.479 4.080 30 40 EIEB CCCCCCCCCCNC(=O)C(=O)Nc1cc(C)cc(C)c1 408709225 QCWQSVCGGDTTKI-UHFFFAOYSA-N 332.488 4.499 30 40 EIEB Oc1c(/C=N/c2ccccn2)cc(Br)c2ccccc12 499536 NJGRZGCCZYHLST-VXLYETTFSA-N 327.181 4.454 30 40 EIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCC[C@@H]4C)[C@H]3C[C@H]12 4028398 DLJKJOVMBJSDEP-YKFXCJJJSA-N 331.500 4.175 30 40 EIEB biogenic CCC[C@H]1CC(=O)C2=C(C1)NN=C(c1ccc(Br)cc1)C2 5193983 LVSUAZUDCMBZSH-LLVKDONJSA-N 347.256 4.180 30 40 EIEB N#Cc1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCCC2 5268348 LMBYUBMGHAQCJO-UHFFFAOYSA-N 328.412 4.209 30 40 EIEB CN(C)c1ccc(/C=C\C(=O)c2ccccc2)cc1Br 5732660 OQRRXBHCKXWVFK-LUAWRHEFSA-N 330.225 4.411 30 40 EIEB CCc1ccc(/N=C2\NC(=O)[C@@H](Cc3ccccc3Cl)S2)cc1 5931539 CVFIFOPJVBUGQK-MRXNPFEDSA-N 344.867 4.364 30 40 EIEB O=C1/C(=C/c2cc3c(cc2Br)OCO3)Cc2ccccc21 7742169 ILHDVLANAWAPNC-WUXMJOGZSA-N 343.176 4.000 30 40 EIEB Cc1nn(Cc2ccccc2)c(C)c1/C=C1\Cc2c(O)cccc2C1=O 11336153 LPWYWQAVNVPMKW-GZTJUZNOSA-N 344.414 4.076 30 40 EIEB CCOC(=O)c1c(/N=C/c2ccc(C)cc2O)sc2c1CCC2 13126223 KIHKDXASBNNIJX-VXLYETTFSA-N 329.421 4.178 30 40 EIEB N#Cc1ccccc1S(=O)(=O)Oc1ccc2oc3ccccc3c2c1 22453532 DVVZUNQWHQRCTK-UHFFFAOYSA-N 349.367 4.225 30 40 EIEB CCOc1ccc(/C=N/c2nc3c(s2)CCCC3)cc1[N+](=O)[O-] 32601355 XCYDXDNLHDRITG-LICLKQGHSA-N 331.397 4.079 30 40 EIEB C[C@@H](Nc1oc(-c2ccccc2[N+](=O)[O-])nc1C#N)c1ccccc1 35672456 ZTXPTGUAZDCKIR-GFCCVEGCSA-N 334.335 4.295 30 40 EIEB CSc1ccc(C(=O)/C=C2\C(=O)Nc3c(Cl)cccc32)cc1 35686355 ARBPNXGTTYBGCZ-LCYFTJDESA-N 329.808 4.280 30 40 EIEB CCCCCCCCCCNC(=O)C(=O)Nc1ccc(OCC)cc1 408708707 LEQXFDBDNOOZHW-UHFFFAOYSA-N 348.487 4.281 30 40 EIEB C=Cn1cc[n+](CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1 4551091 KQKHALYBKNSXNT-UHFFFAOYSA-O 341.475 4.060 30 40 EIEB Cc1ccccc1/C=N/Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 5274502 IFTWIIGQJPRPDD-VCHYOVAHSA-N 338.392 4.473 30 40 EIEB CC(C)(C)c1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)cc1 6075317 KKUIJVBQAWANCL-CIAFOILYSA-N 344.422 4.250 30 40 EIEB N#C[C@H](C(=O)CCCOc1ccc(Cl)cc1Cl)c1ccccn1 6831146 ZNOCTDHEOKMFFL-ZDUSSCGKSA-N 349.217 4.424 30 40 EIEB CCOc1ccc(/N=C2\NC(=O)/C(=C/c3cccs3)S2)cc1 6870443 DGMKLTFZTOHIFR-UVTDQMKNSA-N 330.434 4.038 30 40 EIEB CC(C)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 12403670 YZOZZECPLGUQED-LICLKQGHSA-N 328.328 4.072 30 40 EIEB Cc1cc(C(F)(F)F)c(C#N)c(SCc2cnc(C)s2)n1 58380323 SPLDLQKKODRQPL-UHFFFAOYSA-N 329.372 4.338 30 40 EIEB CO[C@](C)(C(=O)[C@@H](C#N)c1nc2ccccc2s1)c1ccccc1 69697510 DNKHGTCLNNKHFC-KUHUBIRLSA-N 336.416 4.034 30 40 EIEB Cc1cc(C)c(COCc2cc(/C=N/O)c(C)cc2C)cc1/C=N/O 100535242 CRYCJHITCIBMRL-VGENTYGXSA-N 340.423 4.253 30 40 EIEB Brc1cc(/C=N/Nc2ccccc2)oc1N1CCCC1 408852284 RRABVMDJMYVINF-GZTJUZNOSA-N 334.217 4.088 30 40 EIEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N/c3cccnc3)c2C)c1 408966729 NCSXZWLCKAQDOE-YDZHTSKRSA-N 347.418 4.416 30 40 EIEB O=C(O)c1ccc(-n2cccc2/C=N/c2ccc(F)cc2F)cc1 409238650 LJHQDASKNKTKKG-SRZZPIQSSA-N 326.302 4.204 30 40 EIEB N#Cc1cccc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1 1083811724 IQYJXCZEMJAHEL-UHFFFAOYSA-N 347.205 4.498 30 40 EIEB Cc1cc(SC[C@@H]2CCCCO2)n2c(nc3ccccc32)c1C#N 4269419 YMLFRYNBHJIRLQ-AWEZNQCLSA-N 337.448 4.329 30 40 EIEB CNc1ccccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1=O 4667333 OMBMSKYKLFKUDF-DHZHZOJOSA-N 333.309 4.003 30 40 EIEB O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc2[nH]c(=O)[nH]c2c1 9885058 YAUOOIDNFDMEBN-ZZXKWVIFSA-N 333.174 4.059 30 40 EIEB N#Cc1c(/N=C/c2cc(Br)ccc2O)sc2c1CCC2 12363985 BXODHNKFPZENSS-QGMBQPNBSA-N 347.237 4.327 30 40 EIEB C=CCNC(=O)c1cc2c(C)nn(Cc3ccccc3Cl)c2s1 15424803 JZFICAZTRHEUHG-UHFFFAOYSA-N 345.855 4.024 30 40 EIEB Cc1ccccc1-n1ncc(C(=O)Nc2cccc(C#N)c2)c1C1CC1 29753960 JUVUAASVJHWLLC-UHFFFAOYSA-N 342.402 4.182 30 40 EIEB CCc1ccc(CC)c(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 31667220 ULNYUYHWIYNUMD-WQRHYEAKSA-N 342.355 4.074 30 40 EIEB Cc1nc([C@H](C)NC(=O)c2ccccc2-c2ccccc2C#N)cs1 69657310 MPTVLLDFWKQVOT-ZDUSSCGKSA-N 347.443 4.481 30 40 EIEB CC[C@H](c1ccccc1)[C@H]1CCCN1C(=O)COc1ccc(C#N)cc1 72277192 CQHLIKHSVVFTQR-NHCUHLMSSA-N 348.446 4.122 30 40 EIEB CCOC(=O)[C@@H]1S/C(=N\c2ccc(Cl)c(Cl)c2)N=C1C 102915822 KJBNRWAVJKJRJE-XSKXUOKSSA-N 331.224 4.120 30 40 EIEB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C#CCl 118914852 SCKRQJZQWRFQPI-URNIPBEBSA-N 348.914 4.241 30 40 EIEB C=CCOc1ccc(NC(=O)COc2cccc3ccccc23)cc1 218910474 RCTBEDNKZYFIFR-UHFFFAOYSA-N 333.387 4.422 30 40 EIEB C=CCSc1ccccc1C(=O)Nc1ccc(OC)c(OC)c1 219797919 YPAATFPCQMITRH-UHFFFAOYSA-N 329.421 4.234 30 40 EIEB C=CCNC(=O)c1ccc(OC)c(COc2ccc3ccccc3c2)c1 224309602 TVICGMHNKGLLTI-UHFFFAOYSA-N 347.414 4.343 30 40 EIEB N#Cc1cc(N)c(N2CCCCC2)n1Cc1cccc2ccccc12 225865507 NFTUTLMJTFKAKG-UHFFFAOYSA-N 330.435 4.134 30 40 EIEB C[C@H]1CCc2c(sc(/N=C/c3c[nH]c4ccccc34)c2C(N)=O)C1 501680 WZDUHCNQWWOGPY-ZOCVZFIWSA-N 337.448 4.204 30 40 EIEB CC(=O)Nc1sc(N/N=C/c2ccco2)nc1-c1ccc(C)cc1 4981734 YNZOTPSNEGSNMX-VCHYOVAHSA-N 340.408 4.116 30 40 EIEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3OC)S2)cc1 5376394 CHARTXBZIIEMQF-ATVHPVEESA-N 338.432 4.149 30 40 EIEB N#Cc1c(/N=C/c2cc3c(cc2Cl)OCO3)sc2c1CCC2 8376352 VYTSMIUWHMQIPW-FBCYGCLPSA-N 330.796 4.241 30 40 EIEB Cc1onc(-c2ccccc2)c1C(=O)Nc1sc(C)c(C)c1C#N 17070888 SOHVYGDUUBMOIL-UHFFFAOYSA-N 337.404 4.452 30 40 EIEB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(CC#N)cc1 30852347 BXPRKVYSRGCYEF-KRWDZBQOSA-N 328.799 4.202 30 40 EIEB Cc1ccccc1CN(Cc1cccnc1)C(=O)c1ccc(C#N)cc1 48312612 OZXNIKAGSZIOEM-UHFFFAOYSA-N 341.414 4.104 30 40 EIEB Cc1ccc(-c2cc(C(=O)Nc3cc(C#N)cn3C(C)(C)C)on2)cc1 84171847 MPTAKZJGSOIHDR-UHFFFAOYSA-N 348.406 4.331 30 40 EIEB CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C/CCCC(=O)O 100360041 MYHXHCUNDDAEOZ-JLGPIWRLSA-N 334.456 4.056 30 40 EIEB endogenous,in-man C/C(=N\NS(=O)(=O)c1ccc(C(C)(C)C)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 101160190 QIEHSKBOHOBIFX-DGZCOHADSA-N 348.512 4.075 30 40 EIEB C=CCOc1ccc(C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)cc1 219640909 YZYUEYRVMSWXIQ-SFHVURJKSA-N 337.419 4.284 30 40 EIEB C=CCc1cc(/C=N\c2ccc(C)c([N+](=O)[O-])c2)cc(OCC)c1O 408859023 SBIVEGQVINSFJK-NDENLUEZSA-N 340.379 4.487 30 40 EIEB COc1ccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c(C)c1 408967609 WDBIBWUXCZPDPD-MHWRWJLKSA-N 342.395 4.034 30 40 EIEB CCOc1ccc(-c2nc(C#N)c(Nc3ccc(OC)cc3)o2)cc1 544556 PFJKAZCVYYMGJW-UHFFFAOYSA-N 335.363 4.364 30 40 EIEB COC[C@@H]1O[C@]1(C(=O)c1ccccc1Cl)c1ccccc1Cl 1701456 BSDRRYYJSZPMDR-DOTOQJQBSA-N 337.202 4.117 30 40 EIEB CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1C#N 2750617 GIHXEYACYGADDO-UHFFFAOYSA-N 349.799 4.305 30 40 EIEB C[C@H](Nc1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1C#N 11039226 PZAAZJFYKJQBQH-NSHDSACASA-N 333.313 4.016 30 40 EIEB COc1ccc(/C=C2\Oc3ccc(Br)cc3C2=O)cc1 16734250 XKJSSWKYGXXJBE-NVNXTCNLSA-N 331.165 4.074 30 40 EIEB biogenic,in-vitro N#CCN(Cc1ccccc1)Cc1cc(Cl)c2c(c1)OCCCO2 40155683 MYIWJFZQZLFKOB-UHFFFAOYSA-N 342.826 4.027 30 40 EIEB C[C@H](OC(F)(F)[C@H](F)C(F)(F)F)C(F)(F)[C@H](F)C(F)(F)F 100424939 TZMQCOROQZMJIS-YVZJFKFKSA-N 346.111 4.420 30 40 EIEB CCCC[C@@](C)(OCC)C(=O)Nc1ccc(OCCC)c(C#N)c1 225825248 TWPNJDZGOWEJLD-LJQANCHMSA-N 332.444 4.271 30 40 EIEB N#CCN(C(=O)C[C@@]12CCCC[C@@H]1C2(F)F)c1ccc(Cl)cc1 598846154 UEMYTSAFPIKIKA-HOCLYGCPSA-N 338.785 4.412 30 40 EIEB N#Cc1ccccc1COC(=O)/C=C/c1cccc(C(F)(F)F)c1 5112231 WDCUCZOXCIPHJO-CMDGGOBGSA-N 331.293 4.334 30 40 EIEB COc1ccc(/N=C\c2ccc(N(CCC#N)CCC#N)cc2)cc1 17187268 ZBUQTHHDOXDXHP-KQWNVCNZSA-N 332.407 4.080 30 40 EIEB Cc1cc(C)nc(N/N=C2/CCCc3nc(-c4ccccc4)sc32)n1 60798636 IWQRSSZPPLHXHB-KQWNVCNZSA-N 349.463 4.369 30 40 EIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC[C@H](C)C4)[C@H]3C[C@@H]12 105368870 YELLOXCLALIHRR-BAAGBELRSA-N 331.500 4.033 30 40 EIEB biogenic CSc1nnc(-c2ccccc2)n1/N=C/c1c[nH]c2ccccc12 289535 RABZITGOVLAIPM-UDWIEESQSA-N 333.420 4.031 30 40 EIEB C=CCOc1cccc(/C=C2\N=C(c3ccccc3Cl)OC2=O)c1 2081194 KUJITVKUMYQDRJ-ATVHPVEESA-N 339.778 4.249 30 40 EIEB N/C(Cc1ccc(Cl)cc1)=N\OC(=O)c1cccc2ccccc12 4690333 PDIPALLOXOFUBU-UHFFFAOYSA-N 338.794 4.165 30 40 EIEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc4ccccc4[nH]3)o2)cc1 5452258 PFSNQXSDBOCWGG-YBFXNURJSA-N 347.334 4.177 30 40 EIEB O=c1oc2ccccc2cc1-c1cnc(N/N=C/c2ccccc2)s1 5899316 ISIHNVRRVATYAD-SRZZPIQSSA-N 347.399 4.363 30 40 EIEB CCOc1ccc2c(c1)O/C(=C/c1cn(C)c3ccc(OC)cc13)C2=O 8993341 VTNGQSWFEYDTDR-AWQFTUOYSA-N 349.386 4.202 30 40 EIEB O=C(/C=C/c1ccccc1)O/N=C(\c1ccccc1)c1cccnc1 12653777 XQBHEAMARLUQMY-VKHGTZOXSA-N 328.371 4.091 30 40 EIEB N/C(Cc1ccccc1Cl)=N/OCc1cc(-c2ccccc2)no1 58497733 OZGGKFCGEJVLEU-UHFFFAOYSA-N 341.798 4.027 30 40 EIEB N#Cc1ccc(NC(=O)N(Cc2ccccc2)CC2CCOCC2)cc1 69698318 QCTUMODIYBGQNE-UHFFFAOYSA-N 349.434 4.019 30 40 EIEB CC(C)c1csc([C@@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n1 72297225 YYTAAEXXIONIJC-MRXNPFEDSA-N 339.464 4.158 30 40 EIEB C=CCO/N=C(\C)C1=C(O)CC(C)(C)[C@@H](c2cccc(C)c2)C1=O 100935994 XXUZWFBTZDZSSH-SXZORUHJSA-N 327.424 4.468 30 40 EIEB CCN(CC)c1ccc(/C=N/c2cc([N+](=O)[O-])ccc2F)c(O)c1 357916 XTQZXKFOKDNAJV-YBFXNURJSA-N 331.347 4.036 30 40 EIEB N#CC1(C#N)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H]1c1ccccc1 4182992 YYDXDXFJSIRKMC-ZETIMSEASA-N 330.431 4.219 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C2/CCC[C@@H]3CCCC[C@H]23)c([N+](=O)[O-])c1 8652264 QXHASNYQLHTHPM-WFJUQYBCSA-N 332.360 4.261 30 40 EIEB C#CCOc1ccc(Cl)cc1/C=N/NCc1ccccc1Cl 8811768 NGDUMLSGIWIGHQ-CIAFOILYSA-N 333.218 4.129 30 40 EIEB COc1ccc([C@@H]2C[C@@H]2/C(C)=N/OC(=O)c2ccc(F)cc2)cc1 12350616 JSTWPIVFSOQCCS-YAHSPCSVSA-N 327.355 4.171 30 40 EIEB N#Cc1cccc([C@H]2Nc3ccccc3C(=O)N2c2cccc(F)c2)c1 12752847 RIXSSLWOGZZGKW-FQEVSTJZSA-N 343.361 4.468 30 40 EIEB O=C1N/C(=N/c2cccc3ccccc23)S/C1=C/c1cccnc1 35648056 IGMNXVGAQOUCAN-GZTJUZNOSA-N 331.400 4.126 30 40 EIEB N#C[C@@H](C(=O)Cc1c[nH]c2cc(F)ccc12)c1nc2ccccc2s1 69569631 WIVDBBFLJDCYGM-AWEZNQCLSA-N 349.390 4.336 30 40 EIEB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C#CCl 118924427 SCKRQJZQWRFQPI-TVWVXWENSA-N 348.914 4.241 30 40 EIEB O=C(O)c1ccc(COc2ccccc2/C=N\c2ccccc2O)cc1 408858391 RZBAKSSCUFTNNF-XKZIYDEJSA-N 347.370 4.420 30 40 EIEB COc1ccc(/C=N/N=C2c3ccccc3-c3ccccc32)cc1O 1710163 WOKDMWCGKHATIE-LPYMAVHISA-N 328.371 4.253 30 40 EIEB C=C(C)Cn1c([C@@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 4943166 SGURGBRVPQDODR-QGZVFWFLSA-N 345.446 4.441 30 40 EIEB C=CCSc1nnc(NC(=O)c2cc3c(s2)CCCC3)s1 7594147 UVMNJHIJLLVPEJ-UHFFFAOYSA-N 337.495 4.009 30 40 EIEB C=CCN1C(=O)/C(=C\c2ccc(O)cc2)S/C1=N\c1ccccc1 12363577 RSNJMOWLEPNASJ-YWKYIXQJSA-N 336.416 4.182 30 40 EIEB Cc1cnc(SC[C@H](O)c2ccc(Cl)cc2Cl)c(C#N)c1 16268678 OIJOVUUOVHWTRO-AWEZNQCLSA-N 339.247 4.394 30 40 EIEB O=C(CN/C=C\C(=O)c1cc(Cl)ccc1Cl)c1ccccc1 16476549 PXRSAJIRBPSJKI-HJWRWDBZSA-N 334.202 4.162 30 40 EIEB COC(=O)c1ccc(/C=N/OCc2ccc(Cl)c(Cl)c2)cc1 21540527 KGELEFVIDRGVPF-DJKKODMXSA-N 338.190 4.331 30 40 EIEB N#CC1(NC(=O)CSCc2ccc(Cl)cc2)CCCCCC1 40050477 QLUJQHUHYVXRQM-UHFFFAOYSA-N 336.888 4.306 30 40 EIEB COc1ccc(C2(C(=O)NCc3ccc(C#N)cc3)CCCCC2)cc1 58440768 LAJJSUBMRJLIGO-UHFFFAOYSA-N 348.446 4.085 30 40 EIEB CCN(CCC#N)c1ncnc2scc(-c3ccc(OC)cc3)c12 75093125 ASFWEPIZUJDRRA-UHFFFAOYSA-N 338.436 4.107 30 40 EIEB C=CCOc1ccc(NC(=O)C2(c3ccc(C)cc3)CCCC2)cn1 225933342 AODQSLPNMBABKX-UHFFFAOYSA-N 336.435 4.405 30 40 EIEB COc1cccc(/C=N/c2cccc(C(=O)O)c2C)c1OC(C)C 409014963 QZOXRIYSJOJHEQ-RGVLZGJSSA-N 327.380 4.240 30 40 EIEB O=[N+]([O-])c1cc(/N=C/c2cccn2-c2ccc(O)cc2)ccc1Cl 409021483 JUVBDUVVDZMVGU-YBFXNURJSA-N 341.754 4.495 30 40 EIEB O=C(c1ccc(OC(F)F)cc1)C(F)(F)C(F)(F)C(F)(F)F 575360905 LJILDXCYXLJZOA-UHFFFAOYSA-N 340.141 4.304 30 40 EIEB C/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)/C=C/c1cccc([N+](=O)[O-])c1 4199481 OXAQEGPGLKNUSF-WOKGKLDWSA-N 338.319 4.189 30 40 EIEB Cc1cc(SCC(=O)C(C)(C)C)n2c(nc3ccccc32)c1C#N 4269856 CITLMYQOIHJBBG-UHFFFAOYSA-N 337.448 4.375 30 40 EIEB C#CCN(C[C@@H]1CCCO1)C(=O)Nc1ccccc1-c1cccs1 72268178 QATGOZOXRMCNSO-HNNXBMFYSA-N 340.448 4.061 30 40 EIEB C#CCOC(=O)/C=C/c1ccc(-c2ccc(Br)c(C)c2)o1 226256591 QFPGQGICFVKYEU-RMKNXTFCSA-N 345.192 4.207 30 40 EIEB O[C@@H](Cc1ccccc1)C(Cc1ccccc1)=NNc1ccccc1 245241195 YSGGCLOKRHTGKD-QFIPXVFZSA-N 330.431 4.301 30 40 EIEB C=CCc1cc(C=O)cc(OC)c1OCCOc1ccc(C)cc1 4502092 ZKTWUIVENSBTEB-UHFFFAOYSA-N 326.392 4.002 30 40 EIEB Cc1ccc(C(C)(C)C)cc1SCC(=O)N[C@@](C)(C#N)C(C)C 7492506 KNCZGFXUKPLFLN-IBGZPJMESA-N 332.513 4.439 30 40 EIEB N#Cc1cccc(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1 7651702 NDHQHYWDURBYKI-UHFFFAOYSA-N 344.370 4.368 30 40 EIEB N#CCc1ccc(NC(=O)c2ccc(COc3ccccc3)o2)cc1 8126570 ZSHCJIYDFUBSEK-UHFFFAOYSA-N 332.359 4.177 30 40 EIEB C=CCn1c(SCc2cccc(Cl)c2)nnc1-c1cccnc1 16755569 QWAUKVGPJJFRTG-UHFFFAOYSA-N 342.855 4.472 30 40 EIEB Cc1ccc(N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)cc1Cl 38166565 SPWITMNAWUNULF-REZTVBANSA-N 340.166 4.362 30 40 EIEB O=C(NCC#Cc1ccccc1)c1c[nH]cc1-c1ccc(Cl)s1 63914652 IHPIVOYQOPSDLD-UHFFFAOYSA-N 340.835 4.178 30 40 EIEB C#CCOC(=O)/C=C/c1ccc(-c2ccc(Br)cc2F)o1 73638329 NWUQXBQNAWPROB-VMPITWQZSA-N 349.155 4.038 30 40 EIEB Cc1nc(-c2ccccc2F)sc1C(=O)/C=C/c1csnn1 77564254 KVXLZXBLNSASHB-VOTSOKGWSA-N 331.397 4.005 30 40 EIEB N#Cc1cc(N)c(Cc2cccc(Cl)c2)n1Cc1cccc(F)c1 225855021 PFTBKTBFZLTFME-UHFFFAOYSA-N 339.801 4.374 30 40 EIEB COc1ccc(Nc2nc3c(C)cc(C)cc3cc2C#N)c(OC)c1 349937 ZFVMBDJTARIGTL-UHFFFAOYSA-N 333.391 4.484 30 40 EIEB C/C(=N\OC(=O)C1CC1)c1sc(-c2ccc(Cl)cc2)nc1C 1406839 KKCKPHSTRZGZIU-VXLYETTFSA-N 334.828 4.449 30 40 EIEB N#C[C@@H](C(=O)c1ccco1)c1nc2ccc(C(F)(F)F)cc2s1 3246117 RKEPASQUAUDTDT-VIFPVBQESA-N 336.294 4.398 30 40 EIEB Cc1nn(Cc2ccccc2)c(C)c1C=C1C(=O)c2ccccc2C1=O 7740392 FWYMLSMIYXDBKB-UHFFFAOYSA-N 342.398 4.011 30 40 EIEB COc1ccc(/C=N/NCc2c(Cl)cccc2Cl)cc1OC 9195247 LWIDUCSKUBYIMU-DJKKODMXSA-N 339.222 4.134 30 40 EIEB O=C(NC/C(=N/Nc1ccc(F)cc1)c1ccccc1)c1ccccc1 18193632 UNELHTKGPSCWBX-QQTULTPQSA-N 347.393 4.072 30 40 EIEB N#Cc1ccc(C(=O)/C=C/c2ccc(OCc3cscn3)cc2)cc1 25048281 BKPUBVXHZRBTTJ-BJMVGYQFSA-N 346.411 4.490 30 40 EIEB C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O 35464901 WTKBZJAWPZXKJU-XWDORNJCSA-N 346.467 4.202 30 40 EIEB endogenous,in-man COc1cccc(/C=N/c2cccc(Cl)c2C)c1O[C@H](C)C(=O)O 409231774 KNQSSQDFTCXMBE-HMASQMOLSA-N 347.798 4.260 30 40 EIEB C#CCSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1 4061635 GTQYGLIYKGPZKB-UHFFFAOYSA-N 348.406 4.280 30 40 EIEB CC(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(F)c1)C2=O 5689892 OVIYYKOJGXVXOA-MFOYZWKCSA-N 326.323 4.003 30 40 EIEB N#Cc1ccc(C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)cc1 6886532 IDROBLVHNBMKNT-UHFFFAOYSA-N 341.342 4.212 30 40 EIEB C#CCOc1ccc(CNCc2ccccc2Cl)cc1OCC 39976521 PPOCWLAKUZQRHQ-UHFFFAOYSA-N 329.827 4.041 30 40 EIEB COc1cc(/C=C/C(=O)c2ccc(F)c(Cl)c2)ccc1OCC#N 40140040 CEIJKDNFKYTYCE-QHHAFSJGSA-N 345.757 4.286 30 40 EIEB O=C1C(=C2Nc3cc(Cl)c(Cl)cc3N2)C(=O)c2ccccc21 100937260 OETUODRFSXIBBJ-UHFFFAOYSA-N 331.158 4.122 30 40 EIEB O=C1Nc2c(cccc2C(F)(F)F)/C1=N/Nc1ccc(Cl)cc1 223742066 ORONEIXVKCCLAE-UHFFFAOYSA-N 339.704 4.127 30 40 EIEB C=CCOc1cccc(NC(=S)NCc2ccc(OCC)cc2)c1 225431986 IYMMKIOIGBYLKS-UHFFFAOYSA-N 342.464 4.137 30 40 EIEB O=S(=O)(C/C(O)=N/C1CCCCCC1)Cc1ccccc1C1CC1 329798017 GFFGFNKLZFBRGS-UHFFFAOYSA-N 349.496 4.158 30 40 EIEB OC(=Nc1ccsc1)[C@H](Cc1cnc[nH]1)/N=C(/O)C1CCCCC1 330031866 FFSRFDXVQFTBQS-HNNXBMFYSA-N 346.456 4.207 30 40 EIEB COc1ccc(C(=O)Nc2sc3c(c2C#N)C[C@H](C)CC3)cc1 169014 HPPXAOAYJFQKKK-LLVKDONJSA-N 326.421 4.005 30 40 EIEB N#CC1(C#N)[C@H](C(=O)c2ccc(Br)cc2)C12CCCCC2 499513 UJFMAPCCRFXTHX-OAHLLOKOSA-N 343.224 4.246 30 40 EIEB Cc1cccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c2C)c1 4047988 MHGPDEMLXNCVKM-SRZZPIQSSA-N 349.394 4.152 30 40 EIEB CCCCCNc1ccc(C#N)c(OCCN2CCCC[C@H]2C)c1 4522451 GEBPRIZEKVVPEZ-QGZVFWFLSA-N 329.488 4.414 30 40 EIEB C=CCOc1ccc(Br)cc1/C=N/Nc1ccccc1 6262111 XOCWTQRCZUWIRR-LDADJPATSA-N 331.213 4.460 30 40 EIEB N#Cc1ccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1 7884123 MYLLAFMUVAFUHV-NRFANRHFSA-N 339.398 4.325 30 40 EIEB C[C@@H](Sc1ccc2ccccc2n1)C(=O)Nc1cccc(C#N)c1 8706049 RWKGBQCZZCVNPB-CYBMUJFWSA-N 333.416 4.226 30 40 EIEB COc1ccc([C@@H]2CCCN2Cc2ccc(C#N)cc2F)c(OC)c1 11439949 LBJGMAAVPFZXHT-IBGZPJMESA-N 340.398 4.052 30 40 EIEB N#Cc1ccc(-c2ccc(/C=N\NC(=S)Nc3ccccc3)o2)cc1 15227149 NKWZMBVTCMKNOH-BKUYFWCQSA-N 346.415 4.139 30 40 EIEB CCc1oc(C(=O)[C@@H](C#N)C(=O)Nc2cc(Cl)ccc2C)cc1C 101652926 UYWUWAHASODRFG-CYBMUJFWSA-N 344.798 4.073 30 40 EIEB CCOC(=O)c1cccc(N/C=C\C(=O)c2ccc(Cl)cc2)c1 104723924 CGXPUJQTSDOQND-KHPPLWFESA-N 329.783 4.325 30 40 EIEB C#C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1N(C)C 118924247 ZOWVLJRMRYFRHP-GLMUNCEMSA-N 339.523 4.308 30 40 EIEB C(=N/c1nc2ccccc2n1CCN1CCCCC1)\c1cccs1 196168 SIHXQHBGFVHAIS-HMMYKYKNSA-N 338.480 4.334 30 40 EIEB C[C@H](Oc1ccccc1C#N)C(=O)Nc1cc(Cl)ccc1Cl 3445299 SGZWTOXVEYMMFG-JTQLQIEISA-N 335.190 4.271 30 40 EIEB COc1ccc(Br)cc1/C=N/Nc1ccc(F)cc1F 4925623 JAHVTFSOWGISSD-QGMBQPNBSA-N 341.155 4.182 30 40 EIEB O=C(O)C[C@H](/N=C(\S)Nc1ccccc1)c1ccc(Cl)cc1 5934352 STNXPTGJAVYEPR-AWEZNQCLSA-N 334.828 4.254 30 40 EIEB Clc1cccc(Cl)c1CO/N=C/c1ccc(-n2cccn2)nc1 6925649 XBWRLNVWYJUQTN-UFFVCSGVSA-N 347.205 4.125 30 40 EIEB Cc1ccc(/C=C2\Oc3cc(OC(=O)c4ccco4)ccc3C2=O)o1 13759390 ULBHOVHZONDPNR-YVLHZVERSA-N 336.299 4.016 30 40 EIEB CN(Cc1ccccc1)c1oc(/C=C/c2ccc(F)cc2)nc1C#N 20446657 VNRKLLVTLAMINK-FMIVXFBMSA-N 333.366 4.492 30 40 EIEB CCOC(=O)c1[nH]c2c(c1C)C(=O)/C(=C\c1ccc(Cl)cc1)CC2 33581584 BBPCNKULGXNZJR-RAXLEYEMSA-N 343.810 4.366 30 40 EIEB C=C[C@H]1OC[C@@]2(COC(=O)NC3CCCCC3)[C@H](C)C=C(C)[C@H]1[C@H]2C 106898162 AETPGHAWXAGDBJ-HGNHLGAKSA-N 347.499 4.465 30 40 EIEB biogenic C=CCc1cc(/C=N/c2ccc(NC(C)=O)cc2)cc(OCC)c1O 408851479 KLLGRIQLLMHKFV-FYJGNVAPSA-N 338.407 4.228 30 40 EIEB Oc1ccccc1/N=C\c1cc(Br)c(N2CCCC2)o1 408854074 XAUWKDBZKWOAFU-YVLHZVERSA-N 335.201 4.099 30 40 EIEB Cc1c(Cl)cccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)F 2312198 RMIGUGYDXPSKRP-UHFFFAOYSA-N 337.622 4.420 30 40 EIEB CC(=O)Nc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1 5163804 UJAIKHWGBWOPBR-SRZZPIQSSA-N 338.798 4.293 30 40 EIEB Cc1ccc(N(CCC#N)C(=O)COc2ccc(F)c(Cl)c2)cc1 7126356 CHNQTFMGLMBWPH-UHFFFAOYSA-N 346.789 4.113 30 40 EIEB COc1ccc(C(=O)/C=C/c2ccc(O)c(Br)c2)cc1 7939535 XKYPCEZOCNDCNO-KRXBUXKQSA-N 333.181 4.059 30 40 EIEB COc1ccc(CNC(=O)c2ccccc2-c2ccccc2C#N)cc1 8272622 MTZGLUGLPLNYHN-UHFFFAOYSA-N 342.398 4.164 30 40 EIEB Cc1nn(-c2ccccc2)c(C)c1/C=N/C1=NN(c2ccccc2)CC1 13957980 KICBOKAWNCTNDE-PXLXIMEGSA-N 343.434 4.132 30 40 EIEB Cc1oc(C)c(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c1C 23881852 NCFQZNWGYLQHHF-UHFFFAOYSA-N 330.387 4.252 30 40 EIEB CCN(C(=O)Nc1cccc(C(C)=O)c1)[C@@H](C)c1ccc(C#N)cc1 58277671 UICXFGCZWSGMIO-AWEZNQCLSA-N 335.407 4.376 30 40 EIEB CC[C@H](C)N(Cc1ccccc1)C(=O)Nc1ccc(OCC#N)cc1 69666661 PDBRNIOCWKOASE-INIZCTEOSA-N 337.423 4.422 30 40 EIEB C#CCOC(=O)c1ccc2[nH]c(-c3cc(Cl)ccc3Cl)nc2c1 226236096 ZTKOYXLQYFVRLC-UHFFFAOYSA-N 345.185 4.327 30 40 EIEB N#Cc1ccccc1CO/N=C/c1ccc(N2CCCCC2)c(F)c1 408593522 AMZQYSQWBJEEHH-OEAKJJBVSA-N 337.398 4.238 30 40 EIEB CCCCCCCCCNC(=O)C(=O)Nc1ccc(Cl)cc1F 408706791 DHLWSSJKUPMGHB-UHFFFAOYSA-N 342.842 4.284 30 40 EIEB C/C(=N\Nc1nc2ccccc2[nH]1)c1ccccc1Br 5695248 MUDUJKZPHHCXPY-VXLYETTFSA-N 329.201 4.162 30 40 EIEB COc1ccccc1CN/N=C/c1ccc(OCc2ccccc2)cc1 20761313 PZLTVRABFSCIDX-HZHRSRAPSA-N 346.430 4.398 30 40 EIEB Clc1ccc(-c2ccc(/C=N/Nc3ccc(Cl)nn3)o2)cc1 24036977 CAMNWIDILKUVAO-GIJQJNRQSA-N 333.178 4.489 30 40 EIEB N#C[C@H](c1ccccc1)c1ccc(NC(=O)c2ccon2)cc1Cl 104260656 KUXJJEQVLWCGBD-OAHLLOKOSA-N 337.766 4.236 30 40 EIEB CCCCOc1ccc(NC(=O)C2(OC)CCCCC2)cc1C#N 225805460 COPOMKSAECGJMZ-UHFFFAOYSA-N 330.428 4.025 30 40 EIEB COc1cccc(Oc2c(N)cc(C#N)n2Cc2cccc(C)c2)c1 225884007 CMUQCKAAKSYXLY-UHFFFAOYSA-N 333.391 4.100 30 40 EIEB CCOc1ccccc1NC1=C(Cl)C(=O)c2ccccc2C1=O 87491 QOMDVZZHWUWJDC-UHFFFAOYSA-N 327.767 4.027 30 40 EIEB Cc1cc(-c2ccccc2)nc(N/N=C/c2cc(Cl)ccc2O)n1 4154843 ZMXUDXBPYHFUPN-RGVLZGJSSA-N 338.798 4.257 30 40 EIEB C=CCOc1ccccc1/C=C1\N=C(c2ccc(Cl)cc2)OC1=O 4838250 BALGWOQAVSHMPR-VBKFSLOCSA-N 339.778 4.249 30 40 EIEB COc1ccc2c(c1)O[C@H](C)C/C2=N/OC(=O)c1ccc(Cl)cc1 8221904 LZRVEUPGVROMOG-IJAAGYKOSA-N 345.782 4.081 30 40 EIEB CC(=O)Nc1sc(N/N=C/c2ccccc2)nc1-c1cccs1 9065383 TWVZIGRMMWBHBP-LICLKQGHSA-N 342.449 4.276 30 40 EIEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)SC1=Nc2ccccc2CS1 12781028 PPAFTIFTZXTVKH-SJKOYZFVSA-N 347.509 4.097 30 40 EIEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N[C@@H](C)c1ccc2ccccc2c1 12926551 KOAQSSKRLBZIDX-HOTGVXAUSA-N 344.414 4.356 30 40 EIEB Cc1ccc(O)c(/C=N/CCCNc2ccc(Cl)cc2[N+](=O)[O-])c1 16284621 BELOUOCDZMCBLV-YBFXNURJSA-N 347.802 4.183 30 40 EIEB COc1cccc(/C=C/C(=O)c2nc(-c3ccccc3)[nH]c2C)c1OC 32915310 SPAHMCQKCNPALU-OUKQBFOZSA-N 348.402 4.298 30 40 EIEB Cc1sc(NC(=O)CC#N)nc1-c1ccc(Cl)c(Cl)c1 72333500 WLCPATAUSPBPDN-UHFFFAOYSA-N 326.208 4.278 30 40 EIEB CC1(C)CC(=O)C(=CN[C@@H](c2ccc(Cl)cc2)C2CC2)C(=O)C1 102401196 IMDJYJDYEYLOSS-GOSISDBHSA-N 331.843 4.223 30 40 EIEB COC(=O)c1cccc(/N=C/c2cccn2-c2ccc(OC)cc2)c1C 408952197 LDVMJDQYGUYLLD-HYARGMPZSA-N 348.402 4.332 30 40 EIEB Cc1cccc(NC(=O)[C@H](C)Sc2nc(C)c(C)c(C)c2C#N)c1 5089270 YXBWPHHVNLJCIH-HNNXBMFYSA-N 339.464 4.306 30 40 EIEB CC(=O)O/N=C(\c1ccccc1)c1ccc2ccccc2c1OC(C)=O 5383318 FEIBPOGYXVMSOB-LSDHQDQOSA-N 347.370 4.081 30 40 EIEB O=[N+]([O-])c1cc(Cl)cc(/C=N/Nc2ccccc2Cl)c1O 38186416 KKUJTFPRQJTKHJ-FRKPEAEDSA-N 326.139 4.053 30 40 EIEB CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)C[N+](C)(C)Cc1ccccc1)C2 100820749 OTIVBJHOCIYBBP-UEXGIBASSA-N 330.492 4.021 30 40 EIEB C[C@@H]1C(=O)C=C[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](OC(=O)c3ccccc3)CC[C@H]21 257345559 BGCIOIYBKMOBLE-PNFRSAMFSA-N 338.447 4.430 30 40 EIEB N#CC1(C#N)[C@H](c2ccccc2)[C@H]1C(=O)C12CC3CC(CC(C3)C1)C2 4182991 YYDXDXFJSIRKMC-QEECUZNISA-N 330.431 4.219 30 40 EIEB CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C)cc2)cc1 5906645 QAJSABQPUPGVLG-XDHOZWIPSA-N 338.436 4.197 30 40 EIEB Cc1nc2n(n1)[C@H](c1cccc3ccccc13)C1=C(C[C@@H](C)CC1=O)N2 19959729 ROCXNOGCIVPNEJ-MPBGBICISA-N 344.418 4.008 30 40 EIEB N#Cc1cccc(CNC[C@H](c2cccc(Cl)c2)N2CCCC2)c1 30911003 ZINPBXPJMQWQJA-HXUWFJFHSA-N 339.870 4.138 30 40 EIEB CCCO[C@@]1(C(=O)Nc2ccc(OCC)c(C#N)c2)CCC[C@@H](C)C1 225854458 OQLRQXAMYZXLAE-QRWLVFNGSA-N 344.455 4.271 30 40 EIEB CCN/C(S)=N/N=C/c1ccccc1OCc1ccccc1Cl 1968929 AISZEOYIEYROHC-RGVLZGJSSA-N 347.871 4.148 30 40 EIEB O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NN=C1CCCCC1 5208176 IKOJTYXVWQYEDY-UHFFFAOYSA-N 346.265 4.254 30 40 EIEB O=C1COc2ccc(C(=O)/C=C/c3cccc(Cl)c3Cl)cc2N1 5335727 CFHSBPBLQVYFEO-GQCTYLIASA-N 348.185 4.220 30 40 EIEB O=c1[nH]c2cc(/N=C/c3ccc4c(c3)OCO4)ccc2c2ccccc12 16921844 UYEQRUURHXEGIV-SSDVNMTOSA-N 342.354 4.161 30 40 EIEB Cc1nc(-c2ccc(/N=C/c3cc(O)[nH]c(=S)n3)cc2)cs1 16932450 BFGFWNXOFVJJCP-FRKPEAEDSA-N 328.422 4.027 30 40 EIEB C=CCSc1ccccc1NC(=O)Cc1cnn(-c2ccccc2)c1 25030770 XFAYYPJQHUBHGJ-UHFFFAOYSA-N 349.459 4.332 30 40 EIEB O/C(CN1CCC[C@H]1c1ccccc1)=N\c1nnc(-c2ccccc2)o1 31559879 YMFXDNMNCFMHCY-KRWDZBQOSA-N 348.406 4.162 30 40 EIEB C=CCSc1ccccc1C(=O)Nc1cc(C(=O)OC)ccc1C 219802270 VDIFKQSMPIQVNZ-UHFFFAOYSA-N 341.432 4.312 30 40 EIEB CCCOc1ccc2ccccc2c1/C=N\Nc1nc(C)cc(C)n1 409017867 GGCFRXCEZRJFOL-BKUYFWCQSA-N 334.423 4.481 30 40 EIEB COc1ccc(OCc2nc(C#N)c(NCc3ccc(C)cc3)o2)cc1 108116 VTUVFFOXBQRJNW-UHFFFAOYSA-N 349.390 4.054 30 40 EIEB COc1ccc(Cl)cc1N/C=C/C(=O)c1ccc(OC)c(OC)c1 479042 NOAVZPQLDMYLAI-CMDGGOBGSA-N 347.798 4.174 30 40 EIEB C[C@H](C#N)Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 3412947 LOICQASEMZSWJG-LLVKDONJSA-N 344.827 4.244 30 40 EIEB CCCOc1ccc(/C=N/NCc2ccccc2OC)cc1OCC 20763137 IAQSZXZYMODKSE-KGENOOAVSA-N 342.439 4.006 30 40 EIEB CCc1ccc2ncc(C#N)c(Nc3ccc(OC)cc3OC)c2c1 23119219 UJMNHAMGLILXAA-UHFFFAOYSA-N 333.391 4.430 30 40 EIEB CCc1ccc(N2CC(=O)/C(=C3\Sc4ccccc4N3C)C2=N)cc1 334157786 ZKTODUVBOHNENY-AYJQPYAOSA-N 349.459 4.069 30 40 EIEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(-c2ccc(Cl)cc2)o1 409098912 MREWWZLJIDRZST-VXLYETTFSA-N 342.742 4.349 30 40 EIEB COc1ccc(C(=O)/C(C#N)=N/Nc2ccc(Cl)cc2Cl)cc1 353345 TVLKCCXFUNCFGK-RCCKNPSSSA-N 348.189 4.176 30 40 EIEB Cc1ccsc1/C=C1\Oc2cc(OC(=O)C(C)C)ccc2C1=O 539901 ZIOCGGNGMCFAQI-DHDCSXOGSA-N 328.389 4.234 30 40 EIEB Cc1cc(OCC(=O)Nc2ccccc2SCC#N)ccc1Cl 3476881 RRZWADVZUJZDFM-UHFFFAOYSA-N 346.839 4.282 30 40 EIEB CCOC(=O)COc1ccccc1C(=O)/C=C/c1ccccc1Cl 32912823 VDXGEMIVYUBCIP-VAWYXSNFSA-N 344.794 4.178 30 40 EIEB C[C@@H](C#N)CSc1ccccc1NC(=O)N[C@H](C)Cc1ccco1 69622795 FIMIPDNDBPNCEE-UONOGXRCSA-N 343.452 4.284 30 40 EIEB O=C(/C=C/c1ccc(F)c(F)c1)c1ccc(-n2cncn2)cc1Cl 89768224 WJHONZINOQALFB-QHHAFSJGSA-N 345.736 4.095 30 40 EIEB CC1=NN(c2ccccc2)C(=N)/C1=N\Nc1ccc2ccccc2c1 102569865 LCZLPABFFJGMSK-KNODSWFNSA-N 327.391 4.481 30 40 EIEB C[C@H]1CCc2c(c(-c3ccccc3)n(Cc3ccco3)c(=O)c2C#N)C1 170622681 APOYSCONHPQZAE-HNNXBMFYSA-N 344.414 4.153 30 40 EIEB Cc1ccc(/N=C2\S/C(=C/c3ccc(F)cc3)C(=O)N2C)cc1 213170271 HMPHNCOJSWIINJ-PDFVYNHPSA-N 326.396 4.368 30 40 EIEB O/N=C/c1cc(Cl)ccc1OCc1cccc(Br)c1 216853856 QUSVYWSEGGHOHC-CAOOACKPSA-N 340.604 4.490 30 40 EIEB Cc1ccc2c(c1)CC[C@H](/C(O)=N/Cc1nc3cccc(C)c3n1C)O2 330002207 AVYKKQYEWVJLIM-GOSISDBHSA-N 349.434 4.040 30 40 EIEB C=C(C)CC[C@]12O[C@H](C=C1C)C(Cl)(Cl)C(=O)C2(Cl)Cl 3851862 JQOCZZPQCHHVLC-KOLCDFICSA-N 344.065 4.357 30 40 EIEB N#Cc1ccc(NC(=O)Cc2ccc(Br)cc2)cc1Cl 4524382 DTZLXMYDGQTDDO-UHFFFAOYSA-N 349.615 4.155 30 40 EIEB C[C@H](/C=N\Nc1nncn1/N=C/[C@H](C)c1ccccc1)c1ccccc1 5531329 DAWQNEJZRBSNSB-UTALHTKASA-N 346.438 4.117 30 40 EIEB CC[C@@H](C)Oc1c(/C=N/Nc2ccc([N+](=O)[O-])cc2)cccc1OC 6391117 IZUJJALXEAHIIZ-KZKLBEMASA-N 343.383 4.227 30 40 EIEB CC1(C)C/C(=N\O)c2cc(-c3ccc(Br)cc3)nnc2C1 13401428 CRMVHQRGFBTZLL-HMMYKYKNSA-N 346.228 4.057 30 40 EIEB C/C(=N/N1CCN(Cc2ccc(C)cc2)CC1)c1ccccc1Cl 25575283 DGHBYWFUZOBFRN-XLNRJJMWSA-N 341.886 4.190 30 40 EIEB COc1ccc(OC)c(/C=N/Nc2ccnc3cc(Cl)ccc23)c1 33850833 PMPUDZDJCDWKRK-SRZZPIQSSA-N 341.798 4.351 30 40 EIEB O=c1[nH]c2ccc(/N=C\c3ccc(OCc4ccccc4)cc3)cc2[nH]1 101513247 MHFAZJAIVVBYCY-XKZIYDEJSA-N 343.386 4.186 30 40 EIEB N#Cc1cccc(C(=O)N2CCS[C@@H](c3ccccc3F)CC2)c1 219112049 RESNULXFVZGOFD-GOSISDBHSA-N 340.423 4.018 30 40 EIEB C=CCN(c1cccc(C)c1C)S(=O)(=O)c1ccc(OC)c(C)c1 224643404 ZLBDSAZXAAMQBI-UHFFFAOYSA-N 345.464 4.002 30 40 EIEB COC(=O)c1ccc(C)c(/N=C/c2cccn2-c2ccc(OC)cc2)c1 408951393 IZVBTGQKVSZJIB-HYARGMPZSA-N 348.402 4.332 30 40 EIEB CC(C)OC(=O)COc1ccc(/C=N/c2ccc3ncccc3c2)cc1 409186457 CGOURGFXUFULOP-YDZHTSKRSA-N 348.402 4.316 30 40 EIEB C=C(C)Cn1c(CNC(=O)c2ccc(Cl)cc2)nc2ccccc21 1927067 GBOSFKAMAFZDBT-UHFFFAOYSA-N 339.826 4.196 30 40 EIEB CC1=C/C(=C(\c2ccc(O)c(C)c2)c2ccccc2C(=O)O)C=CC1=O 3953836 VRKTWSJIQFFUOJ-LTGZKZEYSA-N 346.382 4.286 30 40 EIEB in-vitro C=CCN1C(=O)/C(=C\c2cccc(C(F)(F)F)c2)SC1=S 5171775 QGUHVPVYPWWBKH-DHZHZOJOSA-N 329.368 4.093 30 40 EIEB Cc1c(C)c(C)c(C(=O)OCCOc2ccc(C#N)cc2)c(C)c1C 15554455 ODVCTNBVRGYYEQ-UHFFFAOYSA-N 337.419 4.336 30 40 EIEB CC1=CN2Cc3ccccc3/C(=N\C(=O)c3cccs3)N=C2C=C1 102559261 JEIIYYGRNAKOIJ-DYTRJAOYSA-N 333.416 4.023 30 40 EIEB COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1C 408993950 XQVKNELVZVSAIP-BOPFTXTBSA-N 338.432 4.204 30 40 EIEB Brc1cccc(-n2cccc2/C=N/c2cccnc2)c1 409016114 UOUPEEREZIANNV-XDHOZWIPSA-N 326.197 4.385 30 40 EIEB CC(C)(C)CC(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1 3364006 GSHANQVAHYTTGQ-UHFFFAOYSA-N 346.481 4.077 30 40 EIEB Cn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(Cl)cc1 3371967 RUKNJJQSWSYIEV-UHFFFAOYSA-N 340.839 4.299 30 40 EIEB C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)C[N+]#N)CC[C@@H]12 4104854 SWWDJUPGDNKHJJ-VTBMCCKRSA-N 345.507 4.428 30 40 EIEB biogenic,in-vitro N#CCOc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1 5155864 VEFOAUFISKLFNN-XCVCLJGOSA-N 342.192 4.248 30 40 EIEB COc1ccccc1C(=O)N=C(Nc1ccccc1)Nc1ccccc1 6389329 OMCJNZUIWJKKGU-UHFFFAOYSA-N 345.402 4.416 30 40 EIEB C[C@@H](C#N)Sc1nnc(Nc2cccc(Br)c2)s1 9368944 BBYFGRBWPGHGPS-ZETCQYMHSA-N 341.259 4.048 30 40 EIEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C\C=C\c1ccco1 18010202 YXBPMLFSBLWLCH-OXTPFRESSA-N 330.796 4.381 30 40 EIEB N#C[C@@H](C(=O)CCc1cscn1)c1nc2cc(Cl)ccc2s1 71905014 WRAUDTIFTGCVBO-NSHDSACASA-N 347.852 4.215 30 40 EIEB CCCCCCCN/C(C)=C1\N=C(c2ccc(Cl)cc2)OC1=O 97944319 KQZGTOWFVJOXMO-SSZFMOIBSA-N 334.847 4.435 30 40 EIEB C=CCOC(=O)c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 216809681 IVTXXCPAEXAVCK-UHFFFAOYSA-N 332.783 4.270 30 40 EIEB O=C(O)c1cccc(-n2cccc2/C=N\c2ccc(Cl)cc2O)c1 409091021 SGTDJYBSBFJRGY-JAIQZWGSSA-N 340.766 4.285 30 40 EIEB COc1ccc(-c2nc(-c3nc4ccc(C#N)cc4[nH]3)cs2)cc1 591008197 VFFFMRORSXSRMM-UHFFFAOYSA-N 332.388 4.234 30 40 EIEB O=C1C(Cl)=C(Cl)C(=NC(=O)c2ccccc2)C(Cl)=C1Cl 55571 NEQZZEZLIXAEOE-UHFFFAOYSA-N 349.000 4.229 30 40 EIEB N#Cc1ccc(CSc2nnc(C3CC3)n2Cc2ccccc2)cc1 6532088 OBODBGKDLGOBPC-UHFFFAOYSA-N 346.459 4.368 30 40 EIEB C=CCN(C(=O)c1cnc2ccccc2n1)c1nc2ccccc2s1 8750578 ZCRKBJJFZQCNAQ-UHFFFAOYSA-N 346.415 4.072 30 40 EIEB CC/N=C1\S/C(=C\c2cc(C(C)C)c(OC)cc2C)C(=O)N1CC 15225505 WTAFHYYWYDQBIL-WGZDZCCCSA-N 346.496 4.439 30 40 EIEB CCC/C(=N\OCC)C1=C(NC)C[C@@H](C[C@@H](C)SCC)CC1=O 19205034 SQEAOKOZEMBNFO-PQLLLQIDSA-N 340.533 4.163 30 40 EIEB C=CCNC(=O)[C@@H](C)SCc1csc(-c2ccc(C)cc2)n1 31411911 NVRDSKBBZFSQEB-CYBMUJFWSA-N 332.494 4.042 30 40 EIEB C[C@@H]1CCN(C(=O)Nc2ccccc2COc2ccc(CC#N)cc2)C1 79335614 RVBXDHPDUOMDRJ-MRXNPFEDSA-N 349.434 4.205 30 40 EIEB CCCOc1ccccc1/C=C1\SC(=Nc2ccccc2)NC1=O 408528062 CHMFAYWPPKMNLY-LGMDPLHJSA-N 338.432 4.367 30 40 EIEB N#Cc1ccc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)cc1 1097356 NKWZMBVTCMKNOH-FYJGNVAPSA-N 346.415 4.139 30 40 EIEB C=CCn1c(SCC(C)C)nc2sc3c(c2c1=O)CCCC3 3247555 OPNRLLAFBPWSON-UHFFFAOYSA-N 334.510 4.271 30 40 EIEB O=C(O)C(=O)/C(=C/c1ccc(Cl)cc1)c1ccc2ccccc2n1 4801671 KBKAOLPWNGAQBG-RVDMUPIBSA-N 337.762 4.083 30 40 EIEB C[C@@H](c1ccccc1)N1C(=O)C(O)=C(C(=O)C2CC2)[C@@H]1c1ccccc1 16839806 VZEOFGFZBYMHKK-LIRRHRJNSA-N 347.414 4.122 30 40 EIEB CN1C(=O)c2ccccc2[C@]1(/N=C/c1ccccc1)c1ccccc1 18209056 WGAAGEPCWXLIDD-MWLMUJSGSA-N 326.399 4.092 30 40 EIEB COc1cc(/C=C2/CCc3c(C)cc(C)cc3C2=O)ccc1OCC#N 33527898 KKYTVTSDDVQXAB-ATVHPVEESA-N 347.414 4.427 30 40 EIEB Cc1csc([C@H](C#N)C(=O)c2sc(-c3ccccc3)nc2C)n1 41518833 RGSCRRUBAMLZLG-CYBMUJFWSA-N 339.445 4.374 30 40 EIEB COCc1cc(C)nc(N/N=C/c2cccc3ccccc23)c1C#N 59433701 BYCOYOBFOHHXGE-WSDLNYQXSA-N 330.391 4.007 30 40 EIEB CCOc1ccc(NC(=O)[C@](C)(C#N)c2ccc(Cl)cc2)cc1 225960961 FXECVHOPOQMAOV-GOSISDBHSA-N 328.799 4.159 30 40 EIEB N#Cc1cc(N)ccc1Oc1ccc(Oc2ccc(N)cc2C#N)cc1 255189280 OWAJTBWUNKXTGO-UHFFFAOYSA-N 342.358 4.179 30 40 EIEB Cc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)o1 409291399 BFGIYVXRELHOOT-UHFFFAOYSA-N 335.407 4.228 30 40 EIEB CCCC/N=C1/SCC(c2ccc(Br)s2)=NN1C 6051531 JELNOBADQIGUIF-WYMLVPIESA-N 346.319 4.049 30 40 EIEB COc1ccc(C(=O)/C=C/c2ccc(C#N)cc2)cc1CN1CCCC1 7715615 PVJLJZIVWHPKEM-CSKARUKUSA-N 346.430 4.059 30 40 EIEB C[C@H]1CCCN(Cc2c(O)ccc3c2O/C(=C\c2ccccc2)C3=O)C1 22625691 VUSYPEUNWOSRBV-DKNZLLBESA-N 349.430 4.240 30 40 EIEB biogenic C/C(=N/N=c1/sc2ccccc2n1C)c1ccccc1OC(F)F 33689255 XIQZNAWUTIPKHD-NTBIPIBWSA-N 347.390 4.166 30 40 EIEB COc1ccc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)cc1C 36235812 WHKLUUAQRQBCHX-MHWRWJLKSA-N 342.395 4.034 30 40 EIEB N#CCOc1ccccc1/C=C/C(=O)c1ccc(OC(F)(F)F)cc1 40140030 XYMSCAQSBCROOS-JXMROGBWSA-N 347.292 4.384 30 40 EIEB CN1/C(=C\C(=O)[C@@H](C#N)C2=NCCCCC2)C(C)(C)c2ccccc21 104783565 HCWQBECDABPINY-HYTQYMIGSA-N 335.451 4.022 30 40 EIEB C#C[C@@]1(O)[C@@H]2[C@H](c3ccccc3)N(C)[C@@H](c3ccccc3)[C@]23CCC[C@@H]13 245240504 XRCHLKKSTVBVGS-ZKMZPGKCSA-N 343.470 4.195 30 40 EIEB CC(C)Oc1ccccc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409041057 YWRRBOMWCSDRJN-QPSGOUHRSA-N 346.246 4.188 30 40 EIEB N#Cc1ccccc1-c1ccc(C=C2C(=O)c3ccccc3C2=O)o1 409392531 QDQYIFNADZHBAS-UHFFFAOYSA-N 325.323 4.281 30 40 EIEB Fc1ccc(/C=N/c2ccc(I)cc2)cc1 61255 RDAASMLYRFLVPO-CXUHLZMHSA-N 325.124 4.181 30 40 EIEB COc1cccc(-c2cc3c(c(N)c2C#N)c(=O)oc2ccccc23)c1 1036539 YMBUHNFDMJQSQH-UHFFFAOYSA-N 342.354 4.076 30 40 EIEB Cc1cccc(/N=C2/C(=O)N(CN3CCCCC3)c3ccccc32)c1C 3067862 JXDGUWDQEAWGRS-XTQSDGFTSA-N 347.462 4.214 30 40 EIEB Cc1ccc(O)c(C(=O)/C=C/c2cc(Br)ccc2O)c1 4393129 GGKAFLBCINZISW-ZZXKWVIFSA-N 333.181 4.065 30 40 EIEB N#CC1(c2ccccc2)CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 4836841 IYEZLOWTSYVXLV-UHFFFAOYSA-N 348.490 4.287 30 40 EIEB N#C[C@@H]1C=C(Cl)c2ccc(Cl)cc2N1C(=O)c1ccccc1 4962775 KRVKFLXGPCFEAO-ZDUSSCGKSA-N 329.186 4.472 30 40 EIEB Cc1cc(C(=O)Nc2sc(C)c(C)c2C#N)c2ccc(F)cc2n1 31876071 MFMVLDXPWRJCDO-UHFFFAOYSA-N 339.395 4.485 30 40 EIEB O=C1/C(=C\c2cccnc2)CSc2ccc(Br)cc21 63412147 IRUYQVLOLSNULT-WDZFZDKYSA-N 332.222 4.216 30 40 EIEB Cc1csc(Sc2ccc(NC(=O)NC[C@H](C)C#N)c(C)c2)n1 89589184 VONVTUKPEBDTBP-SNVBAGLBSA-N 346.481 4.192 30 40 EIEB COc1ccc(CCN/C(C)=C/C(=O)c2ccc(Cl)cc2)cc1 6652157 SGTQXRPXBBOWTG-BUHFOSPRSA-N 329.827 4.267 30 40 EIEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(C(C)(C)C)cc1 8300039 XMRWSUHUVBACJM-TXPKVOOTSA-N 341.499 4.002 30 40 EIEB biogenic,in-vitro C[C@@H](Cc1ccco1)NC(=O)Nc1ccccc1SC[C@H](C)C#N 69622802 FIMIPDNDBPNCEE-KGLIPLIRSA-N 343.452 4.284 30 40 EIEB CCN(CCC#N)C(=O)Nc1ccc(Oc2cccc(C#N)c2)cc1 78579883 LTRHRHKZUBZIBA-UHFFFAOYSA-N 334.379 4.118 30 40 EIEB N#Cc1ccc(CN2CCCN(CCC3CCCCC3)CC2)cc1 78949915 COJOKKGYNNBXSZ-UHFFFAOYSA-N 325.500 4.036 30 40 EIEB CCOC(=O)c1c(/N=C/c2ccccc2O)sc2c1CCCC2 241397 LXHXNQDRGGBIBQ-YBFXNURJSA-N 329.421 4.260 30 40 EIEB CC(=C\c1ccccc1)/C=C1/S/C(=N/c2ccc(O)cc2)NC1=O 4174753 XQKVPVVOIZKNPR-QKIOLIMFSA-N 336.416 4.230 30 40 EIEB C/C(=N\Nc1cc(-c2ccccc2)nc(C)n1)c1ccc([N+](=O)[O-])cc1 4595552 XOQGZLJNKGEGGA-LPYMAVHISA-N 347.378 4.196 30 40 EIEB CC(C)(C)N1C(=O)C/C(=N/O)C[C@H]1c1ccc(Cl)cc1Cl 5284017 VPVRQNJBERSBNZ-SGPNVBEDSA-N 329.227 4.286 30 40 EIEB CC(=O)Nc1ccc(/C=C/C(=O)c2nc(-c3ccccc3)[nH]c2C)cc1 32915311 DZCWVGFVPLFCJP-JLHYYAGUSA-N 345.402 4.240 30 40 EIEB C#C[C@]1(O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC)CC[C@]4(C)[C@H]3CC[C@]2(C)C1 118927779 JAHJVTROKQOOPI-FQWBBHORSA-N 330.512 4.408 30 40 EIEB C[C@H](O[C@@H](F)C(F)(F)C(F)(F)F)C(F)(F)[C@H](F)C(F)(F)F 885163383 QUFSPZOQCOQBQF-YVZJFKFKSA-N 346.111 4.420 30 40 EIEB N#Cc1c(NC(=O)CSc2ccccc2Cl)sc2c1CCC2 3445273 MSPGBZKNCKDPSL-UHFFFAOYSA-N 348.880 4.493 30 40 EIEB Fc1cccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)c1 5447313 QHWYJXSDCHOMDL-ZVBGSRNCSA-N 326.400 4.155 30 40 EIEB Cc1ccc(/N=C2\NC(=O)[C@H](Cc3ccccc3Cl)S2)cc1 5812634 QFXYURKPGDEENG-HNNXBMFYSA-N 330.840 4.110 30 40 EIEB COc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Cl)c1OC 10119054 LYRRFWPUOKCEEQ-KEBDBYFISA-N 339.222 4.134 30 40 EIEB C=CCc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OC 14400702 HVQPYVQFUHWCPS-UHFFFAOYSA-N 325.452 4.122 30 40 EIEB C[C@H]1C[C@@H](C)CN(c2oc(/C=C/c3ccc(F)cc3)nc2C#N)C1 20446592 MQOHWBIUCZQJEN-CSEUZHBESA-N 325.387 4.338 30 40 EIEB Cc1cc(C)cc(N(CCC#N)C(=O)CN2CCCc3ccccc32)c1 25447686 QDHDHXKWUVWMHD-UHFFFAOYSA-N 347.462 4.003 30 40 EIEB N#CC1(NC(=O)CNc2ccc(Cl)c(Cl)c2)CCCCCC1 32906647 VSAALLUXEPKXHQ-UHFFFAOYSA-N 340.254 4.138 30 40 EIEB Cc1ccc(C/N=C(\O)[C@@H](C)N2CCC[C@H](C(F)(F)F)C2)cc1 34894782 DQGCEQNDUWHVMR-HIFRSBDPSA-N 328.378 4.114 30 40 EIEB CCOc1cc(/C=C2/COc3ccccc3C2=O)ccc1OC(F)F 96305139 NBUQIVUMZYNKTO-LCYFTJDESA-N 346.329 4.345 30 40 EIEB C=CCO/N=C(\CCC)C1C(=O)CC(C[C@@H](C)SCC)CC1=O 102909776 JMZIBZMWNVZULD-BFWHGGQISA-N 339.501 4.041 30 40 EIEB CCOc1cccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)c1 408530193 JACUDPKBDZTCBD-ATVHPVEESA-N 338.432 4.285 30 40 EIEB COc1cc(/C=N/c2cc(Cl)ccc2C)ccc1O[C@@H](C)C(=O)O 409012000 IIVWHJHPZSUXTD-QDBSGRMGSA-N 347.798 4.260 30 40 EIEB C=CCN1C(=O)S/C(=C/c2ccc(OCC)c3ccccc23)C1=O 409071363 QWRUWEKZYHNYGQ-SFQUDFHCSA-N 339.416 4.461 30 40 EIEB Oc1ccccc1/C=N/[C@@H](c1ccccc1)c1ccc2c(c1)OCO2 378208 VCNCKAQNALJQDO-UKKLRFBMSA-N 331.371 4.329 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2cccs2)C[C@@H]1c1cccc(F)c1 428065 MXKZHQRWDHTQIW-CRAIPNDOSA-N 344.407 4.207 30 40 EIEB Cc1ccc(NC(=S)N/N=C/c2c(C)[nH]c3ccccc23)c(C)c1 3292731 ALZJWNISLNIQLT-RGVLZGJSSA-N 336.464 4.414 30 40 EIEB N#Cc1cn(CC(=O)Nc2cccc(Cl)c2Cl)c2ccccc12 4091455 MBHXABZAPUIOEK-UHFFFAOYSA-N 344.201 4.458 30 40 EIEB O=C(/C=C/c1ccc(Br)cc1F)c1ccc2c(c1)OCO2 5129190 ILYOKNCYTNBPED-GORDUTHDSA-N 349.155 4.213 30 40 EIEB COc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1O 5788426 RXIXJCBPXUTYCZ-KRXBUXKQSA-N 333.181 4.059 30 40 EIEB N#C[C@@]1(c2nc3ccccc3[nH]2)Cc2c(F)cccc2N2CCCC[C@@H]21 6315925 JRVYXULFWFUGEN-CTNGQTDRSA-N 346.409 4.079 30 40 EIEB N#CCc1ccc(NC(=O)c2occc2COc2ccccc2)cc1 12797965 OJYVYHOPFXWMTI-UHFFFAOYSA-N 332.359 4.177 30 40 EIEB N/C(=N\OC(=O)c1cc2c(s1)CCCCC2)c1cccc(Cl)c1 14074963 ZLIUWHNSJXRLFA-UHFFFAOYSA-N 348.855 4.148 30 40 EIEB C#CCOc1c(Cl)cc(C(=S)N2CCCCC2)cc1Cl 33721268 SMBDOOCXJQNLFS-UHFFFAOYSA-N 328.264 4.167 30 40 EIEB CCN(CC)c1ccc(/C=N/CCc2c[nH]c3ccccc23)c(O)c1 100188010 DUMVKWAQDGKOQB-HYARGMPZSA-N 335.451 4.381 30 40 EIEB C=C[C@@H]1OC[C@@]2(COC(=O)NC3CCCCC3)[C@H](C)C=C(C)[C@H]1[C@H]2C 100741551 AETPGHAWXAGDBJ-ZAGABRQDSA-N 347.499 4.465 30 40 EIEB biogenic CCc1cccc2c1NC(=O)/C2=N\Nc1cccc(Cl)c1Cl 223733469 QQPSTILPGVYUIL-UHFFFAOYSA-N 334.206 4.324 30 40 EIEB C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OC)c(Cl)c2)C1=O 409087104 GHDXNZPJXJCVOT-YRNVUSSQSA-N 344.219 4.224 30 40 EIEB C=CCN1C(=O)S/C(=C/c2ccc(-c3ccc(F)cc3)o2)C1=O 409108071 RRHIOPRRKGWQKE-XNTDXEJSSA-N 329.352 4.308 30 40 EIEB CC(=O)c1cc(Br)ccc1OCc1ccc(C#N)cc1 3361260 OTSQHXZDPPSBTQ-UHFFFAOYSA-N 330.181 4.102 30 40 EIEB Cc1ccc2c(c1)C(=O)/C(=C\c1ccc(Cl)cc1)CCS2(=O)=O 5846728 YHQBQKDGJRRVNM-KAMYIIQDSA-N 346.835 4.092 30 40 EIEB OC1=Nc2ccc(F)cc2/C1=N\Nc1ccnc2cc(Cl)ccc12 7949668 ZEMSMJYLYOTVNY-UHFFFAOYSA-N 340.745 4.445 30 40 EIEB COc1ccccc1CNC(=O)c1ccccc1-c1ccccc1C#N 8277371 IKGMYEXGPWKNJW-UHFFFAOYSA-N 342.398 4.164 30 40 EIEB CC(C)Oc1ccc(NC(=O)N(C)Cc2ccc(C#N)cc2)c(F)c1 69350619 NVGORAZAVLEOOD-UHFFFAOYSA-N 341.386 4.148 30 40 EIEB N/C(=N\c1cccc(C(F)(F)F)c1)NCc1ccc(Cl)cc1 91301777 CXHVWIXFXHHNNT-UHFFFAOYSA-N 327.737 4.095 30 40 EIEB N#Cc1ccc(-c2nnc(CNc3ccc(C(F)(F)F)cc3)o2)cc1 95414804 UKLODHHWTRDUOU-UHFFFAOYSA-N 344.296 4.239 30 40 EIEB Cc1ccc(F)c(C(=O)N2CCC(C(F)(F)F)(C(F)(F)F)C2)c1 96409378 RGOKTLTUJBNGSD-UHFFFAOYSA-N 343.242 4.091 30 40 EIEB O=C1NC2=C(C(=O)c3ccccc32)[C@H](c2ccc(Cl)cc2)S1 100633868 ACNCZDLQNSUHCI-INIZCTEOSA-N 327.792 4.445 30 40 EIEB Cc1ccc2[nH]c3c(=O)n(/N=C/C4=CC[C@@H]5C[C@@H]4C5(C)C)cnc3c2c1 101028090 QXUHLDTWQDGQDK-KBGVNDFTSA-N 346.434 4.013 30 40 EIEB Cc1ccccc1C(=O)Nc1ccc2nc(SCC#N)sc2c1 408750910 TZYZBUUNXVCFLC-UHFFFAOYSA-N 339.445 4.473 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2cccs2)C[C@H]1c1ccc(C)cc1 203595 JWMOABHPEGOXNJ-QFBILLFUSA-N 340.444 4.376 30 40 EIEB C[C@H]1CCc2c(sc(/N=C/c3ccc([N+](=O)[O-])cc3)c2C#N)C1 295601 KIKOPFUBFITCRR-VSMYLPJWSA-N 325.393 4.403 30 40 EIEB CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2 4323724 NMBKAYQOVKPVRQ-MJZYIULXSA-N 332.360 4.117 30 40 EIEB O=C(O)CCCC/C(=N\Nc1ccc(Cl)cc1)c1ccccn1 5246197 VSWJFOKXLPHKIE-LTGZKZEYSA-N 331.803 4.196 30 40 EIEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 6509685 ONHONFNGDRLKCZ-ZDUSSCGKSA-N 349.415 4.088 30 40 EIEB C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(C)cc2C)n1 6748026 WJEURYUZWKRNCC-UHFFFAOYSA-N 333.844 4.277 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccco2)C[C@@H]1c1cccc(Cl)c1 6758386 HUCDVQSVPBEBKM-QAPCUYQASA-N 344.794 4.252 30 40 EIEB COc1ccc(/C=C\C(=N/Nc2ccccc2)[C@@H](C)CN(C)C)cc1 8652516 VDUAKXSYRLTBIT-YYSCWWQCSA-N 337.467 4.374 30 40 EIEB O=C(NCC#Cc1ccccc1)C1c2ccccc2Oc2ccccc21 12731402 CRCSPSXPFCCIEW-UHFFFAOYSA-N 339.394 4.092 30 40 EIEB C=CCn1cc(CN(Cc2ccncc2)Cc2ccc(C)cc2)c(C)n1 13989351 CIEGXULXJAAKTD-UHFFFAOYSA-N 346.478 4.283 30 40 EIEB CCOC(=O)Nc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1 16889805 NEEISAMYGWPAKZ-VGOFMYFVSA-N 338.407 4.217 30 40 EIEB OC1=Nc2c(Br)cc(F)cc2/C1=N/OCc1ccccc1 69508312 HURKTGMAKBQUND-UHFFFAOYSA-N 349.159 4.111 30 40 EIEB CS[C@@H](C)C(=O)[C@H](C#N)c1nc(-c2c(F)cccc2F)cs1 71799774 REGICQMLLRQRBO-IUCAKERBSA-N 338.404 4.016 30 40 EIEB CC1(C)[C@@H]2CC[C@]1(C)/C(=N/OC(=O)c1cc3ccccc3oc1=O)C2 100845683 BGDRJDNVQAQSNL-FCYCIJEHSA-N 339.391 4.152 30 40 EIEB CCC/N=C\c1cc(Cc2ccc(O)c(/C=N/CCC)c2)ccc1O 104188209 UCQKDEGUCMGLEC-OQRYGUKSSA-N 338.451 4.346 30 40 EIEB CC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1 386560 XHIVIPRODQKMOV-FQEVSTJZSA-N 349.430 4.197 30 40 EIEB Cc1cccc2cc(C#N)c(SCC(=O)Nc3ccccc3)nc12 410784 OUAUGVGPUYPISW-UHFFFAOYSA-N 333.416 4.146 30 40 EIEB O=C1C=CC2=N[C@]3(c4ccccc4)CCC=C(c4ccccc4)N3C2=C1 506779 FUFIYGWTSAIFHZ-HSZRJFAPSA-N 338.410 4.454 30 40 EIEB O/C(CCN(Cc1cccs1)C[C@H]1CCCO1)=N\c1ccccc1 22199648 VCNDLBSCBWPJDG-QGZVFWFLSA-N 344.480 4.407 30 40 EIEB Cc1ccc(CN2CCN(/N=C\c3cccc4ccccc34)CC2)cc1 28350703 WZJQLFKMZZZXBD-ULJHMMPZSA-N 343.474 4.300 30 40 EIEB C[C@H]1C[C@H](C)CN(Cc2ccccc2CNCc2cccc(C#N)c2)C1 47778181 BPDPIAMBMDFSDW-OALUTQOASA-N 347.506 4.326 30 40 EIEB Cc1ccc(/C=C2\S/C(=N\Cc3cc(C)cc(C)c3)NC2=O)cc1 83319169 VJNVCQYWPXPLOL-WQRHYEAKSA-N 336.460 4.372 30 40 EIEB CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C[C@@]4(C)[C@@H]3CC[C@]12C 104372865 MXTKBLVVTKERGO-HCNLZUIDSA-N 330.468 4.450 30 40 EIEB Oc1cccc(/C=N/c2ccc(Br)c(Cl)c2)c1O 65152 UBDGIWFWXOPICF-FRKPEAEDSA-N 326.577 4.264 30 40 EIEB N#Cc1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1C#N 69242 SXYLUHXVLAHSNH-UHFFFAOYSA-N 347.381 4.345 30 40 EIEB C=CCn1c([C@@H]2CC(=O)N(c3cc(C)ccc3C)C2)nc2ccccc21 252157 ABPYFAMDHXTVCZ-QGZVFWFLSA-N 345.446 4.360 30 40 EIEB COc1ccc(-c2cc3c(c(N)c2C#N)c(=O)oc2ccccc23)cc1 479984 LVUZRSAZQVUHAL-UHFFFAOYSA-N 342.354 4.076 30 40 EIEB O=C1CS/C(=N\c2ccc(Br)cc2)N1c1ccccc1 5484540 ZSZYWGJMGDXKJY-ICFOKQHNSA-N 347.237 4.217 30 40 EIEB COc1ccc(/N=C2/CSc3sc(=O)sc3S2)cc1 16948718 PFCCAHMXFBTSOZ-LCYFTJDESA-N 327.477 4.106 30 40 EIEB O=[N+]([O-])c1ccc(/N=C/c2ccc(N(CCF)CCF)cc2)cc1 18099691 KMCHEGMJTOODRD-DEDYPNTBSA-N 333.338 4.091 30 40 EIEB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C[C@H](C#N)CCC#N 25231437 QFWFUSDQZSTXQQ-AWEZNQCLSA-N 327.815 4.475 30 40 EIEB C=CCn1c(SCc2ccncc2)nnc1-c1cccc(Cl)c1 59794690 DQLYOEVMQKSBNJ-UHFFFAOYSA-N 342.855 4.472 30 40 EIEB C=CCN(Cc1cccc(C#N)c1)C(=O)Nc1cc(OC)ccc1C 89646713 LTKDLHGKXJVBMU-UHFFFAOYSA-N 335.407 4.095 30 40 EIEB CCc1nnc([C@@H](C)Nc2ccc(Oc3cccc(C#N)c3)cc2)o1 96437080 LHGCKKWVEWGZEA-CYBMUJFWSA-N 334.379 4.469 30 40 EIEB O=[N+]([O-])c1cccc(/C=N\c2ccc(N3CCCCC3)cc2)c1O 5740723 IKUQPEJOXFJBLK-UYRXBGFRSA-N 325.368 4.041 30 40 EIEB Cn1c(SCc2ccccc2C#N)nnc1-c1ccc(Cl)cc1 6790841 IVRQVABGPXUNBJ-UHFFFAOYSA-N 340.839 4.299 30 40 EIEB Cc1cc(/C=N/c2ccc(F)cc2)c(C)n1NC(=O)c1ccccc1 8334602 LDVOKIGPQQIBAA-LPYMAVHISA-N 335.382 4.379 30 40 EIEB C#CCn1c(SCCOc2cccc(C)c2C)nc2ccccc21 20897493 UFZRZYCNDGOYAG-UHFFFAOYSA-N 336.460 4.457 30 40 EIEB CCOC(=O)c1cccc(N/C=C/C(=O)c2ccc(OCC)cc2)c1 51318816 LTLMVCVJANJOGY-OUKQBFOZSA-N 339.391 4.071 30 40 EIEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccccc2O)S1 59224212 LYSZEWLCQIBRHQ-NVNXTCNLSA-N 344.823 4.246 30 40 EIEB Fc1c(F)c(F)c(OC(F)(F)[C@@H](F)C(F)(F)F)c(F)c1F 95686656 FTDFREVZBJMTTE-ZETCQYMHSA-N 334.084 4.254 30 40 EIEB in-vitro C[C@@H](N/C=C/C(=O)c1ccc(Br)cc1)c1ccccc1 101063789 MJQHYOMFEUPBSJ-XZHRJIJLSA-N 330.225 4.496 30 40 EIEB CCOc1cc(C)c(/C=N/Nc2ncccc2[N+](=O)[O-])cc1C(C)C 409073099 UXSNJYVZDKPWLI-RGVLZGJSSA-N 342.399 4.266 30 40 EIEB C=CCSc1nnc2c(n1)OC1(CCCCC1)Nc1ccccc1-2 2073783 NLIPTPBEHKYLDU-UHFFFAOYSA-N 340.452 4.281 30 40 EIEB N#Cc1ccccc1COc1ncnc2c(Cl)cc(Cl)cc12 3310361 XRWTZMNLLVVZNH-UHFFFAOYSA-N 330.174 4.387 30 40 EIEB COc1ccc(C(=O)/C=C/c2ccccc2Br)c(O)c1 4276995 QPKNQRYYKWUMST-RMKNXTFCSA-N 333.181 4.059 30 40 EIEB CN(C)c1ccc(/C=C/C(=O)c2ccccc2)cc1Br 5549676 OQRRXBHCKXWVFK-PKNBQFBNSA-N 330.225 4.411 30 40 EIEB CC(=O)Nc1cccc(C(=O)/C=C/c2ccccc2OC(F)F)c1 6341115 OKSGTRKCNLCCOX-MDZDMXLPSA-N 331.318 4.143 30 40 EIEB N#Cc1ccc(OC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1 7784752 WSRNNWWBBSQJRR-UHFFFAOYSA-N 327.554 4.133 30 40 EIEB Cc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1ccccc1[N+](=O)[O-] 60062659 AJFHEMMMNSLTNG-OUKQBFOZSA-N 347.374 4.293 30 40 EIEB COc1ccc(/C=C2\COc3ccccc3C2=O)cc1OCCCC#N 64367269 FJLHCXBQIYZTPH-FOWTUZBSSA-N 349.386 4.036 30 40 EIEB COc1ccc(CC(=O)Nc2ccccc2SCCC#N)cc1F 95953496 ZTMNLRGPWAYBCP-UHFFFAOYSA-N 344.411 4.021 30 40 EIEB N#Cc1ccc(C(F)(F)F)c(N[C@@H]2CCO[C@]3(CCSC3)C2)c1 97163622 ADDQOFRHSOAIRW-IUODEOHRSA-N 342.386 4.044 30 40 EIEB COC(=O)c1ccccc1-c1ccc(/C=N/c2ccc(OC)cc2)o1 574712 ITJZZDBDBHNUKG-FYJGNVAPSA-N 335.359 4.492 30 40 EIEB COc1cccc(/C=C2\CC/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)c1 12730650 BYVGHSZRKHTBJK-OTYYAQKOSA-N 335.359 4.433 30 40 EIEB C=CCn1/c(=N/C(=O)c2cccs2)sc2cccc(OCC)c21 100909579 ROPBASMNHCIHQH-ZCXUNETKSA-N 344.461 4.090 30 40 EIEB Cc1ccc(Cc2c(N)cc(C#N)n2CCOc2ccc(F)cc2)cc1 225863181 QNQAJJJCUVNWLC-UHFFFAOYSA-N 349.409 4.059 30 40 EIEB O=C(O)c1ccc(Cl)c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1 409066886 MXLCDAKAFQXWDT-REZTVBANSA-N 339.134 4.350 30 40 EIEB COc1cc(N2CCCCC2)ccc1/C=N\c1ccc2c(c1)OCO2 409248786 QOCSESHEKGOXQY-BKUYFWCQSA-N 338.407 4.165 30 40 EIEB CC1(C)Cc2c(sc(NC(=O)c3cccs3)c2C#N)C(C)(C)N1 572895 QYELWOTYSGYDOU-UHFFFAOYSA-N 345.493 4.093 30 40 EIEB COCc1cc(C)nc(N/N=C\c2c(Cl)cccc2Cl)c1C#N 4811330 UTAYYJSTWFBFPV-ZBKNUEDVSA-N 349.221 4.161 30 40 EIEB C/C(=N\Nc1ccc(Br)cc1)c1cnc2ccccc2n1 16137174 GERUCLWRPWHPRK-RGVLZGJSSA-N 341.212 4.228 30 40 EIEB C=CCOc1ccc(C(=O)Nc2nc3c(s2)C[C@H](C)CC3)cc1 20897318 HBTSYUTTYTWHHW-GFCCVEGCSA-N 328.437 4.085 30 40 EIEB CCOC(=O)C1=C(O)c2ccccc2C(=O)/C1=C\c1ccc(CC)cc1 100209543 DWQTYVITKCUDOM-AQTBWJFISA-N 348.398 4.361 30 40 EIEB CC1=NOC(=O)/C1=C/c1ccccc1OCc1cccc(Cl)c1 100815525 YVVUUQBTTGRODL-MHWRWJLKSA-N 327.767 4.235 30 40 EIEB O=C1/C(=N\c2cccc(C(F)(F)F)c2)c2cccc3c2N1CCC3 101763709 ZHIIVHHOOTYDNW-JCMHNJIXSA-N 330.309 4.119 30 40 EIEB O=C1c2ccccc2-c2ccc(/N=C\c3ccc4c(c3)OCO4)cc21 104102152 WDOOQALKPDJBFM-JJFYIABZSA-N 327.339 4.377 30 40 EIEB Cc1ccc(/N=C2/NC(=O)/C(=C/C3=C[C@H](F)CC=C3)S2)cc1C 256055287 AWCPJVZQARHJEC-KWZJRMENSA-N 328.412 4.262 30 40 EIEB COc1cccc(Cn2nc(C(C)(C)C)c(CCC#N)c2O)c1Cl 596260283 HXDSLUQZERIDIA-UHFFFAOYSA-N 347.846 4.053 30 40 EIEB C=CCSc1nc2c(c(=O)n1-c1cccc(Cl)c1C)CCCC2 1888959372 NSLGUZHDJOHCIV-UHFFFAOYSA-N 346.883 4.351 30 40 EIEB CCc1ccc(/C=C2\S/C(=N\c3ccccc3OC)NC2=O)cc1 5551578 WDDSPJUMIWFXTB-ATVHPVEESA-N 338.432 4.149 30 40 EIEB Cc1cc(C)c(C#N)c(S[C@@H](C)c2nnc(-c3ccccc3)o2)n1 9157343 LIGFRKPWGJRFNL-ZDUSSCGKSA-N 336.420 4.473 30 40 EIEB N#Cc1cccc(/C=C/C(=O)c2ccc(F)c(Br)c2)c1 13004404 CABLFXIMILZBIJ-QPJJXVBHSA-N 330.156 4.356 30 40 EIEB N#CCc1ccc(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1 15029566 ZAMSZJBTPBHQAE-UHFFFAOYSA-N 340.382 4.236 30 40 EIEB O=C(/C=C/c1ccsc1)Nc1cccc(C#Cc2ccccn2)c1 42622179 KPSJOGQVDQTVMM-CSKARUKUSA-N 330.412 4.195 30 40 EIEB 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 118917647 MIYJXPUOXINHAB-MOEGSMTESA-N 329.484 4.099 30 40 EIEB Cc1cc(C)c2c(n1)O[C@@]1(C(F)(F)F)Oc3ccccc3C=C1C2=O 9304678 CSKHEDYHUGDCPO-KRWDZBQOSA-N 347.292 4.008 30 40 EIEB C=CCc1cccc2cc(C(=O)N(CC)C3CCCCC3)c(=O)oc12 12483946 HAJJFXBIWPMFQN-UHFFFAOYSA-N 339.435 4.316 30 40 EIEB C/C(=N\N=C(\C(=O)c1ccccc1)c1ccccc1)c1cccnc1 12603262 GCSZBOOAQPOVKW-CYPLULBNSA-N 327.387 4.178 30 40 EIEB Cc1cc(N[C@H](C)c2ccccn2)n2c(nc3ccccc32)c1C#N 12629755 MQEJJVQXOXGDBQ-CQSZACIVSA-N 327.391 4.236 30 40 EIEB C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCc1nc3ccccc3n1CC)C2 19524329 COWXGEDRTFBPQG-BTYIYWSLSA-N 337.467 4.055 30 40 EIEB C=CCOc1c(Cl)cc(CNCCc2ccc(F)cc2)cc1OC 22074602 DWTMCELIYHFGPT-UHFFFAOYSA-N 349.833 4.385 30 40 EIEB O=C(/C=C/c1csc(-c2cccs2)n1)C(=O)c1ccccc1 75105854 WTXYYCYXYWZKQN-CMDGGOBGSA-N 325.414 4.337 30 40 EIEB C=CCc1cc(/C=N\c2ccccc2C(=O)OC)cc(OCC)c1O 408844998 DUFZWNAWTCIHRN-BKUYFWCQSA-N 339.391 4.057 30 40 EIEB COc1ccc(C(=O)/C(C)=N\OC(=O)Nc2cccc(Cl)c2)cc1 381331 JORAGINBYRHVNF-JAIQZWGSSA-N 346.770 4.156 30 40 EIEB COc1ccc(OC)c(C(=O)/C=C/c2ccc(Br)cc2)c1 3963360 HEHASNWZBCBABP-WEVVVXLNSA-N 347.208 4.362 30 40 EIEB O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc2ccccc2c1O 4024315 KPLQKFBNNJWNED-WEVVVXLNSA-N 332.355 4.213 30 40 EIEB biogenic C[C@@H](Oc1ccc(C#N)cc1)C(=O)N(C)Cc1ccc2ccccc2c1 12986437 NCLKTOKAMHGBRR-MRXNPFEDSA-N 344.414 4.137 30 40 EIEB CCCN(Cc1ccc(C#N)cc1)Cc1nnc(-c2cccs2)o1 14135466 RZZWHSNVRAQLQS-UHFFFAOYSA-N 338.436 4.082 30 40 EIEB C=CCOc1cccc(NC(=O)[C@H](C)Oc2ccccc2CC)c1 20493793 JNVJLYCTEVCUAQ-HNNXBMFYSA-N 325.408 4.220 30 40 EIEB N#Cc1ccc2nc(N[C@H](CO)c3ccc(Cl)c(F)c3)ccc2c1 92941398 DFCKSTUITKHZCB-QGZVFWFLSA-N 341.773 4.044 30 40 EIEB COc1cccc(/C=N/c2ccc3oc(-c4cccnc4)nc3c2)c1O 98086928 ZHTNQHOOCDTPQQ-WSDLNYQXSA-N 345.358 4.355 30 40 EIEB CCCCCCC[C@H](O)CC(=O)O[C@@H](CCCCC)CC(=O)O 201728946 HUUZVLXJQFVYMO-HOTGVXAUSA-N 330.465 4.065 30 40 EIEB biogenic,in-vitro C=CCC(C)(C)C(=O)Nc1ccc(OCCOC)c(C(F)(F)F)c1 225956772 AMDUGDFXHCGKMM-UHFFFAOYSA-N 345.361 4.271 30 40 EIEB COc1ccc(NC(=O)[C@](C)(C#N)c2ccc(Cl)cc2)cc1Cl 225961071 KWQHHARAYKFIPT-QGZVFWFLSA-N 349.217 4.422 30 40 EIEB CCn1c(N/N=C/c2c(O)ccc3ccccc23)nc2ccccc21 408692478 NHAHXBRKHYTJBP-FYJGNVAPSA-N 330.391 4.361 30 40 EIEB COc1ccc(C2(C#N)CC[C](C(=O)O)CC2)cc1OC1CCCC1 1560410209 LNHBSMQTNCSKJN-UHFFFAOYSA-N 342.415 4.011 30 40 EIEB C=CCCc1ccc(-c2ccc(I)cc2)nc1 3065699 RUAFBZBKMNLEMK-UHFFFAOYSA-N 335.188 4.472 30 40 EIEB Cc1ccccc1Nc1nnc(SC[C@H](C#N)CCC#N)s1 7032386 HGWVCLIKARXPJJ-LBPRGKRZSA-N 329.454 4.126 30 40 EIEB CC(=O)c1cccc(N2Cc3ccccc3/C2=N\C(=O)c2ccco2)c1 12649231 BLCPGQSXZPPZSR-LSDHQDQOSA-N 344.370 4.089 30 40 EIEB O=C1c2ccccc2-c2ccc(/N=C/c3ccc4c(c3)OCO4)cc21 18084901 WDOOQALKPDJBFM-SSDVNMTOSA-N 327.339 4.377 30 40 EIEB CCOc1ccc2ccccc2c1/C=N/NCc1ccccc1OC 20762194 VBHMPSOHQNVZEM-HZHRSRAPSA-N 334.419 4.371 30 40 EIEB CSCc1cc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)ccc1F 80252194 OXPCPQXMMWBAEP-ZDUSSCGKSA-N 339.395 4.055 30 40 EIEB Cc1ccc(/C=N/Nc2nc3ccccc3n2C)cc1Br 408665647 UOUPUOMCNFUTGB-VCHYOVAHSA-N 343.228 4.090 30 40 EIEB Cc1oc(/N=C/c2ccc(-c3ccccc3C(=O)O)o2)c(C#N)c1C 409092305 TZYYPQZOBSLMSJ-UFFVCSGVSA-N 334.331 4.477 30 40 EIEB N#CCc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)cc1 37216 CQRQPKNFLVRMIQ-UHFFFAOYSA-N 335.190 4.077 30 40 EIEB N#Cc1c(NC(=O)COc2ccccc2)sc2c1CCCCCC2 133344 PXGMNSOYEVYGBQ-UHFFFAOYSA-N 340.448 4.296 30 40 EIEB CCOc1ccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 187415 JAABHXGTQGMAPU-UHFFFAOYSA-N 349.415 4.333 30 40 EIEB Fc1ccc(NC(=S)N/N=C/c2ccc(Cl)c(Cl)c2)cc1 1698942 LZUDWOQKCFYBIW-QGMBQPNBSA-N 342.226 4.453 30 40 EIEB N#CCc1ncc(CSc2nc3ccc([N+](=O)[O-])cc3s2)s1 2314242 WXQSIYKLIYIIND-UHFFFAOYSA-N 348.434 4.019 30 40 EIEB N#Cc1cccc(NC(=O)c2ncc(Cl)c(Cl)c2Cl)c1 3331047 VVBMACNGBIBHBI-UHFFFAOYSA-N 326.570 4.166 30 40 EIEB Cc1ccc(-c2nc(SCc3ccccc3)nc(O)c2C#N)cc1 4002490 ZHQZOOCDVUROGZ-UHFFFAOYSA-N 333.416 4.322 30 40 EIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC[C@H](C)C4)[C@H]3C[C@@H]12 4042248 YELLOXCLALIHRR-OYIYKHNSSA-N 331.500 4.033 30 40 EIEB biogenic N#Cc1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1 7884122 MYLLAFMUVAFUHV-OAQYLSRUSA-N 339.398 4.325 30 40 EIEB COc1cccc([C@@H](C)N(Cc2ccccc2C#N)c2cnn(C)c2)c1 75094050 FINKKKDUBWYEIT-MRXNPFEDSA-N 346.434 4.068 30 40 EIEB Cc1ccc([C@@H]2CSCCN2Cc2ccc(C#N)cc2F)cc1 84148762 JQJVFCFKJQGYIT-IBGZPJMESA-N 326.440 4.296 30 40 EIEB C=CCOC(=O)c1ccc(OCc2ccccc2C)c(OCC)c1 216821033 CMCPYZJFUJNFAZ-UHFFFAOYSA-N 326.392 4.316 30 40 EIEB Cc1ccc(-n2cccc2/C=N/OCc2cccc([N+](=O)[O-])c2)cc1 408592612 MWLOEKUWMVUGBR-DEDYPNTBSA-N 335.363 4.245 30 40 EIEB N#Cc1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1N 2581606 ONLPQGKULLXIRP-UHFFFAOYSA-N 328.400 4.479 30 40 EIEB O=C(O)c1ccc(/C=N\N=C2c3ccccc3-c3ccccc32)cc1 13703974 UDYNXPSETJWNEU-XKZIYDEJSA-N 326.355 4.237 30 40 EIEB in-vitro CC(C)(C)n1nnnc1SCc1ccc(-c2ccccc2C#N)cc1 22417100 PYQRNUFAHBJOEO-UHFFFAOYSA-N 349.463 4.259 30 40 EIEB COc1ccc(F)cc1C1=NN/C(=N\c2c(C)cccc2C)SC1 22504187 MXGNOPHDHJDBEE-UHFFFAOYSA-N 343.427 4.179 30 40 EIEB CC(=O)Nc1ccc(Br)cc1NCCCC(C)(C)C#N 95417972 AWGROGQFBTUTMR-UHFFFAOYSA-N 338.249 4.149 30 40 EIEB CCCCCCCNC(=O)c1ccc(C#CC2(O)CCCCC2)cc1 97996948 NJJDAYLCXITVFN-UHFFFAOYSA-N 341.495 4.434 30 40 EIEB C=C[C@]1(C)C=C(C(=O)O)[C@]2(CC1)OC(=O)[C@@H]1C(C)(C)CCC[C@@]12C 253401594 NJINLJYSRIASTQ-DPZWOIPNSA-N 332.440 4.112 30 40 EIEB biogenic,in-vitro C=CCc1cc(/C=N/c2ccc(C)cc2[N+](=O)[O-])cc(OCC)c1O 408850089 FQAUPTORWIUGGX-UDWIEESQSA-N 340.379 4.487 30 40 EIEB CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1Cc1ccccn1 567653 NXQXMHJOZDRWLD-UHFFFAOYSA-N 342.398 4.081 30 40 EIEB CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N 7995263 UAADRCDASGTCAF-UHFFFAOYSA-N 326.469 4.364 30 40 EIEB C=C(C)Cn1cnc2c(sc3nc(C(C)C)c4c(c32)CCC4)c1=O 9422002 GLAJMOAWSYLYMN-UHFFFAOYSA-N 339.464 4.194 30 40 EIEB COc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N/c1ccccc1 12406418 PKSQFYHRKDWFNZ-OFLRGPKASA-N 334.419 4.448 30 40 EIEB COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)cc2Cl)cc1 14246325 AKVUMKQTBVPUCC-RMKNXTFCSA-N 332.783 4.262 30 40 EIEB N#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1ccccc1 19880083 NZIFKJRRLPVDQE-UHFFFAOYSA-N 342.427 4.366 30 40 EIEB N#C[C@H](C(=O)c1ccc(Br)o1)c1ccc2ccccc2n1 89873143 WUUDVTLJDIRALR-NSHDSACASA-N 341.164 4.080 30 40 EIEB CCCCCCCCCCCCCCS(=O)(=O)N(C)CC(=O)O 100922025 PSKCOBNBEVXQJY-UHFFFAOYSA-N 349.537 4.034 30 40 EIEB N#C[C@@H](C(=O)Nc1ccccc1Oc1ccccc1)C(=O)C1CC=CC1 102734781 QLTKVAZDSGXIPG-QGZVFWFLSA-N 346.386 4.092 30 40 EIEB Cc1n[nH]c(C)c1NC(=O)Nc1cccc(Oc2ccc(C#N)cc2)c1 108654100 VCURQINJYNENDT-UHFFFAOYSA-N 347.378 4.335 30 40 EIEB C[C@@H](CNc1ccccc1)/N=C(/O)c1cc(O)ccc1C(F)(F)F 330032299 LYFZNNXPZLCIBS-NSHDSACASA-N 338.329 4.216 30 40 EIEB C=CCn1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c2ccccc21 409023936 NRXCHHUXOVLLFY-MHWRWJLKSA-N 326.421 4.272 30 40 EIEB COc1ccc(NC(=O)O/N=C/c2ccc(Br)cc2)cc1 205609 GIXHTZAJGRMGLW-LICLKQGHSA-N 349.184 4.040 30 40 EIEB CC1=CC[C@H](/C=N/Nc2nnc3c(n2)[nH]c2ccc(C)cc23)[C@H](C)C1 4713008 YUJSQARWAWWGRC-UCYOQAJXSA-N 334.427 4.205 30 40 EIEB C#C[C@@]1(O)CC[C@H]2[C@H]3CCc4cc(OCC=C)ccc4[C@@H]3CC[C@]21C 4897437 VTEYLLNBGMHPJU-IACLWVNRSA-N 336.475 4.472 30 40 EIEB CO/N=C(/c1ccc(OCCOc2ccc(C#N)cc2)cc1)C(C)C 5383984 XSXNCWXPWUTYCH-LSDHQDQOSA-N 338.407 4.023 30 40 EIEB C=C(C)COc1ccc(-c2ncncc2-c2ccc(OC)cc2)c(O)c1 12477809 ZQDKQNDRQMPANH-UHFFFAOYSA-N 348.402 4.480 30 40 EIEB biogenic C[C@H]1CN(C)[C@H](C)C[C@H]1N(CCC[C@@H](C)C#N)Cc1ccccc1 13509656 XKAPFDIMCVLRIR-RCLSDMTESA-N 327.516 4.157 30 40 EIEB C=CCn1c(=S)[nH]c2sc(Cc3ccccc3)c(C)c2c1=O 36644080 LUGUITLUVUTVPK-UHFFFAOYSA-N 328.462 4.206 30 40 EIEB Cc1cc(/N=C/c2c(O)ccc3ccccc23)ccc1N1CCOCC1 67321422 NXMAWQCNTTWNMT-HZHRSRAPSA-N 346.430 4.441 30 40 EIEB CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C(\C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 102335677 XDNZAFQXRHXLSR-CAJYIYPCSA-N 348.512 4.291 30 40 EIEB CCCCCCCCc1nnc(NC(=O)c2ccc(C)nc2)s1 102937461 YAJAVTCSQRJFNF-UHFFFAOYSA-N 332.473 4.397 30 40 EIEB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C#CCl 245240728 SCKRQJZQWRFQPI-LTGKAUERSA-N 348.914 4.241 30 40 EIEB CCC(C)(C)[C@@H]1CCC(=O)/C(=C/NCc2ccc3c(c2)OCO3)C1 408564385 ZUZPOAYXJDEDNA-ASNKMWSDSA-N 329.440 4.194 30 40 EIEB CCOc1ccccc1/C=C1/SC(=Nc2ccc(F)cc2)NC1=O 408962219 RABAYXSZVHVBHN-LFIBNONCSA-N 342.395 4.116 30 40 EIEB Cc1cc(/N=C/c2cccc([N+](=O)[O-])c2O)ccc1Br 409072375 VFYHCAFRYJMHGB-LZYBPNLTSA-N 335.157 4.122 30 40 EIEB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(CC#N)cc1 37228 CAAPHPPWTOJOHS-LLVKDONJSA-N 349.217 4.465 30 40 EIEB CC1(C)CC(=O)C=C(Nc2ccc(C(=O)NCc3ccccc3)cc2)C1 1438819 SCVUHXXVTJMUSC-UHFFFAOYSA-N 348.446 4.302 30 40 EIEB C[C@H](/C=N/n1cnnc1N/N=C\[C@H](C)c1ccccc1)c1ccccc1 5515403 DAWQNEJZRBSNSB-YVRURKOCSA-N 346.438 4.117 30 40 EIEB CCOc1ccccc1C(=O)/C=C/c1cc(Cl)c(O)c(OC)c1 7713739 OTFBMNHYPKRJPN-CMDGGOBGSA-N 332.783 4.349 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(C)cc2)C[C@H]1c1cccs1 9576722 FJOOJQWJVYTDCX-QFBILLFUSA-N 340.444 4.376 30 40 EIEB CC1=CC(C)(C)N2C(=O)/C(=N/Nc3ccccc3)c3c(C)ccc1c32 14729778 APANBFCCIGWURI-PTGBLXJZSA-N 331.419 4.353 30 40 EIEB CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 30729260 WPNUMSNCHRJGOV-CWFJNAJYSA-N 348.458 4.398 30 40 EIEB biogenic,in-vitro Oc1[nH]c(=S)nnc1-c1ccccc1/N=C/c1c[nH]c2ccccc12 54363757 XULRYYYVGYFPFI-KEBDBYFISA-N 347.403 4.139 30 40 EIEB O=C(NCC#Cc1ccccc1)c1sccc1-c1ccc(F)cc1 65842094 CTXFJWINPIUIDM-UHFFFAOYSA-N 335.403 4.336 30 40 EIEB C=CCn1c(SCc2ncc(C(C)C)o2)nnc1-c1ccco1 69617935 RZOGJRVCGHFLRC-UHFFFAOYSA-N 330.413 4.128 30 40 EIEB C[C@H]1CCN(C(=O)Nc2ccccc2COc2ccc(CC#N)cc2)C1 79335615 RVBXDHPDUOMDRJ-INIZCTEOSA-N 349.434 4.205 30 40 EIEB CCN1C(=O)/C(=C\c2ccc(C)o2)S/C1=N/c1ccc(F)cc1 101772209 BJRZGXITSFPLDQ-RDNNIZOPSA-N 330.384 4.351 30 40 EIEB N#Cc1ccc(Oc2ccccc2)cc1S(=O)(=O)Cc1ccccc1 36356 IADHMKSQQYGXFZ-UHFFFAOYSA-N 349.411 4.324 30 40 EIEB C=CCOc1cccc(NC(=O)[C@@H](CC)Oc2cccc(OC)c2)c1 20486817 IZYZKEJVVHXCNP-LJQANCHMSA-N 341.407 4.056 30 40 EIEB O=C(/C=C/c1ccc(Cl)cc1)c1ccc(N2CCOC2=O)cc1 48312144 HIXVIZXQVGZNLZ-XCVCLJGOSA-N 327.767 4.193 30 40 EIEB Cc1cccnc1NC(=O)Nc1ccccc1S[C@@H](C)CC#N 65453430 HVDMMRJGRAVFGG-ZDUSSCGKSA-N 326.425 4.428 30 40 EIEB CCn1c(=O)c(/C=N/c2cccc(Cl)c2)c(O)c2ccccc21 103461945 QILZQPVYOADOPJ-RGVLZGJSSA-N 326.783 4.131 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(C)c2)C[C@@H]1c1cccs1 206590081 VLNWVYZKSGDORR-APWZRJJASA-N 340.444 4.376 30 40 EIEB CCCOc1ccc(NC(=O)[C@](C)(CC(C)C)OCC)c(C#N)c1 225820486 XSOXBHYIWAWMDL-IBGZPJMESA-N 332.444 4.127 30 40 EIEB CC(C)CCc1c(N)cc(C#N)n1CCOc1ccc(Cl)cc1 225862887 SIPFECDYZUPUDC-UHFFFAOYSA-N 331.847 4.263 30 40 EIEB N#CCSc1ccccc1NC(=O)CN1[C@H]2CC[C@H]1c1ccccc12 266642830 BLRCOONKRLHIDP-ROUUACIJSA-N 349.459 4.133 30 40 EIEB C=CCOc1c(Cl)cc(CNc2ccc([N+](=O)[O-])cc2)cc1OC 408612196 UVTIINROZPIKNI-UHFFFAOYSA-N 348.786 4.434 30 40 EIEB N#Cc1c(NC(=O)c2cccc(Br)c2)sc2c1CCC2 218112 BXCRLEVIOOBIPF-UHFFFAOYSA-N 347.237 4.123 30 40 EIEB CN1/C(=C\C=C2/C(=O)Oc3ccccc3C2=O)C(C)(C)c2ccccc21 4567372 YLLQGZRQSRCGJQ-MLBUPBODSA-N 345.398 4.026 30 40 EIEB aggregator O=C1CCCC2=C1[C@H](c1ccccc1)c1c(c3ccccc3oc1=O)O2 9926824 VYOUQEJJPWTCPN-SFHVURJKSA-N 344.366 4.324 30 40 EIEB Cc1ccc(/C=C2\C(=O)ON=C2c2ccc(Br)cc2)cc1 12447472 NGPSDDZZBBKNJO-GDNBJRDFSA-N 342.192 4.102 30 40 EIEB N#Cc1cccc(C(=O)OCc2cc(-c3ccc(Cl)cc3)no2)c1 12820387 MTMCLZWLVYKIEL-UHFFFAOYSA-N 338.750 4.224 30 40 EIEB O=C(/C=C/c1csc(-c2ncccn2)n1)c1ccc(Cl)s1 48325502 FQXLPBOEMFWTHG-NSCUHMNNSA-N 333.825 4.211 30 40 EIEB CCCC[C@](C)(OCC)C(=O)Nc1ccc(OCCC)c(C#N)c1 225825269 TWPNJDZGOWEJLD-IBGZPJMESA-N 332.444 4.271 30 40 EIEB N#Cc1ccccc1CO/N=C/c1ccc(N2CCCCC2)cc1F 408597364 YOJPKEGEYDSEFG-OEAKJJBVSA-N 337.398 4.238 30 40 EIEB Cc1cc2ccccc2c[n+]1CC(=O)c1ccc(Br)cc1 1594039 DEZBUKPXYYFQJS-UHFFFAOYSA-N 341.228 4.081 30 40 EIEB Cc1ccccc1OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 1959824 UJPFUJBDEICEFP-GFCCVEGCSA-N 340.448 4.071 30 40 EIEB CC(C)c1ccc(/C=C2\S/C(=N\c3ccccc3O)NC2=O)cc1 5522835 SNQJHNVIRIYKOF-BOPFTXTBSA-N 338.432 4.407 30 40 EIEB C#CCOc1cccc(/C=N/NCc2c(Cl)cccc2Cl)c1 9196184 ZTYIWWJUVRMMDF-RGVLZGJSSA-N 333.218 4.129 30 40 EIEB CCC/C(=N\OCC)C1=C(NC)C[C@H](C[C@@H](C)SCC)CC1=O 19205037 SQEAOKOZEMBNFO-OJTAVBMZSA-N 340.533 4.163 30 40 EIEB COc1ccc(Br)cc1/C=C1/Cc2ccccc2C1=O 33421096 UHWAEMPLKXEYFL-LCYFTJDESA-N 329.193 4.280 30 40 EIEB FC(F)=C(F)[C@]1(F)C(F)(F)OC1(C(F)(F)F)C(F)(F)F 100045150 AVRFEAFEAWXBPL-GSVOUGTGSA-N 328.052 4.259 30 40 EIEB Cc1cc(/C=N/CCCO)c(C)n1-c1cc(Cl)ccc1Cl 101272952 LPSMAXIPLZWUQQ-VXLYETTFSA-N 325.239 4.202 30 40 EIEB CC[C@@H](C)Oc1ccc(NC(=O)[C@](C)(CC(C)C)OC)c(C#N)c1 225793840 UNSUXUIDBRRURV-KUHUBIRLSA-N 332.444 4.125 30 40 EIEB CCO[C@]1(C(=O)Nc2ccc(OC(C)C)c(C#N)c2)CCC[C@H](C)C1 225832478 LLEDZQYLXHNICH-MGPUTAFESA-N 344.455 4.269 30 40 EIEB C[C@H](CCC#N)CNc1ccc(NC(=O)N2CCCCCC2)cc1 585116892 LQFBOQVKTLBWNV-MRXNPFEDSA-N 328.460 4.446 30 40 EIEB O=[N+]([O-])c1ccccc1/C=C/C=N/Nc1ncc(Cl)cc1Cl 2646423 GSGAEHQEJCDXGR-KDOXUUJXSA-N 337.166 4.408 30 40 EIEB CC(=O)Nc1cccc(C(=O)/C=C/c2cccc(Br)c2)c1 6341118 GVDXYMLLTJZZNB-CMDGGOBGSA-N 344.208 4.304 30 40 EIEB CCOc1ccc(/C=C/c2nc(C#N)c(N3CCCCCC3)o2)cc1 8323868 IKXZYLWIHJKPID-FMIVXFBMSA-N 337.423 4.496 30 40 EIEB CCOc1cc(/C=C/C(=O)c2cc3cccc(OC)c3o2)ccc1O 12813157 BESKFCSRCUVCJE-CSKARUKUSA-N 338.359 4.442 30 40 EIEB COc1ccc(CN(C(=O)c2ccc(C#N)cc2)[C@H](C)C2CC2)cc1 32753981 DMOJTRWFSHMHPA-OAHLLOKOSA-N 334.419 4.008 30 40 EIEB c1ccc2c(c1)C(=NN=C1CCC3(CC1)OCCO3)c1ccccc1-2 43950957 FQFADEQSZMTCLU-UHFFFAOYSA-N 332.403 4.178 30 40 EIEB N#C[C@H](NC(=O)C[C@H](c1ccccc1)C(F)(F)F)c1ccsc1 71847772 UJZVXEFKLUFGCL-KGLIPLIRSA-N 338.354 4.165 30 40 EIEB Cc1c(C(=O)Nc2cc(C(C)(C)C)sc2C#N)sc2nccn12 91207986 HVIHTEGETQGIFN-UHFFFAOYSA-N 344.465 4.187 30 40 EIEB C=CCOC(=O)/C=C/c1ccc(OCc2ccccc2C)c(OC)c1 216891091 BWDRUCLIMDFVQZ-ZRDIBKRKSA-N 338.403 4.325 30 40 EIEB CC/N=C1\S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C(=O)N1CC 1071983 HGKSQFRKJTUALD-JTHVCAJSSA-N 344.411 4.398 30 40 EIEB CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(F)cc1 4626424 YZUGRMIYLDTCFB-KDOFPFPSSA-N 347.430 4.327 30 40 EIEB COc1cccc(-c2csc(/C(C#N)=N\Nc3ccc(C)cc3)n2)c1 5024181 VORYKEDKYXGBLC-QJOMJCCJSA-N 348.431 4.467 30 40 EIEB N#CCc1ccc(NC(=O)CSCc2ccc(Cl)cc2)cc1 15029805 GVGDMFMWEMMJFL-UHFFFAOYSA-N 330.840 4.278 30 40 EIEB COc1cc(/C=C/C(=O)c2ccc(F)c(Cl)c2)cc(OC)c1O 40140038 MVUIRAUZAAYYMB-ZZXKWVIFSA-N 336.746 4.098 30 40 EIEB CCOc1c(Br)cc(/C=N/Nc2ccccc2)cc1OC 57582576 ZBBGDDZEYPRUKM-WOJGMQOQSA-N 349.228 4.302 30 40 EIEB CCCCCCCCSc1cc(C(N)=O)cc(Br)n1 68569539 OFYYUJOBYTYVFU-UHFFFAOYSA-N 345.306 4.396 30 40 EIEB N#C[C@H](c1ccccc1)[C@H]1CCCCN1C(=O)c1ccnc(Cl)c1 72297926 SHXKECXFMFVRIM-IAGOWNOFSA-N 339.826 4.037 30 40 EIEB C[C@H](NCc1ccc(C#N)cc1)c1noc(-c2ccc(Cl)cc2)n1 80342428 HIJJYVDVLQFHNJ-LBPRGKRZSA-N 338.798 4.112 30 40 EIEB C=CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 224701391 FQMFXZAIJVZLPH-UHFFFAOYSA-N 335.856 4.338 30 40 EIEB CCO[C@](C)(CC(C)C)C(=O)Nc1ccc(OC(C)C)cc1C#N 225820541 DPADVJFKCKFIAO-LJQANCHMSA-N 332.444 4.125 30 40 EIEB CCOC1(C(=O)Nc2ccc(OC(C)C)c(C#N)c2)CCC(C)CC1 225834715 NZJYDFPVHZCNKW-UHFFFAOYSA-N 344.455 4.269 30 40 EIEB CCCO[C@]1(C(=O)Nc2ccc(OCC)cc2C#N)CCC[C@@H](C)C1 225855006 RLJBZQIURGXKEV-FOIQADDNSA-N 344.455 4.271 30 40 EIEB COc1c(Cl)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Cl 409089749 KAICUIQFLKNDTL-GHXNOFRVSA-N 348.185 4.347 30 40 EIEB N#CC1(c2ccccc2)CCN(c2ccc(C(F)(F)F)cn2)CC1 1888910690 RBTJXBOKBZMHNP-UHFFFAOYSA-N 331.341 4.162 30 40 EIEB Cc1ccc(/N=C/c2ccc(C#N)cc2)cc1I 48567 FBJGUAJRIKVDBW-VCHYOVAHSA-N 346.171 4.222 30 40 EIEB CCCCCCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21 2275088 MZCFJFYZKVHMAH-UHFFFAOYSA-N 345.439 4.244 30 40 EIEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1[C@@H]2NC(=O)c1ccccc1 17072107 AFOSVAJXFZIRHM-FQEVSTJZSA-N 346.430 4.226 30 40 EIEB Cc1ccc(OCCC(=O)Nc2ccc(C#N)c(Cl)c2)c(C)c1 23112631 IYVBMNOAPRRAJM-UHFFFAOYSA-N 328.799 4.236 30 40 EIEB Cc1nn(C(C)C)c(C)c1NC(=O)Nc1cc(C#N)cc(F)c1C 58197550 DBOKVZAPZAZQFK-UHFFFAOYSA-N 329.379 4.044 30 40 EIEB CCc1sc(NC(=O)CC#N)nc1-c1ccc2c(c1)CCCC2 72333517 GXEMTZYWWXSZTB-UHFFFAOYSA-N 325.437 4.103 30 40 EIEB C=CCc1cccc2cc(C(=O)Nc3ccc(F)c(C)c3)c(=O)oc12 95471134 DBAKEWMQPMRXRT-UHFFFAOYSA-N 337.350 4.221 30 40 EIEB C/C(=N/S(=O)(=O)c1ccc(Cl)c(Cl)c1)OCC(C)(C)C 100136780 OOLNYEXPYZZVTP-SXGWCWSVSA-N 338.256 4.163 30 40 EIEB in-vitro CC[C@@H](C)Sc1nc(N)c(C#N)c(Cc2ccc(Cl)cc2)n1 223667934 QEAKWQVWLGZRPD-SNVBAGLBSA-N 332.860 4.065 30 40 EIEB COc1cc(N2CCCCC2)ccc1/C=N\c1cccc([N+](=O)[O-])c1 409238097 BZULVBQZSIXFOX-ZHZULCJRSA-N 339.395 4.344 30 40 EIEB N#Cc1cccc(-c2nnc(COc3cc(Cl)cc(Cl)c3)o2)c1 525111565 MCFQPURLPZKVAW-UHFFFAOYSA-N 346.173 4.494 30 40 EIEB CC(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc1 71092 ICQLLAVHLBEZIP-SFHVURJKSA-N 336.439 4.060 30 40 EIEB S=C(N/N=C\c1ccccc1Cl)NC12CC3CC(CC(C3)C1)C2 5030415 MUPUWUKOLMHHHP-JAIQZWGSSA-N 347.915 4.107 30 40 EIEB C=C(C)COc1ccc2c(c1)O/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O 5164273 HYYRSIUIBOSPCO-NVMNQCDNSA-N 337.331 4.166 30 40 EIEB CCc1ccc(NC(=O)CO/N=C(\C)c2cc3ccccc3o2)cc1 6046918 XRTHDIICMYEMID-HYARGMPZSA-N 336.391 4.375 30 40 EIEB N#CCc1ccc(NC(=O)c2ccccc2C(=O)c2ccccc2)cc1 9499270 ATLKKCWJSGWQOK-UHFFFAOYSA-N 340.382 4.236 30 40 EIEB CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1c[nH]c2ccccc12 20672538 HLIMYTNSCJBGGU-HXUWFJFHSA-N 342.402 4.396 30 40 EIEB C[C@@H](CC(=O)[C@@H](C#N)c1ccc(C(F)(F)F)cn1)c1ccccc1 41556521 YTSMFGQLQYDWEA-WFASDCNBSA-N 332.325 4.470 30 40 EIEB Cc1ccccc1-c1nnc(SCc2cn3ccccc3c2C#N)o1 78391144 IJDXNBIHXRJNGL-UHFFFAOYSA-N 346.415 4.462 30 40 EIEB COc1ccc(Br)cc1/C=N/c1ccc(NC(C)=O)cc1 100039080 UEXZFRCXSVUJHC-VCHYOVAHSA-N 347.212 4.167 30 40 EIEB Cc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)o1 409229312 NAKGDLSTMZLLFH-RIYZIHGNSA-N 332.812 4.441 30 40 EIEB CCOc1ccc(/C=C2/C(=O)ON=C2c2ccc(Cl)cc2)cc1 42368 ASLIHONLRFCLIV-LFIBNONCSA-N 327.767 4.083 30 40 EIEB Brc1cccc(/N=C/c2cnn(-c3ccccc3)c2)c1 340725 AYTYBSRRMLCFLD-VCHYOVAHSA-N 326.197 4.385 30 40 EIEB C=CCn1c(SCc2ccc(C)cc2)nc(C(F)(F)F)cc1=O 1403055 JXJJFJCZRNGOQV-UHFFFAOYSA-N 340.370 4.049 30 40 EIEB COc1ccc(-c2[nH]/c(=N/N=C/c3ccc(F)cc3)sc2C)cc1 4576886 CKHRFECOMWFREC-RGVLZGJSSA-N 341.411 4.134 30 40 EIEB CCCCOc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1OC 4749636 BFLMJOMSJNXGHV-DEDYPNTBSA-N 342.395 4.018 30 40 EIEB CCc1ccc(/N=C2\NC(=O)[C@@H](Cc3cccc(Cl)c3)S2)cc1 5809667 DCRAFLQIEVIWKT-MRXNPFEDSA-N 344.867 4.364 30 40 EIEB CN(C)/C=C/C(=O)/C(=C/c1ccccc1)Oc1ccc(Cl)cc1 5912256 JFDSVFCFRDKETD-OZGAEJQKSA-N 327.811 4.404 30 40 EIEB Cc1cc(O)c2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O 11865200 VUOBVSKIBQTNRX-ZSOIEALJSA-N 331.165 4.079 30 40 EIEB biogenic Cc1nc2n(n1)[C@H](c1cccc3ccccc13)C1=C(C[C@H](C)CC1=O)N2 19959726 ROCXNOGCIVPNEJ-FKIZINRSSA-N 344.418 4.008 30 40 EIEB O=C(/C=N/OCc1cccc2cccnc12)Nc1ccccc1Cl 25826877 HUXHLUKKNNYTDI-SRZZPIQSSA-N 339.782 4.029 30 40 EIEB Brc1ccc(/N=C2/CSc3nc4ccccc4n32)cc1 100923204 RSDGUNJKKPXGAX-VKAVYKQESA-N 344.237 4.483 30 40 EIEB CCCCCCCC(=O)N1N=C(CCCC)C[C@@]1(O)C(F)(F)F 101493993 RSRBTOBTPSWHPA-OAHLLOKOSA-N 336.398 4.376 30 40 EIEB C=CCOc1ccc(NC(=S)NCc2ccccc2Cl)cc1 225372463 KHJRQQRJEHKKDD-UHFFFAOYSA-N 332.856 4.391 30 40 EIEB O=C(/C=C/c1ccc2c(c1)OCCCCO2)c1cc(Cl)ccc1O 4772878 PACCMRMDMSUUEP-ZZXKWVIFSA-N 344.794 4.493 30 40 EIEB CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CCN3CCCC3)CC[C@H]21 12659566 JBOGVOUBSNYXLL-CBQOVEMMSA-N 339.479 4.183 30 40 EIEB biogenic COc1ccc(N(Cc2cccs2)C(=O)c2cccc(C#N)c2)cc1 12781190 DYPVPPGHYMRUKU-UHFFFAOYSA-N 348.427 4.475 30 40 EIEB C=CCn1c(=N)n(CCOc2ccc(C(C)(C)C)cc2)c2ccccc21 20129776 DGZQKHYMTVLSKW-UHFFFAOYSA-N 349.478 4.485 30 40 EIEB C#CC[C@H](OC(=O)c1sc(-c2ccccc2)nc1C)c1ccccn1 68596619 NGXCUGZTMMVXQJ-KRWDZBQOSA-N 348.427 4.435 30 40 EIEB CCCCC(=O)Nc1c(C)cc2[nH]/c(=N\N=C(C)C)sc2c1C 72228554 FIDLUOTXUUEVOC-UHFFFAOYSA-N 332.473 4.271 30 40 EIEB O=C(/C=C/c1cccc(Oc2ccccc2)c1)c1ccccc(=O)c1O 96318494 COHUALZVLJUNNI-BUHFOSPRSA-N 344.366 4.441 30 40 EIEB C[C@H]1CCc2c(sc(NC(=O)c3cc(F)ccc3F)c2C#N)C1 2751962 MRCZLWXIXDBWKV-VIFPVBQESA-N 332.375 4.275 30 40 EIEB C[C@@H]1CCc2c(sc(NC(=O)CCOc3ccccc3)c2C#N)C1 4076624 NNAXAHCJSXPKKG-CYBMUJFWSA-N 340.448 4.152 30 40 EIEB CCN(CC)CCOC(=O)[C@@](S)(c1ccccc1)C1CCCCC1 4809399 VVXIYNUDHFDGOA-HXUWFJFHSA-N 349.540 4.277 30 40 EIEB O=C(O/N=C1/CCC/C1=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1 5888123 ADUJMBNROFOHIU-LDORSNRDSA-N 336.347 4.375 30 40 EIEB C#CCOc1ccc([C@H]2CC(O)=Nc3c2ncn3-c2ccccc2)cc1 31819528 CBCYFHMZWJTVLR-GOSISDBHSA-N 343.386 4.008 30 40 EIEB COc1ccc(N/C=C/C(=O)c2ccc(OCCCF)cc2)cc1 100364567 ZRUFYTKKUFZAQK-ACCUITESSA-N 329.371 4.242 30 40 EIEB C=CCN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 224702698 JDTJVPMATGIMOE-UHFFFAOYSA-N 342.247 4.375 30 40 EIEB COc1ccc(CCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1 2752660 PZXFGPXLLSGRSI-UHFFFAOYSA-N 340.448 4.078 30 40 EIEB CC(=O)Nc1ccc(/N=C2/C(=O)N(CCC(C)C)c3ccccc32)cc1 3356018 DGALALYGHHMXJZ-BSYVCWPDSA-N 349.434 4.159 30 40 EIEB Cc1sc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C#N)c1C 4113258 QMLHURUQQRJTOR-UHFFFAOYSA-N 335.772 4.051 30 40 EIEB COc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(Cl)cc2)S1 7276512 XUAVISZZYBXXDU-GDNBJRDFSA-N 344.823 4.240 30 40 EIEB Cc1cc(C(=O)OC/C(O)=N/c2ccccc2F)c(C)n1C1CC1 7575331 IUMSZNHDPZUZQQ-UHFFFAOYSA-N 330.359 4.024 30 40 EIEB C#CCOc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1 8570507 UUDHZBRTZVVGIC-UHFFFAOYSA-N 334.400 4.074 30 40 EIEB CCOC(=O)c1c(/N=C/c2ccc3c(c2)OCO3)sc(C)c1C 13590412 AOAXSHRAFQSJQA-QGMBQPNBSA-N 331.393 4.021 30 40 EIEB C[C@@H](NC(=O)CNc1ccc(C#N)cc1)c1ccc(Cl)cc1Cl 30288406 PGCMXLWKZYGYIL-LLVKDONJSA-N 348.233 4.154 30 40 EIEB CCCCC(=O)Nc1ccc(/N=C/c2ccccc2O)cc1OC 32115291 JMJHRNBOMFOAGT-DEDYPNTBSA-N 326.396 4.280 30 40 EIEB Cc1sc(-n2c(C)ccc2C)c(C(=O)N(C)C[C@@H](C)C#N)c1C 65549872 GTVQDUXTGMZQDB-NSHDSACASA-N 329.469 4.004 30 40 EIEB N#CC1(NC(=O)c2cn(Cc3ccccc3)c3ccccc23)CCCC1 95946846 ITKHBIGMINZLJN-UHFFFAOYSA-N 343.430 4.256 30 40 EIEB CC[C@H](C)Oc1ccc(NC(=O)C2(OC)CCCCCC2)c(C#N)c1 225806711 SGDWKSJMRSBFLH-HNNXBMFYSA-N 344.455 4.413 30 40 EIEB Cc1ccc(/N=C\c2ccc(OCC(=O)OC(C)C)cc2)c(C)c1 409187395 PYNBFCPBMODBOI-MTJSOVHGSA-N 325.408 4.384 30 40 EIEB C=CC(=O)OCCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 627276291 RWFJUUPAQXLHGK-UHFFFAOYSA-N 332.162 4.169 30 40 EIEB COc1ccc(/C=C/C(=O)c2ccccc2Cl)c(OC)c1OC 7718188 ZDCORLPYMAOIOZ-CSKARUKUSA-N 332.783 4.262 30 40 EIEB COc1cc(/C=C/C(=O)c2ccc(Br)cc2)cc(OC)c1 13141570 BDJPOWUZPSYVNU-FPYGCLRLSA-N 347.208 4.362 30 40 EIEB Cc1cc(OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)cc1C 396146750 WUUJJZIQABUAFY-UHFFFAOYSA-N 338.256 4.182 30 40 EIEB CCOc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1 128599 MZTUUOYPPRWTPU-UHFFFAOYSA-N 338.403 4.213 30 40 EIEB CC(C)[C@H](C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O 100027576 KWFSWKLBVZFVND-INIZCTEOSA-N 334.456 4.034 30 40 EIEB C/N=C(\SCC(=O)c1ccccc1)c1c(C)n(C)c2ccccc12 385710 LJLLICZTGQVAMQ-MRCUWXFGSA-N 336.460 4.479 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2cccs2)C[C@H]1c1ccccc1 4119633 MFZHTTMGYRNZIK-MAUKXSAKSA-N 326.417 4.067 30 40 EIEB O[C@H](Cc1ccccc1)/C(Cc1ccccc1)=N\Nc1ccccc1 4701146 YSGGCLOKRHTGKD-KEPZKYLNSA-N 330.431 4.301 30 40 EIEB COc1ccccc1C(=O)Nc1sc2c(c1C#N)C[C@H](C)CC2 5919968 ICSDFDGDWNJNLJ-LLVKDONJSA-N 326.421 4.005 30 40 EIEB C=CCn1c(SCCC)nc2sc3c(c2c1=O)C[C@@H](C)CC3 6891146 WMBAAGYJYNQCRZ-NSHDSACASA-N 334.510 4.271 30 40 EIEB CC1=NN(c2nc3ccccc3[nH]2)C(=O)[C@H]1/C(C)=N/c1ccc(C)cc1 18190357 HYRHEONZSLCXJZ-LANLRWRYSA-N 345.406 4.003 30 40 EIEB CCOc1ccccc1[C@H]1C(C(C)=O)=C(C)Nc2nc3ccccc3n21 19959525 KGVJDDABIPYABL-FQEVSTJZSA-N 347.418 4.313 30 40 EIEB COc1cc(/C=C\C(=O)c2ccc(C)cc2C)cc(OC)c1OC 33373929 MLBHSSJSUDATFI-CLFYSBASSA-N 326.392 4.225 30 40 EIEB CCC1(CC)Cc2ccccc2C(=C2C(=O)CC(C)(C)CC2=O)N1 100699499 UJYDHEXNGSYONQ-UHFFFAOYSA-N 325.452 4.060 30 40 EIEB C=C(C)COc1cccc(C(=O)N[C@@H](C)COc2ccc(C)cc2)c1 219791716 QTQFYAAJMUFXLC-KRWDZBQOSA-N 339.435 4.147 30 40 EIEB CC1(C)SC(=S)N(c2ccccc2)[C@@H]1/[N+]([O-])=C/c1ccccc1 268290 IJGDQKQVVLMCTG-UEIJICEPSA-N 342.489 4.259 30 40 EIEB COc1ccc([C@H]2CC(=O)C=C3c4ccc(OC)cc4CC[C@H]32)cc1 1556396 QFYSSUQEOPOWJN-LEWJYISDSA-N 334.415 4.406 30 40 EIEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1OC 5173523 XERZSVWMOCOBDB-AQTBWJFISA-N 348.402 4.066 30 40 EIEB COc1cc(C#N)ccc1O[C@@H](C)c1nc2ccccc2n1C(F)F 8719843 XIGXQDMVKGDFJX-NSHDSACASA-N 343.333 4.452 30 40 EIEB Cc1ccc(/N=C2\C(=O)N(CN3CCCCC3)c3ccccc32)c(C)c1 16284693 KGBMTCWYVLHSAL-LNVKXUELSA-N 347.462 4.214 30 40 EIEB N#Cc1cccc(C(=O)Oc2ccc(NC(=O)c3ccccc3)cc2)c1 32988910 JEDYLQSAWIOSDT-UHFFFAOYSA-N 342.354 4.030 30 40 EIEB C=CCN(CC(F)(F)F)C(=O)c1cnc(-c2cccs2)s1 65590942 XMPJCIIRPBHUMU-UHFFFAOYSA-N 332.372 4.062 30 40 EIEB COc1ccccc1[C@@H]1C[C@@H]1C(=O)[C@@H](C#N)c1nc2ccccc2s1 69566030 OFGDDQKGRBRAEO-SOUVJXGZSA-N 348.427 4.285 30 40 EIEB Cc1ccccc1-c1nc(C#N)c(NC[C@H](c2ccccc2)N(C)C)o1 72238479 GIXJOUZTVRWPEN-LJQANCHMSA-N 346.434 4.237 30 40 EIEB Cc1oc(-c2ccsc2)nc1C[S@@](=O)Cc1ccc(C#N)cc1 84056886 ZEWNJQLCAIKEIK-HSZRJFAPSA-N 342.445 4.032 30 40 EIEB CN1C(=O)c2ccccc2[C@]1(/N=C\c1ccccc1)c1ccccc1 104099150 WGAAGEPCWXLIDD-NRPPHEFGSA-N 326.399 4.092 30 40 EIEB C=CCOc1cccc(NC(=O)COc2cccc3ccccc23)c1 195624754 NVPOTKWGQDBOKZ-UHFFFAOYSA-N 333.387 4.422 30 40 EIEB C=CCOc1cccc(NC(=O)COc2cc(C)cc(C)c2C)c1 218966564 PDICZSTYFULNDY-UHFFFAOYSA-N 325.408 4.194 30 40 EIEB C=CCN(CC=C)C(=O)c1ccc2nc3[nH]c4ccccc4c3nc2c1 408721684 LACLLESJWQVZDY-UHFFFAOYSA-N 342.402 4.079 30 40 EIEB O=C(O/N=C/c1cccc(Cl)c1Cl)c1cccnc1Cl 165181 WZEBPPZBJRIUTM-CNHKJKLMSA-N 329.570 4.233 30 40 EIEB N#Cc1c(NC(=O)CCCOc2ccccc2)sc2c1CCCC2 1769364 ZKELPDVURCOSSB-UHFFFAOYSA-N 340.448 4.296 30 40 EIEB COC(=O)c1ccc(/C=N/OCc2ccc(C(C)(C)C)cc2)cc1 3320739 VPHFLVCMGLJCSJ-FYJGNVAPSA-N 325.408 4.321 30 40 EIEB C=CCN(CC=C)Cc1c(C)nc2ccc(N(CC)CC)cc2c1O 8717361 AHOWEGXJURQHPQ-UHFFFAOYSA-N 339.483 4.269 30 40 EIEB CN/C(S)=N/N=C\c1c(OCc2ccccc2)ccc2ccccc12 12374318 NAHCNWWJEDJWDG-XKZIYDEJSA-N 349.459 4.258 30 40 EIEB C=C(Cl)COC(=O)c1cc(-c2ccccc2)nc2c1cnn2CC 12987920 RCDOSYKLCACUIC-UHFFFAOYSA-N 341.798 4.028 30 40 EIEB COC(=O)c1ccc(/C=N/c2c(-c3ccco3)nc3ccccn23)cc1 13476703 YLDVDYRQXNRYJH-FYJGNVAPSA-N 345.358 4.132 30 40 EIEB CCCCOC(=O)c1ccc(/N=C/c2cccc(OCC)c2O)cc1 44836007 FYRMVHRKGUZKFY-KGENOOAVSA-N 341.407 4.498 30 40 EIEB O=[N+]([O-])c1cccc(/C=N/c2ccccc2N2CCCCC2)c1O 66339504 WOJCQMOXJNKQIF-CPNJWEJPSA-N 325.368 4.041 30 40 EIEB N#Cc1cc2c(nc1NC(=O)/C=C/c1cccc3ccccc13)CCC2 84598236 GYBQTKVMAJVCST-VAWYXSNFSA-N 339.398 4.247 30 40 EIEB CCOC(=O)[C@@H](/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)Cc1ccccc1 100366859 LCUQLCGQFVMZFD-MHHDUMIFSA-N 340.463 4.360 30 40 EIEB CCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCc1ccccc1 204649479 UMEGMQNIMKDNGE-UHFFFAOYSA-N 338.256 4.127 30 40 EIEB C#CCOC(=O)/C=C/c1ccc(OCc2ccc(F)cc2)c(Cl)c1 216889633 XGSJFKOJNFLZDK-UXBLZVDNSA-N 344.769 4.248 30 40 EIEB COc1ccccc1Oc1c(N)cc(C#N)n1Cc1cccc(C)c1 225883436 OOOOWFOCKGTWHL-UHFFFAOYSA-N 333.391 4.100 30 40 EIEB COc1cc(/C=N/c2cccc3ccccc23)ccc1O[C@H](C)C(=O)O 409010434 DXLIUHUFCYFBDW-CYGNYLSHSA-N 349.386 4.451 30 40 EIEB COc1cccc(/N=C/c2cc(OC)c(N3CCCC3)cc2OC)c1 409086178 GETZAZGNHSPVPP-KGENOOAVSA-N 340.423 4.063 30 40 EIEB C#CCOc1ccc2ccccc2c1/C=N/Nc1nc2ccccc2[nH]1 409182700 NVPXOEAMEBJUGM-HYARGMPZSA-N 340.386 4.174 30 40 EIEB COC(=O)c1ccc(/N=C/c2cc(C)cc(Br)c2O)cc1 218866 FSSQEIOERQBPQT-GIJQJNRQSA-N 348.196 4.000 30 40 EIEB CC[C@H](C)n1cc(/C=C2\S/C(=N/C)N(C)C2=O)c2ccccc21 4739999 RANOBYLUHPFMEU-AFLASCABSA-N 327.453 4.144 30 40 EIEB N#Cc1ccc(CSc2nc(-c3ccccc3Cl)n[nH]2)cc1 9198252 OZJJCXKQIGIGQV-UHFFFAOYSA-N 326.812 4.289 30 40 EIEB Cc1cc(C)cc(/N=C2\C(=O)Nc3ccc(Br)cc32)c1 17067413 GFTULGZAQKIRLM-UHFFFAOYSA-N 329.197 4.139 30 40 EIEB C/C(=N\NS(=O)(=O)c1ccc(C(C)(C)C)cc1)[C@H]1C[C@H]2CC[C@@H]1C2 17072458 QIEHSKBOHOBIFX-WZWDMHMXSA-N 348.512 4.075 30 40 EIEB CCN1C(=S)SC(=O)/C1=C/C=C1\Sc2ccccc2N1CC 32217932 LTGKFXQRZWROBR-DCKTUCEMSA-N 348.518 4.224 30 40 EIEB N#C[C@@H](C(=O)CCc1cccc(OC2CCCC2)c1)c1ccccn1 70032706 XGHJYSUYIKMSGI-LJQANCHMSA-N 334.419 4.212 30 40 EIEB Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3cccs3)S2)c1 83316838 QWVXSGOEGFAQFF-DHDCSXOGSA-N 328.462 4.125 30 40 EIEB O=C1/C(=C\c2ccc(F)cc2)COc2ccc(Br)cc21 96812549 XQRDUZUXFVBFDB-XFFZJAGNSA-N 333.156 4.247 30 40 EIEB C[C@H](OC(F)(F)[C@@H](F)C(F)(F)F)C(F)(F)[C@@H](F)C(F)(F)F 116127551 TZMQCOROQZMJIS-NUNKFHFFSA-N 346.111 4.420 30 40 EIEB C=CCOC(=O)c1ccc(OC)c(OCc2ccccc2Cl)c1 216805043 DMIFESJUDFZJNK-UHFFFAOYSA-N 332.783 4.270 30 40 EIEB C=CCN1C(=O)S/C(=C/c2cccn2-c2ccc(C)cc2C)C1=O 409085506 DBRKRUBAESHOQT-SFQUDFHCSA-N 338.432 4.316 30 40 EIEB O=C(/C(=C/c1ccco1)n1cncn1)c1ccc(Cl)cc1Cl 4854773 ZWJYUHSFQIMYBE-AUWJEWJLSA-N 334.162 4.059 30 40 EIEB C=CCOc1ccc(NC(=O)[C@H](C)Oc2ccccc2CC)cc1 20452807 JQUIADNYNIQQEK-HNNXBMFYSA-N 325.408 4.220 30 40 EIEB C[C@@H](c1cccnc1)N(C)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 76070693 CHVAJDQULFUOPL-NSHDSACASA-N 348.328 4.197 30 40 EIEB Cc1nnc(CSc2ccc(C#N)c(C(F)(F)F)c2)n1C1CC1 97082325 MQXVWZMSNBDWGW-UHFFFAOYSA-N 338.358 4.104 30 40 EIEB CCCCCCCn1c(=N)n(C[C@@H](O)c2ccco2)c2ccccc21 100573090 GANLGRNROBRFHX-GOSISDBHSA-N 341.455 4.219 30 40 EIEB C#C[C@@]1(O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC)CC[C@]4(C)[C@H]3CC[C@]2(C)C1 118927777 JAHJVTROKQOOPI-FLBATMFCSA-N 330.512 4.408 30 40 EIEB C=CCc1cc(/C=N/O)cc(OCC)c1OCc1ccccc1F 409074468 ZRDPLDLQOUGFCA-CIAFOILYSA-N 329.371 4.340 30 40 EIEB Cn1c(/C(C#N)=N/Nc2cc(Cl)ccc2Cl)nc2ccccc21 4235590 NGDROJLXHOIYFN-HYARGMPZSA-N 344.205 4.220 30 40 EIEB COc1ccc(/N=C/c2ccc(Br)s2)c([N+](=O)[O-])c1 4672145 BFMVIAFBRQLYQW-VGOFMYFVSA-N 341.186 4.178 30 40 EIEB Cc1cc(OCC(=O)Nc2ccc(C#N)c(Cl)c2)ccc1Cl 4846665 BXMGAAMHVVYSPA-UHFFFAOYSA-N 335.190 4.191 30 40 EIEB COc1ccc2cc(/C=N/NCc3ccccc3)c(Cl)nc2c1 5556287 FHKJJDSPOIMQGX-CIAFOILYSA-N 325.799 4.021 30 40 EIEB N#Cc1c(NC(=O)Cc2c(F)cccc2Cl)sc2c1CCC2 6580665 HODATNZQKLHQHX-UHFFFAOYSA-N 334.803 4.082 30 40 EIEB Cc1ccc(OCc2ccc(-c3nc(C#N)c(NC4CC4)o3)o2)cc1 8844493 FKJBRLXUBFNXCZ-UHFFFAOYSA-N 335.363 4.268 30 40 EIEB CCCO[C@@](C)(C(=O)Nc1ccc(OCC(C)C)c(C#N)c1)C1CC1 225858376 QBDHECDUSXSNQU-HXUWFJFHSA-N 344.455 4.127 30 40 EIEB C#C[C@]1(O)[C@H]2CCC[C@]23[C@@H](c2ccccc2)N(C)[C@H](c2ccccc2)[C@H]13 226043064 XRCHLKKSTVBVGS-DSWIYJMJSA-N 343.470 4.195 30 40 EIEB N#Cc1ccc(OCC(=O)Nc2ccccc2Cc2ccccc2)cc1 5108487 UJYPQGRFAABRKM-UHFFFAOYSA-N 342.398 4.167 30 40 EIEB Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(C)C)cc1 6407215 UYXFCJFALNKLEM-LJQANCHMSA-N 349.430 4.229 30 40 EIEB CCOc1ccc(/C=N/Nc2ncnc3sc(C)c(C)c23)cc1 6507634 FTSVVKLQANBXCS-AWQFTUOYSA-N 326.425 4.153 30 40 EIEB O=C(O)COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1 6536835 LWCCJWPDZSJHGM-KPKJPENVSA-N 332.355 4.199 30 40 EIEB Cc1cc(C)cc(OCc2ccc(/C=C/C(=O)c3cnn(C)c3)o2)c1 6922064 IWNNTFXGVNYOHT-VOTSOKGWSA-N 336.391 4.105 30 40 EIEB O=C1COc2ccc(C(=O)/C=C/c3c(Cl)cccc3Cl)cc2N1 7333661 AQWMVLOCEZZBRG-AATRIKPKSA-N 348.185 4.220 30 40 EIEB CSc1nc(NCc2ccccc2)c(C#N)c(-c2ccccc2)n1 7995242 WDPBSISWBWNGAM-UHFFFAOYSA-N 332.432 4.349 30 40 EIEB Cc1ccc(/N=C2\C(=O)Nc3cc(Br)c(C)cc32)cc1 12447508 AHAQBVFGKWOQAG-UHFFFAOYSA-N 329.197 4.139 30 40 EIEB COc1cc(Nc2c(C#N)cnc3ccc(C)cc23)cc(OC)c1OC 17121969 NJUFFHORHIHDNG-UHFFFAOYSA-N 349.390 4.184 30 40 EIEB COc1cc2c(cc1OC)[C@H](c1ccsc1)C1=C(CCCC1=O)N2 18196944 KQMMYYOLESNPKJ-SFHVURJKSA-N 341.432 4.330 30 40 EIEB CC1(C)Cc2c(C#N)c(N3CCCCC3)nc(-c3ccco3)c2CO1 20791624 QUFHNVMBFIKQEQ-UHFFFAOYSA-N 337.423 4.055 30 40 EIEB Cc1c(/C=C/C(=O)c2ccc3c4c(cccc24)CC3)cc(C#N)n1C 24837065 BYJAEFBUWXUGRY-PKNBQFBNSA-N 326.399 4.353 30 40 EIEB CCc1nc(CC(=O)Nc2ccccc2SC[C@H](C)C#N)cs1 65453606 OPFHDPZMZJKUGQ-GFCCVEGCSA-N 345.493 4.138 30 40 EIEB Cc1ccc(N/C=C(\Br)C(=O)C(F)(F)F)cc1Cl 102945158 QKSUZCBNRHPJRS-YVMONPNESA-N 342.542 4.428 30 40 EIEB COc1ccc(CN/N=C(\C)c2ccccc2OC(C)C)cc1OC 216058731 RWVKOKDSTVACSH-PXLXIMEGSA-N 342.439 4.005 30 40 EIEB C#CCn1cc(/C=N/Nc2nc3ccccc3n2CC)c2ccccc21 408692109 DPUAGSBAXBUXAN-HYARGMPZSA-N 341.418 4.090 30 40 EIEB CCCCCCCCNC(=O)C(=O)Nc1ccccc1C(F)(F)F 408707773 DXUMIVZEKMXKJD-UHFFFAOYSA-N 344.377 4.121 30 40 EIEB Cc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1N1CCCCC1 408913063 KIVDKHVNWJHPIO-UHFFFAOYSA-N 331.415 4.448 30 40 EIEB C=CC(C)(C)c1cc(/C=C\C(=O)c2ccc(O)cc2)c(OC)cc1O 3873122 KAZSKMJFUPEHHW-FLIBITNWSA-N 338.403 4.466 30 40 EIEB endogenous,in-man CC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2cccc(C)c2)NC(=O)N1 6046304 RCIPRDDPBNEERZ-QGZVFWFLSA-N 340.810 4.159 30 40 EIEB N#Cc1ccccc1OCc1nnc(-c2cc3c(s2)CCCC3)o1 6879129 WGSWXGDVGOABDB-UHFFFAOYSA-N 337.404 4.128 30 40 EIEB Cc1ccc(-c2ccc(C#N)s2)cc1NCc1nc(C2CC2)no1 58365302 XTBDAXSAHXHMGI-UHFFFAOYSA-N 336.420 4.468 30 40 EIEB CCN(CC)CC#C[C@]1(C)CC[C@H]2[C@H](O1)c1ccccc1OC2(C)C 100744990 DOIWRONTGHFXHW-CZTZKLFOSA-N 341.495 4.429 30 40 EIEB biogenic C=CCn1c(S[C@H](C)c2cnccn2)nnc1-c1ccccc1C 186299804 LPBOIJZVKLHDIN-CQSZACIVSA-N 337.452 4.083 30 40 EIEB C=CCc1cc(C(=O)Nc2cccc(Br)c2)ccc1OC 408702940 KRMUYEADWZXJQA-UHFFFAOYSA-N 346.224 4.439 30 40 EIEB CC(=O)c1sc(NC(=O)CSc2ccc(C)cc2)c(C#N)c1C 409117465 NSZZVIKUKSIHHH-UHFFFAOYSA-N 344.461 4.170 30 40 EIEB N#Cc1ccccc1OCC(=O)Nc1cccc(Oc2ccccc2)c1 3340659 NCTGGNHWBYMKAZ-UHFFFAOYSA-N 344.370 4.368 30 40 EIEB Clc1ccc(N/N=C/c2ccc(OCc3ccccc3)cc2)nn1 4964226 POCMNLFCUOOFBO-UDWIEESQSA-N 338.798 4.155 30 40 EIEB CC[C@H]1CCCCN1C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1 5407057 UMZKPOJDKZBVIH-FQEVSTJZSA-N 348.446 4.395 30 40 EIEB COc1ccc2cc(C(=O)/C=C/c3ccc(OC)c(O)c3)ccc2c1 6458035 SNRFNERUEXHOFA-YCRREMRBSA-N 334.371 4.459 30 40 EIEB COc1cc(/C=C/C(=O)c2ccc(C(C)C)cc2)cc(OC)c1O 7714238 HOXSRMNLQWRBBQ-BJMVGYQFSA-N 326.392 4.429 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C2/CCCC2=C2CCCC2)c([N+](=O)[O-])c1 31716989 YGWRVUUUCUHZGP-VKAVYKQESA-N 330.344 4.325 30 40 EIEB CCCOc1ccc(NC(=O)C2(OCCC)CCCCC2)c(C#N)c1 225851870 CBIBYCJTCYYDOO-UHFFFAOYSA-N 344.455 4.415 30 40 EIEB O=[N+]([O-])c1ccc(O)c(C=Nc2ccc(N3CCCCC3)cc2)c1 254296593 ZCECQSRPLJFOOF-UHFFFAOYSA-N 325.368 4.041 30 40 EIEB N#CC1(c2ccccc2)CCN(c2ccc(C(F)(F)F)nc2)CC1 1888910616 CMIWUVUJYBJFTG-UHFFFAOYSA-N 331.341 4.162 30 40 EIEB N#Cc1c(NC(=O)c2cc(F)ccc2F)sc2c1CCCCC2 2752142 YWIBEJHGEDLCAU-UHFFFAOYSA-N 332.375 4.419 30 40 EIEB COc1cccc(/C=C/C(=O)c2cc3cc(Cl)ccc3oc2=O)c1 3911134 AMLSIAZBFXUDEH-FNORWQNLSA-N 340.762 4.351 30 40 EIEB COc1cc(C#N)ccc1O[C@H](C)C(=O)Nc1cccc2ccccc12 5629782 FLGJKSGCZBMKCA-CQSZACIVSA-N 346.386 4.126 30 40 EIEB C=CCOc1ccc(/C=C/c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1 5901517 QBAUSUMBFXTIEL-JXMROGBWSA-N 338.432 4.337 30 40 EIEB CCOc1ccc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cc1 12923076 FFDUTWFSVAUYTQ-JLHYYAGUSA-N 335.403 4.108 30 40 EIEB C[C@H]1C[C@@H](C)CN(Cc2ccccc2CNCc2cccc(C#N)c2)C1 47778180 BPDPIAMBMDFSDW-KDURUIRLSA-N 347.506 4.326 30 40 EIEB C[C@@H](NC(=O)CSc1ccc(C#N)cc1Cl)c1ccccc1 84656551 JAUKRKSNLCFTDI-GFCCVEGCSA-N 330.840 4.181 30 40 EIEB CCCOc1cc(C)ccc1NCc1nnc(-c2cccc(C#N)c2)o1 89960274 XNXADZMOOFXBHJ-UHFFFAOYSA-N 348.406 4.318 30 40 EIEB COc1ccc(/C=N/CCc2ccc(OC)c(OC)c2)cc1Cl 100293230 QSSJNHWNGJCRAB-UDWIEESQSA-N 333.815 4.027 30 40 EIEB C=CCOc1ccc(NC(=S)NCCCc2cccc(C)c2)cc1 225393567 MPHMVOSLJHVVOI-UHFFFAOYSA-N 340.492 4.479 30 40 EIEB CCCC[C@](C)(OC)C(=O)Nc1ccc(O[C@@H](C)CC)cc1C#N 225800708 ACNVXHKVAQROLA-LIRRHRJNSA-N 332.444 4.269 30 40 EIEB CCCO[C@@](C)(CCC)C(=O)Nc1ccc(OC(C)C)cc1C#N 225842853 ZWFCDIQTXSKIBN-IBGZPJMESA-N 332.444 4.269 30 40 EIEB COc1cc(/C=N/c2ccc(C)c(C)c2)cc(Cl)c1OCC(=O)O 409216205 IRUPDVDHUXHQPP-AWQFTUOYSA-N 347.798 4.179 30 40 EIEB C=C(C)C[C@H](C)C(=O)NCCCCc1nc(-c2ccccn2)cs1 585125773 FHUDVAMDVLWMIQ-HNNXBMFYSA-N 343.496 4.246 30 40 EIEB COc1cc2c(cc1OC)/C(=N/c1cc(C)ccc1C)NC(C)(C)C2 371925 YLPYSCIBXXCOIY-UHFFFAOYSA-N 338.451 4.323 30 40 EIEB CCCCN1C(=S)SC(C)(C)[C@H]1/[N+]([O-])=C/c1ccc(C)cc1 4785724 UIVKREYYAJILTF-VUFYJBQKSA-N 336.526 4.163 30 40 EIEB C/C(C[C@@H]1CC(C)(C)OC1=O)=N/Nc1nc(-c2ccccc2)cs1 5149051 SQMFKXYGJMHGHJ-FAPYRAKZSA-N 343.452 4.330 30 40 EIEB O=C(/C=C/c1cc(Br)cs1)c1ccc([N+](=O)[O-])cc1 7058160 DBLQEWFUSFLJSB-AATRIKPKSA-N 338.182 4.315 30 40 EIEB N#Cc1ccc(OCc2nc3ccccc3n2-c2ccccc2)cc1 12603878 ZKKWLNZMLJYFSS-UHFFFAOYSA-N 325.371 4.476 30 40 EIEB CC1(C)Oc2ccccc2[C@@H]2O[C@](C)(C#CCN3CCCC3)CC[C@@H]21 12659568 JBOGVOUBSNYXLL-RCZSKKKRSA-N 339.479 4.183 30 40 EIEB C=CCN1C(=O)/C(=C/c2c(OC)ccc3ccccc23)SC1=S 13476536 KDTUMASDSJTZMQ-WJDWOHSUSA-N 341.457 4.236 30 40 EIEB CC(C)[C@@H](C)NC(=O)Nc1cccc(OCc2cccc(C#N)c2)c1 48319996 BKZZCORMDSBVMF-OAHLLOKOSA-N 337.423 4.303 30 40 EIEB Cc1oc(-c2cccs2)nc1C(=O)[C@@H](C#N)c1nc2ccccc2o1 54736002 JGVRHVSQELURGY-LLVKDONJSA-N 349.371 4.343 30 40 EIEB CC(C)(C#N)C(=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 55096415 CSRDTEKPEXJXBL-UHFFFAOYSA-N 347.871 4.205 30 40 EIEB COc1ccccc1C[C@H](C#N)C(=O)Nc1cccc(C(F)(F)F)c1 57523290 BXQIPNRHNFQLOW-CYBMUJFWSA-N 348.324 4.035 30 40 EIEB O=C(/C=C/c1nccn1CC(F)(F)F)c1ccc(C(F)(F)F)cc1 68274315 FOEBXCNBFODWKT-AATRIKPKSA-N 348.246 4.360 30 40 EIEB CC(C)(C)C[C@H](NC(=O)N1CCC(C#N)CC1)c1ccc(F)cc1 71857271 GXULTXWHPIAXNQ-KRWDZBQOSA-N 331.435 4.248 30 40 EIEB CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=[N+]=[N-] 72399395 MUTDVCKHIMUXFS-KSZLIROESA-N 343.512 4.471 30 40 EIEB in-vitro Cc1nc(C)c(C(=O)N2CCS/C2=N\c2cccc(Cl)c2C)o1 95963575 XCMYXLDOLYXMDY-MNDPQUGUSA-N 349.843 4.130 30 40 EIEB C=CCc1cc(/C=N/c2cccc(C(=O)O)c2C)cc(OCC)c1O 408857779 WOKHYJBQBOFRFO-CIAFOILYSA-N 339.391 4.277 30 40 EIEB C=CCN1C(=O)S/C(=C/c2cccn2-c2cccc(C)c2C)C1=O 409102585 BDXVMMUBGUKHPE-SFQUDFHCSA-N 338.432 4.316 30 40 EIEB C=CCOc1ccc(/C=C2\Sc3ccccc3NC2=O)cc1OC 409106158 MQLGXKJKXIWUHY-PDGQHHTCSA-N 339.416 4.345 30 40 EIEB N#Cc1c(C(F)(F)F)cc(Nc2cccc([N+](=O)[O-])c2)nc1Cl 163284 LKMALRPALWFGOP-UHFFFAOYSA-N 342.664 4.277 30 40 EIEB COC(=O)c1sc(NC(=O)c2ccc(C(C)C)cc2)c(C#N)c1C 570306 OLBNAMWUKWKNJK-UHFFFAOYSA-N 342.420 4.091 30 40 EIEB N#Cc1ccc(NC(=O)c2c3c(nc4ccccc24)CCCC3)cc1 2634627 QWHYDKOCMUAZES-UHFFFAOYSA-N 327.387 4.238 30 40 EIEB CC(=O)N1CCc2cc(/N=C/c3ccc(Br)cc3)ccc21 3153162 NMTJIUJPLXRUBK-YBFXNURJSA-N 343.224 4.109 30 40 EIEB COc1cc(OC)c(/C=N/NCc2ccccc2Cl)cc1Cl 8811652 DVOQIDHNLYROQS-KEBDBYFISA-N 339.222 4.134 30 40 EIEB N#Cc1ccc(OCCN2CC=C(c3c[nH]c4ccccc34)CC2)cc1 89866580 JGPKNUQEVJPZSV-UHFFFAOYSA-N 343.430 4.208 30 40 EIEB N#Cc1cc(N[C@@H]2CCO[C@]3(CCSC3)C2)ccc1C(F)(F)F 97379215 IDJXJQLNETULEQ-UKRRQHHQSA-N 342.386 4.044 30 40 EIEB COc1ccc(NC(=O)C2(c3ccc(F)cc3)CCCC2)c(C#N)c1 225683623 YUPOSZPJSVTNMC-UHFFFAOYSA-N 338.382 4.156 30 40 EIEB Cc1ccc(O)c(N/C=C/C(=O)c2cccc(Br)c2)c1 409059797 OMGDERQETWIDHN-BQYQJAHWSA-N 332.197 4.272 30 40 EIEB N#Cc1c2c(c(NCc3ccccc3)n3c1nc1ccccc13)CCC2 135268 HOMCCAGVIACGMF-UHFFFAOYSA-N 338.414 4.460 30 40 EIEB C=CCSc1nc2sc3c(c2c(=O)n1CC=C)C[C@H](C)CC3 2197358 SNHNRTKCALHBST-LLVKDONJSA-N 332.494 4.047 30 40 EIEB N#C[C@H](C(=O)c1ccco1)c1nc2ccc(C(F)(F)F)cc2s1 3246116 RKEPASQUAUDTDT-SECBINFHSA-N 336.294 4.398 30 40 EIEB C=CCSc1nnc(NC(=O)c2cccc(C(F)(F)F)c2)s1 14086696 UXBOFKCZNJHUAB-UHFFFAOYSA-N 345.371 4.087 30 40 EIEB Cc1noc(C)c1CC(=O)Nc1sc(-c2ccccc2)cc1C#N 77687521 GWVCDKBGJPKSBU-UHFFFAOYSA-N 337.404 4.073 30 40 EIEB CCCCCCCn1c(=N)n(C[C@H](O)c2ccco2)c2ccccc21 100573087 GANLGRNROBRFHX-SFHVURJKSA-N 341.455 4.219 30 40 EIEB O=C1C(=C\c2ccccc2)/C(=N/Cc2ccccc2)N=C2SC=CN12 102660946 UZEIGAUXUPRTML-STNDCBMESA-N 345.427 4.085 30 40 EIEB COc1ccc(/C=N\c2nc3c(s2)Cc2cc(OC)ccc2-3)cc1 409043774 ANOAFFJPWOJKIO-JAIQZWGSSA-N 336.416 4.482 30 40 EIEB C=C(C)Cn1c([C@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 7425135 VXCZERYSAKCYDV-KRWDZBQOSA-N 345.446 4.441 30 40 EIEB COc1cc(O)c2c(c1)/C=C/CCC/C(=N/O)CCC[C@H](C)OC2=O 12338922 MIBNXDXFYSSLFE-AIQUXSESSA-N 347.411 4.144 30 40 EIEB C=CCNc1nc(-c2c(C(=O)OCC)c(C)n(CC)c2C)cs1 14102666 YKMKNGHPMOLMLJ-UHFFFAOYSA-N 333.457 4.023 30 40 EIEB CC1(C)CC(=O)C2=C(C1)N[C@@H]1CCCC[C@H]1N=C2Nc1ccccc1 21123153 VQNKQNJSFVYCFG-HZPDHXFCSA-N 337.467 4.055 30 40 EIEB C#CCOc1cccc([C@@H]2CC(O)=Nc3c2ncn3-c2ccccc2)c1 31820726 AHPSMCQWWYYVFH-SFHVURJKSA-N 343.386 4.008 30 40 EIEB CCCn1c(Sc2ccc(C#N)cn2)nnc1-c1cccc(C)c1 32907704 OCUNSPKVFYTIIZ-UHFFFAOYSA-N 335.436 4.081 30 40 EIEB Cc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 113856405 HOYITHWLMYGFPE-LZYBPNLTSA-N 335.157 4.122 30 40 EIEB C=CCc1cc(C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)ccc1OC 223196782 LRSPKLPJWGMTEL-HNNXBMFYSA-N 335.447 4.403 30 40 EIEB S=c1[nH]ncn1/N=C/c1ccccc1OCc1ccccc1Cl 5731313 NMAIZEPAHQCDGS-DJKKODMXSA-N 344.827 4.055 30 40 EIEB N#CC1(NC(=O)CSc2c(Cl)cccc2Cl)CCCCC1 12568998 APPHJIBHBHSRJB-UHFFFAOYSA-N 343.279 4.428 30 40 EIEB CC(=O)COc1nc(-c2ccccc2)cc(-c2cccs2)c1C#N 12948525 KIHMPHDTLMIQSV-UHFFFAOYSA-N 334.400 4.317 30 40 EIEB COc1cccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)c1 17155006 CZLPUJWLOAOXQB-QHHAONBESA-N 338.432 4.237 30 40 EIEB CCc1ccc(Cc2nnc(SCc3ccc(C#N)cc3)o2)cc1 20197155 DYSANBNSLBUSDW-UHFFFAOYSA-N 335.432 4.387 30 40 EIEB C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(C(F)(F)F)cc1 24034424 XZYWXHWVIJDCDK-MRXNPFEDSA-N 332.325 4.458 30 40 EIEB N#Cc1cccc(-c2nnc(CNc3ccc(C(F)(F)F)cc3)o2)c1 89780875 MXDGEHHZTJEZLK-UHFFFAOYSA-N 344.296 4.239 30 40 EIEB Cc1cc(/C=N/c2cccc(O)c2)c(C)n1-c1cccc([N+](=O)[O-])c1 100116853 HGMNIXWADJDOPD-UDWIEESQSA-N 335.363 4.459 30 40 EIEB C=CCN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 224675048 GHEMZCQOZRXUEK-UHFFFAOYSA-N 342.247 4.375 30 40 EIEB C/C(=N/Nc1nc2ccccc2n1C)c1ccc(Br)cc1 408657021 MSUKGPDBBLYOHS-ODLFYWEKSA-N 343.228 4.172 30 40 EIEB CN(C)c1ccc(-n2cccc2/C=N\c2cccc([N+](=O)[O-])c2)cc1 408950485 FMFPRPLJVKYLDL-ZHZULCJRSA-N 334.379 4.202 30 40 EIEB N#Cc1ccccc1CN1C(=O)S/C(=C/C=C/c2ccccc2)C1=O 409150186 ATGMIQVCWZLSIG-PXYULHTISA-N 346.411 4.351 30 40 EIEB Cc1ccc(OCc2nc(C#N)c(NCc3ccc(F)cc3)o2)cc1 553068 AQJBCJIGTOWBKP-UHFFFAOYSA-N 337.354 4.185 30 40 EIEB C[C@H](C(=O)c1ccc(Br)cc1)[n+]1cccc2ccccc21 1955974 NTBSXRZREKXVAZ-CYBMUJFWSA-N 341.228 4.334 30 40 EIEB C#C[C@@]1(O)CC[C@H]2[C@H]3CCc4cc(OCC=C)ccc4[C@@H]3CC[C@@]21C 4897438 VTEYLLNBGMHPJU-XZCBWCRCSA-N 336.475 4.472 30 40 EIEB CC[C@H]1CCc2sc(-c3nnc(S[C@H](C)C#N)n3C)cc2C1 5776373 QDOIBKNWULSQLE-MNOVXSKESA-N 332.498 4.063 30 40 EIEB O=C(/C=C/c1cccc(Br)c1)c1ccc2c(c1)OCO2 6646389 LFGBPLVCYUWUNB-GQCTYLIASA-N 331.165 4.074 30 40 EIEB O=C1CCCC2=C1[C@H](c1cccs1)c1cc3c(cc1N2)OCO3 18196690 YRPXWCSLSQOXRR-KRWDZBQOSA-N 325.389 4.041 30 40 EIEB C[C@]12C/C(=C\O)C(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 95858006 ICMWWNHDUZJFDW-QVCNWBMNSA-N 332.484 4.401 30 40 EIEB CCCCCCCCCCNC(=O)C(=O)Nc1c(C)cccc1C 408707734 DBMAJDYQCVLXOA-UHFFFAOYSA-N 332.488 4.499 30 40 EIEB Clc1nc2sccn2c1/C=N/Nc1nc2ccccc2s1 5257543 OGSPAUAIBBQAAQ-VIZOYTHASA-N 333.829 4.105 30 40 EIEB Cc1cccc(-n2c(N)c(C#N)c3c(c2=S)CO[C@H](C(C)C)C3)c1 6719145 AUUBXSZMCOYJNE-KRWDZBQOSA-N 339.464 4.066 30 40 EIEB O=C(/C=C/c1ccccc1Br)c1ccc2c(c1)OCO2 6788450 QIOJRZNYRGOXID-FNORWQNLSA-N 331.165 4.074 30 40 EIEB Cc1cc(O)c2c(c1)O/C(=C\c1ccccc1Br)C2=O 11865198 HIXMATBMIGWVIO-ZSOIEALJSA-N 331.165 4.079 30 40 EIEB O=[N+]([O-])c1ccc(O)c(/C=N\c2ccc(N3CCCCC3)cc2)c1 16428170 ZCECQSRPLJFOOF-UYRXBGFRSA-N 325.368 4.041 30 40 EIEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1cccc2cccnc12 20012567 UAUGITJXXVSWFT-UHFFFAOYSA-N 342.358 4.051 30 40 EIEB O=[N+]([O-])c1cc2oc3c(c2c(/C=N/c2ccccn2)c1O)CCCC3 20828230 GQILUKOQIXISMJ-KEBDBYFISA-N 337.335 4.071 30 40 EIEB O=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)c1ccc([N+](=O)[O-])cc1 48331863 KIBMJYHIUWZWTK-LREOWRDNSA-N 341.750 4.463 30 40 EIEB Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2cccc(O)c2)S1 59224215 BWGBPTNDEJRIRY-NVNXTCNLSA-N 344.823 4.246 30 40 EIEB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)C[N+](C)(C)Cc1ccccc1)C2 101208411 OTIVBJHOCIYBBP-WFXMLNOXSA-N 330.492 4.021 30 40 EIEB CC[C@@H](CCO)/N=C(/O)C(C)(C)c1csc(-c2cccs2)n1 330032263 KFNXEYDTYSSGDU-NSHDSACASA-N 338.498 4.267 30 40 EIEB O=[N+]([O-])c1ccc(/C=C2\S/C(=N\c3ccc(F)cc3)N=C2O)cc1 1838495 WRTUBJZHGQTRHY-ZROIWOOFSA-N 343.339 4.466 30 40 EIEB C=CCOc1c(Br)cc(Br)c2cccnc12 2206873 NUVDUQIGFOTERD-UHFFFAOYSA-N 343.018 4.325 30 40 EIEB O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccc(Br)cc1 5771229 BODCINYEZOFNQO-JXMROGBWSA-N 332.153 4.253 30 40 EIEB Cc1c(C#N)c(NC(=O)c2ccc(F)cc2)n(Cc2ccccc2)c1C 5921670 IIRAFMLGGVGVOY-UHFFFAOYSA-N 347.393 4.416 30 40 EIEB C=CCN(CC=C)C(=S)Nc1cc2cccnc2c2ncccc12 6416764 LOBPYIWRHWGEMP-UHFFFAOYSA-N 334.448 4.154 30 40 EIEB Clc1ccccc1CN/N=C/c1ccc(Br)s1 8811742 SYMNINPDSIARPR-LZYBPNLTSA-N 329.650 4.288 30 40 EIEB N#Cc1ccccc1-c1ccc(C[n+]2ccc3c(c2)CCCC3)cc1 71797891 JDAJXWRSBQEHOV-UHFFFAOYSA-N 325.435 4.440 30 40 EIEB CCCCCCCCCCCCNCC(=O)N(CCC#N)CCC#N 100932699 DBGPMFWNUMIOHN-UHFFFAOYSA-N 348.535 4.153 30 40 EIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC[C@@H](C)C4)[C@H]3C[C@@H]12 105368868 YELLOXCLALIHRR-QCFKTBRPSA-N 331.500 4.033 30 40 EIEB biogenic N=C1S/C(=C\c2c(F)cccc2Cl)C(=O)[C@H]1c1nccs1 136525796 XEWUMKBSZUGSPI-RJQBZGFSSA-N 338.816 4.353 30 40 EIEB CCCCOc1ccc(NC(=O)C2(OC)CCC(C)CC2)c(C#N)c1 225811094 GCVXVWSUCZBONW-UHFFFAOYSA-N 344.455 4.271 30 40 EIEB CCCCC[C@@](C)(OCCC)C(=O)Nc1ccc(OC)cc1C#N 225848553 NMZBZHDQKKYGPR-LJQANCHMSA-N 332.444 4.271 30 40 EIEB CCCCCCCCCn1c2c(c3ccccc31)C[C@@H](C(=O)O)NC2 2048921 MIJLVHZXMFZVSO-SFHVURJKSA-N 342.483 4.491 30 40 EIEB biogenic,in-vitro C=CCSc1nc2sc3c(c2c(=O)n1CC=C)CC[C@H](C)C3 2292625 HUOANRFKJLNABX-NSHDSACASA-N 332.494 4.047 30 40 EIEB CC(C)(C)C(=O)C1=C(C(C)(C)C)O[C@@](C)(c2ccccc2)OC1=O 4114198 QSQGXJKMYBNWGN-HXUWFJFHSA-N 330.424 4.348 30 40 EIEB COc1ccc(C(=O)Oc2ccccc2/C=N/Nc2ccccc2)cc1 4402048 MKFGWJWHBKHTTE-PXLXIMEGSA-N 346.386 4.360 30 40 EIEB N/C(=N/C[C@H]1CCCO1)SC(c1ccccc1)c1ccccc1 7665452 KRCRMSTVTGHHGW-QGZVFWFLSA-N 326.465 4.003 30 40 EIEB OC1CCC(/N=C(/S)Nc2ccc(SC(F)F)cc2)CC1 13683941 RVYNSAZOLHANAH-UHFFFAOYSA-N 332.441 4.003 30 40 EIEB C[C@H]1CC(C)(C)N2C(=O)/C(=N\c3ccc4c(c3)OCO4)c3cccc1c32 13814774 OGJCKFDWRAVTEV-PLGGJAHISA-N 348.402 4.169 30 40 EIEB CC(C)n1cc(C(=O)/C=C/c2csc(Br)c2)cn1 58465294 MORDZNSDKCLEJE-ONEGZZNKSA-N 325.231 4.184 30 40 EIEB N#Cc1c(Cl)nsc1N[C@H]1CCSc2c(F)cccc21 70005241 IEBBDKXHIKGYED-JTQLQIEISA-N 325.821 4.456 30 40 EIEB Cc1csc([C@H](C#N)C(=O)C[C@@H](c2ccccc2)C(F)(F)F)n1 71799765 HIFKJAAKZDZYDR-OLZOCXBDSA-N 338.354 4.364 30 40 EIEB CCOc1c(OC)cc(C#N)cc1C(=O)Nc1cccc(Cl)c1C 408582726 POTALMAHVHYPQJ-UHFFFAOYSA-N 344.798 4.180 30 40 EIEB COc1ccc(/N=C\c2cc(Br)c(N3CCCC3)o2)cc1 408850819 RQPPLPXBBBMABA-WQRHYEAKSA-N 349.228 4.402 30 40 EIEB O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(Cl)cc1Cl)OCO2 273875 ZQFOBKNGFOZWGW-UBKPWBPPSA-N 339.134 4.381 30 40 EIEB CCC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccs1 4568401 IQSIXSYEDVLRGM-FOWTUZBSSA-N 334.357 4.181 30 40 EIEB COc1ccc(Cl)cc1C(=O)/C=C/c1cccc(OC)c1OC 7332589 IBMAKIZPGZWCLV-VQHVLOKHSA-N 332.783 4.262 30 40 EIEB CC[C@@](C)(/N=C/c1ccccc1)c1nnnn1-c1c(C)cccc1C 101747709 KQLPPPSGJPIUOT-DOAWATSRSA-N 333.439 4.023 30 40 EIEB C/C(=N\NS(=O)(=O)c1ccc(C(C)(C)C)cc1)[C@H]1C[C@H]2CC[C@H]1C2 105892929 QIEHSKBOHOBIFX-SESAQYMZSA-N 348.512 4.075 30 40 EIEB CCCO[C@@](C)(C(=O)Nc1ccc(O[C@@H](C)CC)cc1C#N)C1CC1 225858663 PNMZDMNBZJVBQS-VBKZILBWSA-N 344.455 4.269 30 40 EIEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(OCc2ccccc2)cc1 409067649 QKRSZONTWHHDQJ-FYJGNVAPSA-N 348.362 4.015 30 40 EIEB CC1(C)CCC[C@](C)(C#CCN2CCC[C@@H](c3cccnc3)C2)O1 100133 NUNVPUXDSPVZBU-TZIWHRDSSA-N 326.484 4.002 30 40 EIEB N#Cc1c(NC(=O)c2cccc(OC(F)F)c2)sc2c1CCCC2 2792618 WXZDRSWSZSBTIH-UHFFFAOYSA-N 348.374 4.352 30 40 EIEB C=CCSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 5231439 XSPFTULIHLIDMT-UHFFFAOYSA-N 328.824 4.317 30 40 EIEB N#Cc1cc2c(nc1Sc1ncccc1[N+](=O)[O-])CCCCCC2 13575694 XQNQTHLTNPTXJW-UHFFFAOYSA-N 340.408 4.067 30 40 EIEB CCn1cc(/C=C2\Oc3cc(OC)ccc3C2=O)c2cc(OC)ccc21 28182708 DQIPDRNISGKCON-UKWGHVSLSA-N 349.386 4.295 30 40 EIEB CCOc1cccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)c1 40139559 FVFLLSCKVIOVEB-MDZDMXLPSA-N 342.391 4.007 30 40 EIEB C=CCc1cc(/C=N/c2ccc(C(=O)O)cc2C)cc(OCC)c1O 59248197 CWCPBYFPUJITBO-CIAFOILYSA-N 339.391 4.277 30 40 EIEB CO[C@@](C)(C(=O)[C@@H](C#N)c1nc2ccccc2s1)c1ccccc1 69697509 DNKHGTCLNNKHFC-AUUYWEPGSA-N 336.416 4.034 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C(/c2ccccc2)[C@H]2C3C[C@H]4C2[C@@H]4C3)cc1 100943665 FVBFLXKXNFGGAS-AQGIGQTMSA-N 333.391 4.313 30 40 EIEB C[C@@]12CC[C@@H]3C[C@]1(C#N)N(C(=O)c1cccc4ccccc14)C[C@]32C 245241804 PJPACOVDFWGWEC-ZINXYGQCSA-N 330.431 4.384 30 40 EIEB O=C(O)COc1ccc(/C=N/c2ccc(F)c(Cl)c2)cc1Cl 408844718 LBKVCBKPBSZDDW-FBCYGCLPSA-N 342.153 4.347 30 40 EIEB CC[C@@H](C)n1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c2ccccc21 409097946 HUMCFDYUJMNHGT-AYPRBGQRSA-N 337.383 4.362 30 40 EIEB C/C=C/C(=O)OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 1083809785 IVYSOKXRQUSFAT-NSCUHMNNSA-N 332.162 4.169 30 40 EIEB N#CC1(C#N)[C@@H](C(=O)c2ccc(Br)cc2)C12CCCCC2 499512 UJFMAPCCRFXTHX-HNNXBMFYSA-N 343.224 4.246 30 40 EIEB COc1ccc(CSc2nc3ccccc3n2CCC#N)cc1F 6567123 RJIKFEYJTCALNQ-UHFFFAOYSA-N 341.411 4.390 30 40 EIEB CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc([N+](=O)[O-])c1O 6958993 PKAKHBUPFCEJCZ-GIJQJNRQSA-N 334.759 4.412 30 40 EIEB N#Cc1ccccc1Cn1cnc2cc(-c3ccccc3)sc2c1=O 14116145 JZRPVOKNDPYDOV-UHFFFAOYSA-N 343.411 4.045 30 40 EIEB COc1ccc(OC)c(C(=O)/C=C/Nc2c(C)cccc2Cl)c1 51318588 WKRRKCGROCABRU-MDZDMXLPSA-N 331.799 4.474 30 40 EIEB CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC 85603366 DMBAVJVECSKEPF-UHFFFAOYSA-N 344.492 4.155 30 40 EIEB CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CO)NC(C)=O 85894655 CRJGESKKUOMBCT-WOJBJXKFSA-N 343.552 4.326 30 40 EIEB Cc1ccc(C(=O)[C@@H](C#N)C(=O)CCc2c[nH]c3ccccc23)s1 102763704 DFKFVGFXTKFCOW-HNNXBMFYSA-N 336.416 4.062 30 40 EIEB C=C(C)CN(CC)C(=O)Nc1cccc(NC(=O)c2ccccc2)c1 105003477 JQMOMCDMUZCWRR-UHFFFAOYSA-N 337.423 4.369 30 40 EIEB CCCCCCCCCCNC(=O)C(=O)NC[C@H](C)c1ccccc1 408707498 NPQZQPAIMOQTTI-SFHVURJKSA-N 346.515 4.163 30 40 EIEB O=C(COc1ccc(/C=N\c2ccccc2)cc1)NCc1ccccc1 408817112 ZRPMMIWSVQTFSV-HAHDFKILSA-N 344.414 4.132 30 40 EIEB Cc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1 409108945 ZQUZQYVYAIYGPW-LZYBPNLTSA-N 335.157 4.122 30 40 EIEB O=C(c1cc(F)cc(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F 575357987 WLZQFCOTIGJYMU-UHFFFAOYSA-N 326.570 4.495 30 40 EIEB C=CCn1c(C)cc(C(=O)CSc2ccc(NC(C)=O)cc2)c1C 3307606 QQXQDPNDCHIKLB-UHFFFAOYSA-N 342.464 4.224 30 40 EIEB Cc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O 5148449 XVFNWAXANOSAJQ-ODLFYWEKSA-N 346.338 4.423 30 40 EIEB N#CCCCSc1nnc(Cc2ccccc2)n1-c1ccccc1 8707812 HVGNLTFQJRQDBW-UHFFFAOYSA-N 334.448 4.254 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(C)cc2)C[C@H]1c1cccs1 9576726 FJOOJQWJVYTDCX-LPHOPBHVSA-N 340.444 4.376 30 40 EIEB C[C@H](Oc1ccc(Cl)cc1)/C(O)=N/c1nc(-c2ccccc2)n[nH]1 25157944 LQIMJLRYHPNVSC-NSHDSACASA-N 342.786 4.181 30 40 EIEB O/C(CN1CCCCC1)=N\c1nc(-c2ccc(F)c(F)c2)cs1 49611703 OFRYUDPPDRCHBQ-UHFFFAOYSA-N 337.395 4.162 30 40 EIEB Cc1csc([C@H](C#N)C(=O)Cc2c[nH]c3cc(Cl)ccc23)n1 70031145 YYBHQCLJHLNTRP-CYBMUJFWSA-N 329.812 4.005 30 40 EIEB C#C[C@]1(O)C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC)CC[C@]4(C)[C@H]3CC[C@]2(C)C1 118927782 JAHJVTROKQOOPI-VFFDHWOVSA-N 330.512 4.408 30 40 EIEB C=CCSc1ccccc1C(=O)NCCOc1ccc(C)cc1 219812034 BJDWDOQDTNRIEK-UHFFFAOYSA-N 327.449 4.082 30 40 EIEB C=CCSc1ccccc1C(=O)NCCOc1cc(C)ccc1C 224031326 GLFZBOSCVBHNDW-UHFFFAOYSA-N 341.476 4.390 30 40 EIEB Cc1cc(C(O)=Nc2csc(-c3ccncc3)n2)cc([N+](=O)[O-])c1 330032395 MMMRCYRHYJUCKK-UHFFFAOYSA-N 340.364 4.058 30 40 EIEB Cc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(C)[nH]1 409295579 FGGDTLCBLWZRMU-UHFFFAOYSA-N 348.450 4.271 30 40 EIEB CCc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1 3148610 VLJCBNQRLKSGQB-UHFFFAOYSA-N 349.221 4.359 30 40 EIEB Fc1ccc(/C=N/Nc2cc(Cl)nc(-c3ccccc3)n2)cc1 4713162 ITBZCVKVDQNKJV-RGVLZGJSSA-N 326.762 4.382 30 40 EIEB C=C1CC[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O 14486553 FHQSDRHZGCMBKG-LNKGRISISA-N 332.440 4.113 30 40 EIEB biogenic,in-vitro FC1(F)C(F)(F)C(F)(F)[C@@](F)(Cl)[C@](F)(Cl)C1(F)F 82204982 IESCLXSTSQIECY-JCYAYHJZSA-N 332.952 4.350 30 40 EIEB C[C@@H]1CCc2c(c(C#N)c(=O)n(Cc3ccco3)c2-c2ccccc2)C1 95117586 WCBZULOCZWAQPP-OAHLLOKOSA-N 344.414 4.153 30 40 EIEB CCc1nc(C#N)c(NC[C@@H](c2ccc(C(C)(C)C)cc2)N(C)C)o1 96346212 STFHYYGNCMAJCM-KRWDZBQOSA-N 340.471 4.121 30 40 EIEB N#Cc1ccccc1CSc1nnc(C2CC2)n1-c1ccccc1 4186388 DMDRNFFNJJSTSE-UHFFFAOYSA-N 332.432 4.309 30 40 EIEB COc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2N)c(OC)c1 18222836 POUKDSXAFBKEIT-PKNBQFBNSA-N 348.402 4.039 30 40 EIEB N#C[C@@H](NC(=O)c1ccc(Oc2ccccc2)cc1)c1ccccc1 32735998 NGNTXUCYOZDEGH-HXUWFJFHSA-N 328.371 4.474 30 40 EIEB C[C@H](/C(O)=N/C1CCCC1)N(C)Cc1ccc(C(F)(F)F)cc1 82094253 TYIBTRVUYRMDPT-GFCCVEGCSA-N 328.378 4.425 30 40 EIEB C#CCOC(=O)/C=C/c1ccc(OCc2ccccc2Cl)cc1 216886837 DCUKSMGSLMQBHJ-FMIVXFBMSA-N 326.779 4.109 30 40 EIEB Cc1ccc(NC(=NO)C(=NO)Nc2ccc(C)cc2C)c(C)c1 408720751 YKSXMYTUPJMXPW-UHFFFAOYSA-N 326.400 4.020 30 40 EIEB C=CCOc1c(Cl)cc(/C=C2\C(=O)Nc3ccccc32)cc1OC 409122060 XADUQEUJNBIWJZ-ZROIWOOFSA-N 341.794 4.406 30 40 EIEB Cc1cccc(/N=C/c2ccc3c(c2N)C(=O)c2ccccc2C3=O)c1 4575694 HOENJNMKMGBQAC-WYMPLXKRSA-N 340.382 4.103 30 40 EIEB N#Cc1cccc(NC(=O)COc2ccc3c(c2)[nH]c2ccccc23)c1 5498135 VQHLDSWPIACEPK-UHFFFAOYSA-N 341.370 4.210 30 40 EIEB C=CCOc1ccc(NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2)cc1 8496874 VQCWNIKANNISTL-MRXNPFEDSA-N 325.408 4.274 30 40 EIEB COc1c(C(=O)/C=C\c2ccc(N(C)C)cc2)c(O)cc2occc12 13409823 SEDZRELYWQNTEK-TWGQIWQCSA-N 337.375 4.109 30 40 EIEB C=CCOc1ccc(C(F)(F)F)cc1C(=O)[C@H](C#N)c1ccccn1 76018969 RZDTZODMRKRVPC-CQSZACIVSA-N 346.308 4.155 30 40 EIEB CCCCCCCC(=O)Nc1ccc(NS(C)(=O)=O)c(Cl)c1 102815902 QMJJPCYZHMTGCU-UHFFFAOYSA-N 346.880 4.011 30 40 EIEB CCCO[C@]1(C(=O)Nc2ccc(OCC)c(C#N)c2)CCC[C@@H](C)C1 225854482 OQLRQXAMYZXLAE-FOIQADDNSA-N 344.455 4.271 30 40 EIEB N#Cc1cc2c(nc1SCCCC1(C#N)CCOCC1)CCCC2 252499115 RVSMSIXUVQLPPG-UHFFFAOYSA-N 341.480 4.025 30 40 EIEB C[C@]12C/C(=C\O)C(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O 253529913 ICMWWNHDUZJFDW-CAJNPCBGSA-N 332.484 4.401 30 40 EIEB C=CCN1C(=O)S/C(=C/c2ccc(O[C@H](C)CC)c(OC)c2)C1=O 409075747 XMZPTYXMXDORMD-PILJQMSFSA-N 347.436 4.095 30 40 EIEB COC(=O)c1cccc(/N=C/c2ccc(N3CCCC3)c(F)c2)c1C 409098597 OJQBGABNFTVFKU-LPYMAVHISA-N 340.398 4.272 30 40 EIEB C=C(C)CSc1nc(N)c2c3c(sc2n1)CO[C@H](C(C)C)C3 477683 HFRIZPDOPNFMQZ-NSHDSACASA-N 335.498 4.039 30 40 EIEB N#Cc1cccc(C(=O)Oc2ccc(Cl)cc2Br)c1 7000206 ZYAZRIWXMWQAFG-UHFFFAOYSA-N 336.572 4.193 30 40 EIEB CCn1c(SCc2ccccc2C#N)nnc1-c1cccc(C)c1 20168369 SCJQJGHZDXFQNA-UHFFFAOYSA-N 334.448 4.437 30 40 EIEB C[C@H](SCc1ccccc1)C(=O)[C@@H](C#N)c1nc2ccccc2[nH]1 48813307 ONLVPBRHFIBPAL-DZGCQCFKSA-N 335.432 4.061 30 40 EIEB C/C(=C/C(=O)/C=C(\CC1=CCCCC1)N1CCCC1)N1CCCC1 104225029 YQHYGQHYGKKGSK-DQXQHDKUSA-N 328.500 4.425 30 40 EIEB C[C@]12C[C@H]3O[C@@H]3C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1 118917935 XDGWFGIXONLAIR-MUIRKLTRSA-N 332.484 4.150 30 40 EIEB CCCCOc1ccc(NC(=O)C2(OC)CCCCC2)c(C#N)c1 225805645 KLFAMMABLAXXMB-UHFFFAOYSA-N 330.428 4.025 30 40 EIEB CCOC1(C(=O)Nc2ccc(O[C@@H](C)CC)cc2C#N)CCCCC1 225830100 DOFZDMDSFDJMJX-HNNXBMFYSA-N 344.455 4.413 30 40 EIEB CCOC(=O)c1ccc(N/C=C/C(=O)c2ccc(OCC)cc2)cc1 6246858 XRSDLMHIGBEXII-BUHFOSPRSA-N 339.391 4.071 30 40 EIEB CCc1ccc([C@@H](NC(=O)COc2ccc(C#N)cc2)C(C)C)cc1 6789913 BRYVRAINSRXBAM-NRFANRHFSA-N 336.435 4.013 30 40 EIEB CC/C(C)=N/Nc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1 16577073 QRAXXHXEBBKGIT-RGVLZGJSSA-N 340.452 4.262 30 40 EIEB CCOc1ccccc1/C=C1/S/C(=N/c2ccccc2)N(C)C1=O 17155000 BVFFZLFHPGHFSM-SXXHPKIYSA-N 338.432 4.319 30 40 EIEB COc1ccc2cc([C@@H](C)C(=O)Nc3cccc(C#N)c3)ccc2c1 32716590 ZOMQNXGBDSQEBB-CQSZACIVSA-N 330.387 4.462 30 40 EIEB C=CCOc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=N\O)C[C@@H]12 33940849 YEDFYMKASYROKP-RFTMMJRPSA-N 339.435 4.117 30 40 EIEB Cc1csc([C@H](C#N)C(=O)c2ccc3[nH]c4c(c3c2)CCCC4)n1 41521599 XPAORYDRGBSVIJ-OAHLLOKOSA-N 335.432 4.302 30 40 EIEB N#Cc1csc(C(=O)N(CC(F)F)c2cccc(Cl)c2)c1 84807576 AZCDANDSYBBTJP-UHFFFAOYSA-N 326.755 4.185 30 40 EIEB C[C@@H]1CN(C(=O)Nc2ccccc2)/C(=N/Cc2ccccc2)S1 102707865 DOJPZIRLFVWAKI-ORIGZDJFSA-N 325.437 4.212 30 40 EIEB C#CCOC(=O)c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1 216777233 RFEAVRATUVAYNU-UHFFFAOYSA-N 349.169 4.003 30 40 EIEB C=C(C)COc1cccc(C(=O)Nc2ccccc2C(=O)OCC)c1 219776603 LAMPCMGCUOHNHE-UHFFFAOYSA-N 339.391 4.071 30 40 EIEB C=CCN(c1c(C)cccc1C)S(=O)(=O)c1ccc(Cl)cc1 224701238 PRVAGRTYTWQJAX-UHFFFAOYSA-N 335.856 4.338 30 40 EIEB C[C@@H]1C(=O)C=C[C@@H]2[C@@H]1CC[C@@]1(C)[C@H]2CC[C@H]1OC(=O)c1ccccc1 227195573 BGCIOIYBKMOBLE-JGMUTOMMSA-N 338.447 4.430 30 40 EIEB C[C@H]1CCc2c(sc(/N=C/c3cccc([N+](=O)[O-])c3)c2C#N)C1 295611 DSJFAMFVHSOGBH-VSMYLPJWSA-N 325.393 4.403 30 40 EIEB C#C[C@@]1(O)CC[C@H]2[C@H]3CCC4=Cc5oncc5C[C@@]4(C)[C@H]3CC[C@@]21C 3830630 POZRVZJJTULAOH-CNUSESQVSA-N 337.463 4.221 30 40 EIEB N#Cc1ccccc1CSc1nc2ccc([N+](=O)[O-])cc2s1 5220215 FHCNAXKHFMZZEF-UHFFFAOYSA-N 327.390 4.368 30 40 EIEB COC1=C(C)[C@H]2C[C@H](OC)O[C@@H]3C[C@H]4CCCC[C@]4(C)[C@H](C1=O)[C@@]23C 5464444 RDPDNOPHAUEXBD-JKMCDVCNSA-N 348.483 4.090 30 40 EIEB C/C(=N/Nc1nc2ccccc2s1)C1=C(O)c2ccccc2C1=O 100321129 CBSVDAJRYPIVAI-JMIUGGIZSA-N 335.388 4.250 30 40 EIEB CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](F)C[C@@H]4[C@@H]3CC[C@]12C 263603242 NHCFUXQTQUPQMT-QYSKAWQBSA-N 334.431 4.008 30 40 EIEB Cc1ccc(OC/C(=N\N(C)C)c2ccc(Br)cc2)cc1 408734244 MBTWHHSPNZCZIB-HTXNQAPBSA-N 347.256 4.102 30 40 EIEB FC(F)Oc1cccc(/C=N/N=C/c2cccc(OC(F)F)c2)c1 3169672 UDWREAOOQVAMQN-VGENTYGXSA-N 340.276 4.342 30 40 EIEB Fc1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc1 3197418 GYAYVBOSDRKUST-DJKKODMXSA-N 346.818 4.137 30 40 EIEB C/C(=N\N(C)c1cc(C)nc(-c2ccccc2O)n1)c1ccccc1 4697421 BVQNQXUTGWFFRF-HZHRSRAPSA-N 332.407 4.018 30 40 EIEB S=C(NN=C1CCC(c2ccccc2)CC1)NC1CCCCC1 4964423 MRDGQWODMURPJN-UHFFFAOYSA-N 329.513 4.497 30 40 EIEB C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1CCC1=CCOC1=O 14486551 FHQSDRHZGCMBKG-ACZWYYKOSA-N 332.440 4.113 30 40 EIEB biogenic,in-vitro COc1ccc(-c2csc([C@H](C#N)C(=O)[C@H]3CC=CCC3)n2)cc1 58305086 VYQDGBQCUAQOJP-GOEBONIOSA-N 338.432 4.351 30 40 EIEB Cc1ccccc1C1(C(=O)Nc2nc(C)c(SCC#N)s2)CC1 69529928 KZOAOSRMJUKBGG-UHFFFAOYSA-N 343.477 4.046 30 40 EIEB C=CCN1C(=O)N/C(=C/c2c3ccccc3cc3ccccc23)C1=O 409127068 GPPPUFZWPCFLCI-CPNJWEJPSA-N 328.371 4.072 30 40 EIEB COc1cc(/C=N/c2cccc(C)c2C)cc(Cl)c1OCC(=O)O 409213870 UFAWADGJMMEELR-AWQFTUOYSA-N 347.798 4.179 30 40 EIEB N#Cc1cc(-c2ccc(Cl)cc2)cn(Cc2ccc(F)cc2)c1=O 1391871 QFLJDYNFIKBWGD-UHFFFAOYSA-N 338.769 4.228 30 40 EIEB N#Cc1ccc(COc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1 2651520 AACOYFIZWBPMNT-UHFFFAOYSA-N 345.276 4.262 30 40 EIEB Cc1ccc(C[C@H](C#N)Sc2nnc(Cc3ccccc3)o2)cc1 6880040 RUKLTSSWFBXHOM-QGZVFWFLSA-N 335.432 4.196 30 40 EIEB C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(C)c(C)c2)n1 8916142 RFNHFNZFYNMDTG-UHFFFAOYSA-N 333.844 4.277 30 40 EIEB CCO[C@]1(C(C)C)CC[C@H](C)/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O 38261772 JNYYOYSESKNAOV-ZWTZFDSSSA-N 331.412 4.409 30 40 EIEB CC(=O)Nc1cccc(NC(=S)NN=C2CCCCCCC2)c1 45690852 WMWBKYIZVUXGPG-UHFFFAOYSA-N 332.473 4.032 30 40 EIEB Cc1cccc([N+](C)(C)CC(=O)O[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c1 100735583 BSILEBYFERYZSV-HGHGUNKESA-N 330.492 4.320 30 40 EIEB C=CCOc1ccc(C(=O)NCCOc2cccc3ccccc23)cc1 223558350 RPQBODYLRYHVEO-UHFFFAOYSA-N 347.414 4.213 30 40 EIEB CCCCSc1nc(N)c(C#N)c(Cc2ccccc2Cl)n1 223665855 AWDPMOLWJOFYCH-UHFFFAOYSA-N 332.860 4.067 30 40 EIEB CO[C@@]1(C(=O)Nc2ccc(OCC(C)C)c(C#N)c2)CCC[C@H](C)C1 225808912 SNBBISVJODJDBK-YWZLYKJASA-N 344.455 4.127 30 40 EIEB Cc1c(/C=N/OCc2ccccc2C#N)ccc(N2CCCC2)c1C 408596365 RTHHJHRVXHWICY-OEAKJJBVSA-N 333.435 4.326 30 40 EIEB CC(C)(CNC(=O)N[C@@H]1CC[C@H](C#N)C1)c1ccc2ccccc2c1 599086734 REEGHSWNQHBHNH-HNAYVOBHSA-N 335.451 4.109 30 40 EIEB CNc1ccc(NC(=O)N2CCC[C@H]2[C@@H](C#N)c2ccccc2)cc1 599610824 VAHFFDIOPFFQHW-OALUTQOASA-N 334.423 4.032 30 40 EIEB COc1ccc(C(F)(F)F)cc1NC(=O)O/N=C(\Cl)C(C)C 8445348 ZYQLQBDROPYYOL-ODLFYWEKSA-N 338.713 4.471 30 40 EIEB CCc1nc(C#N)c(N/N=C/c2ccc(OCc3ccccc3)cc2)o1 15226417 DGESSJUJNFFSNS-LPYMAVHISA-N 346.390 4.134 30 40 EIEB Cc1ccsc1[C@@H]1C2=C(CCCC2=O)Nc2cc3c(cc21)OCO3 18196704 RHDJLELLUWWBKB-KRWDZBQOSA-N 339.416 4.350 30 40 EIEB Cc1noc2c1[C@@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2 72332301 ORWXYMMVUVPUND-MRXNPFEDSA-N 326.371 4.323 30 40 EIEB C#CCn1/c(=N/C(=O)c2cccc3ccccc23)sc2ccccc21 100875203 BYKSXJWGZJLEJZ-DQRAZIAOSA-N 342.423 4.230 30 40 EIEB C#CCOC(=O)c1cc(Cl)c2[nH]c(-c3cccc(Cl)c3)nc2c1 216922036 XFPQSPHVYBIMEF-UHFFFAOYSA-N 345.185 4.327 30 40 EIEB COc1cccc(Oc2c(N)cc(C#N)n2Cc2ccccc2C)c1 225883989 UAIWEDXEUHEIIL-UHFFFAOYSA-N 333.391 4.100 30 40 EIEB CCOc1ccc2cc(C#N)c(SCC(=O)c3ccccc3)nc2c1 891589 PKKYHIKCWSFFFZ-UHFFFAOYSA-N 348.427 4.480 30 40 EIEB N#Cc1ccc(COc2ccc3c4c(c(=O)oc3c2)CCCC4)cc1 3231378 AHPMGBASZWNSDJ-UHFFFAOYSA-N 331.371 4.122 30 40 EIEB COc1ccc2c(C/C(O)=N/c3nc(-c4ccccc4)n[nH]3)coc2c1 12823970 KPTBWKMYBCKBEP-UHFFFAOYSA-N 348.362 4.057 30 40 EIEB O=C(/C=C/c1ccccc1C(F)(F)F)c1ccc2c(c1)OCCO2 13140774 ABHCXZTZBUSGRN-FNORWQNLSA-N 334.293 4.373 30 40 EIEB C=C1C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]2(C)[C@]1(O)C(C)=O 34114427 CAHSRYQWSFJFGS-LJUYRKFLSA-N 342.479 4.005 30 40 EIEB COc1ccc(C=C2C(=O)c3cccc4cccc(c34)C2=O)cc1OC 59497618 WOELIFNEEJSFGA-UHFFFAOYSA-N 344.366 4.320 30 40 EIEB C#CCOC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1 216886620 ANQVEZGLMALYHY-KPKJPENVSA-N 326.779 4.109 30 40 EIEB C=CCSc1ccccc1C(=O)NCCCN(C)c1ccccc1 219820308 MHSTVMVPTOOTRM-UHFFFAOYSA-N 340.492 4.221 30 40 EIEB N#Cc1ccc(-c2ccc(/C=N/OCc3ccccc3C#N)o2)cc1 408596374 RVQKHGNVEKAHFE-YDZHTSKRSA-N 327.343 4.241 30 40 EIEB COC(=O)c1ccc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1 409073458 ZARQCRKIXSJGDR-GIJQJNRQSA-N 332.743 4.094 30 40 EIEB C[C@@H]1c2ccc(F)cc2CCN1c1ccc(C(F)(F)F)c(C#N)n1 619697384 JPJFCSPKCQSWCA-SNVBAGLBSA-N 335.304 4.235 30 40 EIEB CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+](C)(C)Cc1ccccc1)C2 5499928 OTIVBJHOCIYBBP-BBTUJRGHSA-N 330.492 4.021 30 40 EIEB Cc1ccccc1[C@H]1C2=C(CCCC2=O)NC2=C1C(=O)c1ccccc12 5818617 MBSWANGULPNYBG-IBGZPJMESA-N 341.410 4.297 30 40 EIEB COc1ccc(Cl)cc1CO/N=C(\C)c1ccc(NC(C)=O)cc1 14398277 KYODKKFEFIMAQB-CIAFOILYSA-N 346.814 4.248 30 40 EIEB N#CCc1ccc(NC(=O)CCC(=O)c2ccc(Cl)cc2)cc1 15028925 XFEXGRUKIDEKHC-UHFFFAOYSA-N 326.783 4.008 30 40 EIEB C=CCN(C(=O)c1cnc(C)s1)c1nc(-c2ccccc2)cs1 58331423 BUUGCCSFNHZGEE-UHFFFAOYSA-N 341.461 4.408 30 40 EIEB CCCCCCCCCCCCNC(=O)C(=O)NCc1ccccc1 98002654 DRLBKKINGZGDIR-UHFFFAOYSA-N 346.515 4.340 30 40 EIEB biogenic CSc1ccc([C@@H]2C3=C(O)CCCC3=Nc3c(C#N)cnn32)cc1 102838777 IOAYHJWABZCPLY-QGZVFWFLSA-N 336.420 4.148 30 40 EIEB Cc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)s1 409157477 VUKJNALIQMHRMB-OVCLIPMQSA-N 340.429 4.165 30 40 EIEB O=[N+]([O-])c1ccccc1/C=N/N=C(c1ccccc1)c1ccccc1 3261219 PONBXEMWPCIEML-RCCKNPSSSA-N 329.359 4.466 30 40 EIEB N#Cc1c(Cl)nc(N/N=C/c2ccc(F)cc2)c(Cl)c1Cl 4458827 HXMBVJGONRTDPR-KPSZGOFPSA-N 343.576 4.499 30 40 EIEB C=C(Cl)CSc1nc(-c2ccccc2Br)n[nH]1 7252410 RLHIFJTTXZTONS-UHFFFAOYSA-N 330.638 4.079 30 40 EIEB N#Cc1c(Cl)nsc1N[C@@H]1CCSc2c(F)cccc21 70005245 IEBBDKXHIKGYED-SNVBAGLBSA-N 325.821 4.456 30 40 EIEB CCOC(=O)c1ccc(C#N)c(S[C@@H]2CCCc3ccccc32)n1 84798521 IKHZZJZIRKQFID-QGZVFWFLSA-N 338.432 4.300 30 40 EIEB N#Cc1cc(N[C@@H]2CCO[C@@]3(CCSC3)C2)ccc1C(F)(F)F 97379217 IDJXJQLNETULEQ-HIFRSBDPSA-N 342.386 4.044 30 40 EIEB Cc1cccc([C@H]2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)c1 103734914 QOPZQWAVRPVEJS-IBGZPJMESA-N 341.410 4.297 30 40 EIEB C=CCN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccs1 225138838 QHNHSVGZOQWICN-UHFFFAOYSA-N 348.276 4.436 30 40 EIEB Oc1ccc(-n2cccc2/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 409066613 NPEFEKUPHNJAAP-SSDVNMTOSA-N 346.312 4.043 30 40 EIEB C=CCNC(=O)C[C@@H](C)CC(=O)N(c1ccccc1)c1ccccc1 4680945 HNRAVAVNIWAMFK-QGZVFWFLSA-N 336.435 4.070 30 40 EIEB N#CCc1ccc(NC(=O)COc2cc(Cl)ccc2Cl)cc1 7825011 VXFOTOGSOGRNLN-UHFFFAOYSA-N 335.190 4.077 30 40 EIEB CC(=O)c1cc(C#N)c(SCCCOc2ccc(F)cc2)nc1C 12801689 SKFTZBWMLOMLNN-UHFFFAOYSA-N 344.411 4.165 30 40 EIEB CC1=CC(=O)C(C(C)C)=C/C1=N\C(=O)c1ccc(Br)cc1 16779814 NEIUUNSHDHANOU-XDJHFCHBSA-N 346.224 4.142 30 40 EIEB COc1ccc(C/C(=N/Nc2ccccn2)c2ccc(OC)cc2)cc1 33746848 MQJCHDCOEYTREW-ATJXCDBQSA-N 347.418 4.158 30 40 EIEB C#CC[C@H](Nc1cc(CC)nc(-c2ccccn2)n1)c1ccccc1 95441111 HAOPIFMYNBBHMX-SFHVURJKSA-N 328.419 4.278 30 40 EIEB CC(C)Cc1nc(SCc2ccccc2Cl)nc(N)c1C#N 225893352 CGCFHWRDVOAABT-UHFFFAOYSA-N 332.860 4.075 30 40 EIEB CCOc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OC 408594637 IXHLRYINTDCXPH-SRZZPIQSSA-N 344.798 4.170 30 40 EIEB CCCCCCCCCCNC(=O)C(=O)N[C@H](C)c1ccccc1 408707022 IBTTWHZRWUFNAW-QGZVFWFLSA-N 332.488 4.121 30 40 EIEB CC(=O)[C@@H](C)Sc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N 141945 CJVDCDURYMZPHL-SECBINFHSA-N 340.326 4.302 30 40 EIEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Oc1ccc(-c2ccccc2)cc1 3443645 PALNXGRGHUVMGX-HRAATJIYSA-N 336.435 4.175 30 40 EIEB Cc1cc(C)nc(N/N=C(/CCc2ccccc2)c2ccccc2O)n1 7890961 TVKOXBCIGDSWDG-CLCOLTQESA-N 346.434 4.248 30 40 EIEB COc1ccccc1-c1nnc(SCc2ccc(C#N)cc2F)o1 11388573 LQLZBXHNFYSONV-UHFFFAOYSA-N 341.367 4.048 30 40 EIEB O=C1N/C(=N/c2ccccc2Cl)S/C1=C\c1cccc(F)c1 16672858 PVWARCLOECMVLC-ZROIWOOFSA-N 332.787 4.371 30 40 EIEB C=CCn1c(SCc2cc(C)ccc2C)nnc1-c1cccnc1 16755574 WHYAJOGXXFMLBE-UHFFFAOYSA-N 336.464 4.435 30 40 EIEB COc1ccc(OC)c(C(=O)/C=C/Nc2cccc(Cl)c2F)c1 51318566 SBYRBZNESMDTRT-CMDGGOBGSA-N 335.762 4.305 30 40 EIEB C=CCOc1c(Br)ccc2oc(C(=O)OCC)c(C)c12 85395630 DMXLYXIGJZWNEW-UHFFFAOYSA-N 339.185 4.245 30 40 EIEB CCSC1=N/C(=C/C=C2/Oc3ccccc3N2CC)C(=O)S1 102013392 MNYFVQMYUGLTJW-LRGIMLIUSA-N 332.450 4.013 30 40 EIEB Cc1cc(/C=N\O)cc(C)c1OC(=O)c1cccc(Br)c1 256050788 GNNUCWMBPLECQI-NVMNQCDNSA-N 348.196 4.093 30 40 EIEB CN(C(=O)C1(C#N)CCCCC1)c1nc2ccc(Cl)cc2s1 408437565 XGRHSLYKNQETED-UHFFFAOYSA-N 333.844 4.387 30 40 EIEB CC1=NOC(=O)/C1=C/c1cc(Cl)ccc1OCc1ccccc1 408937109 HYYVJRCEIOSHRQ-MHWRWJLKSA-N 327.767 4.235 30 40 EIEB Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N/N=C/c1ccc[nH]1 408975929 NSPKULYQVPKWCG-IPBDZQFASA-N 325.187 4.036 30 40 EIEB N#Cc1ccc(-c2csc(NC(=O)c3c(F)cccc3F)n2)cc1 180433 WYTYYPOKSSAPIG-UHFFFAOYSA-N 341.342 4.212 30 40 EIEB O=C(Nc1ccc(Cl)cc1)[C@@H]1CC/C(=C/c2ccccc2)C1=O 3183577 DGUYYOACHIMKTR-BHEFUSTPSA-N 325.795 4.341 30 40 EIEB Cc1cccc(-n2c(Cc3ccccc3)nnc2S[C@@H](C)C#N)c1 4491123 AQAJSLFTDRBHNH-HNNXBMFYSA-N 334.448 4.171 30 40 EIEB C=CCNc1oc(-c2ccc(COc3cccc(C)c3)o2)nc1C#N 12419015 PYUZDDJQQHRPHX-UHFFFAOYSA-N 335.363 4.292 30 40 EIEB N#Cc1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1 24830738 DIMBNWYYTKICJC-UHFFFAOYSA-N 345.280 4.206 30 40 EIEB CCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OC)c(C#N)c1 225823596 PYOQCCFTAGRVNY-UHFFFAOYSA-N 346.471 4.373 30 40 EIEB COc1cc(/C=C2/C(=O)c3ccccc3OC2(C)C)ccc1OCC#N 584907838 LKUDGVGNCLNYRZ-VBKFSLOCSA-N 349.386 4.035 30 40 EIEB Cc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1-c1ccccc1 5710335 GEXCDKONNGKERG-UHFFFAOYSA-N 330.387 4.228 30 40 EIEB Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2O)cc1 5738563 UETHIFLWBSWERZ-UHFFFAOYSA-N 327.387 4.272 30 40 EIEB Cc1cc(O)cc2c1C(=O)/C(=C/c1ccccc1Br)O2 6662416 CRUGYDLOVNYQDO-AUWJEWJLSA-N 331.165 4.079 30 40 EIEB N#CCc1nc(-c2ccc(F)cc2)c(NC(=O)c2ccccc2)s1 8917120 JKONKDOJQINGDJ-UHFFFAOYSA-N 337.379 4.268 30 40 EIEB Cc1cccn2cc(CSc3nc4ccccc4n3CCC#N)nc12 14095709 SBHJKAYINKPRKT-UHFFFAOYSA-N 347.447 4.198 30 40 EIEB C=CCN1C(=O)/C(=C\c2ccc(-c3cccc(F)c3)o2)SC1=S 32594005 QJSIZYQOAZXHLN-XNTDXEJSSA-N 345.420 4.473 30 40 EIEB CCOc1c(Cl)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1OC 34767043 DOEWBSAJIAVKOI-ZDLGFXPLSA-N 349.774 4.102 30 40 EIEB Cc1cc(C)c(C(=O)/C=C(/N)C(=O)c2c(C)cc(C)cc2C)c(C)c1 104358155 DHTQAYDESJSTLM-WOJGMQOQSA-N 335.447 4.445 30 40 EIEB Cc1cc(C)cc(N/N=C2\C(=O)Nc3c2cccc3C(F)(F)F)c1 223742636 MWABWLQFQXVLRI-UHFFFAOYSA-N 333.313 4.091 30 40 EIEB C#CCOc1c(Cl)cc(/C=N/Nc2ccccc2)cc1OCC 408818800 QQDKWGCPRZIVEB-DEDYPNTBSA-N 328.799 4.197 30 40 EIEB N#Cc1c(NC(=O)COc2ccccc2Cl)sc2c1CCCC2 141573 JAZXJQYVYJCDGM-UHFFFAOYSA-N 346.839 4.169 30 40 EIEB Cc1[nH]c2ccccc2c1/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O 3084407 ZVIWWJJSBGTMEU-LPYMAVHISA-N 344.418 4.025 30 40 EIEB N#CCSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 3587401 ZRNUBOKOUWIELN-UHFFFAOYSA-N 340.839 4.262 30 40 EIEB CCOc1ccc2c(c1)s/c(=N/N=C/C=C/c1ccccc1)n2C 4703539 RBCZKDIUJRFWBS-HDSFLTNRSA-N 337.448 4.238 30 40 EIEB C/C(=N/Nc1nc(-c2ccc(Cl)cc2)cs1)C1=CC=C[C@@H](N)C1 5274512 AZSIUQJQDRIFMQ-ZGFXFUDXSA-N 344.871 4.465 30 40 EIEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N/N1[C@@H](C)CCC[C@@H]1C 5559953 JQAAFLFHSFSORD-BXNZEIDJSA-N 330.863 4.431 30 40 EIEB CC(=O)/C(=C/c1cccc(Br)c1)C(=O)c1ccccc1 5601730 TUTYTIFNFQSTHJ-WJDWOHSUSA-N 329.193 4.304 30 40 EIEB CC(C)=C[C@@H]1[C@@H](/C(O)=N/S(=O)(=O)/C=C/c2ccccc2)C1(C)C 42319910 AOXVJUPFJREURI-PCCNWKQFSA-N 333.453 4.182 30 40 EIEB CCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 1083807973 MAHOVFCVLNLMRH-UHFFFAOYSA-N 328.121 4.126 30 40 EIEB Cc1[nH]c(=S)c(C#N)c(-c2cccnc2)c1C(=O)c1ccccc1 2339805 UYXSKIQKELALQP-UHFFFAOYSA-N 331.400 4.217 30 40 EIEB N#Cc1c(NC(=O)c2ccc(Br)cc2)sc2c1CCC2 3076668 KAEUXUHQMHGQRK-UHFFFAOYSA-N 347.237 4.123 30 40 EIEB C=CCNC(=S)NC[C@H](c1cccs1)c1c[nH]c2ccccc12 7662572 GTEWGQCYUOLWNP-HNNXBMFYSA-N 341.505 4.011 30 40 EIEB CCN(CC)c1ncc(/C=N/Nc2ncc(Cl)cc2Cl)s1 8341931 ORKMVNGCZHGHBT-QGMBQPNBSA-N 344.271 4.137 30 40 EIEB CC(C)Cn1c(/C=N/Nc2nc3ccccc3[nH]2)nc2ccccc21 18227703 LXLRKXSWZSSPDT-RGVLZGJSSA-N 332.411 4.015 30 40 EIEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccc2ccccc2n1 48289622 SEGPKNREWXBQAC-UHFFFAOYSA-N 342.358 4.051 30 40 EIEB N#CCSCCCN1CCc2ccccc2[C@H]1Cc1ccccc1 95441624 RBXHNCUYPIPHNK-OAQYLSRUSA-N 336.504 4.475 30 40 EIEB Cc1cc(/C=N\O)cc(C)c1OC(=O)c1ccc(Br)cc1 256052663 OFJSJQYCBCWCQL-NVMNQCDNSA-N 348.196 4.093 30 40 EIEB CCCCCCCCSC1=C(Cl)C(=O)C(OC)=C(OC)C1=O 1556939 QVLRYWZYUQDULC-UHFFFAOYSA-N 346.876 4.187 30 40 EIEB Cc1cccc(NC(=S)N/N=C(\c2ccccc2)c2ccccn2)c1 1642869 CVSJWQHRYMFLAV-FCDQGJHFSA-N 346.459 4.129 30 40 EIEB C=C(C)Cn1c([C@@H](C)NC(=O)c2ccccc2OC)nc2ccccc21 2721395 AUMNYSPRNGZUBG-OAHLLOKOSA-N 349.434 4.112 30 40 EIEB O/N=C/c1ccc(-c2ccc(I)cc2Cl)o1 20154459 WDOAJHDYWAWLLP-MKMNVTDBSA-N 347.539 4.013 30 40 EIEB CCc1nc(C#N)c(N/N=C/c2cccc(Oc3ccccc3)c2)o1 28467641 CYPBEOKNYRJLEU-FYJGNVAPSA-N 332.363 4.347 30 40 EIEB CC/C(=N\NC(=S)Nc1cc(C)ccc1C)c1ccc(O)cc1 57428080 JPIRCBUQOSVXOU-CAPFRKAQSA-N 327.453 4.110 30 40 EIEB CN(C(=O)c1ccc(SC(F)(F)F)cc1)c1cccc(C#N)c1 60084019 HWAIPWZPRNOZET-UHFFFAOYSA-N 336.338 4.447 30 40 EIEB O=[N+]([O-])c1ccc(O)cc1/C=N\CCSc1ccc(Cl)cc1 104214060 OPDLONPGGPBTJP-YVLHZVERSA-N 336.800 4.165 30 40 EIEB COc1ccc(CN/N=C(\C)c2cc(C)ccc2Cl)cc1OC 216059560 DRAUQRZOTUHTRK-FYJGNVAPSA-N 332.831 4.179 30 40 EIEB CCOC1(C(=O)Nc2ccc(O[C@H](C)CC)cc2C#N)CCCCC1 225830117 DOFZDMDSFDJMJX-OAHLLOKOSA-N 344.455 4.413 30 40 EIEB Cc1cc(/N=C/c2ccccc2I)ccc1F 408551955 PPZHLFDIPYSCJR-RQZCQDPDSA-N 339.151 4.489 30 40 EIEB O=[N+]([O-])c1ccc(OCCC(F)(C(F)(F)F)C(F)(F)F)cc1 1083811820 UFKKZDQBGVGTCO-UHFFFAOYSA-N 335.175 4.197 30 40 EIEB Cc1ccc(S(=O)(=O)O[C@H](c2ccccc2)C(F)(F)F)cc1 1726709 ZQSPVDCJGDZANF-CQSZACIVSA-N 330.327 4.004 30 40 EIEB Fc1c(F)c(F)c(/C=N/Nc2nc3ccccc3s2)c(F)c1F 4478071 HRWCXLRPUGFJQQ-DENHBWNVSA-N 343.280 4.438 30 40 EIEB Cc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccco2)C3=O)cc1 5180337 XQOSIXOCKHBDPL-ODLFYWEKSA-N 346.338 4.423 30 40 EIEB C/C(=N\N=C\c1nccn1Cc1ccccc1)c1ccc(Cl)cc1 5381415 OCVCKUMUYNDMJK-JWIKZEKMSA-N 336.826 4.428 30 40 EIEB CCCO[C@H]1Oc2ccc(C)cc2C(=O)/C1=C/Nc1cccc(O)c1 6708900 USPFGMPDEZIEHA-PGNDWZGLSA-N 339.391 4.024 30 40 EIEB Cc1sc2ncnc(NCCC/C(=N/O)c3ccccc3)c2c1C 12889291 OOQVKIWPYDAGFQ-JCMHNJIXSA-N 340.452 4.379 30 40 EIEB N#CCOc1ccc(NC(=O)Cc2coc3cc4c(cc23)CCC4)cc1 23149928 UAHAYVVRJBLNNG-UHFFFAOYSA-N 346.386 4.005 30 40 EIEB CCCCCCCCCCNC(=O)C(=O)Nc1ccc(F)cc1F 408708420 ZOASPEIDSKBFFG-UHFFFAOYSA-N 340.414 4.160 30 40 EIEB N#Cc1cccc(-c2nnc(COc3ccccc3C(F)(F)F)o2)c1 610217446 JVQYPNQIHYPIRA-UHFFFAOYSA-N 345.280 4.206 30 40 EIEB Cc1ccc([N+](=O)[O-])cc1/N=C/c1cc(Br)ccc1O 269445 UKTIVKFSZLXYMG-LZYBPNLTSA-N 335.157 4.122 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2ccco2)C[C@@H]1c1ccccc1Cl 428101 KANHWBFBHPFEDX-RDTXWAMCSA-N 344.794 4.252 30 40 EIEB N#C[C@@H](c1ccc(Br)cc1)N1CCC(c2ccccc2)=N1 1441936 NYLITHJIOLXLBE-KRWDZBQOSA-N 340.224 4.124 30 40 EIEB Cn1c(/C(C#N)=N/Nc2ccc(Cl)cc2Cl)nc2ccccc21 4235588 HTTNNWXHMDMXLR-HYARGMPZSA-N 344.205 4.220 30 40 EIEB N#C[C@H](Cc1ccccc1)Sc1nnc(C2CC2)n1-c1ccccc1 6609940 DQIUJEXYZOIBAD-SFHVURJKSA-N 346.459 4.372 30 40 EIEB C#CCOc1ccc(/C=N/c2ccc(OC)cc2)cc1Br 8116514 NRGYNEFUIARONA-XDHOZWIPSA-N 344.208 4.220 30 40 EIEB N#Cc1cccc(C(=O)Nc2ccccc2SCC(F)(F)F)c1 12911552 YDKHCRCUZNPALB-UHFFFAOYSA-N 336.338 4.465 30 40 EIEB Cc1ccccc1NC(=O)CON=C1c2ccccc2-c2ccccc21 14354294 FBCNOPISFAGNIK-UHFFFAOYSA-N 342.398 4.383 30 40 EIEB CN(Cc1cccc(Br)c1)Cc1cc(C#N)ccc1F 30972188 NBARURDUAYKHSP-UHFFFAOYSA-N 333.204 4.092 30 40 EIEB C[C@H](Nc1ccc(C#N)cn1)c1ccc(OCc2cccnc2)cc1 52073641 PQBFDAQIVPNMMN-HNNXBMFYSA-N 330.391 4.100 30 40 EIEB Cc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1cccc(C#N)c1 60062638 JCIHSMWAOXXTBF-VAWYXSNFSA-N 327.387 4.257 30 40 EIEB Cc1ccc(C(=O)[C@H](C#N)c2nc(-c3ccc(C#N)cc3)cs2)o1 66545368 SUYRYTNETWTOIW-AWEZNQCLSA-N 333.372 4.073 30 40 EIEB CCCCOc1ccc(NC(=O)[C@@](C)(OCCC)C2CC2)c(C#N)c1 225858617 JYSHWKOYVGFBSM-FQEVSTJZSA-N 344.455 4.271 30 40 EIEB CCCc1nc(S)c(C#N)c(-c2ccc(OC)c(O)c2)c1CC 1775967430 RENJSJJRLBWNMU-UHFFFAOYSA-N 328.437 4.138 30 40 EIEB N#Cc1nc(COc2ccccc2)oc1NCc1ccccc1Cl 351821 VVPXMYIRAHBEOE-UHFFFAOYSA-N 339.782 4.391 30 40 EIEB C=C(C)Cn1c([C@@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21 4033485 AUYFWUOHXYLSEW-GOSISDBHSA-N 345.446 4.129 30 40 EIEB C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1ccc(Br)s1 4924669 LPOWWOSXMBLMGX-RIYZIHGNSA-N 340.202 4.255 30 40 EIEB C=CCSc1nnc(NC(=O)/C=C/c2ccc(Cl)cc2)s1 7594380 LKYVJCDRUDJRJQ-VMPITWQZSA-N 337.857 4.122 30 40 EIEB N#CCc1ccc(NC(=O)CNc2ccccc2-c2ccccc2)cc1 11619100 QHFJLSWCHYBYCH-UHFFFAOYSA-N 341.414 4.470 30 40 EIEB CC(=O)c1cc(C#N)c(SCCCOc2ccccc2)nc1C 12779613 IPZSEPNTYVVGGX-UHFFFAOYSA-N 326.421 4.026 30 40 EIEB CSc1ccccc1/N=C1\SCC(=O)N1CCc1ccccc1 36611309 VOGYLSSGTHLYCS-HNENSFHCSA-N 342.489 4.214 30 40 EIEB Cc1ccccc1/N=N/c1ccc(N/N=C2\CCCNC2=O)c(C)c1 101902836 PEOHINVCIYQQEL-AQQQTCOZSA-N 335.411 4.397 30 40 EIEB CCCOc1ccc(NC(=O)C2(OC)CCCCCC2)c(C#N)c1 225806616 MLXGSBAVLFEJQA-UHFFFAOYSA-N 330.428 4.025 30 40 EIEB C[C@H]1CCCN(c2c(N)cc(C#N)n2Cc2cccc3ccccc23)C1 225866323 RJZSWFWCQZSPLX-INIZCTEOSA-N 344.462 4.380 30 40 EIEB CCOc1ccc(N=C2NC(=O)/C(=C/c3ccccc3C)S2)cc1 408741659 MZIOHNVXPMOYSG-ATVHPVEESA-N 338.432 4.285 30 40 EIEB CC1(C)OC(C)(C)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O 1428924 LCWULKBZQBRMGO-RVDMUPIBSA-N 341.363 4.395 30 40 EIEB COc1ccc([C@@H]2CC(=O)N(c3ccccc3)C3=C2C(=O)CCC3)cc1 2324744 OJUSJFHTKNRQGR-SFHVURJKSA-N 347.414 4.223 30 40 EIEB C=CCNC(=S)NCC[C@H]1[C@H](c2c(C)[nH]c3ccccc23)C1(C)C 3764160 GOXUGZPZDXDYSW-MAUKXSAKSA-N 341.524 4.256 30 40 EIEB Cc1oc(-c2ccccc2)nc1C(=O)OCc1cc(C#N)ccc1F 11215173 OWFBNFZPLMYVCV-UHFFFAOYSA-N 336.322 4.018 30 40 EIEB Cc1ccnc(SC[C@H](O)c2ccc(Cl)cc2Cl)c1C#N 16363108 BIGKYWWKCAXTLJ-AWEZNQCLSA-N 339.247 4.394 30 40 EIEB Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2ccco2)cc1 17429171 UJLQWWKTPBKCDT-CPNJWEJPSA-N 340.404 4.139 30 40 EIEB Cc1ccc([C@H]2C3=C(CCCC3=O)Nc3cc4c(cc32)OCO4)cc1 18196848 YKAAJGMUEJTVHR-HXUWFJFHSA-N 333.387 4.288 30 40 EIEB COc1cccc(/C=N/c2nc3c(s2)-c2ccccc2CC3)c1O 408723262 SJHVIGFAQLENDU-RGVLZGJSSA-N 336.416 4.374 30 40 EIEB C=CCc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OC)c1OCC 408914926 RSRFLWDKORASSO-UHFFFAOYSA-N 348.398 4.285 30 40 EIEB C=C(C)C[C@@H](C)C(=O)NCCCCc1nc(-c2ccccn2)cs1 585125774 FHUDVAMDVLWMIQ-OAHLLOKOSA-N 343.496 4.246 30 40 EIEB COC(=O)c1ccc(CC(C#N)(c2ccccc2)c2ccccc2)o1 3361855 VANALCXPURNPCQ-UHFFFAOYSA-N 331.371 4.119 30 40 EIEB CC(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O 9419390 PORINEUDVKSFJK-MFOYZWKCSA-N 326.323 4.003 30 40 EIEB O=C1/C(=C/C=C/c2ccccc2)Oc2c1ccc(O)c2CN1CCCC1 13541663 KSXUFCHOLUMLDG-CRVGVPJFSA-N 347.414 4.160 30 40 EIEB COc1cccc(C(=O)/C=C\Nc2ccc(Br)cc2)c1 15133860 XQBAECPOIJHZQA-KTKRTIGZSA-N 332.197 4.266 30 40 EIEB C/C(=C\C(=N/N=C(N)N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 17109604 QCOPCGAJEICCHM-YYMYKZPXSA-N 347.249 4.074 30 40 EIEB C=CCn1c(SC2C[C@@H](C)O[C@H](C)C2)nnc1-c1cccc(C)c1 95440605 URLUJNCDQJSADB-HUUCEWRRSA-N 343.496 4.488 30 40 EIEB CC/C(=N\Nc1cc(C)nc(C)n1)c1cc(Cl)cc(Cl)c1O 98054905 JVQMWSARWSGQOS-DEDYPNTBSA-N 339.226 4.332 30 40 EIEB C#CCOC(=O)c1cccc(OCc2ccc(Cl)c(Cl)c2)c1 216849984 MVZUVKVNTGGQRX-UHFFFAOYSA-N 335.186 4.362 30 40 EIEB C=C(C)COc1cccc(C(=O)N[C@@H](C)COc2ccccc2C)c1 219791555 OQQBQOMGAQRUGI-KRWDZBQOSA-N 339.435 4.147 30 40 EIEB C=CCSc1ccccc1C(=O)NCc1cccc(OCC)c1 219814413 XNXFOEFTSQUTQO-UHFFFAOYSA-N 327.449 4.293 30 40 EIEB Cc1cc(C)c(O)c(/N=C/c2cc3c(cc2Br)OCO3)c1 272469 OZYCTOOHOSEACU-CNHKJKLMSA-N 348.196 4.251 30 40 EIEB C=CC[C@@H](O)C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)(C)c1ccccc1 5765943 CTDYISXJJBJSFO-QXCFHYIPSA-N 330.468 4.249 30 40 EIEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccnc3)c2C#N)C1 5901890 DIXKKGRARLTFBQ-CYBMUJFWSA-N 339.464 4.418 30 40 EIEB CSc1ccc([C@@H]2C3=C(CCCC3=O)Nc3onc(C)c32)cc1 6936968 IJQGLEWCGIWINC-INIZCTEOSA-N 326.421 4.269 30 40 EIEB N#CCCSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 12981642 YJKYRLCLXMMEQB-UHFFFAOYSA-N 344.827 4.246 30 40 EIEB Cc1cc(N2CCCC2)ccc1/C=N/OCc1cccc([N+](=O)[O-])c1 408588701 CHWJAVPECOMEDI-DEDYPNTBSA-N 339.395 4.054 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(-c3cccc(Cl)c3)o2)nc1 408750946 UKMDAFXMBJWKIJ-GRSHGNNSSA-N 342.742 4.349 30 40 EIEB COc1cccc(/C=N/c2ccc(NC(C)=O)cc2)c1OC(C)C 409013195 MEMIBXAAHBCTDS-UDWIEESQSA-N 326.396 4.191 30 40 EIEB C=CCn1c(SCC)nc2c(c1=O)C(C)(C)Cc1ccccc1-2 483764 GZVLJDIHXGMETB-UHFFFAOYSA-N 326.465 4.042 30 40 EIEB CC[C@@H](C)n1cc(/C=C2\S/C(=N/C)N(C)C2=O)c2ccccc21 4739998 RANOBYLUHPFMEU-RBZJIGRUSA-N 327.453 4.144 30 40 EIEB N#Cc1c(-c2ccccc2)cn(-c2ccc(OC(F)(F)F)cc2)c1N 15108234 VXMFKEOTCFHQGV-UHFFFAOYSA-N 343.308 4.497 30 40 EIEB CCCC(C#N)(CCC)NC(=O)CCc1c(C)nn(CC(C)C)c1C 78789755 HYZACSSEUJNVCB-UHFFFAOYSA-N 346.519 4.067 30 40 EIEB O=[N+]([O-])c1ccc(/N=C\c2ccc(N(CCF)CCF)cc2)cc1 104051711 KMCHEGMJTOODRD-MOSHPQCFSA-N 333.338 4.091 30 40 EIEB C=CCOc1ccc(C(=O)NCCOc2ccc(C)c(Cl)c2)cc1 224170277 AOILAHDZMMKQFQ-UHFFFAOYSA-N 345.826 4.022 30 40 EIEB N#Cc1cn(C(=O)Cc2ccc(Br)cc2)c2ccccc12 226361404 DASIXVUQMXYGNE-UHFFFAOYSA-N 339.192 4.158 30 40 EIEB Cn1c([C@H](C#N)C(=O)Cc2cccc3ccccc23)nc2ccccc21 3259934 BCLZKFVTBSVMKN-GOSISDBHSA-N 339.398 4.145 30 40 EIEB aggregator N#Cc1ccccc1COc1ccc2c(C(F)(F)F)cc(=O)oc2c1 3373260 RKHNKJMATFBNNQ-UHFFFAOYSA-N 345.276 4.262 30 40 EIEB COc1cccc(/C=N/Nc2cc(C)c3cc(C)ccc3n2)c1OC 5006889 YWBLBCQLKISFLI-CIAFOILYSA-N 335.407 4.315 30 40 EIEB C=CCn1c(SCc2csc(C)n2)nnc1-c1ccoc1C 40456954 YOZSEGAALAPUSF-UHFFFAOYSA-N 332.454 4.090 30 40 EIEB CC(C)(C#N)C(=O)Nc1ccc(Nc2ccc(C(F)(F)F)cn2)cc1 75148044 ZLMILESLDMBODJ-UHFFFAOYSA-N 348.328 4.332 30 40 EIEB CCc1ccc(CC)c(NC(=O)N(CCC#N)Cc2cccnc2)c1 89284656 SPEAPMJFBFXSCL-UHFFFAOYSA-N 336.439 4.154 30 40 EIEB COc1cc(OC)c(/N=C2/C=C(O)C(=O)c3ccccc32)cc1Cl 100332922 FMRWMOBZGCXGAH-MOSHPQCFSA-N 343.766 4.116 30 40 EIEB C=CCN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1cccs1 225127859 CGINDGSUOZQRIG-UHFFFAOYSA-N 348.276 4.436 30 40 EIEB C=CCNC(=O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 2951132 IGDMYUXEKPVYHV-UHFFFAOYSA-N 345.358 4.066 30 40 EIEB Cc1nn(CCC#N)c2nc(-c3ccccc3)cc(C(F)(F)F)c12 3197677 YRBYPGFONOAZER-UHFFFAOYSA-N 330.313 4.339 30 40 EIEB CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(OC(F)F)cc2)cc1 5129296 RBKDTKPYPKOEQI-NYYWCZLTSA-N 331.318 4.143 30 40 EIEB C=C(C)COc1cccc(C(=O)Nc2ccc(C(=O)OCC)cc2)c1 8570617 GUTIEZJABCMEJU-UHFFFAOYSA-N 339.391 4.071 30 40 EIEB Cc1occc1C(=O)[C@@H](C#N)c1nc(-c2c(F)cccc2F)cs1 58173426 CZHYKRRMVYCJMI-LLVKDONJSA-N 344.342 4.480 30 40 EIEB Cc1cc(/C=N/c2ccccc2N2CCCCC2)c(O)c([N+](=O)[O-])c1 66339499 DCWLNVXCQWPPRO-DEDYPNTBSA-N 339.395 4.350 30 40 EIEB CC[C@](C)(/N=C/c1ccccc1)c1nnnn1-c1c(C)cccc1C 101747705 KQLPPPSGJPIUOT-LQOIVRHRSA-N 333.439 4.023 30 40 EIEB C=CCN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(OC)c(C)c1 224632463 IUHQJURXKUKRFG-UHFFFAOYSA-N 345.464 4.002 30 40 EIEB C=CCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 224682631 UMONGSZTPHVUTO-UHFFFAOYSA-N 329.465 4.500 30 40 EIEB COC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253618168 XWFWMYFLNHTEBF-ORJOSYTKSA-N 330.468 4.308 30 40 EIEB CCC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2ccc(C(=O)O)c(O)c2)C1 408563637 QNIDKJTUPBOPJV-YLSINNKHSA-N 331.412 4.192 30 40 EIEB Cc1ccc(/N=C\c2cc(C)n(-c3ccccn3)c2C)cc1[N+](=O)[O-] 409230892 HCOVNHKXUMXMIW-MTJSOVHGSA-N 334.379 4.456 30 40 EIEB O=C1/C(=C/c2cccc(Cl)c2)Oc2cc(OC(=O)C3CC3)ccc21 541359 NWOYHNRPFATJPV-MFOYZWKCSA-N 340.762 4.272 30 40 EIEB FC(F)(F)c1ccc(N2CCOCC2)c(/N=C/c2cccs2)c1 3211691 INOHRCRPVUXRBU-RGVLZGJSSA-N 340.370 4.354 30 40 EIEB CC(C)CN(C(=O)c1cccc(C#N)c1)c1nc2ccccc2s1 3393765 KPDMJSRQIUVRER-UHFFFAOYSA-N 335.432 4.471 30 40 EIEB CCOc1cc(C(=O)Nc2ccc(CC#N)cc2)ccc1OC(F)F 8126536 ANUPRAKQZPICGV-UHFFFAOYSA-N 346.333 4.005 30 40 EIEB Cn1c(SCc2ccccc2C#N)nnc1-c1ccccc1Cl 8769777 ZRHCIWMOAGVLRL-UHFFFAOYSA-N 340.839 4.299 30 40 EIEB CC(C)(C#N)c1ccc(NC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1 25437940 UNAQRYDBOIDSHL-UHFFFAOYSA-N 347.418 4.089 30 40 EIEB CS[C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1SCCC#N 69652904 FBEXTQKVOMLIHZ-VIFPVBQESA-N 348.415 4.401 30 40 EIEB CCCOc1ccc(NC(=O)[C@@](C)(CC(C)C)OCC)cc1C#N 225819122 DCOCMHAJRUHLGK-LJQANCHMSA-N 332.444 4.127 30 40 EIEB CCOC(=O)[C@@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)Cc1ccccc1 245239615 LCUQLCGQFVMZFD-RRKJBDABSA-N 340.463 4.360 30 40 EIEB CC/N=C1/S/C(=C/c2ccc(-c3ccccc3)o2)C(=O)N1CC 408932592 XVIDNSGMAQOROS-IRYZSLSISA-N 326.421 4.259 30 40 EIEB Oc1ccc(/N=C/c2cc(Br)c(Br)o2)cc1 408949577 BLGMMDQYTUQXGQ-MKMNVTDBSA-N 344.990 4.261 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(Sc3ccccc3)o2)nc1 408994448 HPMAESRIPHJNJN-WOJGMQOQSA-N 340.364 4.180 30 40 EIEB CCc1cccc(C)c1NC(=O)CSc1nc(C)cc(C)c1C#N 422655 XVGOTJVCXMRPFJ-UHFFFAOYSA-N 339.464 4.172 30 40 EIEB O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)Cc2c(O)cccc21 11336077 YOKQAGKRJWHJKV-RAXLEYEMSA-N 347.326 4.383 30 40 EIEB C#CCn1c(SCCOc2cc(C)cc(C)c2)nc2ccccc21 12062343 FEXYQCHUDBYYLQ-UHFFFAOYSA-N 336.460 4.457 30 40 EIEB C=CCSc1nc2ccccc2n1Cc1ccc(C(=O)OC)cc1 15981162 UCRKBOVETDXQOP-UHFFFAOYSA-N 338.432 4.149 30 40 EIEB CCOc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 35690 DLUOGKHBRWYSSB-GFCCVEGCSA-N 340.448 4.396 30 40 EIEB CC1=C(N2CCN(c3ccc(Cl)cc3)CC2)C(=O)CC(C)(C)C1 1703269 FFJPGYVTQQPLLS-UHFFFAOYSA-N 332.875 4.125 30 40 EIEB C=CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc1 2374346 IKPAXYGPPMVKLP-GHRIWEEISA-N 336.416 4.143 30 40 EIEB N#Cc1ccc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)cc1 4661925 CVORLNGHZCNEPX-OQLLNIDSSA-N 339.807 4.103 30 40 EIEB Cc1cccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c1C 5730725 MNRPAFOUWKGJBM-CAOOACKPSA-N 349.184 4.430 30 40 EIEB COc1cccc(/C=N/Nc2nc(-c3ccccc3)cs2)c1OC 23099156 COSVDGJWQHSWMJ-YBFXNURJSA-N 339.420 4.273 30 40 EIEB CC(C)NC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2F)cc1 32831760 DVNVSKIUDNJFQU-FMIVXFBMSA-N 326.371 4.252 30 40 EIEB COc1ccc2ccccc2c1/C=N/N=c1/sc2ccccc2n1C 33410726 UWRVOMQCJOLVES-QFPYYILASA-N 347.443 4.336 30 40 EIEB Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nn1C(C)C 49342714 ALIBJSMYTFFXNR-NSHDSACASA-N 342.468 4.083 30 40 EIEB N#Cc1c(NC(=O)[C@H]2C[C@H]2c2ccco2)sc2c1CCCCC2 84432212 FRYMNIFURUEIGC-OLZOCXBDSA-N 326.421 4.224 30 40 EIEB C[C@@H](C#N)CSc1ccccc1NC(=O)C(F)(F)c1ccccn1 89904129 LLGIRBCACFUVPG-LBPRGKRZSA-N 347.390 4.064 30 40 EIEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3cccnc3)c2C)cc1 100212181 GSSUOZXPEOVUKF-YDZHTSKRSA-N 347.418 4.416 30 40 EIEB O=[N+]([O-])c1ccc2[nH]c(S[C@H]3CCCCCC/C3=N/O)nc2c1 100965073 NPMYMRQTGPXDMX-HIXWQLQUSA-N 334.401 4.116 30 40 EIEB N#CCOc1ccc([C@@H]2Nc3c(cccc3[N+](=O)[O-])[C@@H]3C=CC[C@H]32)cc1 409169082 OPFLLKJZIVDYEI-MDZRGWNJSA-N 347.374 4.324 30 40 EIEB N#Cc1c(NC(=O)CCSc2ccccc2)sc2c1CCC2 4078599 ZPDOCPXVSTVICR-UHFFFAOYSA-N 328.462 4.229 30 40 EIEB Cc1cc(Nc2ccc(C(=O)O)cc2)n2c(nc3ccccc32)c1C#N 5587687 VUTUTDRAQYQIRO-UHFFFAOYSA-N 342.358 4.109 30 40 EIEB N#CCSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1 44085342 UPKGHXVJOQNUIA-UHFFFAOYSA-N 336.376 4.063 30 40 EIEB COc1ccc(-c2cnc(SCC#N)n2-c2ccc(F)cc2)cc1 44087001 BFVXIJHGCRUWCM-UHFFFAOYSA-N 339.395 4.303 30 40 EIEB Cc1cccc(C(=O)[C@H](C#N)c2nc(-c3ccc(C#N)cc3)cs2)c1 58265808 SYJZVNUBCUOMPJ-KRWDZBQOSA-N 343.411 4.480 30 40 EIEB C=CCOc1cccc(NC(=O)CSCc2ccc(C)cc2)c1 60512713 MVADHTVKAFAKID-UHFFFAOYSA-N 327.449 4.432 30 40 EIEB Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(C#N)cc3)c2)c1 64512802 VAOBPPDVUDDCKB-UHFFFAOYSA-N 327.387 4.489 30 40 EIEB Cc1cc(/C=N/c2ccccc2O)c(C)n1-c1cccc([N+](=O)[O-])c1 100116541 KDYQICKMYRRYLC-UDWIEESQSA-N 335.363 4.459 30 40 EIEB CCCCCCCNC(=O)C(=O)Nc1ccc(OCCCCC)cc1 100993205 QOZIKCUFHIDDCV-UHFFFAOYSA-N 348.487 4.281 30 40 EIEB Cc1cc(C)c(C(=O)/C=C(\N)C(=O)c2c(C)cc(C)cc2C)c(C)c1 104358160 DHTQAYDESJSTLM-WQRHYEAKSA-N 335.447 4.445 30 40 EIEB CC(C)OC(=O)COc1ccc(/C=N/c2ccc(F)cc2F)cc1 107833195 GCKFGNDYZPBXGA-UFFVCSGVSA-N 333.334 4.046 30 40 EIEB C[C@@H](C#N)Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 3412945 LOICQASEMZSWJG-NSHDSACASA-N 344.827 4.244 30 40 EIEB COc1c(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)cc2occc12 4235717 SEDZRELYWQNTEK-RMKNXTFCSA-N 337.375 4.109 30 40 EIEB CCN(CC)c1ccc(/C=C/C(=O)c2cccc(NC(C)=O)c2)cc1 7586975 CJLMWSVMRZZAJH-SDNWHVSQSA-N 336.435 4.387 30 40 EIEB N#Cc1ccc(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)cc1 12917967 IDXBHRVNZZDKES-UHFFFAOYSA-N 328.774 4.156 30 40 EIEB Cc1cc2ccccc2n1CC(=O)Nc1sc2c(c1C#N)CCC2 67981591 LIKRTNJPYNMRTO-UHFFFAOYSA-N 335.432 4.010 30 40 EIEB Cc1csc([C@H](C#N)C(=O)c2cccnc2SC2CCCC2)n1 73087276 OQBWIQUUCOFLBO-CQSZACIVSA-N 343.477 4.371 30 40 EIEB C#Cc1cccc(N(C)C(=O)c2cnc(-c3ccccc3F)s2)c1 103029461 NPQJSCVZRYVNPO-UHFFFAOYSA-N 336.391 4.207 30 40 EIEB Cc1cc(C(=O)[C@@H](C#N)c2nc(C(C)C)cs2)nn1C(C)(C)C 177778111 LLVJFCGTQWDCHW-GFCCVEGCSA-N 330.457 4.017 30 40 EIEB CC[C@H](C)Sc1nc(N)c(C#N)c(Cc2ccc(Cl)cc2)n1 223667973 QEAKWQVWLGZRPD-JTQLQIEISA-N 332.860 4.065 30 40 EIEB CCN1C(=O)/C(=C\c2cccn2CC)S/C1=N/c1ccc(F)cc1 409235100 AIVVSXMDGNLMNN-UIJPVKIYSA-N 343.427 4.271 30 40 EIEB O=C(O)c1ccc(/C=N/N=C2c3ccccc3-c3ccccc32)cc1 1710178 UDYNXPSETJWNEU-LPYMAVHISA-N 326.355 4.237 30 40 EIEB in-vitro C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1sc2c(c1C#N)CCC2 2764482 UXSCSIHUFKBDPZ-JTQLQIEISA-N 346.839 4.168 30 40 EIEB FC(F)(F)c1ccccc1NC(=S)N/N=C/c1cccs1 3261775 KORLDFWYLNKWFQ-CAOOACKPSA-N 329.372 4.087 30 40 EIEB Cc1ccc(C(=O)OCC#CCSc2nc3ccccc3o2)cc1 4689855 FQNNZLHJDNTINK-UHFFFAOYSA-N 337.400 4.089 30 40 EIEB C=CCSc1nsc(NC(=O)Nc2ccc(Cl)cc2)n1 4898403 YUVDUOLRUPIUTN-UHFFFAOYSA-N 326.834 4.114 30 40 EIEB Cc1sc(NC(=O)COc2ccc3ccccc3c2)c(C#N)c1C 5533463 UNVPTONNKAGCMS-UHFFFAOYSA-N 336.416 4.407 30 40 EIEB CCOc1cc(C(=O)Nc2ccc(C#N)cc2)ccc1OCC(C)C 6880846 QPHNVDIEFSSNGK-UHFFFAOYSA-N 338.407 4.244 30 40 EIEB O=C1N=C(Nc2ccccc2)N(c2ccccc2)/C1=N/c1ccccc1 17126495 PNOYUBBPGQLEIJ-ZBJSNUHESA-N 340.386 4.232 30 40 EIEB C[C@@H](NC(=O)Nc1ccc(C#N)cc1)c1ccc(OC(F)(F)F)cc1 31663435 BGVGAMNOSWSLHC-LLVKDONJSA-N 349.312 4.340 30 40 EIEB COc1ccc(C(=O)/C=C\Nc2ccc(Br)cc2)cc1 104732197 SMXZMZKSZUWISO-KHPPLWFESA-N 332.197 4.266 30 40 EIEB Cc1ccc(C(C)(C)/N=C(/O)c2sc(CC3CC3)nc2C)cn1 330027314 MXAGTDMCCXXNEX-UHFFFAOYSA-N 329.469 4.347 30 40 EIEB C=CCN1C(=O)/C(=C\c2cn(CCC)c3ccccc23)SC1=S 409338875 PZMNBCNBOMMGAI-LFIBNONCSA-N 342.489 4.439 30 40 EIEB N#Cc1c(F)c(F)c(-c2c(F)c(F)c(C#N)c(F)c2F)c(F)c1F 2504673 HNVWQUWFHAHEHY-UHFFFAOYSA-N 348.152 4.210 30 40 EIEB COc1cccc(/C=N/c2ccc(NC(=O)c3ccccc3)cc2)c1O 4181466 UHXSNVQRQIDRBH-HYARGMPZSA-N 346.386 4.404 30 40 EIEB N#C[C@@H](Cc1ccccc1)Sc1nnc(C2CC2)n1-c1ccccc1 6609944 DQIUJEXYZOIBAD-GOSISDBHSA-N 346.459 4.372 30 40 EIEB CCN(CC)c1nc(Cl)c(C#N)c2c1CN(C1CCCCC1)CC2 20792442 XSBXTPPDPMKLEW-UHFFFAOYSA-N 346.906 4.144 30 40 EIEB COc1cc(/C=C/C(=O)c2ccc(N3CCCC3)c(F)c2)ccc1O 32639090 XACFFOGIGGPAFJ-XBXARRHUSA-N 341.382 4.036 30 40 EIEB Cc1ccc(C(=O)Nc2c(O)c(C#N)n3c2sc2ccccc23)cc1 41154916 FQBUUWFMPKWETE-UHFFFAOYSA-N 347.399 4.292 30 40 EIEB C=CCOc1ccc(NC(=O)[C@H](C)Oc2cccc(C)c2C)cc1 44899682 XMXZEQGOANMMNG-INIZCTEOSA-N 325.408 4.274 30 40 EIEB N#Cc1c(NC(=O)CSc2nccs2)sc2c1CCCCC2 54885938 TYALQLXZPJXJRX-UHFFFAOYSA-N 349.506 4.076 30 40 EIEB COc1cccc2cc(C(=O)/C=C/c3cccc(OCC#N)c3)oc12 58325016 XZEHUDJNFHYUGI-CMDGGOBGSA-N 333.343 4.240 30 40 EIEB Cc1cccc(COc2ccc(/C=N/n3c(C)n[nH]c3=S)cc2)c1 82375143 KSBYBQFBZHTUHX-YBFXNURJSA-N 338.436 4.019 30 40 EIEB CCOc1c(Cl)cc(/C=C2/Oc3cc(O)ccc3C2=O)cc1OC 96930461 QCASMTOLMAIMGH-VIZOYTHASA-N 346.766 4.069 30 40 EIEB C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@]2(O)C#CCl 104380633 RGENIWJSHAAOMP-DEPCRRQNSA-N 330.855 4.179 30 40 EIEB CC(C)(C)c1ccc(-c2ncc(B3OC(C)(C)C(C)(C)O3)s2)cc1 198095624 LRSAJFGBMASBHQ-UHFFFAOYSA-N 343.301 4.407 30 40 EIEB C=CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1 225812411 SOCXOFRFGORLJK-UHFFFAOYSA-N 345.493 4.267 30 40 EIEB C=CCOc1ccc(C(=O)Nc2ccccc2CC)cc1OCC 408535144 YBSNOIHJKAMVFP-UHFFFAOYSA-N 325.408 4.465 30 40 EIEB Cc1ccc(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2)cc1 1288518 QMEZVSBIPYINKF-ZDLGFXPLSA-N 328.828 4.078 30 40 EIEB C#C[C@@]1(O)CC[C@H]2[C@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C 4029102 POZRVZJJTULAOH-XHQZWYKSSA-N 337.463 4.221 30 40 EIEB Cc1cc(Cl)ccc1OCC(=O)Nc1sc2c(c1C#N)CCC2 4103843 CRKCAQMLKHCFKA-UHFFFAOYSA-N 346.839 4.088 30 40 EIEB CSc1ccc(/C=N\n2c(S)nnc2-c2ccc(C)cc2)cc1 4754893 ONTBMGJFNYXNLF-WQRHYEAKSA-N 340.477 4.146 30 40 EIEB COc1ccc(/C=N/Nc2ccc(Cl)c(Cl)c2)c(OC)c1 4928989 WFUGJUCEGBACMG-GIJQJNRQSA-N 325.195 4.457 30 40 EIEB Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3ccccc3F)S2)c1 8410970 NGFYWUZNDMTCMC-YBEGLDIGSA-N 326.396 4.334 30 40 EIEB COc1ccc(/C=C/C(=O)c2ccc(C#N)cc2)cc1Br 13140914 PNKGQOZGXSYCBG-XBXARRHUSA-N 342.192 4.225 30 40 EIEB CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1c[nH]c2ccccc12 20672541 HLIMYTNSCJBGGU-FQEVSTJZSA-N 342.402 4.396 30 40 EIEB Oc1ccc2ccccc2c1/C=N\n1c(-c2ccccc2)n[nH]c1=S 51376659 LZVRAPDGMBUQQD-NDENLUEZSA-N 346.415 4.349 30 40 EIEB COC1(C(=O)Nc2ccc(OCC(C)C)cc2C#N)CCCCCC1 225806734 JANHRLJXVRIJDD-UHFFFAOYSA-N 344.455 4.271 30 40 EIEB COC(=O)COc1ccc(/C=N\c2cc(Cl)cc(Cl)c2)cc1 408798433 IHXSTVSMWRRWOO-OCKHKDLRSA-N 338.190 4.296 30 40 EIEB CCOC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccccn3)c2C)cc1 409240934 VNXALFVVUBKYQZ-OEAKJJBVSA-N 347.418 4.416 30 40 EIEB CCn1c(=O)c(-c2ccc3ccccc3n2)c(C#N)c2ccccc21 140426 CYVJTNGWLSCFRE-UHFFFAOYSA-N 325.371 4.108 30 40 EIEB COc1ccc(C(=O)/C=C/Nc2ccc(F)c(Cl)c2)cc1OC 524497 HYOFJUXHVTYTQE-BQYQJAHWSA-N 335.762 4.305 30 40 EIEB COc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)NC2=O)cc1C 3262783 OQEGAFYRNDLTTM-BOPFTXTBSA-N 338.432 4.204 30 40 EIEB C=CCOc1ccccc1/C=C1\S/C(=N\c2ccccc2)NC1=O 5376491 VZALLTBVAXWUIN-LGMDPLHJSA-N 336.416 4.143 30 40 EIEB Cc1ccc(-n2c(S[C@H](C)C#N)nnc2-c2ccccc2F)cc1 6865507 GZVKXBIFTRRXDW-CYBMUJFWSA-N 338.411 4.386 30 40 EIEB O=C(c1ccccc1F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575242966 DLZTUFXJQMITGN-UHFFFAOYSA-N 342.132 4.477 30 40 EIEB CSc1nc(Cl)cc([C@@H](C#N)c2cc3ccccc3cn2)n1 160396 NWOWLVOLXLWUDV-LBPRGKRZSA-N 326.812 4.056 30 40 EIEB O=C1N/C(=N/c2cccc(Cl)c2)S/C1=C/c1cccc(F)c1 1839287 LWFWDZPGSCUXCC-RIYZIHGNSA-N 332.787 4.371 30 40 EIEB C/C(=N/Nc1nnc2c(n1)[nH]c1ccccc12)c1ccc(C(C)C)cc1 4577533 FHSCPCPBEVZFNJ-QRVIBDJDSA-N 344.422 4.466 30 40 EIEB CCCC[C@H](CC)CN1CC(=O)C(c2nc3ccccc3s2)=C1N 5010621 JPUSZXSGUYPIEV-ZDUSSCGKSA-N 343.496 4.025 30 40 EIEB O=C(Oc1ccc2c(c1)O/C(=C\c1cccs1)C2=O)c1ccco1 5218760 GIRBTEVJWOVORI-YBEGLDIGSA-N 338.340 4.177 30 40 EIEB N#Cc1ccc(-c2ccc(OCc3nnc(-c4ccco4)o3)cc2)cc1 9862819 WKLQEEWTVTWJRH-UHFFFAOYSA-N 343.342 4.447 30 40 EIEB C=CCN1C(=O)S/C(=C/c2ccc(-c3cccc(F)c3)o2)C1=O 16138349 DOPRHBOLQXOIQW-XNTDXEJSSA-N 329.352 4.308 30 40 EIEB CC(=O)/C(=N\Nc1ccccc1)SC#Cc1ccc(Cl)cc1 18192099 IQMCGAYKCFFOCE-LVZFUZTISA-N 328.824 4.397 30 40 EIEB Cc1nc(N)c(C#N)c(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1 34954071 BSPOEDFMMAQSPP-UHFFFAOYSA-N 330.347 4.086 30 40 EIEB C=CCSc1ccccc1NC(=O)N1CCC[C@@H](N2CCCC2)C1 48324791 KXXLSDHBMNJAGV-MRXNPFEDSA-N 345.512 4.057 30 40 EIEB C=CCOc1ccccc1CNC1CCN(Cc2ccccc2)CC1 58165455 QSEQKHZPTNAGFG-UHFFFAOYSA-N 336.479 4.006 30 40 EIEB C=C(C)CN(CC)C(=O)Nc1cccc(C[S@](=O)C(C)(C)C)c1 95397932 DDWBZCBIXAAMSE-HSZRJFAPSA-N 336.501 4.164 30 40 EIEB CC(C)(/C(O)=N/Cc1ccc(OC2CCCC2)nc1)c1ccccn1 330033241 YEPFGLXTENEYQL-UHFFFAOYSA-N 339.439 4.232 30 40 EIEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cccs1 409299955 WIARGKUIQSLONB-UHFFFAOYSA-N 337.448 4.388 30 40 EIEB CCN1C(=S)SC(=O)C1=C1C=C(C)N(Cc2ccco2)C(C)=C1 3252138 AQWLITYTSYRLNQ-UHFFFAOYSA-N 346.477 4.037 30 40 EIEB O=C1C(O)=C(CCCc2ccc3c(c2)CCC3)C(=O)c2ccccc21 4878240 FJNPNXDAXNOROS-UHFFFAOYSA-N 332.399 4.389 30 40 EIEB CCCCn1c(SCc2ccc(C#N)cc2)nc2ccccc2c1=O 6654260 SADAJDKXDCABMS-UHFFFAOYSA-N 349.459 4.361 30 40 EIEB CC(=O)/C(=N\Nc1ccccc1)Sc1nc2ccccc2s1 16138737 NTFJXISWHYXKDN-XDJHFCHBSA-N 327.434 4.403 30 40 EIEB CCOP(=O)(OCC)O/N=C\c1cccc(C(F)(F)F)c1 16951313 HIRUGYYIXBYUBE-SXGWCWSVSA-N 325.223 4.237 30 40 EIEB CN(Cc1ccco1)C(=O)Nc1cccc(Oc2ccc(C#N)cn2)c1 96422063 CFYUECQELWTJRO-UHFFFAOYSA-N 348.362 4.002 30 40 EIEB COC(=O)/C(=C/C(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 100563504 PUWKMMGTFVHNIR-PTNGSMBKSA-N 349.308 4.057 30 40 EIEB CCN(CC)c1ccc(/C=N/Nc2nc3ccccc3n2CC)cc1 408692075 CUZCAVLDHSGYEW-RCCKNPSSSA-N 335.455 4.348 30 40 EIEB CC[C@H](C)Oc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Cl 408911893 OUKGRQQPGYAUDK-FBRGWYAUSA-N 348.790 4.267 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2cccs2)C[C@@H]1c1ccc(C)cc1 203591 JWMOABHPEGOXNJ-VQIMIIECSA-N 340.444 4.376 30 40 EIEB O=C1C(=Cc2cc([N+](=O)[O-])c(Cl)cc2Cl)C(=O)c2ccccc21 478750 JNPPXCJYNJBXPG-UHFFFAOYSA-N 348.141 4.364 30 40 EIEB Fc1ccccc1/C=N/Nc1nc2ccccc2nc1C(F)(F)F 6322802 SKFRFRZDZGNKHS-ZVBGSRNCSA-N 334.276 4.234 30 40 EIEB C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(CC)cc2)n1 6748033 FYMZLTVVKBCGNV-UHFFFAOYSA-N 333.844 4.223 30 40 EIEB CC(C)n1ncc2c(C(=O)Nc3ccc(C#N)cc3)cc(C3CC3)nc21 8344546 FOHHVORBZSMWRT-UHFFFAOYSA-N 345.406 4.014 30 40 EIEB CCC/C(=N\OCC)C1=C(NC)C[C@H](C[C@H](C)SCC)CC1=O 19205043 SQEAOKOZEMBNFO-ARPNGITCSA-N 340.533 4.163 30 40 EIEB N#Cc1c(N)nc2c(c1-c1ccc(Cl)c([N+](=O)[O-])c1)CCCCC2 20289899 CUYJYNCVHGZGFS-UHFFFAOYSA-N 342.786 4.033 30 40 EIEB C=C(C)C/C=C(/COC[C@H](O)CN(CC)CC)[Si](C)(CC)CC 195805992 WKAOETGTAYRYKD-ZJYZBMPFSA-N 341.612 4.256 30 40 EIEB CCCCCCCCCNC(=O)C(=O)NCc1ccc(C(C)C)cc1 408706827 FMPVNRSFHWTPLN-UHFFFAOYSA-N 346.515 4.293 30 40 EIEB CCOc1cc2c(cc1/C=N\c1cccc(Br)c1)OCO2 409090568 RGJUUKRKYRIVHR-NVMNQCDNSA-N 348.196 4.327 30 40 EIEB Cc1cs/c(=N\N=C\c2ccccc2Cl)n1-c1ccccc1 4475526 KRFZAGJOWNNLTH-QPCLUCCGSA-N 327.840 4.435 30 40 EIEB CC1(C)CC(NC2CCC(C#N)(c3ccccc3)CC2)CC(C)(C)N1 7984360 PFKGHSMYYGEDKL-UHFFFAOYSA-N 339.527 4.289 30 40 EIEB COc1ccc(-c2csc(NC(=O)c3ccccc3)n2)cc1CC#N 9515495 QSIBABQWWHUBLF-UHFFFAOYSA-N 349.415 4.137 30 40 EIEB C=CCc1ccccc1OCc1ccc(C(=O)Nc2ccncc2)o1 28235469 PFFPBGQALVCCBP-UHFFFAOYSA-N 334.375 4.234 30 40 EIEB CCN(CC)C(=S)N/C(=N\c1ccccc1)c1ccc(C)cc1 36293432 JUCGBJPXEBQPPY-UHFFFAOYSA-N 325.481 4.290 30 40 EIEB N#Cc1cccc(C(=O)Nc2ccccc2NC(=O)C[C@H]2C=CCC2)c1 69699006 DNPHKJSOZXTHAU-HNNXBMFYSA-N 345.402 4.105 30 40 EIEB CCCCCCCCNC(=S)N1CCN(Cc2ccccc2)CC1 100339504 RUAZUVPVHZCFSD-UHFFFAOYSA-N 347.572 4.039 30 40 EIEB COc1ccc(C2=C(Nc3cccnc3)c3ccccc3C2=O)cc1 101093917 KAPAONNLZZQLHK-UHFFFAOYSA-N 328.371 4.267 30 40 EIEB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C#CCl 118924429 SCKRQJZQWRFQPI-OGNRNXDYSA-N 348.914 4.241 30 40 EIEB CCCC[C@@](C)(OC)C(=O)Nc1ccc(OCC(C)C)c(C#N)c1 225800377 BLUPYOPILGOSPM-LJQANCHMSA-N 332.444 4.127 30 40 EIEB COC(=O)c1cccc(/N=C/c2cc(C)n(-c3ccccn3)c2C)c1C 409243075 VGJLZRMDFSMKEU-YDZHTSKRSA-N 347.418 4.335 30 40 EIEB O=[N+]([O-])c1cccc(OCCC(F)(F)C(F)(F)C(F)(F)F)c1 1565673177 RFAHZHRTJQETHD-UHFFFAOYSA-N 335.175 4.197 30 40 EIEB Cc1ccc(NC(=O)[C@H](C#N)C(=O)c2ccc(C(C)(C)C)cc2)cc1 2631226 RDZPWHJANCMKNT-GOSISDBHSA-N 334.419 4.254 30 40 EIEB C/C(=N/Nc1nc(-c2ccc(Cl)cc2)cs1)C1=CC=C[C@H](N)C1 5274511 AZSIUQJQDRIFMQ-SYZMQFJCSA-N 344.871 4.465 30 40 EIEB COc1ccc(NC(=S)N/N=C2/C[C@H](C)CC(C)(C)C2)cc1OC 33734275 VJMZNRUUDGZZEH-SXPRPLFSSA-N 349.500 4.192 30 40 EIEB C=CCOC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 85346875 JZEOGYZKJIZESA-VMPITWQZSA-N 333.727 4.251 30 40 EIEB C=C(Cl)C[S@](=O)Cc1nc(-c2c(F)cccc2F)cs1 97164071 XYWBWSXKONKWOA-HXUWFJFHSA-N 333.812 4.090 30 40 EIEB CCC[C@](C)(OCC)C(=O)Nc1ccc(O[C@@H](C)CC)cc1C#N 225822541 XADINZGGRHWXDL-LIRRHRJNSA-N 332.444 4.269 30 40 EIEB O=C1CCCC2=C1[C@H](c1ccc(F)cc1)n1c(nc3ccccc31)N2 222573 QCUDLPRHYLFHFT-IBGZPJMESA-N 333.366 4.197 30 40 EIEB Nc1nnc(S[C@@H]2CCCCCCCCCC/C2=N/O)s1 5612841 ZXYWGXMGANRIGH-OTWJJXBCSA-N 328.507 4.326 30 40 EIEB C=CCOc1ccc(NC(=O)COc2ccc3ccccc3c2)cc1 8104259 WXUYSQMIMYQDND-UHFFFAOYSA-N 333.387 4.422 30 40 EIEB COc1cc(/C=N/N=C(\C)c2ccc(C)cc2C)cc(OC)c1OC 16911519 KRLKPVGXGNSUPE-LEPZWUDTSA-N 340.423 4.172 30 40 EIEB N#CC1CCN(C(=O)Nc2ccc(N3CCc4ccccc43)cc2)CC1 69660552 YEWQLQWOPSEBCZ-UHFFFAOYSA-N 346.434 4.148 30 40 EIEB O=C1/C(=N\c2cc(Cl)cc(Cl)c2)c2cccc3c2N1CCC3 101363697 FIFYPHPMLGYWIZ-HKWRFOASSA-N 331.202 4.407 30 40 EIEB C#C[C@]1(O)[C@@H]2CCC[C@]23[C@H](c2ccccc2)N(C)[C@H](c2ccccc2)[C@H]13 245240503 XRCHLKKSTVBVGS-PPOWDTIZSA-N 343.470 4.195 30 40 EIEB CC(=O)c1ccc(/N=C/c2cccn2-c2ccc(C(=O)O)cc2)cc1 408936842 PZSZKVSDUHMJAW-FYJGNVAPSA-N 332.359 4.129 30 40 EIEB C=CCNC(=S)NCC[C@@H]1[C@@H](c2c(C)[nH]c3ccccc23)C1(C)C 3764159 GOXUGZPZDXDYSW-QAPCUYQASA-N 341.524 4.256 30 40 EIEB C=C(C)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)o1 4313042 UZOFRBHEEZZUOK-RYUDHWBXSA-N 341.477 4.350 30 40 EIEB Oc1ccccc1/C=N/N=C\c1c[nH]c2ccc(Br)cc12 5030493 LOAJKPHBZHVNKK-ZERQYDHYSA-N 342.196 4.089 30 40 EIEB C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccccc1C 6234641 AWMGNGDVBDXQON-UHFFFAOYSA-N 349.459 4.415 30 40 EIEB N#CCOc1ccc(NC(=O)c2cc(Cl)sc2Cl)cc1 15766219 OSNZJTOXPPKENC-UHFFFAOYSA-N 327.192 4.210 30 40 EIEB C/N=c1\scc(-c2ccco2)n1/N=C/c1c(O)ccc2ccccc12 16035706 MBQBYBBKXDIRIM-YUVZERDRSA-N 349.415 4.081 30 40 EIEB O=[N+]([O-])c1ccc(/C=N/c2ccc3c(c2)[C@H](O)c2ccccc2-3)cc1 18117344 SXTTUQVREWTSAO-BCVDLATCSA-N 330.343 4.408 30 40 EIEB C=CCn1cnnc1S[C@H](C)C(=O)Nc1ccc([C@@H](C)CC)cc1 25253131 OCEWYIHLCIYKNW-UONOGXRCSA-N 344.484 4.097 30 40 EIEB N#CCCN(C(=O)Nc1cc(F)ccc1SCC(F)F)C1CC1 96435080 NIUBIMLPXPOEDI-UHFFFAOYSA-N 343.374 4.093 30 40 EIEB C=CCc1cc(C(=O)Nc2nnc(SC(C)C)s2)ccc1OC 225527731 CGKQZFDLABTPJC-UHFFFAOYSA-N 349.481 4.028 30 40 EIEB CC(C)COc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1 408591251 JFSNXQCBVXOVCO-YBFXNURJSA-N 328.368 4.180 30 40 EIEB COc1ccc(/C=C(/C(=O)c2ccccc2)C(=O)C(F)(F)F)cc1 409362451 VKHHKNRVXRWPDW-PTNGSMBKSA-N 334.293 4.093 30 40 EIEB NC(=O)c1cccc(/N=C/c2ccccc2OCc2ccccc2)c1 587400 RDBJRHBIDDFLDW-OEAKJJBVSA-N 330.387 4.115 30 40 EIEB Cn1nc(C(F)(F)F)c(C#N)c1Oc1cccc(C(F)(F)F)c1 1391324 VNLLCVXNJCUPRD-UHFFFAOYSA-N 335.207 4.122 30 40 EIEB Cc1ccc(-c2nc(C(=O)OCc3ccccc3C#N)cs2)cc1 5231449 SVQDHZGYPXMIOC-UHFFFAOYSA-N 334.400 4.347 30 40 EIEB C=C(C)COc1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)c1 8570572 VWWIOKNKEIGAQX-UHFFFAOYSA-N 326.352 4.110 30 40 EIEB CC(=O)/C(=N\Nc1ccc(Cl)cc1)C(=S)Nc1ccccc1 12564260 PGKXGTNQSKLIHV-HMMYKYKNSA-N 331.828 4.136 30 40 EIEB Oc1ccc(/C=N/c2ccccc2-c2nc3ccccc3[nH]2)c(O)c1 13119762 YRLJEEONIRTFQX-CIAFOILYSA-N 329.359 4.392 30 40 EIEB N#Cc1ccc(NC2C[C@H](C(F)(F)F)C[C@@H](C(F)(F)F)C2)nc1 25573189 LVWXWNONZRZBPW-NXEZZACHSA-N 337.267 4.275 30 40 EIEB COc1ccc(-c2cnc(SCC#N)n2-c2ccccc2C)cc1 44086719 JGXBZJLJJBWDKS-UHFFFAOYSA-N 335.432 4.472 30 40 EIEB CC(C)N(Cc1ccc(C#N)cc1)C(=O)Nc1ccc(N(C)C)cc1 66157312 YPXHHKUQOXRXMA-UHFFFAOYSA-N 336.439 4.067 30 40 EIEB COC1(C(=O)Nc2ccc(OC(C)C)cc2C#N)CCCCCC1 225806641 VLZFYXDVWWZIGA-UHFFFAOYSA-N 330.428 4.023 30 40 EIEB Fc1ccccc1/N=C\c1ccccc1I 408551989 QPHUYJCMWREFJC-SXGWCWSVSA-N 325.124 4.181 30 40 EIEB O=C1CCCC2=C1[C@@H](c1cccnc1)c1c(ccc3ncccc13)N2 108705 RUDCCLIPHPGVJJ-IBGZPJMESA-N 327.387 4.194 30 40 EIEB CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)C[C@H]2c1cccnc1 1079473 IUSJMBYQMNDUPV-KRWDZBQOSA-N 346.430 4.245 30 40 EIEB C=C(C)CSc1nnc(-c2cccnc2)n1-c1ccccc1F 2624720 NREQGVVRHPRVEN-UHFFFAOYSA-N 326.400 4.137 30 40 EIEB O=C(O)c1cc(N/N=C/c2ccc(OC(F)F)cc2)ccc1Cl 4925535 RPAMUMFINHACIX-UFWORHAWSA-N 340.713 4.086 30 40 EIEB O=C(/C=C/c1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(F)c1 7586436 LEBURBKFSBSDPA-FPYGCLRLSA-N 345.801 4.212 30 40 EIEB C=CCOc1ccc(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2)cc1 8496867 VQCWNIKANNISTL-INIZCTEOSA-N 325.408 4.274 30 40 EIEB COc1ccc(/C=N/n2c(-c3ccc(Cl)cc3)csc2=N)cc1 12566512 QYDSCVOCBBMPEK-LWYHJQHVSA-N 343.839 4.240 30 40 EIEB CC(=O)Nc1sc(N/N=C\c2ccccc2)nc1-c1cccs1 31906030 TWVZIGRMMWBHBP-YVLHZVERSA-N 342.449 4.276 30 40 EIEB C=C(C)CN(CC)C(=O)c1ccccc1C(=O)c1ccc(F)cc1 32753448 UNNLKLWPCROBRG-UHFFFAOYSA-N 325.383 4.095 30 40 EIEB CCCCCCCCCCS(=O)(=O)N/N=C/c1ccc(F)cc1 98001421 CKVMPQLRNHNNIH-XDJHFCHBSA-N 342.480 4.220 30 40 EIEB CCCCCCCn1c(=N)n(CC(=O)c2ccco2)c2ccccc21 100559272 GAIRREYVAQANTA-UHFFFAOYSA-N 339.439 4.369 30 40 EIEB O=[N+]([O-])c1cccnc1N/N=C/c1ccccc1OCc1ccccc1 409069366 CROLJBZQCUKLSX-FYJGNVAPSA-N 348.362 4.015 30 40 EIEB C=CCN1C(=O)/C(=C\c2ccc(O[C@@H](C)CC)cc2)SC1=S 409342536 FOKNIDIETFZTAL-YGRGUWMTSA-N 333.478 4.251 30 40 EIEB C[C@@H]1CCc2c(sc(NC(=O)c3cccc(F)c3F)c2C#N)C1 484158 QGSNKRHSQSWXEB-SECBINFHSA-N 332.375 4.275 30 40 EIEB C=CC[n+]1c(-c2ccccc2)csc1Nc1cccc(C(=O)O)c1 4866811 ZYKBTLRGDYIPLM-UHFFFAOYSA-O 337.424 4.330 30 40 EIEB C=CCn1c(SCC(=O)c2ccc3ccccc3c2)nnc1C1CC1 9390056 HHBZXPAHAPIKCR-UHFFFAOYSA-N 349.459 4.470 30 40 EIEB C=CCOc1ccc(C(=O)NCCSc2ccc(C)cc2)cc1 13847304 VLADRXMGLBKCJR-UHFFFAOYSA-N 327.449 4.082 30 40 EIEB Cc1ccc(Cl)cc1/N=C1/C(=O)Nc2ccc(Br)cc21 13902920 PUMPJIHJBCNVQR-UHFFFAOYSA-N 349.615 4.484 30 40 EIEB Brc1cc(/C=N/Cc2ccccc2)oc1N1CCCC1 59678322 DLOZNGVKCBWXPU-LDADJPATSA-N 333.229 4.261 30 40 EIEB COCc1cccc(NC(=O)N(Cc2ccc(C#N)cc2)C(C)C)c1 66159224 PXSLDKPFHHRIFB-UHFFFAOYSA-N 337.423 4.147 30 40 EIEB Cn1ccc2c(C(=O)[C@@H](C#N)c3ccc(C(F)(F)F)cn3)cccc21 76020284 PIVRHWGLUZMBTJ-AWEZNQCLSA-N 343.308 4.082 30 40 EIEB CSCc1cc(C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)ccc1F 80252189 OXPCPQXMMWBAEP-CYBMUJFWSA-N 339.395 4.055 30 40 EIEB N#CCOc1ccc(NC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1 102198585 WFWBFCSSIGFNPC-CXTCDGGRSA-N 344.842 4.105 30 40 EIEB COc1cc2c(cc1/C=N\c1ccc(Br)c(C)c1)OCO2 409103256 VOPCWNZFHLNKET-LSCVHKIXSA-N 348.196 4.245 30 40 EIEB O=C1CCCC2=C1[C@H](c1ccccn1)c1c(ccc3ncccc13)N2 54408 FXRXACSTZZSUAJ-OAQYLSRUSA-N 327.387 4.194 30 40 EIEB N#Cc1c(Nc2ccccc2)sc(C(=O)c2cccs2)c1N 808879 FPOZQNQWQAFEAN-UHFFFAOYSA-N 325.418 4.238 30 40 EIEB COc1cc(/N=C\c2cc(Cl)ccc2O)c(OC)cc1Cl 5291468 RCQOXPDGDOZNLS-LSCVHKIXSA-N 326.179 4.467 30 40 EIEB CC(=O)Nc1ccc(NCc2ccc(C#N)cc2)c(C(F)(F)F)c1 12546196 OPWSPFGWUAUQCQ-UHFFFAOYSA-N 333.313 4.148 30 40 EIEB C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=Cc5oncc5C[C@]4(C)[C@@H]3CC[C@@]21C 12660414 POZRVZJJTULAOH-HCWGXPEJSA-N 337.463 4.221 30 40 EIEB biogenic C/C(=N\O[C@H](C)C(=O)N(C)c1ccccc1)c1cc2ccccc2o1 14318500 HFYJITHZCHLWHC-HFITWMCCSA-N 336.391 4.225 30 40 EIEB COCc1cc(C)nc(N/N=C/c2cccc(Cl)c2Cl)c1C#N 33957534 WCWGXXRMVAZHOH-DNTJNYDQSA-N 349.221 4.161 30 40 EIEB CCC(NCc1ccccc1)=C1C(=O)CC(c2ccccc2)CC1=O 102969741 CBBCVIYCUAIAIM-UHFFFAOYSA-N 333.431 4.156 30 40 EIEB C=CCSc1ccccc1C(=O)Nc1cc([N+](=O)[O-])ccc1C 219806317 ZFZHYRXNNUBZNH-UHFFFAOYSA-N 328.393 4.434 30 40 EIEB C=CCN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1cccs1 225131796 NDLQRCHIFDVSLA-UHFFFAOYSA-N 327.858 4.091 30 40 EIEB CCO[C@](C)(CC(C)C)C(=O)Nc1ccc(OCC(C)C)cc1C#N 225820735 FRSHFXDLRUWFNF-HXUWFJFHSA-N 346.471 4.373 30 40 EIEB Oc1ccccc1NCCC(F)(F)C(F)(F)C(F)(F)C(F)F 1083811854 ZBYNSVPUEUCBDA-UHFFFAOYSA-N 337.210 4.365 30 40 EIEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc4ccccc4n32)cc1 222553 OFNWKPNBXDOOHX-FQEVSTJZSA-N 345.402 4.067 30 40 EIEB N#Cc1c(NC(=O)/C=C/c2ccc(F)cc2)sc2c1CCCC2 1930537 GKGWMSQDEHCONB-JXMROGBWSA-N 326.396 4.290 30 40 EIEB CCO[P@](=O)(CCCCCC#N)Oc1ccc([N+](=O)[O-])cc1 2036502 QJFQGFAXABZDDG-JOCHJYFZSA-N 326.289 4.287 30 40 EIEB Cc1cccc(C)c1NCc1nnc(SCC#N)n1-c1ccccc1 4957072 GCIWSXBYYLVCFF-UHFFFAOYSA-N 349.463 4.112 30 40 EIEB N#Cc1ccsc1NC(=O)c1ccccc1COc1ccccc1 7989632 JRCPJYDTYUCUOU-UHFFFAOYSA-N 334.400 4.451 30 40 EIEB N#CC1CCN(C(=O)Nc2ccccc2SC2CCCC2)CC1 69568731 JRVZVZQGSZWPQX-UHFFFAOYSA-N 329.469 4.489 30 40 EIEB Oc1ccc2ccccc2c1/C=N/c1ccc(N2CCOCC2)cc1 100341405 QAWUZCAQPFUKTP-PXLXIMEGSA-N 332.403 4.133 30 40 EIEB CSc1ccc(C)c(C(=O)[C@@H](C#N)C(=O)c2ccc(C)s2)c1 102763748 YLGVFRJQLKQFRB-CQSZACIVSA-N 329.446 4.292 30 40 EIEB C[C@]12C/C(=C\O)C(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O 118921039 ICMWWNHDUZJFDW-IOYQZSKESA-N 332.484 4.401 30 40 EIEB in-vitro Cc1ccccc1COc1ccc(C#N)cc1I 216812063 BFMBAIPUZXRTEB-UHFFFAOYSA-N 349.171 4.050 30 40 EIEB C=CCNC(=O)c1ccc(OCC)c(COc2ccc(C)c(C)c2)c1 224617707 MZGQIJUKKCVKAD-UHFFFAOYSA-N 339.435 4.197 30 40 EIEB CCn1c(N/N=C/c2ccc(Br)cc2)nc2ccccc21 408692810 VYXMGUSSFNTDDO-WOJGMQOQSA-N 343.228 4.265 30 40 EIEB C=CCOc1ccc(CN(C)[C@H](C)C(=O)Nc2cccc(C)c2)cc1 3491696 HQKLOTGDMRWIDO-QGZVFWFLSA-N 338.451 4.019 30 40 EIEB O=[N+]([O-])c1cccc(-c2csc(N/N=C/[C@H]3CC=CCC3)n2)c1 4950106 GJPORIPLTWWJBY-VAKHEIKFSA-N 328.397 4.472 30 40 EIEB Cc1csc(SCC(=O)c2cn(CCC#N)c3ccccc23)n1 6534310 XCJGPITWJSRNLL-UHFFFAOYSA-N 341.461 4.295 30 40 EIEB N#Cc1ccc(-c2csc(NC(=O)CCc3ccsc3)n2)cc1 6881273 BQGGMUHLZQHFMP-UHFFFAOYSA-N 339.445 4.315 30 40 EIEB CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1/N=C/N(C)C 7779513 SITAORDGMWOECX-YBFXNURJSA-N 330.453 4.430 30 40 EIEB CN(Cc1ccccc1O)C(=O)c1ccccc1-c1ccccc1C#N 53915488 WJFSOXKWLFLLNZ-UHFFFAOYSA-N 342.398 4.203 30 40 EIEB CC[C@](C)(NC(=O)Nc1ccc(C(C)(C)C#N)cc1)c1nccs1 96417952 ZEAUHIAWJBGTRS-SFHVURJKSA-N 342.468 4.391 30 40 EIEB C#C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1N(C)C 118924249 ZOWVLJRMRYFRHP-INACUINTSA-N 339.523 4.308 30 40 EIEB C=CCOc1cccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)c1 225474257 GEYXTGQBJCGJPD-ZDUSSCGKSA-N 330.428 4.438 30 40 EIEB C#CCN1C(=O)S/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C1=O 409060258 YVPORYCHRAVFTD-XNTDXEJSSA-N 343.791 4.270 30 40 EIEB Cc1cccc(N=C(Nc2cccc(C)n2)Nc2cccc(C)n2)n1 1571151 BDCZMSSPADRVBZ-UHFFFAOYSA-N 332.411 4.009 30 40 EIEB N#Cc1ccccc1OCC(=O)N(c1ccccc1)C1CCCCC1 5830100 MGPPLCXGNNESNS-UHFFFAOYSA-N 334.419 4.303 30 40 EIEB CN(C)c1ccc(-c2c(C#N)c(N)c(C#N)c3c2CCCCC3)cc1 16186514 YPMZSENGPQIHCS-UHFFFAOYSA-N 330.435 4.014 30 40 EIEB Cc1ccc(/N=C2/C(=O)Nc3ccc(Br)cc32)cc1Cl 17988538 NVKMBCYRXCTBPM-UHFFFAOYSA-N 349.615 4.484 30 40 EIEB N#Cc1c(NC[C@@H]2CCCO2)nc(-c2ccccc2)c2c1CCCC2 20589487 JBBZUNGXFWVKHJ-INIZCTEOSA-N 333.435 4.090 30 40 EIEB Cc1cccc(-c2nc(CC(=O)Nc3sccc3C#N)cs2)c1 25910393 GBVKECRXXNXFTL-UHFFFAOYSA-N 339.445 4.233 30 40 EIEB COc1ccc(NC(=S)N/N=C2\C[C@H](C)CC(C)(C)C2)cc1OC 33043992 VJMZNRUUDGZZEH-XGERHETISA-N 349.500 4.192 30 40 EIEB CCCc1nc(C)c(C(=O)[C@@H](C#N)c2nc3ccccc3o2)s1 54736607 JRDGLWSXOTWHFR-LLVKDONJSA-N 325.393 4.035 30 40 EIEB C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21CCC(=O)O1 58482525 XFDFDWJXWMKQGW-LHZXLZLDSA-N 340.463 4.370 30 40 EIEB Cc1ccc(Cl)cc1NC(=O)CSCc1ccc(C#N)cc1 58689361 GWWXTSVMHATEQK-UHFFFAOYSA-N 330.840 4.392 30 40 EIEB CCC(NCCc1ccccc1)=C1C(=O)CC(c2ccccc2)CC1=O 100551744 QRIKCZVNNMYTLE-UHFFFAOYSA-N 347.458 4.199 30 40 EIEB CCc1ccc(/N=C/c2ccc(OCC(=O)OC(C)C)cc2)cc1 409187260 OCYYKGASTGDIDT-FYJGNVAPSA-N 325.408 4.330 30 40 EIEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2ccccc2)n1 49759 MWPCBJICDKVVBM-UHFFFAOYSA-N 336.338 4.256 30 40 EIEB Cc1ccc(CSc2nncn2/N=C/c2cccc(Cl)c2)cc1 147655 YKMGGOUMRXPHPD-KEBDBYFISA-N 342.855 4.414 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C/c2cccc3ccccc23)c([N+](=O)[O-])c1 5669574 YBLIXGCZBADMMH-WOJGMQOQSA-N 336.307 4.102 30 40 EIEB Cc1ccsc1/C=C/C(=O)c1c(C)nn2c3ccccc3n(C)c12 8343240 YXOWAXSPVXIRGV-CMDGGOBGSA-N 335.432 4.400 30 40 EIEB C=CCN(c1c(C)cc(C)cc1C)S(=O)(=O)c1ccc(OC)cc1 224863729 UXCSLLIPEOZBCY-UHFFFAOYSA-N 345.464 4.002 30 40 EIEB N#Cc1ccccc1CO/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 408593064 OQZQFUWBQRXTEH-CIAFOILYSA-N 347.330 4.277 30 40 EIEB COc1c(Cl)cc(/C=N/OCc2ccccc2C#N)cc1Cl 408595433 WURXPEWJOWSNOP-AWQFTUOYSA-N 335.190 4.424 30 40 EIEB N#Cc1cccc(CN2CCCC[C@@H]2c2nnc(C3CCC3)o2)c1F 588211837 IYPZOLWKQJRFMY-MRXNPFEDSA-N 340.402 4.075 30 40 EIEB O[C@](CC#CCN1CCCCCC1)(c1ccccc1)C1CCCC1 1827541 JMKGTANZMBGADG-JOCHJYFZSA-N 325.496 4.334 30 40 EIEB C=CCN1C(=O)CS/C1=N/N=C(\C)c1ccc(-c2ccccc2)cc1 4492429 RTQPNNPNCIRKFL-XYKDRVBHSA-N 349.459 4.195 30 40 EIEB Cc1nc(COc2ccccc2C(=O)Nc2cccc(C#N)c2)cs1 7921098 RUUUZAWYERYDLZ-UHFFFAOYSA-N 349.415 4.155 30 40 EIEB Cc1oc(-c2ccccc2)nc1CO/N=C(/N)c1ccc(Cl)cc1 25150718 LWUFMRJXISDSIB-UHFFFAOYSA-N 341.798 4.141 30 40 EIEB Oc1ccc(Br)cc1/C=N/Cc1ccc(F)cc1F 44835646 JYXVRZOGPUCQBY-QGMBQPNBSA-N 326.140 4.052 30 40 EIEB COc1ccc(C[C@H](C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1 57525052 LABJGRYIBZFCQI-CYBMUJFWSA-N 348.324 4.035 30 40 EIEB N#Cc1ccsc1NC(=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F 84502131 NXPCCEHZZJGEPA-NWDGAFQWSA-N 336.338 4.381 30 40 EIEB CSc1ccc(NC(=O)N(CCC#N)CCC(F)(F)F)cc1F 88391062 IUYWHECMZQBEQG-UHFFFAOYSA-N 349.353 4.248 30 40 EIEB CCOc1ccc(NC(=O)C2(OCC)CCCCCC2)c(C#N)c1 225830759 UFLORCIHERNHEN-UHFFFAOYSA-N 330.428 4.025 30 40 EIEB COC(=O)[C@H](Cc1c[nH]c2ccccc12)/N=C/c1ccccc1Cl 408738574 SJSLCPQJKVLPTF-QPHXDFOYSA-N 340.810 4.025 30 40 EIEB COc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(Br)s1 95341 VAZAIBKKYFPTCE-VGOFMYFVSA-N 341.186 4.178 30 40 EIEB O=C(O/N=C/c1ccc(Cl)c(Cl)c1)c1cccnc1Cl 165105 AAWVVZYMMAEGKB-CNHKJKLMSA-N 329.570 4.233 30 40 EIEB C#CCN1C(=O)S/C(=C\c2cccc(Oc3ccccc3)c2)C1=O 979975 JEHKALOWZYBRPD-LGMDPLHJSA-N 335.384 4.148 30 40 EIEB N#C[C@@H](c1ccc(N2CCCC2)nn1)c1ccc(Cl)cc1Cl 1401098 RVTOCVNXLLKJQV-CYBMUJFWSA-N 333.222 4.039 30 40 EIEB C=CCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 1696782 PKPWHWSEFOJGEV-UHFFFAOYSA-N 343.977 4.341 30 40 EIEB CCN(CC)C(=O)c1cn(CCC#N)nc1-c1ccc2ccccc2c1 4516872 JPELQPOFLNSWDZ-UHFFFAOYSA-N 346.434 4.099 30 40 EIEB N#Cc1cccc(CSc2nc(NC3CC3)c3ccccc3n2)c1 6551135 DBRVEMLVBYJJKL-UHFFFAOYSA-N 332.432 4.368 30 40 EIEB Cc1sc(NC(=O)CSc2nc3ccccc3o2)c(C#N)c1C 12567938 MZCMUERFQVLZRH-UHFFFAOYSA-N 343.433 4.109 30 40 EIEB N#Cc1ccc(NCc2ccc(-c3nc4ccccc4s3)o2)nc1 12777918 XJRDFLGLCXSUFL-UHFFFAOYSA-N 332.388 4.435 30 40 EIEB Cc1ccc(-c2c(C)sc(NC(=O)CCC(=O)O)c2C#N)cc1C 17071532 LEJXWZBIQOGDBB-UHFFFAOYSA-N 342.420 4.015 30 40 EIEB Cc1nn(-c2ccccc2)c(CSc2nc3ccccc3o2)c1C#N 18186537 QIVMDLILRWBJJK-UHFFFAOYSA-N 346.415 4.486 30 40 EIEB Cc1ccc(C(=O)[C@@H](C#N)c2nc3ccccc3n2C(F)F)cc1F 41557878 XBJFGALKPRPLQF-GFCCVEGCSA-N 343.308 4.369 30 40 EIEB CC(=O)Nc1cc(Cl)c2nc(NN=C(C)C)sc2c1Cl 72228997 RLJKUFSWNDQWPK-UHFFFAOYSA-N 331.228 4.369 30 40 EIEB CC[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)COc1ccc(C#N)cc1 72277191 CQHLIKHSVVFTQR-LEWJYISDSA-N 348.446 4.122 30 40 EIEB CCOc1ccc(/C=C/C(=O)c2ccc(OC)cc2)c(OCC)c1 102287442 FFOCKOULTXABHS-UKTHLTGXSA-N 326.392 4.389 30 40 EIEB O=C1Nc2ccc(Cl)cc2/C1=N/Nc1cc(Cl)cc(Cl)c1 223740592 JOPIINVSAYASPL-UHFFFAOYSA-N 340.597 4.415 30 40 EIEB CCCCCCCNS(=O)(=O)c1ccc2c3c(cccc13)CC2 226862016 IOBAWGIZTRRZAT-UHFFFAOYSA-N 331.481 4.187 30 40 EIEB Cc1ccc(CNc2oc(COc3ccc(F)cc3)nc2C#N)cc1 108097 BVBWMFSNWUUZTK-UHFFFAOYSA-N 337.354 4.185 30 40 EIEB C=CCN1C(=O)/C(=C\c2ccc(O)cc2)S/C1=N/c1ccccc1 4466315 RSNJMOWLEPNASJ-SXXHPKIYSA-N 336.416 4.182 30 40 EIEB N#Cc1ccccc1OCC(=O)Nc1ccc(Oc2ccccc2)cc1 4847017 RAUXYTPZYBAERW-UHFFFAOYSA-N 344.370 4.368 30 40 EIEB C/N=c1\scc(-c2ccc(C)c(C)c2)n1/N=C(\C)c1cccnc1 4985197 BGZQOVGRIKBUJQ-CTAHQKQISA-N 336.464 4.031 30 40 EIEB COc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O 5215984 DXEJNBHBCBFTJX-NVNXTCNLSA-N 331.165 4.074 30 40 EIEB biogenic Cc1cccc(N/N=C2\C=NN=C2c2ccc(Br)cc2)c1 100146683 WQGWQTOLYUFLJO-HMMYKYKNSA-N 341.212 4.014 30 40 EIEB Cc1cc(N2CCCC2)c(F)cc1/C=N\c1ccc([N+](=O)[O-])cc1 108320985 GXSYAEQXCYKOSI-NDENLUEZSA-N 327.359 4.393 30 40 EIEB C=CCCOc1cccc(NC(=O)c2ccncc2C(F)(F)F)c1 225744505 DSBVBBOQOUHYNG-UHFFFAOYSA-N 336.313 4.308 30 40 EIEB COc1ccc(Oc2c(N)cc(C#N)n2Cc2ccc(C)cc2)cc1 225884632 OSVXRZLOQKJCLZ-UHFFFAOYSA-N 333.391 4.100 30 40 EIEB N#Cc1ccc(Oc2ccccc2N2C(=O)c3ccccc3C2=O)cc1 245315 NKDSXFJTJMAZCC-UHFFFAOYSA-N 340.338 4.151 30 40 EIEB C/C(=N\n1c(C)cc(C)c(C#N)c1=O)c1ccc(-c2ccccc2)cc1 4523851 YFCHWBMJAKHQDD-JJIBRWJFSA-N 341.414 4.276 30 40 EIEB CCOc1ccc(CN(C)/C(S)=N\Cc2ccc(OC)cc2)cc1 8694151 JXODNTVETCVODE-UHFFFAOYSA-N 344.480 4.012 30 40 EIEB N#Cc1ccc(-c2ccco2)nc1SCC(=O)c1ccc(F)cc1 12250993 RPOFRJZOGWZQTG-UHFFFAOYSA-N 338.363 4.327 30 40 EIEB C(=N\N1CCCCCC1)\c1ccc(/C=N\N2CCCCCC2)cc1 31666731 ANQWTYGPWQLCOZ-SVJWQLCWSA-N 326.488 4.106 30 40 EIEB N#Cc1cn(CCOc2ccccc2)c2ccc(Br)cc12 59109380 MLRRNKHGLDLOPY-UHFFFAOYSA-N 341.208 4.354 30 40 EIEB CCCOC1(C(=O)Nc2ccc(O[C@@H](C)CC)cc2C#N)CCCC1 225850824 ORRARSMVJVQUDG-HNNXBMFYSA-N 344.455 4.413 30 40 EIEB CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2C)NC(=O)N1 6046325 PTHMJOWYQPCCAE-KRWDZBQOSA-N 340.810 4.159 30 40 EIEB COc1ccc([C@H]2CCCN2Cc2ccc(C#N)cc2F)c(OC)c1 11439954 LBJGMAAVPFZXHT-LJQANCHMSA-N 340.398 4.052 30 40 EIEB C=C(Cl)CN(C(=O)Cc1c(C)noc1C)[C@@H]1CCc2ccccc21 69570697 ZPRVAWMRTDSKHE-GOSISDBHSA-N 344.842 4.103 30 40 EIEB C[C@H]1CCN(C(=O)Nc2cccc(COc3ccc(CC#N)cc3)c2)C1 79335613 QMBTXRYMOBGQID-INIZCTEOSA-N 349.434 4.205 30 40 EIEB Cc1ccc2c(c1)O[C@@H](C)CN2C(=O)c1cccc(SCC#N)c1 79650471 ZPYIIWWWJBCXIP-AWEZNQCLSA-N 338.432 4.038 30 40 EIEB COC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3ccccc3)c2C)cc1 408591940 WORHJGCHSKVTLM-HYARGMPZSA-N 347.418 4.327 30 40 EIEB COc1ccc(/N=C/c2ccc(N3CCOCC3)cc2C)cc1Cl 409087765 JVNKUYOPBSLIIE-FYJGNVAPSA-N 344.842 4.244 30 40 EIEB O=C1CCCC2=C1[C@@H](c1ccsc1)CC(=O)N2c1ccc(F)cc1 109260 KIETWZHLXZRZGX-OAHLLOKOSA-N 341.407 4.415 30 40 EIEB C/N=C1/S/C(=C\c2cc(C)n(C3CCCCC3)c2C)C(=O)N1C 4680014 ZAIYEEOAEFREQI-QOOZPXINSA-N 331.485 4.142 30 40 EIEB COc1ccc2cc(/C=C/C(=O)c3ccc4c(c3)OCO4)ccc2c1 5129192 CJSWAMSULCBRNG-FPYGCLRLSA-N 332.355 4.473 30 40 EIEB COc1cc(C#N)ccc1O[C@@H](C)C(=O)Nc1cccc2ccccc12 5629781 FLGJKSGCZBMKCA-AWEZNQCLSA-N 346.386 4.126 30 40 EIEB COC(=O)c1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1 5719962 GZCKWYNYLPVNMM-NYYWCZLTSA-N 345.192 4.132 30 40 EIEB CC1=C(C(=O)c2ccccc2)[C@H](c2ccccc2Cl)NC(=S)N1 5782271 NJQLAPGWKFYXFR-INIZCTEOSA-N 342.851 4.016 30 40 EIEB C#CCN1C(=O)S/C(=C\c2cc(C(C)C)c(OCC)cc2C)C1=O 12411324 LBTDQGSMWDZLGA-BOPFTXTBSA-N 343.448 4.187 30 40 EIEB N#Cc1c(-c2ccc(Cl)cc2)c2c([nH]c1=O)-c1ccccc1OC2 13657821 ORBJBHORENRNCH-UHFFFAOYSA-N 334.762 4.126 30 40 EIEB CC[C@H](C)Oc1c(/C=N\Nc2ccc([N+](=O)[O-])cc2)cccc1OC 16610350 IZUJJALXEAHIIZ-QXGSTRBFSA-N 343.383 4.227 30 40 EIEB N#C[C@]12CCCC[C@@H]1C[C@H]1CCCC[C@]1(C#N)N2Cc1cccnc1 36003820 CQUGUAYZDBOGML-XRXFAXGQSA-N 334.467 4.192 30 40 EIEB C=CCOc1ccc(NC(=O)[C@H](C)Sc2ccc(OC)cc2)cc1 44842082 BNJPJGINBIPPCP-AWEZNQCLSA-N 343.448 4.379 30 40 EIEB N#Cc1c(CSc2nc3cc(F)c(F)cc3[nH]2)cn2ccccc12 84606668 HDZOPGPGPXVODY-UHFFFAOYSA-N 340.358 4.258 30 40 EIEB Cc1[nH]c2ccccc2c1C(=O)[C@H](C#N)C(=O)/C=C/c1cccc(F)c1 103483201 XAFZMXLIVBJLIC-OAGJVSPASA-N 346.361 4.220 30 40 EIEB CCCCCn1nc(OCc2cccc3ccccc23)c(C#N)c1N 225836611 ZMGYFFFJYMZYCF-UHFFFAOYSA-N 334.423 4.259 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2ccco2)C[C@@H]1c1ccc(CC)cc1 428098 AHWDGCDFAHQUDG-YLJYHZDGSA-N 338.403 4.161 30 40 EIEB C=CCNC(=S)NCC[C@H]1[C@@H](c2c(C)[nH]c3ccccc23)C1(C)C 3764161 GOXUGZPZDXDYSW-YJBOKZPZSA-N 341.524 4.256 30 40 EIEB C=CCOc1ccc(NC(=O)[C@H](CC)Oc2cccc(C)c2)cc1 14039211 JMZOGSLCUGNWPM-IBGZPJMESA-N 325.408 4.356 30 40 EIEB Cc1ccccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 33736534 MQRBJAWANHDNTA-HZHRSRAPSA-N 339.398 4.254 30 40 EIEB C=CCc1cc(OC)c(O)c([C@@H](C)Cc2ccc3c(c2)OCO3)c1 49181115 ASUIJWWJFVZGGG-ZDUSSCGKSA-N 326.392 4.204 30 40 EIEB biogenic,in-vitro Cc1ccc(CNC(=O)CSc2ccc(Cl)cc2C#N)cc1F 75109006 AAERIBGALHBHIO-UHFFFAOYSA-N 348.830 4.068 30 40 EIEB COc1c(Cl)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1Cl 83320487 GGSUCBNZDSALBP-IUXPMGMMSA-N 340.166 4.356 30 40 EIEB Cc1c(C(=O)N[C@H](C#N)c2ccccc2F)cccc1-c1ccccn1 96484642 UKTMTDFWKSUGQY-HXUWFJFHSA-N 345.377 4.191 30 40 EIEB CCCCC[C@@](C)(OCC)C(=O)Nc1ccc(OCC)c(C#N)c1 225827200 CLQULUNNYMSVBB-LJQANCHMSA-N 332.444 4.271 30 40 EIEB CCCO[C@@](C)(CCC)C(=O)Nc1ccc(OC(C)C)c(C#N)c1 225842591 XDNJPWHRLQTGAX-IBGZPJMESA-N 332.444 4.269 30 40 EIEB CC(C)(C)C(=O)OC1=C(Sc2ccccc2[N+](=O)[O-])C(=O)CCC1 3216882 HQISVUSYTPUANC-UHFFFAOYSA-N 349.408 4.241 30 40 EIEB CC(C)c1ccccc1-n1c(S[C@@H](C)C#N)nnc1-c1cccnc1 4827937 BUJZVOPXMBVEEW-AWEZNQCLSA-N 349.463 4.457 30 40 EIEB Cc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccs2)cc1 4987366 GXVNNANKMAUPMG-HUUCEWRRSA-N 337.444 4.061 30 40 EIEB Cc1ccc(S(=O)(=O)O/N=C2\CCC\C2=C/c2ccccc2)cc1 5887953 VHBRMOOAPJMGDU-QQHRXTFHSA-N 341.432 4.324 30 40 EIEB S=C(N/N=C/c1ccc(-c2ccccc2)cc1)Nc1cccnc1 6346575 GRYLXYHTPDTCOV-FYJGNVAPSA-N 332.432 4.069 30 40 EIEB N#Cc1cccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)c1 7268448 BAXMTUXMGKVJEH-UHFFFAOYSA-N 347.399 4.124 30 40 EIEB C=CCNc1oc(-c2ccc(COc3ccccc3C)o2)nc1C#N 12419019 MUYJPFNXJGIMKT-UHFFFAOYSA-N 335.363 4.292 30 40 EIEB N#CCSc1ccccc1NC(=O)CNc1cccc(Cl)c1 13003034 WNTMFOVNVJMKLL-UHFFFAOYSA-N 331.828 4.006 30 40 EIEB O=C(Oc1oc(-c2ccco2)nc1/C=N/c1ccccc1)c1ccoc1 13116036 YEUSDDRDTZYOCG-RGVLZGJSSA-N 348.314 4.497 30 40 EIEB O=[N+]([O-])c1cccc(/C=N\N=C2c3ccccc3-c3ccccc32)c1 16921059 RBZUVJDUKJDKBE-BKUYFWCQSA-N 327.343 4.447 30 40 EIEB Cc1ccc(O[C@@H](C)/C(O)=N/c2nc(-c3ccc(C)cc3)n[nH]2)cc1 16965076 HMRYSOTVVVUECW-AWEZNQCLSA-N 336.395 4.144 30 40 EIEB O=C(O)c1ccccc1/C=N/Nc1nc(Cl)c(Cl)cc1Cl 58278367 HCFWBXFKBBUBDM-UBKPWBPPSA-N 344.585 4.186 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccsc2)C[C@H]1c1ccccc1C 69374922 ISCUIQDCCXSTCF-HKUYNNGSSA-N 340.444 4.376 30 40 EIEB C=C(C)CSc1nnc(N2C[C@@H](C)C[C@H](C)C2)n1Cc1ccco1 71794092 TZTOSRGGKMLMSL-GJZGRUSLSA-N 346.500 4.070 30 40 EIEB C=CCNC(=O)c1ccc(OCC)c(COc2cc(C)cc(C)c2)c1 224529185 SSCWITNXCYZFRP-UHFFFAOYSA-N 339.435 4.197 30 40 EIEB CCCOc1ccc(NC(=O)[C@](C)(CCC)OCCC)c(C#N)c1 225842824 LGEMOERNXBRSMT-IBGZPJMESA-N 332.444 4.271 30 40 EIEB CCn1c(N/N=C/c2c(C)n(C)c3ccccc23)nc2ccccc21 408692260 IQZRLMLDJJBOLG-FYJGNVAPSA-N 331.423 4.302 30 40 EIEB C=C[C@H](C)N1C(=O)S/C(=C\c2ccc(N3CCCCC3)cc2)C1=O 408961112 RCKQPZUZFOVEEW-ZSRMJVKVSA-N 342.464 4.288 30 40 EIEB C=CCC[C@H]([C@H](OC)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 2074662 HXNAVZIYCCBMGV-WOJBJXKFSA-N 344.476 4.491 30 40 EIEB O=C(O)CCCCCCCCC#CC#CCCCC[n+]1ccccc1 3218509 WXXUJXQUQWGZHT-UHFFFAOYSA-O 340.487 4.357 30 40 EIEB CCN(C(=O)COc1ccccc1C#N)c1cccc2ccccc12 3344160 PFWNNODKFBBLON-UHFFFAOYSA-N 330.387 4.143 30 40 EIEB C(=N/N(Cc1ccccc1)c1ccccc1)\c1ccc2c(c1)OCO2 4925869 GOZHYTDAFFITRS-HYARGMPZSA-N 330.387 4.456 30 40 EIEB N#CCOc1ccc(NC(=O)c2ccc(SC(F)F)cc2)cc1 10999211 YRSULBZBTPESKF-UHFFFAOYSA-N 334.347 4.156 30 40 EIEB CN(Cc1cc(C#N)ccc1F)Cc1ccccc1Br 11461859 TVMJHUAQIPOWAP-UHFFFAOYSA-N 333.204 4.092 30 40 EIEB C[C@@H](NCc1cccc(OCc2cccc(C#N)c2)c1)c1cccnc1 40119900 JSOBUXGOIXMXKQ-QGZVFWFLSA-N 343.430 4.383 30 40 EIEB COc1ccc([C@@H]2C[C@@H]2C(=O)[C@@H](C#N)c2nc3ccccc3s2)cc1 69619045 XJLSZBAHMIFTGM-HRCADAONSA-N 348.427 4.285 30 40 EIEB O=C1/C(=N\Nc2ccc(F)cc2)c2ccccc2N1c1ccccc1 100327141 MMJCFFNGALDPJX-NMWGTECJSA-N 331.350 4.320 30 40 EIEB CCCCOc1ccc(NC(=O)C2(OCC)CCCCC2)cc1C#N 225829954 VDFQJUBJNPBTLF-UHFFFAOYSA-N 344.455 4.415 30 40 EIEB N#Cc1nc(COc2ccc(-c3ccccc3)cc2)oc1N1CCCC1 544122 MIBDWWGSMYJOCZ-UHFFFAOYSA-N 345.402 4.392 30 40 EIEB O=C(c1cc(Cl)sc1Cl)[C@@H]1O[C@@H]1C(Cl)(Cl)Cl 550727 JCXDLQVDYARZGH-WDSKDSINSA-N 340.442 4.375 30 40 EIEB CCOc1ccc2c(c1)S/C(=C\c1ccccc1[N+](=O)[O-])C2=O 4838131 HHFPTWUSVJGZLQ-SXGWCWSVSA-N 327.361 4.323 30 40 EIEB Cc1cc(/C=N/c2ccc(N3CCCCC3)cc2)c(O)c([N+](=O)[O-])c1 6714398 VSKKRPUBLJZNMG-DEDYPNTBSA-N 339.395 4.350 30 40 EIEB CN(C)/C(=N/C(=S)Nc1ccccc1)SCc1ccccc1 17188882 MAABATQUMLGPPA-ZPHPHTNESA-N 329.494 4.234 30 40 EIEB Oc1ccc2ccccc2c1/C=N\c1ccc(N2CCOCC2)cc1 17886468 QAWUZCAQPFUKTP-JCMHNJIXSA-N 332.403 4.133 30 40 EIEB N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O 30691797 PRMWGUBFXWROHD-UHFFFAOYSA-N 349.393 4.438 30 40 EIEB fda CN1/C(=C\C(=O)COc2ccc(CC#N)cc2)C(C)(C)c2ccccc21 32736577 GJRXWQVVYMCKRQ-STZFKDTASA-N 346.430 4.012 30 40 EIEB CC(C)=C[C@H]1[C@H](/C(O)=N/S(=O)(=O)/C=C/c2ccccc2)C1(C)C 42319906 AOXVJUPFJREURI-ZBYDSPNZSA-N 333.453 4.182 30 40 EIEB COC(=O)c1cccc(/N=C\c2cc(F)c(N3CCCC3)cc2C)c1 106007951 OVRURUBPALVJRB-XKZIYDEJSA-N 340.398 4.272 30 40 EIEB CCCCCCCCCCNC(=O)C(=O)Nc1ccccc1OCC 408709891 ZAOZRZZDESGGEU-UHFFFAOYSA-N 348.487 4.281 30 40 EIEB CCOC(=O)OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 1083809190 VLICAXUMCOOKDY-UHFFFAOYSA-N 336.150 4.223 30 40 EIEB CCOc1ccc(C(=O)Nc2sc3c(c2C#N)C[C@H](C)CC3)cc1 1518233 RVODWYHCZBEJPK-GFCCVEGCSA-N 340.448 4.396 30 40 EIEB C=C(C)COc1ccc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 9698552 IKQZDYPIDOZOAG-UHFFFAOYSA-N 346.770 4.455 30 40 EIEB CC[C@@H](NC(=O)c1c(C)oc(-n2cccc2)c1C#N)c1ccc(C)cc1 12905711 MOISDUWOCHHZOB-GOSISDBHSA-N 347.418 4.440 30 40 EIEB CC[C@H](NC(=O)c1c(C)oc(-n2cccc2)c1C#N)c1ccc(C)cc1 12905716 MOISDUWOCHHZOB-SFHVURJKSA-N 347.418 4.440 30 40 EIEB O=C(/C=C/c1ccccc1[N+](=O)[O-])c1cccc(Br)c1 13141572 LZMCBOJCNNDHPU-CMDGGOBGSA-N 332.153 4.253 30 40 EIEB O=C(C[n+]1cc(-c2ccccc2)n2c1CCCCC2)c1ccc(F)cc1 27525856 FVHVCVVHYHDVPK-UHFFFAOYSA-N 349.429 4.191 30 40 EIEB COc1cc(/C=C/C(=O)c2ccc(OC)c3ccccc23)ccc1O 32890826 WHFWYQKOPWQIQF-JXMROGBWSA-N 334.371 4.459 30 40 EIEB CCNc1oc(-c2ccc(COc3cc(C)ccc3C)o2)nc1C#N 33026981 SBFFILXTCROEKI-UHFFFAOYSA-N 337.379 4.434 30 40 EIEB O=C1C(=C2SCCCS2)CC/C1=C\c1ccc2c(c1)OCO2 68590745 SDHRKXQIXCZSSB-XYOKQWHBSA-N 332.446 4.243 30 40 EIEB C[C@H](CC#N)N(C)C(=O)Nc1cccc(OCc2ccc(F)cc2)c1 86282134 XUMSKVQBYLCIRD-CQSZACIVSA-N 341.386 4.171 30 40 EIEB O=C(OCCCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)F 169795674 RFUMXXXEGUOSMU-UHFFFAOYSA-N 336.150 4.018 30 40 EIEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1cccn1-c1cccc(C(=O)O)c1 409096328 KSMVJNMQKSFGMP-UDWIEESQSA-N 349.346 4.143 30 40 EIEB CCCOc1ccc(/C=N\OCC(=O)Nc2ccccc2)cc1Cl 409378687 ROFIVXHNSKSHKR-NDENLUEZSA-N 346.814 4.118 30 40 EIEB C#CCOc1ccc(CNc2cccc(C)c2)cc1Br 4678039 KULDFPSCIRTPRV-UHFFFAOYSA-N 330.225 4.382 30 40 EIEB O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccccc1F 5371037 GRSZKDCOHSSIAJ-NTEUORMPSA-N 332.787 4.371 30 40 EIEB Oc1ccc(/C=N/Nc2cc(C(F)(F)F)ccc2Cl)c(O)c1 6583954 IJJIEPAZCAVRBY-FBCYGCLPSA-N 330.693 4.216 30 40 EIEB Clc1ccc([C@@H]2ON=C3N/C(=N\c4ccccc4)S[C@H]32)cc1 6757109 BAVFWFPOAVWXSF-KBPBESRZSA-N 329.812 4.118 30 40 EIEB COc1ccc2c(c1)O[C@@H](C)C/C2=N/OC(=O)c1cccc(Cl)c1 10001937 VNDBGHLQSZXIRK-PORMKJMCSA-N 345.782 4.081 30 40 EIEB Cc1cc(C)cc(C/N=C2/NC(=O)/C(=C/c3ccccc3C)S2)c1 16362522 PHWIAYHEVCBTIU-WQRHYEAKSA-N 336.460 4.372 30 40 EIEB CCc1ccc(/C=N\N2CCN(Cc3ccc(C)cc3C)CC2)cc1 19826221 SVADOTKRZCVIMD-KQWNVCNZSA-N 335.495 4.018 30 40 EIEB Cc1cc(N/N=C\c2ccc(Cl)cc2)c2cc3c(cc2n1)OCO3 31769264 HVPGFGXSGHZPGN-UKWGHVSLSA-N 339.782 4.371 30 40 EIEB CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 81128026 WPNUMSNCHRJGOV-UKSDXMLSSA-N 348.458 4.398 30 40 EIEB C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC1=CCOC1=O 95912696 FHQSDRHZGCMBKG-GIYDNNGJSA-N 332.440 4.113 30 40 EIEB biogenic,in-vitro Cc1ccc(/N=C\c2ccc(N3CCCC3)c(F)c2)cc1[N+](=O)[O-] 409070398 GBJIKGVTOGDQSD-NDENLUEZSA-N 327.359 4.393 30 40 EIEB COc1ccc([C@H](C#N)C(O)(c2ccccc2)c2ccccc2)cc1 5640146 HMBSPTGNCJRLDR-NRFANRHFSA-N 329.399 4.238 30 40 EIEB COc1ccc(-c2cc(C(F)(F)C(F)(F)C(F)(F)F)n[nH]2)cc1 16159164 FTUWBRLQSHATEJ-UHFFFAOYSA-N 342.214 4.375 30 40 EIEB Cc1cnc(SC[C@@H](O)c2ccc(Cl)cc2Cl)c(C#N)c1 16268675 OIJOVUUOVHWTRO-CQSZACIVSA-N 339.247 4.394 30 40 EIEB C=C(C)CSc1nnc2c3sc4nc(C)cc(C)c4c3ncn12 32073637 BYGQEOIMVPBKIZ-UHFFFAOYSA-N 341.465 4.172 30 40 EIEB CCN(C(=O)Nc1cccc(C(C)=O)c1)[C@H](C)c1ccc(C#N)cc1 58277674 UICXFGCZWSGMIO-CQSZACIVSA-N 335.407 4.376 30 40 EIEB CC(C)(C)[S@](=O)Cc1cccc(NCc2cccc(C#N)c2)c1 96482896 UXUFJYRDIKKATB-QHCPKHFHSA-N 326.465 4.218 30 40 EIEB CC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@@H](C)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 669679153 FRQMUZJSZHZSGN-UWUOPEMLSA-N 344.495 4.084 30 40 EIEB C=C(C)CSc1nc2sc3c(c2c2ncnn12)C[C@H](C)CC3 5573392 SLJBWEPABHEMAR-SNVBAGLBSA-N 330.482 4.132 30 40 EIEB N#Cc1c2nc3ccccc3cc2c(=O)n2c1sc1ccccc12 6237898 JRGPPVOKLBZZSY-UHFFFAOYSA-N 327.368 4.087 30 40 EIEB Cc1cc(/C=N/c2ccc(Cc3ccncc3)cc2)c(O)c([N+](=O)[O-])c1 6389915 JPGUMFUKWKYWQV-LPYMAVHISA-N 347.374 4.345 30 40 EIEB COc1ccc(OC)c([C@H]2CCCN2Cc2ccc(C#N)cc2F)c1 11436508 ZCKYGTOIKMQORW-LJQANCHMSA-N 340.398 4.052 30 40 EIEB COc1ccccc1/C=C1\C(=O)ON=C1c1ccc(Cl)cc1Cl 12371703 FCSMTERNSDBWIR-JYRVWZFOSA-N 348.185 4.347 30 40 EIEB Clc1ccc(/C=N\N2CCN(Cc3ccccc3Cl)CC2)cc1 15986545 VAEYKRLNDAXEIH-BKUYFWCQSA-N 348.277 4.145 30 40 EIEB COc1cc(OC)c(C(=O)/C=C/c2cccc(C#N)c2)cc1Cl 21957542 AVIPKCCPAPNNHB-VOTSOKGWSA-N 327.767 4.125 30 40 EIEB N#Cc1ccc(OCc2csc(-c3ccccn3)n2)c(Cl)c1 40030874 AHBYALCOCOMJEZ-UHFFFAOYSA-N 327.796 4.309 30 40 EIEB N#Cc1cccc(N/C=C/C(=O)c2ccc(Br)cc2)c1 51318591 ZBOPCBXLOIVTKU-CMDGGOBGSA-N 327.181 4.129 30 40 EIEB CC1=CC(C)(C)N2C(=O)/C(=N\c3ccc(O)cc3)c3cc(C)cc1c32 100130220 BTDQWRKOQJWJPO-PYCFMQQDSA-N 332.403 4.364 30 40 EIEB C=C1[C@H](O)[C@@]23CC[C@@H]1C[C@@H]2[C@]12CCC[C@@](C)(CN(CC)C1)[C@H]2CC3 103844775 AHLMTXKXKINJFW-UKUMXFBISA-N 329.528 4.242 30 40 EIEB C#C[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]2(C)O)C1 118914828 DJTOPBVAPKKSCO-ZBJWQKIUSA-N 330.512 4.144 30 40 EIEB COc1cccc(/C=N\c2nc3c(s2)Cc2cc(OC)ccc2-3)c1 409056375 LTJLREZJMHCNQG-JAIQZWGSSA-N 336.416 4.482 30 40 EIEB C[C@H](Nc1ccc(C(F)(F)F)c(C#N)c1)c1ccc2nc(O)[nH]c2c1 613268621 WVGMUWXKUUSYKD-VIFPVBQESA-N 346.312 4.332 30 40 EIEB C[C@H](Nc1oc(COc2ccc(F)cc2)nc1C#N)c1ccccc1 525186 VKWJBSYPNSYWCC-ZDUSSCGKSA-N 337.354 4.437 30 40 EIEB COc1ccc([C@H](N/C(C)=C2\C(=O)C[C@@H]3[C@H]2C3(C)C)C2CC2)cc1 5638426 KJGQFKVXAHSAKD-INXOLPASSA-N 325.452 4.255 30 40 EIEB biogenic C/C(=N\Nc1ncnc2sc(C)c(C)c12)c1cccc([N+](=O)[O-])c1 6685252 MBERLVFKFIECKY-VXLYETTFSA-N 341.396 4.052 30 40 EIEB Cc1cc2ccccc2n1CC(=O)Nc1sc2c(c1C#N)CCCC2 6714676 TYMOIVHICOFNQW-UHFFFAOYSA-N 349.459 4.400 30 40 EIEB Nc1nc(-c2ccccc2)cn1/N=C/c1ccc(C(F)(F)F)cc1 8216616 VRSSOEQZGOQQNX-LSHDLFTRSA-N 330.313 4.033 30 40 EIEB CC(C)Oc1ccc(-c2nc(C(=O)O[C@@H](C#N)C3CC3)cs2)cc1 80414293 HROLZEIBYJGBGX-INIZCTEOSA-N 342.420 4.056 30 40 EIEB Cc1cccc(Cc2c(N)cc(C#N)n2CCOc2ccccc2C)c1 225862163 JIOPCKHIOXIEQH-UHFFFAOYSA-N 345.446 4.229 30 40 EIEB N#C[C@@H]1CC[C@H](N2CCC[C@H](/N=C(/O)c3ccc4ccccc4c3)C2)C1 328816914 GSMAVTOSAOKHCR-CZAAIQMYSA-N 347.462 4.301 30 40 EIEB Clc1cc(Cl)c(OCc2ccccc2)c(/C=N/n2cnnc2)c1 408735201 LZYBNTHZRNBJKQ-ODCIPOBUSA-N 347.205 4.046 30 40 EIEB Cc1nc2scc(-c3ccccc3)c2c(=O)n1/N=C/c1ccccc1 5756501 CRDLKARHRJHORD-CIAFOILYSA-N 345.427 4.316 30 40 EIEB Cc1ccc(NCc2c(C)c(C#N)c3nc4ccccc4n3c2O)cc1 6627357 KAAMQYFIADWJOH-UHFFFAOYSA-N 342.402 4.294 30 40 EIEB CCCCOC(=O)c1ccc(/N=C/c2cccc(OC)c2O)cc1 44835927 NXJBNBVBAISXFJ-DEDYPNTBSA-N 327.380 4.108 30 40 EIEB C[C@@H](/N=C1\SCCN1C(=O)CCc1ccccc1)c1ccccc1 101379338 MPGWSKDVOCHHRL-MODMUFLJSA-N 338.476 4.312 30 40 EIEB CCCCCCCCN1C(=O)c2[nH]nc(C)c2[C@H]1c1ccc(O)cc1 101474135 VCVKHYZTYGCUFI-LJQANCHMSA-N 341.455 4.329 30 40 EIEB CN(C)/C=C1\C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118929909 WUYVHGRKMIJRTA-FLQZQBDHSA-N 345.527 4.015 30 40 EIEB CCCC[C@](C)(OC)C(=O)Nc1ccc(OCC(C)C)c(C#N)c1 225800400 BLUPYOPILGOSPM-IBGZPJMESA-N 332.444 4.127 30 40 EIEB Oc1ccc2cc(Br)ccc2c1/C=N/c1ccccn1 499687 ZXHHGVBRGLSSQR-VXLYETTFSA-N 327.181 4.454 30 40 EIEB Cc1ccc(NCc2nnc(SCC#N)n2-c2ccc(C)cc2)cc1 2072193 BIVXDMPCRZNTNY-UHFFFAOYSA-N 349.463 4.112 30 40 EIEB N#Cc1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc12 4622980 IMXIDRISISCDIL-UHFFFAOYSA-N 343.308 4.170 30 40 EIEB C[C@H]1C(=O)C=C[C@@H]2[C@@H]1CC[C@@]1(C)[C@@H](OC(=O)c3ccccc3)CC[C@H]21 5275484 BGCIOIYBKMOBLE-WOUOJPFGSA-N 338.447 4.430 30 40 EIEB C/C(=C\C(=O)c1ccc(Br)cc1)Nc1cc(C)ccn1 32100488 TZQBNTBEUXYXBX-ZRDIBKRKSA-N 331.213 4.351 30 40 EIEB C[C@H](SCc1ccccc1)C(=O)[C@H](C#N)c1nc2ccccc2[nH]1 48813309 ONLVPBRHFIBPAL-ZFWWWQNUSA-N 335.432 4.061 30 40 EIEB O=C1/C(=C2/Nc3cccc(Cl)c3C2=O)Nc2cccc(Cl)c21 100305499 ARRVPHBRLHNLMH-YPKPFQOOSA-N 331.158 4.122 30 40 EIEB in-vitro CCO[C@](C)(CC(C)C)C(=O)Nc1ccc(OCC(C)C)c(C#N)c1 225819294 OXTHKBRWFZDKBW-HXUWFJFHSA-N 346.471 4.373 30 40 EIEB N#Cc1cc(N)c(Cc2cccc(Cl)c2)n1Cc1ccc(F)cc1 225855279 XTRHKVXLQJZXQK-UHFFFAOYSA-N 339.801 4.374 30 40 EIEB CCCO[C@](C)(C(=O)Nc1ccc(O[C@@H](C)CC)cc1C#N)C1CC1 225858677 PNMZDMNBZJVBQS-XOBRGWDASA-N 344.455 4.269 30 40 EIEB O=C1/C(=C/c2ccco2)Oc2cc(OC(=O)C3CCCCC3)ccc21 2332944 FYXKDMGWDRTPCE-WQRHYEAKSA-N 338.359 4.382 30 40 EIEB CCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@H]1C/C=C/CCCC(=O)O 2539246 UQOQENZZLBSFKO-QAVZJRCWSA-N 334.456 4.056 30 40 EIEB CCOc1ccccc1/C=N/NC(=S)Nc1cccc(C)c1C 3266221 MXXKAHPQBQVALL-XDHOZWIPSA-N 327.453 4.023 30 40 EIEB C=CCn1c([C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)nc2ccccc21 4033292 OTSFGVDRZMPAKG-QGZVFWFLSA-N 345.446 4.360 30 40 EIEB C=CCn1cnnc1SCC(=O)c1ccc(-c2ccccc2)cc1 6646714 XQSVDCCDMBUBLR-UHFFFAOYSA-N 335.432 4.106 30 40 EIEB Cc1nn(Cc2ccccc2)c(C)c1/C=C/C(=O)c1ccc(C#N)cc1 12796515 SAGDFWLCVXQOPH-OUKQBFOZSA-N 341.414 4.316 30 40 EIEB COc1ccc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)cc1 15009492 HROXESYKDDDRDE-XNTDXEJSSA-N 344.823 4.240 30 40 EIEB C[C@@H]1CCN(C(=O)Nc2cccc(COc3ccc(CC#N)cc3)c2)C1 79335610 QMBTXRYMOBGQID-MRXNPFEDSA-N 349.434 4.205 30 40 EIEB Cn1nc(C(F)(F)F)c(/C=N/O)c1Sc1ccc(Cl)cc1 100271480 FFYVMFCIRRKFNR-UBKPWBPPSA-N 335.738 4.052 30 40 EIEB CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C(/C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 107910207 XDNZAFQXRHXLSR-DZIYGQQBSA-N 348.512 4.291 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2cccs2)C[C@@H]1c1ccc(C)cc1 203589 JWMOABHPEGOXNJ-APWZRJJASA-N 340.444 4.376 30 40 EIEB CCOc1ccccc1/C=N\n1c(-c2ccc(C)cc2)n[nH]c1=S 1261616 PAXBCTBMFWUHDH-UNOMPAQXSA-N 338.436 4.197 30 40 EIEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@H]3CCCO3)c2C#N)C1 1516935 TWPGHZAHELCUPH-IUODEOHRSA-N 346.496 4.278 30 40 EIEB CCCCNC(=S)N(C)/N=C/c1ccc(OCCC(C)C)cc1 3311243 XEGAILJOJJXGRW-XSFVSMFZSA-N 335.517 4.052 30 40 EIEB Cc1ccccc1Nc1nc(C#N)c(C#N)nc1Nc1ccccc1C 4338015 APNDVFRGKMQOPD-UHFFFAOYSA-N 340.390 4.324 30 40 EIEB O=C(O)c1nc(Cl)c(Cl)c(N/N=C/c2ccccc2)c1Cl 5772400 NXRADMWKHAOTQJ-UBKPWBPPSA-N 344.585 4.186 30 40 EIEB COc1ccc(/N=C/[C@H]2C(=O)N(c3ccccc3)N=C2C)cc1Cl 16607386 DSUCROFAMSDIQZ-PZUDMAOCSA-N 341.798 4.090 30 40 EIEB COc1cc(C#N)ccc1O[C@H](C)c1nnc(-c2cccc(C)c2)o1 18260313 AZYMCUJURWLODW-CYBMUJFWSA-N 335.363 4.065 30 40 EIEB N#CCCCOc1cccc(NC(=O)Nc2ccc(CC#N)cc2)c1 72282520 RDPFNNSMLCROED-UHFFFAOYSA-N 334.379 4.079 30 40 EIEB Cc1ccc(-c2csc([C@@H](C#N)C(=O)Nc3ccccc3)n2)cc1 89641111 QFEZGRXHDYIHIH-INIZCTEOSA-N 333.416 4.364 30 40 EIEB CC/N=c1/scc(-c2ccc(Cl)cc2)n1/N=C/c1cccnc1 102960736 XDAMOEQPWOWJAP-DJTJUKJSSA-N 342.855 4.068 30 40 EIEB C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@]2(O)C#CCl 104380640 RGENIWJSHAAOMP-HVTWWXFQSA-N 330.855 4.179 30 40 EIEB C=CCN(c1cccc(C)c1C)S(=O)(=O)c1ccc(SC)cc1 224980962 IPEOXGGBLZDWFL-UHFFFAOYSA-N 347.505 4.407 30 40 EIEB C=C(C)COc1ccccc1/C=C1\N=C(c2cccc(F)c2)OC1=O 276855 GVCQVBXNUIYHTO-BOPFTXTBSA-N 337.350 4.125 30 40 EIEB COc1ccccc1/C=C/C=N/Nc1ncnc2sc(C)c(C)c12 4680236 TVULHFKMAZQCBJ-BPZAUWNOSA-N 338.436 4.428 30 40 EIEB Cc1sc2nc(S[C@H](C)C#N)n(C3CCCC3)c(=O)c2c1C 12802469 JPLMVRYZNLEBPR-SECBINFHSA-N 333.482 4.194 30 40 EIEB CCCCOC1(NC(=O)c2ccc(Cl)cc2)C(C)=CC(=O)C=C1C 16807573 BHJVKDSFWAFIJZ-UHFFFAOYSA-N 347.842 4.058 30 40 EIEB CCN(CC)c1ccc(/N=C/c2cc(=O)n(C)c3ccccc23)cc1 17969416 XSHQAQKKGHEKDG-PXLXIMEGSA-N 333.435 4.135 30 40 EIEB CC1=Nc2ccccc2N(C)/C1=C/C1=CC(=O)c2ccccc2C1=O 31759908 ASKZDYSPZDAJCJ-YBFXNURJSA-N 328.371 4.118 30 40 EIEB Fc1ccc(/C=N/OCCOc2cccc(Br)c2)cc1 72099885 NOAFPGJGYRYWLE-WOJGMQOQSA-N 338.176 4.018 30 40 EIEB O=C1C(O)=C/C(=N/c2ccc(Cc3ccncc3)cc2)c2ccccc21 100461250 RMNOHWOEZOYXKP-GFMRDNFCSA-N 340.382 4.431 30 40 EIEB C#C[C@]1(O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(C)O)[C@@H]3CC[C@@H]2C1 118914830 DJTOPBVAPKKSCO-PAJIKSTKSA-N 330.512 4.144 30 40 EIEB C[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)C/C1=N/N 118916135 BQTJGNTXJNEPFQ-AINDZZDJSA-N 332.532 4.341 30 40 EIEB CCO[C@]1(C(=O)Nc2ccc(OC(C)C)c(C#N)c2)CCC[C@@H](C)C1 225832439 LLEDZQYLXHNICH-FOIQADDNSA-N 344.455 4.269 30 40 EIEB CCCCOc1ccc(NC(=O)C2(OCCC)CCCC2)cc1C#N 225850635 SDHJMUTWGPLYRW-UHFFFAOYSA-N 344.455 4.415 30 40 EIEB O=C1/C(=C\c2ccccc2OCc2ccccn2)Cc2c(O)cccc21 25175333 CCNDXSDEXMAFMP-VBKFSLOCSA-N 343.382 4.189 30 40 EIEB CCOC(=O)/C(Cc1ccc2ccccc2n1)=N\Nc1ccc(C)cc1 27586546 FWZJCCQOPMWHDY-GFMRDNFCSA-N 347.418 4.117 30 40 EIEB CC1(C)CC(=O)C2=C(C1)O[C@]1(NCc3ccccc3)CCC[C@H]2C1 68564706 WKUBPYDMKORRSH-HRAATJIYSA-N 325.452 4.336 30 40 EIEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1ccc(C(=O)OCC)cc1)C2 100268386 CXBVUQWXOGDQKD-QRWLVFNGSA-N 327.424 4.184 30 40 EIEB O=c1[nH]c2ccccc2nc1-c1ccccc1/N=C/c1ccccc1 101203157 UHVNWFUAPZCIJN-HYARGMPZSA-N 325.371 4.341 30 40 EIEB CCCOc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1 409041840 JZXJSMBNEHCCHH-WNFQYIGGSA-N 346.246 4.189 30 40 EIEB Fc1cc(F)c(F)c(OCOc2c(F)c(F)cc(F)c2F)c1F 2362803841 RXJYBIRDFNEADO-UHFFFAOYSA-N 344.157 4.215 30 40 EIEB O[C@@H](Cc1ccccc1)/C(Cc1ccccc1)=N\Nc1ccccc1 4701145 YSGGCLOKRHTGKD-JDSGXEOOSA-N 330.431 4.301 30 40 EIEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@]1(C)CC=CC[C@H]1C 16969428 JGUDAPATALHZEI-FIWZSLJUSA-N 332.360 4.283 30 40 EIEB CC(=O)N(c1ccccc1)c1nc(COc2cccc(C#N)c2)cs1 32668036 XWMWXUWFYPWBTC-UHFFFAOYSA-N 349.415 4.278 30 40 EIEB O=C1C[C@@H](c2ccccc2)N1/N=C/c1cc(Cl)cc(Cl)c1O 71283024 PTKZEHUFMFFLEM-FRSZACSASA-N 335.190 4.007 30 40 EIEB COc1c([C@@H](C#N)N2N=C(C)CC2(C)C)ccc(Cl)c1Cl 85430404 HVSHNJXTDCFINT-GFCCVEGCSA-N 326.227 4.427 30 40 EIEB C[C@@H](C#N)CN(C)Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 509811203 YKZWZWWDIBXNRB-INIZCTEOSA-N 348.425 4.270 30 40 EIEB C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C 607714756 KDYGOTULHKNOFI-ZCPXKWAGSA-N 340.463 4.063 30 40 EIEB Cc1cc(/C=N\n2cnnc2)c(C)n1-c1ccc(-c2ccccc2)cc1 580324 BFKYVFUPNSGPBF-CFRMEGHHSA-N 341.418 4.235 30 40 EIEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC=CC[C@@]43C)[C@@H]1CC/C2=N/NC(N)=S 4026816 RSUWOSICFQPDCA-SHKBYVEVSA-N 345.556 4.384 30 40 EIEB COC1=C(C)[C@H]2C[C@H](OC)O[C@@H]3C[C@H]4CCCC[C@]4(C)[C@@H](C1=O)[C@@]23C 5464442 RDPDNOPHAUEXBD-JQKLCNKPSA-N 348.483 4.090 30 40 EIEB Cc1cccc([N+](C)(C)CC(=O)O[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c1 100735582 BSILEBYFERYZSV-PLMTUMEDSA-N 330.492 4.320 30 40 EIEB CCCCOc1ccc(NC(=O)C2(OCC)CCCC2)cc1C#N 225828956 DGCQOVHINIEVTN-UHFFFAOYSA-N 330.428 4.025 30 40 EIEB Clc1cccc(/C=N\N2CCN(Cc3ccccc3Cl)CC2)c1 19771745 JPMDCIVQXOUOON-BKUYFWCQSA-N 348.277 4.145 30 40 EIEB C=C[C@@H]1OC[C@@]2(COC(=O)NC3CCCCC3)[C@@H](C)C=C(C)[C@@H]1[C@H]2C 72324080 AETPGHAWXAGDBJ-UDKQVLDHSA-N 347.499 4.465 30 40 EIEB N#CCCSc1ccccc1NC(=O)c1ccc(-n2cccc2)nc1 84542806 FWCYUFNIOWXFMK-UHFFFAOYSA-N 348.431 4.130 30 40 EIEB C[C@@H](C#N)CSc1ccccc1NC(=O)CSCc1ccco1 96416309 LPGKUGZVQQDPMX-ZDUSSCGKSA-N 346.477 4.403 30 40 EIEB CCCCCCCNC(=O)CCCC(=O)NCCCCCCC 101674160 RLQZKRXDCUVSAJ-UHFFFAOYSA-N 326.525 4.330 30 40 EIEB O=[N+]([O-])c1cccc(CO/N=C/c2cccn2-c2ccccc2F)c1 408594482 SXTVIKLXUMGNIL-UDWIEESQSA-N 339.326 4.075 30 40 EIEB N#C[C@@H](Cc1ccccc1)Sc1nnc2sc3ccccc3n12 3269262 OGFGQZGOWVPMEW-CYBMUJFWSA-N 336.445 4.171 30 40 EIEB N#C/C(=N\Nc1cc(Cl)ccc1Cl)c1nc2ccccc2[nH]1 4262763 XZOMJJABNSHNCI-HYARGMPZSA-N 330.178 4.209 30 40 EIEB COc1ccc([C@H](C#N)N2N=C(C)C[C@H]2c2ccccc2)c(OC)c1 4699646 WAQZDUSJOXUGHC-OALUTQOASA-N 335.407 4.091 30 40 EIEB Cc1c(/N=C/c2ccc(Br)s2)cccc1[N+](=O)[O-] 18276491 BPWDRHYDVKYRHL-VGOFMYFVSA-N 325.187 4.478 30 40 EIEB COc1cccc(SCc2c(C#N)c(C)nn2-c2ccccc2)c1 27662154 ZUACYYJJTUBLHG-UHFFFAOYSA-N 335.432 4.353 30 40 EIEB N#CCCCOc1cccnc1NC(=O)c1cccc(C(F)(F)F)c1 69584866 RJIIHUIBGJHUGI-UHFFFAOYSA-N 349.312 4.035 30 40 EIEB COc1ccc2c(c1)CCC/C2=N\OC(=O)c1ccccc1SC 102454768 DQZDSJKCUQRUGE-LVZFUZTISA-N 341.432 4.315 30 40 EIEB CN1C(=O)c2ccccc2[C@@]1(/N=C\c1ccccc1)c1ccccc1 104099154 WGAAGEPCWXLIDD-LEYFIJQKSA-N 326.399 4.092 30 40 EIEB CCCOC1(C(=O)Nc2ccc(OCC)cc2C#N)CCCCC1 225851855 DGAMKLNMSMFOFR-UHFFFAOYSA-N 330.428 4.025 30 40 EIEB O=C(/C=C(\Nc1cccc(Cl)c1)c1cccnc1)C(F)(F)F 408751343 FEYSCXSUEISYRA-JYRVWZFOSA-N 326.705 4.319 30 40 EIEB C=CCOc1ccc(/C=C2\C(=O)N(CC)c3ccccc32)cc1OC 409119646 PXPXLFZKKCCUSB-LGMDPLHJSA-N 335.403 4.167 30 40 EIEB Cc1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)sc2C#N)cc1 82802 HKAXZYRJOIVCEV-UHFFFAOYSA-N 334.466 4.027 30 40 EIEB Cc1ccc(C(C)C)c(OCCNC(=O)Nc2ccccc2C#N)c1 4717771 OYVXZSYSBLBYDY-UHFFFAOYSA-N 337.423 4.191 30 40 EIEB Cc1ccc(CC(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)c(C)c1 5267983 HZAJYVWMSLVTRC-UHFFFAOYSA-N 347.443 4.480 30 40 EIEB CCc1ccc(NC2=NC(=O)/C(=C\c3ccc(C#N)cc3)S2)cc1 6390893 JWPRTRYEUAYXJP-GZTJUZNOSA-N 333.416 4.203 30 40 EIEB N#Cc1ccc(OC(=O)/C=C/c2ccc(Br)s2)cc1 7814794 JOAUOBRMQBQQSX-SOFGYWHQSA-N 334.194 4.001 30 40 EIEB CCn1cc(/C=C2/Oc3c(ccc(O)c3C)C2=O)c2cc(OC)ccc21 8764920 UDDOICKRMDJBMR-DJKKODMXSA-N 349.386 4.300 30 40 EIEB biogenic O=C(O)c1ccccc1N/N=C/c1ccccc1OCc1ccccc1 11903689 LUBOSQIBAGDMFD-HYARGMPZSA-N 346.386 4.410 30 40 EIEB C=CCn1c(Sc2nccc(C)n2)nnc1-c1cccc(Cl)c1 151761341 UDCWWXBXOYSAGM-UHFFFAOYSA-N 343.843 4.034 30 40 EIEB C=CCN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(OCC)cc1 224580070 JWOBHAOLEIBPGP-UHFFFAOYSA-N 345.464 4.083 30 40 EIEB C=CCO[C@@H]1CCN(C(=O)[C@@]2(C)CC=CCC2)[C@H]1Cc1ccccc1 1565551232 KQYDAJNKMCCIFU-VWPQPMDRSA-N 339.479 4.148 30 40 EIEB CCc1cccc(CC)c1NC(=O)CO/N=C(\C)c1cccs1 348599 OWGHQNUBNVZOHE-DEDYPNTBSA-N 330.453 4.252 30 40 EIEB FC(F)(F)c1cccc(NC(=S)N/N=C/c2cccs2)c1 545846 GRRPOYVCABRONK-CAOOACKPSA-N 329.372 4.087 30 40 EIEB Cn1c([C@@H](C#N)C(=O)Cc2cccc3ccccc23)nc2ccccc21 3259932 BCLZKFVTBSVMKN-SFHVURJKSA-N 339.398 4.145 30 40 EIEB aggregator CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1 4626410 GRJADAMCJBLZIA-CRAIPNDOSA-N 329.440 4.187 30 40 EIEB COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(C)cc1C 8322588 UWYRNYZPSWCXIE-VQHVLOKHSA-N 326.392 4.225 30 40 EIEB Cc1ccc(-c2ccc(C#N)c(Sc3ncccc3[N+](=O)[O-])n2)cc1 13575393 FNQSUJOWOGLEIS-UHFFFAOYSA-N 348.387 4.383 30 40 EIEB COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2onc(C)c21 13727479 DFOXBZRWJUBHIX-QGZVFWFLSA-N 338.407 4.192 30 40 EIEB CCC[C@H]1CCc2c(sc(NC(=O)c3c(C)noc3C)c2C#N)C1 20581937 AUXQPFYDGQZIOG-LBPRGKRZSA-N 343.452 4.382 30 40 EIEB CC[C@H](C)[C@@H](C=O)NC(=O)OCC1c2ccccc2-c2ccccc21 59862947 HTBWTUHYTKOIIW-VBKZILBWSA-N 337.419 4.139 30 40 EIEB FC(F)[C@H](O[C@H](C(F)F)C(F)(F)C(F)F)C(F)(F)C(F)F 100503216 QQNOWWSCPDWDLJ-XIXRPRMCSA-N 346.111 4.071 30 40 EIEB Cc1ccc(S(=O)(=O)ON=C2c3ccccc3-c3ccccc32)cc1 1579010 JORIDVBGYJPGCN-UHFFFAOYSA-N 349.411 4.133 30 40 EIEB CCCCCCCC(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2 1579323 HPBIOFKOUBVKSJ-UHFFFAOYSA-N 328.456 4.211 30 40 EIEB CC(=O)c1sc(NC(=O)c2ccc(C#N)cc2)nc1-c1ccccc1 4070034 BAIHHSFQFHFKGB-UHFFFAOYSA-N 347.399 4.137 30 40 EIEB C/C(=C/C(=N/N=C(N)N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 5830551 QCOPCGAJEICCHM-UPRLWWMZSA-N 347.249 4.074 30 40 EIEB COc1cc(/C=C/C(=O)c2ccccc2OC)ccc1OC(F)F 6049285 NEBSICOAMJEVDS-VQHVLOKHSA-N 334.318 4.201 30 40 EIEB Cc1ccccc1NC(=S)N/N=C(/c1ccccc1)c1ccccn1 6491463 NFHQFZROVOSMPV-NMWGTECJSA-N 346.459 4.129 30 40 EIEB N#Cc1ccc(-c2csc([C@H](C#N)C(=O)CCc3ccco3)n2)cc1 58264270 CZGACEFEPGYCJA-MRXNPFEDSA-N 347.399 4.084 30 40 EIEB C#CCOC(=O)c1ccc(-c2ccc(Cl)cc2Br)o1 73638377 QWFSEYQXWGIAFB-UHFFFAOYSA-N 339.572 4.153 30 40 EIEB CC(C)c1nc(CNc2cccc(OCc3cccc(C#N)c3)c2)no1 84631077 JZQAOGNXZWKQKX-UHFFFAOYSA-N 348.406 4.256 30 40 EIEB N#CC1(CCCSc2nc3cc(F)c(F)cc3[nH]2)CCOCC1 225571021 HAIXNNFKPMVGTA-UHFFFAOYSA-N 337.395 4.034 30 40 EIEB C=C[C@H](C)N1C(=O)S/C(=C\c2cc(Cl)ccc2OCC)C1=O 409094159 CLDDEZNIJJYAOE-ADVUTCEVSA-N 337.828 4.350 30 40 EIEB CN(C)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CCC3)cc1 107391 SPFWZALESYYYBI-NRFANRHFSA-N 333.435 4.338 30 40 EIEB COC(=O)c1ccccc1/C=C1\Cc2ccc3c(c2C1=O)CCCC3 1855550 BAQAPUWGGVBWDQ-SFQUDFHCSA-N 332.399 4.174 30 40 EIEB CC(/C=N\n1c(S)nnc1-c1ccc(C)cc1)=C\c1ccccc1 6032826 LQWBJPNUIFMSCU-QIROLCGISA-N 334.448 4.480 30 40 EIEB CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@@H]2c1cccnc1)OCO3 18197586 BZUOGZTWWYENLT-IBGZPJMESA-N 348.402 4.011 30 40 EIEB Cc1ccc(-c2cc(-c3cccc([N+](=O)[O-])c3)c(C#N)c(N)n2)cc1 22612067 YRJNARUAOPQZQN-UHFFFAOYSA-N 330.347 4.086 30 40 EIEB Brc1ccc(/C=N\Nc2nc3c(s2)CCCC3)cc1 31854623 PMVFUBQYUPILES-SXGWCWSVSA-N 336.258 4.230 30 40 EIEB COc1cc(N2CCCC2)c(OC)cc1/C=N/c1ccc(F)cc1F 409091246 SAKWTOFMVPTKHG-WSDLNYQXSA-N 346.377 4.333 30 40 EIEB C=C1C(=O)O[C@H]2C=C(C)CCC=C(C(=O)O)CCC=C(C)CC[C@H]12 585660631 SORYERHBQFTRIK-MSOLQXFVSA-N 330.424 4.342 30 40 EIEB biogenic,in-vitro O=[N+]([O-])c1ccc(/C=N/c2ccc(-c3cn4ccccc4n3)cc2)o1 4739526 BSBHEDVEQYUXGH-YBFXNURJSA-N 332.319 4.253 30 40 EIEB CCCCCCCCCCCCCCC[C@H](O)[C@H](CO)NC(C)=O 8214516 CRJGESKKUOMBCT-PMACEKPBSA-N 343.552 4.326 30 40 EIEB biogenic,in-man O=C1CC(c2ccc(Cl)cc2)CC(=O)C1=C1Nc2ccccc2N1 9287718 ZGWKOCLXGFHRMA-UHFFFAOYSA-N 338.794 4.105 30 40 EIEB CCCCCCCCNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1 100993546 UKFZTTSEEROXBF-UHFFFAOYSA-N 344.377 4.121 30 40 EIEB C=C(C)C1(C(C)=O)[C@@H]2c3ccccc3[C@@H]1c1c(OC)ccc(OC)c12 101037491 GTPKSQTXFLOVOG-NHCUHLMSSA-N 334.415 4.446 30 40 EIEB Cc1c(NC=C2C(=O)CC3(CCCCC3)CC2=O)cccc1[N+](=O)[O-] 103840728 CXEWXVJSZRBGIN-UHFFFAOYSA-N 342.395 4.082 30 40 EIEB C#C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]2(C)O)C1 118914827 DJTOPBVAPKKSCO-ATSDDLQCSA-N 330.512 4.144 30 40 EIEB CCCO[C@](C)(CCC)C(=O)Nc1ccc(OC(C)C)cc1C#N 225842869 ZWFCDIQTXSKIBN-LJQANCHMSA-N 332.444 4.269 30 40 EIEB N#CCOc1ccccc1/C=C1\C(=O)Nc2cc(C(F)(F)F)ccc21 409096366 JYRGCFNHQSJQNB-ZROIWOOFSA-N 344.292 4.100 30 40 EIEB O=C(/C(Br)=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1 6863972 BJQYMSRFVUZZMB-UVTDQMKNSA-N 332.153 4.214 30 40 EIEB C[C@@H](C(=O)Nc1cccc(C#N)c1)N(C)c1ccc2ccccc2c1 7493993 QHBWBILKGADNBE-HNNXBMFYSA-N 329.403 4.175 30 40 EIEB N#Cc1ccc(OCC(=O)C23CC4CC(CC(C4)C2)C3)c(Cl)c1 7856309 NVCRAYLYEFDDEY-UHFFFAOYSA-N 329.827 4.376 30 40 EIEB CCN1C(=O)/C(=C\c2ccccc2O)S/C1=N\c1ccc(C)cc1 13941007 ULDYUPSFWIVPKL-QHHAONBESA-N 338.432 4.325 30 40 EIEB COc1ccc2cc([C@H](C)C(=O)[C@H](C#N)c3ccccn3)ccc2c1 41493398 BQXZDWWLNYWOAJ-IFXJQAMLSA-N 330.387 4.223 30 40 EIEB CCOC(=O)[C@H]1S/C(=N\c2ccc(Cl)c(Cl)c2)N=C1C 102915820 KJBNRWAVJKJRJE-DUQXYPDUSA-N 331.224 4.120 30 40 EIEB COc1ccccc1/N=C1\SCCCN1C(=O)c1cccc(C)c1 103032962 QLEBCYJOUJHASS-VXPUYCOJSA-N 340.448 4.270 30 40 EIEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@@H]4[C@@H]3CC[C@]21C 263603666 NTTYSUJKAQHXOA-LWLPYUBTSA-N 332.871 4.059 30 40 EIEB CC1(C)CC(=O)C(=CNc2nc(-c3ccccc3)cs2)C(=O)C1 1636073 ZNZNNRSAVMLHBU-UHFFFAOYSA-N 326.421 4.064 30 40 EIEB CCc1cc(Br)cc2c1NC(=O)/C2=N\c1ccc(C)cc1 13856137 CCZRXEBZAHPODO-UHFFFAOYSA-N 343.224 4.393 30 40 EIEB N#Cc1ccc(OCc2csc(COc3ccc(F)cc3)n2)cc1 14902010 LOLUBXGNVPAYNF-UHFFFAOYSA-N 340.379 4.312 30 40 EIEB ClC(Cl)=C/N=C(\NCc1nc2ccccc2[nH]1)c1ccccc1 41097500 CLFAUMZUIMUTHW-UHFFFAOYSA-N 345.233 4.376 30 40 EIEB OCC/N=C1\c2cc(Cl)ccc2-c2c(Cl)cc(Cl)cc21 104138846 PXKFIQUEJKRXQB-XDJHFCHBSA-N 326.610 4.457 30 40 EIEB CCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCC(C)C)c(C#N)c1 225819276 OXTHKBRWFZDKBW-FQEVSTJZSA-N 346.471 4.373 30 40 EIEB O=[N+]([O-])c1ccc(Oc2ccc(/C=N/Nc3ccccc3)cc2)nc1 408739330 VNYPPJNADDWYGX-UDWIEESQSA-N 334.335 4.228 30 40 EIEB CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1 179436 YWFUBBCQXNCLBB-LZYBPNLTSA-N 345.405 4.383 30 40 EIEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc(C)cs2)c1 5101400 QTZDMVWLHASMSA-UHFFFAOYSA-N 345.493 4.107 30 40 EIEB N#Cc1cccc(C(=O)Oc2ccc(C3SCCS3)cc2)c1 7279458 QYZTWDKUVRJYDN-UHFFFAOYSA-N 327.430 4.256 30 40 EIEB Cc1ccc(S(=O)(=O)O/N=C2/CCC/C2=C/c2ccccc2)cc1 8656140 VHBRMOOAPJMGDU-DCBMACRLSA-N 341.432 4.324 30 40 EIEB C=CCN(CC=C)C(=O)c1cc(-c2ccccn2)nc2ccccc12 16740432 KXTQJZSTNXKNPC-UHFFFAOYSA-N 329.403 4.111 30 40 EIEB C=CCOc1ccc(NC(=O)c2ccc(Cn3ccnc3C)cc2)cc1 30940609 JYJDMMWNDTXYRE-UHFFFAOYSA-N 347.418 4.057 30 40 EIEB CC1=CC(=O)/C(=C(/C)Nc2ccc(Cl)c(C(F)(F)F)c2)C(=O)O1 101638605 PCEYASPJTVKKAJ-MDWZMJQESA-N 345.704 4.074 30 40 EIEB CC1=NOC(=O)/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1 409073894 JJGKXRCQLUOMBY-YVLHZVERSA-N 327.767 4.235 30 40 EIEB COc1ccc(/C=C(/C(=O)c2cccs2)C(=O)C(F)(F)F)cc1 409354484 GHIUUXAZQFITBC-XFXZXTDPSA-N 340.322 4.154 30 40 EIEB C=CCn1c(SCc2cn3ccccc3n2)nnc1-c1ccccc1 4249564 DJUJZLFZKNWRDJ-UHFFFAOYSA-N 347.447 4.071 30 40 EIEB O=C1Nc2c(Cl)cc(Cl)cc2/C1=N\Nc1ccc(Cl)cc1 5715302 YFSLMHPWXJVTRR-UHFFFAOYSA-N 340.597 4.415 30 40 EIEB CCOc1cc(/C=C/C(=O)c2ccc(C#N)cc2)cc(Cl)c1O 8477789 SGGCIQXFCVFKIW-VMPITWQZSA-N 327.767 4.212 30 40 EIEB Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCCC4)o3)o2)c1 8844536 DSTQNWDMTDOEBN-UHFFFAOYSA-N 349.390 4.294 30 40 EIEB C=CCOc1ccc(NC(=O)C(=O)c2c[nH]c3c(CC)cccc23)cc1 13858146 OHEMIXXNQIEFNF-UHFFFAOYSA-N 348.402 4.117 30 40 EIEB C=CCNC(=O)CSC(c1ccc(F)cc1)c1ccc(F)cc1 15508688 RFLKFFHEJPQULP-UHFFFAOYSA-N 333.403 4.090 30 40 EIEB O=C1C=C/C(=N\c2ccc3c(c2)Cc2cc(Br)ccc2-3)O1 17162340 LXYJXBPDLRSFMH-KNTRCKAVSA-N 340.176 4.163 30 40 EIEB C=CCc1cc(C(=O)N[C@H](CC)c2ccc(OC)cc2)ccc1OC 30868733 UTQUDCVTRCHTPW-LJQANCHMSA-N 339.435 4.313 30 40 EIEB C#CCOc1ccc(Br)cc1CNc1ccc(C)cc1 41641179 GLNYZTPGNDGDLY-UHFFFAOYSA-N 330.225 4.382 30 40 EIEB C/C(=C\C(=O)[C@H](C#N)c1ncc(C(F)(F)F)cc1Cl)C1CC1 49397338 QNFWKCOBQQVTRC-VUQUXZKVSA-N 328.721 4.286 30 40 EIEB Cc1ccc(Oc2cc(CNc3ncccc3C#N)ccn2)cc1C 52315328 JWFNRVREOIHFMR-UHFFFAOYSA-N 330.391 4.370 30 40 EIEB C[C@H](NC(=O)CSCC#N)c1ccc(Oc2ccccc2)c(F)c1 55736153 LYLWNJHQLVJVLA-ZDUSSCGKSA-N 344.411 4.052 30 40 EIEB CC(C)c1noc([C@@H](C)Nc2cccc(Oc3ccc(C#N)cn3)c2)n1 78869918 FSOKTIBPNJRMPR-CYBMUJFWSA-N 349.394 4.425 30 40 EIEB CCCCCCCCCNC(=O)c1cc(OC)c(OC)c(OC)c1 97941852 AXJMLUCXWKZABI-UHFFFAOYSA-N 337.460 4.193 30 40 EIEB CC[C@H](C)c1ccc(S(=O)(=O)N/N=C(\C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 102335686 XDNZAFQXRHXLSR-NQMQUCKHSA-N 348.512 4.291 30 40 EIEB N#C[C@@H](C(=O)c1coc(C2CCCCC2)n1)c1cnc2ccccc2n1 330031603 AVFGUAZFRGQBPM-CQSZACIVSA-N 346.390 4.156 30 40 EIEB C=C[C@@H](C)N1C(=O)S/C(=C\c2ccc(N3CCCCC3)cc2)C1=O 408961110 RCKQPZUZFOVEEW-CPZHOGDASA-N 342.464 4.288 30 40 EIEB COC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccccn3)c2C)c(C)c1 409221418 PYUSOBZBRHFSIK-YDZHTSKRSA-N 347.418 4.335 30 40 EIEB CCOC(=O)COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1 5325596 GSUYLOKWDMGKHI-LFYBBSHMSA-N 344.794 4.178 30 40 EIEB C=CCOc1ccccc1/C=C1\N=C(c2cccc(Cl)c2)OC1=O 5377461 FUOKDTBPWQKWBB-VBKFSLOCSA-N 339.778 4.249 30 40 EIEB C=CCOc1ccc(C(=O)Nc2cccc3cccnc23)cc1OC 10914426 SHJUJTCEISQFTN-UHFFFAOYSA-N 334.375 4.061 30 40 EIEB O/N=C/c1ccc(OCc2ccccc2Cl)c(Br)c1 11954284 QRPAPJUTZFQDNN-CAOOACKPSA-N 340.604 4.490 30 40 EIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNC4CCCCC4)[C@H]3C[C@H]12 12660113 BLORDSDBDWOJGA-TWHPPBISSA-N 331.500 4.223 30 40 EIEB biogenic CC(C)[C@H](NCC(=O)NCCC#N)c1ccc(C2CCCCC2)cc1 22011514 WKPVKDLCYJJORS-NRFANRHFSA-N 341.499 4.051 30 40 EIEB N#C[C@H](C(=O)Cc1cccc2ccccc12)c1nc2ccccc2o1 41546513 VNBQVHGKIHNGQC-QGZVFWFLSA-N 326.355 4.400 30 40 EIEB Cc1cc(C)cc(/N=c2\cc(C)c(C#N)c3[nH]c4ccccc4n23)c1 102491690 KYXJCBDGZDNACE-BSYVCWPDSA-N 326.403 4.450 30 40 EIEB C=CCSc1ccccc1C(=O)NCCCc1ccccc1OC 219811601 GAKWEGIJOSYHJE-UHFFFAOYSA-N 341.476 4.336 30 40 EIEB Sc1nnc(-c2ccccc2)n1/N=C\C(Cl)=C\c1ccccc1 2339051 BIEJAKWDCJWBGS-HZCNULMQSA-N 340.839 4.348 30 40 EIEB O=C1/C(=C\c2cc(Br)c(O)cc2O)Sc2ccccc21 5604697 QEWQTEQMCJMJHS-MKMNVTDBSA-N 349.205 4.190 30 40 EIEB C[C@H](Sc1ccccn1)C(=O)/C=C1/N(C)c2ccccc2C1(C)C 11225675 ZMMMJBDXLJPZME-RAOBZKRQSA-N 338.476 4.443 30 40 EIEB C=C(C)COc1nc(-c2ccccc2)c2c(c1C#N)CC(C)(C)OC2 12323012 DHCDZGMAOPKXCQ-UHFFFAOYSA-N 334.419 4.426 30 40 EIEB C=CCCC[C@H](Oc1ccccc1)[C@H](O)COCc1ccccc1 91252049 MNWZQSJCPLQGFD-RTWAWAEBSA-N 326.436 4.368 30 40 EIEB C=CCOC(=O)c1ccc(OCc2ccc(Br)cc2)cc1 216861311 MJGDVTCFLSIQFJ-UHFFFAOYSA-N 347.208 4.371 30 40 EIEB C=CCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(F)cc1 224907549 XFEQCKLXEKIMBM-UHFFFAOYSA-N 333.428 4.330 30 40 EIEB N#Cc1cc(N)c(Cc2cccc(Cl)c2)n1Cc1ccccc1F 225854751 JCJSBZAFDLZZKK-UHFFFAOYSA-N 339.801 4.374 30 40 EIEB Cn1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c2ccccc21 408899623 VDMHXEQPTPWPLC-UHFFFAOYSA-N 347.414 4.306 30 40 EIEB O=C(O/N=C(\C(=O)c1ccccc1)c1ccccc1)c1ccccc1 1684508 QPEVDCROSJPIIE-QOCHGBHMSA-N 329.355 4.131 30 40 EIEB COC(=O)c1c(C)[nH]c(/C=N/Nc2ccccc2)c1-c1ccccc1 4728788 ADWXCAXHYWPIJT-FYJGNVAPSA-N 333.391 4.223 30 40 EIEB COc1ccc(/C=C2\CS/C(=C\c3ccc(OC)cc3)C2=O)cc1 4882788 LULPJPDBCHCTMM-DPYYQBSUSA-N 338.428 4.444 30 40 EIEB C#CCOc1ccc(Br)cc1CNCc1ccc(C)cc1 6787864 PMVUCHGTGLXRNS-UHFFFAOYSA-N 344.252 4.059 30 40 EIEB COc1ccc(/C(C)=N\Nc2ccccc2Br)c(OC)c1 13305325 KVFOHYUYGRFQAB-WQRHYEAKSA-N 349.228 4.302 30 40 EIEB N#CC[C@H](C[C@H](CC#N)C(=O)c1ccccc1)C(=O)c1ccccc1 18116505 NCZTWKGRVOLRBZ-KDURUIRLSA-N 330.387 4.202 30 40 EIEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1 34215384 SDCOFNKFMXLZIF-RYMRXWPBSA-N 330.468 4.450 30 40 EIEB C[C@@H]1CCCN(c2oc(C34CC5CC(CC(C5)C3)C4)nc2C#N)C1 72238617 KNZWUMSXJUUNAV-XXWNAHEMSA-N 325.456 4.250 30 40 EIEB Oc1cccc(NCCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1 1083811102 WIBGDHZZJHGLBE-UHFFFAOYSA-N 337.210 4.365 30 40 EIEB CCc1ccc(/C=N/n2cnnc2SCc2ccc(C)cc2)cc1 147675 TWXURJZTHPUJBM-CIAFOILYSA-N 336.464 4.323 30 40 EIEB N#Cc1c(C(F)(F)F)cc(N2CCCCC2)n2c1nc1ccccc12 5387747 LKPWDTJRYQAUED-UHFFFAOYSA-N 344.340 4.368 30 40 EIEB N#Cc1cc([N+](=O)[O-])cnc1N[C@@H](Cc1ccccc1)c1ccccc1 32806365 NHPYWBLMQJCZNP-IBGZPJMESA-N 344.374 4.257 30 40 EIEB COc1cc(/C=C2/COc3ccccc3C2=O)cc(Cl)c1OC 33651659 ZIQPVTFBXRCBPH-GHXNOFRVSA-N 330.767 4.016 30 40 EIEB C[C@H](Oc1cccc(Cl)c1Cl)C(=O)[C@@H](C#N)c1ccccn1 49458300 MZOULNMRDHBRFX-QWRGUYRKSA-N 335.190 4.032 30 40 EIEB CCc1nc([C@@H](C#N)C(=O)c2csc3c2CCCC3)sc1C 89282614 OKEQXVABITYUHI-LBPRGKRZSA-N 330.478 4.444 30 40 EIEB O=C1C[C@H](c2cccc(Cl)c2)CC2=N[C@H]3CCCC[C@H]3NC=C12 250127100 XPZRWRFTSAZIRS-XYPHTWIQSA-N 328.843 4.026 30 40 EIEB Cn1c(N/N=C/c2ccc(-c3ccccc3C#N)o2)nc2ccccc21 408670930 YOFLQHCNXULWFH-LPYMAVHISA-N 341.374 4.151 30 40 EIEB COc1ccc(/N=C\c2ccc(-c3ccc(C(=O)O)cc3C)o2)cn1 408962096 PVCMPODMUGULHW-JAIQZWGSSA-N 336.347 4.107 30 40 EIEB C/C(C[C@H]1CC(C)(C)OC1=O)=N/Nc1nc(-c2ccccc2)cs1 534287 SQMFKXYGJMHGHJ-GQFJFNLSSA-N 343.452 4.330 30 40 EIEB CCOc1ccc(/C=N\n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1 1240983 ZYOOZLMFCLBLJW-UNOMPAQXSA-N 338.436 4.197 30 40 EIEB C(=N/N1CCCCC1)\c1cn(-c2ccccc2)nc1-c1cccs1 3291613 ZLRCRWDYLDQPFX-XSFVSMFZSA-N 336.464 4.421 30 40 EIEB CC(C)OC(=O)CSc1nc2ccc(C(C)C)cc2cc1C#N 4848987 USDPXXMKVZTATI-UHFFFAOYSA-N 328.437 4.274 30 40 EIEB O=C(/C=C/c1ccc(-n2cnc3ccccc32)cc1)c1cccnc1 6972079 USUYJMIGPJWLPK-FMIVXFBMSA-N 325.371 4.317 30 40 EIEB COc1ccc(/C=N/c2c(-c3ccco3)nc3ccccn23)cc1OC 13114102 DJDHTRULUUTXOC-FYJGNVAPSA-N 347.374 4.362 30 40 EIEB CC(C)(C)n1nc(C(=O)Nc2ccc(C#N)c(Cl)c2)cc1C1CC1 42712250 UJNJSRBWGPAEFJ-UHFFFAOYSA-N 342.830 4.293 30 40 EIEB C=C(Cl)COC(=O)c1nc(-c2ccccc2)n2c1CCCCC2 84544143 NQKKFCUYBPCGFX-UHFFFAOYSA-N 330.815 4.186 30 40 EIEB C/C(=N\C1CCCC1)c1c(C)nn(-c2nc3ccccc3s2)c1O 101156790 HXCLQVIUWPDBNP-YBFXNURJSA-N 340.452 4.248 30 40 EIEB O=C1CCCC2=C1[C@H](c1cccs1)CC(=O)N2c1ccc(F)cc1 110423 AISWRMOFZCCZJZ-AWEZNQCLSA-N 341.407 4.415 30 40 EIEB C=CCn1c(C)cc(-c2csc(NC(=O)c3ccccn3)n2)c1C 8752407 NWDCXEKTUQWFBC-UHFFFAOYSA-N 338.436 4.062 30 40 EIEB C=CCOc1ccc(NC(=O)[C@H](CC)Oc2ccc(OC)cc2)cc1 14396310 WXDJCNBCKOTJEW-IBGZPJMESA-N 341.407 4.056 30 40 EIEB C/C(=N/Nc1ccc(C(=O)O)cc1)c1cc(C)ccc1OC(F)F 38364840 JPODROTVTDQMGR-JAIQZWGSSA-N 334.322 4.131 30 40 EIEB N#CC1(NC(=O)CSc2cccc3cccnc23)CCCCCC1 42698058 VXHLDCCAORDFNJ-UHFFFAOYSA-N 339.464 4.060 30 40 EIEB C#CCNC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 102693526 BBAKIJWGESANHV-PFONDFGASA-N 342.398 4.068 30 40 EIEB O=C1CCCCC/C1=C\Nc1ccc(I)cc1 107957528 WPGKWSOUMFVSSL-ZHACJKMWSA-N 341.192 4.120 30 40 EIEB Cc1ccc(N/N=C2\C(=O)Nc3ccc(C(F)(F)F)cc32)c(C)c1 223746783 GSVPATWGPSIXRX-UHFFFAOYSA-N 333.313 4.091 30 40 EIEB O=[N+]([O-])c1ccc(COc2ccc(/C=N\Nc3ccccn3)cc2)cc1 408730361 QBHFPCMUTZOCPP-BKUYFWCQSA-N 348.362 4.015 30 40 EIEB N#C[C@](CC(=O)c1ccccc1)(c1ccccc1)[C@@H](O)c1ccccc1 1674362 PPRQHYNRMKZYQV-XZOQPEGZSA-N 341.410 4.455 30 40 EIEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3sccc3C)S2)cc1 4704732 SWYITMHMSKTQRF-XNTDXEJSSA-N 344.461 4.347 30 40 EIEB CCCOc1ccc(/C=N/NCc2ccc(Cl)cc2)cc1OC 10119039 FAOVUZAUUPJBGH-FYJGNVAPSA-N 332.831 4.261 30 40 EIEB CCCc1nc(NC[C@@H]2CCCO2)c(C#N)c2c1CSC(C)(C)C2 13774200 XABKKOPSDPTBOD-ZDUSSCGKSA-N 345.512 4.065 30 40 EIEB C[C@H](Oc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1)C(=O)O 21334287 WFGGHMOHEBASTO-DJTWPOEFSA-N 330.767 4.088 30 40 EIEB C=CCOc1ccc(NC(=O)[C@H](CC)Oc2cccc(OC)c2)cc1 30865341 CSLXECLGBILVTD-IBGZPJMESA-N 341.407 4.056 30 40 EIEB CCOC(=O)[C@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)Cc1ccccc1 100366856 LCUQLCGQFVMZFD-LKLOECHSSA-N 340.463 4.360 30 40 EIEB Clc1ccc(SCC/N=C2/SC[C@H]3CCCCN23)cc1 105310270 YKXSPIBONZEGRT-BVFVFODLSA-N 326.918 4.389 30 40 EIEB N#Cc1c(N)nc(SC2CCCC2)nc1Cc1ccccc1Cl 223666115 MLQUPLUCZVSEGU-UHFFFAOYSA-N 344.871 4.209 30 40 EIEB CCCO[C@@]1(C(=O)Nc2ccc(OCC)cc2C#N)CCC[C@@H](C)C1 225854981 RLJBZQIURGXKEV-QRWLVFNGSA-N 344.455 4.271 30 40 EIEB CCCCCc1c(N)cc(C#N)n1CCOc1ccc(Cl)cc1 225862916 SLGQIFLTJJKYQA-UHFFFAOYSA-N 331.847 4.407 30 40 EIEB CCOc1ccc(-c2c3c([nH]c(=N)c2C#N)CCCC3)c2ccccc12 408980442 QYNZUXZCWQZCDJ-UHFFFAOYSA-N 343.430 4.464 30 40 EIEB CCc1c(C)sc(NC(=O)c2cc(Cl)ccc2OC)c1C#N 998140 RUIWZENHGFYVEK-UHFFFAOYSA-N 334.828 4.405 30 40 EIEB C=CCn1c(SCC(=O)c2cc(C)n(C)c2C)nc2ccccc21 4492795 OGRHAOVNMYMORK-UHFFFAOYSA-N 339.464 4.153 30 40 EIEB Cc1c(C(=O)c2ccc(N(C)C)cc2)c2ccccn2c1CCC#N 4867777 WVYXBEVQHADXGU-UHFFFAOYSA-N 331.419 4.001 30 40 EIEB C=CCn1c(SCC(=O)C(C)(C)C)nnc1-c1cccc(C)c1 5500334 JOURZSSIOVKVPF-UHFFFAOYSA-N 329.469 4.147 30 40 EIEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)[nH]1 7278938 YYFKOOZPGAOKAG-CNHKJKLMSA-N 326.278 4.005 30 40 EIEB C=CCn1c(SCc2occc2C(=O)O)nnc1C1CCCCC1 13255567 NXMYHXPLMOILJM-UHFFFAOYSA-N 347.440 4.095 30 40 EIEB Cc1cc(C)c2nc(NC=C3C(=O)CC(C)(C)CC3=O)sc2c1 44835301 UWOUHFASOUZCOF-UHFFFAOYSA-N 328.437 4.167 30 40 EIEB Cc1cccc(CCC(=O)[C@@H](C#N)c2nc(-c3ccccn3)cs2)c1 48314077 JELAGMNULNOJKT-MRXNPFEDSA-N 347.443 4.323 30 40 EIEB N#CCOc1ccc(NC(=O)C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)cc1 102198578 WFWBFCSSIGFNPC-IHWOHKJGSA-N 344.842 4.105 30 40 EIEB C=CCc1cc(/C=N/O)cc(OC)c1OCc1ccccc1Cl 409066068 LMWAWSDPJFIWMT-RGVLZGJSSA-N 331.799 4.464 30 40 EIEB COc1ccc(/N=C/c2ccc(Br)c([N+](=O)[O-])c2)cc1 62170 HCESTFFUUSSTGV-CXUHLZMHSA-N 335.157 4.117 30 40 EIEB C=CCNC(=S)NCC[C@@H]1[C@H](c2c(C)[nH]c3ccccc23)C1(C)C 3764158 GOXUGZPZDXDYSW-CRAIPNDOSA-N 341.524 4.256 30 40 EIEB CCOc1ccc2cc(/C=C/C(=O)c3ccc(C)cc3)c(=O)[nH]c2c1 4957406 OWZLYIDBEBNSBC-PKNBQFBNSA-N 333.387 4.131 30 40 EIEB CCN1/C(=C/C(=O)c2cccs2)Sc2cc3c(cc21)OCO3 5173704 OWEDGBRIKNLMQY-APSNUPSMSA-N 331.418 4.133 30 40 EIEB N#Cc1c(COc2ccccc2Br)cn2ccccc12 12870766 QQRFEWGXSQKIMG-UHFFFAOYSA-N 327.181 4.152 30 40 EIEB CCc1nc([C@H](C#N)C(=O)c2csc3c2CCCC3)sc1C 89282616 OKEQXVABITYUHI-GFCCVEGCSA-N 330.478 4.444 30 40 EIEB N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1NCCOc1ccccc1 96346342 LBEOIXFUNZCBPM-QZTJIDSGSA-N 345.402 4.308 30 40 EIEB CCCCCCCNC(=O)Cc1ncc(C(F)(F)F)cc1Cl 100925248 LWVUXJGJBIHNAJ-UHFFFAOYSA-N 336.785 4.383 30 40 EIEB C=CCOc1ccc(NC(=O)[C@H](CC)Oc2ccc(F)cc2)cc1 216360729 WXNQAMGQHJNJNG-SFHVURJKSA-N 329.371 4.187 30 40 EIEB N#CC(=NNc1ccc(F)c(Cl)c1)C(=O)c1ccc(Cl)cc1 254405922 ZKULFSMYRSFHKE-UHFFFAOYSA-N 336.153 4.307 30 40 EIEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(C)c3C)S2)c(C)c1 408774205 YDDBSVVDYKGPGP-YVLHZVERSA-N 339.464 4.150 30 40 EIEB CC1(C)CC(=O)C(=NNc2cc(Cl)c(Cl)c(Cl)c2)C(=O)C1 351348 TVXMWKACXBNTHZ-UHFFFAOYSA-N 347.629 4.373 30 40 EIEB COc1cccc(/C=N/N=C(c2ccccc2)c2ccccc2)c1O 3243904 NMXHHBSPFFDJDI-PXLXIMEGSA-N 330.387 4.272 30 40 EIEB COC1=C(C)[C@H]2C[C@H](OC)O[C@@H]3C[C@H]4CCCC[C@@]4(C)[C@H](C1=O)[C@@]23C 5464440 RDPDNOPHAUEXBD-ASYWQZNHSA-N 348.483 4.090 30 40 EIEB O=C1C(=Cc2ccc(-c3ccccc3C(=O)O)o2)C(=O)c2ccccc21 5584351 DAMLBIRBWLHGPN-UHFFFAOYSA-N 344.322 4.107 30 40 EIEB Cc1sc2nc(S[C@@H](C)C#N)n(C3CCCC3)c(=O)c2c1C 12802475 JPLMVRYZNLEBPR-VIFPVBQESA-N 333.482 4.194 30 40 EIEB CCCOc1ccc(Cl)cc1/C=N/NCc1ccccc1OC 20762728 HSSMREKFDIMUAW-FYJGNVAPSA-N 332.831 4.261 30 40 EIEB C#CCn1c(SCCOc2ccccc2Cl)nc2ccccc21 20897486 RNYXRTAAUQZRLM-UHFFFAOYSA-N 342.851 4.494 30 40 EIEB Cc1c(CN[C@H](C)CCc2ccc(OC(C)C)cc2)cc(C#N)n1C 48363726 SVPZBQLTPMYBMM-MRXNPFEDSA-N 339.483 4.103 30 40 EIEB O=C(Cc1ccccc1F)Nc1cccc(C#Cc2ccccc2)c1 71828732 KKTROEXDFWPLET-UHFFFAOYSA-N 329.374 4.407 30 40 EIEB C=CCCCN(C)C(=O)Nc1cccc(Br)c1COC 71915050 RXDRZWQZRUSWCC-UHFFFAOYSA-N 341.249 4.025 30 40 EIEB C=C(Cl)CNC(=O)Nc1cc(NC(=O)c2ccccc2)ccc1C 72290920 FLWUBCXRXQFHPW-UHFFFAOYSA-N 343.814 4.121 30 40 EIEB C[C@H](CC#N)N(C)C(=O)Nc1ccc(COCc2ccccc2)cc1 86299435 DWDNJBGRUURUOB-MRXNPFEDSA-N 337.423 4.169 30 40 EIEB CCCCOc1ccc(NC(=O)[C@](C)(CC(C)C)OC)cc1C#N 225793421 FLFWXRSIXXLWDU-IBGZPJMESA-N 332.444 4.127 30 40 EIEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccccc1 409281389 MHKPSQRSNUAUQT-UHFFFAOYSA-N 331.419 4.326 30 40 EIEB CC(C)c1ccc(/C=N/n2cnc3c([nH]c4ccc(F)cc43)c2=O)cc1 544141 XYFYQOPLJMPQQY-AUEPDCJTSA-N 348.381 4.023 30 40 EIEB CCc1cccc(CC)c1N/N=C/c1cc2cc(C(=O)OC)[nH]c2o1 4473066 IFFIOMHSRYGFRH-RGVLZGJSSA-N 339.395 4.118 30 40 EIEB CC(=C\c1ccccc1)/C=C1/S/C(=N/c2ccccc2O)NC1=O 5516757 LHVCWIROHIILMV-QKIOLIMFSA-N 336.416 4.230 30 40 EIEB C/C(=N\OCc1ccccc1C#N)c1nc2ccccc2n1C(F)F 22187955 LWMNRUGUUHLJRC-FSJBWODESA-N 340.333 4.244 30 40 EIEB CCOC(=O)c1ccccc1N/C(C)=C/C(=O)c1ccc(OC)cc1 32100325 IGVYRVOFIDCRLI-BUHFOSPRSA-N 339.391 4.071 30 40 EIEB COc1ccc(-c2cs/c(=N\N=C\c3ccccc3Cl)[nH]2)cc1 33790498 SEDUZIIUMXSMRA-VXLYETTFSA-N 343.839 4.340 30 40 EIEB Cc1cccc(C(=O)[C@@H](C#N)c2nc(-c3ccc(C#N)cc3)cs2)c1 58265807 SYJZVNUBCUOMPJ-QGZVFWFLSA-N 343.411 4.480 30 40 EIEB C[C@@H](CC#N)Sc1ccccc1NCC(=O)Nc1ccccc1 66861207 KKPMFSDNCKFJBW-AWEZNQCLSA-N 325.437 4.131 30 40 EIEB C=CCOC(=O)/C=C/c1ccc(-c2ccc(Br)cc2)o1 226256275 XKJCAAJILYKXRH-CSKARUKUSA-N 333.181 4.452 30 40 EIEB COc1cc(N2CCCC2)c(OC)cc1/C=N/c1ccccc1OC 409103751 FMRCKCSUPBMHIS-KGENOOAVSA-N 340.423 4.063 30 40 EIEB CCCCCCCn1cc(C(=O)OCC)c(=O)c2cc(F)ccc21 2276133 XPVZOYPGAJQXEA-UHFFFAOYSA-N 333.403 4.288 30 40 EIEB COc1cc(/C=C/C(=O)c2ccc3ccccc3c2)cc(OC)c1O 7740913 DUAZQAKEZDXYDV-JXMROGBWSA-N 334.371 4.459 30 40 EIEB CC/N=c1\scc(-c2ccc(Cl)cc2)n1/N=C/c1cccnc1 15910162 XDAMOEQPWOWJAP-ZUPVXLMDSA-N 342.855 4.068 30 40 EIEB N#Cc1nc(-c2ccccc2)oc1NC[C@H](c1ccco1)N1CCCC1 27562165 GTDUZVSSPVSJQG-QGZVFWFLSA-N 348.406 4.055 30 40 EIEB Cc1ccc(-c2csc([C@@H](C#N)C(=O)[C@H](C)OCC3CC3)n2)cc1 58308476 ZXQZONVTTKEMSO-BBRMVZONSA-N 340.448 4.110 30 40 EIEB N#C[C@@H](C(=O)c1ccc(Sc2ccccn2)cc1)c1ccccn1 78556510 WJPILHWAZRENLK-MRXNPFEDSA-N 331.400 4.118 30 40 EIEB CCCCOc1ccc(NC(=O)C2(OC)CCCCCC2)cc1C#N 225806517 OJLQMCBVUXWNLR-UHFFFAOYSA-N 344.455 4.415 30 40 EIEB CCCCCCCCCCNC(=O)C(=O)Nc1ccc(C)cc1C 408709835 XRVAFQGEWFSGDA-UHFFFAOYSA-N 332.488 4.499 30 40 EIEB C#CCOc1ccc2ccccc2c1C=C1C(=O)c2ccccc2C1=O 408820324 VOSAPVSQWCHKCE-UHFFFAOYSA-N 338.362 4.314 30 40 EIEB Cc1ccc(OCc2nc(C#N)c(N(C)Cc3ccccc3)o2)cc1 108442 XIYVJTVOHKXQQQ-UHFFFAOYSA-N 333.391 4.070 30 40 EIEB CC(=C/c1ccccc1)/C=N/N1CCN(Cc2ccc(C)cc2)CC1 13636110 UOHOVYKBZWJONO-QCNXKRQXSA-N 333.479 4.202 30 40 EIEB Cc1nc(N[C@H](C)Cc2ccccc2)c(C#N)c2c1COC(C)(C)C2 20840565 RBRXNMUAENMZRW-CQSZACIVSA-N 335.451 4.156 30 40 EIEB N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1NCCc1ccccc1 96346551 AHITXPXITHQFPL-MSOLQXFVSA-N 329.403 4.472 30 40 EIEB CC(C)(C)c1ccc(-c2nc(B3OC(C)(C)C(C)(C)O3)cs2)cc1 198091879 OHGBQINASHUEGX-UHFFFAOYSA-N 343.301 4.407 30 40 EIEB CC(C)Oc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1Cl 408908069 AQUMAIWXEHLXBT-ZDLGFXPLSA-N 333.775 4.481 30 40 EIEB O=C1C=CC2=N[C@@]3(c4ccccc4)CCC=C(c4ccccc4)N3C2=C1 506780 FUFIYGWTSAIFHZ-QHCPKHFHSA-N 338.410 4.454 30 40 EIEB O=C(O)c1ccc(COc2ccccc2/C=N/c2ccc(O)cc2)cc1 1098579 LBPVSXRXMOJLGJ-LPYMAVHISA-N 347.370 4.420 30 40 EIEB N#CCCN(C(=O)COc1ccc(Cl)cc1Cl)c1ccccc1 3382478 SLZZQAXKRWZZRX-UHFFFAOYSA-N 349.217 4.319 30 40 EIEB N#Cc1cccc(NC(=O)N(Cc2ccccc2)CC2CCOCC2)c1 69777170 GFAATJDEPNVAJW-UHFFFAOYSA-N 349.434 4.019 30 40 EIEB Cc1ccc(N/C=C(/C(=O)c2cccs2)C(=O)C(F)(F)F)cc1 100612316 ZWUIXYWYOXPDMQ-XFXZXTDPSA-N 339.338 4.367 30 40 EIEB C[C@H](CNc1ccccc1)/N=C(/O)c1cc(O)ccc1C(F)(F)F 330032298 LYFZNNXPZLCIBS-LLVKDONJSA-N 338.329 4.216 30 40 EIEB Cc1ccc2nc(SCC(=O)Nc3ccccc3C)c(C#N)cc2c1 422229 AEYFFYZQGUHVQJ-UHFFFAOYSA-N 347.443 4.454 30 40 EIEB CCOc1ccc(/N=C2/S/C(=C\c3ccco3)C(=O)N2CC)cc1 1012223 UOVJVXIHQBNZAL-MPOVVXLQSA-N 342.420 4.302 30 40 EIEB C[C@@H](Sc1nc2ccccc2s1)C(=O)Nc1ccc(C#N)cc1 5629276 RQLKQVSMJFBARA-LLVKDONJSA-N 339.445 4.287 30 40 EIEB CC/N=c1\scc(-c2ccc(C)c(C)c2)n1/N=C/c1cccnc1 12660992 YPANZYKVFJSCKG-TWMYKCPNSA-N 336.464 4.031 30 40 EIEB COc1ccc([C@@H]2CCCCCN2C(=O)c2cccc(C#N)c2)cc1 12787955 KCYHLPHIZLAEDH-FQEVSTJZSA-N 334.419 4.324 30 40 EIEB Cc1csc(/N=C2/N=C(Nc3nc(C)cs3)c3ccccc32)n1 17108125 GZJKUJAWRYDJCM-UHFFFAOYSA-N 339.449 4.167 30 40 EIEB CC/N=C1/S/C(=C/c2ccc(Cl)cc2Cl)C(=O)N1CC 35041853 GUEJHTWVXQKXLG-SGWOGTMZSA-N 329.252 4.306 30 40 EIEB CCCCCCCC(=O)N1CCN(C(=O)CCCCCCC)CC1 100171578 GHQWBFPQQGURFQ-UHFFFAOYSA-N 338.536 4.378 30 40 EIEB Cc1cc(O)c(C(=O)/C=C/c2ccc3c(c2)Cc2ccccc2-3)c(=O)o1 225394072 XCMWOKSMRKZNHF-VQHVLOKHSA-N 344.366 4.121 30 40 EIEB CCOc1ccc2ccccc2c1-c1c2c([nH]c(=N)c1C#N)CCCC2 408979657 NUXJCLSUXUGDKI-UHFFFAOYSA-N 343.430 4.464 30 40 EIEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(/C=N/O)cc1 409082508 SSKCLTHSVQUXIU-QGMBQPNBSA-N 326.230 4.214 30 40 EIEB Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3cccc(F)c3)S2)c1 8410956 IAQDPHBEXNZYOZ-YBEGLDIGSA-N 326.396 4.334 30 40 EIEB C=CCn1c(SCc2nc3ccccc3o2)nc2ccccc2c1=O 8542081 FECWRSZNEYJPAH-UHFFFAOYSA-N 349.415 4.016 30 40 EIEB O=C1C[C@H](c2cccc(Cl)c2)CC2=N[C@H]3CCCC[C@@H]3NC=C12 17067402 XPZRWRFTSAZIRS-COXVUDFISA-N 328.843 4.026 30 40 EIEB N#Cc1c(Cl)nc(N/N=C\c2ccccc2)c(Cl)c1Cl 32929304 KYQWHMPSDLOJMD-WSVATBPTSA-N 325.586 4.359 30 40 EIEB Cn1c(SCc2ccc(C#N)cc2Cl)nnc1-c1ccccc1 59484605 HFCLBAORUIIIMT-UHFFFAOYSA-N 340.839 4.299 30 40 EIEB CCOc1ccc(/N=C2\NC(=O)/C(=C/c3sccc3C)S2)cc1 96483766 SWYITMHMSKTQRF-GDNBJRDFSA-N 344.461 4.347 30 40 EIEB C=CCSc1nnc(NC(=O)CCc2ccc(C)c(C)c2)s1 224575317 ANMLZSHHLHBAHN-UHFFFAOYSA-N 333.482 4.004 30 40 EIEB Cc1ccc(/N=C2/NC(=O)/C(=C/C3=C[C@@H](F)CC=C3)S2)cc1C 256055286 AWCPJVZQARHJEC-FBKCMUNRSA-N 328.412 4.262 30 40 EIEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(C)cc2)S1 408858679 KOKWSCVMTARFGQ-BOPFTXTBSA-N 338.432 4.204 30 40 EIEB N#Cc1c(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)sc2c1CCC2 4739515 KSBKPAMFKQRYEQ-CNHKJKLMSA-N 347.783 4.126 30 40 EIEB O=C1COc2ccc(C(=O)/C=C/c3cccc4ccccc34)cc2N1 5335694 CQVXPDBCSJTOQK-CSKARUKUSA-N 329.355 4.067 30 40 EIEB C/C(O)=C1/C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(Cl)cc1 17823406 LWGHNYWTSMOYTN-KFTXABOISA-N 342.738 4.397 30 40 EIEB CCCN(CC(=O)Nc1ccccc1Cl)Cc1ccc(C#N)cc1 52825570 BEQRBGQFSASFSK-UHFFFAOYSA-N 341.842 4.062 30 40 EIEB C=CCCCN(C)C(=O)Nc1ccc(OCc2cccnc2)cc1 77447453 CLLDFFPYQLRWOG-UHFFFAOYSA-N 325.412 4.091 30 40 EIEB CCCC[C@@](C)(OCCC)C(=O)Nc1ccc(OCC)c(C#N)c1 225846302 OFGSFPTWLZHSGV-LJQANCHMSA-N 332.444 4.271 30 40 EIEB C=CCOc1ccc(NC(=O)C2(c3ccccc3)CCCCC2)cn1 225931322 JDVLWEOZKARUPK-UHFFFAOYSA-N 336.435 4.487 30 40 EIEB CC[C@@H]1CCc2sc(-c3nnc(S[C@H](C)C#N)n3C)cc2C1 5776370 QDOIBKNWULSQLE-GHMZBOCLSA-N 332.498 4.063 30 40 EIEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(O)c(Cl)c3)S2)cc1 6044376 SAWRVKQJFDRAMU-DHDCSXOGSA-N 344.823 4.246 30 40 EIEB Cc1ccc(COc2ccc(/C=N/N=c3/[nH]c(C)cs3)cc2)cc1 11992149 QAFZGJBQUHJXQI-RGVLZGJSSA-N 337.448 4.207 30 40 EIEB CN(C)c1oc(-c2ccc(COc3ccc(Cl)cc3)o2)nc1C#N 12418926 VROHDSDJZRUOEG-UHFFFAOYSA-N 343.770 4.105 30 40 EIEB Cc1cccc(-c2nnc(SCCCC#N)n2Cc2ccco2)c1 14249520 ZVAIKEJPZAKYAV-UHFFFAOYSA-N 338.436 4.291 30 40 EIEB C=CCc1ccc(O[C@H](C)Cc2ccc(OC)c(OC)c2)c(OC)c1 49181112 HIENDSLJNWIKCF-OAHLLOKOSA-N 342.435 4.451 30 40 EIEB biogenic,in-vitro CCC(C#CCN1CCCC[C@@H]1c1cccnc1)(CC)OCCC#N 55246709 RIVTVWBERKXSNN-HXUWFJFHSA-N 339.483 4.101 30 40 EIEB Cc1ccc(CC(=O)[C@@H](C#N)/C(O)=N/c2ccccc2Cl)cc1 58285383 XEAIXYICWIKIAM-CQSZACIVSA-N 326.783 4.188 30 40 EIEB Cc1nnc(SCCC(C#N)(c2ccccc2)c2ccccc2)[nH]1 193067008 WCNQSJLUUGCLEC-UHFFFAOYSA-N 334.448 4.105 30 40 EIEB C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1ccc(C(=O)OCC)cc1)C2 468921 CXBVUQWXOGDQKD-YWZLYKJASA-N 327.424 4.184 30 40 EIEB Cc1cc2nc3c(C#N)c4n(C)c5ccccc5n4c3nc2cc1C 3192109 IKNLOVIIYYIFRD-UHFFFAOYSA-N 325.375 4.016 30 40 EIEB Cc1sc(NC(=O)CCSc2ccc(F)cc2)c(C#N)c1C 4570330 WLOABIXUOYCYJU-UHFFFAOYSA-N 334.441 4.497 30 40 EIEB N#Cc1cc([N+](=O)[O-])ccc1NCCNc1cccc2ccccc12 5699045 PNECWUMIGQOFHF-UHFFFAOYSA-N 332.363 4.144 30 40 EIEB C=CCc1cc(C(=O)NCCSCc2ccccc2)ccc1OC 14396780 MTSNPTWUGPUYBX-UHFFFAOYSA-N 341.476 4.087 30 40 EIEB CCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccc1 16741479 ZQPGOEGMACOSHG-INIZCTEOSA-N 341.432 4.127 30 40 EIEB COc1cc2c(c(OC)c1)[C@H](c1ccc(C)o1)C1=C(CCCC1=O)N2 18200451 MGVYQXSHUSWWEB-HXUWFJFHSA-N 339.391 4.170 30 40 EIEB Cc1c(OCC#N)ccc2c1O/C(=C\c1cn(C)c3ccccc13)C2=O 28182770 WBORTTVCQKMBLW-ODLFYWEKSA-N 344.370 4.005 30 40 EIEB COc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)cc1 408749549 QNMKJOJKFBHRCX-OQLLNIDSSA-N 344.823 4.240 30 40 EIEB COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1Cl 409107446 PXGBTLDTPGGONA-IFRROFPPSA-N 329.709 4.208 30 40 EIEB CC(C)N1C(=O)/C(=N/c2sc3c(c2C#N)CCCC3)c2ccccc21 409144538 KPECWICBZWBXPT-RELWKKBWSA-N 349.459 4.374 30 40 EIEB C=CCn1c(=S)[nH]c2sc(C)c(-c3ccc(F)cc3)c2c1=O 3308315 AZDHSNJREIEDDP-UHFFFAOYSA-N 332.425 4.421 30 40 EIEB CN1/C(=C/C(=O)CCCOc2ccccc2)Sc2ccccc21 4482863 PUGGRSAZKIQWMA-RGEXLXHISA-N 325.433 4.498 30 40 EIEB Cn1c([C@@H](C#N)C(=O)c2ccc(C(C)(C)C)cc2)nc2ccccc21 12603762 AMOYUDNYHSWBRD-INIZCTEOSA-N 331.419 4.361 30 40 EIEB O=C(O)CSc1ccc(C(=O)/C=C/c2ccccc2F)cc1F 13005733 VWBZQPBBOIAZRH-FNORWQNLSA-N 334.343 4.038 30 40 EIEB Cc1ccc([C@@H]2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)[C@H]32)cc1 17479845 WUKDIDPVRVJYDY-CTNGQTDRSA-N 341.410 4.401 30 40 EIEB CCOc1cc(-c2cc(-c3ccc(C)cc3)nc(N)c2C#N)ccc1O 19095814 SIJCJCOPAZBUEN-UHFFFAOYSA-N 345.402 4.282 30 40 EIEB C=CCN1C(=O)/C(=C/c2cc(Cl)ccc2OCC)SC1=S 41078007 VIKXYZKILSJQNA-LCYFTJDESA-N 339.869 4.126 30 40 EIEB COc1ccc(C(=O)/C=C/Nc2cccc3c2CCCC3)cc1OC 44843563 YAHYEFZGCVYSFG-OUKQBFOZSA-N 337.419 4.391 30 40 EIEB O=C1Oc2ccc(Cl)cc2N/C1=C/C(=O)c1ccc(Cl)cc1 100106803 QEIDWOGNYLRLFJ-MDWZMJQESA-N 334.158 4.091 30 40 EIEB CCCCCCCCCOC[C@@H](O)COc1ccccc1[N+](=O)[O-] 104136398 POSXDFLZSCLVQT-MRXNPFEDSA-N 339.432 4.102 30 40 EIEB CN(C)c1ccc(/C=C/C=N/N=C2\NC(C)(C)Cc3ccccc32)cc1 2309798 UWOSJUZJGCQFTD-OQXHBXOGSA-N 346.478 4.123 30 40 EIEB Cc1cccc(C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C#N)c1 6316885 REPWGFGHOTXVEV-UHFFFAOYSA-N 342.420 4.054 30 40 EIEB Cc1cc(Br)c(O)c(/C=N/c2ccccc2[N+](=O)[O-])c1 8300575 MCYYAHLHUXOOEC-LZYBPNLTSA-N 335.157 4.122 30 40 EIEB C=CCCO[C@H](C)C(=O)[C@H](C#N)c1nc2cc(Cl)ccc2s1 67799061 GWBOSTLLYGECIN-PWSUYJOCSA-N 334.828 4.107 30 40 EIEB OC1=NC(=N/c2cc(F)c(F)c(F)c2)/C(=C/c2ccncc2)S1 72400836 IGXZGEFUBBZNOZ-XGICHPGQSA-N 335.310 4.231 30 40 EIEB O/C(CN(Cc1cccs1)C[C@@H]1CCCO1)=N\c1cccc(F)c1 82098450 ACYBWLXXOQTKIY-INIZCTEOSA-N 348.443 4.156 30 40 EIEB CCOC(=O)c1c(-c2ccc(C)cc2)oc2cc(C#N)c(C#N)cc12 96336801 FGMDJKSNODSVAM-UHFFFAOYSA-N 330.343 4.328 30 40 EIEB CCCCCCCCNC(=O)C(=O)Nc1ccc(OCCCC)cc1 100993322 FFKZXXWFKSRWIT-UHFFFAOYSA-N 348.487 4.281 30 40 EIEB CCc1ccc(/N=C2\C(=O)N(CN3CCCCC3)c3ccccc32)cc1 104522632 SVIDJXRARYGZLK-LNVKXUELSA-N 347.462 4.160 30 40 EIEB C=CCN(c1c(C)cc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 224691212 ZWHULVPUBGGKIK-UHFFFAOYSA-N 329.465 4.302 30 40 EIEB CCCOc1ccc(NC(=O)C2(OCC)CCCCC2)cc1C#N 225829898 VAEWSRYYKRFZSL-UHFFFAOYSA-N 330.428 4.025 30 40 EIEB C/C(C=Nn1c(S)nnc1-c1ccc(C)cc1)=C\c1ccccc1 253616981 LQWBJPNUIFMSCU-YZIXDGRDSA-N 334.448 4.480 30 40 EIEB 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 253617472 OIDVIXDTUUEECQ-BGECACFLSA-N 328.496 4.353 30 40 EIEB COc1ccc2ccccc2c1/C=N/Nc1nc2ccccc2n1C 408659121 OUAOTIPZQOSLED-FYJGNVAPSA-N 330.391 4.181 30 40 EIEB O=C(COc1ccccc1/C=N/c1ccccc1)Nc1ccccc1 409201444 MXVWZOZIHNQYCC-PXLXIMEGSA-N 330.387 4.455 30 40 EIEB O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc(N3CCCC3)cc2)c1O 3213519 UPPPWFCTGYSZJT-YBFXNURJSA-N 345.786 4.305 30 40 EIEB C=CCNc1nc(C(=O)OCc2ccc(Cl)cc2Cl)cs1 5040301 ONJXKAXYVKQNBK-UHFFFAOYSA-N 343.235 4.405 30 40 EIEB Cc1ccc(S(=O)(=O)O/N=C2\CCC(C)(C)c3ccccc32)cc1 5105010 ALFIHQBYGADUPZ-CZIZESTLSA-N 343.448 4.176 30 40 EIEB N#Cc1cccc(C(=O)N2CCC(c3cc4ccccc4[nH]3)CC2)c1 69530784 LRVRSIKYKFZQOC-UHFFFAOYSA-N 329.403 4.059 30 40 EIEB COc1ccc2c(c1)OCc1sc(/N=C/c3ccc(C)o3)nc1-2 408722834 NSACXICKYCWLAV-QGMBQPNBSA-N 326.377 4.363 30 40 EIEB COc1cc(/C=N\c2ccc3ccccc3c2)ccc1O[C@H](C)C(=O)O 409015569 RNKXMPVIZWJLHF-BXSODOALSA-N 349.386 4.451 30 40 EIEB C=C(C)C(=O)OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 1083809846 SETPXWJMZSBKFB-UHFFFAOYSA-N 332.162 4.169 30 40 EIEB Cc1cccc(OCCC(=O)[C@@H](C#N)c2nc3ccccc3s2)c1 2624751 RBVWOASMJWUJLC-OAHLLOKOSA-N 336.416 4.250 30 40 EIEB CCCOc1ccc(/C=N/Nc2ncc(-c3ccccc3)cn2)c(O)c1 4713180 NEQGWUGNYMQBCK-OEAKJJBVSA-N 348.406 4.084 30 40 EIEB C#CCn1c(COc2ccc(/C=C/C)cc2OC)nc2ccccc21 4802627 GTCVZWWYVUFYMB-XBXARRHUSA-N 332.403 4.290 30 40 EIEB O=C(O)C[C@@H](/N=C(\S)Nc1ccccc1)c1ccc(Cl)cc1 5934355 STNXPTGJAVYEPR-CQSZACIVSA-N 334.828 4.254 30 40 EIEB Cc1ccc(Cc2nnc(SCc3ccccc3C#N)o2)cc1C 20196844 QMQUYGQEBSAPIT-UHFFFAOYSA-N 335.432 4.441 30 40 EIEB C=CCN(C(=O)c1sc2nc(CC)nc(C)c2c1C)C1CCCC1 60559921 MUYXAWQTVFIBQQ-UHFFFAOYSA-N 343.496 4.441 30 40 EIEB N#Cc1cc(C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)F)cn1 97949906 GOOZMZZKMXRJKJ-UHFFFAOYSA-N 340.120 4.261 30 40 EIEB COc1ccc(/C=C2/CC/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)cc1 98054323 DBSJMESCDIMEHE-QJWWANOYSA-N 335.359 4.433 30 40 EIEB N#C[C@H](CCc1ccccc1)C(O)=Nc1c[nH]nc1-c1ccccc1 330032065 HUHVBZBSMNBLPF-KRWDZBQOSA-N 330.391 4.437 30 40 EIEB CCn1c(SCc2ccc(C#N)cc2)nnc1-c1cccc(C)c1 5477935 WVWXHKWDJSCDHS-UHFFFAOYSA-N 334.448 4.437 30 40 EIEB CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]21CO1 5640440 CMBIUIQSXCSGJQ-SRHPJPHMSA-N 326.436 4.237 30 40 EIEB Cc1ccc[n+](CC(=O)[C@H]2CC[C@@H]3C[C@@H]4CCCC[C@@H]4C[C@@H]3C2)c1 5734891 ONRJPHITCTVEJS-XIYVOTBMSA-N 326.504 4.484 30 40 EIEB O=C1Nc2ccccc2/C1=N\Nc1nc2ccccc2c2ccccc12 6045805 WLPGUAJENLLTOA-UHFFFAOYSA-N 338.370 4.156 30 40 EIEB O=C(O)c1ccc(/N=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1 9324243 GMPRSJCNGZEALI-RGVLZGJSSA-N 335.315 4.094 30 40 EIEB O=C(CN/C=C\C(=O)c1ccc(Cl)cc1Cl)c1ccccc1 16476558 VIEXUQIFZNVEEH-HJWRWDBZSA-N 334.202 4.162 30 40 EIEB N#Cc1cccc(NC(=O)CSCc2ccc(F)cc2Cl)c1 24067124 GZZZXBZAOVLOPO-UHFFFAOYSA-N 334.803 4.223 30 40 EIEB N#Cc1ccc(C(=O)N2Cc3ccccc3[C@@H](c3ccccc3)C2)cc1 24928564 IDQSBRHVDMGJBV-JOCHJYFZSA-N 338.410 4.346 30 40 EIEB Oc1ccc(/C(=N/Nc2nc3ccccc3[nH]2)c2ccccc2)cc1 51012682 WRRJWEGFJSODOK-FCDQGJHFSA-N 328.375 4.133 30 40 EIEB C/C(=N\OCc1ccc(C#N)cc1)c1nc2ccccc2n1C(F)F 54444423 QNJXLOHLLJDURL-FSJBWODESA-N 340.333 4.244 30 40 EIEB C[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)[C@H](C#N)c1ccccn1 96416156 JWXXCVRKQDLWSN-SWLSCSKDSA-N 332.325 4.155 30 40 EIEB CCCCCCCCCCCCOC(=O)CSc1nnc[nH]1 100928414 NQHYGEYUPKQOTH-UHFFFAOYSA-N 327.494 4.361 30 40 EIEB CCCCCCCC(=O)N1N=C(CCCC)C[C@]1(O)C(F)(F)F 101493994 RSRBTOBTPSWHPA-HNNXBMFYSA-N 336.398 4.376 30 40 EIEB C=CCOC(=O)c1ccc(OCc2ccccc2Cl)c(OC)c1 216809617 FLYYMPSDKRTCMY-UHFFFAOYSA-N 332.783 4.270 30 40 EIEB COc1ccc(/C=C2\Cc3ccccc3C2=O)cc1Br 247174 WSQCVNJYUZXOJY-MDWZMJQESA-N 329.193 4.280 30 40 EIEB Sc1nnc(-c2ccc(Cl)cc2Cl)n1/N=C\c1ccco1 550817 XAILHIOUPNNCFU-APSNUPSMSA-N 339.207 4.016 30 40 EIEB O=C1CCC(/C=N/Nc2ccccc2)=C(Cl)N1c1ccccc1 2144970 UONAOLFJFMHXLC-DEDYPNTBSA-N 325.799 4.362 30 40 EIEB C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1sc2c(c1C#N)CCC2 2764483 UXSCSIHUFKBDPZ-SNVBAGLBSA-N 346.839 4.168 30 40 EIEB N#Cc1ccc(-c2ccccc2)nc1SCCO[C@H]1CCCCO1 4451095 MTOVTVBMNCIBAH-SFHVURJKSA-N 340.448 4.256 30 40 EIEB Oc1cccc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1 4897911 JYXMPCMBZPEOJL-CAOOACKPSA-N 340.235 4.020 30 40 EIEB C(=N/Nc1c2c(nc3ccccc13)CCCC2)\c1ccc2c(c1)OCO2 5594106 HOIYGEMGNXZXOH-WSDLNYQXSA-N 345.402 4.288 30 40 EIEB Cc1ccc(N/N=C/c2c(Cl)nc3sccn23)cc1Cl 7941463 XQKCOHLFJILPQC-FRKPEAEDSA-N 325.224 4.457 30 40 EIEB COc1cc(C(=O)/C=C/c2cccc(Br)c2)ccc1O 8322718 AZFXALXSKKXEIX-FNORWQNLSA-N 333.181 4.059 30 40 EIEB C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(OC)nc2)c1 8631618 NEESLYVREJUFDE-UHFFFAOYSA-N 325.412 4.180 30 40 EIEB Cc1nn(CC(C)C)c(Cl)c1/C=C1\Cc2c(O)cccc2C1=O 11549148 NTHJPJCHSQGFDD-KPKJPENVSA-N 330.815 4.029 30 40 EIEB C=C(C)COc1ccc(-c2ncncc2-c2ccccc2OC)c(O)c1 12477773 AIJXJIIIVJEITK-UHFFFAOYSA-N 348.402 4.480 30 40 EIEB biogenic CC(C)c1csc([C@@H](C#N)C(=O)/C=C/c2ccc(Cl)nc2)n1 89493854 UPLSLOVZOQRNLB-PYEVWLCESA-N 331.828 4.205 30 40 EIEB C#CCOc1ccc2ccccc2c1CNc1ccc([N+](=O)[O-])cc1 408608064 MLRJJGPVBAQAPA-UHFFFAOYSA-N 332.359 4.372 30 40 EIEB C=CCCCCCCCCCCC[C@@H](O)C[C@H](O)COC(C)=O 3979034 NLBYRERHXBTBBR-MOPGFXCFSA-N 328.493 4.139 30 40 EIEB endogenous,in-man C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(Br)cc1 5612712 MMNCHMXSULBLSO-VXLYETTFSA-N 329.201 4.162 30 40 EIEB CC(C)(C)OC(=O)N1CCC(c2nc3ccccc3cc2C#N)CC1 14000338 FMWPCGPLPWDWND-UHFFFAOYSA-N 337.423 4.221 30 40 EIEB C=CCc1cc(C(=O)NCCSC2CCCCC2)ccc1OC 14400878 KXFHTGJJFALKMW-UHFFFAOYSA-N 333.497 4.219 30 40 EIEB CCOc1ccccc1[C@@H]1C(C(C)=O)=C(C)Nc2nc3ccccc3n21 19959522 KGVJDDABIPYABL-HXUWFJFHSA-N 347.418 4.313 30 40 EIEB C[C@H](Nc1ccc(C(C)(C)C)cc1)C(=O)Nc1sccc1C#N 28874140 FOGMRPRDULCWOV-LBPRGKRZSA-N 327.453 4.356 30 40 EIEB Cc1cc(OCc2cccc(C#N)c2)ccc1NC(=O)c1ccncc1 69442682 VMNHPAMFFXAODE-UHFFFAOYSA-N 343.386 4.093 30 40 EIEB Cc1cccc(Cc2c(N)cc(C#N)n2CCOc2ccc(F)cc2)c1 225863199 IHNPEJYTNDQNLF-UHFFFAOYSA-N 349.409 4.059 30 40 EIEB Brc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 408931576 NKIKINFKUGSXQD-CPNJWEJPSA-N 345.240 4.036 30 40 EIEB C=C(C)CSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1 2394618 ZHGDYIDSZRWBSI-LBPRGKRZSA-N 341.477 4.350 30 40 EIEB COc1ccc(C(=O)/C=C/c2ccc(-n3ccnc3)c(F)c2)cc1F 12749176 PLRDTWCDTBVNHI-ZZXKWVIFSA-N 340.329 4.055 30 40 EIEB N#Cc1cccc(COc2cccc(NC(=O)c3ccccc3)c2)c1 32291990 QYSULUCRHZXLPH-UHFFFAOYSA-N 328.371 4.390 30 40 EIEB C[C@@H](CC(=O)[C@H](C#N)c1ccc(C(F)(F)F)cn1)c1ccccc1 41556525 YTSMFGQLQYDWEA-SWLSCSKDSA-N 332.325 4.470 30 40 EIEB C[C@H](N[C@@H](C)c1ccc2ccccc2c1)C(=O)Nc1sccc1C#N 57347533 GIJKVSKWOBCCHS-KBPBESRZSA-N 349.459 4.451 30 40 EIEB N#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95671200 NBBJALWGNSZLRP-UHFFFAOYSA-N 345.058 4.249 30 40 EIEB CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1cccc2ccccc12 101374009 UJTJPEDJWDNDPC-ZBJSNUHESA-N 328.375 4.030 30 40 EIEB CCCOc1ccc(NC(=O)C2(OC)CCCCCC2)cc1C#N 225806470 WIPWSYLJAZOVQR-UHFFFAOYSA-N 330.428 4.025 30 40 EIEB CC1(C)CC(=O)C=C(Nc2cc(C(=O)c3ccccc3)ccc2N)C1 497633 OYYBTQZRTDCTKP-UHFFFAOYSA-N 334.419 4.185 30 40 EIEB C=CCn1c(CCC(=O)O)ccc1-c1ccc(Br)cc1 559681 IVJRNIYEBDBKCK-UHFFFAOYSA-N 334.213 4.121 30 40 EIEB Cc1ccc(NC(=S)N/N=C/c2ccc3ncccc3c2)c(C)c1 3308309 WFBYGAMLVVCWQR-CIAFOILYSA-N 334.448 4.172 30 40 EIEB N#Cc1ccc(NC(=O)COc2ccc(Oc3ccccc3)cc2)cc1 3350522 JYVWCPQEXWDEML-UHFFFAOYSA-N 344.370 4.368 30 40 EIEB Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1C1CCCCC1 4047985 YDFMDRLGCJEVIB-RGVLZGJSSA-N 341.415 4.359 30 40 EIEB C[C@@H]1CCC[C@@H](C)N1/N=C/c1ccc(OC(F)F)cc1OC(F)F 7026656 BNPCNCCHLHRSHX-FRFNHQSMSA-N 348.340 4.486 30 40 EIEB CC/C(=N\NCc1ccc(Cl)cc1)c1ccc(OC)cc1OC 10119167 CAOQIWCBVAHMNS-HEHNFIMWSA-N 332.831 4.261 30 40 EIEB CCCOc1ccc(-c2nc(SC)nc(Cl)c2C#N)cc1OC 12016270 QGXVZPRONCVHOE-UHFFFAOYSA-N 349.843 4.188 30 40 EIEB CCO[C@@H](C)c1nc(C(=O)Nc2sc(C)c(CC)c2C#N)cs1 95960738 ZOJWAZOJADWTIF-VIFPVBQESA-N 349.481 4.297 30 40 EIEB Cc1ccc(C)c2c1OC/C(=C/c1cnn(Cc3ccccc3)c1)C2=O 96298038 FOZJAQULACZKMR-GRSHGNNSSA-N 344.414 4.207 30 40 EIEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1C[C@@H]1c1ccccc1 98055441 UZPYAKQOLYAZDE-WCOBSMKMSA-N 340.339 4.095 30 40 EIEB CCCCCCC[C@@H](O)CC(=O)O[C@@H](CCCCC)CC(=O)O 201728978 HUUZVLXJQFVYMO-CVEARBPZSA-N 330.465 4.065 30 40 EIEB biogenic,in-vitro COc1cc(/C=C/C(=O)c2cc3ccccc3o2)cc(OC)c1OC 5129477 VFDLHRNLZKPQNI-CMDGGOBGSA-N 338.359 4.355 30 40 EIEB Cc1ccc(C[C@@H](C#N)Sc2nnc(Cc3ccccc3)o2)cc1 6880037 RUKLTSSWFBXHOM-KRWDZBQOSA-N 335.432 4.196 30 40 EIEB CCC(=O)C1=C(Nc2ccc(OC)cc2)C[C@@H](c2ccccc2)CC1=O 8773290 HAVWZLVEMPJTIP-MRXNPFEDSA-N 349.430 4.487 30 40 EIEB COc1ccc(C(=O)/C=C/c2cc([N+](=O)[O-])ccc2Cl)cc1OC 15545088 KLBMEPNVZBRXFG-XVNBXDOJSA-N 347.754 4.162 30 40 EIEB CCCc1nc(C)c(C(=O)[C@H](C#N)c2nc3ccccc3o2)s1 54736610 JRDGLWSXOTWHFR-NSHDSACASA-N 325.393 4.035 30 40 EIEB C[C@H]1CCC[C@H](C)N1CC#CC(O)(c1ccccc1)c1ccccc1 96194472 KPKZOZWJISONAI-PMACEKPBSA-N 333.475 4.189 30 40 EIEB COc1cc(/C=N\c2ccc3ccccc3c2)ccc1O[C@@H](C)C(=O)O 409015573 RNKXMPVIZWJLHF-CRRPLPBISA-N 349.386 4.451 30 40 EIEB COc1ccc(CNc2oc(/C=C/c3ccccc3)nc2C#N)cc1 5176190 XZQPRZXTUAITLS-FMIVXFBMSA-N 331.375 4.337 30 40 EIEB CCN1C=C(C(=O)/C=C/c2ccc(C)cc2)[C@@H](c2ccccc2)NC1=O 12391342 DGIVDTSICOMJGG-QZMUEMGWSA-N 346.430 4.248 30 40 EIEB CSc1nsc(S/C=C\C(=O)c2ccc(Cl)cc2)n1 16248829 AMDUCQYFJKTWQC-SREVYHEPSA-N 328.871 4.402 30 40 EIEB C=CCOc1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 20567868 YVJZMVVEBSKABS-UHFFFAOYSA-N 332.743 4.065 30 40 EIEB CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1ccc(C)cc1)C2=O 20624352 AKRQFJOAPRSHKS-UNOMPAQXSA-N 337.419 4.159 30 40 EIEB CCn1cc(/C=C2\Oc3cc(OCC#N)ccc3C2=O)c2ccccc21 28182768 HIVSSAUWSYPIMU-JAIQZWGSSA-N 344.370 4.180 30 40 EIEB Cc1ccc(/C=C/C(=O)c2ccc(NC(=O)NC(C)C)cc2)s1 36832192 BIWRIVAVBRKUPM-ZHACJKMWSA-N 328.437 4.483 30 40 EIEB COc1ccc(NC(=O)c2ccccc2SCC#N)c2cccnc12 95396454 PTXIXZRCNDQZCZ-UHFFFAOYSA-N 349.415 4.111 30 40 EIEB O=C(O)c1ccc(/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 408913081 KOWKVRQMJLWDRM-ODLFYWEKSA-N 336.303 4.304 30 40 EIEB CC(C)C1CC(=O)C(=CNc2ccc(OC(F)(F)F)cc2)C(=O)C1 2550050 YMSMECORSPOZQO-UHFFFAOYSA-N 341.329 4.085 30 40 EIEB Oc1ccc(Br)cc1/C=N/Nc1nc2ccccc2s1 4413162 OCVIGUACSOHJHP-LZYBPNLTSA-N 348.225 4.210 30 40 EIEB Cc1ccccc1/N=C1\NC(=O)/C(=C/c2cn(C)c3ccccc23)S1 9016038 ZUAQPVQHUSBJND-WQRHYEAKSA-N 347.443 4.378 30 40 EIEB CC(=O)c1cc(C#N)c(SCc2cc(-c3ccccc3)on2)nc1C 9053839 ZGGUENZHSLKBKV-UHFFFAOYSA-N 349.415 4.412 30 40 EIEB Cc1ccc(-c2nc(CS/C(N)=N/Cc3ccco3)cs2)o1 30516027 BIKYDEUJMQPWMB-UHFFFAOYSA-N 333.438 4.053 30 40 EIEB Cc1cc(O[C@H](C)C(=O)Nc2sccc2C#N)ccc1C(C)C 48356537 PAZLYOTVICSFMR-CYBMUJFWSA-N 328.437 4.458 30 40 EIEB COc1ccc(-c2csc([C@@H](C#N)C(=O)C[C@@H]3C=CCC3)n2)cc1 58305123 NXNBRXXYEAJERZ-CJNGLKHVSA-N 338.432 4.351 30 40 EIEB CCO[C@H](C)c1nc(C(=O)Nc2sc(C)c(CC)c2C#N)cs1 95960737 ZOJWAZOJADWTIF-SECBINFHSA-N 349.481 4.297 30 40 EIEB C=CCOc1cccc(NC(=S)NCCCc2ccc(C)cc2)c1 225389427 VASPHFACIPMLRR-UHFFFAOYSA-N 340.492 4.479 30 40 EIEB CCCCC[C@@](C)(OC)C(=O)Nc1ccc(OC(C)C)c(C#N)c1 225802535 OTDYHURBDMKIFG-LJQANCHMSA-N 332.444 4.269 30 40 EIEB OC(=Nc1c[nH]nc1-c1ccccc1F)[C@H](O)c1ccccc1Cl 330031855 DZYCBFYWPNBRBX-MRXNPFEDSA-N 345.761 4.191 30 40 EIEB Cc1ccc2nc([C@H]3CCCN(Cc4cccc(C#N)c4F)C3)[nH]c2c1 611374393 NWDFIEPCBYTEOE-KRWDZBQOSA-N 348.425 4.262 30 40 EIEB CC(=O)C1=NN(c2ccccc2)[C@H](C#CC(C)(C)C)N1c1ccccc1 3672759 SRDTZRAXBPUPEP-HXUWFJFHSA-N 345.446 4.291 30 40 EIEB Cn1c(CNc2ccc(Cl)cc2[N+](=O)[O-])c(C#N)c2ccccc21 4183380 RFJHIODQCHUSBT-UHFFFAOYSA-N 340.770 4.224 30 40 EIEB N#CC1(C#N)[C@H](c2cccc(F)c2)[C@H]1C(=O)C12CC3CC(CC(C3)C1)C2 4652921 FBHBGRMZWXDZHZ-RLERJZMCSA-N 348.421 4.358 30 40 EIEB Cc1cc(N/N=C/c2ccc(Cl)cc2)c2cc3c(cc2n1)OCO3 5552536 HVPGFGXSGHZPGN-AWQFTUOYSA-N 339.782 4.371 30 40 EIEB Cn1nccc1/C=C(/C(=O)c1ccccc1)c1nc2ccccc2s1 26432429 DJNYTCGWOLOPES-SSZFMOIBSA-N 345.427 4.453 30 40 EIEB COC(=O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C 43758865 NYAVTQHXZMLSRY-BGIWSMOFSA-N 328.452 4.084 30 40 EIEB N#CCN(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl 54246733 ZQFHUPAIOZMPLF-UHFFFAOYSA-N 333.218 4.088 30 40 EIEB O=C(/N=C1/N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccccc1 102662948 XGHJMUNQNCCKAE-FCDQGJHFSA-N 347.805 4.138 30 40 EIEB F[C@@H](C(F)(F)F)C(F)(F)COC(F)(F)[C@@H](F)C(F)(F)F 103537944 GQQWJNYJEIXIED-GBXIJSLDSA-N 332.084 4.032 30 40 EIEB N#Cc1cc(N)c(Oc2ccc(F)cc2)n1Cc1cccc(F)c1 225882995 WLUQVYRCBXBQBK-UHFFFAOYSA-N 325.318 4.061 30 40 EIEB CC(C)c1ccccc1-n1c(SCC#N)nc2ccccc2c1=O 4979699 ZCIJTTBQHIHDPZ-UHFFFAOYSA-N 335.432 4.125 30 40 EIEB CO/N=C1/C[C@H](C)Cc2nnc(-c3ccc(Cl)cc3Cl)cc21 5211532 IDIHQEKFIQIKTB-QSAFZBORSA-N 336.222 4.383 30 40 EIEB O=C(O)c1ccccc1/C=N\N=C1c2ccccc2-c2ccccc21 13703967 AMULTEKXIYUBCP-XKZIYDEJSA-N 326.355 4.237 30 40 EIEB in-vitro Cc1ccc([C@@H]2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)[C@@H]32)cc1 19209059 WUKDIDPVRVJYDY-TZIWHRDSSA-N 341.410 4.401 30 40 EIEB C/C(=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1scnc1C 41699637 STZFHAKVXSIYNW-QGMBQPNBSA-N 344.318 4.215 30 40 EIEB CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)COc1ccc(C#N)cc1 72277190 CQHLIKHSVVFTQR-RTWAWAEBSA-N 348.446 4.122 30 40 EIEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(Cl)c(Cl)c2)c1 408595192 VWPIORPOIGNLDH-CAOOACKPSA-N 325.151 4.452 30 40 EIEB COc1cc(N2CCCC2)c(OC)cc1/C=N\c1ccccc1F 409103022 CNKMHTGPNJGYCD-BKUYFWCQSA-N 328.387 4.194 30 40 EIEB Cc1cccc(NC(=O)CSc2nc3c(C)cccc3cc2C#N)c1 410785 XQICCDOAYYNLSV-UHFFFAOYSA-N 347.443 4.454 30 40 EIEB Cc1ccc(/N=C/c2c(C)c(Cl)c(C)c([N+](=O)[O-])c2O)c(O)c1 3115515 WUVOJFUZOALKBD-CNHKJKLMSA-N 334.759 4.335 30 40 EIEB CCN1C(=O)/C(=C\c2ccccc2O)S/C1=N/c1ccc(C)cc1 3983304 ULDYUPSFWIVPKL-KFBYJWCXSA-N 338.432 4.325 30 40 EIEB O=[N+]([O-])c1cc(Cl)cc(/C=N/C23CC4CC(CC(C4)C2)C3)c1O 4736816 RYSNNKOLXCMXQH-DJKKODMXSA-N 334.803 4.342 30 40 EIEB C[C@@H]1CCc2c(sc(NC(=O)Cc3ccc(F)cc3)c2C#N)C1 5268336 HFFOALGNQFXSMP-LLVKDONJSA-N 328.412 4.065 30 40 EIEB O=C(/C=C/N1CCC(=Cc2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1 6863974 NHFUPOCEKKYUJY-NTCAYCPXSA-N 348.402 4.471 30 40 EIEB CC(C)(C)c1ccc(/C=N/N=C(/S)NCc2ccccc2)cc1 8692134 WXKKXAMHSBCZEU-KGENOOAVSA-N 325.481 4.394 30 40 EIEB CC1=CC(=O)/C(=C(/C)Nc2ccc3c(c2)oc2ccccc23)C(=O)O1 101638268 XWPOVMWLASPTLE-XDHOZWIPSA-N 333.343 4.302 30 40 EIEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(F)cc1 409281419 MIRFVPDTSHIJAY-UHFFFAOYSA-N 349.409 4.466 30 40 EIEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1C[C@H]1c1ccccc1 585145969 UZPYAKQOLYAZDE-GWZPGNJDSA-N 340.339 4.095 30 40 EIEB Cc1sc(NC(=O)c2ccc(C#N)cc2)nc1-c1ccc(F)cc1 3334291 SCJSUQZXEMPMIY-UHFFFAOYSA-N 337.379 4.382 30 40 EIEB Cc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccs2)cc1 4987362 GXVNNANKMAUPMG-CABCVRRESA-N 337.444 4.061 30 40 EIEB O=C(/C=C/c1ccccc1Cl)c1ccc(N2CCOCC2)c(F)c1 7586432 JSUCLJHOCFSAIO-SOFGYWHQSA-N 345.801 4.212 30 40 EIEB COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3onc(C)c32)c1 13720249 ROLBICQTBPVZJA-QGZVFWFLSA-N 338.407 4.192 30 40 EIEB Cc1nc(-c2ccccc2)sc1C(=O)Nc1sccc1C#N 17344549 OWPAXGFJAANTKJ-UHFFFAOYSA-N 325.418 4.304 30 40 EIEB C[C@@H]1C[C@@H](C)CN(c2oc(/C=C/c3ccc(F)cc3)nc2C#N)C1 20446588 MQOHWBIUCZQJEN-QLNSKBQOSA-N 325.387 4.338 30 40 EIEB CCCOc1ccccc1/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O 35671657 MSCUFMPUXKMXMR-PXLXIMEGSA-N 349.434 4.024 30 40 EIEB COc1ccc(CCCC(=O)[C@@H](C#N)c2nc3ccccc3o2)cc1 61069111 YXWJZYVZDPWASA-MRXNPFEDSA-N 334.375 4.036 30 40 EIEB Cc1cc(OCc2coc(-c3cccc(Cl)c3)n2)c(C#N)c(C)n1 84076937 JMBGIXJQTMPBLO-UHFFFAOYSA-N 339.782 4.458 30 40 EIEB C=CCOc1c(Cl)cc(C(=S)N2CCCCC2)cc1OCC 107967660 XQNPBWAAHJVAPZ-UHFFFAOYSA-N 339.888 4.465 30 40 EIEB CCOC(=O)c1ccc(N/C=C2\C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cc1 4235353 GJKXZQDMMOKRQJ-YGSZSEMYSA-N 327.424 4.184 30 40 EIEB N#Cc1cccc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c1 12866826 QKAHQPWTGCHWIU-INIZCTEOSA-N 347.443 4.188 30 40 EIEB O=C(/C=C/c1cc(Br)cs1)c1ccc2c(c1)OCO2 13140919 XLDJNOLOARUFRX-NSCUHMNNSA-N 337.194 4.135 30 40 EIEB CC(C)c1nn2c(N)c(C#N)cnc2c1-c1cccc2ccccc12 20636064 JMFBAJXNRRRSDH-UHFFFAOYSA-N 327.391 4.127 30 40 EIEB N#C[C@]12CCCC[C@H]1C[C@H]1CCCC[C@]1(C#N)N2Cc1ccccn1 33318801 CBZQHICWBVVOJL-KOUHRCEDSA-N 334.467 4.192 30 40 EIEB C=CCCC(=O)N1CCC(C(=O)c2ccc(Cl)c(Cl)c2)CC1 71186157 MLNDQSDHZHTVFH-UHFFFAOYSA-N 340.250 4.381 30 40 EIEB CC(C)(C)c1cnc(CCC(O)=Nc2n[nH]c3cccc(F)c23)o1 330031853 DZLWISHCHOTGKO-UHFFFAOYSA-N 330.363 4.208 30 40 EIEB Cc1ccc2cc(C#N)c(SCC(=O)Nc3ccccc3)nc2c1C 413496 DTXJUBGUCNZPIH-UHFFFAOYSA-N 347.443 4.454 30 40 EIEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1=CCC(C)(C)CC1 4551115 PYBAFJDTUHDKEU-GZTJUZNOSA-N 332.360 4.427 30 40 EIEB CN(C)C[C@@H]1CCCC/C1=N/OC(=O)c1ccc(Cl)c(Cl)c1 5888137 MBOYDJXJNINBDM-IBPDABBASA-N 343.254 4.258 30 40 EIEB O/N=C\c1ccc(OCc2cccc(Br)c2)c(Cl)c1 216853269 FRUWERDTHMMDKP-IUXPMGMMSA-N 340.604 4.490 30 40 EIEB Cc1ccc(/C=N/Nc2nc(C(F)(F)F)nc3ccccc23)cc1 4013149 BGYNLIDTMVTKFM-UFFVCSGVSA-N 330.313 4.403 30 40 EIEB Clc1ccc2c(N/N=C/c3ccc4c(c3)OCO4)ccnc2c1 4854964 BPBIPPQSKQHMNZ-AWQFTUOYSA-N 325.755 4.063 30 40 EIEB COc1ccc(C(C)=O)cc1COc1c(Cl)cc(C#N)cc1OC 6126821 CMFIKUVQAGCUKP-UHFFFAOYSA-N 345.782 4.010 30 40 EIEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccco1)C1=C(CCCC1=O)N2 18200961 ZESOLODHQHJXML-HXUWFJFHSA-N 345.402 4.338 30 40 EIEB N#Cc1cn(CC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc12 51319164 PZETZARWYFEQGM-UHFFFAOYSA-N 344.201 4.458 30 40 EIEB O=C(/C(=C/Nc1ccccc1Cl)C(=O)C(F)(F)F)c1ccco1 100862331 DKDGITRUWMTWMR-HJWRWDBZSA-N 343.688 4.243 30 40 EIEB C=CCSc1ccccc1C(=O)N[C@@H](C)COc1ccc(C)cc1 219817046 BBIRIATXTFARSR-INIZCTEOSA-N 341.476 4.470 30 40 EIEB O=C1/C(=C/c2ccc(-c3ccccc3C(=O)O)o2)Cc2ccccc21 409368560 CBBZYQDGGVTQSE-WYMLVPIESA-N 330.339 4.467 30 40 EIEB N#Cc1cccc(NC(=O)COc2ccccc2Cc2ccccc2)c1 2622017 MMDHJJNJLVSZEV-UHFFFAOYSA-N 342.398 4.167 30 40 EIEB Cc1c(C(=O)OC(C)C)sc(NC(=O)CCC2CCCC2)c1C#N 2745035 BWVRWWMYJALPIF-UHFFFAOYSA-N 348.468 4.402 30 40 EIEB CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1 4626414 GRJADAMCJBLZIA-YJBOKZPZSA-N 329.440 4.187 30 40 EIEB C=CCOc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1 8495032 SVZZBXLLCGQYAZ-UHFFFAOYSA-N 336.218 4.488 30 40 EIEB CCOc1ccccc1-c1nnc(SCc2ccccc2C#N)o1 8709192 UUKBOCVWSYICLJ-UHFFFAOYSA-N 337.404 4.299 30 40 EIEB CSc1ccc(/C=C2/CC(=O)Nc3ccc(F)cc3C2=O)cc1 96010309 LGWOUHYVOABIMY-WQLSENKSSA-N 327.380 4.156 30 40 EIEB C=C(C)c1nc(C#N)c(N/N=C/c2ccc(OCCC(C)C)cc2)o1 96319310 RYXYGRRUGUOTLO-CIAFOILYSA-N 338.411 4.450 30 40 EIEB FC(F)=C(F)[C@@]1(F)C(F)(F)OC1(C(F)(F)F)C(F)(F)F 100045146 AVRFEAFEAWXBPL-VKHMYHEASA-N 328.052 4.259 30 40 EIEB C[C@@H]1S/C(=N\N=C\c2cccs2)N(c2ccc(Cl)cc2)C1=O 4590320 ZWIFCVNQEQTRPJ-SAVVODKTSA-N 349.868 4.260 30 40 EIEB Cc1ccc(C[C@@H]2S/C(=N\c3ccc(Cl)cc3)NC2=O)cc1 4595298 LCBASURTTNEAPL-HNNXBMFYSA-N 330.840 4.110 30 40 EIEB CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C)cc1 4626419 BUTBGYOWKKIGQB-LPHOPBHVSA-N 343.467 4.496 30 40 EIEB CCCCCCCCCC(=O)Oc1ccc(N2C(=O)CCC2=O)cc1 8449124 CAYMWKLEWXCSOE-UHFFFAOYSA-N 345.439 4.386 30 40 EIEB COc1ccc([C@H]2C[C@@H]2/C(C)=N/OC(=O)c2ccc(F)cc2)cc1 12350598 JSTWPIVFSOQCCS-YMLLVQOGSA-N 327.355 4.171 30 40 EIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCCCCC4)[C@H]3C[C@@H]12 12882908 HGUYEXNOAZEXIV-WVXKDWSHSA-N 331.500 4.177 30 40 EIEB biogenic C=CCn1c(C)nnc1SCc1cc(-c2ccc(Cl)cc2)no1 14157837 VJXBIYRSGCZWEL-UHFFFAOYSA-N 346.843 4.373 30 40 EIEB C=CCOc1cccc(NC(=O)[C@@H](CC)Oc2ccc(OC)cc2)c1 14401251 OUWJVAUIFCTLIU-LJQANCHMSA-N 341.407 4.056 30 40 EIEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@]1(C)CC=CC[C@@H]1C 17148989 JGUDAPATALHZEI-ZJACZCSNSA-N 332.360 4.283 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3ccccc3)cc2)nc1 33560588 OYOUZDTUXORMMY-MTJSOVHGSA-N 348.362 4.015 30 40 EIEB N=C1S/C(=C\c2c[nH]c3ccccc23)C(=O)[C@H]1c1nccs1 137420264 GCAMYOFROJWUIN-CVJMBDMSSA-N 325.418 4.042 30 40 EIEB CC[C@H](C)Oc1ccc(NC(=O)[C@](C)(CC(C)C)OC)c(C#N)c1 225793864 UNSUXUIDBRRURV-LIRRHRJNSA-N 332.444 4.125 30 40 EIEB COC(=O)c1ccc(/N=C/c2cccn2-c2ccc(OC)cc2)c(C)c1 408953516 QEMCIUOCINOENC-HYARGMPZSA-N 348.402 4.332 30 40 EIEB COC(=O)c1ccc(/N=C/c2ccc(N3CCCC3)cc2C)c(C)c1 408961968 WEIVHBFDNHWUBR-HYARGMPZSA-N 336.435 4.441 30 40 EIEB C=CCN1C(=O)/C(=N/c2sc3c(c2C#N)CCCC3)c2ccccc21 409385622 BDXBBMXIFZYIIO-RELWKKBWSA-N 347.443 4.152 30 40 EIEB CC(=O)C(=CNc1cc(-c2ccccc2)nn1-c1ccccc1)C(C)=O 60401 BMXPYAWOYRTNTL-UHFFFAOYSA-N 345.402 4.013 30 40 EIEB CC(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc1 71098 ICQLLAVHLBEZIP-GOSISDBHSA-N 336.439 4.060 30 40 EIEB N#Cc1ccc(-c2ccc(F)cc2)nc1OC(=O)c1ccc(F)cc1 3125648 XMUSJCZEEGVGBQ-UHFFFAOYSA-N 336.297 4.118 30 40 EIEB COc1ccc2[nH]cc(/C=C/C(=O)c3ccc(OC)c(OC)c3)c2c1 4038193 NGYSPSXVVWVPJB-XBXARRHUSA-N 337.375 4.090 30 40 EIEB biogenic C=C(C)Cn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 4385016 JDOUMKSECXEDJS-HNNXBMFYSA-N 349.409 4.272 30 40 EIEB COc1ccccc1/C=C\C=N\n1c(S)nnc1C1CCCCC1 6096279 LZIPXNVTYQCQDR-BPLVKSTGSA-N 342.468 4.170 30 40 EIEB N#Cc1cccc(C(=O)N2CCc3sccc3[C@@H]2c2ccccc2)c1 8115259 KJBWGFSOYDTBRQ-FQEVSTJZSA-N 344.439 4.408 30 40 EIEB Cc1ccccc1OCc1nnc(SCc2cccc(C#N)c2)o1 9198626 OCEOJUXQJCWDLJ-UHFFFAOYSA-N 337.404 4.121 30 40 EIEB CC(C)(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O 9340716 BRZMRYGTHNEATK-YVLHZVERSA-N 340.350 4.393 30 40 EIEB C=CCN1C(=O)/C(=C\c2cc(Cl)cc(Cl)c2O)SC1=S 13943450 WYTHGJWEHGQBLR-BJMVGYQFSA-N 346.260 4.086 30 40 EIEB C[C@H](CC(=O)[C@H](C#N)c1ccc(C(F)(F)F)cn1)c1ccccc1 41556527 YTSMFGQLQYDWEA-IUODEOHRSA-N 332.325 4.470 30 40 EIEB CCn1c(SCc2ccc(F)cc2C#N)nnc1-c1ccccc1 77564509 VMUJMJXABKBEQF-UHFFFAOYSA-N 338.411 4.268 30 40 EIEB CCOC(=O)c1ccc(C#N)c(S[C@H]2CCCc3ccccc32)n1 84798523 IKHZZJZIRKQFID-KRWDZBQOSA-N 338.432 4.300 30 40 EIEB C=CCOc1ccc(C(=O)Nc2ccc(-c3nc(CC)no3)cc2)cc1 96346761 DEXYWKZBFHCRIO-UHFFFAOYSA-N 349.390 4.116 30 40 EIEB COc1cc(/N=C/c2cc(Cl)ccc2O)c(OC)cc1Cl 100037541 RCQOXPDGDOZNLS-QGMBQPNBSA-N 326.179 4.467 30 40 EIEB C[C@@H](NC(=O)c1ccc(F)cc1C(F)(F)F)c1cccc(C#N)c1 195542193 INLUBLYHKVOUGL-SNVBAGLBSA-N 336.288 4.207 30 40 EIEB COc1ccc(/N=C\c2cc(OC)c(N3CCCC3)cc2OC)cc1 409094599 DNHALIBXLGNVLC-STZFKDTASA-N 340.423 4.063 30 40 EIEB CCC[C@@H](C#N)NC(=O)C(C)(C)Cc1ccc(C(F)(F)F)cc1 527284748 MJQVPIYPCNXNLP-AWEZNQCLSA-N 326.362 4.083 30 40 EIEB COc1ccccc1C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 35642 TZGRUOVKSLGAAU-LLVKDONJSA-N 326.421 4.005 30 40 EIEB COc1ccc(OC)c(/C=N/Nc2cc(C)c3cccc(C)c3n2)c1 5006908 OFNNYEZGQMSQOK-CIAFOILYSA-N 335.407 4.315 30 40 EIEB CCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(O)c1 8438747 LGNNLUMVRJYMKM-GOSISDBHSA-N 345.439 4.037 30 40 EIEB Cc1ccc(-c2nc(C#N)c(NC[C@@H](c3ccccc3)N(C)C)o2)cc1 27990706 OLLQLCDRNHMWCR-IBGZPJMESA-N 346.434 4.237 30 40 EIEB C=CCN(Cn1nc(C)n(CC=C)c1=S)[C@@H]1CCc2ccccc21 32916162 KODFTLTVDRAOSS-GOSISDBHSA-N 340.496 4.042 30 40 EIEB COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C/c2ccccc2)C1=O 59516325 DREUCHLCLMYCGI-CPNJWEJPSA-N 347.414 4.181 30 40 EIEB Cc1ccc(C(=O)/C(C=O)=N/Nc2cc(Cl)cc(Cl)c2)cc1 100134066 KEOWVVRPEALJMX-HMMYKYKNSA-N 335.190 4.152 30 40 EIEB CCn1cccc1/C=C1\SC(=Nc2ccc(C)cc2C)NC1=O 408930939 FCGNYNVZXCNCCT-WJDWOHSUSA-N 325.437 4.016 30 40 EIEB C#CCOc1ccc(/C=C/C(=O)c2cccc(OC)c2)cc1OCC 5128958 CHHIXNDPZILICU-PKNBQFBNSA-N 336.387 4.002 30 40 EIEB CO/N=C(/COc1cccc(C(F)(F)F)c1)c1ccc(OC)cc1 5526816 QUORYJIHXNGUCK-PGMHBOJBSA-N 339.313 4.144 30 40 EIEB C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1 6513032 RVNJPYZZMGYSNU-CAOOACKPSA-N 325.155 4.133 30 40 EIEB N#Cc1ccc(OCCN2CCC[C@H]2c2nc3ccccc3s2)cc1 15452211 XEMPRNSKTFZEDZ-SFHVURJKSA-N 349.459 4.384 30 40 EIEB COc1cc(N/C=C\C(=O)c2ccc(C)cc2)c(Cl)cc1C(=O)O 16291710 FXXMIPSGEQORTN-FPLPWBNLSA-N 345.782 4.164 30 40 EIEB CCCCOC(=O)CSc1nc(-c2ccc(C)cc2)ccc1C#N 33011122 QOLWQVUUSNPVRO-UHFFFAOYSA-N 340.448 4.364 30 40 EIEB CCN(CC)Cc1c(O)ccc2c1O/C(=C/c1cccc(C)c1)C2=O 33542396 LQICTFYVTYLQAR-XDHOZWIPSA-N 337.419 4.159 30 40 EIEB N#Cc1c(-c2c[nH]c3ccccc23)cc(-c2ccc(O)cc2)nc1N 39027562 QTZPHJDSCWANPP-UHFFFAOYSA-N 326.359 4.056 30 40 EIEB N#Cc1ccc([C@H]2CC(O)=Nc3c2ncn3-c2cccc(F)c2)cc1 40288357 VDDAOYFPSGVLEI-MRXNPFEDSA-N 332.338 4.007 30 40 EIEB C#CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)sc2c1 73635122 JWHYPBKQXUBGCQ-UHFFFAOYSA-N 327.792 4.407 30 40 EIEB O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)[C@H]1C(=O)c3ccccc3C1=N2 95482968 CMYNHMJHHPXPAW-UYAOXDASSA-N 345.373 4.232 30 40 EIEB C=CCn1c(SCc2nnc(C(C)C)o2)nnc1C1CCCCC1 96403347 MFWNVSQMGLRAML-UHFFFAOYSA-N 347.488 4.311 30 40 EIEB CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccc(N(C)C)cc1 100252419 ZEBMTXIQUQOFLU-FYJGNVAPSA-N 349.390 4.084 30 40 EIEB CCOC(=O)c1ccc(N/C=C2\C(=O)[C@@]3(C)CC[C@H]2C3(C)C)cc1 100364392 GJKXZQDMMOKRQJ-HWFDTTDYSA-N 327.424 4.184 30 40 EIEB CCCCCCCn1c(-c2nonc2NC(C)=O)nc2ccccc21 104229064 YIWILCLCPFPEAH-UHFFFAOYSA-N 341.415 4.015 30 40 EIEB C=CCc1cc(C(=O)Nc2nnc(SCCC)s2)ccc1OC 224035893 INBYVTHORDQMQQ-UHFFFAOYSA-N 349.481 4.030 30 40 EIEB C=C[C@]1(C)C=C(C(=O)O)[C@]2(CC1)OC(=O)[C@@H]1C(C)(C)CCC[C@]12C 253401602 NJINLJYSRIASTQ-YGBSJELFSA-N 332.440 4.112 30 40 EIEB biogenic,in-vitro C#CCOc1ccc(CNc2ccc(Br)cc2C)cc1 408614062 XXEGTHMWFOHWHA-UHFFFAOYSA-N 330.225 4.382 30 40 EIEB COc1cc2c(cc1OC)-c1cc(Br)ccc1[C@H](C#N)C2 133231 LLOGJMFPSRRQPF-NSHDSACASA-N 344.208 4.297 30 40 EIEB Cc1ccsc1/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 6234655 FROAYAONUIQGMH-REZTVBANSA-N 329.303 4.430 30 40 EIEB N#CCc1ccc(NC(=O)c2cc(C3CC3)nc3ccccc23)cc1 9614004 NKRKRZKGRPLZOE-UHFFFAOYSA-N 327.387 4.431 30 40 EIEB C=CCOc1cccc(NC(=O)COc2ccccc2C(C)C)c1 14783717 VOEHGYFTONZYNP-UHFFFAOYSA-N 325.408 4.392 30 40 EIEB N#Cc1ccc(Oc2ccc(NC(=O)NCc3cccnc3)cc2)cc1 69057584 NRWYXCLMPQTPPW-UHFFFAOYSA-N 344.374 4.067 30 40 EIEB C=CCc1cc(C(=O)NCCc2ccc(Cl)cc2)ccc1OC 224125612 ULFIHBVTPTUHBH-UHFFFAOYSA-N 329.827 4.050 30 40 EIEB Fc1ccc(/N=C/c2ccccc2I)cc1 408552404 SWTAMUVNCAVRTP-CXUHLZMHSA-N 325.124 4.181 30 40 EIEB CCOc1ccc(Cl)cc1/C=N/c1ccc(N2CCOCC2)cc1 409089670 NKXUCNYGHDHTDM-KGENOOAVSA-N 344.842 4.326 30 40 EIEB C=CCc1cc(/C=N\Nc2nc3ccccc3s2)cc(OC)c1O 409215023 ZHLMKYLCOGQCNM-ODLFYWEKSA-N 339.420 4.185 30 40 EIEB C=CCn1c(SCCC#N)nnc1-c1ccc2[nH]c(C)c(C)c2c1 4510610 SYBKVRNPCGUQLK-UHFFFAOYSA-N 337.452 4.235 30 40 EIEB COCc1cc(C)nc(N/N=C/c2c(Cl)cccc2Cl)c1C#N 4620697 UTAYYJSTWFBFPV-DNTJNYDQSA-N 349.221 4.161 30 40 EIEB N#Cc1cccc(CSc2nnc(-c3c[nH]c4ccccc34)o2)c1 8187355 LKPYTWBIRFHQBC-UHFFFAOYSA-N 332.388 4.382 30 40 EIEB C=CCSc1ccccc1C(=O)N[C@@H](C)c1ccc(OC)cc1 219814964 KVPZVOAWSAHVAG-AWEZNQCLSA-N 327.449 4.464 30 40 EIEB Cc1cc(/C=N/c2ccc(O)cc2)c(C)n1-c1cccc([N+](=O)[O-])c1 277673 AYPQMHUIZPQYHI-UDWIEESQSA-N 335.363 4.459 30 40 EIEB COc1ccccc1OCc1nc(C#N)c(N[C@H](C)c2ccccc2)o1 527633 FWOZASBOPBFVQZ-CQSZACIVSA-N 349.390 4.307 30 40 EIEB O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1Br 5128708 OVCQEXNEMJEJRT-MDZDMXLPSA-N 332.153 4.253 30 40 EIEB CN1CCC(=NNc2nc(-c3ccc4ccccc4c3)cs2)CC1 5234212 SULFBWNPNXFYBF-UHFFFAOYSA-N 336.464 4.457 30 40 EIEB N#C[C@H](C(=O)Cc1c[nH]c2cc(F)ccc12)c1nc2ccccc2s1 69569634 WIVDBBFLJDCYGM-CQSZACIVSA-N 349.390 4.336 30 40 EIEB N#C[C@@H](NC(=O)C[C@@H](c1ccccc1)C(F)(F)F)c1ccsc1 71847775 UJZVXEFKLUFGCL-UONOGXRCSA-N 338.354 4.165 30 40 EIEB N#Cc1ccc2nc(N3CCO[C@@H](c4ccc(Cl)cc4)C3)ccc2c1 92891523 SJXMYKYOBNTNTE-LJQANCHMSA-N 349.821 4.338 30 40 EIEB N#Cc1ccc(Oc2cccc(NCc3cn4cccnc4n3)c2)cc1 95417989 PRZSBZWYAWVQIU-UHFFFAOYSA-N 341.374 4.005 30 40 EIEB Cc1c(Cl)cc(NC(=O)Nc2ccn(CCC#N)n2)cc1Cl 97164679 YJNFGRMJGNSBLO-UHFFFAOYSA-N 338.198 4.056 30 40 EIEB O/N=C/c1cc(Br)ccc1OCc1ccccc1Cl 100983567 MEBYLZPYRYPLRX-CAOOACKPSA-N 340.604 4.490 30 40 EIEB COc1ccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)c(C)c1 408878041 ZCNIUOLVPTUYMK-YBEGLDIGSA-N 342.395 4.034 30 40 EIEB Cc1ccc(-n2c(C)cc(/C=N\Nc3ncccc3[N+](=O)[O-])c2C)cc1 409097393 NDTWABFQLDXWFD-MTJSOVHGSA-N 349.394 4.152 30 40 EIEB CCN1C(=O)/C(=C\c2ccccc2)S/C1=N/c1ccc(OC)cc1 409231895 LRDVGDLGUQACMF-SXXHPKIYSA-N 338.432 4.319 30 40 EIEB CC(C)Oc1cccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1 575357410 IHUHNYHMSQQSEC-UHFFFAOYSA-N 332.215 4.489 30 40 EIEB CCC[N+]1(CC#CC(O)(c2ccccc2)c2ccccc2)CCCCC1 1810437 YTMYJBWWOOFKCK-UHFFFAOYSA-N 348.510 4.337 30 40 EIEB N#Cc1ccsc1NC(=O)CSc1cccc(C(F)(F)F)c1 3447407 BLQDLMTVKQWCTQ-UHFFFAOYSA-N 342.367 4.369 30 40 EIEB CCCCCN(CCCCC)CCC(N)=NOC(=O)c1ccccc1 4427487 RWORWFYQUXZLCC-UHFFFAOYSA-N 347.503 4.188 30 40 EIEB COC(=O)c1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1 5163816 CCKPFKJUHDBQIA-SRZZPIQSSA-N 339.782 4.121 30 40 EIEB Cc1ccc(C[C@@H]2S/C(=N/c3ccc(C)c(C)c3)NC2=O)cc1C 11690446 BTFNVNYULVRBCO-SFHVURJKSA-N 338.476 4.382 30 40 EIEB N#Cc1ccccc1COc1cccc(C(=O)NCc2ccccc2)c1 12908373 IZRIABILGSAIMI-UHFFFAOYSA-N 342.398 4.067 30 40 EIEB C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O 13780187 FHQSDRHZGCMBKG-FIYPYCPBSA-N 332.440 4.113 30 40 EIEB biogenic,in-vitro Cc1cccc(NC(=O)Cc2nc(-c3ccc(C#N)cc3)cs2)c1 14112103 MOYILWDZNVIZEO-UHFFFAOYSA-N 333.416 4.171 30 40 EIEB CN(Cc1cn2ccccc2c1C#N)Cc1c(F)cccc1Cl 14808244 OKGWNICNUOIEGE-UHFFFAOYSA-N 327.790 4.235 30 40 EIEB C#CCOc1c(Cl)cc(CN[C@H](C)c2cccs2)cc1OC 22778675 STYAMFZGECTTFA-GFCCVEGCSA-N 335.856 4.273 30 40 EIEB O=C1/C(=C/c2ccc(OCc3ccccn3)cc2)COc2ccccc21 44022003 ROFUISCVZUUQIA-GHRIWEEISA-N 343.382 4.319 30 40 EIEB CC/C(=N\NC(=S)Nc1c(C)cccc1C)c1ccc(O)cc1 57772698 JOPJUIKOOOZTIS-CAPFRKAQSA-N 327.453 4.110 30 40 EIEB C=C(C)CN(CC)C(=O)CN[C@H](C)c1ccc(Cl)cc1Cl 96971572 HXYHMEFSDZLSEF-GFCCVEGCSA-N 329.271 4.069 30 40 EIEB CC(=O)/C(=C/Nc1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1 100068275 LTDNCPNCAJQMJC-WJDWOHSUSA-N 348.324 4.229 30 40 EIEB Cn1/c(=N\N=C\c2c(O)ccc3ccccc23)sc2ccccc21 100271953 VADMIUVCICMQLO-IHBSRWQLSA-N 333.416 4.033 30 40 EIEB Clc1ccc([C@@H]2ON=C3N/C(=N\c4ccccc4)S[C@@H]32)cc1 100928968 BAVFWFPOAVWXSF-UONOGXRCSA-N 329.812 4.118 30 40 EIEB C[C@]12C[C@@H]3O[C@@H]3C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1 118917937 XDGWFGIXONLAIR-CILPQFMPSA-N 332.484 4.150 30 40 EIEB COc1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1OC 275890 OACDUYUZQSUDJS-RGVLZGJSSA-N 326.421 4.266 30 40 EIEB CCN(CC)C(=O)c1cn(CCC#N)nc1-c1cccc2ccccc12 5000334 RBPWDMXWRTVFGJ-UHFFFAOYSA-N 346.434 4.099 30 40 EIEB C[C@]12CC[C@@H]3[C@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@H]1CC[C@@]21CO1 5535029 OULYBQZTBUFJRZ-ZUHHCLADSA-N 344.495 4.461 30 40 EIEB biogenic N#Cc1cccc(NC(=O)c2ccc(COc3ccccc3)cc2)c1 6287443 ZBMXGTPBKHSKGM-UHFFFAOYSA-N 328.371 4.390 30 40 EIEB C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C\c1ccncc1 33908475 JJRKCJKZOGFYPI-HMAPJEAMSA-N 329.407 4.022 30 40 EIEB C[C@@H](C#N)CN(C)Cc1cn(-c2ccccc2)nc1-c1ccccc1 38337459 HRRNXCIWXHZNIR-KRWDZBQOSA-N 330.435 4.131 30 40 EIEB C=CCOc1cccc(NC(=S)NCCSc2ccccc2)c1 63790941 ABHZIQXFEJZVLD-UHFFFAOYSA-N 344.505 4.330 30 40 EIEB C=CC[N+](C)(C)CC#CC[C@](O)(c1ccccc1)C1CCCCC1 67192407 SPNWJQMUIZZQND-QFIPXVFZSA-N 326.504 4.110 30 40 EIEB Cc1cc(F)ccc1[C@H]1CC(=O)C=CN1C(=O)OCc1ccccc1 71790070 DVPKLKJJGNAJRX-LJQANCHMSA-N 339.366 4.301 30 40 EIEB CC(C)c1cccc(S(=O)(=O)/N=C(\O)C[C@@H](C)c2ccncc2)c1 95443399 DGDSDFNJAMDOHL-CQSZACIVSA-N 346.452 4.044 30 40 EIEB CCN(CC)CC#C[C@@]1(C)CC[C@H]2[C@H](O1)c1ccccc1OC2(C)C 100744989 DOIWRONTGHFXHW-DWLFOUALSA-N 341.495 4.429 30 40 EIEB Cc1c(/N=C/c2cccn2-c2ccc(N(C)C)cc2)cccc1C(=O)O 197554004 NMYSOWLPGHUAJW-HYARGMPZSA-N 347.418 4.301 30 40 EIEB CCOC(=O)c1sc(Cc2cccc3ccccc23)c(C#N)c1N 225850345 HFCOYKJHFUCRSV-UHFFFAOYSA-N 336.416 4.123 30 40 EIEB COc1cc([N+](=O)[O-])cc(/C=N/c2cccc(Cl)c2Cl)c1O 224181 CMYMSEPULKRVLP-REZTVBANSA-N 341.150 4.366 30 40 EIEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCc1ccccn1 521158 ULJWOUOGGFILBI-UHFFFAOYSA-N 341.418 4.237 30 40 EIEB CN1C(=O)/C(=N/N(c2ccccc2)c2ccccc2)c2ccccc21 5811837 GBHDVBKJGALDHX-LSDHQDQOSA-N 327.387 4.205 30 40 EIEB CC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1cccc(C)c1 6394050 HNBJWFBOYNFHCP-UHFFFAOYSA-N 343.343 4.059 30 40 EIEB C=CCn1c(SCCC)nc2sc3c(c2c1=O)C[C@H](C)CC3 6891147 WMBAAGYJYNQCRZ-LLVKDONJSA-N 334.510 4.271 30 40 EIEB Cc1occc1C(=O)[C@H](C#N)c1nc(-c2c(F)cccc2F)cs1 58173427 CZHYKRRMVYCJMI-NSHDSACASA-N 344.342 4.480 30 40 EIEB C[C@H](C#N)CSc1ccccc1NC(=O)c1cccc(N(C)C)c1 69670064 RPWWVAVZFQXOKH-CQSZACIVSA-N 339.464 4.257 30 40 EIEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(Cl)cc1OC 408908835 DKQBWHDRIWIUFB-ZDLGFXPLSA-N 349.774 4.102 30 40 EIEB CN(C(=O)c1ccc(C#N)cc1)C(c1ccccc1)c1ccccc1 2660835 NKYJDFUEJVWPDA-UHFFFAOYSA-N 326.399 4.420 30 40 EIEB CC(C)Oc1ccc(C(=O)/C=C/Nc2ccc3c(c2)OCO3)cc1 6025960 HTGWWCXHCWYUET-MDZDMXLPSA-N 325.364 4.011 30 40 EIEB COc1cccc(C(=O)O/N=C(\C)[C@@H]2C[C@H]2c2ccc(F)cc2)c1 12350690 FWHQLNQEJVBFLP-KQWOTGNYSA-N 327.355 4.171 30 40 EIEB C[C@@H](N[C@H](C)c1ccc2ccccc2c1)C(=O)Nc1cccc(C#N)c1 28351970 JIGKXDUESWFGJY-HZPDHXFCSA-N 343.430 4.389 30 40 EIEB Cc1ccc(C(=O)C2CCN(c3snc(Cl)c3C#N)CC2)cc1 54124165 MYJROEITJOLIAP-UHFFFAOYSA-N 345.855 4.076 30 40 EIEB C[C@H](N[C@H](C)C(=O)Nc1sccc1C#N)c1ccc2ccccc2c1 57347543 GIJKVSKWOBCCHS-UONOGXRCSA-N 349.459 4.451 30 40 EIEB C[C@@H](C#N)CSc1ccccc1NC(=O)N[C@@H](C)Cc1ccco1 69622791 FIMIPDNDBPNCEE-KBPBESRZSA-N 343.452 4.284 30 40 EIEB N#Cc1ccc(CN[C@@H](c2cccc(Cl)c2)c2ccccn2)cc1 89878988 ABZYNFLSKHXPSS-FQEVSTJZSA-N 333.822 4.486 30 40 EIEB COc1ccccc1N/C=C(/C(=O)c1ccccc1)C(=O)C(F)(F)F 100862425 IBJNZZDZFVFVKQ-QBFSEMIESA-N 349.308 4.005 30 40 EIEB CN1N=C(c2cc3ccccc3o2)CS/C1=N\Cc1ccccc1 102238662 BTHLXXSSDUQJGU-VXPUYCOJSA-N 335.432 4.372 30 40 EIEB CCN(CC)c1ccc(/N=C\c2cc(=O)n(C)c3ccccc23)cc1 104084288 XSHQAQKKGHEKDG-JCMHNJIXSA-N 333.435 4.135 30 40 EIEB CCOC(=O)CC1=N/C(=N\c2cc(Cl)ccc2Cl)SC1 104284502 LDCDSXBNMBKKID-GHRIWEEISA-N 331.224 4.122 30 40 EIEB C=CCN1C(=O)/C(=C\c2ccc(-c3ccccc3)o2)SC1=S 5112269 YAIFLEPRFXXIFQ-RVDMUPIBSA-N 327.430 4.334 30 40 EIEB CCOc1ccc(OCC)c(/N=C/c2cccc(OCC)c2O)c1 5293746 KIDMQCJUGGOVGB-DEDYPNTBSA-N 329.396 4.339 30 40 EIEB C=CCn1c(SCCN2CCCCC2)nnc1C1CCCCC1 8038340 IZPLREUXTITXPB-UHFFFAOYSA-N 334.533 4.090 30 40 EIEB Cc1nc(SCc2nc(-c3cccs3)no2)c(C#N)c(C)c1C 9910257 RNUMQKDUPCBCOX-UHFFFAOYSA-N 342.449 4.282 30 40 EIEB C/C(=N\N=c1\[nH]c(-c2cccc([N+](=O)[O-])c2)cs1)c1cccs1 16711414 SJIFOSANGFGZMJ-LICLKQGHSA-N 344.421 4.038 30 40 EIEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N/N1[C@@H](C)CCC[C@H]1C 18063155 JQAAFLFHSFSORD-MQUZEGJISA-N 330.863 4.431 30 40 EIEB Cc1cc([C@@H](C#N)C(=O)c2cccc(Oc3ccccc3)c2)nc(C)n1 41574243 KIVCRUOOHJOXOS-LJQANCHMSA-N 343.386 4.376 30 40 EIEB COc1cc(Cl)c(C)cc1N/C=C/C(=O)c1ccc2c(c1)OCO2 44842807 LFLYVPDUTDUIEO-AATRIKPKSA-N 345.782 4.194 30 40 EIEB CCCCCCCCNC(=S)N1CCN(c2ccccc2)CC1 100339607 JZGSAYSQNYATDQ-UHFFFAOYSA-N 333.545 4.044 30 40 EIEB CCCOC1(C(=O)Nc2ccc(OC(C)C)c(C#N)c2)CCCCC1 225851726 QGPPZFYZDWRFCZ-UHFFFAOYSA-N 344.455 4.413 30 40 EIEB CCOc1ccc(/C(C)=N/NCc2ccc(Cl)cc2)cc1[N+](=O)[O-] 408711735 ICSXXCNGXOKENV-UDWIEESQSA-N 347.802 4.161 30 40 EIEB Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 1959779 VPDAYLSTMOPQRB-CYBMUJFWSA-N 340.448 4.071 30 40 EIEB COc1ccc2c(c1)O[C@H](C)C/C2=N/OC(=O)c1cccc(Cl)c1 10001936 VNDBGHLQSZXIRK-IJAAGYKOSA-N 345.782 4.081 30 40 EIEB COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3onc(C)c32)c1 13720246 ROLBICQTBPVZJA-KRWDZBQOSA-N 338.407 4.192 30 40 EIEB COc1cccc(-c2cc(-c3cc(C)ccc3C)nc(N)c2C#N)c1 19879649 SSROGRHGCOBZAZ-UHFFFAOYSA-N 329.403 4.495 30 40 EIEB CCc1nc(NCCc2ccccc2)c(C#N)c2c1COC(C)(C)C2 20791194 DEKWANPCCRAVSM-UHFFFAOYSA-N 335.451 4.022 30 40 EIEB Cc1ccc(C/N=C(\O)[C@H](C)N2CCC[C@H](C(F)(F)F)C2)cc1 34894783 DQGCEQNDUWHVMR-ZFWWWQNUSA-N 328.378 4.114 30 40 EIEB C[C@H]1CCC[C@@H](CCC#N)/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 36043839 NPFNXRULYWTWIR-WYSVUXPWSA-N 345.359 4.011 30 40 EIEB Cc1ccc([C@@H]2C[C@H]2C(=O)Nc2nc(C)c(SCC#N)s2)s1 69418888 FYZNPQCCXZVKMK-GHMZBOCLSA-N 349.506 4.179 30 40 EIEB CC(=O)Nc1ccc(/C=C2/CSc3ccc(F)cc3C2=O)cc1 96399829 NOGOBPKVNQYXRZ-JYRVWZFOSA-N 327.380 4.156 30 40 EIEB CCOC(=O)c1ccc(N/C(C)=C2\Sc3ccccc3C2=O)cc1 100216303 ONNXNUWRMYTNLV-PDGQHHTCSA-N 339.416 4.495 30 40 EIEB FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)[C@@]1(F)OC1(F)F 100476771 QXRXEKRXJBALES-SCSAIBSYSA-N 332.496 4.013 30 40 EIEB O=[N+]([O-])c1cc(/C=N/Nc2nc3ccccc3s2)ccc1Cl 4705344 WZKDEQFOAHSYKI-LZYBPNLTSA-N 332.772 4.304 30 40 EIEB Oc1ccccc1/C=N/Nc1nc2ccccc2n1Cc1ccccc1 5072838 UMBXMOBNXQYNRV-HYARGMPZSA-N 342.402 4.236 30 40 EIEB C/C(=N\NC(=S)Nc1ccccc1)c1ccc(Br)cc1 5621256 VFWXTVKYTDZZQO-WOJGMQOQSA-N 348.269 4.160 30 40 EIEB CN1/C(=C/C=C2C(=O)c3ccccc3C2=O)C(C)(C)c2ccccc21 6570384 KLYODLPILDTOAS-CPNJWEJPSA-N 329.399 4.304 30 40 EIEB N#Cc1ccc(C(=O)Nc2nc3cc(Cl)ccc3s2)c(F)c1 8560677 POQSOVRBCYNNEW-UHFFFAOYSA-N 331.759 4.213 30 40 EIEB CCN(CC)c1ccc(/N=C2\C(=O)N(c3ccccc3)N=C2C)cc1 16678493 GFDSVOCOLWMDEU-VZCXRCSSSA-N 334.423 4.028 30 40 EIEB N#CC1(NC(=O)CNc2cc(Cl)cc(Cl)c2)CCCCCC1 32906650 RNRKRUVGYHNUNR-UHFFFAOYSA-N 340.254 4.138 30 40 EIEB CCCc1nn(-c2nc3ccccc3s2)c(O)c1/C=N/CC(C)C 101961144 KHYYSODBEADYEH-YBFXNURJSA-N 342.468 4.215 30 40 EIEB CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118915482 FRQMUZJSZHZSGN-RKIXBIESSA-N 344.495 4.084 30 40 EIEB CCCO[C@@](C)(CC)C(=O)Nc1ccc(O[C@@H](C)CC)cc1C#N 225839545 WTQGIDMZBYBMEL-LIRRHRJNSA-N 332.444 4.269 30 40 EIEB CCCCCCCCCCNC(=O)C(=O)Nc1ccccc1CC 408707484 BYSZSZLTDMMKFO-UHFFFAOYSA-N 332.488 4.444 30 40 EIEB CCOC(=O)c1ccccc1NC1=CC(=O)C[C@@H](c2ccccc2)C1 408751287 AHJDKRVWTYSCEU-INIZCTEOSA-N 335.403 4.306 30 40 EIEB COc1ccc(/N=C/c2ccc(N3CCOCC3)c(F)c2)cc1Cl 409139324 MYSYKEGWVNECLE-CIAFOILYSA-N 348.805 4.075 30 40 EIEB COc1cc(/C=N/N=C(c2ccccc2)c2ccccc2)ccc1O 3265824 QEQCRDAEGHNLTF-PXLXIMEGSA-N 330.387 4.272 30 40 EIEB N#Cc1ccccc1COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 5231036 YZZFEICKILMFRF-UHFFFAOYSA-N 348.314 4.083 30 40 EIEB C=CC[C@@H](O)C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)(C)c1ccccc1 5765950 CTDYISXJJBJSFO-JCHJZTRSSA-N 330.468 4.249 30 40 EIEB Cc1sc2ncnc(SCCOc3ccc(C#N)cc3)c2c1C 23560234 DLHGUOAONMWMHA-UHFFFAOYSA-N 341.461 4.351 30 40 EIEB CSc1nc(C2CC2)cc(C(=O)NC2CCCCCCC2)c1C#N 27065180 FDXPJHVJHZYVCN-UHFFFAOYSA-N 343.496 4.395 30 40 EIEB CN(CN(C)/N=C\c1ccc(Cl)cc1)/N=C\c1ccc(Cl)cc1 31647907 VVBHWDACVPVWJK-ACXSEBCSSA-N 349.265 4.183 30 40 EIEB O/N=C/c1c(-c2ccc(Cl)cc2)nc2sc3c(n12)CCCC3 100914595 WRJCZVRIWCMUJK-GIJQJNRQSA-N 331.828 4.403 30 40 EIEB C[C@H]1CCC[C@@H](C)N1CC#C[C@](O)(c1ccccc1)C1CCCC1 230227475 ATYQNPRNSQFWAE-JQVVWYNYSA-N 325.496 4.331 30 40 EIEB O=C(/C=C/c1ccccc1)O/N=C1\CCCc2oc3c(c21)CCCC3 189980 PNFNZYFJQNNRPV-LWEGYUNWSA-N 335.403 4.455 30 40 EIEB CCCCCCCCCc1nc2sc3c(c2c(=O)n1N)CCCC3 2179089 NCDZHODIUWXGQT-UHFFFAOYSA-N 347.528 4.344 30 40 EIEB CN(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1Cl)C2=O 5255155 OPOGZDVWQAFPCD-SXGWCWSVSA-N 343.766 4.017 30 40 EIEB N#Cc1ccccc1OCC(=O)N(Cc1ccccc1)c1ccccc1 8133574 RBKARZSEPLVGHF-UHFFFAOYSA-N 342.398 4.170 30 40 EIEB CCCn1c(Sc2ncccc2C#N)nnc1-c1cccc(C)c1 12749597 XLWRTXQAMNDYKB-UHFFFAOYSA-N 335.436 4.081 30 40 EIEB Cc1nc(C(C)(C)C)sc1C(=O)[C@@H](C#N)c1nc2ccccc2o1 61069106 PXGJCMDJVCGXCN-LLVKDONJSA-N 339.420 4.380 30 40 EIEB Cc1nc(C(=O)N(CC2CC2)c2cc(Cl)ccc2C#N)cs1 69515793 JTOJCCQYQCGOTD-UHFFFAOYSA-N 331.828 4.033 30 40 EIEB CSc1ccc(Cl)c(C(=O)N(CCC#N)Cc2ccccn2)c1 69769540 KPHJBVPULULUEO-UHFFFAOYSA-N 345.855 4.013 30 40 EIEB C=CCOc1ccc(NC(=S)N[C@@H](C)c2ccc(OC)cc2)cc1 225466249 UBDIWOLNQZHWBA-AWEZNQCLSA-N 342.464 4.308 30 40 EIEB CCCCOc1ccc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)cc1C#N 225808831 WIEDTDMMSOKXIG-MGPUTAFESA-N 344.455 4.271 30 40 EIEB C=CCn1c([C@H]2CC(=O)N(c3ccc(CC)cc3)C2)nc2ccccc21 252020 CGXSCRJQZAGHDD-KRWDZBQOSA-N 345.446 4.305 30 40 EIEB Cc1cc(C)c(O)c(/N=C/c2ccc(Br)c([N+](=O)[O-])c2)c1 3032488 IVZXOIYTCLFLKO-CAOOACKPSA-N 349.184 4.430 30 40 EIEB Cc1ccc(C[C@H]2CCCN(c3snc(Cl)c3C#N)C2)cc1 84148790 VXQPRXCYJNEGOP-CQSZACIVSA-N 331.872 4.436 30 40 EIEB C#CCOC(=O)c1ccc2[nH]c(-c3cccc4ccccc34)nc2c1 226236662 QAJYFTAKDOVCQQ-UHFFFAOYSA-N 326.355 4.173 30 40 EIEB Cc1cccc(OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 947392 BCCBERJTVWPMGY-ZDUSSCGKSA-N 340.448 4.071 30 40 EIEB COc1ccc(Nc2oc(COc3ccccc3C)nc2C#N)cc1 4074945 IRBDPNFKLBXDQZ-UHFFFAOYSA-N 335.363 4.186 30 40 EIEB COc1cc(/C=C/C(=O)c2cccnc2)cc(Cl)c1OC(F)F 7739803 MNDRZQHPQMSQKK-SNAWJCMRSA-N 339.725 4.241 30 40 EIEB C=CCOc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1 8496313 BANLHMLEPDXBOM-UHFFFAOYSA-N 347.867 4.427 30 40 EIEB CCCCc1ccc(/N=C2\NC(=O)[C@H](Cc3ccccc3)S2)cc1 9348754 RFZPBJHOGAKHOC-SFHVURJKSA-N 338.476 4.491 30 40 EIEB O=C(C/C=N\OCc1ccc(Cl)cc1Cl)Oc1ccccc1 12960294 LHRSXURPPCKUID-OCKHKDLRSA-N 338.190 4.492 30 40 EIEB CCOC(=O)c1c(COc2ccccc2C#N)nc2ccccc2c1C 29360580 HZRTWKSNZQWQOF-UHFFFAOYSA-N 346.386 4.171 30 40 EIEB C=C(C)CSc1nnc(N2C[C@@H](C)C[C@@H](C)C2)n1Cc1ccco1 71794091 TZTOSRGGKMLMSL-GASCZTMLSA-N 346.500 4.070 30 40 EIEB C#CCOC(=O)c1ccc2nc(-c3cccc(Cl)c3)sc2c1 73635107 VAVGREWDDFIIBS-UHFFFAOYSA-N 327.792 4.407 30 40 EIEB CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(Cl)c(Cl)c1 101926340 KSQFNZXORCNJOA-HMMYKYKNSA-N 347.205 4.184 30 40 EIEB CCCCOc1ccc(NC(=O)C2(OCC)CCCC2)c(C#N)c1 225829120 SAVYXAHCXTWMIL-UHFFFAOYSA-N 330.428 4.025 30 40 EIEB CNC(=S)N/N=C/c1c2ccccc2c(Cl)c2ccccc12 3228892 FQQSCBSNIUVSOD-KEBDBYFISA-N 327.840 4.074 30 40 EIEB N#Cc1ccc(C(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)cc1 3334493 GSEIJGPVHHTNSF-UHFFFAOYSA-N 344.399 4.415 30 40 EIEB C=CCn1c([C@@H]2CC(=O)N(c3ccc(C)cc3C)C2)nc2ccccc21 4903037 XRMGJAURZHNCJQ-QGZVFWFLSA-N 345.446 4.360 30 40 EIEB Cc1cc(C)c2c(c1)/C(=N/NC(=S)NC1CCCCC1)CCC2 5414921 VDHGMCTZBYJPEF-DYTRJAOYSA-N 329.513 4.141 30 40 EIEB COc1ccc(/C=C2\CCC/C(=C(/O)C(F)(F)F)C2=O)cc1OC 6420354 FVDXDDFQXPUFJK-NJAVVXAXSA-N 342.313 4.215 30 40 EIEB C=CCNc1nnc(SCCCOc2ccc(Cl)cc2)s1 7838191 WGPPSYLSFCWUTH-UHFFFAOYSA-N 341.889 4.351 30 40 EIEB CCCCCCCCCCCCNCCCN[C@H](C)CC(=O)O 8214377 KRGUCURBMCFAOW-GOSISDBHSA-N 328.541 4.340 30 40 EIEB in-man COc1ccc(/C=C/C(=O)c2cc3cccc(OC)c3o2)cc1OC 16393550 PFGSQRCXHIMTIS-VQHVLOKHSA-N 338.359 4.355 30 40 EIEB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(CC#N)cc1 19931778 ARGVZYFZHCJPCW-INIZCTEOSA-N 328.799 4.202 30 40 EIEB Cc1sc(N/N=C/c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1 59193789 BWGXSQLAHLWFCU-WOJGMQOQSA-N 338.392 4.473 30 40 EIEB CCc1nc(C#N)c(NC[C@H](c2ccc(C(C)(C)C)cc2)N(C)C)o1 96346214 STFHYYGNCMAJCM-QGZVFWFLSA-N 340.471 4.121 30 40 EIEB CC(=O)[C@@]12O[C@]1(C)C[C@H]1[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 123407739 CBOGURZXXNBKGU-KPMHRXOTSA-N 346.511 4.117 30 40 EIEB COc1cc(N2CCCCC2)ccc1/C=N/c1ccc(C(=O)O)cc1 409239578 ZGRPXVFMZYRZOR-KGENOOAVSA-N 338.407 4.134 30 40 EIEB C=CCCc1ccccc1NC(=O)N1CCC[C@@H](OC2CCC2)C1 585090905 ZGGDGXKWICTAMM-GOSISDBHSA-N 328.456 4.371 30 40 EIEB Cc1nc(SCc2nnc(-c3cccs3)o2)c(C#N)c(C)c1C 12555188 XAESWGWNPCBGOK-UHFFFAOYSA-N 342.449 4.282 30 40 EIEB C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C(=O)O)CC/C=C(\C)CC[C@H]12 31165533 SORYERHBQFTRIK-XAVJKDHNSA-N 330.424 4.342 30 40 EIEB biogenic,in-vitro C=CCN1C(=O)/C(=C\c2cccc(O)c2)S/C1=N\c1ccccc1 59426406 HAKPJKVXIJBCCA-YWKYIXQJSA-N 336.416 4.182 30 40 EIEB N#CCOc1ccc([C@@H]2Nc3c(cccc3[N+](=O)[O-])[C@@H]3C=CC[C@@H]32)cc1 409169080 OPFLLKJZIVDYEI-GJYPPUQNSA-N 347.374 4.324 30 40 EIEB Cc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)s1 409408886 ZSRGKKOESZKGOR-UHFFFAOYSA-N 345.427 4.316 30 40 EIEB CCC[C@H](C#N)NC(=O)C(C)(C)Cc1ccc(C(F)(F)F)cc1 527284749 MJQVPIYPCNXNLP-CQSZACIVSA-N 326.362 4.083 30 40 EIEB C[C@@H](Oc1ccc(Cl)cc1Cl)c1ccnc2c(C#N)cnn12 3016195 YFEZKZXZKXOOQB-SECBINFHSA-N 333.178 4.048 30 40 EIEB CCCCC(=O)O/N=C/c1c(-c2ccccc2)nc2sccn12 3041154 SEGLHIHXFJCEPH-LDADJPATSA-N 327.409 4.130 30 40 EIEB CN1CCN(/N=C/c2c3ccccc3c(Cl)c3ccccc23)CC1 3225797 FORFCNAFUWTYPN-HYARGMPZSA-N 337.854 4.228 30 40 EIEB CN(CN(C)/N=C/c1ccccc1Cl)/N=C\c1ccccc1Cl 4887433 LOMQKLYGQGGVGQ-WELBJSHPSA-N 349.265 4.183 30 40 EIEB N#Cc1cccc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)c1 6249318 QGLRDPZSOHWQPV-UHFFFAOYSA-N 339.826 4.454 30 40 EIEB C[C@@H](C(=O)Nc1ccccc1C#N)N(C)Cc1ccc2ccccc2c1 7785836 FNSALFZCCRNVFO-INIZCTEOSA-N 343.430 4.170 30 40 EIEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3F)S2)c(C)c1 8410611 QCPDQTAOEWKFFX-YBEGLDIGSA-N 326.396 4.334 30 40 EIEB C=CCn1c(SCCOc2ccc(OC)cc2)nc2ccccc21 11667473 OVVNDAFONODKFK-UHFFFAOYSA-N 340.448 4.402 30 40 EIEB Cn1cccc1/C=C(/C(=O)c1ccccc1)c1nc2ccccc2[nH]1 12559572 BQGXGIVUPVLBMA-VKAVYKQESA-N 327.387 4.325 30 40 EIEB COc1ccc2c(c1)-c1nc(/N=C/c3ccc(O)cc3)sc1CC2 13126577 SCKSKTDKFSDCAZ-RGVLZGJSSA-N 336.416 4.374 30 40 EIEB O=c1oc2cc(/N=C/c3ccc4c(c3)OCO4)ccc2c2ccccc12 18086586 VQEBKHUPMSDMKM-SSDVNMTOSA-N 343.338 4.426 30 40 EIEB in-vitro COc1ccc(C[C@@H](C#N)C(=O)Nc2cccc3ccccc23)cc1 57525056 QQVJOSLLVHUIHZ-KRWDZBQOSA-N 330.387 4.169 30 40 EIEB N#C[C@H](c1ccccc1)[C@@H]1CCCCN1C(=O)c1ccnc(Cl)c1 72297924 SHXKECXFMFVRIM-SJORKVTESA-N 339.826 4.037 30 40 EIEB CCOC(=O)CC1=N/C(=N/c2ccc(Cl)c(Cl)c2)SC1 104274498 ABXNQFSABMXXDG-SSZFMOIBSA-N 331.224 4.122 30 40 EIEB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccc(CC#N)cc1 225194378 FDHNXCBWFOWIIM-HNNXBMFYSA-N 334.419 4.037 30 40 EIEB CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](F)C[C@@H]4[C@H]3CC[C@]12C 263603241 NHCFUXQTQUPQMT-FMQGRPHOSA-N 334.431 4.008 30 40 EIEB CC(=O)Nc1ccc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)cc1 6905524 MULSFTBNDUSDTI-YBFXNURJSA-N 336.420 4.053 30 40 EIEB COc1ccc2cc(/C=C/C(=O)c3ccc(O)c(OC)c3)ccc2c1 8322771 LPZZMIPSVZJXNK-RUDMXATFSA-N 334.371 4.459 30 40 EIEB C=CCn1c(C)cc(C(=O)CSc2nc(C3CCCC3)n[nH]2)c1C 8756787 NGVQVZHIDHKOHM-UHFFFAOYSA-N 344.484 4.042 30 40 EIEB Cc1ccc(-c2n[nH]c(/N=C(\O)COc3cccc(C)c3C)n2)cc1 12934190 BSDWGRZZYVRUMO-UHFFFAOYSA-N 336.395 4.064 30 40 EIEB O=C1CCCC2=C1C(c1ccc(Cl)cc1)C1=C(CCCC1=O)N2 19596589 PPRLGVQVVRSOEA-UHFFFAOYSA-N 327.811 4.041 30 40 EIEB CN(C)[C@H](CNc1oc(-c2cccs2)nc1C#N)c1cccs1 27793380 NKEXLHZVMGFFPU-GFCCVEGCSA-N 344.465 4.051 30 40 EIEB Cc1nc(C)c([C@H](C)OC(=O)CSCc2ccc(C#N)cc2)s1 58015604 QONKZSJXTSSFEA-LBPRGKRZSA-N 346.477 4.169 30 40 EIEB Cc1nnc([C@H](C)Nc2ccc(OCc3cccc(C#N)c3)cc2)o1 79030566 KUFADZZBRMMSPV-ZDUSSCGKSA-N 334.379 4.002 30 40 EIEB CC1=NOC(=O)/C1=C/c1ccc(OCc2ccccc2F)c(Cl)c1 100815541 HZLGQNVCFOTVEG-RIYZIHGNSA-N 345.757 4.374 30 40 EIEB COc1cc(C)c(/C=N/c2cc(C(=O)O)ccc2Cl)cc1OC 408548044 CINJDDBZULHYTL-DJKKODMXSA-N 333.771 4.114 30 40 EIEB COc1ccc([C@]2(C#N)CCc3c([nH]c4ccccc34)C2)cc1OC 186792 BLUPUXFRAOZHHQ-OAQYLSRUSA-N 332.403 4.135 30 40 EIEB Cc1ccc(-n2nc3ccc(/N=C/c4ccccc4O)cc3n2)cc1 3024867 HERLUSCZLWGOOJ-FYJGNVAPSA-N 328.375 4.185 30 40 EIEB C=CCSc1nnc(NC(=O)c2oc3ccc(F)cc3c2C)s1 8210598 SNMCQCDDQGBQDX-UHFFFAOYSA-N 349.412 4.262 30 40 EIEB C[C@@H](C(=O)N(C)CCC#N)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 9547776 RVWQDRLCOOLCEC-GFCCVEGCSA-N 339.826 4.450 30 40 EIEB Sc1nnc(-c2cccs2)n1/N=C/c1cccc2ccccc12 28379818 HKPNWJZAIXWCHO-WOJGMQOQSA-N 336.445 4.331 30 40 EIEB O=C1C(=Cc2ccccc2OCc2cccnc2)C(=O)c2ccccc21 44012999 WSKWRBZGMSIPSS-UHFFFAOYSA-N 341.366 4.123 30 40 EIEB Cc1csc([C@@H](C#N)C(=O)c2sc(C3CCCC3)nc2C)n1 76763827 JVQCVTQHDHNAAI-LBPRGKRZSA-N 331.466 4.364 30 40 EIEB COc1ccc(CN/N=C(\C)c2cc(C)c(C)cc2C)cc1OC 216059478 VHJIOEJXLFVRDV-CJLVFECKSA-N 326.440 4.143 30 40 EIEB C=CCSc1nc2sc3c(c2c(=O)n1CC=C)C[C@@H](C)CC3 2197356 SNHNRTKCALHBST-NSHDSACASA-N 332.494 4.047 30 40 EIEB C#CC(CC)(CC)NC(=O)c1c(-c2c(F)cccc2Cl)noc1C 2543661 JVUIGFQPQKIDNL-UHFFFAOYSA-N 348.805 4.364 30 40 EIEB COc1ccc(C(=O)Nc2sc(CC#N)nc2-c2ccccc2)cc1 8917125 PLJANPQNLDZVBY-UHFFFAOYSA-N 349.415 4.137 30 40 EIEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(F)cc1 33758382 SVRPBEDUZXPPDX-OEAKJJBVSA-N 343.361 4.085 30 40 EIEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(C)C(=O)C[C@]12C 118928596 RMZZAPGVXSQIPR-KJYHQLEASA-N 342.479 4.293 30 40 EIEB CC(=O)O[C@@H]1CC[C@@H]2[C@H]3[C@H](CC[C@@]12C)[C@H]1CCC(=O)C=C1C[C@H]3C 263599358 IVCRCPJOLWECJU-JNFHKZPYSA-N 330.468 4.306 30 40 EIEB C/N=C1/S/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1C 408930545 YKIPXVZXCGMBAY-QNVRJZFTSA-N 332.812 4.132 30 40 EIEB C=CCN(CC=C)C(=S)Nc1ccc2nc3ccccc3nc2c1 408975737 MFNGMQJIQFPEEE-UHFFFAOYSA-N 334.448 4.154 30 40 EIEB O=C(O/N=C/c1c(Cl)cccc1Cl)c1cccnc1Cl 165188 REFPJAYCACCSMH-CNHKJKLMSA-N 329.570 4.233 30 40 EIEB CC(=O)C1=CN(Cc2ccccc2)C=C(C(C)=O)C1c1ccccc1 235079 QCXXIMGIVSKUNQ-UHFFFAOYSA-N 331.415 4.232 30 40 EIEB N#Cc1ccccc1CSc1nc(C2CC2)n(-c2ccccc2)n1 5229144 MMMSIWGXEDYMCD-UHFFFAOYSA-N 332.432 4.309 30 40 EIEB COc1ccc(/C=C/C(=O)c2ccc(C)c(C)c2)c(OC)c1OC 7743366 POEMZGCWVCWGPI-CSKARUKUSA-N 326.392 4.225 30 40 EIEB CCOc1ccc(/C=C2\Oc3cc(OC(=O)CC)ccc3C2=O)cc1 9306646 OKTSJSYXFZYMEX-WQRHYEAKSA-N 338.359 4.017 30 40 EIEB biogenic C[C@@H](c1ccccc1)N1C(=O)C(O)=C(C(=O)C2CC2)[C@H]1c1ccccc1 16839810 VZEOFGFZBYMHKK-IFXJQAMLSA-N 347.414 4.122 30 40 EIEB CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)O 28538025 BFVRFWIQTACAPT-KRWDZBQOSA-N 343.508 4.029 30 40 EIEB CC1(C)Cc2nc(OCc3ccccc3Cl)c(C#N)cc2CO1 32102156 WCVLBPFVHSUWBH-UHFFFAOYSA-N 328.799 4.037 30 40 EIEB N#C[C@H](C(=O)c1cccc(-c2ccoc2)c1)c1nc2ccccc2[nH]1 89964430 KOXVZLGOASIJFL-MRXNPFEDSA-N 327.343 4.313 30 40 EIEB C=CCN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 224687828 QYOTUVZMDFWVLY-UHFFFAOYSA-N 335.856 4.338 30 40 EIEB S=C(NN=C1C2CC3CC(C2)CC1C3)Nc1ccc(Cl)cc1 226823419 NIBINAPGXHUTIX-UHFFFAOYSA-N 333.888 4.439 30 40 EIEB COc1ccc(C/N=C\c2cccn2-c2ccc(N(C)C)cc2)cc1 408949642 BRVSEMORRYOLAH-JWGURIENSA-N 333.435 4.171 30 40 EIEB CCn1c(C)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c1C 408967148 SPHGDLACZAGQKH-GZTJUZNOSA-N 339.464 4.325 30 40 EIEB COc1ccc(/C=C(/C(=O)c2ccc(C)cc2)C(=O)C(F)(F)F)cc1 409345451 ISQOGSHNYZJARW-WJDWOHSUSA-N 348.320 4.401 30 40 EIEB CCc1nc2ccccc2c(C(=O)OCc2ccc(C#N)cc2)c1C 4977676 SVXLZMUMCNDCGE-UHFFFAOYSA-N 330.387 4.334 30 40 EIEB Cn1/c(=N/N=C/C(Cl)=C/c2ccccc2)sc2ccccc21 5616187 IFIRIFLTRRVWJQ-OWSYRICVSA-N 327.840 4.406 30 40 EIEB N#Cc1c(N)nc2c(c1-c1ccc(OC(F)(F)F)cc1)CCCCC2 19857673 LSFZBTZDYQZHLK-UHFFFAOYSA-N 347.340 4.370 30 40 EIEB CC[C@@H](C)C(=O)Oc1ccn2c1-c1c(nc3ccccc3c1C#N)CC2 35615831 DONRXGXMKBHHGC-CYBMUJFWSA-N 345.402 4.083 30 40 EIEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@@H]4[C@H]3CC[C@@]21C 263603667 NTTYSUJKAQHXOA-UCHDYIHWSA-N 332.871 4.059 30 40 EIEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)c(O)c(Cl)c1 409089162 HMVLKOICFSAUCP-WDZFZDKYSA-N 334.158 4.044 30 40 EIEB CC1(C)CCC[C@](C)(C#CCN2CCCC[C@H]2c2cccnc2)O1 4000001 MGHSLDDBTFCNLI-PZJWPPBQSA-N 326.484 4.350 30 40 EIEB biogenic CC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(C(C)C)cc2)NC(=O)N1 5788547 HLNWZTNSWCBOAF-LJQANCHMSA-N 334.419 4.321 30 40 EIEB C[C@H](C(=O)N(C)CCC#N)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 9547774 RVWQDRLCOOLCEC-LBPRGKRZSA-N 339.826 4.450 30 40 EIEB C=CCn1cnnc1S[C@H](C)C(=O)Nc1ccc([C@H](C)CC)cc1 25253127 OCEWYIHLCIYKNW-ZIAGYGMSSA-N 344.484 4.097 30 40 EIEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1ccc(Br)cn1)C2 100261774 JFRVHPDRVYPLSL-BZNIZROVSA-N 335.245 4.165 30 40 EIEB COc1ccc(Sc2c(/C=N/O)c(-c3ccccc3)nn2C)cc1 100332428 WMVJZDRKASJWHA-XDHOZWIPSA-N 339.420 4.055 30 40 EIEB Oc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1O 101392657 NVGYSLAEKMCFGR-QGMBQPNBSA-N 345.811 4.321 30 40 EIEB CCCO[C@](C)(CC)C(=O)Nc1ccc(O[C@H](C)CC)cc1C#N 225839613 WTQGIDMZBYBMEL-AUUYWEPGSA-N 332.444 4.269 30 40 EIEB Clc1ccc(N2CCN(/N=C\c3cccc(Cl)c3)CC2)cc1 4607897 MTRLXXMKQPJRLQ-MOSHPQCFSA-N 334.250 4.150 30 40 EIEB CC1=C(C(=O)c2ccccc2)[C@H](c2cccc3ccccc23)NC(=O)N1 6050382 GECNUUKTTPUGMP-FQEVSTJZSA-N 342.398 4.351 30 40 EIEB CC1=NOC(=O)/C1=C/c1ccc(OCc2ccc(F)cc2)c(Cl)c1 20033914 HKBCUIJNEIXTQZ-OVCLIPMQSA-N 345.757 4.374 30 40 EIEB Cc1ccc(C(=O)C2CCN(Cc3ccc(C#N)cc3)CC2)c(C)c1 26638741 FGCMSJUEPWQUPW-UHFFFAOYSA-N 332.447 4.270 30 40 EIEB COc1ccc(/C=C2/CCC(=C(SC)SC)C2=O)cc1OC 51329781 NYWBINJKWBUFJH-XFXZXTDPSA-N 336.478 4.388 30 40 EIEB Cn1cncc1CC/C(O)=N/CCn1c2ccccc2c2ccccc21 330033230 XVNUHXOHFPHOMB-UHFFFAOYSA-N 346.434 4.117 30 40 EIEB Brc1cc(/C=N\OCc2ccccc2)oc1N1CCCC1 408858513 SPQGXWQVXCHDIO-WQRHYEAKSA-N 349.228 4.193 30 40 EIEB CC(C)(C)c1cc(C#N)c(OCc2ccc([N+](=O)[O-])cc2)c(C#N)c1 1405696 IWKLMMAKRLHNSF-UHFFFAOYSA-N 335.363 4.215 30 40 EIEB O=C(C[n+]1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1 3185497 XRKLVNZQPDEZGA-UHFFFAOYSA-N 331.420 4.134 30 40 EIEB CCOc1cc(/C=N/c2cccc(Cl)c2C)cc([N+](=O)[O-])c1O 6959018 LEQJDFDCIUUKTJ-GIJQJNRQSA-N 334.759 4.412 30 40 EIEB Cc1nc(S[C@@H](C)C(=O)NC2CCCCCC2)c(C#N)c(C)c1C 7188798 OMFQIHXQQQEEPL-HNNXBMFYSA-N 345.512 4.198 30 40 EIEB C=CCOc1ccc(/C=C/C(=O)N[C@H](C)c2ccccc2)cc1OC 8181675 IWQLIRACBOKQBJ-SICOMBFOSA-N 337.419 4.151 30 40 EIEB COC(=O)c1ccc(/C=C/C(=O)c2ccc(N3CCCCC3)cc2)cc1 13141409 YABALZRZGORILI-VGOFMYFVSA-N 349.430 4.360 30 40 EIEB Cc1cc(C)nc([C@H](C#N)C(=O)[C@@H]2C[C@@H]2c2ccc(C(C)C)cc2)n1 77940869 VONMVFLIILYWJU-GUDVDZBRSA-N 333.435 4.197 30 40 EIEB Cn1cc(CNc2ccc(Cl)c(C#N)c2)c(-c2cccs2)n1 97236895 RNHNDTLTXOUXPC-UHFFFAOYSA-N 328.828 4.286 30 40 EIEB C=CCOc1cccc(NC(=S)NCc2ccc(Cl)cc2)c1 225305656 XEHDLNLOVJUCAK-UHFFFAOYSA-N 332.856 4.391 30 40 EIEB CCc1ccc(-c2csc(NC(=O)c3ccc(C#N)cc3)n2)cc1 191255 JKPGFZRJLZUAPW-UHFFFAOYSA-N 333.416 4.496 30 40 EIEB C=CCN1[C@@H]2CCC[C@@H]1CC(NC(=S)Nc1cc(C)cc(C)c1)C2 1370367 UWUFHNAKFMCLQU-RTBURBONSA-N 343.540 4.161 30 40 EIEB COc1ccc2ccccc2c1/C=N/NC(=S)Nc1ccccc1 5237221 CZZYWEAMCUWZMI-DEDYPNTBSA-N 335.432 4.169 30 40 EIEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O)c1ccccc1 5278103 DCJCRDHNJBPXAW-WQRHYEAKSA-N 332.311 4.115 30 40 EIEB Cc1ccc(Cn2nc(C)c(/C=N/Nc3ccc(F)cc3)c2C)cc1 7948923 RFBGMPDHLAUMJY-WSDLNYQXSA-N 336.414 4.442 30 40 EIEB N#Cc1cccc(Cn2c(C(=O)c3ccccc3)nc3ccccc32)c1 12375956 VRWLHOUFCXFDKA-UHFFFAOYSA-N 337.382 4.187 30 40 EIEB CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(N2CCCCC2)n1 19794135 QKGXNTNWCITKJZ-UHFFFAOYSA-N 344.871 4.381 30 40 EIEB Cc1nc(C(C)(C)C)sc1C(=O)/C=C/c1ccc(C(=O)O)cc1 71892493 DDGVDIBDEDWDBT-JXMROGBWSA-N 329.421 4.343 30 40 EIEB C[C@@H](CC#N)N(C)C(=O)Nc1cccc(COc2cccc(F)c2)c1 86282528 IRFUYOVKVSDVKL-AWEZNQCLSA-N 341.386 4.171 30 40 EIEB O=[N+]([O-])c1ccc(-c2ccc(/C=N\c3ccc4c(c3)OCO4)o2)cc1 103572314 REDRKMOEGZLIEK-GRSHGNNSSA-N 336.303 4.334 30 40 EIEB COC(=O)c1ccccc1/N=C\c1cccn1-c1ccc(N(C)C)cc1 408955550 XOWRBGUJILHUBO-JCMHNJIXSA-N 347.418 4.081 30 40 EIEB CC(C)OC(=O)COc1ccc(/C=N\c2ccc(Cl)cc2)cc1 409186679 GKCAPTWYNFXFEH-JAIQZWGSSA-N 331.799 4.421 30 40 EIEB COc1cccc(/C=N/c2cc(Cl)ccc2C)c1O[C@@H](C)C(=O)O 409229729 UGBOAQPCQNOVNX-QDBSGRMGSA-N 347.798 4.260 30 40 EIEB C#Cc1ccc(C(=O)N2CC(Cc3ccccc3C(F)(F)F)C2)cc1 1621997504 VNKQPBZLRLWSQH-UHFFFAOYSA-N 343.348 4.001 30 40 EIEB C=C(C)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 5541910 QSQRGORREKMMQT-UHFFFAOYSA-N 335.856 4.420 30 40 EIEB CC1=C(C(=O)c2ccccc2)[C@H](c2ccc(C(C)(C)C)cc2)NC(=O)N1 6052739 BFPHFLRCQDCURQ-IBGZPJMESA-N 348.446 4.495 30 40 EIEB CSc1ccc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)cc1 6605689 PRZCNXVSBPIXQP-AWNIVKPZSA-N 337.444 4.431 30 40 EIEB O=C1CCCC2=C1[C@@H](c1ccsc1)c1cc3c(cc1N2)OCO3 18196692 VYIXFQRWSUKKMR-KRWDZBQOSA-N 325.389 4.041 30 40 EIEB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccco1)C1=C(CCCC1=O)N2 18200959 ZESOLODHQHJXML-FQEVSTJZSA-N 345.402 4.338 30 40 EIEB N#C[C@@H](C(=O)CCOCc1ccccc1)c1ccc2ccccc2n1 58171974 OSWSTDJIKPERSV-GOSISDBHSA-N 330.387 4.018 30 40 EIEB Cc1ccc(NC(=O)N2CCC(C#N)CC2)c(OCc2ccccc2)c1 69569407 WTGRZXGJPPVYHW-UHFFFAOYSA-N 349.434 4.342 30 40 EIEB N#Cc1csc(C(=O)Nc2nnc(-c3ccccc3Cl)s2)c1 84085859 CGJVVVSYRADRHE-UHFFFAOYSA-N 346.824 4.044 30 40 EIEB CCCCCCCCCCNC(=O)C(=O)Nc1cccc(C)c1C 408708490 ISKLNNLEDCCDEH-UHFFFAOYSA-N 332.488 4.499 30 40 EIEB O=c1[nH]c2ccc(/N=C/c3ccc(C#Cc4ccccc4)cc3)cc2o1 50971 ATIADPUSYFXURS-HZHRSRAPSA-N 338.366 4.272 30 40 EIEB C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=Cc5oncc5C[C@@]4(C)[C@@H]3CC[C@]21C 4544004 POZRVZJJTULAOH-BXOMYGOZSA-N 337.463 4.221 30 40 EIEB C(=N/c1ccc(N2CCOCC2)cc1)\c1cccn1-c1ccccc1 4740769 WEIWZOHHPHLNKX-OQKWZONESA-N 331.419 4.065 30 40 EIEB C=CCOc1c(Br)cc(CNCCCCC)cc1OC 7261227 VBUHGNHBDXNZTI-UHFFFAOYSA-N 342.277 4.302 30 40 EIEB COc1cccc2cc(C(=O)/C=C/c3ccc(NC(C)=O)cc3)oc12 7716012 SQKBWKINXXGQFU-DHZHZOJOSA-N 335.359 4.296 30 40 EIEB C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=Cc5oncc5C[C@]4(C)[C@@H]3CC[C@@]21C 7997791 POZRVZJJTULAOH-OMCWFXPWSA-N 337.463 4.221 30 40 EIEB CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O 9419492 RLCCCYQPWZKEIS-PDGQHHTCSA-N 337.375 4.143 30 40 EIEB N#Cc1nccc2ccc(OCc3ccc(Br)cc3)cc12 13281495 ICYKWPXQMCBRSN-UHFFFAOYSA-N 339.192 4.448 30 40 EIEB C[C@H](Oc1cccc(Cl)c1)/C(O)=N/c1nc(-c2ccccc2)n[nH]1 25156165 MIXOHPZCHZHHDN-NSHDSACASA-N 342.786 4.181 30 40 EIEB COc1ccc2c(c1)C(=O)/C(=C\c1ccccc1C(F)(F)F)CO2 83969965 XNDQGGRXKNERPJ-WQLSENKSSA-N 334.293 4.373 30 40 EIEB COc1cc(/C=C2/COc3ccccc3C2=O)ccc1OCC(C)C 96767410 KGIJWDAFVCOROK-YBEGLDIGSA-N 338.403 4.389 30 40 EIEB Cc1ccc(Cc2c(N)cc(C#N)n2CCOc2cccc(C)c2)cc1 225861929 CIUCEUWGGDTKNW-UHFFFAOYSA-N 345.446 4.229 30 40 EIEB Cc1ccc(NC(=S)N/N=C/c2ccc(Br)cc2)cc1 46257 FSVLADKEGZSUPO-LICLKQGHSA-N 348.269 4.078 30 40 EIEB C[C@@H]1CCc2cc(F)ccc2N1C(=O)Cn1cc(C#N)c2ccccc21 555698 WSTLWJLMLQFMFN-CQSZACIVSA-N 347.393 4.020 30 40 EIEB N#Cc1ccc(-c2ccccc2)nc1SCCO[C@@H]1CCCCO1 4451094 MTOVTVBMNCIBAH-GOSISDBHSA-N 340.448 4.256 30 40 EIEB Cc1cccc(/N=C2/NC(=O)/C(=C/c3ccccc3F)S2)c1C 5376920 IOAPKCVVACTRPA-YBEGLDIGSA-N 326.396 4.334 30 40 EIEB C=CCn1c(S)nnc1-c1csc(-c2ccc(Cl)cc2)n1 5624821 HKYVJMARAHRXGA-UHFFFAOYSA-N 334.857 4.197 30 40 EIEB aggregator CC1(C)[C@H]2CC[C@]1(C)/C(=N/N=C/c1ccc(N3CCOCC3)cc1)C2 6317798 ARRURDCYSFEWEW-JKJYFJPRSA-N 339.483 4.144 30 40 EIEB COc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1O 6320129 CKANNDRUDDEFCU-KEBDBYFISA-N 327.771 4.048 30 40 EIEB COc1ccc(/C=C/C(=O)c2ccc(C)cc2C)c(OC)c1OC 8322582 ZGCIEUWFXIIQOZ-JXMROGBWSA-N 326.392 4.225 30 40 EIEB CCc1ccc(Cc2nnc(SCc3cccc(C#N)c3)o2)cc1 20197173 WBVYJWAVMFJANJ-UHFFFAOYSA-N 335.432 4.387 30 40 EIEB CS[C@H](C)C(=O)[C@@H](C#N)c1nc2cc(C(F)(F)F)ccc2s1 69702504 AKGAQUMYGIDFRE-VXNVDRBHSA-N 344.383 4.243 30 40 EIEB Cc1cccc2c1OCC/C(=C\c1ccc(-n3cccn3)cc1)C2=O 96993412 LDBFDLQUMOKIRT-SAPNQHFASA-N 330.387 4.230 30 40 EIEB C=CCOc1ccc(NC(=O)c2ccc(OCC)c(OCC)c2)cc1 225062332 KYOOJBGEDGICPM-UHFFFAOYSA-N 341.407 4.301 30 40 EIEB CO[C@]1(C(=O)Nc2ccc(OCC(C)C)c(C#N)c2)CCC[C@@H](C)C1 225808894 SNBBISVJODJDBK-FOIQADDNSA-N 344.455 4.127 30 40 EIEB CCn1c(N/N=C/c2cccc(Br)c2)nc2ccccc21 408692794 VOOOUCAHWWHVEY-WOJGMQOQSA-N 343.228 4.265 30 40 EIEB CCN(CC)c1ccc(/N=C/[C@H]2C(=O)N(c3ccccc3)N=C2C)cc1 408740505 LENTUNIGTQKOLQ-INKLHFNDSA-N 348.450 4.274 30 40 EIEB CC1=NOC(=O)/C1=C\c1cccc(OCc2ccccc2Cl)c1 409075011 WNGFUSGYWGHXPZ-YBEGLDIGSA-N 327.767 4.235 30 40 EIEB N#CC1(c2ccccc2)CCN(c2ncc(C(F)(F)F)cc2F)CC1 2086868991 OETABVSNCZURST-UHFFFAOYSA-N 349.331 4.301 30 40 EIEB CC1(C)SC(=S)N(c2ccccc2)[C@H]1/[N+]([O-])=C/c1ccccc1 268293 IJGDQKQVVLMCTG-YZYPPFLQSA-N 342.489 4.259 30 40 EIEB CCOc1ccc(-c2cc3c(SCC#N)nccn3n2)cc1Cl 23126597 MKYYHEHSCPKMTH-UHFFFAOYSA-N 344.827 4.064 30 40 EIEB C=CCOc1ccccc1/C=C1/SC(=S)N(C(C)(C)C)C1=O 35039135 AQPKXFVGDOBZSK-SDNWHVSQSA-N 333.478 4.251 30 40 EIEB C[C@@H](N/C(=N\C1CC1)NCc1cc2ccccc2o1)c1ccccc1 72271842 QHNYTPAWPYTKEF-OAHLLOKOSA-N 333.435 4.392 30 40 EIEB O=C(/C=C/Nc1ccc(F)cc1)c1ccc(Oc2ncccn2)cc1 100417303 SSOAYCXKDARGSX-JLHYYAGUSA-N 335.338 4.217 30 40 EIEB aggregator C=CCNC(=O)c1ccccc1NC(=O)C1(c2ccccc2)CCCC1 225676206 QXVBYSUYCHKZQU-UHFFFAOYSA-N 348.446 4.053 30 40 EIEB CCCCOc1ccc(NC(=O)[C@@]2(OC)CCC[C@@H](C)C2)cc1C#N 225808801 WIEDTDMMSOKXIG-FOIQADDNSA-N 344.455 4.271 30 40 EIEB CCCCOc1ccc(NC(=O)C2(OC)CCC(C)CC2)cc1C#N 225810934 YZOBQOFSVLTTBW-UHFFFAOYSA-N 344.455 4.271 30 40 EIEB CC[C@@H](C)c1ccc(/N=C/c2cn(CC(N)=O)c3ccccc23)cc1 409384424 BIPKXVBCXSDRNT-AQXNZCSYSA-N 333.435 4.391 30 40 EIEB Cc1cccc(Cn2cccc2/C=N/N=c2/[nH]c3ccccc3s2)c1 1311498 KNJVQMXXPLYRSZ-FYJGNVAPSA-N 346.459 4.322 30 40 EIEB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F 3161851 WWCITLYURLCGKT-UHFFFAOYSA-N 325.130 4.225 30 40 EIEB N#Cc1ccc(NN=C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 4519772 GGLIKKWWZUBFMC-UHFFFAOYSA-N 342.358 4.331 30 40 EIEB Cc1cc(=O)[nH]c(SCc2c(Cl)cccc2Cl)c1C#N 4600208 XEFOKPDWHHWCCP-UHFFFAOYSA-N 325.220 4.154 30 40 EIEB COc1cccc(/C=N/Nc2ccnc3cc(Cl)ccc23)c1OC 5163806 MWGHWWQJPAOCBP-SRZZPIQSSA-N 341.798 4.351 30 40 EIEB CC(=O)c1ccc(/N=C2\SCCCN2C(=O)CC2CCCC2)cc1 7787307 YKJBKHIVWJINQM-VXPUYCOJSA-N 344.480 4.423 30 40 EIEB CC1(C)Cc2c(C#N)c(N3CCCC3)nc(-c3ccccc3)c2CO1 20828894 YEVWEXVUCUXUDX-UHFFFAOYSA-N 333.435 4.072 30 40 EIEB CC(C)c1cccc(S(=O)(=O)/N=C(\O)C[C@H](C)c2ccncc2)c1 95443400 DGDSDFNJAMDOHL-AWEZNQCLSA-N 346.452 4.044 30 40 EIEB CN1C(=O)/C(=C\c2cc(Cl)ccc2O)S/C1=N/c1ccccc1 96609673 DMQLSFBSRBZMDW-RDNNIZOPSA-N 344.823 4.279 30 40 EIEB CCCCC[C@H](O)/C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O 100596164 BGKHCLZFGPIKKU-FNQWWAFDSA-N 336.472 4.280 30 40 EIEB COc1ccc(-c2c3c([nH]c(=N)c2C#N)CCCC3)c2ccccc12 408980289 QHOADJIUDRCDMZ-UHFFFAOYSA-N 329.403 4.073 30 40 EIEB O=C(c1ccc(OC(F)(F)F)c(F)c1)C(F)(F)C(F)(F)F 575242647 BOEFZGDAZXENAI-UHFFFAOYSA-N 326.114 4.105 30 40 EIEB COc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1 575360446 HMGWSSDWNRZPPT-UHFFFAOYSA-N 338.606 4.364 30 40 EIEB Cc1ccc(C(=O)c2sc(Nc3ccccc3)c(C#N)c2N)cc1 495733 PHMAHRGARCIYDY-UHFFFAOYSA-N 333.416 4.485 30 40 EIEB CC[C@H]1S/C(=N\N=C\c2c3ccccc3cc3ccccc23)NC1=O 5552401 AGUYRBQUTLKJCE-AGKWGAAGSA-N 347.443 4.325 30 40 EIEB Cc1ccc(NC(=S)N/N=C(/c2ccccc2)c2ccccn2)cc1 6487054 WWIYTSQTFSBURQ-NMWGTECJSA-N 346.459 4.129 30 40 EIEB CSc1nc(C2CC2)cc(C(=O)OCc2ccc(F)cc2)c1C#N 10711049 NJUJEIIMSVLDMX-UHFFFAOYSA-N 342.395 4.049 30 40 EIEB COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(C)C2=O)c(C)c1 17071021 ZDMOMCPQPCQVAN-QHHAONBESA-N 338.432 4.237 30 40 EIEB N#C[C@H](C(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1)c1nc2ccccc2o1 50206465 RDYACYAYNMMUCK-RBSFLKMASA-N 336.778 4.461 30 40 EIEB C[C@H](C#N)Oc1ccc([C@@H]2NC(=O)c3sc4ccccc4c3N2)cc1 78765274 YMLLMWITBUCZIJ-ZMZPIMSZSA-N 349.415 4.046 30 40 EIEB N#Cc1c2c(c(-c3ccccc3)n(Cc3ccccc3)c1=O)CCCC2 95117449 HHAWZIAXFBVCGN-UHFFFAOYSA-N 340.426 4.314 30 40 EIEB O=C1/C(=N\Nc2ccccc2)c2ccccc2N1Cc1ccccc1 100437314 YLXUVGKGKQFQAT-ATJXCDBQSA-N 327.387 4.050 30 40 EIEB C=C(C)COc1cccc(C(=O)NCCCc2ccc(F)cc2)c1 219786393 UNXGUVDVKJIOEV-UHFFFAOYSA-N 327.399 4.143 30 40 EIEB C=CCOC(=O)/C=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 226257149 QOWFBNBGPDATAO-VMPITWQZSA-N 333.727 4.251 30 40 EIEB COc1ccc(OC)c(/C=N/Nc2cc(C)c3cc(C)ccc3n2)c1 5006881 DQPABXYHYNXXNY-CIAFOILYSA-N 335.407 4.315 30 40 EIEB Sc1nnc(-c2ccccc2)n1/N=C\c1ccc(Cl)cc1Cl 6283339 HXISZTRXLVJJKN-NVMNQCDNSA-N 349.246 4.423 30 40 EIEB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)c1cccnc1 7157479 JEUVOCLYJBCHEN-CMDGGOBGSA-N 341.773 4.264 30 40 EIEB Fc1ccc(NC(=S)N/N=C\c2ccc(Cl)c(Cl)c2)cc1 33622322 LZUDWOQKCFYBIW-LSCVHKIXSA-N 342.226 4.453 30 40 EIEB CCc1nc(SCc2ccc(Cl)cc2Cl)nc(N)c1C#N 225891504 GLFUOWKHQKYOFG-UHFFFAOYSA-N 339.251 4.092 30 40 EIEB C=CCc1cc(/C=N\c2cc(C(=O)O)ccc2C)cc(OCC)c1O 408806623 AMOCLPZSQNXPPY-MTJSOVHGSA-N 339.391 4.277 30 40 EIEB CCOc1cccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)c1 408856890 FGVRPUUSMJSLRR-WJDWOHSUSA-N 342.395 4.116 30 40 EIEB O=C1CCCC2=C1[C@@H](c1ccccn1)c1c(ccc3ncccc13)N2 54407 FXRXACSTZZSUAJ-NRFANRHFSA-N 327.387 4.194 30 40 EIEB CC(=O)[C@]12O[C@@]1(C)C[C@@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 518234 LMVLICSGVDWDSM-QDALDZMESA-N 344.495 4.037 30 40 EIEB C=CCn1c([C@@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 532061 SNMCYHILAIBBER-MRXNPFEDSA-N 331.419 4.051 30 40 EIEB O=[N+]([O-])c1ccccc1-c1ccc(/C=N/Nc2nc3ccccc3[nH]2)o1 5455327 TWPQSKOYWVTPDB-YBFXNURJSA-N 347.334 4.177 30 40 EIEB CC(C)(C)C(=O)OCc1cc(C#N)ccc1C(=O)c1ccc(F)cc1 8782784 KDVCPEMLEKULTN-UHFFFAOYSA-N 339.366 4.018 30 40 EIEB Cc1ccc(OCc2nc(C(=O)Nc3ccc(C#N)cc3)cs2)cc1 12812546 CZCAOWANZAREOB-UHFFFAOYSA-N 349.415 4.155 30 40 EIEB N#Cc1ccccc1OCc1nc(-c2cccc(C(F)(F)F)c2)no1 14227942 BYASBVCWWJOBHJ-UHFFFAOYSA-N 345.280 4.206 30 40 EIEB C[N+]1(C)C/C(=C/c2ccc(F)cc2)C(=O)/C(=C\c2ccc(F)cc2)C1 16957351 DYXPKMWPWIBBRR-WHYMJUELSA-N 340.393 4.091 30 40 EIEB CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@H]2c1cccnc1)OCO3 18197587 BZUOGZTWWYENLT-LJQANCHMSA-N 348.402 4.011 30 40 EIEB C[C@H]1CCC[C@@H](C)N1C(=O)c1cccc2c1-c1ccccc1/C2=N/O 100620565 RWNPHXLIAIBUGH-HHOSYTOVSA-N 334.419 4.297 30 40 EIEB Cc1cc(Br)cc(C(=O)[C@H](C#N)c2nc(C)cs2)c1 155668456 BPEAAXDTPZYERJ-LBPRGKRZSA-N 335.226 4.013 30 40 EIEB O=C1Nc2c(F)cc(F)cc2/C1=N/Nc1cc(Cl)cc(Cl)c1 223750818 TWKZGLGISXLJJA-UHFFFAOYSA-N 342.132 4.040 30 40 EIEB CC[C@H](C)Oc1ccc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)c(C#N)c1 260814689 MIUFAVZJJZQFCK-AUSJPIAWSA-N 344.455 4.269 30 40 EIEB O=C1NC(=Nc2cccc3ccccc23)S/C1=C\c1ccncc1 408807045 BVKHUCGRMJDYMG-ATVHPVEESA-N 331.400 4.126 30 40 EIEB Cc1cc(/C=N/NC(=S)Nc2ccccc2)c(C)n1-c1ccccc1 573905 UTCDYVXGOQAHGW-KGENOOAVSA-N 348.475 4.415 30 40 EIEB N#CC1(C#N)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H]1c1cccc(F)c1 5892528 FBHBGRMZWXDZHZ-YBODCEKQSA-N 348.421 4.358 30 40 EIEB CC(=O)Nc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1 6338133 PERABAXNOCVQKF-JXMROGBWSA-N 344.208 4.304 30 40 EIEB Cc1cc(C)c(C#N)c(SCc2cc(Cl)c3c(c2)OCCO3)n1 8720657 GYTNAWUFDAKCEO-UHFFFAOYSA-N 346.839 4.287 30 40 EIEB Cc1cc(OCc2cccc(C#N)c2)ccc1NC(=O)c1cccnc1 69454898 NTWYRMCYUKNVGU-UHFFFAOYSA-N 343.386 4.093 30 40 EIEB CC(C)=NNc1nc2c(C)cc(I)cc2s1 216769455 DDFMUGPNCMLORN-UHFFFAOYSA-N 345.209 4.017 30 40 EIEB C#CCOc1ccc(/C=C2\C(=O)N(CC)c3ccccc32)cc1OCC 409112509 DLCKYKSKTGMADL-JXAWBTAJSA-N 347.414 4.004 30 40 EIEB CC1(C)C(=O)/C(=N\O)C[C@@]2(C)C1=CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 4900118 SLDMQDMCLKRHMQ-UTPFKFCNSA-N 343.467 4.164 30 40 EIEB Cc1ccc(-c2cnc(CCC(=O)Nc3cccc(C#N)c3)o2)cc1C 11459698 KQAHOAUMHCPMBB-UHFFFAOYSA-N 345.402 4.401 30 40 EIEB Cc1ccc(/N=C2\C(=O)N(CN3CCCCC3)c3ccccc32)cc1C 13574061 QSKHOCJEPDHSIP-LNVKXUELSA-N 347.462 4.214 30 40 EIEB C[C@H](c1ccccc1)N1C(=O)C(O)=C(C(=O)C2CC2)[C@@H]1c1ccccc1 16839804 VZEOFGFZBYMHKK-KUHUBIRLSA-N 347.414 4.122 30 40 EIEB CC/C(C)=N\Nc1nc2ccc(NC(=O)c3ccco3)cc2s1 72229680 FMICGOACYUBRHM-GRSHGNNSSA-N 328.397 4.339 30 40 EIEB Cc1cc(C)nc([C@H](C#N)C(=O)c2cccc(-c3csc(C)n3)c2)n1 76090001 NKDYKIKCNKREGW-MRXNPFEDSA-N 348.431 4.015 30 40 EIEB N#CC1CCN(C(=O)Nc2ccc(Sc3cccs3)cn2)CC1 97107683 RQPMPPPGKRRXPS-UHFFFAOYSA-N 344.465 4.062 30 40 EIEB O=C(/C=C(O)\C(O)=C/C(=O)c1ccc(Cl)cc1)c1ccccc1 100676712 NSSXDNMPSQMUAZ-ODPUSEOTSA-N 328.751 4.289 30 40 EIEB C=CCOc1ccc(NC(=S)NCCCc2ccc(C)cc2)cc1 225389368 AVSCGLNTCUHYRN-UHFFFAOYSA-N 340.492 4.479 30 40 EIEB CCCCC[C@](C)(OCCC)C(=O)Nc1ccc(OC)c(C#N)c1 225848288 OBBJDHHKUUADPB-IBGZPJMESA-N 332.444 4.271 30 40 EIEB CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C(\C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 245226439 XDNZAFQXRHXLSR-UGWJWRCASA-N 348.512 4.291 30 40 EIEB COc1ccc2c(c1)OCc1sc(/N=C/c3ccc(O)cc3)nc1-2 408722036 CGXNQODNISGBKO-DJKKODMXSA-N 338.388 4.167 30 40 EIEB O=[N+]([O-])c1cccc(OCCC(F)(C(F)(F)F)C(F)(F)F)c1 1083810964 DWGYCSSCMBBAPE-UHFFFAOYSA-N 335.175 4.197 30 40 EIEB CCOP(=O)(OCC)O/N=C/c1cccc(C(F)(F)F)c1 1719934 HIRUGYYIXBYUBE-CXUHLZMHSA-N 325.223 4.237 30 40 EIEB Cc1cccc(-n2c(SCCCC#N)nc3ccccc3c2=O)c1 6302554 ZYEVWPQNKWSZEK-UHFFFAOYSA-N 335.432 4.090 30 40 EIEB N#CCOc1ccc([C@@H]2Nc3c(cccc3[N+](=O)[O-])[C@H]3C=CC[C@H]32)cc1 6971467 OPFLLKJZIVDYEI-FCEWJHQRSA-N 347.374 4.324 30 40 EIEB C=CCOc1ccc(/C=C2\SC(=S)N(C3CCCC3)C2=O)cc1 13788319 PMILFUIDVJKKGO-VBKFSLOCSA-N 345.489 4.395 30 40 EIEB C=CCSc1nc(N)c2c(-c3ccc(OC)cc3)csc2n1 32069675 BIPBZNWUKLETHL-UHFFFAOYSA-N 329.450 4.227 30 40 EIEB Cc1ccccc1OCc1nc(C#N)c(NCCc2cccs2)o1 32624533 WVGYCSBRHCBELD-UHFFFAOYSA-N 339.420 4.150 30 40 EIEB C=CCc1cc(OC)c(O)c([C@H](C)Cc2ccc3c(c2)OCO3)c1 49181118 ASUIJWWJFVZGGG-CYBMUJFWSA-N 326.392 4.204 30 40 EIEB biogenic,in-vitro CCCCCCCCCNC(=O)C(=O)Nc1c(C)cc(C)cc1C 105453543 YISLZLQOKXOZDV-UHFFFAOYSA-N 332.488 4.417 30 40 EIEB C=CCOC(=O)c1ccc(OCc2cccc(Br)c2)cc1 216853393 RROKAXHLALMEDS-UHFFFAOYSA-N 347.208 4.371 30 40 EIEB N#Cc1c(N)nc(SCc2ccc(F)cc2)nc1C1CCCCC1 223662755 WBQLRGZHJMOKEI-UHFFFAOYSA-N 342.443 4.410 30 40 EIEB C=CCn1c(SCCC)nc2sc3c(c2c1=O)CCCCC3 2183512 FIWFRMMDZHNFEY-UHFFFAOYSA-N 334.510 4.415 30 40 EIEB N#Cc1ccc(Cl)cc1NC(=O)/C=C/c1ccc(OC(F)F)cc1 2649179 JYFXSHJTIQTINS-FPYGCLRLSA-N 348.736 4.465 30 40 EIEB CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 5166613 KPCDGGNHYODURF-PXQJOHHUSA-N 328.452 4.226 30 40 EIEB in-vitro Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(C)n1CC(F)(F)F 5525510 STYAAQLZPWXJJH-UFWORHAWSA-N 340.305 4.021 30 40 EIEB C=C(C)Cc1c(O)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 6624379 IKWYFJUNGMFGGH-UHFFFAOYSA-N 340.382 4.416 30 40 EIEB biogenic Fc1nc(F)c(F)c(NN=C2c3ccccc3-c3ccccc32)c1F 8403227 WDOLMJOXQIFYAU-UHFFFAOYSA-N 343.283 4.483 30 40 EIEB COc1ccc(-c2nnc(SCc3ccc(C#N)cc3F)o2)cc1 10499302 DLKUNYCENDOZNE-UHFFFAOYSA-N 341.367 4.048 30 40 EIEB COc1ccc(C(=O)/C=C/c2ccc(OC(C)C)c(OC)c2)cc1 12778544 BJDLOUCFDWAXRL-VZUCSPMQSA-N 326.392 4.387 30 40 EIEB C=CCc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)ccc1OC 14399190 GWYHOAVWMXDOSZ-UHFFFAOYSA-N 346.770 4.238 30 40 EIEB CSc1ccc(/C(C)=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 17313874 OIKGTUGJYOYETO-YBEGLDIGSA-N 346.368 4.061 30 40 EIEB COc1ccc(/N=C2/C(O)=Nc3ccc(Br)cc32)cc1 18024285 WGAFLWYXQOACCE-UHFFFAOYSA-N 331.169 4.180 30 40 EIEB CN(C/C(O)=N/CC(F)(F)F)C(c1ccccc1)c1ccccc1 23752522 VLLRFMSFJSAQCP-UHFFFAOYSA-N 336.357 4.227 30 40 EIEB O=C(/N=C1/N=C2C=CC=CN2Cc2ccccc21)c1ccc(Cl)cc1 103440689 XXQGFCZSHODMGQ-FCDQGJHFSA-N 347.805 4.225 30 40 EIEB CCCCC[C@@](C)(OCC)C(=O)Nc1ccc(OCC)cc1C#N 225827496 QZCXHTRMPRBIAO-LJQANCHMSA-N 332.444 4.271 30 40 EIEB CCCOC1(C(=O)Nc2ccc(OC)cc2C#N)CCCCCC1 225852782 YFOWZVUMZKQCSI-UHFFFAOYSA-N 330.428 4.025 30 40 EIEB C=CCN(C(=O)CSc1ccccc1)c1nc2c(s1)CCCC2 574012 VTHDLGJZOCIJIT-UHFFFAOYSA-N 344.505 4.333 30 40 EIEB C=CCOc1cccc(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2)c1 8478942 DYJKMNVWZBJMPM-INIZCTEOSA-N 325.408 4.274 30 40 EIEB Cc1sc(NC(=O)c2cc(Br)cs2)c(C#N)c1C 13327841 SUXWTRXKMIFYCO-UHFFFAOYSA-N 341.255 4.313 30 40 EIEB N#CC1CCN(C(=O)Nc2ccc(OC3CCCC3)c(Cl)c2)CC1 69652908 IFIMAEGUAVTOHV-UHFFFAOYSA-N 347.846 4.429 30 40 EIEB N#Cc1cccc(NC(=S)Nc2cccc(OC(F)(F)F)c2)c1 71760832 SSTZMPXDZHXRGV-UHFFFAOYSA-N 337.326 4.266 30 40 EIEB C[C@@H](c1ccncc1)N(C)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 78938064 NDZAXJIFJRFSRM-NSHDSACASA-N 348.328 4.197 30 40 EIEB C/C(=N\Nc1nc2ccccc2s1)c1ccc2c(c1)CCC(=O)N2 98054873 VNDGPMMLWLDDPQ-SRZZPIQSSA-N 336.420 4.017 30 40 EIEB CC(F)(F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103538115 JZRCHEYOBZTUJP-UHFFFAOYSA-N 328.121 4.474 30 40 EIEB CCOc1cc(C)c(/C=C2/S/C(=N/C)N(C)C2=O)cc1C(C)C 408928551 CHZGZGJHLBKQFB-NDCXWZKTSA-N 332.469 4.049 30 40 EIEB Cc1ccc(NC(=S)N/N=C(\c2ccccc2)c2ccccn2)cc1 1642871 WWIYTSQTFSBURQ-FCDQGJHFSA-N 346.459 4.129 30 40 EIEB Cc1cccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c1 5547898 PVMSJIGMFNXCIL-LZYBPNLTSA-N 335.157 4.122 30 40 EIEB CCn1ncc(Cl)c1/C=C/C(=O)c1ccc(Br)cc1 6556043 ATFBOOKVQVTTEK-BQYQJAHWSA-N 339.620 4.215 30 40 EIEB Cc1ccc(NCC(=O)Nc2ccc(C#N)c(Cl)c2)c(Cl)c1 7972427 HQSBDMHFABVGIA-UHFFFAOYSA-N 334.206 4.224 30 40 EIEB C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1NC[C@@H]1CCCO1 10383686 UXHHOVHHCQICIA-KRWDZBQOSA-N 348.450 4.024 30 40 EIEB C=CCSc1nnc(NC(=O)CCc2ccc(Cl)cc2)s1 10414507 NAWNXCJAYVGYBO-UHFFFAOYSA-N 339.873 4.041 30 40 EIEB CC(C)(C)[C@H]1CC/C(=N/OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C#N)C1 11916329 UMNUGGQOIYNLFJ-YCVOCTCCSA-N 343.383 4.094 30 40 EIEB C/C(=N\N=C(\S)NCCc1ccccc1)c1ccc(Cl)cc1 13136447 RYQXMEFZDSMLIB-DEDYPNTBSA-N 331.872 4.182 30 40 EIEB COC(=O)/C=C\SC(=S)[C@@H]1CCC/C1=N\C1CCCCC1 17109210 MPMSPCBRWHNLJI-QZQJRLOHSA-N 325.499 4.308 30 40 EIEB CCCCc1ccc(/N=C2/NC(=O)/C(=C\c3cccnc3)S2)cc1 35648042 YBRJFROQXSSSSI-SFQUDFHCSA-N 337.448 4.316 30 40 EIEB Cc1ccccc1N1C(=O)/C(=C\c2ccc(C#N)cc2)SC1=S 47080675 AVBOMMUQPYSOBQ-MHWRWJLKSA-N 336.441 4.273 30 40 EIEB Cc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1ccc(C#N)cc1 60062647 PBHPDJNDZKTZOJ-OUKQBFOZSA-N 327.387 4.257 30 40 EIEB N#CCSc1ccccc1NC(=O)CSc1ccc(Cl)cn1 119755565 YEBQUABLMULKML-UHFFFAOYSA-N 349.868 4.081 30 40 EIEB CC[C@@H](C)Oc1ccc(/C=C2/S/C(=N/C)N(C)C2=O)cc1Cl 408930589 ZDFQEFMMWVFBDG-PPOFVPPNSA-N 338.860 4.049 30 40 EIEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)cc(Cl)c1O 409079946 GZKMDYPPOOXOLK-GHXNOFRVSA-N 334.158 4.044 30 40 EIEB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(C#N)c1 96469 YTHLVBWZGCZKCS-SNVBAGLBSA-N 335.190 4.271 30 40 EIEB C/C(=N\Nc1cc(C)nc(NCc2ccccc2)n1)c1ccccc1 4859751 LIYRRXYPSGTIIB-LFVJCYFKSA-N 331.423 4.233 30 40 EIEB Cc1ccccc1/N=C/c1cc(Br)cc([N+](=O)[O-])c1O 5548991 JRWAHLXTWUNKFW-LZYBPNLTSA-N 335.157 4.122 30 40 EIEB C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1 5754266 MLPOCPPWLOTHGL-MHWRWJLKSA-N 334.173 4.193 30 40 EIEB C=CCOc1ccc2c(c1)CC=C1[C@@H]2CC[C@@]2(C)C(=O)/C(=N/O)C[C@@H]12 8617594 GEAGASREUCFHNN-BHCPXJLPSA-N 337.419 4.037 30 40 EIEB CC(C)=NNc1nc2ccc(NC(=O)Cc3ccccc3)cc2s1 72229619 NPYHHQWFWJPVGR-UHFFFAOYSA-N 338.436 4.285 30 40 EIEB C[C@H](/C(O)=N/c1ncn[nH]1)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 95480566 JCQDDHQHPPQJAA-VIFPVBQESA-N 339.786 4.484 30 40 EIEB CCc1ccc(N2CC(=O)/C(=C3/Sc4ccccc4N3C)C2=N)cc1 334157787 ZKTODUVBOHNENY-NHQVQRKFSA-N 349.459 4.069 30 40 EIEB COc1cc(N2CCCCC2)ccc1/C=N/c1cccc(C(=O)O)c1 409238107 CBKMCQSBTBUSSA-KGENOOAVSA-N 338.407 4.134 30 40 EIEB CCOC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccc(Cl)cc1 164281 NPAWEFBSTWSMNE-UHFFFAOYSA-N 332.812 4.421 30 40 EIEB N#Cc1ccccc1NC(=O)CSc1cccc(C(F)(F)F)c1 3350389 RHRSIHDVYUKRNZ-UHFFFAOYSA-N 336.338 4.308 30 40 EIEB COc1ccc([C@H]2CCCCCN2C(=O)c2ccc(C#N)cc2)cc1 8391356 SNPUEWUIPQTXOC-HXUWFJFHSA-N 334.419 4.324 30 40 EIEB O=C(O)c1ccc(C/N=C/c2cccn2-c2ccc(Cl)cc2)cc1 33293989 JBEBRIBWUIYCCN-FYJGNVAPSA-N 338.794 4.448 30 40 EIEB CCOc1ccc(/C=N/OCc2cc(Cl)c3c(c2)OCCO3)cc1 36800767 HAVRABDUGFNFGM-RGVLZGJSSA-N 347.798 4.061 30 40 EIEB C=CCNC(=O)CS[C@@H](c1ccccc1)c1ccc(Cl)cc1 58380146 HQWGROLTBAMCRR-SFHVURJKSA-N 331.868 4.465 30 40 EIEB Cc1nn(C2CCCC2)cc1/C=C/C(=O)c1cc2ccccc2oc1=O 71784832 JMDWPMRGSZEYGO-ZHACJKMWSA-N 348.402 4.309 30 40 EIEB N#Cc1cccc(CNC(=O)Nc2cccc(Oc3ccncc3)c2)c1 112211972 DEXQEJUKSNJCNS-UHFFFAOYSA-N 344.374 4.067 30 40 EIEB O=S(=O)(Oc1ccc(/C=N/c2ccccc2)cc1)c1ccccc1 409209789 HAXNQXITGYBIEH-HMMYKYKNSA-N 337.400 4.205 30 40 EIEB COc1ccc(C(C)=O)cc1CO/N=C/c1ccccc1OC(F)F 3330800 IDKIMYFKRKBLRG-UFFVCSGVSA-N 349.333 4.050 30 40 EIEB Cc1occc1-c1nnc(SCc2cn3ccccc3c2C#N)o1 10469822 BZTFULYVGJNIQR-UHFFFAOYSA-N 336.376 4.055 30 40 EIEB C[C@@H](NC(=O)N(Cc1ccccc1)CC(F)F)c1cccc(C#N)c1 95413570 DUJBZAZMROKAKD-CQSZACIVSA-N 343.377 4.096 30 40 EIEB COc1ccc(-c2nc3cc(C#N)ccc3o2)cc1Br 216792905 OMFPHDUNYHSYIH-UHFFFAOYSA-N 329.153 4.138 30 40 EIEB CCOc1ccccc1/N=C\c1ccc(OCC(=O)OC(C)C)cc1 409189700 NGUDCPZZMJKBQI-BKUYFWCQSA-N 341.407 4.166 30 40 EIEB O=C(O/N=C/c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1 3152463 LXILGMXRNYBFQK-CAOOACKPSA-N 339.134 4.093 30 40 EIEB CCOC(=O)c1sc(N)c(C#N)c1CSc1ccc(C)cc1C 5020027 GNQAISAMXJLZAK-UHFFFAOYSA-N 346.477 4.288 30 40 EIEB COc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1F 7336029 KNVNYNKSTTVXTF-XBXARRHUSA-N 335.172 4.493 30 40 EIEB CCc1ccc([C@H](C)NC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1 12989222 DTGJLIJDZDMNSL-AWEZNQCLSA-N 347.418 4.304 30 40 EIEB C=CCc1cc(C(=O)NCc2ccc(OC(C)C)cc2)ccc1OC 20112290 YFCFPAJONKQDQN-UHFFFAOYSA-N 339.435 4.141 30 40 EIEB Cc1cccc(C2(C(=O)NCC#Cc3ccccc3)CCCCC2)c1 71818669 NCNMESARPUGIEY-UHFFFAOYSA-N 331.459 4.365 30 40 EIEB C#Cc1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1 72271992 HMJWBPMHCGRDJN-UHFFFAOYSA-N 347.439 4.063 30 40 EIEB COc1ccccc1[C@H]1C2=C(O)CC(C)(C)CC2=Nc2c(C#N)cnn21 102834136 UGUIYSBRSGMHBI-SFHVURJKSA-N 348.406 4.071 30 40 EIEB COc1ccc(CN/N=C(\C)c2ccc(Cl)c(C)c2)cc1OC 216059521 IZJFAEWVTASSRG-FYJGNVAPSA-N 332.831 4.179 30 40 EIEB C#CCOC(=O)c1ccc(OCc2cccc3ccccc23)c(OC)c1 216852849 DHBGDNHJKXESIY-UHFFFAOYSA-N 346.382 4.217 30 40 EIEB COc1cc(N2CCCCC2)ccc1/C=N/OCc1ccccc1C#N 408597446 ZVXCAOYVRRAUID-HZHRSRAPSA-N 349.434 4.108 30 40 EIEB O=[N+]([O-])c1cc(F)ccc1-c1ccc(/C=N/Nc2ccccc2)o1 409176337 KWMSAUZRANYMGH-YBFXNURJSA-N 325.299 4.440 30 40 EIEB Cc1cc(C)c2cc(C#N)c(SCC(=O)Nc3ccccc3)nc2c1 412225 HNXXXROKYRVYOV-UHFFFAOYSA-N 347.443 4.454 30 40 EIEB CCCCSc1nnc(C(F)F)n1/N=C/c1sccc1C 36611933 CWUCZWYEPBEWDU-LZYBPNLTSA-N 330.429 4.360 30 40 EIEB CCOc1cc(-c2c(-c3ccccc3)c(C)[nH]c(=N)c2C#N)ccc1O 408980191 PSZQCPRAHHROFC-UHFFFAOYSA-N 345.402 4.113 30 40 EIEB C=CCc1c(C)c2ccc(OCC(=O)c3ccccc3)cc2oc1=O 247530 BHCSMMBGTZJOKB-UHFFFAOYSA-N 334.371 4.092 30 40 EIEB CCCN1C(=S)SC(C)(C)[C@@H]1/[N+]([O-])=C/c1ccc(Cl)cc1 268465 XHFYGASGKPSPIC-VQIMKDEXSA-N 342.917 4.118 30 40 EIEB O/C(COc1ncnc2ccccc12)=N\c1ccc2ccccc2c1 3277525 JRQHQTLHZKVESC-UHFFFAOYSA-N 329.359 4.450 30 40 EIEB N#Cc1ccccc1COC(=O)c1ccc(C(=O)c2ccccc2)cc1 7006007 DTZUMEDHAQPUSX-UHFFFAOYSA-N 341.366 4.146 30 40 EIEB C=CCSc1ccccc1NS(=O)(=O)c1ccc(C)c(C)c1 7709655 JOOPUJYGLSJQFU-UHFFFAOYSA-N 333.478 4.382 30 40 EIEB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C 12660409 POZRVZJJTULAOH-HTCYUXSBSA-N 337.463 4.221 30 40 EIEB biogenic O=C(/C=C1/Nc2ccccc2N=C1O)c1cccc(Br)c1 15685688 YMXBYGHSGKVSQP-NTEUORMPSA-N 343.180 4.229 30 40 EIEB O=C1C(=C2SCCS2)CCC/C1=C\c1cccc([N+](=O)[O-])c1 68590813 FTQMSRHUXDPIRI-FMIVXFBMSA-N 333.434 4.423 30 40 EIEB N#CCc1ccc(NC(=S)NC2(c3ccco3)CCCC2)cc1 225853252 JVJMUAAOJZKXDT-UHFFFAOYSA-N 325.437 4.102 30 40 EIEB C=C(C)CSc1nnc2c3c4c(sc3ncn12)C[C@H](C)CC4 506340 RLQMUYIMVYBXMT-SNVBAGLBSA-N 330.482 4.132 30 40 EIEB Cc1ccc(-c2csc(/C(C#N)=N\Nc3ccc(O)cc3)n2)cc1 13408197 YQJOFFXNUUZAQM-JWGURIENSA-N 334.404 4.164 30 40 EIEB CNc1ccc(/C=C2/CSc3c(F)cccc3C2=O)cc1[N+](=O)[O-] 95425740 IFNUAHOWCJOFHY-XFFZJAGNSA-N 344.367 4.148 30 40 EIEB CCSc1cccc(NC(=O)N(CCC#N)Cc2cccnc2)c1 95965763 UPSKSJVWJJLXCX-UHFFFAOYSA-N 340.452 4.141 30 40 EIEB C/C(=N\Nc1cc(C)nc(C)n1)c1ccc(N2CCCCCC2)cc1 98054907 HUPNKEPTPWQNSL-XQNSMLJCSA-N 337.471 4.310 30 40 EIEB Cc1ccc(S(=O)(=O)[C@@H]2CC/C=C/CC/C=C/CC/C2=N/O)cc1 100948623 LZPCWHPNKSUAAF-DJCAWCKKSA-N 347.480 4.434 30 40 EIEB N#C[C@H](C(=O)c1cncc(-c2ccccc2)c1)c1nc2ccccc2[nH]1 124419257 GBUNPHYTWOELKF-QGZVFWFLSA-N 338.370 4.115 30 40 EIEB C=CCN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(Cl)cc1 224700866 NPNNXEWTCBWANQ-UHFFFAOYSA-N 335.856 4.338 30 40 EIEB CN1C2=C(C(=O)CCC2)C(c2c[nH]c3ccccc23)C2=C1CCCC2=O 408895543 ICVGXOSSTYRANB-UHFFFAOYSA-N 346.430 4.211 30 40 EIEB O=[N+]([O-])c1ccccc1OCCC(F)(F)C(F)(F)C(F)(F)F 1565673168 BFDLDSKJQPVTRC-UHFFFAOYSA-N 335.175 4.197 30 40 EIEB COc1ccc([C@@H](CC(=O)c2ccc(C)cc2)C(C#N)C#N)cc1OC 266046 NXYJRFHKWDBBNI-GOSISDBHSA-N 348.402 4.032 30 40 EIEB C=CCn1c([C@@H](C)NC(=O)c2ccc(Cl)cc2)nc2ccccc21 2721381 UXRZEKGEZSLXPE-CYBMUJFWSA-N 339.826 4.367 30 40 EIEB C(=N/Nc1ncnc2c1oc1ccccc12)\c1c[nH]c2ccccc12 5776820 PGTFPFBQBOXZQX-AUEPDCJTSA-N 327.347 4.303 30 40 EIEB N#Cc1c(F)cccc1NCc1ccc(-n2cnc3ccccc32)nc1 57830253 YGXMNDBUMPPBPH-UHFFFAOYSA-N 343.365 4.043 30 40 EIEB N#CCCN(Cc1ccccn1)C(=O)Nc1ccccc1C(F)(F)F 75105195 JICIKXUHUPXZRF-UHFFFAOYSA-N 348.328 4.048 30 40 EIEB C[C@@H](/C(O)=N/c1nc(-c2cccc3ccccc23)n[nH]1)c1cccnc1 78967777 JUEZQBJEECHTCG-CYBMUJFWSA-N 343.390 4.412 30 40 EIEB N#CCc1ccc(NCc2ccccc2OCc2cccnc2)cc1 95352965 ZOMFUNOUTZUNRH-UHFFFAOYSA-N 329.403 4.339 30 40 EIEB CCOc1ccc2c(c1)C(=O)/C(=C\NCc1ccc(F)cc1)S2 100541960 FMAFWNCWBDBFEU-GZTJUZNOSA-N 329.396 4.144 30 40 EIEB CCO[C@@]1(C(=O)Nc2ccc(OC(C)C)c(C#N)c2)CCC[C@H](C)C1 225832459 LLEDZQYLXHNICH-YWZLYKJASA-N 344.455 4.269 30 40 EIEB COc1cccc(C(=O)/C(=C/c2ccccc2)C(=O)C(F)(F)F)c1 409347135 MJKBBPSFCGTHHB-GDNBJRDFSA-N 334.293 4.093 30 40 EIEB Oc1ccc(/C=N/c2ccc(/N=C/c3ccc(O)c(O)c3)cc2)cc1O 125289 GFCCMZCNTLLOHP-XHQRYOPUSA-N 348.358 4.010 30 40 EIEB Brc1ccc(-n2cccc2/C=N/c2cccnc2)cc1 561137 SQAPFMRUDNCKAW-XDHOZWIPSA-N 326.197 4.385 30 40 EIEB N#Cc1cn(CC(=O)Nc2ccccc2C(F)(F)F)c2ccccc12 794217 QKZTWXZHDSRGBC-UHFFFAOYSA-N 343.308 4.170 30 40 EIEB COc1ccccc1CN/N=C/c1ccccc1OCc1ccccc1 20761203 MFVLBWYHNMDYNN-LFVJCYFKSA-N 346.430 4.398 30 40 EIEB CN(C)CCC[C@]1(c2ccc(Cl)cc2)OCc2cc(C#N)ccc21 22054333 HYIJPACNNYCMRP-HXUWFJFHSA-N 340.854 4.327 30 40 EIEB in-vitro Cc1cc(N/N=C\c2ccccc2Cl)nc(-c2ccccc2O)n1 36237443 VYUJWIRZESYEJA-JAIQZWGSSA-N 338.798 4.257 30 40 EIEB N#CCC(=O)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1 72333506 HHEHMLWJLZAKHM-UHFFFAOYSA-N 335.388 4.455 30 40 EIEB O=C1N=C(Nc2ccccc2)N(c2ccccc2)/C1=N\c1ccccc1 104215151 PNOYUBBPGQLEIJ-QOCHGBHMSA-N 340.386 4.232 30 40 EIEB C#CCOC(=O)/C=C/c1ccc(OCc2ccc(F)cc2Cl)cc1 216887435 XPVKLMSVGOKQEG-BJMVGYQFSA-N 344.769 4.248 30 40 EIEB C=CCOc1ccc(NC(=S)N[C@H](C)c2ccc(OC)cc2)cc1 225466279 UBDIWOLNQZHWBA-CQSZACIVSA-N 342.464 4.308 30 40 EIEB C=CCc1cc2c(cc1COC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C)OCO2 1711323 KCUFDBZLVGHNJY-APWZRJJASA-N 342.435 4.425 30 40 EIEB O=C1c2ccccc2[C@](O)(C#Cc2ccccc2)c2cc(Cl)ccc21 2028129 DFEKNYATTKOYPT-JOCHJYFZSA-N 344.797 4.172 30 40 EIEB Cc1sc2nc(SCCC#N)n(-c3ccccc3)c(=O)c2c1C 2636948 WLSBJSYPAUYRTO-UHFFFAOYSA-N 341.461 4.070 30 40 EIEB S=C(N/N=C\C=C/c1ccccc1)NC12CC3CC(CC(C3)C1)C2 5030412 ZNKDQFFAMQEZSJ-REZSQNNYSA-N 339.508 4.119 30 40 EIEB N#Cc1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1 12981700 YSNUTHNIOGHGMM-MRXNPFEDSA-N 347.443 4.188 30 40 EIEB Cc1noc2c1[C@@H](c1cccc(F)c1)C1=C(CC(C)(C)CC1=O)N2 13732951 ZPCNYYAINQHUMD-MRXNPFEDSA-N 326.371 4.323 30 40 EIEB C=CCOc1ccc(C(=O)N(Cc2ccc(C)o2)c2ccccn2)cc1 21524386 TTWQPWTYWGJVMS-UHFFFAOYSA-N 348.402 4.395 30 40 EIEB COc1ccc(C(=O)Nc2cccc(C#Cc3cccs3)c2)cc1 22879322 DRTOJLNNZHNRTK-UHFFFAOYSA-N 333.412 4.409 30 40 EIEB COc1cc(C#N)cc(Cl)c1OCCOc1cccc(Cl)c1 23336908 HGZBOJUEAZVEIV-UHFFFAOYSA-N 338.190 4.331 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(-c3ccc(Cl)cc3)o2)nc1 33731551 PQYKKWPZBZXELK-GRSHGNNSSA-N 342.742 4.349 30 40 EIEB COc1ccc2c(c1)CCc1sc(/N=C/c3ccccc3O)nc1-2 59459314 XXHNHDFHZAKELF-RGVLZGJSSA-N 336.416 4.374 30 40 EIEB Cc1ccc2[nH]c3c(=O)n(/N=C/C4=CC[C@H]5C[C@H]4C5(C)C)cnc3c2c1 101028099 QXUHLDTWQDGQDK-LQNWGPLVSA-N 346.434 4.013 30 40 EIEB O=C1Nc2ccc(Cl)cc2/C1=N/Nc1cccc(C(F)(F)F)c1 223741261 UDROGEMVXNSDFD-UHFFFAOYSA-N 339.704 4.127 30 40 EIEB O=C1Nc2c(F)cc(F)cc2/C1=N/Nc1cccc(Cl)c1Cl 223752142 SCSUHMSUIIYZFT-UHFFFAOYSA-N 342.132 4.040 30 40 EIEB C#C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@]2(C)O)C1 2049238300 DJTOPBVAPKKSCO-YZWRWILZSA-N 330.512 4.144 30 40 EIEB O=C1N/C(=N/c2ccccc2)S[C@H]1Cc1cccc2ccccc12 2473643 PZSWLMJYIYWZRQ-SFHVURJKSA-N 332.428 4.302 30 40 EIEB Cc1ccc(Cn2c(SCCCC#N)nc3ccccc3c2=O)cc1 4514985 VMIPAVXQDYSKHV-UHFFFAOYSA-N 349.459 4.149 30 40 EIEB C=C(C)CSc1nc2sc3c(c2c2ncnn12)C[C@@H](C)CC3 5573397 SLJBWEPABHEMAR-JTQLQIEISA-N 330.482 4.132 30 40 EIEB CSc1ccc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cc1 7350131 TYOZMGNWYKIEHQ-FMIVXFBMSA-N 337.444 4.431 30 40 EIEB Cc1nc(-c2ccc(F)cc2)sc1C(=O)/C=C/c1csnn1 66256042 WYGWYDHXNDDJGA-VOTSOKGWSA-N 331.397 4.005 30 40 EIEB N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1NCCOc1ccccc1 96346340 LBEOIXFUNZCBPM-ZWKOTPCHSA-N 345.402 4.308 30 40 EIEB CCCCCCCCCCCCOC(=O)CSc1nncn1C 97961208 QZHFQZNUOFOIBT-UHFFFAOYSA-N 341.521 4.371 30 40 EIEB CC[C@@H](NC(=S)Nc1ccc(CC#N)cc1)c1ccc(OC)cc1 225487289 URINNNQZCKCXQW-GOSISDBHSA-N 339.464 4.199 30 40 EIEB OC(=Nc1cc(-c2cc(Cl)cc(Cl)c2)[nH]n1)c1cccc(O)n1 330033044 VTUDGHPZUSPZIE-UHFFFAOYSA-N 349.177 4.120 30 40 EIEB CCCCCCCCCCNC(=O)C(=O)NC[C@@H](C)c1ccccc1 408707497 NPQZQPAIMOQTTI-GOSISDBHSA-N 346.515 4.163 30 40 EIEB N#Cc1ccc(NC(=O)CSc2nc3cc(Cl)ccc3o2)cc1 3301794 WATDNVVLLJLZSL-UHFFFAOYSA-N 343.795 4.084 30 40 EIEB Cc1ccc(-c2cc(C(=O)N(C)CCC#N)c3ccccc3n2)cc1 3358724 XPSRZJZHOOUUPB-UHFFFAOYSA-N 329.403 4.196 30 40 EIEB Cc1ccc2cc(C#N)c(SCC(=O)OCc3ccccc3)nc2c1 4849016 NZXHYFUCXCYWKN-UHFFFAOYSA-N 348.427 4.250 30 40 EIEB Cc1ccc(-c2nc(CC(=O)Nc3cccc(C#N)c3)cs2)cc1 7667544 YAKWOSBGNCGZTM-UHFFFAOYSA-N 333.416 4.171 30 40 EIEB COc1cc(/C=C/C(=O)c2cccc(Br)c2)ccc1O 7717874 AORPJMLNGIZTDU-FNORWQNLSA-N 333.181 4.059 30 40 EIEB CCOc1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1O 7718113 JGWYPUHLORWNLR-FPYGCLRLSA-N 347.754 4.249 30 40 EIEB CC(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O 9419969 IAQNXMPUUJJAHL-MFOYZWKCSA-N 326.323 4.003 30 40 EIEB C=CCc1ccc(O[C@@H](C)Cc2ccc(OC)c(OC)c2)c(OC)c1 49181109 HIENDSLJNWIKCF-HNNXBMFYSA-N 342.435 4.451 30 40 EIEB biogenic,in-vitro C[C@H](NC(=O)c1occc1COc1ccccc1)c1cccc(C#N)c1 72304551 ZPZWHSIKMXSEMX-HNNXBMFYSA-N 346.386 4.221 30 40 EIEB C=C(C)CSc1nc(N)c2c3c(sc2n1)CO[C@@H](CCC)C3 553965 QOLZBVOQBMFWPJ-JTQLQIEISA-N 335.498 4.183 30 40 EIEB N#Cc1ccccc1Cn1cc(C(=O)c2ccco2)c2ccccc21 560603 YJZSYNXIAKTQNZ-UHFFFAOYSA-N 326.355 4.385 30 40 EIEB N#C[C@]1(c2nc3ccccc3s2)Cc2ccccc2N2CCC[C@H]21 5660271 ZAVKEDXRHDPPNB-AZUAARDMSA-N 331.444 4.283 30 40 EIEB C=CCNC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C 25432311 NWSVVDYRPWOUDG-UHFFFAOYSA-N 326.343 4.053 30 40 EIEB Oc1ccc(Br)cc1/C=N/Cc1cc(F)cc(F)c1 44835650 FVWJENLXTVKXFU-QGMBQPNBSA-N 326.140 4.052 30 40 EIEB O=C(/C=C/c1csc(-c2ncccn2)n1)c1ccc(Cl)cc1 48325601 IYCXFLUBMMUUCU-VOTSOKGWSA-N 327.796 4.150 30 40 EIEB O=c1oc2ccc(/N=C\c3ccc4c(c3)OCO4)cc2c2ccccc12 103914538 CPCRYWADTZISLV-JJFYIABZSA-N 343.338 4.426 30 40 EIEB CCCCCCCC(CCCCCCC)C(=O)OC[C@H](O)CO 104391229 YQVVEVFLJWPEJT-GOSISDBHSA-N 330.509 4.220 30 40 EIEB CC(C)Oc1cccc(CNC(=S)Nc2ccc(CC#N)cc2)c1 225523351 KERQRELLWPZIST-UHFFFAOYSA-N 339.464 4.026 30 40 EIEB Cc1ccc2c(c1)C(=O)/C(=C/c1ccc(Cl)cc1)CCS2(=O)=O 1652812 YHQBQKDGJRRVNM-SDNWHVSQSA-N 346.835 4.092 30 40 EIEB Cc1cccc([N+](C)(C)CC(=O)O[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)c1 2292437 BSILEBYFERYZSV-BLIXFSHQSA-N 330.492 4.320 30 40 EIEB CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(C)cc2)NC(=O)N1 6046498 YYNWKRKHOLQTTK-KRWDZBQOSA-N 340.810 4.159 30 40 EIEB COc1cc(/C=N/N=C(/C)c2ccc(C)cc2C)cc(OC)c1OC 8642202 KRLKPVGXGNSUPE-MHHKKXDDSA-N 340.423 4.172 30 40 EIEB Clc1ccc([C@H]2ON=C3N/C(=N\c4ccccc4)S[C@@H]32)cc1 16451072 BAVFWFPOAVWXSF-ZIAGYGMSSA-N 329.812 4.118 30 40 EIEB N#Cc1ccc(-c2sc(N3CCOCC3)nc2-c2ccccc2)cc1 16492307 ZZTZAJLHUQIXDR-UHFFFAOYSA-N 347.443 4.185 30 40 EIEB O=C(CN1CCS/C1=N/Cc1ccccc1)c1ccc(Cl)cc1 100759736 JMFWYHUSOJHZJI-CZIZESTLSA-N 344.867 4.128 30 40 EIEB C=CCc1cc(CNc2ccc(OCC)cc2)cc(OC)c1OC 409110171 SWYRQAQOHMVPLF-UHFFFAOYSA-N 327.424 4.443 30 40 EIEB CCOC(=O)Nc1ccc(C(=O)/C=C\c2ccc(N(C)C)cc2)cc1 4522539 NEEISAMYGWPAKZ-AUWJEWJLSA-N 338.407 4.217 30 40 EIEB CC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccccc2C)NC(=O)N1 6046323 PTHMJOWYQPCCAE-QGZVFWFLSA-N 340.810 4.159 30 40 EIEB CCOc1ccc(/C=N/NC(=S)Nc2c(C)cccc2C)cc1 13482054 FLZMETYVJNPQMX-XDHOZWIPSA-N 327.453 4.023 30 40 EIEB C[C@H](N[C@H](C)c1ccc2ccccc2c1)C(=O)Nc1cccc(C#N)c1 28351976 JIGKXDUESWFGJY-CVEARBPZSA-N 343.430 4.389 30 40 EIEB Cc1ccc(C)c(/N=C2\S/C(=C/c3cccc(O)c3)C(=O)N2C)c1 33293556 CBVPWRGELDOKHC-KRICTJEJSA-N 338.432 4.243 30 40 EIEB CC(C)c1noc(-c2ccccc2C(=O)Nc2ccc(CC#N)cc2)n1 69392965 VPDOAXDFABWXHQ-UHFFFAOYSA-N 346.390 4.178 30 40 EIEB CCCO[C@](C)(C(=O)Nc1ccc(OCC(C)C)c(C#N)c1)C1CC1 225858403 QBDHECDUSXSNQU-FQEVSTJZSA-N 344.455 4.127 30 40 EIEB Cc1ccc(S(=O)(=O)[C@H]2CCC=CCCC=CCC/C2=N/O)cc1 1559627162 LZPCWHPNKSUAAF-YTTFXOOKSA-N 347.480 4.434 30 40 EIEB Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c(C)c1 514065 NBDIBFSOHQZTQT-UHFFFAOYSA-N 340.448 4.133 30 40 EIEB O=[N+]([O-])c1ccc(CO/N=C/c2ccc(Cl)cc2Cl)cc1 3321225 DQTNDQSOEXRMDA-CAOOACKPSA-N 325.151 4.452 30 40 EIEB COc1ccc(Cl)c2sc(NC(=O)c3ccc(C#N)cc3)nc12 5256578 GIHGEIVKFWRAGB-UHFFFAOYSA-N 343.795 4.082 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C2\Cc3c2ccc2ccccc32)c([N+](=O)[O-])c1 13407483 VRLJRGYDGDSNPE-LVZFUZTISA-N 348.318 4.029 30 40 EIEB Cc1ccc2c(C/C(O)=N/c3nc(-c4ccccn4)n[nH]3)coc2c1C 47343209 CCVVAIYCDITRLY-UHFFFAOYSA-N 347.378 4.060 30 40 EIEB CCCCCCCNC(=O)COc1ccc(C)cc1Br 2134562 HMJYFZSUIGZZFI-UHFFFAOYSA-N 342.277 4.223 30 40 EIEB CCCC/N=C1\S/C(=C\c2ccc(O)cc2)C(=O)N1CCCC 5552186 RFMAOVAUXMIBNV-PIVKVMHHSA-N 332.469 4.265 30 40 EIEB CCc1nc(C#N)c(N2CCC(c3nc4ccccc4s3)CC2)o1 27562787 ASSFKFFADOXDEG-UHFFFAOYSA-N 338.436 4.102 30 40 EIEB Cc1nc(C)c([C@@H](C)OC(=O)CSCc2ccc(C#N)cc2)s1 58015602 QONKZSJXTSSFEA-GFCCVEGCSA-N 346.477 4.169 30 40 EIEB C[C@@H](CC#N)Sc1ccccc1NC(=O)NCc1cccs1 66956097 JWYPESWLEVXTHB-LBPRGKRZSA-N 331.466 4.464 30 40 EIEB CCCOc1ccc(NC(=O)[C@@](C)(CC(C)C)OCC)c(C#N)c1 225819420 XSOXBHYIWAWMDL-LJQANCHMSA-N 332.444 4.127 30 40 EIEB CCN(CC)c1c(N)cc(C#N)n1Cc1ccc(Cl)cc1Cl 225864236 RSAPAQKCBSDZFW-UHFFFAOYSA-N 337.254 4.143 30 40 EIEB CN(C)c1ccc(/C=C/C=N/c2ccc(N3CCOCC3)cc2)cc1 408931867 RGQRSJKNZKKPCP-WABGWXMBSA-N 335.451 4.005 30 40 EIEB CCOc1ccccc1/C=C1/SC(=Nc2ccc(C)cc2)NC1=O 408965381 LACRXXUIXZJFLQ-SFQUDFHCSA-N 338.432 4.285 30 40 EIEB COc1ccc2ccccc2c1/C=N/c1ccc(N2CCOCC2)cc1 2744660 BTAWTVFWLMFLHR-XQNSMLJCSA-N 346.430 4.436 30 40 EIEB C=CCN1C(=O)/C(=C\C=C2/Sc3ccccc3N2C)SC1=S 4579142 QXPJRQXNDYIIPF-MGDWIPCISA-N 346.502 4.000 30 40 EIEB COc1cccc(/C(C)=N/NC(=S)Nc2ccc(C)cc2C)c1 4871770 XFBRNMUZHFFPTH-XSFVSMFZSA-N 327.453 4.023 30 40 EIEB CCOc1ncccc1C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1 6613151 DZVDVJQZTWCPCB-UHFFFAOYSA-N 344.370 4.238 30 40 EIEB CCCCOc1ccc(C(=O)Nc2cccc(C#N)c2)cc1OCC 6880868 DEORICFGFFKDEK-UHFFFAOYSA-N 338.407 4.388 30 40 EIEB O=C(Cc1ccc(Cl)cc1)Nc1cccc(C#Cc2ccccn2)c1 12528370 VFQVMYUCQHFFES-UHFFFAOYSA-N 346.817 4.316 30 40 EIEB COc1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(C)=O)cc1 13110420 VEXNWYFEDRWUDX-UDWIEESQSA-N 336.347 4.026 30 40 EIEB S=C(N/N=C\C=C\c1ccccc1)NC12CC3CC(CC(C3)C1)C2 16919414 ZNKDQFFAMQEZSJ-KACMKLLYSA-N 339.508 4.119 30 40 EIEB CCOC(=O)c1ccc(Nc2c(C#N)cnc3ccc(F)cc23)cc1 17306597 ZGMJGGAJFUXNNY-UHFFFAOYSA-N 335.338 4.166 30 40 EIEB C=CCn1cnc2c(oc3nc(C4CCCCC4)c4c(c32)CCC4)c1=O 32102051 BQYINAKJXKOCCR-UHFFFAOYSA-N 349.434 4.260 30 40 EIEB C=CCn1c(SCc2noc(CC(C)C)n2)nc2ccccc21 32908184 HUIUKQGWMPZLKN-UHFFFAOYSA-N 328.441 4.096 30 40 EIEB Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)CCC(F)(F)F 79533471 UCEVEVKILZFVKS-UHFFFAOYSA-N 349.312 4.335 30 40 EIEB CC(=O)Nc1cc(Cl)c(/N=C/c2ccc(O)cc2O)cc1Cl 101476136 NBIAVKTYKGNWND-CNHKJKLMSA-N 339.178 4.114 30 40 EIEB CCCCCCCCCCOC(=O)CCN[C@@H](CC(C)C)C(=O)O 103007070 YZNLNKIJBPDHNN-KRWDZBQOSA-N 343.508 4.149 30 40 EIEB N#Cc1ccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1 1514825 QELNTUPSHNYPHV-UHFFFAOYSA-N 341.342 4.212 30 40 EIEB COc1ccc(/C=C/C(=N/Nc2ccccc2)[C@@H](C)CN(C)C)cc1 8652517 VDUAKXSYRLTBIT-SMNYSZNBSA-N 337.467 4.374 30 40 EIEB C/C(=N/N=C1\NC(=O)[C@@H](c2ccccc2)S1)c1ccc(Cl)cc1 9189498 RMLGVSBXYSFXBT-UWOKGBPVSA-N 343.839 4.024 30 40 EIEB C=CCc1cc(C(=O)Nc2cc(Cl)ccc2OC)ccc1OC 14400095 FBHBVLDEKRRLSN-UHFFFAOYSA-N 331.799 4.338 30 40 EIEB N#Cc1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1 44843435 REUFCUJZQAWDAE-MDZDMXLPSA-N 327.181 4.129 30 40 EIEB N#CCCCOc1cccnc1NC(=O)Cc1cccc2ccccc12 69457829 XEDPECJLQBFGQQ-UHFFFAOYSA-N 345.402 4.099 30 40 EIEB O=C(/C(=C/Nc1ccc(Cl)cc1)C(=O)C(F)(F)F)c1ccco1 100862336 VTORTCKHQARDSE-FLIBITNWSA-N 343.688 4.243 30 40 EIEB CCC[C@](C)(OCC)C(=O)Nc1ccc(OCC(C)C)cc1C#N 225822619 RFBKRRXNHVVGSJ-IBGZPJMESA-N 332.444 4.127 30 40 EIEB CO/N=C/c1c(C(F)(F)F)nn(C)c1Sc1ccc(Cl)cc1 3052447 TYESXVDRMQZDAU-CNHKJKLMSA-N 349.765 4.224 30 40 EIEB CCn1nc(C)c(/C=C/C(=O)c2ccc(Br)cc2)c1C 6556013 NKWNKPCOPZGNPH-MDZDMXLPSA-N 333.229 4.178 30 40 EIEB COc1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3Cl)S2)cc1 7275666 FRHLHMGAVWKJDH-GDNBJRDFSA-N 344.823 4.240 30 40 EIEB Clc1ccc2oc(C3=NN/C(=N\C4CCCC4)SC3)cc2c1 24512933 IOQXQFGUKCDDDU-UHFFFAOYSA-N 333.844 4.425 30 40 EIEB CN(C)c1ccc(C(=O)/C=C/c2csc(-c3ccccn3)n2)cc1 40139773 FXRMGZDVLBDWCX-DHZHZOJOSA-N 335.432 4.167 30 40 EIEB Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1ccoc1C 44917501 DQGPNEPCRYYJGZ-UHFFFAOYSA-N 333.347 4.208 30 40 EIEB Cc1ccc(Cc2nc(SCc3ccccc3)nc(N)c2C#N)cc1 223672558 UPWZODZCLTWNCZ-UHFFFAOYSA-N 346.459 4.122 30 40 EIEB C=CCOc1cccc(NC(=S)N[C@H](C)COc2ccccc2)c1 225784036 UIUJLFDCWCWXPZ-OAHLLOKOSA-N 342.464 4.005 30 40 EIEB C#CCOc1ccc(CNc2ccc(C)cc2)cc1Br 409109795 LQQVJNKPWPRKFA-UHFFFAOYSA-N 330.225 4.382 30 40 EIEB C#CCOc1c(Cl)cc(CNc2ccc(OCC)cc2)cc1OC 409115887 LMFNBFQVVYYTNP-UHFFFAOYSA-N 345.826 4.371 30 40 EIEB C=CCc1cc2c(cc1COC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C)OCO2 1711322 KCUFDBZLVGHNJY-LPHOPBHVSA-N 342.435 4.425 30 40 EIEB C[C@H](/C=N\Nc1nncn1/N=C/[C@@H](C)c1ccccc1)c1ccccc1 5531322 DAWQNEJZRBSNSB-YZVQEFFZSA-N 346.438 4.117 30 40 EIEB CCCCOc1ccc(C(=O)OCc2ccccc2C#N)cc1OC 7152735 ACJUWEUDCKIPRY-UHFFFAOYSA-N 339.391 4.103 30 40 EIEB Cc1cc(/C=N/Nc2nc3ccccc3n2C)c(C)n1-c1ccccc1 7343431 ALVWACQFFKLUJZ-HYARGMPZSA-N 343.434 4.427 30 40 EIEB Cc1cc(C(=O)COc2ccc(C#N)cc2Cl)c(C)n1C(C)C 7857149 YTOLORLVIDHBJR-UHFFFAOYSA-N 330.815 4.473 30 40 EIEB Cc1ccc(/C=N/c2sc(Cc3ccccc3)c(C)c2C(N)=O)o1 18285503 WLNSNZAFLJNLGK-SRZZPIQSSA-N 338.432 4.398 30 40 EIEB Cc1cccc(/C=N\Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1 31854385 WRHNBVUCHGJNSP-ZDLGFXPLSA-N 338.392 4.473 30 40 EIEB C=CCN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1 224971790 DAIWZNJARMNJQS-UHFFFAOYSA-N 333.478 4.098 30 40 EIEB COC1(C(=O)Nc2ccc(OCC(C)C)cc2C#N)CCC(C)CC1 225811189 XLKNJXWQWFDWCR-UHFFFAOYSA-N 344.455 4.127 30 40 EIEB Cc1ccc(/N=C\c2ccc(OCC(=O)NC(C)C)cc2)cc1Cl 408816831 ZGUNIYCIAMJJHJ-NHDPSOOVSA-N 344.842 4.302 30 40 EIEB C[C@H](OC(F)(F)[C@@H](F)C(F)(F)F)C(F)(F)[C@H](F)C(F)(F)F 606507433 TZMQCOROQZMJIS-HZLVTQRSSA-N 346.111 4.420 30 40 EIEB O=S(=O)(NC1CCCCC1)c1ccc(/N=C/c2cccs2)cc1 586789 JKUKCSFMJFWVTO-QGOAFFKASA-N 348.493 4.110 30 40 EIEB C=CCSc1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1 6052372 NJEZIRMMJPYZIK-UHFFFAOYSA-N 349.525 4.361 30 40 EIEB C=CCN1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)SC1=S 13476729 XIXKLPNZFDQOPS-DHZHZOJOSA-N 329.368 4.093 30 40 EIEB Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccccc1C#N 15311796 GLWPAQAZTJXUMQ-UHFFFAOYSA-N 328.799 4.318 30 40 EIEB CCCCc1ccc(/N=C2\NC(=O)[C@@H](Cc3ccccc3)S2)cc1 16974004 RFZPBJHOGAKHOC-GOSISDBHSA-N 338.476 4.491 30 40 EIEB Cc1oc(-c2cccs2)nc1CO/N=C(\N)c1ccc(Cl)cc1 23615376 OQUMAWOSPMVJNM-UHFFFAOYSA-N 347.827 4.202 30 40 EIEB N#Cc1cccc(OC(=O)c2ccccc2C(=O)c2ccccc2)c1 32902353 JHZABXYQEHQPTN-UHFFFAOYSA-N 327.339 4.008 30 40 EIEB C#CCC[C@H](CC)OC(=O)c1csc(Cc2ccccc2F)n1 84727824 PXAMGMHUIFZIFJ-AWEZNQCLSA-N 331.412 4.222 30 40 EIEB CC(C)c1csc([C@H](C#N)C(=O)/C=C/c2ccc(Cl)nc2)n1 89493856 UPLSLOVZOQRNLB-OGOUPESXSA-N 331.828 4.205 30 40 EIEB N#Cc1cc(N[C@H]2CCO[C@@]3(CCSC3)C2)ccc1C(F)(F)F 97379218 IDJXJQLNETULEQ-ZFWWWQNUSA-N 342.386 4.044 30 40 EIEB COc1ccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)cc1 5376419 OQYJUMFRASYLFY-GDNBJRDFSA-N 344.823 4.240 30 40 EIEB C=CCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1 6361783 KIGOGMLOQHIZAP-UHFFFAOYSA-N 335.447 4.346 30 40 EIEB CSc1nc(NCCc2ccccc2)c(C#N)c(-c2ccccc2)n1 8844197 ONSNYFBDZXEONF-UHFFFAOYSA-N 346.459 4.392 30 40 EIEB C=CCOc1ccc(NC(=O)[C@@H](CC)Oc2cccc(C)c2)cc1 14039213 JMZOGSLCUGNWPM-LJQANCHMSA-N 325.408 4.356 30 40 EIEB Cc1ccc([C@H]2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)[C@H]32)cc1 19209056 WUKDIDPVRVJYDY-FPOVZHCZSA-N 341.410 4.401 30 40 EIEB COc1ccc(-c2csc([C@H](C#N)C(=O)C[C@H]3C=CCC3)n2)cc1 58305122 NXNBRXXYEAJERZ-XJKSGUPXSA-N 338.432 4.351 30 40 EIEB CN1C(=O)/C(=C\c2c[nH]c3ccccc23)S/C1=N/c1ccccc1 100296927 KYIDOSWAMZZMBZ-WZOFUNJYSA-N 333.416 4.402 30 40 EIEB C=CCSc1nc2n(n1)[C@@H](c1ccccc1)C1=C(O)CCCC1=N2 101324194 WVCHGJUNCLWDAD-INIZCTEOSA-N 338.436 4.228 30 40 EIEB C=CCOc1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1 302765948 IKQOIZBGLBYSAE-UHFFFAOYSA-N 339.416 4.205 30 40 EIEB COC(=O)c1ccc(N/C=C/C(=O)c2cccc3ccccc23)cc1 409180249 XHPRRMPQWWCDHL-BUHFOSPRSA-N 331.371 4.435 30 40 EIEB Cc1cccc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)n1 547570 YWTOOJXJRRVMAK-CAOOACKPSA-N 339.251 4.017 30 40 EIEB Cc1ccccc1OCC(=O)Nc1sc2c(c1C#N)CCCCC2 2285060 GHXATRXLUWDVMR-UHFFFAOYSA-N 340.448 4.215 30 40 EIEB N#Cc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 4681582 BADWNLCPNUUYRM-DHDCSXOGSA-N 340.791 4.453 30 40 EIEB N#CCOc1ccc(C(=O)/C=C/c2ccc(OC(F)F)cc2)cc1 5155872 TZWJRVNAIUUKHC-XCVCLJGOSA-N 329.302 4.086 30 40 EIEB C=CCSc1ncc(Cl)c(C(=O)Nc2c(C)cccc2C)n1 6748031 PTKAESWIEOMSRJ-UHFFFAOYSA-N 333.844 4.277 30 40 EIEB CCc1ccc(-c2cc(-c3cccc([N+](=O)[O-])c3)[nH]c(=O)c2C#N)cc1 12413441 DXSUOHJSPHJRLK-UHFFFAOYSA-N 345.358 4.051 30 40 EIEB CCc1ccc([C@@H]2C(C(C)=O)=C(C)Nc3nc4ccccc4n32)cc1 13639965 ZNFVKABUZJRYDT-HXUWFJFHSA-N 331.419 4.477 30 40 EIEB N#Cc1ccc(OCCN2CCC[C@@H]2c2nc3ccccc3s2)cc1 15452210 XEMPRNSKTFZEDZ-GOSISDBHSA-N 349.459 4.384 30 40 EIEB C=CCN(Cn1nc(C)n(CC=C)c1=S)[C@H]1CCc2ccccc21 32916163 KODFTLTVDRAOSS-SFHVURJKSA-N 340.496 4.042 30 40 EIEB CC(C)Oc1ccc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc1 33648949 KEILCPJIPLPBCW-CQCSDLFSSA-N 344.461 4.348 30 40 EIEB COc1cccc(/C=C2\S/C(=N/c3ccc(C)c(C)c3)NC2=O)c1 59224016 LATYACUFVVXLQW-BOPFTXTBSA-N 338.432 4.204 30 40 EIEB CCn1c(N/N=C2/C[C@H](C)CC(C)(C)C2)nc2ccccc2c1=O 83834532 DFKMGSMESACCMI-UEMQISARSA-N 326.444 4.031 30 40 EIEB C[C@@H](NC(=O)N(CCC(F)(F)F)C1CCC1)c1ccc(C#N)cc1 84636400 ASPOYWBGTCKZOQ-GFCCVEGCSA-N 339.361 4.136 30 40 EIEB C=CCN1C(=O)/C(=N/Nc2cc(Cl)cc(Cl)c2)c2ccccc21 100322634 DSXOTDRHHMIFLX-LTGZKZEYSA-N 346.217 4.342 30 40 EIEB C[C@@H]1CCCN(c2c(N)cc(C#N)n2Cc2cccc3ccccc23)C1 225866309 RJZSWFWCQZSPLX-MRXNPFEDSA-N 344.462 4.380 30 40 EIEB C=CCn1c([C@@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 533195 QUDRLRMKBXQZIE-MRXNPFEDSA-N 331.419 4.051 30 40 EIEB Cc1c(C(=O)C(F)(F)F)c2ccccn2c1/C=C/C(=O)C(F)(F)F 3193903 KUKJTFHTRGTFRD-AATRIKPKSA-N 349.230 4.137 30 40 EIEB C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC=CC[C@@]43C)[C@@H]1CC/C2=N/NC(N)=S 4026813 RSUWOSICFQPDCA-FCGFKHEGSA-N 345.556 4.384 30 40 EIEB biogenic COc1ccc(/C(C)=N\Nc2nc3ccccc3s2)cc1OC 4190918 PCKDJTLOUXIDAT-ODLFYWEKSA-N 327.409 4.150 30 40 EIEB CSc1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 4517618 LUUSMBQEDLVXMS-UHFFFAOYSA-N 328.462 4.473 30 40 EIEB COc1cc(Cl)cc(/C=N/Nc2nc3ccccc3s2)c1O 4524109 PMNXKCKPFRNMIO-CAOOACKPSA-N 333.800 4.110 30 40 EIEB Cc1cc(C)cc(N/N=C(/CCCCC(=O)O)c2ccccn2)c1 5303365 ZIPVGKCYOHVHLE-PYCFMQQDSA-N 325.412 4.160 30 40 EIEB Cc1ccc(SCCOc2cccc(/C=N/c3nnc[nH]3)c2)cc1 6214712 DPZOPQYDZRIBCQ-XDHOZWIPSA-N 338.436 4.035 30 40 EIEB O=c1[nH]c2ccc(/N=C/c3ccc(OCc4ccccc4)cc3)cc2[nH]1 6228486 MHFAZJAIVVBYCY-LPYMAVHISA-N 343.386 4.186 30 40 EIEB COc1cccc(NC(=S)N/N=C/C(C)=C/c2ccccc2)c1 6406766 BCVQEQKOESMIPS-KMEIAKPSSA-N 325.437 4.071 30 40 EIEB Cc1ccc(/C=C/C(=O)Nc2cccc(C#Cc3ccccn3)c2)o1 23881565 MMUOIHFTXXHMOH-OUKQBFOZSA-N 328.371 4.035 30 40 EIEB COc1ccccc1[C@@H]1C[C@H]1C(=O)[C@@H](C#N)c1nc2ccccc2s1 69566038 OFGDDQKGRBRAEO-RRFJBIMHSA-N 348.427 4.285 30 40 EIEB C=CCN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)SC1=S 211403086 DFXGFYGLDVXPIK-SSZFMOIBSA-N 344.505 4.064 30 40 EIEB C=CCOC(=O)/C=C/c1ccc(OCc2ccc(F)cc2)c(OC)c1 216892127 PZTIAFTZYRZRFK-YRNVUSSQSA-N 342.366 4.156 30 40 EIEB CCCOC1(C(=O)Nc2ccc(OCC)cc2C#N)CCCCCC1 225852797 QCCQPSXNVSGUIN-UHFFFAOYSA-N 344.455 4.415 30 40 EIEB O=C1/C(=C/c2cccnc2)Oc2cc(OC(=O)C3CCCCC3)ccc21 533670 FWFTWLWSOUGFAD-ODLFYWEKSA-N 349.386 4.184 30 40 EIEB CCN(CC)CC#C[C@]1(C)CC[C@H]2[C@@H](O1)c1ccccc1OC2(C)C 4028343 DOIWRONTGHFXHW-RCZSKKKRSA-N 341.495 4.429 30 40 EIEB biogenic OC(C#CCN1C2CCCC1CCC2)(c1ccccc1)c1ccccc1 4559240 RABYOTWHKRTPHJ-UHFFFAOYSA-N 345.486 4.333 30 40 EIEB Cc1ccc(C[C@H]2S/C(=N/c3ccc(C)c(C)c3)NC2=O)cc1C 11690447 BTFNVNYULVRBCO-GOSISDBHSA-N 338.476 4.382 30 40 EIEB Cc1c(C#N)c(N)nc2c3c(sc12)N=C(O)C[C@@H]3c1ccccc1 20029518 SVSTYSYPFVAERR-LLVKDONJSA-N 334.404 4.182 30 40 EIEB CC(=O)Nc1ccc(/C(C)=N/OCc2cc(-c3ccccc3)no2)cc1 29426087 BRPMHBVSNBKYOG-HYARGMPZSA-N 349.390 4.241 30 40 EIEB FC(F)(F)c1ccccc1/N=C(\S)N/N=C1/C[C@@H]2CC=C[C@@H]12 38391299 KEWKHWSOEKBVJT-UXNCEKNZSA-N 325.359 4.164 30 40 EIEB N#Cc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccsc3)n2)cc1 66544715 XGNBBVHRGQOVJM-AWEZNQCLSA-N 335.413 4.233 30 40 EIEB Cc1nc(-c2cccc(C(F)(F)F)c2)sc1C(=O)/C=C/N(C)C 96179465 FYSJNJXLJWGIQD-BQYQJAHWSA-N 340.370 4.395 30 40 EIEB CCCOC1(C(=O)Nc2ccc(OCC)cc2C#N)CCC(C)CC1 225856921 ROYNZADWCNZQSC-UHFFFAOYSA-N 344.455 4.271 30 40 EIEB COc1cc(Cl)cc(/C=N/c2ccccc2N2CCCC2)c1O 569733 HTHGGBMPZDUDOY-UDWIEESQSA-N 330.815 4.405 30 40 EIEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CCCO3)c2C#N)C1 1516939 TWPGHZAHELCUPH-DOMZBBRYSA-N 346.496 4.278 30 40 EIEB C[C@@H](C#N)CCCN(Cc1ccccc1)[C@@H]1C[C@@H](C)N(C)C[C@H]1C 4728598 XKAPFDIMCVLRIR-ANTGDGSKSA-N 327.516 4.157 30 40 EIEB N#C/C(=N\Nc1ccc(SC(F)F)cc1)c1nc2ccccc2[nH]1 5072100 BDPFXYRKIKMUPN-OEAKJJBVSA-N 343.362 4.217 30 40 EIEB N#Cc1ccc(C(=O)[C@H](C#N)c2nc(-c3ccc(F)cc3)cs2)cc1 6934046 UPVGIYBCAJPJMY-INIZCTEOSA-N 347.374 4.311 30 40 EIEB CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Nc1ccc(-c2ccccc2)cc1 7778433 XZJVJNVNJMYALZ-HRAATJIYSA-N 335.451 4.208 30 40 EIEB C=CCOc1ccc(NC(=O)[C@H](C)Oc2ccc(C)c(C)c2)cc1 8041407 IXBCBNVNUHXGNQ-INIZCTEOSA-N 325.408 4.274 30 40 EIEB FC(F)(F)c1ccc(/C=N/N=C(/S)NC2CCCCC2)cc1 13683454 TZERRRJJNTWEEH-VXLYETTFSA-N 329.391 4.247 30 40 EIEB CN1N=C(c2ccc3c(c2)CCC3)CS/C1=N\Cc1ccccc1 15406239 FRBBOCJKOUKDKK-MRCUWXFGSA-N 335.476 4.114 30 40 EIEB C=CCOc1ccc(C(=O)Nc2nonc2-c2ccc(C)c(C)c2)cc1 27662271 FTWYQZVOCOQUOW-UHFFFAOYSA-N 349.390 4.171 30 40 EIEB Cc1nc(-c2ccc([C@@H](C)NC(=O)C3(C#N)CCCC3)cc2)cs1 30229934 RKIGPYFSOLTCPZ-CYBMUJFWSA-N 339.464 4.380 30 40 EIEB N#Cc1cc([N+](=O)[O-])cnc1N[C@H](Cc1ccccc1)c1ccccc1 32806367 NHPYWBLMQJCZNP-LJQANCHMSA-N 344.374 4.257 30 40 EIEB N#Cc1ccsc1C(=O)Nc1ccc2[nH]c(-c3ccco3)nc2c1 52036282 PBMLMYFIOULLPF-UHFFFAOYSA-N 334.360 4.008 30 40 EIEB O=C(NCC#Cc1ccc(C(F)(F)F)cc1)c1ccccc1Cl 72311339 PSNNWDDGBLARHT-UHFFFAOYSA-N 337.728 4.140 30 40 EIEB C/C(=N/N(c1ccccc1)c1ccccc1)c1c(O)cc(C)oc1=O 104273665 CPMSDWKLQXVAJD-QNGOZBTKSA-N 334.375 4.216 30 40 EIEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/c2ccc(C(=O)O)cc2)o1 408961636 UHFNXLFDMHMXDE-SRZZPIQSSA-N 349.342 4.402 30 40 EIEB CCc1ccc2nc(SCC(=O)Nc3ccccc3)c(C#N)cc2c1 410921 STAADFIWRYVOFI-UHFFFAOYSA-N 347.443 4.400 30 40 EIEB CCn1c2ccccc2c2cc(/C=N/n3c(C)cc(C)cc3=O)ccc21 2132368 LSBGGFNZMLJLPE-OEAKJJBVSA-N 343.430 4.475 30 40 EIEB C/C(=N\OCc1nnc(-c2cccs2)o1)c1cc2ccccc2o1 6112170 ZCUCPJKEVVQXRK-RGVLZGJSSA-N 339.376 4.485 30 40 EIEB COc1c(Cl)cc(Cl)cc1/C=N\Nc1ccccc1[N+](=O)[O-] 13512599 IPHQHJKUSQPYHZ-IUXPMGMMSA-N 340.166 4.356 30 40 EIEB CC(C)(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccs1)C2=O 13625831 LKISWPZFGFATJC-GDNBJRDFSA-N 328.389 4.316 30 40 EIEB C/C(=C\C(=O)c1ccc(Br)cc1)Nc1ncccc1C 32100485 KUHPOOYWZUETIY-ZRDIBKRKSA-N 331.213 4.351 30 40 EIEB C=CCOc1ccc(NC(=S)NCCSc2ccccc2)cc1 225285329 WCAWRVYPDWSGGY-UHFFFAOYSA-N 344.505 4.330 30 40 EIEB C[C@@H](NCc1ccc(C#N)cc1)c1ccc(C(F)(F)F)nc1Cl 585086141 MBHUABYAVQDSMN-SNVBAGLBSA-N 339.748 4.476 30 40 EIEB Brc1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1 1510233 BKUSZQOJLJEYMA-CPNJWEJPSA-N 345.240 4.036 30 40 EIEB CCCCCCCNC(=O)C(=O)Nc1cccc(Cl)c1Cl 2339322 FUJBPRFBDKGDIJ-UHFFFAOYSA-N 331.243 4.019 30 40 EIEB Cc1nn2c(/C=C/c3ccccc3)c(C#N)nnc2c1-c1ccccc1 5678004 HVDPFWTUDHVMTC-OUKQBFOZSA-N 337.386 4.142 30 40 EIEB C[C@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)N1CCCCCC1 9990674 SMHDKYAPBDXCEF-KRWDZBQOSA-N 348.446 4.395 30 40 EIEB Cc1ccc(-c2nnc(SCc3ccc(C#N)cc3F)o2)cc1 11390636 DPHIITLMCREVCE-UHFFFAOYSA-N 325.368 4.348 30 40 EIEB CCc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccc2c(c1)OCO2 19521000 FBCNNWDZEGCDCT-UHFFFAOYSA-N 343.386 4.161 30 40 EIEB C[C@@H](CC#N)N(C)C(=O)Nc1cccc(OCc2ccc(F)cc2)c1 86282133 XUMSKVQBYLCIRD-AWEZNQCLSA-N 341.386 4.171 30 40 EIEB COc1cc(OC)c(/C=C/C(=O)c2ccccc2)cc1Br 408618197 CNGUTMPJCQUOJI-CMDGGOBGSA-N 347.208 4.362 30 40 EIEB COc1cc2c(cc1/C=N/c1ccc(Br)cc1C)OCO2 409097440 NTPOJIOATDXLSH-QGMBQPNBSA-N 348.196 4.245 30 40 EIEB CC(=O)[C@H](C)Sc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N 141938 CJVDCDURYMZPHL-VIFPVBQESA-N 340.326 4.302 30 40 EIEB N#CCn1c2ccc(Br)cc2c2nc3ccccc3nc21 205530 XMDQXUUDOWYSKL-UHFFFAOYSA-N 337.180 4.024 30 40 EIEB C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3cccnc3)c12 5336535 RAVDVSHLBGAPFM-ZHACJKMWSA-N 342.402 4.075 30 40 EIEB C=CCOc1ccc(NC(=O)[C@H](C)Oc2cc(C)ccc2C)cc1 8104577 UGKLJLAXRPQABL-INIZCTEOSA-N 325.408 4.274 30 40 EIEB CCc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(=O)[nH]2)cc1 8816525 MURWSJGKRFKHHV-UHFFFAOYSA-N 330.387 4.152 30 40 EIEB C=CCn1cnnc1S[C@@H](C)C(=O)Nc1ccc([C@@H](C)CC)cc1 25253138 OCEWYIHLCIYKNW-KBPBESRZSA-N 344.484 4.097 30 40 EIEB N#Cc1cccc(NCc2nc(-c3ccc(C(F)(F)F)cc3)no2)c1 32901339 PEHFOTYBRRVCHM-UHFFFAOYSA-N 344.296 4.239 30 40 EIEB CCCN1C(=O)/C(=C/c2ccco2)S/C1=N/c1ccc(OC)cc1 61971814 PJISWKBBHQWKMQ-MPOVVXLQSA-N 342.420 4.302 30 40 EIEB CCCOc1ccc(NC(=O)[C@]2(OCC)CCC[C@@H](C)C2)c(C#N)c1 225832909 IECJIZAUJFMQHC-QRWLVFNGSA-N 344.455 4.271 30 40 EIEB CC[C@H](C)Oc1ccccc1/C=N/NC(=S)Nc1ccccc1 408600367 BUBYWFLYUFVSDR-ITRAFESCSA-N 327.453 4.184 30 40 EIEB C#CCOc1c(CC=C)cc(CNc2ccc(OC)cc2)cc1OC 409117788 MZUKGZLINWQFQW-UHFFFAOYSA-N 337.419 4.056 30 40 EIEB Cc1ccc(-c2csc(NC(=O)COc3ccccc3C#N)n2)cc1 3222440 JYOMSCNEPTXNBC-UHFFFAOYSA-N 349.415 4.008 30 40 EIEB C[C@@H]1CCc2[nH]c3ccc(C(=O)Nc4cccc(C#N)c4)cc3c2C1 9856070 YLEXRKUBAQWCIF-CYBMUJFWSA-N 329.403 4.417 30 40 EIEB CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(Cl)cc1Cl 12403893 MSALRSHEIXPDNU-HKWRFOASSA-N 347.205 4.184 30 40 EIEB COc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=N/c1ccccc1 12406416 PKSQFYHRKDWFNZ-SRHUDTFWSA-N 334.419 4.448 30 40 EIEB C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C(=O)O)CC/C=C(\C)CC[C@@H]12 31165526 SORYERHBQFTRIK-LHZBGWKNSA-N 330.424 4.342 30 40 EIEB biogenic,in-vitro N#Cc1c(NC[C@@H]2CCCO2)nc(C2CCCCC2)c2c1CCC2 31807699 QGINNPQBNFKDIK-HNNXBMFYSA-N 325.456 4.081 30 40 EIEB COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccccc3)n2)cc1 58265879 GOSIENGUJCDLEK-INIZCTEOSA-N 334.400 4.309 30 40 EIEB C=CCO[C@H]1CC2(CCN(CC3CC3)CC2)c2cc(OC)ccc21 96241871 RSRUFZSSVUOXOC-FQEVSTJZSA-N 327.468 4.086 30 40 EIEB C[C@@H]1CCc2c(c(-c3ccccc3)n(Cc3ccco3)c(=O)c2C#N)C1 170622680 APOYSCONHPQZAE-OAHLLOKOSA-N 344.414 4.153 30 40 EIEB O=C1CCCC2=C1C1(C[C@@H]3c4ccccc4CCN23)SCCS1 519213 DWJVNFIPXHDTCZ-MRXNPFEDSA-N 343.517 4.173 30 40 EIEB biogenic C[C@@H]1CCc2sc(NC(=O)c3c(F)cccc3F)c(C#N)c2C1 1518409 PAMMMKKGLCUKDZ-SECBINFHSA-N 332.375 4.275 30 40 EIEB C=CCn1c(SCCCCC)nc2sc3c(c2c1=O)CCC3 2259050 YYNVHDSYRDJJSX-UHFFFAOYSA-N 334.510 4.415 30 40 EIEB O=c1c(/C=N/c2ccccc2)c(Nc2ccccc2)nc2ccccn12 4733084 KJIFTZNIUVMAEV-PXLXIMEGSA-N 340.386 4.189 30 40 EIEB CC[C@@H](C)NC(=O)CSc1nc2ccc(C(C)C)cc2cc1C#N 4848982 RRPKYUWOIVSYKN-CYBMUJFWSA-N 341.480 4.237 30 40 EIEB Cc1cc(/N=C/c2cc(Br)c3ccccc3c2O)no1 6189395 CZHRNRPTFHWFEH-CAOOACKPSA-N 331.169 4.355 30 40 EIEB N#Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1 10461637 UGMAEHQAHQMNCY-UHFFFAOYSA-N 341.370 4.063 30 40 EIEB CN1/C(=C\C(=O)c2cc(=O)[nH]c3ccccc23)C(C)(C)c2ccccc21 18038144 KSPZYVUYVLWCJS-MOSHPQCFSA-N 344.414 4.022 30 40 EIEB CC(C)(C)c1nc(C#N)c(NC[C@@H](c2ccco2)N2CCCCC2)o1 27992943 AFFGEMUZKLGNPV-HNNXBMFYSA-N 342.443 4.076 30 40 EIEB O=C(/C=C/c1nccn1CC(F)(F)F)c1cccc(C(F)(F)F)c1 71793595 DHALQNUCJNWVRO-SNAWJCMRSA-N 348.246 4.360 30 40 EIEB C=CCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103546834 SCLPYRSSWDKFEM-UHFFFAOYSA-N 340.132 4.293 30 40 EIEB C=CCOC(=O)c1ccc(-c2cc3ccccc3oc2=O)cc1Cl 216935362 HYDDBMDHIYLHLJ-UHFFFAOYSA-N 340.762 4.456 30 40 EIEB Cc1[nH]c2ccccc2c1/C=N\NC(F)(F)C(F)(F)C(F)(F)F 409032856 DRKOXMSOLWGPAG-MPUCSWFWSA-N 341.230 4.190 30 40 EIEB C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OCC)c1OC 409070646 DIQGRFRXLBNMMA-DEDYPNTBSA-N 340.379 4.481 30 40 EIEB COc1cc(/C=C/C(=O)c2cccc(OC(F)F)c2)cc(OC)c1 6510693 MDYFQTNPDQACSJ-VOTSOKGWSA-N 334.318 4.201 30 40 EIEB CN1/C(=C\C(=O)c2cc3ccccc3oc2=O)C(C)(C)c2ccccc21 12561235 KCWWCVSAMLSXBJ-MOSHPQCFSA-N 345.398 4.287 30 40 EIEB Cc1c(N[C@H]2CCCOc3ccc(F)cc32)cc(C#N)cc1[N+](=O)[O-] 64916423 JPDYLGXYOXUURA-HNNXBMFYSA-N 341.342 4.240 30 40 EIEB Cc1ccc(SCCNC(=S)Nc2ccc(CC#N)cc2)cc1 225286003 BVUTVJBQCHCQAF-UHFFFAOYSA-N 341.505 4.140 30 40 EIEB C=CCOc1ccc(NC(=S)N[C@H](C)c2ccc(F)cc2)cc1 225474207 OFHRHDXCIXUJQB-CYBMUJFWSA-N 330.428 4.438 30 40 EIEB CC[C@H](C)n1nc(OCc2cc(C(C)C)ccc2C)c(C#N)c1N 225833892 OSBWIIORHIXFHF-AWEZNQCLSA-N 326.444 4.319 30 40 EIEB CCOc1c(OC)cc(C#N)cc1C(=O)Nc1cc(Cl)ccc1C 408582686 OXJVFKRTIJJPNJ-UHFFFAOYSA-N 344.798 4.180 30 40 EIEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccccc2O)S1 408738703 MRRWMDPCDLGGII-DHDCSXOGSA-N 344.823 4.246 30 40 EIEB Cc1cccc(N=C2NC(=O)/C(=C/c3cc(C)n(C)c3C)S2)c1C 408785751 YUQIQCYKPALZED-YVLHZVERSA-N 339.464 4.150 30 40 EIEB CC1=NOC(=O)/C1=C/c1ccc(OCc2cccc(Cl)c2)cc1 408940253 NRNGTLWKKQKXAF-LICLKQGHSA-N 327.767 4.235 30 40 EIEB COC(=O)c1ccc(C)c(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1 409094079 CYIHMXNXKGEEIK-GIJQJNRQSA-N 332.743 4.094 30 40 EIEB Cc1cc(C)nc(S/C=C/C(=O)c2cccc(Br)c2)n1 133888 VKKNXGXXFFNEPS-VOTSOKGWSA-N 349.253 4.345 30 40 EIEB CC[C@@H](C)c1ccccc1NC(=O)COc1ccc(C#N)cc1OC 4494097 RISQJLQXOYWOSS-CQSZACIVSA-N 338.407 4.098 30 40 EIEB C[C@@H](/C=N\Nc1nncn1/N=C/[C@H](C)c1ccccc1)c1ccccc1 5515404 DAWQNEJZRBSNSB-YVRFCEFRSA-N 346.438 4.117 30 40 EIEB Cc1nc(-c2ccccc2)sc1C(=O)OCc1cccc(C#N)c1 5520523 CKDPCIXEHZHGIG-UHFFFAOYSA-N 334.400 4.347 30 40 EIEB Cc1cc(/C=N\Nc2ccc3ccccc3n2)c(O)c2ncccc12 8618970 CTQUIYYPHXCOPO-UUYOSTAYSA-N 328.375 4.243 30 40 EIEB COC(=O)c1occc1/C=C/C(=O)c1ccc2cc(OC)ccc2c1 13013255 ZEYKVEVEISSUBH-SOFGYWHQSA-N 336.343 4.124 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(N3CCCCCC3)o2)cc1 408908471 CTPOFZAWSAFVBA-AQTBWJFISA-N 328.372 4.014 30 40 EIEB C=CCn1cc(/C=N/c2ccc(N3CCOCC3)cc2)c2ccccc21 408932461 XFWJWSVFIACLRO-XQNSMLJCSA-N 345.446 4.415 30 40 EIEB CC1(C)CCC[C@@](C)(C#CCN2CCCC[C@@H]2c2cccnc2)O1 2111373 MGHSLDDBTFCNLI-CTNGQTDRSA-N 326.484 4.350 30 40 EIEB biogenic CCN(CC)c1ccc(/N=C/c2c(O)c3ccccc3oc2=O)cc1 5509565 PYSYVNWKMALHCU-FYJGNVAPSA-N 336.391 4.095 30 40 EIEB N#Cc1ccccc1COC(=O)Cc1csc(-c2ccsc2)n1 8001951 NJHIQNVZONPENP-UHFFFAOYSA-N 340.429 4.029 30 40 EIEB C#CCN1C(=O)S/C(=C\c2cn([C@H](C)CC)c3ccccc23)C1=O 13880807 IQMUFKSVNORRFO-GPLLRDDGSA-N 338.432 4.282 30 40 EIEB N#Cc1cccc(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c1 15554046 CRFQYBOLPZBOEI-UHFFFAOYSA-N 346.361 4.420 30 40 EIEB Cc1ccnc(S/C=C/C(=O)c2ccc(Br)cc2)n1 16363111 IYYPLRLOLIDLKH-VQHVLOKHSA-N 335.226 4.036 30 40 EIEB N#Cc1ccc(Nc2nc(Cl)c(Br)c(Cl)n2)cc1 40435085 IGZKXTGKGMPSTG-UHFFFAOYSA-N 343.999 4.161 30 40 EIEB in-vitro COc1ccc(CCCC(=O)[C@H](C#N)c2nc3ccccc3o2)cc1 69776096 YXWJZYVZDPWASA-INIZCTEOSA-N 334.375 4.036 30 40 EIEB Fc1ccc(-n2cccc2/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 409071455 RLFKVRDDDYVXEA-FOKLQQMPSA-N 348.303 4.476 30 40 EIEB Oc1ccc(/C=N/c2ccc(Br)c(Cl)c2)cc1O 46052 SGQFOMSSXAKSRW-FRKPEAEDSA-N 326.577 4.264 30 40 EIEB COc1cccc(CNc2cc(C)c(C#N)c3nc4ccccc4n23)c1 4625961 RNKJUUJSSXSLTI-UHFFFAOYSA-N 342.402 4.288 30 40 EIEB COc1ccccc1/C=C1\S/C(=N\c2cc(C)ccc2C)NC1=O 5376401 QOBNSJZCDJKZIW-BOPFTXTBSA-N 338.432 4.204 30 40 EIEB Cc1cccc[n+]1CC(=O)Nc1ccc(/N=N/c2ccccc2)cc1 7613267 QLOUXAGPXADHAV-UHFFFAOYSA-O 331.399 4.337 30 40 EIEB CC(C)Cn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O 8230090 WXADZXCXWDKPIQ-UHFFFAOYSA-N 349.459 4.216 30 40 EIEB N#Cc1ccccc1OCC(=O)Nc1ccccc1-c1cccs1 12884736 UJLRGKOPIOYVQU-UHFFFAOYSA-N 334.400 4.304 30 40 EIEB CC/N=c1\scc(-c2ccc(Cl)cc2)n1/N=C/c1ccc[nH]1 15913408 GNAAYHKLUPPGCB-PGEGIIPBSA-N 330.844 4.001 30 40 EIEB C[C@H]1CCCc2c(-c3ccc(N(C)C)cc3)c(C#N)c(N)c(C#N)c21 16609133 FMKDUVRVSVOQOZ-ZDUSSCGKSA-N 330.435 4.185 30 40 EIEB COc1cc(/C=C/C(=O)c2ccc(C#N)cc2)ccc1OC(F)F 23776607 YYVRHRYKTMYIAY-XBXARRHUSA-N 329.302 4.064 30 40 EIEB CCCC(=O)Nc1c(C)cc2[nH]/c(=N\N=C(\C)CC)sc2c1C 72228556 XXMSITFQSNJJPI-JAIQZWGSSA-N 332.473 4.271 30 40 EIEB N#CCSCCCN1CCc2ccccc2[C@@H]1Cc1ccccc1 95441625 RBXHNCUYPIPHNK-NRFANRHFSA-N 336.504 4.475 30 40 EIEB CCCCCCCCCCCC(=O)OCCOCC[N+](C)(C)C 100923833 HVHRQSHHSPQTLU-UHFFFAOYSA-N 330.533 4.173 30 40 EIEB CSc1ccc(C)c(C(=O)[C@H](C#N)C(=O)c2ccc(C)s2)c1 102763750 YLGVFRJQLKQFRB-AWEZNQCLSA-N 329.446 4.292 30 40 EIEB CCOc1cc(/C=N/OCc2ccccc2C#N)c(Cl)cc1OC 408597412 ZAEPJZWQWMSYCT-SRZZPIQSSA-N 344.798 4.170 30 40 EIEB C=CCN1C(=O)S/C(=C/c2cn(C(C)C)c3ccccc23)C1=O 409068848 JJRIZNIANHATIN-MHWRWJLKSA-N 326.421 4.445 30 40 EIEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc(C)n(-c2ccccn2)c1C 409254219 WFKYERSXYSLROX-CIAFOILYSA-N 334.379 4.456 30 40 EIEB CC1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCCC3)CC1 85705 MVWKLTIFJHEMNG-UHFFFAOYSA-N 344.462 4.474 30 40 EIEB Cc1ccc(N(CCC#N)C(=O)CSc2ccc(F)cc2)cc1 2625169 HPNFHBHQMIBZDC-UHFFFAOYSA-N 328.412 4.173 30 40 EIEB C[C@@H](C#N)Sc1nnc(Cc2cccs2)n1C1CCCCC1 3506390 UHJMEKWBYBGSDE-LBPRGKRZSA-N 332.498 4.440 30 40 EIEB Cc1sc(N/N=C/c2ccccc2[N+](=O)[O-])nc1-c1ccccc1 4363641 ZJBVFYROEBQRDZ-WOJGMQOQSA-N 338.392 4.473 30 40 EIEB O=C(/C=C/c1ccc(Cl)cc1)c1ccc(N2CCOCC2)cc1 5129615 LCUHOSRXQHYXCP-XCVCLJGOSA-N 327.811 4.073 30 40 EIEB Clc1nc2ccccn2c1/C=N/Nc1nc2ccccc2s1 5445441 GFNDDKIXIUVIGU-RQZCQDPDSA-N 327.800 4.043 30 40 EIEB Cc1c(C#N)c(NC(=O)c2ccccc2)n(Cc2ccccc2)c1C 5724512 BZLXQCCRJFNKNP-UHFFFAOYSA-N 329.403 4.277 30 40 EIEB O=C1C(=Cc2ccc(OCc3cscn3)cc2)C(=O)c2ccccc21 24972708 KCSKQDHLBAJAMC-UHFFFAOYSA-N 347.395 4.185 30 40 EIEB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)NCC#Cc1ccccc1 40071275 QLSHJGZOJVJEOX-UHFFFAOYSA-N 347.245 4.187 30 40 EIEB CCCC(=O)OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 1083809106 GOLCMDXVALRGAD-UHFFFAOYSA-N 334.178 4.393 30 40 EIEB O=C(O/N=C1/C(=O)c2ccccc2-c2ccccc21)c1ccccc1 294020 MWDDCFPLFBFZKI-ZBJSNUHESA-N 327.339 4.111 30 40 EIEB N#C[C@H](c1ccc(N2CCCC2)nn1)c1ccc(Cl)cc1Cl 1401099 RVTOCVNXLLKJQV-ZDUSSCGKSA-N 333.222 4.039 30 40 EIEB C#C[C@]1(O)CC[C@H]2[C@H]3CCC4=Cc5oncc5C[C@]4(C)[C@@H]3CC[C@@]21C 3881955 POZRVZJJTULAOH-YWJLGXAASA-N 337.463 4.221 30 40 EIEB in-man O=C1COc2ccc(C(=O)/C=C/c3ccc4ccccc4c3)cc2N1 5335838 XHMZUAZMBRYRNM-RMKNXTFCSA-N 329.355 4.067 30 40 EIEB CC/C(C(=O)c1ccccc1)=C1\Nc2ccc(Cl)cc2NC1=O 8651679 VJKPXGDWIVHGGS-DTQAZKPQSA-N 326.783 4.251 30 40 EIEB Cc1ccccc1/N=C(/NC(=S)N1CCCCC1)c1ccccc1 12484990 RRBLPJXZIVCJAL-UHFFFAOYSA-N 337.492 4.434 30 40 EIEB Cc1n[nH]c(C)c1[C@H]1CCCCCN1C(=O)Nc1ccc(C#N)cc1 92868511 JZSREUPQQSNTIZ-QGZVFWFLSA-N 337.427 4.047 30 40 EIEB COc1ccc(C(=O)/C(C#N)=N/Nc2c(Cl)cccc2Cl)cc1 103743928 HKUXVNOSUCDVFS-XSFVSMFZSA-N 348.189 4.176 30 40 EIEB CNc1nc(N/N=C\c2c3ccccc3cc3ccccc23)ncc1F 4508906 WIKPLKFMUBVGAB-MYKKPKGFSA-N 345.381 4.410 30 40 EIEB O=C(O)c1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1 6224752 ZATZEMDOTSEDOA-RMKNXTFCSA-N 331.165 4.043 30 40 EIEB N#Cc1cccc([C@@H]2Nc3ccccc3C(=O)N2c2cccc(F)c2)c1 12752852 RIXSSLWOGZZGKW-HXUWFJFHSA-N 343.361 4.468 30 40 EIEB CCCCCCCCCNC(=O)C(=O)Nc1ccc(F)c(Cl)c1 408707208 LEJPUHKNAWWDNY-UHFFFAOYSA-N 342.842 4.284 30 40 EIEB N#CC1(c2ccccc2)CCN(c2ncc(Cl)cc2Cl)CC1 1888913860 ZNLMEQSUTGXCEV-UHFFFAOYSA-N 332.234 4.450 30 40 EIEB Cc1ccc(CNc2oc(COc3cccc(C)c3)nc2C#N)cc1 108090 GTLNMLRXKKERPU-UHFFFAOYSA-N 333.391 4.354 30 40 EIEB CCOc1ccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)cc1 3236454 FGDFGJJBTZHPIP-UHFFFAOYSA-N 332.403 4.334 30 40 EIEB COc1ccc(N/N=C(\C#N)c2nc(-c3ccccc3)cs2)cc1 4292751 NERZQMDSMAVSKO-CJLVFECKSA-N 334.404 4.158 30 40 EIEB CC(=O)/C(=C/c1ccccc1Br)C(=O)c1ccccc1 5601739 SIUHYPZTKSOVER-PTNGSMBKSA-N 329.193 4.304 30 40 EIEB CSc1nc(-c2ccccc2)c(C#N)c(N(C)Cc2ccccc2)n1 5607389 IRDQKMKARQTXHJ-UHFFFAOYSA-N 346.459 4.374 30 40 EIEB CCc1ccc(-c2csc(NC(=O)c3cccc(C#N)c3)n2)cc1 6790209 SRZFVXPHOYXPTA-UHFFFAOYSA-N 333.416 4.496 30 40 EIEB N#Cc1cc([N+](=O)[O-])ccc1NCCc1ccc(C(F)(F)F)cc1 8051098 MKSAAKRTJBRLJB-UHFFFAOYSA-N 335.285 4.140 30 40 EIEB C=C(Cl)COc1ccc(C(=O)/C=C/c2ccc(OC)c(O)c2)cc1 40156651 JPFYOHMQNFIDKV-YCRREMRBSA-N 344.794 4.428 30 40 EIEB O=C(/C(=C/Nc1ccccc1F)C(=O)C(F)(F)F)c1ccccc1 100862431 IURGAKUZOWGIRM-BENRWUELSA-N 337.272 4.136 30 40 EIEB C=CCOc1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1OCC 408605861 GZPVBDUGBFUSOI-UHFFFAOYSA-N 328.368 4.170 30 40 EIEB Cc1c(/N=C/c2ccc(N3CCCC3)c(F)c2)cccc1C(=O)O 409073330 MJCYYBSUCRDBKJ-CIAFOILYSA-N 326.371 4.183 30 40 EIEB Cc1cccc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1C 141580 YJZXNVUSERROGD-UHFFFAOYSA-N 340.448 4.133 30 40 EIEB Sc1nnc(-c2ccccc2)n1/N=C\c1ccc(Cl)c(Cl)c1 4679866 VMYHYNNUCUUBRZ-NVMNQCDNSA-N 349.246 4.423 30 40 EIEB C=CCn1c(SCc2cc(C)ccc2C)nnc1-c1ccncc1 5119794 JPYFLZADHAABOY-UHFFFAOYSA-N 336.464 4.435 30 40 EIEB Cc1cccc(OCc2nnc(SCc3ccc(C#N)cc3)o2)c1 5294437 CCNRFNDCIXAVEH-UHFFFAOYSA-N 337.404 4.121 30 40 EIEB CCOc1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2)cc1OC 7586607 OKMFMOFEQZYWRY-WUXMJOGZSA-N 325.408 4.056 30 40 EIEB C=CCN(CC=C)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl 13939956 NTKZIROWONFDGE-UHFFFAOYSA-N 340.659 4.010 30 40 EIEB COc1ccc(/N=C2/NC(=O)/C(=C\c3c[nH]c4ccccc34)S2)cc1 20227563 PTGSFYUNQRMMDL-LICLKQGHSA-N 349.415 4.068 30 40 EIEB C=CCN(C(=O)c1csc(C)n1)c1nc(-c2ccccc2)cs1 58217479 FBXSCDQLXGDZGS-UHFFFAOYSA-N 341.461 4.408 30 40 EIEB Cn1ccc2c(C(=O)[C@H](C#N)c3ccc(C(F)(F)F)cn3)cccc21 76020286 PIVRHWGLUZMBTJ-CQSZACIVSA-N 343.308 4.082 30 40 EIEB COc1cccc([C@H]2C(C(C)=O)=C(C)N=C3C2=C(O)c2ccccc23)c1 102929084 GFZFWRHJUDIASO-IBGZPJMESA-N 345.398 4.427 30 40 EIEB C=CCn1c([C@H]2CC(=O)N(c3cc(C)ccc3C)C2)nc2ccccc21 252145 ABPYFAMDHXTVCZ-KRWDZBQOSA-N 345.446 4.360 30 40 EIEB Cc1ccccc1OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 1959823 UJPFUJBDEICEFP-LBPRGKRZSA-N 340.448 4.071 30 40 EIEB Cc1ccc(C(=O)/C=C/N2CCN(c3cccc(Cl)c3)CC2)cc1 2573059 IXHQXJNSGYGRNI-MDZDMXLPSA-N 340.854 4.167 30 40 EIEB FC(F)(F)c1cccc(CN/C(=N\c2ccccc2)NC2CC2)c1 4091409 BUTNKEBKTRCTPB-UHFFFAOYSA-N 333.357 4.235 30 40 EIEB CCCCN1CN(CCc2ccccc2)CC2=C1CC(C)(C)CC2=O 19913595 UDUUMQFWFHGWMQ-UHFFFAOYSA-N 340.511 4.248 30 40 EIEB CCCn1c(C)c(C(=O)Nc2ccc(C#N)cc2)c2cc(OC)ccc21 40017292 DHPAXRUYOPFKSP-UHFFFAOYSA-N 347.418 4.492 30 40 EIEB Cc1noc(C)c1C/C(O)=N/c1nc(-c2cccc3ccccc23)n[nH]1 58225705 XVLZRDLVYPMWDL-UHFFFAOYSA-N 347.378 4.060 30 40 EIEB O=[N+]([O-])c1cc(/C=N/O)ccc1Oc1cccc(C(F)(F)F)c1 100468211 RXWMVBYXOVJFBW-QGMBQPNBSA-N 326.230 4.214 30 40 EIEB CCOc1cc(C#N)ccc1OCC(=O)Nc1cccc2ccccc12 2767441 IEKSYJCROFHPBS-UHFFFAOYSA-N 346.386 4.128 30 40 EIEB CCc1cccc(CC)c1-n1c(SCC#N)nnc1-c1cccnc1 3334659 ROQWEESNOBMJFU-UHFFFAOYSA-N 349.463 4.070 30 40 EIEB COc1cccc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)c1 13548778 ORLUEHTYNJWNDJ-XNTDXEJSSA-N 344.823 4.240 30 40 EIEB CCCCOc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1 17041006 XQPUFCCVILNDLO-XMHGGMMESA-N 327.453 4.186 30 40 EIEB N#Cc1ccccc1-c1ccc(Cn2cnc3ccsc3c2=O)cc1 22417293 KOTPOIMBNONKBT-UHFFFAOYSA-N 343.411 4.045 30 40 EIEB CS[C@@H](C)C(=O)[C@@H](C#N)c1nc2cc(C(F)(F)F)ccc2s1 69702502 AKGAQUMYGIDFRE-IONNQARKSA-N 344.383 4.243 30 40 EIEB O=C1C=C(Nc2ccc(Br)cc2)C[C@@H](c2ccco2)C1 408751310 CVZIXYYXXFVDMP-LLVKDONJSA-N 332.197 4.485 30 40 EIEB Cc1cc(O)ccc1Nc1cc(C)c(C#N)c2nc3ccccc3n12 29054 DGXRGSDYALHKHR-UHFFFAOYSA-N 328.375 4.425 30 40 EIEB COc1cccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)c1 572646 BUHSTTPNLBFRQS-UHFFFAOYSA-N 326.421 4.150 30 40 EIEB N#Cc1ccc(-c2csc(NC(=O)CCOc3ccccc3)n2)cc1 4076614 TWMKBOUZHQKTIU-UHFFFAOYSA-N 349.415 4.089 30 40 EIEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCCC1=O 4720705 RWDIZJOORSGFGK-LHZXLZLDSA-N 342.479 4.247 30 40 EIEB COc1ccc(/N=C/c2nc(C#N)c(Nc3ccc(OC)cc3)o2)cc1 26842287 NJKOUOMGCLPVDE-CIAFOILYSA-N 348.362 4.058 30 40 EIEB Cc1cc(N/N=C(/CCc2ccccc2)c2ccccc2O)nc(C)n1 71798824 GJFGIDYUSMOCHG-CLCOLTQESA-N 346.434 4.248 30 40 EIEB N#C[C@H](NC(=O)C[C@@H](c1ccccc1)C(F)(F)F)c1ccsc1 71847773 UJZVXEFKLUFGCL-KBPBESRZSA-N 338.354 4.165 30 40 EIEB C[C@H](C#N)CSc1ccccc1NC(=O)CSCc1ccco1 96416308 LPGKUGZVQQDPMX-CYBMUJFWSA-N 346.477 4.403 30 40 EIEB CCc1ccc(CN/C=C\C(=O)c2ccc(Br)cc2)cc1 96445804 SOBZCOXJVNPSBE-QXMHVHEDSA-N 344.252 4.498 30 40 EIEB CN(CC(=O)/C=C1/N(C)c2ccccc2C1(C)C)Cc1cccs1 102240427 IXEGNKOGLRXMOB-XDHOZWIPSA-N 340.492 4.061 30 40 EIEB COc1cc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1Cl 575357886 ALISUXRDGQTVJL-UHFFFAOYSA-N 338.606 4.364 30 40 EIEB C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccc(C)cc1 2447587 XTYZJLFUZKLLQY-UHFFFAOYSA-N 349.459 4.415 30 40 EIEB C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC=CC[C@@]43C)[C@@H]1CC/C2=N/NC(N)=S 4026815 RSUWOSICFQPDCA-XFBIQLDOSA-N 345.556 4.384 30 40 EIEB biogenic Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3F)S2)cc1C 5589075 MUJWNYVWNKGRQJ-YBEGLDIGSA-N 326.396 4.334 30 40 EIEB CCOc1ccc(N/C(=N\C#N)SCc2ccc(F)cc2)cc1 13596941 MXECZAWIPHYRDY-UHFFFAOYSA-N 329.400 4.407 30 40 EIEB CC(C)c1c(O)c(O)c2c(c1O)C(=O)C(O)=C1C(C)(C)CCC[C@@]12C 24737307 XPYRMWZAUHBOPE-HXUWFJFHSA-N 346.423 4.403 30 40 EIEB biogenic CC(C)OC(=O)[C@H]1C(=O)C=C(c2ccccc2)C[C@@H]1c1ccccc1 66088087 YIJYLBFWMWNLNU-TZIWHRDSSA-N 334.415 4.394 30 40 EIEB C=CCOc1cccc(NC(=S)N[C@@H](C)COc2ccccc2)c1 225784011 UIUJLFDCWCWXPZ-HNNXBMFYSA-N 342.464 4.005 30 40 EIEB CCc1nc(SCC(=O)c2ccccc2)c(C#N)c2c1CCCC2 1471215 RTCURSGXXHLHNX-UHFFFAOYSA-N 336.460 4.369 30 40 EIEB COc1cc(C#N)ccc1O[C@@H](C)C(=O)c1c(C)[nH]c2ccccc12 8428069 FDYOYXCRYHVJDI-ZDUSSCGKSA-N 334.375 4.007 30 40 EIEB CCOc1ccc([C@@H]2C(C(C)=O)=C(C)Nc3nc4ccccc4n32)cc1 13639974 AOBVQUOXYCCMSZ-HXUWFJFHSA-N 347.418 4.313 30 40 EIEB COc1ccc(NC(=S)Nc2sc3c(c2C#N)CCCC3)cc1 408586173 MFZIPVDQUZVYOH-UHFFFAOYSA-N 343.477 4.316 30 40 EIEB Clc1cccc(N/N=C/c2c[nH]c3ccc(Br)cc23)n1 4181627 HOMANACTWCUMJO-QGMBQPNBSA-N 349.619 4.425 30 40 EIEB 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 4217673 INESPPDNHLGBPH-PWJGREASSA-N 342.479 4.149 30 40 EIEB in-vitro Cc1ccc(-c2nnc(SCC#N)nc2-c2ccc(C)cc2)cc1 4766865 PGVYRZOTUGACAB-UHFFFAOYSA-N 332.432 4.438 30 40 EIEB Cc1ccc(CSc2nc(O)c(C#N)c(-c3ccccc3)n2)cc1 6427544 IGLLWSDXUQFYMI-UHFFFAOYSA-N 333.416 4.322 30 40 EIEB CC(=O)c1cc2c(cc1N/C=C\C(=O)c1ccc(Cl)cc1)OCO2 6692819 OLKVNGLEBXXRIN-SREVYHEPSA-N 343.766 4.080 30 40 EIEB COc1ccc(C(=O)/C=C/c2c(C)nn(Cc3ccccc3)c2C)cc1 7742006 NCFJTYYQUZRGII-BUHFOSPRSA-N 346.430 4.453 30 40 EIEB Nc1nc(-c2ccccc2)cn1/N=C/c1ccccc1C(F)(F)F 8216394 NCKDTMNOFPDQRK-LSHDLFTRSA-N 330.313 4.033 30 40 EIEB COc1ccc(CN(C(=O)c2cccc(C#N)c2)[C@H](C)C2CC2)cc1 32753989 HMDYGIYGTKCNRL-OAHLLOKOSA-N 334.419 4.008 30 40 EIEB O=C(/C=C/c1csc(-c2ncccn2)n1)c1cccc(Cl)c1 48332392 DBFLWUVQQZZCIE-AATRIKPKSA-N 327.796 4.150 30 40 EIEB CC(C)c1csc([C@@H]2CCCN(C(=O)C3(C#N)CCCC3)C2)n1 72297221 SNIIIAJEOXGDGH-CQSZACIVSA-N 331.485 4.056 30 40 EIEB N#C[C@@H](OC(=O)c1cc2ccccc2n1Cc1ccccc1F)C1CC1 75092208 PONUTSWUAWNERT-HXUWFJFHSA-N 348.377 4.288 30 40 EIEB CC(=O)c1ccc(/N=C/c2cccn2-c2ccc(N(C)C)cc2)cc1 408850780 RBQJEENQGSJDRG-PXLXIMEGSA-N 331.419 4.497 30 40 EIEB Cc1cc(C)c(C#N)c(SCc2cc3c(cc2Cl)OCO3)n1 371107 XWIRVUIKWOCNBQ-UHFFFAOYSA-N 332.812 4.245 30 40 EIEB CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1F 4626429 NKJVEYAMPMBTSL-KSSFIOAISA-N 347.430 4.327 30 40 EIEB CN(C)/C=C1\C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 4722886 WUYVHGRKMIJRTA-ZSYRVZNUSA-N 345.527 4.015 30 40 EIEB O=C(Nc1cccc(C#Cc2ccccn2)c1)c1c(F)cccc1F 36392003 TYYKGNFVAKMJBY-UHFFFAOYSA-N 334.325 4.012 30 40 EIEB Cn1ncc(/N=C/c2ccccc2)c1C(=O)Nc1cccc(Cl)c1 100678281 WHYRSCJKZWYVCT-RGVLZGJSSA-N 338.798 4.076 30 40 EIEB O=C1/C(=C2\Nc3cccc(Cl)c3C2=O)Nc2cccc(Cl)c21 104347044 ARRVPHBRLHNLMH-BUHFOSPRSA-N 331.158 4.122 30 40 EIEB Cc1cc(C)nc(N/N=C\c2cc(C)n(-c3ccc(F)cc3)c2C)n1 408781617 CLZSYZBTXFNCLY-NHDPSOOVSA-N 337.402 4.086 30 40 EIEB N#Cc1ccccc1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575242941 NRKUXIXPUCBWGC-UHFFFAOYSA-N 349.152 4.209 30 40 EIEB Cc1cccc2cc(C#N)c(SCC(=O)OC3CCCCC3)nc12 421669 IGVHNPHRVJREHS-UHFFFAOYSA-N 340.448 4.383 30 40 EIEB FC(F)(F)c1ccc(N/N=C/c2cccc(Br)c2)nc1 5658788 HYPQPKFSTKXNML-FBCYGCLPSA-N 344.134 4.309 30 40 EIEB CCSC1=N/C(=C\c2ccc(Br)cc2)C(=O)S1 13547057 KNYHNDTVJQHMDU-YFHOEESVSA-N 328.256 4.173 30 40 EIEB COc1ccc(/C=C2/S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1 15013276 GRHHOCAIHZVVHB-GZTJUZNOSA-N 338.432 4.204 30 40 EIEB COc1cccc(/N=C2/C(=O)N3c4c(cccc42)C(C)=CC3(C)C)c1 16776758 GHPJQSWZZHGXTF-RELWKKBWSA-N 332.403 4.358 30 40 EIEB N#Cc1ccccc1CNc1ccc(Cl)cc1C(=O)N1CCCC1 55866752 KZJKNMRBEKOGTJ-UHFFFAOYSA-N 339.826 4.060 30 40 EIEB Cc1cc(N/N=C2/C(O)=Nc3ccc(F)cc32)ccc1Br 63845444 LXXIJRLWRVHHIO-UHFFFAOYSA-N 348.175 4.314 30 40 EIEB Cc1cccc(N(CC(F)(F)F)C(=O)c2ccc(C#N)c(C)n2)c1C 71911369 LMTSRYCNFXCLNW-UHFFFAOYSA-N 347.340 4.088 30 40 EIEB N#Cc1ccccc1NC(=O)CN(C1CCCCC1)C1CCCCC1 327296440 LQFULDMSHXQZCY-UHFFFAOYSA-N 339.483 4.464 30 40 EIEB CC(C)CN1C(=O)/C(=C\c2ccccc2OCC#N)c2ccccc21 409110810 YXLQFRNLICNDSI-AQTBWJFISA-N 332.403 4.132 30 40 EIEB CC(C)OC(=O)COc1ccc(/C=N\c2ccccc2Cl)cc1 409185178 SZSNLRRMLAPCNB-JAIQZWGSSA-N 331.799 4.421 30 40 EIEB COc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(Br)c1O 5128001 BPFGULKIZQRIBJ-VMPITWQZSA-N 347.208 4.368 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C/C2=C(Cl)CCCCC2)c([N+](=O)[O-])c1 5568353 UIUOQWONWJSXMN-CXUHLZMHSA-N 338.751 4.358 30 40 EIEB COc1cc(C#N)ccc1OCC(=O)c1ccc(-c2ccccc2)cc1 6466111 PQLUGQWHBMIMNC-UHFFFAOYSA-N 343.382 4.496 30 40 EIEB C=CCSc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 7709638 PUABRWXIPCMCPL-UHFFFAOYSA-N 339.869 4.419 30 40 EIEB CC(C)CSc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2 19707685 ZZDZDUSEFFUKSG-UHFFFAOYSA-N 345.512 4.153 30 40 EIEB COc1ccc(/C(C)=N/Nc2nc3ccccc3s2)c(OC)c1 20754535 ZIKKJSCRQJAWHG-YBFXNURJSA-N 327.409 4.150 30 40 EIEB C[C@H](Oc1cccc(Cl)c1Cl)C(=O)[C@H](C#N)c1ccccn1 49458304 MZOULNMRDHBRFX-WDEREUQCSA-N 335.190 4.032 30 40 EIEB N#Cc1ccc(-c2csc([C@H](C#N)C(=O)c3ccsc3)n2)cc1 66544716 XGNBBVHRGQOVJM-CQSZACIVSA-N 335.413 4.233 30 40 EIEB CCO[C@]1(C(=O)Nc2ccc(OC(C)C)cc2C#N)CCC[C@@H](C)C1 225833007 GSFHMZFJOCCPAV-FOIQADDNSA-N 344.455 4.269 30 40 EIEB C=CCSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1 409098276 PFOUTBVTJMVNTM-UHFFFAOYSA-N 325.412 4.275 30 40 EIEB C=CCn1c(=S)[nH]c2sc(C)c(-c3ccc(OC)cc3)c2c1=O 79649 OZPCVXSAFKVDKA-UHFFFAOYSA-N 344.461 4.291 30 40 EIEB Cc1nn(-c2ccccc2)c2nc(O)c(C#N)c(-c3cccs3)c12 154622 UQWOZNNYFJCPGK-UHFFFAOYSA-N 332.388 4.035 30 40 EIEB Cc1n[nH]c(C)c1Cc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1 4699504 PXEBYRPISMMXEM-UDWIEESQSA-N 334.379 4.276 30 40 EIEB C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(Br)s1 7983386 HJZVRMYBZZZQIF-AWEZNQCLSA-N 349.253 4.263 30 40 EIEB C/C(=N\Nc1ccc2ccccc2n1)c1ccc(-n2ccnc2)cc1 20986143 OSXZXPTVXKFBBG-HZHRSRAPSA-N 327.391 4.257 30 40 EIEB C=CCSc1ccccc1NC(=O)NCc1ccccc1OC 31023684 NHRXSOFEFNMRNW-UHFFFAOYSA-N 328.437 4.295 30 40 EIEB COc1ccc(-c2csc([C@@H](C#N)C(=O)[C@@H]3CC=CCC3)n2)cc1 58305087 VYQDGBQCUAQOJP-ZBFHGGJFSA-N 338.432 4.351 30 40 EIEB Cc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nc3ccccc3n21 222678 SESDWBOJAFDTMI-HXUWFJFHSA-N 329.403 4.367 30 40 EIEB CCC(=O)Nc1sc(C(=O)Nc2cccc(C)c2C)c(C)c1C#N 350688 PCJMHGRXEQQCOH-UHFFFAOYSA-N 341.436 4.146 30 40 EIEB N#Cc1cccc(NC(=O)CSc2ccc(Br)cc2)c1 2652218 PHOTUSDMJWASKL-UHFFFAOYSA-N 347.237 4.052 30 40 EIEB C=CCn1c([C@H]2CC(=O)N(c3cc(C)cc(C)c3)C2)nc2ccccc21 4033526 HGBZWKXDWCLHIN-KRWDZBQOSA-N 345.446 4.360 30 40 EIEB C=C(C)CN(CC)C(=O)c1ccc(NC(=O)c2cccs2)cc1 9691812 IIRIFOPFJFJZQE-UHFFFAOYSA-N 328.437 4.039 30 40 EIEB CN(C)C[C@@H]1CCCC/C1=N\OC(=O)c1ccc(Cl)c(Cl)c1 16953394 MBOYDJXJNINBDM-OGAOFSLMSA-N 343.254 4.258 30 40 EIEB O=C(Nc1cccc(C#Cc2cccs2)c1)c1ccc2[nH]cnc2c1 32907501 VJMBIOPNMKSOQK-UHFFFAOYSA-N 343.411 4.277 30 40 EIEB CN(C)CC#Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)s1 33376386 RULWAJQMXVWFOE-YRNVUSSQSA-N 329.852 4.211 30 40 EIEB Cc1cc(C)c2c(c1)c(C)cc1nnc(SC[C@H](C#N)CCC#N)n12 48310234 RUMFXUFNSASEDI-HNNXBMFYSA-N 349.463 4.343 30 40 EIEB N#CCOc1ccc(NC(=O)N[C@H](c2ccccc2)C(F)(F)F)cc1 69571027 MVAMASJTDGSCQY-OAHLLOKOSA-N 349.312 4.014 30 40 EIEB COc1ccc(C(=O)/C=C/c2ccc3ncccc3c2)cc1NC(C)=O 70040246 XQPFUHKESORNNG-RMKNXTFCSA-N 346.386 4.098 30 40 EIEB C=CCO[C@H]1CC2(CCN(C(=O)NC(C)C)CC2)c2ccc(C)cc21 96241850 SUSQNEDRDDNYTK-IBGZPJMESA-N 342.483 4.094 30 40 EIEB CCCC(=NOCC)C1=C(O)C[C@@H]([C@@H]2CCCSC2)CC1=O 299888352 GGWHBJGBERXSLL-CHWSQXEVSA-N 325.474 4.113 30 40 EIEB Clc1cccc(/N=C\c2ccc(N3CCOCC3)o2)c1Cl 409009322 DEWPATITSUCROQ-ZDLGFXPLSA-N 325.195 4.174 30 40 EIEB Cc1ccc(/N=C\c2cccn2-c2ccc(C(=O)O)cc2)cc1[N+](=O)[O-] 409252405 XRSMGKBQLWMELG-NDENLUEZSA-N 349.346 4.143 30 40 EIEB N#Cc1ccc(OCCCC(F)(F)C(F)(F)Br)cc1 1083811850 YWPYBJKXEHRKAA-UHFFFAOYSA-N 340.114 4.340 30 40 EIEB N#Cc1nc(COc2ccccc2Cl)oc1N1CCCCCC1 108555 CQPFLIXTDZIYGV-UHFFFAOYSA-N 331.803 4.159 30 40 EIEB CC(C)n1c(SCc2ccc(C#N)cc2)nc2ccccc2c1=O 3569307 SAPYOHVXWXWUIR-UHFFFAOYSA-N 335.432 4.141 30 40 EIEB O=C(/C=C/c1ccsc1)c1ccc(I)cc1 8155979 CUHGQUIBNDZWQV-LZCJLJQNSA-N 340.185 4.249 30 40 EIEB COc1ccc(O/C=C/C(=O)c2ccc(Br)cc2)cc1 16217203 NHFYEGREVCGLGQ-ZHACJKMWSA-N 333.181 4.233 30 40 EIEB C=CCn1c(C)c(/C=N/NCc2ccccc2OC)c2ccccc21 20762111 NKLBQWJRIYQUSY-HZHRSRAPSA-N 333.435 4.268 30 40 EIEB C#CCCOc1ccc(CNC2(c3nccs3)CCCC2)cc1 72286600 HPDLRWZCAODISH-UHFFFAOYSA-N 326.465 4.104 30 40 EIEB C[C@H](C#N)N(C(=O)c1cn(Cc2ccccc2)c2ccccc12)C1CC1 598126897 KHZOGZFXENROIU-MRXNPFEDSA-N 343.430 4.206 30 40 EIEB COc1ccc(/N=C2\C(=O)N3c4c2cccc4[C@H](C)CC3(C)C)cc1 488679 OMBTWUORMCVDFH-LKOLJXARSA-N 334.419 4.448 30 40 EIEB biogenic C(=N/N1CCCCCC1)\c1ccc(/C=N/N2CCCCCC2)cc1 1574985 ANQWTYGPWQLCOZ-KSTNYAOJSA-N 326.488 4.106 30 40 EIEB C=CCSc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3 2285285 MBZCESDGZHTWKD-UHFFFAOYSA-N 343.477 4.369 30 40 EIEB COc1ccc(Nc2oc(COc3ccc(C)cc3)nc2C#N)cc1 4074946 YXCCAWHMAUXKHP-UHFFFAOYSA-N 335.363 4.186 30 40 EIEB Cc1ccc(-n2cnnc2SCc2ccc(C#N)cc2)cc1Cl 6104294 GCSIFBNTDJLYIL-UHFFFAOYSA-N 340.839 4.393 30 40 EIEB CC(C)(C)[C@H]1CCC(=O)/C(=C/Nc2ccc(N3CCOCC3)cc2)C1 6349209 JSQXLQYAJUEEGB-IWLLYFRBSA-N 342.483 4.234 30 40 EIEB C=CCc1cccc(/C=N/c2cc(Br)ccc2O)c1O 13126836 AVBMFCOVWKTUBV-VCHYOVAHSA-N 332.197 4.339 30 40 EIEB C[C@@H](C#N)CN(C)c1nc(C2CC2)nc2sc3c(c12)CCCC3 58406808 NKQZSMBMNUZGHE-NSHDSACASA-N 326.469 4.043 30 40 EIEB O=C1/C(=C\c2csnn2)CCc2nc(-c3ccc(F)cc3)sc21 67952270 DQPZCWLWFUSIJZ-YFHOEESVSA-N 343.408 4.013 30 40 EIEB C=CCOc1ccc(CN[C@H](C)c2c(C)nn(C)c2C)cc1Cl 78553121 ZSZNUWLYTDRZQF-GFCCVEGCSA-N 333.863 4.106 30 40 EIEB CCOC(=O)c1sc(N/N=C/c2ccc(C(C)(C)C)cc2)nc1C 4070547 NOLUINXOXCSLEK-YBFXNURJSA-N 345.468 4.372 30 40 EIEB CCc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(OC)cc2)S1 5376411 LTWPTRMRDDMUJS-ATVHPVEESA-N 338.432 4.149 30 40 EIEB N#Cc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 6400979 JZKZTCFSSBLQJW-UHFFFAOYSA-N 328.371 4.390 30 40 EIEB COc1ccc([C@@H]2C[C@H]2/C(C)=N/OC(=O)c2ccc(F)cc2)cc1 12350607 JSTWPIVFSOQCCS-KQWOTGNYSA-N 327.355 4.171 30 40 EIEB N#CCN(C(=O)CSCc1ccc(Cl)cc1)c1ccccc1 21325779 YYQWXMYQGJNHHP-UHFFFAOYSA-N 330.840 4.130 30 40 EIEB C/C(=N\Nc1ccccc1Cl)[C@@H](c1ccccc1)N1CCOCC1 23508446 HVEAHMKGSKTAKJ-QTKYHAHDSA-N 343.858 4.201 30 40 EIEB C=CCCO[C@@H](C)C(=O)Nc1nc(-c2ccc(C)cc2C)cs1 57985326 FIRFRESGCAXIQP-AWEZNQCLSA-N 330.453 4.347 30 40 EIEB COc1ccc(Cl)cc1C(=O)Nc1ccc(C2(C#N)CC2)cc1 222953290 SWANHHXCJMLBAD-UHFFFAOYSA-N 326.783 4.156 30 40 EIEB N#Cc1nc(COc2ccccc2F)oc1NCc1ccc(F)cc1 108790 MGDAYNLSMTZVMD-UHFFFAOYSA-N 341.317 4.016 30 40 EIEB Cc1ccc(NC(=O)CSc2nc3ccc(C)cc3cc2C#N)cc1 410849 BGMINKKMRXZSKH-UHFFFAOYSA-N 347.443 4.454 30 40 EIEB N#Cc1nc(-c2ccco2)oc1N1CCC(Cc2ccccc2)CC1 533970 CNDNZWSATQRSBA-UHFFFAOYSA-N 333.391 4.265 30 40 EIEB N#CC1(NC(=O)COc2ccc3oc4ccccc4c3c2)CCCCC1 3452171 YKUMUGMEOQIQDH-UHFFFAOYSA-N 348.402 4.307 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Cl)cc(Cl)c2O)cc1 4017999 YVLXBPBNRXHJBN-FRKPEAEDSA-N 326.139 4.053 30 40 EIEB CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1F 4626428 NKJVEYAMPMBTSL-KDOFPFPSSA-N 347.430 4.327 30 40 EIEB COc1ccc([C@@H](N/C(C)=C2\C(=O)C[C@@H]3[C@H]2C3(C)C)C2CC2)cc1 5638429 KJGQFKVXAHSAKD-XSKLIYFESA-N 325.452 4.255 30 40 EIEB biogenic Cc1cccc(-c2nc(CC(=O)Nc3ccc(C#N)cc3)cs2)c1 14134666 FQMHDNWOTVXZHM-UHFFFAOYSA-N 333.416 4.171 30 40 EIEB CN(C)C[C@H]1CCCC/C1=N\OC(=O)c1ccc(Cl)c(Cl)c1 17194612 MBOYDJXJNINBDM-WGBIJJAVSA-N 343.254 4.258 30 40 EIEB COc1ccc2c(c1)CC/C(=C\c1cc(Cl)c(O)c(OC)c1)C2=O 96792358 JFWCXONMTQTIDL-NTUHNPAUSA-N 344.794 4.275 30 40 EIEB CCCCCCCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2 102819200 BYOYZVBNEOMUSD-UHFFFAOYSA-N 336.388 4.055 30 40 EIEB CCCCOc1ccc(NC(=O)[C@@]2(OC)CCC[C@H](C)C2)c(C#N)c1 225809323 LSEBWDDUBJFXRU-MGPUTAFESA-N 344.455 4.271 30 40 EIEB CCCOc1ccc(NC(=O)[C@]2(OCC)CCC[C@@H](C)C2)cc1C#N 225832353 BXUAINUSMHHLSJ-QRWLVFNGSA-N 344.455 4.271 30 40 EIEB C=CCN1C(=O)S/C(=C/c2ccc(N3CCCCC3)cc2F)C1=O 409106362 ROLABGAVPQUFOP-LFIBNONCSA-N 346.427 4.038 30 40 EIEB COc1ccc(Br)cc1/C=C1\Cc2ccccc2C1=O 247155 UHWAEMPLKXEYFL-UKTHLTGXSA-N 329.193 4.280 30 40 EIEB O=C(Oc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O)c1ccco1 490678 GZZYGYFWSOTOHA-WQRHYEAKSA-N 332.311 4.115 30 40 EIEB biogenic N#Cc1cccc(NC(=O)CSc2nc3cc(Cl)ccc3o2)c1 3269004 ATCRLPIAIRCLDH-UHFFFAOYSA-N 343.795 4.084 30 40 EIEB Cc1cc2c(cc1Br)NC(=O)/C2=N\c1ccc(Cl)cc1 4719308 IFIXUOKCQLSTEZ-UHFFFAOYSA-N 349.615 4.484 30 40 EIEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCO 4852996 IGPJQEZKLPMAJL-UHFFFAOYSA-N 332.428 4.372 30 40 EIEB C[C@H]1CCCC[C@H]1NC(=O)CO/N=C/c1ccc(C(C)(C)C)cc1 6048463 HRVJGJUJKHUWAX-FJYDINGNSA-N 330.472 4.030 30 40 EIEB COc1cccc(/C=C/c2nc(C#N)c(N(C)Cc3ccccc3)o2)c1 8374961 BEZUOMXORDYREU-VAWYXSNFSA-N 345.402 4.362 30 40 EIEB N#Cc1ccc(-c2ccccc2)nc1Sc1ncccc1[N+](=O)[O-] 13575913 YZMYFZODCSRYGS-UHFFFAOYSA-N 334.360 4.075 30 40 EIEB O=[N+]([O-])c1ccc(/N=C2\N=C(O)S\C2=C/c2ccc(O)cc2)cc1 32597724 VAURCYAPHRMMJS-ZROIWOOFSA-N 341.348 4.032 30 40 EIEB N#Cc1cccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)c1 44441487 IGYYBCAEWGPLIM-UHFFFAOYSA-N 338.370 4.354 30 40 EIEB CCc1nc(CC(=O)Nc2ccccc2SC[C@@H](C)C#N)cs1 65453602 OPFHDPZMZJKUGQ-LBPRGKRZSA-N 345.493 4.138 30 40 EIEB Cc1c([C@@H](C)NCc2cccc(C#N)c2)cnn1-c1ccc(F)cc1 67504661 OSEREPWVSAUUHW-CQSZACIVSA-N 334.398 4.042 30 40 EIEB N#Cc1c(-c2ccc3[nH]ccc3c2)cc(-c2cccc(O)c2)nc1N 67982826 YZBWXNWVTDQRLK-UHFFFAOYSA-N 326.359 4.056 30 40 EIEB CC(C)(C)C(=O)Oc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1 100073265 KDTHURYXXOLEGX-RGVLZGJSSA-N 325.364 4.117 30 40 EIEB CC1(C)CC(=O)C2=C(C1)O[C@@]1(NCc3ccccc3)CCC[C@H]2C1 100360502 WKUBPYDMKORRSH-KKSFZXQISA-N 325.452 4.336 30 40 EIEB Cc1c(/N=C/c2ccc(O)c(Br)c2)cccc1[N+](=O)[O-] 101055322 PDQKXFPWLJRQCN-LZYBPNLTSA-N 335.157 4.122 30 40 EIEB CCC/N=C\c1cc(Cc2ccc(O)c(/C=N\CCC)c2)ccc1O 104188203 UCQKDEGUCMGLEC-VMTNTFKOSA-N 338.451 4.346 30 40 EIEB C=CCN1C(=O)S/C(=C/c2ccc(O[C@@H](C)CC)c(OC)c2)C1=O 409075746 XMZPTYXMXDORMD-JASJWYONSA-N 347.436 4.095 30 40 EIEB C=C(C)CN(CC)C(=O)CSc1nc2cccc3cccc([nH]1)c32 5196883 PWVHDVHVVDOPFI-UHFFFAOYSA-N 339.464 4.233 30 40 EIEB CC1=CC[C@@H](/C=N/Nc2nnc3c(n2)[nH]c2ccc(C)cc23)[C@@H](C)C1 6556939 YUJSQARWAWWGRC-GTNFAZHKSA-N 334.427 4.205 30 40 EIEB COc1ccc(C(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)cc1 7742016 KEFMUAGJVLSSRV-BUHFOSPRSA-N 332.403 4.394 30 40 EIEB COc1ccc(/C=C2/CCC/C(=C(/O)C(F)(F)F)C2=O)cc1OC 13113751 FVDXDDFQXPUFJK-MZFDCTSESA-N 342.313 4.215 30 40 EIEB CCOC(=O)Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1 32915314 HMGSJRBPSDENFM-KPKJPENVSA-N 328.795 4.342 30 40 EIEB Cc1ccc(CNc2oc(-c3ccccc3[N+](=O)[O-])nc2C#N)cc1 35672447 QJSOKNWNIRBSSH-UHFFFAOYSA-N 334.335 4.042 30 40 EIEB F[C@H](C(F)(F)F)C(F)(F)COCC(F)(F)[C@H](F)C(F)(F)F 78067970 NZTJEUOBZCMJEU-IMJSIDKUSA-N 346.111 4.074 30 40 EIEB COc1ccc(N/C=C/C(=O)c2ccc(Oc3ncccn3)cc2)cc1 100364558 VXFGKNVXDPCMHO-SDNWHVSQSA-N 347.374 4.086 30 40 EIEB O=C1CC2(CCCCC2)CC(=O)C1=CNCCCOC1CCCCC1 101019163 ZGKLLPZLORUSFM-UHFFFAOYSA-N 347.499 4.082 30 40 EIEB CCCCCCCCN1COC[C@@H](COc2ccccc2C)OC1 104240571 FKTQSAYXTSTDBJ-IBGZPJMESA-N 335.488 4.367 30 40 EIEB C=CCOc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2)cc1 225474169 OFHRHDXCIXUJQB-ZDUSSCGKSA-N 330.428 4.438 30 40 EIEB CCCC[C@](C)(OCC)C(=O)Nc1ccc(OC(C)C)c(C#N)c1 225825320 NXCPBBSOBYXGQF-IBGZPJMESA-N 332.444 4.269 30 40 EIEB C[C@@H](Oc1ccccc1C#N)C(=O)Nc1cc(Cl)ccc1Cl 3445300 SGZWTOXVEYMMFG-SNVBAGLBSA-N 335.190 4.271 30 40 EIEB COc1ccc(Br)cc1/C=C1\COc2ccccc2C1=O 6559099 QZLSQVZMZFMPME-XYOKQWHBSA-N 345.192 4.116 30 40 EIEB COc1ccccc1/C=C\C=N/n1c(S)nnc1C1CCCCC1 8577724 LZIPXNVTYQCQDR-PGRWIBNWSA-N 342.468 4.170 30 40 EIEB Cc1nc(-c2ccsc2)sc1C(=O)Nc1ccc(CC#N)cc1 12774434 ULEPVOTYBCIFMO-UHFFFAOYSA-N 339.445 4.498 30 40 EIEB C=CCOc1cccc(NC(=O)[C@H](C)Oc2ccccc2Cl)c1 13709994 JVMDRFGLRVMEQE-ZDUSSCGKSA-N 331.799 4.311 30 40 EIEB Cc1noc2c1[C@@H](C(C)C)C1=C(C[C@@H](c3ccc(O)cc3)CC1=O)N2 20733014 AFHHHLFGAJOBGJ-CXAGYDPISA-N 338.407 4.255 30 40 EIEB C=CCN([C@H]1CCc2ccccc21)S(=O)(=O)/C=C\c1ccccc1 48557673 OKDMKYWYCABLQM-HZMYXVCSSA-N 339.460 4.163 30 40 EIEB N#CC1(C(=O)NCc2cccc(COCc3ccccc3)c2)CCCC1 58380820 WQUFVCFKJUYFAF-UHFFFAOYSA-N 348.446 4.104 30 40 EIEB CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](F)C[C@@H]4[C@H]3CC[C@@]12C 263603240 NHCFUXQTQUPQMT-CTGXHRHHSA-N 334.431 4.008 30 40 EIEB CC/N=C1/S/C(=C/c2ccc(O[C@H](C)CC)cc2)C(=O)N1CC 408931051 GNBDRXSRWIYXGF-IWLCUROLSA-N 332.469 4.176 30 40 EIEB CCOc1cc(C#N)ccc1OCC(=O)Nc1ccc2ccccc2c1 6541145 AWYFJLIILBWGHJ-UHFFFAOYSA-N 346.386 4.128 30 40 EIEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)SC1=Nc2ccccc2CS1 12781025 PPAFTIFTZXTVKH-PXAZEXFGSA-N 347.509 4.097 30 40 EIEB N#Cc1c(COC(=O)c2cc(Cl)cc(Cl)c2)cn2ccccc12 14852129 KNNWNCFJRLJUSY-UHFFFAOYSA-N 345.185 4.475 30 40 EIEB CCOc1cc([N+](=O)[O-])cc(/C=N/C23CC4CC(CC(C4)C2)C3)c1O 36075260 JJVQIKRMINYHJW-RGVLZGJSSA-N 344.411 4.087 30 40 EIEB C=CCSc1ccccc1NC(=O)[C@H]1COc2ccccc2C1 39998438 BTUXTZYSBNEUPT-OAHLLOKOSA-N 325.433 4.155 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C(/c2ccccc2)[C@H]2C3C[C@@H]4C2[C@@H]4C3)cc1 100943660 FVBFLXKXNFGGAS-MMSOMTGQSA-N 333.391 4.313 30 40 EIEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cc(C)n(C)c3C)S2)c1 408769364 RZWBSMPXQJXQGF-YVLHZVERSA-N 339.464 4.150 30 40 EIEB CCc1ccc(N/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 409058506 PDPXAOHIOIIHGO-ZHACJKMWSA-N 341.407 4.083 30 40 EIEB Cc1c(/N=C/c2cc(Br)ccc2O)cccc1[N+](=O)[O-] 45819 VRZLOCZDOZDWJY-LZYBPNLTSA-N 335.157 4.122 30 40 EIEB C=C(C)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 5617706 AHPBXGRTASVZHT-UHFFFAOYSA-N 335.856 4.420 30 40 EIEB Brc1ccccc1/C=N\Nc1nc2c(s1)CCCC2 31854627 GHRIOLZOVPPOEF-SXGWCWSVSA-N 336.258 4.230 30 40 EIEB Cc1ccc(-c2nn(-c3ccccc3)cc2CN(C)CC#N)cc1C 53810927 YVOJFBKCYFDOMC-UHFFFAOYSA-N 330.435 4.112 30 40 EIEB C#CCOC(=O)c1ccc(-c2ccc(Br)cc2Cl)o1 73638316 RSNWDGIWCZNNKP-UHFFFAOYSA-N 339.572 4.153 30 40 EIEB C=CCOc1ccc(NC(=O)CSCc2ccccc2F)cc1 222703397 XVKHNCRVFHKMIY-UHFFFAOYSA-N 331.412 4.262 30 40 EIEB CC(=O)c1cccc(/N=C/c2cccn2-c2ccc(N(C)C)cc2)c1 408955993 ZKEZUACRVKKBBI-PXLXIMEGSA-N 331.419 4.497 30 40 EIEB C[C@H]1CCc2c(sc(NC(=O)C(Cl)(Cl)Cl)c2C#N)C1 570349 DDDLSYNEMIXRMR-LURJTMIESA-N 337.659 4.053 30 40 EIEB N#C[C@H](Cc1ccccc1)Sc1nnc2sc3ccccc3n12 3269259 OGFGQZGOWVPMEW-ZDUSSCGKSA-N 336.445 4.171 30 40 EIEB C=CCOc1cc(Br)c(OCC=C)cc1Br 5480618 VQKXCFUGRFJIFI-UHFFFAOYSA-N 348.034 4.341 30 40 EIEB N#CC1(C#N)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1cccc(F)c1 5892496 FBHBGRMZWXDZHZ-WASYBLRVSA-N 348.421 4.358 30 40 EIEB N#Cc1ccsc1NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 6609095 NKGZLGSNKNHVSQ-UHFFFAOYSA-N 339.332 4.040 30 40 EIEB C=CCSc1ncc(Cl)c(C(=O)Nc2cc(C)ccc2C)n1 6748027 XEGOMOKMQSBIGV-UHFFFAOYSA-N 333.844 4.277 30 40 EIEB C=CCNc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1 9648244 MXHYTDWXPUDYPR-UHFFFAOYSA-N 342.406 4.157 30 40 EIEB COC(=O)/C(=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)C(C)=O 26964594 HPXNCGHNBVQREM-XYOKQWHBSA-N 339.174 4.399 30 40 EIEB COc1ccc(OC)c([C@@H]2CCCN2c2cccc(F)c2C#N)c1 58368689 LYJXBYRSNPZCTG-KRWDZBQOSA-N 326.371 4.056 30 40 EIEB N#CCCN(Cc1ccccn1)C(=O)Nc1cccc2ccccc12 75105196 LJWXAOZKEIOIGN-UHFFFAOYSA-N 330.391 4.183 30 40 EIEB C/C(=C\C(=O)/C=C(\C)NCCc1ccccc1)NCCc1ccccc1 100017088 ZWAWDLGWTDQFBA-XPWSMXQVSA-N 348.490 4.028 30 40 EIEB CCCCCCCC(CCCCCCC)C(=O)OC[C@@H](O)CO 104391231 YQVVEVFLJWPEJT-SFHVURJKSA-N 330.509 4.220 30 40 EIEB CC(C)(C)Oc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1Cl 225875551 LHTLVYAACJHAPJ-UHFFFAOYSA-N 338.238 4.474 30 40 EIEB C=C[C@H](C)N1C(=O)S/C(=C\c2ccc(N3CCCC3)cc2C)C1=O 408961342 RSEFXFCMQUQOTO-VMOJBDSFSA-N 342.464 4.206 30 40 EIEB CC(C)(C)OC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F 1565661192 CEUGYMIXGKOKBA-UHFFFAOYSA-N 332.187 4.109 30 40 EIEB N#Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1 1565672464 FSOHTSZKLMOFNI-UHFFFAOYSA-N 333.178 4.108 30 40 EIEB COc1ccc(C(=O)CSc2nc3c(C)cccc3cc2C#N)cc1 421676 YCAUBXLBCWJOMO-UHFFFAOYSA-N 348.427 4.399 30 40 EIEB COc1cc(/C=C/C(=O)c2ccccc2)cc(Br)c1O 6338067 KQFFBNPKNSPRSS-BQYQJAHWSA-N 333.181 4.059 30 40 EIEB C[C@@H](Oc1ccccc1)C(=O)N1CCCS/C1=N\c1ccccc1 7158918 IEXSCSWLECHMCO-MVZUJROASA-N 340.448 4.107 30 40 EIEB N#Cc1ccccc1CSc1nnc(C2CC2)n1Cc1ccccc1 7328942 LWEGROGBBQYWFG-UHFFFAOYSA-N 346.459 4.368 30 40 EIEB Cn1c(N/N=C/c2ccc(-c3ccc(F)cc3)o2)nc2ccccc21 7343366 MHYBUVDONHJJMH-CIAFOILYSA-N 334.354 4.418 30 40 EIEB C/C(=N\Nc1nc2ccccc2n1C)c1ccc2ccccc2c1O 42649677 WAZGVLKXXVVDLY-LPYMAVHISA-N 330.391 4.268 30 40 EIEB CSc1ccc(/C=C2/S/C(=N/c3ccccc3)NC2=O)cc1 59462529 LQNCMCXQPLILCY-RVDMUPIBSA-N 326.446 4.300 30 40 EIEB Cc1ccc(C(=O)[C@@H](C#N)C(=O)c2cc(C)n(C(C)C)c2C)s1 102763708 PHWJHONTVCHKJH-HNNXBMFYSA-N 328.437 4.261 30 40 EIEB CC1CCN(c2c(N)cc(C#N)n2Cc2cccc3ccccc23)CC1 225866895 RUZXYUFUUMGIDG-UHFFFAOYSA-N 344.462 4.380 30 40 EIEB CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3[C@H](C)CC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@]12C 263599356 IVCRCPJOLWECJU-AGDNNBLOSA-N 330.468 4.306 30 40 EIEB Cc1oc(/N=C/c2ccc([N+](=O)[O-])cc2Br)c(C#N)c1C 408592010 XBSYRCSIAOGCAR-REZTVBANSA-N 348.156 4.189 30 40 EIEB CCCOc1ccc(-c2c(-c3ccccc3)c[nH]c(=N)c2C#N)cc1 408978780 KBZSMLYJOJHNOJ-UHFFFAOYSA-N 329.403 4.489 30 40 EIEB C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CCCC)C1=O 409061618 YLQKFKPCWZOHHD-PTNGSMBKSA-N 349.839 4.188 30 40 EIEB CCCCCCCCCCN1C(=O)[C@@H](C(=O)O)C(=O)c2ccccc21 3022470 WWJUPWFGYFHABY-KRWDZBQOSA-N 345.439 4.057 30 40 EIEB N#Cc1ccccc1COC(=O)c1ncc(Cl)c(Cl)c1Cl 5222956 IJQDSMHNRIUXEO-UHFFFAOYSA-N 341.581 4.270 30 40 EIEB CNc1nnc(SCc2ccc(-c3ccccc3C#N)cc2)s1 22416755 APDLDOGDENUEBC-UHFFFAOYSA-N 338.461 4.411 30 40 EIEB CCOC(=O)COc1ccc(C(=O)/C=C\c2ccc(Cl)cc2)cc1 33378841 GSUYLOKWDMGKHI-XGICHPGQSA-N 344.794 4.178 30 40 EIEB C[C@H](/C(O)=N/Cc1ccc(Cl)cc1)N1CCC[C@H](C(F)(F)F)C1 36390062 YYGLKCAMHDVPCA-YPMHNXCESA-N 348.796 4.459 30 40 EIEB O=C(/C(=C/Nc1ccc(F)cc1)C(=O)C(F)(F)F)c1cccs1 100038587 SMJZNLXUOQEAPH-FLIBITNWSA-N 343.301 4.197 30 40 EIEB CSc1cc(-c2ccccc2)n(Cc2ccccc2)c(=O)c1C#N 1388918 DBAAQWAETSECIW-UHFFFAOYSA-N 332.428 4.157 30 40 EIEB CCc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1 5686778 IHNJLBDBVZDTEP-RQZCQDPDSA-N 349.184 4.376 30 40 EIEB N#CCCSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F 6830388 KPRNNNMSVIJSKW-UHFFFAOYSA-N 342.374 4.218 30 40 EIEB N#Cc1c(NC(=O)COc2ccc3ccccc3c2)sc2c1CCC2 12787685 TUDZIAAOEMFAMZ-UHFFFAOYSA-N 348.427 4.279 30 40 EIEB CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccs1 19923597 KWDXZUJEOXFFEH-XJKSGUPXSA-N 335.469 4.249 30 40 EIEB FC(F)(F)c1ccccc1/N=C(\S)N/N=C1/C[C@H]2CC=C[C@@H]12 38391298 KEWKHWSOEKBVJT-CJIRLDGVSA-N 325.359 4.164 30 40 EIEB N#CCCN(Cc1ccccn1)C(=O)c1cc(Cl)sc1Cl 69780160 VNGYOKBLVHROEZ-UHFFFAOYSA-N 340.235 4.006 30 40 EIEB CN(C(=O)c1cccc(Oc2nccs2)c1)c1cccc(C#N)c1 71914734 PHZYGEWXXAARQQ-UHFFFAOYSA-N 335.388 4.084 30 40 EIEB O=C1C2=C3C(=C/C1=N/Nc1cccc4ccccc14)CCCN3CCC2 103768973 POFIORAJKBTEAC-GFMRDNFCSA-N 343.430 4.261 30 40 EIEB COc1ccc(-n2cccc2/C=N/c2ccc([N+](=O)[O-])cc2C)cc1 408954615 UCSDSPAGIYMCGJ-DEDYPNTBSA-N 335.363 4.453 30 40 EIEB CN(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1)C2=O 5163702 IIYQFNILNLYQRG-SXGWCWSVSA-N 343.766 4.017 30 40 EIEB COc1ccccc1/C=C\C(=O)c1sc(-c2cccnc2)nc1C 5808945 AXCXJQBGGWRTMD-KTKRTIGZSA-N 336.416 4.418 30 40 EIEB CCOc1ccc2oc(C(=O)OCc3ccccc3C#N)c(C)c2c1 7780264 CWCCNAKESIVPHZ-UHFFFAOYSA-N 335.359 4.369 30 40 EIEB C=CCn1cnnc1SCC(=O)c1ccc(C2CCCCC2)cc1 8231559 YOHGUJWMLIAJDV-UHFFFAOYSA-N 341.480 4.487 30 40 EIEB COc1ccc(C(=O)/C=C/c2cc(Br)ccc2F)cc1 13135208 JWUJHLRWHATOAR-RUDMXATFSA-N 335.172 4.493 30 40 EIEB CN(Cc1cccc(C#N)c1)C(=O)c1cc(Cl)sc1Cl 25103390 KPFOAUPHJSWCTN-UHFFFAOYSA-N 325.220 4.199 30 40 EIEB C[C@]12CC[C@H]3[C@@H](CC(=O)[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2[C@]1(C)CO1 37117428 MXNIOJVTFHRXCI-LUVIURPXSA-N 344.495 4.182 30 40 EIEB COc1ccc(C(=O)[C@@H](C#N)c2ccccn2)cc1-c1ccccc1 51898257 QDJLTGQIEZSAEQ-SFHVURJKSA-N 328.371 4.247 30 40 EIEB N#C[C@H](C(=O)c1cccc2ncccc12)c1nc2ccccc2s1 330033313 YZCRMRUZCZOGKC-CQSZACIVSA-N 329.384 4.335 30 40 EIEB O=C(c1ccccc1OC(F)F)C(F)(F)C(F)(F)C(F)(F)F 575360425 HGDVWUAQHIKMNU-UHFFFAOYSA-N 340.141 4.304 30 40 EIEB COc1cccc(C(=O)CSc2nc3ccc(C)cc3cc2C#N)c1 410777 AUEVWSFBIMTDJL-UHFFFAOYSA-N 348.427 4.399 30 40 EIEB CC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(C)cc2)NC(=O)N1 6046496 YYNWKRKHOLQTTK-QGZVFWFLSA-N 340.810 4.159 30 40 EIEB COc1ccc(/C=C/C(=O)c2cc(C)sc2C)c(OC)c1OC 8322637 UAMXRCNDEIHLPN-SOFGYWHQSA-N 332.421 4.287 30 40 EIEB C=CCN1C(=O)/C(=C\c2ccccc2O)S/C1=N\c1ccccc1 12363582 GJGWKNTXTJISIM-YWKYIXQJSA-N 336.416 4.182 30 40 EIEB COC(=O)COc1ccc(/C=N\c2ccc(Cl)c(Cl)c2)cc1 17836626 GONLCUJUTXYQHD-OCKHKDLRSA-N 338.190 4.296 30 40 EIEB CSc1nc(NCC(C)C)c(C#N)c(-c2ccc(Cl)cc2)n1 19820498 VLHLWKPWAUPZBX-UHFFFAOYSA-N 332.860 4.458 30 40 EIEB CCOc1cccc([C@@H]2C(C(C)=O)=C(C)Nc3nc4ccccc4n32)c1 20797230 ROBGSIZTBZYZTN-HXUWFJFHSA-N 347.418 4.313 30 40 EIEB COc1ccc(/C=C/C(=O)Nc2ccccc2SCCC#N)cc1 95953502 WFLXUNVJLUGJEZ-FMIVXFBMSA-N 338.432 4.353 30 40 EIEB CCN1C(=O)/C(=C2/C=CC=CN2C)S/C1=N\c1ccc(Cl)cc1 100192001 FCCGUHZGLPKHPW-GMXJTBKTSA-N 345.855 4.150 30 40 EIEB C#CCOC(=O)/C=C/c1ccc(OCc2ccccc2C)c(Cl)c1 216888562 SHIHMZJRZGBKDM-PKNBQFBNSA-N 340.806 4.417 30 40 EIEB C=CCOc1ccc(NC(=O)COc2cc(C)cc(C)c2C)cc1 218966518 JACZMIXXIZDKOG-UHFFFAOYSA-N 325.408 4.194 30 40 EIEB CC[C@@H](C)Oc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)c(C#N)c1 225809404 MIUFAVZJJZQFCK-SXGZJXTBSA-N 344.455 4.269 30 40 EIEB COc1cc(C)c(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1C(C)C 408846598 QFTHETWNJGAYCG-ODLFYWEKSA-N 327.384 4.481 30 40 EIEB Cc1ccc(CSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)cc1 5238280 OYARKGAEKJBNFQ-UHFFFAOYSA-N 347.443 4.218 30 40 EIEB Cc1cccc(/C=C2\Oc3cc(OC(=O)c4ccco4)ccc3C2=O)c1 9184030 WYEPUNMRXZIQKU-ODLFYWEKSA-N 346.338 4.423 30 40 EIEB N#Cc1ccc(NC(=O)c2ncoc2-c2ccc(F)cc2)cc1Cl 13565388 NSYPQHACNIZVLN-UHFFFAOYSA-N 341.729 4.258 30 40 EIEB C#CCSc1nc(O)c2c(n1)-c1ccccc1CC21CCCCC1 18116221 NKYSCVCHOFSWQV-UHFFFAOYSA-N 336.460 4.333 30 40 EIEB biogenic Cc1ccc(-c2nc(C#N)c(NCC3(N(C)C)CCCCC3)o2)cc1 35673302 LIORMFOEDGXAMT-UHFFFAOYSA-N 338.455 4.198 30 40 EIEB CC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 40867275 FRQMUZJSZHZSGN-MPITXTFFSA-N 344.495 4.084 30 40 EIEB biogenic Cc1cc(C=O)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1 66352006 JVBGOWLILCYEFI-UHFFFAOYSA-N 343.390 4.265 30 40 EIEB N#CCCN(Cc1ccccn1)C(=O)Nc1cccc(C(F)(F)F)c1 96461476 PHXPDRXPKHZSCZ-UHFFFAOYSA-N 348.328 4.048 30 40 EIEB COc1ccc(C(=O)/C(=C/Nc2ccccc2)C(=O)C(F)(F)F)cc1 100862314 LYNDUBKNGOLDCJ-PTNGSMBKSA-N 349.308 4.005 30 40 EIEB N#C[C@]12CCCC[C@H]1C[C@H]1CCCC[C@@]1(C#N)N2Cc1cccnc1 102665669 CQUGUAYZDBOGML-UJOPUZHASA-N 334.467 4.192 30 40 EIEB C#C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3CC[C@]2(C)O)C1 253604718 DJTOPBVAPKKSCO-QDALDZMESA-N 330.512 4.144 30 40 EIEB COC(=O)c1cccc(/N=C/c2cccn2-c2ccc(O)cc2)c1C 409023765 OZUVQLCUOWZOOG-FYJGNVAPSA-N 334.375 4.029 30 40 EIEB CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(F)cc1 4626420 YZUGRMIYLDTCFB-RDTXWAMCSA-N 347.430 4.327 30 40 EIEB O=[N+]([O-])c1cccc(/C=N/Nc2ccnc3cc(Cl)ccc23)c1 4854965 KROXZKBRXMLBEI-VXLYETTFSA-N 326.743 4.242 30 40 EIEB C[C@H](Sc1ccc2ccccc2n1)C(=O)NC1(C#N)CCCCC1 5627279 KGEKYBMKPAOIAN-AWEZNQCLSA-N 339.464 4.058 30 40 EIEB C=CCOc1ccc(/C=N/NCc2ccc(Cl)cc2)cc1OCC 10119084 BGMYLAALPLLCCK-HYARGMPZSA-N 344.842 4.427 30 40 EIEB N#CCc1ccc(NC(=O)Cc2csc(-c3ccsc3)n2)cc1 12795091 WRBHQERLDPQDRZ-UHFFFAOYSA-N 339.445 4.119 30 40 EIEB Cc1nn2c(-c3ccc(OCC#N)cc3)ccnc2c1-c1ccccc1 22607314 ZZZJZCKUNGIKDJ-UHFFFAOYSA-N 340.386 4.274 30 40 EIEB Fc1ccc(/C=N\Nc2ncnc3sc4c(c23)CCCC4)cc1 33935954 FXFZYBDLUZHOOS-NKVSQWTQSA-N 326.400 4.155 30 40 EIEB C=CCN1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)SC1=S 1197764 MTKQSZBQFVLMLL-XFFZJAGNSA-N 330.261 4.381 30 40 EIEB COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 4321525 QTQMVTBFHUBMEZ-DJKKODMXSA-N 339.273 4.068 30 40 EIEB CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Nc1ccc(-c2ccccc2)cc1 7778432 XZJVJNVNJMYALZ-IERDGZPVSA-N 335.451 4.208 30 40 EIEB C#CCn1c(SCCOc2cc(C)ccc2C)nc2ccccc21 12062291 ZAOMMZSUIRMTFB-UHFFFAOYSA-N 336.460 4.457 30 40 EIEB COc1cc2c(cc1OC)[C@H](c1ccccc1)C1=C(CCCC1=O)N2 18197143 CTQSZDVIZCCTIF-FQEVSTJZSA-N 335.403 4.268 30 40 EIEB CN(C)CC#Cc1ccc(C(=O)/C=C\c2ccc(Cl)cc2)s1 33376385 RULWAJQMXVWFOE-XFFZJAGNSA-N 329.852 4.211 30 40 EIEB CC[C@@H](C)N(Cc1ccccc1)C(=O)Nc1ccc(OCC#N)cc1 69666658 PDBRNIOCWKOASE-MRXNPFEDSA-N 337.423 4.422 30 40 EIEB C=C(C)CNC(=S)NC[C@H]1CC2c3ccccc3C1c1ccccc12 70014301 GAFDAQNVUNXCGL-TVRCVXMWSA-N 348.515 4.324 30 40 EIEB CC(C)(C)n1cc(C#N)cc1NC(=O)c1ccccc1C(F)(F)F 77380275 WDRALWNUSTUDGN-UHFFFAOYSA-N 335.329 4.386 30 40 EIEB O=C(Nc1ccccc1)c1ccccc1/N=C/c1ccc([N+](=O)[O-])o1 100288951 FOVKFBUFQCHGSE-XDHOZWIPSA-N 335.319 4.191 30 40 EIEB C[C@]12CN(C(=O)c3cccc4ccccc34)[C@]3(C#N)C[C@@H]1CC[C@@]23C 101023542 PJPACOVDFWGWEC-KPQYALRZSA-N 330.431 4.384 30 40 EIEB CCCCOc1ccc(NC(=O)[C@@](C)(CCCC)OC)cc1C#N 225800325 RJQMDEBOFIQJAZ-LJQANCHMSA-N 332.444 4.271 30 40 EIEB CCOc1cc2c(cc1/C=N\c1cc(Cl)ccc1OC)OCO2 409105732 KHIXLWORZSONRU-OCKHKDLRSA-N 333.771 4.227 30 40 EIEB N#CCCCCCCC(=O)c1ccccc1I 2392837 MTELNBIDELQDJK-UHFFFAOYSA-N 341.192 4.338 30 40 EIEB C/C(=N\Nc1nc(-c2cccc(O)c2)cs1)c1cccc(O)c1 5242928 XFCFAVQQPKEFRX-YBFXNURJSA-N 325.393 4.057 30 40 EIEB C=C(C)COc1ccccc1/C=C1\N=C(c2ccccc2C)OC1=O 5748392 IFQAYDBZPHVRMX-PDGQHHTCSA-N 333.387 4.294 30 40 EIEB O=C1/C(=C/c2ccc(Cl)cc2)Oc2cc(OC(=O)C3CC3)ccc21 13776995 NOZHZAFBEPLJPP-MFOYZWKCSA-N 340.762 4.272 30 40 EIEB C=CCc1ccccc1OCc1ccc(C(=O)NCc2ccco2)o1 27983926 VZMBYSBCMBEWGV-UHFFFAOYSA-N 337.375 4.110 30 40 EIEB O=[N+]([O-])c1cccc(/C=N/N=C2c3ccccc3-c3ccccc32)c1O 36032838 CNEZTGQSLMTCBY-CIAFOILYSA-N 343.342 4.152 30 40 EIEB Cc1cc2cc(NC(=O)c3c(C)oc(-n4cccc4)c3C#N)ccc2[nH]1 43844490 OBPLWGPMUZNOEF-UHFFFAOYSA-N 344.374 4.292 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2ccsc2)C[C@H]1c1ccccc1C 69374916 ISCUIQDCCXSTCF-PKOBYXMFSA-N 340.444 4.376 30 40 EIEB CC(C)=N/N=c1\[nH]c2cc(C)c(NC(=O)CC(C)C)c(C)c2s1 72228551 FWDAMPMETILJQI-UHFFFAOYSA-N 332.473 4.127 30 40 EIEB CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/N=C(\S)NCCc1ccccc1 101741135 IIRMCTVTKUCPIJ-QDAPYELHSA-N 327.497 4.083 30 40 EIEB Cc1c/c(=N\c2ccc(Cl)cc2)n2c([nH]c3ccccc32)c1C#N 102491786 VUONIYZHTKMGMY-RELWKKBWSA-N 332.794 4.487 30 40 EIEB N#Cc1ccc(/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1 105802360 JKBGMYBXAOFVKC-FLFQWRMESA-N 337.382 4.226 30 40 EIEB C#CCOc1ccc2ccccc2c1CNc1cccc(C(=O)O)c1 408609264 MRPUTUKVGLYMHG-UHFFFAOYSA-N 331.371 4.162 30 40 EIEB CCCCC/C=C\[C@H]1O[C@@H]1[C@H](O)CCCCCCCC(=O)OC 2061000870 SUVKYIFKHJKQCV-YSAMCJIBSA-N 326.477 4.155 30 40 EIEB CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Oc1ccc(-c2ccccc2)cc1 3443638 PALNXGRGHUVMGX-IIBYNOLFSA-N 336.435 4.175 30 40 EIEB CCCCc1ccc(/N=C2/NC(=O)/C(=C\c3cccn3C)S2)cc1 5376786 LAEIIYMDOWWHEF-GHRIWEEISA-N 339.464 4.259 30 40 EIEB N#Cc1cccc(COc2ccccc2C(=O)NCc2ccccc2)c1 14306969 IDJZHLJCZCGENL-UHFFFAOYSA-N 342.398 4.067 30 40 EIEB N#Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)c1 24028446 NOYUBBSAEBTHHC-UHFFFAOYSA-N 347.399 4.124 30 40 EIEB C=C(C)CN(CC)C(=O)Nc1cccc(C[S@@](=O)C(C)(C)C)c1 95397931 DDWBZCBIXAAMSE-QHCPKHFHSA-N 336.501 4.164 30 40 EIEB CCCCC[C@](C)(OC)C(=O)Nc1ccc(OC(C)C)cc1C#N 225802905 UODCAWZCDNIQOJ-IBGZPJMESA-N 332.444 4.269 30 40 EIEB C=CCc1cc(C(=O)Nc2ccccc2Br)ccc1OC 408706412 OFAASSPLBRDWGL-UHFFFAOYSA-N 346.224 4.439 30 40 EIEB CC(C)c1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(C(C)C)c1O 408847648 QVGGOTDJPNKVGE-UKWGHVSLSA-N 342.399 4.388 30 40 EIEB Cc1ccc(CNc2oc(-c3ccc([N+](=O)[O-])cc3)nc2C#N)cc1 192200 NYACFXILSKQLTN-UHFFFAOYSA-N 334.335 4.042 30 40 EIEB C=C(C)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC)o1 2437993 UZOFRBHEEZZUOK-NEPJUHHUSA-N 341.477 4.350 30 40 EIEB C(=N/c1nnc[nH]1)\c1ccccc1OCc1cccc2ccccc12 4510769 FNVVIDGAZDAGLW-CIAFOILYSA-N 328.375 4.288 30 40 EIEB N#Cc1ccc(/C=C/C(=O)Nc2ccccc2OC(F)(F)F)cc1 9155729 TURGXNJNAVGJNR-MDZDMXLPSA-N 332.281 4.109 30 40 EIEB C=CCc1cc(/C=N/c2ccc(C(=O)OC)cc2)cc(OCC)c1O 59248771 ANDNSFIDMZZRFF-FYJGNVAPSA-N 339.391 4.057 30 40 EIEB C[C@H](C#N)Oc1ccc([C@H]2NC(=O)c3sc4ccccc4c3N2)cc1 78765265 YMLLMWITBUCZIJ-ADLMAVQZSA-N 349.415 4.046 30 40 EIEB Cc1sc(NC(=O)c2cc(C3CC3)nn2C(C)(C)C)c(C#N)c1C 95350654 POICFKSWZXXCKB-UHFFFAOYSA-N 342.468 4.318 30 40 EIEB C=C[C@H]1OC[C@@]2(COC(=O)NC3CCCCC3)[C@@H](C)C=C(C)[C@H]1[C@H]2C 105364188 AETPGHAWXAGDBJ-JZYLZAGLSA-N 347.499 4.465 30 40 EIEB biogenic O=S(=O)(Oc1cccc(/C=N\c2ccccc2)c1)c1ccccc1 409199823 DZZMKJRJHMJOHW-HKWRFOASSA-N 337.400 4.205 30 40 EIEB NC(=O)Cn1cc(/C=N\c2ccc(Cl)c(Cl)c2)c2ccccc21 409385409 LCWCHXAWHOUIQN-WNFQYIGGSA-N 346.217 4.184 30 40 EIEB Cc1ccc(Nc2c(C#N)nnc3ccccc23)cc1OC(F)F 610130994 RTYXELJHXAGNCR-UHFFFAOYSA-N 326.306 4.155 30 40 EIEB Cc1ccc(/C=N/Nc2nc3ccccc3nc2C(F)(F)F)cc1 5380259 OXCOUPQUMRFHJT-UFFVCSGVSA-N 330.313 4.403 30 40 EIEB Cc1c(-c2ccccc2)ccnc1/C=N/NC(=S)Nc1ccccc1 6483656 CRZNTIMQTBZDBR-HYARGMPZSA-N 346.459 4.378 30 40 EIEB CCOc1ccc(OCC)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1 7907071 AIQAKJNZXLDHPY-YRNVUSSQSA-N 341.363 4.288 30 40 EIEB C=CCn1c(-c2ccccc2)cs/c1=N\c1cccc(C(=O)O)c1 12659047 ZYKBTLRGDYIPLM-VXPUYCOJSA-N 336.416 4.333 30 40 EIEB Oc1ccccc1/C=N\N=C\c1c[nH]c2ccc(Br)cc12 16919812 LOAJKPHBZHVNKK-KFSYKRRRSA-N 342.196 4.089 30 40 EIEB N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCc2ccccc2C1 20868133 BQMOKKPLKOGEPZ-JXMROGBWSA-N 345.377 4.418 30 40 EIEB C(=N\N=C(/Cc1nc2ccccc2[nH]1)c1ccccc1)\c1ccco1 28293963 BAPRHCQKLQVJSN-YIHBBQGESA-N 328.375 4.222 30 40 EIEB N#Cc1ccc(Oc2ccc(NC(=O)NCc3ccccn3)cc2)cc1 65624829 OUXNKOMCKQJCGT-UHFFFAOYSA-N 344.374 4.067 30 40 EIEB CCCCCCCCNc1c(C(=O)OCC)c(=O)[nH]c2ccccc12 100086655 VOVSJENQGGRATP-UHFFFAOYSA-N 344.455 4.477 30 40 EIEB COc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(Br)cc1 101654491 PZQGUESCNCBERB-CXUHLZMHSA-N 335.157 4.117 30 40 EIEB N#CCc1ccc(NC(=S)NCCCSC2CCCCC2)cc1 225590327 KYXJECCJZIYKEV-UHFFFAOYSA-N 347.553 4.495 30 40 EIEB CC(C)CCc1c(N)cc(C#N)n1Cc1ccc(Br)cc1 225855417 AZYVRKGDZHNHHD-UHFFFAOYSA-N 346.272 4.341 30 40 EIEB CCOc1ccc(/C(C)=N/NCc2ccccc2Cl)cc1[N+](=O)[O-] 408710579 LIMOTNBNQXNVPK-UDWIEESQSA-N 347.802 4.161 30 40 EIEB Cc1ccc(C(=O)NCC/N=C/c2ccc(Cl)cc2Cl)cc1 3112854 ZILCWMHYQBXGBI-RGVLZGJSSA-N 335.234 4.151 30 40 EIEB Oc1ccc(/C=N\c2ccc(O)c(-c3nc4ccccc4o3)c2)c(O)c1 5605056 ZUMLYRAKSWWFCL-NHDPSOOVSA-N 346.342 4.362 30 40 EIEB Oc1ccc(/C=N/Nc2nc3ccccc3s2)cc1Br 9193476 QDMNMGHSRYGUPR-LZYBPNLTSA-N 348.225 4.210 30 40 EIEB Cc1ccc([C@@H](OS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1 16955195 NVPYPUPRRVDGPF-OAHLLOKOSA-N 344.354 4.312 30 40 EIEB O=C1Nc2ccc(Br)cc2/C1=N\c1ccc(Cl)cc1 17022921 GTYLCWOHDGSQIQ-UHFFFAOYSA-N 335.588 4.175 30 40 EIEB N#C[C@H](C(=O)c1ccc(Cl)c(F)c1)c1ccc(C(F)(F)F)cn1 161900483 WPAFSMBQSHMEOG-JTQLQIEISA-N 342.679 4.383 30 40 EIEB C=CCOc1ccc(/C=N/Nc2ccccc2)cc1Br 408740758 HXKIOZBPBJYXAL-LDADJPATSA-N 331.213 4.460 30 40 EIEB CN(CN(C)/N=C/c1ccccc1Cl)/N=C/c1ccccc1Cl 5599787 LOMQKLYGQGGVGQ-HGEIODPWSA-N 349.265 4.183 30 40 EIEB O=C(COc1ccc(Cl)cc1)O/N=C1\CCSc2ccccc21 5604675 BOIUDKWFPGDZDC-XDJHFCHBSA-N 347.823 4.162 30 40 EIEB C/C(=N/Nc1nnc(Cl)c2ccccc12)c1ccc([N+](=O)[O-])cc1 6780336 GKXRTVIPCADKKD-ZDLGFXPLSA-N 341.758 4.028 30 40 EIEB COc1ccc(/C=C/C(=O)c2ccc(C)s2)cc1Cn1cccn1 8551019 UVSCYCDCYSBWFS-FNORWQNLSA-N 338.432 4.206 30 40 EIEB C=CCN(C(=O)c1cn2ccc(C)cc2n1)c1nc2ccccc2s1 8709989 IDPNVSOZAKSXGV-UHFFFAOYSA-N 348.431 4.085 30 40 EIEB N#Cc1ccccc1CSc1nnc(NC2CCCCC2)s1 11292524 MSSBRCRWYJXYTE-UHFFFAOYSA-N 330.482 4.447 30 40 EIEB Cc1ccc(-c2n[nH]c(/N=C(\O)COc3cc(C)cc(C)c3)n2)cc1 12764655 PEEORPDWLMIJKE-UHFFFAOYSA-N 336.395 4.064 30 40 EIEB C=CCc1cc(C(=O)Nc2cccc(OC(C)C)c2)ccc1OC 14397471 WWBUHNJTWJPQRY-UHFFFAOYSA-N 325.408 4.463 30 40 EIEB O=C1/C(=C/c2ccc(OCc3ccccn3)cc2)Cc2c(O)cccc21 40139830 YQWBUIYRWGPVND-FOWTUZBSSA-N 343.382 4.189 30 40 EIEB CN(C(=O)c1csc(CCc2ccccc2)n1)c1cccc(C#N)c1 69486099 MTCLIBNJVNBDCC-UHFFFAOYSA-N 347.443 4.077 30 40 EIEB CN(C)[C@@H](CNc1oc(-c2cccs2)nc1C#N)c1ccsc1 72238588 LSVLSNFKIFJFQA-ZDUSSCGKSA-N 344.465 4.051 30 40 EIEB Cc1cccc(NC(=O)CO/N=C/C2=CC[C@H]3C[C@H]2C3(C)C)c1C 103991463 CETMVAHHOOLFDI-VJJRWWOPSA-N 326.440 4.237 30 40 EIEB O=C(O/N=C/c1ccc(F)c(Cl)c1)c1cc(Cl)cnc1Cl 165114 VCLJYMBELJFQML-PTXOJBNSSA-N 347.560 4.372 30 40 EIEB N#C[C@@](CC(=O)c1ccccc1)(c1ccccc1)[C@H](O)c1ccccc1 1674361 PPRQHYNRMKZYQV-PKTZIBPZSA-N 341.410 4.455 30 40 EIEB N#Cc1ccc(NC(=O)COc2ccc(Nc3ccccc3)cc2)cc1 3443061 CSHOUKDFQGVUJP-UHFFFAOYSA-N 343.386 4.319 30 40 EIEB COc1ccccc1-c1nc(C#N)c(NCc2ccc(Cl)cc2)o1 16779452 ZVKLTDFQQSNFQP-UHFFFAOYSA-N 339.782 4.487 30 40 EIEB Cc1ccccc1[C@H]1C2=C(CCCC2=O)N=C2c3ccccc3C(=O)[C@H]21 18116449 NFVIYIMDCUFFDP-FPOVZHCZSA-N 341.410 4.401 30 40 EIEB O=C(Nc1cccc(C#Cc2ccccn2)c1)c1cc(F)cc(F)c1 32905224 GPSFVCRVJUGKQR-UHFFFAOYSA-N 334.325 4.012 30 40 EIEB Cc1nnc(NCc2cccc(Oc3ccccc3)c2)c(C#N)c1C 95356583 BMFIGQCSPIJFPU-UHFFFAOYSA-N 330.391 4.370 30 40 EIEB Cc1cccc(N/C=C(/C(=O)c2cccs2)C(=O)C(F)(F)F)c1 100560902 RAGDFOYETCXZGK-XFXZXTDPSA-N 339.338 4.367 30 40 EIEB C[C@@H]1C[C@@]2(C)[C@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]3CC[C@]2(C)O)C/C1=N/N 253497782 BQTJGNTXJNEPFQ-LLCJWLNXSA-N 332.532 4.341 30 40 EIEB CCn1c(C)cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c1C 408966048 MNNQDEFIZRUFLQ-MHWRWJLKSA-N 343.427 4.156 30 40 EIEB Cc1ccc(Nc2nc(C#N)c(C#N)nc2Nc2ccc(C)cc2)cc1 55951 UUHJPJWFBKIDSS-UHFFFAOYSA-N 340.390 4.324 30 40 EIEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)ccc1O 9195333 BRXXTLUNYGMURK-DJKKODMXSA-N 339.222 4.221 30 40 EIEB C=CCOc1ccc(-c2nn3c(-c4cccc(C)c4)nnc3s2)cc1 13945104 CTEACBQFUMRSGG-UHFFFAOYSA-N 348.431 4.393 30 40 EIEB CCCCc1n(C)c2ccccc2[n+]1CC(=O)c1ccc(Cl)cc1 15953119 LZOPYXPBJAUNMV-UHFFFAOYSA-N 341.862 4.345 30 40 EIEB O=C1/C(=C/C=C/c2ccccc2)Oc2cc(OC(=O)C3CC3)ccc21 20391575 VKHWJIYVRWKYEY-DFBITEFZSA-N 332.355 4.174 30 40 EIEB C=CCOc1cccc(NC(=O)c2ccc(OCC)c(OCC)c2)c1 65749287 ZFSAVIPYWPPYJE-UHFFFAOYSA-N 341.407 4.301 30 40 EIEB COc1ccc(NC(=O)C2(c3ccccc3)CCCCC2)cc1C#N 225755773 OTHZZEBCGLDDII-UHFFFAOYSA-N 334.419 4.407 30 40 EIEB O=[N+]([O-])c1cccc(-c2csc(N/N=C/[C@@H]3CC=CCC3)n2)c1 380522 GJPORIPLTWWJBY-YXHQGMJNSA-N 328.397 4.472 30 40 EIEB CC/N=C1\S/C(=C/c2cc(Cl)cc(Cl)c2O)C(=O)N1CC 5851685 SEOHVPCKQGSMHE-NCZFNZNSSA-N 345.251 4.011 30 40 EIEB Cc1cc(SCC(=O)Nc2ccccc2C#N)nc2ccccc12 6831496 INSDFGRZKOCSRU-UHFFFAOYSA-N 333.416 4.146 30 40 EIEB N#Cc1ccc(-c2ccc(Br)cc2Br)o1 20134632 JJKJYJHSEOOGDQ-UHFFFAOYSA-N 326.975 4.343 30 40 EIEB N#CC1(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)CCCC1 24441847 JHTXLCWNEACUST-UHFFFAOYSA-N 348.450 4.248 30 40 EIEB CN1C(=O)N[C@@H](c2cccc(Oc3ccccc3)c2)C2=C1CCCC2=O 28628071 LIHFDXBNBGJZEQ-FQEVSTJZSA-N 348.402 4.182 30 40 EIEB N#Cc1ccsc1NC(=O)[C@H]1C[C@@H]1c1ccccc1C(F)(F)F 84502129 NXPCCEHZZJGEPA-NEPJUHHUSA-N 336.338 4.381 30 40 EIEB CC(=O)O[C@@H]1CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118929770 WPNUMSNCHRJGOV-SBXZOHCASA-N 348.458 4.398 30 40 EIEB C#CCCCC(=O)N1CCC[C@@]1(c1c[nH]c2ccccc12)C(F)(F)F 585114435 QYOVXHPLYJHKLF-GOSISDBHSA-N 348.368 4.351 30 40 EIEB COc1ccc(/C=C2/Oc3ccc(Br)cc3C2=O)cc1 576110 XKJSSWKYGXXJBE-OVCLIPMQSA-N 331.165 4.074 30 40 EIEB CCn1cc([C@@H](c2ccccc2)[C@H](C(C)=O)[N+](=O)[O-])c2ccccc21 2368348 RSODEXWYNPXOMN-UXHICEINSA-N 336.391 4.027 30 40 EIEB Cc1nc(COc2ccc(C(=O)Nc3cccc(C#N)c3)cc2)cs1 7921087 DJSKFVPSEQWPQG-UHFFFAOYSA-N 349.415 4.155 30 40 EIEB Cc1c(OCC#N)ccc2c1O/C(=C/c1cn(C)c3ccccc13)C2=O 9420654 WBORTTVCQKMBLW-YBFXNURJSA-N 344.370 4.005 30 40 EIEB COc1cc(C#N)cc(Cl)c1OCc1cc(-c2ccccc2)on1 12816633 WOYUTHAUXQFHCX-UHFFFAOYSA-N 340.766 4.454 30 40 EIEB CCCC/N=C(\S)N1CCn2cccc2[C@H]1c1ccc(F)cc1 13543270 LCPLYSKJFSJOKV-QGZVFWFLSA-N 331.460 4.118 30 40 EIEB CN(Cc1ccc(C#N)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1 32616094 XBNZVAQRSHTFHG-UHFFFAOYSA-N 334.463 4.447 30 40 EIEB O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccc(Cl)s1 32908456 JHHZZMJFOLGMOI-UHFFFAOYSA-N 338.819 4.449 30 40 EIEB Cc1cc(Cn2c(C)nnc2-c2cccc(C#N)c2)c2ccccc2n1 95399627 GRRVGJSLKZNCKH-UHFFFAOYSA-N 339.402 4.030 30 40 EIEB C=CCN(c1c(C)cccc1C)S(=O)(=O)c1ccc(SC)cc1 224972534 ALTAUNAZSMFAHA-UHFFFAOYSA-N 347.505 4.407 30 40 EIEB Cc1ccc(C(C)C)cc1Oc1c(N)cc(C#N)n1C[C@H]1CCCO1 225886833 WORVEPRRPJBLJC-QGZVFWFLSA-N 339.439 4.345 30 40 EIEB Cc1nn(-c2ccccc2)c(Cl)c1C=C1C(=O)c2ccccc2C1=O 2752888 CMFFDDXIHKDCMP-UHFFFAOYSA-N 348.789 4.297 30 40 EIEB Cc1cc(Nc2ccc([N+](=O)[O-])cc2)n2c(nc3ccccc32)c1C#N 4595353 KZWNTHGBNDEWQC-UHFFFAOYSA-N 343.346 4.319 30 40 EIEB CCc1ccccc1/N=C1/NC(=O)/C(=C/c2ccccc2OC)S1 5376391 VUOPNMCRVFZRAW-ATVHPVEESA-N 338.432 4.149 30 40 EIEB COc1ccc(C(=O)O/N=C2\CCCc3c2[nH]c2ccccc32)cc1 6843380 QNRNZAJIMSSRJC-RELWKKBWSA-N 334.375 4.074 30 40 EIEB CC(C)c1ccc(CN(C)[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 7421485 VKLPUQRXGUPZMQ-MRXNPFEDSA-N 335.451 4.141 30 40 EIEB CC(=O)/C(=C\c1ccc(Br)cc1)C(=O)c1ccccc1 8653279 NRIKPQQQXLNGFG-LFIBNONCSA-N 329.193 4.304 30 40 EIEB N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1N1CCc2ccccc2C1 96346560 ZTYGTXDCIQUHKX-RBUKOAKNSA-N 341.414 4.380 30 40 EIEB N#Cc1c(N)nc(SCc2cccc3ccccc23)nc1C1CC1 225894177 ZHQPRVIYVWEIFZ-UHFFFAOYSA-N 332.432 4.253 30 40 EIEB COC(=O)c1ccc(/N=C/c2cccc(OC)c2OC(C)C)c(C)c1 409020155 MIIJKNYEQIUYKE-CIAFOILYSA-N 341.407 4.328 30 40 EIEB O=C(ON=C1c2ccccc2-c2ccccc21)c1ccc([N+](=O)[O-])cc1 3042469 LAOJXOYLHXJMIH-UHFFFAOYSA-N 344.326 4.185 30 40 EIEB Cc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccs2)cc1 4516879 RSKICQMJUXUOOV-UHFFFAOYSA-N 336.420 4.086 30 40 EIEB C=CCn1c(SCc2ccccc2C#N)nnc1-c1ccccc1 6592572 IDIHLRHMESXSDV-UHFFFAOYSA-N 332.432 4.295 30 40 EIEB C=CCn1c(SCC#N)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 9944538 UTQOKFYHBAYPHX-GFCCVEGCSA-N 344.509 4.323 30 40 EIEB CCOC(=O)c1cnc2c(C#N)cccc2c1Nc1cccc(C)c1 17306840 DJDWBZYJFRYLMR-UHFFFAOYSA-N 331.375 4.335 30 40 EIEB CCOC(=O)[C@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)Cc1ccccc1 103210108 LCUQLCGQFVMZFD-IWPITXTOSA-N 340.463 4.360 30 40 EIEB C=CCNC(=O)c1ccc(OCC)c(COc2ccccc2Cl)c1 224474766 DSNSKORDRHHCCT-UHFFFAOYSA-N 345.826 4.234 30 40 EIEB CC(C)Cc1nc(SCc2ccc(Cl)cc2)nc(N)c1C#N 225893377 HTHRFXHAAFNPCC-UHFFFAOYSA-N 332.860 4.075 30 40 EIEB N#Cc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1 409130205 KRURRXUSOOPOCX-QGOAFFKASA-N 348.427 4.227 30 40 EIEB Cc1cccc(C)c1/N=C1/C(=O)Nc2ccc(Br)cc21 189558 PNLYMVJJFSTPHY-UHFFFAOYSA-N 329.197 4.139 30 40 EIEB C#C[C@@]1(N(C)C)CC[C@H]2[C@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@]21C 4946149 XJWYLROLZBKASE-IACLWVNRSA-N 337.507 4.485 30 40 EIEB S=c1[nH]nc(-c2ccccn2)n1/N=C/c1cccc2ccccc12 12485448 CAUHODLBUAUUDW-UDWIEESQSA-N 331.404 4.038 30 40 EIEB FC(F)Oc1ccccc1/C=N/N=C/c1ccccc1OC(F)F 3223258 WUKJRBAAXBDPDV-VGENTYGXSA-N 340.276 4.342 30 40 EIEB 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 4026542 MXNIOJVTFHRXCI-JTIMCTONSA-N 344.495 4.182 30 40 EIEB biogenic COc1cc(/C=C/C(=O)c2ccccc2)cc(Br)c1OC 6580317 CKRKEVMOYWFXRR-CMDGGOBGSA-N 347.208 4.362 30 40 EIEB CS[C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1SCCC#N 69652906 FBEXTQKVOMLIHZ-SECBINFHSA-N 348.415 4.401 30 40 EIEB S=c1[nH]ncn1/N=C/c1ccccc1OCc1cccc(Cl)c1 82375078 FSFYXRLMEVFHCM-DJKKODMXSA-N 344.827 4.055 30 40 EIEB N#Cc1c(NC(=O)[C@@H]2C[C@@H]2c2ccco2)sc2c1CCCCC2 84432220 FRYMNIFURUEIGC-QWHCGFSZSA-N 326.421 4.224 30 40 EIEB Brc1cnc(N=C(c2ccccc2)c2ccccc2)nc1 90411224 VBHNKNHKVCIKBQ-UHFFFAOYSA-N 338.208 4.408 30 40 EIEB C=CCc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC 409064655 DEQWMFVKWSEBQU-XDHOZWIPSA-N 326.352 4.091 30 40 EIEB O=C(c1ccc(Cl)cc1F)C(F)(F)C(F)(F)C(F)(F)F 575361916 RUBSAIWQROMMET-UHFFFAOYSA-N 326.570 4.495 30 40 EIEB N#CCOc1ccc([C@@H]2Nc3c(cccc3[N+](=O)[O-])[C@H]3C=CC[C@@H]32)cc1 6971453 OPFLLKJZIVDYEI-BXWFABGCSA-N 347.374 4.324 30 40 EIEB Cc1cc(/C=N/N2C(=O)c3ccccc3C2=O)c(C)n1C1CCCCC1 8012362 SQGRSDAGPVHAQX-LPYMAVHISA-N 349.434 4.240 30 40 EIEB C=CCOc1cccc(NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2)c1 8478946 DYJKMNVWZBJMPM-MRXNPFEDSA-N 325.408 4.274 30 40 EIEB N#Cc1cccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)c1 10950645 RZBFBNKXGSGLIM-FQEVSTJZSA-N 325.371 4.329 30 40 EIEB Cc1ccc(Cc2nnc(SCc3ccc(C#N)cc3)o2)cc1C 20196916 KTNLFZMCPVMISA-UHFFFAOYSA-N 335.432 4.441 30 40 EIEB COC(=O)C(C)(C)C#C/C=C/CN(C)Cc1cccc2ccccc12 22054126 WMUIXNIIZJVJPG-WEVVVXLNSA-N 335.447 4.030 30 40 EIEB in-vitro FC1(F)C(F)(F)C(F)(F)[C@@](F)(Cl)[C@@](F)(Cl)C1(F)F 82204979 IESCLXSTSQIECY-XIXRPRMCSA-N 332.952 4.350 30 40 EIEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C)C2=O)ccc1C 101513188 OTMBZSOOILDUPC-QHHAONBESA-N 338.432 4.237 30 40 EIEB N#Cc1ccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)o2)cc1 409022949 ITJXHXYTQTYFKM-UDWIEESQSA-N 332.319 4.172 30 40 EIEB COc1cc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)ccc1OC1CCCC1 675082281 QWSCABYAVPAAHP-OYOVHJISSA-N 343.423 4.053 30 40 EIEB S=C(N/N=C/c1cccs1)Nc1ccc(Cl)c(Cl)c1 124622 RWMSNJQTCLPMLW-VIZOYTHASA-N 330.265 4.375 30 40 EIEB C[C@@H]1CCc2c(sc(NC(=O)C(Cl)(Cl)Cl)c2C#N)C1 570350 DDDLSYNEMIXRMR-ZCFIWIBFSA-N 337.659 4.053 30 40 EIEB Cc1ccc(C(=O)Nc2sc(CC#N)nc2-c2cccs2)cc1 4387687 OVQZUJHGJWAFQW-UHFFFAOYSA-N 339.445 4.498 30 40 EIEB CO/N=C(\C)C(Cc1ccc(Cl)nc1)Cc1ccc(Cl)nc1 6780561 KWPYRODYOJFYSY-SRZZPIQSSA-N 338.238 4.207 30 40 EIEB CCOc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(C)cc2)S1 6870629 PNQMFKKJZOHYKM-ATVHPVEESA-N 338.432 4.285 30 40 EIEB CCOc1cc(/C=N/NCc2ccccc2Cl)cc(Cl)c1O 8811379 NYCZIQQAKPTONV-DJKKODMXSA-N 339.222 4.221 30 40 EIEB COc1cccc2cc(/C(=N/O)c3ccc(Br)cc3)oc12 15986926 NVJQJRGPUWCRPP-OBGWFSINSA-N 346.180 4.431 30 40 EIEB Cc1ccc(Cc2nnc(SCc3cccc(C#N)c3)o2)cc1C 20196935 VHPPMGXBPXAPEJ-UHFFFAOYSA-N 335.432 4.441 30 40 EIEB CCCC/N=C1\S/C(=C/c2ccc(O)cc2)C(=O)N1CCCC 35041920 RFMAOVAUXMIBNV-XLTGVJEBSA-N 332.469 4.265 30 40 EIEB Brc1cc(/C=N/Cc2ccccc2)oc1Br 59104633 NTAIBSNJLIZABP-OVCLIPMQSA-N 343.018 4.424 30 40 EIEB C[C@]12CN(C(=O)c3cccc4ccccc34)[C@]3(C#N)C[C@H]1CC[C@@]23C 101023544 PJPACOVDFWGWEC-SEPFQZFQSA-N 330.431 4.384 30 40 EIEB C=CCc1cc(C(=O)NCCCc2ccccc2Cl)ccc1OC 218655518 QBTSHRGHJAOBDQ-UHFFFAOYSA-N 343.854 4.440 30 40 EIEB N#Cc1cc2c(nc1SCc1ccccc1Cl)CCCC2=O 79418 CRJFIZRHZREKQR-UHFFFAOYSA-N 328.824 4.418 30 40 EIEB NC(=O)c1ccccc1/N=C/c1ccc(OCc2ccccc2)cc1 297840 VBMLEMZOJKFCKP-OEAKJJBVSA-N 330.387 4.115 30 40 EIEB Cc1ccc2cc(C#N)c(SCC(=O)OC3CCCCC3)nc2c1 422306 FHFFSECQPJMXSD-UHFFFAOYSA-N 340.448 4.383 30 40 EIEB O=C(O)c1ccc(COc2ccccc2/C=N/c2cccnc2)cc1 558917 JCGXHRUPRXKZIY-WSDLNYQXSA-N 332.359 4.109 30 40 EIEB N#Cc1ccc(Cn2cc(C=O)c3cc(Br)ccc32)cc1 578829 IEIHNPZYHUTPAM-UHFFFAOYSA-N 339.192 4.136 30 40 EIEB N#CC1(C#N)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H]1c1ccccc1 4182989 YYDXDXFJSIRKMC-YAVWMNLKSA-N 330.431 4.219 30 40 EIEB COc1ccc(CCNc2oc(/C=C/c3ccccc3)nc2C#N)cc1 5215523 MNXYRALOFQCOKU-FMIVXFBMSA-N 345.402 4.380 30 40 EIEB Cc1ccc(-c2nc3ccccc3c(=O)n2/N=C\c2ccccc2)cc1 5649173 VMIKLEQPNOZMNJ-HAHDFKILSA-N 339.398 4.254 30 40 EIEB Cc1ccc(C[C@H](C#N)Sc2nnc(C)n2Cc2ccccc2)cc1 6589420 SBNJNSODLMQPDT-LJQANCHMSA-N 348.475 4.170 30 40 EIEB CC1(C)Cc2c(C#N)c(NCc3ccco3)nc(-c3ccco3)c2CO1 20025541 SADNDOKDHKTOMC-UHFFFAOYSA-N 349.390 4.270 30 40 EIEB C[C@H]1CCc2c(c(C#N)c(=O)n(Cc3ccco3)c2-c2ccccc2)C1 95117587 WCBZULOCZWAQPP-HNNXBMFYSA-N 344.414 4.153 30 40 EIEB Oc1ccccc1/C=N/C1=NN(c2cccc(C(F)(F)F)c2)CC1 100452541 NOZFZTBDJCBXIU-SRZZPIQSSA-N 333.313 4.054 30 40 EIEB COc1ccc([C@H]2C(C(C)=O)=C(C)N=C3C2=C(O)c2ccccc23)cc1 102880563 IBTIGLDORFEKTD-IBGZPJMESA-N 345.398 4.427 30 40 EIEB CCCCCCCCCNC(=O)C(=O)Nc1ccc(OC(C)C)cc1 408709145 OZBPKTKKRXZLOZ-UHFFFAOYSA-N 348.487 4.279 30 40 EIEB C=CCc1cc(/C=N/O)cc(OC)c1OCc1cccc(Cl)c1 409074302 SXHPKRBNJIBAIW-RGVLZGJSSA-N 331.799 4.464 30 40 EIEB N#Cc1c(NC(=O)C(Cl)(Cl)Cl)sc2c1CCCCC2 4155263 XMHVOTLWRFQSKV-UHFFFAOYSA-N 337.659 4.197 30 40 EIEB CCn1c(/N=C/c2c(C)nn(-c3ccccc3)c2O)nc2ccccc21 16162951 SUEFAOQDOZHVMJ-FYJGNVAPSA-N 345.406 4.007 30 40 EIEB N#Cc1ccc(NC(=S)Nc2cccc(OC(F)(F)F)c2)cc1 71760834 IVNMWRWDSFVVHO-UHFFFAOYSA-N 337.326 4.266 30 40 EIEB N#CCSc1cccc(C(=O)N2CCCc3cc(F)cc(F)c32)c1 79413121 OTDFKMSBBCPTCL-UHFFFAOYSA-N 344.386 4.173 30 40 EIEB N#Cc1c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CCC2 102064587 MFCLCPANPYERRS-QGMBQPNBSA-N 331.784 4.421 30 40 EIEB C=CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc2ccccc2c1 225053267 PEFONXVCYPMGFO-UHFFFAOYSA-N 341.407 4.360 30 40 EIEB CC(C)c1ccccc1-n1c(SCC#N)nnc1-c1cccnc1 3357738 NALIFPAFHKWSCV-UHFFFAOYSA-N 335.436 4.068 30 40 EIEB C[C@H]1CCCC[C@H]1n1c(S[C@H](C)C#N)nnc1-c1cccnc1 12632280 JOFQSDDFHBYVKU-GZBFAFLISA-N 327.457 4.095 30 40 EIEB Cc1csc([C@H](C#N)C(=O)COc2c(Cl)cccc2Cl)n1 23105218 PRMFBAWTIMHTRU-SECBINFHSA-N 341.219 4.014 30 40 EIEB CCOC(=O)c1[nH]c2c(c1C)C(=O)/C(=C\c1ccc(CC)cc1)CC2 33498945 LGKAUVAVPUMWIY-VBKFSLOCSA-N 337.419 4.275 30 40 EIEB C/C(=N\c1cccc(Cl)c1)c1c(O)c2ccccc2n(C)c1=O 101161052 ZCRPCINKVBEVQC-RGVLZGJSSA-N 326.783 4.038 30 40 EIEB Cc1cc(N2CCCC2)c(F)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1 107756443 QQDDSAYAZZZIFU-UDWIEESQSA-N 342.374 4.089 30 40 EIEB C=CCOc1ccc(C(=O)NCCOc2ccc(CCC)cc2)cc1 224639053 KYIVNXMQPUIXQU-UHFFFAOYSA-N 339.435 4.013 30 40 EIEB CC[C@H](C)Oc1ccc(/C=C2/S/C(=N/C)N(C)C2=O)cc1Cl 408930588 ZDFQEFMMWVFBDG-KSMPGSTKSA-N 338.860 4.049 30 40 EIEB Cn1c2ccccc2n2c3c(sc4cc(F)ccc43)c(=O)c(C#N)c12 495675 BQYSGMRAOQEIDO-UHFFFAOYSA-N 347.374 4.170 30 40 EIEB N#Cc1ccc(NC(=O)CNc2cccc3ccccc23)cc1Cl 3399466 AZDHQUQKCOHRQE-UHFFFAOYSA-N 335.794 4.415 30 40 EIEB COc1cccc2cc(-c3cc(=O)oc4ccc(OCC#N)cc34)oc12 4586246 IJNAACUYXOSFAF-UHFFFAOYSA-N 347.326 4.117 30 40 EIEB biogenic Oc1ccc(/C=N/Nc2nc3ccccc3c3ccccc23)cc1O 4729513 WCHJAQAJDHDDPQ-CIAFOILYSA-N 329.359 4.245 30 40 EIEB COC(=O)c1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1 5127987 PSSJHHHFACZWSY-JXMROGBWSA-N 345.192 4.132 30 40 EIEB CC(=O)c1c(F)cccc1N1CCC(C(F)(F)F)(C(F)(F)F)C1 96409558 ZMKJCMROIYBWGC-UHFFFAOYSA-N 343.242 4.349 30 40 EIEB C=CCSc1ccccc1C(=O)Nc1cc([N+](=O)[O-])ccc1OC 219805047 BCQICRHEYGMWMG-UHFFFAOYSA-N 344.392 4.134 30 40 EIEB CCC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2ccc(C(=O)O)c(O)c2)C1 408563633 QNIDKJTUPBOPJV-XZHRJIJLSA-N 331.412 4.192 30 40 EIEB COC(=O)c1ccc(/N=C\c2ccc(N3CCCC3)c(C)c2)c(C)c1 408853407 OKOWPLCSSSGHSW-HMAPJEAMSA-N 336.435 4.441 30 40 EIEB C[C@H]1C[C@H](N(CCC[C@@H](C)C#N)Cc2ccccc2)[C@H](C)CN1C 4728597 XKAPFDIMCVLRIR-BNDYYXHWSA-N 327.516 4.157 30 40 EIEB COc1ccccc1/C=C/c1nc(C#N)c(N(C)Cc2ccccc2)o1 8374970 DDOMAQGJPQKJQF-OUKQBFOZSA-N 345.402 4.362 30 40 EIEB Cc1cs/c(=N\N=C\c2ccc(OCc3ccc(F)cc3)cc2)[nH]1 11992324 OHMULYZNRLQYFS-KEBDBYFISA-N 341.411 4.038 30 40 EIEB C=CCNC(=O)[C@@H](C)Nc1ccc(Oc2ccccc2Cl)cc1 28889589 BYNAQVVURSWISD-CYBMUJFWSA-N 330.815 4.235 30 40 EIEB C=C(C)COc1cccc(C(=O)NCCCc2ccc(OC)cc2)c1 219786677 XLYUYWFICSJSJA-UHFFFAOYSA-N 339.435 4.013 30 40 EIEB N#Cc1cccc(OCCCC(F)(F)C(F)(F)Br)c1 1083811675 BGQMXUKVGNFZMP-UHFFFAOYSA-N 340.114 4.340 30 40 EIEB C[C@@H](Nc1oc(COc2ccc(F)cc2)nc1C#N)c1ccccc1 525187 VKWJBSYPNSYWCC-CYBMUJFWSA-N 337.354 4.437 30 40 EIEB Cc1ccccc1[C@@H]1C2=C(CCCC2=O)N=C2c3ccccc3C(=O)[C@H]21 1288721 NFVIYIMDCUFFDP-CTNGQTDRSA-N 341.410 4.401 30 40 EIEB O=[N+]([O-])c1ccccc1/C=N/Nc1ccnc2cc(Cl)ccc12 4854968 UPFMMZSJYLILCT-VXLYETTFSA-N 326.743 4.242 30 40 EIEB CC(=O)c1ccc(NC2=C(Br)C(=O)CC(C)(C)C2)cc1 5186820 JEHWYHDZBUAQKL-UHFFFAOYSA-N 336.229 4.297 30 40 EIEB Cc1cc(C)c(C#N)c(SCCCC(=O)c2ccc(F)cc2)n1 5643213 KKFGSGCVSWXMRJ-UHFFFAOYSA-N 328.412 4.464 30 40 EIEB N#Cc1cccc(C(=O)OCCOc2c(Cl)cccc2Cl)c1 7395750 MVZPCPQIHOPTMZ-UHFFFAOYSA-N 336.174 4.101 30 40 EIEB Cc1cccc(/N=C2\C(=O)N(CN3CCC(C)CC3)c3ccccc32)c1 16348993 PWQGWPLIUWJYLZ-LNVKXUELSA-N 347.462 4.152 30 40 EIEB C#CCOC(=O)[C@@H](Oc1cccc(Cl)c1Cl)c1ccccc1 72270411 OBUXDILAMUOMGK-INIZCTEOSA-N 335.186 4.290 30 40 EIEB C=CCN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(OC)c(C)c1 224632863 LZNUOOXDFPZVOF-UHFFFAOYSA-N 345.464 4.002 30 40 EIEB C=CCOc1ccc(Cl)cc1/C=C1\C(=O)ON=C1c1ccccc1 409084528 YDIQHRLSMNPMJM-VBKFSLOCSA-N 339.778 4.249 30 40 EIEB Cc1ccc2nc(Cl)c(/C=N/Nc3ccc(C(=O)O)cc3)cc2c1 5556598 HAVBZEKWUQYREM-KEBDBYFISA-N 339.782 4.341 30 40 EIEB C=CCSc1ncc(Cl)c(C(=O)Nc2ccccc2OCC)n1 6748030 DZRNKJAMUXPQEH-UHFFFAOYSA-N 349.843 4.059 30 40 EIEB C=CCOc1cccc(NC(=O)[C@@H](CC)Oc2ccccc2F)c1 8558578 ZUVZJYXDALITON-QGZVFWFLSA-N 329.371 4.187 30 40 EIEB O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc(Br)cc1 9218865 BMXAHUJDURXUOE-LREOWRDNSA-N 345.192 4.116 30 40 EIEB CC1=C/C(=C(/c2ccc(O)c(C)c2)c2ccccc2C(=O)O)C=CC1=O 12671061 VRKTWSJIQFFUOJ-PGMHBOJBSA-N 346.382 4.286 30 40 EIEB in-vitro C=CCn1c(Cc2ccccc2)nnc1SCc1ccc(F)cc1 14091439 GLZIESISPWKVSU-UHFFFAOYSA-N 339.439 4.486 30 40 EIEB Cc1ccc(-c2c(C#N)c(O)nc3c(-c4ccccc4)c(C)nn23)cc1 30874153 RZRCVNXPHLNHKT-UHFFFAOYSA-N 340.386 4.257 30 40 EIEB CC(C)COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1 33690367 HCGHNFVRZIGYCL-XDHOZWIPSA-N 327.453 4.042 30 40 EIEB Cc1cc(C)c(C#N)c(NCc2cc(Br)ccc2F)n1 41065303 MWUKJKUARZEEOA-UHFFFAOYSA-N 334.192 4.084 30 40 EIEB COc1ccc([C@H](CC(=O)c2ccc(C)c(C)c2)C(C#N)C#N)cc1 42384914 QDUOCBWAKGHNSP-FQEVSTJZSA-N 332.403 4.332 30 40 EIEB C=CCN(Cc1ccccc1F)C(=O)Nc1ccccc1COC 56606221 HJQHLPGSDKBQSY-UHFFFAOYSA-N 328.387 4.192 30 40 EIEB COc1cccc(NC(=S)N/N=C2/C[C@H]3CC[C@@]2(C)C3(C)C)c1 100534936 UHLHPOAKYMBUPI-GSHGULETSA-N 331.485 4.184 30 40 EIEB CSc1ccc([C@H]2C3=C(O)CCCC3=Nc3c(C#N)cnn32)cc1 102838780 IOAYHJWABZCPLY-KRWDZBQOSA-N 336.420 4.148 30 40 EIEB Cc1nn(-c2ccc(C#N)cc2)c(NC(=O)C[C@H]2CC[C@@H](C)C2)c1C 131184343 QMFJENSZPDTYCS-DYVFJYSZSA-N 336.439 4.126 30 40 EIEB N#Cc1cccc(C(=O)N2CCS[C@H](c3ccccc3F)CC2)c1 219111978 RESNULXFVZGOFD-SFHVURJKSA-N 340.423 4.018 30 40 EIEB CCCOc1ccccc1/C=N/Nc1ccc(Cl)c(C(=O)O)c1 408604187 UFRLIMQXSZSKFG-YBFXNURJSA-N 332.787 4.273 30 40 EIEB N#Cc1cccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)c1C#N 233168 XIEXOVMMMHTYGM-UHFFFAOYSA-N 347.381 4.345 30 40 EIEB aggregator CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(F)cc1 4626422 YZUGRMIYLDTCFB-KBXCAEBGSA-N 347.430 4.327 30 40 EIEB COc1ccc(C(=O)/C=C/c2ccc(OC(F)F)cc2)cc1OC 4834074 HHHJBFCCIJRULA-WEVVVXLNSA-N 334.318 4.201 30 40 EIEB Cc1ccc(C[C@@H](C#N)Sc2nc3ccccc3n2CCC#N)cc1 6589000 UFORPTQSLCMRDX-KRWDZBQOSA-N 346.459 4.485 30 40 EIEB C[C@@H](Nc1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCCC2 12562419 KSRVDYKCTJMRIV-CYBMUJFWSA-N 339.464 4.328 30 40 EIEB N#C[C@H](C(=O)Cc1cccc2ccccc12)c1nc2ccccc2[nH]1 12933355 GLSDBQUKWXDBSJ-QGZVFWFLSA-N 325.371 4.135 30 40 EIEB O=C(O)c1ccccc1COc1ccc(/C=N/Nc2ccccc2)cc1 17072077 XNAQUKLAWVRPNP-HYARGMPZSA-N 346.386 4.410 30 40 EIEB CCOCC[C@@]12CCCC[C@@H]1C/C(=N\OC(C)=O)c1ccccc12 17161794 SZAAAXMMUOVZOB-IXCJUEIHSA-N 329.440 4.212 30 40 EIEB C=CCNCc1cc(OC)c(OC2CCCC2)cc1Br 36612767 CYELAFFELORBFN-UHFFFAOYSA-N 340.261 4.055 30 40 EIEB CC(C)N(Cc1ccc(C#N)cc1)C(=O)Nc1ccc(CC#N)cc1 66158529 NNUSUVXWOVTKPS-UHFFFAOYSA-N 332.407 4.067 30 40 EIEB C[C@H](CC#N)N(C)C(=O)Nc1cc(Cl)ccc1N1CCCCC1 86280935 OVOZASQGFLYTMJ-CYBMUJFWSA-N 334.851 4.096 30 40 EIEB COc1ccc2c(c1)C(=O)/C(=C/c1cc3cccc(OC)c3o1)CO2 96993458 WSLQDKBBSKUCQO-UKTHLTGXSA-N 336.343 4.109 30 40 EIEB CCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OC(C)C)c(C#N)c1 225819169 ZFCUTILDIJJTLT-IBGZPJMESA-N 332.444 4.125 30 40 EIEB Sc1nnc(-c2ccccc2)n1N=Cc1ccc(Cl)cc1Cl 253616967 HXISZTRXLVJJKN-UHFFFAOYSA-N 349.246 4.423 30 40 EIEB Cc1ccc(/N=C/c2cccn2-c2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1 408935812 NWLCVHIAXCJLGF-UDWIEESQSA-N 349.346 4.143 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccco2)C[C@H]1c1ccc(CC)cc1 428097 AHWDGCDFAHQUDG-PXNSSMCTSA-N 338.403 4.161 30 40 EIEB N#Cc1ccc(NC(=O)CSc2nc3ccccc3o2)cc1Cl 6880548 ACNQMOLKPXDWFC-UHFFFAOYSA-N 343.795 4.084 30 40 EIEB CCOc1ccc(/N=C2\NN=C(c3cc(F)ccc3F)CS2)cc1 7849661 IHKCFIPNFOLGNB-UHFFFAOYSA-N 347.390 4.092 30 40 EIEB COc1ccc(/C=C2\COc3ccccc3C2=O)cc1OCC(C)C 13137637 PLRAPGPLLXYPQX-MHWRWJLKSA-N 338.403 4.389 30 40 EIEB C[C@H](c1ccccc1)N1C(=O)C(O)=C(C(=O)C2CC2)[C@H]1c1ccccc1 16839808 VZEOFGFZBYMHKK-AUUYWEPGSA-N 347.414 4.122 30 40 EIEB COc1ccc([C@@H](Nc2ncccc2C#N)c2ccc(C)cc2)cc1 95369572 ZRUNJKXNSJFDSA-FQEVSTJZSA-N 329.403 4.472 30 40 EIEB COc1cc(-c2nc3ccccn3c2/N=C/c2ccccc2)ccc1O 96803780 JUJURNIXPKGFSS-HYARGMPZSA-N 343.386 4.466 30 40 EIEB Cc1ccc(N/N=C2\C(=O)Nc3c2cccc3C(F)(F)F)cc1C 223742720 DLXXZRADYUIIQC-UHFFFAOYSA-N 333.313 4.091 30 40 EIEB CC[C@H](C)Oc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)c(C#N)c1 225809419 MIUFAVZJJZQFCK-SIFCLUCFSA-N 344.455 4.269 30 40 EIEB CCN(CC)c1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(C)c1 408588465 BPJCNKNNRDWFPJ-DEDYPNTBSA-N 341.411 4.300 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2cccs2)C[C@@H]1c1ccccc1F 428061 ZMVMCBDAVKEEMP-RDTXWAMCSA-N 344.407 4.207 30 40 EIEB CCCCCC(=O)CC[C@H]1C=CC(=O)[C@@H]1C/C=C/CCCC(=O)O 5523755 FMKLAIBZMCURLI-VCUNKILJSA-N 334.456 4.489 30 40 EIEB CCc1nnc([C@H]2C(=N)S/C(=C\C=C\c3ccccc3)C2=O)s1 6024752 SKWDVMNGXOVYNO-BNFXKCNQSA-N 341.461 4.075 30 40 EIEB C=CCN(C(=O)/C=C/c1ccc(C#N)cc1)c1nc2c(s1)CCCC2 7983563 GOUMZFOGNZRRCL-VAWYXSNFSA-N 349.459 4.126 30 40 EIEB ClC(/C=N\N1CCN(Cc2ccccc2)CC1)=C\c1ccccc1 15658577 QKKCESWVVGBVCJ-MLCVWVIHSA-N 339.870 4.070 30 40 EIEB CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1cccc2ccccc12 18180539 DPYHNUHLPHBZMF-IBGZPJMESA-N 344.418 4.089 30 40 EIEB Cc1noc2c1[C@H](C(C)C)C1=C(C[C@H](c3ccc(O)cc3)CC1=O)N2 20733018 AFHHHLFGAJOBGJ-GUYCJALGSA-N 338.407 4.255 30 40 EIEB CC/C(C)=N\Nc1nc2cc(NC(=O)c3ccco3)ccc2s1 72229661 VFUICTFTRJUHCE-GRSHGNNSSA-N 328.397 4.339 30 40 EIEB C#Cc1cccc(N(C)C(=O)c2csc(-c3ccc(OC)cc3)n2)c1 103032233 UYFSAHNTKBEINL-UHFFFAOYSA-N 348.427 4.077 30 40 EIEB CCn1c(C)cc(/C=C2\SC(=Nc3cccc(C)c3)NC2=O)c1C 409063407 BGOPYSCCGJHTFO-BOPFTXTBSA-N 339.464 4.325 30 40 EIEB N#Cc1ccncc1NCc1nc2c(s1)C[C@@H](c1ccccc1)CC2 545929085 IRJJLOPMNPQRER-HNNXBMFYSA-N 346.459 4.294 30 40 EIEB CC(C)(C)c1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1 5856032 WZDJAJUTQNAWAK-UHFFFAOYSA-N 349.438 4.209 30 40 EIEB CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(C)c2)cc1 5906652 KDMUEIIKTVZJJU-XDHOZWIPSA-N 338.436 4.197 30 40 EIEB C[C@H](Nc1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCCC2 12562421 KSRVDYKCTJMRIV-ZDUSSCGKSA-N 339.464 4.328 30 40 EIEB C#CCOc1cccc([C@H]2CC(O)=Nc3c2ncn3-c2ccccc2)c1 31820730 AHPSMCQWWYYVFH-GOSISDBHSA-N 343.386 4.008 30 40 EIEB N#Cc1ccc(-c2csc(NC(=O)NCc3cccs3)n2)cc1 38550342 TWSFMVJNJFZRQA-UHFFFAOYSA-N 340.433 4.065 30 40 EIEB CCCOc1ccc(NC(=O)C2(OCC)CCCCCC2)c(C#N)c1 225830778 FNPFUWKFRUJQTC-UHFFFAOYSA-N 344.455 4.415 30 40 EIEB CCOC1(C(=O)Nc2ccc(OC(C)C)cc2C#N)CCC(C)CC1 225834889 CHVUCVFECCRHOG-UHFFFAOYSA-N 344.455 4.269 30 40 EIEB CC/N=C1\S/C(=C\c2ccc(OCC)c(Cl)c2)C(=O)N1CC 408786454 QDEFDRRLNBLWMT-FEGCFHEDSA-N 338.860 4.051 30 40 EIEB Cc1cc(Br)ccc1/N=C\c1ccc(O)c([N+](=O)[O-])c1 408903890 AXJDPLYQKJQUDJ-PXNMLYILSA-N 335.157 4.122 30 40 EIEB C=CCN(CC(=O)Nc1c(C)cccc1CC)C(=O)SCCC 2182804 NWPWVXXMEDJJBH-UHFFFAOYSA-N 334.485 4.247 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccco2)C[C@H]1c1cccc(Cl)c1 6758359 HUCDVQSVPBEBKM-YJBOKZPZSA-N 344.794 4.252 30 40 EIEB Cc1c2c(n3c(nc4ccccc43)c1C#N)N(Cc1ccccc1)CC2 7425229 ZQWHFVOYATZGCG-UHFFFAOYSA-N 338.414 4.230 30 40 EIEB C[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc(OC(F)F)cc1 12540461 YJGWEFFJEPUSTD-JTQLQIEISA-N 333.294 4.241 30 40 EIEB CCCCN(C)Cc1c(O)ccc2c1O/C(=C\c1ccccc1)C2=O 20519156 OFCUJQYSGAHXMF-UYRXBGFRSA-N 337.419 4.240 30 40 EIEB COc1cc(C#N)ccc1Oc1nc(C(F)(F)F)nc2ccccc12 57681877 BROLQDHFRIFDLF-UHFFFAOYSA-N 345.280 4.321 30 40 EIEB C=CCN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1 224687323 JULHDPCTSNJPIA-UHFFFAOYSA-N 335.856 4.338 30 40 EIEB N#CC(=S)N(C(=O)c1ccc(Cl)cc1)c1ccccc1Cl 1587380 KKTQVUDNBRFYFG-UHFFFAOYSA-N 335.215 4.491 30 40 EIEB C=C[C@H](C/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 4154882 RHBSKIAGHCMHAJ-VBEHJTROSA-N 340.339 4.261 30 40 EIEB C=CCn1c(SCC(=O)NC2CCCCCC2)nc2ccccc21 4485697 LIQPVQXDQHBALN-UHFFFAOYSA-N 343.496 4.153 30 40 EIEB N#Cc1ccc(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)cc1 12625249 CFRWUDDQRDUZFQ-UHFFFAOYSA-N 346.361 4.420 30 40 EIEB CCCCOC(=O)c1ccc2nc(/N=C(\O)C(F)(F)F)sc2c1 20411456 FKYNZRMEKLNLBV-UHFFFAOYSA-N 346.330 4.404 30 40 EIEB N#C[C@H](NC(=O)OCc1ccccc1)c1ccc(Cl)c(Cl)c1 96295512 DYZBXVFCIKHDQU-HNNXBMFYSA-N 335.190 4.484 30 40 EIEB C=COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103546828 BSHXXSFAHRWMFQ-UHFFFAOYSA-N 326.105 4.250 30 40 EIEB Cc1ccc(OCCn2c(C#N)cc(N)c2Cc2cccc(C)c2)cc1 225861706 LPQOVKOGCYSNST-UHFFFAOYSA-N 345.446 4.229 30 40 EIEB CCCC(=NOCC)C1=C(O)C[C@@H]([C@H]2CCCSC2)CC1=O 299888354 GGWHBJGBERXSLL-QWHCGFSZSA-N 325.474 4.113 30 40 EIEB C=CCNC(=O)c1cc(-c2ccc3ccccc3n2)nc2ccccc12 3072991 UJFNLHTVVGSVRD-UHFFFAOYSA-N 339.398 4.366 30 40 EIEB N#CCCn1c2ccccc2c2cc(I)ccc21 4797644 CNRZQUHXKUCNHR-UHFFFAOYSA-N 346.171 4.313 30 40 EIEB COc1ccccc1C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1 5638307 HWSSQCOUKPNOGU-UHFFFAOYSA-N 329.355 4.453 30 40 EIEB N#Cc1ccc(C(=O)Oc2ccc(OCc3ccccc3)cc2)cc1 7969629 IJCRVNUNNGONFM-UHFFFAOYSA-N 329.355 4.356 30 40 EIEB C=CCN1C(=O)/C(=C\c2ccc(OCC)c(Cl)c2)SC1=S 9234535 YFLCYYKQUIPDNU-UKTHLTGXSA-N 339.869 4.126 30 40 EIEB Cc1cc(NC(=O)c2sc3ccc(F)cc3c2C)n(CCC#N)n1 58245622 IHBLVIUJEYGONC-UHFFFAOYSA-N 342.399 4.020 30 40 EIEB N#C[C@H](C(=O)c1cscn1)c1nc(-c2ccc(Cl)cc2)cs1 103330485 OFQAORBHHZSJCS-LLVKDONJSA-N 345.836 4.410 30 40 EIEB OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 642882569 NNCPDSBTMVXWSL-UHFFFAOYSA-N 342.148 4.253 30 40 EIEB O=C1/C(=C/c2cccnc2)Oc2cc(OCc3ccc(F)cc3)ccc21 544069 ZUSLEKYLPUHYCE-JMIUGGIZSA-N 347.345 4.416 30 40 EIEB N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 6228529 BXQMCEPKLKNJSA-OEAKJJBVSA-N 332.403 4.137 30 40 EIEB N#CC1(NC(=O)CNc2ccccc2Oc2ccccc2)CCCCC1 9314804 QFXSXNOBUNMCMT-UHFFFAOYSA-N 349.434 4.233 30 40 EIEB COc1ccccc1-c1cc(-c2ccccc2)c(C#N)c(N)c1C#N 9519998 QBCXETKUYLYEIQ-UHFFFAOYSA-N 325.371 4.355 30 40 EIEB COc1ccc(N/C(S)=N\C23CC4CC(CC(C4)C2)C3)cc1OC 13819460 NESZUUSZWXHIBH-UHFFFAOYSA-N 346.496 4.370 30 40 EIEB CCc1cc(Oc2cccc(C#N)c2)nc(-c2ccc([N+](=O)[O-])cc2)n1 40155606 QQJFFDPOMVDTAP-UHFFFAOYSA-N 346.346 4.278 30 40 EIEB COc1ccc(C[C@@H](C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1 57525048 LABJGRYIBZFCQI-ZDUSSCGKSA-N 348.324 4.035 30 40 EIEB CCCCCCCCCCCCS(=O)(=O)NCc1ccccn1 100921878 BBFSRQQAONJAGH-UHFFFAOYSA-N 340.533 4.422 30 40 EIEB N#Cc1cc(NC(=O)[C@@H]2CCCC[C@H]2C(F)(F)F)nc2ccccc12 585114325 OXQCJNXBZPNAMU-ZIAGYGMSSA-N 347.340 4.414 30 40 EIEB O=C1N/C(=N/c2ccccc2)S[C@@H]1Cc1cccc2ccccc12 2473641 PZSWLMJYIYWZRQ-GOSISDBHSA-N 332.428 4.302 30 40 EIEB CCNC(=O)O/N=C(\C)c1sc(-c2ccc(Cl)cc2)nc1C 4085483 YEEQAINIFYGZHS-VXLYETTFSA-N 337.832 4.242 30 40 EIEB CC1(C)CCC[C@@](C)(C#CCN2CCC[C@@H](c3cccnc3)C2)O1 15276562 NUNVPUXDSPVZBU-CTNGQTDRSA-N 326.484 4.002 30 40 EIEB O=C1/C(=C/c2cnc(-c3ccccc3)nc2)CCc2cc(O)ccc21 65488240 LXZJYHNMTLIHKF-LICLKQGHSA-N 328.371 4.062 30 40 EIEB COc1ccc(N/N=C2\C(=O)N(c3ccccc3)c3ccccc32)cc1 100327213 ZTNYDCJKFFHMJC-ATJXCDBQSA-N 343.386 4.190 30 40 EIEB Cn1c(C(=O)[C@@H](C#N)C(=O)c2cccc(Cl)c2)cc2ccccc21 103590563 JMRFZXJTLPUIGX-HNNXBMFYSA-N 336.778 4.037 30 40 EIEB CC[C@H](C)Sc1nc(N)c(C#N)c(Cc2ccccc2Cl)n1 223665988 OKQJPMYSZRAJGK-JTQLQIEISA-N 332.860 4.065 30 40 EIEB COC(=O)c1cccc(-n2c(C)cc(/C=N/Nc3ccccc3)c2C)c1 408592149 XTUVTISUGXNSQU-HYARGMPZSA-N 347.418 4.327 30 40 EIEB CSc1ccccc1/N=C/c1ccc(N2CCOCC2)cc1C 409069616 WJSGKMUTMQBZNL-XSFVSMFZSA-N 326.465 4.304 30 40 EIEB COc1ccc(-c2nnc(SCC#N)n2[C@@H]2CCCC[C@@H]2C)cc1 2627118 YIPJRWVOQPIIRT-XJKSGUPXSA-N 342.468 4.321 30 40 EIEB CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1 6294206 ITBILPQPDBTQNN-GOSISDBHSA-N 335.403 4.065 30 40 EIEB C=CCNc1nc(-c2c(C(=O)OC)c(C)n(C(C)C)c2C)cs1 14102658 APLPPDGPUPIKLM-UHFFFAOYSA-N 333.457 4.194 30 40 EIEB Cc1ncsc1C(=O)/C=C/c1c(C)nn(-c2ccccc2)c1Cl 32912827 GRICLGGZYKKJTH-CMDGGOBGSA-N 343.839 4.495 30 40 EIEB CCCCCC[C@H](O)C[C@H]1O[C@@H]1CCCCCCCC(=O)OC 101099322 JTZNGIXLOGCDSA-RCCFBDPRSA-N 328.493 4.379 30 40 EIEB N#Cc1ccccc1CO/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 408590141 GFVQGNQBOZFYDK-MTJSOVHGSA-N 347.330 4.277 30 40 EIEB CSc1ccccc1/N=C/c1ccc(N2CCOCC2)c(F)c1 409130950 IXFYTYQIPUOIRP-DEDYPNTBSA-N 330.428 4.135 30 40 EIEB Cc1c(Cl)cccc1N/N=C(/C#N)C(=O)c1ccc(Cl)cc1 353299 GTQHXXSIALXMAH-QNGOZBTKSA-N 332.190 4.476 30 40 EIEB C=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccc1 6761238 BZECSDGWDJOEPN-UHFFFAOYSA-N 332.432 4.295 30 40 EIEB C=CCn1c(SCc2cn3cccc(C)c3n2)nc2ccccc21 6909017 OQFSSZWMMDNCJJ-UHFFFAOYSA-N 334.448 4.471 30 40 EIEB CC(C)c1nnc(SCc2ccc(C#N)cc2)n1Cc1ccco1 14093973 VGBOWKVWMKCXFY-UHFFFAOYSA-N 338.436 4.207 30 40 EIEB Cc1ccc(-c2c(C#N)c(N)nc(Sc3ccccc3)c2C#N)o1 20094525 OYRNGGIYQHAHFK-UHFFFAOYSA-N 332.388 4.127 30 40 EIEB COc1cccc(C[C@H](C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c1 57523295 ZMHHVDKGYJBXLO-CYBMUJFWSA-N 348.324 4.035 30 40 EIEB CC(C)(C#N)CCCNc1ccc(Cl)cc1C(=O)N1CCCC1 95410370 SYJXQXLMIDEZHB-UHFFFAOYSA-N 333.863 4.318 30 40 EIEB CN(C)c1ccc([C@H]2CC(=O)C=C(NCc3ccc(F)cc3)C2)cc1 100430355 LOZDDJJUOKBJQE-QGZVFWFLSA-N 338.426 4.012 30 40 EIEB C=CCOC(=O)/C=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 226257507 UZTGYFDELGLDDZ-VMPITWQZSA-N 333.727 4.251 30 40 EIEB CC/N=C1\S/C(=C\c2ccc(OC)c3ccccc23)C(=O)N1CC 408844248 CRNOQPAXVTUGSO-QTBWCZOLSA-N 340.448 4.161 30 40 EIEB CCOC(=O)c1c(/N=C/c2ccc([N+](=O)[O-])cc2)sc(C)c1C 60039 KKIVOESZKPPOJM-RQZCQDPDSA-N 332.381 4.200 30 40 EIEB CC1=CC[C@H](/C=N/Nc2nnc3c(n2)[nH]c2ccc(C)cc23)[C@@H](C)C1 4713006 YUJSQARWAWWGRC-UOSQKUFASA-N 334.427 4.205 30 40 EIEB CN(C(=O)CON=C1c2ccccc2-c2ccccc21)c1ccccc1 14354289 TVQGQSMABVUWFV-UHFFFAOYSA-N 342.398 4.099 30 40 EIEB CC[C@@H](C(=O)NCC#Cc1cccc(C(F)(F)F)c1)c1ccccc1 32904669 OUJHAKIEUGJHBL-GOSISDBHSA-N 345.364 4.367 30 40 EIEB N#Cc1ccc(NC(=O)N(Cc2ccco2)Cc2ccccc2O)cc1 47333855 VWKSIFZJLFAMMP-UHFFFAOYSA-N 347.374 4.091 30 40 EIEB C[C@@H](N[C@H](C)c1ccc2ccccc2c1)C(=O)Nc1sccc1C#N 57347545 GIJKVSKWOBCCHS-ZIAGYGMSSA-N 349.459 4.451 30 40 EIEB COc1cccc(/N=C/c2cc(Br)c(N3CCCC3)o2)c1 59249568 MHSRVKOPKBAGHQ-WOJGMQOQSA-N 349.228 4.402 30 40 EIEB CC(C)C1=C(O)C2=CC(=O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O 68564926 SQVFZTKEIBMQQZ-AZUAARDMSA-N 330.424 4.191 30 40 EIEB CCCCCCC[C@@H](C)NCCOC(=O)c1ccc([N+](=O)[O-])cc1 104101775 DVIQWKPUKLPEKC-OAHLLOKOSA-N 336.432 4.090 30 40 EIEB S=C(N/N=C/c1ccc2c3c(cccc13)CC2)Nc1ccccc1 408845601 YJJWTPHDMNLYSD-FYJGNVAPSA-N 331.444 4.259 30 40 EIEB O=C1CCCC2=C1C(c1c[nH]c3ccccc13)C1=C(CCCC1=O)O2 408899618 VDDHCQDAQKUPCH-UHFFFAOYSA-N 333.387 4.296 30 40 EIEB C=CCn1c(C)cc(C(=O)CSc2ncnc3sccc23)c1C 6115394 SWUFTTYKISGHHJ-UHFFFAOYSA-N 343.477 4.271 30 40 EIEB C[C@H](C(=O)Nc1cccc(C#N)c1)N(C)c1ccc2ccccc2c1 7493994 QHBWBILKGADNBE-OAHLLOKOSA-N 329.403 4.175 30 40 EIEB C=CCn1c(C)c(Cc2cccc(C)c2)c(=O)n2c3ccccc3nc12 9262080 ONTCLBWYJNSAKE-UHFFFAOYSA-N 343.430 4.043 30 40 EIEB CN(CN(C)/N=C\c1ccccc1Cl)/N=C\c1ccccc1Cl 17352792 LOMQKLYGQGGVGQ-ACXSEBCSSA-N 349.265 4.183 30 40 EIEB Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N(C)C)o3)o2)c1 33027196 OGWLMOCXZFYIHP-UHFFFAOYSA-N 337.379 4.068 30 40 EIEB N#C[C@H](C(=O)c1csc(-c2cccc(Cl)c2)n1)c1ccccn1 49457192 WQKAKCPBCXKLSD-ZDUSSCGKSA-N 339.807 4.349 30 40 EIEB Cc1cc(=O)oc2cc(/N=C(\O)N(C)[C@@H](C)c3ccccc3)ccc12 82103372 DFBZTFMMINOVOR-AWEZNQCLSA-N 336.391 4.340 30 40 EIEB C=CCOc1ccc(C(=O)NCCSCc2ccccc2F)cc1 219639685 SVGNIFMSFBBANI-UHFFFAOYSA-N 345.439 4.054 30 40 EIEB C=CCOc1cccc(NC(=S)NCc2cccc(OCC)c2)c1 225440569 BZJMCUZXAZNQLP-UHFFFAOYSA-N 342.464 4.137 30 40 EIEB CCCOC1(C(=O)Nc2ccc(OC(C)C)c(C#N)c2)CCCC1 225850611 WMZVOUIJPIYBPV-UHFFFAOYSA-N 330.428 4.023 30 40 EIEB C=CCn1c(C)c(/C=C2\SC(=S)N(CC)C2=O)c2ccccc21 409005842 GQRHNFBMMFIEPH-WJDWOHSUSA-N 342.489 4.357 30 40 EIEB N#Cc1cc2c(-c3ccccc3)nc(N)n2nc1-c1ccc(Cl)cc1 1548338219 JOISIFIOTXWPQL-UHFFFAOYSA-N 345.793 4.171 30 40 EIEB O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2cccc3c2N1CCC3 12406253 ZHIIVHHOOTYDNW-PXLXIMEGSA-N 330.309 4.119 30 40 EIEB COc1ccc(/C=C/C(=O)c2cc(C)ccc2C)c(OC)c1OC 12911075 SWWBCGMNDYKPHW-CSKARUKUSA-N 326.392 4.225 30 40 EIEB N#C[C@]12CCCC[C@@H]1C[C@H]1CCCC[C@@]1(C#N)N2Cc1cccnc1 36003818 CQUGUAYZDBOGML-NCYKPQTJSA-N 334.467 4.192 30 40 EIEB C[C@@H](Oc1cccc(Cl)c1Cl)C(=O)[C@@H](C#N)c1ccccn1 49458302 MZOULNMRDHBRFX-MNOVXSKESA-N 335.190 4.032 30 40 EIEB C=CCOc1ccc(NC(=O)c2ccc(Br)cc2)cc1 78540011 OLIUJKOHNGNHEG-UHFFFAOYSA-N 332.197 4.266 30 40 EIEB CCCCCCCCCNC(=O)C(=O)Nc1ccc(C)c(Cl)c1 105677323 PZBVTHKPWWVLEU-UHFFFAOYSA-N 338.879 4.454 30 40 EIEB Cc1ccccc1CSc1nc(N)c(C#N)c(Cc2ccccc2)n1 223664942 CZMZRASGNYKRSF-UHFFFAOYSA-N 346.459 4.122 30 40 EIEB CCc1nnc([C@@H]2C(=N)S/C(=C\C=C\c3ccccc3)C2=O)s1 409337024 SKWDVMNGXOVYNO-YFQKUQGVSA-N 341.461 4.075 30 40 EIEB CC1(C)CC(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)C1 1104967 KBGOBYABPJHCAJ-UHFFFAOYSA-N 339.347 4.196 30 40 EIEB CN(C)c1ccc(/C=C2/CCC/C(=C(/O)C(F)(F)F)C2=O)cc1 4663648 NDHYTYCZKIARRD-PFJIKTSPSA-N 325.330 4.263 30 40 EIEB Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)c1cccc([N+](=O)[O-])c1 7740607 WVOLRSWLTOIPKI-BQYQJAHWSA-N 347.802 4.305 30 40 EIEB N#Cc1csc(C(=O)Nc2ccc3nc(-c4ccco4)[nH]c3c2)c1 84281410 WYMGIJQWGIKZTL-UHFFFAOYSA-N 334.360 4.008 30 40 EIEB CC[C@@H](C)/N=C(\C)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 100370484 UCXVWNRHOYZZFK-CVZTXRPJSA-N 334.419 4.304 30 40 EIEB F[C@H](C(F)(F)F)C(F)(F)COC(F)(F)[C@@H](F)C(F)(F)F 103537936 GQQWJNYJEIXIED-HRFVKAFMSA-N 332.084 4.032 30 40 EIEB N#CC1(CCCSc2ncc(-c3ccc(F)cc3)[nH]2)CCOCC1 252491839 LWKHLMSZSJATRA-UHFFFAOYSA-N 345.443 4.408 30 40 EIEB Cc1c(Nc2nccc(Oc3cccc(C#N)c3)n2)cnn1CC(C)C 1559143414 WZTUGWYPZJAAJX-UHFFFAOYSA-N 348.410 4.045 30 40 EIEB O=C(c1ccc(/N=C/c2c(O)cccc2Cl)cc1)N1CCCCC1 62677 PCZLPQKLLBWURK-FYJGNVAPSA-N 342.826 4.422 30 40 EIEB Cc1cccc(OCCC(=O)[C@H](C#N)c2nc3ccccc3s2)c1 2624752 RBVWOASMJWUJLC-HNNXBMFYSA-N 336.416 4.250 30 40 EIEB C/C(=N/Nc1nnc(Nc2ccccc2Cl)s1)c1ccccn1 4105286 LFQYVEKIPOWWHT-GRSHGNNSSA-N 344.831 4.166 30 40 EIEB COc1cc(C#N)cc(Cl)c1OCc1nc2ccccc2s1 6126789 JWFSCVFWWVRXLM-UHFFFAOYSA-N 330.796 4.409 30 40 EIEB CCOc1ccc([C@H]2C(C(C)=O)=C(C)Nc3nc4ccccc4n32)cc1 13639977 AOBVQUOXYCCMSZ-FQEVSTJZSA-N 347.418 4.313 30 40 EIEB C=CCOc1ccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1 22527660 SLMGCMXWCZHXJZ-CYBMUJFWSA-N 331.799 4.311 30 40 EIEB Cc1nc(-c2ccc([C@H](C)NC(=O)C3(C#N)CCCC3)cc2)cs1 30229936 RKIGPYFSOLTCPZ-ZDUSSCGKSA-N 339.464 4.380 30 40 EIEB N#CCCN(Cc1ccco1)C(=O)c1ccc(Oc2cccnc2)cc1 58215093 IPURLTSNZCLVJE-UHFFFAOYSA-N 347.374 4.023 30 40 EIEB C[C@@H]1SCCN(C(=O)Nc2ccccc2SC[C@H](C)C#N)[C@H]1C 106856495 DHUHGLGMFTXGFN-RDBSUJKOSA-N 349.525 4.296 30 40 EIEB CN(C)c1ccc(/N=C\c2cccn2-c2ccc(N(C)C)cc2)cc1 408955565 XRTBYGKHAHNUKQ-JWGURIENSA-N 332.451 4.360 30 40 EIEB Cc1ccc(S(=O)(=O)/C=C/C(=O)c2ccc3ccccc3c2)cc1 1859267 HRUFVJXAHGDVEG-OUKQBFOZSA-N 336.412 4.319 30 40 EIEB COc1cc(/C=C\C(=O)c2ccc(Cl)cc2)cc(OC)c1OC 4462168 IQAPXEUYWKSSTF-WTKPLQERSA-N 332.783 4.262 30 40 EIEB biogenic N#Cc1ccccc1NCC(=O)Nc1ccc(Oc2ccccc2)cc1 5689529 LTHTYTOCEDQNNE-UHFFFAOYSA-N 343.386 4.401 30 40 EIEB CCN/C(S)=C(/C(=O)c1ccc([C@H](C)CC)cc1)[n+]1ccccc1 6440174 QQTRPMGPPYQZDU-OAHLLOKOSA-O 341.500 4.036 30 40 EIEB COCc1cc(C)nc(N/N=C\c2ccc(Cl)c(Cl)c2)c1C#N 33706830 ISSQCGFLFDKWDN-ZBKNUEDVSA-N 349.221 4.161 30 40 EIEB CCCCCCCCCC(=O)Oc1cccc(N2C(=O)CCC2=O)c1 102063154 NCSSTTKPAXQMAG-UHFFFAOYSA-N 345.439 4.386 30 40 EIEB COc1ccc2c(c1)N(C)/C(=C/C=C1\Oc3ccccc3C1=O)S2 334157177 FQPPZIAKRQRGSZ-MNNYPJOBSA-N 337.400 4.238 30 40 EIEB CC1=NOC(=O)/C1=C/c1ccc(OCc2ccccc2)c(Cl)c1 408944800 VHZNPPFWTRNXBX-OQLLNIDSSA-N 327.767 4.235 30 40 EIEB Cc1cc(Br)ccc1/N=C\c1cccc([N+](=O)[O-])c1O 409067285 OTBCKIGQCVJPOL-PXNMLYILSA-N 335.157 4.122 30 40 EIEB CC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CCC#N 4932160 ZJYQNCMNLUHMCZ-UHFFFAOYSA-N 339.370 4.050 30 40 EIEB CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)c1ccc(C#N)cc1 5578885 VHFYJBDIDQVWPP-QOCHGBHMSA-N 349.459 4.082 30 40 EIEB N#C/N=C(\Nc1ccccc1)SCC(=O)c1ccc(Cl)cc1 12376704 FHGLNWDZGBLMAC-UHFFFAOYSA-N 329.812 4.205 30 40 EIEB C=C(C)CNC(=S)N1CCc2sccc2[C@@H]1c1ccccc1 52600521 ODZFKEXOQKGUGT-KRWDZBQOSA-N 328.506 4.146 30 40 EIEB COc1ccc(CN2CCCCC[C@H]2c2c(C)n[nH]c2C)cc1C#N 95452683 BPPIQEKEIPXBJU-SFHVURJKSA-N 338.455 4.024 30 40 EIEB CC1(C)CC(=O)C(=NNc2ccc(SC(F)(F)F)cc2)C(=O)C1 1454680 DIBBVAWACFTUOF-UHFFFAOYSA-N 344.358 4.025 30 40 EIEB CSc1ccc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc1 2586916 LTYYGQXXOUFRAH-BOPFTXTBSA-N 326.450 4.212 30 40 EIEB N#Cc1ccc(C(=O)Oc2ccc(Cl)cc2Br)cc1 7058640 BINRLPZKTGXQIN-UHFFFAOYSA-N 336.572 4.193 30 40 EIEB COc1cccc(/C=C/C(=O)c2cc(Cl)c(OC)cc2OC)c1 12999060 LAIQEPCXPAQPDY-BQYQJAHWSA-N 332.783 4.262 30 40 EIEB Cc1c(C#N)c(N)nc2c3c(sc12)N=C(O)C[C@H]3c1ccccc1 20029519 SVSTYSYPFVAERR-NSHDSACASA-N 334.404 4.182 30 40 EIEB CCn1cc(/C=C2\Oc3c(ccc(O)c3C)C2=O)c2cc(OC)ccc21 26439506 UDDOICKRMDJBMR-OCKHKDLRSA-N 349.386 4.300 30 40 EIEB O=[N+]([O-])c1cc(Cl)cc(/C=N/Nc2cccc(Cl)c2)c1O 38176068 HHWZOXALYKSWIV-FRKPEAEDSA-N 326.139 4.053 30 40 EIEB O=C(c1cccc(F)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 101474165 VHFIPHFHCVPECR-UHFFFAOYSA-N 342.132 4.477 30 40 EIEB N#C[C@@H](C(=O)c1ccc(Cl)c(F)c1)c1ccc(C(F)(F)F)cn1 161900607 WPAFSMBQSHMEOG-SNVBAGLBSA-N 342.679 4.383 30 40 EIEB COc1cc(Cl)c(/C=N/Nc2nc3ccccc3s2)cc1OC 408591156 RQQMEPOQFHPUBQ-GIJQJNRQSA-N 347.827 4.413 30 40 EIEB CC1=NOC(=O)/C1=C/c1cc(Cl)ccc1OCc1ccc(F)cc1 408934360 AHQCFYXDXUXCFD-CXUHLZMHSA-N 345.757 4.374 30 40 EIEB O=C1N/C(=N/C2CCCC2)S/C1=C\c1cccc(C(F)(F)F)c1 2649001 YWKOEXPGWXBSLT-LCYFTJDESA-N 340.370 4.208 30 40 EIEB C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1 3881631 AOYBIWCQSGSYJF-DEPCRRQNSA-N 328.452 4.037 30 40 EIEB biogenic 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 4217347 NUSUWEUUEXDJDY-CMYFSFSVSA-N 342.479 4.149 30 40 EIEB biogenic,in-vitro COc1ccccc1/N=C1/NC(=O)/C(=C/c2ccccc2Cl)S1 7276539 GVMAJOCNGVCIPE-GDNBJRDFSA-N 344.823 4.240 30 40 EIEB C=CCOc1cccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)c1 14783758 DNIWFUMKEFUBIB-ZDUSSCGKSA-N 331.799 4.311 30 40 EIEB N#CCOc1ccc(NC(=O)c2[nH]c3ccc(F)cc3c2Cl)cc1 40553432 YDDMMYCTZJYCQV-UHFFFAOYSA-N 343.745 4.115 30 40 EIEB COCc1c(C(=O)N(C)c2cccc(C#N)c2)sc2ccccc12 69700763 VCERCCZKDLKRPS-UHFFFAOYSA-N 336.416 4.196 30 40 EIEB COc1ccc(Oc2c(N)cc(C#N)n2Cc2ccccc2C)cc1 225884585 AFQHJGJNUBHTQR-UHFFFAOYSA-N 333.391 4.100 30 40 EIEB Cc1ccc(C(=O)Nc2ccc3nc(SCC#N)sc3c2)cc1 408749576 HQQIWRBVRYWBTJ-UHFFFAOYSA-N 339.445 4.473 30 40 EIEB CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(=CB1OC(C)(C)C(C)(C)O1)C2 1535640443 JPEHIYFQBVVDEI-GJZGRUSLSA-N 349.280 4.106 30 40 EIEB C[C@H]1O[C@@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1=O 1685945 OMXRCYBPUAQSEN-NGESLJTNSA-N 342.479 4.245 30 40 EIEB COc1ccc(/C=C/C(=O)c2ccc(OC(F)F)cc2)cc1OC 4082936 HCGSXADMYXDXJC-YCRREMRBSA-N 334.318 4.201 30 40 EIEB biogenic C[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(CC#N)cc1 13709094 KAVSESLHWCCVGW-OAHLLOKOSA-N 330.387 4.312 30 40 EIEB Cc1cc(/C=N\NC(=S)Nc2ccccc2)c(C)n1-c1ccccc1 16268629 UTCDYVXGOQAHGW-STZFKDTASA-N 348.475 4.415 30 40 EIEB N#Cc1cccc(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)c1 22021075 XZJGHPRMTQEAMU-UHFFFAOYSA-N 334.375 4.242 30 40 EIEB C=C(C)c1nc(C#N)c(N/N=C\c2ccc(OCCC(C)C)cc2)o1 31829602 RYXYGRRUGUOTLO-MTJSOVHGSA-N 338.411 4.450 30 40 EIEB CCOc1cc(C#N)ccc1OCc1cccc(Br)c1 42270698 MFXOAZSAPGRMPB-UHFFFAOYSA-N 332.197 4.298 30 40 EIEB Cc1ccc(/N=C\c2ccc(OCC(=O)NCc3ccco3)cc2)cc1 100138580 HIYMAWJWAIIQHQ-XKZIYDEJSA-N 348.402 4.034 30 40 EIEB C=CCN(CC=C)C(=S)Nc1cc2ccncc2c2ncccc12 408977174 UQUKBUSGJGPSLD-UHFFFAOYSA-N 334.448 4.154 30 40 EIEB C=CCSc1nnc(Cc2ccccc2)n1-c1ccc(OC)cc1 409088296 KUDNSIWGQNLLFO-UHFFFAOYSA-N 337.448 4.145 30 40 EIEB C=CCn1c(SC)nc2sc3c(c2c1=O)CCc1ccccc1-3 506725 JKBPVGUQWHHOIG-UHFFFAOYSA-N 340.473 4.132 30 40 EIEB aggregator N#Cc1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1 3224982 RLIIQZRUQURHTC-UHFFFAOYSA-N 331.400 4.033 30 40 EIEB Cc1cccc[n+]1CC(=O)N1c2ccccc2Sc2ccccc21 4129516 FUBGQVCXNUFRPI-UHFFFAOYSA-N 333.436 4.112 30 40 EIEB CCCCCC(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C)C2 6635083 VZDNXRUKHUDTIV-LLVKDONJSA-N 349.525 4.138 30 40 EIEB O=C1/C(=N\Nc2ccc(Br)cc2)Sc2ccccc21 8381902 FBWQDRBBGCPOKK-SAPNQHFASA-N 333.210 4.163 30 40 EIEB COc1ccc(C(=O)/C=C/c2cc(C)c(C)cc2C)cc1CC(=O)O 12798052 OENNWUCDWKBMGK-FNORWQNLSA-N 338.403 4.144 30 40 EIEB N#Cc1nc(-c2ccccc2)oc1N/N=C/c1c(F)cccc1Cl 27061878 NEZHYSMVRIAGDI-UFFVCSGVSA-N 340.745 4.452 30 40 EIEB CC(C)(C)OC(=O)n1cc(C=O)c2cc(C#N)c(C(F)(F)F)cc21 71788968 AMWSIEOMRUFPNO-UHFFFAOYSA-N 338.285 4.127 30 40 EIEB COc1cccc(/C=C/C(=O)c2ccc(Br)cc2)c1O 72333014 OLGVNBMZTTZEGT-JXMROGBWSA-N 333.181 4.059 30 40 EIEB CN(C)c1ccc(-n2cccc2/C=N\c2ccc3c(c2)OCO3)cc1 101800540 NIRNYNGGMAYAIT-BKUYFWCQSA-N 333.391 4.023 30 40 EIEB CCn1c(=O)c(/C=N/c2ccc(Cl)cc2)c(O)c2ccccc21 103461959 NVOBKBZYSBMASG-RGVLZGJSSA-N 326.783 4.131 30 40 EIEB COc1ccc(NC(=O)C2(c3ccccc3)CCCCC2)c(C#N)c1 225756014 FBPVHKDJDWUQCF-UHFFFAOYSA-N 334.419 4.407 30 40 EIEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@@H]4[C@@H]3CC[C@@]21C 263603665 NTTYSUJKAQHXOA-GLEROWTQSA-N 332.871 4.059 30 40 EIEB CC[C@H](CCO)/N=C(/O)C(C)(C)c1csc(-c2cccs2)n1 330032262 KFNXEYDTYSSGDU-LLVKDONJSA-N 338.498 4.267 30 40 EIEB COC(=O)c1ccc(-n2c(C)cc(/C=N/c3cccc(O)c3)c2C)cc1 408744542 YLXWMFHOEQXRAI-LPYMAVHISA-N 348.402 4.337 30 40 EIEB Cc1sc(/N=C/c2cc(Br)ccc2O)c(C#N)c1C 59340 IEGLUYQXIVWKGV-REZTVBANSA-N 335.226 4.455 30 40 EIEB CCOC(=O)c1sc(NC(=O)c2cccc(Cl)c2)c(C#N)c1C 1965027 JWIIEODYNJFTSN-UHFFFAOYSA-N 348.811 4.011 30 40 EIEB N#Cc1ccc(NC(=O)COc2ccccc2-c2ccccc2)cc1 6549698 LWGXJJGIWZVCCL-UHFFFAOYSA-N 328.371 4.243 30 40 EIEB C=CCOc1ccc(NC(=O)[C@H](CC)Oc2ccccc2OC)cc1 8496707 IGYJFAQXWVGQCZ-KRWDZBQOSA-N 341.407 4.056 30 40 EIEB N#CCCn1cc(C(=O)CN2CCCc3ccccc32)c2ccccc21 12522238 DFRJBYWUBINFIK-UHFFFAOYSA-N 343.430 4.190 30 40 EIEB CC1=NN(CCC#N)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2)o1 13915018 PLMVROSTQGWMJS-WJDWOHSUSA-N 339.782 4.115 30 40 EIEB CCCCCCCCN1C(=O)c2[nH]nc(C)c2[C@@H]1c1ccc(O)cc1 101474137 VCVKHYZTYGCUFI-IBGZPJMESA-N 341.455 4.329 30 40 EIEB COc1ccc(CN/N=C(\C)c2ccc3c(c2)CCCC3)cc1OC 216059431 ZPGZPGBENWZTRP-HZHRSRAPSA-N 338.451 4.096 30 40 EIEB C#CCOc1ccc2ccccc2c1/C=N\Nc1ccc([N+](=O)[O-])cc1 408911072 MTCDGEKJEGLIOD-STZFKDTASA-N 345.358 4.206 30 40 EIEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccc(Br)cn1)C2 467403 JFRVHPDRVYPLSL-BDJLRTHQSA-N 335.245 4.165 30 40 EIEB Cc1c(-c2ccc(C#N)cc2)oc2ccc(Br)cc2c1=O 3324764 YNDBMSZJEWZZLU-UHFFFAOYSA-N 340.176 4.403 30 40 EIEB Cc1nc(SCC(=O)Nc2cccc(Cl)c2)c(C#N)c(C)c1C 5172633 GHJSEOKUNWXKOJ-UHFFFAOYSA-N 345.855 4.263 30 40 EIEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)C(F)(F)F)c2C#N)C1 5383752 YYIRYYSOZKFFDF-QMMMGPOBSA-N 330.375 4.272 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C2\CCC[C@H]3CCCC[C@H]23)c([N+](=O)[O-])c1 5733751 QXHASNYQLHTHPM-ZGIUCTRXSA-N 332.360 4.261 30 40 EIEB N#CCc1ccc(NC(=O)COc2c(Cl)cccc2Cl)cc1 7835047 UDJMCXBPRMUVDP-UHFFFAOYSA-N 335.190 4.077 30 40 EIEB N#Cc1ccc(/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc1 12786968 BARXQYGRXFDEHI-CHHVJCJISA-N 343.169 4.210 30 40 EIEB CC[C@H](Nc1ccc(C#N)cc1[N+](=O)[O-])c1nc(-c2ccccc2)c[nH]1 95460563 SQJPPLVBBYXUIG-HNNXBMFYSA-N 347.378 4.420 30 40 EIEB CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2CN/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C 100363298 ZXGQKKRELFYMDK-RVWRTOCRSA-N 343.511 4.127 30 40 EIEB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1ccc(CC#N)cc1 223689054 PNRZPCRHBHOVLA-NRFANRHFSA-N 348.446 4.428 30 40 EIEB COc1ccc2c(c1)N(C)/C(=C/C=C1/Oc3ccccc3C1=O)S2 334157176 FQPPZIAKRQRGSZ-JBQBYQKISA-N 337.400 4.238 30 40 EIEB CCCCCCCCCCNC(=O)C(=O)Nc1ccc(CC)cc1 408709151 PBYMXDBWZPVRGG-UHFFFAOYSA-N 332.488 4.444 30 40 EIEB O=C1C=C(Nc2ccc(Br)cc2)C[C@H](c2ccco2)C1 408751312 CVZIXYYXXFVDMP-NSHDSACASA-N 332.197 4.485 30 40 EIEB CCOc1ccc(N=C2NC(=O)/C(=C\c3ccsc3)S2)cc1 408950912 GTDJXPZBLGAALD-NTEUORMPSA-N 330.434 4.038 30 40 EIEB CC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2142 DJPZSBANTAQNFN-OLGWUGKESA-N 330.468 4.450 30 40 EIEB biogenic,in-vitro CCOC(=O)c1ccccc1CSc1nc(C)cc(C)c1C#N 293618 UPOYRNWONYQJEH-UHFFFAOYSA-N 326.421 4.039 30 40 EIEB C=CC[N+]1(CCOC(=O)[C@H](c2ccccc2)[C@@H]2C=CCC2)CCCC1 1712598 JGKCDBJFFZMFPO-NHCUHLMSSA-N 340.487 4.076 30 40 EIEB C=CC[C@@H](O)C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)(C)c1ccccc1 5765945 CTDYISXJJBJSFO-GDAAHCPNSA-N 330.468 4.249 30 40 EIEB N#CCc1nc(-c2ccc(Cl)cc2)c(NC(=O)c2ccco2)s1 8917128 NVVUHGGOWHQVCV-UHFFFAOYSA-N 343.795 4.375 30 40 EIEB N#Cc1c(N)nc2c(c1-c1cc([N+](=O)[O-])ccc1Cl)CCCCC2 20328696 AHVZWEVREOTXKU-UHFFFAOYSA-N 342.786 4.033 30 40 EIEB N#Cc1nc(Cc2cccs2)oc1NCc1ccccc1Cl 35672362 AXINAEFJDVSUSS-UHFFFAOYSA-N 329.812 4.464 30 40 EIEB C=CCOc1ccc(CN(C)C(=O)c2ccc(-c3cnco3)cc2)cc1 47609039 STYOPPLISTVXQI-UHFFFAOYSA-N 348.402 4.179 30 40 EIEB C=CCCC(=O)N1CCC[C@H](c2nc3ccccc3n2C(C)C)C1 72283720 KUNJTLJBVUBAPG-INIZCTEOSA-N 325.456 4.289 30 40 EIEB C=CCSc1ccccc1C(=O)Nc1nnc(SCC)s1 223011713 RNMGPAHIVAIKCN-UHFFFAOYSA-N 337.495 4.181 30 40 EIEB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1ccccc1Cl 408738570 SJSLCPQJKVLPTF-NMONLQQWSA-N 340.810 4.025 30 40 EIEB O=C(O)c1ccc(COc2c(Cl)cc(Cl)cc2/C=N/O)cc1 409068326 RXJNKXZIQWJBAX-CNHKJKLMSA-N 340.162 4.079 30 40 EIEB CC(C)c1ccc(C(=O)N2CCC(c3ccc(C#N)cn3)CC2)cc1 585128234 WRTBODACBIILTO-UHFFFAOYSA-N 333.435 4.096 30 40 EIEB N#Cc1c(NC(=O)COc2cccc(Cl)c2)sc2c1CCCC2 141578 AKQKUXGOQHMRKJ-UHFFFAOYSA-N 346.839 4.169 30 40 EIEB CCCc1ccc(C#N)c(SCC(=O)Nc2ccc(CC)cc2)n1 367209 BQSGRILRFPJLNG-UHFFFAOYSA-N 339.464 4.199 30 40 EIEB N#Cc1ccccc1OCC(=O)Nc1ccccc1Cc1ccccc1 4846947 WXRFNGFVCNEKDL-UHFFFAOYSA-N 342.398 4.167 30 40 EIEB Cc1cc(N2CCCC2)c(F)cc1/C=N/c1ccc(C(=O)O)cc1C 6236043 YXVMTKZCKHNFDD-WSDLNYQXSA-N 340.398 4.492 30 40 EIEB COc1ccccc1NC(=S)N/N=C/C(Cl)=C/c1ccccc1 7013970 PSNMXIYIUUIFDN-CFTDAYSMSA-N 345.855 4.247 30 40 EIEB CCOc1ccc([C@H]2CCCN2C(=O)/C=C/c2ccc(C#N)cc2)cc1 12976801 SNNPBFDMPRSULK-ZGQNHIEXSA-N 346.430 4.334 30 40 EIEB COc1ccc(C(=O)/C=C/c2ccc(Cl)nc2Cl)cc1OC 97102589 ORPZSQDSAHMKIK-ZZXKWVIFSA-N 338.190 4.302 30 40 EIEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(F)cc1 409407250 SVRPBEDUZXPPDX-UHFFFAOYSA-N 343.361 4.085 30 40 EIEB COc1ccc(/C=N/c2ccc(OC(F)(F)F)cc2)cc1OC 45811 VTZAUUWDYATFOJ-KEBDBYFISA-N 325.286 4.353 30 40 EIEB CCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F 2747081 BVGLNEFMKSMXIG-UHFFFAOYSA-N 325.268 4.296 30 40 EIEB biogenic Fc1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c(F)c1 5506183 NKJVUSGQLQMUJK-IGCPIRJNSA-N 335.663 4.478 30 40 EIEB C=C(C)COc1ccc(-c2n[nH]cc2-c2ccccc2OC)c(O)c1 18182236 HUSXCUQXZQVPSX-UHFFFAOYSA-N 336.391 4.413 30 40 EIEB N#Cc1ccsc1NC(=O)[C@H]1C[C@H]1c1ccccc1C(F)(F)F 84502127 NXPCCEHZZJGEPA-RYUDHWBXSA-N 336.338 4.381 30 40 EIEB N#CCCCOc1cccnc1NCc1ccc(Br)cc1 97094789 BQEPRPYODYPWTH-UHFFFAOYSA-N 346.228 4.139 30 40 EIEB C=CCN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1 224701618 GHDLFNGUJWMIAZ-UHFFFAOYSA-N 335.856 4.338 30 40 EIEB CCOc1ccc(NC(=O)C(CC(C)C)(CC(C)C)OC)cc1C#N 225798577 FCJFMDFPNIGFMW-UHFFFAOYSA-N 346.471 4.373 30 40 EIEB CC[C@H](C)Oc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1 408590095 GAXKVYUEZBBSQX-BXUJETTOSA-N 328.368 4.323 30 40 EIEB C=CCOc1ccc(/C=C2\SC(=S)N(C(C)(C)C)C2=O)cc1 5372111 XTECRJKZOPOUSZ-KAMYIIQDSA-N 333.478 4.251 30 40 EIEB N#Cc1cccc(NC(=O)c2ccccc2SC[C@@H]2CCCO2)c1 7921100 SKDWKWMXYHZUOP-INIZCTEOSA-N 338.432 4.082 30 40 EIEB Cc1nc(COC(=O)c2ccccc2-c2ccccc2C#N)cs1 9548907 BZIBABGKTBYKLU-UHFFFAOYSA-N 334.400 4.347 30 40 EIEB CC(C)Oc1ccccc1CC(=O)[C@@H](C#N)c1nc2ccccc2o1 69922390 CWTRJLKLDHABIE-OAHLLOKOSA-N 334.375 4.034 30 40 EIEB C=CC/C(C#C[Si](C)(C)C)=C(\C#CC(=O)OCC)[Si](C)(C)C 197882144 XVJSPNYBBFOJPA-MSUUIHNZSA-N 332.592 4.184 30 40 EIEB COC(=O)c1cccc(/N=C/c2ccc(N3CCCC3)cc2C)c1C 408961935 VSTINIIHHNPJHT-HYARGMPZSA-N 336.435 4.441 30 40 EIEB Cc1nn(C)c(Nc2ccccc2)c1/N=C/c1ccc([N+](=O)[O-])cc1 3466674 XTBKDDAYGLNLPA-XDHOZWIPSA-N 335.367 4.131 30 40 EIEB N#Cc1ccc(COC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1 5359322 WNWAYIZQQKZHOV-UHFFFAOYSA-N 341.581 4.270 30 40 EIEB Cc1ccc(-c2nnc(S)n2/N=C\c2ccccc2Cl)cc1 6032897 ARSNTVPNZSVQCJ-ZDLGFXPLSA-N 328.828 4.078 30 40 EIEB CCc1ccccc1/N=C1/NC(=O)/C(=C/c2cccc(F)c2)S1 6871094 KXLRACZHZJXOQM-WJDWOHSUSA-N 326.396 4.280 30 40 EIEB CC[C@@H]1S/C(=N\N=C\c2c3ccccc3cc3ccccc23)NC1=O 6996111 AGUYRBQUTLKJCE-IUOVYFEOSA-N 347.443 4.325 30 40 EIEB O=C(O)CSc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1F 12926747 AUUVPANGEYYLIL-XVNBXDOJSA-N 334.343 4.038 30 40 EIEB CCOc1cc(/C=N/NCc2ccccc2OC)ccc1OC(C)C 20763142 IWDLCCZVDBOWRL-FYJGNVAPSA-N 342.439 4.005 30 40 EIEB O=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCCCC2)c1ccccc1 27028148 HNHARXHXQWROCQ-UHFFFAOYSA-N 349.429 4.191 30 40 EIEB CCOc1ccc(/C=C2/CCc3cc(OC)ccc3C2=O)cc1OC 33827741 UMHPOZBAQCMRPD-WJDWOHSUSA-N 338.403 4.315 30 40 EIEB Cc1c(C(=O)N(C)c2cc(C#N)c3ccccc3n2)oc2ccccc12 75141135 QOAXWLBCYFPCHM-UHFFFAOYSA-N 341.370 4.438 30 40 EIEB CC(=O)Nc1cccc(NC(=O)Nc2ccc(C(C)(C)C#N)cc2)c1 79101349 FMDMUXAFMBYDBD-UHFFFAOYSA-N 336.395 4.090 30 40 EIEB Cc1cc(Br)ccc1/N=C\c1cc([N+](=O)[O-])ccc1O 83295924 RVZKKSPTPFTSIG-PXNMLYILSA-N 335.157 4.122 30 40 EIEB CCOc1cc(/C=C/C(=O)c2ccnc(Cl)c2)cc(Cl)c1O 95468051 XJRCFRWUTFCXGH-ONEGZZNKSA-N 338.190 4.389 30 40 EIEB CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccccc1 103087392 PTEOTLMOIZESGP-WOOAAIBNSA-N 349.430 4.217 30 40 EIEB O=C1C=Cc2ccccc2/C1=N\Nc1ccc(SC(F)F)cc1 103429383 NQPMEBPUUFCCJP-LTGZKZEYSA-N 330.359 4.413 30 40 EIEB Cc1[nH]c2ccccc2c1/C=C1\SC(=N)[C@@H](c2nccs2)C1=O 108016286 NWYPZMWERBAODU-QFYJTSQWSA-N 339.445 4.351 30 40 EIEB CCCCOc1ccc(NC(=O)[C@]2(OC)CCC[C@@H](C)C2)cc1C#N 225808818 WIEDTDMMSOKXIG-QRWLVFNGSA-N 344.455 4.271 30 40 EIEB CCCCCCOc1cc(/C=C2/C(=O)ON=C2C)ccc1OCC 408981214 AENQZBUCAWEDHW-FOWTUZBSSA-N 331.412 4.361 30 40 EIEB COc1cc(N2CCOCC2)ccc1/C=N/c1cc(Cl)ccc1C 409240531 QFSLUUZBAPQGPF-FYJGNVAPSA-N 344.842 4.244 30 40 EIEB COc1ccc(-c2nc(C#N)c(N[C@@H](C)c3ccccc3)o2)cc1OC 544924 JDTDMOCFMJYSRB-ZDUSSCGKSA-N 349.390 4.404 30 40 EIEB N#Cc1ccccc1CSc1nnc(NCc2ccccc2)s1 6252205 UJLQCDIWLOGMKS-UHFFFAOYSA-N 338.461 4.314 30 40 EIEB C=CCOc1ccc(/C=N/NCc2ccccc2Cl)cc1OC 8811845 OQGGAUXJSMRBGI-UDWIEESQSA-N 330.815 4.037 30 40 EIEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(F)cc3)S2)cc1C 18144485 UKTZFFZBUXJNJZ-YBEGLDIGSA-N 326.396 4.334 30 40 EIEB O/C(CN1CCCCC1)=N\c1ncc(Cc2ccccc2Cl)s1 49635820 VNBSASHCSFMDJQ-UHFFFAOYSA-N 349.887 4.461 30 40 EIEB CCCCCCCCCC(=O)Nc1ccc(CP(=O)(O)O)cc1 72106092 MCTIGBRKGWRZIZ-UHFFFAOYSA-N 341.388 4.444 30 40 EIEB in-vitro CCOC(=O)[C@H]1S/C(=N/c2ccc(Cl)cc2Cl)N=C1C 104284551 FXAIPGPXKTYENW-ZDQRYUTBSA-N 331.224 4.120 30 40 EIEB Cc1ccc(CN2C(=O)S/C(=C/c3ccc(C#N)cc3)C2=O)cc1 214495291 JWMPYVPDUPPQNA-LICLKQGHSA-N 334.400 4.103 30 40 EIEB C=CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(C)c1 224633652 JDUZJTDSQOPUDL-UHFFFAOYSA-N 345.464 4.002 30 40 EIEB CC[C@H](C)Oc1ccc(NC(=O)C2(OC)CCCCC2)c(C#N)c1 225805704 RFXBELBBVBXCQV-AWEZNQCLSA-N 330.428 4.023 30 40 EIEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(Br)s1 4309434 IVBVWVWNCCOLFD-VGOFMYFVSA-N 325.187 4.478 30 40 EIEB COc1cc(OC)c(/N=C\c2cc(Cl)ccc2O)cc1Cl 5288578 XNISEIWKUKATAV-LSCVHKIXSA-N 326.179 4.467 30 40 EIEB Cc1ccc(-c2nnc(S)n2/N=C\c2ccc(Cl)cc2)cc1 6032869 ZXQOLFHVRYTGKC-ZDLGFXPLSA-N 328.828 4.078 30 40 EIEB C=CCOc1ccc(CNCCc2ccc(F)cc2)cc1OCC 8254475 SZPARVFQUZSIGQ-UHFFFAOYSA-N 329.415 4.122 30 40 EIEB CCOc1ccc2c(c1)S/C(=N/c1ccc(N(C)C)cc1)C2=O 16309901 OZLGRMOQNBNUTH-VHEBQXMUSA-N 326.421 4.170 30 40 EIEB C=CCOc1ccc(C(=O)N[C@@H](CC)c2ccc(OC)cc2)cc1 30558712 LFFFKBSMXTYULM-IBGZPJMESA-N 325.408 4.141 30 40 EIEB Cn1cccc1/C=C1\S/C(=N/c2ccc3ccccc3c2)NC1=O 35647139 LXRMUJWPHZDPMK-ATVHPVEESA-N 333.416 4.070 30 40 EIEB O/C(CN1CCC[C@@H](C(F)(F)F)C1)=N\c1cccc2ncccc12 82098432 DIIMPUBJYLEQIY-GFCCVEGCSA-N 337.345 4.097 30 40 EIEB N#CCCCCN[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1 96012803 GJUANHNAQGZLBD-IBGZPJMESA-N 336.414 4.200 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C2\C[C@@H]3CCCC[C@@H]2CC3)c([N+](=O)[O-])c1 104283351 YTINOUCLXLKUEY-ZJJJRPFJSA-N 332.360 4.261 30 40 EIEB O=C1Nc2ccc(C(F)(F)F)cc2/C1=N/Nc1ccc(Cl)cc1 223746353 HYLWVQDBKJAUMC-UHFFFAOYSA-N 339.704 4.127 30 40 EIEB CCCO[C@](C)(CC)C(=O)Nc1ccc(O[C@@H](C)CC)cc1C#N 225839568 WTQGIDMZBYBMEL-IFXJQAMLSA-N 332.444 4.269 30 40 EIEB N#Cc1ccc(COc2ccccc2C(=O)NCc2ccccc2)cc1 5437576 RVAZDLCAQZZFJD-UHFFFAOYSA-N 342.398 4.067 30 40 EIEB N#Cc1ccc(OCC(=O)Nc2ccc(-c3ccccc3)cc2)cc1 6551226 ASWUXGHBBBPWJA-UHFFFAOYSA-N 328.371 4.243 30 40 EIEB Cc1ccc(NC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1Cl 7061547 KRLLTZRYJUQCLN-UHFFFAOYSA-N 339.782 4.465 30 40 EIEB N#Cc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)cc1 7793003 NXFAJDIBQLGMSM-UHFFFAOYSA-N 345.427 4.423 30 40 EIEB N#C/C(=N/Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccccc2)cs1 33369048 OHMIIMYVZZIGNW-STZFKDTASA-N 349.375 4.058 30 40 EIEB COc1cccc2cc(C(=O)/C=C/c3cc4ccccc4[nH]c3=O)oc12 83976046 ZKQCPBWQDXXZHO-MDZDMXLPSA-N 345.354 4.179 30 40 EIEB Cc1ccc(-c2csc([C@H](C#N)C(=O)Nc3ccccc3)n2)cc1 89641113 QFEZGRXHDYIHIH-MRXNPFEDSA-N 333.416 4.364 30 40 EIEB Clc1ccc([C@H]2ON=C3N/C(=N\c4ccccc4)S[C@H]32)cc1 100928965 BAVFWFPOAVWXSF-KGLIPLIRSA-N 329.812 4.118 30 40 EIEB O=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)c1ccccc1Cl 102945344 NLSQBLPSANHUBQ-NMWGTECJSA-N 347.805 4.225 30 40 EIEB C=C(C)C[C@H](C)C(=O)N1CCC(Cc2nc(C(C)(C)C)co2)CC1 585139451 BVGJFQWXGYDECF-HNNXBMFYSA-N 332.488 4.356 30 40 EIEB Cc1sc(/N=C/c2ccc(Br)s2)c(C(N)=O)c1C 54100 WNBKCFFXYWVLHF-PJQLUOCWSA-N 343.271 4.038 30 40 EIEB COc1ccc(/C=N/c2ccc(NC3=NC[C@H](C)S3)cc2)cc1 501430 HCMJEMKILGKDQN-HCZVKUGISA-N 325.437 4.349 30 40 EIEB COC(=O)c1ccc(/C=N/Nc2cc(C)nc3c(C)cc(C)cc23)cc1 5006987 XHJOXURTVGVPCK-WSDLNYQXSA-N 347.418 4.393 30 40 EIEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N/N1[C@H](C)CCC[C@H]1C 5559955 JQAAFLFHSFSORD-JRABBWDTSA-N 330.863 4.431 30 40 EIEB CSc1nc(-c2ccc(C)cc2)c(C#N)c(N2CCC(C)CC2)n1 5607419 LWWPVPFAIOZPMG-UHFFFAOYSA-N 338.480 4.282 30 40 EIEB C#CCN(Cc1ccc(C)cc1)C(=O)c1cccc(C(F)(F)F)c1 60100914 VXVCXMUGANZFRH-UHFFFAOYSA-N 331.337 4.289 30 40 EIEB CNC(=O)c1ccc(/C=C/C(=O)c2ccc(-c3ccccc3)o2)cc1 79071342 UZPFSRNOLWPADF-FMIVXFBMSA-N 331.371 4.202 30 40 EIEB C[C@@H](CC#N)N(C)C(=O)Nc1ccc(COCc2ccccc2)cc1 86299434 DWDNJBGRUURUOB-INIZCTEOSA-N 337.423 4.169 30 40 EIEB CCO[C@@]1(C(=O)Nc2ccc(OC(C)C)cc2C#N)CCC[C@@H](C)C1 225832990 GSFHMZFJOCCPAV-QRWLVFNGSA-N 344.455 4.269 30 40 EIEB CCCOc1ccc(NC(=O)C2(OCCC)CCCC2)c(C#N)c1 225850735 FBMJYFZAWJJRJK-UHFFFAOYSA-N 330.428 4.025 30 40 EIEB Cc1csc(Cl)c1NC(=O)N1CCc2c(CC#N)cccc2C1 585123676 HTTYWIYVBWLPBJ-UHFFFAOYSA-N 345.855 4.366 30 40 EIEB C=CCn1c(SCC(=C)C)nc2sc3c(c2c1=O)CC[C@@H](C)C3 506960 NGWPVZJJTRKQPB-GFCCVEGCSA-N 346.521 4.437 30 40 EIEB C=CCn1c(SCc2c(F)cccc2F)nnc1-c1ccncc1 528227 UMRICPVOKUCUGL-UHFFFAOYSA-N 344.390 4.097 30 40 EIEB Oc1ccc(Br)cc1/C=N/c1cc(-c2ccccc2)n[nH]1 4113162 VMUJKYVISKSCQG-VCHYOVAHSA-N 342.196 4.295 30 40 EIEB Cc1cc(SC[C@H]2CCCCO2)n2c(nc3ccccc32)c1C#N 4269423 YMLFRYNBHJIRLQ-CQSZACIVSA-N 337.448 4.329 30 40 EIEB CCOc1ccc(N/C(C)=C/C(=O)c2ccc3c(c2)OCCO3)cc1 4797759 OBEVFGXAZSSFAG-WYMLVPIESA-N 339.391 4.055 30 40 EIEB CCC(=O)Nc1ccc(/N=C/c2cc(Br)ccc2O)cc1 6272970 LSEFCHJFENYBFK-VCHYOVAHSA-N 347.212 4.254 30 40 EIEB Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(C)C)cc1 6407361 UYXFCJFALNKLEM-IBGZPJMESA-N 349.430 4.229 30 40 EIEB C=CCO/N=C(\C)C1=C(O)CC(C)(C)[C@H](c2cccc(C)c2)C1=O 100935993 XXUZWFBTZDZSSH-ALDSOSFCSA-N 327.424 4.468 30 40 EIEB CCN(CCCCCCCCN(CC)C[C@H](C)C#N)C[C@H](C)C#N 106922691 XDCNHHGFBNUKHA-WOJBJXKFSA-N 334.552 4.290 30 40 EIEB CCOC(=O)c1ccccc1NC1=CC(=O)C[C@H](c2ccccc2)C1 408751290 AHJDKRVWTYSCEU-MRXNPFEDSA-N 335.403 4.306 30 40 EIEB COc1ccc(OC)c(/C=N/c2cc(Cl)c(N)c(Cl)c2)c1 289150 BAXPQJQJQHWQCQ-UFWORHAWSA-N 325.195 4.343 30 40 EIEB N#C/C(=N\N=C(/C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 1581899 WKFGRAPGKZQKFO-YHARCJFQSA-N 327.174 4.234 30 40 EIEB COc1ccc(CNc2oc(COc3ccccc3C)nc2C#N)cc1 3903580 LNIIHYUGBFAVOP-UHFFFAOYSA-N 349.390 4.054 30 40 EIEB O=[N+]([O-])c1ccc(/C=N/c2ccc3c(c2)[C@@H](O)c2ccccc2-3)cc1 17857248 SXTTUQVREWTSAO-JLDPKJTDSA-N 330.343 4.408 30 40 EIEB C=CCN1CSC(=S)N(CCc2ccc(Cl)c(Cl)c2)C1 31760826 DKAVMJMUWRWBLT-UHFFFAOYSA-N 347.336 4.273 30 40 EIEB Cc1sc(N/N=C/c2cccc([N+](=O)[O-])c2)nc1-c1ccccc1 59193788 WSBLZSWOESWGEU-WOJGMQOQSA-N 338.392 4.473 30 40 EIEB O=c1oc2cc(/N=C\c3ccc4c(c3)OCO4)ccc2c2ccccc12 100136967 VQEBKHUPMSDMKM-JJFYIABZSA-N 343.338 4.426 30 40 EIEB in-vitro N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1F 3568177 JKFXHDCGRSJMPT-UHFFFAOYSA-N 337.104 4.160 30 40 EIEB CCCCOc1ccc(/C=C2\C(=O)ON=C2c2cccs2)cc1 5707766 CHAMQCTUHKHVNT-QINSGFPZSA-N 327.405 4.272 30 40 EIEB CCc1ccc(-c2cc(-c3ccc(OC)cc3)[nH]c(=O)c2C#N)cc1 9227210 GUBVZBGJFRNSFL-UHFFFAOYSA-N 330.387 4.152 30 40 EIEB CCOCC[C@]12CCCC[C@@H]1C/C(=N\OC(C)=O)c1ccccc12 17161800 SZAAAXMMUOVZOB-UKTJGKINSA-N 329.440 4.212 30 40 EIEB C[C@@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)C1 38849883 KDXZYMGMODAHAM-QGZVFWFLSA-N 347.462 4.237 30 40 EIEB Cc1csc([C@@H](C#N)C(=O)c2ncoc2-c2ccccc2Cl)n1 76089957 JMQCGMQKZGMUAQ-NSHDSACASA-N 343.795 4.250 30 40 EIEB COc1c([C@H](C#N)N2N=C(C)CC2(C)C)ccc(Cl)c1Cl 85430402 HVSHNJXTDCFINT-LBPRGKRZSA-N 326.227 4.427 30 40 EIEB Cc1cccc([N+](C)(C)CC(=O)O[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)c1 102924620 BSILEBYFERYZSV-CDXJDZJCSA-N 330.492 4.320 30 40 EIEB C[C@@H]1C(=O)C=C[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](OC(=O)c3ccccc3)CC[C@@H]21 257345558 BGCIOIYBKMOBLE-GSWQSZHHSA-N 338.447 4.430 30 40 EIEB CCOC(=O)c1ccc(/N=C/c2ccc(N3CCCC3)c(F)c2)cc1 409090454 QSZXGHLFXRKGCH-HYARGMPZSA-N 340.398 4.353 30 40 EIEB N#CC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1 494572 KUIFQDSTYGMSDZ-OAHLLOKOSA-N 330.727 4.060 30 40 EIEB C#CCOc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc(N(C)C)cc1 2333912 WXWDUAGRUDSHAX-UHFFFAOYSA-N 346.430 4.220 30 40 EIEB C[C@@H](Sc1ccc2ccccc2n1)C(=O)NC1(C#N)CCCCC1 5627281 KGEKYBMKPAOIAN-CQSZACIVSA-N 339.464 4.058 30 40 EIEB Cc1sc(-n2cccc2)c(C(=O)OCc2ccc(C#N)cc2)c1C 5938679 HNZWZHKOMRZQCB-UHFFFAOYSA-N 336.416 4.384 30 40 EIEB C=CCNc1nc(C(=O)OCc2cccc(C(F)(F)F)c2)cs1 7006667 OSCPAAPTBOQGBA-UHFFFAOYSA-N 342.342 4.117 30 40 EIEB CN1C(=O)/C(=C/c2cn(C)c3ccccc23)S/C1=N/c1ccccc1 13546945 ZZHBMQVGDSZTNP-UMWYYCSLSA-N 347.443 4.412 30 40 EIEB N#Cc1c(N)n(C(=O)c2ccc(Cl)c(Cl)c2)c2ccccc12 28535287 CLNVGMKEVMZOMW-UHFFFAOYSA-N 330.174 4.090 30 40 EIEB CC/C(C)=N\Nc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1 32604765 QRAXXHXEBBKGIT-JAIQZWGSSA-N 340.452 4.262 30 40 EIEB CN(C/C(O)=N/c1cccc(F)c1)Cc1ncc(-c2ccccc2)o1 49611677 ZLOVSBQKUIKHJW-UHFFFAOYSA-N 339.370 4.201 30 40 EIEB C[C@H](Oc1cccc(C(C)(C)C)c1)C(=O)Nc1sccc1C#N 57993014 ORRFZYUFIQBGMT-LBPRGKRZSA-N 328.437 4.323 30 40 EIEB CN(Cc1ccccn1)C(=O)c1cccc(Oc2ccc(C#N)cc2)c1 69529162 MDMJYGPCMZQLKO-UHFFFAOYSA-N 343.386 4.018 30 40 EIEB COc1cc(C#N)ccc1OC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 102410180 AMIBLQVJSOTDNH-CXTCDGGRSA-N 345.826 4.050 30 40 EIEB C#CCOC(=O)c1ccc2oc(-c3cccc4ccccc34)nc2c1 216793536 JNLBDSTUAUWKPM-UHFFFAOYSA-N 327.339 4.438 30 40 EIEB C=CCN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(F)cc1 224912960 QXUGQKPMEFOJOY-UHFFFAOYSA-N 339.819 4.169 30 40 EIEB CCCCOc1ccc(NC(=O)[C@](C)(OCCC)C2CC2)cc1C#N 225858346 KABBFNKMKQCLBN-HXUWFJFHSA-N 344.455 4.271 30 40 EIEB N#CC1(c2ccccc2)CCN(c2nc(C(F)(F)F)cs2)CC1 1888908398 FLUOHJLKTDKZGX-UHFFFAOYSA-N 337.370 4.224 30 40 EIEB Cc1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)ccc1Cl 566909 ZLQVKZPZAPZUSA-UHFFFAOYSA-N 346.839 4.088 30 40 EIEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Cl)s1 5159239 KWHWZSAFXDWEIU-VGOFMYFVSA-N 340.748 4.054 30 40 EIEB COc1ccc(-c2csc([C@H](C#N)C(=O)c3ccccc3)n2)cc1 58265880 GOSIENGUJCDLEK-MRXNPFEDSA-N 334.400 4.309 30 40 EIEB COc1ccc(-c2csc([C@@H](C#N)C(=O)[C@H]3CC=CCC3)n2)cc1 58305085 VYQDGBQCUAQOJP-HOCLYGCPSA-N 338.432 4.351 30 40 EIEB C=CCC(C#N)(C#N)c1nc(-c2ccccc2)c2c(c1C#N)CCCC2 95117556 QUSINYRPAHZJDC-UHFFFAOYSA-N 338.414 4.360 30 40 EIEB CCOc1ccccc1C(=O)Nc1ccccc1SCCC#N 95953471 FZSLREODMYNFJI-UHFFFAOYSA-N 326.421 4.343 30 40 EIEB O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CCc2[nH]c3ccc(F)cc3c21 97029940 LZVVQMFJASGDBP-XFXZXTDPSA-N 336.322 4.428 30 40 EIEB Cc1nn(-c2ccc(C#N)cc2)c(NC(=O)C[C@@H]2CC[C@@H](C)C2)c1C 131184132 QMFJENSZPDTYCS-CXAGYDPISA-N 336.439 4.126 30 40 EIEB CCO[C@@]1(C(=O)Nc2ccc(OC(C)C)c(C#N)c2)CCC[C@@H](C)C1 225832417 LLEDZQYLXHNICH-QRWLVFNGSA-N 344.455 4.269 30 40 EIEB C=CCN1C(=O)/C(=C\c2ccc(O[C@H](C)CC)cc2)SC1=S 409342533 FOKNIDIETFZTAL-PKVLTRFUSA-N 333.478 4.251 30 40 EIEB COc1cc(C(=O)/C=C/Nc2cccc(Cl)c2)cc(OC)c1OC 2310328 KWIMDBLMZOWHMO-BQYQJAHWSA-N 347.798 4.174 30 40 EIEB Clc1ccc(CO/N=C/c2cn(-c3ccccc3)nn2)c(Cl)c1 3052792 RSIOHGQGCUDDGI-DJKKODMXSA-N 347.205 4.125 30 40 EIEB CC1=C(C(=O)c2ccccc2)[C@H](c2ccc(C(C)C)cc2)NC(=O)N1 5788546 HLNWZTNSWCBOAF-IBGZPJMESA-N 334.419 4.321 30 40 EIEB N#Cc1cccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)c1 10950498 GXZPOAUGJGJXKG-OAQYLSRUSA-N 339.398 4.325 30 40 EIEB CSc1ccc(/C=C/C(=O)c2ccc(O[C@H](C)C(=O)O)cc2)cc1 13361794 YWACBFOKTMQTMZ-YQJFHSMKSA-N 342.416 4.157 30 40 EIEB Cc1c(N[C@@H]2CCCOc3ccc(F)cc32)cc(C#N)cc1[N+](=O)[O-] 84028382 JPDYLGXYOXUURA-OAHLLOKOSA-N 341.342 4.240 30 40 EIEB N#CCn1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c2ccccc21 409065095 HIJIXTOIBNBNDN-NUGSKGIGSA-N 343.312 4.025 30 40 EIEB N#Cc1cccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1 7007102 ICJVRFXKNDQZIL-UHFFFAOYSA-N 341.342 4.212 30 40 EIEB N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(F)cc1Br 7983633 BQCNOPHFWFBODK-UHFFFAOYSA-N 337.104 4.160 30 40 EIEB COc1ccc(-c2csc(NC(=O)C3CCCC3)n2)cc1CC#N 9336259 PSCOJAYXEFXWKA-UHFFFAOYSA-N 341.436 4.013 30 40 EIEB O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc2ccccc2c1 28495544 ZATGGVWRZIUSMI-BQYQJAHWSA-N 347.326 4.373 30 40 EIEB CC(C)=C[C@H]1[C@@H](/C(O)=N/S(=O)(=O)/C=C/c2ccccc2)C1(C)C 42319913 AOXVJUPFJREURI-ISEXYEMMSA-N 333.453 4.182 30 40 EIEB O=C(/C=C/Nc1ccccc1C(F)(F)F)c1ccc2c(c1)OCO2 44842696 NGYGNINKEGBXRQ-BQYQJAHWSA-N 335.281 4.243 30 40 EIEB CCCCOc1ccc(NC(=O)[C@](C)(CC)OCCC)c(C#N)c1 225839520 HRISTUAGPLPYOY-IBGZPJMESA-N 332.444 4.271 30 40 EIEB C[C@H]1C[C@@H](C)CN(c2c(N)cc(C#N)n2Cc2ccc(Cl)cc2)C1 225867937 VPWJVXAKJGJGFU-OKILXGFUSA-N 342.874 4.126 30 40 EIEB CC/N=C1/S/C(=C/c2ccc(-c3ccc(F)cc3)o2)C(=O)N1CC 4580467 HGKSQFRKJTUALD-YYUDZJCFSA-N 344.411 4.398 30 40 EIEB COc1cccc(Nc2nc(SC)nc(-c3ccccc3)c2C#N)c1 5509610 OQHRYKQVCZKKNS-UHFFFAOYSA-N 348.431 4.489 30 40 EIEB CCN(CC)c1ccc(/C=N/N=c2\sc3ccccc3n2C)cc1 6368847 VGCUOVVTCREUOM-WQNZTSTFSA-N 338.480 4.021 30 40 EIEB COc1cc2c(c(OC)c1)[C@@H](c1ccc(C)o1)C1=C(CCCC1=O)N2 18200453 MGVYQXSHUSWWEB-FQEVSTJZSA-N 339.391 4.170 30 40 EIEB COc1ccc([C@@H]2C[C@H]2C(=O)[C@@H](C#N)c2nc3ccccc3s2)cc1 69619052 XJLSZBAHMIFTGM-ARFHVFGLSA-N 348.427 4.285 30 40 EIEB C[C@@H]1CCCN(C(=O)Nc2cccc(Oc3ccc(C#N)cn3)c2)C1 78870052 GSINUIJLTIXRFJ-CQSZACIVSA-N 336.395 4.009 30 40 EIEB N#Cc1csc(CNc2ccc3c(c2)CCN3C(=O)c2ccoc2)c1 95428941 ZZOUZDDAKCUFQL-UHFFFAOYSA-N 349.415 4.028 30 40 EIEB O/N=C\c1ccc(OCc2ccc(Br)cc2)c(Cl)c1 216862764 YJSOFSQGGOCGSH-IUXPMGMMSA-N 340.604 4.490 30 40 EIEB N#C[C@@]1(Cl)C2c3ccccc3C(c3ccccc32)[C@@]1(Cl)C#N 255187335 CUQTXALVPLDJID-OWCVQMPJSA-N 325.198 4.280 30 40 EIEB CSC1=N[C@H](c2ccco2)C(C(C)=O)=C(C)N1c1ccccc1 408732677 XFUMWXNQCGPNQL-QGZVFWFLSA-N 326.421 4.423 30 40 EIEB CC[C@H](C)Oc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 408931006 FYYALJVZGGHMLQ-JMMZKRSASA-N 338.451 4.451 30 40 EIEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccccc1O 409280248 IUTHQDYKSXPQCD-UHFFFAOYSA-N 347.418 4.032 30 40 EIEB Cc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)c2ccccc2)c1 250231 BXOYMQPGGJWKFR-UHFFFAOYSA-N 340.382 4.350 30 40 EIEB C[C@@H](NC(=O)COc1ccc(C#N)cc1)c1ccc(Cl)cc1Cl 3337672 ZGBVZRTZAQJEDY-LLVKDONJSA-N 349.217 4.121 30 40 EIEB CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2F)cc1 5906660 HKYZNPJFARWGMS-YBFXNURJSA-N 342.399 4.028 30 40 EIEB O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c([N+](=O)[O-])c1 6048152 VOOGSFQVRATPLY-FPYGCLRLSA-N 332.699 4.053 30 40 EIEB Cc1ccc(C[C@@H](C#N)Sc2nc(-c3ccccc3F)n[nH]2)cc1 6879656 IANQOVCNFWJSJC-AWEZNQCLSA-N 338.411 4.146 30 40 EIEB N#Cc1ccc(COC(=O)c2ccccc2-c2ccccc2C#N)cc1 7598552 HEOPFQLGGWGXLU-UHFFFAOYSA-N 338.366 4.454 30 40 EIEB CC(=O)Nc1ccc(/C=C2\CSc3ccc(F)cc3C2=O)cc1 7713528 NOGOBPKVNQYXRZ-MDWZMJQESA-N 327.380 4.156 30 40 EIEB C=CCOc1cccc(NC(=O)[C@H](CC)Oc2ccccc2F)c1 8558574 ZUVZJYXDALITON-KRWDZBQOSA-N 329.371 4.187 30 40 EIEB Cc1cc(O)c2c(c1)O/C(=C\c1cccc(Br)c1)C2=O 11865199 HVWCPKCRSDLMMU-ZSOIEALJSA-N 331.165 4.079 30 40 EIEB biogenic CNC(=O)c1ccc(/C=C/C(=O)c2ccc3c4c(cccc24)CC3)cc1 12908628 WLYLLHDYEBUTLT-VGOFMYFVSA-N 341.410 4.194 30 40 EIEB Cc1ccc(CN2CCN(/N=C/c3ccc(C(C)(C)C)cc3)CC2)cc1 19833100 AYZDLHIDZUGOSF-JJIBRWJFSA-N 349.522 4.444 30 40 EIEB C#CCCOc1ccc(CN[C@H](CC)c2nc3ccccc3[nH]2)cc1 72310918 GMIUWWQGMZRAQM-GOSISDBHSA-N 333.435 4.206 30 40 EIEB Cc1nn(C)c(Nc2ccccc2)c1/N=C/c1ccccc1[N+](=O)[O-] 100707960 YPMDZJMBCBTPSX-XDHOZWIPSA-N 335.367 4.131 30 40 EIEB CCCC[C@](C)(OC)C(=O)Nc1ccc(OCC(C)C)cc1C#N 225800803 UNCQQPVELGSHOC-IBGZPJMESA-N 332.444 4.127 30 40 EIEB Cc1ccc(N/C(O)=N/[C@H]2CC[C@H](Nc3ccccn3)CC2)s1 329584864 LZQSUTCMEOVHKG-HDJSIYSDSA-N 330.457 4.201 30 40 EIEB Cc1ccc(C(=O)/C=C/c2cccc(I)c2)cc1 408691721 NHVOPMZXRBAEHQ-JXMROGBWSA-N 348.183 4.496 30 40 EIEB CCOC(=O)c1ccc(/N=C/c2cccc(OC)c2OC(C)C)cc1 409019985 LFUYOXRYMLOMCM-FYJGNVAPSA-N 341.407 4.410 30 40 EIEB Cc1nc2c([nH]c3ccccc32)c(=O)n1/N=C/c1ccc(C(C)C)cc1 500259 DVKOQFSMNUVDFH-WSDLNYQXSA-N 344.418 4.192 30 40 EIEB S=C(NN=C1c2ccccc2-c2ccccc21)Nc1ccccc1 3210472 ALPMQKMXXOQKJY-UHFFFAOYSA-N 329.428 4.406 30 40 EIEB COc1cc(C(=O)/C=C/c2ccccc2Br)ccc1O 5156322 KKMAEEWSSPZVKN-SOFGYWHQSA-N 333.181 4.059 30 40 EIEB O=C(/C=C/c1cccc(Br)c1)c1cccc([N+](=O)[O-])c1 5749694 GOFJFVSTIONMNW-BQYQJAHWSA-N 332.153 4.253 30 40 EIEB Cc1cc(C)n(/N=C/c2cccc(Oc3ccccc3)c2)c(=O)c1C#N 7281535 UBBWBJUAGJUTOE-OEAKJJBVSA-N 343.386 4.011 30 40 EIEB C=CCOc1cccc(NC(=O)[C@H](CC)Oc2cccc(C)c2)c1 8904965 KFMYEXBUCNNPMP-IBGZPJMESA-N 325.408 4.356 30 40 EIEB C=C(C)CNC(=S)N1CCc2sccc2[C@H]1c1ccccc1 52600524 ODZFKEXOQKGUGT-QGZVFWFLSA-N 328.506 4.146 30 40 EIEB Cc1csc([C@@H](C#N)C(=O)Cc2c[nH]c3cc(Cl)ccc23)n1 70031143 YYBHQCLJHLNTRP-ZDUSSCGKSA-N 329.812 4.005 30 40 EIEB CC(=O)Nc1cc(NC(=O)Nc2ccc(C#N)c(Cl)c2)ccc1C 72282504 JMVJDBGRRYDNQD-UHFFFAOYSA-N 342.786 4.123 30 40 EIEB C[C@H](/C(O)=N/c1nc(-c2cccc3ccccc23)n[nH]1)c1cccnc1 78967771 JUEZQBJEECHTCG-ZDUSSCGKSA-N 343.390 4.412 30 40 EIEB C=CCOc1cccc(NC(=S)NCc2ccccc2Cl)c1 225372512 SUGRJAWWBBLKNE-UHFFFAOYSA-N 332.856 4.391 30 40 EIEB C=CC[N+](C)(C)C[C@@H](O)COc1ccc(C(C)(C)CC(C)(C)C)cc1 226068984 ZACSJTYKIVDTAJ-LJQANCHMSA-N 348.551 4.403 30 40 EIEB Cc1[nH]c2ccccc2c1/C=N/c1cccc(-c2n[nH]c(=N)s2)c1 408718503 RVBQFQPYYDPEFG-KEBDBYFISA-N 333.420 4.158 30 40 EIEB Cc1ccc(S(=O)(=O)O[C@H](C)c2nc3ccccc3s2)cc1 4200337 LUFVVEPVDDTGQU-GFCCVEGCSA-N 333.434 4.071 30 40 EIEB N#C[C@@H](C(=O)CC12CC3CC(CC(C3)C1)C2)c1nc2ccccc2[nH]1 4864032 GNVPQHLNFBNRRG-IIFATDLDSA-N 333.435 4.346 30 40 EIEB O=C(/C=C/c1ccc2c(c1)OCCO2)c1cccc(C(F)(F)F)c1 6048960 RXYAUWFGKKGERQ-GQCTYLIASA-N 334.293 4.373 30 40 EIEB O=C(C[n+]1ccc(Cc2ccccc2)cc1)c1ccc(Cl)s1 7744641 ZRZDNWXNXDAWHH-UHFFFAOYSA-N 328.844 4.163 30 40 EIEB CC(C)(C)c1ccc(C(=O)/C=C/c2ccc(O)c([N+](=O)[O-])c2)cc1 14137540 PGSIOEZAOYCMAV-ONNFQVAWSA-N 325.364 4.494 30 40 EIEB C=CCSc1nnc(NC(=O)CCc2ccccc2Cl)s1 21585643 LRICBEUQFHEUQO-UHFFFAOYSA-N 339.873 4.041 30 40 EIEB CCNc1c(/N=C(\O)Nc2ccc(F)cc2)c(=O)oc2ccccc12 28048737 VSMXRMKAJADNBS-UHFFFAOYSA-N 341.342 4.022 30 40 EIEB O/C(=N\c1nc(-c2ccc(F)cc2)n[nH]1)c1csc2c1CCCC2 28679448 XZMNHIXYECMOAK-UHFFFAOYSA-N 342.399 4.187 30 40 EIEB CC(C)=NNc1nc2c(C)ccc(NC(=O)c3ccco3)c2s1 72229702 MODSZRXBKJZJJD-UHFFFAOYSA-N 328.397 4.258 30 40 EIEB CCOC(=O)[C@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)Cc1ccccc1 245239614 LCUQLCGQFVMZFD-FQWLTJQISA-N 340.463 4.360 30 40 EIEB COc1cccc(/C=N/c2ccc(C)c(Cl)c2)c1O[C@@H](C)C(=O)O 409247020 FVWTUQHQRJOYKD-QDBSGRMGSA-N 347.798 4.260 30 40 EIEB Cc1cccc(OCc2nc(C#N)c(NCCc3ccccc3)o2)c1 4168482 CQMHGKPPFKWJSC-UHFFFAOYSA-N 333.391 4.088 30 40 EIEB CC[C@@H]1CCCCN1C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1 5407053 UMZKPOJDKZBVIH-HXUWFJFHSA-N 348.446 4.395 30 40 EIEB CC(=O)Nc1cccc(/C(C)=N/Nc2ccccc2C(F)(F)F)c1 6673977 SCGFCPZMABSDLN-SSDVNMTOSA-N 335.329 4.500 30 40 EIEB CCOc1ccc(N(CCC#N)C(=O)c2ccc3ccccc3n2)cc1 65487695 BVBNKAIIQFACQK-UHFFFAOYSA-N 345.402 4.194 30 40 EIEB C=CC[N+](C)(C)CC#CC[C@@](O)(c1ccccc1)C1CCCCC1 67192405 SPNWJQMUIZZQND-JOCHJYFZSA-N 326.504 4.110 30 40 EIEB C[C@H](CC#N)N(C)C(=O)Nc1cccc(COc2cccc(F)c2)c1 86282529 IRFUYOVKVSDVKL-CQSZACIVSA-N 341.386 4.171 30 40 EIEB CCOc1cc(/C=N/O)ccc1OC(=O)c1cccc2ccccc12 216776703 DMEGUQDMUYKKOT-FYJGNVAPSA-N 335.359 4.266 30 40 EIEB C=C(C)COc1cccc(C(=O)NCc2cccc(OC(C)C)c2)c1 219785434 CTEQSQKGQMINIA-UHFFFAOYSA-N 339.435 4.359 30 40 EIEB C=CCSc1ccccc1C(=O)NCCSc1ccccc1 219798833 GUJQOUFETRGJNK-UHFFFAOYSA-N 329.490 4.487 30 40 EIEB COc1ccc(NC(=O)C2(c3cccc(C)c3)CCCC2)cc1C#N 225678686 WJPQHNUHKDFJGM-UHFFFAOYSA-N 334.419 4.326 30 40 EIEB CN(C(=O)C(F)(F)F)c1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 226307017 MIRQAWOPRXZCNG-SECBINFHSA-N 344.402 4.296 30 40 EIEB CCOc1cc2c(cc1/C=N\c1ccc(Br)cc1)OCO2 409091435 UIFNZPHVJOJKSW-NVMNQCDNSA-N 348.196 4.327 30 40 EIEB C=CCOC(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1 8716938 CQPKKBWSXLWGIF-UHFFFAOYSA-N 341.845 4.218 30 40 EIEB CC1=C(C(=O)/C=C/c2ccc(C)cc2)[C@@H](c2ccccc2)NC(=O)N1C 12391160 JHMXYRYPVCKRKS-QZMUEMGWSA-N 346.430 4.248 30 40 EIEB N#Cc1c(F)cccc1NCCc1ccc(Br)s1 22136088 IYOXWFQDIVJQAO-UHFFFAOYSA-N 325.206 4.176 30 40 EIEB N#Cc1ccccc1-c1ccc(COC(=O)c2ccc([N+](=O)[O-])o2)cc1 23444171 ASWKJNFBNZSEQW-UHFFFAOYSA-N 348.314 4.083 30 40 EIEB COCc1ccc(C(=O)Nc2ccccc2SCCC#N)cc1 95953578 JNJAQKZFPJKIAN-UHFFFAOYSA-N 326.421 4.091 30 40 EIEB C/N=C1\S/C(=C/c2cc(C)n(C3CCCCC3)c2C)C(=O)N1C 100388493 ZAIYEEOAEFREQI-BDYZYUDZSA-N 331.485 4.142 30 40 EIEB Cc1ccc(NC(=S)N/N=C/c2c(O)ccc3ccccc23)cc1 46268 YLYDDJUPJXGJTP-UDWIEESQSA-N 335.432 4.174 30 40 EIEB N#Cc1ccc(-c2csc(NC(=O)/C=C/c3ccccc3)n2)cc1 193666 PMMJTLMQROGMKE-DHZHZOJOSA-N 331.400 4.334 30 40 EIEB N#C/C(=N/Nc1cccc(F)c1)c1nc(-c2ccc(F)cc2)cs1 4175415 WNZQOJFYJZZYMI-HAHDFKILSA-N 340.358 4.428 30 40 EIEB C=CCn1c([C@H]2CC(=O)N(c3ccc(C)cc3C)C2)nc2ccccc21 4903051 XRMGJAURZHNCJQ-KRWDZBQOSA-N 345.446 4.360 30 40 EIEB COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(C)c(C)c1 6340770 VQIGPXSJSHKQBT-CMDGGOBGSA-N 326.392 4.225 30 40 EIEB Cc1ccc(N/C(S)=N/C2CCN(Cc3ccccc3)CC2)cc1 8687597 FQJSUNDICFQRTC-UHFFFAOYSA-N 339.508 4.357 30 40 EIEB C#CCn1c(C)c(/C=N/NCc2ccc(Cl)cc2)c2ccccc21 10118869 ZHKBAPNIBFPMIT-OEAKJJBVSA-N 335.838 4.360 30 40 EIEB CCN1C(=O)/C(=C/c2cccs2)S/C1=N/c1ccc(OC)cc1 15985708 KMLRFNVZFZBKEU-XVZOTVTFSA-N 344.461 4.381 30 40 EIEB CC(=O)c1csc(NC(=O)c2ccccc2-c2ccccc2C#N)n1 52770699 JGQVWKAWVSMNCU-UHFFFAOYSA-N 347.399 4.137 30 40 EIEB N#Cc1ccsc1NC(=O)c1ccc(COc2ccccc2F)o1 58244513 UHSGYADZAXLLEV-UHFFFAOYSA-N 342.351 4.183 30 40 EIEB C[C@H]1CC(C)(C)N2C(=O)/C(=N/c3ccc4c(c3)OCO4)c3cccc1c32 100417572 OGJCKFDWRAVTEV-MVGOPGGASA-N 348.402 4.169 30 40 EIEB N#Cc1cc(N)c(N2CCCCCC2)n1Cc1ccccc1Cl 225872640 YFUGRJZHVATVJE-UHFFFAOYSA-N 328.847 4.024 30 40 EIEB CCOc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1O 47317 BHSJJKLQFLWLIE-RGVLZGJSSA-N 326.421 4.353 30 40 EIEB C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C/c1ccc(O)cc1 4154649 YDCVQBRFYJWPFO-HYARGMPZSA-N 344.418 4.332 30 40 EIEB CCCCc1ccc(/N=C2/NC(=O)/C(=C/c3cccnc3)S2)cc1 5520083 YBRJFROQXSSSSI-ATVHPVEESA-N 337.448 4.316 30 40 EIEB C=CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(C)cc1 12062913 KGIVIHQPBGXYKH-IBGZPJMESA-N 345.398 4.141 30 40 EIEB COCc1c(C#N)c(Nc2ccc(F)cc2)nc(C)c1-n1cccc1 12372114 LKZVRKRSFGKYOJ-UHFFFAOYSA-N 336.370 4.082 30 40 EIEB C=CCn1cnnc1S[C@@H](C)C(=O)Nc1ccc([C@H](C)CC)cc1 25253134 OCEWYIHLCIYKNW-KGLIPLIRSA-N 344.484 4.097 30 40 EIEB N#Cc1c(/N=C/c2ccc(F)cc2)[nH]c(-c2ccc(F)cc2)c1C#N 100709199 JLZCYKLLDVWXOW-BHGWPJFGSA-N 332.313 4.454 30 40 EIEB FC(F)(F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103538072 HGCWTTAULBMMBN-UHFFFAOYSA-N 332.084 4.381 30 40 EIEB C=C(C)CN(CC)C(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1 105022042 ULUKSGZYEKLHHX-UHFFFAOYSA-N 341.411 4.270 30 40 EIEB Cc1cc(N2CCCC2)c(F)cc1/C=N\c1ccc2c(c1)OCO2 107650893 JEDRMFLORHTESV-NHDPSOOVSA-N 326.371 4.214 30 40 EIEB CC[C@@H](C)Oc1ccc(NC(=O)[C@@](C)(CC(C)C)OC)c(C#N)c1 225793797 UNSUXUIDBRRURV-AUUYWEPGSA-N 332.444 4.125 30 40 EIEB C[C@@H]1CCC[C@@H](C)N1CC#C[C@](O)(c1ccccc1)C1CCCC1 230227467 ATYQNPRNSQFWAE-KNKQGSTJSA-N 325.496 4.331 30 40 EIEB N#C[C@@H](CCc1ccccc1)C(O)=Nc1c[nH]nc1-c1ccccc1 330032072 HUHVBZBSMNBLPF-QGZVFWFLSA-N 330.391 4.437 30 40 EIEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cccc(O)c1 409307028 SUMOJKXBZSIPGQ-UHFFFAOYSA-N 347.418 4.032 30 40 EIEB CC(C)(C)N1/C(=N/c2ccccc2)SC[C@@]1(O)c1ccccc1 230395 RSAFIXKQPMOCJT-QGBVPWCLSA-N 326.465 4.367 30 40 EIEB Brc1ccc(/C=N/c2ccccc2N2CCOCC2)cc1 3238768 NAKBVSYMEWXOHK-CPNJWEJPSA-N 345.240 4.036 30 40 EIEB Cc1ccccc1/N=C1/NC(=O)/C(=C\c2cn(C)c3ccccc23)S1 5376634 ZUAQPVQHUSBJND-WOJGMQOQSA-N 347.443 4.378 30 40 EIEB C/C(=N\OCC(=O)Nc1ccc2c(c1)CCC2)c1cc2ccccc2o1 7007534 YWZBCVKYUFNIAC-OEAKJJBVSA-N 348.402 4.301 30 40 EIEB C=CCOc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1 8041412 KVYNLTZYGDQZAV-UHFFFAOYSA-N 332.743 4.065 30 40 EIEB C=CCn1c(SCC(=O)NCC2CCCCC2)nc2ccccc21 12046075 ZRMMRQGUMDSNKI-UHFFFAOYSA-N 343.496 4.011 30 40 EIEB Cc1ccc(COc2ccc(/C=N/Nc3nc(C)cc(C)n3)cc2)cc1 33040397 NNRDQHPHOJVSMT-LPYMAVHISA-N 346.434 4.427 30 40 EIEB CNc1oc(-c2ccc(COc3ccccc3Cl)o2)nc1C#N 33324432 YKXPYRWTFKXNFJ-UHFFFAOYSA-N 329.743 4.080 30 40 EIEB O=C(/C=C/Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2 44842701 UCOQXNRQRQUXEF-VOTSOKGWSA-N 335.281 4.243 30 40 EIEB CC[C@H](C)c1ccc(S(=O)(=O)N/N=C(/C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 102335689 XDNZAFQXRHXLSR-AZMBTALVSA-N 348.512 4.291 30 40 EIEB CCn1nc(C)c(/N=C/c2c(O)ccc3cc([N+](=O)[O-])ccc23)c1C 408976883 STEZBTSNJYWMRE-VXLYETTFSA-N 338.367 4.037 30 40 EIEB NC(=O)COc1ccc(/C=N/c2ccc(Nc3ccccc3)cc2)cc1 361381 IPKFEEOMICJMTC-OEAKJJBVSA-N 345.402 4.045 30 40 EIEB N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCCC2 380928 VQNYJYKLVWWFQL-UHFFFAOYSA-N 341.392 4.049 30 40 EIEB CCOc1ccc2nc(SCC(=O)c3ccccc3)c(C#N)cc2c1 422074 CNOLTQKWHHJALS-UHFFFAOYSA-N 348.427 4.480 30 40 EIEB C[C@@H]1CCc2c(sc(NC(=O)c3cccnc3Cl)c2C#N)C1 572102 GLDRZDLJDNPWTR-SECBINFHSA-N 331.828 4.045 30 40 EIEB Cc1ccc(S(=O)(=O)O[C@@H]2CCCC[C@H]2c2ccccc2)cc1 1711995 VHAKJRPWWBTXFX-RBUKOAKNSA-N 330.449 4.427 30 40 EIEB Cc1ccc(C#CC[N+]2(CC#Cc3ccccc3)CCCCC2)cc1 1826837 PCBZRGDAFHYXNO-UHFFFAOYSA-N 328.479 4.399 30 40 EIEB C=CCSc1nc2c(c(=O)n1CC=C)C(C)(C)Cc1ccccc1-2 2314951 PYEKAEBMHYKPEZ-UHFFFAOYSA-N 338.476 4.208 30 40 EIEB N#CC1(c2ccccc2)CCN(C(=O)Nc2ccc(Cl)cc2)CC1 3135873 MUCLOVHYTCYTGZ-UHFFFAOYSA-N 339.826 4.429 30 40 EIEB C=CCc1cccc(/C=N/N=c2/[nH]c(-c3ccccc3)c(C)s2)c1O 5610748 HXAARDWOWCYNHP-FYJGNVAPSA-N 349.459 4.421 30 40 EIEB O=C1O[C@H](c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)=C1O 6565593 CFVXCFJFUSSHSC-MRXNPFEDSA-N 349.169 4.286 30 40 EIEB CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc([N+](=O)[O-])c1O 6958984 XUYWJOVQEPFPHY-GIJQJNRQSA-N 334.759 4.412 30 40 EIEB COc1cc(OC)c(OC)cc1/C=C/C(=O)c1cc(C)ccc1C 8322702 MKYGEYHDRAGBMP-CMDGGOBGSA-N 326.392 4.225 30 40 EIEB Cc1sc(NC(=S)NC(=O)c2ccc(Cl)cc2)c(C#N)c1C 9140927 BBIFELAMJNPOGV-UHFFFAOYSA-N 349.868 4.017 30 40 EIEB C=CCSc1nnc(NC(=O)c2ccccc2SCC)s1 29643841 MNJPQJJOESBXJI-UHFFFAOYSA-N 337.495 4.181 30 40 EIEB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(CC#N)cc1 30852341 BXPRKVYSRGCYEF-QGZVFWFLSA-N 328.799 4.202 30 40 EIEB C=C(C)CN(CC)C(=O)Nc1cccc(Br)c1COC 71857079 XULMZDXMSVWRMH-UHFFFAOYSA-N 341.249 4.025 30 40 EIEB CC(C)(C#N)c1ccccc1CN(C#N)c1ccc(F)c([N+](=O)[O-])c1 95425989 LPYCFPYXCSJJLY-UHFFFAOYSA-N 338.342 4.023 30 40 EIEB C=CCOc1ccc(NC(=O)COc2cccc3c2CCCC3)cc1 225575981 TZTIDGFVHZKSRV-UHFFFAOYSA-N 337.419 4.148 30 40 EIEB CCCCCCCCCCCCNC(=O)C(=O)NCCCCC 408707565 OKBXZYJRLWBDBP-UHFFFAOYSA-N 326.525 4.330 30 40 EIEB Cc1c(/C=C2\SC(=Nc3ccccc3)NC2=O)c2ccccc2n1C 408820865 ZXVXLNYJWLNNLP-PDGQHHTCSA-N 347.443 4.378 30 40 EIEB COc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1F 7336037 RNNIVEABVJSAOJ-FNORWQNLSA-N 335.172 4.493 30 40 EIEB N#Cc1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)c(Cl)c1 29393883 ZCEKGVSQQNJBHO-UHFFFAOYSA-N 346.173 4.494 30 40 EIEB Cc1ccc(S(=O)(=O)N/N=C2/C[C@H]3CCCCC[C@@H]2CC3)cc1 43761773 DLHPGKVAKLIUED-IEAPLQLESA-N 334.485 4.010 30 40 EIEB Fc1ccc(/N=C/c2ccccc2I)c(F)c1 408549946 BZTWZXQBLGAZIZ-CAOOACKPSA-N 343.114 4.320 30 40 EIEB C=CCN1C(=O)S/C(=C\c2c(OC)ccc3ccccc23)C1=O 409069753 WGECCOLHRZFLFG-WJDWOHSUSA-N 325.389 4.071 30 40 EIEB O=C(c1cccc(F)c1Cl)C(F)(F)C(F)(F)C(F)(F)F 575361583 TXFAOJMRQWYVBC-UHFFFAOYSA-N 326.570 4.495 30 40 EIEB Cc1cc(C#N)nc(N2CCC(c3ccc(C(F)(F)F)cc3)CC2)n1 588012126 WPWQYQLXRCWDDZ-UHFFFAOYSA-N 346.356 4.060 30 40 EIEB Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(C)c(Cl)c2)n1 303459 PZPWSQNFLHBDPZ-UHFFFAOYSA-N 345.855 4.263 30 40 EIEB Cc1ccc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)nc1 1101115 NZRJKEYHIWKLJZ-UHFFFAOYSA-N 342.398 4.260 30 40 EIEB Cc1ccc2nsnc2c1/N=C/c1cc(Br)ccc1O 3156096 GZTFCRXJSMXUDT-FRKPEAEDSA-N 348.225 4.218 30 40 EIEB C=C[C@H]1OC[C@@]2(COC(=O)NC3CCCCC3)[C@@H](C)C=C(C)[C@@H]1[C@H]2C 4024983 AETPGHAWXAGDBJ-PJDYVGSDSA-N 347.499 4.465 30 40 EIEB C=CCNC(=S)NC[C@@H](c1cccs1)c1c[nH]c2ccccc12 7662571 GTEWGQCYUOLWNP-OAHLLOKOSA-N 341.505 4.011 30 40 EIEB C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C 11592646 POZRVZJJTULAOH-XSBCOFAFSA-N 337.463 4.221 30 40 EIEB COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(C)C2=O)cc1C 101506391 BTMYJPGCYQWKEI-QHHAONBESA-N 338.432 4.237 30 40 EIEB COc1ccccc1/C=C1/S/C(=N\c2ccc(C)cc2)N(C)C1=O 408909493 UPZUSSQXRYVCOY-QHHAONBESA-N 338.432 4.237 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2cccs2)C[C@H]1c1ccccc1F 428063 ZMVMCBDAVKEEMP-KBXCAEBGSA-N 344.407 4.207 30 40 EIEB Cc1oc(/N=C/c2cc3c(cc2Br)OCO3)c(C#N)c1C 4589203 NVYOOUIDMHLTDW-NGYBGAFCSA-N 347.168 4.010 30 40 EIEB Cc1ccc(C(=O)C/C(=N/Nc2nc(C)cs2)C(F)(F)F)cc1 6009125 LMDUTDSAHADBJW-MOSHPQCFSA-N 341.358 4.363 30 40 EIEB CN(C)c1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1 44974962 PBXCQOJXSDLPOI-VAWYXSNFSA-N 345.240 4.324 30 40 EIEB C#Cc1cccc(NC(=O)N2CCC(C(=O)c3ccc(C)cc3)CC2)c1 56587331 FWEJKTCIVUMYRO-UHFFFAOYSA-N 346.430 4.103 30 40 EIEB Cc1c(NC(=O)N(C)Cc2ccc(C#N)cc2)cccc1OC(F)F 71854995 CAYWRULDLAISBO-UHFFFAOYSA-N 345.349 4.132 30 40 EIEB C#CCOC(=O)c1ccc2nc(-c3ccccc3Cl)sc2c1 73635099 DQGCZQCNNIOQJS-UHFFFAOYSA-N 327.792 4.407 30 40 EIEB CCCCc1nc(CO/N=C(\C)c2ccc(NC(C)=O)cc2)cs1 96310953 SYSBXLNTTNTXMC-FYJGNVAPSA-N 345.468 4.385 30 40 EIEB C=CCN(c1ccc(Cl)cc1C)S(=O)(=O)c1cccs1 225130858 GZYYXMJFHFYIQR-UHFFFAOYSA-N 327.858 4.091 30 40 EIEB Cc1ccc(C(C)C)cc1COc1nn(C(C)(C)C)c(N)c1C#N 225835614 SXGWYZMQNVZHAY-UHFFFAOYSA-N 326.444 4.103 30 40 EIEB O=c1c2ccccc2nc(-c2ccccc2)n1N=C/C=C/c1ccco1 409407040 SFMCLRVYUZNTPV-UCLFZWFPSA-N 341.370 4.204 30 40 EIEB Cc1ccc(-c2ocnc2C(=O)Nc2ccc(C#N)c(Cl)c2)cc1 5001992 WGPVAUHRUFSVNP-UHFFFAOYSA-N 337.766 4.427 30 40 EIEB C[C@@H]1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](CC[C@]4(C)O)[C@@H]3CC[C@@H]2C/C1=N/N 6779765 BQTJGNTXJNEPFQ-XFQYYMSZSA-N 332.532 4.341 30 40 EIEB Cc1nc(-c2ccc(O)cc2)sc1C(=O)/C=C/c1cccc(O)c1 7333559 SXQRFEYVMGSMMU-BJMVGYQFSA-N 337.400 4.426 30 40 EIEB C=CCn1cnc2c(sc3nc(C(C)C)c4c(c32)CCCC4)c1=O 8993574 CIUUCJCOUNPBMU-UHFFFAOYSA-N 339.464 4.194 30 40 EIEB CCCc1c2c([nH]c3ccccc32)c2c([n+]1[O-])CC(C)(C)C/C2=N\O 12858867 ZMWDUAAYUMUCEQ-HYARGMPZSA-N 337.423 4.058 30 40 EIEB biogenic O=[N+]([O-])c1cccc(/C=N/c2ccc3nc(C(F)(F)F)[nH]c3c2)c1 13233718 KTYWGOKOXHBNCE-UFWORHAWSA-N 334.257 4.241 30 40 EIEB COc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3C)NC2=O)cc1 13549058 QIAAROBFSSEYAQ-BOPFTXTBSA-N 338.432 4.204 30 40 EIEB C=CCNc1nnc(SCc2coc(-c3ccccc3)n2)s1 14014962 VWLCCYSTLGKPTF-UHFFFAOYSA-N 330.438 4.083 30 40 EIEB Cc1ccc(C[C@@H](C#N)Sc2nc(CC3CCCC3)n[nH]2)cc1 31798144 GTBHTWJDIIPYKW-INIZCTEOSA-N 326.469 4.073 30 40 EIEB C#CCSc1cccc(C(=O)Nc2cccc(-c3nccn3C)c2)c1 87143515 GYQFEGVDMNKRGK-UHFFFAOYSA-N 347.443 4.065 30 40 EIEB CC(C)C[C@@H](C=O)NC(=O)OCC1c2ccccc2-c2ccccc21 97758843 NTFTULBKHJJQAW-HNNXBMFYSA-N 337.419 4.139 30 40 EIEB COc1cccc(N/C=C/C(=O)c2ccc(OCCCF)cc2)c1 100373615 GWVRSJMRXZOQOC-ZRDIBKRKSA-N 329.371 4.242 30 40 EIEB O=C(C(/C=N/O)=N\Nc1ccccc1)c1ccc(Cl)cc1Cl 100467991 XKJIJDOGNXFXLF-NPOUHDBISA-N 336.178 4.104 30 40 EIEB N#C[C@]12CCCC[C@H]1C[C@H]1CCCC[C@@]1(C#N)N2Cc1ccccn1 102665386 CBZQHICWBVVOJL-NZXJAIKPSA-N 334.467 4.192 30 40 EIEB CCCOc1ccc(NC(=O)[C@@]2(OCC)CCC[C@@H](C)C2)cc1C#N 225832335 BXUAINUSMHHLSJ-FOIQADDNSA-N 344.455 4.271 30 40 EIEB COc1ccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c(C)c1 408965790 MAFSZMGJHWVFMQ-GZTJUZNOSA-N 338.432 4.204 30 40 EIEB CCOc1ccccc1C/N=C/c1cc(Br)ccc1O 44835634 BMCWPKKQWXEVJE-WOJGMQOQSA-N 334.213 4.173 30 40 EIEB CC(C)Oc1ccc(C#N)cc1NCc1nc(-c2cccs2)no1 58157478 BAPMIQMTANIEGL-UHFFFAOYSA-N 340.408 4.069 30 40 EIEB CO[C@](C)(C(=O)[C@H](C#N)c1nc2ccccc2s1)c1ccccc1 69697514 DNKHGTCLNNKHFC-LIRRHRJNSA-N 336.416 4.034 30 40 EIEB O=C(O)/C(Cl)=C(\Cl)C=NNc1cc(Cl)cc(Cl)c1 255004095 NQHDYNUNPHEATI-YKHDHPLYSA-N 327.982 4.165 30 40 EIEB CN(C)c1ccc(-n2cccc2/C=N\c2ccc([N+](=O)[O-])cc2)cc1 408950455 FELIOKMGBXUCGW-ZHZULCJRSA-N 334.379 4.202 30 40 EIEB CC[C@H](C)c1ccc(/N=C/c2cn(CC(N)=O)c3ccccc23)cc1 409384425 BIPKXVBCXSDRNT-GIEPYWIESA-N 333.435 4.391 30 40 EIEB C=CCNC(=O)c1c(-c2ccccc2)c(C)c2n(C)c3ccccc3n12 2708118 JBYMGSUOAOEWNG-UHFFFAOYSA-N 343.430 4.322 30 40 EIEB Cc1ccc(O)c(C(=O)/C=C/c2cc(Cl)cc3c2OCOC3)c1 4084181 BQALBBHDRKCYAN-HWKANZROSA-N 330.767 4.117 30 40 EIEB biogenic CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C)cc1 4626416 BUTBGYOWKKIGQB-QFBILLFUSA-N 343.467 4.496 30 40 EIEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1cccc(F)c1 6684049 MJNXSTIDIMONSR-UFWORHAWSA-N 327.237 4.199 30 40 EIEB CCOC(=O)c1[nH]c2c(c1C)C(=O)/C(=C\c1ccccc1Cl)CC2 8477217 NEWPNOYLHRDLRL-RAXLEYEMSA-N 343.810 4.366 30 40 EIEB C=C(C)COc1ccccc1NC(=O)[C@H](C)Oc1ccccc1OC 9822790 ROFVYRQJSFUANH-HNNXBMFYSA-N 341.407 4.056 30 40 EIEB Cn1/c(=N\C(=O)c2ccc(C#N)cc2)sc2c3ccccc3ccc21 11852842 MCSKDKUETXESMD-LSDHQDQOSA-N 343.411 4.006 30 40 EIEB Fc1nc(F)c(F)c(N/N=C/c2ccccc2C(F)(F)F)c1F 20934457 XJYJGEGUKPFPGI-IGCPIRJNSA-N 337.198 4.103 30 40 EIEB N#C[C@@H](C(=O)Cc1ccccc1)c1ncc(C(F)(F)F)cc1Cl 58174291 WCYOXZFPKQMNFT-LBPRGKRZSA-N 338.716 4.173 30 40 EIEB Cc1ccc(/N=C\c2cc(Br)cc([N+](=O)[O-])c2O)c(C)c1 83309087 GVTFXGJXSCHTRN-IUXPMGMMSA-N 349.184 4.430 30 40 EIEB C[C@@H](CC#N)N(C)C(=O)Nc1cc(Cl)ccc1N1CCCCC1 86280934 OVOZASQGFLYTMJ-ZDUSSCGKSA-N 334.851 4.096 30 40 EIEB O[C@H](Cc1ccccc1)C(Cc1ccccc1)=NNc1ccccc1 245241194 YSGGCLOKRHTGKD-JOCHJYFZSA-N 330.431 4.301 30 40 EIEB COc1cccc(C2(NC(=O)N[C@@H](C)c3cccc(C#N)c3)CCC2)c1 596437359 WTTDYPNXTLTGPQ-HNNXBMFYSA-N 349.434 4.006 30 40 EIEB O=C(c1cc(Cl)sc1Cl)[C@@H]1O[C@H]1C(Cl)(Cl)Cl 550729 JCXDLQVDYARZGH-NTSWFWBYSA-N 340.442 4.375 30 40 EIEB CC(C)Cn1c(SCc2ccc(C#N)cc2)nc2ccccc2c1=O 3313573 KBGHKYITNAEUQU-UHFFFAOYSA-N 349.459 4.216 30 40 EIEB Cc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccs2)cc1 4987364 GXVNNANKMAUPMG-GJZGRUSLSA-N 337.444 4.061 30 40 EIEB C=CCOc1ccc(NC(=O)CCCOc2ccc(C)cc2)cc1 14400200 WUZYARAKNZOIGX-UHFFFAOYSA-N 325.408 4.358 30 40 EIEB N#Cc1ccc(OC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1 14469590 NSNPHTNGLRUPLB-UHFFFAOYSA-N 327.339 4.008 30 40 EIEB COc1ccc(/N=C2/NC(=O)/C(=C/C=C/c3ccccc3)S2)cc1 16692974 NNOMJHNGSTYWMG-WIXUPIFPSA-N 336.416 4.143 30 40 EIEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(F)cc3)S2)c(C)c1 18155072 SZLSWAXCJIPOOH-YBEGLDIGSA-N 326.396 4.334 30 40 EIEB CCCC[C@](C)(OCC)C(=O)Nc1ccc(OCCC)cc1C#N 225825585 HUIXKUFAQRREFQ-IBGZPJMESA-N 332.444 4.271 30 40 EIEB CCCCn1nc(OCc2cc(C(C)C)ccc2C)c(C#N)c1N 225832411 AMOGZDRFKTZBRN-UHFFFAOYSA-N 326.444 4.148 30 40 EIEB CCCN1C(=O)/C(=C/c2cccn2C)SC1=Nc1ccccc1 409094022 BQQACKIBVLKHSH-AAKCPPNYSA-N 325.437 4.039 30 40 EIEB C=C(C)CN(CC)C(=O)Nc1cccc(-c2nnsc2Cl)c1 585119382 FXCGAMRDPYMLFJ-UHFFFAOYSA-N 336.848 4.288 30 40 EIEB COc1cccc(C(=O)Nc2sc3c(c2C#N)C[C@H](C)CC3)c1 4070054 RSDRKKGTSWSWSD-LLVKDONJSA-N 326.421 4.005 30 40 EIEB Sc1nnc(-c2ccccc2Cl)n1/N=C/C=C/c1ccccc1 6192674 PGSJUNMVZWHMJQ-YKIVCEQRSA-N 340.839 4.435 30 40 EIEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC#N)n2)cc1 6389097 LGNXIZJJBBMYDN-UHFFFAOYSA-N 349.337 4.263 30 40 EIEB Cc1cccc(NC(=S)N/N=C(/c2ccccc2)c2ccccn2)c1 6491032 CVSJWQHRYMFLAV-NMWGTECJSA-N 346.459 4.129 30 40 EIEB Cc1ccc(CSc2nncn2/N=C/c2c[nH]c3ccccc23)cc1 11991894 ZEYLHNVYXIIZHO-SSDVNMTOSA-N 347.447 4.242 30 40 EIEB C=CCn1c(S[C@@H](C)c2cnccn2)nnc1-c1ccccc1C 186299787 LPBOIJZVKLHDIN-AWEZNQCLSA-N 337.452 4.083 30 40 EIEB C=CCN(c1cccc(C)c1C)S(=O)(=O)c1ccc(OCC)cc1 224590154 KEOZIHSBEIJINR-UHFFFAOYSA-N 345.464 4.083 30 40 EIEB Cc1ccc(-c2c(-c3ccccc3)c(C)[nH]c(=N)c2C#N)cc1[N+](=O)[O-] 408980866 TYSMVZCBYHULIG-UHFFFAOYSA-N 344.374 4.225 30 40 EIEB Cc1nc(C2CCN(CCc3ccc(C#N)cc3)CC2)sc1C 595303437 KQFIKDZHJLLJHP-UHFFFAOYSA-N 325.481 4.054 30 40 EIEB COc1ccc2nc(SCC(=O)c3ccc(C)cc3)c(C#N)cc2c1 422041 UIJSNXYUZZUKBX-UHFFFAOYSA-N 348.427 4.399 30 40 EIEB Cc1ccc2nc(SCC(=O)OCc3ccccc3)c(C#N)cc2c1 4125347 CGSFYPNOGXZQJC-UHFFFAOYSA-N 348.427 4.250 30 40 EIEB COc1ccc(/C=C2\S/C(=N\c3cc(C)ccc3C)NC2=O)cc1 5376415 LJJOIVLKNXNBJT-BOPFTXTBSA-N 338.432 4.204 30 40 EIEB C=C(C)COc1ccccc1NC(=O)[C@@H](C)Oc1ccc(OC)cc1 9822783 ZMBBPWRNYCFYRF-OAHLLOKOSA-N 341.407 4.056 30 40 EIEB CCCCN1C(=O)/C(=N\Nc2ccc(Cl)cc2)c2ccccc21 46085232 AHAGUOTXIBXBKA-FXBPSFAMSA-N 327.815 4.303 30 40 EIEB N#CC1(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CCC1 63477228 KBKZOVWSDBFTDB-UHFFFAOYSA-N 334.297 4.141 30 40 EIEB N#Cc1ccc(C(F)(F)F)c(N[C@H]2CCO[C@]3(CCSC3)C2)c1 97163623 ADDQOFRHSOAIRW-SWLSCSKDSA-N 342.386 4.044 30 40 EIEB O/N=C1\c2ccccc2-c2ccc(/N=C\c3ccc4c(c3)OCO4)cc21 104102199 LASWBYPNJDHOGA-KMNKBXRISA-N 342.354 4.373 30 40 EIEB Cc1cccc(Cc2nc(SCc3ccccc3)nc(N)c2C#N)c1 223670412 HUCUYAYMBMGNHQ-UHFFFAOYSA-N 346.459 4.122 30 40 EIEB C=CCc1cc(C(=O)Nc2ccc(OC)c(Cl)c2)ccc1OC 408703411 RDXKQHYGTPBTOP-UHFFFAOYSA-N 331.799 4.338 30 40 EIEB O=C1NC(=Nc2ccccc2F)S/C1=C\c1cc(Cl)ccc1O 408876054 MJZHFTMRDGQARK-ZSOIEALJSA-N 348.786 4.076 30 40 EIEB C=CCn1c(-c2ccccc2)cs/c1=N/N=C/c1ccc(F)cc1 4476796 GNXRSOGQEFOHRE-WVZQHPIYSA-N 337.423 4.477 30 40 EIEB CC(C)CN1C(=O)/C(=N\c2cccc3cnccc23)c2ccccc21 6541836 NQFJHARWAAOGBT-ATJXCDBQSA-N 329.403 4.358 30 40 EIEB C=CCOc1cccc(NC(=O)[C@@H](C)Sc2ccc(OC)cc2)c1 22531995 AKKDHDDOGRSHNC-CQSZACIVSA-N 343.448 4.379 30 40 EIEB CN(CC#N)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 26478093 LDWHURMDUACKBE-UHFFFAOYSA-N 336.826 4.148 30 40 EIEB CCN(CC)[C@@H](CNc1ccc(C#N)cc1[N+](=O)[O-])c1ccsc1 29620853 QYOSLESOFKNIKF-KRWDZBQOSA-N 344.440 4.023 30 40 EIEB O/C(=N\c1nnc2ccccn12)c1cc2c(s1)CCCCCC2 31805795 OJKQBHCKCCRWAY-UHFFFAOYSA-N 326.425 4.086 30 40 EIEB Brc1cc(/C=N/Nc2ccccc2)oc1Br 59104543 ZNKVGZBURZYSSL-VGOFMYFVSA-N 344.006 4.251 30 40 EIEB CC(=O)Nc1ccc(/C=C2/COc3ccc(C(C)C)cc3C2=O)cc1 63412877 XXPNIUJGRQZKTN-YVLHZVERSA-N 335.403 4.427 30 40 EIEB 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 95602042 MIYJXPUOXINHAB-AXSQLCHVSA-N 329.484 4.099 30 40 EIEB CO[C@@]1(C(=O)Nc2ccc(OCC(C)C)cc2C#N)CCC[C@H](C)C1 225809489 ZEHNRKZVKJLDKQ-YWZLYKJASA-N 344.455 4.127 30 40 EIEB CCCOC1(C(=O)Nc2ccc(OCC)c(C#N)c2)CCC(C)CC1 225856765 HOUHEPZCVBGUAL-UHFFFAOYSA-N 344.455 4.271 30 40 EIEB C=CCc1cc(/C=N/O)cc(OCC)c1OCc1cccc(F)c1 409071223 GAXWLMWXFLISDE-CIAFOILYSA-N 329.371 4.340 30 40 EIEB Cc1ccc(-c2nn(-c3ccccc3)cc2CN(CC#N)C2CC2)cc1 511927906 RLQIQIJHXFRTEI-UHFFFAOYSA-N 342.446 4.336 30 40 EIEB C[C@@H]1C(=O)C=C[C@@H]2[C@@H]1CC[C@@]1(C)[C@@H](OC(=O)c3ccccc3)CC[C@H]21 5276315 BGCIOIYBKMOBLE-ICJKYRIESA-N 338.447 4.430 30 40 EIEB CC(C)(C)c1ccc(C(=O)O/N=C(\N)c2ccccc2Cl)cc1 5379958 ZZALDIPNKIJBIF-UHFFFAOYSA-N 330.815 4.115 30 40 EIEB N#Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1Cl 12753854 RGQOSBYBURIILQ-UHFFFAOYSA-N 336.134 4.026 30 40 EIEB CC1(C)CC(=O)C2=C(C1)N[C@H]1CCCC[C@H]1N=C2Nc1ccccc1 21123156 VQNKQNJSFVYCFG-JKSUJKDBSA-N 337.467 4.055 30 40 EIEB C=C(C)c1nc(C#N)c(N/N=C/c2cccc(OCCC(C)C)c2)o1 27562529 YNYCZSNLAXDYJT-CIAFOILYSA-N 338.411 4.450 30 40 EIEB COc1ccc(CNc2oc(/C=C/c3ccc(F)cc3)nc2C#N)cc1 39404210 KFOAKSDVTSFUNU-IZZDOVSWSA-N 349.365 4.476 30 40 EIEB C=C(C)CNC(=S)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 60544705 GAFDAQNVUNXCGL-VUZGARFFSA-N 348.515 4.324 30 40 EIEB C=CC/N=c1/scc(-c2ccco2)n1/N=C/c1c[nH]c2ccccc12 103461654 DXUQUPGNAQKCKA-XCGNSZDSSA-N 348.431 4.260 30 40 EIEB C=CCOc1ccc(NC(=S)NCCSCc2ccco2)cc1 225348826 ZYIUZZDSXAPJMT-UHFFFAOYSA-N 348.493 4.064 30 40 EIEB Cc1cc(N2CCOCC2)ccc1/C=N/c1ccc(F)c(Cl)c1 409076016 WODITTDBXZJWRI-CIAFOILYSA-N 332.806 4.375 30 40 EIEB O=C(c1ccc(F)c(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F 575357882 ZVHNZVPEMSAUQS-UHFFFAOYSA-N 326.570 4.495 30 40 EIEB CCc1ccc(/C=N\n2c(-c3ccc(OC)cc3)n[nH]c2=S)cc1 1249155 FUWLRIJIALURDR-UNOMPAQXSA-N 338.436 4.061 30 40 EIEB N#Cc1ccccc1COC(=O)c1ccccc1C(=O)c1ccccc1 3523452 KQPAWARCMNTZLQ-UHFFFAOYSA-N 341.366 4.146 30 40 EIEB C=C(C)Cn1c([C@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21 4033486 AUYFWUOHXYLSEW-SFHVURJKSA-N 345.446 4.129 30 40 EIEB Cc1cccc(-n2nnnc2C2(/N=C/c3ccccc3)CCCCC2)c1 4473673 MWGBYSITUNSALU-CJLVFECKSA-N 345.450 4.249 30 40 EIEB N#Cc1c(SCc2ccccc2Cl)sc2c(O)cc(=O)[nH]c12 4945396 PYQOUEYAZBXHSO-UHFFFAOYSA-N 348.836 4.113 30 40 EIEB Clc1ccc(/C=N/Nc2nnc(-c3ncc[nH]3)c3ccccc23)cc1 5072209 WZDLJIGYZPNFCY-SSDVNMTOSA-N 348.797 4.119 30 40 EIEB Cc1ccc(/C=C2/S/C(=N\c3ccc(F)c(Cl)c3)NC2=O)o1 8550938 ITBFERHCPNRIJF-NTUHNPAUSA-N 336.775 4.272 30 40 EIEB Cc1c(Cl)cccc1/N=C1\C(=O)Nc2ccc(Br)cc21 13856200 CTLCVAVLIVPQGR-UHFFFAOYSA-N 349.615 4.484 30 40 EIEB C#CCN1C(=O)S/C(=C\c2cn([C@@H](C)CC)c3ccccc23)C1=O 13880809 IQMUFKSVNORRFO-MFVBVHDHSA-N 338.432 4.282 30 40 EIEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@H]1CCC1=CCOC1=O 35464904 WTKBZJAWPZXKJU-JWWGGVBKSA-N 346.467 4.202 30 40 EIEB endogenous,in-man Cc1c(C(=O)N(CCC#N)Cc2cccnc2)sc2ccccc12 58368072 QTNNKBKWWPCHJZ-UHFFFAOYSA-N 335.432 4.161 30 40 EIEB N#CCSc1nc2ccc(NC(=O)c3ccccc3)cc2s1 59041472 WNQWMWRVOLPBQO-UHFFFAOYSA-N 325.418 4.164 30 40 EIEB Cc1ccccc1-c1nc(C#N)c(NC[C@@H](c2ccccc2)N(C)C)o1 72238478 GIXJOUZTVRWPEN-IBGZPJMESA-N 346.434 4.237 30 40 EIEB N#Cc1csc(CNc2ccccc2OCc2cscn2)c1 95428946 OQEBVEGWYGPHHU-UHFFFAOYSA-N 327.434 4.267 30 40 EIEB COCc1cccc(C(=O)Nc2ccccc2SCCC#N)c1 95953420 DTHUKRMUQWPEQC-UHFFFAOYSA-N 326.421 4.091 30 40 EIEB C=CCN1C(=O)/C(=N/Nc2ccc(Cl)c(Cl)c2)c2ccccc21 100322632 BQFKIKSDWCYOPQ-LTGZKZEYSA-N 346.217 4.342 30 40 EIEB Cc1ccc(C(=O)/C=C/c2ccc(I)cc2)cc1 202048636 BJOMSHIEKDJADC-IZZDOVSWSA-N 348.183 4.496 30 40 EIEB COc1cc2ccccc2cc1C(=O)n1cc(C#N)c2ccccc21 226361526 CUHKQRGMFVSIBL-UHFFFAOYSA-N 326.355 4.363 30 40 EIEB Cc1c(/C=N\c2ccc(N3CCOCC3)cc2)c2ccccc2n1C 34003 UQAPBCHYKVLGTP-JCMHNJIXSA-N 333.435 4.074 30 40 EIEB CCCCCCCCCC[C@H]1SCC(=O)N1c1nncs1 1609220 QUGQHHVTLXEJRG-CQSZACIVSA-N 327.519 4.475 30 40 EIEB COc1ccc(-n2cccc2/C=N/c2ccc(C(=O)O)cc2C)cc1 4677002 HSGFZAINZQILPF-FYJGNVAPSA-N 334.375 4.243 30 40 EIEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C)cc1 5687225 RCBDXVKFXNBJFC-LJQANCHMSA-N 347.414 4.068 30 40 EIEB Cc1nc(S[C@@H](C)C(=O)N(C)c2ccccc2)c(C#N)c(C)c1C 7059491 KUECKWVIUAERTP-HNNXBMFYSA-N 339.464 4.022 30 40 EIEB C=CCOc1cccc(NC(=O)[C@H](C)Oc2ccc(C)c(C)c2)c1 8041351 YOBJCHQXRAVNHT-INIZCTEOSA-N 325.408 4.274 30 40 EIEB Cc1oc(NC(=O)CSc2nc3ccccc3s2)c(C#N)c1C 8334945 FESCBTYYYYXHHQ-UHFFFAOYSA-N 343.433 4.109 30 40 EIEB C#CCOc1ccc(Cl)cc1/C=N/NCc1ccc(Cl)cc1 10118999 SENYNAUYKGSZMB-CIAFOILYSA-N 333.218 4.129 30 40 EIEB C=C(C)COC(=O)c1cc2c(C)nn(Cc3ccc(C)cc3)c2s1 32667623 VAXSPIZHDSZRBZ-UHFFFAOYSA-N 340.448 4.496 30 40 EIEB CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccco1 33695383 PVZMYPMYMVDZNM-UHFFFAOYSA-N 339.435 4.253 30 40 EIEB N#CC1CCN(C(=O)Nc2ccccc2OCCc2ccccc2)CC1 69530926 PXXCZDWMKXTWBB-UHFFFAOYSA-N 349.434 4.076 30 40 EIEB CCOc1ccccc1/N=C\c1cccn1-c1cccc(C(=O)O)c1 409107962 ZABWGIRXKLSKPK-STZFKDTASA-N 334.375 4.325 30 40 EIEB COc1cc(N2CCOCC2)ccc1/C=N/c1ccccc1SC 409240593 QPUWDJFIPVWNSG-XSFVSMFZSA-N 342.464 4.004 30 40 EIEB COC(=O)c1cccc(/N=C\c2cc(C)n(-c3ccccn3)c2C)c1 409250352 NGGIEAMZUZBIDB-XKZIYDEJSA-N 333.391 4.026 30 40 EIEB O=[N+]([O-])c1ccc(OCCC(F)(F)C(F)(F)C(F)(F)F)cc1 1565673180 TULLHULQRFDFTJ-UHFFFAOYSA-N 335.175 4.197 30 40 EIEB N#Cc1cccc(C(=O)Nc2c(-c3ccccc3)nc3ccccn23)c1 5269603 UMVPQAIJHNBQAF-UHFFFAOYSA-N 338.370 4.125 30 40 EIEB CCOc1ccccc1C(=O)c1c(C)c(CCC#N)n2ccccc12 6550072 KZRXXYQAWMQWQD-UHFFFAOYSA-N 332.403 4.334 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2)C[C@H]1c1ccc(C)cc1 6892019 MEQUMZWBOYZVSD-FPOVZHCZSA-N 334.415 4.314 30 40 EIEB COc1ccc(/C=C/C(=O)c2cccc(Cl)c2)c(OC)c1OC 7743224 SDKFEWSQYHGMQY-VQHVLOKHSA-N 332.783 4.262 30 40 EIEB C=C(C)COc1ccccc1NC(=O)[C@H](C)Oc1ccc(OC)cc1 9822779 ZMBBPWRNYCFYRF-HNNXBMFYSA-N 341.407 4.056 30 40 EIEB COc1cc(OC)c(N/C(S)=N\Cc2ccccc2)cc1Cl 13685271 ZZQUPGHRVWOPTQ-UHFFFAOYSA-N 336.844 4.255 30 40 EIEB O=C(/C=C/Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCO2 44842706 GTVGNEMGZCLLOY-BQYQJAHWSA-N 335.281 4.243 30 40 EIEB Cc1cc([N+](=O)[O-])cc(/C=N/c2ccccc2N2CCCCC2)c1O 66339528 QBBBYGQGJCNDHQ-DEDYPNTBSA-N 339.395 4.350 30 40 EIEB CS[C@@H](C)C(=O)[C@H](C#N)c1nc2cc(C(F)(F)F)ccc2s1 69702505 AKGAQUMYGIDFRE-CBAPKCEASA-N 344.383 4.243 30 40 EIEB CCO[C@](C)(CC(C)C)C(=O)Nc1ccc(OC(C)C)c(C#N)c1 225819197 ZFCUTILDIJJTLT-LJQANCHMSA-N 332.444 4.125 30 40 EIEB O=C(O)/C(Cl)=C(Cl)/C=N/Nc1cc(Cl)cc(Cl)c1 153065 NQHDYNUNPHEATI-GJYOCPRNSA-N 327.982 4.165 30 40 EIEB O=C1CCCC2=C1[C@@H](c1ccccc1)CC(=O)N2c1ccccc1F 1079899 FFIAYGINODNWSI-OAHLLOKOSA-N 335.378 4.353 30 40 EIEB COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(Cl)cc3)S2)cc1 4491534 STVBNDPXBLZJNV-XNTDXEJSSA-N 344.823 4.240 30 40 EIEB C=CCn1cc(CN2CCc3c([nH]c4ccc(Cl)cc34)C2)c(C)n1 36740649 XFVDHBGVPZAANA-UHFFFAOYSA-N 340.858 4.071 30 40 EIEB O=C1/C(=C/c2ccc(F)cc2)COc2ccc(Br)cc21 58167391 XQRDUZUXFVBFDB-YRNVUSSQSA-N 333.156 4.247 30 40 EIEB COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(C)cc2)C1=O 59516322 SIMAOWMZCVUZHT-CPNJWEJPSA-N 347.414 4.181 30 40 EIEB CCOc1ccc(/C=C/C(=O)[C@H](C#N)c2nc3ccccc3o2)cc1 66516717 OLZVIHAMNGEJIJ-YHVDPYDOSA-N 332.359 4.116 30 40 EIEB CCCCCCCCCCCCC/C=C\[C@H](O)[C@@H](CO)NC(C)=O 85605691 BLTCBVOJNNKFKC-LZUVRFFZSA-N 341.536 4.102 30 40 EIEB FC(F)[C@@H](O[C@H](C(F)F)C(F)(F)C(F)F)C(F)(F)C(F)F 100503220 QQNOWWSCPDWDLJ-JCYAYHJZSA-N 346.111 4.071 30 40 EIEB Cc1cc2c(SCCCC3(C#N)CCOCC3)ncnc2s1 225572590 QSYQQGAEYKUZAY-UHFFFAOYSA-N 333.482 4.192 30 40 EIEB CC(C)(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O 13653679 XXGVHQWUCODSOY-YVLHZVERSA-N 340.350 4.393 30 40 EIEB C[C@H]1CCC[C@@H](C)N1/N=C(/S)Nc1ccc(OC(F)F)cc1 13865400 MZONKCXQSXGSCC-PHIMTYICSA-N 329.416 4.164 30 40 EIEB C[C@@H]1CC(=O)C(C(C2=C(O)C[C@@H](C)CC2=O)c2ccccc2)=C(O)C1 17286428 MPEXTZXBEWWPTF-ZHZUQJFRSA-N 340.419 4.392 30 40 EIEB C=CCN(Cc1cccs1)C(=O)NCCOc1cc(C)cc(C)c1 60021417 GHIGHSPKFJSWFX-UHFFFAOYSA-N 344.480 4.142 30 40 EIEB Cc1nnc(-c2cccc(C#N)c2)n1[C@H](C)c1ncc(C(C)(C)C)o1 84291156 BWSAJHLCEKERQO-GFCCVEGCSA-N 335.411 4.020 30 40 EIEB N#Cc1ccc2nc(N[C@@H](CO)c3ccc(Cl)c(F)c3)ccc2c1 92941396 DFCKSTUITKHZCB-KRWDZBQOSA-N 341.773 4.044 30 40 EIEB C#C[C@@]1(O)C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC)CC[C@]4(C)[C@H]3CC[C@]2(C)C1 118927781 JAHJVTROKQOOPI-HNABIGDDSA-N 330.512 4.408 30 40 EIEB CCC[C@](C)(OCC)C(=O)Nc1ccc(O[C@H](C)CC)cc1C#N 225822578 XADINZGGRHWXDL-KUHUBIRLSA-N 332.444 4.269 30 40 EIEB N#CCCN(C(=O)CSc1ccc(Cl)cc1)c1ccccc1 3515045 MSEGZWBCDMPLPL-UHFFFAOYSA-N 330.840 4.379 30 40 EIEB O=C1N/C(=N/c2ccccc2F)S/C1=C/c1c[nH]c2ccccc12 5376626 RQJYRLJWXATJNF-CXUHLZMHSA-N 337.379 4.199 30 40 EIEB CCCOc1c(/C=C/C(=O)c2cccc(O)c2)cccc1OCC 8322466 BTULCBXWLJXQSX-VAWYXSNFSA-N 326.392 4.476 30 40 EIEB C=C(Br)CSc1nnc(C[C@H](C)c2ccccc2)o1 59928590 ADOTXAHYHDMVJP-JTQLQIEISA-N 339.258 4.417 30 40 EIEB CCCCCCCCCCSc1nc(NC(C)=O)nn1C(C)=O 100549611 XDWHMUXQDZRKRV-UHFFFAOYSA-N 340.493 4.129 30 40 EIEB CC[C@H](C)Oc1ccc(/C=N/OCc2ccccc2C#N)cc1OC 408595785 OGWYVRGQXNJIGI-NSMHLIOHSA-N 338.407 4.295 30 40 EIEB Cc1cc(C=O)c(C)n1-c1ccc(OCc2ccc(C#N)cc2)cc1 555345 RDOLSLSRFHINII-UHFFFAOYSA-N 330.387 4.357 30 40 EIEB CC(/C=N/Nc1nnc2c(n1)[nH]c1c(C)cccc12)=C\c1ccccc1 5730769 ODXMZFBZURHPMP-QLCGXXCYSA-N 342.406 4.316 30 40 EIEB CC(/C=N/n1c(-c2ccc(F)cc2)n[nH]c1=S)=C\c1ccco1 5843646 SCWINNPUTGVCOJ-SLCIPMMZSA-N 328.372 4.277 30 40 EIEB COc1cc(C(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)ccc1O 8322775 HGQHBFXQHXDJGF-ZRDIBKRKSA-N 348.402 4.099 30 40 EIEB C=C(C)COc1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1 8570659 RTRNNFRCTBKDHT-UHFFFAOYSA-N 346.770 4.455 30 40 EIEB N#CC1(NC(=O)CNc2ccccc2-c2ccccc2)CCCCC1 11619068 MRXGAXCPKMWFCV-UHFFFAOYSA-N 333.435 4.108 30 40 EIEB CCCCCCN1CCN(/C(=N\CC(C)C)c2ccccc2)CC1 11677753 WRNQYBXJRPAGNS-DQRAZIAOSA-N 329.532 4.287 30 40 EIEB in-man C/C(=N/OC(=O)c1ccccc1Br)c1ccc(C)cc1 12403932 DZXHCQWXNXWLCK-PDGQHHTCSA-N 332.197 4.339 30 40 EIEB CC(C)N1C(=O)/C(=C\c2ccccc2O)S/C1=N\c1ccccc1 17167548 YFSSEVSZKLKLQY-QHHAONBESA-N 338.432 4.405 30 40 EIEB Cc1occc1C(=O)[C@H](C#N)c1nc(-c2ccc(C#N)cc2)cs1 58185908 LZFDIAYLRJAGKF-HNNXBMFYSA-N 333.372 4.073 30 40 EIEB C=CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OCC)cc1 224579636 GXNOEAPQOBFCLH-UHFFFAOYSA-N 345.464 4.083 30 40 EIEB COc1ccc(-c2nnc(SCC#N)n2[C@H]2CCCC[C@H]2C)cc1 2627496 YIPJRWVOQPIIRT-CJNGLKHVSA-N 342.468 4.321 30 40 EIEB O=C(ON=C1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 3042456 JMOOEKYDVDCTTI-UHFFFAOYSA-N 344.326 4.185 30 40 EIEB CO/N=C(/C[S@@](=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 4060192 JTOMXLZEJQUEFU-TXOBRMIJSA-N 342.247 4.152 30 40 EIEB N#Cc1ccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc1 4524137 YOQHGJIPDLZXKM-XNTDXEJSSA-N 328.462 4.092 30 40 EIEB CC(=O)/C(=N/Nc1ccccc1Cl)N1CCCc2ccccc21 4619623 OYWUJOWEXCLXCN-UZYVYHOESA-N 327.815 4.107 30 40 EIEB COc1cc(/C=N/Nc2ccc(C)c(Cl)c2)cc(OC)c1OC 5163469 OYOMBCUOPLTBCR-VXLYETTFSA-N 334.803 4.120 30 40 EIEB O=C(/C=C/C(Cl)=C\c1ccccc1)c1ccc2c(c1)OCCO2 48325094 SSFLIVURUHUENQ-PXARDFSYSA-N 326.779 4.477 30 40 EIEB C/C(=N\Nc1nc2ccccc2n1C)c1sc(C(C)(C)C)nc1C 98054917 HQJQEUGRWYYJDF-CIAFOILYSA-N 341.484 4.472 30 40 EIEB CCOC(=O)/C(Cl)=N/Nc1cc(Cl)c(Cl)cc1Cl 100415155 DMPJJDCXHINUQM-SXGWCWSVSA-N 329.998 4.174 30 40 EIEB C=CCn1c(SCC(=C)C)nc2sc3c(c2c1=O)CC[C@H](C)C3 506959 NGWPVZJJTRKQPB-LBPRGKRZSA-N 346.521 4.437 30 40 EIEB N#Cc1ccc(Cn2cc(C(=O)c3ccco3)c3ccccc32)cc1 560605 ISWWCFBTOVAVLH-UHFFFAOYSA-N 326.355 4.385 30 40 EIEB C/C(=N\OC(=O)c1ccc(Cl)cc1)c1c(C)nc2cc(C)ccn12 1390174 UQZWTXXUKARFNN-FYJGNVAPSA-N 341.798 4.186 30 40 EIEB CS/C(=N\C#N)S/C=C/C(=O)c1cccc(Br)c1 4697434 WLSPQWAVMHBWEB-VBDSQWIBSA-N 341.255 4.079 30 40 EIEB O=C1COc2ccc(C(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2N1 5335732 WVIGQHFCNHFMKB-GORDUTHDSA-N 348.185 4.220 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C/c2cc3ccccc3nc2Cl)cc1 5379686 VQIZRZGZXFLLIC-VCHYOVAHSA-N 326.743 4.242 30 40 EIEB COc1ccc([C@H]2CCCN2Cc2cc(C#N)ccc2F)c(OC)c1 11439901 CHNXBSWYRIXNKI-LJQANCHMSA-N 340.398 4.052 30 40 EIEB CCOc1cc(C#N)ccc1OCc1ccc(Br)cc1 11953135 UNOKVXMVSMYLNR-UHFFFAOYSA-N 332.197 4.298 30 40 EIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCc4ccccc4)[C@H]3C[C@H]12 36367778 MJVYKYYKLLTUEQ-AIYVTKCESA-N 339.479 4.090 30 40 EIEB biogenic C=CCNc1oc(-c2ccc(OCc3ccccc3)cc2)nc1C#N 39841513 COFNVBQZJQPDEV-UHFFFAOYSA-N 331.375 4.390 30 40 EIEB Cc1cc(C)nc([C@H](C#N)C(=O)c2cccc(-c3nc(C)cs3)c2)n1 78869142 KFXTWMVYKPZYBN-MRXNPFEDSA-N 348.431 4.015 30 40 EIEB Cc1cccc(-n2c(C)cc(/C=N\Nc3nc(C)cc(C)n3)c2C)c1 83316580 DZZFRTZEMCOIML-MTJSOVHGSA-N 333.439 4.255 30 40 EIEB CC(C)(C)[S@@](=O)Cc1cccc(NCc2cccc(C#N)c2)c1 96482894 UXUFJYRDIKKATB-HSZRJFAPSA-N 326.465 4.218 30 40 EIEB COc1ccc(C/N=C/c2nc(-c3ccccc3)[nH]c2Cl)cc1 100359439 ZPQQWNWOZLUVLO-UDWIEESQSA-N 325.799 4.358 30 40 EIEB Cc1ccc(S(=O)(=O)[C@@H]2CCC=CCCC=CCC/C2=N/O)cc1 1559627156 LZPCWHPNKSUAAF-WIYJMRLMSA-N 347.480 4.434 30 40 EIEB CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C(\C)[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 111640850 XDNZAFQXRHXLSR-UFWWEDMZSA-N 348.512 4.291 30 40 EIEB C=CCOc1c(Cl)cc(CNc2cccc(C(=O)O)c2)cc1OC 408602928 BNCOJKOIQBLGDU-UHFFFAOYSA-N 347.798 4.224 30 40 EIEB CCOc1cc(/C=N/c2c(C)nn(-c3ccccc3)c2C)ccc1O 408975582 NLGWRYYFXJYKIO-FYJGNVAPSA-N 335.407 4.344 30 40 EIEB CCOc1ccc(Nc2oc(COc3ccccc3)nc2C#N)cc1 108466 HANVIVXSWFQOAC-UHFFFAOYSA-N 335.363 4.268 30 40 EIEB N#CC[C@H](C[C@@H](CC#N)C(=O)c1ccccc1)C(=O)c1ccccc1 2271862 NCZTWKGRVOLRBZ-RTBURBONSA-N 330.387 4.202 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2ccco2)C[C@H]1c1cccc(Cl)c1 6758280 HUCDVQSVPBEBKM-MAUKXSAKSA-N 344.794 4.252 30 40 EIEB O=C1/C(=C/c2cc(Cl)cc3c2OCOC3)CCc2ccccc21 8782946 BAFJIUKORVETPI-NTUHNPAUSA-N 326.779 4.419 30 40 EIEB Cc1ccc(CC(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)cc1 12775563 PMXKJQAGHOJQIS-UHFFFAOYSA-N 347.443 4.095 30 40 EIEB CCCCn1nc(C)c(/C=C/C(=O)Oc2ccc(C#N)cc2)c1Cl 14077467 OITYIKZYLIDNOD-MDZDMXLPSA-N 343.814 4.136 30 40 EIEB C(=N\Nc1nnc2c3ccccc3c3ccccc3c2n1)\c1ccco1 17201601 KJACPKAZFHHJRK-MTJSOVHGSA-N 339.358 4.370 30 40 EIEB Cc1c(C)n(C)c2ccc(C(=O)Nc3cn4ccccc4c3C#N)cc12 32603895 PHXFQSPMYQSETG-UHFFFAOYSA-N 342.402 4.172 30 40 EIEB CSc1ccc(C/N=C/c2cc(Br)ccc2O)cc1 44835642 BJEBJXDTSHBGTI-LICLKQGHSA-N 336.254 4.496 30 40 EIEB N#C[C@@H](C(=O)c1csc(-c2cccc(Cl)c2)n1)c1ccccn1 49457191 WQKAKCPBCXKLSD-CYBMUJFWSA-N 339.807 4.349 30 40 EIEB Cc1ccc(C(=O)[C@@H](C#N)c2nc(-c3ccc(C#N)cc3)cs2)o1 66545366 SUYRYTNETWTOIW-CQSZACIVSA-N 333.372 4.073 30 40 EIEB C=C(C)CN(CC)C(=O)Nc1ccc(NC(C)=O)cc1C(F)(F)F 71856962 GPATUKQAQLAUPB-UHFFFAOYSA-N 343.349 4.094 30 40 EIEB Cc1ccc(Cc2c(N)cc(C#N)n2CCOc2ccccc2C)cc1 225862147 OPVYQAOAIWBGMZ-UHFFFAOYSA-N 345.446 4.229 30 40 EIEB COc1ccc(NC(=O)O/N=C(/c2ccccc2)c2ccncc2)cc1 315468 HBSPPPYVMAUNGN-NMWGTECJSA-N 347.374 4.091 30 40 EIEB CCOc1ccc(NC(=S)N/N=C/c2c(C)cc(C)cc2C)cc1 3267473 RVMXGBAGBWAGBW-UDWIEESQSA-N 341.480 4.331 30 40 EIEB CCOc1cc(/C=C2\CCC/C(=C(/O)C(F)(F)F)C2=O)ccc1O 5790052 ADVUXHUTICCYDS-NJAVVXAXSA-N 342.313 4.302 30 40 EIEB N#C[C@]1(c2nc3ccccc3s2)Cc2c(F)cccc2N2CCC[C@H]21 6566422 XRLHFAJLQSUKJX-AZUAARDMSA-N 349.434 4.422 30 40 EIEB C=CCSc1nnc(NC(=O)c2oc3ccccc3c2C)s1 6836505 SWQKIIIVIPQLFB-UHFFFAOYSA-N 331.422 4.123 30 40 EIEB C/C(=N\OCC(=O)N1c2ccccc2C[C@H]1C)c1cc2ccccc2o1 7141000 AYKFNBFCLWVPEF-CVZTXRPJSA-N 348.402 4.151 30 40 EIEB C[C@H](NC(=O)Nc1ccc(C#N)cc1)c1ccc(OC(F)(F)F)cc1 31663437 BGVGAMNOSWSLHC-NSHDSACASA-N 349.312 4.340 30 40 EIEB CC(C)c1ccc([C@@H]2CC(=O)C3=CN[C@H]4CCCC[C@H]4N=C3C2)cc1 35999506 WGTNDBJFAOBDBF-YSIASYRMSA-N 336.479 4.496 30 40 EIEB O=C(/C=C/c1csc(-c2ccccn2)n1)c1ccc([N+](=O)[O-])cc1 44012735 LUEPEWABSZFJAF-RMKNXTFCSA-N 337.360 4.009 30 40 EIEB N#C[C@@H](C(=O)Nc1ccccc1F)c1nc(-c2ccccc2)cs1 89851279 CBGFMRYBXQEPKV-ZDUSSCGKSA-N 337.379 4.195 30 40 EIEB O=C(c1cccs1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 101475293 WQBQWHXIFWXSSQ-UHFFFAOYSA-N 330.171 4.399 30 40 EIEB C[C@@H]1CCc2c(sc(/N=C/c3ccc([N+](=O)[O-])cc3)c2C#N)C1 295607 KIKOPFUBFITCRR-VURRPDKYSA-N 325.393 4.403 30 40 EIEB C=CCNc1cc(C[S@](=O)c2ccccc2)nc(-c2ccccc2)n1 3104608 DMBNHCLFZSQWGC-RUZDIDTESA-N 349.459 4.049 30 40 EIEB COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccc(OC(C)C)cc2)c1C 4023517 UBCGYRVKOUXAFT-DHZHZOJOSA-N 341.407 4.101 30 40 EIEB biogenic O=C1N/C(=N/c2cccc(Cl)c2)S/C1=C\c1cccc(F)c1 15016295 LWFWDZPGSCUXCC-ZSOIEALJSA-N 332.787 4.371 30 40 EIEB CC1(C)CC(=O)C2=C(C1)N[C@H]1CCCC[C@@H]1N=C2Nc1ccccc1 21123149 VQNKQNJSFVYCFG-HOTGVXAUSA-N 337.467 4.055 30 40 EIEB COc1ccc(C2=NN/C(=N\c3cccc(C)c3C)SC2)cc1F 21702375 UYCYNSGQXWOCHL-UHFFFAOYSA-N 343.427 4.179 30 40 EIEB CCCN(Cc1ccc(C#N)cc1)C(=O)c1cc(Cl)ccc1F 32796983 HILQTDNMILUOAM-UHFFFAOYSA-N 330.790 4.403 30 40 EIEB COc1ccc(F)cc1C(=O)Nc1ccccc1SCCC#N 78568603 GUYDQIUJWSGAOC-UHFFFAOYSA-N 330.384 4.092 30 40 EIEB Fc1c(F)c(OCC(F)(F)F)c(F)c(F)c1OCC(F)(F)F 95671242 NCCSGSHEUXXWIL-UHFFFAOYSA-N 346.120 4.125 30 40 EIEB Cc1c(Cc2ccc(Cl)cc2)c(=O)n2c([nH]c3ccccc32)c1C#N 100152372 RFXOPZXFZUYPPA-UHFFFAOYSA-N 347.805 4.205 30 40 EIEB N#Cc1cc(N)c(Cc2ccc(Cl)cc2)n1Cc1ccccc1F 225854777 QDTPHCJRLHANAH-UHFFFAOYSA-N 339.801 4.374 30 40 EIEB O=C1CCCC2=C1C1(C[C@H]3c4ccccc4CCN23)SCCS1 519214 DWJVNFIPXHDTCZ-INIZCTEOSA-N 343.517 4.173 30 40 EIEB biogenic N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2)cc1 5280015 BEIVFPHQBWFNSF-CCEZHUSRSA-N 349.393 4.428 30 40 EIEB C=CCOc1cccc(NC(=O)[C@@H](CC)Oc2ccccc2C)c1 8904951 ZMCMSVGCMDNWAO-GOSISDBHSA-N 325.408 4.356 30 40 EIEB CCc1ccc([C@H]2C(C(C)=O)=C(C)Nc3nc4ccccc4n32)cc1 13639967 ZNFVKABUZJRYDT-FQEVSTJZSA-N 331.419 4.477 30 40 EIEB C/N=c1/scc(-c2ccccc2F)n1/N=C/c1ccc(C)cc1C 102960244 FNUWZRBENSNARO-GBMPFIQJSA-N 339.439 4.385 30 40 EIEB N#Cc1ccc(Oc2ccc(NC(=O)NCc3ccncc3)cc2)cc1 124200955 MGWABSUNJCEQRE-UHFFFAOYSA-N 344.374 4.067 30 40 EIEB Cc1ccc(CSc2nncn2/N=C/c2ccc(Cl)cc2)cc1 147653 VJSMOEVZCLQEAZ-KEBDBYFISA-N 342.855 4.414 30 40 EIEB COc1cccc(C(=O)CSc2nc3c(C)cccc3cc2C#N)c1 410794 ZLRKMFJSZIAJBA-UHFFFAOYSA-N 348.427 4.399 30 40 EIEB N#C[C@]12CCCC[C@H]1C[C@H]1CCCC[C@]1(C#N)N2Cc1cccnc1 13202514 CQUGUAYZDBOGML-PLACYPQZSA-N 334.467 4.192 30 40 EIEB O=C1CCCC2=C1C(c1cccc(Cl)c1)C1=C(CCCC1=O)N2 19596585 AOTYNLSCPOWRTD-UHFFFAOYSA-N 327.811 4.041 30 40 EIEB Cc1cc(C(=O)[C@@H](C#N)c2nc(-c3ccc(Cl)cc3)cs2)no1 71859282 ATYMSRISVXXCCI-GFCCVEGCSA-N 343.795 4.250 30 40 EIEB F[C@H](C(F)(F)F)C(F)(F)COCC(F)(F)[C@@H](F)C(F)(F)F 78067973 NZTJEUOBZCMJEU-ZXZARUISSA-N 346.111 4.074 30 40 EIEB CC(=O)C1=C(O)OC(C)=C[C@]12Nc1cc(-c3ccccc3)ccc1O2 100489864 FNZQHTLYAGWINC-HXUWFJFHSA-N 335.359 4.147 30 40 EIEB CC(C)Oc1ccc2ccccc2c1C/N=C(/O)N1CCCCO1 328725078 YYHZVYDWOCSCPE-UHFFFAOYSA-N 328.412 4.068 30 40 EIEB Cn1c(SCc2ccc(C#N)cc2)nnc1-c1cccc(Cl)c1 2325674 YSNDQYSJPMXGKV-UHFFFAOYSA-N 340.839 4.299 30 40 EIEB C=C(C)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 2623596 KZTUCJJZXCIPGD-UHFFFAOYSA-N 340.423 4.252 30 40 EIEB CCCCC#Cc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 3997440 JERVDTMQMZMJMZ-UHFFFAOYSA-N 327.449 4.338 30 40 EIEB C/C(=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc(N)c1 6405461 ZKYKXMXBJMRGII-AWQFTUOYSA-N 338.289 4.032 30 40 EIEB O=C1N/C(=N/c2cccc3ccccc23)S/C1=C\c1ccc(O)cc1 12032519 WSMYYAFIJYCYDL-PDGQHHTCSA-N 346.411 4.437 30 40 EIEB C(=N/Nc1cccc2cccnc12)\c1cnc(-c2ccccc2)nc1 13957156 XWISHUBWYJWFFV-ZVHZXABRSA-N 325.375 4.138 30 40 EIEB C=C(Cl)CSc1nnc(Nc2cccc(NC(C)=O)c2)s1 32778998 GDCYVUQRDMIFQU-UHFFFAOYSA-N 340.861 4.085 30 40 EIEB O=C(/C=C/c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1)NO 226290736 ZYBNKBOWKVXVIM-DUXPYHPUSA-N 332.570 4.425 30 40 EIEB C=C[C@]1(C)C=C(C(=O)O)[C@]2(CC1)OC(=O)[C@H]1C(C)(C)CCC[C@]12C 253401598 NJINLJYSRIASTQ-GAZPGATBSA-N 332.440 4.112 30 40 EIEB biogenic,in-vitro CC(C)(C)c1nnc(C/N=C(/O)N2CCC(C(C)(C)C)CC2)s1 329880484 NPKXQGNUNXFTID-UHFFFAOYSA-N 338.521 4.008 30 40 EIEB CC(O)=Nc1ccc(NC(O)=Nc2cc3c(cc2Cl)OCO3)cc1 330032903 UHHSKLOCWHXPOC-UHFFFAOYSA-N 347.758 4.334 30 40 EIEB C=CCC(CC=C)(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 95881 ZLDRHCHBRMLPGQ-UHFFFAOYSA-N 341.476 4.321 30 40 EIEB Cc1cccc(C)c1NC(=O)CCCC(=O)[C@@H](C#N)c1ccccc1 1617720 UABACJFPWNRKAW-SFHVURJKSA-N 334.419 4.289 30 40 EIEB C#C[C@@]1(O)CC[C@H]2[C@H]3CCC4=Cc5oncc5C[C@@]4(C)[C@@H]3CC[C@@]21C 3830628 POZRVZJJTULAOH-AZWPUGGCSA-N 337.463 4.221 30 40 EIEB CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1F 4626426 NKJVEYAMPMBTSL-RDTXWAMCSA-N 347.430 4.327 30 40 EIEB O=C(NCC/N=C/c1cccc(Oc2ccccc2)c1)c1ccccc1 4680961 XKNJNISVVIVUTL-HAVVHWLPSA-N 344.414 4.328 30 40 EIEB N#Cc1cccc(NC(=S)Nc2ccc(OC(F)(F)F)cc2)c1 7368187 BLUFHGCSCCIUHI-UHFFFAOYSA-N 337.326 4.266 30 40 EIEB C=C(C)CSc1ncnc2c1oc1nc3c(cc12)COC(C)(C)C3 13207131 SAMQDXKORCTPDY-UHFFFAOYSA-N 341.436 4.291 30 40 EIEB S=C(N/N=C/C=C/c1ccccc1)NC12CC3CC(CC(C3)C1)C2 16919419 ZNKDQFFAMQEZSJ-WXEZRFCZSA-N 339.508 4.119 30 40 EIEB Cc1c(CN[C@@H](C)CCc2ccc(OC(C)C)cc2)cc(C#N)n1C 48363724 SVPZBQLTPMYBMM-INIZCTEOSA-N 339.483 4.103 30 40 EIEB C=CCOc1ccc(C(=O)Nc2nnc(SCC(C)C)s2)cc1 223076091 DYSWRIVOOGOSDP-UHFFFAOYSA-N 349.481 4.103 30 40 EIEB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C#CCl 245240729 SCKRQJZQWRFQPI-WMKCGOMXSA-N 348.914 4.241 30 40 EIEB Cc1cc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)ccc1Br 408904702 NHLXDBYLCSCGRI-LZYBPNLTSA-N 335.157 4.122 30 40 EIEB CCOc1ccc(/C=C2\CCc3cc(OC)ccc3C2=O)cc1OC 214485 UMHPOZBAQCMRPD-LFIBNONCSA-N 338.403 4.315 30 40 EIEB CCCc1ccc(O)c(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1 4676581 AFZHIIVDJMBDOM-GIJQJNRQSA-N 334.759 4.363 30 40 EIEB COc1ccc2ccc(O[C@@H](C)C(=O)Nc3cccc(C#N)c3)cc2c1 5365681 YVZDKWHPBWCMAX-AWEZNQCLSA-N 346.386 4.126 30 40 EIEB Cc1cc(O)nc(N/N=C(\N=N\c2ccccc2C)c2ccccc2)n1 8927699 UOJQQOPRXHEBHJ-KEHXRJDYSA-N 346.394 4.357 30 40 EIEB C#CCOc1ccc(/C=N/NCc2c(Cl)cccc2Cl)cc1 9196924 ZEZFNALSKHIZQP-RGVLZGJSSA-N 333.218 4.129 30 40 EIEB O=[N+]([O-])c1cccc(/C=N\N=C2c3ccccc3-c3ccccc32)c1O 36075071 CNEZTGQSLMTCBY-MTJSOVHGSA-N 343.342 4.152 30 40 EIEB N#C[C@@H](C(=O)Cc1cccc2ccccc12)c1nc2ccccc2o1 41546515 VNBQVHGKIHNGQC-KRWDZBQOSA-N 326.355 4.400 30 40 EIEB CCOc1cccc(/C=C/C(=O)c2ccc(Br)cc2)c1O 72333015 JMUXDILAUXTVTI-DHZHZOJOSA-N 347.208 4.450 30 40 EIEB O=C(NCC#Cc1ccccc1)C1(c2cccc(F)c2)CCCCC1 84517711 MYHNWCZAFFYKSN-UHFFFAOYSA-N 335.422 4.196 30 40 EIEB CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C(/C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1 102335681 XDNZAFQXRHXLSR-XUCNPDKBSA-N 348.512 4.291 30 40 EIEB CN(C)/C(=N\C(=S)Nc1ccccc1)SCc1ccccc1 104276711 MAABATQUMLGPPA-HTXNQAPBSA-N 329.494 4.234 30 40 EIEB C=CCOc1cccc(NC(=O)CSCc2ccccc2F)c1 222703479 WYLOGGDRTYFXCD-UHFFFAOYSA-N 331.412 4.262 30 40 EIEB Cc1cccc([C@@H]2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)c1 4348430 QOPZQWAVRPVEJS-LJQANCHMSA-N 341.410 4.297 30 40 EIEB CCOc1cc(/C=N/Nc2cc(C)nc3ccc(C)cc23)ccc1O 5006957 OWMKITNVFDMYFR-CIAFOILYSA-N 335.407 4.402 30 40 EIEB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(CC#N)cc1 8062176 QEZRMYKEOZJLIV-UHFFFAOYSA-N 328.799 4.202 30 40 EIEB Cc1sc(NC(=O)COc2ccc(C(C)C)cc2)c(C#N)c1C 9142100 WFMIAZCHHMOKJP-UHFFFAOYSA-N 328.437 4.378 30 40 EIEB COc1ccc([C@H]2CCCCCN2C(=O)c2cccc(C#N)c2)cc1 12787960 KCYHLPHIZLAEDH-HXUWFJFHSA-N 334.419 4.324 30 40 EIEB CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)COc1ccc(C#N)cc1 72277189 CQHLIKHSVVFTQR-SFTDATJTSA-N 348.446 4.122 30 40 EIEB COc1ccc(/C=C2/CSc3c(F)cccc3C2=O)cc1OC 96925166 YAOYTVFXHLSIAA-WQLSENKSSA-N 330.380 4.215 30 40 EIEB COc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C)C3)ccc1O 289326 AOIBVXLIRCSRKC-KKBVUKDESA-N 326.421 4.209 30 40 EIEB O=C(c1cc(Cl)sc1Cl)[C@H]1O[C@@H]1C(Cl)(Cl)Cl 550728 JCXDLQVDYARZGH-RITPCOANSA-N 340.442 4.375 30 40 EIEB C[C@]12CC[C@@H]3[C@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@H]1CC[C@]21CO1 4024557 OULYBQZTBUFJRZ-XUDSTZEESA-N 344.495 4.461 30 40 EIEB biogenic CC(C)(C)c1cc(/C=N/Nc2cnccn2)cc(C(C)(C)C)c1O 4671199 QVGZGEGDNGWUQQ-SSDVNMTOSA-N 326.444 4.223 30 40 EIEB COc1cc(/C=N\N=C(/S)Nc2ccccc2)ccc1OC(C)C 5333248 YRQWCWSHXDQWEE-UNOMPAQXSA-N 343.452 4.214 30 40 EIEB Cc1cc(O)cc2c1C(=O)/C(=C/c1ccc(Br)cc1)O2 6670007 HGTSLZQIPGEENR-AUWJEWJLSA-N 331.165 4.079 30 40 EIEB C[C@H](Sc1ccc2ccccc2n1)C(=O)Nc1cccc(C#N)c1 8706733 RWKGBQCZZCVNPB-ZDUSSCGKSA-N 333.416 4.226 30 40 EIEB N#Cc1cccc([C@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)c1 10950500 GXZPOAUGJGJXKG-NRFANRHFSA-N 339.398 4.325 30 40 EIEB CC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(C(C)C)cc1)C2=O 13548351 OBMGXBNDFFKVLY-JMIUGGIZSA-N 336.387 4.394 30 40 EIEB biogenic Cc1ccc(CCC2CCN(C(=O)c3cccc(C#N)c3)CC2)cc1 22068514 UOYCDIYHRUYXQC-UHFFFAOYSA-N 332.447 4.352 30 40 EIEB CCc1ccc(C(=O)C[n+]2c(C)n(C(F)F)c3ccccc32)cc1 26442127 VBYPDAGOAYLFID-UHFFFAOYSA-N 329.370 4.078 30 40 EIEB Cc1cccc(/N=C2\C(=O)N(CN3CCCCC3)c3ccccc32)c1C 33600801 JXDGUWDQEAWGRS-LNVKXUELSA-N 347.462 4.214 30 40 EIEB CC(C)(CC(=O)O)CC(=O)Nc1sc2c(c1C#N)CCCCCC2 55150914 LDOVIFTWZZNWGI-UHFFFAOYSA-N 348.468 4.108 30 40 EIEB CC(C)OCCCNc1oc([C@H]2C[C@H]2c2ccccc2)nc1C#N 96346454 BQNVNLGDIVYEEB-HOTGVXAUSA-N 325.412 4.044 30 40 EIEB N#Cc1ccc(Oc2ccccc2N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 101028345 UVBIZGSKIDMXEZ-IAGOWNOFSA-N 346.386 4.030 30 40 EIEB Cc1nscc1C(=O)[C@H](C#N)c1nc2cc(Cl)ccc2s1 180440403 BAGQPYZOSBKPTR-VIFPVBQESA-N 333.825 4.205 30 40 EIEB C=CCOc1ccc(C(=O)NCCCc2ccccc2OCC)cc1 219640002 AUMQKLSIVNKLJP-UHFFFAOYSA-N 339.435 4.013 30 40 EIEB CCOC(=O)c1cccc(/N=C\c2ccc(N3CCCC3)c(F)c2)c1 409066223 KKTPVIGBLMEDGV-HMAPJEAMSA-N 340.398 4.353 30 40 EIEB Cc1cccc(/N=C\c2cc([N+](=O)[O-])cc(Br)c2O)c1 409071479 OWAWVDPZONKJLM-PXNMLYILSA-N 335.157 4.122 30 40 EIEB C#CCOc1ccc(Cl)cc1/C=C1\C(=O)N(CC)c2ccccc21 409118736 UGABSYMCBKEZQS-LGMDPLHJSA-N 337.806 4.259 30 40 EIEB C=CC[C@H]1N(C(=O)c2cc(-c3ccc(C)o3)[nH]n2)CCCC1(C)C 1639766765 XNQFKJBJSCAUHE-QGZVFWFLSA-N 327.428 4.185 30 40 EIEB O=C1/C(=C/c2ccncc2)Oc2cc(OCc3ccccc3)ccc21 5178209 NAGPLHXCYDUXQG-NDENLUEZSA-N 329.355 4.277 30 40 EIEB C=CCNCc1cc(Br)ccc1OCc1ccccc1 6855856 SDXPCTQUGJUYPJ-UHFFFAOYSA-N 332.241 4.304 30 40 EIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCCCCC4)[C@H]3C[C@H]12 12882915 HGUYEXNOAZEXIV-TWHPPBISSA-N 331.500 4.177 30 40 EIEB biogenic CC(=O)c1cc(C#N)c(SCCCOc2cccc(C)c2)nc1C 23080905 OFNAGQLEKSKKLA-UHFFFAOYSA-N 340.448 4.334 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C(/c2ccccc2)[C@@H]2C3C[C@H]4C2[C@@H]4C3)cc1 100943663 FVBFLXKXNFGGAS-NWHNNUJFSA-N 333.391 4.313 30 40 EIEB N#C[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccsc1 130462413 IOKCPDJETRBWPB-GFCCVEGCSA-N 339.203 4.016 30 40 EIEB C#C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)C1 2049238299 DJTOPBVAPKKSCO-RGLWXPGGSA-N 330.512 4.144 30 40 EIEB CC(=O)Nc1ccc(/N=C/c2cccn2-c2ccc(N(C)C)cc2)cc1 4748961 XZWVUNKWIPTFQI-PXLXIMEGSA-N 346.434 4.252 30 40 EIEB O=C(O)c1ccc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)cc1 6283403 WQKNFJIWBGSTAM-UHFFFAOYSA-N 344.322 4.107 30 40 EIEB CCNc1oc(-c2ccc(COc3ccc(Cl)cc3)o2)nc1C#N 8654596 KCYXXJWNIFYZJG-UHFFFAOYSA-N 343.770 4.470 30 40 EIEB C[C@H]1CCc2c(sc(NC(=O)c3ccc(C#N)cc3F)c2C#N)C1 14258589 HIZGJNRGDPLYEE-JTQLQIEISA-N 339.395 4.008 30 40 EIEB Cc1ccc(C(=O)/C=C2\OCC(C)(C)N2C(=O)c2ccc(C)cc2)cc1 36625118 UTZUXIRMVYMIIX-MOSHPQCFSA-N 349.430 4.279 30 40 EIEB Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(-c2ccccc2)cc1 580326 BFKYVFUPNSGPBF-ZMOGYAJESA-N 341.418 4.235 30 40 EIEB C[C@@H]1CCc2c(sc3ncnc(OCc4ccc(C#N)cc4)c23)C1 2640050 MFFOTGKCVMQEOR-GFCCVEGCSA-N 335.432 4.267 30 40 EIEB CN(C)/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 3262490 VCBVEFOKSXIXRL-FYJGNVAPSA-N 330.391 4.181 30 40 EIEB CC1(C)CC(=O)C(Br)=C(Nc2ccccc2[N+](=O)[O-])C1 5177981 WVRCPBAGPOWMPB-UHFFFAOYSA-N 339.189 4.002 30 40 EIEB CSc1ccc(/C=C(\C(=O)C(=O)O)c2ccc3ccccc3n2)cc1 5657519 ARKQSTIMTKDNMX-VBKFSLOCSA-N 349.411 4.151 30 40 EIEB Cc1ccc(OC(F)F)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1 8321657 FBUOMKFELKSVIL-VMPITWQZSA-N 333.290 4.401 30 40 EIEB C[C@H]1CCC[C@H](C)N1/N=C(/S)Nc1ccc(OC(F)F)cc1 8687444 MZONKCXQSXGSCC-QWRGUYRKSA-N 329.416 4.164 30 40 EIEB COc1ccccc1CN/N=C/c1cccc(OCc2ccccc2)c1 20762222 KKRJURKYKMSVDV-HZHRSRAPSA-N 346.430 4.398 30 40 EIEB CCOC(=O)c1c(COc2cccc(C#N)c2)nc2ccccc2c1C 40159359 TWDUKOSDBFCBLY-UHFFFAOYSA-N 346.386 4.171 30 40 EIEB N#C[C@@H](C(=O)CCCc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1 41497908 OLPJQMBPKJBCQU-INIZCTEOSA-N 342.402 4.243 30 40 EIEB CN(Cc1cccc(C#N)c1)C(=O)C[C@@H](c1ccccc1)C(F)(F)F 69520016 GUPZNFIFZALKIU-KRWDZBQOSA-N 346.352 4.253 30 40 EIEB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C#N)C(=O)/C=C/c1cccc(F)c1 103483198 XAFZMXLIVBJLIC-FVNWOWOISA-N 346.361 4.220 30 40 EIEB CCCCc1nc(SCc2ccccc2Cl)nc(N)c1C#N 225892829 XOKCMNYTMQVNDE-UHFFFAOYSA-N 332.860 4.219 30 40 EIEB N#C[C@@]1(Cl)C2c3ccccc3C(c3ccccc32)[C@]1(Cl)C#N 255187334 CUQTXALVPLDJID-OPQOLIRYSA-N 325.198 4.280 30 40 EIEB COc1ccc2ccccc2c1-c1c2c([nH]c(=N)c1C#N)CCCC2 408980842 SZCXETXRQQMYAC-UHFFFAOYSA-N 329.403 4.073 30 40 EIEB COc1ccc(C(=O)Nc2sc3c(c2C#N)C[C@@H](C)CC3)cc1 169010 HPPXAOAYJFQKKK-NSHDSACASA-N 326.421 4.005 30 40 EIEB Cc1ccsc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 6861320 YQSNEXOWAKLJGP-FYJGNVAPSA-N 345.427 4.316 30 40 EIEB CCOc1ccc(C(=O)/C=C/c2csc(-c3ccccn3)n2)cc1 40139694 UZGIAYBQVMUGHA-DHZHZOJOSA-N 336.416 4.500 30 40 EIEB Cc1ccc([C@H]2C[C@@H]2C(=O)Nc2nc(C)c(SCC#N)s2)s1 69418887 FYZNPQCCXZVKMK-QWRGUYRKSA-N 349.506 4.179 30 40 EIEB C=CCc1c(C)nc2c(-c3ccc(Cl)cc3)c(CC)nn2c1O 101328604 APQDDJOMWLWOSH-UHFFFAOYSA-N 327.815 4.355 30 40 EIEB CCCOc1ccc(NC(=O)C2(OCC)CCCCCC2)cc1C#N 225830690 CMIORBVNTBAJIP-UHFFFAOYSA-N 344.455 4.415 30 40 EIEB C#CCOc1c(Cl)cc(/C=C2\C(=O)Nc3ccccc32)cc1Cl 409113119 DNJJKUPXYSDDHR-JYRVWZFOSA-N 344.197 4.498 30 40 EIEB CCCCOC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F 1565661193 CLMVTQJAGUNXMN-UHFFFAOYSA-N 332.187 4.111 30 40 EIEB FC(F)(F)c1cccc(/N=C(/c2ccccc2)N2CCOCC2)c1 338121 RHBZWGJJZIFTSY-XLNRJJMWSA-N 334.341 4.116 30 40 EIEB N#C[C@H](c1ccc(Br)cc1)N1CCC(c2ccccc2)=N1 1441938 NYLITHJIOLXLBE-QGZVFWFLSA-N 340.224 4.124 30 40 EIEB COc1ccc(/C(C)=N/Nc2ncc(Cl)cc2Cl)c(OC)c1 5934758 DIZZDTXNNFWGDC-DJKKODMXSA-N 340.210 4.242 30 40 EIEB O=C1/C(=C/c2cccc(NC(=O)C(F)(F)F)c2)CCc2ccccc21 11287264 HAVBZQVEHNMZOR-GXDHUFHOSA-N 345.320 4.400 30 40 EIEB N#Cc1c(COC(=O)c2cc(F)c(F)cc2Cl)cn2ccccc12 14897383 RMLSBMYXHMLQQO-UHFFFAOYSA-N 346.720 4.100 30 40 EIEB Cc1ccc(/C=C/C(=O)c2ccc(F)cc2N(C)C)cc1[N+](=O)[O-] 79105032 UEOMULJWJOUHNK-RMKNXTFCSA-N 328.343 4.004 30 40 EIEB CC[C@@H](C)CN(C)C(=O)Nc1cccc(Oc2ccc(C#N)cn2)c1 96422066 MMXUPOMAHBKXIA-CQSZACIVSA-N 338.411 4.255 30 40 EIEB CCOC(=O)c1ccccc1/N=C/C=C(\O)c1ccc(OC)cc1 102765856 UXHKXKMTEJNAFU-KCAJXKFRSA-N 325.364 4.173 30 40 EIEB O=C1Nc2c(F)cc(F)cc2/C1=N/Nc1ccc(Cl)cc1Cl 223750751 LAUKVFRBGVTEFF-UHFFFAOYSA-N 342.132 4.040 30 40 EIEB CCCOC1(C(=O)Nc2ccc(OC(C)C)cc2C#N)CCCCC1 225851914 FPIBCELTXXPJEF-UHFFFAOYSA-N 344.455 4.413 30 40 EIEB CCOc1c(OC)cc(C#N)cc1C(=O)Nc1ccc2ccccc2c1 408580566 CJUYHDUYEIUACQ-UHFFFAOYSA-N 346.386 4.371 30 40 EIEB Cc1ccc2nc([C@@H]3CCCN3Cc3cccc(C#N)c3F)[nH]c2c1 515291956 AEFQBNSEHLWDPU-SFHVURJKSA-N 334.398 4.219 30 40 EIEB COc1cc(C#N)ccc1C(=O)N[C@@H](C)c1csc2ccccc12 1539753490 HTXILAIMGNVSHN-LBPRGKRZSA-N 336.416 4.273 30 40 EIEB N#Cc1ccc(-c2ccc(OC(=O)COc3ccc(F)cc3)cc2)cc1 7842925 BDXOVBYBQQEKHS-UHFFFAOYSA-N 347.345 4.349 30 40 EIEB Cc1cc(C)c2c(n1)O[C@]1(C(F)(F)F)Oc3ccccc3C=C1C2=O 9304680 CSKHEDYHUGDCPO-QGZVFWFLSA-N 347.292 4.008 30 40 EIEB C=CCOC(=O)/C=C/c1ccc(OCc2ccc(C)cc2)c(OC)c1 216891207 KUMQKSIBTUVSKF-ZRDIBKRKSA-N 338.403 4.325 30 40 EIEB C[C@H]1C[C@H](C)CN(c2c(N)cc(C#N)n2Cc2ccc(Cl)cc2)C1 225867953 VPWJVXAKJGJGFU-KBPBESRZSA-N 342.874 4.126 30 40 EIEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(F)cc2)S1 408872232 BNWFSLWZXHKXDN-YBEGLDIGSA-N 342.395 4.034 30 40 EIEB C=CCOc1cccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c1 409340438 XGHGUQQZTHNYIJ-LGMDPLHJSA-N 337.400 4.492 30 40 EIEB COc1ccc(C(=O)CSc2nc3ccc(C)cc3cc2C#N)cc1 422248 MBLXEXQRGBKCCE-UHFFFAOYSA-N 348.427 4.399 30 40 EIEB C[C@H]1CCc2c(sc(NC(=O)c3cccnc3Cl)c2C#N)C1 572101 GLDRZDLJDNPWTR-VIFPVBQESA-N 331.828 4.045 30 40 EIEB Cc1ccccc1OCc1nnc(SCc2ccccc2C#N)o1 9198508 HOJOMISMAQMTLR-UHFFFAOYSA-N 337.404 4.121 30 40 EIEB C[C@]12C/C(=C\O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 18038456 ICMWWNHDUZJFDW-CCTJMHFWSA-N 332.484 4.401 30 40 EIEB in-vitro Brc1cccc(/C=N\Nc2nc3c(s2)CCCC3)c1 31854625 WVLJDAUFVWVHMK-SXGWCWSVSA-N 336.258 4.230 30 40 EIEB CC(C)(C)c1nc(CC(=O)Nc2sc3c(c2C#N)CCC3)cs1 69485899 YUHGFSWHTWWTHL-UHFFFAOYSA-N 345.493 4.044 30 40 EIEB C[C@H](N/C(=N\C1CC1)NCc1cc2ccccc2o1)c1ccccc1 72271841 QHNYTPAWPYTKEF-HNNXBMFYSA-N 333.435 4.392 30 40 EIEB COc1ccc(Cl)cc1C1=NOC(=O)/C1=C\C=C\c1ccccc1 101662378 RERIVRBYWPUBCU-OTLSHVCWSA-N 339.778 4.249 30 40 EIEB C=C(C)C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 103547892 WOISXUMMZSMYSB-UHFFFAOYSA-N 346.189 4.354 30 40 EIEB N#Cc1c(-c2ccc(F)cc2)[nH]c(C(F)(F)F)c1Br 255190206 VQAQTFRGPQETIG-UHFFFAOYSA-N 333.082 4.474 30 40 EIEB CC1=NOC(=O)/C1=C/c1cc(Cl)ccc1OCc1ccccc1F 408947246 ZXEAVXOTRITUOR-OQLLNIDSSA-N 345.757 4.374 30 40 EIEB COc1ccc2ccccc2c1/C=C1\C(=O)ON=C1c1ccccc1 409082844 JRWDELYKYSVNFC-AQTBWJFISA-N 329.355 4.193 30 40 EIEB CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@H]2c1ccccc1C(F)(F)F 1424263 QPBOUTDSIJYZAY-NSHDSACASA-N 338.325 4.379 30 40 EIEB CC(=O)Nc1ccc(/C=N/N=C2c3ccccc3-c3ccccc32)cc1 1710153 URYXCFONWNNSDU-OEAKJJBVSA-N 339.398 4.497 30 40 EIEB Cc1cc(/N=C/C=C2\N(C)c3ccccc3C2(C)C)n(CCC#N)n1 3195232 VYMXUSXHSAITGG-BNSMURIKSA-N 333.439 4.119 30 40 EIEB CCCCOc1ccc(/C=N/NC(=S)Nc2ccc(C)cc2)cc1 3266205 GZUVGNRADCMTLD-XSFVSMFZSA-N 341.480 4.494 30 40 EIEB O=C1/C(=N/c2cc(Cl)cc(Cl)c2)c2cccc3c2N1CCC3 12406256 FIFYPHPMLGYWIZ-HMMYKYKNSA-N 331.202 4.407 30 40 EIEB COc1cc([N+](=O)[O-])ccc1N/C(C)=C/C(=O)c1ccc(Cl)cc1 32100562 ATHFCQYGAJVNPO-PKNBQFBNSA-N 346.770 4.455 30 40 EIEB CC(=O)Nc1cccc(Nc2nc(-c3ccc(C#N)cc3)cs2)c1 32808913 RFIIMPPENKZJEU-UHFFFAOYSA-N 334.404 4.384 30 40 EIEB C[C@@H](Oc1cccc(C(C)(C)C)c1)C(=O)Nc1sccc1C#N 57993016 ORRFZYUFIQBGMT-GFCCVEGCSA-N 328.437 4.323 30 40 EIEB Cc1nc(N/N=C/[C@@H]2CCOC2)c2cc(-c3ccccc3)sc2n1 95347461 PZUBFYANPQPPJG-UZPSYVQNSA-N 338.436 4.101 30 40 EIEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccncc1 83743 PNNUONRYUZRKTD-UHFFFAOYSA-N 327.391 4.369 30 40 EIEB O=C1C[C@@](O)(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 1000297 JMQDECCLRBOGQZ-HSZRJFAPSA-N 326.395 4.458 30 40 EIEB aggregator CC[N+](C)(CC)CCC#C[C@](O)(c1ccccc1)C1CCCCC1 1755396 CYDLXWSCGJFZRI-QFIPXVFZSA-N 328.520 4.334 30 40 EIEB C[C@H](Sc1nc2ccccc2s1)C(=O)Nc1ccc(C#N)cc1 5629274 RQLKQVSMJFBARA-NSHDSACASA-N 339.445 4.287 30 40 EIEB COc1ccc(C(=O)/C=C2/N(C)c3ccccc3C2(C)C)c(OC)c1 18180189 LLIJJIXEEYIOHE-DEDYPNTBSA-N 337.419 4.198 30 40 EIEB OC(=Nc1ccsc1)[C@@H](Cc1cnc[nH]1)/N=C(/O)C1CCCCC1 330031867 FFSRFDXVQFTBQS-OAHLLOKOSA-N 346.456 4.207 30 40 EIEB Cc1cc(/C=N\c2ccccc2O)c(C)n1-c1ccccc1C(=O)O 409214502 XVXCYHMYRIIRQF-MTJSOVHGSA-N 334.375 4.249 30 40 EIEB C[C@@H]1C(=O)C=C[C@@H]2[C@H]1CC[C@@]1(C)[C@@H](OC(=O)c3ccccc3)CC[C@H]21 5276289 BGCIOIYBKMOBLE-HWDWZLQRSA-N 338.447 4.430 30 40 EIEB CCNC(=S)N/N=C/c1ccc(Sc2ccc(Cl)cc2)cc1 6655080 MBAVYGQSFTYCJV-YBFXNURJSA-N 349.912 4.309 30 40 EIEB COc1cc(/C=C/C(=O)c2nc3ccccc3s2)cc(OC)c1 7335926 LYNHMJJQZIESBX-BQYQJAHWSA-N 325.389 4.210 30 40 EIEB O=C1N/C(=N\c2cccc(Cl)c2)S/C1=C\C=C\c1ccco1 13810714 OEYCJZPQLSTHJG-NTOUICHMSA-N 330.796 4.381 30 40 EIEB C=CCc1cc(C(=O)Nc2ccc(Br)cc2)ccc1OC 14400777 YGATVMBHDXYTSC-UHFFFAOYSA-N 346.224 4.439 30 40 EIEB C[C@@H](Nc1snc(Cl)c1C#N)c1ccc(NC(=O)C2CC2)cc1 51823605 MJDWPOKQVUNVEO-SECBINFHSA-N 346.843 4.190 30 40 EIEB N#C[C@@H](NC(=O)c1ccccc1Br)c1cccc(Cl)c1 75138024 MWZBLTVOYVLQSC-CQSZACIVSA-N 349.615 4.097 30 40 EIEB C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccs1 225126256 QBIGMGVDMZTIOR-UHFFFAOYSA-N 347.383 4.148 30 40 EIEB CO/C=C1\C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]32)CC1=O 253563256 FFQATBWNYDFCPD-GUHBJHEASA-N 332.484 4.099 30 40 EIEB C=CCOc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Cl 409092933 XYHUOMNRUNVBRI-PTNGSMBKSA-N 339.778 4.249 30 40 EIEB CCOC(=O)Cn1cc(/C=N/c2oc(C)c(C)c2C#N)c2ccccc21 561455 MVVXJMDZPOTSJB-LSHDLFTRSA-N 349.390 4.037 30 40 EIEB C=CCN[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 3376685 AZGKLVAMKGHVMK-INIZCTEOSA-N 335.234 4.449 30 40 EIEB CCN(C(=O)[C@H](C)Oc1ccc(C#N)cc1Cl)c1ccccc1 7856914 RDJAKBNWFXOVJK-ZDUSSCGKSA-N 328.799 4.032 30 40 EIEB CCOc1cccc(/C=N/Nc2nc3ccccc3nc2Cl)c1 32647117 ZCRAXBFABVFZNO-YBFXNURJSA-N 326.787 4.128 30 40 EIEB CO[C@@H](C(=O)Nc1ccccc1SC[C@@H](C)C#N)c1ccccc1 69581102 KCIHZVZIDNFLIR-KBXCAEBGSA-N 340.448 4.265 30 40 EIEB N#C[C@H](C(=O)Cc1c[nH]c2cc(Cl)ccc12)c1nc2ccccc2o1 70034245 AKWMTYCGRMORFG-CQSZACIVSA-N 349.777 4.381 30 40 EIEB C=CCSc1ccccc1C(=O)Nc1cccc(C(=O)OCC)c1 219813000 QBEVTXPIJKSMSI-UHFFFAOYSA-N 341.432 4.394 30 40 EIEB COc1ccc(CNc2oc(COc3ccc(C)cc3)nc2C#N)cc1 108208 VHQVCCUHUKSTPD-UHFFFAOYSA-N 349.390 4.054 30 40 EIEB C=CCN1C(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)SC1=S 1168123 UMADUVFNQHCZET-POHAHGRESA-N 346.260 4.086 30 40 EIEB C=C(C)COc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1OC 9822794 ROFVYRQJSFUANH-OAHLLOKOSA-N 341.407 4.056 30 40 EIEB Cc1c(-c2ccccc2)ccnc1/C=N\NC(=S)Nc1ccccc1 17061356 CRZNTIMQTBZDBR-HMAPJEAMSA-N 346.459 4.378 30 40 EIEB O=[N+]([O-])c1ccc(O)cc1/C=N/CCSc1ccc(Cl)cc1 17126024 OPDLONPGGPBTJP-LICLKQGHSA-N 336.800 4.165 30 40 EIEB C=CCOc1ccc(C(=O)NCc2ccc(N(CC)CC)cc2)cc1 223311477 DZHWWVATXUJQKP-UHFFFAOYSA-N 338.451 4.028 30 40 EIEB CCCC[C@@](C)(OCC)C(=O)Nc1ccc(OCCC)cc1C#N 225825564 HUIXKUFAQRREFQ-LJQANCHMSA-N 332.444 4.271 30 40 EIEB CC1(C)CC(=O)C(C(=O)Cc2ccccc2)=C(Nc2ccc(N)cc2)C1 1440366 DEABUYLZMKBBRZ-UHFFFAOYSA-N 348.446 4.136 30 40 EIEB C=CCC[C@H]([C@@H](OC)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 2074664 HXNAVZIYCCBMGV-UXHICEINSA-N 344.476 4.491 30 40 EIEB Oc1ccc2ccccc2c1/C=N/Nc1ccc(C(F)(F)F)cn1 4703511 ZFLBEGYTGOVTEM-LSHDLFTRSA-N 331.297 4.405 30 40 EIEB COc1ccc(/N=C/c2ccc(OCCC(C)C)c(OC)c2)cn1 5657714 QUVBZQGWZACKTD-UDWIEESQSA-N 328.412 4.274 30 40 EIEB CC(C)(C)c1ccc(O)c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1 13111795 LGYVNPCOVSZACQ-DJKKODMXSA-N 342.351 4.077 30 40 EIEB N#Cc1c(CSc2nccn2-c2ccccc2)cn2ccccc12 58366943 URPXQFKBUKSITK-UHFFFAOYSA-N 330.416 4.289 30 40 EIEB N#C[C@H](C(=O)CCc1cccc(OC2CCCC2)c1)c1ccccn1 70032707 XGHJYSUYIKMSGI-IBGZPJMESA-N 334.419 4.212 30 40 EIEB CC(=O)c1ccc(/N=C2\SCCCN2C(=O)C2CCCC2)cc1 101620591 KSDZNUOJGWZMJH-HNENSFHCSA-N 330.453 4.032 30 40 EIEB C=CCNC(=O)c1ccccc1-c1ncc(-c2ccc(OCC)cc2)o1 224915630 CHNZITCQEVTRMN-UHFFFAOYSA-N 348.402 4.323 30 40 EIEB Cc1cc(C#N)nc(N2CCc3cc(Cl)c(Cl)cc3[C@H]2C)n1 521220083 AXUJTDLUXDVLBS-SNVBAGLBSA-N 333.222 4.087 30 40 EIEB CCOc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 2790743 DLUOGKHBRWYSSB-LBPRGKRZSA-N 340.448 4.396 30 40 EIEB COC(=O)c1ccccc1-c1ccc(/C=C/C(=O)c2ccc(O)cc2)o1 16405687 KOYPLTLHWVQCHL-ZRDIBKRKSA-N 348.354 4.335 30 40 EIEB COc1ccccc1/C=C/c1nc(C#N)c(N2C[C@@H](C)C[C@@H](C)C2)o1 16768404 GKEPKXMMECDKKN-WNJITKBNSA-N 337.423 4.208 30 40 EIEB COc1cc2c(cc1OC)[C@@H](c1cccs1)C1=C(CCCC1=O)N2 18197246 MFUSKTZICVNKBV-SFHVURJKSA-N 341.432 4.330 30 40 EIEB Cc1ccc(SCCC(=O)OCc2cc(C#N)ccc2F)cc1 29868148 IIJUIGKOIGHVMA-UHFFFAOYSA-N 329.396 4.231 30 40 EIEB Cc1csc([C@@H](C#N)C(=O)C[C@@H](c2ccccc2)C(F)(F)F)n1 71799764 HIFKJAAKZDZYDR-STQMWFEESA-N 338.354 4.364 30 40 EIEB Fc1ccc(CCN2CCC(=NOCc3ccccc3)CC2)cc1 84541164 MLYSVQHVHPYYTD-UHFFFAOYSA-N 326.415 4.037 30 40 EIEB CCCCCCCCOC(=O)CSc1nc2c(cc1C#N)CCC2 97949744 HEZRKIJICUIEEJ-UHFFFAOYSA-N 346.496 4.438 30 40 EIEB CCOc1ccc(N(CCC#N)C(=O)c2cncc3ccccc23)cc1 108809154 XMIXBXGOBVFNGE-UHFFFAOYSA-N 345.402 4.194 30 40 EIEB CCOc1cc(Cl)c(/C=N/OCc2ccccc2C#N)cc1OC 408597143 XEWUIIKMCONBQL-SRZZPIQSSA-N 344.798 4.170 30 40 EIEB Cc1cc(N2CCCC2)ccc1/C=N/c1ccc(N2CCOCC2)cc1 408961987 WPGRLZJSJCCIRL-HAVVHWLPSA-N 349.478 4.182 30 40 EIEB CCOc1cc2c(cc1/C=N/c1ccccc1Br)OCO2 409086848 HJHXANKJSUHTNH-GIJQJNRQSA-N 348.196 4.327 30 40 EIEB NC(=O)Cn1cc(/C=N/c2cccc3ccccc23)c2ccccc21 409384356 AIVSKJACFRUVBY-FSJBWODESA-N 327.387 4.030 30 40 EIEB CCCn1c(-c2ccc(COCCOC)cc2)nc2cc(C#N)ccc21 577246291 YUPYBYBLLJKZPK-UHFFFAOYSA-N 349.434 4.148 30 40 EIEB S=C(N/N=C/c1ccsc1)Nc1ccc(Cl)cc1Cl 3239818 JRSMUPSBSZLTGK-GIDUJCDVSA-N 330.265 4.375 30 40 EIEB COc1cc(OC)cc(-c2cc(C)c(C#N)c3nc4ccccc4n23)c1 3278119 XJHQOSVOIOBSJJ-UHFFFAOYSA-N 343.386 4.352 30 40 EIEB Cc1cc2nc(NC(=N)/N=C(\O)Cc3ccccc3)nc(C)c2cc1C 4187605 ISLLIIIRVVETPQ-UHFFFAOYSA-N 347.422 4.101 30 40 EIEB CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccs1)C2=O 9420049 QNABDCIACGCRHX-WJDWOHSUSA-N 343.404 4.205 30 40 EIEB N#Cc1c(O)nc(Nc2nc3ccccc3s2)nc1-c1ccccc1 13576948 JDTPRUMMOBSXGB-UHFFFAOYSA-N 345.387 4.074 30 40 EIEB O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CCc2[nH]c3ccc(F)cc3c21 26433423 VHWWBBVDNXQZNJ-XYOKQWHBSA-N 336.322 4.428 30 40 EIEB CCCCC[C@@H](O)/C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O 100885346 BGKHCLZFGPIKKU-ZKJXKXPLSA-N 336.472 4.280 30 40 EIEB C=CCSc1ccccc1C(=O)NCc1ccc(OCC)cc1 219813470 NOYQEBJCUKVWIS-UHFFFAOYSA-N 327.449 4.293 30 40 EIEB N#Cc1cc(N)c(Oc2ccc(F)cc2)n1Cc1ccccc1F 225882973 FWMAKFBNYGARSF-UHFFFAOYSA-N 325.318 4.061 30 40 EIEB N#Cc1ccncc1NCc1nc2c(s1)C[C@H](c1ccccc1)CC2 545929086 IRJJLOPMNPQRER-OAHLLOKOSA-N 346.459 4.294 30 40 EIEB Cc1ccc(/N=C/c2ccc(O)c(I)c2)cc1 563774 CJZJDJVJYVRFJX-CXUHLZMHSA-N 337.160 4.056 30 40 EIEB O=C(O)c1cc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])ccc1Cl 3238635 BDEJUAPCICSZHR-OBQYLLBLSA-N 345.742 4.058 30 40 EIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNC4CCCCC4)[C@H]3C[C@@H]12 4028793 BLORDSDBDWOJGA-GQUPQBGVSA-N 331.500 4.223 30 40 EIEB biogenic CCc1ccc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc1 5551596 NRCNJYYPLVZQHA-WJDWOHSUSA-N 326.396 4.280 30 40 EIEB O=C(/C(=C/c1ccccc1)N1CCOCC1)c1cccc2ccccc12 5699272 SVTKIEZAKSLNQO-XLNRJJMWSA-N 343.426 4.396 30 40 EIEB C=CCn1c(SCc2ccccc2C#N)nnc1-c1ccoc1C 8073551 LQIFKQKAYWNXPW-UHFFFAOYSA-N 336.420 4.197 30 40 EIEB Cc1sc2nc(SCc3ccc(C#N)cc3)nc(N)c2c1C 12539048 UQTQIBARAYNMDN-UHFFFAOYSA-N 326.450 4.054 30 40 EIEB CO/N=C/c1c(SCc2ccc(Cl)cc2)nc2sccn12 12950138 SNKDJLNWKWHGCV-LZYBPNLTSA-N 337.857 4.322 30 40 EIEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N=C3)cc1OC 17072366 BOKKVOAIMOPCCJ-AWEZNQCLSA-N 348.402 4.232 30 40 EIEB O=C1CCCC2=C1[C@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2C1=O 18096406 KFLIOKJTSVBDDC-SFHVURJKSA-N 345.373 4.127 30 40 EIEB CCCn1c(C)c(/C=N/NCc2ccccc2OC)c2ccccc21 20763600 BGDSETDZBQTUME-HZHRSRAPSA-N 335.451 4.492 30 40 EIEB Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3CCCCC[C@@H]2CC3)cc1 43761772 DLHPGKVAKLIUED-LHANULRTSA-N 334.485 4.010 30 40 EIEB CC(C)=NNc1nc2cc(NC(=O)c3cccs3)ccc2s1 72229672 STBVSBIGNJPVLV-UHFFFAOYSA-N 330.438 4.418 30 40 EIEB CC(C)n1c([C@@H]2CCCN2c2ccc(C#N)cn2)nc2ccccc21 75107042 QNCKCBCYROSHCP-SFHVURJKSA-N 331.423 4.225 30 40 EIEB C#CCn1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c2ccccc21 104682695 HKJLKLKRYSKRLL-XSFVSMFZSA-N 339.398 4.081 30 40 EIEB C#CCOC(=O)c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 216814375 NALWCUVPNZUTSX-UHFFFAOYSA-N 335.186 4.362 30 40 EIEB Cc1cc(C)cc(N/N=C2\C(=O)Nc3ccc(C(F)(F)F)cc32)c1 223746858 XBVPFLGZHUOOSR-UHFFFAOYSA-N 333.313 4.091 30 40 EIEB CCCOC1(C(=O)Nc2ccc(OCC)c(C#N)c2)CCCCC1 225851668 WYKJRQKTGMSADY-UHFFFAOYSA-N 330.428 4.025 30 40 EIEB CC(=O)N(C)c1ccc(/N=C/c2ccc(Br)cc2)cc1 96232 RZKNQWSRDKERTF-WOJGMQOQSA-N 331.213 4.182 30 40 EIEB Cc1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)o1 547979 QTOBOZCEKCIXTN-FRKPEAEDSA-N 328.224 4.215 30 40 EIEB N#CCc1nc(CSc2nc3cc([N+](=O)[O-])ccc3s2)cs1 1794234 GOIHBQHCZQCJTQ-UHFFFAOYSA-N 348.434 4.019 30 40 EIEB C=C(C)CSc1nc2ccccc2c(=O)n1-c1ccccc1F 2619524 HGTUSTMMRHOSMH-UHFFFAOYSA-N 326.396 4.193 30 40 EIEB Cc1ccn2c(/N=C/c3ccccc3O)c(-c3ccccc3O)nc2c1 35616515 BVWBNKZUSMCXDL-LPYMAVHISA-N 343.386 4.472 30 40 EIEB CC(C)c1cc(C(=O)N(CCC#N)C23CC4CC(CC(C4)C2)C3)no1 97101938 WZOWCKLBTUAITQ-UHFFFAOYSA-N 341.455 4.123 30 40 EIEB CC[C@H](C)c1ccc(S(=O)(=O)N/N=C(\C)[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 111640851 XDNZAFQXRHXLSR-XATLQYKDSA-N 348.512 4.291 30 40 EIEB CCCO[C@](C)(C(=O)Nc1ccc(OCC(C)C)cc1C#N)C1CC1 225858752 WIPJWMNVSUGMCC-FQEVSTJZSA-N 344.455 4.127 30 40 EIEB CC(C)Oc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1 409038994 QFDJFXJJMPZSHG-YXSASFKJSA-N 346.246 4.188 30 40 EIEB C/C(=N/Nc1nc(-c2ccc(C)cc2)cs1)c1cc(O)ccc1O 409052586 KYODZDWWNDUYPS-NDENLUEZSA-N 339.420 4.366 30 40 EIEB COc1ccc(Cl)cc1C(=O)C(F)(F)C(F)(F)C(F)(F)F 575357893 BCBLBSYZEKSFKT-UHFFFAOYSA-N 338.606 4.364 30 40 EIEB Cc1cc(C(F)(F)F)cc(C)c1NC(=O)N1CC[C@@](C)(C#N)C1 603168500 XLFCJSVPCJCINU-HNNXBMFYSA-N 325.334 4.090 30 40 EIEB COc1ccc2cc(C(=O)/C=C/c3ccc(C(=O)O)cc3)ccc2c1 5128971 JJYAPOYQEBPKEO-NYYWCZLTSA-N 332.355 4.443 30 40 EIEB Cc1c(C(=O)Nc2ccc(F)cc2)cn2c(nc3ccccc32)c1C#N 12372537 YDSNRPONMXAIRV-UHFFFAOYSA-N 344.349 4.059 30 40 EIEB COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)cc1C 13546483 OQEGAFYRNDLTTM-GZTJUZNOSA-N 338.432 4.204 30 40 EIEB Cc1ccc(O)c(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)c1 15015795 HTPWNPMTNBZJPV-DHDCSXOGSA-N 344.823 4.246 30 40 EIEB N#C/C(=N/N=C(/C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 17138950 WKFGRAPGKZQKFO-BMJUYKDLSA-N 327.174 4.234 30 40 EIEB CC(C)(C)c1nc(C#N)c(NC[C@H](c2ccco2)N2CCCCC2)o1 27992938 AFFGEMUZKLGNPV-OAHLLOKOSA-N 342.443 4.076 30 40 EIEB N#Cc1ccc(Oc2cccc(NCc3cn4ccccc4n3)c2)nc1 96460588 VTNWQNTZSVWTOD-UHFFFAOYSA-N 341.374 4.005 30 40 EIEB COc1ccccc1/N=C/c1nc(-c2ccccc2)oc1OC(C)=O 100290632 BYASTERBUAMEAY-UDWIEESQSA-N 336.347 4.026 30 40 EIEB CO/C=C1\C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]32)CC1=O 253563257 FFQATBWNYDFCPD-QDSZQIDBSA-N 332.484 4.099 30 40 EIEB Brc1ccccc1/N=C\c1ccc(N2CCOCC2)cc1 409093877 BGXUBLMMJSVCNP-UYRXBGFRSA-N 345.240 4.036 30 40 EIEB COc1ccc(/C=N/c2sc3c(c2C#N)CCCC3)c(OC)c1 296252 LMJRNPHIWOJZGV-RGVLZGJSSA-N 326.421 4.266 30 40 EIEB N#Cc1cccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)c1 6328128 PTQBHEASUAORNC-UHFFFAOYSA-N 334.400 4.026 30 40 EIEB N#CCSc1ccccc1C(=O)OCCOc1ccc(Cl)cc1 14141866 LQFDNJJCVMOLKM-UHFFFAOYSA-N 347.823 4.191 30 40 EIEB C[C@H](N[C@H](C)c1ccc2ccccc2c1)C(=O)Nc1sccc1C#N 57347538 GIJKVSKWOBCCHS-KGLIPLIRSA-N 349.459 4.451 30 40 EIEB N#C[C@H](C(=O)Cc1ccccc1)c1ncc(C(F)(F)F)cc1Cl 58174290 WCYOXZFPKQMNFT-GFCCVEGCSA-N 338.716 4.173 30 40 EIEB COC(=O)c1ccc(Cl)c(/N=C/c2ccc(N3CCCC3)o2)c1 59138690 QYVOSBCYMAGNEE-YBFXNURJSA-N 332.787 4.070 30 40 EIEB CC(C)c1ccc2c(c1)/C(=N\NCc1cc(F)ccc1F)C(O)=N2 70037297 NYEIZBYFTBSPOE-UHFFFAOYSA-N 329.350 4.184 30 40 EIEB FC1(F)C(F)(F)C(F)(F)[C@](F)(Cl)[C@@](F)(Cl)C1(F)F 82204980 IESCLXSTSQIECY-LWMBPPNESA-N 332.952 4.350 30 40 EIEB Cc1ccc(-c2nn(C[C@@H](C#N)CCC#N)cc2Br)cc1 95438890 HLQQLLIEFAHXHF-CYBMUJFWSA-N 343.228 4.065 30 40 EIEB COc1cc(C(=O)[C@H](C#N)c2nc3cc(F)ccc3s2)ccc1F 97016252 SQURGDXANNIRLY-NSHDSACASA-N 344.342 4.073 30 40 EIEB Cc1ccccc1C1=NOC(=O)/C1=C\c1ccc(Br)cc1 101662673 AUSGVEGDYFYYQL-GDNBJRDFSA-N 342.192 4.102 30 40 EIEB CCCOC1(C(=O)Nc2ccc(OCC)c(C#N)c2)CCCCCC1 225852701 AZEXHRVPGVHQPT-UHFFFAOYSA-N 344.455 4.415 30 40 EIEB C=CCOc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 408563336 LMQJRNZNFFKPEO-UHFFFAOYSA-N 332.743 4.065 30 40 EIEB Oc1cccc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1 1083811025 NQNCJKYJBXLZLY-UHFFFAOYSA-N 338.194 4.332 30 40 EIEB Cc1cc(=O)oc2c3c(ccc12)O/C(=C\c1ccc(Cl)cc1)C3=O 34737 OQKGPPKDCIFOLR-DHDCSXOGSA-N 338.746 4.371 30 40 EIEB C=CCc1cc2c(cc1COC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C)OCO2 1711325 KCUFDBZLVGHNJY-VQIMIIECSA-N 342.435 4.425 30 40 EIEB C=C(C)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1 8529002 ABIYMVHHTASCPB-UHFFFAOYSA-N 326.400 4.137 30 40 EIEB COc1ccc(C(=O)/C=C/c2ccc(OC)c(Br)c2)cc1 13135206 KNXMWXDQYUJBJW-YCRREMRBSA-N 347.208 4.362 30 40 EIEB O=C(/C=C/Nc1ccc(Cl)cn1)c1ccc(Br)cc1 18325311 XELARUUIJDVDCC-BQYQJAHWSA-N 337.604 4.306 30 40 EIEB N#Cc1ccc(-c2ccncc2)nc1SCc1ccc(Cl)nc1 44892680 ZJZNBAJSZAMNSV-UHFFFAOYSA-N 338.823 4.356 30 40 EIEB Cc1cc([N+](=O)[O-])cc(/N=C/c2ccc(Br)cc2)c1O 85345207 DIKHRLTZCMKEGX-LZYBPNLTSA-N 335.157 4.122 30 40 EIEB CC[C@@H](C)Nc1nc2c(C)cccn2c(=O)c1/C=N/c1ccc(C)cc1 101164367 IYRFRFVTLPZJKY-QLPFJNHISA-N 348.450 4.272 30 40 EIEB CC[C@H](C)c1ccc(S(=O)(=O)N/N=C(/C)[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 102901381 XDNZAFQXRHXLSR-OJXATFMGSA-N 348.512 4.291 30 40 EIEB Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccccc2O)S1 408858177 QIDACPPQTXAIDY-DHDCSXOGSA-N 344.823 4.246 30 40 EIEB Cc1c(-c2ccc(Cl)cc2)oc(=O)c(C#N)c1N1CCCCC1 585145615 DANXEONOJISXGM-UHFFFAOYSA-N 328.799 4.131 30 40 EIEB O=C(O)c1ccccc1/C=N/N=C1c2ccccc2-c2ccccc21 1710151 AMULTEKXIYUBCP-LPYMAVHISA-N 326.355 4.237 30 40 EIEB in-vitro COc1cc2c(cc1C)/C(=N\OC(=O)c1ccccc1F)CCC2 4017980 SFUGZGFVPJVWAE-FXBPSFAMSA-N 327.355 4.040 30 40 EIEB CSc1nsc(S/C=C2\C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)n1 5305138 WDQICADOAFQWTI-BONMIVMSSA-N 326.512 4.261 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2ccco2)C[C@@H]1c1cccc(Cl)c1 6758304 HUCDVQSVPBEBKM-CRAIPNDOSA-N 344.794 4.252 30 40 EIEB CCOc1cc(C#N)ccc1OC(=O)c1ccc(C(F)(F)F)cc1 7687361 YJJCTPOBMZXPLN-UHFFFAOYSA-N 335.281 4.195 30 40 EIEB COc1ccc2c(c1)O[C@@H](C)C/C2=N/OC(=O)c1ccccc1Cl 8267895 JKILPDXXOQGBOI-PORMKJMCSA-N 345.782 4.081 30 40 EIEB Cc1sc(NC(=O)COc2cccc3ccccc23)c(C#N)c1C 14258577 OFRBKWDZXVZSLG-UHFFFAOYSA-N 336.416 4.407 30 40 EIEB C=CCn1c(-c2ccc(OC)cc2)cs/c1=N\c1ccc(O)cc1 16711345 NLYBCYUSGUJYKS-VXPUYCOJSA-N 338.432 4.349 30 40 EIEB CN(C)c1ccc(C(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)cc1 20620961 AXIAMCZWLGOPEU-FPYGCLRLSA-N 329.783 4.031 30 40 EIEB N#CC1(NC(=O)CNc2ccc(Cl)cc2Cl)CCCCCC1 32906649 KTGKFKOONCGJCD-UHFFFAOYSA-N 340.254 4.138 30 40 EIEB CCCCCCCCCCCCN(CCC(=O)O)CCC(=O)O 60089757 XYYUAOIALFMRGY-UHFFFAOYSA-N 329.481 4.159 30 40 EIEB Cc1ccccc1-c1nnc(CNc2cc(C#N)ccc2OC(C)C)o1 95414839 BVVZGIOAZOVKPN-UHFFFAOYSA-N 348.406 4.316 30 40 EIEB CC1(C)C(=O)/C(=N/O)C[C@@]2(C)C1=CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 118931145 SLDMQDMCLKRHMQ-ACTZQZCJSA-N 343.467 4.164 30 40 EIEB C#CCOc1ccc(Br)cc1/C=C/C(=O)c1ccccc1 408622913 QGHWXYICVYWRHE-CSKARUKUSA-N 341.204 4.357 30 40 EIEB O=C(COc1ccc(/C=N\c2ccccc2)cc1)Nc1ccccc1 408812374 MUXCLECUVODUTH-JCMHNJIXSA-N 330.387 4.455 30 40 EIEB COc1ccc(-c2nc(C#N)c(N[C@H](C)c3ccccc3)o2)cc1OC 544925 JDTDMOCFMJYSRB-CYBMUJFWSA-N 349.390 4.404 30 40 EIEB N#Cc1ccc(OCC(=O)Nc2ccccc2Oc2ccccc2)cc1 2633513 CAWSNMCAHGUAJX-UHFFFAOYSA-N 344.370 4.368 30 40 EIEB N#C[C@@]1(c2nc3ccccc3s2)Cc2ccccc2N2CCC[C@@H]21 5660265 ZAVKEDXRHDPPNB-QUCCMNQESA-N 331.444 4.283 30 40 EIEB Cc1ccc(NC(=O)O/N=C/c2ccc(N(C)C)cc2)cc1Cl 6585923 YBXCCAVDYAYNAY-YBFXNURJSA-N 331.803 4.297 30 40 EIEB C=C(C)Cn1c([C@@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 7425131 VXCZERYSAKCYDV-QGZVFWFLSA-N 345.446 4.441 30 40 EIEB CCOc1cc(/C=N/Nc2ccnc3cc(Cl)ccc23)ccc1O 12586929 YGDKZBNGRNFLBY-SRZZPIQSSA-N 341.798 4.439 30 40 EIEB COc1cccc(/C=C/c2nc(C#N)c(N3C[C@@H](C)C[C@@H](C)C3)o2)c1 16768412 YJGHWANUASRDEH-LAELXIFRSA-N 337.423 4.208 30 40 EIEB N#CC1(N2C(Cl)(Cl)C2(c2ccccc2)c2ccccc2)CC1 34550147 NUUISLMYKGUPGN-UHFFFAOYSA-N 329.230 4.433 30 40 EIEB N#C[C@@H](c1ccccc1)[C@@H]1CCCCN1C(=O)c1ccnc(Cl)c1 72297925 SHXKECXFMFVRIM-IRXDYDNUSA-N 339.826 4.037 30 40 EIEB N#C[C@@H](C(=O)Nc1ccccc1Oc1ccccc1)C(=O)c1ccoc1 103504347 AKLWRYCMYVNPBL-MRXNPFEDSA-N 346.342 4.033 30 40 EIEB C=C(C)COc1cccc(C(=O)N[C@@H](C)c2ccc(OC)cc2)c1 219789426 VNZWBWMBFKHILO-HNNXBMFYSA-N 325.408 4.141 30 40 EIEB CCc1cccc2c1NC(=O)/C2=N\Nc1cc(Cl)cc(Cl)c1 223732152 OJJTWPFFQVISCX-UHFFFAOYSA-N 334.206 4.324 30 40 EIEB N#Cc1c(N=C2C(=O)Nc3ccc(Cl)cc32)sc2c1CCCC2 409111403 AJTFZRMBTUTYSL-UHFFFAOYSA-N 341.823 4.225 30 40 EIEB Cc1sc(NC(=O)c2ccccc2Br)c(C#N)c1C 225498 JVSZJPGPOKKWSN-UHFFFAOYSA-N 335.226 4.251 30 40 EIEB COc1ccc(-c2csc(N/N=C/c3ccccc3OC)n2)cc1 4980087 SFOHTNMZXONMCG-YBFXNURJSA-N 339.420 4.273 30 40 EIEB C[C@H](Sc1nc2ccccc2s1)C(=O)Nc1cccc(C#N)c1 5629208 RJULKAHAZXBKKO-NSHDSACASA-N 339.445 4.287 30 40 EIEB C#CCOc1ccccc1/C=C(\CC(=O)O)c1nc2ccccc2s1 6787898 AJCRAGRAQPWLBD-NTCAYCPXSA-N 349.411 4.324 30 40 EIEB N#Cc1c(C(F)(F)F)nc2ccc(Oc3ccccc3)cc2c1N 19594000 FJHZTUYVZNYIEH-UHFFFAOYSA-N 329.281 4.500 30 40 EIEB CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1cccc(C)c1)C2=O 20533373 LQICTFYVTYLQAR-UNOMPAQXSA-N 337.419 4.159 30 40 EIEB CC(C)(C)c1cc(NC(=O)c2cc(C#N)cs2)n(C(C)(C)C)n1 84085681 QWVLICAEEBPDPL-UHFFFAOYSA-N 330.457 4.121 30 40 EIEB CCOc1cc(/C=C2/Oc3cc(O)ccc3C2=O)ccc1OC(F)F 96930466 IPYMJXGLUMRMGC-LZYBPNLTSA-N 348.301 4.009 30 40 EIEB O=C(/C=C/c1cccs1)/N=C1/N=C2C=CC=CN2Cc2ccccc21 103444386 AAAIITNPGWUECG-PIOQECTISA-N 345.427 4.032 30 40 EIEB O/C(=N/C1(c2nccs2)CCCC1)c1cccc([C@@H]2CCOC2)c1 328908610 MEWASHGKGNGKCL-MRXNPFEDSA-N 342.464 4.421 30 40 EIEB C[C@H]1CCc2sc(NC(=O)c3c(F)cccc3F)c(C#N)c2C1 1518407 PAMMMKKGLCUKDZ-VIFPVBQESA-N 332.375 4.275 30 40 EIEB CCCCCCCCOc1ccc(/C=C2\C(=O)NC(=O)N=C2O)cc1 2309500 QLSRNXUWEAQSSR-UHFFFAOYSA-N 344.411 4.016 30 40 EIEB COc1cccc(C(=O)O/N=C(\C)[C@H]2C[C@@H]2c2ccc(F)cc2)c1 5382243 FWHQLNQEJVBFLP-YMLLVQOGSA-N 327.355 4.171 30 40 EIEB Cc1cc(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc2ccccc12 9470604 OOHYIRVNNIZAHS-AUUYWEPGSA-N 341.480 4.078 30 40 EIEB CCCCn1c(/C=N/Nc2nc3ccccc3[nH]2)nc2ccccc21 18227707 VRDUYENILPANKB-DEDYPNTBSA-N 332.411 4.159 30 40 EIEB CCCCc1nc(NCc2ccco2)c(C#N)c2c1COC(C)(C)C2 20113582 WCNBGTOIVPBMBR-UHFFFAOYSA-N 339.439 4.352 30 40 EIEB biogenic C=CCOc1ccc(C(=O)NCCCc2ccc(Cl)cc2)cc1 219638973 QLONUUXEZOIMPA-UHFFFAOYSA-N 329.827 4.267 30 40 EIEB C=CCOc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1OCC 408910916 LXPXINMTWLDGGV-UYRXBGFRSA-N 341.367 4.004 30 40 EIEB N#Cc1cc2c(nc1SCC(=O)c1ccc(F)cc1)CCCCC2 279067 BQUPSZLERLMJEP-UHFFFAOYSA-N 340.423 4.336 30 40 EIEB Cn1c(N/N=C/c2cc3ccccc3nc2Cl)nc2ccccc21 5072500 FBZQHQLFMWLDGK-RGVLZGJSSA-N 335.798 4.221 30 40 EIEB COc1ccc(C(=O)/C=C/c2ccccc2OC(F)F)c(OC)c1 5128037 BLWJHNZNDVREJL-JXMROGBWSA-N 334.318 4.201 30 40 EIEB CCOC(=O)c1ccc(Nc2c(C#N)cnc3ccc(C)cc23)cc1 17306595 BLHZTGAHDBKJNM-UHFFFAOYSA-N 331.375 4.335 30 40 EIEB Cc1cccc(/N=C2\NC(=O)/C(=C/c3c[nH]c4ccccc34)S2)c1 18140450 HLGFTOPICONZOJ-YVLHZVERSA-N 333.416 4.368 30 40 EIEB Cc1nc2n(n1)[C@@H](c1cccc3ccccc13)C1=C(C[C@H](C)CC1=O)N2 19959732 ROCXNOGCIVPNEJ-YUNKPMOVSA-N 344.418 4.008 30 40 EIEB Cc1cc(C(=O)[C@H](C#N)c2nc(-c3ccc(Cl)cc3)cs2)no1 71859283 ATYMSRISVXXCCI-LBPRGKRZSA-N 343.795 4.250 30 40 EIEB COc1ccc(Cl)cc1CN(C)C(=O)[C@@H](CC#N)c1ccccc1 95465974 YFJHPMBRVNPMOA-KRWDZBQOSA-N 342.826 4.004 30 40 EIEB C[C@H](OC(F)(F)[C@H](F)C(F)(F)F)C(F)(F)[C@@H](F)C(F)(F)F 100424944 TZMQCOROQZMJIS-PZGQECOJSA-N 346.111 4.420 30 40 EIEB Cc1ccccc1[C@@H]1CCN(C(=O)c2cccc(C#N)c2)CCS1 219285990 NINOXQORRYKHGJ-IBGZPJMESA-N 336.460 4.187 30 40 EIEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 224702484 WZNMVDPIWXDPHN-UHFFFAOYSA-N 342.247 4.375 30 40 EIEB Cc1[nH]c(=N)c(C#N)c(-c2cc(Cl)ccc2O)c1-c1ccccc1 408980709 SLYVEIKDBKEHCC-UHFFFAOYSA-N 335.794 4.367 30 40 EIEB NC(=O)Cn1cc(/C=N\c2cccc(Cl)c2Cl)c2ccccc21 409384797 DGRPZANEDGKRRT-WNFQYIGGSA-N 346.217 4.184 30 40 EIEB CCCCC[C@@H]1CC=C[C@H](NC(=O)OCc2ccccc2)[C@@H]1C=O 5783292 RHRJZMVAROPEFG-QRVBRYPASA-N 329.440 4.253 30 40 EIEB C=CCOc1ccccc1/C=C1/SC(Nc2ccccc2)=NC1=O 6856132 VZALLTBVAXWUIN-GHRIWEEISA-N 336.416 4.334 30 40 EIEB N#Cc1cccc(C(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)c1 7898951 SFOSYXDBFDYVBI-UHFFFAOYSA-N 336.778 4.402 30 40 EIEB CCCCC1CCC(c2nc(C#N)c(N3CCN(CC)CC3)o2)CC1 8869505 PDVOUVODVJPLKN-UHFFFAOYSA-N 344.503 4.152 30 40 EIEB C=CCOc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1 13644897 QKXIDEALFPPICG-LGMDPLHJSA-N 337.400 4.492 30 40 EIEB Cc1ccc(N/N=C2\Sc3nc4ccccc4n3C2=O)cc1Cl 101640665 PNPJZYPABSAOPH-ZHZULCJRSA-N 342.811 4.170 30 40 EIEB C=C(C)C/C=C(/COC[C@@H](O)CN(CC)CC)[Si](C)(CC)CC 195805988 WKAOETGTAYRYKD-UZNZLNSGSA-N 341.612 4.256 30 40 EIEB CCCO[C@](C)(CCC)C(=O)Nc1ccc(OC(C)C)c(C#N)c1 225842609 XDNJPWHRLQTGAX-LJQANCHMSA-N 332.444 4.269 30 40 EIEB Cc1cc2ncn(/N=C/c3cc(Br)ccc3O)c2cc1C 532473 MHDXWASTPAMUPA-UFWORHAWSA-N 344.212 4.003 30 40 EIEB N#Cc1nc(Cc2cccc3ccccc23)oc1NCc1ccco1 534224 SPAPQDYXLRYQOD-UHFFFAOYSA-N 329.359 4.495 30 40 EIEB C=CCSc1nc(-c2ccc(OC)cc2)nc2c1COC(C)(C)C2 5244879 RKWVHYYQIJEHPK-UHFFFAOYSA-N 342.464 4.282 30 40 EIEB O=C(/C=C/c1nc2ccccc2[nH]1)c1ccc(Br)cc1 5729136 JWIMYKOAKQACEZ-MDZDMXLPSA-N 327.181 4.222 30 40 EIEB C=C(C)Cn1cnc2c(oc3nc(C(C)C)c4c(c32)CCCC4)c1=O 13692781 LKDANCPCXHTXPS-UHFFFAOYSA-N 337.423 4.116 30 40 EIEB O=C(O/N=C(\c1ccncc1)c1ccc(Cl)cc1)c1ccccc1 30836314 ALNOSEOSXRUBOV-PYCFMQQDSA-N 336.778 4.344 30 40 EIEB Cc1n[nH]c(C)c1-c1cc(-c2cc(F)cc(Cl)c2)c(C#N)c(N)n1 71765351 NZZNNUQKRGYVBY-UHFFFAOYSA-N 341.777 4.002 30 40 EIEB Oc1ccc(Br)cc1/C=N/c1nc2c(s1)CCCC2 64298 HTPRYOYZHXIPKS-LZYBPNLTSA-N 337.242 4.241 30 40 EIEB O=C1CCCC2=C1[C@H](c1cccnc1)c1c(ccc3ncccc13)N2 108720 RUDCCLIPHPGVJJ-LJQANCHMSA-N 327.387 4.194 30 40 EIEB C=CCC[C@@H]([C@H](OC)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 2074661 HXNAVZIYCCBMGV-VQTJNVASSA-N 344.476 4.491 30 40 EIEB CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(C)s2)NC(=O)N1 6046503 DOAAVWVATWLKFY-HNNXBMFYSA-N 346.839 4.221 30 40 EIEB O=[N+]([O-])c1ccccc1N/N=C/c1cc2ccccc2nc1Cl 6053449 CTEVVGAECWBNSP-VCHYOVAHSA-N 326.743 4.242 30 40 EIEB ClC(/C=N/N1CCN(Cc2ccccc2)CC1)=C/c1ccccc1 20171609 QKKCESWVVGBVCJ-RQRAPYSXSA-N 339.870 4.070 30 40 EIEB CCc1nc(C#N)c(N/N=C/c2ccc(-c3cccc(Cl)c3)o2)o1 28467637 NRUZTIPFORBORU-KEBDBYFISA-N 340.770 4.468 30 40 EIEB Cc1c(C(=O)N[C@@H](C#N)c2ccccc2F)cccc1-c1ccccn1 96484641 UKTMTDFWKSUGQY-FQEVSTJZSA-N 345.377 4.191 30 40 EIEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccccc3Cl)C2=O)s1 107870804 XONGZHNMCBUWMT-IKKFDYCRSA-N 349.868 4.172 30 40 EIEB O=C(C#Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 198628528 OECWEAJWJRPTFQ-UHFFFAOYSA-N 348.164 4.075 30 40 EIEB C=CCSc1ccccc1C(=O)Nc1ccc(C(=O)OCC)cc1 219797264 WJPCATPJJQSVOL-UHFFFAOYSA-N 341.432 4.394 30 40 EIEB C=CCSc1ccccc1C(=O)NCCOc1cccc(C)c1C 223951329 FUYSEJKRGDLNHJ-UHFFFAOYSA-N 341.476 4.390 30 40 EIEB Cc1ccc(OCc2nc(C#N)c(NCCc3ccccc3)o2)cc1 4268568 MDEARQGGISCSIN-UHFFFAOYSA-N 333.391 4.088 30 40 EIEB aggregator Cc1cc2oc(=O)cc(-c3cc4ccccc4o3)c2cc1OCC#N 4586245 GCHIGWZSGPLSIL-UHFFFAOYSA-N 331.327 4.417 30 40 EIEB biogenic O=C1/C(=C/c2ccncc2)Oc2cc(OCc3ccc(F)cc3)ccc21 5177753 PRIUYCWOSFBWED-JAIQZWGSSA-N 347.345 4.416 30 40 EIEB CC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(C)s2)NC(=O)N1 6046500 DOAAVWVATWLKFY-OAHLLOKOSA-N 346.839 4.221 30 40 EIEB C[C@@H](NCc1ccc(N(C)CCC#N)cc1)c1ccc(F)c(F)c1 25361168 IUJBPITYMYVGGA-CQSZACIVSA-N 329.394 4.165 30 40 EIEB C/C(=N/Nc1nc2ccccc2[nH]1)c1ccc(Br)cc1 35227576 MMNCHMXSULBLSO-GRSHGNNSSA-N 329.201 4.162 30 40 EIEB C[C@@H](CC#N)N(C)C(=O)Nc1ccc2nc(Cc3ccccc3)oc2c1 89894458 LVSQBCRQNCRUFK-AWEZNQCLSA-N 348.406 4.184 30 40 EIEB C=CCN1CCC2(CC1)C[C@@H](Nc1cccnc1)c1ccccc1O2 96079803 VCORJYJDMDHFCJ-LJQANCHMSA-N 335.451 4.038 30 40 EIEB COc1ccc(NC(=O)C2(c3ccccc3F)CCCC2)cc1C#N 225681787 ZTLRCRSSFNDSEU-UHFFFAOYSA-N 338.382 4.156 30 40 EIEB CCCO[C@]1(C(=O)Nc2ccc(OCC)cc2C#N)CCC[C@H](C)C1 225855049 RLJBZQIURGXKEV-MGPUTAFESA-N 344.455 4.271 30 40 EIEB NC(=O)Cn1cc(/C=N\c2ccc(Cl)cc2Cl)c2ccccc21 409384856 FQIVUAVXPQHTCJ-WNFQYIGGSA-N 346.217 4.184 30 40 EIEB O=C1C[C@](O)(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 1000296 JMQDECCLRBOGQZ-QHCPKHFHSA-N 326.395 4.458 30 40 EIEB aggregator C=CCN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S 1450900 DUDQDRNJRIWEEJ-WDZFZDKYSA-N 330.261 4.381 30 40 EIEB COc1ccc(C(=O)[C@H](C)[n+]2cccc3ccc4cccnc4c32)cc1 1738485 UHXJCGZTQUXENX-HNNXBMFYSA-N 343.406 4.128 30 40 EIEB CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccc1C 7043787 OENUGKPTDCBHKP-UHFFFAOYSA-N 334.448 4.437 30 40 EIEB C=C(C)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1C 7236011 KOFNYGZPHGCJLZ-UHFFFAOYSA-N 346.452 4.469 30 40 EIEB CC(=O)/C(=C\c1ccccc1Br)C(=O)c1ccccc1 8653283 SIUHYPZTKSOVER-RVDMUPIBSA-N 329.193 4.304 30 40 EIEB CC(C)(C)c1n[nH]cc1/C=C/C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 58391752 FFJYDNDMGVBFBP-FNORWQNLSA-N 333.775 4.165 30 40 EIEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCC(C)CC1 45598 WFDGEEGTJQTSLC-UHFFFAOYSA-N 332.451 4.466 30 40 EIEB CCCC(=O)C1=C(Nc2ccc(OC)cc2OC)CC(C)(C)CC1=O 294368 FVUGNWXCLJWBFP-UHFFFAOYSA-N 345.439 4.128 30 40 EIEB biogenic CCOC(=O)[C@@H]1C(=O)C=C(c2cccs2)C[C@H]1c1cccc(F)c1 428066 MXKZHQRWDHTQIW-YJBOKZPZSA-N 344.407 4.207 30 40 EIEB O=C(/C=C/c1ccc(N2CCOCC2)cc1)c1cc2ccccc2o1 6341490 HGCAYSIPHZWBBV-JXMROGBWSA-N 333.387 4.166 30 40 EIEB COc1ccc(OC)c(/C=N/NCc2c(Cl)cccc2Cl)c1 9195886 BAVOHAHWHYPDOU-DJKKODMXSA-N 339.222 4.134 30 40 EIEB C=CCn1c(SCc2cccc(C#N)c2)nnc1-c1ccoc1C 14247860 ZRDJDJGKLCKYDW-UHFFFAOYSA-N 336.420 4.197 30 40 EIEB Cc1cc([N+](=O)[O-])cc(/C=N/c2ccc(Br)cc2)c1O 16269530 IWOLSDRHPVGKOF-LZYBPNLTSA-N 335.157 4.122 30 40 EIEB C=CCOc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=N\O)C[C@@H]12 33940848 YEDFYMKASYROKP-JSLOYRCTSA-N 339.435 4.117 30 40 EIEB CN(Cc1ccc(C#N)cc1)C(=O)c1ccc(Oc2cccnc2)cc1 58378348 ZEWABWLQSPSMTD-UHFFFAOYSA-N 343.386 4.018 30 40 EIEB Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1cccnc1C 72271683 HKYVIDAKFGNKBS-UHFFFAOYSA-N 344.374 4.010 30 40 EIEB CCCCOc1ccc(NC(=O)[C@@](C)(CCC)OCC)cc1C#N 225822184 GVNSBBAKYGKBCT-LJQANCHMSA-N 332.444 4.271 30 40 EIEB Cc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1Br 409393736 ZQYFALIZNJLTGJ-UHFFFAOYSA-N 327.177 4.220 30 40 EIEB N#Cc1cc2ccccc2nc1N1CCC(C#N)(c2ccccc2)CC1 1889020543 PECCWGCJMHXGAD-UHFFFAOYSA-N 338.414 4.168 30 40 EIEB CC(=O)[C@@]12O[C@]1(C)C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 4082034 DVBAEBPCDUVZPB-BHMKJSQQSA-N 342.479 4.245 30 40 EIEB biogenic Cc1ccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)c(O)c1 4155028 KRKQKNLRJYSPGK-ZVBGSRNCSA-N 338.436 4.030 30 40 EIEB N#Cc1ccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc1 7488492 LRHPWADYOVHBGD-ZHACJKMWSA-N 347.443 4.296 30 40 EIEB C=C(C)CSc1nnc([C@H](NC(=O)OC(C)(C)C)[C@H](C)CC)o1 15974990 UZOFRBHEEZZUOK-VXGBXAGGSA-N 341.477 4.350 30 40 EIEB COc1ccc(/C(C)=N/Nc2cc(C)c3ccccc3n2)cc1OC 20933095 TZFFPLJYDHXQTL-HYARGMPZSA-N 335.407 4.397 30 40 EIEB N#Cc1oc2ccccc2c1NS(=O)(=O)c1ccc2ccccc2c1 28249207 BHCYGJCSDZKYDF-UHFFFAOYSA-N 348.383 4.258 30 40 EIEB Cc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)c(Br)c1 33246226 FZDCMMPDFGXGHN-PXNMLYILSA-N 335.157 4.122 30 40 EIEB N#CCCN(Cc1cccnc1)C(=O)c1ccc(-c2ccccc2)cc1 57994999 IYCMBFPVCMOROB-UHFFFAOYSA-N 341.414 4.305 30 40 EIEB Cc1cccc(Cc2c(N)cc(C#N)n2CCOc2cccc(C)c2)c1 225861949 CTABKLNDNJNQMM-UHFFFAOYSA-N 345.446 4.229 30 40 EIEB O[C@@]1(C(F)(F)F)CSC(=Nc2ccccc2)N1c1ccccc1 254304364 SRPHEJAWHWGPHW-OAHLLOKOSA-N 338.354 4.178 30 40 EIEB COc1ccc(/C=N/c2c(C)nn(-c3ccccc3)c2C)cc1OC 408976172 QAFPOUGXZYDWCS-FYJGNVAPSA-N 335.407 4.257 30 40 EIEB C#CCCCC(=O)N1CCC[C@]1(c1c[nH]c2ccccc12)C(F)(F)F 585114436 QYOVXHPLYJHKLF-SFHVURJKSA-N 348.368 4.351 30 40 EIEB COc1cc(/C=N/Nc2ccccc2)ccc1OC(=O)c1ccccc1 4299670 BCKBXKGIFZTBHM-PXLXIMEGSA-N 346.386 4.360 30 40 EIEB Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(Cl)ccc2O)cc1 4699600 KEJKKPROIVMIRV-GIJQJNRQSA-N 344.827 4.157 30 40 EIEB CC(=O)Oc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O 5196544 ZBTXZIUKRXKYIH-PXNMLYILSA-N 332.714 4.021 30 40 EIEB O=C1CC(c2cccc(Cl)c2)CC(=O)C1=C1Nc2ccccc2N1 9287728 NEQVOYKIQFNAAA-UHFFFAOYSA-N 338.794 4.105 30 40 EIEB N#CCc1nc(-c2cccs2)c(NC(=O)c2cccs2)s1 26842292 NBFNLTJONORESU-UHFFFAOYSA-N 331.447 4.251 30 40 EIEB CC(C)c1cc(C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)nn1C(C)(C)C 48813719 BABHILCJFVENCH-CYBMUJFWSA-N 349.438 4.128 30 40 EIEB Cc1nc(-c2ccccc2Br)sc1[C@H](C)NCC#N 252484609 GALSQARMTMPRJK-VIFPVBQESA-N 336.258 4.055 30 40 EIEB C=C(C)COc1ccccc1/C=C1\N=C(c2ccccc2F)OC1=O 276863 JMPPJLVDVBQKFJ-BOPFTXTBSA-N 337.350 4.125 30 40 EIEB O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccc(F)cc3)n2)cc1 4475479 XHFZOEFHMSWABT-GIJQJNRQSA-N 342.355 4.303 30 40 EIEB Clc1ccc(/C=N/N=c2\[nH]c3c(s2)CCCC3)c(Cl)c1 4576797 BNTKJDINRCQKQY-CAOOACKPSA-N 326.252 4.197 30 40 EIEB C(=N/c1nc2c(s1)-c1ccccc1CC2)\c1ccc2c(c1)OCO2 6243060 NDYGDVTXXUYWJD-KEBDBYFISA-N 334.400 4.388 30 40 EIEB CCOc1ccc(OCC)c(C(=O)/C=C/c2ccc(C(=O)O)cc2)c1 7907085 MSUHEOCYPYMNAN-YRNVUSSQSA-N 340.375 4.078 30 40 EIEB C=CCOc1ccc(C(=O)NCCSCc2ccc(C)cc2)cc1 8041717 CTIMRCUVIUVMPN-UHFFFAOYSA-N 341.476 4.223 30 40 EIEB C=CCOC(=O)c1sc2nc(-c3ccc(Cl)cc3)cn2c1C 16735259 KONDDTZKVNSSGC-UHFFFAOYSA-N 332.812 4.367 30 40 EIEB CCCCSc1nnc(C(F)F)n1/N=C/c1ccccc1F 36611902 IRCFVYMGEVIYIQ-GIJQJNRQSA-N 328.363 4.129 30 40 EIEB CCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCC)c(C#N)c1 225846319 OFGSFPTWLZHSGV-IBGZPJMESA-N 332.444 4.271 30 40 EIEB Cn1ccnc1Sc1ccccc1N=C(O)c1cc[nH]c1C1CC1 330031831 DUKZWUULVSJRRK-UHFFFAOYSA-N 338.436 4.413 30 40 EIEB O=C(O)c1cc(/N=C\c2cc([N+](=O)[O-])ccc2Cl)ccc1Cl 409103986 XVIPSWAXQJKOKX-IDUWFGFVSA-N 339.134 4.350 30 40 EIEB CNc1ccc(NC(=O)N2CCC[C@@H]2[C@@H](C#N)c2ccccc2)cc1 599610825 VAHFFDIOPFFQHW-RBUKOAKNSA-N 334.423 4.032 30 40 EIEB NC(=S)Nc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 569417 KECUDPBFJPKABX-CNHKJKLMSA-N 340.235 4.105 30 40 EIEB Cn1nc(C(F)(F)F)c(C#N)c1SCc1ccc(Cl)cc1 1391289 FHFIZXHZEAJOLK-UHFFFAOYSA-N 331.750 4.256 30 40 EIEB N#Cc1ccc(-c2csc(NC(=O)Cc3ccc(F)cc3)n2)cc1 5268310 ICVBZOBVHSNXKW-UHFFFAOYSA-N 337.379 4.002 30 40 EIEB CCOc1ccccc1/N=C1/NC(=O)/C(=C\c2cccs2)S1 5376763 XVZMCLLPJGBFSW-GXDHUFHOSA-N 330.434 4.038 30 40 EIEB CCOc1cc(C#N)ccc1OCC(=O)c1ccc2c(c1)CCCC2 6540585 KQHBURGUGMABGB-UHFFFAOYSA-N 335.403 4.097 30 40 EIEB CNC(=O)c1ccc(/C=C/C(=O)c2ccc3cccc4c3c2CC4)cc1 12910965 BXILXJFKIGAHHK-VGOFMYFVSA-N 341.410 4.194 30 40 EIEB Cc1ccccc1-n1c(C)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c1C 13144740 YEFJYDGJGVDVDJ-NHDPSOOVSA-N 349.394 4.152 30 40 EIEB COc1cc2cc(/C=C/C(=O)c3ccc[nH]3)c(Cl)nc2cc1OC 95116040 HDWIJXJOLRXRNK-AATRIKPKSA-N 342.782 4.130 30 40 EIEB C=CCN(Cc1cccc2ccccc12)S(=O)(=O)c1cccs1 95348845 OHGWGGFYDLVEHT-UHFFFAOYSA-N 343.473 4.278 30 40 EIEB FC(F)[C@H](O[C@@H](C(F)F)C(F)(F)C(F)F)C(F)(F)C(F)F 100503211 QQNOWWSCPDWDLJ-LWMBPPNESA-N 346.111 4.071 30 40 EIEB CCCCC[C@H](O)/C=C/[C@@H]1C(=O)C=C[C@@H]1C/C=C/CCCC(=O)O 100616130 UQOQENZZLBSFKO-JIHZSLSFSA-N 334.456 4.056 30 40 EIEB F[C@@H](C(F)(F)F)C(F)(F)OCCCC(F)(F)C(F)(F)F 103537771 UUECWPLYRYEHMM-BYPYZUCNSA-N 328.121 4.474 30 40 EIEB O=C(O)c1ccc(Cl)c(/N=C/c2ccc(N3CCCC3)cc2)c1 408959759 FIILPACNGVCBFD-UDWIEESQSA-N 328.799 4.389 30 40 EIEB N#Cc1cn(Cc2ccccc2F)c2ccc(Br)cc12 555406 JKDTXGMJBFDKLG-UHFFFAOYSA-N 329.172 4.463 30 40 EIEB Cc1ccc(S(=O)(=O)O[C@@H]2CCCC[C@@H]2c2ccccc2)cc1 1711997 VHAKJRPWWBTXFX-RTBURBONSA-N 330.449 4.427 30 40 EIEB CCc1ccc(C(=O)/C=C/[n+]2cccc(Cc3ccccc3)c2)cc1 5197349 AOXJCQOFJTUNKQ-JQIJEIRASA-N 328.435 4.481 30 40 EIEB Cc1cccc(C)c1/N=C1/NC(=O)/C(=C/c2ccccc2F)S1 6507756 SWBNKVAKMKHEJR-GDNBJRDFSA-N 326.396 4.334 30 40 EIEB O=C(/C=C/c1cc2c(cc1Br)OCO2)c1ccc(F)cc1 7741445 XZUJUSUTRMALDW-ZZXKWVIFSA-N 349.155 4.213 30 40 EIEB CC(=O)[C@]12O[C@@]1(C)C[C@@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 43759883 LMVLICSGVDWDSM-VCRFCNJVSA-N 344.495 4.037 30 40 EIEB Cc1cc(Sc2ccccc2)ccc1NC(=O)CSCC#N 56473935 UEMHFRRBSAJZKR-UHFFFAOYSA-N 328.462 4.342 30 40 EIEB O=C1/C(=C/c2cc(Cl)c3c(c2)OCCCO3)Cc2c(O)cccc21 62581102 IQDDWYZDOXLJPW-KPKJPENVSA-N 342.778 4.029 30 40 EIEB COc1cccc2c1OC[C@@H](Nc1ccc(C#N)cc1C(F)(F)F)C2 78839058 SNNCVAPJIGMMNB-ZDUSSCGKSA-N 348.324 4.001 30 40 EIEB Cc1ccc(C)c(/N=C\c2cc(Br)cc([N+](=O)[O-])c2O)c1 98064188 BLZFKWOUINXYAK-IUXPMGMMSA-N 349.184 4.430 30 40 EIEB CN(C)/C=C1/C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118929908 WUYVHGRKMIJRTA-OGMJBKHPSA-N 345.527 4.015 30 40 EIEB N#C[C@@H]1CC[C@H](N2CCC[C@@H](/N=C(/O)c3ccc4ccccc4c3)C2)C1 328816916 GSMAVTOSAOKHCR-HBGVWJBISA-N 347.462 4.301 30 40 EIEB CC/C(=C/C(=O)c1ccncc1)Nc1cccc(Br)c1 408751510 RFUMNGWGCLHLCA-KAMYIIQDSA-N 331.213 4.433 30 40 EIEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccccc1/C=N/O 409079494 BMHUAZOSFAHSQZ-QGMBQPNBSA-N 326.230 4.214 30 40 EIEB CCCCCc1cc[n+](CC(=O)c2ccc(Br)cc2)cc1 1664815 IVXQDBHACXTWAB-UHFFFAOYSA-N 347.276 4.352 30 40 EIEB C=C(C)Cn1c([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 4385015 JDOUMKSECXEDJS-OAHLLOKOSA-N 349.409 4.272 30 40 EIEB CCOCC[C@@]12CCCC[C@@H]1C/C(=N/OC(C)=O)c1ccccc12 5742917 SZAAAXMMUOVZOB-SGQFIMJCSA-N 329.440 4.212 30 40 EIEB C=C[C@@H](CN1CCCCC1)OC(=O)C(c1ccccc1)c1ccccc1 5853051 NYKYETFDYULDMA-NRFANRHFSA-N 349.474 4.402 30 40 EIEB N#Cc1ccccc1CSc1nc(-c2ccc(Cl)cc2)n[nH]1 7604767 UNMCWNBKZGMJNC-UHFFFAOYSA-N 326.812 4.289 30 40 EIEB C=CCOc1ccc(NC(=O)[C@@H](C)Oc2ccccc2CC)cc1 20452809 JQUIADNYNIQQEK-OAHLLOKOSA-N 325.408 4.220 30 40 EIEB C=CCOc1ccc(C(=O)N[C@H](CC)c2ccc(OC)cc2)cc1 30558710 LFFFKBSMXTYULM-LJQANCHMSA-N 325.408 4.141 30 40 EIEB CCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OC)cc1C#N 225823764 GIZQTQYQJCVREN-UHFFFAOYSA-N 346.471 4.373 30 40 EIEB CCCOc1ccc(NC(=O)[C@@](C)(CCC)OCCC)cc1C#N 225842555 FVRWUMIUKHOREG-LJQANCHMSA-N 332.444 4.271 30 40 EIEB C=CCOC(=O)C[N+](C)(C)Cc1sc(Cl)c(Cl)c1Cl 1797371 AHUIYUDEJNQQGU-UHFFFAOYSA-N 343.683 4.014 30 40 EIEB O=C(Nc1cccc(C#Cc2cccs2)c1)[C@@H]1Cc2ccccc2O1 12905878 HYFLULRERWPZHP-FQEVSTJZSA-N 345.423 4.090 30 40 EIEB COc1cc2c(c(OC)c1)[C@@H](c1cccs1)C1=C(CCCC1=O)N2 18200045 ALBWOZKSJQVSCD-IBGZPJMESA-N 341.432 4.330 30 40 EIEB N/C(=N/OCc1csc(Cc2ccccc2)n1)C1CCCCC1 63458742 KDEHVELXHQTFIC-UHFFFAOYSA-N 329.469 4.103 30 40 EIEB C[C@H]1[C@@H](C)SCCN1C(=O)Nc1ccccc1SC[C@H](C)C#N 106856493 DHUHGLGMFTXGFN-HZSPNIEDSA-N 349.525 4.296 30 40 EIEB C=CCOC(=O)/C=C/c1ccc(OCc2cccnc2)c(Cl)c1 216888110 QGGWIIOOSYQOKZ-SOFGYWHQSA-N 329.783 4.056 30 40 EIEB C=C(C)COc1cccc(C(=O)Nc2cccc(C(=O)OCC)c2)c1 219787683 SGYCYGIOCWHBLI-UHFFFAOYSA-N 339.391 4.071 30 40 EIEB Cc1ccc(C)c(N/N=C2\C(=O)Nc3ccc(C(F)(F)F)cc32)c1 223747273 FSFLZHCDYOHHGL-UHFFFAOYSA-N 333.313 4.091 30 40 EIEB Cc1cc(N2CCCCC2)ccc1/C=N/OCc1ccccc1C#N 408595279 LUEXQBYLYNDLMZ-HZHRSRAPSA-N 333.435 4.408 30 40 EIEB C#CCOC(=O)c1ccc2nc(-c3ccc(F)cc3)cc(OCC)c2c1 1889184628 RKFQVOMVEHRHPQ-UHFFFAOYSA-N 349.361 4.230 30 40 EIEB N#Cc1ccc(COC(=O)c2c3c(nc4ccccc24)CCCC3)cc1 3229170 JYYHCZPZXSXIOC-UHFFFAOYSA-N 342.398 4.342 30 40 EIEB O=C1COc2ccc(C(=O)/C=C/c3ccc(Cl)cc3Cl)cc2N1 5335724 DURQUYQMNBZLBF-GORDUTHDSA-N 348.185 4.220 30 40 EIEB CSCc1c(C(=O)Nc2sccc2C#N)oc2ccccc12 14626423 FIBYIIYLUCMPHO-UHFFFAOYSA-N 328.418 4.481 30 40 EIEB CC/N=C1\S/C(=C\c2cc(Cl)cc(Cl)c2O)C(=O)N1CC 59104716 SEOHVPCKQGSMHE-AJEADFGNSA-N 345.251 4.011 30 40 EIEB N#CCCCOc1cccc(CNc2ccc(NC(=O)C3CC3)cc2)c1 89780702 QWTFKGYOFMEIJK-UHFFFAOYSA-N 349.434 4.330 30 40 EIEB CC(C)Oc1ccc(/C=N/Nc2nc3ccccc3s2)c(O)c1 408592390 XYPFHQMIZVSZKD-VCHYOVAHSA-N 327.409 4.235 30 40 EIEB C#CCn1c(C)c(C=C2C(=O)c3ccccc3C2=O)c2ccccc21 409389789 AHCVBGVVKTVWAO-UHFFFAOYSA-N 325.367 4.046 30 40 EIEB Cc1ccc2cc(C#N)c(SCC(=O)Nc3ccccc3)nc2c1 422388 QNPFUTJYENMANI-UHFFFAOYSA-N 333.416 4.146 30 40 EIEB N#Cc1ccc(NC(=O)COc2cccc3ccccc23)cc1Cl 2645328 RAROXKIVBJPYPY-UHFFFAOYSA-N 336.778 4.382 30 40 EIEB CC1CCC2(CC1)/C(=N/c1cccc(Cl)c1)N=C(S)N2CC#N 13115125 ANFJHWXPFQOHQT-UHFFFAOYSA-N 346.887 4.444 30 40 EIEB CN(C)[C@@H](CNc1oc(-c2cccs2)nc1C#N)c1cccs1 27793377 NKEXLHZVMGFFPU-LBPRGKRZSA-N 344.465 4.051 30 40 EIEB C=CCn1c(SCc2cccs2)nnc1-c1ccc(OC)cc1 96997884 XSGTZLFKKDWOTQ-UHFFFAOYSA-N 343.477 4.494 30 40 EIEB CC(C)Oc1ccc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc1 137342053 KEILCPJIPLPBCW-WDLRCHCKSA-N 344.461 4.348 30 40 EIEB C=CCN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(OC)c(C)c1 224634034 LLGAATZHRHUUNP-UHFFFAOYSA-N 345.464 4.002 30 40 EIEB Cc1ccc(-n2c(C)cc(/C=N/OCc3ccccc3C#N)c2C)nc1 408595088 KIVOKUDSIUBOER-ZMOGYAJESA-N 344.418 4.220 30 40 EIEB O=C(COc1ccc(/C=N\c2ccccc2)cc1)NC1CCCCC1 408801061 RMAXZEUWFULWMZ-JCMHNJIXSA-N 336.435 4.265 30 40 EIEB O=c1oc2ccc(/N=C/c3ccc4c(c3)OCO4)cc2c2ccccc12 18166111 CPCRYWADTZISLV-SSDVNMTOSA-N 343.338 4.426 30 40 EIEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NCc1nc3ccccc3n1CC)C2 19524330 COWXGEDRTFBPQG-QVKFZJNVSA-N 337.467 4.055 30 40 EIEB CCCCc1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1 51319151 HBKDDIBAXZGVJD-UHFFFAOYSA-N 331.419 4.494 30 40 EIEB C[C@H](C#N)CSc1ccccc1NC(=O)COC1CCCCC1 69737499 PGRZGRFUNHNPKD-CQSZACIVSA-N 332.469 4.226 30 40 EIEB CCCCCCCC[C@@H](O)[C@@H](O)CCCCCCCC(=O)OC 85603902 RITHLQKJQSKUAO-MSOLQXFVSA-N 330.509 4.363 30 40 EIEB in-vitro CC(=O)Nc1ccc(/C=C2/C(=O)c3c(O)ccc(Cl)c3[C@@H]2C)cc1 101497895 AAZZUZYAKGYKGH-GMROUXNLSA-N 341.794 4.387 30 40 EIEB C=CCOc1cccc(NC(=S)N[C@H](C)c2ccc(F)cc2)c1 225474287 GEYXTGQBJCGJPD-CYBMUJFWSA-N 330.428 4.438 30 40 EIEB CCn1c(N/N=C/c2cc([N+](=O)[O-])ccc2Cl)nc2ccccc21 408692645 RMILMOAHIUWOAN-VCHYOVAHSA-N 343.774 4.064 30 40 EIEB COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C#N)sc3n2)cc1 377336 HEGLGCWVHXVAHO-UHFFFAOYSA-N 349.337 4.445 30 40 EIEB COc1ccc2nc(SCC(=O)c3ccccc3)c(C#N)cc2c1 422040 PSDIVLIXRLKCBV-UHFFFAOYSA-N 334.400 4.090 30 40 EIEB O=C1N/C(=N/c2ccccc2F)S/C1=C\c1ccc(Cl)cc1 5551003 MYTLTXCWQNYXAY-ZROIWOOFSA-N 332.787 4.371 30 40 EIEB N#CC1(C#N)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H]1c1cccc(F)c1 5892512 FBHBGRMZWXDZHZ-QEYVCBHNSA-N 348.421 4.358 30 40 EIEB C=CCOc1ccc(NC(=O)[C@@H](CC)Oc2ccccc2C)cc1 8104522 PGEOJIRRWYLWDS-GOSISDBHSA-N 325.408 4.356 30 40 EIEB O=C(/C=C/c1csc(-c2ccccc2)n1)c1ccc2c(c1)OCCO2 12809489 NIKSQYLIQKGYHH-BQYQJAHWSA-N 349.411 4.477 30 40 EIEB CC(=O)c1sc(N/N=C\c2ccc(Cl)c(Cl)c2)nc1C 31857566 QKBQCCRRABUXDG-SOFYXZRVSA-N 328.224 4.407 30 40 EIEB C#C[C@@]1(O)[C@@H]2CCC[C@]23[C@@H](c2ccccc2)N(C)[C@H](c2ccccc2)[C@@H]31 226043030 XRCHLKKSTVBVGS-QMOXEECBSA-N 343.470 4.195 30 40 EIEB COc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)cc1Cl 61804 KNWWFTXMHWVFBP-REZTVBANSA-N 341.150 4.366 30 40 EIEB COc1ccc(/C=C/c2cc[n+](CC(=O)c3ccccc3)cc2)cc1 3099563 GUJKEONKTPFVMF-BQYQJAHWSA-N 330.407 4.036 30 40 EIEB CN1/C(=C\C=C2\C(=O)Oc3ccccc3C2=O)C(C)(C)c2ccccc21 5123805 YLLQGZRQSRCGJQ-JGEPBQDUSA-N 345.398 4.026 30 40 EIEB biogenic N#Cc1ccc(C(=O)/C=C/c2ccc(Br)cc2F)cc1 8513605 KIOOHUNRXBSLAK-SOFGYWHQSA-N 330.156 4.356 30 40 EIEB COc1ccc(SCCC(=O)Nc2sc(C)c(C)c2C#N)cc1 10219633 NVSOTAFZUDIEIH-UHFFFAOYSA-N 346.477 4.366 30 40 EIEB N#C[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccsc1 130462592 IOKCPDJETRBWPB-LBPRGKRZSA-N 339.203 4.016 30 40 EIEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(N3CCCCC3)cc2)c1 408591638 JTWCAMYMRWZNDG-XSFVSMFZSA-N 339.395 4.136 30 40 EIEB Cc1c(Cl)cccc1/N=C/c1ccc(N2CCOCC2)c(F)c1 409133830 UMCOVIMNNNBINI-CIAFOILYSA-N 332.806 4.375 30 40 EIEB CC[C@H](C)c1ccccc1NC(=O)COc1ccc(C#N)cc1OC 4494098 RISQJLQXOYWOSS-AWEZNQCLSA-N 338.407 4.098 30 40 EIEB COc1ccc(C(=O)/C=C/c2ccc(Br)cc2)c(OC)c1 4578167 RHSRQYCAZGZMBY-BJMVGYQFSA-N 347.208 4.362 30 40 EIEB COc1cccc(NC(=S)N/N=C2/CCCCc3ccccc32)c1 5691872 QIXVLLKJHLHITP-UZYVYHOESA-N 339.464 4.112 30 40 EIEB Cc1ccc(/C=N/NCc2c(Cl)cccc2Cl)cc1[N+](=O)[O-] 9195818 PAOQSPQEHCMARW-QGMBQPNBSA-N 338.194 4.334 30 40 EIEB O/N=C1\c2ccccc2-c2ccc(/N=C/c3ccc4c(c3)OCO4)cc21 16921900 LASWBYPNJDHOGA-KAZTUKGOSA-N 342.354 4.373 30 40 EIEB COc1ccc(Nc2oc(COc3ccc(F)cc3)nc2C#N)cc1 26580392 UZTTUPZOQHDJDI-UHFFFAOYSA-N 339.326 4.017 30 40 EIEB C/C(=N/Nc1ncnc2sc3c(c12)CCCC3)c1ccc(O)cc1 36092609 DVKGHSXTAIJQSD-NHDPSOOVSA-N 338.436 4.112 30 40 EIEB C[C@H]1CCC[C@H](C)N1C(=O)c1cccc2c1-c1ccccc1/C2=N/O 100620567 RWNPHXLIAIBUGH-GRXMPZQUSA-N 334.419 4.297 30 40 EIEB Cc1ccc(C(=O)[C@H](C#N)C(=O)CCc2c[nH]c3ccccc23)s1 102763706 DFKFVGFXTKFCOW-OAHLLOKOSA-N 336.416 4.062 30 40 EIEB Cc1cc(C(=O)O)ccc1/N=C/c1cc(C)n(-c2ccccn2)c1C 409250860 OKKBBOXXTRUEDC-WSDLNYQXSA-N 333.391 4.246 30 40 EIEB CC(C)c1ccc([C@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)cc1 100209251 YAASJZHMOCUIBP-QGZVFWFLSA-N 346.382 4.174 30 40 EIEB C=CCc1cc(C(=O)NCc2cc(CC)ccc2CC)ccc1OC 222539778 PGGUOMPCTBUJGL-UHFFFAOYSA-N 337.463 4.479 30 40 EIEB C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCCC1 551343 SFHHOLQUSYZSQG-UHFFFAOYSA-N 330.435 4.386 30 40 EIEB O=C(c1cccc(Cl)c1)N1CCCS/C1=N\Cc1ccccc1 6784486 XNVKYQWTIYMRFD-ZZEZOPTASA-N 344.867 4.475 30 40 EIEB COc1cccc(C[C@@H](C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c1 57523294 ZMHHVDKGYJBXLO-ZDUSSCGKSA-N 348.324 4.035 30 40 EIEB CCNC(=S)N/N=C\c1ccc(-c2ccc(Cl)cc2Cl)o1 83260761 USAQPXVKMYSRTB-LSCVHKIXSA-N 342.251 4.071 30 40 EIEB O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1 117742527 ADLMAOYQCWHQOF-UHFFFAOYSA-N 336.178 4.014 30 40 EIEB C=CCn1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c2ccccc21 408593067 ORWYURDXDPWPAW-UDWIEESQSA-N 335.363 4.286 30 40 EIEB CN(C)/C=N/c1c(C#N)c(-c2ccccc2)cn1-c1ccc(F)cc1 409418170 UZRXUMMBSXUXNJ-OEAKJJBVSA-N 332.382 4.376 30 40 EIEB N#Cc1ccc(C(=O)Nc2ccc(Br)cc2Cl)cc1 2663061 HPALAUMEVQKBRF-UHFFFAOYSA-N 335.588 4.226 30 40 EIEB CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1F 4626427 NKJVEYAMPMBTSL-KBXCAEBGSA-N 347.430 4.327 30 40 EIEB C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1 4758342 XFDFDWJXWMKQGW-WNHSNXHDSA-N 340.463 4.370 30 40 EIEB biogenic,in-vitro C=CCc1ccc(OCCSc2nc3ccccc3[nH]2)c(OC)c1 6748338 SNLVVXXTFRCIFR-UHFFFAOYSA-N 340.448 4.471 30 40 EIEB biogenic COc1cccc(C(=O)/C=C/c2c(C)nn(Cc3ccccc3)c2C)c1 7742346 ARBITFLQFTVJSR-OUKQBFOZSA-N 346.430 4.453 30 40 EIEB C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1NC[C@H]1CCCO1 10383691 UXHHOVHHCQICIA-QGZVFWFLSA-N 348.450 4.024 30 40 EIEB N#CCc1ccc(NC(=O)CCCOc2ccc(Cl)cc2)cc1 14397478 ZQIHVMPQCSLLBX-UHFFFAOYSA-N 328.799 4.204 30 40 EIEB N=C(Nc1ccccc1)SCCS/C(N)=N/c1ccccc1 17289775 MSEHOXBNMYCQJH-UHFFFAOYSA-N 330.482 4.146 30 40 EIEB C=CCOc1c(Cl)cc(C(=S)N2CCCCC2)cc1OC 33613761 ISPMHJHUQATEOA-UHFFFAOYSA-N 325.861 4.075 30 40 EIEB N#C[C@@H](C(=O)c1cccc(C(F)(F)F)c1)/C(O)=N/Cc1ccccc1 58284471 YVSAHAVBLJNSDB-HNNXBMFYSA-N 346.308 4.185 30 40 EIEB Cc1ccc(Cc2c(N)cc(C#N)n2CCOc2ccc(C)cc2)cc1 225861685 LMEKIFNJVUKVBR-UHFFFAOYSA-N 345.446 4.229 30 40 EIEB C=CCN1C(=O)/C(=C\c2cccc3ccccc23)C(C(=O)OCC)=C1C 408731312 LRYLGTBWLCKSEZ-RGEXLXHISA-N 347.414 4.089 30 40 EIEB CC1=CC[C@@H](/C=N/Nc2nnc3c(n2)[nH]c2ccc(C)cc23)[C@H](C)C1 4713007 YUJSQARWAWWGRC-CRHHGDJKSA-N 334.427 4.205 30 40 EIEB O=C(/C=C/c1ccco1)c1ccc(-n2nncc2-c2ccccc2)cc1 4737641 MVBNDUQXVVTWDY-OUKQBFOZSA-N 341.370 4.423 30 40 EIEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(Cl)cc1 35647408 WPBIRJGRRAYIDF-NTEUORMPSA-N 332.787 4.371 30 40 EIEB CCc1nnc([C@H](C)Sc2nc(C)cc(C(F)(F)F)c2C#N)o1 71893927 LHIKPJVDVPUKST-QMMMGPOBSA-N 342.346 4.079 30 40 EIEB N#CCSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3 3572788 AOIHXCVYVZPVKT-UHFFFAOYSA-N 345.493 4.068 30 40 EIEB C=CCNC(=O)C[C@H](C)CC(=O)N(c1ccccc1)c1ccccc1 4680944 HNRAVAVNIWAMFK-KRWDZBQOSA-N 336.435 4.070 30 40 EIEB Cc1cc(/N=C/c2cc([N+](=O)[O-])ccc2O)ccc1Br 5287488 CLKXYYDRFLWVKY-LZYBPNLTSA-N 335.157 4.122 30 40 EIEB CCCn1c(C)cc(C(=O)COc2ccc(C#N)cc2Cl)c1C 7856951 CEGKPPDKDSOXNU-UHFFFAOYSA-N 330.815 4.302 30 40 EIEB COC(=O)c1nn(-c2ccccc2)c(N=[N+]=[N-])c1/C=N/c1ccccc1 13402210 VWUKGFXQAWJJIZ-UDWIEESQSA-N 346.350 4.351 30 40 EIEB N#Cc1c(NCc2ccncc2)nc(-c2ccco2)c2c1CCCC2 20591423 POLFPVDNIPEHGX-UHFFFAOYSA-N 330.391 4.099 30 40 EIEB COc1ccc(/C=C2/S/C(=N/c3ccc(C)c(C)c3)NC2=O)cc1 35644502 RABJXHSNTXLFTO-GZTJUZNOSA-N 338.432 4.204 30 40 EIEB CC(C)=CCC[C@](C)(O)C#CCN1CCCC[C@H]1c1cccnc1 61997607 AFMPMXZCZYIPAS-SFTDATJTSA-N 326.484 4.109 30 40 EIEB biogenic CN1/C(=C\C(=O)[C@H](C#N)C2=NCCCCC2)C(C)(C)c2ccccc21 104783569 HCWQBECDABPINY-CTFRJJSNSA-N 335.451 4.022 30 40 EIEB Cc1ccc(/N=C\c2cc([N+](=O)[O-])cc(Br)c2O)c(C)c1 113856204 UUSKZPGYDWOXNN-IUXPMGMMSA-N 349.184 4.430 30 40 EIEB CCc1c(C)sc(NC(=O)c2ccoc2Br)c1C#N 225590235 MTXYGVSTXCTZFO-UHFFFAOYSA-N 339.214 4.098 30 40 EIEB CCCC[C@@](C)(OC)C(=O)Nc1ccc(OCC(C)C)cc1C#N 225800778 UNCQQPVELGSHOC-LJQANCHMSA-N 332.444 4.127 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2cccs2)C[C@H]1c1ccc(C)cc1 203592 JWMOABHPEGOXNJ-LPHOPBHVSA-N 340.444 4.376 30 40 EIEB COc1ccc(-c2cc(C#N)nc(Oc3ccc(Cl)cc3)n2)cc1 2217014 ROCICKXJXWCYTD-UHFFFAOYSA-N 337.766 4.470 30 40 EIEB aggregator O=C1C(=CNc2nc(-c3ccccc3)cs2)C(=O)c2ccccc21 2543624 ZYFPKZIIDSTJKF-UHFFFAOYSA-N 332.384 4.185 30 40 EIEB O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(Cl)cc1Cl 4258305 ASQNXHPXQLGCKW-PXNMLYILSA-N 344.201 4.466 30 40 EIEB Cn1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)c2ccccc21 4798168 LUYZIUNYNIGVNL-BOPFTXTBSA-N 333.416 4.070 30 40 EIEB O=C1/C(=C/c2ccncc2)Oc2cc(OCc3ccccc3F)ccc21 5179027 ZHMIEFUXLHTSOR-JAIQZWGSSA-N 347.345 4.416 30 40 EIEB Cc1ccc(C)c(/C=C(\C(=O)C(=O)O)c2ccc3ccccc3n2)c1 5689487 CEBAYKKWVFHHQV-ATVHPVEESA-N 331.371 4.046 30 40 EIEB CCCCSc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2 13765882 FKXIFKZQJHXCQF-UHFFFAOYSA-N 345.512 4.297 30 40 EIEB O=C(/C=C/c1ccc(OCc2cscn2)cc1)c1cccc(O)c1 32906658 BDJQGUVRVXPZRK-RMKNXTFCSA-N 337.400 4.324 30 40 EIEB COC(=O)c1ccc(/N=C/c2cccn2-c2ccc(O)cc2)c(C)c1 409022663 OLBKGQIUVYOJKD-FYJGNVAPSA-N 334.375 4.029 30 40 EIEB C=CCc1ccc(OCC(=O)Nc2ccccc2Br)cc1 58651 BWAVEUGZVLXERV-UHFFFAOYSA-N 346.224 4.195 30 40 EIEB C[N+]1(CC#CCC(O)(c2ccccc2)c2ccccc2)CCCCCC1 4857194 JUZRQFANJXDGHF-UHFFFAOYSA-N 348.510 4.337 30 40 EIEB COc1cccc(/C=C/C(=O)c2cccc(Br)c2)c1OC 5127974 ZBUBOPCZLPAZRU-MDZDMXLPSA-N 347.208 4.362 30 40 EIEB CCOc1ccc2c(c1)S/C(=C\c1ccc(N(C)C)cc1)C2=O 5333171 BIDQVYJZVBTTAV-WQRHYEAKSA-N 325.433 4.481 30 40 EIEB CCCCOc1ccc(/C=C2\C(=O)ON=C2c2ccc(F)cc2)cc1 5707763 JCXMZONFETYQQL-AQTBWJFISA-N 339.366 4.349 30 40 EIEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccccc1F 6684048 IFZFXEUVNKJYFK-UFWORHAWSA-N 327.237 4.199 30 40 EIEB C=CCN(C(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C1CCCC1 55801457 DVWGOAMWUPQSSY-UHFFFAOYSA-N 330.409 4.380 30 40 EIEB C=CCn1cc(C(=O)Oc2ccc(-c3ncc[nH]3)cc2)c2ccccc21 65537952 WZWLDJKRWZJEJZ-UHFFFAOYSA-N 343.386 4.437 30 40 EIEB C[C@H](Nc1ncc(C#N)cc1Cl)c1ccc(NC(=O)C2CC2)cc1 69421086 GKQRGGCHEHMIAZ-NSHDSACASA-N 340.814 4.128 30 40 EIEB C=CCOc1ccc(/C=C2/SC(NC3CCCCC3)=NC2=O)cc1 97990778 NLWYGOBVCHTANE-GHRIWEEISA-N 342.464 4.144 30 40 EIEB C[C@H]1C[C@H](C)CN(c2c(N)cc(C#N)n2Cc2ccccc2Cl)C1 225867900 JZQKLLVBFRFPSS-KBPBESRZSA-N 342.874 4.126 30 40 EIEB Cc1cc(C)c2c(/N=C/c3ccc([N+](=O)[O-])cc3)c(C#N)sc2n1 12446479 ABSUNUJELPQSRC-DJKKODMXSA-N 336.376 4.444 30 40 EIEB CCOc1ccc(CNc2cccc(Oc3ccc(C#N)cn3)c2)nc1 96475866 CLFOPDAKXGZRQK-UHFFFAOYSA-N 346.390 4.151 30 40 EIEB CCCCCCCC(=O)NCC(=O)Nc1cc(Cl)ccc1Cl 102932944 WXQHMHRWLUVOAK-UHFFFAOYSA-N 345.270 4.409 30 40 EIEB Cc1nnc(SCc2ncc(-c3ccccc3F)o2)c(C#N)c1C 182721171 WAKFCUFVBFPREN-UHFFFAOYSA-N 340.383 4.052 30 40 EIEB C=CCSc1ccccc1C(=O)NCCCc1cccc(OC)c1 219811707 IRGZFLCRAGKCDP-UHFFFAOYSA-N 341.476 4.336 30 40 EIEB C(=N/Nc1nc2ccccc2s1)\c1ccc(N2CCCCC2)o1 408878034 ZCAYYAFSZFQQTD-LDADJPATSA-N 326.425 4.326 30 40 EIEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OC 408913954 WIGGLPLAGZRZIH-ZDLGFXPLSA-N 349.774 4.102 30 40 EIEB O=C(c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)C(F)(F)F 575243054 VSXWMLTUIRXRHX-UHFFFAOYSA-N 340.141 4.304 30 40 EIEB CCc1ccc(OCC(=O)[C@H](C#N)c2nc3ccccc3s2)cc1 2660069 RAKOIKLREQIEJF-HNNXBMFYSA-N 336.416 4.114 30 40 EIEB Cc1ccc(C(=O)ON=C2C=C(C(C)C)C(=O)C(C(C)C)=C2)cc1 3074430 NXZVDRQYLWQZBC-UHFFFAOYSA-N 325.408 4.255 30 40 EIEB O=C(Nc1cccc(C(F)(F)F)c1)C(C(F)(F)F)C(F)(F)F 3152494 JLUVUVQPJDQXIK-UHFFFAOYSA-N 339.157 4.385 30 40 EIEB biogenic Cc1cccc(C(=O)O/N=C/c2c(Cl)n(C)c3ccccc23)c1 4051484 XBSYHOHGHXNCFX-RGVLZGJSSA-N 326.783 4.331 30 40 EIEB CCC[C@H](OC(=O)C(F)(F)F)C1=C(Cl)CC(C)(C)CC1=O 5247008 DWMXXNQVTKALRF-JTQLQIEISA-N 326.742 4.143 30 40 EIEB COc1ccc(/C=C\C(=O)c2sc(-c3cccnc3)nc2C)cc1 5808939 BSNZIAGYYHPTQB-YFHOEESVSA-N 336.416 4.418 30 40 EIEB C[C@H]1CCCC[C@@H]1n1c(S[C@H](C)C#N)nnc1-c1cccnc1 12632283 JOFQSDDFHBYVKU-GUTXKFCHSA-N 327.457 4.095 30 40 EIEB Cc1ccc(/N=C2\C(=O)N(CN3CCC[C@H](C)C3)c3ccccc32)cc1 13713355 BEVHVSGZHFIYLQ-JHGXHUTESA-N 347.462 4.152 30 40 EIEB CCOc1c(Cl)cc(/C=N/OCc2ccccc2C#N)cc1OC 23985870 OVKPKUMFGPOYDQ-SRZZPIQSSA-N 344.798 4.170 30 40 EIEB CCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)O 28538031 BFVRFWIQTACAPT-QGZVFWFLSA-N 343.508 4.029 30 40 EIEB C[C@H]1C[C@H](C)CN(C/C(O)=N/c2nc(-c3ccccc3)cs2)C1 50099985 PVBRXBJSIFSUIZ-KBPBESRZSA-N 329.469 4.376 30 40 EIEB CCSc1nc(-c2ccc(Cl)c(Cl)c2)c(C#N)c(N)c1C#N 96336706 OKLMFRGNNHWNSD-UHFFFAOYSA-N 349.246 4.493 30 40 EIEB C=CCOc1cccc(NC(=S)N[C@H](C)c2ccc(OC)cc2)c1 225466375 LQGGZLHHYRCENO-CQSZACIVSA-N 342.464 4.308 30 40 EIEB O=C(/C=C/Nc1ccc(F)cc1F)c1ccc(OC(F)F)cc1 2791438 BSICYXOSOXTOKX-BQYQJAHWSA-N 325.261 4.375 30 40 EIEB O=[N+]([O-])c1ccc(/C=C/C=N/Nc2nc(-c3ccccc3)cs2)o1 4475400 PDTCPYAEIXYZSX-CUQLSPFUSA-N 340.364 4.422 30 40 EIEB C=C(Cl)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 5823782 XCFZKENOMYJGHE-UHFFFAOYSA-N 328.751 4.297 30 40 EIEB biogenic CCCCn1c(=O)c(C(=O)/C=C/c2ccccc2)c(O)c2ccccc21 6593072 OOYJNKMCFMHFEC-BUHFOSPRSA-N 347.414 4.403 30 40 EIEB C=CCn1c(-c2ccccc2)cnc1SCC(=O)Nc1ccccc1 44085666 YLRJNENGUKUDCO-UHFFFAOYSA-N 349.459 4.467 30 40 EIEB C[C@@H](SCc1ccccc1)C(=O)[C@H](C#N)c1nc2ccccc2[nH]1 48813310 ONLVPBRHFIBPAL-HIFRSBDPSA-N 335.432 4.061 30 40 EIEB N/C(=N/OC/C=C/c1ccccc1)c1ccc(Oc2ccccc2)nc1 58155955 JPSFPUWYUGEONJ-JXMROGBWSA-N 345.402 4.224 30 40 EIEB Cc1ccc([C@@H]2C[C@@H]2C(=O)Nc2nc(C)c(SCC#N)s2)s1 69418886 FYZNPQCCXZVKMK-MNOVXSKESA-N 349.506 4.179 30 40 EIEB Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(Br)s1 100004266 XJIUQKPTYXEISN-VGOFMYFVSA-N 325.187 4.478 30 40 EIEB Cc1ccc(C)c(C(=O)/C=C2/Nc3cc(Cl)ccc3OC2=O)c1 101355762 IMTYPLFLLYPUKE-OQLLNIDSSA-N 327.767 4.055 30 40 EIEB C=CCOC(=O)c1cccc(OCc2ccc(Br)cc2)c1 216861211 SRDBCPKELWJUOH-UHFFFAOYSA-N 347.208 4.371 30 40 EIEB CCCC[C@@](C)(OC)C(=O)Nc1ccc(O[C@@H](C)CC)cc1C#N 225800683 ACNVXHKVAQROLA-IFXJQAMLSA-N 332.444 4.269 30 40 EIEB Cc1ccc(/C=N/OC(=O)COc2ccc(Cl)cc2Cl)cc1 138522 WQEQKOCMKPFGJC-DJKKODMXSA-N 338.190 4.258 30 40 EIEB Oc1ccccc1/C=N/c1ccc(OCC(F)(F)C(F)F)cc1 221430 ZFVWPDMDQKTNOG-ZVBGSRNCSA-N 327.277 4.422 30 40 EIEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc4ccccc4n32)cc1 222556 OFNWKPNBXDOOHX-HXUWFJFHSA-N 345.402 4.067 30 40 EIEB N#CC[C@H]1c2ccccc2CCN1C(=O)Nc1ccc(Cl)cc1 1391642 JVEBKVBVIZSXGO-KRWDZBQOSA-N 325.799 4.385 30 40 EIEB COc1ccccc1/C=N/NC(=N)SC/C=C/c1ccccc1 5361781 PMUSXNXSNDTRPE-GNOZBYDYSA-N 325.437 4.000 30 40 EIEB COC1=C(C)[C@H]2C[C@H](OC)O[C@@H]3C[C@H]4CCCC[C@@]4(C)[C@@H](C1=O)[C@@]23C 5464438 RDPDNOPHAUEXBD-AWXZDAGASA-N 348.483 4.090 30 40 EIEB C=CCN(CC=C)C(=S)Nc1cc2cccnc2c2cccnc12 6416765 IHCQVDQILUCWII-UHFFFAOYSA-N 334.448 4.154 30 40 EIEB COC(=O)c1ccc(/C=C/C(=O)c2cccc(C(F)(F)F)c2)cc1 6637994 FCFULCSGWYHBPG-JXMROGBWSA-N 334.293 4.388 30 40 EIEB C=CCSc1nc2ccccc2n1Cc1nnc(-c2ccccc2)o1 6665634 HEBAEYHUXTUCHQ-UHFFFAOYSA-N 348.431 4.413 30 40 EIEB N#C[C@H](C(=O)C1c2ccccc2Oc2ccccc21)c1ccccn1 6831267 HNGNLLARLWHQII-INIZCTEOSA-N 326.355 4.196 30 40 EIEB O=C1Nc2ccc(Br)cc2/C1=N/c1cccc(Cl)c1 13856138 HJIZUUGAFLJVDR-UHFFFAOYSA-N 335.588 4.175 30 40 EIEB Cc1nc2n(n1)[C@@H](c1cccc3ccccc13)C1=C(C[C@@H](C)CC1=O)N2 19959736 ROCXNOGCIVPNEJ-ODXCJYRJSA-N 344.418 4.008 30 40 EIEB C=CC[C@@]1(c2ccc([N+](=O)[O-])cc2)SC=C(C(=O)OCC)S1 24494814 XERRXJOKSWQGLT-OAHLLOKOSA-N 337.422 4.208 30 40 EIEB O=C(C(C(=O)c1ccccc1)=C1SCCS1)c1ccccc1 29242506 XILIJTODMPBTMA-UHFFFAOYSA-N 326.442 4.444 30 40 EIEB C[C@@H](NC(=O)N1CCC(C#N)CC1)c1cc(F)c(Cl)cc1Cl 58217722 LACSVIQBPSSIJX-SECBINFHSA-N 344.217 4.139 30 40 EIEB CSc1ccc(CO/N=C(/N)c2cccc(C(F)(F)F)c2)cc1 89493874 UOPGKQDZDGHUAO-UHFFFAOYSA-N 340.370 4.264 30 40 EIEB C[C@H](CC#N)N(C)C(=O)Nc1ccc(Oc2ccc(CC#N)cc2)cc1 95409906 WXPXJOKLPSSJKJ-OAHLLOKOSA-N 348.406 4.311 30 40 EIEB CCOc1ccc(NC(=O)C2(OCC)CCCCCC2)cc1C#N 225830675 LWIKLTXWZGHOCQ-UHFFFAOYSA-N 330.428 4.025 30 40 EIEB C=CCN1C(=O)/C(=C/c2ccccc2O[C@@H](C)CC)SC1=S 409329631 GTOCRLOLWCPNKL-CMHHUMAZSA-N 333.478 4.251 30 40 EIEB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(CC#N)cc1 37227 CAAPHPPWTOJOHS-NSHDSACASA-N 349.217 4.465 30 40 EIEB CCN(CC)c1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 6297127 ACQFLBIDLKXUAL-SSDVNMTOSA-N 336.361 4.393 30 40 EIEB CCc1cccc2c(C#N)cn(CC(=O)Nc3ccc(C)c(C)c3)c12 6945225 VXQLDHHNINKYHC-UHFFFAOYSA-N 331.419 4.331 30 40 EIEB CCC(=O)C1=C(Nc2ccc(OC)cc2)C[C@H](c2ccccc2)CC1=O 8773289 HAVWZLVEMPJTIP-INIZCTEOSA-N 349.430 4.487 30 40 EIEB C=C(C)CNC(=S)Nc1ccc(N2CCCCC2)c2ccncc12 10941763 KEJJSZMWCHNQFI-UHFFFAOYSA-N 340.496 4.088 30 40 EIEB C=CCOc1ccc(NC(=O)[C@@H](CC)Oc2ccc(C)cc2)cc1 14039209 IDSQXWNZSWXOCM-LJQANCHMSA-N 325.408 4.356 30 40 EIEB C=CCn1c(-c2ccccc2)nn(CN2CCCCCC2)c1=S 20161219 HWQCJEAWFLFNLI-UHFFFAOYSA-N 328.485 4.101 30 40 EIEB CC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cc(F)cc(F)c1 20797139 ODSMTXHTCIKIOT-SFHVURJKSA-N 339.345 4.192 30 40 EIEB CCCc1noc2nc(C3CC3)cc(C(=O)Nc3ccc(C#N)cc3)c12 40128406 RVUXTAZXZRIUPO-UHFFFAOYSA-N 346.390 4.177 30 40 EIEB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1CCCCC#N)OCCO3 60332666 GNWDBEPNQDGHPF-MRXNPFEDSA-N 340.467 4.340 30 40 EIEB N#CCCN(C(=O)Nc1ccc(Oc2ccc(C#N)cc2)cc1)C1CC1 71920239 LHVFSRTYOLJAIV-UHFFFAOYSA-N 346.390 4.261 30 40 EIEB N#CCc1ccc(NC(=O)N2CCSC3(CCCCC3)C2)cc1 79779763 LPRGKDODYZHWIN-UHFFFAOYSA-N 329.469 4.036 30 40 EIEB CN1C(=O)/C(=C/c2c[nH]c3ccccc23)S/C1=N/c1ccccc1 101508774 KYIDOSWAMZZMBZ-BBNBJWFKSA-N 333.416 4.402 30 40 EIEB O=C(/C=C(/Nc1ccccn1)C(=O)c1ccccc1)c1ccccc1 103640171 PJNLKGLYAGLKLJ-OBGWFSINSA-N 328.371 4.143 30 40 EIEB CNc1ccccc(C(=O)/C=C/c2c(Cl)cccc2Cl)c1=O 5741798 CIVZJCNZWGTDAO-MDZDMXLPSA-N 334.202 4.291 30 40 EIEB CC(C)N(C(=O)COc1ccc(C#N)cc1Cl)c1ccccc1 7855766 DCJBZMIRXLJGGD-UHFFFAOYSA-N 328.799 4.032 30 40 EIEB C=CCn1c(C)cc(-c2csc(NC(=O)c3cccnc3)n2)c1C 10255389 TZIGZYMMBHPAKM-UHFFFAOYSA-N 338.436 4.062 30 40 EIEB COc1ccc(OC)c([C@@H]2CCCN2Cc2cc(C#N)ccc2F)c1 11436418 CIZQFEFSZJSMQS-IBGZPJMESA-N 340.398 4.052 30 40 EIEB N#Cc1ccc(NC(=O)c2ccccc2SC[C@H]2CCCO2)cc1 19309788 HYNZBNYIFXTQFR-MRXNPFEDSA-N 338.432 4.082 30 40 EIEB C=C(C)CNC(=S)N1CC=C(c2c[nH]c3c(CC)cccc23)CC1 83827725 LQLBOQHRMSWZPG-UHFFFAOYSA-N 339.508 4.270 30 40 EIEB C[C@@H]1CC(C)(C)N2C(=O)/C(=N/c3ccc4c(c3)OCO4)c3cccc1c32 100417569 OGJCKFDWRAVTEV-JZECQHRXSA-N 348.402 4.169 30 40 EIEB CCOc1ccc(/N=c2\cc(C)c(C#N)c3[nH]c4ccccc4n23)cc1 102491821 SFIZZSAADOPSHE-BSYVCWPDSA-N 342.402 4.232 30 40 EIEB C=CCNC(=S)Nc1ccc(Sc2ccc(Cl)cc2)nc1 223920506 LAEWOVJSFFFKNU-UHFFFAOYSA-N 335.885 4.359 30 40 EIEB C=CCOc1ccc(C(=O)Nc2ccc(OCC)cc2)cc1OCC 408530755 KGNXGMSEUNIGQV-UHFFFAOYSA-N 341.407 4.301 30 40 EIEB C#CCCCCCC(=O)N(Cc1ccccc1)c1ccc(C#N)cn1 585125189 JUUBAYSZSGWCBB-UHFFFAOYSA-N 331.419 4.070 30 40 EIEB Cc1ccc2c(c1)c1ncnc3sc4cc(C#N)c(C#N)cc4n2c31 94841 PHUFWLFLKBXDEN-UHFFFAOYSA-N 339.383 4.302 30 40 EIEB C[P@](=O)(O)[C@@H](c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F 4119561 RWLFWCSRVOCWFZ-QMMMGPOBSA-N 338.159 4.461 30 40 EIEB Cc1sc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCC3)c(C#N)c1C 28227420 CVGYSXUQENLXMR-GFCCVEGCSA-N 340.448 4.131 30 40 EIEB COc1ccc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)cc1OC 34954396 ASFCWRAGDKAFKP-UHFFFAOYSA-N 345.402 4.195 30 40 EIEB CSc1ccsc1C(=O)N[C@](C)(C#N)CCc1ccccc1 89895684 AKEKLJWRPZEPCT-KRWDZBQOSA-N 330.478 4.115 30 40 EIEB N#Cc1cccc(OCCCN2CCCn3c(cc4ccccc43)C2)c1 553982864 GVLVPMNPKPWLLN-UHFFFAOYSA-N 345.446 4.188 30 40 EIEB CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@H]2c1ccc(C(F)(F)F)cc1 1422988 HCPONFOALFDDNU-LBPRGKRZSA-N 338.325 4.379 30 40 EIEB COc1ccc(/C=N/Nc2ccc(Cl)c(Cl)c2)cc1OC 4929123 QCJXIRCEIFQLPB-GIJQJNRQSA-N 325.195 4.457 30 40 EIEB CC(C)=CC[S@@](=O)c1ccccc1NC1=CC(=O)CC(C)(C)C1 5498675 MJXQYWZMGCBKDH-QHCPKHFHSA-N 331.481 4.445 30 40 EIEB N#C[C@@]1(c2nc3ccccc3s2)Cc2c(F)cccc2N2CCC[C@@H]21 6347147 XRLHFAJLQSUKJX-QUCCMNQESA-N 349.434 4.422 30 40 EIEB COc1ccc2cc([C@H](C)C(=O)Nc3cccc(C#N)c3)ccc2c1 11372174 ZOMQNXGBDSQEBB-AWEZNQCLSA-N 330.387 4.462 30 40 EIEB C=CCOc1ccc(NC(=O)CSCc2ccc(F)cc2)cc1 20488682 RTLOHJVXVJEJHX-UHFFFAOYSA-N 331.412 4.262 30 40 EIEB C=CCSc1ccccc1NC(=O)c1[nH]c(C)c(C(C)=O)c1C 32738256 BNLDULPJQXHRFF-UHFFFAOYSA-N 328.437 4.365 30 40 EIEB COC(=O)c1nc(N/N=C\c2ccccc2)sc1-c1ccccc1 33725830 AMBNLDQCSZCLKT-UNOMPAQXSA-N 337.404 4.043 30 40 EIEB C#CCOC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 58818761 KRWMIGQMOGHYJT-PFONDFGASA-N 343.382 4.495 30 40 EIEB CCCOc1ccc(NC(=O)[C@@]2(OCC)CCC[C@H](C)C2)c(C#N)c1 225832929 IECJIZAUJFMQHC-MGPUTAFESA-N 344.455 4.271 30 40 EIEB COc1ccc2nccc(N3CCC(C#N)(c4ccccc4)CC3)c2c1 2086882021 XJBWJZMVMSYTHI-UHFFFAOYSA-N 343.430 4.305 30 40 EIEB CC(C)(C)N1/C(=N/c2ccccc2)SC[C@]1(O)c1ccccc1 230398 RSAFIXKQPMOCJT-BWHWTHMTSA-N 326.465 4.367 30 40 EIEB C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3o2)c1C 3503800 VDZYKTVXIQGYID-UHFFFAOYSA-N 326.421 4.407 30 40 EIEB Cc1ccc(/N=C2/S/C(=C\c3ccc(O)cc3)C(=O)N2C)cc1C 4547427 KAZIWKTZZNYDGY-GDOHLEIWSA-N 338.432 4.243 30 40 EIEB COc1ccc(/C=N/Nc2ccc(C)c(Cl)c2)c(OC)c1OC 5163491 VSVODWXHARLPQG-VXLYETTFSA-N 334.803 4.120 30 40 EIEB C1CCN/C(=N/c2nnc(C34CC5CC(CC(C5)C3)C4)s2)CC1 7159900 NFLIXPAZCJFKAG-UHFFFAOYSA-N 330.501 4.200 30 40 EIEB CCCCCCCNC(=O)C(=O)Nc1ccc(Cl)cc1Cl 408706799 DLUSEIGFYZLGCR-UHFFFAOYSA-N 331.243 4.019 30 40 EIEB C=CCOc1cc2c(cc1[C@H](C)c1ccc(OC)c(OC)c1)OCO2 1582753 PNFILQBNPKWFFI-CYBMUJFWSA-N 342.391 4.149 30 40 EIEB CCc1ccc2nc(NC(=O)c3ccc(/C=N/OC)cc3)sc2c1 2617447 CKQFLHGNMIGFEE-YBFXNURJSA-N 339.420 4.091 30 40 EIEB N#CCC[C@H](C#N)CSc1nc(-c2ccco2)nc2ccccc12 12902859 FDRGAGORUCTYMD-CYBMUJFWSA-N 334.404 4.425 30 40 EIEB C=CCOc1ccc(C(=O)Nc2ccc(OCC)c3ncccc23)cc1 32593289 LPOFSLOHELUKOK-UHFFFAOYSA-N 348.402 4.451 30 40 EIEB C/C(=N\N=c1\sc2ccccc2n1C)c1ccc(OC(F)F)cc1 96688269 OPSTYMOWRKQTAE-OYBAPSEUSA-N 347.390 4.166 30 40 EIEB N#CC1(/N=C\c2ccc3c(c2)OCO3)c2ccccc2-c2ccccc21 104109069 JUWIAASIFXSQAO-MSXFZWOLSA-N 338.366 4.282 30 40 EIEB CCOc1ccc(NC(=O)C(CC(C)C)(CC(C)C)OC)c(C#N)c1 225798766 CSNDSJZSAIOABI-UHFFFAOYSA-N 346.471 4.373 30 40 EIEB CCCCCCCCCCNC(=O)C(=O)Nc1ccc(F)cc1C 408707970 UCRARSGWBNQYSM-UHFFFAOYSA-N 336.451 4.330 30 40 EIEB C/C(Cl)=C/C[N+]1(CC#Cc2cccc3ccccc23)CCOCC1 353232 BTVIVARCTBQDLL-WQRHYEAKSA-N 340.874 4.181 30 40 EIEB O=C(/C=C/c1cccs1)c1ccc(I)cc1 5156278 AUFXPMODKSMAMW-BQYQJAHWSA-N 340.185 4.249 30 40 EIEB CSc1ccc2nc(NC(=O)c3ccc(C#N)cc3)sc2c1 5299107 ZTEXPPGZPFWNOL-UHFFFAOYSA-N 325.418 4.142 30 40 EIEB Cc1ccc(C[C@H](C#N)Sc2nc3ccccc3n2CCC#N)cc1 6589001 UFORPTQSLCMRDX-QGZVFWFLSA-N 346.459 4.485 30 40 EIEB Clc1cc2c(cc1/C=N/Nc1nc3ccccc3s1)OCO2 9310712 AHKZATBDWCTLEE-REZTVBANSA-N 331.784 4.124 30 40 EIEB Cc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N/c1ccc(O)cc1 12406346 BWMZYJIGHXDPMT-OFLRGPKASA-N 334.419 4.454 30 40 EIEB CCN(/N=C/c1c(O)ccc2ccccc12)c1nc2ccccc2[nH]1 4149809 GCZGTTMSGNRQKN-FYJGNVAPSA-N 330.391 4.282 30 40 EIEB O=C(/C=C/c1ccc(F)c(Br)c1)c1ccc2c(c1)OCO2 5129200 KBIUZHJGLPLTFV-GORDUTHDSA-N 349.155 4.213 30 40 EIEB O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccccc2N2CCCC2)c1O 6615558 WAKFQRCVKLKPNR-YBFXNURJSA-N 345.786 4.305 30 40 EIEB N#Cc1ccc(C(=O)[C@@H](C#N)c2nc(-c3ccc(F)cc3)cs2)cc1 6934034 UPVGIYBCAJPJMY-MRXNPFEDSA-N 347.374 4.311 30 40 EIEB COc1ccc(/C=C2\S/C(=N\c3cccc(C)c3C)NC2=O)cc1 12032524 ZJAJKZIXGLBIBU-BOPFTXTBSA-N 338.432 4.204 30 40 EIEB C=CCOc1cccc(NC(=O)CSCc2ccc(F)cc2)c1 20488441 HLRIGBYNEMHXHH-UHFFFAOYSA-N 331.412 4.262 30 40 EIEB Cc1ccc(NC(=O)c2ccc(C#Cc3ccccc3)cc2)c(O)c1 24958874 VLQWGKLCXRTIOH-UHFFFAOYSA-N 327.383 4.353 30 40 EIEB COc1ccc(/C=C/C(=O)c2ccc(NC(=O)NC(C)C)cc2)cc1 32831763 JDNYYPDDVBIJAE-AWNIVKPZSA-N 338.407 4.121 30 40 EIEB C[C@@H](Oc1ccc(/C=N/c2cccc(Br)c2)cc1)C(=O)O 39557344 WATURTGCCMDDEW-VDCVXVNISA-N 348.196 4.052 30 40 EIEB C=CCCO[C@H](C)C(=O)Nc1nc(-c2ccc(C)cc2C)cs1 57985321 FIRFRESGCAXIQP-CQSZACIVSA-N 330.453 4.347 30 40 EIEB Cc1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1[N+](=O)[O-] 267658 YUHBRHMBDPXBNP-VXLYETTFSA-N 325.393 4.466 30 40 EIEB S=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(N2CCCC2)cc1 5927529 DOUULPWMYHJZPD-XSFVSMFZSA-N 349.463 4.090 30 40 EIEB Cc1ccc(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cn3)c2C)cc1 13136650 PGAJZCMWOLHAGZ-NHDPSOOVSA-N 349.394 4.152 30 40 EIEB COc1cc(/C=C/C(=O)c2c(C)[nH]c3ccccc23)ccc1OCC#N 24567190 VYTILYBPNJXWQQ-VQHVLOKHSA-N 346.386 4.283 30 40 EIEB COc1cccc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)c1OC 34954270 CIAMORLLOMDIAG-UHFFFAOYSA-N 345.402 4.195 30 40 EIEB C/C(=N/NC(=S)N(C)C1CCCCC1)c1ccc2ccccc2n1 104227406 MZHYFJVWHBKWDJ-STZFKDTASA-N 340.496 4.098 30 40 EIEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(Cl)cc3)C2=O)s1 137096068 YOVYMTKQMXOZJM-LNYDFZRASA-N 349.868 4.172 30 40 EIEB N#CCc1ccc(NC(=S)NCCSC2CCCCC2)cc1 225357263 FAIHQCAKTTXZAV-UHFFFAOYSA-N 333.526 4.105 30 40 EIEB C=CCOc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 408563723 OMJNZWMWJRRTFJ-UHFFFAOYSA-N 332.743 4.065 30 40 EIEB COc1ccc(/C=C/C(=O)c2cc(C)ccc2O)cc1Br 4393130 YYQPJPPLVUSHNO-QPJJXVBHSA-N 347.208 4.368 30 40 EIEB C[C@H](C#N)Sc1nnc(Nc2ccccc2C(F)(F)F)s1 7309921 FTWWBISVJPMVKP-SSDOTTSWSA-N 330.360 4.305 30 40 EIEB Cc1sc(NC(=S)NC(=O)c2cccc(Cl)c2)c(C#N)c1C 9140930 IUMGZOPXIFYGGW-UHFFFAOYSA-N 349.868 4.017 30 40 EIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNC4CCCCC4)[C@H]3C[C@@H]12 12660112 BLORDSDBDWOJGA-WVXKDWSHSA-N 331.500 4.223 30 40 EIEB biogenic CC(C)[C@@H](NCC(=O)NCCC#N)c1ccc(C2CCCCC2)cc1 22011510 WKPVKDLCYJJORS-OAQYLSRUSA-N 341.499 4.051 30 40 EIEB CC(C)OCCCNc1oc([C@@H]2C[C@@H]2c2ccccc2)nc1C#N 96346451 BQNVNLGDIVYEEB-HZPDHXFCSA-N 325.412 4.044 30 40 EIEB COc1ccc2c(c1)CC/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)C2=O 96792321 BDINKXUYIXFMKG-MDWZMJQESA-N 343.766 4.469 30 40 EIEB Cc1ccc(-c2cc(CNc3ccc(F)cc3OCC#N)on2)cc1 150777115 WBUZGTDGHOPZLO-UHFFFAOYSA-N 337.354 4.304 30 40 EIEB CC[C@@H](C)Oc1ccccc1/C=N/NC(=S)Nc1ccccc1 408600496 BUBYWFLYUFVSDR-NFECSFHCSA-N 327.453 4.184 30 40 EIEB N#CCN(C(=O)C[C@]12CCCC[C@@H]1C2(F)F)c1ccc(Cl)cc1 598846152 UEMYTSAFPIKIKA-GOEBONIOSA-N 338.785 4.412 30 40 EIEB Cc1ccccc1Cn1ccc(N/C=C/C(=O)c2ccc(F)cc2)n1 2794251 VKYKHOBRQZIQTG-ZRDIBKRKSA-N 335.382 4.187 30 40 EIEB O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1ccc(F)cc1 5003023 HYEJGWAIPMGSGX-NTEUORMPSA-N 332.787 4.371 30 40 EIEB N#Cc1ccc(NC(=O)c2ccc(Br)s2)cc1Cl 12949653 IFBZURJQDRGCTN-UHFFFAOYSA-N 341.617 4.288 30 40 EIEB COc1ccccc1/C=C1/S/C(=N/c2ccccc2Cl)NC1=O 15011783 KFHPWPVHEFLMIH-XNTDXEJSSA-N 344.823 4.240 30 40 EIEB N#Cc1ccccc1S(=O)(=O)Nc1ccccc1-c1ccccc1 16147427 WWYFTKDTAQUSHP-UHFFFAOYSA-N 334.400 4.026 30 40 EIEB C=CCOc1cccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c1 20493658 WCMVOPUIXFSJHB-CYBMUJFWSA-N 331.799 4.311 30 40 EIEB COC(=O)c1ccc(/N=C/c2ccc(N3CCCC3)o2)cc1Cl 59138692 WEYLMOZQSQPOFI-YBFXNURJSA-N 332.787 4.070 30 40 EIEB C[C@H](N/C=C/C(=O)c1ccc(Br)cc1)c1ccccc1 101063786 MJQHYOMFEUPBSJ-YLSINNKHSA-N 330.225 4.496 30 40 EIEB COc1ccccc1[C@H](C#N)N1CCC(c2ccc(Cl)cc2)=N1 1443653 UVZWNWMOHCTNTA-KRWDZBQOSA-N 325.799 4.023 30 40 EIEB Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 1959777 VPDAYLSTMOPQRB-ZDUSSCGKSA-N 340.448 4.071 30 40 EIEB C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@]1(C)CC=CC[C@H]1C 4692210 JGUDAPATALHZEI-PQEGRBMLSA-N 332.360 4.283 30 40 EIEB CCOc1ccc(/C=N/N=c2/[nH]c(-c3ccccc3)c(C)s2)cc1 5953570 YQPMDQSTIXHPGY-DEDYPNTBSA-N 337.448 4.385 30 40 EIEB Cc1ccccc1OCc1ccc(-c2nc(C#N)c(NC3CC3)o2)o1 8844550 QNUSDSAYNKVSRB-UHFFFAOYSA-N 335.363 4.268 30 40 EIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCCC(C)(C)C4)[C@H]3C[C@@H]12 12656541 MLRUBSJPPLKCGA-GPUAKUCWSA-N 345.527 4.423 30 40 EIEB biogenic Clc1ccc(/N=C(\c2ccccc2)N2CCOCC2)cc1Cl 57470441 XIGRAOLFFCSXTG-LVZFUZTISA-N 335.234 4.404 30 40 EIEB C=CCN(Cc1ccc(Cl)s1)S(=O)(=O)CC1CCCCC1 72230410 IQFPZQMHQVZNFA-UHFFFAOYSA-N 347.933 4.300 30 40 EIEB C[C@H]1CN(C(=O)Nc2ccccc2)/C(=N/Cc2ccccc2)S1 102707866 DOJPZIRLFVWAKI-JGWKNBOWSA-N 325.437 4.212 30 40 EIEB O=[N+]([O-])c1cccc(N/N=C2/CCCc3[nH]c4ccc(F)cc4c32)c1 103082113 HXTUEQISGUTLJB-XLNRJJMWSA-N 338.342 4.368 30 40 EIEB C[C@@H](Oc1cccc2c1CCCC2)C(=O)Nc1ccc(CC#N)cc1 222866305 NZZKWQGCWFZBON-OAHLLOKOSA-N 334.419 4.037 30 40 EIEB COc1cccc(/C=N/c2cc(Cl)ccc2C)c1O[C@H](C)C(=O)O 409229728 UGBOAQPCQNOVNX-HMASQMOLSA-N 347.798 4.260 30 40 EIEB O=C(O)/C(Cl)=C(Cl)/C=N/Nc1ccc(Cl)cc1Cl 153184 SBSRULZLMIEKQJ-XGFGJNLOSA-N 327.982 4.165 30 40 EIEB CCn1c(C(=O)Nc2sc3c(c2C#N)CCC3)cc2ccccc21 58030181 BTHBQDGJCLUQIL-UHFFFAOYSA-N 335.432 4.335 30 40 EIEB O=C1Nc2ccc(Cl)cc2/C1=N/c1cc(Cl)c(O)c(Cl)c1 77024209 XOIWJYFGBIXWQS-UHFFFAOYSA-N 341.581 4.425 30 40 EIEB O=C1C=C(N2N=C(c3ccccc3)C[C@H]2c2ccccc2O)CCC1 80325298 DKCBQCWNDPKETA-FQEVSTJZSA-N 332.403 4.180 30 40 EIEB C[C@@H](CC#N)N(C)C(=O)Nc1ccc(Oc2ccc(CC#N)cc2)cc1 95409905 WXPXJOKLPSSJKJ-HNNXBMFYSA-N 348.406 4.311 30 40 EIEB CC(C)N1C(=O)/C(=C\c2ccccc2O)S/C1=N/c1ccccc1 102238681 YFSSEVSZKLKLQY-KFBYJWCXSA-N 338.432 4.405 30 40 EIEB Cn1c(C(=O)[C@H](C#N)C(=O)c2cccc(Cl)c2)cc2ccccc21 103590568 JMRFZXJTLPUIGX-OAHLLOKOSA-N 336.778 4.037 30 40 EIEB CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@]3(CO3)[C@]12C 118936484 DMBVXBMOYFKSNG-VUIPWDCGSA-N 342.479 4.102 30 40 EIEB CC[C@@H](C)Oc1ccc(NC(=O)C2(OC)CCCCCC2)c(C#N)c1 225806686 SGDWKSJMRSBFLH-OAHLLOKOSA-N 344.455 4.413 30 40 EIEB CCCCCCCCCCN1C(=O)[C@H](C(=O)O)C(=O)c2ccccc21 3022468 WWJUPWFGYFHABY-QGZVFWFLSA-N 345.439 4.057 30 40 EIEB CN(C)/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1 6176753 DBQLBUQNUPOTHI-VXLYETTFSA-N 337.206 4.108 30 40 EIEB N#Cc1ccc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1Cl 6224827 YVNFIXZEARATTI-UHFFFAOYSA-N 338.716 4.412 30 40 EIEB COCc1cc(/C=C/C(=O)c2cccc(OC(F)F)c2)ccc1OC 6640928 HCZJAGXFDRTENT-SOFGYWHQSA-N 348.345 4.339 30 40 EIEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(-c2nccs2)cc1 12976219 HOPGYDDTRWOLBI-ZDUSSCGKSA-N 349.415 4.088 30 40 EIEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3onc(C)c32)cc1 13735285 BNLBUXDBQSTDRZ-KRWDZBQOSA-N 338.407 4.192 30 40 EIEB CC(C)N(Cc1nnc(-c2ccccc2)o1)Cc1ccccc1C#N 40473952 WSPZZJTXVAYIBP-UHFFFAOYSA-N 332.407 4.019 30 40 EIEB CCOc1ccc2ccccc2c1/C=N\OCC(=O)Nc1ccccc1 108986827 CIUTXODFXZWFGQ-HMAPJEAMSA-N 348.402 4.228 30 40 EIEB CCOc1cc(C)c(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1C(C)C 408845591 GQKJDYJOSBQPKB-JMIUGGIZSA-N 342.399 4.266 30 40 EIEB N#Cc1ccc(C2(NC(=O)CC3CCC(F)(F)CC3)CCC2)cc1 600085493 MHMUKMQIBPXVOK-UHFFFAOYSA-N 332.394 4.269 30 40 EIEB C=CCn1c(SCCC(C)C)nc2sc3c(c2c1=O)CCC3 2217546 XRKHMKMVZQLBGT-UHFFFAOYSA-N 334.510 4.271 30 40 EIEB CCCCNC(=S)N/N=C/c1ccc(Oc2ccccc2)cc1 3280298 QWQFLRNEDMIVRL-XSFVSMFZSA-N 327.453 4.077 30 40 EIEB C[C@H](Oc1ccccc1C#N)C(=O)Nc1cc(Cl)cc(Cl)c1 3445122 JIABRCHEGFOEAH-JTQLQIEISA-N 335.190 4.271 30 40 EIEB N#CC1(C#N)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccccc1 4182988 YYDXDXFJSIRKMC-WUCQLZOISA-N 330.431 4.219 30 40 EIEB CC1CCN(c2oc(COc3cccc(Cl)c3)nc2C#N)CC1 4268536 NTBHSMAHACNTNM-UHFFFAOYSA-N 331.803 4.015 30 40 EIEB Cc1cc(C)c2c(c1)/C(=N/Nc1nc(-c3ccccc3)cs1)C(=O)N2 4695847 YYEKVALETQMOPM-UHFFFAOYSA-N 348.431 4.195 30 40 EIEB C=C(C)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 5541916 YQUSIRHQOLIAPY-UHFFFAOYSA-N 335.856 4.420 30 40 EIEB CCn1c(SCCCC#N)nc2scc(-c3ccco3)c2c1=O 8981267 JEAPPMMKTRJCNE-UHFFFAOYSA-N 345.449 4.134 30 40 EIEB N#Cc1c(CSc2nc(-c3ccccc3F)n[nH]2)cn2ccccc12 14042680 IENRPWYAMKGXCM-UHFFFAOYSA-N 349.394 4.027 30 40 EIEB Oc1ccc(Br)cc1/C=N/CCc1ccc(Cl)cc1 57411974 DAERCBFHLJTUBK-VCHYOVAHSA-N 338.632 4.470 30 40 EIEB COc1ccc2[nH]cc(C3=CCN(c4cccc(F)c4C#N)CC3)c2c1 58411409 JYBHDXRBHYZZCU-UHFFFAOYSA-N 347.393 4.481 30 40 EIEB Cc1nnc([C@@H](C)Nc2ccc(Oc3ccccc3C#N)c(F)c2)o1 76084483 FYRSALJFXVGUGG-LLVKDONJSA-N 338.342 4.354 30 40 EIEB Cc1nnc([C@@H](C)Nc2cccc(COc3ccc(CC#N)cc3)c2)o1 79029638 RHZZVCPQOODXFP-CQSZACIVSA-N 348.406 4.196 30 40 EIEB Cc1ccc(C(=O)[C@H](C#N)C(=O)c2cccc(C(F)(F)F)c2)s1 102763738 NQZWDGCDHJJECM-GFCCVEGCSA-N 337.322 4.281 30 40 EIEB CCCCOc1ccc(NC(=O)[C@@](C)(CC)OCCC)cc1C#N 225839268 BTGAXZNXGRGBPJ-LJQANCHMSA-N 332.444 4.271 30 40 EIEB Cc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc4ccccc4n32)cc1 544887 ZFXNTLKCXQKRCX-FQEVSTJZSA-N 329.403 4.367 30 40 EIEB CC(C)(C)c1ccc(-c2nc(C#N)c(NC[C@H]3CCCO3)o2)cc1 546835 VDGMHHMOMROGMV-OAHLLOKOSA-N 325.412 4.102 30 40 EIEB [O-]/[N+](=C/c1ccccc1)c1ccccc1-n1nncc1-c1ccccc1 3206849 OCBNTVKUSLSSJY-LFVJCYFKSA-N 340.386 4.195 30 40 EIEB Cc1ccc(/C=N/Nc2cc(C)nc(NCc3ccccc3)n2)cc1 4812263 CXDSOCHVMVPCDW-HYARGMPZSA-N 331.423 4.152 30 40 EIEB CCOc1ccc(-c2cs/c(=N\N=C\c3ccc(F)cc3)[nH]2)cc1 6207756 MMJKEYNTPYAYSC-RGVLZGJSSA-N 341.411 4.216 30 40 EIEB Cc1nc(C#N)c(N/N=C/c2ccc(-c3ccccc3Cl)o2)o1 6479705 DLNITHWMDVUMCA-DJKKODMXSA-N 326.743 4.214 30 40 EIEB COc1cc(OC)c(OC)cc1/C=N/Nc1ccc(C)c(Cl)c1 6674072 ZVXBMOOCLDJLRG-VXLYETTFSA-N 334.803 4.120 30 40 EIEB C#CCOC(=O)/C=C/c1ccc(OCc2cccc(F)c2)c(Cl)c1 216889190 XCPKIKOUMXGONW-VQHVLOKHSA-N 344.769 4.248 30 40 EIEB CCCOC1(C(=O)Nc2ccc(OC(C)C)cc2C#N)CCCC1 225850763 FWNVXLGMSFQOIN-UHFFFAOYSA-N 330.428 4.023 30 40 EIEB COc1ccc2ccc(OC)c(/C=N/OCc3ccccc3C#N)c2c1 408595239 LMODUEUWKXBKOV-YDZHTSKRSA-N 346.386 4.279 30 40 EIEB C=CCN1C(=O)/C(=C/c2ccccc2OCC(C)C)SC1=S 408600108 USVWVBRYRWXSOT-GDNBJRDFSA-N 333.478 4.109 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C/c2ccccc2OCc2ccccc2)nc1 408900858 YDIVLMXIEYDSBT-CIAFOILYSA-N 348.362 4.015 30 40 EIEB COC(=O)c1ccc(/N=C/c2cccn2-c2ccc(N(C)C)cc2)cc1 408952804 MYRJQOJNSFOOJZ-PXLXIMEGSA-N 347.418 4.081 30 40 EIEB Cn1c(SCc2cccc(C#N)c2)nnc1-c1ccc(Cl)cc1 4287214 VWHSFQRYTVEMAH-UHFFFAOYSA-N 340.839 4.299 30 40 EIEB CSc1ccc([C@H]2C3=C(CCCC3=O)Nc3onc(C)c32)cc1 6936965 IJQGLEWCGIWINC-MRXNPFEDSA-N 326.421 4.269 30 40 EIEB C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(Br)s1 7983384 HJZVRMYBZZZQIF-CQSZACIVSA-N 349.253 4.263 30 40 EIEB N#Cc1ccsc1NC(=O)Cc1csc(-c2cccc(F)c2)n1 7988068 PPCPYOVONUYKJQ-UHFFFAOYSA-N 343.408 4.064 30 40 EIEB C=CCOc1ccc(NC(=O)COc2ccc(C(C)C)cc2)cc1 8104196 ANEAWJYKDLHFDD-UHFFFAOYSA-N 325.408 4.392 30 40 EIEB CCOc1ccc(N/C(=N/C#N)SCc2cccc(F)c2)cc1 13563117 ZJLSXYHDMJKUNR-UHFFFAOYSA-N 329.400 4.407 30 40 EIEB C=CCOc1ccc([C@@H]2NC(=S)NC3=C2CCc2ccccc23)cc1 13635832 PDXATFCCJICAGR-IBGZPJMESA-N 348.471 4.128 30 40 EIEB CCc1ccc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)cc1 13942034 XHRUDPNKJJBSIW-QNGOZBTKSA-N 327.859 4.059 30 40 EIEB C[C@H](CC#N)Sc1ccccc1NC(=O)NCc1cccs1 66956098 JWYPESWLEVXTHB-GFCCVEGCSA-N 331.466 4.464 30 40 EIEB C[C@H](NC(=O)N(CCC(F)(F)F)C1CCC1)c1ccc(C#N)cc1 84636399 ASPOYWBGTCKZOQ-LBPRGKRZSA-N 339.361 4.136 30 40 EIEB COc1ccc(/N=C\c2cc(C)n(NC(=O)c3ccccc3)c2C)cc1 409212031 PFMITURFANZJOO-HMAPJEAMSA-N 347.418 4.248 30 40 EIEB COc1ccc([C@@]2(C#N)CCc3c([nH]c4ccccc34)C2)cc1OC 186789 BLUPUXFRAOZHHQ-NRFANRHFSA-N 332.403 4.135 30 40 EIEB Clc1ccc(N/N=C/c2c3ccccc3nc3ccccc23)nn1 4811926 ZOSSSWONKKZDHL-RGVLZGJSSA-N 333.782 4.277 30 40 EIEB C[C@@H]1CCCc2c(-c3ccc(N(C)C)cc3)c(C#N)c(N)c(C#N)c21 16609131 FMKDUVRVSVOQOZ-CYBMUJFWSA-N 330.435 4.185 30 40 EIEB OCC/N=C1/c2cc(Cl)ccc2-c2c(Cl)cc(Cl)cc21 16979302 PXKFIQUEJKRXQB-CYVLTUHYSA-N 326.610 4.457 30 40 EIEB COc1ccc(/C=N\Nc2ccnc3cc(Cl)ccc23)cc1OC 33926592 OFGHMRJNOMPCMP-NHDPSOOVSA-N 341.798 4.351 30 40 EIEB N#CCCSc1ccccc1-n1c(=S)[nH]c2ccccc2c1=O 95944760 FILJCIBWQWJEFL-UHFFFAOYSA-N 339.445 4.054 30 40 EIEB COc1ccc(/C=C2/CSc3ccc(Cl)cc3C2=O)cc1O 96930488 SGDAHIMQUIGLDU-WDZFZDKYSA-N 332.808 4.426 30 40 EIEB C=C(C)COc1cccc(C(=O)NCCSCc2ccccc2)c1 219777518 JSWNYCLWZHYQOM-UHFFFAOYSA-N 341.476 4.305 30 40 EIEB C=C(C)COc1cccc(C(=O)NCCSC2CCCCC2)c1 219779846 NYHVHSDPVGDAKF-UHFFFAOYSA-N 333.497 4.437 30 40 EIEB C[C@H](CCC#N)Sc1nnc(-c2cccs2)n1Cc1ccco1 252493131 MZVJCVZJNRUFIF-GFCCVEGCSA-N 344.465 4.432 30 40 EIEB N#CC1CCC(CNC(=O)Nc2ccc(CC(F)(F)F)cc2)CC1 390835726 WFJLFVKNDXHUIS-UHFFFAOYSA-N 339.361 4.243 30 40 EIEB O=[N+]([O-])c1ccc(/C=N/c2c(-c3ccco3)nc3ccccn23)cc1 408721800 YZGOMWDCWQLEQP-XDHOZWIPSA-N 332.319 4.253 30 40 EIEB C=CCOc1ccccc1/C=C1\SC(=S)N(C(C)(C)C)C1=O 5371415 AQPKXFVGDOBZSK-KAMYIIQDSA-N 333.478 4.251 30 40 EIEB O=C1CCCC2=C1[C@H](c1ccncc1)c1c(ccc3ncccc13)N2 12375233 AYSPYVHHXPNIKX-LJQANCHMSA-N 327.387 4.194 30 40 EIEB COc1ccc(/N=C2/S/C(=C\c3ccc(C)s3)C(=O)N2C)cc1 15010326 SALPUDMJPCOCQX-VZYPWXMNSA-N 344.461 4.299 30 40 EIEB CCC/N=C/c1cc(Cc2ccc(O)c(/C=N/CCC)c2)ccc1O 18010865 UCQKDEGUCMGLEC-HOFJZWJUSA-N 338.451 4.346 30 40 EIEB C[C@H](N[C@H](C)C(=O)Nc1cccc(C#N)c1)c1ccc2ccccc2c1 28351960 JIGKXDUESWFGJY-JKSUJKDBSA-N 343.430 4.389 30 40 EIEB COc1ccc2cc([C@@H](C)C(=O)[C@@H](C#N)c3ccccn3)ccc2c1 41493397 BQXZDWWLNYWOAJ-KUHUBIRLSA-N 330.387 4.223 30 40 EIEB CC(=O)c1cc(C(=O)Nc2ccccc2SCCC#N)ccc1C 194067770 XBLYKRAVYDMGDZ-UHFFFAOYSA-N 338.432 4.456 30 40 EIEB C=CCOc1ccc(C(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)cc1 219640825 YZYUEYRVMSWXIQ-GOSISDBHSA-N 337.419 4.284 30 40 EIEB C=CCN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(Cl)cc1 224701018 OUQZGSSXMQMGAN-UHFFFAOYSA-N 335.856 4.338 30 40 EIEB C=CCOc1ccc(NC(=S)N[C@H](C)COc2ccccc2)cc1 225783983 AORIFLWIKYYSCE-OAHLLOKOSA-N 342.464 4.005 30 40 EIEB CC1=NOC(=O)/C1=C/c1cc2ccccc2n1Cc1ccccc1F 408933792 BJDNJEOCNORYTK-GZTJUZNOSA-N 334.350 4.145 30 40 EIEB C[C@H](O[C@H](F)C(F)(F)C(F)(F)F)C(F)(F)[C@@H](F)C(F)(F)F 885163381 QUFSPZOQCOQBQF-NUNKFHFFSA-N 346.111 4.420 30 40 EIEB Cc1ccc(NC(=O)CSc2nc3cc(C)ccc3cc2C#N)cc1 422390 LWWHULFMSXZKPX-UHFFFAOYSA-N 347.443 4.454 30 40 EIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@@H]3CC[C@@]21C 4029103 POZRVZJJTULAOH-GOLQWDRCSA-N 337.463 4.221 30 40 EIEB Fc1ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)cc1 4811863 CFRXOYUERWVQOJ-FSJBWODESA-N 343.365 4.277 30 40 EIEB N#CC(C#N)[C@@H](c1ccc(Cl)cc1)c1c(O)n[nH]c1-c1ccccc1 4813419 WMWLHSODLDXLIS-MRXNPFEDSA-N 348.793 4.231 30 40 EIEB C[C@@H]1CC(C)(C)N2C(=O)/C(=N\c3ccc4c(c3)OCO4)c3cccc1c32 13814770 OGJCKFDWRAVTEV-DIPZADQQSA-N 348.402 4.169 30 40 EIEB Cc1nc(-c2ccccc2)c(/C(O)=N/c2nnc(C3CC3)s2)s1 29474048 OUFKNDJZFJRSIE-UHFFFAOYSA-N 342.449 4.484 30 40 EIEB Cc1ccc(C(=O)[C@H](C#N)c2nc3ccccc3n2C(F)F)cc1F 41557880 XBJFGALKPRPLQF-LBPRGKRZSA-N 343.308 4.369 30 40 EIEB Cc1ccc(C(=O)O)cc1/N=C\c1cc(C)n(-c2ccccn2)c1C 409240924 VLEUIQMZDWKWQP-UUYOSTAYSA-N 333.391 4.246 30 40 EIEB C/C=C\C(=O)OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 1565661346 IVYSOKXRQUSFAT-IHWYPQMZSA-N 332.162 4.169 30 40 EIEB Cc1ccc(/N=C/c2cc(Br)cc(Cl)c2O)c(N)c1 50797 WESZRWCENZHDCE-CNHKJKLMSA-N 339.620 4.449 30 40 EIEB CCC(Nc1cccc2cccnc12)=C1C(=O)c2ccccc2C1=O 2562059 FXWJVSYTKAPUNQ-UHFFFAOYSA-N 328.371 4.390 30 40 EIEB Cn1c([C@H](C#N)C(=O)c2ccc(C(C)(C)C)cc2)nc2ccccc21 12603764 AMOYUDNYHSWBRD-MRXNPFEDSA-N 331.419 4.361 30 40 EIEB C=C(C)COc1cccc(C(=O)NCc2ccc(OC(C)C)cc2)c1 36561755 XPARHDQAHGLSJK-UHFFFAOYSA-N 339.435 4.359 30 40 EIEB CN(Cc1ccc(N2CCCCC2)cc1)Cc1cc(C#N)ccc1F 57473786 HDNXYOQWNLEJTD-UHFFFAOYSA-N 337.442 4.320 30 40 EIEB CCSc1ccccc1C(=O)/C=C/c1cc(OC)c(O)c(OC)c1 79106464 IIICZBYOTHCFHL-MDZDMXLPSA-N 344.432 4.418 30 40 EIEB COc1ccc([C@]2(C#N)CC[C@H](C(=O)O)CC2)cc1OC1CCCC1 100033611 CFBUZOUXXHZCFB-LDTOLXSISA-N 343.423 4.053 30 40 EIEB in-man CCCNC(CCC)=C1C(=O)CC(C[C@H](C)SCC)CC1=O 103246575 UPWIMOYGIYINIG-LSLKUGRBSA-N 325.518 4.120 30 40 EIEB C#CCOC(=O)c1cc(Cl)c2[nH]c(-c3ccccc3Cl)nc2c1 216921463 GLZZWIRRVAWOAY-UHFFFAOYSA-N 345.185 4.327 30 40 EIEB C=CCCc1ccccc1NC(=O)N1CCC[C@H](OC2CCC2)C1 585090906 ZGGDGXKWICTAMM-SFHVURJKSA-N 328.456 4.371 30 40 EIEB C=C(C)CSc1nc(N)c2c3c(sc2n1)CO[C@@H](C(C)C)C3 477682 HFRIZPDOPNFMQZ-LLVKDONJSA-N 335.498 4.039 30 40 EIEB Cc1cc(Cl)cc2sc(NC(=O)c3ccc(C#N)cc3)nc12 4330987 DXNKJVBKOFHLDE-UHFFFAOYSA-N 327.796 4.382 30 40 EIEB C=CCN1[C@H]2CCC[C@@H]1CC(NC(=S)Nc1cccc(C)c1C)C2 4857196 PZFHMZZFEJRUSX-AYHJJNSGSA-N 343.540 4.161 30 40 EIEB CC1=C/C(=N\C(=O)c2ccc(Br)cc2)C(C(C)C)=CC1=O 5523689 LGWJLDVMJOMLHI-XDJHFCHBSA-N 346.224 4.142 30 40 EIEB Cc1ccc2cc(/C=N/Nc3ccc(C(=O)O)cc3)c(Cl)nc2c1 5562837 XJPNIWDXMLPHAE-KEBDBYFISA-N 339.782 4.341 30 40 EIEB CCCN1C(=O)S/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)C1=O 6430214 HMTCNKAGGYIIAT-MHWRWJLKSA-N 338.388 4.265 30 40 EIEB CCOc1cc(/C=C/C(=O)c2ccc(OC)cc2)cc(Cl)c1O 8477796 CWJHACNHOHNTBH-RUDMXATFSA-N 332.783 4.349 30 40 EIEB COc1ccc(C)cc1NC(=O)c1cc2ccccc2cc1OCC#N 10388086 FHDFBOANAGWXAW-UHFFFAOYSA-N 346.386 4.312 30 40 EIEB Cc1sc(NS(=O)(=O)c2ccc3ccccc3c2)c(C#N)c1C 27929570 AGPNUAYLDMWBDP-UHFFFAOYSA-N 342.445 4.191 30 40 EIEB C#Cc1cccc(N(Cc2ccco2)C(=O)CCc2c(C)noc2C)c1 69625335 GDUJFPUXSPRQPB-UHFFFAOYSA-N 348.402 4.032 30 40 EIEB CCCn1c(C)nnc1CSc1ccc(C#N)c(C(F)(F)F)c1 96007248 NNPNHLMFBDFINH-UHFFFAOYSA-N 340.374 4.179 30 40 EIEB CCCO[C@@](C)(CC)C(=O)Nc1ccc(O[C@H](C)CC)cc1C#N 225839586 WTQGIDMZBYBMEL-KUHUBIRLSA-N 332.444 4.269 30 40 EIEB CCOCCCNc1c(CC)c(C)c(C#N)c2nc3ccccc3n12 4095447 CIMJIDMSZBBZGL-UHFFFAOYSA-N 336.439 4.069 30 40 EIEB Cc1cc(O)c(C(=O)/C=C/c2ccc(-c3ccccc3)s2)c(=O)o1 7351513 PEGIPGXUAGPUGD-VQHVLOKHSA-N 338.384 4.278 30 40 EIEB C=CCNc1nnc(S[C@H](C)c2nnc(-c3ccccc3)o2)s1 7838172 WHZFYHFVTWAFSY-SNVBAGLBSA-N 345.453 4.039 30 40 EIEB C[C@@H](NC(=O)CSCC#N)c1ccc(Oc2ccccc2)c(F)c1 55736154 LYLWNJHQLVJVLA-CYBMUJFWSA-N 344.411 4.052 30 40 EIEB C=CCN(CC(F)(F)F)C(=O)c1csc(-c2ccccc2)n1 58357344 DJZUWJBMKKYTNB-UHFFFAOYSA-N 326.343 4.001 30 40 EIEB C[C@@]1(O)CC(=O)C=C(c2ccc(-c3ccc(Br)cc3)o2)C1 95532072 YTCLQCUMCPUWFG-KRWDZBQOSA-N 347.208 4.206 30 40 EIEB Cc1nscc1C(=O)[C@@H](C#N)c1nc2cc(Cl)ccc2s1 180440383 BAGQPYZOSBKPTR-SECBINFHSA-N 333.825 4.205 30 40 EIEB CCC[C@@](C)(OCC)C(=O)Nc1ccc(O[C@@H](C)CC)cc1C#N 225822518 XADINZGGRHWXDL-IFXJQAMLSA-N 332.444 4.269 30 40 EIEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1O 408842462 NYCMRNBABIUSLA-ATVHPVEESA-N 337.400 4.362 30 40 EIEB CCOc1ccccc1/C=C1\SC(=Nc2ccc(C)cc2)NC1=O 408989525 LACRXXUIXZJFLQ-ATVHPVEESA-N 338.432 4.285 30 40 EIEB CC[C@@H](C)OC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F 1772820763 CSKCIKWHNFDLSC-RXMQYKEDSA-N 332.187 4.109 30 40 EIEB Cc1[nH]c2ccccc2c1/C=N/c1sc2c(c1C(N)=O)CCCC2 588087 JJDNQJYYDKTOPB-UFFVCSGVSA-N 337.448 4.266 30 40 EIEB Cc1ccc(C(=O)O/N=C/c2c(Cl)n(C)c3ccccc23)cc1 4051486 PWUPKAJWEMAISK-RGVLZGJSSA-N 326.783 4.331 30 40 EIEB O=C(O)c1ccc(/N=C\c2c(O)ccc3oc4c(c23)CCCC4)cc1 5196774 LRXFKEUZIPSQTJ-NHDPSOOVSA-N 335.359 4.466 30 40 EIEB CC(C)(C)N1C(=O)C/C(=N/O)C[C@@H]1c1ccc(Cl)cc1Cl 5284022 VPVRQNJBERSBNZ-HVOBPNNYSA-N 329.227 4.286 30 40 EIEB N#Cc1ccc(OCCOC(=O)c2cccc(Cl)c2Cl)cc1 11029770 HYMCHUYLSGGTAS-UHFFFAOYSA-N 336.174 4.101 30 40 EIEB C(=C\c1ccccc1)\C=N/N1CCN(/N=C\C=C/c2ccccc2)CC1 17422646 TWTJAKPOILRVIW-XFCGXQGLSA-N 344.462 4.002 30 40 EIEB OCCSc1ccc(-c2ccc(/C=N/O)o2)c(Cl)c1Cl 22124752 JTFZOAGCJRQSNI-FRKPEAEDSA-N 332.208 4.146 30 40 EIEB CCN(CCCCCCCCN(CC)C[C@@H](C)C#N)C[C@@H](C)C#N 72309122 XDCNHHGFBNUKHA-PMACEKPBSA-N 334.552 4.290 30 40 EIEB CC[N+](C)(CC)CCC#C[C@@](O)(c1ccccc1)C1CCCCC1 1755394 CYDLXWSCGJFZRI-JOCHJYFZSA-N 328.520 4.334 30 40 EIEB CCCCNC(=O)Nc1cccc(Oc2nc(C)cc(C)c2C#N)c1 4653779 FNRCUPJDKWXXBR-UHFFFAOYSA-N 338.411 4.284 30 40 EIEB CCOc1cccc(/C=N/c2ccc(OC(F)(F)F)cc2)c1O 5287141 QPAAXZDRHLKNTM-KEBDBYFISA-N 325.286 4.440 30 40 EIEB C[C@H](Sc1ccc2ccccc2n1)C(=O)Nc1ccc(C#N)cc1 5627211 SKNSUWUXRBUXHE-ZDUSSCGKSA-N 333.416 4.226 30 40 EIEB O=C(/N=C1/C(Cl)=C(Cl)C(=O)c2ccccc21)c1ccccc1 12375853 HABYMUVRSBYYDJ-HMMYKYKNSA-N 330.170 4.202 30 40 EIEB CCc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccc(O)c(OC)c1 19520998 ZUTIDFXFQVSBOU-UHFFFAOYSA-N 345.402 4.146 30 40 EIEB Cc1cc(C)c(C#N)c(N(C)Cc2cc(Br)cs2)n1 42252599 BQUMNIOYELMHHW-UHFFFAOYSA-N 336.258 4.031 30 40 EIEB N#C[C@H](C(=O)c1cnc(-c2ccccc2)s1)c1nc2ccccc2[nH]1 48813485 QOHVLSORGIOKFS-CYBMUJFWSA-N 344.399 4.176 30 40 EIEB C=CCOc1ccc(C(=O)NCCCc2ccc(OCC)cc2)cc1 219641729 IVVJLJQYSCKJNK-UHFFFAOYSA-N 339.435 4.013 30 40 EIEB N#CCN(C(=O)C[C@]12CCCC[C@H]1C2(F)F)c1ccc(Cl)cc1 598846147 UEMYTSAFPIKIKA-GDBMZVCRSA-N 338.785 4.412 30 40 EIEB COc1ccc(Br)cc1/C=N\c1ccc(NC(C)=O)cc1 297801 UEXZFRCXSVUJHC-ZDLGFXPLSA-N 347.212 4.167 30 40 EIEB C=CCN1[C@H]2CCC[C@H]1CC(NC(=S)Nc1cc(C)cc(C)c1)C2 1370364 UWUFHNAKFMCLQU-OALUTQOASA-N 343.540 4.161 30 40 EIEB N#Cc1ccc(COC(=O)CCSc2ccc(Cl)cc2)cc1 3279062 MFXOFHDVQPHGCV-UHFFFAOYSA-N 331.824 4.437 30 40 EIEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N/c1ccc([N+](=O)[O-])cc1 4808915 HCEYHIVVCLNQCG-YBFXNURJSA-N 340.770 4.493 30 40 EIEB Cc1nn(-c2ccc(F)cc2)c2nc(N)c(C#N)c(-c3cccs3)c12 20518540 UBLCHLNCMIOPPV-UHFFFAOYSA-N 349.394 4.050 30 40 EIEB N#Cc1cccc(CSc2nc(-c3ccc(Cl)cc3)n[nH]2)c1 20763684 JCYJVXAGGXMFBR-UHFFFAOYSA-N 326.812 4.289 30 40 EIEB C/C(=N\OCc1ccc(F)cc1)c1ccc(NC(=O)C2CC2)cc1 26778440 HMFGBLPOUCMPDS-LPYMAVHISA-N 326.371 4.115 30 40 EIEB Cc1cccc(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cn3)c2C)c1 38196375 MHGPDEMLXNCVKM-NHDPSOOVSA-N 349.394 4.152 30 40 EIEB C=CCOc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 43737881 NTLVJKMOWFPVDA-UHFFFAOYSA-N 337.297 4.402 30 40 EIEB Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H]3CCCCC[C@H]2CC3)cc1 43761774 DLHPGKVAKLIUED-CSIMIJJJSA-N 334.485 4.010 30 40 EIEB N#Cc1ncn(Cc2nc3ccccc3c(-c3ccccc3)c2Cl)n1 58158516 YADJMVMTEWDNPA-UHFFFAOYSA-N 345.793 4.067 30 40 EIEB COc1cccc([C@@H]2C(C(C)=O)=C(C)N=C3C2=C(O)c2ccccc23)c1 102929087 GFZFWRHJUDIASO-LJQANCHMSA-N 345.398 4.427 30 40 EIEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CC=C4C=C(OCC)CC[C@@H]4[C@H]3CC[C@@]21C 504361691 QWUNBJUTBPRZJT-JVTHYKSUSA-N 326.480 4.454 30 40 EIEB CCOC(=O)c1sc(NC(=O)c2ccc(Cl)cc2)c(C#N)c1C 1965026 AWKOLBNATQJIHW-UHFFFAOYSA-N 348.811 4.011 30 40 EIEB C=CCNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 4047815 GASTZCPNGDNQDL-UHFFFAOYSA-N 328.281 4.197 30 40 EIEB N#Cc1ccc(NN=C2c3ccccc3-c3ccccc32)c([N+](=O)[O-])c1 4519776 IIILNUQHWNBVAH-UHFFFAOYSA-N 340.342 4.311 30 40 EIEB Cc1ccc(NC2=NC(=O)/C(=C/c3ccc(C#N)cc3)S2)c(C)c1 5986758 YTXVYTKADZRIPD-YVLHZVERSA-N 333.416 4.258 30 40 EIEB C(=C\c1ccccc1)\C=N/N1CCN(/N=C\C=C\c2ccccc2)CC1 8649318 TWTJAKPOILRVIW-UECFSMFRSA-N 344.462 4.002 30 40 EIEB COc1ccc(NC(=O)c2ccc(C#N)cc2)cc1Cc1ccccc1 12041368 WNRNGSIZUNNLSX-UHFFFAOYSA-N 342.398 4.410 30 40 EIEB C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C 12660411 POZRVZJJTULAOH-QITMKZSESA-N 337.463 4.221 30 40 EIEB biogenic CCCc1cc(=O)oc2cc(OCCOc3ccc(C#N)cc3)ccc12 24093051 ISRDTOWLBZRKEV-UHFFFAOYSA-N 349.386 4.075 30 40 EIEB Cc1nnc(-c2cccc(C#N)c2)n1[C@@H](C)c1ncc(C(C)(C)C)o1 84291153 BWSAJHLCEKERQO-LBPRGKRZSA-N 335.411 4.020 30 40 EIEB S=C(N/N=C/c1cccs1)Nc1ccc(Cl)cc1Cl 548393 ZHFJZQKGUOVTQZ-VIZOYTHASA-N 330.265 4.375 30 40 EIEB C#CCn1c(Sc2ccc(C(F)(F)F)cn2)nc2ccccc21 5479787 WEJFAZYRYKRFRU-UHFFFAOYSA-N 333.338 4.235 30 40 EIEB CC(C)CC(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cc1 12753575 VTTIOWNYKRESEC-UHFFFAOYSA-N 338.367 4.195 30 40 EIEB O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C\c1ccc(F)cc1 13645427 KGNIXPQERDWBPH-ZROIWOOFSA-N 332.787 4.371 30 40 EIEB N#Cc1cccc(/C=C/c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)c1 14177974 LJCPSXJQKAXBGR-MDZDMXLPSA-N 347.443 4.296 30 40 EIEB CC[C@H](C)C(=O)Oc1ccn2c1-c1c(nc3ccccc3c1C#N)CC2 35615833 DONRXGXMKBHHGC-ZDUSSCGKSA-N 345.402 4.083 30 40 EIEB N#C[C@@H](C(=O)c1cnc(-c2ccccc2)s1)c1nc2ccccc2[nH]1 48813486 QOHVLSORGIOKFS-ZDUSSCGKSA-N 344.399 4.176 30 40 EIEB C=CC[C@H](NC(=O)c1oc2ccccc2c1COC)c1ccncc1 69845326 DKACNEIJMYIWTI-KRWDZBQOSA-N 336.391 4.021 30 40 EIEB CC/N=C1\S/C(=C\c2ccc(-c3cccc(F)c3)o2)C(=O)N1CC 409018124 XOHGQFYNNCBBSJ-JTHVCAJSSA-N 344.411 4.398 30 40 EIEB CC(=O)CCOCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 1083808039 WNWHBOWYSCDBOP-UHFFFAOYSA-N 334.178 4.046 30 40 EIEB N#CCOC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 3281972 GOWWZIJAWMECLB-UHFFFAOYSA-N 328.780 4.297 30 40 EIEB Cn1cc(/C=N/Nc2nnc(Cl)c3ccccc23)c2ccccc21 4820264 QNPOREPAGMWYGB-KEBDBYFISA-N 335.798 4.221 30 40 EIEB C=CCOc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1 10324070 KJCRZSZKACAEAY-UHFFFAOYSA-N 336.435 4.100 30 40 EIEB COc1ccc([C@H](Nc2ccc([N+](=O)[O-])cc2C#N)C(C)C)cc1 21673757 BQJZJTLIJFFAKL-GOSISDBHSA-N 325.368 4.284 30 40 EIEB CN(Cc1cccc(Cl)c1Cl)C(=O)NCC#Cc1ccccc1 40071279 PQOXNMJFWYJDON-UHFFFAOYSA-N 347.245 4.187 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C/c2cccn2-c2ccc(Cl)cc2)cc1 59679451 ITOUGVQHLWTIOY-XDHOZWIPSA-N 340.770 4.485 30 40 EIEB N#C[C@H](C(=O)Nc1ccccc1F)c1nc(-c2ccccc2)cs1 89851280 CBGFMRYBXQEPKV-CYBMUJFWSA-N 337.379 4.195 30 40 EIEB CCCCOc1ccc(NC(=O)[C@@](C)(CCC)OCC)c(C#N)c1 225822468 WQNRHOWYUYBNCS-LJQANCHMSA-N 332.444 4.271 30 40 EIEB N#CCN(C(=O)C[C@@]12CCCC[C@H]1C2(F)F)c1ccc(Cl)cc1 598846155 UEMYTSAFPIKIKA-ZBFHGGJFSA-N 338.785 4.412 30 40 EIEB C=CCn1c([C@@H]2CC(=O)N(c3cccc(C)c3)C2)nc2ccccc21 523982 OMOLIKRSTNIWAR-MRXNPFEDSA-N 331.419 4.051 30 40 EIEB C=C(C)CN(CC)C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1 3364782 GPUJVCCJQHMUFI-UHFFFAOYSA-N 334.419 4.029 30 40 EIEB C=CCc1cccc(/C=N/Nc2ccc(Br)cc2)c1O 4017786 KJFGWHOQFUQINW-WOJGMQOQSA-N 331.213 4.329 30 40 EIEB CCOc1ccc(/C=N/NCc2ccccc2Cl)cc1OCC 8811386 RGYPHHVAOZENJG-UDWIEESQSA-N 332.831 4.261 30 40 EIEB N#Cc1ccc(COC(=O)Cc2csc(-c3cccs3)n2)cc1 17934934 QHIVTODDJIAMIS-UHFFFAOYSA-N 340.429 4.029 30 40 EIEB N#CCCN(Cc1ccco1)C(=O)Nc1ccc(C(F)(F)F)cc1 72285594 KIPHHXZRVVGXAV-UHFFFAOYSA-N 337.301 4.246 30 40 EIEB COc1ccc([C@@H]2O[C@@H]2C(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1 103463093 NONMRNVMRORZLC-DSWUPOHZSA-N 349.430 4.016 30 40 EIEB Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/c2ccc3c(c2)OCO3)o1 408913077 SJLGLSWLUXRQRE-UFFVCSGVSA-N 349.342 4.433 30 40 EIEB COc1c(C(=O)C=Cc2ccc(N(C)C)cc2)c(O)cc2occc12 2049251856 SEDZRELYWQNTEK-UHFFFAOYSA-N 337.375 4.109 30 40 EIEB COc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1Br 7058678 KTDRYXACAFZEBC-KRXBUXKQSA-N 335.172 4.493 30 40 EIEB CCOc1ccc(/C=C/c2nc(C#N)c(NCc3ccco3)o2)cc1 8323930 NKAYWJWWLJHWQE-JXMROGBWSA-N 335.363 4.320 30 40 EIEB COc1ccc(C(=O)/C=C/Nc2ccc(F)cc2Cl)cc1OC 44843684 OZQNWXGOQUMAMP-BQYQJAHWSA-N 335.762 4.305 30 40 EIEB C#CCN(Cc1ccccc1Cl)C(=O)/C=C/c1cccc(F)c1 58004086 MBHDVKZCCRWWBV-ZHACJKMWSA-N 327.786 4.154 30 40 EIEB O=C1CCCC2=C1[C@@H](c1cccs1)C1=C(N2)c2ccccc2C1=O 100573284 AMIBIUDRACBEGW-QGZVFWFLSA-N 333.412 4.050 30 40 EIEB CCCOc1ccc(NC(=O)[C@@]2(OCC)CCC[C@H](C)C2)cc1C#N 225832372 BXUAINUSMHHLSJ-MGPUTAFESA-N 344.455 4.271 30 40 EIEB C#CCOc1ccc(/C=C2\C(=O)N(CCC)c3ccccc32)cc1OC 409119431 WRATXJGLNJTWQL-JXAWBTAJSA-N 347.414 4.004 30 40 EIEB C=C(C)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccco1 531540 VKPVLESZJYZGFF-UHFFFAOYSA-N 346.477 4.384 30 40 EIEB Cc1cc(OCCCC(=O)Nc2cccc(C#N)c2)ccc1Cl 2642687 UCALQNFCDPMAMY-UHFFFAOYSA-N 328.799 4.318 30 40 EIEB Brc1ccc2[nH]cc(/C=N/OCc3ccccc3)c2c1 4107034 OVJSPXCZTQLCDJ-VXLYETTFSA-N 329.197 4.481 30 40 EIEB CC(=O)CSc1nc(-c2cccs2)c2c(c1C#N)CCCC2 4702706 CEHZHRAPPKVBSR-UHFFFAOYSA-N 328.462 4.242 30 40 EIEB N#CC1(NC(=O)COc2ccc(-c3ccccc3)cc2)CCCCC1 6082832 DNQHFBJWRBABRD-UHFFFAOYSA-N 334.419 4.075 30 40 EIEB Cc1csc(N(C(=O)COc2ccccc2C#N)c2ccccc2)n1 7778889 YINPLPWPBHVTJK-UHFFFAOYSA-N 349.415 4.067 30 40 EIEB O=C1CCCC2=C1[C@H](c1ccc(F)cc1)c1cc3c(cc1N2)OCO3 18196724 JNYFNEOJMFBJRO-LJQANCHMSA-N 337.350 4.119 30 40 EIEB C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(C(F)(F)F)cc1 24034426 XZYWXHWVIJDCDK-INIZCTEOSA-N 332.325 4.458 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C2\C[C@H]3CCCC[C@@H]2CC3)c([N+](=O)[O-])c1 43761764 YTINOUCLXLKUEY-APPTVTTBSA-N 332.360 4.261 30 40 EIEB C=CCOc1ccc(C(=O)Nc2cccc3c2ccn3C)cc1OC 58294774 NNSIHDBVHREJET-UHFFFAOYSA-N 336.391 4.004 30 40 EIEB C=CCN1C(=O)/C(=C\c2cn(CC)c3ccccc23)SC1=S 59233016 IHUMMZCZHYSXLF-XNTDXEJSSA-N 328.462 4.048 30 40 EIEB N#Cc1cccc(NC(=O)c2sc3ncccc3c2-n2cccc2)c1 67245682 LPMIZZPEAPBDGW-UHFFFAOYSA-N 344.399 4.211 30 40 EIEB C[C@H]1CCCN(c2oc(C34CC5CC(CC(C5)C3)C4)nc2C#N)C1 72238618 KNZWUMSXJUUNAV-IVKJLDKCSA-N 325.456 4.250 30 40 EIEB CCc1ccc2c(c1)/C(=N/Nc1cccc(C(F)(F)F)c1)C(=O)N2 223727179 WSCDTWWJQKWGLE-UHFFFAOYSA-N 333.313 4.036 30 40 EIEB COc1ccc(-c2csc(N/N=C/c3ccc(F)s3)n2)cc1 225390436 SPMQYBLRCPVLGX-CAOOACKPSA-N 333.413 4.465 30 40 EIEB CC[C@@H](C)Oc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1 408590097 GAXKVYUEZBBSQX-ONDHQXCVSA-N 328.368 4.323 30 40 EIEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1C 409105820 KWTWVLRVEDPKRZ-UFWORHAWSA-N 340.305 4.015 30 40 EIEB CCc1ccccc1OCC(=O)Nc1sc2c(c1C#N)CCCC2 131187 KGPNTKJHEDWBJY-UHFFFAOYSA-N 340.448 4.078 30 40 EIEB Cc1ccc(-n2c(SCCCC#N)nc3ccccc3c2=O)c(C)c1 5991613 SGBRYGDIBRWIRI-UHFFFAOYSA-N 349.459 4.398 30 40 EIEB N#Cc1ccccc1Cn1cc(C=O)c2cc(Br)ccc21 6615631 HVOGEATTWZSMPK-UHFFFAOYSA-N 339.192 4.136 30 40 EIEB O=[N+]([O-])c1ccccc1-c1ccc(/C=N\Nc2nc3ccccc3[nH]2)o1 16450619 TWPQSKOYWVTPDB-ODLFYWEKSA-N 347.334 4.177 30 40 EIEB N#C[C@H](C(=O)CCOCc1ccccc1)c1ccc2ccccc2n1 58171972 OSWSTDJIKPERSV-SFHVURJKSA-N 330.387 4.018 30 40 EIEB CC[C@@H](Nc1ccc(C#N)cc1[N+](=O)[O-])c1nc(-c2ccccc2)c[nH]1 95460564 SQJPPLVBBYXUIG-OAHLLOKOSA-N 347.378 4.420 30 40 EIEB CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)C12CC3CC(CC(C3)C1)C2 408924418 IQPLFVRCCQTIIF-PYCFMQQDSA-N 341.451 4.213 30 40 EIEB CCOc1ccc(Cl)cc1/C=C1\C(=O)ON=C1c1ccccc1 409083086 KMZCXKBDHFNYTH-PTNGSMBKSA-N 327.767 4.083 30 40 EIEB O=C(O)c1cccc(-c2ccc(/C=C3\Cc4ccccc4C3=O)o2)c1 409368711 IZRRRHREFHCHET-FOWTUZBSSA-N 330.339 4.467 30 40 EIEB N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1N1CCCC1 538672 CIQLFMCJGQPAOY-UHFFFAOYSA-N 338.194 4.032 30 40 EIEB N#Cc1ccc(OCCCCOc2ccc([N+](=O)[O-])cc2Cl)cc1 1749590 AVZZOVJLPFLDEP-UHFFFAOYSA-N 346.770 4.358 30 40 EIEB C[C@H](NC(=O)COc1ccc(C#N)cc1)c1ccc(Cl)cc1Cl 3337670 ZGBVZRTZAQJEDY-NSHDSACASA-N 349.217 4.121 30 40 EIEB CCc1ccc(/N=C2/S/C(=C/c3ccccc3O)C(=O)N2C)cc1 4470840 JLCJEWDTOIJVNF-KFBYJWCXSA-N 338.432 4.188 30 40 EIEB C[C@H]1C(=O)C=C[C@@H]2[C@H]1CC[C@@]1(C)[C@@H](OC(=O)c3ccccc3)CC[C@H]21 5275458 BGCIOIYBKMOBLE-CGZNALQMSA-N 338.447 4.430 30 40 EIEB CCOc1ccc(/C=N/OCc2ccc(F)cc2Cl)cc1OC 6625475 PUKYWZZSFGKBGB-KEBDBYFISA-N 337.778 4.437 30 40 EIEB Cc1cc(C(=O)Nc2ccc(CC#N)cc2)c(C)n1Cc1ccco1 12803841 TZCMPCQIMODUDM-UHFFFAOYSA-N 333.391 4.065 30 40 EIEB N#Cc1ccc(CSc2n[nH]c(/C=C/c3ccc(F)cc3)n2)cc1 14173848 AVMPFRXXYODUNT-JXMROGBWSA-N 336.395 4.278 30 40 EIEB N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)nc1 72284431 JOJVPSBDBBZLFB-UHFFFAOYSA-N 341.370 4.314 30 40 EIEB COc1ccccc1[C@@H]1Nc2c(C#N)cc([N+](=O)[O-])cc2[C@@H]2C=CC[C@@H]21 408756135 XUVFAGKIPYOWNZ-QEEYODRMSA-N 347.374 4.302 30 40 EIEB CC/N=C1/S/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)N1CC 408931053 GNDRZQZTSZVRBH-GKZQGBICSA-N 328.359 4.018 30 40 EIEB Cc1ccc(/N=C\c2cccc([N+](=O)[O-])c2O)c(Br)c1 409107532 RVYHADDMJRHQOK-PXNMLYILSA-N 335.157 4.122 30 40 EIEB C#C[C@]1(O)CC[C@@H]2[C@@H]3CC=C4C=C(OCC)CC[C@@H]4[C@@H]3CC[C@@]21C 504361693 QWUNBJUTBPRZJT-RBFKZVKLSA-N 326.480 4.454 30 40 EIEB N#Cc1c(NC(=O)c2cccnc2Cl)sc2c1CCCCC2 84696 UOZNXXDHMQHJIE-UHFFFAOYSA-N 331.828 4.189 30 40 EIEB Cc1ccc(C(=O)/C=C/N2CCN(c3ccc(Cl)cc3)CC2)cc1 2573060 ROAPZGZIUXQRKN-ZHACJKMWSA-N 340.854 4.167 30 40 EIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(C)CC4)[C@H]3C[C@@H]12 4026717 BOMYGTQQWNDLEK-GQUPQBGVSA-N 331.500 4.033 30 40 EIEB biogenic COc1cc(/C=C/C(=O)c2ccc(C)c(C)c2)cc(OC)c1OC 5129002 SGDDDHWPGGZWDS-VQHVLOKHSA-N 326.392 4.225 30 40 EIEB CC(=O)c1cc(C#N)c(SCc2cc(-c3ccco3)on2)nc1C 8762347 HZZMNHHHKYAANH-UHFFFAOYSA-N 339.376 4.005 30 40 EIEB N#Cc1ccc(C(=O)Nc2ccc(OCc3cccs3)cc2)cc1 36395177 ORNLFBSWJNQUCA-UHFFFAOYSA-N 334.400 4.451 30 40 EIEB CCCN(Cc1ccc(C#N)cc1)C(=O)c1cccc(OC(F)F)c1 45403914 CTYWEYHOEHXXAE-UHFFFAOYSA-N 344.361 4.212 30 40 EIEB N#C[C@@H](C(=O)c1ncoc1-c1cccs1)c1ccc2ccccc2n1 89873140 PMUFFHWDNKZZCV-CYBMUJFWSA-N 345.383 4.441 30 40 EIEB N#Cc1ccc(C(F)(F)F)c(N[C@H]2CCO[C@@]3(CCSC3)C2)c1 97163625 ADDQOFRHSOAIRW-WFASDCNBSA-N 342.386 4.044 30 40 EIEB Cc1ccc(C)n1-c1ccc(/N=C\c2ccc(O)c([N+](=O)[O-])c2)cc1 408904922 QKWBNQKVEBBYIM-NDENLUEZSA-N 335.363 4.459 30 40 EIEB Cc1oc(/N=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)c(C#N)c1C 409087442 YSNNHDHOKJYJQW-UFFVCSGVSA-N 334.331 4.477 30 40 EIEB O=C(/N=C1/C=C/C(=N/C(=O)c2ccccc2)C(Cl)=C1)c1ccccc1 55555 CKHNTRZDQIJSSO-NEEBWFLQSA-N 348.789 4.242 30 40 EIEB Cc1ccc(C)c(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1 141584 XTMQDZMEPPMDGX-UHFFFAOYSA-N 340.448 4.133 30 40 EIEB COc1cc(C(=O)/C=C/c2ccc(Br)cc2)ccc1O 5156302 TXCDZPDGDMZUOT-XBXARRHUSA-N 333.181 4.059 30 40 EIEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C)cc1 5687230 RCBDXVKFXNBJFC-IBGZPJMESA-N 347.414 4.068 30 40 EIEB CCc1ccc(/N=C/c2cc(Br)c(O)c(OC)c2)cc1 8084193 FGDHXUYTQMFZIR-VCHYOVAHSA-N 334.213 4.476 30 40 EIEB Cn1cccc1/C=C1\S/C(=N/c2cccc3ccccc23)NC1=O 35647136 GNXCAQMGXSFPEP-ATVHPVEESA-N 333.416 4.070 30 40 EIEB CCn1c2ccccc2c2cc(/C=C3\S/C(=N/C)N(C)C3=O)ccc21 408849489 WAGOEOKISPLZNJ-UMWYYCSLSA-N 349.459 4.346 30 40 EIEB C=CC[N+]1(CCOC(=O)[C@H](c2ccccc2)[C@H]2C=CCC2)CCCC1 1712600 JGKCDBJFFZMFPO-LEWJYISDSA-N 340.487 4.076 30 40 EIEB N#Cc1ccc(COc2ncnc3c(Cl)cc(Cl)cc23)cc1 2644407 DDDPSWSWHVBHTL-UHFFFAOYSA-N 330.174 4.387 30 40 EIEB S=C(NCc1ccccc1)NN=C1CCC(c2ccccc2)CC1 4985632 QPGUPILGTPNRPH-UHFFFAOYSA-N 337.492 4.365 30 40 EIEB CCOc1cc(C#N)cc(Cl)c1OC(=O)c1cccc(Cl)c1 7525989 SFPSZWFEJFWRCZ-UHFFFAOYSA-N 336.174 4.483 30 40 EIEB Cc1noc2c1[C@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2 72332302 ORWXYMMVUVPUND-INIZCTEOSA-N 326.371 4.323 30 40 EIEB CC(C)(C)/C(O)=N/S(=O)(=O)c1c(Cl)cccc1C(F)(F)F 96409096 MMRMQMYQSWDBCE-UHFFFAOYSA-N 343.754 4.050 30 40 EIEB C[C@H](/N=C1\SCCN1C(=O)CCc1ccccc1)c1ccccc1 101379336 MPGWSKDVOCHHRL-JHBCHSCWSA-N 338.476 4.312 30 40 EIEB C#CCOC(=O)c1ccc(OCc2ccccc2Cl)c(OCC)c1 216821850 BXZRKUQBWXTSTJ-UHFFFAOYSA-N 344.794 4.108 30 40 EIEB C=CCOC(=O)c1cc(-c2cc3ccccc3oc2=O)ccc1Cl 216936990 OBDUOMVIPPIIBQ-UHFFFAOYSA-N 340.762 4.456 30 40 EIEB N#C[C@@H](C(=O)c1occc1Br)c1nc2ccccc2s1 390835589 RRKLRAYUSGEHDJ-QMMMGPOBSA-N 347.193 4.142 30 40 EIEB N#Cc1ccccc1CO/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 408593032 OGVGJFUBWXCMCL-MTJSOVHGSA-N 347.330 4.277 30 40 EIEB COc1cc(N2CCCCC2)ccc1/C=N\c1ccc([N+](=O)[O-])cc1 409250238 QDBBUSZOCRWZNV-ZHZULCJRSA-N 339.395 4.344 30 40 EIEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@H]3CCCO3)c2C#N)C1 1516933 TWPGHZAHELCUPH-SWLSCSKDSA-N 346.496 4.278 30 40 EIEB O=C(O)c1ccc(N/N=C/c2ccccc2OCc2ccccc2)cc1 5773770 RPCAYICRKWKRSV-HYARGMPZSA-N 346.386 4.410 30 40 EIEB Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N3CCCC3)o2)o1 8844548 JVWGHHLGFHBZPA-UHFFFAOYSA-N 349.390 4.294 30 40 EIEB C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)SC1=S 15011399 NRYDVPWWLSZUMD-XNTDXEJSSA-N 345.420 4.473 30 40 EIEB N#Cc1ccc(NC2C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C2)nc1 25573174 LVWXWNONZRZBPW-UWVGGRQHSA-N 337.267 4.275 30 40 EIEB COc1ccc(OC)c(C(=O)/C=C/Nc2ccc(Cl)cc2F)c1 51318568 MNMIMCJAOXBRHF-BQYQJAHWSA-N 335.762 4.305 30 40 EIEB C=CCOc1ccc(C(F)(F)F)cc1C(=O)N(C)c1nccs1 96416410 JQUWHFMRWSOELE-UHFFFAOYSA-N 342.342 4.003 30 40 EIEB CN(C(=O)C(F)(F)F)c1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 226307024 MIRQAWOPRXZCNG-VIFPVBQESA-N 344.402 4.296 30 40 EIEB CCCOc1ccc(C=Nn2c(S)nnc2C2CCCCC2)cc1 245241370 BXMXPYVWPKHONE-UHFFFAOYSA-N 344.484 4.286 30 40 EIEB COc1ccc(/N=C2\C(=O)N3c4c2cccc4[C@@H](C)CC3(C)C)cc1 488677 OMBTWUORMCVDFH-ZZUBKFDBSA-N 334.419 4.448 30 40 EIEB biogenic O=C(/C=C/c1ccc(Br)cc1)c1ccc2c(c1)OCO2 5129088 KRFSGKHLVPPVPL-XVNBXDOJSA-N 331.165 4.074 30 40 EIEB C=C(C)CSc1nnc([C@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)o1 8619721 UZOFRBHEEZZUOK-NWDGAFQWSA-N 341.477 4.350 30 40 EIEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC)c3C)C1=O)cn2C 8765526 XMOAVMHYZTTWSP-DJKKODMXSA-N 349.386 4.120 30 40 EIEB biogenic O=C1/C(=N/c2ccc(Cl)c(Cl)c2)c2cccc3c2N1CCC3 12406254 BFKLAHMEVQCWKD-HMMYKYKNSA-N 331.202 4.407 30 40 EIEB N#Cc1ncn(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)n1 14143643 AOXRLYHZKIMMKB-UHFFFAOYSA-N 338.361 4.040 30 40 EIEB Cc1ccc(/N=C2/N[C@H]3N=C(c4ccc(C)cc4)S[C@H]3S2)cc1 41097510 MNVUGUZSNAZIGP-WBVHZDCISA-N 339.489 4.473 30 40 EIEB N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1N1CCc2ccccc2C1 96346559 ZTYGTXDCIQUHKX-MOPGFXCFSA-N 341.414 4.380 30 40 EIEB Cc1ccc(C(=O)C[n+]2ccc(Cc3ccc(Cl)cc3)cc2)cc1 2684343 OEGIHWRKZDSTDL-UHFFFAOYSA-N 336.842 4.410 30 40 EIEB COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc2c(c1)CCC2 7717407 UQLZFPIJWPZAMC-MDZDMXLPSA-N 338.403 4.097 30 40 EIEB N#CCc1ccc(NC(=O)c2csc(-c3cccs3)n2)cc1 12794766 FJPONJALIRQNEV-UHFFFAOYSA-N 325.418 4.190 30 40 EIEB C=CCN(C(=O)c1ccc(-n2nc(C)cc2C)cc1)c1ccccc1 12909412 POMCWIXNIKTJDV-UHFFFAOYSA-N 331.419 4.322 30 40 EIEB CCc1ccc2ncc(C#N)c(Nc3cc(OC)ccc3OC)c2c1 23119217 KHBBBPFKDGBXGG-UHFFFAOYSA-N 333.391 4.430 30 40 EIEB CC[C@H](NC(=O)Nc1ccc(C#N)cc1)c1ccccc1OC(F)F 40088366 VMXBSZMXYWKLKZ-HNNXBMFYSA-N 345.349 4.432 30 40 EIEB C=CCOc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 55714380 YUKQFZMQPDBPJQ-UHFFFAOYSA-N 332.743 4.065 30 40 EIEB O=C(/C=C/c1ccccc1I)c1ccccc1 57435440 OSOSWILMMMSYDN-ZHACJKMWSA-N 334.156 4.187 30 40 EIEB CCOC(=O)c1oc2ccccc2c1CN(CC#N)c1ccccc1 62580291 MMRFNPXAKIWRSF-UHFFFAOYSA-N 334.375 4.140 30 40 EIEB C=CCN(Cc1ccccc1)C(=O)Nc1cc(-c2nnco2)ccc1C 69776201 MCQWUPPYKALTOV-UHFFFAOYSA-N 348.406 4.265 30 40 EIEB N#C[C@@H](C(=O)c1cncc(-c2ccccc2)c1)c1nc2ccccc2[nH]1 124419474 GBUNPHYTWOELKF-KRWDZBQOSA-N 338.370 4.115 30 40 EIEB Cc1ccnc(-n2c(C)cc(/C=N/OCc3ccccc3C#N)c2C)c1 408593598 BXYZTDURWLBCJL-ZMOGYAJESA-N 344.418 4.220 30 40 EIEB CCCOc1ccccc1/C=N\c1sc2c(c1C#N)CCN(C)C2 408600942 HMNRBKJBYPFJKB-MTJSOVHGSA-N 339.464 4.147 30 40 EIEB CCCCCCCCNC(=O)C(=O)NC1CCC(C(C)(C)C)CC1 408710385 ZVYISEXBCXZJQC-UHFFFAOYSA-N 338.536 4.184 30 40 EIEB O=C1/C(=C/c2cccc(I)c2)Cc2ccccc21 409370347 PGNCZTCMGZWJDV-MDWZMJQESA-N 346.167 4.114 30 40 EIEB CSc1nsc(N/N=C/c2ccc(Cl)cc2Cl)c1C#N 4481886 BNFFDTIPMWEAMF-OMCISZLKSA-N 343.264 4.489 30 40 EIEB Cc1ccc2c(c1)/C(=N\Nc1ncnc3sc(C)c(C)c13)C(O)=N2 6685295 ALTFIGPKFHHHGR-UHFFFAOYSA-N 337.408 4.034 30 40 EIEB C=CCSc1nnc(NC(=O)Cc2coc3ccc(C)cc23)s1 6809810 WYIPSJISDMPXSU-UHFFFAOYSA-N 345.449 4.052 30 40 EIEB Cc1nc(OCc2ccccc2Cl)c(C#N)c2c1COC(C)(C)C2 13720839 FGQHBSIFTWRGNR-UHFFFAOYSA-N 342.826 4.345 30 40 EIEB COc1cc(/C=C/C(=O)c2ccc(SC)cc2)cc(OC)c1OC 19926864 RYNQDMYNQOFGJT-BJMVGYQFSA-N 344.432 4.330 30 40 EIEB N#Cc1cc([N+](=O)[O-])ccc1N[C@H](c1ccccc1)c1ccccn1 24153875 ZQTUSRXHEXOJRN-LJQANCHMSA-N 330.347 4.063 30 40 EIEB CCNC(=S)N/N=C\c1ccc(-c2cccc(Cl)c2Cl)o1 34877405 PZADDOBZHWZDKV-LSCVHKIXSA-N 342.251 4.071 30 40 EIEB C=CCn1c(-c2ccc(Br)cc2)cnc1SCC#N 44085271 XTSOQWJDADYRGP-UHFFFAOYSA-N 334.242 4.114 30 40 EIEB CCCOc1ccccc1/C(C)=N/NCc1ccc(OC)c(OC)c1 216058682 OAHGNCREVUIKFN-PXLXIMEGSA-N 342.439 4.006 30 40 EIEB CC[C@@H](C)Sc1nc(N)c(C#N)c(Cc2ccccc2Cl)n1 223665924 OKQJPMYSZRAJGK-SNVBAGLBSA-N 332.860 4.065 30 40 EIEB Cc1cc(/C=N/c2cc([N+](=O)[O-])ccc2O)c(C)n1-c1ccccc1 408784789 VCDRNLMJCHJBRU-UDWIEESQSA-N 335.363 4.459 30 40 EIEB N#CCCCCC(=O)N[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21 600521402 PSMGNLYIURLUDZ-MRXNPFEDSA-N 329.831 4.399 30 40 EIEB O=S(=O)(/N=C/c1c(O)ccc2ccccc12)c1ccc(Cl)cc1 197365 ADSTUSPWWHPJQL-YBFXNURJSA-N 345.807 4.007 30 40 EIEB CCc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1 566943 RUHCDFWKZNPHJM-UHFFFAOYSA-N 340.448 4.078 30 40 EIEB O=C(/C=N/Nc1ncc(C(F)(F)F)cc1Cl)c1ccccc1 1400641 QDPILFYZARZZMM-DNTJNYDQSA-N 327.693 4.034 30 40 EIEB CCn1cc([C@@H](c2ccccc2)[C@@H](C(C)=O)[N+](=O)[O-])c2ccccc21 2368343 RSODEXWYNPXOMN-WOJBJXKFSA-N 336.391 4.027 30 40 EIEB COc1ccccc1NC(=S)N/N=C(\C)c1ccc(Cl)cc1 4567547 DOSOJMYJIOLAFV-YBFXNURJSA-N 333.844 4.059 30 40 EIEB Cc1cccc2cc(C#N)c(SCC(=O)OCc3ccccc3)nc12 4849062 OXWYRYSOTQCBNZ-UHFFFAOYSA-N 348.427 4.250 30 40 EIEB CC(=O)COc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O 5390082 NMJOEUJVZHFFNH-IUXPMGMMSA-N 346.741 4.063 30 40 EIEB CCc1ccc(/N=C2\NC(=O)[C@H](Cc3ccccc3Cl)S2)cc1 5931538 CVFIFOPJVBUGQK-INIZCTEOSA-N 344.867 4.364 30 40 EIEB C=CCn1cc(/C=N/Nc2nc3ccccc3n2C)c2ccccc21 7343397 ISQDHTOVRSPQOW-FYJGNVAPSA-N 329.407 4.160 30 40 EIEB CCC(=O)c1ccc(OCc2c(C#N)c(C)nn2-c2ccccc2)cc1 26910231 DNJBFBNTEYSFBD-UHFFFAOYSA-N 345.402 4.224 30 40 EIEB Cc1cc(C(F)(F)F)nc(SCc2cn3ccccc3n2)c1C#N 32117735 VPYBMJJZMYCCTO-UHFFFAOYSA-N 348.353 4.221 30 40 EIEB Cc1ccc(/N=C2\N[C@@H]3N=C(c4ccc(C)cc4)S[C@H]3S2)cc1 41097508 MNVUGUZSNAZIGP-RDJZCZTQSA-N 339.489 4.473 30 40 EIEB COc1ccc([C@H]2CCCN2C(=O)Nc2cc(C#N)ccc2C)cc1 58453518 OFYDFUXIBSLOJS-LJQANCHMSA-N 335.407 4.244 30 40 EIEB C=CCOc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)cc1 408737818 YBFRUKMWZCVZQC-ATVHPVEESA-N 339.778 4.249 30 40 EIEB O=C1c2ccccc2C(=O)N1/N=C/c1ccc(Sc2ccccc2)o1 408994473 GEGKCJUOHYPWLZ-UDWIEESQSA-N 348.383 4.061 30 40 EIEB C[C@H](Nc1oc(COc2ccccc2F)nc1C#N)c1ccccc1 108157 RFPPNSOTTHMPJK-ZDUSSCGKSA-N 337.354 4.437 30 40 EIEB O=C(ON=C(c1cccs1)c1cccs1)c1cccnc1Cl 2575348 VBVWASYVOFVBSC-UHFFFAOYSA-N 348.836 4.467 30 40 EIEB C=CCn1c(SC)nc2scc(-c3ccc(C)cc3)c2c1=O 3069840 RWHALEUKJHTRFQ-UHFFFAOYSA-N 328.462 4.341 30 40 EIEB COC(=O)c1ccc(/C=N/OCc2ccc(Cl)cc2Cl)cc1 3321211 FSSNIHNVCWLORE-DJKKODMXSA-N 338.190 4.331 30 40 EIEB O=C(O)c1cccc(N/N=C/c2cccc(OCc3ccccc3)c2)c1 4921861 GRZFXVMLAQCBNC-HYARGMPZSA-N 346.386 4.410 30 40 EIEB N#Cc1ccccc1COC(=O)c1ccc(COc2ccccc2)o1 5231206 BMEPKSKGIWCBDV-UHFFFAOYSA-N 333.343 4.087 30 40 EIEB N#Cc1c(S)[nH]c(=S)c(C#N)c1-c1ccc(Br)cc1 5763619 DTZDMUSONIRJHL-UHFFFAOYSA-N 348.250 4.206 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2)C[C@@H]1c1ccc(C)cc1 6891939 MEQUMZWBOYZVSD-TZIWHRDSSA-N 334.415 4.314 30 40 EIEB C=CCOc1ccc(NC(=O)[C@@H](C)Oc2ccccc2Cl)cc1 13709988 FMGCXIWSQRDOGS-CYBMUJFWSA-N 331.799 4.311 30 40 EIEB Cc1ccc([C@H]2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)[C@@H]32)cc1 17479842 WUKDIDPVRVJYDY-PZJWPPBQSA-N 341.410 4.401 30 40 EIEB CC/C(C)=N\N=c1/[nH]c2cc(C)c(NC(=O)C(C)C)c(C)c2s1 72228561 REFFGDLIFKNARC-JAIQZWGSSA-N 332.473 4.127 30 40 EIEB Cc1nc2cc(NC=C3C(=O)CC4(CCCCC4)CC3=O)ccc2o1 103840968 XWIFYUOYVRHXAS-UHFFFAOYSA-N 338.407 4.315 30 40 EIEB CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/OC(=O)c1cc3ccccc3oc1=O)C2 5071859 BGDRJDNVQAQSNL-BZERYYTDSA-N 339.391 4.152 30 40 EIEB O=C(Oc1oc(-c2ccco2)nc1/C=N/c1ccccc1)c1ccco1 13115887 ZBVMFYIAGCLVCR-UDWIEESQSA-N 348.314 4.497 30 40 EIEB Cc1ccc(-c2nc(C(=O)[C@H](C#N)c3ccccn3)cs2)c(C)c1 58265637 NQEWATZBHIWMEP-OAHLLOKOSA-N 333.416 4.312 30 40 EIEB O=C(CCC1CCCCC1)/N=C1\N=C2N=CC=CN2Cc2ccccc21 102943047 BCURRLOFJHHKFB-ATJXCDBQSA-N 348.450 4.090 30 40 EIEB CCCCCCCCCC[C@@H]1SCC(=O)N1c1nncs1 104267182 QUGQHHVTLXEJRG-AWEZNQCLSA-N 327.519 4.475 30 40 EIEB COC1(C(=O)Nc2ccc(OCC(C)C)c(C#N)c2)CCCCCC1 225806542 OGKYAQGWSLHJET-UHFFFAOYSA-N 344.455 4.271 30 40 EIEB COc1ccc(-c2c(-c3ccccc3)c(C)[nH]c(=N)c2C#N)c(C)c1 408980245 QBDCSGWOPWAMRX-UHFFFAOYSA-N 329.403 4.325 30 40 EIEB CNc1ccc(NC(=O)N2CCC[C@H]2[C@H](C#N)c2ccccc2)cc1 599610823 VAHFFDIOPFFQHW-MOPGFXCFSA-N 334.423 4.032 30 40 EIEB Cc1ccc(NC(=O)CSc2nc3ccccc3cc2C#N)cc1 384002 ICBUCAMTLOPSQP-UHFFFAOYSA-N 333.416 4.146 30 40 EIEB CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1 4626412 GRJADAMCJBLZIA-MAUKXSAKSA-N 329.440 4.187 30 40 EIEB CN(C)c1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1 5173047 QUABCQYORDWCJX-LFYBBSHMSA-N 330.225 4.411 30 40 EIEB Cc1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C#N)c1C 6254865 HGTRECYWQNARMY-UHFFFAOYSA-N 348.243 4.008 30 40 EIEB C=CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(C)cc1 12062914 KGIVIHQPBGXYKH-LJQANCHMSA-N 345.398 4.141 30 40 EIEB COc1cc2c(cc1OC)[C@H](c1cccs1)C1=C(CCCC1=O)N2 18197244 MFUSKTZICVNKBV-GOSISDBHSA-N 341.432 4.330 30 40 EIEB C=CCNc1ccc(-c2nc(-c3ccc(C)cc3)no2)cc1[N+](=O)[O-] 20897694 NGGDPXMYTVBPAL-UHFFFAOYSA-N 336.351 4.218 30 40 EIEB O=C(C[n+]1ccc(Cc2ccccc2)cc1)c1ccc2c(c1)CCCC2 55061388 MUBBSFFWZFIBHZ-UHFFFAOYSA-N 342.462 4.327 30 40 EIEB C=CCOc1ccc(/C=C2\C(=O)ON=C2c2ccc(Cl)cc2)cc1 59483058 FRPJGPZPHUECBQ-ATVHPVEESA-N 339.778 4.249 30 40 EIEB C=CCOc1cc(C(=O)Nc2cc(C)nn2CCC)cc2occc12 72240222 ONDZPXYACAPKEU-UHFFFAOYSA-N 339.395 4.165 30 40 EIEB CCOc1c(Cl)cc(C=C2C(=O)c3ccccc3C2=O)cc1OC 4525936 FSGUKQDPWYQHQQ-UHFFFAOYSA-N 342.778 4.210 30 40 EIEB COc1cc(/C=C/C(=O)c2cccs2)cc(Br)c1O 7739999 OTDSLWZECGQITG-SNAWJCMRSA-N 339.210 4.121 30 40 EIEB COc1ccc(Nc2nc(SC)nc(-c3ccccc3)c2C#N)cc1 7995236 GFFUZIAFTPGITB-UHFFFAOYSA-N 348.431 4.489 30 40 EIEB N#Cc1ccc(Sc2nnc(C3CCCCC3)o2)c([N+](=O)[O-])c1 8778180 CDSQDLWHFBDRNG-UHFFFAOYSA-N 330.369 4.048 30 40 EIEB C=CCOC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12 16183757 NGDGBAIWEODRJZ-UHFFFAOYSA-N 349.386 4.262 30 40 EIEB N#CC1(/N=C/c2ccc3c(c2)OCO3)c2ccccc2-c2ccccc21 22246661 JUWIAASIFXSQAO-WYMPLXKRSA-N 338.366 4.282 30 40 EIEB O=C1C(=Cc2ccc(OCc3ccccn3)cc2)C(=O)c2ccccc21 40139527 LYNLQXRJCFYFNJ-UHFFFAOYSA-N 341.366 4.123 30 40 EIEB CCCN(C)C(=O)Nc1cccc(COc2ccc(CC#N)cc2)c1 58424795 FFKATYLYMOONME-UHFFFAOYSA-N 337.423 4.205 30 40 EIEB CCn1c(=O)c(/C=N/c2ccccc2Cl)c(O)c2ccccc21 103461973 FJAYMPJOTAJOAE-RGVLZGJSSA-N 326.783 4.131 30 40 EIEB CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C[C@@]4(C)[C@@H]3CC[C@]12C 104372860 MXTKBLVVTKERGO-HJRPSSTNSA-N 330.468 4.450 30 40 EIEB COc1ccc(N/N=C2/C=C(c3ccc(C(C)C)cc3)OC2=O)cc1 408726928 WRISUULUMUCODM-PYCFMQQDSA-N 336.391 4.184 30 40 EIEB CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1cccc(C(C)=O)c1 503866 NPSCYXWDABFFRF-CIAFOILYSA-N 348.358 4.220 30 40 EIEB N#C[C@]1(c2nc3ccccc3s2)Cc2c(F)cccc2N2CCC[C@@H]21 3281647 XRLHFAJLQSUKJX-UYAOXDASSA-N 349.434 4.422 30 40 EIEB O=c1sc(/C=N/Nc2ccccc2)c(Cl)n1Cc1ccccc1 4900577 WHBTUJJOXPAIET-YBFXNURJSA-N 343.839 4.058 30 40 EIEB Cc1cc(C)nc(N/N=C/c2cccc(OCc3ccccc3)c2)n1 4919821 DPGUJVZINXIOBJ-FYJGNVAPSA-N 332.407 4.118 30 40 EIEB Cc1cccc(NC(=O)c2ncoc2-c2ccc(Cl)cc2)c1C#N 5002044 UEYQRFUGUCAMOR-UHFFFAOYSA-N 337.766 4.427 30 40 EIEB COc1cc(OC)c(/N=C2\C=C(O)C(=O)c3ccccc32)cc1Cl 13115246 FMRWMOBZGCXGAH-DEDYPNTBSA-N 343.766 4.116 30 40 EIEB C/C(=N\NS(=O)(=O)c1ccc(C(C)(C)C)cc1)[C@@H]1C[C@H]2CC[C@@H]1C2 17072457 QIEHSKBOHOBIFX-JZSOCDTFSA-N 348.512 4.075 30 40 EIEB C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O 31168155 WTKBZJAWPZXKJU-ZCLUNYJNSA-N 346.467 4.202 30 40 EIEB endogenous,in-man CC(C)N1C(=O)/C(=C\c2cccc(O)c2)S/C1=N\c1ccccc1 33294052 BQVGNDKUHZPKJN-QHHAONBESA-N 338.432 4.405 30 40 EIEB N#Cc1cc(Oc2ccc(N)cc2)c(Oc2ccc(N)cc2)cc1C#N 48522769 PPDGRTSQBUNPCA-UHFFFAOYSA-N 342.358 4.179 30 40 EIEB N#Cc1c(F)cccc1N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 58342052 RLCIIDJMVPZGKF-QGZVFWFLSA-N 338.382 4.200 30 40 EIEB Cc1ccc(N(CCC#N)C(=O)c2ncoc2-c2cccs2)cc1 71886403 BEWBULGCZSZYTA-UHFFFAOYSA-N 337.404 4.272 30 40 EIEB Cc1cc(NC(=O)N(C)Cc2ccc(C#N)cc2)ccc1N1CCCC1 76091928 OVNUEMBQTMRCQB-UHFFFAOYSA-N 348.450 4.131 30 40 EIEB CC[C@H](C)c1ccc(S(=O)(=O)N/N=C(/C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 107910204 XDNZAFQXRHXLSR-QVERHDNOSA-N 348.512 4.291 30 40 EIEB C=CCOc1ccc(NC(=S)NCc2cccc(OCC)c2)cc1 225440512 CCJFBOKZKFUAHG-UHFFFAOYSA-N 342.464 4.137 30 40 EIEB N#Cc1c(Cc2ccccc2)nn(Cc2cccc3ccccc23)c1N 225848639 SZKJQLHPEKRFSF-UHFFFAOYSA-N 338.414 4.129 30 40 EIEB Fc1cccc(/N=C/c2ccccc2I)c1 408551944 PHTXXNZKCKGVAU-CXUHLZMHSA-N 325.124 4.181 30 40 EIEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(Cl)cc2Cl)c1 408588420 BMSCWSUAPQHNGM-CAOOACKPSA-N 325.151 4.452 30 40 EIEB N#Cc1cc(-c2cccc(Cl)c2)cn(Cc2ccc(F)cc2)c1=O 1391924 BQLNBSBXQCVBIQ-UHFFFAOYSA-N 338.769 4.228 30 40 EIEB Cc1ccc[n+](CC(=O)[C@@H]2CC[C@@H]3C[C@@H]4CCCC[C@@H]4C[C@@H]3C2)c1 5734890 ONRJPHITCTVEJS-SRHPJPHMSA-N 326.504 4.484 30 40 EIEB CCNC(=S)N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 6296354 BSLFICYRZDTDPR-QGMBQPNBSA-N 342.251 4.071 30 40 EIEB CCc1nc(N[C@H](C)Cc2ccccc2)c(C#N)c2c1COC(C)(C)C2 20840254 LWYWAKSBJOLHDS-OAHLLOKOSA-N 349.478 4.410 30 40 EIEB C[C@H](N[C@@H](C)c1ccc2ccccc2c1)C(=O)Nc1cccc(C#N)c1 28351964 JIGKXDUESWFGJY-HOTGVXAUSA-N 343.430 4.389 30 40 EIEB C[C@@H](NC(=O)Cc1ccc(C#N)cc1)c1nc(-c2ccccc2)cs1 69569430 RNLXXTQLDGOALG-CQSZACIVSA-N 347.443 4.102 30 40 EIEB C=CCOc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC 83318588 XERZSVWMOCOBDB-QGOAFFKASA-N 348.402 4.066 30 40 EIEB COc1ccc(Cl)cc1CC(=O)Oc1ccc(C#N)cc1Cl 89457397 SUMMMGBAOMQWRS-UHFFFAOYSA-N 336.174 4.022 30 40 EIEB CCCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCC)c(C#N)c1 225840905 LYGSMLGZZANLJG-IBGZPJMESA-N 332.444 4.127 30 40 EIEB CCOc1ccc(C(=O)Nc2ccc(C#N)c(Cl)c2)cc1OCC 30311 NRLOPQFPDTZMFV-UHFFFAOYSA-N 344.798 4.261 30 40 EIEB biogenic,in-vitro COc1ccc(C(C)=O)cc1CO/N=C1\CSCc2ccccc21 138465 DGSPLCCKBKNSMH-CZIZESTLSA-N 341.432 4.066 30 40 EIEB CC(C)Oc1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 514048 GCRJKTWYBFDTQA-UHFFFAOYSA-N 326.421 4.148 30 40 EIEB Cc1cc(Cl)ccc1OCC(=O)Nc1sc(C)c(C)c1C#N 2748423 BICVLWUXXZGOSW-UHFFFAOYSA-N 334.828 4.216 30 40 EIEB O=C1N/C(=N/c2ccccc2F)S/C1=C\c1ccccc1Cl 5550941 QDCQRKNVKDZQLJ-ZROIWOOFSA-N 332.787 4.371 30 40 EIEB Fc1ccc(C/N=C(\S)Nc2ccc(OC(F)F)cc2)cc1 8685145 PJQJDLUIIPVZRU-UHFFFAOYSA-N 326.343 4.325 30 40 EIEB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(C#N)cc3F)c2C#N)C1 14258588 HIZGJNRGDPLYEE-SNVBAGLBSA-N 339.395 4.008 30 40 EIEB C=CCNc1ncc(-c2ccc(F)cc2)c(-c2scnc2C)n1 19562384 XJOTZBSSVTYZDQ-UHFFFAOYSA-N 326.400 4.313 30 40 EIEB Cc1cccc(OCc2nnc(SCc3cccc(C#N)c3)o2)c1 20760061 FYEDUWZBVSBNBN-UHFFFAOYSA-N 337.404 4.121 30 40 EIEB C=CCN1C(=O)c2ccccc2N[C@H]1c1cc(Cl)cc(Cl)c1O 24034503 JEOWVMQOFIPMCA-MRXNPFEDSA-N 349.217 4.452 30 40 EIEB C=CCOc1cccc(NC(=O)c2ccc(Cn3ccnc3C)cc2)c1 30940791 HYOKMTOHWWSUJM-UHFFFAOYSA-N 347.418 4.057 30 40 EIEB C=CCOc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1 32465383 ZDWIVVKAQZUXIX-UHFFFAOYSA-N 336.435 4.494 30 40 EIEB N#Cc1ccc(-c2ccc(OCc3nc(-c4ccco4)no3)cc2)cc1 48275750 AYXIBLGRHQXGKM-UHFFFAOYSA-N 343.342 4.447 30 40 EIEB Cc1sc(NC(=O)c2ccc3[nH]c(C(F)F)nc3c2)c(C#N)c1C 68316382 NAEVEGJJXJPLCZ-UHFFFAOYSA-N 346.362 4.303 30 40 EIEB CO[C@H](C(=O)Nc1ccccc1SC[C@H](C)C#N)c1ccccc1 69581106 KCIHZVZIDNFLIR-KDOFPFPSSA-N 340.448 4.265 30 40 EIEB COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(C)C2=O)c(C)c1 100297527 ZDMOMCPQPCQVAN-KFBYJWCXSA-N 338.432 4.237 30 40 EIEB C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC1=CC(=O)OC1 238739819 QFOOQUGGHZNYTN-GIYDNNGJSA-N 332.440 4.113 30 40 EIEB biogenic,in-vitro C=CCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 408574871 MGIDRLQWXDEWFT-UHFFFAOYSA-N 332.743 4.065 30 40 EIEB C=CCOc1ccc(NC(=O)[C@@H](C)Oc2cc(C)ccc2C)cc1 8104585 UGKLJLAXRPQABL-MRXNPFEDSA-N 325.408 4.274 30 40 EIEB CCOc1nc2sc(C(C)=O)c(N)c2c(-c2ccccc2)c1C#N 8706709 BQKIYNKHLPZQIC-UHFFFAOYSA-N 337.404 4.018 30 40 EIEB C/N=C(\c1ccccc1)N1CCN(Cc2cccc3ccccc23)CC1 25608693 VJWBMVUAGJFXKI-WCWDXBQESA-N 343.474 4.034 30 40 EIEB COc1cc([N+](=O)[O-])ccc1N/C(C)=C/C(=O)c1ccc(C)cc1 32100420 RGOUZJPMYFARPA-JLHYYAGUSA-N 326.352 4.110 30 40 EIEB O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccccc1 100472264 YIVNKUOMOPPVMG-QOCHGBHMSA-N 345.358 4.294 30 40 EIEB CCC(Nc1ccccc1OC)=C1C(=O)CC(c2ccccc2)CC1=O 100551741 XJTKHBVQBXAPPX-UHFFFAOYSA-N 349.430 4.487 30 40 EIEB CCCCCCC/C=C/C(=O)N1C(O)=C(C(C)=O)C(=O)[C@H]1CC(C)C 114285054 QHXAUDQIMHYILR-LPQFERQCSA-N 349.471 4.088 30 40 EIEB biogenic CC(C)(C)C(=O)C1=C(C(C)(C)C)O[C@](C)(c2ccccc2)OC1=O 715606 QSQGXJKMYBNWGN-FQEVSTJZSA-N 330.424 4.348 30 40 EIEB C/N=c1\scc(-c2ccccc2)n1/N=C/c1c[nH]c2ccccc12 3340259 JGVYFALUUXCVQR-MAGHBMQMSA-N 332.432 4.111 30 40 EIEB C#C[C@@]1(N(C)C)CC[C@H]2[C@H]3CCc4cc(OC)ccc4[C@@H]3CC[C@@]21C 4946150 XJWYLROLZBKASE-XZCBWCRCSA-N 337.507 4.485 30 40 EIEB C=CCn1c(SCCOc2ccccc2OC)nc2ccccc21 11667108 LXDPAHMJSZGNIV-UHFFFAOYSA-N 340.448 4.402 30 40 EIEB N#CCOc1ccc(NC(=O)Cc2ccc(Cl)cc2Cl)cc1 23150696 HNQKLFJRACRBGZ-UHFFFAOYSA-N 335.190 4.077 30 40 EIEB CC(=N\c1ccc(C)c(Cl)c1)/C(=N\O)C(=O)Nc1ccccc1 45920354 LAYXZMXNAJFYNR-FHCHWCQOSA-N 329.787 4.210 30 40 EIEB CCN(CC)C(=O)Nc1ccccc1COc1ccc(CC#N)cc1 48161882 CHSMQKSBBXNNFN-UHFFFAOYSA-N 337.423 4.205 30 40 EIEB CCC(C#CCN1CCCC[C@H]1c1cccnc1)(CC)OCCC#N 55246711 RIVTVWBERKXSNN-FQEVSTJZSA-N 339.483 4.101 30 40 EIEB C[C@H](CC#N)Sc1ccccc1NC(=O)CSc1ccccn1 95953361 PKBQIFMQHBZINI-CYBMUJFWSA-N 343.477 4.207 30 40 EIEB O[C@H]1c2ccccc2-c2cccc(/N=C\c3ccc4c(c3)OCO4)c21 104102176 IVEJRLJZNUGMAB-YXSIBAOTSA-N 329.355 4.228 30 40 EIEB C[C@@H]1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CC[C@@H]2C/C1=N/N 118916136 BQTJGNTXJNEPFQ-YIMUGEQBSA-N 332.532 4.341 30 40 EIEB Cc1cc(/C=N\O)cc(C)c1OC(=O)c1ccccc1Br 256051104 HSKRPKMXSJVPPR-NVMNQCDNSA-N 348.196 4.093 30 40 EIEB CN(C)c1ccc(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 5127856 KTNBKCDTFHPQKQ-ONNFQVAWSA-N 330.771 4.210 30 40 EIEB COc1ccccc1C(=O)Nc1sc2c(c1C#N)C[C@@H](C)CC2 5920809 ICSDFDGDWNJNLJ-NSHDSACASA-N 326.421 4.005 30 40 EIEB CC[C@H](C)n1c(SCC#N)nc2sc3c(c2c1=O)CCCCC3 8621339 PRAKTULAGQYMEB-NSHDSACASA-N 347.509 4.314 30 40 EIEB O=C(O/N=C/c1ccc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1 33711125 LGRHXXPVDNVYTA-CAOOACKPSA-N 339.134 4.093 30 40 EIEB CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C(/C)[C@H]2C[C@@H]3CC[C@@H]2C3)cc1 102901380 XDNZAFQXRHXLSR-KWKHDWGNSA-N 348.512 4.291 30 40 EIEB C=CCc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OCC)c1OC 408909775 ILJVRXMXQVQCRA-UHFFFAOYSA-N 348.398 4.285 30 40 EIEB Cc1cc(C)c2nc(SCC(=O)Nc3ccccc3)c(C#N)cc2c1 5986633 PLTUKHNEUOXLPA-UHFFFAOYSA-N 347.443 4.454 30 40 EIEB C=CCn1c(C)cc(-c2csc(NC(=O)c3ccncc3)n2)c1C 8709398 DJWAPUOMJZTLRU-UHFFFAOYSA-N 338.436 4.062 30 40 EIEB C#CCSc1cccc(C(=O)Nc2nn(-c3ccccc3)cc2C)c1 87255708 PHDPIWCUIFREGZ-UHFFFAOYSA-N 347.443 4.158 30 40 EIEB C#Cc1cccc(NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1 97162388 PSJMTGCJTZDBNQ-UHFFFAOYSA-N 338.838 4.038 30 40 EIEB C=CCN1CCC[C@@H]2[C@H]1[C@@H]1CC[C@@H]2N2CCc3c([nH]c4ccccc34)[C@@H]12 100765641 CTTKCTJSIDQCGZ-AYJQOQHFSA-N 347.506 4.126 30 40 EIEB CCCCC[C@](C)(OC)C(=O)Nc1ccc(OCCC)c(C#N)c1 225802501 DIKCZRUFIDMLQK-IBGZPJMESA-N 332.444 4.271 30 40 EIEB C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)O)CCC=C(C)CC[C@@H]12 585660633 SORYERHBQFTRIK-ZWKOTPCHSA-N 330.424 4.342 30 40 EIEB biogenic,in-vitro COc1ccc(-c2[nH]c(-c3ccc(OC)cc3)c(C#N)c2C#N)cc1 501310 VKZYHKVTPCEGSO-UHFFFAOYSA-N 329.359 4.109 30 40 EIEB Cc1c(/C=N/C2CCCCC2)c(O)n2c(nc3ccccc32)c1C#N 3026071 KSWKHYCALJKGBN-WSDLNYQXSA-N 332.407 4.125 30 40 EIEB N/C(Cc1ccc(Cl)cc1Cl)=N\OC(=O)/C=C/c1ccccc1 4905774 OYSISDOFNKKCRD-RMKNXTFCSA-N 349.217 4.065 30 40 EIEB COc1ccc(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(OC)c1 5128056 WIJMIAMNBXPXTG-XBXARRHUSA-N 347.754 4.162 30 40 EIEB Cc1[nH]c2ccccc2c1C1=NN(C)/C(=N/Cc2ccccc2)SC1 6510413 GXWDJRIOXCHBQS-MRCUWXFGSA-N 348.475 4.415 30 40 EIEB Cc1ccc(N/N=C2\C(=O)N(c3ccccc3)c3ccccc32)cc1 100327199 UGWMOKYQBRQWEV-ATJXCDBQSA-N 327.387 4.490 30 40 EIEB C/C(=N\c1ccc(Cl)cc1)c1c(O)c2ccccc2n(C)c1=O 100362659 WCXPQFNJZYUYRL-RGVLZGJSSA-N 326.783 4.038 30 40 EIEB COc1ccc(NC(=O)C2(c3ccc(F)cc3)CCCC2)cc1C#N 225683385 QUXVAOAZAMMMRF-UHFFFAOYSA-N 338.382 4.156 30 40 EIEB COc1ccccc1Oc1c(N)cc(C#N)n1Cc1ccccc1C 225883413 LDALWYGAJIETNO-UHFFFAOYSA-N 333.391 4.100 30 40 EIEB O=C(c1cc(Cl)sc1Cl)[C@H]1O[C@H]1C(Cl)(Cl)Cl 550730 JCXDLQVDYARZGH-PHDIDXHHSA-N 340.442 4.375 30 40 EIEB C=CCn1c(SCC(=O)C(C)(C)C)nnc1-c1ccccc1Cl 2442921 CSYKPTNDTZXMHU-UHFFFAOYSA-N 349.887 4.492 30 40 EIEB CN1/C(=C/C=N/Nc2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccccc21 4421774 JDXDUQJTANXNCY-HWFDSFFDSA-N 336.395 4.304 30 40 EIEB N#Cc1ccccc1CSCCNC(=O)Nc1ccc(Cl)cc1 8133582 YCAVKPBJSOHVRB-UHFFFAOYSA-N 345.855 4.267 30 40 EIEB CCCCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)cc1 8438741 NLUDKIYQQWZKRM-SFHVURJKSA-N 345.439 4.037 30 40 EIEB C=C(C)COc1ccc2c(COc3cccc(OC)c3)noc2c1 11853875 ALNNIKZOCNSWRZ-UHFFFAOYSA-N 325.364 4.370 30 40 EIEB biogenic COc1ccc([C@@H](C)/N=C/c2cc(Br)ccc2O)cc1 57412006 HZPFYHSKQOETIF-VDCVXVNISA-N 334.213 4.343 30 40 EIEB C=CCN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 224673553 XPRJXJWKDNWYMO-UHFFFAOYSA-N 341.354 4.087 30 40 EIEB CCCC[C@@](C)(OCC)C(=O)Nc1ccc(OC(C)C)c(C#N)c1 225825303 NXCPBBSOBYXGQF-LJQANCHMSA-N 332.444 4.269 30 40 EIEB Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccccc1 408738488 ZMZHOPAVPMJHKH-DEDYPNTBSA-N 334.379 4.448 30 40 EIEB N#CCCN(CC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1 3342772 ZGTDEXVWEKMVQJ-UHFFFAOYSA-N 347.340 4.064 30 40 EIEB O=C(/C(=C/c1ccccn1)c1nc2ccccc2[nH]1)c1ccccc1 5072591 PRAPUFUODPCQEF-VKAVYKQESA-N 325.371 4.381 30 40 EIEB COc1ccc(/C=C2\S/C(=N\c3ccccc3Cl)NC2=O)cc1 12032526 HROXESYKDDDRDE-GDNBJRDFSA-N 344.823 4.240 30 40 EIEB COc1cc(C(=O)/C=C/c2ccccc2OC(F)(F)F)ccc1O 12730172 RHUHNWWYIHHFMN-SOFGYWHQSA-N 338.281 4.196 30 40 EIEB CCOc1ccc(/N=C2/NC(=O)S/C2=C\c2ccc(O)cc2)cc1 13648390 MKAIUMDZTYINGG-WJDWOHSUSA-N 340.404 4.318 30 40 EIEB O=C1C(=Cc2csc(-c3ccc(F)cc3)n2)C(=O)c2ccccc21 14197016 AKIDDKAUDURXNX-UHFFFAOYSA-N 335.359 4.412 30 40 EIEB CCN(CC)c1nc(SC)nc(-c2ccc(Cl)cc2)c1C#N 19794132 VILVCNUNVAJIHG-UHFFFAOYSA-N 332.860 4.237 30 40 EIEB Cc1nc(N/C(N)=N/Cc2cccc3ccccc23)nc2ccccc12 19808528 QQNHCRQFXIRNQG-UHFFFAOYSA-N 341.418 4.018 30 40 EIEB C=C(C)C1(C(C)=O)[C@H]2c3ccccc3[C@@H]1c1c(OC)ccc(OC)c12 39278207 GTPKSQTXFLOVOG-CBQGHPETSA-N 334.415 4.446 30 40 EIEB N#Cc1ccc(Oc2cccc(NC(=O)N3CCC4(CCC4)C3)c2)nc1 95412338 XDBYFKNPLKNBAB-UHFFFAOYSA-N 348.406 4.153 30 40 EIEB CC[C@H](C)c1ccc(S(=O)(=O)N/N=C(/C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 106271754 XDNZAFQXRHXLSR-IXLOXJKRSA-N 348.512 4.291 30 40 EIEB 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 118917648 MIYJXPUOXINHAB-KQBFAJRKSA-N 329.484 4.099 30 40 EIEB C=CCn1c(SC)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 27460293 SIDKZHRWSUEXMA-UHFFFAOYSA-N 338.476 4.186 30 40 EIEB C=CCn1c(Sc2ncnc3c2oc2ccccc23)nnc1C1CC1 89914002 JSJAZZYLWHDFSP-UHFFFAOYSA-N 349.419 4.182 30 40 EIEB Cc1ccc(SCC(=O)N(CCC#N)c2ccc(F)cc2)c(C)c1 2664986 ZUGMSCMOLFHLLX-UHFFFAOYSA-N 342.439 4.482 30 40 EIEB C=CCN1C(=O)/C(=C\c2ccc(OCCCC)cc2)SC1=S 2674187 MLZAKZCNEUDPCP-NTCAYCPXSA-N 333.478 4.253 30 40 EIEB CC(=O)N[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 4410931 SDLZQPJEYFVSOQ-PXQJOHHUSA-N 329.484 4.023 30 40 EIEB biogenic,in-vitro O=C(/C=C/c1ccc(Br)s1)c1ccc([N+](=O)[O-])cc1 5128232 YIFSQLQSEPJVBE-FNORWQNLSA-N 338.182 4.315 30 40 EIEB COc1ccccc1/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 5361787 VLOZLSQCUXMJLE-DJKKODMXSA-N 339.273 4.068 30 40 EIEB Cc1ccc(/C=C/C(=O)C2=CN(C)C(=O)N[C@@H]2c2ccc(C)cc2)cc1 12390579 VIVPOAWWWGVMFO-QYFOZDBKSA-N 346.430 4.166 30 40 EIEB COc1ccc(N/N=C(\C#N)c2nc(-c3ccc(C)cc3)cs2)cc1 12462008 QZHMKPFOJLNHSR-HAVVHWLPSA-N 348.431 4.467 30 40 EIEB Cc1ccc(OCc2nc(C(=O)Nc3cccc(C#N)c3)cs2)cc1 12820520 LSKGUMDNAJQFBV-UHFFFAOYSA-N 349.415 4.155 30 40 EIEB CC(C)[C@@H](CNC(=O)c1ccccc1SCC#N)c1ccccc1 27629218 YYGPOPJMRHYCEY-GOSISDBHSA-N 338.476 4.472 30 40 EIEB CCC[C@@H](C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O 100571273 VQVUOEGXGXTZRM-GFCCVEGCSA-N 334.456 4.178 30 40 EIEB CCNC(=S)N/N=C/c1cc(C)n(-c2ccc(C(C)C)cc2)c1C 108056386 FKHOXXMJYBSJQF-CIAFOILYSA-N 342.512 4.035 30 40 EIEB O=C1C=C(Nc2ccc(Cc3ccncc3)cc2)C(=O)c2ccccc21 226761066 RBJFEOSJGBNMEH-UHFFFAOYSA-N 340.382 4.047 30 40 EIEB CC/N=C1\S/C(=C\c2cc(Cl)ccc2OCC)C(=O)N1CC 409108193 SFQJUWXUFGFEHM-FEGCFHEDSA-N 338.860 4.051 30 40 EIEB C=CC[C@H]1c2cccc(C(=O)O)c2C(=O)N1c1ccc(Cl)cc1 209280 NVYPJEQSYTXDEQ-HNNXBMFYSA-N 327.767 4.316 30 40 EIEB O=c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)F)oc2ccccc12 2305274 JSDPNMABYXUJDC-UHFFFAOYSA-N 346.173 4.421 30 40 EIEB CCOc1c(Cl)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1OC 4646803 DOEWBSAJIAVKOI-VCHYOVAHSA-N 349.774 4.102 30 40 EIEB CC1=CCCC[C@]1(C)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4692209 BMXUNNXIQBLUFE-BQGMYUGNSA-N 332.360 4.427 30 40 EIEB O=C1N/C(=N\c2ccc(O)cc2)S/C1=C/c1cccc2ccccc12 8436607 OMNCCWGHJNDLSQ-LDADJPATSA-N 346.411 4.437 30 40 EIEB N#Cc1ccccc1NC(=O)CNc1ccccc1-c1ccccc1 11618639 HALZKFIGKKPXPQ-UHFFFAOYSA-N 327.387 4.276 30 40 EIEB C=CCSc1nnc(NC(=O)c2ccccc2SCC=C)s1 224836134 XBBSYVGNIBOONR-UHFFFAOYSA-N 349.506 4.347 30 40 EIEB N#CCc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1 225898842 HRVOPUKMGMJDMO-UHFFFAOYSA-N 337.766 4.313 30 40 EIEB O=[N+]([O-])c1cccc(/C=N/N=C2c3ccccc3-c3ccccc32)c1 1710176 RBZUVJDUKJDKBE-FYJGNVAPSA-N 327.343 4.447 30 40 EIEB C[C@H](Oc1ccccc1C#N)C(=O)Nc1ccc(Cl)cc1Cl 3445115 INIVLNJNULARFM-JTQLQIEISA-N 335.190 4.271 30 40 EIEB CCN1C(=O)/C(=C\c2cccc(O)c2)S/C1=N\c1ccc(C)cc1 4460908 FIJHOHAKLJKISL-QHHAONBESA-N 338.432 4.325 30 40 EIEB COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(N)c2C#N)cc1 4663704 ZQIKIGUYKYNSNE-UHFFFAOYSA-N 325.371 4.355 30 40 EIEB N#Cc1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCC2 4746399 YEFVDYIYCJFAEH-UHFFFAOYSA-N 326.465 4.263 30 40 EIEB COc1cc(Cl)c(/C=N/NCc2ccccc2Cl)cc1OC 8811651 CFSPMFQGIFBGGI-KEBDBYFISA-N 339.222 4.134 30 40 EIEB CC(=O)[C@@]12O[C@]1(C)C[C@@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 12655343 LMVLICSGVDWDSM-MWBLKNHISA-N 344.495 4.037 30 40 EIEB biogenic N#C[C@@H](c1ccccc1)[C@H]1CCCCN1C(=O)c1ccnc(Cl)c1 72297927 SHXKECXFMFVRIM-DLBZAZTESA-N 339.826 4.037 30 40 EIEB CC(=O)O/N=C/c1ccc(-c2ccc(Br)cc2Cl)o1 85346677 ZILXJMBHXQCAPO-FRKPEAEDSA-N 342.576 4.260 30 40 EIEB C=C(C)CC[C@@]12O[C@H](C=C1C)C(Cl)(Cl)C(=O)C2(Cl)Cl 100350934 JQOCZZPQCHHVLC-MWLCHTKSSA-N 344.065 4.357 30 40 EIEB CC(C)c1nnc2ccc(N=C(O)N(C)[C@@H]3CCc4ccccc43)cn12 330254867 PKOJLQHWCWWARF-QGZVFWFLSA-N 349.438 4.018 30 40 EIEB COc1ccc2ccccc2c1/C=N\NC(=S)Cc1ccccc1 408722790 GKABJBBUANLHHM-STZFKDTASA-N 334.444 4.342 30 40 EIEB CCCN1C(=O)/C(=C\c2ccccc2O)S/C1=N\c1ccccc1 408911506 ZQNKJUMREBDWNB-YWKYIXQJSA-N 338.432 4.406 30 40 EIEB COC(=O)c1ccc(/N=C/c2cccn2-c2ccc(OC)cc2)cc1 408951179 HZSHSFXPPSRXRK-KGENOOAVSA-N 334.375 4.023 30 40 EIEB COc1cc2c(cc1/C=N/c1ccc(C)cc1Br)OCO2 409107957 YWBNTWVDJGEQGZ-QGMBQPNBSA-N 348.196 4.245 30 40 EIEB CCC(=O)Nc1c(C#N)c2nc3ccccc3nc2n1C1CCCCC1 503555 CJPOEPRRYSQVIK-UHFFFAOYSA-N 347.422 4.310 30 40 EIEB N#Cc1ccc(NC(=O)COc2ccc(Cl)c3ccccc23)cc1 3448183 HJEBLHYCQKTHLT-UHFFFAOYSA-N 336.778 4.382 30 40 EIEB COc1ccc([C@H](C#N)N2N=C(C)C[C@@H]2c2ccccc2)c(OC)c1 4699649 WAQZDUSJOXUGHC-MOPGFXCFSA-N 335.407 4.091 30 40 EIEB CCn1cc(Cl)c(/C=C/C(=O)c2ccc(Br)cc2)n1 6635951 SGSTVCGOGOXBRJ-BQYQJAHWSA-N 339.620 4.215 30 40 EIEB C(=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1)\c1ccco1 19807882 JCJVJMZYRSYWJE-XQNSMLJCSA-N 343.430 4.001 30 40 EIEB CC(C)OC(=O)[C@@H]1C(=O)C=C(c2ccccc2)C[C@H]1c1ccccc1 66088086 YIJYLBFWMWNLNU-FPOVZHCZSA-N 334.415 4.394 30 40 EIEB N#Cc1ccc(C(=O)Nc2ccccc2NC(=O)c2cccs2)cc1 69379327 VVYMSYKOQOPJES-UHFFFAOYSA-N 347.399 4.124 30 40 EIEB CO[C@@](C)(C(=O)[C@H](C#N)c1nc2ccccc2s1)c1ccccc1 69697512 DNKHGTCLNNKHFC-IFXJQAMLSA-N 336.416 4.034 30 40 EIEB Cc1[nH]c2ccccc2c1C1CCN(C(=O)c2cc(C#N)cs2)CC1 84281762 HRJBTVBIMQGPPL-UHFFFAOYSA-N 349.459 4.429 30 40 EIEB Cc1cc(O[C@@H](C)C(=O)Nc2ccc(CC#N)cc2)ccc1Cl 222841258 KWRFAWJVGOHFON-ZDUSSCGKSA-N 328.799 4.121 30 40 EIEB COc1ccc(C(=O)/C(=C/c2ccccc2)C(=O)C(F)(F)F)cc1 409352004 XSLCZKZJPHAZOS-PTNGSMBKSA-N 334.293 4.093 30 40 EIEB N#Cc1cccc(N2CCc3ccccc3[C@@H]2Cc2ccccc2)n1 536391976 UBFZJJVWLYNLKY-NRFANRHFSA-N 325.415 4.300 30 40 EIEB C[C@@H](NCc1cccc(C#N)c1)c1ccc(C(F)(F)F)nc1Cl 585140072 ZVUOHBCXCGXKSD-SNVBAGLBSA-N 339.748 4.476 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccco2)C[C@H]1c1ccccc1Cl 428102 KANHWBFBHPFEDX-KSSFIOAISA-N 344.794 4.252 30 40 EIEB COc1ccc([C@@H]2CC(=O)C=C3c4ccc(OC)cc4CC[C@@H]32)cc1 1556395 QFYSSUQEOPOWJN-RTWAWAEBSA-N 334.415 4.406 30 40 EIEB CCO[P@@](=O)(CCCCCC#N)Oc1ccc([N+](=O)[O-])cc1 1718774 QJFQGFAXABZDDG-QFIPXVFZSA-N 326.289 4.287 30 40 EIEB CCCC[C@](C)(OCC)C(=O)Nc1ccc(OC(C)C)cc1C#N 225825632 NATOZPITNIXKNU-IBGZPJMESA-N 332.444 4.269 30 40 EIEB COC(=O)c1ccc(C)c(/N=C/c2ccc(N3CCCC3)c(F)c2)c1 409101477 YLHVBFKIARCKQC-LPYMAVHISA-N 340.398 4.272 30 40 EIEB C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]2(O)C#CCl 2049238422 SCKRQJZQWRFQPI-OKCDGQADSA-N 348.914 4.241 30 40 EIEB CC(C)(C)c1ccc(C2=N/C(=C/c3ccc(C#N)cc3)C(=O)O2)cc1 340047 MNVRQSUMBJWXHJ-LDADJPATSA-N 330.387 4.200 30 40 EIEB COc1ccc(/C=C/C(=O)c2ccc(OC(F)F)c(OC)c2)cc1 7699265 IXLKFQQQSIPUBY-WEVVVXLNSA-N 334.318 4.201 30 40 EIEB N#Cc1ccc(C(=O)Nc2c(-c3ccccc3)nc3ccccn23)cc1 12604225 DYZXWKGFCNQHAD-UHFFFAOYSA-N 338.370 4.125 30 40 EIEB Cc1[nH]nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1Cl 95707854 KOWDGPQRRXTYBE-UHFFFAOYSA-N 334.569 4.296 30 40 EIEB CCc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1 113859018 QPSJGRPNOSTQEM-RQZCQDPDSA-N 349.184 4.376 30 40 EIEB CSc1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1 2309897 IHENSTWENJESEI-UHFFFAOYSA-N 335.244 4.180 30 40 EIEB COc1ccc([C@H]2CC(=O)N(c3ccccc3)C3=C2C(=O)CCC3)cc1 2324743 OJUSJFHTKNRQGR-GOSISDBHSA-N 347.414 4.223 30 40 EIEB C=C(C)Cn1c([C@H](C)NC(=O)c2ccccc2OC)nc2ccccc21 2721394 AUMNYSPRNGZUBG-HNNXBMFYSA-N 349.434 4.112 30 40 EIEB Cc1sc2ncnc(N/N=C/c3ccccc3OC(F)F)c2c1C 6685228 UMKBMGRDLOUOCW-QPSGOUHRSA-N 348.378 4.356 30 40 EIEB Cc1cc(C)nc(N/N=C2/C[C@@H](c3ccccc3)Oc3ccccc32)n1 38365764 JWYPVEARMDSFDJ-JHMOUWFPSA-N 344.418 4.433 30 40 EIEB CCc1cccc(C)c1NC(=O)CO/N=C(\C)c1sc(C)nc1C 42116001 CXUAHCOGPSAODV-FYJGNVAPSA-N 345.468 4.010 30 40 EIEB N#C[C@@H](C(=O)c1cnc(-c2ccccc2Cl)s1)c1ccccn1 51898270 LSTYYNHDKBQGTD-GFCCVEGCSA-N 339.807 4.349 30 40 EIEB CCN(Cc1ccc(C#N)cc1F)Cn1ccc(-c2ccccc2)n1 57963371 WILBBSPJRLILIV-UHFFFAOYSA-N 334.398 4.040 30 40 EIEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cccc(C)c3)S2)cc1 408954697 UOZIAYWXLXRGCW-SFQUDFHCSA-N 338.432 4.285 30 40 EIEB Clc1ccc(/N=C\c2ccc(N3CCOCC3)o2)cc1Cl 409020812 UEQJEKAZENDLLX-ZDLGFXPLSA-N 325.195 4.174 30 40 EIEB CCN1C(=O)/C(=C/c2ccc(-c3ccccc3C#N)o2)SC1=S 409330671 LUWLPZVNQPHNKX-DHDCSXOGSA-N 340.429 4.039 30 40 EIEB N#Cc1c(NC(=O)Cc2ccc(Cl)cc2)sc2c1CCCC2 566945 JSTUEEDSHHJVKU-UHFFFAOYSA-N 330.840 4.333 30 40 EIEB CSc1cccc(C(=O)Nc2sc3c(c2C#N)CCCC3)c1 4517498 SUCDDFMLVGZMAJ-UHFFFAOYSA-N 328.462 4.473 30 40 EIEB N#Cc1c(-c2ccccc2)cc(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1N 4663686 IXAAKBAUHNUDKR-UHFFFAOYSA-N 340.342 4.254 30 40 EIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCc4ccccc4)[C@H]3C[C@@H]12 5529911 MJVYKYYKLLTUEQ-OUUKCGNVSA-N 339.479 4.090 30 40 EIEB biogenic Cc1ccc(O)c(/C=N/CCCNc2ccc([N+](=O)[O-])cc2Cl)c1 6501436 CIIMOOBBRVWAKG-YBFXNURJSA-N 347.802 4.183 30 40 EIEB N#Cc1ccc(COc2ccc3[nH]c4ccccc4c(=O)c3c2)c(F)c1 12522161 PGNPVQSXYHKLMH-UHFFFAOYSA-N 344.345 4.271 30 40 EIEB C=CCN1COc2c(cc3c(-c4ccccc4)cc(=O)oc3c2C)C1 13654796 UOVUKUSLJAJLSA-UHFFFAOYSA-N 333.387 4.106 30 40 EIEB biogenic Cc1ccnc(SC[C@@H](O)c2ccc(Cl)cc2Cl)c1C#N 16363106 BIGKYWWKCAXTLJ-CQSZACIVSA-N 339.247 4.394 30 40 EIEB O=C1/C(=C/c2cnn(Cc3ccccc3)c2)CCOc2ccc(F)cc21 29217669 BTAUOEZUKLKWCD-LICLKQGHSA-N 348.377 4.119 30 40 EIEB C=CCn1c(N)nnc1SCc1c(C)cc(C(C)(C)C)cc1C 36394204 SUYUYTPFRPVVGY-UHFFFAOYSA-N 330.501 4.253 30 40 EIEB Cc1c([C@H](C)NCc2ccc(C#N)cc2)cnn1-c1ccc(F)cc1 62260126 ZYBKCMTYMKBVML-AWEZNQCLSA-N 334.398 4.042 30 40 EIEB CCN1/C(=C\C(=O)c2cccs2)Sc2cc3c(cc21)OCO3 102946534 OWEDGBRIKNLMQY-FRKPEAEDSA-N 331.418 4.133 30 40 EIEB C[C@@H](Nc1oc(COc2ccccc2F)nc1C#N)c1ccccc1 108167 RFPPNSOTTHMPJK-CYBMUJFWSA-N 337.354 4.437 30 40 EIEB CCOC(=O)c1ccc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 292923 JPCOGFQUCJVBSR-VCHYOVAHSA-N 332.743 4.176 30 40 EIEB C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1ccc(Br)cn1)C2 467401 JFRVHPDRVYPLSL-ZBEGNZNMSA-N 335.245 4.165 30 40 EIEB Cc1ccccc1[C@@H](C#N)C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 1614394 NVDFZCYNDNKJJY-CYBMUJFWSA-N 347.201 4.117 30 40 EIEB O=C(C(/C=N/Nc1ccccc1)=N/Nc1ccccc1)c1cccs1 4481271 VYIBLLCQBODPHX-PWIKTKKKSA-N 348.431 4.497 30 40 EIEB COc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1OC 5210875 MQZBPKNMJYCJJA-YCRREMRBSA-N 347.208 4.362 30 40 EIEB C=CCOc1cccc(NC(=O)[C@@H](CC)Oc2ccc(C)cc2)c1 8041401 XACFUUPFTGQPPV-LJQANCHMSA-N 325.408 4.356 30 40 EIEB COC(=O)c1ccc(/N=C/c2cc(F)c(N3CCCC3)cc2C)cc1 33732726 QGDUHRUSXQYKHW-LPYMAVHISA-N 340.398 4.272 30 40 EIEB O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3cccc(F)c3)n2)cc1 82371974 OMENHNOHOUPJRZ-GIJQJNRQSA-N 342.355 4.303 30 40 EIEB CCOc1c(Cl)cc(C/N=C(/O)c2cc[nH]c2C2CC2)cc1OC 330031623 BGOHHFWHFKMGGZ-UHFFFAOYSA-N 348.830 4.458 30 40 EIEB COc1ccc(/C=N/c2ccccc2C(=O)c2ccccc2)cc1O 66105 QNPUSAOBAPAYLT-HYARGMPZSA-N 331.371 4.382 30 40 EIEB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C1\Cc2ccccc2C1=O 7905208 BVBJQBCSZRKUPJ-FOWTUZBSSA-N 332.378 4.451 30 40 EIEB N#Cc1cccc(C(=O)N2CCc3sccc3[C@H]2c2ccccc2)c1 8115257 KJBWGFSOYDTBRQ-HXUWFJFHSA-N 344.439 4.408 30 40 EIEB Cc1cc(C)c2nc(NC(=O)c3ccc(C#N)cc3F)sc2c1 9141274 XEQWYSOLELLKIF-UHFFFAOYSA-N 325.368 4.176 30 40 EIEB COc1cc(Cl)c(/C=N/NCc2ccc(Cl)cc2)cc1OC 10118927 PDSFWCMJTLDVDW-KEBDBYFISA-N 339.222 4.134 30 40 EIEB COc1cc(C#N)cc(Br)c1OCc1ccc(F)cc1 11956941 ZFVZHCNGIQUNLT-UHFFFAOYSA-N 336.160 4.047 30 40 EIEB Cc1ccccc1[C@@H]1C2=C(CCCC2=O)N=C2c3ccccc3C(=O)[C@@H]21 19236974 NFVIYIMDCUFFDP-TZIWHRDSSA-N 341.410 4.401 30 40 EIEB COc1ccc(CN/N=C/c2oc3cc(C)ccc3c2C)cc1OC 20196695 DPPPQAFTZATAKA-WSDLNYQXSA-N 338.407 4.191 30 40 EIEB N#Cc1c(NC[C@H]2CCCO2)nc(-c2ccccc2)c2c1CCCC2 20589489 JBBZUNGXFWVKHJ-MRXNPFEDSA-N 333.435 4.090 30 40 EIEB CC1=C(Br)C(=O)C(C(C)C)=C/C1=N\C(=O)c1ccccc1 26787200 CJJQTGCKNMFDKH-XMHGGMMESA-N 346.224 4.102 30 40 EIEB CS[C@@H](C)C(=O)[C@@H](C#N)c1nc(-c2c(F)cccc2F)cs1 71799772 REGICQMLLRQRBO-DTWKUNHWSA-N 338.404 4.016 30 40 EIEB C=CCN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(SC)cc1 224972172 IWENQTDDLBRDCD-UHFFFAOYSA-N 347.505 4.407 30 40 EIEB CCCC[C@@](C)(OCCC)C(=O)Nc1ccc(OCC)cc1C#N 225846581 FISHPIXGGHDSIB-LJQANCHMSA-N 332.444 4.271 30 40 EIEB Oc1ccc(Br)cc1/C=N/c1ccc2ncccc2c1 1227455 KSBLJDDCHWUQGL-VXLYETTFSA-N 327.181 4.454 30 40 EIEB C=C(C)Cn1c(CCCNC(=O)C2CCCCC2)nc2ccccc21 4384998 WQRRBBQYFSNJIP-UHFFFAOYSA-N 339.483 4.242 30 40 EIEB Cc1sc(N/N=C\c2ccccc2C(=O)O)nc1-c1ccccc1 4749600 JWUAANNBWIHIPL-ODLFYWEKSA-N 337.404 4.263 30 40 EIEB CCOc1cccc(/C=N/c2ccc(Br)cc2F)c1O 5287483 XHGJGIHUWNDLTF-GIJQJNRQSA-N 338.176 4.443 30 40 EIEB CSc1cccc2sc(NC(=O)c3ccc(C#N)cc3)nc12 5299227 MFEQIMRCQKPDEC-UHFFFAOYSA-N 325.418 4.142 30 40 EIEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(F)cc3)S2)cc1 5376984 UONPHSIGAWMDMI-WJDWOHSUSA-N 326.396 4.280 30 40 EIEB CCOc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3O[C@H]1C)C2=O 5906329 ZVDISHRNPYMDSO-GHOUAXAESA-N 334.371 4.409 30 40 EIEB biogenic O=C(Nc1cccc(Cl)c1)ONC(=O)C12CC3CC(CC(C3)C1)C2 6550656 PUVDNEKRJLTMSK-UHFFFAOYSA-N 348.830 4.136 30 40 EIEB CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2)C[C@H]1c1ccc(C)cc1 6891930 MEQUMZWBOYZVSD-PZJWPPBQSA-N 334.415 4.314 30 40 EIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(C)CC4)[C@H]3C[C@@H]12 12657561 BOMYGTQQWNDLEK-WVXKDWSHSA-N 331.500 4.033 30 40 EIEB biogenic COc1cc(C(=O)Oc2ccccc2C#N)cc(Cl)c1OC(C)C 15656963 GDSJBLZLDXVLEZ-UHFFFAOYSA-N 345.782 4.227 30 40 EIEB Cc1csc([C@@H]2CCCCN2C(=O)CCc2ccc(C#N)cc2)n1 72273769 HFIPLJHRUAFBAT-KRWDZBQOSA-N 339.464 4.010 30 40 EIEB O/N=C1/c2ccccc2-c2ccc(/N=C\c3ccc4c(c3)OCO4)cc21 104102194 LASWBYPNJDHOGA-XXFFZLAZSA-N 342.354 4.373 30 40 EIEB CC(=O)[C@@]12O[C@@]1(C)C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 118916496 LMVLICSGVDWDSM-KGIOUCCPSA-N 344.495 4.037 30 40 EIEB COc1ccc2c(c1)Cc1sc(/N=C\c3ccccc3OC)nc1-2 409054435 GBSXVESLYNHCFG-JAIQZWGSSA-N 336.416 4.482 30 40 EIEB CCOc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(F)cc2)S1 5376991 CPCHEBQLWJWTFI-WJDWOHSUSA-N 342.395 4.116 30 40 EIEB N#Cc1ccc(C(=O)/C=C/c2cc(Br)ccc2F)cc1 12816553 WQNAGBFHPBAFAL-VMPITWQZSA-N 330.156 4.356 30 40 EIEB Cc1ccc(/N=C2\C(=O)Nc3cc(Br)c(C)cc32)c(C)c1 13477625 PLIZTTAJKXMPFH-UHFFFAOYSA-N 343.224 4.447 30 40 EIEB C=CCOc1ccc(NC(=O)[C@H](CC)Oc2ccc(C)cc2)cc1 14039208 IDSQXWNZSWXOCM-IBGZPJMESA-N 325.408 4.356 30 40 EIEB C[C@H](C#N)CN(C)Cc1cn(-c2ccccc2)nc1-c1ccccc1 38337457 HRRNXCIWXHZNIR-QGZVFWFLSA-N 330.435 4.131 30 40 EIEB C[C@H](C#N)CSc1ccccc1NC(=O)c1c(F)cccc1F 65453211 XKDDMZVKMDWUPG-LLVKDONJSA-N 332.375 4.469 30 40 EIEB COC(=O)/C=C\SC(=S)[C@@H]1CCC/C1=N/C1CCCCC1 104203753 MPMSPCBRWHNLJI-BVNXTNMISA-N 325.499 4.308 30 40 EIEB C=C(C)COc1cccc(C(=O)N[C@H](C)c2ccc(OC)cc2)c1 219789499 VNZWBWMBFKHILO-OAHLLOKOSA-N 325.408 4.141 30 40 EIEB COc1cc(OC)c(/C=N/c2cccc(C#N)c2)cc1Br 297404 KGJNOLBPSQCWNB-VXLYETTFSA-N 345.196 4.089 30 40 EIEB CC(C)c1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)cc1 3233145 UWVSTEFHODUFDI-KEBDBYFISA-N 333.407 4.409 30 40 EIEB C=CCNc1nc(CN2CCC(C)CC2)nc2sc3c(c12)CCC3 3476907 FRXZYEGTIMOXNM-UHFFFAOYSA-N 342.512 4.010 30 40 EIEB Fc1c(Cl)cccc1CO/N=C/Nc1ncnc2sccc12 4013864 CMPIWFJDSSCHCC-UHFFFAOYSA-N 336.779 4.056 30 40 EIEB CC(=O)NC1([C@@H]2CCCC/C2=N\Nc2ccccc2)CCCCC1 5296512 MVNWOGDGNANAIL-KYLWWAFNSA-N 327.472 4.484 30 40 EIEB CC(C)(C)c1ccc(-c2nnc(S)n2/N=C\c2ccco2)cc1 8566617 JGFIKWYPJYBTHS-WQRHYEAKSA-N 326.425 4.007 30 40 EIEB CCc1nc(N[C@@H](C)Cc2ccccc2)c(C#N)c2c1COC(C)(C)C2 20840252 LWYWAKSBJOLHDS-HNNXBMFYSA-N 349.478 4.410 30 40 EIEB C=CCNC(=O)Nc1ccc(NC(=O)c2sccc2C2CC2)cc1 58329295 ZEVSJIYHHLXPJG-UHFFFAOYSA-N 341.436 4.185 30 40 EIEB CCOc1cc(/C=C2/Oc3cc(O)ccc3C2=O)cc(Cl)c1OC 96930459 FLAHSLIXOHSFFH-VIZOYTHASA-N 346.766 4.069 30 40 EIEB FC(F)(F)c1cccc(N2CCC(/N=C/N3CCCCCC3)=N2)c1 100406851 UHKKLRYDLVCQJD-FYJGNVAPSA-N 338.377 4.133 30 40 EIEB CCCCCCCCNC(=O)C(=O)Nc1ccccc1C(C)(C)C 408707759 DSBAVEASWDQAFQ-UHFFFAOYSA-N 332.488 4.399 30 40 EIEB CC(=O)N[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1683405 SDLZQPJEYFVSOQ-OLGWUGKESA-N 329.484 4.023 30 40 EIEB biogenic C=CCn1c(SCC(=O)Nc2cccc(F)c2)nc2ccccc21 4492753 JBNSHOQQQWWWSI-UHFFFAOYSA-N 341.411 4.092 30 40 EIEB CO/N=C(\c1ccc(OCCOc2ccc(C#N)cc2)cc1)C(C)C 4748225 XSXNCWXPWUTYCH-XDOYNYLZSA-N 338.407 4.023 30 40 EIEB CC[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccco3)c2C#N)C1 5476891 DZNCNLDORMFRJB-WMADIVHISA-N 326.421 4.380 30 40 EIEB CCCC(=O)Nc1ccc(OCc2ccc(C#N)cc2)c(C(C)=O)c1 12902657 JLFUBMODZVIDOT-UHFFFAOYSA-N 336.391 4.078 30 40 EIEB COc1ccccc1/C=C1\S/C(=N\c2cccc(Cl)c2)NC1=O 13768672 GQNDQZHKHQVHSS-DHDCSXOGSA-N 344.823 4.240 30 40 EIEB Cc1ccc([C@@H]2CCCN2CC(=O)N(CCC#N)c2ccccc2)cc1 36396151 AAJDVEFRWUBMQJ-NRFANRHFSA-N 347.462 4.079 30 40 EIEB COc1ccc(-c2csc([C@@H](C#N)C(=O)C[C@H]3C=CCC3)n2)cc1 58305121 NXNBRXXYEAJERZ-BBRMVZONSA-N 338.432 4.351 30 40 EIEB Cc1nc(NC(=O)c2sccc2C2CC2)sc1SCC#N 69656802 WXMCOTFKMXJHEB-UHFFFAOYSA-N 335.479 4.258 30 40 EIEB CC#CCCCCN1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 97162429 WJEXMQGJVLJMDU-DLBZAZTESA-N 325.374 4.007 30 40 EIEB N#C[C@@H](c1ccccc1)c1ccc(NC(=O)c2ccon2)cc1Cl 104260661 KUXJJEQVLWCGBD-HNNXBMFYSA-N 337.766 4.236 30 40 EIEB Cc1cc(Br)cc(C(=O)[C@@H](C#N)c2nc(C)cs2)c1 155668340 BPEAAXDTPZYERJ-GFCCVEGCSA-N 335.226 4.013 30 40 EIEB C=CCOc1cccc(NC(=S)NCc2ccccc2OCC)c1 225443560 PDJJZDBAMRYPAU-UHFFFAOYSA-N 342.464 4.137 30 40 EIEB CCCO[C@](C)(CC)C(=O)Nc1ccc(OCC(C)C)c(C#N)c1 225839320 UIOJOTGZVVUFNL-LJQANCHMSA-N 332.444 4.127 30 40 EIEB CCOc1ccc(CC(=O)[C@@H](C#N)c2nc3ccccc3s2)cc1 2641486 KZACACDNSDIZKC-OAHLLOKOSA-N 336.416 4.114 30 40 EIEB Cc1ccc(S(=O)(=O)O[C@@H](C)c2nc3ccccc3s2)cc1 4200336 LUFVVEPVDDTGQU-LBPRGKRZSA-N 333.434 4.071 30 40 EIEB CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(F)cc1 4626425 YZUGRMIYLDTCFB-KSSFIOAISA-N 347.430 4.327 30 40 EIEB N#C[C@]1(c2nc3ccccc3[nH]2)Cc2c(F)cccc2N2CCCC[C@H]21 6566760 JRVYXULFWFUGEN-PZJWPPBQSA-N 346.409 4.079 30 40 EIEB Cc1cc(SCC(=O)Nc2ccc(C#N)cc2)nc2ccccc12 12658618 ZKZDMCQAPDWXDR-UHFFFAOYSA-N 333.416 4.146 30 40 EIEB Cc1ccc(/C=N\Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 31854483 VCAFGZQAGZDJTA-ZDLGFXPLSA-N 338.392 4.473 30 40 EIEB Cc1ccc(NC(=O)CSc2nc3c(C)cccc3cc2C#N)cc1 35312977 CZKKDJWIWKBCQK-UHFFFAOYSA-N 347.443 4.454 30 40 EIEB C=CCOc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1 43740743 NSFVCBMOPDVEES-UHFFFAOYSA-N 344.414 4.490 30 40 EIEB C[C@H]1CCC[C@@H](C)N1CC#C[C@@](O)(c1ccccc1)C1CCCC1 96194502 ATYQNPRNSQFWAE-XQBPLPMBSA-N 325.496 4.331 30 40 EIEB CC1(C)[C@H]2CC[C@@]1(C)/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2 100238153 NMBKAYQOVKPVRQ-SKRZHSQVSA-N 332.360 4.117 30 40 EIEB CCCCCCCCCNC(=O)C(=O)Nc1cccc(Cl)c1C 105421649 KAYXSKSLMVMIAQ-UHFFFAOYSA-N 338.879 4.454 30 40 EIEB C=CCOC(=O)c1ccc(OCc2ccccc2)c(Br)c1 111924660 IXFNXDKOVFUCOC-UHFFFAOYSA-N 347.208 4.371 30 40 EIEB CCOc1cc2c(cc1/C=N\c1ccc(OC)c(Cl)c1)OCO2 409096514 DOBIBCQGJAGWEQ-OCKHKDLRSA-N 333.771 4.227 30 40 EIEB Cc1ccc(C(=O)CSc2nc3c(cc2C#N)CCCC3)c(C)c1 58762 AGDQOQIUCMYKBU-UHFFFAOYSA-N 336.460 4.424 30 40 EIEB C=CCn1c([C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)nc2ccccc21 4033293 OTSFGVDRZMPAKG-KRWDZBQOSA-N 345.446 4.360 30 40 EIEB CCOc1cccc(/C=N/c2cc(OC)c(Cl)cc2OC)c1O 5291478 VWIFFFVFNVPJHU-VXLYETTFSA-N 335.787 4.212 30 40 EIEB CC1(C)CC(=O)C=C(Nc2ccccc2C(=O)NCc2ccccc2)C1 8190394 PLIKKYMCWNTDIJ-UHFFFAOYSA-N 348.446 4.302 30 40 EIEB O=C(O)c1ccccc1/C=N/Nc1ccnc2cc(Cl)ccc12 12562096 MZFFVYOLPOYTSO-KEBDBYFISA-N 325.755 4.032 30 40 EIEB C=CCSc1ccccc1C(=O)N[C@@H](C)c1ccccc1OC 224385918 FUFSVUKSGNTUBY-AWEZNQCLSA-N 327.449 4.464 30 40 EIEB C[C@H](O)c1cccc(N/C=C/C(=O)c2ccc(Br)cc2)c1 409056895 FELJBQDYFWBRAJ-VMPCVLLUSA-N 346.224 4.311 30 40 EIEB Cc1cccc(C)c1/N=C1\S/C(=C/c2ccccc2O)C(=O)N1C 4660293 PKIJGEFFHOGLPG-DOXJHMMXSA-N 338.432 4.243 30 40 EIEB CCCO[C@@H]1Oc2ccc(C)cc2C(=O)/C1=C/Nc1cccc(O)c1 6708904 USPFGMPDEZIEHA-MJLBXUHQSA-N 339.391 4.024 30 40 EIEB O=C(O)c1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1 7949630 XFWHSKTZLBZSOC-KEBDBYFISA-N 325.755 4.032 30 40 EIEB C/C(=C/C(=N\Nc1nc(C)cc(O)n1)c1ccccc1)c1ccccc1 8649210 QHGXJCQYAFKFJZ-ISIJLCPBSA-N 344.418 4.410 30 40 EIEB C/N=c1\scc(-c2ccc(C)cc2)n1/N=C/c1ccc(F)cc1 12603428 RQXOACDEXVSXKG-JZMJZRGMSA-N 325.412 4.077 30 40 EIEB O[C@H](Cc1ccccc1)/C(Cc1ccccc1)=N/Nc1ccccc1 13402512 YSGGCLOKRHTGKD-HSBRJCCXSA-N 330.431 4.301 30 40 EIEB CCCCC[C@H]1CC=C[C@H](NC(=O)OCc2ccccc2)[C@@H]1C=O 17176320 RHRJZMVAROPEFG-OTWHNJEPSA-N 329.440 4.253 30 40 EIEB Cc1ccc(C(=O)/C=C\c2c(C(F)(F)F)nn(C)c2Cl)cc1 33376508 RCFPJDVYDKRNBH-FPLPWBNLSA-N 328.721 4.297 30 40 EIEB COc1cccc2c1OC[C@H](Nc1ccc(C#N)cc1C(F)(F)F)C2 78839050 SNNCVAPJIGMMNB-CYBMUJFWSA-N 348.324 4.001 30 40 EIEB CCCCCCCCOC(=O)NCNC(=O)OCCCCCC 98050253 CKCUWUNGROKOHR-UHFFFAOYSA-N 330.469 4.337 30 40 EIEB C=CCOc1ccc(NC(=S)NCCCc2ccccc2)cc1 225385750 ZCJFGKMUWSRIIS-UHFFFAOYSA-N 326.465 4.171 30 40 EIEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\NC[C@@H]1C(=O)[C@@]2(C)CC[C@H]1C2(C)C 245241297 ZXGQKKRELFYMDK-DTVVPLPLSA-N 343.511 4.127 30 40 EIEB C=C1CC2(CC[N+](Cc3ccccc3)(Cc3ccccc3)CC2)OC1=O 1579302 FBVORFCEOVTPCM-UHFFFAOYSA-N 348.466 4.239 30 40 EIEB CC(C)(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(F)c1)C2=O 5854120 GNQBWRXKHWFFLE-YVLHZVERSA-N 340.350 4.393 30 40 EIEB CCOc1c(Cl)cc(/C=C/C(=O)c2ccc(O)cc2)cc1OC 13041786 CKNUGXXJPOLMIT-RUDMXATFSA-N 332.783 4.349 30 40 EIEB O=C(O)/C(Cl)=C(Cl)\C(O)=N\c1ccccc1C(F)(F)F 17176594 FVKVSAGSMXZGHE-FPLPWBNLSA-N 328.073 4.067 30 40 EIEB F[C@H](C(F)(F)F)C(F)(F)OCCCC(F)(F)C(F)(F)F 103537759 UUECWPLYRYEHMM-SCSAIBSYSA-N 328.121 4.474 30 40 EIEB CCCCCCCCNC(=O)C(=O)Nc1cccc(Cl)c1Cl 2318321 AZJHJZXGEFNJKR-UHFFFAOYSA-N 345.270 4.409 30 40 EIEB CCCCC[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O 5978214 BGKHCLZFGPIKKU-AHUSATQRSA-N 336.472 4.280 30 40 EIEB in-vitro CC(C)(C)[C@@H]1CCC(=O)/C(=C/Nc2ccc(N3CCOCC3)cc2)C1 6349203 JSQXLQYAJUEEGB-INFVRCAFSA-N 342.483 4.234 30 40 EIEB CCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1 16741480 ZQPGOEGMACOSHG-MRXNPFEDSA-N 341.432 4.127 30 40 EIEB N#CCOC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2 96482219 YWFGCTKYPYLOQW-PEZBUJJGSA-N 340.382 4.402 30 40 EIEB CCCCCCCC(=O)NCCCNC(=O)CCCCCCC 97941839 YRLQRANYNYOBMS-UHFFFAOYSA-N 326.525 4.330 30 40 EIEB N#C[C@H](C(=O)Nc1ccccc1Oc1ccccc1)C(=O)C1CC=CC1 102734776 QLTKVAZDSGXIPG-KRWDZBQOSA-N 346.386 4.092 30 40 EIEB COc1ccccc1NC(=O)c1cc(C)n(-c2ccc(C#N)cc2)c1C 102913964 ZDLVQQJITSONLA-UHFFFAOYSA-N 345.402 4.227 30 40 EIEB CCc1c(C)sc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1C#N 2756060 VZSBCIHLROPCGT-UHFFFAOYSA-N 349.799 4.305 30 40 EIEB C(=N/N=C(c1ccccc1)c1ccccc1)\c1ccc2c(c1)OCCO2 3379127 ALLPYOHWSSPEIG-XQNSMLJCSA-N 342.398 4.329 30 40 EIEB Cc1ccc(C[C@H]2S/C(=N\c3ccc(Cl)cc3)NC2=O)cc1 4595297 LCBASURTTNEAPL-OAHLLOKOSA-N 330.840 4.110 30 40 EIEB O=C1/C(=C/c2cccnc2)Oc2cc(OCc3ccccc3F)ccc21 5157066 QVAQXZWLBXANHW-JMIUGGIZSA-N 347.345 4.416 30 40 EIEB C#CCOc1ccc(Br)cc1CNc1cccc(C)c1 41640610 KTFJKFMTCCIZLV-UHFFFAOYSA-N 330.225 4.382 30 40 EIEB Cc1cc(N2CCCC2)c(F)cc1/C=N\c1cc(C(=O)O)ccc1C 105728378 UCEIFJOASYDPEN-UUYOSTAYSA-N 340.398 4.492 30 40 EIEB C#CCOc1ccccc1[C@@H]1SCC(=O)N1c1ccc(Cl)cc1 408558156 QFIIPQKCYOZORQ-SFHVURJKSA-N 343.835 4.131 30 40 EIEB COc1ccc2c(c1)N(C)C(=CC=C1Oc3ccccc3C1=O)S2 2038375683 FQPPZIAKRQRGSZ-UHFFFAOYSA-N 337.400 4.238 30 40 EIEB C=CCN1C(=O)S/C(=C/c2cc(C(C)C)c(OC)cc2C)C1=O 1018540 ADCFFFHIKUQGTB-MHWRWJLKSA-N 331.437 4.349 30 40 EIEB O=C(O)c1ccc(/C=N/N=C(c2ccccc2)c2ccccc2)cc1 3377862 PBQFXCLLKWQBER-PXLXIMEGSA-N 328.371 4.256 30 40 EIEB CC(C)Cn1c(SCCCC#N)nc2ccc(Cl)cc2c1=O 5449754 VYZDRCDSXPBNEX-UHFFFAOYSA-N 335.860 4.102 30 40 EIEB N#C[C@@]1(c2nc3ccccc3s2)Cc2ccccc2N2CCC[C@H]21 5660269 ZAVKEDXRHDPPNB-ICSRJNTNSA-N 331.444 4.283 30 40 EIEB Cc1cc(C(=O)COc2ccc(C#N)cc2Cl)c(C)n1C1CC1 7857103 OEOJEHXMOGTGJK-UHFFFAOYSA-N 328.799 4.227 30 40 EIEB C=CCOc1ccc(C(=O)Nc2cc(-c3ccc(C)cc3)no2)cc1 8869076 WJUBYKCIMXVQTB-UHFFFAOYSA-N 334.375 4.467 30 40 EIEB Cc1nc(OCc2ccc(Cl)cc2)c(C#N)c2c1COC(C)(C)C2 13693396 AYVXEXZMCUZHAT-UHFFFAOYSA-N 342.826 4.345 30 40 EIEB CCOC(=O)c1ccc(/N=C/c2cccn2-c2ccc(OC)cc2)cc1 59104368 SBPZXSTZIBAHTF-PXLXIMEGSA-N 348.402 4.413 30 40 EIEB Cc1cc(C)c2c(c1)OC(=O)/C(=C\Nc1ccc(F)c(Cl)c1)C2=O 226762972 SRMIVAGSCPWXKQ-WQLSENKSSA-N 345.757 4.194 30 40 EIEB Cc1cc(N2CCCC2)c(F)cc1/C=N/c1cccc(C(=O)O)c1 6235830 VVZCTYUPOGRPDT-CIAFOILYSA-N 326.371 4.183 30 40 EIEB C=CCOc1cccc(NC(=O)[C@H](C)Oc2cc(C)ccc2C)c1 8904953 AIARXQNZQVRSCI-INIZCTEOSA-N 325.408 4.274 30 40 EIEB COc1ccc([C@H]2CCCN2Cc2cn3ccccc3c2C#N)cc1 32871596 WGBVMFAPNKTLRJ-HXUWFJFHSA-N 331.419 4.157 30 40 EIEB CC(C)NC(=O)Nc1ccc(C(=O)/C=C/c2c(F)cccc2F)cc1 36834937 LWOKGHFGPOPSRG-ZHACJKMWSA-N 344.361 4.391 30 40 EIEB CC(=O)c1cccc(N/C=C/C(=O)c2ccc(Br)cc2)c1 44843423 MISKJWKVVZYXBF-MDZDMXLPSA-N 344.208 4.460 30 40 EIEB N#Cc1cccc(NCc2cn(-c3cccc(Cl)c3Cl)nn2)c1 95456995 RZPAGMUARVWABQ-UHFFFAOYSA-N 344.205 4.058 30 40 EIEB FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)[C@]1(F)OC1(F)F 100476775 QXRXEKRXJBALES-BYPYZUCNSA-N 332.496 4.013 30 40 EIEB N#Cc1cc(Br)c(OC(F)(F)F)c(C(F)(F)F)c1 169801628 XECXEDJAAXBSJZ-UHFFFAOYSA-N 334.013 4.238 30 40 EIEB C=CCNC(=O)c1ccc(OC)c(CSc2ccc(C)cc2)c1 224333379 UAYBKASDSIFAEL-UHFFFAOYSA-N 327.449 4.212 30 40 EIEB CCOC(=O)c1cccc(/N=C\c2cccc(OC)c2OC(C)C)c1 409021167 YNFUJVBRORRDQM-BKUYFWCQSA-N 341.407 4.410 30 40 EIEB CCn1cccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409296237 QCGXMSOZEKZKPR-UHFFFAOYSA-N 348.450 4.148 30 40 EIEB N#Cc1ccc(NC(=O)COc2ccc3oc4ccccc4c3c2)cc1 2643116 JZFDBLQKFVBHMK-UHFFFAOYSA-N 342.354 4.475 30 40 EIEB C[P@](=O)(O)[C@H](c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F 4119563 RWLFWCSRVOCWFZ-MRVPVSSYSA-N 338.159 4.461 30 40 EIEB CCn1c(/N=C/c2cc(Br)ccc2O)nc2ccccc21 4599667 KYDDWVBNORQETE-VCHYOVAHSA-N 344.212 4.275 30 40 EIEB C/C(=N\OC(=O)COc1ccc(Cl)cc1Cl)c1ccccc1 5005265 FJHSFDSQFMOVGS-YBFXNURJSA-N 338.190 4.340 30 40 EIEB O=C1N/C(=N/c2ccc(F)c(Cl)c2)S/C1=C/c1cccs1 5376774 LZUIACZUTOLSCX-KPKJPENVSA-N 338.816 4.432 30 40 EIEB C[C@@H](Sc1nc2ccccc2s1)C(=O)NC1(C#N)CCCCC1 5629334 JXBLCSJAPDBICB-GFCCVEGCSA-N 345.493 4.120 30 40 EIEB COc1ccc2cc(/C(C)=N/n3c(=S)[nH][nH]c3=S)ccc2c1 6904353 TZQSYYDOHZRQOC-GIJQJNRQSA-N 330.438 4.037 30 40 EIEB N#CCc1nc(-c2cccs2)c(NC(=O)c2ccccc2)s1 8917155 SRURTLSIXPXLNC-UHFFFAOYSA-N 325.418 4.190 30 40 EIEB O/N=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1 11954952 XLJZHASGRCJPIT-CAOOACKPSA-N 340.604 4.490 30 40 EIEB O=C(/C=C/Oc1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1 16399494 SETCWCADGKKWPL-CMDGGOBGSA-N 348.152 4.133 30 40 EIEB CCOc1cc(/C=C2\Sc3ccccc3C2=O)ccc1OC(C)=O 20175816 ULXUKXASBGVHLN-WQRHYEAKSA-N 340.400 4.340 30 40 EIEB COc1ccc(-c2cnc(SCC#N)n2-c2ccc(C)cc2)cc1 44085511 KSKZJUXQAJUWNT-UHFFFAOYSA-N 335.432 4.472 30 40 EIEB CCOC1(C(=O)Nc2ccc(OC(C)C)c(C#N)c2)CCCCC1 225829926 WHQWNCLAQCQODK-UHFFFAOYSA-N 330.428 4.023 30 40 EIEB O=C(O)c1ccc(-c2ccc(/C=C3\Cc4ccccc4C3=O)o2)cc1 409369171 GHMDXWNJGBQRIJ-FOWTUZBSSA-N 330.339 4.467 30 40 EIEB CCCCC1CCC(C(=O)OCC(=O)Nc2sccc2C#N)CC1 3365820 YZIHEXHSJXSQJB-UHFFFAOYSA-N 348.468 4.098 30 40 EIEB N#Cc1ccc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1 4680674 YCWJAINHIZNIOW-MHWRWJLKSA-N 326.421 4.175 30 40 EIEB C=C(C)C[C@@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=O)N(C)C 6662203 LHXRGNOOLAZLJQ-IBGZPJMESA-N 342.439 4.479 30 40 EIEB CC(=O)/C(=C\c1cccc(Br)c1)C(=O)c1ccccc1 8653281 TUTYTIFNFQSTHJ-LFIBNONCSA-N 329.193 4.304 30 40 EIEB CC(=O)/C=C1/Nc2cc(-c3ccccc3)cc(Br)c2O1 40545984 ZCSHLXVDBCEFGD-CHHVJCJISA-N 330.181 4.351 30 40 EIEB CN1/C(=C\C(=O)CSc2ccc(O)cc2)C(C)(C)c2ccccc21 59352091 XMXXWOANVKZJGL-UNOMPAQXSA-N 339.460 4.365 30 40 EIEB Cc1ccc(C(=O)/C=C(/O)C(F)(F)C(F)(F)C(F)(F)F)cc1 100244419 ZVATYOZWRRJITP-UXBLZVDNSA-N 330.199 4.453 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(C)c2)C[C@H]1c1cccs1 206589994 VLNWVYZKSGDORR-LPHOPBHVSA-N 340.444 4.376 30 40 EIEB CO[C@]1(C(=O)Nc2ccc(OCC(C)C)c(C#N)c2)CCC[C@H](C)C1 225808928 SNBBISVJODJDBK-MGPUTAFESA-N 344.455 4.127 30 40 EIEB CC[C@@H](C)Oc1ccc(/C=N/OCc2ccccc2C#N)cc1OC 408595782 OGWYVRGQXNJIGI-IKMPRTQCSA-N 338.407 4.295 30 40 EIEB Cc1cccc(/N=C\c2ccc(O)c(I)c2)c1 408961485 CMGKNVOCBQFJKI-SXGWCWSVSA-N 337.160 4.056 30 40 EIEB O=[N+]([O-])c1ccc(/C=N/N=C2c3ccccc3-c3ccccc32)cc1 1710158 BTWQRWITONDNSS-FYJGNVAPSA-N 327.343 4.447 30 40 EIEB N#Cc1c(NC(=O)c2ccc3ncsc3c2)sc2c1CCCC2 3392542 KASIGEAFDAHPOG-UHFFFAOYSA-N 339.445 4.361 30 40 EIEB C=C(C)Cn1c([C@H]2CC(=O)N(c3cccc(C)c3)C2)nc2ccccc21 4943163 HDESOYKAJYMBGM-KRWDZBQOSA-N 345.446 4.441 30 40 EIEB CC1(C)[C@H]2CC[C@]1(C)/C(=N/OC(=O)c1cc3ccccc3oc1=O)C2 5071858 BGDRJDNVQAQSNL-AOCGRWNHSA-N 339.391 4.152 30 40 EIEB CO/N=C1/C[C@@H](C)Cc2nnc(-c3ccc(Cl)cc3Cl)cc21 5211824 IDIHQEKFIQIKTB-GWHXSHPPSA-N 336.222 4.383 30 40 EIEB C=CCSc1ccccc1NS(=O)(=O)c1cc(C)ccc1C 7709690 OQWAIERUXIDURU-UHFFFAOYSA-N 333.478 4.382 30 40 EIEB C=CCOc1ccc(NC(=O)[C@H](CC)Oc2ccccc2C)cc1 8104514 PGEOJIRRWYLWDS-SFHVURJKSA-N 325.408 4.356 30 40 EIEB C=CCn1c(SCCN2CCCCC2)nnc1-c1cccc(C)c1 8343501 VAEDPVXMBUAULL-UHFFFAOYSA-N 342.512 4.018 30 40 EIEB C=CCOc1ccc(NC(=O)[C@@H](CC)Oc2ccccc2OC)cc1 8496714 IGYJFAQXWVGQCZ-QGZVFWFLSA-N 341.407 4.056 30 40 EIEB C=CCOc1cccc(NC(=O)c2ccc(CN3CCCC3)cc2)c1 10372044 CETIQBIMWKAHLQ-UHFFFAOYSA-N 336.435 4.100 30 40 EIEB N#CCSc1ccccc1NC(=O)CNc1ccc(Cl)cc1 12935662 DIDRRMWGQREWKN-UHFFFAOYSA-N 331.828 4.006 30 40 EIEB O=[N+]([O-])c1ccc(/N=C2\N=C(O)S\C2=C/c2ccccc2O)cc1 32597727 GUJFUGXEVACOIB-ZROIWOOFSA-N 341.348 4.032 30 40 EIEB COC(=O)c1ccc(/C=C/C(=O)c2sc(C(C)(C)C)nc2C)cc1 32915305 RVIYOLRJDMOTNA-DHZHZOJOSA-N 343.448 4.432 30 40 EIEB Cc1cc(C)nc([C@@H](C#N)C(=O)c2cccc(-c3nc(C)cs3)c2)n1 78869141 KFXTWMVYKPZYBN-INIZCTEOSA-N 348.431 4.015 30 40 EIEB COc1ccc(/C=N\O)cc1OCc1ccc(Cl)cc1Cl 103859203 XRTIVVWLLFXRRH-LSCVHKIXSA-N 326.179 4.389 30 40 EIEB C=CC[N+](C)(C)C[C@H](O)COc1ccc(C(C)(C)CC(C)(C)C)cc1 226068994 ZACSJTYKIVDTAJ-IBGZPJMESA-N 348.551 4.403 30 40 EIEB CCC(CC)CN(CCC#N)C(=O)c1cccc2c1OC(C)(C)C2 1615610129 CDBHZVDUYCXUAJ-UHFFFAOYSA-N 328.456 4.192 30 40 EIEB CCN1C(=O)/C(=C\c2ccccc2OC)S/C1=N/c1ccccc1 4664311 DLGASYBJMJZMMI-SXXHPKIYSA-N 338.432 4.319 30 40 EIEB CCc1ccccc1/N=C1\S/C(=C/c2cccc(O)c2)C(=O)N1C 213159823 VOBAUCFUMSLAHQ-QHHAONBESA-N 338.432 4.188 30 40 EIEB COc1cc(/N=C/c2c(O)ccc3ccccc23)cc(OC)c1OC 4705089 FQCSMBQEGMKRMM-CIAFOILYSA-N 337.375 4.322 30 40 EIEB COc1ccc2cc(/C=C/C(=O)c3ccc(N)cc3)c(Cl)nc2c1 5798504 HDEFVVGNFYIXOJ-WEVVVXLNSA-N 338.794 4.375 30 40 EIEB C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCCCCC1 8119219 HTEQKGIUBWOSSG-AWEZNQCLSA-N 345.512 4.092 30 40 EIEB CC(=O)Nc1cc2ccccc2cc1C(=O)OCc1ccc(C#N)cc1 16413019 KURDIUNSEXQKHP-UHFFFAOYSA-N 344.370 4.027 30 40 EIEB CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccs1 19923591 KWDXZUJEOXFFEH-CJNGLKHVSA-N 335.469 4.249 30 40 EIEB C=CCOc1ccc(C(=O)Nc2nc3c(s2)C[C@@H](C)CC3)cc1 20897321 HBTSYUTTYTWHHW-LBPRGKRZSA-N 328.437 4.085 30 40 EIEB Cc1nc(N)c(C#N)c(-c2ccc(N(C)C)cc2)c1-c1ccccc1 34954075 DRWIRTJDHSNAOZ-UHFFFAOYSA-N 328.419 4.244 30 40 EIEB N#CC1(NC(=O)CSc2ccc(F)c(Cl)c2)CCCCCC1 40050510 DDUVAJDEPYBTAS-UHFFFAOYSA-N 340.851 4.304 30 40 EIEB O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)[C@@H]1C(=O)c3ccccc3C1=N2 95482967 CMYNHMJHHPXPAW-QUCCMNQESA-N 345.373 4.232 30 40 EIEB CCOC(=O)[C@@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)Cc1ccccc1 103210105 LCUQLCGQFVMZFD-MLDQWQRBSA-N 340.463 4.360 30 40 EIEB CCCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCC)cc1C#N 225841113 PZZHNEWKFYEQCS-IBGZPJMESA-N 332.444 4.127 30 40 EIEB C[C@@H]1C[C@@H](C)CN(c2c(N)cc(C#N)n2Cc2ccc(Cl)cc2)C1 225867925 VPWJVXAKJGJGFU-ZIAGYGMSSA-N 342.874 4.126 30 40 EIEB COc1ccc(/C=N\Nc2ccc(C(F)(F)F)cc2)c(OC)c1C 408931839 QVRXLADGAKCCJQ-FBHDLOMBSA-N 338.329 4.477 30 40 EIEB CC(C)Oc1ccc(-c2c(-c3ccccc3)c[nH]c(=N)c2C#N)cc1 408979630 NLFNFHZCTQUFKH-UHFFFAOYSA-N 329.403 4.487 30 40 EIEB CCCCCCCCCc1cccc(N2C(N)=NC(N)=NC2(C)C)c1 1609235 OYCWDHDJTHQWFU-UHFFFAOYSA-N 343.519 4.165 30 40 EIEB C=CCSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 4675311 JDQWAWIQQOZAIZ-UHFFFAOYSA-N 328.828 4.261 30 40 EIEB CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(C#N)c(Cl)c2)c1 4696234 IPBJUDZDWOWSEO-UHFFFAOYSA-N 341.798 4.058 30 40 EIEB COc1ccc(OC)c(/C=N/Nc2nc(-c3cccs3)cs2)c1 4746629 JAUXLDOCEMKUFZ-RQZCQDPDSA-N 345.449 4.335 30 40 EIEB N#Cc1ccc(/C=C/C(=O)c2ccc(F)c(Br)c2)cc1 11335377 XYNLEYYZBWERAX-VMPITWQZSA-N 330.156 4.356 30 40 EIEB Cc1ccc2oc(=O)cc(CSc3nc(C)cc(C)c3C#N)c2c1 11865310 RWWHZYKXPVQOHY-UHFFFAOYSA-N 336.416 4.277 30 40 EIEB biogenic CC(C)(C)c1ccc(S(=O)(=O)NN=C2CCCCCCC2)cc1 17070781 SPBCRWBXBJEOJX-UHFFFAOYSA-N 336.501 4.363 30 40 EIEB O[C@H]1c2ccccc2-c2ccc(/N=C/c3ccc4c(c3)OCO4)cc21 17857836 XRSVANNHTJTWGJ-IQTGRTGDSA-N 329.355 4.228 30 40 EIEB O=C1CCCC2=C1[C@H](c1ccsc1)c1cc3c(cc1N2)OCO3 18196694 VYIXFQRWSUKKMR-QGZVFWFLSA-N 325.389 4.041 30 40 EIEB N#CCc1ccc(NC(=S)NCCCc2ccccc2Cl)cc1 225540254 CBHDNWLQENNTAM-UHFFFAOYSA-N 343.883 4.325 30 40 EIEB Cc1cc(C#N)cc(C)c1OC(=O)c1ccc(Br)cc1 256050168 CZTPRGYNQLKYTC-UHFFFAOYSA-N 330.181 4.157 30 40 EIEB COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)cc2Cl)cc1 408666435 UTDBIOKXWDCTEH-RMKNXTFCSA-N 332.783 4.262 30 40 EIEB CCCCCCCCCn1c(=O)c2c(O)n[nH]c2c2ccccc21 2274749 YKGGLMVWNGIIQS-UHFFFAOYSA-N 327.428 4.334 30 40 EIEB CC1=CC(=O)O[C@H](/C=C(\C)CCC[C@H](C)C2=CC(=O)C(C)(C)O2)C1 15193871 AVYLUTSPDMUJIF-FKZVYCBESA-N 332.440 4.263 30 40 EIEB biogenic N#Cc1nc(-c2ccc(Cl)cc2)oc1NCCOc1ccccc1 96346333 TUMDLGRKZKGZMR-UHFFFAOYSA-N 339.782 4.358 30 40 EIEB O=C(O)c1ccccc1/C=N/c1c(-c2ccco2)nc2ccccn12 107885850 VQTPLLRJLLOWOY-UDWIEESQSA-N 331.331 4.043 30 40 EIEB CCOP(=O)(OCC)C(F)(F)[C@@H](c1ccccc1)C(C#N)C#N 306145282 AHSKSVUDOHXPKU-AWEZNQCLSA-N 342.282 4.292 30 40 EIEB C=CCCCCCCCCCCC[C@@H](O)C[C@@H](O)COC(C)=O 3979032 NLBYRERHXBTBBR-RTBURBONSA-N 328.493 4.139 30 40 EIEB endogenous,in-man O=C(/C=C/c1ccccc1[N+](=O)[O-])c1nc2ccccc2n1C(F)F 8230208 XAKUCMPOFZHYRD-MDZDMXLPSA-N 343.289 4.236 30 40 EIEB C(=C\c1ccco1)\C=N\N1CCN(Cc2cccc3ccccc23)CC1 12360363 GCWSUXUUONKCKR-YZIXTFEKSA-N 345.446 4.250 30 40 EIEB Cc1cc(NC(=O)c2oc3c(C)ccc(C)c3c2C)n(CCC#N)n1 58226689 SORDRKFJJRDRMT-UHFFFAOYSA-N 336.395 4.029 30 40 EIEB CCCCCCCCCCCCCCC[C@H](O)[C@@H](CO)NC(C)=O 85894653 CRJGESKKUOMBCT-UXHICEINSA-N 343.552 4.326 30 40 EIEB COc1cccc(/N=C/c2ccccc2I)c1 408550926 KSRMPQGDGCAMHI-MHWRWJLKSA-N 337.160 4.050 30 40 EIEB Cc1ccccc1/N=C\c1cc([N+](=O)[O-])cc(Br)c1O 409103321 YALOQLHUJBRWFW-PXNMLYILSA-N 335.157 4.122 30 40 EIEB C#CCOc1ccc(/C=C2\C(=O)N(CC)c3ccccc32)cc1Cl 409114601 KLDHGYZOUWECQJ-VBKFSLOCSA-N 337.806 4.259 30 40 EIEB O=C(/C=C/c1ccc(Br)cc1)c1ccc2c(c1)OCCO2 4524865 JTGBZIJCASWRRL-XVNBXDOJSA-N 345.192 4.116 30 40 EIEB COc1ccc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1 4696377 GRHHOCAIHZVVHB-BOPFTXTBSA-N 338.432 4.204 30 40 EIEB O=C1Nc2ccc3c(oc4ccccc43)c2/C1=N\Nc1ccccc1 4827615 GTRSBTZRTWVRCS-UHFFFAOYSA-N 327.343 4.354 30 40 EIEB CC[C@@]1(C)NC(=O)N(/N=C/c2c3ccccc3cc3ccccc23)C1=O 6440613 WSJDCQFULIBXIX-XWRADEMYSA-N 345.402 4.047 30 40 EIEB COc1cc(/C=N/NCc2ccccc2Cl)cc(Cl)c1OC 8811859 UPXOGTXDTYAYSA-DJKKODMXSA-N 339.222 4.134 30 40 EIEB Cc1nc(N(C)Cc2ccccc2)c(C#N)c2c1CSC(C)(C)C2 20813877 WASIJCNKEFXERE-UHFFFAOYSA-N 337.492 4.466 30 40 EIEB Cc1nc(-c2ccccc2)nc(SCC(=O)c2ccccc2)c1C#N 27789278 XOTRSNDEVRYWNS-UHFFFAOYSA-N 345.427 4.299 30 40 EIEB N#C[C@H](NC(=O)c1ccc(Oc2ccccc2)cc1)c1ccccc1 32735997 NGNTXUCYOZDEGH-FQEVSTJZSA-N 328.371 4.474 30 40 EIEB CC(C)c1csc([C@H]2CCCN(C(=O)C3(C#N)CCCC3)C2)n1 72297222 SNIIIAJEOXGDGH-AWEZNQCLSA-N 331.485 4.056 30 40 EIEB CCN1/C(=C\C(=O)c2ccc([N+](=O)[O-])cc2)Sc2ccccc21 100943907 PMXQJZPZPXEMFH-GZTJUZNOSA-N 326.377 4.251 30 40 EIEB N#C/N=C1\NC2=C(CCC/C2=C/c2ccccc2)[C@@H](c2ccccc2)N1 102792658 LGUAJZZMPFHDJE-BKHFDQEPSA-N 340.430 4.279 30 40 EIEB C=CCSc1ccccc1C(=O)N[C@H](C)c1ccc(OC)cc1 219815037 KVPZVOAWSAHVAG-CQSZACIVSA-N 327.449 4.464 30 40 EIEB Cc1ccccc1NC(=O)CSc1nc2c(C)cccc2cc1C#N 421661 ZLJGVWCIEDGYKZ-UHFFFAOYSA-N 347.443 4.454 30 40 EIEB CCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1Cl 4854516 XGFADMYYXYWKEG-MRXNPFEDSA-N 335.831 4.205 30 40 EIEB CCOC(=O)c1c(N/C=C2/CCCCC2=O)sc2c1CCCC2 5525159 FWQXWKPBUIUCQV-QXMHVHEDSA-N 333.453 4.243 30 40 EIEB C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCCCCC1 8119220 HTEQKGIUBWOSSG-CQSZACIVSA-N 345.512 4.092 30 40 EIEB N#C[C@H](C(=O)c1ccc(-c2cnco2)cc1)c1nc2ccccc2s1 84600500 LMOGBIYLRLUREO-CQSZACIVSA-N 345.383 4.441 30 40 EIEB C=CCSc1ccccc1C(=O)N[C@@H](C)COc1ccccc1C 219816868 TULQASJFXJJCFQ-INIZCTEOSA-N 341.476 4.470 30 40 EIEB C=CCN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(OCC)cc1 224578338 HUGQWGIWQIWGSX-UHFFFAOYSA-N 345.464 4.083 30 40 EIEB CCC[C@@](C)(OCC)C(=O)Nc1ccc(OCC(C)C)cc1C#N 225822602 RFBKRRXNHVVGSJ-LJQANCHMSA-N 332.444 4.127 30 40 EIEB N#Cc1cc(N)c(Cc2ccc(Cl)cc2)n1Cc1ccc(F)cc1 225855306 WJFTZSVWBYTIFS-UHFFFAOYSA-N 339.801 4.374 30 40 EIEB C=CCOc1ccc(NC(=O)CSCc2ccccc2C)cc1 408563494 NNPXVXNMAATUKP-UHFFFAOYSA-N 327.449 4.432 30 40 EIEB CC/N=C1\S/C(=C\c2cccc(C(F)(F)F)c2)C(=O)N1CC 408859063 SJBVBTQZLVSHAH-XIDYQADBSA-N 328.359 4.018 30 40 EIEB O=C1CCCC2=C1[C@@H](c1cccs1)CC(=O)N2c1ccc(F)cc1 110421 AISWRMOFZCCZJZ-CQSZACIVSA-N 341.407 4.415 30 40 EIEB CCOc1ccc(/C=N/NCc2ccc(Cl)cc2)cc1OCC 10118758 ZMRRBVUSRDBABJ-FYJGNVAPSA-N 332.831 4.261 30 40 EIEB O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)c1cc3c(cc1N2)OCO3 18196723 JNYFNEOJMFBJRO-IBGZPJMESA-N 337.350 4.119 30 40 EIEB N#Cc1ccccc1-c1ccc(CN2C(=O)c3ccccc3C2=O)cc1 22414774 KQGALWMVXXOYIZ-UHFFFAOYSA-N 338.366 4.021 30 40 EIEB COc1cc(/C=N/Nc2ncc(Cl)cc2Cl)cc(Cl)c1O 24038133 PTIWFAUZGVUYMA-BLLMUTORSA-N 346.601 4.202 30 40 EIEB COc1ccc(Cl)cc1NC(=O)Nc1sc2c(c1C#N)CCC2 27923358 FSZABEQDWOENCI-UHFFFAOYSA-N 347.827 4.414 30 40 EIEB N#Cc1ccc(C(=O)N2CCC(c3cc4ccccc4[nH]3)CC2)cc1 65918619 AXXGFGFBLWWAIQ-UHFFFAOYSA-N 329.403 4.059 30 40 EIEB Cc1ccc(N(CCC#N)C(=O)c2cnc(-c3ccccc3)nc2)cc1 69587707 NXRKURTZYPUJMF-UHFFFAOYSA-N 342.402 4.013 30 40 EIEB C=C[C@]1(C)C=C(C(=O)O)[C@]2(CC1)OC(=O)[C@H]1C(C)(C)CCC[C@@]12C 253401595 NJINLJYSRIASTQ-DSYPUSFNSA-N 332.440 4.112 30 40 EIEB biogenic,in-vitro Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1sc2c(c1C#N)CCCC2 408816711 MCMIUVOOTHWQFX-BQYQJAHWSA-N 327.409 4.154 30 40 EIEB CCOc1cccc(/N=C\c2ccc(OCC(=O)OC(C)C)cc2)c1 409185037 QFPSBGIXSCTVBG-BKUYFWCQSA-N 341.407 4.166 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2cccs2)C[C@H]1c1ccccc1F 428062 ZMVMCBDAVKEEMP-KSSFIOAISA-N 344.407 4.207 30 40 EIEB COc1cc(/C=C2/CCCc3ccccc3C2=O)cc(OC)c1OC 1652808 ULNALHGZYSDIFI-WJDWOHSUSA-N 338.403 4.315 30 40 EIEB O=[N+]([O-])c1ccc(/C=N/N=C(c2ccccc2)c2ccccc2)cc1 2729499 CXYCXLKIMOMEMD-RCCKNPSSSA-N 329.359 4.466 30 40 EIEB C=CCn1c(C)cc(C2=NN/C(=N\c3ccc(C)cc3)SC2)c1C 5156916 IHZDHSHWJXSNQZ-UHFFFAOYSA-N 338.480 4.328 30 40 EIEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3cccc(F)c3)S2)cc1 6870427 GWXGSPXNUGCFPC-WJDWOHSUSA-N 342.395 4.116 30 40 EIEB C=CCOc1ccc(C(=O)Nc2nc(-c3ccccc3)ns2)cc1 11914982 JOEKEHSGFFBPSZ-UHFFFAOYSA-N 337.404 4.022 30 40 EIEB C=CCOc1ccc(/C=C2\SC(N3CCCCCC3)=NC2=O)cc1 12436754 QPXRIBDTVILOFE-VKAVYKQESA-N 342.464 4.098 30 40 EIEB C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@@]2(C)[C@H]1CCC1=CCOC1=O 14486555 FHQSDRHZGCMBKG-JSJNYSNDSA-N 332.440 4.113 30 40 EIEB biogenic,in-vitro O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1c[nH]c2ccccc12 17837935 ZTBMWEIGZAEHGC-CXUHLZMHSA-N 337.379 4.199 30 40 EIEB COc1cc2c(cc1OC)/C(=N\c1ccc(Cl)cc1)NC(C)(C)C2 18141210 IMFQTJBFTGELQT-UHFFFAOYSA-N 344.842 4.360 30 40 EIEB COc1ccc(/C=C/C(=O)c2nc(-c3ccccc3)[nH]c2C)c(OC)c1 36394160 GTLFRRPMTLXSST-ZRDIBKRKSA-N 348.402 4.298 30 40 EIEB C=CCOc1ccc2c(c1)CC=C1[C@@H]2CC[C@@]2(C)C(=O)/C(=N\O)C[C@@H]12 104053072 GEAGASREUCFHNN-JFEHIEQRSA-N 337.419 4.037 30 40 EIEB O=C1/C(=C2/NC=C(c3ccc(Cl)cc3)O2)Sc2ccccc21 105209420 RISDJGVBBPEQQK-WUKNDPDISA-N 327.792 4.416 30 40 EIEB N#Cc1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2c1CCC2 4071768 NCOCAPPASDHKCS-UHFFFAOYSA-N 336.338 4.380 30 40 EIEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1cc(C(C)(C)C)ccc1O 5480193 BPNBYMPOACVVKJ-XDHOZWIPSA-N 327.384 4.434 30 40 EIEB CCOc1ccc(/C=N/N=c2/[nH]c(-c3ccc(C)cc3)cs2)cc1 5953571 HOTBUNFQIOHVNL-UDWIEESQSA-N 337.448 4.385 30 40 EIEB N#Cc1cccc(COC(=O)/C=C/c2ccc(OC(F)(F)F)cc2)c1 7127811 DOVAPIDCJYLRMF-RMKNXTFCSA-N 347.292 4.213 30 40 EIEB 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 13548038 NUSUWEUUEXDJDY-PWJGREASSA-N 342.479 4.149 30 40 EIEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2onc(C)c21 13727477 DFOXBZRWJUBHIX-KRWDZBQOSA-N 338.407 4.192 30 40 EIEB O=C1C(=Cc2cnn(Cc3ccccc3Cl)c2)C(=O)c2ccccc21 14187036 AZQOGQZQIGFVPQ-UHFFFAOYSA-N 348.789 4.047 30 40 EIEB N#C[C@H](C(=O)CCCc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1 41497905 OLPJQMBPKJBCQU-MRXNPFEDSA-N 342.402 4.243 30 40 EIEB CCCOc1ccc2ccccc2c1/C=N/n1c(C)n[nH]c1=S 45926723 KDTKRDUDVIXREG-WOJGMQOQSA-N 326.425 4.073 30 40 EIEB CCc1ccc2c(c1)/C(=N/Nc1cc(Cl)cc(Cl)c1)C(=O)N2 223726368 FULCTQNYUWXOPB-UHFFFAOYSA-N 334.206 4.324 30 40 EIEB C=CCOc1ccc(NC(=S)NCCCOC2CCCCC2)cc1 225618326 AOPJSNIIQDCAQG-UHFFFAOYSA-N 348.512 4.277 30 40 EIEB N#CC1(c2ccccc2)CCN(c2ccnc(C(F)(F)F)c2)CC1 1888910709 WYGCCIKIHYGVIV-UHFFFAOYSA-N 331.341 4.162 30 40 EIEB N#Cc1ccc(-c2csc(NC(=O)CCc3ccccc3)n2)cc1 4078604 AUFPVJHWFBBZOO-UHFFFAOYSA-N 333.416 4.253 30 40 EIEB CCC[C@H](C1=C(O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O 5022017 VQVUOEGXGXTZRM-LBPRGKRZSA-N 334.456 4.178 30 40 EIEB COc1cccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 5361542 JKFCAUJSSCYBFL-DJKKODMXSA-N 339.273 4.068 30 40 EIEB COc1ccc(-c2nnc(SCCC#N)n2C2CCCCC2)cc1 6790827 ZPFSJTUTDJCELK-UHFFFAOYSA-N 342.468 4.465 30 40 EIEB Cc1cc(N/C(=N\C2CC2)c2ccc(F)cc2)n(-c2ccccc2)n1 13026639 QHRHOIKZOUKRBC-UHFFFAOYSA-N 334.398 4.341 30 40 EIEB CC(C)c1ccc(S(=O)(=O)N/N=C2/C[C@@H](C)CC(C)(C)C2)cc1 17070784 QGFBPKHFDJDZKP-DZTQIWHNSA-N 336.501 4.291 30 40 EIEB C=CCNC(=O)c1ccc(COc2cccc(Cl)c2Cl)o1 28234840 LAJOKBMAKLJLPO-UHFFFAOYSA-N 326.179 4.081 30 40 EIEB Cc1nc(N)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 34954070 LYZWUEGSASVNDC-UHFFFAOYSA-N 330.347 4.086 30 40 EIEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccccc3Cl)C2=O)s1 136340897 XONGZHNMCBUWMT-LNYDFZRASA-N 349.868 4.172 30 40 EIEB N#CCC(=O)Nc1cccc(NC(=O)Nc2cccc3c2CCCC3)c1 185729885 QOEWAFPUSSQATO-UHFFFAOYSA-N 348.406 4.062 30 40 EIEB C#CCOc1ccccc1[C@H]1SCC(=O)N1c1ccc(Cl)cc1 408558154 QFIIPQKCYOZORQ-GOSISDBHSA-N 343.835 4.131 30 40 EIEB Nc1nc(-c2ccc(Cl)cc2Cl)cn1/N=C/c1ccccc1 255067 IFMFUKXUDAVRNI-AWQFTUOYSA-N 331.206 4.321 30 40 EIEB NC(=O)c1ccccc1/N=C/c1ccccc1OCc1ccccc1 587468 IGIYLIUEWLINBM-OEAKJJBVSA-N 330.387 4.115 30 40 EIEB C=CCN1C(=O)S/C(=C/c2ccc(OC(C)C)c(Cl)c2)C1=O 981676 HZHBGIXRUIWNKR-NTEUORMPSA-N 337.828 4.350 30 40 EIEB N#Cc1ccc(COc2ccccc2C(=O)Nc2ccccc2)cc1 6231810 VFIDCIZVCLZBEF-UHFFFAOYSA-N 328.371 4.390 30 40 EIEB Cn1c(SCC#N)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2 9944430 ZTALGWUAWHETBG-LBPRGKRZSA-N 346.525 4.310 30 40 EIEB C/C(=N\Nc1nncc2ccccc12)c1cccc(C(F)(F)F)c1 15347208 OPYBSZKRDPLXBX-SSDVNMTOSA-N 330.313 4.485 30 40 EIEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1[C@H]2NC(=O)c1ccccc1 17072108 AFOSVAJXFZIRHM-HXUWFJFHSA-N 346.430 4.226 30 40 EIEB CC[C@H](C)CN(C)C(=O)Nc1cccc(Oc2ccc(C#N)cn2)c1 96422067 MMXUPOMAHBKXIA-AWEZNQCLSA-N 338.411 4.255 30 40 EIEB CC(=O)/C(=C/Nc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccccc1 100068278 QISWMJAAMURTOQ-WJDWOHSUSA-N 348.324 4.229 30 40 EIEB CCCCCCCCCCCCCCN(C)C(=O)COCC(=O)O 100932613 OVPMBNHGWDXHMV-UHFFFAOYSA-N 343.508 4.247 30 40 EIEB C#CCOC(=O)/C=C/c1ccc(OCc2ccccc2)c(Cl)c1 216885783 JVGHANIGTHXYHV-PKNBQFBNSA-N 326.779 4.109 30 40 EIEB C=CCSc1ccccc1C(=O)NCc1ccccc1OCC 219814507 ILFBJIZLFWLQNC-UHFFFAOYSA-N 327.449 4.293 30 40 EIEB C#C[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3CC[C@]2(C)O)C1 245239000 DJTOPBVAPKKSCO-KHGYNKOTSA-N 330.512 4.144 30 40 EIEB c1ccc2c(c1)CCC/C2=N\OCO/N=C1\CCCc2ccccc21 4314760 MNLLNPWQXZXYKH-DQPVQCHKSA-N 334.419 4.458 30 40 EIEB CCCCCCOc1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1 5785637 ZLAJTCGDPJIDSD-XSFVSMFZSA-N 326.444 4.499 30 40 EIEB C#CCOc1c(Cl)cc(/C=N/c2ccc(OC)cc2)cc1OC 8116404 APIXJPKACPYRBB-UDWIEESQSA-N 329.783 4.120 30 40 EIEB CCOc1cc(/C=C2\CCc3cc(OC)ccc3C2=O)ccc1OC 13140831 OQNHXPRBLFRPDT-LFIBNONCSA-N 338.403 4.315 30 40 EIEB N#Cc1c(N)nc2c(-c3ccc(Cl)cc3)cnn2c1-c1ccccc1 15085309 AYQSLXVRAACVDJ-UHFFFAOYSA-N 345.793 4.171 30 40 EIEB CC(C)OC(=O)[C@@H]1C(=O)C=C(c2ccccc2)C[C@@H]1c1ccccc1 66088089 YIJYLBFWMWNLNU-CTNGQTDRSA-N 334.415 4.394 30 40 EIEB N#CC1(NCCCCCCNC2(C#N)CCCCC2)CCCCC1 95351730 QUSSISKJJOVLJS-UHFFFAOYSA-N 330.520 4.179 30 40 EIEB Cc1ccc(/C=C2/CCOc3ccc(F)cc3C2=O)cc1[N+](=O)[O-] 96988702 LGEQTWMJHYXATF-JYRVWZFOSA-N 327.311 4.091 30 40 EIEB Nc1cccc(NC2=C(C(=O)c3ccccc3)C(=O)c3ccccc32)c1 100937722 FYVVHCXDSLNCGV-UHFFFAOYSA-N 340.382 4.171 30 40 EIEB CCCCCCCCCOC[C@H](O)COc1ccccc1[N+](=O)[O-] 104136393 POSXDFLZSCLVQT-INIZCTEOSA-N 339.432 4.102 30 40 EIEB C=C(C)COc1cccc(C(=O)N[C@H](C)COc2ccc(C)cc2)c1 219791805 QTQFYAAJMUFXLC-QGZVFWFLSA-N 339.435 4.147 30 40 EIEB C=CCNc1nnc(SCc2ncc(-c3ccccc3)o2)s1 5784653 ZXAILKZDCSAMMK-UHFFFAOYSA-N 330.438 4.083 30 40 EIEB Cc1ccc(O)c(N/C=C/C(=O)c2ccc(Br)cc2)c1 6266535 DEEBCMLREXCRIY-CMDGGOBGSA-N 332.197 4.272 30 40 EIEB CCCCC[C@@](C)(OC)C(=O)Nc1ccc(OCCC)cc1C#N 225802820 HWBDOQFXGLFVPL-LJQANCHMSA-N 332.444 4.271 30 40 EIEB CC(C)c1ccc([C@@H]2CC(=O)C3=CN[C@@H]4CCCC[C@H]4N=C3C2)cc1 250582760 WGTNDBJFAOBDBF-DFQSSKMNSA-N 336.479 4.496 30 40 EIEB COc1ccc([C@@H]2Nc3c(C#N)cc([N+](=O)[O-])cc3[C@@H]3C=CC[C@@H]32)cc1 408760206 UNSQMUQNGMHZCX-AOIWGVFYSA-N 347.374 4.302 30 40 EIEB Oc1cccc(/N=C\c2cc(Br)c(N3CCCC3)o2)c1 408859817 ZXTCMECWOCXWLP-YVLHZVERSA-N 335.201 4.099 30 40 EIEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cccc(F)c1 409295770 GBOPDBCJHCCXGP-UHFFFAOYSA-N 349.409 4.466 30 40 EIEB O=C(O/N=C/c1ccc(Cl)cc1Cl)c1cccnc1Cl 165096 JUAUHENFEZKKRL-CNHKJKLMSA-N 329.570 4.233 30 40 EIEB C=CCN1[C@@H]2CCC[C@@H]1CC(NC(=S)Nc1cccc(C)c1C)C2 1370363 PZFHMZZFEJRUSX-QZTJIDSGSA-N 343.540 4.161 30 40 EIEB N#C[C@](CC(=O)c1ccccc1)(c1ccccc1)[C@H](O)c1ccccc1 1674363 PPRQHYNRMKZYQV-DHIUTWEWSA-N 341.410 4.455 30 40 EIEB CC(C)(O)C#Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)s1 5186922 CEQGXXUEKNFDGJ-WEVVVXLNSA-N 330.836 4.420 30 40 EIEB C[C@H]1CCC[C@@H](C)N1/N=C/c1ccc(OC(F)F)cc1OC(F)F 12621347 BNPCNCCHLHRSHX-BFBYGWHESA-N 348.340 4.486 30 40 EIEB C[N+]1(C)C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1 17197007 DYXPKMWPWIBBRR-JYFOCSDGSA-N 340.393 4.091 30 40 EIEB Cc1ccccc1[C@H]1CCN(C(=O)c2cccc(C#N)c2)CCS1 219286024 NINOXQORRYKHGJ-LJQANCHMSA-N 336.460 4.187 30 40 EIEB N#Cc1ccccc1OCCCC(F)(F)C(F)(F)Br 1083811835 WLMCLKAIVGDVNV-UHFFFAOYSA-N 340.114 4.340 30 40 EIEB Cc1ccc(CNc2oc(COc3ccccc3F)nc2C#N)cc1 108106 QGKVNBGVFJTVAL-UHFFFAOYSA-N 337.354 4.185 30 40 EIEB O=C(/C=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccccc1 5693045 NMHMRDYYJLWLDY-ZRDIBKRKSA-N 336.391 4.481 30 40 EIEB COc1cc(C#N)ccc1OCCOc1c(Cl)cccc1Cl 7470605 JIEQTMJPUDVACP-UHFFFAOYSA-N 338.190 4.331 30 40 EIEB COc1cc(/C=N/O)ccc1OCc1c(Cl)cccc1Cl 11827282 QYFUTHPMDGRZPE-QGMBQPNBSA-N 326.179 4.389 30 40 EIEB O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc2[nH]c(=O)[nH]c2c1 12790730 IXXXTDPJDKZKAH-QHHAFSJGSA-N 333.174 4.059 30 40 EIEB CC(=O)c1ccccc1OCCO/N=C(\C)c1cc2ccccc2o1 14351802 OVQYHKGTSOIZIO-KGENOOAVSA-N 337.375 4.455 30 40 EIEB O=C(O)c1cc(/N=C\c2cccn2-c2ccc(Cl)cc2)ccc1O 15227479 KCDMRKSZALHZEL-JAIQZWGSSA-N 340.766 4.285 30 40 EIEB O=C(O)c1ccc(/C=C/C(=O)c2cc(Cl)cc(Cl)c2O)cc1 16400205 SDEQOYDCKFUNBB-ZZXKWVIFSA-N 337.158 4.293 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C2/CCC[C@H]3CCCC[C@H]23)c([N+](=O)[O-])c1 104255211 QXHASNYQLHTHPM-UCDRLNLMSA-N 332.360 4.261 30 40 EIEB C=CCSc1nnc(NC(=O)Nc2cccc(Cl)c2)s1 196511436 XZUHWOHNUUNRAM-UHFFFAOYSA-N 326.834 4.114 30 40 EIEB COc1c(C)cc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1C 575358241 KTKBNBMUCXXYJV-UHFFFAOYSA-N 332.215 4.328 30 40 EIEB Cc1cc(=O)oc2ccc(OC/C(=N/O)c3ccc(Cl)cc3)cc12 36282 NUQCBLCXURKQPA-SILNSSARSA-N 343.766 4.012 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccco2)C[C@@H]1c1ccc(CC)cc1 428096 AHWDGCDFAHQUDG-XLIONFOSSA-N 338.403 4.161 30 40 EIEB N#Cc1ccc(OCC(=O)c2ccc3c(c2)-c2ccccc2C3)cc1 3304768 BVKCVDVNAIKYSR-UHFFFAOYSA-N 325.367 4.391 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)nc1 4551676 PQYKKWPZBZXELK-VXLYETTFSA-N 342.742 4.349 30 40 EIEB Clc1cccc(Cl)c1CN/N=C/c1ccc(Br)o1 9195469 VZDUMMVKILRQNS-OMCISZLKSA-N 348.027 4.473 30 40 EIEB Cc1cc(C#N)cc(C)c1OC(=O)c1cccc(Br)c1 256055122 ZHKZVLCVZHJJCV-UHFFFAOYSA-N 330.181 4.157 30 40 EIEB CC/N=C1/S/C(=C/c2ccc(OCC(C)C)cc2)C(=O)N1CC 408928466 BPHIGMDMQMOTSJ-FLXQFUDPSA-N 332.469 4.034 30 40 EIEB Cc1ccc(N/C=C/C(=O)c2cccc(Br)c2)c(O)c1 409052336 CRNMMEUOYIJBTL-BQYQJAHWSA-N 332.197 4.272 30 40 EIEB Cc1ccc2nc([C@H]3CCCN3Cc3cccc(C#N)c3F)[nH]c2c1 515291955 AEFQBNSEHLWDPU-GOSISDBHSA-N 334.398 4.219 30 40 EIEB C[C@@H](C#N)N(C(=O)c1cn(Cc2ccccc2)c2ccccc12)C1CC1 598126896 KHZOGZFXENROIU-INIZCTEOSA-N 343.430 4.206 30 40 EIEB 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 618012488 ISHXLNHNDMZNMC-RNQHZNRISA-N 327.468 4.144 30 40 EIEB CCOc1cccc(/C=N/c2cc(Cl)c(OC)cc2OC)c1O 5288583 GMUFCUQOHPPJGS-VXLYETTFSA-N 335.787 4.212 30 40 EIEB CSc1nc(-c2ccc(C)cc2)c(C#N)c(N2CCCCCC2)n1 5607418 FPDIXNHAPIJXBX-UHFFFAOYSA-N 338.480 4.426 30 40 EIEB N#CCc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1 15028886 FGIMNINMQIBKLJ-UHFFFAOYSA-N 349.615 4.421 30 40 EIEB COc1cc(/C=C2/S/C(=N/c3ccccc3)N(C)C2=O)ccc1C 17154990 OTMBZSOOILDUPC-KFBYJWCXSA-N 338.432 4.237 30 40 EIEB Cc1c(C(=O)Nc2ccc(Cl)cn2)oc2c1/C(=N\O)CC(C)(C)C2 100931488 ZZAAFEPVYKPANW-NHDPSOOVSA-N 347.802 4.039 30 40 EIEB C[C@]12CN(C(=O)c3cccc4ccccc34)[C@]3(C#N)C[C@@H]1CC[C@]23C 101023540 PJPACOVDFWGWEC-ZIPUMODLSA-N 330.431 4.384 30 40 EIEB CCCCCCCCCNC(=O)C(=O)Nc1ccc(OCCC)cc1 408709771 WXHAJWLLWHLDOM-UHFFFAOYSA-N 348.487 4.281 30 40 EIEB CN(C)c1ccc(/C=C2\C(=O)ON=C2c2cccc3ccccc23)cc1 32255 KGFNCNMJXITFOM-ZHZULCJRSA-N 342.398 4.250 30 40 EIEB C=CCn1cnc2sc(C)c(-c3ccc(OCC)cc3)c2c1=O 148887 AZTXMNZEGCPBFC-UHFFFAOYSA-N 326.421 4.018 30 40 EIEB COCc1cc(C)nc(N/N=C/c2ccc(C(C)(C)C)cc2)c1C#N 4750801 AENGGDBFQYBUHP-WSDLNYQXSA-N 336.439 4.152 30 40 EIEB N#Cc1cccc(C(=O)/C=C/c2ccc(OCc3cscn3)cc2)c1 40140016 QOWWVGJNXCRJFI-RMKNXTFCSA-N 346.411 4.490 30 40 EIEB O[C@@H]1c2ccccc2-c2cccc(/N=C\c3ccc4c(c3)OCO4)c21 104102171 IVEJRLJZNUGMAB-LASRTEAHSA-N 329.355 4.228 30 40 EIEB CC1(C)OB(c2cc(C(F)(F)F)ccc2C(F)(F)F)OC1(C)C 199595089 CARIUGLFCDJHRV-UHFFFAOYSA-N 340.072 4.023 30 40 EIEB C=CCNC(=O)c1ccc(OC)c(COc2cc(C)cc(C)c2C)c1 224274004 CKFXTMYCOIBFNT-UHFFFAOYSA-N 339.435 4.115 30 40 EIEB Cc1cc(O[C@H](C)C(=O)Nc2ccc(CC#N)cc2)cc(C)c1Cl 408702467 GLXXYIOSWPATHI-CQSZACIVSA-N 342.826 4.429 30 40 EIEB C/C=C/C=N/N=C/C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1 3181489 ZOSMWBUNXSKXKF-CVYKZCLVSA-N 335.451 4.083 30 40 EIEB O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(N3CCCCC3)cc2)c1 5227493 ZCECQSRPLJFOOF-CPNJWEJPSA-N 325.368 4.041 30 40 EIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCc4ccccc4)[C@H]3C[C@H]12 5529917 MJVYKYYKLLTUEQ-CDVBAKLBSA-N 339.479 4.090 30 40 EIEB biogenic O=C1/C(=C/C2=C(O)n3c(nc4ccccc43)C2)Sc2ccccc21 5532321 OWROCTZFJWJUAE-SXGWCWSVSA-N 332.384 4.192 30 40 EIEB C=CCN1C(=O)S/C(=C/c2cccn2-c2ccc(Cl)cc2)C1=O 17167602 AHIXMDIYPQNTQL-RVDMUPIBSA-N 344.823 4.353 30 40 EIEB C=C(C)CN1C(=O)/C(=C\c2cccc3cccnc23)SC1=S 23624125 QGYSBKGQTZXYEM-NTEUORMPSA-N 326.446 4.012 30 40 EIEB N#Cc1c(NC[C@H]2CCCO2)nc(C2CCCCC2)c2c1CCC2 31807703 QGINNPQBNFKDIK-OAHLLOKOSA-N 325.456 4.081 30 40 EIEB Cc1csc([C@@H](C#N)C(=O)c2ccc3[nH]c4c(c3c2)CCCC4)n1 41521597 XPAORYDRGBSVIJ-HNNXBMFYSA-N 335.432 4.302 30 40 EIEB CCCCOc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1Cl 225874472 NRLVFNRVLSIBAG-UHFFFAOYSA-N 338.238 4.476 30 40 EIEB O=[N+]([O-])c1cc(/C=N/Nc2ccc3ccccc3n2)ccc1Cl 5332256 SNIBBPYJMPASGI-VCHYOVAHSA-N 326.743 4.242 30 40 EIEB CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]21CO1 5640437 CMBIUIQSXCSGJQ-PFAUGDHASA-N 326.436 4.237 30 40 EIEB N#Cc1ccc(CSc2nc3ccc([N+](=O)[O-])cc3s2)cc1 6027999 YWTYQSNQHCJHNR-UHFFFAOYSA-N 327.390 4.368 30 40 EIEB C/C(=N\N=C(\C(=O)c1ccccc1)c1ccccc1)c1ccccn1 6674709 CYZFUAXESNTASA-CYPLULBNSA-N 327.387 4.178 30 40 EIEB C=CCOc1ccc(/C=N/NCc2ccc(Cl)cc2)cc1OC 10119044 LZFKOCKPWXKDJV-FYJGNVAPSA-N 330.815 4.037 30 40 EIEB CC1(C)OC(C)(C)/C(=C\Nc2cc3ccccc3cc2[N+](=O)[O-])C1=O 17111590 WQBOFLQXYDBKJU-KAMYIIQDSA-N 340.379 4.200 30 40 EIEB COc1ccccc1CN/N=C/c1cc(Cl)ccc1OC(C)C 20762732 GHQARDANGCTBJQ-CIAFOILYSA-N 332.831 4.260 30 40 EIEB C/C(=N\Nc1ccc(Cl)nn1)c1ccc(N2CCCCC2)c(F)c1 57605669 UHNJEVBHHQGYAL-UDWIEESQSA-N 347.825 4.096 30 40 EIEB N#CCOc1ccc([C@@H]2Nc3ccc(C(=O)O)cc3[C@@H]3C=CC[C@@H]32)cc1 58837599 FTDBZIOENFITNH-UWVAXJGDSA-N 346.386 4.114 30 40 EIEB O=C1/C(=C/c2ccc(Br)cc2F)Cc2c(O)cccc21 89800243 HQFGTVXXCPEQDG-UXBLZVDNSA-N 333.156 4.116 30 40 EIEB Cc1cccc(/N=C\c2cc(Br)cc([N+](=O)[O-])c2O)c1 98064187 PVMSJIGMFNXCIL-PXNMLYILSA-N 335.157 4.122 30 40 EIEB Brc1ccccc1/C=N/c1ccc(N2CCOCC2)cc1 408931860 RDVLYPKCOLLMRA-CPNJWEJPSA-N 345.240 4.036 30 40 EIEB O=c1[nH]c2ccc(/N=C/c3ccccc3OCc3ccccc3)cc2[nH]1 2229110 FCASHYDCZXNFIY-LPYMAVHISA-N 343.386 4.186 30 40 EIEB CSc1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)cc1 5129658 VLUPROJXHBBMEW-NYYWCZLTSA-N 339.460 4.141 30 40 EIEB C=CCn1c(C)c(/C=N/Nc2nc3ccccc3n2C)c2ccccc21 7343399 YJSYGTZROLZXRK-HYARGMPZSA-N 343.434 4.468 30 40 EIEB C=CCn1c([C@@H]2CC(=O)N(c3ccccc3CC)C2)nc2ccccc21 7343657 UYPCVAFLZVHMFW-QGZVFWFLSA-N 345.446 4.305 30 40 EIEB C=CCN(C(=O)c1ccc2ccccc2n1)c1nc2c(s1)CCCC2 15968969 KHWDQKAYAPWFOZ-UHFFFAOYSA-N 349.459 4.403 30 40 EIEB O=C(/C=C\c1ccccc1)c1ccc(I)cc1 17157824 CEPMBXDQWOVRER-WDZFZDKYSA-N 334.156 4.187 30 40 EIEB CCc1ccc(/N=C2\S/C(=C/c3ccccc3O)C(=O)N2C)cc1 17167563 JLCJEWDTOIJVNF-QHHAONBESA-N 338.432 4.188 30 40 EIEB CC(C)c1ccc(SCc2nc3ccccc3c(=O)n2CC#N)cc1 31817759 PKBNATGBVWKPGI-UHFFFAOYSA-N 349.459 4.336 30 40 EIEB Cn1nc(C(F)(F)F)c(/C=N/O)c1SCc1ccc(Cl)cc1 100271506 HROFCKDJLKRASM-NGYBGAFCSA-N 349.765 4.193 30 40 EIEB COC(=O)c1ccccc1/N=C\c1cccn1-c1ccc(OC)cc1 408952919 NDNNVVWBNGQNIZ-STZFKDTASA-N 334.375 4.023 30 40 EIEB C[C@H]1c2ccc(F)cc2CCN1c1ccc(C(F)(F)F)c(C#N)n1 619697383 JPJFCSPKCQSWCA-JTQLQIEISA-N 335.304 4.235 30 40 EIEB Cc1ccccc1-n1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1C 4047989 YEFJYDGJGVDVDJ-SRZZPIQSSA-N 349.394 4.152 30 40 EIEB CCOc1ccc(/C=C2/S/C(=N/c3ccccc3)N(C)C2=O)cc1 12464776 KWAZHKZKMKKBCG-SXXHPKIYSA-N 338.432 4.319 30 40 EIEB Cc1ccc(C[C@H](C#N)Sc2nnc(-c3cccs3)n2C)cc1 26982061 KSVUNMMQXQKGPU-CQSZACIVSA-N 340.477 4.079 30 40 EIEB N#C[C@H](C(=O)CCc1cscn1)c1nc2cc(Cl)ccc2s1 71905016 WRAUDTIFTGCVBO-LLVKDONJSA-N 347.852 4.215 30 40 EIEB O=C(Oc1ccc(/C=N/c2cccc(CO)c2)cc1)c1ccccc1 346741 RUUYACBUGQQYTM-HYARGMPZSA-N 331.371 4.149 30 40 EIEB CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(C)o1)C2=O 5164643 FFDMPZOEEKMIGH-BOPFTXTBSA-N 341.363 4.045 30 40 EIEB COc1ccc(/C=C/C(=O)c2cc3cccc(OC)c3o2)c(OC)c1 7716030 KXHKPJDOSHDTRC-CSKARUKUSA-N 338.359 4.355 30 40 EIEB COc1ccccc1/C=C/c1nc(C#N)c(NCc2ccc(F)cc2)o1 8495881 NEEZDWQXQWONLN-DHZHZOJOSA-N 349.365 4.476 30 40 EIEB N#C[C@]12CCCC[C@@H]1C[C@@H]1CCCC[C@@]1(C#N)N2Cc1cccnc1 13116347 CQUGUAYZDBOGML-FXELSEDVSA-N 334.467 4.192 30 40 EIEB Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(C#N)c(N)n2)cc1C 19832543 XEUZSOXUQXKOOH-UHFFFAOYSA-N 343.386 4.215 30 40 EIEB C[C@H](NC(=O)CNc1ccc(C#N)cc1)c1ccc(Cl)cc1Cl 30288407 PGCMXLWKZYGYIL-NSHDSACASA-N 348.233 4.154 30 40 EIEB Cc1cc(N2CCCC2)c(F)cc1/C=N\c1cccc([N+](=O)[O-])c1 110241015 CPCBQGAELXUTIX-NDENLUEZSA-N 327.359 4.393 30 40 EIEB COc1c(Cl)cc(C=C2C(=O)c3ccccc3C2=O)cc1Cl 408914157 XIGWEJIPWUTNIT-UHFFFAOYSA-N 333.170 4.465 30 40 EIEB O=C(c1ccccc1OC(F)(F)C(F)F)C(F)(F)C(F)(F)F 575243014 SBZVLZJEPNMAOX-UHFFFAOYSA-N 340.141 4.304 30 40 EIEB COc1cc(OC)c(/C=N/c2ccc(C#N)cc2)cc1Br 65358 UTEAWIMZMMWSDJ-VXLYETTFSA-N 345.196 4.089 30 40 EIEB CC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1 386561 XHIVIPRODQKMOV-HXUWFJFHSA-N 349.430 4.197 30 40 EIEB N#CCCCCCCC(=O)c1cccc(I)c1 2392832 YNGAYZJNJBBQNV-UHFFFAOYSA-N 341.192 4.338 30 40 EIEB O=C1C(=Cc2ccc(F)c(Br)c2)C(=O)c2ccccc21 5128370 AGUFFQOZCXOZGC-UHFFFAOYSA-N 331.140 4.051 30 40 EIEB CCC(=O)Oc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O 5437263 SGVYNGVBUAIWQL-SXGWCWSVSA-N 346.741 4.411 30 40 EIEB C=CCN(CC=C)Cc1c(C)nc2ccc(OCC(C)C)cc2c1O 8717495 GUDNCQACFCTXPB-UHFFFAOYSA-N 340.467 4.458 30 40 EIEB CCN1C(=O)/C(=C\c2cccc(O)c2)S/C1=N/c1ccc(C)cc1 37492465 FIJHOHAKLJKISL-KFBYJWCXSA-N 338.432 4.325 30 40 EIEB CSc1nnc(CON=C2c3ccccc3-c3ccccc32)s1 63510595 ULTPGSQBSZUXEB-UHFFFAOYSA-N 339.445 4.210 30 40 EIEB FC(F)(F)c1ccc(C#CCN2CCO[C@H](c3ccccc3)C2)cc1 72312050 PQFZMHHQPNKGEN-IBGZPJMESA-N 345.364 4.130 30 40 EIEB C=CCOc1cccc(NC(=O)Cc2cccc(Br)c2)c1 225619011 FKDCDOWVCJCHTO-UHFFFAOYSA-N 346.224 4.195 30 40 EIEB CCn1cccc1/C=C1\SC(=Nc2ccc(Cl)cc2)NC1=O 408942189 WQBAQACVDNORMN-UVTDQMKNSA-N 331.828 4.053 30 40 EIEB CCOC(=S)Sc1c(Cl)c(Cl)nc(Cl)c1C#N 1418721 RXWOHXLZUHEKIQ-UHFFFAOYSA-N 327.645 4.327 30 40 EIEB CC1(C)CCC[C@](C)(C#CCN2CCCC[C@@H]2c2cccnc2)O1 2111372 MGHSLDDBTFCNLI-TZIWHRDSSA-N 326.484 4.350 30 40 EIEB biogenic N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCCCC2 3305527 BRKVABXMTLKOCV-UHFFFAOYSA-N 347.421 4.111 30 40 EIEB N#Cc1nc(-c2ccc(F)cc2)oc1NCCc1ccc(F)cc1 3305954 FGRRMFMLCWEJSH-UHFFFAOYSA-N 325.318 4.146 30 40 EIEB FC(F)Oc1ccccc1/C=N/Nc1ccc(C(F)(F)F)cn1 4058891 WEFMPWGBGOVKCV-QPSGOUHRSA-N 331.244 4.148 30 40 EIEB CCN1C(=O)/C(=C\c2cccs2)S/C1=N/c1ccc(OC)cc1 5897309 KMLRFNVZFZBKEU-KCWKZLLFSA-N 344.461 4.381 30 40 EIEB COc1ccc(/C=C/C(=N\Nc2ccccc2)[C@@H](C)CN(C)C)cc1 6437150 VDUAKXSYRLTBIT-GKGQZOAWSA-N 337.467 4.374 30 40 EIEB CCN(C(=O)[C@@H](C)Oc1ccc(C#N)cc1Cl)c1ccccc1 7856913 RDJAKBNWFXOVJK-CYBMUJFWSA-N 328.799 4.032 30 40 EIEB N#Cc1ccc(/C=C2/SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 9234596 BADWNLCPNUUYRM-OQLLNIDSSA-N 340.791 4.453 30 40 EIEB CSc1ccc(/N=C2\C(=O)Nc3ccc(Br)cc32)cc1 22996515 PAQZYBXLGUUZJR-UHFFFAOYSA-N 347.237 4.244 30 40 EIEB Cn1cc(C#N)cc1C(=O)N(c1cccc2cccnc12)C1CCCC1 81154497 WTKITXJNWICLAF-UHFFFAOYSA-N 344.418 4.034 30 40 EIEB C=C(C)COc1cccc(C(=O)NCCCc2ccccc2OC)c1 219786491 ZRXOFXYDGNATEG-UHFFFAOYSA-N 339.435 4.013 30 40 EIEB C=CCSc1nnc(NC(=O)c2ccc(C)cc2Cl)s1 225006264 FORTVGQQPBRRPS-UHFFFAOYSA-N 325.846 4.030 30 40 EIEB N#CCc1ccc(NC(=O)COc2cccc(Cl)c2Cl)cc1 94661 RAUKYQHXPGZDLL-UHFFFAOYSA-N 335.190 4.077 30 40 EIEB COc1cc2c(cc1OC)[C@H]1CCC3=C(CC(C)(C)CC3=O)N1CC2 526462 ZYBOHQVDOFAGMO-MRXNPFEDSA-N 341.451 4.040 30 40 EIEB biogenic COc1cc(/C=N/O)ccc1OCc1ccc(Cl)c(Cl)c1 11860703 AEPZNQKGHHDLFV-QGMBQPNBSA-N 326.179 4.389 30 40 EIEB N#Cc1ccc(NS(=O)(=O)c2ccccc2-c2ccccc2)cc1 32754897 JYJNTHYRRGSIQI-UHFFFAOYSA-N 334.400 4.026 30 40 EIEB COC(=O)c1ccc(C)c(/N=C/c2ccc(N3CCCC3)cc2C)c1 408961607 SXIMGPZLXGHNNW-HYARGMPZSA-N 336.435 4.441 30 40 EIEB CCCCOc1ccc(/C=N/N=c2/sc3ccccc3n2C)cc1 3322112 UZNGWCQFKVSFKR-UCUGPLMPSA-N 339.464 4.354 30 40 EIEB C#C[C@@]1(O)CC[C@H]2[C@H]3CCC4=Cc5oncc5C[C@@]4(C)[C@@H]3CC[C@]21C 3830627 POZRVZJJTULAOH-NCTRIBDUSA-N 337.463 4.221 30 40 EIEB Cc1ccc(/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)o1 4550875 CATCIOLOJDERMR-LZYBPNLTSA-N 328.353 4.066 30 40 EIEB O=C(/C=C/c1ccc2c(c1)OCCCO2)c1ccc(Cl)cc1O 4738052 GVOZIOWVTNRWID-QHHAFSJGSA-N 330.767 4.103 30 40 EIEB Cc1cc(=O)n(Cc2ccccc2)c(SCc2ccccc2)c1C#N 6589241 DOYDUEYAIUUUAH-UHFFFAOYSA-N 346.455 4.369 30 40 EIEB Cc1nc(SCC(=O)N(CC(C)C)CC(C)C)c(C#N)c(C)c1C 7058956 FPNOQRFNOBOEGW-UHFFFAOYSA-N 347.528 4.111 30 40 EIEB C=CCOc1ccc(NC(=O)COc2ccc(Cl)c(C)c2)cc1 14039164 KHAQHQKAHVVURY-UHFFFAOYSA-N 331.799 4.231 30 40 EIEB CC(C)(C)C(=O)NC1(C#Cc2cncc3ccccc23)CCCCC1 19082140 SEENILNRXKJXAP-UHFFFAOYSA-N 334.463 4.452 30 40 EIEB COc1ccc(CN(C(=O)c2ccc(C#N)cc2)[C@@H](C)C2CC2)cc1 32753980 DMOJTRWFSHMHPA-HNNXBMFYSA-N 334.419 4.008 30 40 EIEB N#Cc1ccc2nc([C@H]3CCN(Cc4ccccc4Cl)C3)[nH]c2c1 35446831 DTZFRIKHCNUTEA-HNNXBMFYSA-N 336.826 4.077 30 40 EIEB biogenic,in-vitro CCCn1c(O)c(/N=N/c2ccc(Cl)cc2)c(C)c(C#N)c1=O 39871376 NORMOEJYNZSGEN-FMQUCBEESA-N 330.775 4.213 30 40 EIEB CC(C)(C)[C@H](NCCC(=O)Nc1sccc1C#N)c1cccs1 40155750 VMZNFXMAKHZMMF-OAHLLOKOSA-N 347.509 4.387 30 40 EIEB N#CCN(C(=O)c1cc(-c2cccs2)nc2ccccc12)C1CC1 63448473 LMMMHZHUZYGPCP-UHFFFAOYSA-N 333.416 4.091 30 40 EIEB Cc1occc1-c1nnc(SCC#Cc2ccc(Cl)cc2)o1 75094308 VGOZPSDZVWCERI-UHFFFAOYSA-N 330.796 4.435 30 40 EIEB OC(=Nc1scnc1-c1ccccc1)[C@H]1COc2ccccc2O1 330031613 BDCNEHJGDJTHNE-OAHLLOKOSA-N 338.388 4.238 30 40 EIEB O=[N+]([O-])c1ccccc1N/N=C/C(Br)=C/c1ccccc1 4923270 PVZQZCZOOHLKSO-HLXADAOKSA-N 346.184 4.429 30 40 EIEB Fc1ccc2[nH]c3c(c2c1)CN(/C(S)=N/Cc1ccccc1)CC3 13635406 WLTRZYJECILGQH-UHFFFAOYSA-N 339.439 4.151 30 40 EIEB COc1ccc2[nH]cc(C3=CCN(c4ccc(C#N)cc4F)CC3)c2c1 58406310 RZMVEGKIWIZXOS-UHFFFAOYSA-N 347.393 4.481 30 40 EIEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/Nc2ccccc2)o1 58822591 OLJWFSWBPNFKIQ-XDHOZWIPSA-N 337.335 4.309 30 40 EIEB N#C[C@@H](C(=O)c1ccc(F)c(C(F)(F)F)c1)c1nc2ccccc2o1 67799245 PKWMDHVWDJAVEX-JTQLQIEISA-N 348.255 4.476 30 40 EIEB O=C(/C=C/c1cccc(F)c1)Nc1cccc(C#Cc2ccccn2)c1 84609789 HFEWLATXTRWJNL-ACCUITESSA-N 342.373 4.272 30 40 EIEB CCOc1ccc(NC(=O)C2(c3ccccc3)CCCC2)c(C#N)c1 225676046 HZOBGJICWKWBIF-UHFFFAOYSA-N 334.419 4.407 30 40 EIEB CCCO[C@@]1(C(=O)Nc2ccc(OCC)c(C#N)c2)CCC[C@H](C)C1 225854498 OQLRQXAMYZXLAE-YWZLYKJASA-N 344.455 4.271 30 40 EIEB C=C(C)COc1ccc([C@H]2N=C(O)c3ccccc3O2)cc1OC 2137983 YHAPJHQNXDQHMD-IBGZPJMESA-N 325.364 4.046 30 40 EIEB biogenic Cc1ccc(NC(=O)[C@@H](C#N)C(=O)c2ccc(C(C)(C)C)cc2)cc1 2631225 RDZPWHJANCMKNT-SFHVURJKSA-N 334.419 4.254 30 40 EIEB CC(C)(C)n1cnc2cc(/N=C/c3cccc([N+](=O)[O-])c3O)ccc21 4663625 YGTGGZWUNNAXPS-VXLYETTFSA-N 338.367 4.156 30 40 EIEB O=C(O/N=C(/C(=O)c1ccccc1)c1ccccc1)c1ccccc1 4722301 QPEVDCROSJPIIE-ZBJSNUHESA-N 329.355 4.131 30 40 EIEB N#Cc1c(Cl)nc(N/N=C/c2ccc(O)cc2)c(Cl)c1Cl 5295957 UBYTUJUDLKDMIU-NGYBGAFCSA-N 341.585 4.065 30 40 EIEB N#Cc1ccc(COc2ccc(NC(=O)c3ccccc3)cc2)cc1 8120931 NJOMUQOMLBMRLI-UHFFFAOYSA-N 328.371 4.390 30 40 EIEB COc1ccc(C(=O)/C=C\Nc2ccc(OC(F)(F)F)cc2)cc1 13467537 OLKVKLRZDGAKND-KHPPLWFESA-N 337.297 4.402 30 40 EIEB CC1(C)[C@H]2CC[C@@]1(C)C/C2=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 100098260 BSYMUVFXIGDNNZ-QOYKXCHLSA-N 332.360 4.117 30 40 EIEB CCCCCCCCNC(=O)C(=O)Nc1cccc2ccccc12 100999731 UGLNFVUILLWGTH-UHFFFAOYSA-N 326.440 4.255 30 40 EIEB CCCCOc1ccc(NC(=O)C2(OCC)CCCCC2)c(C#N)c1 225830077 MKESGWGABRXCFA-UHFFFAOYSA-N 344.455 4.415 30 40 EIEB Cc1ccc(/N=C/c2ccc(Br)s2)cc1[N+](=O)[O-] 96025 CJAMDYWDDWYOIX-VGOFMYFVSA-N 325.187 4.478 30 40 EIEB Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/C(C)(C)C)cc1 272087 SKDGBLREHOWRGE-CPNJWEJPSA-N 330.453 4.013 30 40 EIEB Cc1ccccc1C[C@@H]1S/C(=N/c2ccc(Cl)cc2)NC1=O 5752691 YEYUDVMRSGMWDR-HNNXBMFYSA-N 330.840 4.110 30 40 EIEB N#Cc1cccc(CSc2nc(C3CC3)n(-c3ccccc3)n2)c1 6549525 WIZMAOWOZSXYHL-UHFFFAOYSA-N 332.432 4.309 30 40 EIEB N#Cc1ccc(OC(=O)COc2ccc3oc4c(c3c2)CCCC4)cc1 7658191 UTYFROMOKUQRGJ-UHFFFAOYSA-N 347.370 4.168 30 40 EIEB Cc1cccc(C)c1/N=C1\S/C(=C/c2cccc(O)c2)C(=O)N1C 17155003 LHSWYVATZJAMMB-DOXJHMMXSA-N 338.432 4.243 30 40 EIEB CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1ccccc1C)C2=O 20503953 IIXIWBWRBCMJQB-UNOMPAQXSA-N 337.419 4.159 30 40 EIEB COc1cc(C#N)ccc1OC(=O)c1cc(Cl)sc1Cl 32557180 JEZGCJALIYVKSX-UHFFFAOYSA-N 328.176 4.154 30 40 EIEB COc1cc(N2CCOCC2)ccc1/C=N/c1ccc(C(C)C)cc1 409240141 ROTZZEAJKPFGFR-PXLXIMEGSA-N 338.451 4.406 30 40 EIEB CSc1ccc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)cc1 4660162 OALXKQLHAPTATF-GDNBJRDFSA-N 344.436 4.439 30 40 EIEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccccc1Cl 9377748 JGLKSAXXYRHLNG-UHFFFAOYSA-N 325.755 4.156 30 40 EIEB O=C1CCCC2=C1[C@@H](c1ccccc1F)c1cc3c(cc1N2)OCO3 18196726 OEUAYZSLUKLPKD-IBGZPJMESA-N 337.350 4.119 30 40 EIEB CCNc1oc(-c2ccc(COc3ccc(C)c(C)c3)o2)nc1C#N 33026978 GFSDQXSUWACZNJ-UHFFFAOYSA-N 337.379 4.434 30 40 EIEB N#Cc1ccc(CNC2(c3ccc(Cl)cc3)CCOCC2)cc1 78665149 HSYHUTKDCWWJOS-UHFFFAOYSA-N 326.827 4.007 30 40 EIEB C=CCN(c1ccccc1C)S(=O)(=O)c1ccc(SC)cc1 224971213 ZKANEOBCGOCGHF-UHFFFAOYSA-N 333.478 4.098 30 40 EIEB CCC[C@@](C)(OCC)C(=O)Nc1ccc(OCC(C)C)c(C#N)c1 225822231 VSFXLWRDNKIROU-LJQANCHMSA-N 332.444 4.127 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C/c2cccc(OCc3ccccc3)c2)nc1 408899880 RKCDQVINUHPRHU-CIAFOILYSA-N 348.362 4.015 30 40 EIEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cccc(/C=N\O)c1 409089844 KPMWVEBSPYAXDZ-LSCVHKIXSA-N 326.230 4.214 30 40 EIEB CC(=O)Nc1ccc(/N=C/c2cc(C)n(-c3ccccn3)c2C)cc1 409229048 IYRQLCITSFLQCC-LPYMAVHISA-N 332.407 4.198 30 40 EIEB COc1ccc(NC(=O)c2ccc(/N=C/c3ccccc3O)cc2)cc1 3084682 YMXHFRWYABZYKZ-HYARGMPZSA-N 346.386 4.404 30 40 EIEB O/N=C1\[C@H]2CC[C@H](C2)[C@H]1N(CCc1ccccc1)Cc1ccccc1 6927343 PSTFDYKKBTVVQV-OFAWVNTQSA-N 334.463 4.360 30 40 EIEB COc1cc2c(cc1OC)[C@@H](c1ccsc1)C1=C(CCCC1=O)N2 18196945 KQMMYYOLESNPKJ-GOSISDBHSA-N 341.432 4.330 30 40 EIEB Cc1csc([C@@H](C#N)C(=O)c2sc(-c3ccccc3)nc2C)n1 41518831 RGSCRRUBAMLZLG-ZDUSSCGKSA-N 339.445 4.374 30 40 EIEB C[C@]1(O)CC(=O)C=C(c2ccc(-c3ccc(Br)cc3)o2)C1 95532073 YTCLQCUMCPUWFG-QGZVFWFLSA-N 347.208 4.206 30 40 EIEB O=C1Oc2ccccc2C(=O)/C1=C/Nc1ccc(Cl)c(Cl)c1 100391852 ZGYFEBKGLAJZBN-FLIBITNWSA-N 334.158 4.091 30 40 EIEB COc1cc(/C=N\O)ccc1OCc1ccc(Cl)c(Cl)c1 103845851 AEPZNQKGHHDLFV-LSCVHKIXSA-N 326.179 4.389 30 40 EIEB C=CCOc1ccc(C(=O)Nc2ccc(CC)cc2)cc1OCC 408535547 ZNEZIDNDRAJXMF-UHFFFAOYSA-N 325.408 4.465 30 40 EIEB O=[N+]([O-])c1ccc(N/N=C\c2cccc(Oc3ccccc3)c2)nc1 408748874 CKNCTTVHQOWZLE-NDENLUEZSA-N 334.335 4.228 30 40 EIEB CCN(CC)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 239968 YMYYHCPMIIWOPS-UHFFFAOYSA-N 339.464 4.207 30 40 EIEB N#Cc1c(Cl)c(Cl)c2nnc(-c3ccc(F)cc3)n2c1Cl 1434284 DQUHDKPIPZMVPJ-UHFFFAOYSA-N 341.560 4.367 30 40 EIEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCCCC4)[C@H]3C[C@H]12 4084922 HGUYEXNOAZEXIV-DRJBRKBZSA-N 331.500 4.177 30 40 EIEB biogenic N#Cc1ccc(NC(=O)CNc2ccccc2-c2ccccc2)cc1 11618720 BIBIWEKRWGUDQP-UHFFFAOYSA-N 327.387 4.276 30 40 EIEB COc1ccc(CN/N=C(\C)c2cccc3ccccc23)cc1OC 20196130 QBAPZBWGBKFODR-HZHRSRAPSA-N 334.419 4.371 30 40 EIEB Cc1ccc(C[C@H](C#N)Sc2nc(CC3CCCC3)n[nH]2)cc1 31798140 GTBHTWJDIIPYKW-MRXNPFEDSA-N 326.469 4.073 30 40 EIEB Cc1ccc([C@H]2C[C@H]2C(=O)Nc2nc(C)c(SCC#N)s2)s1 69418889 FYZNPQCCXZVKMK-WDEREUQCSA-N 349.506 4.179 30 40 EIEB Cc1cccc(N/C=C(/C(=O)c2ccccc2)C(=O)C(F)(F)F)c1 100862420 UNQNWXPCTPYGMJ-PTNGSMBKSA-N 333.309 4.305 30 40 EIEB 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 118925925 INESPPDNHLGBPH-CMYFSFSVSA-N 342.479 4.149 30 40 EIEB CO[C@]1(C(=O)Nc2ccc(OCC(C)C)cc2C#N)CCC[C@H](C)C1 225809509 ZEHNRKZVKJLDKQ-MGPUTAFESA-N 344.455 4.127 30 40 EIEB C[C@]12CC[C@@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C#CCl 253617513 SCKRQJZQWRFQPI-WZGFBNHNSA-N 348.914 4.241 30 40 EIEB N#CCc1nc(CSc2nc3ccc([N+](=O)[O-])cc3s2)cs1 3191477 JQJFNRVNINVTNP-UHFFFAOYSA-N 348.434 4.019 30 40 EIEB O=C(OC/C(O)=N/C1CC1)c1cc(-c2ccccc2)nc2ccccc12 3250505 PMUIYXWLOLPVQM-UHFFFAOYSA-N 346.386 4.178 30 40 EIEB CCOc1cc(/C=N/Nc2cc(C)c3cccc(C)c3n2)ccc1O 5006914 SCVAIYICTMCFHU-CIAFOILYSA-N 335.407 4.402 30 40 EIEB O=C1N/C(=N/c2ccc(F)c(Cl)c2)S/C1=C\c1ccc(O)cc1 5376349 FOLKFXCYLMOWMP-AUWJEWJLSA-N 348.786 4.076 30 40 EIEB N#Cc1c(Cl)nsc1N/N=C/c1ccc(Cl)cc1Cl 5816237 SJNMPMBDZFRTEE-FZSIALSZSA-N 331.615 4.421 30 40 EIEB C#CCOc1ccc(Br)cc1CNc1ccc(OC)cc1 41641191 VWBWHRVWXJMLEY-UHFFFAOYSA-N 346.224 4.082 30 40 EIEB C=CCN1CCC(N[C@H](c2cccc(C(F)(F)F)c2)C2CC2)CC1 91334245 AKOUDCADEQERTM-SFHVURJKSA-N 338.417 4.397 30 40 EIEB Cc1cc(C)c(C#N)c(NCc2cccnc2OCc2ccccc2)n1 97476301 AYAVKCSWLTZJKL-UHFFFAOYSA-N 344.418 4.156 30 40 EIEB Cc1nc(NC(=O)c2oc3c(c2C)/C(=N\O)CC(C)(C)C3)sc1C 100931491 LLCDNMGQTUAWFV-JAIQZWGSSA-N 347.440 4.064 30 40 EIEB CCOC(=O)c1cccc(/N=C\c2cccn2-c2ccc(O)cc2)c1 409021565 NTECQNJAFYVJLN-STZFKDTASA-N 334.375 4.110 30 40 EIEB C=CCO[C@H]1CC2(CCN(C(=O)C3(F)CC3)CC2)c2cc(C)ccc21 1565544533 KKGKCTHYPPGYNV-SFHVURJKSA-N 343.442 4.005 30 40 EIEB Cc1cccc(-n2c(Cc3ccccc3)nnc2S[C@H](C)C#N)c1 4491126 AQAJSLFTDRBHNH-OAHLLOKOSA-N 334.448 4.171 30 40 EIEB Cc1nn(Cc2ccccc2)c(C)c1/C=C1\Cc2ccccc2C1=O 7742160 CCORHDYMHFWULE-CPNJWEJPSA-N 328.415 4.371 30 40 EIEB O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)c1ccc(F)c(F)c1 8079155 JHSDYFANHJOEMR-DAFODLJHSA-N 336.721 4.286 30 40 EIEB C/C(=N/Nc1ccccc1)c1cc2c(C)c(C)c(=O)oc2c(C)c1O 96343764 YVOAUEYNOFKJTQ-STZFKDTASA-N 336.391 4.260 30 40 EIEB F[C@H](C(F)(F)F)C(F)(F)COC(F)(F)[C@H](F)C(F)(F)F 103537922 GQQWJNYJEIXIED-STHAYSLISA-N 332.084 4.032 30 40 EIEB CCCCCCCC[C@H](O)/C=C/C=C/C=C/[C@H](O)CCCC(=O)O 137067608 NGTXCORNXNELNU-GTIBUSQDSA-N 338.488 4.382 30 40 EIEB C=CCSc1ccccc1C(=O)Nc1cccc(C(=O)OC)c1 219809961 RHZNTUKLAAPUNA-UHFFFAOYSA-N 327.405 4.004 30 40 EIEB C#C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@]2(C)O)C1 253604719 DJTOPBVAPKKSCO-VCRFCNJVSA-N 330.512 4.144 30 40 EIEB C=CCOc1ccc(C(=O)Nc2ccc(F)c(C)c2)cc1OCC 408618780 GNNPGVCQCFFCKW-UHFFFAOYSA-N 329.371 4.350 30 40 EIEB COC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccccn3)c2C)cc1 409240624 LNDJQNVVXYNRBN-LPYMAVHISA-N 333.391 4.026 30 40 EIEB O=C1/C(=C/c2cc(Br)ccc2O)Sc2ccccc21 58928 KEDNLJYCAVEKIQ-ZSOIEALJSA-N 333.206 4.484 30 40 EIEB N#Cc1ccc(NC(=O)/C=C/c2cc(Br)cs2)cc1 568085 UYQBCALLCKBZBX-AATRIKPKSA-N 333.210 4.034 30 40 EIEB CC1(C)[C@@H]2CC[C@@]1(C)C/C2=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4748761 BSYMUVFXIGDNNZ-OTMQTTBBSA-N 332.360 4.117 30 40 EIEB COc1ccc(C(C)=O)cc1CSc1nc(C)c(C)c(C)c1C#N 5172371 AUIYOYKIPGXCOV-UHFFFAOYSA-N 340.448 4.382 30 40 EIEB Cc1cc(/C=N/Nc2ccc3ccccc3n2)c(O)c2ncccc12 17014088 CTQUIYYPHXCOPO-WSDLNYQXSA-N 328.375 4.243 30 40 EIEB Cc1ccc(-c2csc([C@@H](C#N)C(=O)[C@@H](C)OCC3CC3)n2)cc1 58308470 ZXQZONVTTKEMSO-CJNGLKHVSA-N 340.448 4.110 30 40 EIEB COc1cc(C2Nc3cccc4cccc(c34)N2)ccc1OCC#N 70453930 WBGKCZUEVYNNDA-UHFFFAOYSA-N 331.375 4.287 30 40 EIEB Cc1ccc(CSc2nc(N)c(C#N)c(Cc3ccccc3)n2)cc1 223665115 OYCUYGNJUPGWEA-UHFFFAOYSA-N 346.459 4.122 30 40 EIEB CCSCCC/N=C(/O)Nc1cccc(N=C(O)c2ccoc2)c1 330032543 PCABLMGNLFWAAF-UHFFFAOYSA-N 347.440 4.385 30 40 EIEB COC(=O)c1cccc(/N=C\c2cccc(OC)c2OC(C)C)c1 409016568 DQSMHHQZUNUGBP-NDENLUEZSA-N 327.380 4.020 30 40 EIEB Cc1noc2c1[C@@H](c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2 13733244 NYGIDHMFPJLMRH-MRXNPFEDSA-N 326.371 4.323 30 40 EIEB COc1cc(/C=N\N=C(\C)c2ccc(C)cc2C)cc(OC)c1OC 17023246 KRLKPVGXGNSUPE-CWWYCVOJSA-N 340.423 4.172 30 40 EIEB C/C(=N\Nc1ccccc1Cl)[C@H](c1ccccc1)N1CCOCC1 23508443 HVEAHMKGSKTAKJ-DDNKWHRWSA-N 343.858 4.201 30 40 EIEB C[C@@H](Sc1ccc(C#N)cn1)C(=O)Nc1ccc(C(C)(C)C)cc1 24774058 QCSLYWJOAJSVEN-CYBMUJFWSA-N 339.464 4.370 30 40 EIEB N#Cc1cccc(Oc2cc(C(F)(F)F)nc(-c3cccnc3)n2)c1 69600509 ABZVYCWXIOAQAX-UHFFFAOYSA-N 342.280 4.221 30 40 EIEB C[C@H]1O[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)C1=O 118936691 OMXRCYBPUAQSEN-HRIXKFROSA-N 342.479 4.245 30 40 EIEB N#CCn1cc(/C=C2\Sc3ccccc3NC2=O)c2ccccc21 409093529 AAQBTFUWYYGFBF-WQRHYEAKSA-N 331.400 4.250 30 40 EIEB COc1cc(Br)c(/C=C/C(=O)c2ccccc2)cc1OC 6580101 KEAFTOPWMBMQFJ-CMDGGOBGSA-N 347.208 4.362 30 40 EIEB N#Cc1c(F)cccc1NCc1ccc(NC(=O)c2ccco2)cc1 22978064 RNGOYWJQSATDKT-UHFFFAOYSA-N 335.338 4.155 30 40 EIEB CC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 30882585 SIMFIZLDUZHHJF-AABGKKOBSA-N 339.483 4.198 30 40 EIEB biogenic,in-vitro Cc1nc2c([nH]c3ccccc32)c(=O)n1/N=C/C1=C[C@H]2C[C@H](C1)C2(C)C 100748656 XCDLXQVGAYUAQQ-FOSRRJHRSA-N 346.434 4.013 30 40 EIEB N#Cc1ccc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)cc1 113830557 DFERQMKVDCFEKX-OVCLIPMQSA-N 340.404 4.103 30 40 EIEB C#C[C@]1(O)[C@@H]2CCC[C@]23[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)[C@H]13 245240501 XRCHLKKSTVBVGS-CKOZHMEPSA-N 343.470 4.195 30 40 EIEB C[C@@H](C(=O)c1ccc(Br)cc1)[n+]1cccc2ccccc21 1955973 NTBSXRZREKXVAZ-ZDUSSCGKSA-N 341.228 4.334 30 40 EIEB CC(C)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1 5009227 PMHBFFVCQVJSKI-UHFFFAOYSA-N 349.459 4.136 30 40 EIEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 6509686 ONHONFNGDRLKCZ-CYBMUJFWSA-N 349.415 4.088 30 40 EIEB C=CCc1c(O)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 6645427 VRTRJTRWCVPOEF-UHFFFAOYSA-N 326.355 4.026 30 40 EIEB biogenic N#Cc1cccc(S(=O)(=O)Nc2ccccc2-c2cccs2)c1 10512298 UMZPUBSBXHPZCM-UHFFFAOYSA-N 340.429 4.088 30 40 EIEB N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1CCCC1 16779466 DRACTNJSTNUBQN-UHFFFAOYSA-N 345.402 4.392 30 40 EIEB O[C@@H]1c2ccccc2-c2ccc(/N=C/c3ccc4c(c3)OCO4)cc21 16921866 XRSVANNHTJTWGJ-FFCJBUTOSA-N 329.355 4.228 30 40 EIEB COc1cc(-c2nc3c(F)cccc3n2C2CC2)ccc1OCC#N 69836284 HAQOZUSRXHGNMZ-UHFFFAOYSA-N 337.354 4.088 30 40 EIEB CCc1ccc(/N=c2\cc(C)c(C#N)c3[nH]c4ccccc4n23)cc1 102491765 MBFLRAOFTHFTEJ-BSYVCWPDSA-N 326.403 4.396 30 40 EIEB C=CCN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 224675321 IKTUDOYNRNZLEI-UHFFFAOYSA-N 342.247 4.375 30 40 EIEB Cc1ncc(C(=O)[C@@H](C#N)c2nc3ccccc3s2)c(C(C)C)n1 390834441 YWMSQHZPDQGQJW-GFCCVEGCSA-N 336.420 4.008 30 40 EIEB CCCCCOc1ccc(/C=N/Nc2cc(Cl)nc(C)n2)cc1 4595588 SBUAGQDVEHWHLY-XDHOZWIPSA-N 332.835 4.453 30 40 EIEB C[C@H]1CCc2c(sc3nc(SCC#N)nc(SCC#N)c23)C1 6510563 MOLAMZHLACJVGL-VIFPVBQESA-N 346.506 4.047 30 40 EIEB COc1ccc([C@@H]2CCCCCN2C(=O)c2ccc(C#N)cc2)cc1 8391354 SNPUEWUIPQTXOC-FQEVSTJZSA-N 334.419 4.324 30 40 EIEB C=CCOc1cccc(NC(=O)[C@H](CC)Oc2ccccc2C)c1 8904950 ZMCMSVGCMDNWAO-SFHVURJKSA-N 325.408 4.356 30 40 EIEB Cc1ccccc1[C@@H]1C[C@H]1C(=O)N[C@](C)(C#N)CCc1ccccc1 76997581 QUPCFYNGYAWEJJ-VWPQPMDRSA-N 332.447 4.130 30 40 EIEB CCNC(=S)N/N=C\c1ccccc1Sc1ccc(Cl)cc1 108017149 DGKNGKVPXJBAHS-ODLFYWEKSA-N 349.912 4.309 30 40 EIEB Cc1cccc(-n2cccc2/C=N/OCc2cccc([N+](=O)[O-])c2)c1 408591115 IQJWRYWSIMZGME-DEDYPNTBSA-N 335.363 4.245 30 40 EIEB CCOC(=O)c1cccc(/N=C\c2cccn2-c2ccc(OC)cc2)c1 408851962 OIFSWSBXOYJZCA-JCMHNJIXSA-N 348.402 4.413 30 40 EIEB O=C1N/C(=N/C2CCCC2)S/C1=C\c1cc2c(O)cccc2s1 585136109 QJIBBRPJTCHLQT-DHDCSXOGSA-N 344.461 4.109 30 40 EIEB N#CC[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1 494573 KUIFQDSTYGMSDZ-HNNXBMFYSA-N 330.727 4.060 30 40 EIEB C=C(C)CSc1nnc2c3c4c(sc3nc(SC)n12)CCC4 501725 IVEPWZJBGPFXQZ-UHFFFAOYSA-N 348.522 4.218 30 40 EIEB Cc1cc(F)ccc1NC(=O)NC(C)(C(F)(F)F)C(F)(F)F 2096149 UNFYFKYLWKJEKQ-UHFFFAOYSA-N 332.219 4.139 30 40 EIEB biogenic Fc1ccccc1/C=N/Nc1nc(-c2ccccn2)nc2ccccc12 5025347 ZZVCWFVEEJCMAK-YDZHTSKRSA-N 343.365 4.277 30 40 EIEB CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(C)cc3)S2)cc1 6870409 UEVULSPSOQSWEE-ATVHPVEESA-N 338.432 4.285 30 40 EIEB Cc1cccc(OCc2nnc(SCc3ccccc3C#N)o2)c1 7287947 RSDSHBXQDINVPU-UHFFFAOYSA-N 337.404 4.121 30 40 EIEB C=CCOc1ccc(C(=O)Nc2cccc(Br)c2)cc1 8480375 IVRHUUXLPZDGRD-UHFFFAOYSA-N 332.197 4.266 30 40 EIEB Cc1ccc(-c2c[n+](CC(=O)c3ccc(C)c(C)c3)c3n2CCC3)cc1 16994003 MUTGSJYQHKPCOI-UHFFFAOYSA-N 345.466 4.197 30 40 EIEB COc1ccc(-c2cc(-c3ccc(C)cc3)nc(N)c2C#N)cc1OC 19212141 JADIORXUQSWVQT-UHFFFAOYSA-N 345.402 4.195 30 40 EIEB C[C@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)C1 38849884 KDXZYMGMODAHAM-KRWDZBQOSA-N 347.462 4.237 30 40 EIEB CCOc1cccc(C/N=C/c2cc(Br)ccc2O)c1 57411895 ZINIPUQXDNJDMA-WOJGMQOQSA-N 334.213 4.173 30 40 EIEB Cc1cccc(C(C)C)c1NC(=O)N(CCC#N)Cc1ccccn1 79067570 QULHCEHBMPLGKP-UHFFFAOYSA-N 336.439 4.461 30 40 EIEB N#CCCSc1ccccc1NC(=O)COc1ccc(Cl)cc1 95953528 TXBVPDUMOPGXKV-UHFFFAOYSA-N 346.839 4.363 30 40 EIEB CCCCCCCCCNC(=O)c1ccc2c(c1)CCN2C(C)=O 102935120 AIQRYCQTXVNPHB-UHFFFAOYSA-N 330.472 4.076 30 40 EIEB C#CCOC(=O)c1cc(Cl)c(OCc2ccccc2)c(OCC)c1 216828539 DVRLETXWVGNTMD-UHFFFAOYSA-N 344.794 4.108 30 40 EIEB Cc1ccc(C(=O)O)cc1-c1ccc(/C=N/c2ccc(C(=O)O)cc2)o1 408912495 HGJLRZYRZUEUKV-SRZZPIQSSA-N 349.342 4.402 30 40 EIEB Cc1ccc(O)c(/C(CSc2nc3ccccc3s2)=N/O)c1 5541889 LCHKMDBXRLMJBH-QGOAFFKASA-N 330.434 4.281 30 40 EIEB C=CCOc1cccc(-c2nn3c(-c4cccs4)nnc3s2)c1 9615182 SHZPAHZEDFSUCX-UHFFFAOYSA-N 340.433 4.146 30 40 EIEB CCN(CC)c1ccc(/C=N\Nc2nc3ccccc3s2)c(O)c1 16678437 RLPZKFKJEPTCLX-UNOMPAQXSA-N 340.452 4.294 30 40 EIEB C/C(=C\C(=O)c1ccc(Br)cc1)NCc1ccc(F)cc1 32100502 HMMQJWVCFDOTEY-ZRDIBKRKSA-N 348.215 4.465 30 40 EIEB COc1ccc(OC)c(C(=O)/C=C/Nc2ccc(F)cc2Cl)c1 51318563 OXIZBVZLDDDHKZ-BQYQJAHWSA-N 335.762 4.305 30 40 EIEB N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1NCCc1ccccc1 96346553 AHITXPXITHQFPL-ROUUACIJSA-N 329.403 4.472 30 40 EIEB CCOc1cc(/C=C2/CCc3cc(OC)ccc3C2=O)ccc1OC 97993414 OQNHXPRBLFRPDT-WJDWOHSUSA-N 338.403 4.315 30 40 EIEB C/C(=N\OC(=O)c1ccc(Br)cc1)c1ccc(C)cc1 96352 GSSQKTIKJHKUSY-LDADJPATSA-N 332.197 4.339 30 40 EIEB COc1cccc(/C=C2/S/C(=N/c3ccc(C)cc3)N(C)C2=O)c1 1007848 CZLPUJWLOAOXQB-KFBYJWCXSA-N 338.432 4.237 30 40 EIEB O=C1/C(=C/c2oc3cc(O)ccc3c2Cl)Oc2cc(O)ccc21 13769665 BJORVQIIJBQALF-CHHVJCJISA-N 328.707 4.114 30 40 EIEB biogenic C(=N\N=C1c2ccccc2-c2ccccc21)\c1ccc2c(c1)OCO2 16921028 HEZBYVBFZPZSSN-UUYOSTAYSA-N 326.355 4.267 30 40 EIEB N#Cc1c(Cl)nc2c(c1-c1ccccc1Br)COCC2 96511101 CPPMFZNXSCWREW-UHFFFAOYSA-N 349.615 4.109 30 40 EIEB C=CCCCN(C)C(=O)Nc1c(F)cc(F)cc1Br 97117645 QVBMVTWRKDZCJN-UHFFFAOYSA-N 333.176 4.157 30 40 EIEB CCCCCCN1CCN(/C(=N/CC(C)C)c2ccccc2)CC1 4215108 WRNQYBXJRPAGNS-QURGRASLSA-N 329.532 4.287 30 40 EIEB in-man COc1ccc(/C=N/Nc2cc(C)nc3ccc(C)cc23)cc1OC 5006953 RISYFLMBYVICGN-CIAFOILYSA-N 335.407 4.315 30 40 EIEB C=CCN1C(=O)/C(=C/c2ccc(OC)c3ccccc23)SC1=S 5172094 CKEFHOGKZBTQKQ-WJDWOHSUSA-N 341.457 4.236 30 40 EIEB C=CCn1c(SCc2nnc(-c3ccco3)o2)nc2ccccc21 5618796 BHDSZBUXKJORSW-UHFFFAOYSA-N 338.392 4.158 30 40 EIEB Cc1cc(=O)oc2c3c(ccc12)O/C(=C/c1ccccc1Cl)C3=O 5749489 WSWXUJFPVLXBEQ-OQLLNIDSSA-N 338.746 4.371 30 40 EIEB biogenic N#Cc1cccc(NC(=O)C2c3ccccc3Oc3ccccc32)c1 6229522 BENHDSIWAGSNPL-UHFFFAOYSA-N 326.355 4.435 30 40 EIEB N#CCOc1ccccc1/C=C/c1cc(C(=O)O)c2ccccc2n1 6841089 CHMULZWBGQBHSY-MDZDMXLPSA-N 330.343 4.006 30 40 EIEB C#CCOc1ccccc1/C=N/NCc1c(Cl)cccc1Cl 9196746 CBSCKVRVKBCXRQ-RGVLZGJSSA-N 333.218 4.129 30 40 EIEB Cc1oc(/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)c(C#N)c1C 16265832 FRRSEAPSAGKCQK-UFFVCSGVSA-N 334.331 4.477 30 40 EIEB C(=C\c1ccccc1)\C=N/N1CCN(/N=C/C=C/c2ccccc2)CC1 17422655 TWTJAKPOILRVIW-TZPNNYFWSA-N 344.462 4.002 30 40 EIEB CSc1nc(-c2ccc(C)cc2)c(C#N)c(N2CCCC[C@H]2C)n1 19820725 BBRBQJVVYPLZGE-CQSZACIVSA-N 338.480 4.424 30 40 EIEB C[C@H](Sc1ccc(C#N)cn1)C(=O)Nc1ccc(C(C)(C)C)cc1 24774065 QCSLYWJOAJSVEN-ZDUSSCGKSA-N 339.464 4.370 30 40 EIEB N#CCc1ccc(OCC(=O)Nc2ccccc2-c2cccs2)cc1 58163043 VYOICAAIWGWODT-UHFFFAOYSA-N 348.427 4.499 30 40 EIEB CCc1c(NC(=O)C2(C#N)CCC2)noc1-c1ccc(Cl)s1 89282604 VFFKKHAXGNDOAA-UHFFFAOYSA-N 335.816 4.251 30 40 EIEB C/C(=N\Nc1cccc(F)c1)c1cc2c(C)cc(=O)oc2c(C)c1O 96343872 SYVZLAULMRGECK-CIAFOILYSA-N 340.354 4.091 30 40 EIEB CCCCCCCc1nnc(NC(=O)c2ccc(OC)cc2)s1 100542683 HLOBIYRXYPUZQU-UHFFFAOYSA-N 333.457 4.312 30 40 EIEB Cc1ccc(C(=O)/C=C(\O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1 101024086 BBHMXIHMFUSCMW-YBEGLDIGSA-N 349.308 4.277 30 40 EIEB COc1cc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)ccc1C 408989503 KXDQIIRPUQZQRI-YBEGLDIGSA-N 342.395 4.034 30 40 EIEB C=C[C@H](CN1CCCCC1)OC(=O)C(c1ccccc1)c1ccccc1 4747907 NYKYETFDYULDMA-OAQYLSRUSA-N 349.474 4.402 30 40 EIEB C/C(=C/C(=O)/C=C(/CC1=CCCCC1)N1CCCC1)N1CCCC1 17130362 YQHYGQHYGKKGSK-SHRDJJEYSA-N 328.500 4.425 30 40 EIEB C/C(=N\N=c1\sc2ccccc2n1C)c1ccccc1OC(F)F 33689254 XIQZNAWUTIPKHD-OYBAPSEUSA-N 347.390 4.166 30 40 EIEB Cc1cc(O[C@@H](C)C(=O)Nc2sccc2C#N)ccc1C(C)C 48356536 PAZLYOTVICSFMR-ZDUSSCGKSA-N 328.437 4.458 30 40 EIEB Cc1noc([C@H](C)Nc2ccc(OCc3cccc(C#N)c3)cc2)n1 69460895 LAGQDFBFKBBRDR-ZDUSSCGKSA-N 334.379 4.002 30 40 EIEB CN(C)c1ccc([C@@H]2CC(=O)C=C(NCc3ccc(F)cc3)C2)cc1 100430357 LOZDDJJUOKBJQE-KRWDZBQOSA-N 338.426 4.012 30 40 EIEB CCCOc1ccc(NC(=O)[C@]2(OCC)CCC[C@H](C)C2)cc1C#N 225832393 BXUAINUSMHHLSJ-YWZLYKJASA-N 344.455 4.271 30 40 EIEB O=[N+]([O-])c1cccc(/C=N/OCc2csc(-c3ccccc3)n2)c1 2664193 ILXLYJFZPLNBJH-VCHYOVAHSA-N 339.376 4.269 30 40 EIEB Cc1cc(O)c(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)c(=O)o1 6188574 BVAZKAKOPLLMDY-FMIVXFBMSA-N 332.355 4.217 30 40 EIEB C[C@H](C#N)Sc1nnc(Nc2cccc(Br)c2)s1 9368945 BBYFGRBWPGHGPS-SSDOTTSWSA-N 341.259 4.048 30 40 EIEB COc1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2)cc1OC(F)F 12609400 OJWSVNLZXAIYJV-ONNFQVAWSA-N 347.361 4.259 30 40 EIEB N#Cc1ccc(NC(=S)Nc2ccc(OC(F)(F)F)cc2)cc1 71761645 PMIOUKZNWQNLLO-UHFFFAOYSA-N 337.326 4.266 30 40 EIEB COc1ccc([C@@H]2CCCN2C(=O)Nc2cc(C#N)ccc2C)cc1 79317276 OFYDFUXIBSLOJS-IBGZPJMESA-N 335.407 4.244 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2cccs2)C[C@@H]1c1ccccc1F 428060 ZMVMCBDAVKEEMP-KDOFPFPSSA-N 344.407 4.207 30 40 EIEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3F)S2)cc1 5376910 JOJYDKFZXBYPLC-WJDWOHSUSA-N 326.396 4.280 30 40 EIEB C[C@@H]1CCc2c(sc3nc(SCC#N)nc(SCC#N)c23)C1 6510562 MOLAMZHLACJVGL-SECBINFHSA-N 346.506 4.047 30 40 EIEB Cc1[nH]c(SCCOc2ccc(C#N)cc2)nc1Cc1ccccc1 9946772 GJZVTMRNAFVTTF-UHFFFAOYSA-N 349.459 4.352 30 40 EIEB COc1ccc(-c2csc([C@H](C#N)C(=O)C[C@@H]3C=CCC3)n2)cc1 58305124 NXNBRXXYEAJERZ-CZUORRHYSA-N 338.432 4.351 30 40 EIEB C=CCCC(=O)Nc1ccc(CN(C(=O)CCC=C)C2CC2)cc1 72283670 MHYGDXVDBNIGJG-UHFFFAOYSA-N 326.440 4.049 30 40 EIEB N#CCCN(C(=O)c1cc(Cl)ccn1)C12CC3CC(CC(C3)C1)C2 95941680 UXZXPSIGGJTQBP-UHFFFAOYSA-N 343.858 4.060 30 40 EIEB C[C@@H]1CCC[C@@H](C)N1C(=O)c1cccc2c1-c1ccccc1/C2=N/O 100620569 RWNPHXLIAIBUGH-IBNNLEKCSA-N 334.419 4.297 30 40 EIEB CC(=O)c1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C#N)c1C 409115227 KQPPWCXGYSYELG-UHFFFAOYSA-N 342.464 4.286 30 40 EIEB COc1cc(N2CCOCC2)ccc1/C=N/c1ccc(C)c(Cl)c1 409247233 GZBARKRSCPSKKI-FYJGNVAPSA-N 344.842 4.244 30 40 EIEB Cc1cc(C(F)(F)F)c(C#N)c(SCc2ccc(C#N)cc2)n1 8843576 FPZSJKFCHIHUDF-UHFFFAOYSA-N 333.338 4.444 30 40 EIEB C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(NC(C)=O)cc1 18890499 WPFZBKSNMBNCLE-UHFFFAOYSA-N 348.855 4.188 30 40 EIEB C=CCOc1cccc(NC(=O)[C@H](CC)Oc2ccc(F)cc2)c1 20108780 CKAOSTAWRWFOKE-SFHVURJKSA-N 329.371 4.187 30 40 EIEB Clc1ccc(N/N=C/c2ccccc2OCc2ccccc2)nn1 20930162 DRMLBEPPLSIVIW-UDWIEESQSA-N 338.798 4.155 30 40 EIEB C=CC[C@]1(c2ccc([N+](=O)[O-])cc2)SC=C(C(=O)OCC)S1 24494820 XERRXJOKSWQGLT-HNNXBMFYSA-N 337.422 4.208 30 40 EIEB C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc2c3c(cccc13)CC2 24871113 UYUGISHXFORCQU-AWEZNQCLSA-N 342.398 4.216 30 40 EIEB C=CCCO[C@H](C)C(=O)[C@@H](C#N)c1nc2cc(Cl)ccc2s1 65652082 GWBOSTLLYGECIN-ZYHUDNBSSA-N 334.828 4.107 30 40 EIEB Cc1nc(C(=O)[C@H](C#N)c2nc3cc(Cl)ccc3s2)cs1 67799056 IXAXYGBGWLRVJO-VIFPVBQESA-N 333.825 4.205 30 40 EIEB CC(C)OCCCNc1oc([C@H]2C[C@@H]2c2ccccc2)nc1C#N 96346452 BQNVNLGDIVYEEB-CVEARBPZSA-N 325.412 4.044 30 40 EIEB COc1cccc(/C=N/c2cccc(Cl)c2C)c1O[C@@H](C)C(=O)O 409231776 KNQSSQDFTCXMBE-QDBSGRMGSA-N 347.798 4.260 30 40 EIEB N#CC1(c2nc(-c3sc4ccccc4c3Cl)no2)CCOCC1 1615001535 UQSOQCRHAKDZAI-UHFFFAOYSA-N 345.811 4.176 30 40 EIEB C=CCn1c([C@H]2CC(=O)N(c3cccc(C)c3C)C2)nc2ccccc21 252253 ISCBKNIWSFQOJT-KRWDZBQOSA-N 345.446 4.360 30 40 EIEB CCCCn1nccc1Nc1cc(C)c(C#N)c2nc3ccccc3n12 5246641 KPAICWRUIOTMOE-UHFFFAOYSA-N 344.422 4.408 30 40 EIEB Cc1cccc(-n2c(N)c(C#N)c3c(c2=S)CO[C@@H](C(C)C)C3)c1 6719146 AUUBXSZMCOYJNE-QGZVFWFLSA-N 339.464 4.066 30 40 EIEB Cc1cc2occ(CC(=O)OCCOc3ccc(C#N)cc3)c2cc1C 9436604 HNCCMBGHCUJZFU-UHFFFAOYSA-N 349.386 4.086 30 40 EIEB Cc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 48314848 HWRFCQMCGNLOAS-JLHYYAGUSA-N 347.374 4.293 30 40 EIEB C=C(Br)CSc1nnc(C[C@@H](C)c2ccccc2)o1 59928597 ADOTXAHYHDMVJP-SNVBAGLBSA-N 339.258 4.417 30 40 EIEB N#C[C@@H](NC(=O)OCc1ccccc1)c1ccc(Cl)c(Cl)c1 96295513 DYZBXVFCIKHDQU-OAHLLOKOSA-N 335.190 4.484 30 40 EIEB N#Cc1ccc2ncc(CNc3cccc(Oc4ccccn4)c3)n2c1 97235426 DZTTZLFDGTUIOC-UHFFFAOYSA-N 341.374 4.005 30 40 EIEB C#Cc1cccc(N(C)C(=O)c2cc(-c3cccc(Cl)c3)no2)c1 103029991 XPAAEHDXELSUQW-UHFFFAOYSA-N 336.778 4.253 30 40 EIEB Cc1ccc(C(C)C)cc1Oc1c(N)cc(C#N)n1C[C@@H]1CCCO1 225886818 WORVEPRRPJBLJC-KRWDZBQOSA-N 339.439 4.345 30 40 EIEB CCOc1c(OC)cc(C#N)cc1C(=O)Nc1ccc(C)c(Cl)c1 408580830 FAMCABUQDVZOIU-UHFFFAOYSA-N 344.798 4.180 30 40 EIEB COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccccc3O)c2C)cc1 408743000 REJBXDCVMIZIKF-LPYMAVHISA-N 348.402 4.337 30 40 EIEB Oc1ccccc1/N=C\c1cc(Br)c(Br)o1 408949265 AKAZXWJJFWMHJU-NSIKDUERSA-N 344.990 4.261 30 40 EIEB O=C1CCCC2=C1[C@H](c1ccccc1)CC(=O)N2c1ccccc1F 1079901 FFIAYGINODNWSI-HNNXBMFYSA-N 335.378 4.353 30 40 EIEB C=CCSc1nc2sc3c(c2c(=O)n1CCCC)CCCC3 4141973 JWOXSKCBSSKVAR-UHFFFAOYSA-N 334.510 4.415 30 40 EIEB O/N=C(Nc1ccccc1Cl)\C(=N/O)Nc1ccccc1Cl 5344664 PABLIIZYRHGLJB-UHFFFAOYSA-N 339.182 4.093 30 40 EIEB COc1ccc([C@@H](C#N)N2N=C(C)C[C@@H]2c2ccccc2)c(OC)c1 12630488 WAQZDUSJOXUGHC-RTBURBONSA-N 335.407 4.091 30 40 EIEB C[C@@H](C(=O)Nc1ccc(C#N)cc1)N(C)Cc1ccc2ccccc2c1 12902319 MJEYEEWUEYSYNC-INIZCTEOSA-N 343.430 4.170 30 40 EIEB CS[C@H](C)C(=O)[C@@H](C#N)c1nc(-c2c(F)cccc2F)cs1 71799773 REGICQMLLRQRBO-RKDXNWHRSA-N 338.404 4.016 30 40 EIEB CN(C)/N=C/C=C1/CCC/C(=C/c2ccc(Br)cc2)C1=O 89310331 WNLYOMKRZVPKDH-JHOIMJDXSA-N 347.256 4.059 30 40 EIEB CN(C(=O)CNc1ccc2c3c(cccc13)CC2)C1(C#N)CCCCC1 95946699 DPVJVVUKWBKJOW-UHFFFAOYSA-N 347.462 4.035 30 40 EIEB N#CCCN(Cc1ccco1)C(=O)/C=C(/c1ccccc1)C(F)(F)F 96257546 KDPGJZDBSDLQJO-VBKFSLOCSA-N 348.324 4.168 30 40 EIEB CC(C)N1C(=O)/C(=N/c2ccc(Br)cc2)c2ccccc21 100085789 USGQOGNAQRGTBN-KNTRCKAVSA-N 343.224 4.325 30 40 EIEB C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1CCC1=CCOC1=O 253388249 FHQSDRHZGCMBKG-CPLUKWAASA-N 332.440 4.113 30 40 EIEB biogenic,in-vitro COC(=O)c1ccc(C)c(/N=C/c2cc(C)n(-c3ccccn3)c2C)c1 409246842 FGFLQRJTVXROES-YDZHTSKRSA-N 347.418 4.335 30 40 EIEB CC1=Nc2ccccc2/C1=N\NC1=C(C)[C@H](C)[C@@H](c2ccccc2)C1=O 1554504436 QNKCKDNZQDLCAM-JADFCGLPSA-N 343.430 4.363 30 40 EIEB CCCCCCCCCn1c2c(c3ccccc31)C[C@H](C(=O)O)NC2 2048919 MIJLVHZXMFZVSO-GOSISDBHSA-N 342.483 4.491 30 40 EIEB biogenic,in-vitro C=CCN1[C@H]2CCC[C@@H]1CC(NC(=S)Nc1cc(C)cc(C)c1)C2 4857201 UWUFHNAKFMCLQU-YQQQUEKLSA-N 343.540 4.161 30 40 EIEB COc1ccc(-c2cc(-c3cccc(C)c3)c(C#N)c(N)n2)cc1OC 19879661 UOHYHDPJZKEPMZ-UHFFFAOYSA-N 345.402 4.195 30 40 EIEB C#Cc1cccc(NC(=O)c2cc(C)n(-c3ccc(OC)cc3)c2C)c1 23010211 LASHZQGUNUMALJ-UHFFFAOYSA-N 344.414 4.336 30 40 EIEB CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC#N)cc12 68755388 HLIUVACEXHSVEW-UHFFFAOYSA-N 348.402 4.077 30 40 EIEB C=CCOc1ccc(C(=O)NCCOc2ccccc2C(C)C)cc1 223797159 QIHMOGGITODHKO-UHFFFAOYSA-N 339.435 4.184 30 40 EIEB C=CCn1cc(/C=C2/S/C(=N/CC)N(CC)C2=O)c2ccccc21 408929910 PNVMPADSCABKKM-KFBYJWCXSA-N 339.464 4.139 30 40 EIEB CC(C)COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 408932714 YVEFCAOIYURMJE-PXLXIMEGSA-N 338.451 4.309 30 40 EIEB N#C/N=C1\NC2=C(CCC/C2=C\c2ccccc2)[C@H](c2ccccc2)N1 4728764 LGUAJZZMPFHDJE-GJPUVDBCSA-N 340.430 4.279 30 40 EIEB C=CCOc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1OC 6441251 KBIUHSYEGOUWQE-ONNFQVAWSA-N 339.347 4.064 30 40 EIEB Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3ccc(F)cc3)S2)c1 12446991 NPJMDZOTPMZDBS-YBEGLDIGSA-N 326.396 4.334 30 40 EIEB CC1=CCCC[C@@]1(C)/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16969424 BMXUNNXIQBLUFE-QRYYFKOISA-N 332.360 4.427 30 40 EIEB C=C(C)COc1ccc(-c2n[nH]cc2-c2ccc(OC)cc2)c(O)c1 18098944 NMVGQILMABMRCI-UHFFFAOYSA-N 336.391 4.413 30 40 EIEB C=CCc1ccccc1OCc1ccc(C(=O)Nc2ccccn2)o1 27983897 MHVMLMRWTLQFSJ-UHFFFAOYSA-N 334.375 4.234 30 40 EIEB C[C@H](NCc1cccc(OCc2cccc(C#N)c2)c1)c1cccnc1 40119899 JSOBUXGOIXMXKQ-KRWDZBQOSA-N 343.430 4.383 30 40 EIEB CCCCCCCOc1ccc(S(=O)(=O)N2CCCC2)cc1C 59722868 XGUQORGCVRVVTK-UHFFFAOYSA-N 339.501 4.129 30 40 EIEB COc1ccc(C(=O)/C=C(/O)C(F)(F)C(F)(F)C(F)(F)F)cc1 100244414 SELKKFNQPHGUOZ-UXBLZVDNSA-N 346.198 4.153 30 40 EIEB C=CC/N=c1/scc(-c2ccc(C)c(C)c2)n1/N=C/c1cccnc1 103371485 NHCALOKRJUWLMS-YKMYIHFSSA-N 348.475 4.197 30 40 EIEB C=CCOc1cccc(NC(=S)NCCCOC2CCCCC2)c1 225618366 ZKMOERSOKMFKSJ-UHFFFAOYSA-N 348.512 4.277 30 40 EIEB CCCCCCCNC(=O)C(=O)Nc1cc(Cl)cc(Cl)c1 408708242 WFLQLJSZGWGGBW-UHFFFAOYSA-N 331.243 4.019 30 40 EIEB O=C(/C=C(\Nc1cccc(Cl)c1)c1ccncc1)C(F)(F)F 408738507 LDUWQQZRBCWOKA-LCYFTJDESA-N 326.705 4.319 30 40 EIEB CC1=NOC(=O)/C1=C/c1cc(Cl)ccc1OCc1cccc(F)c1 408939635 NEHIFDYATLSUNE-CXUHLZMHSA-N 345.757 4.374 30 40 EIEB Cc1cc(C#N)nc(N2CCc3cc(Cl)c(Cl)cc3[C@@H]2C)n1 521220082 AXUJTDLUXDVLBS-JTQLQIEISA-N 333.222 4.087 30 40 EIEB CCOC(=O)[C@@H]1C(=O)C=C(c2cccs2)C[C@H]1c1ccc(F)cc1 203586 OJSNWNBFTVZHNE-YJBOKZPZSA-N 344.407 4.207 30 40 EIEB CC(=O)NC1([C@H]2CCCC/C2=N\Nc2ccccc2)CCCCC1 5296515 MVNWOGDGNANAIL-BUIMCUSZSA-N 327.472 4.484 30 40 EIEB O=C(Cc1ccccc1F)Nc1cccc(C#Cc2cccs2)c1 27860047 UGJVQALYDFVJMK-UHFFFAOYSA-N 335.403 4.468 30 40 EIEB C[C@@H]1CCC[C@H](CCC#N)/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 34871744 NPFNXRULYWTWIR-UZJHTPFTSA-N 345.359 4.011 30 40 EIEB Cn1cc(/C=C/C(=O)c2ccc(Cl)s2)c(-c2ccncc2)n1 58344371 ALUSHIXEASHTDG-NSCUHMNNSA-N 329.812 4.093 30 40 EIEB O/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1N(CCc1ccccc1)Cc1ccccc1 221930194 PSTFDYKKBTVVQV-GGALEBPCSA-N 334.463 4.360 30 40 EIEB Sc1nnc(-c2ccc(Cl)cc2)n1/N=C\c1cccc(Cl)c1 4680220 SIIWVQBOZMCUKO-NVMNQCDNSA-N 349.246 4.423 30 40 EIEB CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc(Cl)ccc2s1 5959735 KFPMZIWJNDBRLV-UHFFFAOYSA-N 341.823 4.488 30 40 EIEB N#Cc1cccc(OCC(=O)Nc2ccccc2Oc2ccccc2)c1 6401675 YMRHDKRJUCZFMP-UHFFFAOYSA-N 344.370 4.368 30 40 EIEB C[C@H](Oc1ccccc1)C(=O)N1CCCS/C1=N\c1ccccc1 7158916 IEXSCSWLECHMCO-DNTCVELPSA-N 340.448 4.107 30 40 EIEB CCOc1cc(/C=N/Nc2ccccc2C(=O)O)ccc1OC(C)C 11905654 ZFZGTJXFBFFARK-UDWIEESQSA-N 342.395 4.017 30 40 EIEB O=C(O)c1ccc(/N=C/c2c(O)ccc3oc4c(c23)CCCC4)cc1 13638593 LRXFKEUZIPSQTJ-SRZZPIQSSA-N 335.359 4.466 30 40 EIEB C=CCOc1ccc(NC(=O)[C@@H](CC)Oc2ccc(OC)cc2)cc1 14396308 WXDJCNBCKOTJEW-LJQANCHMSA-N 341.407 4.056 30 40 EIEB C=CCOc1cccc(NC(=O)c2ccc(N3CCCCC3)cc2)c1 14398362 RYDAWMCHQZKFIZ-UHFFFAOYSA-N 336.435 4.494 30 40 EIEB CCOc1cc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)ccc1O 19848457 QNBNHPAQTOAZJE-UHFFFAOYSA-N 349.365 4.113 30 40 EIEB N#CCOc1ccc(NC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1 23150958 WFWBFCSSIGFNPC-BAUKFBFWSA-N 344.842 4.105 30 40 EIEB C[C@H](C#N)Sc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@H]1C 36013005 JOFQSDDFHBYVKU-NFAWXSAZSA-N 327.457 4.095 30 40 EIEB Cc1ccc([C@H]2CCCN2CC(=O)N(CCC#N)c2ccccc2)cc1 36396152 AAJDVEFRWUBMQJ-OAQYLSRUSA-N 347.462 4.079 30 40 EIEB CC[C@H](C)n1cc(/C=C2/S/C(=N/C)N(C)C2=O)c2ccccc21 205571851 RANOBYLUHPFMEU-MRTPBFGASA-N 327.453 4.144 30 40 EIEB N#Cc1c(N)nc(SCc2cccc(F)c2)nc1C1CCCCC1 223662625 VNLOFCYOBNYULI-UHFFFAOYSA-N 342.443 4.410 30 40 EIEB C=CCN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(SC)cc1 224973126 OOYVXGZKWGWJBQ-UHFFFAOYSA-N 347.505 4.407 30 40 EIEB COc1cccc(/C=N\c2ccc3ccccc3c2)c1O[C@H](C)C(=O)O 409238596 KLDKERMMAYQNAJ-BXSODOALSA-N 349.386 4.451 30 40 EIEB COc1ccc(Cl)cc1NCc1c(C#N)c2ccccc2n1C 53663 LRPIQILYADMPRB-UHFFFAOYSA-N 325.799 4.324 30 40 EIEB Cc1ccc(-n2c(SCCCC#N)nc3ccccc3c2=O)cc1 4975272 GWOQUVJYXXAJOZ-UHFFFAOYSA-N 335.432 4.090 30 40 EIEB C=CCNCc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1 8471716 PAGNOGXWXQLUIV-UHFFFAOYSA-N 335.806 4.342 30 40 EIEB C=CCOc1ccc(C(=O)NCCSCc2cccc(C)c2)cc1 8481181 YNEWVLCOSSLCID-UHFFFAOYSA-N 341.476 4.223 30 40 EIEB COc1ccc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cc1C 12933661 KIHXJAITNCXFPG-CSKARUKUSA-N 335.403 4.027 30 40 EIEB N#CCCc1c(-c2ccccc2)nn(-c2nc3ccccc3s2)c1O 14607833 TYYKXHNCPCONBU-UHFFFAOYSA-N 346.415 4.311 30 40 EIEB N#Cc1nc(-c2ccccc2)oc1NC[C@@H](c1ccco1)N1CCCC1 27562168 GTDUZVSSPVSJQG-KRWDZBQOSA-N 348.406 4.055 30 40 EIEB COc1cc(/C=N\Nc2ccccc2)ccc1OC(=O)c1ccccc1 31723532 BCKBXKGIFZTBHM-JCMHNJIXSA-N 346.386 4.360 30 40 EIEB C[C@H](NC(=O)N(Cc1ccccc1)CC(F)F)c1cccc(C#N)c1 95413569 DUJBZAZMROKAKD-AWEZNQCLSA-N 343.377 4.096 30 40 EIEB C=CCN(c1ccc(OC(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 224698582 OUVAOTBVTAGUEU-UHFFFAOYSA-N 345.464 4.164 30 40 EIEB CC[C@@H](CNC(=S)Nc1ccc(CC#N)cc1)Cc1ccccc1 225630849 HXZGFCPNEVXPKT-MRXNPFEDSA-N 337.492 4.308 30 40 EIEB C=C[C@@H](C)N1C(=O)S/C(=C\c2ccc(N3CCCC3)c(F)c2)C1=O 409106080 KRJKPWCFBFHGLI-COOUDCDJSA-N 346.427 4.037 30 40 EIEB C[C@@H]1CCc2c(sc(NC(=O)c3cc(F)ccc3F)c2C#N)C1 2751963 MRCZLWXIXDBWKV-SECBINFHSA-N 332.375 4.275 30 40 EIEB N#Cc1c(NC(=O)c2ccccc2OC(F)F)sc2c1CCCC2 2792426 PMNBUBPJEMDFKL-UHFFFAOYSA-N 348.374 4.352 30 40 EIEB CC(C)=NOC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 4303127 BDEXVKAYXSUHNM-UHFFFAOYSA-N 337.354 4.231 30 40 EIEB C/C(=N\OC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(C)cc1 5745316 FTNKQTBQMIUCRO-UDWIEESQSA-N 330.771 4.456 30 40 EIEB Cc1ccc(Nc2nnc(SC[C@H](C#N)CCC#N)s2)c(C)c1 7033076 DABAREYIUZAPPL-ZDUSSCGKSA-N 343.481 4.434 30 40 EIEB CC[C@@H]1CS/C(=N\CCOC)N1Cc1ccc(Cl)cc1Cl 13148126 RNOBYNFNPHVJFC-ZLMULJHYSA-N 347.311 4.323 30 40 EIEB C=CCOc1ccc(C(=O)Nc2cc(-c3ccc(F)cc3)no2)cc1 27990629 MSVDERRRLWBUJG-UHFFFAOYSA-N 338.338 4.298 30 40 EIEB CC(C)(C)C(=O)/C=C1\SCC(=O)N1Cc1ccc(F)cc1Cl 28915623 ZGHFLYOKCFLTCA-CHHVJCJISA-N 341.835 4.011 30 40 EIEB C=CCc1cc(C(=O)NCc2cccc(C(F)(F)F)c2)ccc1OC 225880506 YPYDEGJJAPPUMP-UHFFFAOYSA-N 349.352 4.373 30 40 EIEB C=CCN1C(=O)S/C(=C/c2c(OCC)ccc3ccccc23)C1=O 409072866 LKZXCYNSMYSIBT-SFQUDFHCSA-N 339.416 4.461 30 40 EIEB C=C(C)Cn1c(SCC)nc2c(c1=O)C(C)(C)Cc1ccccc1-2 37362 NWPYBELKLHWQKJ-UHFFFAOYSA-N 340.492 4.432 30 40 EIEB COc1ccc([C@H](CC(=O)c2ccc(C)cc2)C(C#N)C#N)cc1OC 266045 NXYJRFHKWDBBNI-SFHVURJKSA-N 348.402 4.032 30 40 EIEB CCCCC[C@H](O)/C=C\[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O 31361265 UQOQENZZLBSFKO-IABKEPNVSA-N 334.456 4.056 30 40 EIEB in-vitro O=[N+]([O-])c1cc(Cl)cc(/C=N/Nc2ccc(Cl)cc2)c1O 38176478 SAFPLQJKYOPING-FRKPEAEDSA-N 326.139 4.053 30 40 EIEB FC(F)(F)c1ccc(C#CCN2CCO[C@@H](c3ccccc3)C2)cc1 72312051 PQFZMHHQPNKGEN-LJQANCHMSA-N 345.364 4.130 30 40 EIEB Cc1c(C(=O)[C@@H](C#N)c2nc(C(C)C)cs2)oc2c1C(=O)CCC2 80451633 OKXLPYLIVZQVKZ-LLVKDONJSA-N 342.420 4.177 30 40 EIEB N#Cc1c(Cl)nc2c(c1-c1ccc(Br)cc1)COCC2 96511103 QYHJJHOAPFYVHD-UHFFFAOYSA-N 349.615 4.109 30 40 EIEB Cc1ccccc1/N=C\c1cc(Br)cc([N+](=O)[O-])c1O 98064186 JRWAHLXTWUNKFW-PXNMLYILSA-N 335.157 4.122 30 40 EIEB C=CCOc1c(Cl)cc(C(=S)N2CCC(C)CC2)cc1OC 107916302 RGXIOYQEBSRQSX-UHFFFAOYSA-N 339.888 4.321 30 40 EIEB C#C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1N(C)C 118924255 ZOWVLJRMRYFRHP-XANUBEDGSA-N 339.523 4.308 30 40 EIEB CCn1cccc1/C=C1\SC(=Nc2cccc(Cl)c2)NC1=O 408932057 SNJNSVWEEMLRCO-UVTDQMKNSA-N 331.828 4.053 30 40 EIEB CC(C)OCc1c(C(=O)Nc2ccc(C#N)cc2)oc2ccccc12 3337064 JXSOINWPKJWIOQ-UHFFFAOYSA-N 334.375 4.482 30 40 EIEB CCOc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3O[C@@H]1C)C2=O 5906320 ZVDISHRNPYMDSO-RBFBNPFJSA-N 334.371 4.409 30 40 EIEB biogenic Cc1ccsc1C(=O)Nc1nc(-c2ccc(C#N)cc2)cs1 8428988 XGLJPFXHMDRQHE-UHFFFAOYSA-N 325.418 4.304 30 40 EIEB Oc1ccccc1/C=N/N=C/c1c[nH]c2ccc(Br)cc12 16919817 LOAJKPHBZHVNKK-LQGKIZFRSA-N 342.196 4.089 30 40 EIEB Cc1ccc(/C(=N\c2ccccc2)NC(=S)N2CCCCC2)cc1 36293424 XAAWUBAXXGJKME-UHFFFAOYSA-N 337.492 4.434 30 40 EIEB CCN1C(=O)/C(=C/c2ccc(C)o2)S/C1=N/c1ccc(OC)cc1 97466962 DVWKPSKKRXSYPX-QOOZPXINSA-N 342.420 4.221 30 40 EIEB CCCCCCCc1nnc(NC(=O)c2ccccc2OC)s1 100542731 LVWFVLSWZHPQGJ-UHFFFAOYSA-N 333.457 4.312 30 40 EIEB N#Cc1ccc(-c2ccc(/C=N/OCc3cccc([N+](=O)[O-])c3)o2)cc1 408588520 BSBBPMBIWUNWNJ-CIAFOILYSA-N 347.330 4.277 30 40 EIEB Cc1cc(/C=N/n2cnnc2)cc(C)c1OCc1ccc(Cl)cc1 408849273 VVOMNYVRDVEECU-LSFURLLWSA-N 340.814 4.010 30 40 EIEB C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@]1(C)CC=CC[C@@H]1C 4692212 JGUDAPATALHZEI-RDTHRXSYSA-N 332.360 4.283 30 40 EIEB CC(/C=N/Nc1nnc2c(n1)[nH]c1ccc(C)cc12)=C\c1ccccc1 6556937 CLVZBYGGIRHZEE-WEKHIVAVSA-N 342.406 4.316 30 40 EIEB Cc1nc(-c2ccc(Cl)cc2)nc(SCCCN(C)C)c1C#N 8992513 VTAYDIKQDIHARG-UHFFFAOYSA-N 346.887 4.021 30 40 EIEB COc1ccccc1/C=C1\S/C(=N\c2ccc(C)cc2C)NC1=O 16661537 FFVGXGBQUNOMAL-BOPFTXTBSA-N 338.432 4.204 30 40 EIEB C=CCNC(=O)Nc1ccc(NC(=O)c2sccc2SC)cc1 71884534 HKZVQIOSQCYYJJ-UHFFFAOYSA-N 347.465 4.030 30 40 EIEB COc1cc(/C=N\O)ccc1OCc1ccc(Cl)cc1Cl 100250301 ACWGZTSBFZXDDI-LSCVHKIXSA-N 326.179 4.389 30 40 EIEB CN1N=C(c2c[nH]c3ccccc23)CS/C1=N\Cc1ccccc1 102416263 RTDPMFRUUVQJLB-VZCXRCSSSA-N 334.448 4.107 30 40 EIEB COc1cc(/C=N/c2ccc(Br)cc2)ccc1OC(C)=O 288247 BTVIBXZAVMGJSU-VCHYOVAHSA-N 348.196 4.134 30 40 EIEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C 4029104 POZRVZJJTULAOH-WNHSNXHDSA-N 337.463 4.221 30 40 EIEB C=C(C)C[C@@H](c1ccco1)N(C(=O)N(C)C)c1ccc(OC)cc1 6719861 RFWIKKHRCFPCRH-KRWDZBQOSA-N 328.412 4.484 30 40 EIEB N#Cc1cc([N+](=O)[O-])ccc1N[C@@H](c1ccccc1)c1ccccn1 24153872 ZQTUSRXHEXOJRN-IBGZPJMESA-N 330.347 4.063 30 40 EIEB CSc1nsc(S/C=C2\C(=O)[C@]3(C)CC[C@@H]2C3(C)C)n1 100972383 WDQICADOAFQWTI-QOWKZDNUSA-N 326.512 4.261 30 40 EIEB Cc1cc(C(=O)Nc2ccccc2SCCC#N)nn1C(C)(C)C 108201449 VGAVVOBZAPALHX-UHFFFAOYSA-N 342.468 4.205 30 40 EIEB C=CC[C@@H]1c2cccc(C(=O)O)c2C(=O)N1c1ccc(Cl)cc1 209281 NVYPJEQSYTXDEQ-OAHLLOKOSA-N 327.767 4.316 30 40 EIEB Cc1cc(C(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)c(C)n1C 3328699 UXXNNLHLBPYDRD-UHFFFAOYSA-N 344.414 4.442 30 40 EIEB C#C[C@@]1(O)CC[C@H]2[C@H]3CCC4=Cc5oncc5C[C@@]4(C)[C@H]3CC[C@]21C 3830629 POZRVZJJTULAOH-XBWUDYBRSA-N 337.463 4.221 30 40 EIEB CC/C(=N\Nc1ccccc1[N+](=O)[O-])c1ccc(OC(F)F)cc1 5415105 NDKCFUDIGXHTST-CPNJWEJPSA-N 335.310 4.422 30 40 EIEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1C(C)(C)C 6159351 CNNZMIBJFNLYRL-XDHOZWIPSA-N 327.384 4.347 30 40 EIEB C=CCOc1ccc(/C=C2\SC(NC3CCCCC3)=NC2=O)cc1 12751957 NLWYGOBVCHTANE-LGMDPLHJSA-N 342.464 4.144 30 40 EIEB C[C@@H](/C(O)=N/Cc1ccc(Cl)cc1)N1CCC[C@H](C(F)(F)F)C1 37191871 YYGLKCAMHDVPCA-AAEUAGOBSA-N 348.796 4.459 30 40 EIEB COc1ccc(/C=C/C(=O)c2ccc(C#N)cc2)cc1OCCCC#N 58344396 SHWVNGYHBWEIJX-UXBLZVDNSA-N 346.386 4.146 30 40 EIEB C[C@H](c1ccncc1)N(C)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 78938069 NDZAXJIFJRFSRM-LLVKDONJSA-N 348.328 4.197 30 40 EIEB C=CCN(c1ccc(CC)cc1)S(=O)(=O)c1ccc(Cl)cc1 224707282 HNSJDJICMWHTRX-UHFFFAOYSA-N 335.856 4.284 30 40 EIEB C=CCOc1c(OC)cc([N+](=O)[O-])cc1-c1nc2ccccc2s1 409196096 YZGOUORWVYXZLD-UHFFFAOYSA-N 342.376 4.445 30 40 EIEB N#Cc1ccc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)cc1 409215123 ZXQSGGLGXVQLLG-OVCLIPMQSA-N 340.791 4.453 30 40 EIEB N#CCOc1ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c1 2400141 VNXFNYITOOZNRY-UHFFFAOYSA-N 345.276 4.381 30 40 EIEB biogenic CCCOc1ccc(/C=N/c2sc3c(c2C#N)CCC3)c(O)c1 3236497 IZXQOVFOWWKISP-RGVLZGJSSA-N 326.421 4.353 30 40 EIEB CCn1c(SCCC#N)nc2scc(-c3cccs3)c2c1=O 4801627 ICFMKPDUTSEKDS-UHFFFAOYSA-N 347.490 4.212 30 40 EIEB COc1cccc(NC(=S)N/N=C(\C)c2cc3ccccc3o2)c1 5164406 IFENCILDGMZQFE-UDWIEESQSA-N 339.420 4.152 30 40 EIEB COc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1Cl 5911081 IPONMPFVIAMEIV-VCHYOVAHSA-N 344.827 4.152 30 40 EIEB Cc1nc(S[C@H](C)C(=O)NC2CCCCCC2)c(C#N)c(C)c1C 7188801 OMFQIHXQQQEEPL-OAHLLOKOSA-N 345.512 4.198 30 40 EIEB C=CCOc1cccc(NC(=O)COc2ccc(Cl)c(C)c2)c1 8904917 YCGHXTNMJONWDJ-UHFFFAOYSA-N 331.799 4.231 30 40 EIEB COc1ccc(NC(=S)N/N=C2/C[C@@H](C)CC(C)(C)C2)cc1OC 33734274 VJMZNRUUDGZZEH-KMCFQHSYSA-N 349.500 4.192 30 40 EIEB O=C1/C(=C/c2ccc(OCc3ccccn3)cc2)Cc2ccccc21 40139529 NQOZHMILUABFRG-QGOAFFKASA-N 327.383 4.483 30 40 EIEB C=CCc1cc(C(=O)NCCCc2ccc(Cl)cc2)ccc1OC 218655594 PZYBBWHJVGWANU-UHFFFAOYSA-N 343.854 4.440 30 40 EIEB C=CCSc1ccccc1C(=O)NCCOc1cc(C)cc(C)c1 224097704 LPJRZDVBPKEOPT-UHFFFAOYSA-N 341.476 4.390 30 40 EIEB CCCCOc1ccc(NC(=O)[C@](C)(CCC)OCC)cc1C#N 225822202 GVNSBBAKYGKBCT-IBGZPJMESA-N 332.444 4.271 30 40 EIEB CCCCOc1ccc(NC(=O)C2(OCCC)CCCC2)c(C#N)c1 225850792 YJHDAVUOEKXSTB-UHFFFAOYSA-N 344.455 4.415 30 40 EIEB Oc1ccccc1/C=N/NC(=S)Nc1ccc(Cl)cc1Cl 547776 OHEIELBOQISXOT-CAOOACKPSA-N 340.235 4.020 30 40 EIEB N#Cc1ccc(OCC(=O)N(c2ccccc2)C2CCCCC2)cc1 5108474 AGNIQKFMGRZCOL-UHFFFAOYSA-N 334.419 4.303 30 40 EIEB C=CCOc1ccc(/C=N/Nc2nc3ccccc3s2)cc1OC 5174164 UDUSICVFCVPAOF-XDHOZWIPSA-N 339.420 4.316 30 40 EIEB N#C/C(=N\Nc1ccc(F)cc1)c1nc(-c2ccc(F)cc2)cs1 5577839 IDEVZNYEQSDVHJ-HZHRSRAPSA-N 340.358 4.428 30 40 EIEB C[C@@H](C#N)Sc1nnc(Nc2ccccc2C(F)(F)F)s1 7309917 FTWWBISVJPMVKP-ZETCQYMHSA-N 330.360 4.305 30 40 EIEB CNc1nc(N/N=C/c2c3ccccc3cc3ccccc23)ncc1F 23382728 WIKPLKFMUBVGAB-BHGWPJFGSA-N 345.381 4.410 30 40 EIEB Cc1csc([C@@H](C#N)C(=O)c2nc(-c3ccccc3)oc2C2CC2)n1 84268011 VXCNXYRGSUGLOM-AWEZNQCLSA-N 349.415 4.474 30 40 EIEB O=C(O)c1ccc(Cl)c(/N=C/c2cccn2-c2ccc(O)cc2)c1 409023086 CTIXAGOENMGDEA-RGVLZGJSSA-N 340.766 4.285 30 40 EIEB C[C@@H]1CCc2c(sc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)c2C#N)C1 483452 IKJPBFXZEUMVCN-WQVCFCJDSA-N 336.460 4.487 30 40 EIEB Clc1ccc(OCc2ccccc2Cl)c(/C=N/n2cnnc2)c1 4677154 IBWATWXVQJWMEN-ODCIPOBUSA-N 347.205 4.046 30 40 EIEB FC(F)Oc1ccccc1/C=N/n1cc(-c2ccccc2)nc1S 6211009 XGDWBTKAIGTYHR-KEBDBYFISA-N 345.374 4.322 30 40 EIEB NC(=S)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1 6276855 BMMHXNUSOZQTDA-PXLXIMEGSA-N 346.459 4.324 30 40 EIEB N#Cc1cccc(OCC(=O)Nc2ccccc2-c2ccccc2)c1 6552939 XOEPYNVKFDJXEK-UHFFFAOYSA-N 328.371 4.243 30 40 EIEB C=CCSc1nnc(NC(=O)/C=C/c2ccccc2Cl)s1 7594467 UGAFULLDEYXOFN-BQYQJAHWSA-N 337.857 4.122 30 40 EIEB COc1cc(C#N)ccc1O[C@H](C)C(=O)c1c(C)[nH]c2ccccc12 8428068 FDYOYXCRYHVJDI-CYBMUJFWSA-N 334.375 4.007 30 40 EIEB CC(C)c1ccc(S(=O)(=O)N/N=C2/C[C@H](C)CC(C)(C)C2)cc1 17070785 QGFBPKHFDJDZKP-DNQHLSNTSA-N 336.501 4.291 30 40 EIEB O=C(Nc1cccc(C#Cc2cccs2)c1)c1ccc2c(c1)OCO2 22528464 XXELYSVUPQCUMY-UHFFFAOYSA-N 347.395 4.129 30 40 EIEB CCCCOc1ccc(/C=N\c2cccc(C(=O)O)c2)cc1OC 35155156 JEZLYDCXCOGUBU-MOSHPQCFSA-N 327.380 4.323 30 40 EIEB C[C@@H]1C[C@@H](C)CN(Cc2ccccc2CNCc2cccc(C#N)c2)C1 47778182 BPDPIAMBMDFSDW-RTBURBONSA-N 347.506 4.326 30 40 EIEB Cc1nnc([C@H](C)Nc2ccc(Oc3ccccc3C#N)c(F)c2)o1 76084485 FYRSALJFXVGUGG-NSHDSACASA-N 338.342 4.354 30 40 EIEB CC(C)OCCCNc1oc([C@@H]2C[C@H]2c2ccccc2)nc1C#N 96346453 BQNVNLGDIVYEEB-JKSUJKDBSA-N 325.412 4.044 30 40 EIEB C=CCOC(=O)c1ccc(OCc2cccc(F)c2)c(OCC)c1 216821501 HAMHKIXRRKRSCM-UHFFFAOYSA-N 330.355 4.146 30 40 EIEB Clc1ccccc1/C=N/n1cnnc1SCc1ccccc1 147606 GAZKXJYWVFGNEY-VXLYETTFSA-N 328.828 4.106 30 40 EIEB CCOC(=O)c1sc(N/N=C/C(C)=C/c2ccccc2)nc1C 147937 ZJFOHLLQWKWOJF-SIBNOYASSA-N 329.425 4.129 30 40 EIEB C#C[C@@]1(N(C)C)CC[C@H]2[C@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]21C 4946147 XJWYLROLZBKASE-BMXMUORJSA-N 337.507 4.485 30 40 EIEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O 6067611 WTKBZJAWPZXKJU-NLEAXPPASA-N 346.467 4.202 30 40 EIEB endogenous,in-man C=CCOc1cccc(NC(=O)[C@H](CC)Oc2ccc(C)cc2)c1 8041400 XACFUUPFTGQPPV-IBGZPJMESA-N 325.408 4.356 30 40 EIEB N#Cc1ccc(C(=O)N2CCc3sccc3[C@H]2c2ccccc2)cc1 8115170 QLEHPUPURRVEKS-HXUWFJFHSA-N 344.439 4.408 30 40 EIEB CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CCN3CCCC3)CC[C@@H]21 12659569 JBOGVOUBSNYXLL-VCOUNFBDSA-N 339.479 4.183 30 40 EIEB biogenic CCCCC[C@H](O)C/C=C1\C(=O)C=C[C@@H]1C/C=C/CCCC(=O)O 13533040 TUXFWOHFPFBNEJ-QCQDYFLGSA-N 334.456 4.200 30 40 EIEB in-vitro C#CCOC(=O)[C@H](Oc1cccc(Cl)c1Cl)c1ccccc1 72270410 OBUXDILAMUOMGK-MRXNPFEDSA-N 335.186 4.290 30 40 EIEB C[C@@H]1CCC[C@@H](C)N1CC#C[C@@](O)(c1ccccc1)C1CCCC1 96194504 ATYQNPRNSQFWAE-WOIUINJBSA-N 325.496 4.331 30 40 EIEB N#C[C@@H](C(=O)c1cccc(F)c1)C(=O)c1c[nH]c2cc(Cl)ccc12 101253452 IDERZKNDOHCFNZ-AWEZNQCLSA-N 340.741 4.166 30 40 EIEB CCCCOc1ccc(NC(=O)[C@](C)(CCC)OCC)c(C#N)c1 225822490 WQNRHOWYUYBNCS-IBGZPJMESA-N 332.444 4.271 30 40 EIEB C[C@@H](CCC#N)Sc1nnc(-c2cccs2)n1Cc1ccco1 252493132 MZVJCVZJNRUFIF-LBPRGKRZSA-N 344.465 4.432 30 40 EIEB COc1c(Cl)cc(Cl)cc1/C=C1\C(=O)ON=C1c1ccccc1 409077473 FMVQLEBWNCUXNW-JYRVWZFOSA-N 348.185 4.347 30 40 EIEB