smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C/C(=N\OC(=O)c1ccccc1)c1ccc(C)cc1 353573 AVDJJXWYHSUYGE-GHRIWEEISA-N 253.301 3.576 30 40 CHEB COc1cccc(C(=O)C=C(C(F)(F)F)C(F)(F)F)c1 1614982 HZTBSJJYWGGGCL-UHFFFAOYSA-N 298.182 3.929 30 40 CHEB CCCCCCCC(=O)Nc1cccc([N+](=O)[O-])c1 3157916 VADNAHSWKRFMHD-UHFFFAOYSA-N 264.325 3.894 30 40 CHEB Cc1cc(S[C@@H](C)C#N)n2c(nc3ccccc32)c1C#N 4485073 MQAGTOCTALAMJU-NSHDSACASA-N 292.367 3.672 30 40 CHEB C/C(=N\OCCO/N=C(\C)c1ccccc1)c1ccccc1 5059041 RWCKFIWNPCJXMB-MXWIWYRXSA-N 296.370 3.868 30 40 CHEB COc1ccc(OC)c(C(=O)/C=C/c2ccccc2)c1 5129389 RARUAFIUCIRDKS-CSKARUKUSA-N 268.312 3.600 30 40 CHEB Cc1ccc(C)c(/C=C2\C(=O)ON=C2c2ccccc2)c1 17123309 YSJBJVQJGDLENV-WJDWOHSUSA-N 277.323 3.648 30 40 CHEB O=C1Nc2ccccc2/C1=C/C(=O)c1ccccc1Cl 35686373 MSLPZBKEXNGOGB-XFXZXTDPSA-N 283.714 3.558 30 40 CHEB Cc1nc(NC(=O)C[C@@H]2CCCC(C)(C)C2)sc1C#N 96011079 VQQYQIDSWQTHNJ-NSHDSACASA-N 291.420 3.868 30 40 CHEB CCCCCCCCS(=O)(=O)Nc1cc(C)ccc1O 100921913 OXDAUYXRYBDOLK-UHFFFAOYSA-N 299.436 3.803 30 40 CHEB CC(C)c1ccc(C(=O)/C=C(\O)c2cccnc2)cc1 103712985 VZICCTIXPZBNSP-YVLHZVERSA-N 267.328 3.987 30 40 CHEB CC1(C)[C@@H]2CCC(=O)C=C2CC[C@@H]1[C@H]1C=CC(=O)CC1 104375287 CLCQBWOMWTYTPG-JCURWCKSSA-N 272.388 3.863 30 40 CHEB C=CCCC(=O)N1CCS[C@@H](c2ccccc2)CC1 208039672 GZBXWUITUAPOGT-OAHLLOKOSA-N 275.417 3.659 30 40 CHEB C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C 3201983 ICTXHFFSOAJUMG-RMMWZPCPSA-N 298.426 3.637 30 40 CHEB biogenic C=CC[C@@H](NCc1ccco1)c1ccc(N(C)C)cc1 250570 PFLIGGWMYMSVHX-QGZVFWFLSA-N 270.376 3.753 30 40 CHEB COc1ccc(/C=N/c2cccc(C)c2C)cc1C(=O)O 100287178 OREWGZMMGPWJLG-VCHYOVAHSA-N 283.327 3.761 30 40 CHEB CC(=O)c1cccc(/N=C/c2ccccc2[N+](=O)[O-])c1 587479 IRTMJZAUDSFRRM-MHWRWJLKSA-N 268.272 3.548 30 40 CHEB C=CCNc1oc(Cc2cccc3ccccc23)nc1C#N 2704486 KVKLSYWNMUHISZ-UHFFFAOYSA-N 289.338 3.888 30 40 CHEB COc1ccc([C@H](C)/N=C/c2ccccc2O)cc1 57411860 FZPWOAXJSZHEHP-OOIIIRTPSA-N 255.317 3.581 30 40 CHEB N#Cc1ccc(CSc2nc3ccccc3o2)cc1 3555948 CETJKLXDCSXDJO-UHFFFAOYSA-N 266.325 3.992 30 40 CHEB Cc1cc(-c2ccco2)c(C#N)c2nc3ccccc3n12 38140730 YWRORAHZNCUEDP-UHFFFAOYSA-N 273.295 3.928 30 40 CHEB Cc1cc(C)nc(N/N=C/c2ccccc2C(F)(F)F)n1 5158066 HJIXXFRBFGMERK-QGMBQPNBSA-N 294.280 3.558 30 40 CHEB CCc1ccc(C(=O)N(CCC#N)c2ccc(C)cc2)o1 69706639 HIYYQIMSJQWIIF-UHFFFAOYSA-N 282.343 3.711 30 40 CHEB Cc1cc(C)cc(COc2ccc(/C=N/O)cc2)c1 408935890 FAZJZEWWLMLBBL-LICLKQGHSA-N 255.317 3.691 30 40 CHEB Cc1ccc2c(N)c(-c3ccc(C#N)cc3)sc2n1 9970610 WLWFTBBJSPKFJE-UHFFFAOYSA-N 265.341 3.726 30 40 CHEB COc1cccc(/C=C/C(=O)c2ccccc2OC)c1 32115956 VDCDIHFJTOWNEY-ZHACJKMWSA-N 268.312 3.600 30 40 CHEB Cc1cccc(Oc2c(N)cc(C#N)n2C(C)C)c1 225879782 ZQMMQJMLXJKNNK-UHFFFAOYSA-N 255.321 3.624 30 40 CHEB C[C@H]1CCc2c(sc(/N=C/c3cccnc3)c2C#N)C1 66921 VFGHWVNOEYXQQG-VSMYLPJWSA-N 281.384 3.890 30 40 CHEB CC(C)C[C@H]1CCCC[C@H]1OC(=O)C[N+]1(C)CCCCC1 1770363 UGRGSQHXKZRSIZ-IAGOWNOFSA-N 296.475 3.765 30 40 CHEB C/C(=N/Nc1ccc(C(=O)O)cc1)c1ccc(C)cc1 4699189 OASADJUAJSHSLF-ATVHPVEESA-N 268.316 3.529 30 40 CHEB C=CCNC(=O)c1sc(-c2cccc(Cl)c2)nc1C 8271760 HTVVREBMXDKCQH-UHFFFAOYSA-N 292.791 3.688 30 40 CHEB C[C@@H](NC(=O)c1ccccc1-c1ccccc1C#N)C1CC1 10031391 LROAIEJNVFCLMF-CYBMUJFWSA-N 290.366 3.754 30 40 CHEB Cc1ccc(OC(=O)[C@@H](C)Oc2ccc(C#N)cc2)c(C)c1 16013642 IABCQCRLOXWNOS-CQSZACIVSA-N 295.338 3.548 30 40 CHEB O=C1/C(=C\c2cccc([N+](=O)[O-])c2O)Sc2ccccc21 33292953 RWEYFEARYCGCLM-MDWZMJQESA-N 299.307 3.630 30 40 CHEB CC(=O)/C=C1/Nc2cc(-c3ccccc3)ccc2O1 40545720 LOOZATSFNJPTFW-SXGWCWSVSA-N 251.285 3.588 30 40 CHEB N#Cc1ccc(C(F)(F)F)nc1-c1cccc(F)c1 47203959 WOSBXZNNGXZWJL-UHFFFAOYSA-N 266.197 3.778 30 40 CHEB CCN(CC)CC#C[C@](O)(c1ccccc1)C1(C)CCCC1 67319186 NJGXPXGOPQOGRQ-FQEVSTJZSA-N 299.458 3.800 30 40 CHEB N#CCC(=O)c1c[nH]c2cccc(OCc3ccccc3)c12 84858818 TYRFTFZJEHGGMZ-UHFFFAOYSA-N 290.322 3.843 30 40 CHEB O=C1/C(=C/c2ccccc2Cl)Cc2c(O)cccc21 96931908 QPELJVLXGRLPFO-DHZHZOJOSA-N 270.715 3.868 30 40 CHEB Cc1ccccc1C(=O)N1C[C@@]2(C)[C@@H]3CC[C@]2(C)[C@]1(C#N)C3 100920895 VDGDKHICIYPODT-GRGSLBFTSA-N 294.398 3.540 30 40 CHEB CC(C)C[C@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)O 103210273 ZDKBDLUPBIVDFF-QLEXQAATSA-N 278.392 3.685 30 40 CHEB N#Cc1ccc(Cc2ccccc2)cc1Br 230537981 VYDSMAQZZSHTMV-UHFFFAOYSA-N 272.145 3.912 30 40 CHEB Clc1ccc(/N=C\c2ccc(N3CCOCC3)o2)cc1 409020932 VXXVKAZGUUHNNG-BOPFTXTBSA-N 290.750 3.520 30 40 CHEB Cc1nnc(NCC23CC4CC(CC(C4)C2)C3)c(C#N)c1C 29525150 FVJBBVPFYXXWNY-UHFFFAOYSA-N 296.418 3.593 30 40 CHEB O=C(C[n+]1ccc2ccccc2c1)c1cccc(Cl)c1 4655609 XPZZPRLSOGFVFB-UHFFFAOYSA-N 282.750 3.664 30 40 CHEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1[C@@H]1O[C@@H]1C2=O 119351471 JORKPPZTZOSXIM-VUQMIYBYSA-N 288.431 3.976 30 40 CHEB C=CCN1C(=O)/C(=C/c2ccc(C)cc2C)SC1=S 33318230 DEJCDVMUBNMBHC-LCYFTJDESA-N 289.425 3.691 30 40 CHEB CC(C)c1nn(Cc2cccc3ccccc23)c(N)c1C#N 225848439 QOUYXJKLFZXECZ-UHFFFAOYSA-N 290.370 3.662 30 40 CHEB C[C@@H]1[C@H](C#N)CN1C(c1ccccc1)c1ccccc1 196302442 FWCNLDUDKXUUDF-RHSMWYFYSA-N 262.356 3.620 30 40 CHEB O=C(/C=C\c1ccccc1Cl)c1ccc(O)cc1 15924504 GTSKIPKSVPFFLB-YFHOEESVSA-N 258.704 3.942 30 40 CHEB CC(C#N)(C#N)/N=N/c1ccc(Cl)cc1Cl 18046743 VONQNZZIBSFACY-FOCLMDBBSA-N 253.092 3.883 30 40 CHEB Cc1cc(/N=C/c2sc3ccccc3c2O)no1 5537794 IUUDMCPJAGJFRM-VGOFMYFVSA-N 258.302 3.654 30 40 CHEB N#Cc1cc(N)ccc1Nc1cccc(C(F)(F)F)c1 41020479 PCMNUPPSKSWUSY-UHFFFAOYSA-N 277.249 3.903 30 40 CHEB Cc1cc(/C=N/c2ccc(Cl)cc2O)c(C)n1C 100206915 XJMUMBSVRQOEJI-LZYBPNLTSA-N 262.740 3.752 30 40 CHEB N#CC1(N(O)C(=O)Nc2ccccc2Cl)CCCCC1 4809123 IKIOLBNDDIVNIC-UHFFFAOYSA-N 293.754 3.790 30 40 CHEB COc1ccnc(Oc2ccc3ccccc3c2)c1C#N 1398110 HDKIPAMZAQSHAT-UHFFFAOYSA-N 276.295 3.907 30 40 CHEB CCCCCCCCNC(=O)c1ccc(OC)cc1 2057660 PFPZBGVQHQRDIK-UHFFFAOYSA-N 263.381 3.786 30 40 CHEB C=C(Br)CCCc1cccc(OC)c1 45028329 GLANSEBPJHTHPA-UHFFFAOYSA-N 255.155 3.927 30 40 CHEB CCOc1ccc(/C=N/N2[C@H](C)CCC[C@H]2C)cc1OC 5786168 WCZKXQHIFZVOSB-RWNNJQNRSA-N 290.407 3.691 30 40 CHEB COc1ccc(/N=C\c2ccc(N3CCCC3)cc2C)cn1 408959737 DYWASDJQRDWQOF-UNOMPAQXSA-N 295.386 3.749 30 40 CHEB Cc1ccc(-c2coc(B3OC(C)(C)C(C)(C)O3)c2)cc1 198094100 KZTGUHHEMVUAEG-UHFFFAOYSA-N 284.164 3.554 30 40 CHEB Cc1ccc(C(=O)/C=C\c2cccc([N+](=O)[O-])c2)cc1 12370919 SGCDUQWVNMXCOR-YFHOEESVSA-N 267.284 3.799 30 40 CHEB N#Cc1ccc([C@H]2SCc3nc4ccccc4n32)cc1 12942750 QTXIUOCGAKXPES-MRXNPFEDSA-N 277.352 3.702 30 40 CHEB CC(C)c1ccc(/C=N/N=C2\C(=O)Nc3ccccc32)cc1 4412058 SMMBSCORKDMDQB-YBFXNURJSA-N 291.354 3.585 30 40 CHEB CC[C@H](C)Nc1oc(-c2cccc(F)c2)nc1C#N 96346103 JIWXRFWNUPIKJN-VIFPVBQESA-N 259.284 3.563 30 40 CHEB Cc1cccc(/C=N/c2cc([N+](=O)[O-])ccc2C)c1 297430 QRLLECDVIJQLJW-MHWRWJLKSA-N 254.289 3.962 30 40 CHEB C=CCCC(=O)Nc1cccc(NC(=O)CCC=C)c1C 59520233 AFNHEFSKDFNYLC-UHFFFAOYSA-N 286.375 3.804 30 40 CHEB C=CCc1cccc(/C=N/c2cncc(Cl)c2)c1O 3156376 LRTDYDIABZNATB-QGMBQPNBSA-N 272.735 3.920 30 40 CHEB N#Cc1nc(/C=C/c2cccs2)oc1N1CCCCC1 16768484 REUJAJPJVCWDNF-VOTSOKGWSA-N 285.372 3.768 30 40 CHEB CC[C@@H](C)Sc1nc(N)c(C#N)c(C2CCCCC2)n1 225894870 FJRRWZHVNJRNON-SNVBAGLBSA-N 290.436 3.869 30 40 CHEB C/C(=N\OC1=CC(=O)CC(C)(C)C1)c1ccccc1 16941289 JLOHYOHGXHDPON-SFQUDFHCSA-N 257.333 3.700 30 40 CHEB C/C(=N/N=c1\[nH]c(-c2ccccc2)cs1)c1ccco1 6292950 QIDOXNFGGVEZGC-BOPFTXTBSA-N 283.356 3.661 30 40 CHEB CCCC[C@@H](CN(C)C)C(=O)/C=C/c1ccccc1 1609886 PXNAVICRUUPTME-DBTPVHCXSA-N 259.393 3.637 30 40 CHEB O=C(O)c1cc(/N=C/c2ccc(Cl)s2)ccc1O 4627281 ABANMHNZSHNCDW-MKMNVTDBSA-N 281.720 3.556 30 40 CHEB CCCCOC(=O)c1cccc2c1-c1ccccc1/C2=N\O 4899069 CIBJSUFKVCUGGI-HTXNQAPBSA-N 295.338 3.851 30 40 CHEB COc1cccc(/C(C)=N/Nc2ccc(F)cc2F)c1 5162369 RRSLEEHWAPMWJS-VCHYOVAHSA-N 276.286 3.810 30 40 CHEB CCCCOc1ccc(/C(=N/O)c2ccccc2)c(O)c1 5420489 XKLFBEHONAWGKI-ISLYRVAYSA-N 285.343 3.798 30 40 CHEB O=C(/C=C/c1cccnc1)c1cccc(Br)c1 7586860 NTMMNDZZHPICBG-VOTSOKGWSA-N 288.144 3.740 30 40 CHEB N#Cc1cccc(CN2CCC[C@@H]2c2ccsc2)c1 36395373 OOEZVBOTNZHVGW-MRXNPFEDSA-N 268.385 3.957 30 40 CHEB C[C@H](NC(=O)C1(C#N)CCCC1)c1cccc(Cl)c1 40468679 DMXSWDSJVBSVGP-NSHDSACASA-N 276.767 3.601 30 40 CHEB C=C(C)COc1cccc(NCc2c(C)nn(C)c2C)c1 95429017 GLWCAXJSQHVDRC-UHFFFAOYSA-N 285.391 3.604 30 40 CHEB CCCC[C@H](CC)[C@H](O)C#Cc1ccc(N(C)C)cc1 95632997 CLHZTLKKLCQUCQ-FUHWJXTLSA-N 273.420 3.681 30 40 CHEB Cc1[nH]nc(C(F)(F)C(F)(F)C(F)(F)F)c1Cl 4329287 AURQNTNYDNVWDY-UHFFFAOYSA-N 284.562 3.661 30 40 CHEB C=C(C)C[C@@H]1CC=C(Br)[C@H](CC(=C)C)N1 58823995 UDDMDHHEBSHOCE-AAEUAGOBSA-N 270.214 3.928 30 40 CHEB C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O 118917854 UMDCOKNNLDEKJB-KZYORJDKSA-N 286.415 3.655 30 40 CHEB CC1(C)CCC[C@@]2(O[C@@H]2c2ccc(Cl)cc2)C1=O 4888968 RZJRQXASOLXLIZ-DOMZBBRYSA-N 264.752 3.929 30 40 CHEB N#Cc1ccc(/C=C/C(=O)c2ccc(F)cc2F)cc1 7712547 NDJMLPXCPUERAE-VMPITWQZSA-N 269.250 3.733 30 40 CHEB Cc1cc(NC(=S)Nc2ccc(C#N)cc2)ccc1F 71760594 QVTFIQXPKRSSCL-UHFFFAOYSA-N 285.347 3.815 30 40 CHEB C[C@H](CC#N)N1CCC(c2nc3ccccc3s2)CC1 40554286 PFQUHZNLPLDNNS-GFCCVEGCSA-N 285.416 3.778 30 40 CHEB CCc1cccc2c1NC(=O)/C2=N\Nc1ccc(C)cc1C 223732936 DFHITZFMINQQEM-UHFFFAOYSA-N 293.370 3.634 30 40 CHEB CC(=O)C1=C(C)OC(C)=C[C@@]12Nc1cc(C)c(C)cc1O2 40546260 KUFQUENFTGBZKO-KRWDZBQOSA-N 285.343 3.601 30 40 CHEB CCCCOCC(F)(F)C(F)(F)C(F)(F)C(F)F 1565659634 OKJKIGPDPYAXKR-UHFFFAOYSA-N 288.178 3.974 30 40 CHEB C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C(CCC(=O)C4)[C@@H]3CC[C@]21C 16968675 ICTXHFFSOAJUMG-OMZCGLGVSA-N 298.426 3.637 30 40 CHEB C/C(=N/Nc1nc2ccccc2s1)c1ccccn1 17127502 WKVJAFTUYKOSOR-YVLHZVERSA-N 268.345 3.527 30 40 CHEB N#Cc1ccccc1CN1CCC[C@@H]1c1ccsc1 36393218 QBWQWTQNUGMRSG-MRXNPFEDSA-N 268.385 3.957 30 40 CHEB CCCCCCCCOc1ccc([C@@H](N)CC(=O)O)cc1 3153720 INDITZAUKPWKKM-INIZCTEOSA-N 293.407 3.900 30 40 CHEB CCOc1ccc(/C=N/N(C)c2ccccc2)cc1 59151423 ROPJIZNCXWMLIT-GHRIWEEISA-N 254.333 3.556 30 40 CHEB N#Cc1ccccc1OCc1ncc(-c2ccccc2)o1 8519039 TUVNVYFVQAWWLU-UHFFFAOYSA-N 276.295 3.792 30 40 CHEB CC[C@@H](NCc1ccc(C#N)cc1)c1ccc(OC)cc1 32836296 ZHIPUZKPJCNYIN-GOSISDBHSA-N 280.371 3.808 30 40 CHEB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=N\Cc1ccccc1 100931979 SPBAMFJNRQAYJR-DIYWZZBJSA-N 255.361 3.653 30 40 CHEB FC(F)(F)c1cnc(N/N=C/c2ccco2)c(Cl)c1 8084170 FFKRGPCMOZYCST-UBKPWBPPSA-N 289.644 3.793 30 40 CHEB CSc1ccc(/C=N/Nc2ccc(F)cc2)cc1 5018884 MKCVTHFVETYYNT-MHWRWJLKSA-N 260.337 3.994 30 40 CHEB N#Cc1cccnc1NC[C@@H]1CCCO[C@H]1c1ccccc1 71828004 FKNYSTKPIDZUTF-IRXDYDNUSA-N 293.370 3.533 30 40 CHEB Cc1ccc(/C=C2/COc3ccccc3C2=O)cc1[N+](=O)[O-] 96767443 AHJGCGXMWVRGRT-JYRVWZFOSA-N 295.294 3.562 30 40 CHEB CCCN(CC#N)C(=O)c1cc(F)c(Cl)cc1Cl 59934317 UXCOBVJVKQDPBN-UHFFFAOYSA-N 289.137 3.508 30 40 CHEB O=C(O)c1ccc(/N=C\c2c(O)ccc3ccccc23)cc1 13124361 VZEJBHQYZBEMMM-ODLFYWEKSA-N 291.306 3.994 30 40 CHEB N#CCc1csc2ccc(Br)cc12 5770806 FXPSKDXIAHKGJM-UHFFFAOYSA-N 252.136 3.730 30 40 CHEB CCCCCCCCCCCN1CCCNCC1 100413831 NGOGDZCYLSHPIB-UHFFFAOYSA-N 254.462 3.813 30 40 CHEB CC(=O)/C=C/c1c(-c2ccc(F)cc2)nc2sccn12 4002636 KRNIHOFQMIPOPX-FARCUNLSSA-N 286.331 3.804 30 40 CHEB CN(C)c1cccc(C(=O)Nc2ccc(C#N)c(Cl)c2)c1 5586497 BUHHTTMXPYJHHZ-UHFFFAOYSA-N 299.761 3.530 30 40 CHEB C=CCOc1ccccc1CNCc1ccc(C)cc1 6600498 XPTHEQUNSSTRES-UHFFFAOYSA-N 267.372 3.850 30 40 CHEB CCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 98050585 KTWNQIGDYSOLGD-UHFFFAOYSA-N 293.407 3.507 30 40 CHEB NC(=O)c1ccc(/N=C/c2cccc(Cl)c2Cl)cc1 587487 IHKTZKDZPKPCPI-QGMBQPNBSA-N 293.153 3.843 30 40 CHEB Cc1ccc2nc(N/N=C\c3ccccc3O)sc2c1 98086920 SSVKBJHKIVFPDJ-SXGWCWSVSA-N 283.356 3.756 30 40 CHEB CCc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1 5128120 USTMMPDZIQRNHS-KPKJPENVSA-N 252.313 3.851 30 40 CHEB C=CCCC(=O)N1CCS[C@@H](c2ccccc2F)CC1 219079757 SDAZHCMTBLIMNH-OAHLLOKOSA-N 293.407 3.799 30 40 CHEB C=CCCC(=O)N1CCCC[C@@H]1CSC(C)(C)C 390831977 WKJLKBMXVOEILV-CYBMUJFWSA-N 269.454 3.865 30 40 CHEB COc1ccc(/N=N/c2sc(CC#N)nc2C)cc1 3849312 BBHPNOATWWBFDW-WUKNDPDISA-N 272.333 3.942 30 40 CHEB Cc1c(/C=N/Nc2ccccc2)c2ccccc2n1C 5212114 YUBVCKKEAMMSMV-LDADJPATSA-N 263.344 3.933 30 40 CHEB Cc1ccc(/C(S)=N/C(=O)Nc2ccccc2)cc1 6486978 PDXFQRBRKFZFJR-UHFFFAOYSA-N 270.357 3.904 30 40 CHEB C[C@H](Sc1ccccc1)C(=O)Nc1cccc(C#N)c1 15316342 LYXSWDHPWNKCPF-LBPRGKRZSA-N 282.368 3.678 30 40 CHEB CCN(CC)c1ccc(/N=C2/C=CC(=O)C(C)=C2)c(C)c1 17146941 ZQGLHFWKRCVHJX-CYVLTUHYSA-N 282.387 3.999 30 40 CHEB N#Cc1cc(C(F)(F)F)ccc1NCCCOCC1CC1 95963264 ORQDMZWWXOGHEK-UHFFFAOYSA-N 298.308 3.806 30 40 CHEB CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=C\Nc1ccccc1C(=O)O 100364410 HQZFNBAHDOKMNO-BWCQXNQQSA-N 299.370 3.706 30 40 CHEB CC1=Nc2ccccc2/C1=N\Nc1cccc(F)c1 108160133 HFDCXAMYCMBKNU-CYVLTUHYSA-N 253.280 3.748 30 40 CHEB CCn1c(N/N=C/c2cc(C)ccc2O)nc2ccccc21 408692853 WWVCOYLFVPIFSM-WOJGMQOQSA-N 294.358 3.516 30 40 CHEB C[C@@](C#N)(Nc1ccc(Cl)cc1)c1cccnc1 344078 YEOUXKVULIAPOZ-AWEZNQCLSA-N 257.724 3.586 30 40 CHEB N#Cc1nc(-c2ccc(F)cc2)oc1N1CCCCCC1 544506 GLWKBUPXCUDAGW-UHFFFAOYSA-N 285.322 3.733 30 40 CHEB CCN(CC)C(=S)S[C@@H]1CCCCCC/C1=N\O 5452950 QBMYRHXINIHCCU-SLQMCABGSA-N 288.482 3.899 30 40 CHEB N#Cc1c2c(cn3c1nc1ccccc13)Cc1ccccc1-2 13218855 VHGZDYPQCQJPOG-UHFFFAOYSA-N 281.318 3.930 30 40 CHEB N#Cc1ccc(COC(=O)c2cc(Cl)ccc2F)cc1 18798908 WLPXVNNMDSAUSL-UHFFFAOYSA-N 289.693 3.708 30 40 CHEB CCc1ccc2nc(N3CCC(C)CC3)c(C#N)cc2c1 19904748 FAASFEIKZIWIBR-UHFFFAOYSA-N 279.387 3.905 30 40 CHEB CC1=C(C)CN(CCc2c[nH]c3ccccc23)[C@H](C#N)C1 31960345 WFYZAGHXYAWVAU-INIZCTEOSA-N 279.387 3.645 30 40 CHEB CC(C)/C(Cl)=N\OC(=O)Nc1ccccc1F 73332903 YCDALHLZEUKJJQ-XNTDXEJSSA-N 258.680 3.583 30 40 CHEB COC(=O)c1ccc(/N=C/c2cc(C)c(O)c(C)c2)c(C)c1 107906273 JMEIOXLSUYTRNW-VXLYETTFSA-N 297.354 3.855 30 40 CHEB N#Cc1cc(Cl)c(OCc2cccnc2)c(Cl)c1 216846977 PLHMOSXJOJVAKQ-UHFFFAOYSA-N 279.126 3.839 30 40 CHEB C=CCOc1cccc(NC(=S)NC(C)(C)CC)c1 225645356 BOPUKORXWLWIDF-UHFFFAOYSA-N 278.421 3.726 30 40 CHEB CC[C@@H](C)OCC(F)(F)C(F)(F)C(F)(F)C(F)F 1772820741 KKPPSOPOZKACPV-RXMQYKEDSA-N 288.178 3.973 30 40 CHEB CC(=O)Nc1ccc(C=CC(=O)c2ccccc2)cc1 2038118192 MJYUMWOKEJNYEM-UHFFFAOYSA-N 265.312 3.541 30 40 CHEB N#Cc1ccccc1COc1ccc(Cl)cc1C=O 9237605 FJTVZCBJVDTINJ-UHFFFAOYSA-N 271.703 3.603 30 40 CHEB N#Cc1ccccc1CN1C(=O)c2cccc3cccc1c23 6626527 IFURFKBOKILXSU-UHFFFAOYSA-N 284.318 3.872 30 40 CHEB CC(C)(C#N)CCCSCc1nc(C(C)(C)C)no1 95967179 HFJNWIIUXQRZQL-UHFFFAOYSA-N 281.425 3.930 30 40 CHEB COc1ccccc1C(=O)/C=C/c1ccc(C)cc1 32107542 YNOZRTZOCFOXDS-VAWYXSNFSA-N 252.313 3.900 30 40 CHEB CC(C)c1cnc(SC[C@H](C#N)CCC#N)n1C1CC1 96417585 RQMXOXGKXIBHIH-LBPRGKRZSA-N 288.420 3.877 30 40 CHEB N#CCc1csc2c(Br)cccc12 88038980 PNHSTJCRNFIJKF-UHFFFAOYSA-N 252.136 3.730 30 40 CHEB Cc1ccc(NC(=O)[C@@H](C)Oc2cccc(C#N)c2)c(C)c1 12889638 OXTAMYRRQADXTP-CQSZACIVSA-N 294.354 3.581 30 40 CHEB O/N=C(/CC/C(=N\O)c1ccccc1)c1ccccc1 13407525 WOPZDBGFQQIDGX-JRDMOELTSA-N 268.316 3.524 30 40 CHEB N#CCc1cccc(-c2ccccc2C(F)(F)F)n1 306145228 QUJYPWVLIMBDQR-UHFFFAOYSA-N 262.234 3.833 30 40 CHEB in-vitro CC(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1 62077 BVABHWRNVARUQC-MHWRWJLKSA-N 268.272 3.548 30 40 CHEB N#Cc1c(-c2ccccc2)cn(-c2ccccc2)c1N 521767 CJNPJKYCHRKYHU-UHFFFAOYSA-N 259.312 3.598 30 40 CHEB CC1(C)C(=O)C=C(c2ccccc2)[C@@]1(O)c1ccccc1 1759970 CDKIQMXSSYUUBK-IBGZPJMESA-N 278.351 3.567 30 40 CHEB N#Cc1ccc(C(=O)OCc2nc3ccccc3s2)cc1 3264593 JEFREUIMXXYHMH-UHFFFAOYSA-N 294.335 3.525 30 40 CHEB C=CCc1cc(OC)ccc1OCCCCNC(C)C 3388243 ZSQUZZJGOQBUAT-UHFFFAOYSA-N 277.408 3.581 30 40 CHEB Cc1sc2ncnc(N/N=C\c3cccs3)c2c1C 4679510 ASKASIPSPQHLCS-SOFYXZRVSA-N 288.401 3.816 30 40 CHEB O=C1C(Cl)=C(Cl)[C@]2(Cl)[C@H]3CC[C@H](C3)[C@@]12Cl 5049668 GWBBBAHMVVGLCO-KWRDXHJWSA-N 285.985 3.643 30 40 CHEB O=C(C=C1SCCCCS1)/C=C/c1ccco1 5580529 FTUULSJFUMMDCE-AATRIKPKSA-N 266.387 3.964 30 40 CHEB N#Cc1ccc(NC(=O)Cc2ccc3c(c2)CCCC3)cc1 7734778 JFDXVPUMCOPRNM-UHFFFAOYSA-N 290.366 3.618 30 40 CHEB Cc1ccc(/C=C/C(=O)Nc2ccc(CC#N)cc2)cc1 8126240 GUYXYMYRZIIISU-DHZHZOJOSA-N 276.339 3.713 30 40 CHEB CN(C)Cc1cc(/C=N/C2CCCCC2)c(S)s1 12413941 UUSIWKFMQNUKKP-OQLLNIDSSA-N 282.478 3.850 30 40 CHEB N#C/C(=N\Nc1cccc(Cl)c1)C(=O)c1ccccc1 13111736 OACSOFKENCAAQU-XMHGGMMESA-N 283.718 3.514 30 40 CHEB CCc1ccc(N/C(S)=N\Cc2cccnc2)cc1 13659061 CRGIDNQOLXFIPN-UHFFFAOYSA-N 271.389 3.542 30 40 CHEB CC(=O)/C=C/c1ccc(OC(=O)/C=C\c2ccccc2)cc1 17127885 QUEMLRMRLGWHAV-UWWXTLEHSA-N 292.334 3.908 30 40 CHEB C=CCOc1ccccc1CNCCc1ccccc1 19797570 MZYDHUJKZCUDLM-UHFFFAOYSA-N 267.372 3.584 30 40 CHEB in-vitro Cc1cc(C#N)c(C)n1-c1cccc(Br)c1 32121425 QSCABBLLCRBTNW-UHFFFAOYSA-N 275.149 3.728 30 40 CHEB N#Cc1ccc(SC(F)(F)C(F)(F)F)c(F)c1 91252556 GMUXJAIROUXYRM-UHFFFAOYSA-N 271.185 3.945 30 40 CHEB CC[C@@H](C)C[C@@](C)(O)C#Cc1cc(Cl)ccc1OC 95631517 AVMCXYGSEARUJA-WBMJQRKESA-N 280.795 3.887 30 40 CHEB Cc1c(/C=C/C(=O)/C=C\N(C)C)sc2ccccc12 100286587 RZLJCDJVWAVLCF-OCBXPSTGSA-N 271.385 3.867 30 40 CHEB CC(=O)c1ccc(Oc2ncccc2C#N)c(Cl)c1 120386781 YPBWASXLSARXEX-UHFFFAOYSA-N 272.691 3.602 30 40 CHEB CC1=CC(C)(C)N(C(C)C)c2ccc(/C=N/O)cc21 223478918 LUCZLABTDLTCIA-LICLKQGHSA-N 258.365 3.905 30 40 CHEB C#CCOc1cccc(/C=C2\Cc3ccccc3C2=O)c1 409373458 UAHHRRQBOVLUNL-LFIBNONCSA-N 274.319 3.521 30 40 CHEB Cc1c(F)cccc1NC(=O)Nc1ccc(C#N)cc1 51354513 HAJFKCPZAOWQBW-UHFFFAOYSA-N 269.279 3.650 30 40 CHEB CC(C)(C)c1cc(C(F)(F)F)nc(S)c1C#N 2558538 ZOCDCGFHGCSGKY-UHFFFAOYSA-N 260.284 3.558 30 40 CHEB COc1cccc2c1N(Cc1cccc(C#N)c1)CCC2 32825429 BDEPKUFFAAZOFG-UHFFFAOYSA-N 278.355 3.520 30 40 CHEB Cc1[nH]c2ccccc2c1/C=C1\C(=O)[C@H]2CC[C@H]1C2 104098187 FBZHOMQOIOVEID-SQDMWPRVSA-N 251.329 3.859 30 40 CHEB N#Cc1ccc([C@@H]2C=C(c3cccs3)NC(S)=N2)cc1 28466595 IONVIAQBPHPJTO-LBPRGKRZSA-N 297.408 3.591 30 40 CHEB C(=N\c1ccccn1)\c1ccc(/C=N\c2ccccn2)cc1 104183863 GEESYBLNAPUAMQ-JZTLMNBPSA-N 286.338 3.978 30 40 CHEB Cc1ccc(CN(C)/N=N\c2ccc(C#N)cc2)cc1 104181927 AWYBXQVCRZZLIE-HNENSFHCSA-N 264.332 3.997 30 40 CHEB CC(=O)[C@@]12CCC(c3ccccc3)(c3ccccc3)C[C@H]1O2 100370684 KANHWMKWCUYZAK-QUCCMNQESA-N 292.378 3.883 30 40 CHEB COc1ccc(SN=C2C=C(C)C(=O)C(C)=C2)cc1 26787360 GBLOOURQNUTVHA-UHFFFAOYSA-N 273.357 3.619 30 40 CHEB CCOc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OC 6537778 UGHJVFDKGIBIRI-ONNFQVAWSA-N 298.338 3.696 30 40 CHEB CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2ccccc2)c1C 4728553 QDYFTUFZXFSLLQ-ZHACJKMWSA-N 297.354 3.704 30 40 CHEB C#CCN(C(=O)c1nccc2ccccc12)C1CCCCC1 83812519 NGODMAHMWJXZKS-UHFFFAOYSA-N 292.382 3.643 30 40 CHEB CC(=O)C(C(C)=O)=C1Nc2cc(-c3ccccc3)ccc2O1 40545722 LMLTYSCXCWLLLX-UHFFFAOYSA-N 293.322 3.548 30 40 CHEB Cc1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)cc1F 44842725 HDBWFSBQXWJFJL-VOTSOKGWSA-N 299.301 3.671 30 40 CHEB CC(C)(C)[C@@H]1C[C@H](C(C)(C)C)C(=O)C([N+]#N)=C1O 137156065 YJPAXEHZSANGLT-DTORHVGOSA-O 251.350 3.906 30 40 CHEB CCCc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1 225854363 SUNHBYZSFQKGOE-UHFFFAOYSA-N 273.767 3.596 30 40 CHEB N#C[C@H]1C2c3ccccc3C(c3ccccc32)[C@@]1(Cl)C#N 255187132 BKDGOMXFZDSBJP-FCCDEINASA-N 290.753 3.918 30 40 CHEB CCCCCC[C@](C)(O)C#Cc1ccc(OC)c(OC)c1 95631951 MEERESOHQIIFLZ-SFHVURJKSA-N 290.403 3.777 30 40 CHEB C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N1CCc3ccccc3C1)C2 100261392 IHEQNYJMYBZQDG-FXAWDEMLSA-N 295.426 3.954 30 40 CHEB Nc1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=N/O 22241179 QEYORUQSHPRAST-LGMDPLHJSA-N 279.126 3.783 30 40 CHEB N#Cc1ccc(COc2cccc3cccnc23)cc1 3286305 XSFRFSZCFKYBAZ-UHFFFAOYSA-N 260.296 3.685 30 40 CHEB N#Cc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1 3321855 OZFVDJOUFYJUTG-UHFFFAOYSA-N 290.244 3.829 30 40 CHEB Cc1ccc(NC(=S)Nc2cccc(C#N)c2)cc1F 7351692 NEGUTVZESOAGTC-UHFFFAOYSA-N 285.347 3.815 30 40 CHEB CN/N=C1\CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C 12693541 SBVFQTNRIXLYNI-HUEVRWBDSA-N 298.430 3.824 30 40 CHEB Cc1nc2ccccc2nc1Oc1cccc(C#N)c1 13007261 LDUUVQCFWOJFQP-UHFFFAOYSA-N 261.284 3.602 30 40 CHEB CC(C)c1nnc(/N=C(\O)c2ccc(O)c(Cl)c2)s1 24924451 NUUQSVSSPBGFET-UHFFFAOYSA-N 297.767 3.657 30 40 CHEB C/C(CC12CC3CC(CC(C3)C1)C2)=N\Nc1cnccn1 44655106 CEISYTUJBDFRPR-UDWIEESQSA-N 284.407 3.871 30 40 CHEB C[C@H](N/C(=N/C1CC1)c1ccco1)c1ccccc1 71843631 RQBGSHAFPPTPDS-LBPRGKRZSA-N 254.333 3.539 30 40 CHEB CCOc1ccc(/C=C2\Nc3ccccc3C2=O)cc1OC 102442231 LAJPIYLMXCYHFD-GDNBJRDFSA-N 295.338 3.743 30 40 CHEB CC[C@@H](C)n1nc(OCc2cc(C)ccc2C)c(C#N)c1N 225833743 IHRRIRKGCZKNFR-CYBMUJFWSA-N 298.390 3.504 30 40 CHEB CCCCn1c(C#N)cc(N)c1Cc1ccc(C)cc1 225851989 RUYUXHGDXCZHEO-UHFFFAOYSA-N 267.376 3.641 30 40 CHEB C=CCOCCCC(F)(F)C(F)(F)Br 1083809830 QEPSVHWMZCCEMG-UHFFFAOYSA-N 279.071 3.592 30 40 CHEB CC(C)(C)c1n[nH]cc1/C=C/C(=O)c1ccc([N+](=O)[O-])cc1 58431922 WYZVUDUHANCNDE-RMKNXTFCSA-N 299.330 3.512 30 40 CHEB CC(C)(C)[C@](O)(C#Cc1ccccc1)c1ccccc1 67319257 QMLXYBCCWSQGBH-IBGZPJMESA-N 264.368 3.972 30 40 CHEB COc1ccc2c(C#N)cc3c(c[n+](C)c4ccccc34)c2c1 1565492 HKASFDRZRZGUGK-UHFFFAOYSA-N 299.353 3.851 30 40 CHEB CCCCCCCCCCSc1n[nH]c(N)n1 8440343 VGCORPJWJQCVBM-UHFFFAOYSA-N 256.419 3.620 30 40 CHEB CON=C(Cc1ccc(Cl)cc1Cl)c1cccnc1 253652063 VXHPEKCIXLZKOY-UHFFFAOYSA-N 295.169 3.982 30 40 CHEB COP(=O)(OC)[C@H](C)C/C(C)=N/Nc1ccccc1 5748045 SCHYKCPZWYAXGT-SLQMCABGSA-N 284.296 3.739 30 40 CHEB CCc1nc(N2CCC(C)CC2)c(C#N)c2c1CCCC2 19708426 UNZRBEXRJMYZIK-UHFFFAOYSA-N 283.419 3.631 30 40 CHEB N#Cc1cn(C(=O)c2cc3ccccc3o2)c2ccccc12 226361730 BGHHMKWSBLNMDL-UHFFFAOYSA-N 286.290 3.948 30 40 CHEB C=CC[C@H]1CC=C[C@H](C)N1C(=O)OCc1ccccc1 1456593 ZIHKRMPHQOGTEV-HOCLYGCPSA-N 271.360 3.918 30 40 CHEB N#Cc1cccc(/C=C2/CCc3ccccc3C2=O)c1 1624876 MQAZAYSOARYUKZ-WJDWOHSUSA-N 259.308 3.771 30 40 CHEB CC(=O)Nc1ccc(N/C=C/C(=O)c2ccc(F)cc2)cc1 2793861 WFWWCBVWYRDCHA-ZHACJKMWSA-N 298.317 3.593 30 40 CHEB O=C(Cc1ccccc1)O/N=C1\CCCc2ccccc21 4014735 JAJWWJPSUJORDV-HTXNQAPBSA-N 279.339 3.513 30 40 CHEB C[C@H]1CCCC/C1=N\NC(=S)Nc1ccccc1 13683528 MQUIDKFTZLXHED-QRKKIEFCSA-N 261.394 3.539 30 40 CHEB C=CCN(C(=O)c1ccco1)c1nc2ccccc2s1 14196533 WQGXUFOMLVYSOA-UHFFFAOYSA-N 284.340 3.722 30 40 CHEB CC(=O)C/C(C)=N\c1cccc(/N=C(/C)CC(C)=O)c1 16924858 KTHNFIGMSOICNJ-WHYMJUELSA-N 272.348 3.830 30 40 CHEB Cc1nn(C)cc1C(=O)/C=C/c1ccccc1C(F)(F)F 40150604 INXWVUZSOAMNSV-BQYQJAHWSA-N 294.276 3.643 30 40 CHEB N#Cc1ccccc1Cn1ccc(-c2ccc(F)cc2)n1 72079560 RWGQYLCSKQODAA-UHFFFAOYSA-N 277.302 3.609 30 40 CHEB C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]2(C)[C@@H]1/C=C/C(C)=O 96023862 BQLIBSZGTNAGNT-ZRDMDAGASA-N 290.403 3.995 30 40 CHEB biogenic O=C1C(Cl)=C(Cl)[C@]2(Cl)[C@H]3CC[C@@H](C3)[C@@]12Cl 104107274 GWBBBAHMVVGLCO-MVTAHNJOSA-N 285.985 3.643 30 40 CHEB CCCCCCCCNC(=O)c1ccc2cnncc2c1 408975992 DITWCEVGDVQPBF-UHFFFAOYSA-N 285.391 3.720 30 40 CHEB O=C1C=CC(=C2C=Cc3c(Cl)cccc3O2)C=C1 580579864 LJWWDZBXLDNJRD-UHFFFAOYSA-N 256.688 3.695 30 40 CHEB CS/C(N(C)c1ccccc1)=[N+](\C)c1ccccc1 1704576 NZNNMOGUTIXLCC-UHFFFAOYSA-N 271.409 3.816 30 40 CHEB O/N=C/c1ccc(Oc2cccc(C(F)(F)F)c2)nc1 100468397 AQRQZTWECSYTTL-QGMBQPNBSA-N 282.221 3.701 30 40 CHEB O=C1C=C(NCc2ccccc2)C[C@@H](c2ccccc2)C1 100937817 AKCVUCHSNYTTJR-QGZVFWFLSA-N 277.367 3.807 30 40 CHEB C[C@H](Nc1ncccc1C#N)c1ccccc1Cl 24107404 MPWFHHVSXPQPNY-JTQLQIEISA-N 257.724 3.780 30 40 CHEB CCCOc1ccc(/C=N/NCc2ccccc2OC)cc1 20762819 BAOSGYKAMBJGNB-CPNJWEJPSA-N 298.386 3.608 30 40 CHEB Fc1ccccc1/C=N\N=C(/S)Nc1ccccc1 5182335 QWIPQSKPRJVYFB-YBEGLDIGSA-N 273.336 3.558 30 40 CHEB C=CCn1c(NCc2cccs2)nc2ccccc21 4608295 WMDOCQHIDCJHQI-UHFFFAOYSA-N 269.373 3.896 30 40 CHEB Cc1ccc(N/N=C/c2cccc(O)c2)cc1Cl 4922406 HHXSONCSHOVVMW-CXUHLZMHSA-N 260.724 3.800 30 40 CHEB O=C1/C(=C/c2cccnc2)CSc2c(F)cccc21 96925162 ANMSCWPIRXRVBJ-YRNVUSSQSA-N 271.316 3.593 30 40 CHEB C=CCNC(=O)N(Cc1ccccc1)C1CCCCC1 72289583 DYCDVTPOFGXAKJ-UHFFFAOYSA-N 272.392 3.717 30 40 CHEB CCCC/N=C(/NCc1cc2ccccc2o1)N1CCCC1 72271873 KQOQWGXNDDFDBC-UHFFFAOYSA-N 299.418 3.774 30 40 CHEB CC[C@H](C)n1c(C#N)cc(N)c1Cc1cccc(C)c1 225852705 UVUAILXWSUSQMF-ZDUSSCGKSA-N 267.376 3.812 30 40 CHEB O=C(O)c1cc(NN=C2CCCCC2)ccc1Cl 13337500 BZCCLKVPSACPHG-UHFFFAOYSA-N 266.728 3.770 30 40 CHEB C#Cc1cccc(NCc2c(F)c(F)c(F)c(F)c2F)c1 32754371 YEHYNTPZAINQGS-UHFFFAOYSA-N 297.226 3.976 30 40 CHEB C[C@@](C#N)(Nc1ccc(Cl)cc1)c1ccncc1 34398550 XOAMWAGFVRSLTG-AWEZNQCLSA-N 257.724 3.586 30 40 CHEB CC(C)(C)NC(=O)O/N=C1\CCCc2c1[nH]c1ccccc21 1402258 ISEGDBADKDZURW-XSFVSMFZSA-N 299.374 3.733 30 40 CHEB O=[N+]([O-])c1cccc(/N=C/c2c[nH]c3ccccc23)c1 3194754 WWTXMVIYBJJHEF-CXUHLZMHSA-N 265.272 3.827 30 40 CHEB C=CCOc1ccc(Cl)cc1CNC(C)(C)C 4670791 QBTMJKVPCCEWHV-UHFFFAOYSA-N 253.773 3.793 30 40 CHEB CCN(/N=C/c1ccc(NC(C)=O)cc1)c1ccc(C)cc1 7014833 LFFCKBLPNGAHPI-CPNJWEJPSA-N 295.386 3.814 30 40 CHEB N#Cc1cccnc1NCc1cccc(C(F)(F)F)c1 19429057 HEHFGQUECUPNTR-UHFFFAOYSA-N 277.249 3.584 30 40 CHEB C/C(=C\C(=O)c1cccnc1)Nc1c(C)cccc1C 32100653 WMNPDFPLOVISTN-GXDHUFHOSA-N 266.344 3.897 30 40 CHEB C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(C(=O)O)c(C)c1 409353095 GMOUKIMVNVSGFZ-PKNBQFBNSA-N 299.326 3.793 30 40 CHEB CSc1ccc(C(=O)/C=C2\C(=O)Nc3ccccc32)cc1 32646570 LLCRGYPQTROEDO-UVTDQMKNSA-N 295.363 3.627 30 40 CHEB Cc1cc(C)c(CCNc2ccc(C#N)cn2)c(C)c1 48565789 MITWFFBORSKLMA-UHFFFAOYSA-N 265.360 3.533 30 40 CHEB Cc1ccc(C(=O)/C=C/c2ccccc2O)c(C)c1 16957442 UURALUILAZJMAY-CSKARUKUSA-N 252.313 3.905 30 40 CHEB N#Cc1ccc(/N=C/c2ccc(N3CCCC3)cc2)cc1 5571677 LGLITSPYTHBHCF-XSFVSMFZSA-N 275.355 3.909 30 40 CHEB N#Cc1ccc(Oc2ccc(Cl)c3cccnc23)nc1 19479952 FCGGEJYEHFDFKX-UHFFFAOYSA-N 281.702 3.947 30 40 CHEB CC(=O)/C(=C/Nc1cccc([N+](=O)[O-])c1)c1ccccc1 100068169 PEBIEQXFVVAELW-WJDWOHSUSA-N 282.299 3.637 30 40 CHEB Cn1c(SCCCC#N)nnc1-c1ccc(Cl)cc1 4287347 QITVOJYDCKJTHZ-UHFFFAOYSA-N 292.795 3.531 30 40 CHEB C/C(=N\OC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccccc1 13556004 USZMRMOXPZKKKA-IQXDWNFHSA-N 279.339 3.758 30 40 CHEB N#Cc1c(Cl)nc(-c2ccccc2)c2c1CCC2 4365864 WPDVTWJIMWADKI-UHFFFAOYSA-N 254.720 3.762 30 40 CHEB COc1ccccc1C(=O)/C=C/c1sccc1C 71977148 MPMAMVMIVNVNNU-BQYQJAHWSA-N 258.342 3.961 30 40 CHEB CON(/C=C1\C(=O)[C@@]2(C)CC[C@@H]1C2(C)C)c1ccccc1 33368417 HRFIHUOLFYANGY-AGUXBPQBSA-N 285.387 3.964 30 40 CHEB N#CC1(c2ccc(NC(=O)C3CCCCC3)cc2)CC1 222973170 QLECPHLDDMPFKV-UHFFFAOYSA-N 268.360 3.761 30 40 CHEB Cc1ccc(Cl)cc1N/N=C1\C(=O)Nc2c(C)cccc21 223731079 KTVISLWGJBENLG-UHFFFAOYSA-N 299.761 3.725 30 40 CHEB CCCCCCCNC(=O)c1ccc(OCC)cc1 98050441 NUWCIXIWPXMFMW-UHFFFAOYSA-N 263.381 3.786 30 40 CHEB N#Cc1c(-c2ccccc2Cl)c2ccc(O)cc2oc1=O 96336788 FXDKUBHXDHFWOP-UHFFFAOYSA-N 297.697 3.691 30 40 CHEB Cc1c(CC#N)cc(C)c2c3c([nH]c12)CC[C@@H](C)C3 1735284 ZLFLHZVSCHEIIN-SNVBAGLBSA-N 252.361 3.976 30 40 CHEB C=C(C)[C@H](C)CNC(=O)c1ccc(Cl)cc1Cl 3185510 AWBQGROITRNJHA-SECBINFHSA-N 272.175 3.935 30 40 CHEB Cc1cc(C)nc(N/N=C/c2ccc(C(C)(C)C)cc2)n1 5560675 AVIRYDWPZHKLCL-WOJGMQOQSA-N 282.391 3.837 30 40 CHEB CCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O 5824674 XUPIZZLVOIGTDI-YBEGLDIGSA-N 294.306 3.618 30 40 CHEB biogenic Cc1cc(C)c(OC(=O)c2cccc(C#N)c2)c(C)c1 7797228 ZBBYFCVCLDVOSP-UHFFFAOYSA-N 265.312 3.703 30 40 CHEB O=C(O)c1ccc(/N=C/c2ccc3ccccc3c2O)cc1 32101638 QPXXXUZIWYCYNN-YBFXNURJSA-N 291.306 3.994 30 40 CHEB CC(C)(C)c1ccc(/C=C2\C(=O)C3CCN2CC3)cc1 32459149 FKNRNAOCQXKYEJ-FOWTUZBSSA-N 269.388 3.620 30 40 CHEB C=CCOC(=O)c1cc(-c2ccccn2)nc2ccccc12 216940093 ZHDHKEFOXDQZCU-UHFFFAOYSA-N 290.322 3.640 30 40 CHEB CCCN(CCC#N)c1cc(Br)ccc1F 95915614 QYQAXBYBHGCJGI-UHFFFAOYSA-N 285.160 3.718 30 40 CHEB C=CCSc1nnc(C)c(/C=C/Nc2ccc(C)cc2)n1 100142804 MJBRLEUIGJWPOT-MDZDMXLPSA-N 298.415 3.849 30 40 CHEB Cc1ccc(/C=N/OC(=O)c2ccc(Cl)cc2)cc1 138251 SSNQHHJRSKNCRM-LICLKQGHSA-N 273.719 3.839 30 40 CHEB CCSC(SCC)=C1C(=O)CC(C)(C)CC1=O 2155503 DQAGDBUUHSZFOU-UHFFFAOYSA-N 272.435 3.662 30 40 CHEB O=C1C=CC(=O)c2c1ccc1ccc3ccccc3c21 2558834 OJPQILIJRKPTNG-UHFFFAOYSA-N 258.276 3.928 30 40 CHEB O=C(O)c1ccc(/N=C/c2ccc(Cl)cc2)cc1 101482198 XTGYZPWVGUMIHQ-CXUHLZMHSA-N 259.692 3.789 30 40 CHEB C=CC#CC(C)(C)c1ccc(OCC=C)c(OC)c1 3093373 DYOJSVXEPQQESN-UHFFFAOYSA-N 256.345 3.727 30 40 CHEB biogenic C=CCNCCCCOc1cccc(Cl)c1Cl 4568384 IYYJQSXRTXXGMJ-UHFFFAOYSA-N 274.191 3.928 30 40 CHEB Cc1nc(CSc2nc(C)c(C)c(C)c2C#N)cs1 7059583 ONNCMQFMDVCVSL-UHFFFAOYSA-N 289.429 3.936 30 40 CHEB COc1ccc(CSc2nc(C)ccc2C#N)cc1 19074823 UQDQQTIXCGOTHV-UHFFFAOYSA-N 270.357 3.563 30 40 CHEB CCc1ccc([C@H]2CCCCN2CC2(C#N)CC2)o1 95452712 WXAOWGFVKOGBFP-CQSZACIVSA-N 258.365 3.673 30 40 CHEB N#Cc1nc(N[C@H]2CCOC3(CCCC3)C2)ccc1Cl 95425684 YBQSCQZRGDHKPP-NSHDSACASA-N 291.782 3.510 30 40 CHEB CC(C)Oc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1 408910390 JZFVLZZVAOVIBV-BOPFTXTBSA-N 299.330 3.828 30 40 CHEB CC(=O)Nc1ccc(C)cc1NCc1cc(C#N)ccc1F 96453531 JDDNXSQZVFFUBS-UHFFFAOYSA-N 297.333 3.576 30 40 CHEB COc1cc(/C=N/c2ccc(Cl)cc2)ccc1O 18190215 LHBMURJBXCFTMH-CXUHLZMHSA-N 261.708 3.805 30 40 CHEB Cc1ccc(C#N)c(SC(=O)c2ccc(Cl)cc2)n1 6715043 IFMWDNLTZGXHKH-UHFFFAOYSA-N 288.759 3.848 30 40 CHEB C/N=C(/S)Nc1cc(C(F)(F)F)ccc1Cl 8692047 GPOSVEDKCNWDCT-UHFFFAOYSA-N 268.691 3.686 30 40 CHEB CC[C@H]1CCCC/C1=N\Nc1ccc(C(=O)O)cc1 96001632 PFTLXNYDAPOZSP-QRAHRUOTSA-N 260.337 3.753 30 40 CHEB C(=Nc1ccccc1)c1ccccc1B1Oc2ccccc2O1 263598630 IBJVWAWGFHODGK-UHFFFAOYSA-N 299.138 3.604 30 40 CHEB CC(C)(C)[C@]1([C@H]2O[C@@H]2c2ccc(Cl)cc2)CO1 2274383 NTXHEYMUPOIYSN-MBNYWOFBSA-N 252.741 3.595 30 40 CHEB CCCCC#CCSc1ccccc1OC(C)=O 1903162 GXMBHQRROXQUJS-UHFFFAOYSA-N 262.374 3.898 30 40 CHEB in-vivo Cc1c(C#N)c(N)n(-c2cccc(C(F)(F)F)c2)c1C 12372549 USEWVMHXDORJGK-UHFFFAOYSA-N 279.265 3.567 30 40 CHEB CC(C)C[C@@H]1CCCCN1C(=O)Nc1cccc(C#N)c1 89821102 QQJQCEOFLOIBOO-INIZCTEOSA-N 285.391 3.991 30 40 CHEB Cc1ccc(C(=O)/C=C/Nc2cccc([C@H](C)O)c2)cc1 4663408 NDTSRGVHXINSAE-VNDWYCCKSA-N 281.355 3.857 30 40 CHEB CNc1nc(-c2cn(CCC#N)c3ccccc23)cs1 7777468 YZONWPGNOBWUDK-UHFFFAOYSA-N 282.372 3.720 30 40 CHEB CN(C)/N=C/c1cccc(OCc2ccccc2Cl)c1 41224009 HFQMJGXOSMFSHK-WOJGMQOQSA-N 288.778 3.815 30 40 CHEB Cc1cccc(/N=C/c2ccc([N+](=O)[O-])cc2)c1C 3098134 YKEIOTNCUPRNLY-MHWRWJLKSA-N 254.289 3.962 30 40 CHEB CC(C)c1ccc(/C=C/C(=O)[C@H](C)CN(C)C)cc1 1607917 HHSNYYOFPQILIZ-BMGYJQCNSA-N 259.393 3.590 30 40 CHEB CSc1ccc(CN(C)C(=O)c2cccc(C#N)c2)cc1 6309786 IBIWANJEXLBMKU-UHFFFAOYSA-N 296.395 3.552 30 40 CHEB O=C(/C=C(/O)C(F)(F)F)c1ccc(Cl)cc1 100244399 LJCDFICWKKEBQR-WEVVVXLNSA-N 250.603 3.527 30 40 CHEB N#CCc1ccc(OCc2ccc(Cl)cc2)cc1 92405 MZNIAPBSYKIHAU-UHFFFAOYSA-N 257.720 3.985 30 40 CHEB CCO[P@@](=O)(C#CC(C)(C)C)C1(O)CCCCC1 2318848 OOTJJPAUSUKOJK-SFHVURJKSA-N 272.325 3.961 30 40 CHEB CC(C)(C)C(=O)C(Cc1ccc(C#N)cc1)C(=O)C(C)(C)C 6313362 GNJBLXJXEVSLLO-UHFFFAOYSA-N 299.414 3.947 30 40 CHEB CCOc1ccc(N/C(C)=C/C(=O)c2cccnc2)cc1 32100602 LUBMGPWQYZKAQX-ACCUITESSA-N 282.343 3.679 30 40 CHEB N#CCCN(Cc1ccco1)C(=O)CCCc1ccccc1 69349638 QCXCRLMNENEVEH-UHFFFAOYSA-N 296.370 3.545 30 40 CHEB Cc1nc(NC(=O)C[C@H]2CCCC(C)(C)C2)sc1C#N 96011080 VQQYQIDSWQTHNJ-LLVKDONJSA-N 291.420 3.868 30 40 CHEB CN(/N=N\c1ccc(C#N)cc1)c1ccc(C#N)cc1 100438722 NFYHIJCNICKVFV-HNENSFHCSA-N 261.288 3.565 30 40 CHEB Oc1ccccc1/N=C\c1nc(-c2ccccc2)oc1O 100702118 IRPCEGJWSOWIST-YVLHZVERSA-N 280.283 3.503 30 40 CHEB COc1cccc(/C=N/c2cccnc2)c1OC(C)C 409009342 DKNPGXDKVQJAAG-VCHYOVAHSA-N 270.332 3.628 30 40 CHEB CCCC[C@@H](CC)[C@H]1CC(=O)C=C(C)[C@@H]1C(=O)OCC 3881996 VOMWEKBBFUHRJE-BMFZPTHFSA-N 280.408 3.917 30 40 CHEB N#Cc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1 6889013 GBGZBAHKDUYTBN-UHFFFAOYSA-N 292.672 3.742 30 40 CHEB C=CCOc1ccc(CN[C@H](C)c2nccs2)cc1 70942611 SYYQTEGMTVPKLS-GFCCVEGCSA-N 274.389 3.559 30 40 CHEB N#CCC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 39002906 IPBQQLBHSXUEQX-UHFFFAOYSA-N 286.718 3.984 30 40 CHEB CC(C)(C#N)c1ccc(NC(=O)N2CCC=C(F)C2)cc1 96013186 XSHSPURPILOCBL-UHFFFAOYSA-N 287.338 3.579 30 40 CHEB CCc1ccc(C(=O)/C=C/S/C(=N/C#N)SC)cc1 2146268 JDJNBYJPAUAYGT-AXZFEOQBSA-N 290.413 3.879 30 40 CHEB CCCCC#CCN1CCCC[C@@H]1c1cccnc1 12341943 IHUGHGYLIPFFKV-QGZVFWFLSA-N 256.393 3.802 30 40 CHEB Cc1cc(/C=N\c2ccccc2)c(O)c2ncccc12 17419050 HKOWHZYGTVWGNO-ODLFYWEKSA-N 262.312 3.999 30 40 CHEB N#Cc1ccsc1NC(=O)c1cccc(Cl)c1 2642282 PHHGPRXBBOEEMT-UHFFFAOYSA-N 262.721 3.525 30 40 CHEB CCOc1cc(/C=N\O)ccc1OCc1cccc(F)c1 100250353 OABILWIWJAJUCM-ZDLGFXPLSA-N 289.306 3.612 30 40 CHEB CC(=O)c1cc(C#N)c(SCCc2ccccc2)nc1C 12808537 XLXSJPCSECBYPN-UHFFFAOYSA-N 296.395 3.799 30 40 CHEB CC(=O)c1sc(NC(=O)c2ccccc2C)c(C#N)c1C 409071039 OBWFURYGXYFNRW-UHFFFAOYSA-N 298.367 3.692 30 40 CHEB CCOc1ccccc1N/C=C1/CCC[C@@H](C)C1=O 409182578 MZFYNTSYSJRFLF-NPRUJURCSA-N 259.349 3.770 30 40 CHEB N#Cc1c(Cl)ncnc1Nc1ccc(F)c(Cl)c1 143895078 UIMJELCQWQQDOA-UHFFFAOYSA-N 283.093 3.538 30 40 CHEB C=CCCC(=O)N1CCS[C@H](c2ccccc2)CC1 208039713 GZBXWUITUAPOGT-HNNXBMFYSA-N 275.417 3.659 30 40 CHEB CCN(CC)c1ccc(-c2c(C)c(C)nc(N)c2C#N)cc1 19874910 GRCJGNYCKUENNK-UHFFFAOYSA-N 294.402 3.666 30 40 CHEB COc1ccc(C)cc1C(=O)/C=C/c1ccccc1 5698061 NEUQSOGPVIHBII-MDZDMXLPSA-N 252.313 3.900 30 40 CHEB C=CCOc1ccc(C(=O)NC(C(C)C)C(C)C)cc1 8040773 OYPOFFKKQKDHDZ-UHFFFAOYSA-N 275.392 3.662 30 40 CHEB CCCCCCCCNC(=O)[C@H]1C[C@H]2CC[C@H]1C2 102586265 VRXPEUSEHLITSD-KKUMJFAQSA-N 251.414 3.899 30 40 CHEB O=[N+]([O-])C(/C=N/c1ccccc1)=C/Nc1ccccc1 104302614 JRILXDXGEUHSAS-SSZXNVRRSA-N 267.288 3.619 30 40 CHEB C(=N/N1CCOCC1)\c1c2ccccc2cc2ccccc12 3152681 SHLBSYBOFHHNJU-XSFVSMFZSA-N 290.366 3.659 30 40 CHEB C[C@@H](N/C(=N/C1CC1)c1ccco1)c1ccccc1 71843632 RQBGSHAFPPTPDS-GFCCVEGCSA-N 254.333 3.539 30 40 CHEB CCCn1c(C#N)cc(N)c1Cc1ccc(Cl)cc1 225851569 DYEDEQVVELYDTP-UHFFFAOYSA-N 273.767 3.596 30 40 CHEB C=CCCc1ccccc1NC(=O)c1cscn1 225713113 ZYWDCAPXHUGYDG-UHFFFAOYSA-N 258.346 3.514 30 40 CHEB CCCCCCCCCCCCN(CCCN)CCCN 95803226 NYNKJVPRTLBJNQ-UHFFFAOYSA-N 299.547 3.907 30 40 CHEB CCCN(Cc1ccc(C#N)cc1)Cc1c(C)noc1C 47740197 UQTXESSKNBQANA-UHFFFAOYSA-N 283.375 3.575 30 40 CHEB CC1=C/C(=N\OC(=O)c2ccc(C)cc2)C(C(C)C)=CC1=O 457560 UVTHNRQRTXHVQH-KNTRCKAVSA-N 297.354 3.619 30 40 CHEB Clc1ccccc1/N=C\c1ccc2c(c1)OCO2 18157370 JAANGTGIEOZZHP-PXNMLYILSA-N 259.692 3.819 30 40 CHEB N#Cc1ccccc1COC(=O)c1c(F)cccc1Cl 3433535 GDOHMRXKDJIAGU-UHFFFAOYSA-N 289.693 3.708 30 40 CHEB CCCC(=O)[C@@H](C#N)c1nc(-c2ccc(C#N)cc2)cs1 66545452 TUGYGJHYZSDKBA-CYBMUJFWSA-N 295.367 3.658 30 40 CHEB C=C(C)CNc1ccc(C(=O)Nc2ccc(OC)cc2)cc1 70816434 XQKSKRQNLNLCSK-UHFFFAOYSA-N 296.370 3.936 30 40 CHEB C[C@@H](c1cccs1)[S@@](=O)Cc1ccc(C#N)cc1 84667332 RYPBXVUDQUNFMI-BBATYDOGSA-N 275.398 3.630 30 40 CHEB O=C(/C=C\c1cccs1)c1ccc([N+](=O)[O-])cc1 31852518 QZLINQZBUKTXIZ-FPLPWBNLSA-N 259.286 3.552 30 40 CHEB C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4C3=CC[C@@]21C 77286385 DUZHXWCAIBMQPI-FYQPLNBISA-N 294.394 3.522 30 40 CHEB in-vitro CCCCCn1c(C#N)cc(N)c1Oc1ccccc1OC 225883257 WWQAWSPURBJDRJ-UHFFFAOYSA-N 299.374 3.933 30 40 CHEB N#CC1(c2ccc(I)cc2)CCCC1 5165249 ZAFLDUIRMHCZMB-UHFFFAOYSA-N 297.139 3.627 30 40 CHEB CCN(CC)CC(C)(C)C(=O)/C=C/c1ccc(OC)cc1 1607750 BVIBTIXSFLIYKA-JLHYYAGUSA-N 289.419 3.646 30 40 CHEB C[C@@H](c1cccs1)N(C)Cc1ccc(C#N)cc1 40013669 NNABXFYZUOBWOC-LBPRGKRZSA-N 256.374 3.813 30 40 CHEB CC(=O)[C@]12CCC(c3ccccc3)(c3ccccc3)C[C@@H]1O2 100370682 KANHWMKWCUYZAK-AZUAARDMSA-N 292.378 3.883 30 40 CHEB C=CCSc1nc(N)c2c3c(sc2n1)CC[C@H](C)C3 2592157 XFNXFIJPOQACMU-QMMMGPOBSA-N 291.445 3.676 30 40 CHEB CCOC(=O)[C@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)CC 103210116 FWRBSMDCBOIVDL-IFSFNDMDSA-N 278.392 3.527 30 40 CHEB CC(C)Cc1nc(C#N)c(N[C@@H](C)c2ccccc2)o1 1463470 NYFKUSXHUSFIET-LBPRGKRZSA-N 269.348 3.918 30 40 CHEB N#Cc1ccccc1OCC(=O)C12CC3CC(CC(C3)C1)C2 5216040 MOMHDJDTCNGRRW-UHFFFAOYSA-N 295.382 3.723 30 40 CHEB N#CCC(=O)N1c2ccccc2Sc2ccccc21 98063942 XJEYWFBPBWRTDL-UHFFFAOYSA-N 266.325 3.730 30 40 CHEB Cc1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)cc1 44842340 HBQTZPBRUPUWLD-CMDGGOBGSA-N 281.311 3.532 30 40 CHEB CC(C)Oc1ccc(NC(=O)C2(C)CCCC2)c(C#N)c1 225788193 DTLYBNLSENELBJ-UHFFFAOYSA-N 286.375 3.864 30 40 CHEB c1ccc(/N=C(\Nc2ccccc2)N2CCCC2)cc1 17255422 XMXWLLDKUUAUOS-UHFFFAOYSA-N 265.360 3.882 30 40 CHEB COc1cc(F)c(C(=O)/C=C/c2ccccc2)cc1F 575361919 RYUYCMAOEATXNT-BQYQJAHWSA-N 274.266 3.870 30 40 CHEB C#CCOc1cccc(CNc2ccc(OCC)cc2)c1 409111771 CPFPKUZPZHPBSQ-UHFFFAOYSA-N 281.355 3.709 30 40 CHEB CN1/C(=C/C(=O)c2ccccc2)Sc2ccccc21 5248286 ZOSCLVRDFHFOHY-WJDWOHSUSA-N 267.353 3.953 30 40 CHEB C[C@@H](Nc1ncnc2ccc(F)cc12)c1ccc(C#N)cc1 77304227 NNNROLNYDMMVCQ-LLVKDONJSA-N 292.317 3.814 30 40 CHEB N#CCc1nc(-c2ccc3c(c2)CCCC3)cs1 71575911 MJUOCSWMYVPAMY-UHFFFAOYSA-N 254.358 3.755 30 40 CHEB C#Cc1cc(C(F)(F)F)nc2ccc(OCC)cc12 685937393 SNEGSGOCLZQCTN-UHFFFAOYSA-N 265.234 3.634 30 40 CHEB Cc1cc(C)c(C#N)c(Nc2cccc(C)c2C)n1 411812 GAZIRJJBLIBFSV-UHFFFAOYSA-N 251.333 3.931 30 40 CHEB C=CCN1C(=O)/C(=C/C=C\c2ccccc2)SC1=S 5824057 TVOFOCMAJKBKNF-APPVOSCISA-N 287.409 3.630 30 40 CHEB Cc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)c(C)c1 19797661 SZXDYYWOLGTACQ-UHFFFAOYSA-N 277.371 3.698 30 40 CHEB Clc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1 5387669 HIFCHOWBKVSDFM-CXUHLZMHSA-N 270.723 3.662 30 40 CHEB Fc1cc(Br)ccc1/N=C/c1ccccn1 3228544 QOAJWEODYMWVCH-LZYBPNLTSA-N 279.112 3.734 30 40 CHEB CCCCCCCC(=O)OCCC[C@@H]1CCCO1 100295334 KVUNWOCBMHOMRS-AWEZNQCLSA-N 256.386 3.849 30 40 CHEB COc1cc(/N=C/c2ccc(F)cc2)cc(OC)c1OC 4705082 JWTGVOCEIQAKBA-VCHYOVAHSA-N 289.306 3.602 30 40 CHEB CN(C)c1nc(-c2cn(CCC#N)c3ccccc23)cs1 7785038 WAEGDYMFQVNMIF-UHFFFAOYSA-N 296.399 3.744 30 40 CHEB O/C(=N\c1ncn[nH]1)C1(c2ccc(Cl)cc2)CCCC1 39976604 VOCDRWLTHIHMDB-UHFFFAOYSA-N 290.754 3.558 30 40 CHEB Cc1nnc(CS[C@H](C)c2ccc(C#N)cc2)n1C1CC1 180787681 FPDQLZLMVUGLTM-LLVKDONJSA-N 298.415 3.788 30 40 CHEB CCc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1 255935973 WPHMPLIRTVUIBH-GZTJUZNOSA-N 284.315 3.708 30 40 CHEB N#Cc1cncc(Oc2ccc(C=O)c3ccccc23)c1 685937568 KMSJMIAMRJJVCD-UHFFFAOYSA-N 274.279 3.711 30 40 CHEB ON=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 5500632 HGBCOCBMDGPHRZ-UHFFFAOYSA-N 279.765 3.557 30 40 CHEB C/[N+]([O-])=C/c1c(OCc2ccccc2)ccc2ccccc12 1388443 QLDFNOKHFYVIHI-MOSHPQCFSA-N 291.350 3.978 30 40 CHEB C=CCOc1ccc(CNC(=S)Nc2ccccc2)cc1 4123237 LNSLFVRSDONHLW-UHFFFAOYSA-N 298.411 3.738 30 40 CHEB N#Cc1ccccc1OC(=O)c1ccc2c(c1)CCCC2 7783935 XFKCOMRJYBGCPY-UHFFFAOYSA-N 277.323 3.656 30 40 CHEB O/N=C1/CCC=CCC[C@@H]1n1cnc2ccccc21 100964733 SDRNYHVLADJMFA-HYBZXVOMSA-N 255.321 3.538 30 40 CHEB C[C@H]1c2ccsc2CCN1C(=O)Nc1ccc(C#N)cc1 12906137 USUOVOAYEKIYHZ-NSHDSACASA-N 297.383 3.771 30 40 CHEB COc1cc(C#N)ccc1OCc1cc(C)ccc1C 8491648 HBHWVCMFDXZVHG-UHFFFAOYSA-N 267.328 3.763 30 40 CHEB C=CCCCN(C)C(=O)Cc1nc(-c2ccccc2)oc1C 76484446 ULEKBBGSLKBLEY-UHFFFAOYSA-N 298.386 3.617 30 40 CHEB O=[N+]([O-])c1ccc(O)c(/C=N\c2ccccc2Cl)c1 83328037 YZCQQNICPSCESH-NVNXTCNLSA-N 276.679 3.704 30 40 CHEB CCCC[C@H](CC)[C@@H](O)C#Cc1cc(OC)cc(OC)c1 95631979 YTSZDNBXHAMZOJ-YJBOKZPZSA-N 290.403 3.633 30 40 CHEB N#CC1(C(=O)Nc2ccc3[nH]ccc3c2)CCCCC1 79043209 QGGFDQBWHZUPNI-UHFFFAOYSA-N 267.332 3.580 30 40 CHEB CC(C)(C)/C(O)=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F 6022799 GCTMXWUUEYFTEL-SNAWJCMRSA-N 296.182 3.876 30 40 CHEB C[C@H](C=C1C(=O)c2ccccc2C1=O)c1ccccc1 19074780 SBARFUDOMNHQIK-GFCCVEGCSA-N 262.308 3.796 30 40 CHEB C=CCOc1ccc(CNCc2ccc(F)cc2)cc1 6856079 KXMSCQBGQDOAJT-UHFFFAOYSA-N 271.335 3.680 30 40 CHEB Cc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1 50818 FQGNJKNXCQRHBD-UHFFFAOYSA-N 270.357 3.797 30 40 CHEB CCCCCCCNC(=O)/C=C/c1ccccc1OC 2552039 DOZJLPNZMHAMEC-OUKQBFOZSA-N 275.392 3.795 30 40 CHEB C=CCC[C@H](C)N1CCO[C@H](c2ccc(F)cc2)C1 91508300 CVRTUNUJTGQQRP-BBRMVZONSA-N 263.356 3.554 30 40 CHEB O=C(/C=C\[C@@H]1NC=Cc2ccccc21)c1ccccc1 104119758 ZLAKNSZDPIKOFF-MQNTZWLQSA-N 261.324 3.741 30 40 CHEB CC(C)(C#N)c1ccc(NC(=O)c2ccc[nH]c2=S)cc1 25439718 UPQIIKUGOFFIKX-UHFFFAOYSA-N 297.383 3.798 30 40 CHEB CCc1ccc(Nc2nnc(S[C@H](C)C#N)s2)cc1 3386688 MOEGFTSRFHYHME-SECBINFHSA-N 290.417 3.848 30 40 CHEB N#Cc1ccc(C(=O)Nc2nc3c(s2)CCCCC3)cc1 12755397 WZCQWABNAWHEOY-UHFFFAOYSA-N 297.383 3.536 30 40 CHEB CC(C)c1ccc(/N=C2\C(=O)Nc3ccccc32)cc1 6707900 SJPVYBSKIVTTDD-UHFFFAOYSA-N 264.328 3.883 30 40 CHEB Cc1ccccc1C(=O)n1ccc2cc(C#N)ccc21 216961445 HDKFAXGMKSAMTR-UHFFFAOYSA-N 260.296 3.510 30 40 CHEB Cc1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1 197507507 YQGXBLSYTAFATM-XMHGGMMESA-N 280.371 3.582 30 40 CHEB N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1N1CCCCC1 96346429 HKPXMLRTCAABJT-HUUCEWRRSA-N 293.370 3.808 30 40 CHEB O=C1c2ccccc2CCC[C@@]12O[C@H]2c1ccc(F)cc1 163844 MSIXCCVEAWGCFR-ZWKOTPCHSA-N 282.314 3.855 30 40 CHEB Cc1ccc(N[C@@H](C)C(=O)Nc2sccc2C#N)c(C)c1 28744480 XLYSGLRMZGZWAU-LBPRGKRZSA-N 299.399 3.676 30 40 CHEB C=C(C)Cn1cc(-c2ccc(Cl)cc2)cc(C#N)c1=O 1388521 JQPBINXYIDPIQD-UHFFFAOYSA-N 284.746 3.616 30 40 CHEB O=C(C[n+]1ccc(-c2ccccc2)cc1)c1ccccc1 1559952 OSWVYOAIFIAGKR-UHFFFAOYSA-N 274.343 3.524 30 40 CHEB CCCCOc1c(Cl)cc(C#N)cc1OCC 2764624 STWZMSUVYFITMJ-UHFFFAOYSA-N 253.729 3.789 30 40 CHEB C[C@@H](Sc1cccc(C#N)c1)c1nc(C2CC2)no1 89913639 XHVGLVIMGFNREH-SECBINFHSA-N 271.345 3.672 30 40 CHEB CC(C)CC(=O)Nc1ccccc1SCCC#N 78568817 ARJRDZJGRLKLPY-UHFFFAOYSA-N 262.378 3.677 30 40 CHEB C=CCCC(=O)N1CCS[C@H](c2ccccc2F)CC1 219079813 SDAZHCMTBLIMNH-HNNXBMFYSA-N 293.407 3.799 30 40 CHEB Cc1cccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)c1 44842335 WXLJYPPBMZLMNH-BQYQJAHWSA-N 281.311 3.532 30 40 CHEB CCOc1ccc(-c2ccc(C#N)c(=S)[nH]2)cc1 49846097 ZMYLXHLWYCUZCX-UHFFFAOYSA-N 256.330 3.682 30 40 CHEB C[C@]12CC[C@@H]3[C@H](C=CC4=CC(=O)CC[C@]43C)[C@H]1CCC2=O 257346323 YEWSFUFGMDJFFG-RTYCURFASA-N 284.399 3.863 30 40 CHEB N#Cc1ccc([C@@H]2SCc3nc4ccccc4n32)cc1 5545938 QTXIUOCGAKXPES-INIZCTEOSA-N 277.352 3.702 30 40 CHEB N#CCc1cc(F)c(C(F)(F)F)cc1Br 575689874 JOXPGXFHQGKAAQ-UHFFFAOYSA-N 282.034 3.673 30 40 CHEB Cc1cnc(N2CCC(C#N)(c3ccccc3)CC2)s1 2087044661 HUFJWOFCBKUIIT-UHFFFAOYSA-N 283.400 3.513 30 40 CHEB CC[C@@H]1CCc2c(sc(NC(=O)C(C)C)c2C#N)C1 483217 ZRNVCEFYZNOZQJ-SNVBAGLBSA-N 276.405 3.729 30 40 CHEB CCCC[C@@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)O 103210259 RRUIXALRRZOOAM-IFSFNDMDSA-N 278.392 3.829 30 40 CHEB c1ccc2c(c1)CCC/C2=N\Nc1nc2ccccc2[nH]1 12620419 GATNWZZDQIZSHS-XSFVSMFZSA-N 276.343 3.715 30 40 CHEB O=C(/C=C/c1ccccc1O)c1ccccc1Cl 4288278 GJHOECHVMHCVTK-MDZDMXLPSA-N 258.704 3.942 30 40 CHEB CCC[C@@H]1CC(=O)C=C(Nc2ccccc2C#N)C1 5194071 YUFWPDCQWPDFDJ-LBPRGKRZSA-N 254.333 3.633 30 40 CHEB C=CCn1c(SCCCC#N)nc2ccccc21 39978313 WJJJETIMTWVKNP-UHFFFAOYSA-N 257.362 3.618 30 40 CHEB Clc1cnc(N/N=C/c2ccccc2)c(Cl)c1 4499632 KKIKJVNDJLIQFW-FRKPEAEDSA-N 266.131 3.834 30 40 CHEB C=C(Br)Cc1ccc(Br)s1 43209544 ISSVQSURELTRGO-UHFFFAOYSA-N 282.000 3.962 30 40 CHEB FC(F)C(F)(F)C(F)(F)C(F)(F)Br 95707943 VPZIQULETJOWKK-UHFFFAOYSA-N 280.940 3.510 30 40 CHEB CC(C)([C@H](/N=C/c1ccccc1)c1ccccc1)[N+](=O)[O-] 18164129 VUWLSWFMDQPKIE-APVMCDBPSA-N 282.343 3.902 30 40 CHEB N#Cc1c(NC(=O)/C=C/c2ccccc2)sc2c1CCC2 501651 SATZEKGXGUFJRS-MDZDMXLPSA-N 294.379 3.760 30 40 CHEB O=[N+]([O-])c1ccc(Cl)c(/C=N/Nc2ccccc2)c1 21988213 ZQRXRFLZOWMUJZ-OQLLNIDSSA-N 275.695 3.694 30 40 CHEB CC[C@H](C)O/N=C1\C(=O)N(c2ccccc2)c2ccccc21 1403322 XWWMPDGGYDPMQO-HDRCJFCASA-N 294.354 3.884 30 40 CHEB CC(=O)Nc1cc(-c2ccc(C#N)s2)ccc1C 48953326 YJNFGMOVXQPXOI-UHFFFAOYSA-N 256.330 3.554 30 40 CHEB N#Cc1ccc(COC(=O)c2cc3c(s2)CCCC3)cc1 5307663 HZMWBJGDKYIGLZ-UHFFFAOYSA-N 297.379 3.856 30 40 CHEB O=C1N/C(=N\c2ccccc2)S/C1=C\C=C\c1ccco1 17248005 CYBHHBKAWPDSQN-NDUUIVGLSA-N 296.351 3.727 30 40 CHEB Fc1ccc(/C=N/N=C/c2ccc(F)cc2F)c(F)c1 9453082 ZNBIHNTWUSVJGG-OKXCLTPOSA-N 280.224 3.696 30 40 CHEB CCc1cc2nc(C(F)(F)F)c(C#N)c(Cl)c2[nH]1 75629443 QAEFDOZUMBXAQW-UHFFFAOYSA-N 273.645 3.669 30 40 CHEB CCCCCCOc1ccc(/C=N\O)cc1OCC 11860153 GMWIQQSCBQGZRJ-VBKFSLOCSA-N 265.353 3.853 30 40 CHEB Fc1c(F)c(F)c(N/N=C/c2cccs2)c(F)c1F 5582308 VSSOZYRPCHVGFW-HAVNEIBRSA-N 292.232 3.890 30 40 CHEB O=C1C=C(NCCc2cccs2)C[C@@H](c2ccco2)C1 9356331 HZYAUSDKEHEUBU-GFCCVEGCSA-N 287.384 3.504 30 40 CHEB C=CCOc1ccc(C(=O)NCC2CCCCC2)cc1 105818373 GZBBGEGQHLSERU-UHFFFAOYSA-N 273.376 3.562 30 40 CHEB C#Cc1cccc(NC(=O)c2cc(Cl)ccc2F)c1 12922806 BYIRWIYQPQHWQG-UHFFFAOYSA-N 273.694 3.713 30 40 CHEB CCc1ccccc1/N=C/c1cccc(OC)c1O 5288606 WMEOFJFPPWEADX-GZTJUZNOSA-N 255.317 3.714 30 40 CHEB O/N=C1/c2ccccc2-c2cc(Br)ccc21 22241200 WSUJCWGNQQZDPY-SQFISAMPSA-N 274.117 3.656 30 40 CHEB N#CCCCCOc1cc(Br)ccc1F 95738537 PAOSZGHHAMZUHH-UHFFFAOYSA-N 272.117 3.661 30 40 CHEB COc1ccc(/C=N/[C@@H]2C[C@@H](C)CC[C@@H]2C)c(OC)c1 17003631 JUWCYMHHKXRRGP-PQVZIXGASA-N 275.392 3.947 30 40 CHEB C/C(=N/O)c1ccc2c(Br)ccc3c2c1CC3 104128305 XLJWLASWONJHLK-PXNMLYILSA-N 290.160 3.899 30 40 CHEB COc1ccccc1N/C(C)=C1\C(=O)C[C@@H]2[C@@H]1C2(C)C 106624919 UZOQDLREUIMSED-ALGQFXKZSA-N 271.360 3.626 30 40 CHEB CC1(C)CN(Cc2ccccc2)C2=C(CCCC2)C1=O 27986665 WTMPOQIQRXAIJF-UHFFFAOYSA-N 269.388 3.926 30 40 CHEB COc1ccc(C2=C3CCCCC3=NC(=S)[C@H]2C#N)cc1 28465522 UZCGWAOEVJXPRJ-AWEZNQCLSA-N 296.395 3.945 30 40 CHEB COc1ccccc1-c1ccc(C=C(C(C)=O)C(C)=O)o1 187038 ABDKVNUALOFUCX-UHFFFAOYSA-N 284.311 3.517 30 40 CHEB biogenic O=C(/C=C/c1ccccc1O)c1cc(Cl)ccc1O 39023373 OZKSXJSJFXQLSC-FNORWQNLSA-N 274.703 3.647 30 40 CHEB CC(=O)Nc1ccc(O)c(C(=O)/C=C/c2cccc(C)c2)c1 32502245 FVHVAIUZTFUJKC-SOFGYWHQSA-N 295.338 3.555 30 40 CHEB CCN1C(=O)/C(=N/c2ccc(Cl)cc2)c2ccccc21 409192547 DUMCJZUDUOTLQN-OBGWFSINSA-N 284.746 3.827 30 40 CHEB CCn1c(C)cc(/C=N/c2cccc(C(=O)O)c2)c1C 409071345 JKCAYMIXQHTLFN-LICLKQGHSA-N 270.332 3.574 30 40 CHEB N#C[C@H](C(=O)c1ccccn1)c1c(Cl)cccc1Cl 575442722 NFQDHUSSCZVGOS-VIFPVBQESA-N 291.137 3.878 30 40 CHEB CCOC(=O)/C(=C\c1ccc(-c2ccccc2)cc1)C(C)=O 5723025 IRVBKDPZPMVYTR-AQTBWJFISA-N 294.350 3.889 30 40 CHEB CCOc1ccc(/C=C2\C(=O)ON=C2C2CCCCC2)cc1 12411673 VJGAZISEMYBLMN-VBKFSLOCSA-N 299.370 3.962 30 40 CHEB COc1c(N/C(C)=C/C(C)=O)ccc2c(C)c(C)[nH]c12 269491 MLBVFSVWIVIZEM-CMDGGOBGSA-N 272.348 3.698 30 40 CHEB COc1cc(/C=N\c2ccc(Cl)cc2)ccc1O 104145275 LHBMURJBXCFTMH-SXGWCWSVSA-N 261.708 3.805 30 40 CHEB C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC 66331610 OBCVBWAIDBESKO-ZDUSSCGKSA-N 299.411 3.579 30 40 CHEB Cc1ncsc1/C=C/C(=O)c1c(C)nn(C(C)C)c1C 78694000 QLEFVSNTMIMKPC-VOTSOKGWSA-N 289.404 3.742 30 40 CHEB C=C(C)[C@@H]1C=C2CC3(CC[C@]2(C)[C@@H](C#N)C1)OCCO3 4114348 VHVPWZSMFUDSIL-BMFZPTHFSA-N 273.376 3.582 30 40 CHEB Cc1cc(OCc2ccc(Cl)cc2)c(C#N)c(C)n1 84076935 YBPMWNDRGYTUSL-UHFFFAOYSA-N 272.735 3.803 30 40 CHEB Cc1cc(Br)ccc1-c1ccc(C#N)o1 49850053 YGADGONCKNOLRR-UHFFFAOYSA-N 262.106 3.889 30 40 CHEB FC(F)(F)c1ccccc1/C=N\Nc1nccs1 5010211 IZSKDSUVZCCFAC-APSNUPSMSA-N 271.267 3.608 30 40 CHEB CCOc1ccc(/N=C2\C=C(O)C(=O)c3ccccc32)cc1 12411693 VNVXAQAAVRKXSI-KNTRCKAVSA-N 293.322 3.844 30 40 CHEB N#Cc1ccsc1NC(=O)CCSc1ccccc1 2692915 AZBVGWZSGWRTDC-UHFFFAOYSA-N 288.397 3.741 30 40 CHEB N#Cc1ccc(-c2csc(NC(=O)c3ccco3)n2)cc1 3327456 JCIPYTRODXOJFU-UHFFFAOYSA-N 295.323 3.527 30 40 CHEB COc1ccccc1C1=C(Cl)C(=O)c2ccccc2C1=O 507375 NKNYYNOAMLZXIB-UHFFFAOYSA-N 298.725 3.724 30 40 CHEB Cc1ccc(N[C@H](C)C(=O)Nc2sccc2C#N)c(C)c1 28744476 XLYSGLRMZGZWAU-GFCCVEGCSA-N 299.399 3.676 30 40 CHEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1ccc(C)cn1)C2 100283760 YMAWKRGFCADLMJ-DYVFJYSZSA-N 270.376 3.711 30 40 CHEB CCCCCCCNC1=C(O)C(=O)CC(C)(C)C1 101461204 JEIMIEWSZWMUJT-UHFFFAOYSA-N 253.386 3.705 30 40 CHEB C=CC[C@@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC 100366645 CACJCUPMUVMXLG-GVTFZOASSA-N 290.403 3.693 30 40 CHEB NC(=S)c1ccc(/C=N\c2nc3ccccc3s2)cc1 104199376 DZZGEXJEWYYNLZ-MFOYZWKCSA-N 297.408 3.681 30 40 CHEB NC1=N/C(=N\c2cccc(C(F)(F)F)c2)c2ccccc21 4003453 ARUIOXRWYYNHNS-UHFFFAOYSA-N 289.260 3.503 30 40 CHEB Cc1ccc(Br)c2c(Cl)c(C#N)cnc12 16697140 WPOCMJXWTZCLEO-UHFFFAOYSA-N 281.540 3.831 30 40 CHEB Brc1ccc(/C=N/c2ccccc2)o1 216538642 QHLPHHZLABLZDA-MDWZMJQESA-N 250.095 3.793 30 40 CHEB N#CC1(c2cccc(Br)c2)CCCC1 36962344 QHQZRWPINSOWTL-UHFFFAOYSA-N 250.139 3.784 30 40 CHEB Cc1ccc(Oc2c(N)cc(C#N)n2C(C)C)cc1 225880373 BYVWJKIXTZZTME-UHFFFAOYSA-N 255.321 3.624 30 40 CHEB FC(F)(F)OCCC(F)(F)C(F)(F)Br 98210577 XNNPUMPCCBNMDO-UHFFFAOYSA-N 292.976 3.536 30 40 CHEB N#Cc1ccc(F)c(CN2CCCc3ccccc32)c1 14901457 BEHQYLWZFWDWMT-UHFFFAOYSA-N 266.319 3.650 30 40 CHEB C[C@H](SCc1ccccc1)C(=O)[C@@H](C#N)c1ccccn1 49457621 ZNLFUSAAFYIHOS-ZFWWWQNUSA-N 296.395 3.580 30 40 CHEB CCC(=O)c1ccc(OCc2cccc(C#N)c2)cc1 7420083 IDLRJSQDTNRPJE-UHFFFAOYSA-N 265.312 3.730 30 40 CHEB C/C(=N\C1CCCCC1)c1cc2ccccc2oc1=O 13407011 AJPGWUVSLCLJOY-LDADJPATSA-N 269.344 3.935 30 40 CHEB N#Cc1ccc(OCCCCOc2ccc(C#N)cc2)cc1 1574709 TXAPVFNOYUSLRE-UHFFFAOYSA-N 292.338 3.668 30 40 CHEB C=CCN(C(=O)NCCc1ccc(F)cc1)C1CCCC1 40158487 WNLHYLLEBPFMCR-UHFFFAOYSA-N 290.382 3.508 30 40 CHEB C=CCNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1 3908519 OVIFYKHPSNKVNL-UHFFFAOYSA-N 297.141 3.564 30 40 CHEB C[C@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C#N)C1 298261 WXXGIUQWWHWEHL-NSHDSACASA-N 296.395 3.997 30 40 CHEB COc1ccc(/C=C/C=C2C(=O)c3ccccc3C2=O)cc1 2581802 RNSUHTAEBYEHIU-SNAWJCMRSA-N 290.318 3.714 30 40 CHEB C=CCNCc1cc(Cl)cc(Cl)c1OCC 8253414 OJXWONQYIXQSFJ-UHFFFAOYSA-N 260.164 3.668 30 40 CHEB C=CCOc1ccc(C(=O)N[C@H](C)c2ccc(F)cc2)cc1 23081473 GYVGOVFTWYJOQO-CYBMUJFWSA-N 299.345 3.882 30 40 CHEB CCN(C[C@H](C)C#N)C(=O)c1cc2cc(Cl)ccc2o1 48951722 SNKNXFJJEMJPTK-SNVBAGLBSA-N 290.750 3.708 30 40 CHEB C=CCc1ccccc1OCCCn1nnc2ccccc21 5483033 NMUBZLDTENIYMH-UHFFFAOYSA-N 293.370 3.629 30 40 CHEB COc1ccc([C@@H]2CC(=O)C=C(NC3CCCC3)C2)cc1 17532695 JKWBWAWYXROHOO-AWEZNQCLSA-N 285.387 3.558 30 40 CHEB CCc1ccc(/C=N/NC(=S)Nc2ccc(C)cc2)cc1 3270216 FZEVMMCDXWPAFQ-LDADJPATSA-N 297.427 3.878 30 40 CHEB N#Cc1c(NC(=O)C2CCCC2)sc2c1CCCC2 5897809 PFQBACAQJWHDLO-UHFFFAOYSA-N 274.389 3.627 30 40 CHEB Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(N)n2)cc1 19948241 FCJZWEOYTMSLDY-UHFFFAOYSA-N 275.311 3.771 30 40 CHEB CCOc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1O 7717894 HMJJWQRCISYMIO-UXBLZVDNSA-N 282.339 3.995 30 40 CHEB O=[N+]([O-])c1ccc(/C=N/c2cc(Cl)ccc2O)cc1 224356 NENAWMJPIXUIBH-OVCLIPMQSA-N 276.679 3.704 30 40 CHEB c1ccc(/N=C2/SCCN2c2ccccc2)cc1 477985 DQWCNPBQMZOLKW-FOCLMDBBSA-N 254.358 3.928 30 40 CHEB O=C(/C=C1/NC=Nc2ccccc21)c1cc2ccccc2o1 105725416 HRJWPRIKBWFVFK-XNTDXEJSSA-N 288.306 3.920 30 40 CHEB CC1=NN(c2ccccc2)C(=N)/C1=N/Nc1ccccc1C 111912461 ZGEJNBAFRANNPT-VWWNPVFKSA-N 291.358 3.636 30 40 CHEB O=C(/C=C/c1cnn(Cc2ccccc2)c1)c1ccccc1 14199975 YODIKASCSRJGRK-VAWYXSNFSA-N 288.350 3.828 30 40 CHEB N#Cc1cc(N)c(Oc2ccccc2)n1Cc1ccccc1 225878764 AAAUJRIUVPBEIV-UHFFFAOYSA-N 289.338 3.783 30 40 CHEB C=C(OC)[C@H]1CC(c2ccc(F)cc2)=NN1c1ccccc1 5320079 AMWJQUUOXRRUIB-GOSISDBHSA-N 296.345 3.969 30 40 CHEB CN(C)c1ccc(/C=N/c2cc(Cl)ccc2O)cc1 18189376 UTNGYBHXKKSJOQ-LICLKQGHSA-N 274.751 3.862 30 40 CHEB CCN(C(=O)c1ccc(C#N)cc1)c1ccc(F)c(F)c1 40071054 BMDHZISFSQQOFJ-UHFFFAOYSA-N 286.281 3.503 30 40 CHEB N#Cc1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1 2663194 XCGZXESPBKOESD-UHFFFAOYSA-N 292.672 3.742 30 40 CHEB N#CCSc1nc(Nc2ccccc2)c2ccccc2n1 12644253 APFFZLIOPVEHJK-UHFFFAOYSA-N 292.367 3.989 30 40 CHEB CCCCCCCCCCC(=O)c1c[nH]c(C(N)=O)c1 95691941 PMCHDSPPYYLNKL-UHFFFAOYSA-N 278.396 3.827 30 40 CHEB COc1cc(/C=N/Nc2ccccc2)cc(Cl)c1O 58625264 DBCKGPJVHXJVIV-CXUHLZMHSA-N 276.723 3.500 30 40 CHEB N#CCc1ccc(C(F)(F)F)c(Br)c1 95836206 WNZBURKWVVBNCF-UHFFFAOYSA-N 264.044 3.534 30 40 CHEB O=[N+]([O-])c1ccc(NN=C2C3CC4CC(C3)CC2C4)cc1 5769814 UEZOQLCIDPEPAA-UHFFFAOYSA-N 285.347 3.819 30 40 CHEB Cc1ccc(NC(=O)c2ccc(C#N)cc2)c(Cl)c1 3302519 WCIMFCUXJLCYHG-UHFFFAOYSA-N 270.719 3.772 30 40 CHEB Cc1cc(/C=C/C(=O)c2ccc(N(C)C)cc2)cc(C)c1O 16391904 ABOKXFNBNQXGOA-BJMVGYQFSA-N 295.382 3.971 30 40 CHEB CCCCCCCC(=O)Nc1ccc(C(=O)O)cc1 3157968 HCHZQSBSCGUKAA-UHFFFAOYSA-N 263.337 3.684 30 40 CHEB CCCCCCCNC(=O)CCc1ccc(OC)cc1 102064228 VOGJWLHVQRNGCN-UHFFFAOYSA-N 277.408 3.714 30 40 CHEB COc1cc2nc(C(C)C)c(C#N)c(C)c2cc1OC 77410419 CXCVQGTWWCABRO-UHFFFAOYSA-N 270.332 3.556 30 40 CHEB CSC(SC)=C(C(C)=O)C(=O)c1ccc(C)cc1 338683 NCGWTBFHVUMLPM-UHFFFAOYSA-N 280.414 3.704 30 40 CHEB biogenic CCN(CC)CC#Cc1ccc(Cl)c(Cl)c1 95633483 SDNQJKIKLRCDKM-UHFFFAOYSA-N 256.176 3.687 30 40 CHEB O=C1ON=C(c2cccs2)/C1=C/C=C/c1ccccc1 32241 FOYRTOTXVQLOGW-VEJZVKIUSA-N 281.336 3.649 30 40 CHEB C=CCCC(=O)N1CCS[C@@H](c2ccccc2C)CC1 219269226 VYOGFFBGBWRZSG-MRXNPFEDSA-N 289.444 3.968 30 40 CHEB CCN(CC)c1ccc(/C=N/c2ccccc2)c(O)c1 13125572 NJVXPGOKQZBFPC-QGOAFFKASA-N 268.360 3.989 30 40 CHEB C(=N/NC1=NCCCCC1)\c1cccc2ccccc12 3185191 PRZMVUUOCJPUOI-CPNJWEJPSA-N 265.360 3.736 30 40 CHEB CCC(=O)C1=C(O)[C@H](c2ccccc2)C(C)(C)CC1=O 4025273 YHGZEZKUEMFPNZ-HNNXBMFYSA-N 272.344 3.560 30 40 CHEB N#Cc1ccccc1NC(=O)c1csc2c1CCCC2 5488110 CKMWSGJIVVCKRI-UHFFFAOYSA-N 282.368 3.751 30 40 CHEB C=CCOc1nc(SC)nc2sc3c(c12)CCCC3 18173705 QGDDHBSYNDJHDX-UHFFFAOYSA-N 292.429 3.857 30 40 CHEB N#CC1(C(=O)NC2CCC(c3ccccc3)CC2)CCC1 71914335 RZWZIBBJFFCJPK-UHFFFAOYSA-N 282.387 3.523 30 40 CHEB C#CCOc1cccc(/C=C/C(=O)c2ccc(C)cc2)c1 408692145 FHAOMSWWXABONQ-FMIVXFBMSA-N 276.335 3.903 30 40 CHEB Cc1cc(/C=N/O)c(C)n1-c1cccc(C(F)(F)F)c1 409005588 FJKHNVRXROZXSX-QGMBQPNBSA-N 282.265 3.921 30 40 CHEB CCc1cccc2c(C=O)cn(Cc3ccc(C#N)cc3)c12 5985326 MDEAAOQCQCJROE-UHFFFAOYSA-N 288.350 3.936 30 40 CHEB COc1ccccc1/C=C\C(=O)/C=C/c1ccccc1OC 17379074 RCZMPCUUTSDNAJ-HEEUSZRZSA-N 294.350 4.000 30 40 CHEB COc1ccc2c(c1)[C@@]1(C)CCC[C@H](C)C1=CC2=O 1678460 SGPVRWVPLQDUHP-GTNSWQLSSA-N 256.345 3.896 30 40 CHEB CCSc1sc(C#N)c2c1C(=O)CC(C)(C)C2 4286372 MBSBTZDYHQSAAV-UHFFFAOYSA-N 265.403 3.887 30 40 CHEB CCc1nc(OCc2ccccc2F)c(C#N)c2c1CCC2 12325065 DZESTJIWRSGJGJ-UHFFFAOYSA-N 296.345 3.722 30 40 CHEB O=C(/C=C/c1ccc(F)cc1)C1=C(O)c2ccccc2C1=O 2272768 AJIAINSFFLMMPD-JXMROGBWSA-N 294.281 3.574 30 40 CHEB C=CCn1c(COc2cccc(OC)c2)nc2ccccc21 6753110 PWJBTYNZGMGLEW-UHFFFAOYSA-N 294.354 3.810 30 40 CHEB N#Cc1ccc(Oc2ccccc2C(F)(F)F)nc1 19431337 IFOVOZUCJCVISW-UHFFFAOYSA-N 264.206 3.764 30 40 CHEB in-vitro C=CCOc1cc(C(=O)N2CCC[C@@H](C)C2)cc2occc12 72240259 VZHAAWCGQLMKJU-CYBMUJFWSA-N 299.370 3.870 30 40 CHEB CN(C)/N=C/c1cccc(OCc2ccc(Cl)cc2)c1 41223997 LAFSKOCWBWRUIZ-WOJGMQOQSA-N 288.778 3.815 30 40 CHEB N#Cc1cccnc1NCC1(c2ccccc2)CCCC1 40023369 ISBSQUVGGQQJAR-UHFFFAOYSA-N 277.371 3.877 30 40 CHEB CCCCCCCCNc1nc(Cl)nc2c1cnn2C 1718468 QBSFZMOOAVXNOG-UHFFFAOYSA-N 295.818 3.789 30 40 CHEB N#Cc1c(N)c(C#N)c(-c2ccccc2)c2c1CCCCC2 16492373 FJEHPPBZFWTSHQ-UHFFFAOYSA-N 287.366 3.948 30 40 CHEB Cc1cc(C)n(Cc2cccc3ccccc23)c(=O)c1C#N 8783279 JVXZBEOYYBUVOD-UHFFFAOYSA-N 288.350 3.538 30 40 CHEB C#C[C@@H](CCCC)OC(=O)N[C@@H](C)c1ccccc1 3589814 MDBQWBJLGLIFOH-ZFWWWQNUSA-N 259.349 3.666 30 40 CHEB C/C(O)=C1C(=N/C(=O)c2ccc(F)cc2)/C[C@@H]2[C@@H]/1C2(C)C 101152776 JMQYLHIUIYAORC-RCZNAQBWSA-N 287.334 3.915 30 40 CHEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1 8653398 HKIFSTBWORQONB-UHFFFAOYSA-N 286.334 3.889 30 40 CHEB Cc1nccn1[C@@H](/C(=N\O)c1ccccc1)c1ccccc1 104158501 HWPPYMYFINLSSO-FBKQIBBUSA-N 291.354 3.659 30 40 CHEB Nc1ccccc1/N=C\c1cc(Cl)ccc1[N+](=O)[O-] 104115649 KOHQJBPNMZRMEJ-PXNMLYILSA-N 275.695 3.581 30 40 CHEB Cc1ccc(N/N=C/c2ccc([N+](=O)[O-])o2)cc1Cl 5163470 CTWKSLQBMJUKKC-VGOFMYFVSA-N 279.683 3.596 30 40 CHEB N#Cc1c(F)cccc1NCc1csc(C2CC2)n1 71902786 BDFQCYGTJDZKEQ-UHFFFAOYSA-N 273.336 3.643 30 40 CHEB COc1cc2oc(=O)c(N=[N+]=[N-])cc2cc1Br 72219803 GLSMVHWUMUXZIV-UHFFFAOYSA-N 296.080 3.506 30 40 CHEB O/N=C\c1cccc(OCc2ccc(F)cc2Cl)c1 216799609 SZFLMNZVUULJTH-IUXPMGMMSA-N 279.698 3.866 30 40 CHEB C=C1CCC(NC(=O)c2ccc(SC)cc2)CC1 618257101 QKQFLTNIWDORLH-UHFFFAOYSA-N 261.390 3.637 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)CSCc1ccccc1 952986252 KGVBVPUSXMDYLJ-IYBDPMFKSA-N 287.428 3.629 30 40 CHEB CS(C)=N/C(=N\c1ccccc1)c1ccccc1 17109369 OLMVVLDPGBUORZ-NXVVXOECSA-N 256.374 3.826 30 40 CHEB CN(C)c1ccc(/C=C/C(=O)c2ccccc2[N+](=O)[O-])cc1 5208022 WWBZSFNCVAEBNJ-FMIVXFBMSA-N 296.326 3.557 30 40 CHEB CN(C(=O)c1cccc(Cl)c1Cl)C1(C#N)CCC1 69452956 DMKPLBZAGMGTKT-UHFFFAOYSA-N 283.158 3.512 30 40 CHEB Cc1ccc(/N=C/c2ccc([N+](=O)[O-])s2)cc1F 298135 INYSWVQBHSKXEB-VGOFMYFVSA-N 264.281 3.854 30 40 CHEB CC(C)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C 4743867 AMNHGNSAWIPXIN-UHFFFAOYSA-N 294.311 3.583 30 40 CHEB COc1cc(C#N)ccc1O[C@@H](C)c1cccc([N+](=O)[O-])c1 7858337 MUSQSTPKVHJHLX-NSHDSACASA-N 298.298 3.615 30 40 CHEB CCOc1ccc(C(=O)/C=C/c2ccc(O)c(OC)c2)cc1 23164472 DVLWZQWKCPDAMB-ONNFQVAWSA-N 298.338 3.696 30 40 CHEB c1ccc(N/N=C2\CSCc3ccccc32)cc1 5105348 BWPVGZSMJTWVQW-BMRADRMJSA-N 254.358 3.750 30 40 CHEB CCc1ccc(C(=O)/C=C/Nc2ccc3c(c2)OCO3)cc1 4957221 FLNZKXMOEDRFBY-MDZDMXLPSA-N 295.338 3.786 30 40 CHEB N#Cc1cc(Cl)ccc1OCc1cccc(F)c1 6471496 FJIGWIDXXXYKOW-UHFFFAOYSA-N 261.683 3.930 30 40 CHEB CCCCCCCCNC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2 102196943 VRXPEUSEHLITSD-RBSFLKMASA-N 251.414 3.899 30 40 CHEB COc1ccc(C2CCN(CCCCC#N)CC2)cc1 74992615 WZOSUDMFVZVAIY-UHFFFAOYSA-N 272.392 3.568 30 40 CHEB Cc1ccccc1CNC(=S)Nc1ccc(CC#N)cc1 225308778 IVFJZKUNJMPQRZ-UHFFFAOYSA-N 295.411 3.548 30 40 CHEB CCCC[C@@H](O)C#Cc1cc(Cl)cc(Cl)c1 95632939 YXKIXTHUOYOVNY-CYBMUJFWSA-N 257.160 3.896 30 40 CHEB CCCCCCCCCCCC(=O)NCCCCN 104954693 FHGFVQRMUINMEN-UHFFFAOYSA-N 270.461 3.762 30 40 CHEB COc1ccc(Cl)cc1Nc1ccc(C#N)cc1N 35674542 TVEVIYBFIVWGFP-UHFFFAOYSA-N 273.723 3.546 30 40 CHEB COc1ccc(N/C=C(/C(C)=O)c2ccccc2)cc1 100363536 IWFAYYOSQNBDSP-ATVHPVEESA-N 267.328 3.737 30 40 CHEB N#Cc1ccc(C(=O)c2ccc(Br)cc2)cc1 2567532 YRVOJWYIXLYAEO-UHFFFAOYSA-N 286.128 3.552 30 40 CHEB O=C(O/N=C\c1ccc(Cl)cc1)c1ccccc1 4895938 UPUQOIKEAXWAON-YBEGLDIGSA-N 259.692 3.531 30 40 CHEB CCOc1cccc(N/C=C/C(=O)c2ccc(OC)cc2)c1 6712862 GGDWUJCEFQLDGW-VAWYXSNFSA-N 297.354 3.902 30 40 CHEB N#C/C(=N\Nc1ccccc1F)c1nc2ccccc2s1 108242798 ACNRUGHXOYKYBQ-DEDYPNTBSA-N 296.330 3.775 30 40 CHEB N#Cc1nc(C(F)(F)F)ccc1-c1cccc(F)c1 47206358 UPCOITWNOKPMLB-UHFFFAOYSA-N 266.197 3.778 30 40 CHEB Cc1ccc(NC=C2C(=O)c3ccccc3C2=O)cc1C 10121457 UIXUNRTZCDOUPF-UHFFFAOYSA-N 277.323 3.678 30 40 CHEB CCN(Cc1cccc(F)c1)Cc1ccccc1C#N 58345015 AUBICZKWTAQWMU-UHFFFAOYSA-N 268.335 3.719 30 40 CHEB CCOc1ccccc1/C=N/c1oc(C)c(C)c1C#N 408566146 DNDOILNXYXMQRO-VCHYOVAHSA-N 268.316 3.917 30 40 CHEB CCc1ccc2c(c1)/C(=N/Nc1cc(C)cc(C)c1)C(=O)N2 8446472 FEEMJZRMDCOFPN-UHFFFAOYSA-N 293.370 3.634 30 40 CHEB N#Cc1cccc(C(=O)N2[C@H]3CC[C@H]2CC(=CC2CC2)C3)c1 1776008491 HVONCHXENBFYSW-ROUUACIJSA-N 292.382 3.662 30 40 CHEB C=CCCC(=O)NCCc1ccc(-c2ccco2)s1 2087138019 SXBJEFQRUPNXJG-UHFFFAOYSA-N 275.373 3.633 30 40 CHEB C=CCn1cnc2scc(-c3ccc(CC)cc3)c2c1=O 131712 JGORQOQANZOVIZ-UHFFFAOYSA-N 296.395 3.873 30 40 CHEB COc1cccc(/C=N/c2cc(C)cc(C)c2)c1O 13130826 LFJUAEXQVJSJGX-LICLKQGHSA-N 255.317 3.768 30 40 CHEB COc1cccc(/C=N/c2cccc(C)c2C)c1O 5273522 ACOJPKQGJLRAAH-LICLKQGHSA-N 255.317 3.768 30 40 CHEB C#CC(CC)(CC)NC(=O)c1cccc(C(F)(F)F)c1 6639871 LOXAQOKOJGDMAX-UHFFFAOYSA-N 283.293 3.627 30 40 CHEB C[C@@H](NC(=O)c1ccc(C#N)cc1)c1ccc(Cl)cc1 6851228 VZPDNNWZFRDUNQ-LLVKDONJSA-N 284.746 3.703 30 40 CHEB Cc1ccc(CNc2oc(CC(C)C)nc2C#N)cc1 27061396 OPRILTHABMGPCR-UHFFFAOYSA-N 269.348 3.665 30 40 CHEB C=CCO[C@]1(C#Cc2ccccc2)Cc2ccccc21 3847743 MPDRAEUSYLIEHX-LJQANCHMSA-N 260.336 3.692 30 40 CHEB biogenic N#Cc1ccc(Cc2ccco2)n1Cc1ccc(F)cc1 226031748 KBVCNRGHKRBYCL-UHFFFAOYSA-N 280.302 3.731 30 40 CHEB O=C1/C(=C\c2ccccc2O)Sc2ccccc21 2353338 HLPGRFCGYOULHX-NTEUORMPSA-N 254.310 3.722 30 40 CHEB [BH3-][P+](C[P@+]([BH3-])(C)C(C)(C)C)(C(C)(C)C)C(C)(C)C 169806085 BQBJOLWOKQKQAO-QGZVFWFLSA-N 290.030 3.565 30 40 CHEB Cc1ccc(N[C@@H](C)C(=O)Nc2sccc2C#N)cc1C 28906985 CCFMBBFYZYTMTQ-LBPRGKRZSA-N 299.399 3.676 30 40 CHEB C=CCOc1c(CCC)cc(C(=O)O)cc1CCC 1655389 UMPMTSRYGHCQAK-UHFFFAOYSA-N 262.349 3.855 30 40 CHEB CC1(C)OC(=C/C=N/c2ccc(C(=O)O)cc2)OC1(C)C 4828348 BLQCAASKKVFUAV-LICLKQGHSA-N 289.331 3.533 30 40 CHEB N#CC[C@@H]1C[C@@H]2[C@@H]3C[C@H](CC#N)[C@H]4[C@@H]5C=C[C@@H]6C5C([C@H]2[C@H]16)[C@H]34 104291350 OGHCMZRVEOKIBU-PMIKEPIWSA-N 290.410 3.626 30 40 CHEB Cc1cc(C)cc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)c1 46440793 NLFQXELPKFHBSW-AWEZNQCLSA-N 289.338 3.670 30 40 CHEB CCCNC1=C(C(=O)CCC)C(=O)C[C@@H](c2ccccc2)C1 103115607 IACKPBWPFNMPFE-HNNXBMFYSA-N 299.414 3.756 30 40 CHEB CC(C)C[C@H]1CCCC[C@@H]1OC(=O)C[N+]1(C)CCCCC1 1770366 UGRGSQHXKZRSIZ-SJORKVTESA-N 296.475 3.765 30 40 CHEB N#Cc1ccc(CSc2nnc(C3CC3)n2C2CC2)cc1 8074193 NNHZZIGXVGVQIF-UHFFFAOYSA-N 296.399 3.654 30 40 CHEB CN(C)c1ccc(/C=N/Nc2ccc3ccccc3n2)cc1 4561056 JKNZJAWNRPACOA-CPNJWEJPSA-N 290.370 3.747 30 40 CHEB O=[N+]([O-])c1ccc(N/N=C/c2cccc3ccccc23)nc1 4550174 XPRAXUIIKSBGRC-VCHYOVAHSA-N 292.298 3.589 30 40 CHEB C=C[C@@H](Oc1ccc(C=O)cc1OC)c1ccccc1 4743597 RRESLEIPSAWQKX-OAHLLOKOSA-N 268.312 3.814 30 40 CHEB CC(C)c1nc(N2CCCCC2)c(C#N)c2c1CCCC2 19851412 AYXIQOCXFAHGDW-UHFFFAOYSA-N 283.419 3.946 30 40 CHEB Oc1cccc(OCC(F)(F)C(F)(F)C(F)(F)F)c1 1083809803 KRZQRSZJFUYDJJ-UHFFFAOYSA-N 292.150 3.604 30 40 CHEB C=CC[P+](N(CC)CC)(N(CC)CC)N(CC)CC 5247166 CTTUQPQQPWJTOU-UHFFFAOYSA-N 288.440 3.960 30 40 CHEB CC(C)c1nc(NC[C@@H]2CCCO2)c(C#N)c2c1CCCC2 20573192 NYKADQLVJNYZNH-ZDUSSCGKSA-N 299.418 3.546 30 40 CHEB C=CCc1cccc(/C=N/c2nc3ccccc3[nH]2)c1O 11613956 SZRPPDDTKYCYAG-WOJGMQOQSA-N 277.327 3.748 30 40 CHEB Cc1ccc(C=C2C(=O)c3ccccc3C2=O)s1 478868 WRQPXZIGHXVRBA-UHFFFAOYSA-N 254.310 3.519 30 40 CHEB CCOC(=O)[C@@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)CC 100366849 FWRBSMDCBOIVDL-LVRXFXQPSA-N 278.392 3.527 30 40 CHEB COc1ccc(Oc2cc(C(F)(F)F)cnc2C#N)cc1 1391398 GYRMANAODURDCO-UHFFFAOYSA-N 294.232 3.773 30 40 CHEB CC1CCC(NC(=O)c2ccccc2SCC#N)CC1 36093679 JNMVHGZITCSWTH-UHFFFAOYSA-N 288.416 3.611 30 40 CHEB Cc1nc(C)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)s1 16737391 DKGXGOQIXVMMEL-VMPITWQZSA-N 288.328 3.564 30 40 CHEB COc1cc(/C=C/C(=O)c2ccccc2F)cc(OC)c1 4394063 HTHTYBSSRYBPAE-BQYQJAHWSA-N 286.302 3.739 30 40 CHEB O=C1/C(=C/c2ccc(O)cc2)Oc2ccc(Cl)cc21 20032240 HEWGEPRUVCNWBS-AUWJEWJLSA-N 272.687 3.662 30 40 CHEB COc1ccccc1/C=N/OCc1cccc2cccnc12 10846767 JLEYEYUWGWPJHW-UDWIEESQSA-N 292.338 3.794 30 40 CHEB N#Cc1c(NCCO)cc(-c2ccccc2)c2c1CCCC2 6757265 ZKLHQCNLPPPKKE-UHFFFAOYSA-N 292.382 3.508 30 40 CHEB C#C[C@]1(C)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21O 252516628 VKHFGXZPLZDTIU-LASHMREHSA-N 296.410 3.613 30 40 CHEB CCCCCC[C@](C)(O)C#Cc1ccc(OC)c(F)c1 95632228 WMIPOTNYOUFIGF-KRWDZBQOSA-N 278.367 3.907 30 40 CHEB Cc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1C 51354147 UBFZZCWCEDGLEZ-UHFFFAOYSA-N 265.316 3.819 30 40 CHEB C=CC[C@H]1C=C(C(O)(CC=C)CC=C)C[C@@H](CC=C)N1 4964190 DRCNPZPXHBLQLJ-DLBZAZTESA-N 273.420 3.679 30 40 CHEB N#Cc1cccc(Nc2ncnc3ccc(Cl)cc23)c1 57519765 JXKHNHUAMFPLFO-UHFFFAOYSA-N 280.718 3.898 30 40 CHEB CCCCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1 2250560 PLGWJKQSGBMILH-UHFFFAOYSA-N 293.366 3.895 30 40 CHEB N#Cc1ccc(NCc2csc(-c3ccccc3)n2)nc1 12777371 DFAJYSRPYCPTDX-UHFFFAOYSA-N 292.367 3.689 30 40 CHEB N#Cc1cccc(CN[C@@H]2CCCOc3ccc(F)cc32)c1 65493014 BPMGZMPSPPGXIG-QGZVFWFLSA-N 296.345 3.701 30 40 CHEB N#Cc1ccc(Cn2ccc(-c3cccs3)n2)cc1 216692009 BYLAEDOWOKGWBT-UHFFFAOYSA-N 265.341 3.532 30 40 CHEB CCCCCn1c(C#N)cc(N)c1N1C[C@@H](C)C[C@@H](C)C1 225867381 KUMNBYSQBXCBSP-OKILXGFUSA-N 288.439 3.614 30 40 CHEB C=CCNC(=O)CSCc1ccc(Cl)c(Cl)c1 44904991 IZQXPUJOOLYPQX-UHFFFAOYSA-N 290.215 3.529 30 40 CHEB C=CCCc1c(Br)cncc1Br 199762265 RJZGRPIFVRIZAR-UHFFFAOYSA-N 290.986 3.725 30 40 CHEB Cc1cc(C)nc(S/C=C/C(=O)c2ccccc2)n1 133846 MKKFBMMVSZMAGN-CMDGGOBGSA-N 270.357 3.582 30 40 CHEB C=C(Br)CCc1cc(F)c(F)cc1F 1848444275 RKTXZYOJWFMOHB-UHFFFAOYSA-N 265.072 3.945 30 40 CHEB C=CCNC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1 5631251 WPDJOGPEBCPJSJ-UHFFFAOYSA-N 294.729 3.831 30 40 CHEB CC1(C)Cc2cccc(CNc3ccccc3C#N)c2O1 80506704 HDCXKRYLIGVUNV-UHFFFAOYSA-N 278.355 3.884 30 40 CHEB C(=N/Nc1nc2ccccc2s1)\c1ccccc1 3913810 WVRVVJMZWWJYEM-XNTDXEJSSA-N 253.330 3.742 30 40 CHEB CC(C)(C)/N=C(/N)SCc1cccc2cccnc12 54359825 DWACAUOMLZODSJ-UHFFFAOYSA-N 273.405 3.581 30 40 CHEB O=C(/C=C/c1ccco1)c1ccc(OC(F)F)cc1 4853679 VLGDMXIASBNSMN-BQYQJAHWSA-N 264.227 3.777 30 40 CHEB CN(C)c1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N 18244567 XDMHFHIEGRYJPS-UHFFFAOYSA-N 291.276 3.705 30 40 CHEB Cc1ccc(NC2=CC(=O)CC(C)(C)C2)c(C#N)c1 321848 ZKTFGPFKWZZZPD-UHFFFAOYSA-N 254.333 3.552 30 40 CHEB biogenic O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)NO 226290671 LTNDYJKJISCQGC-FNORWQNLSA-N 298.125 3.772 30 40 CHEB O/C(Cc1ccsc1)=N/Cc1nccn1-c1ccccc1 330032399 MNOMQNADMDABKM-UHFFFAOYSA-N 297.383 3.633 30 40 CHEB N#CCCSc1ccccc1NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2 101018743 YHHDHTWRGKJYOF-IHRRRGAJSA-N 298.411 3.843 30 40 CHEB C=CCNc1ncnc2cc(-c3ccc(OC)cc3)sc12 13008306 CPZYVOIUFNKUJO-UHFFFAOYSA-N 297.383 3.965 30 40 CHEB N#Cc1ccccc1Oc1ncnc2sc3c(c12)CCC3 8177773 NVKXUTHEGVLHFP-UHFFFAOYSA-N 293.351 3.844 30 40 CHEB Cc1cccc(C)c1C=C1C(=O)c2ccccc2C1=O 4655743 KDZBTGNCKZSBOH-UHFFFAOYSA-N 262.308 3.766 30 40 CHEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(C)n1C 409084131 BLFKVBXIMUTSHJ-FBCYGCLPSA-N 296.296 3.502 30 40 CHEB O/N=C/c1ccc(-c2cccc(Br)c2)o1 49858208 AJBYWNKVGYKXSU-NTUHNPAUSA-N 266.094 3.517 30 40 CHEB O=C(/C=C/c1cc(F)ccc1F)c1ccc([N+](=O)[O-])cc1 40139510 IVTWQCARNNBRLT-FPYGCLRLSA-N 289.237 3.769 30 40 CHEB C[C@@H]1C[C@@H]1c1ccc(CN(c2ccc(C#N)cn2)C2CC2)o1 42103222 HSQLCJHPFQYRRD-WBMJQRKESA-N 293.370 3.839 30 40 CHEB O/N=C(\c1ccccc1)c1ccc(Br)cc1 100971210 VKYOCAGRKMNDPB-FYWRMAATSA-N 276.133 3.676 30 40 CHEB CC1(C)CC(=O)C=C(Nc2ccc(Br)cn2)C1 4058076 PIUGYHYJINDITQ-UHFFFAOYSA-N 295.180 3.529 30 40 CHEB C/C(=C\C(=O)c1ccccc1)Nc1cc(C)ccn1 32100306 ZBROJKWMDHYUOF-ACCUITESSA-N 252.317 3.589 30 40 CHEB CC1=CC(=C2N=C(S)SC2=O)C=C(C)N1CC(C)C 36633735 QQTKAEWTXVFHII-UHFFFAOYSA-N 294.445 3.579 30 40 CHEB CCOc1ccc(C#C[C@](C)(O)C[C@H](C)CC)cc1 95632060 PHWNZOHWWPDFBI-PBHICJAKSA-N 260.377 3.624 30 40 CHEB C[C@H]1Oc2ccccc2C=C1/C=C/C(=O)c1ccc(O)cc1 12895412 KFWCDKZQGODNOI-RUNBWSAHSA-N 292.334 3.996 30 40 CHEB biogenic CCCCCc1cc[n+](CC(=O)c2ccc(F)cc2)cc1 1666175 JHBIWIMJVARNHW-UHFFFAOYSA-N 286.370 3.729 30 40 CHEB O=C(O)c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F 1673811 DWUHIISBZOBNMI-UHFFFAOYSA-N 298.113 3.512 30 40 CHEB ON=C1C[C@H](c2ccccc2)N[C@@H](c2ccccc2)C1 4963737 WCYGKEJTAGNKLH-IAGOWNOFSA-N 266.344 3.683 30 40 CHEB CC(=O)Nc1ccccc1SCc1ccc(C#N)cc1 6296193 KYZCSHMWFYDRSM-UHFFFAOYSA-N 282.368 3.809 30 40 CHEB O=C1/C(=C\Nc2ccc(O)cc2)Sc2ccccc21 100463133 WFEPSOVFDOMUIF-NTEUORMPSA-N 269.325 3.634 30 40 CHEB COc1nccc(-c2cccc(C(F)(F)F)c2)c1C#N 1403511 OQDNCWKTKZEPHP-UHFFFAOYSA-N 278.233 3.648 30 40 CHEB CC(C)C[C@@H]1CCCC[C@H]1OC(=O)C[N+]1(C)CCCCC1 1770365 UGRGSQHXKZRSIZ-DLBZAZTESA-N 296.475 3.765 30 40 CHEB N#CCCn1c(Cc2ccccc2)nc2ccccc21 6399514 JFAPZHSLRDCVRI-UHFFFAOYSA-N 261.328 3.541 30 40 CHEB O=[N+]([O-])c1cccc(/C=N\c2ccc(Cl)cc2)c1O 110792889 BIUQERQHTDOBQR-NVNXTCNLSA-N 276.679 3.704 30 40 CHEB CCC(=O)Nc1sc2c(c1C#N)CCCCCC2 5916311 OEDKLILUJVEOHA-UHFFFAOYSA-N 262.378 3.627 30 40 CHEB COc1ccc(CN(Cc2ccc(C#N)cc2)C2CC2)cc1 15309461 ZWQSPJOUAWOHCD-UHFFFAOYSA-N 292.382 3.731 30 40 CHEB CCc1ccc(-c2nc(NC(=O)CC#N)sc2C)cc1 72333508 SHQZYUMJOREJNB-UHFFFAOYSA-N 285.372 3.533 30 40 CHEB COc1ccc(CNc2ccc(Cl)cc2C#N)cc1 52856777 MCAKVIZYXLVGDX-UHFFFAOYSA-N 272.735 3.832 30 40 CHEB Cc1ccccc1C[C@H]1CCCN1Cc1ccc(C#N)o1 537637079 NYBJTNNSYQBZKB-MRXNPFEDSA-N 280.371 3.667 30 40 CHEB CCOc1cccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)c1 40139528 ZMJDRRBNJIWLNZ-MDZDMXLPSA-N 297.310 3.890 30 40 CHEB c1ccc2c(c1)CCC/C2=N\Nc1nncc2ccccc12 6287625 CIZOAKMUVJCGJT-LVZFUZTISA-N 288.354 3.782 30 40 CHEB Cc1ccc([C@@H]2O[C@@]23CCc2ccccc2C3=O)cc1 163806 BGGAPEMJYSEKNM-ZWKOTPCHSA-N 264.324 3.634 30 40 CHEB Cc1ccc(C)c(Nc2ccc([N+](=O)[O-])cc2C#N)c1 8054739 NVGLYGMREQPUAB-UHFFFAOYSA-N 267.288 3.827 30 40 CHEB CCCCCCCSc1nnc2nc(C)cc(C)n12 2191003 VKVCPKQCCMNFBG-UHFFFAOYSA-N 278.425 3.804 30 40 CHEB O=[N+]([O-])c1cccc(/C=N/c2cc(Cl)ccc2O)c1 18098170 UAXMRHVONHERTJ-OVCLIPMQSA-N 276.679 3.704 30 40 CHEB CC(=O)N(C)c1ccc(/N=C/c2ccc(C)cc2)cc1 96206 JEUDPSOASHTNQU-LDADJPATSA-N 266.344 3.728 30 40 CHEB O=C1C[C@H](c2ccccc2)C(c2ccccc2)=C1O 4428289 YRPWDMFMLPGQFY-CQSZACIVSA-N 250.297 3.712 30 40 CHEB CO[C@]1(C)C(C)(C)[C@H](c2ccc(Cl)cc2)C1(C#N)C#N 340748 FNOZGXLMDPALNO-DZGCQCFKSA-N 288.778 3.902 30 40 CHEB Clc1ccc(/C=N/C[C@H]2COc3ccccc3O2)cc1 16849517 NBSGSSLVUGITLE-RMNBPEERSA-N 287.746 3.599 30 40 CHEB Cc1ccc(C(=O)O/N=C2\CCCc3ccccc32)cc1 4014718 RYVQMPQKETVJOU-HTXNQAPBSA-N 279.339 3.892 30 40 CHEB COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(O)c1 4955172 PSHLSUYKYJMBFH-RUDMXATFSA-N 288.730 3.950 30 40 CHEB biogenic N#CC[C@@H](Nc1ccc(F)cc1[N+](=O)[O-])c1ccccc1 97013628 UBNOQCQZWWWDOE-CYBMUJFWSA-N 285.278 3.801 30 40 CHEB CSCc1cccc(NC(=O)N(C)[C@H](C)CC#N)c1C 95964704 DWINHCDGPXKTDF-LLVKDONJSA-N 291.420 3.624 30 40 CHEB C=CCOc1ccc(C(=S)NCCc2ccccc2)cc1 408573268 JNHGEZSHUSMBOE-UHFFFAOYSA-N 297.423 3.759 30 40 CHEB Oc1ccc(-n2cccc2/C=N/Cc2ccccc2)cc1 409016321 RERSGKKELZTNKR-XMHGGMMESA-N 276.339 3.802 30 40 CHEB CCOc1ccc(/N=C/c2ccc(C(=O)O)cc2)cc1 35585999 NMLCKUMNKLWKAT-GZTJUZNOSA-N 269.300 3.534 30 40 CHEB CC(C)COc1ccc(NC(=O)C(C)(C)C)c(C#N)c1 225785643 ROANUXSFHQYELF-UHFFFAOYSA-N 274.364 3.578 30 40 CHEB C=CCN(Cc1ccc(OC)cc1)C(=O)Nc1ccccc1 48354209 KQTIIRWQWKTXOX-UHFFFAOYSA-N 296.370 3.915 30 40 CHEB COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N\N)CC[C@@H]12 138729210 SOXXAISJFSZAOS-ZVOOHRPTSA-N 298.430 3.866 30 40 CHEB in-vitro CC(C)c1cc(C(C)C)c(S(=O)(=O)ON)c(C(C)C)c1 1557370 KCLXLCPIGCCNQM-UHFFFAOYSA-N 299.436 3.636 30 40 CHEB Cc1c(Cl)cccc1/N=C1\C(=O)Nc2ccccc21 12372444 AOQBVDVVZNMLBZ-UHFFFAOYSA-N 270.719 3.721 30 40 CHEB COc1ccc(/N=C\c2cccn2-c2ccccc2)cn1 408852137 IPCONLUEPVHNGY-AQTBWJFISA-N 277.327 3.632 30 40 CHEB CCCCCCCCNC(=O)c1ccc2snnc2c1 8395861 LUNOGXWCKGGWDR-UHFFFAOYSA-N 291.420 3.782 30 40 CHEB CC/C(=C/C(=O)c1ccncc1)Nc1ccccc1C 408751372 IROWQQHLWRNYBA-QINSGFPZSA-N 266.344 3.979 30 40 CHEB C=CCc1cc(C(=O)Nc2ccccc2)ccc1OC 408705507 HHEXDZZSOSOJNI-UHFFFAOYSA-N 267.328 3.676 30 40 CHEB N#Cc1ccc(OCCCN2CCCCCCC2)cc1 34674370 NVWODXOAUMAWHE-UHFFFAOYSA-N 272.392 3.593 30 40 CHEB CCc1nc(C)c(/C(O)=N/c2nnc(C(C)C)s2)s1 50294896 XGVWIYUYYQGYCF-UHFFFAOYSA-N 296.421 3.625 30 40 CHEB CN(C)C[C@@H]1CCC/C(=C/c2ccc(Cl)cc2)C1=O 1855927 FJZAXHOHOIQEFL-ZVHGMHCTSA-N 277.795 3.654 30 40 CHEB N#CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12 3321920 SMVHMHQWNFCOEJ-UHFFFAOYSA-N 288.306 3.582 30 40 CHEB O/N=C\c1cccc(OCc2ccc(Cl)cc2)c1 11896172 OEBBNAPSLHRVLQ-SXGWCWSVSA-N 261.708 3.727 30 40 CHEB Oc1ccc(Cl)cc1/C=N/c1nonc1-c1ccccc1 5490372 ILOFLSKEKRRGHG-RQZCQDPDSA-N 299.717 3.846 30 40 CHEB O=C(/C=C\c1ccc2c(c1)OCO2)c1ccccc1Cl 33376705 UHANJWSZRSCGST-ALCCZGGFSA-N 286.714 3.965 30 40 CHEB O=C(C=C1SCCS1)[C@@H]1C[C@@H]1c1ccccc1 6940023 ATBHEAOJSAPPEO-VXGBXAGGSA-N 262.399 3.681 30 40 CHEB C=CC/N=C(/NCC12CC3CC(CC(C3)C1)C2)SC 36611430 KNLBETHRHNVIDE-UHFFFAOYSA-N 278.465 3.697 30 40 CHEB COc1ccc(/C(C)=N/Nc2ccccc2Cl)c(O)c1 13119103 LLWJFCIYOHKPAA-LICLKQGHSA-N 290.750 3.890 30 40 CHEB C=CC[n+]1c(C)csc1Nc1ccc(Cl)cc1 65090461 ZREVMYISDDSOKX-UHFFFAOYSA-O 265.789 3.927 30 40 CHEB CC[C@H]1CCCCN1C(=O)C/C(C)=N\Nc1ccccc1 4481548 BSAJAYNEXDDGJU-IYWFSZBXSA-N 287.407 3.656 30 40 CHEB O/N=C1/c2ccccc2-c2ccc(Br)cc21 22241181 ZGQUHZBHDADNOW-SQFISAMPSA-N 274.117 3.656 30 40 CHEB O=C(Oc1cccc(/C=N\O)c1)c1cccc2ccccc12 216776375 JTHOSVINABRWRK-UNOMPAQXSA-N 291.306 3.867 30 40 CHEB Cc1cccc(C)c1NC(=S)N/N=C1/C[C@H]2CC=C[C@@H]12 36187577 FCGGAAUHJYVYHQ-XVTDEBCBSA-N 285.416 3.542 30 40 CHEB CC(C)(C)Oc1ccc(C#Cc2cccc(N)c2)cc1 95631458 VPMLIBHEEGXORG-UHFFFAOYSA-N 265.356 3.846 30 40 CHEB C=CCCC(=O)c1c(F)cc(Br)cc1F 168408270 PHOJFUIPBMFLSL-UHFFFAOYSA-N 275.092 3.876 30 40 CHEB CC(=O)c1ccc(/N=C\[C@@H]2CCCN3CCCC[C@@H]23)cc1 17610762 DYTFFQPPMUHVOQ-NFRHVVSLSA-N 284.403 3.856 30 40 CHEB N#Cc1ccc(Oc2nccc(C(F)(F)F)n2)c(Cl)c1 24054870 LVINJKOJJHOONE-UHFFFAOYSA-N 299.639 3.813 30 40 CHEB N#Cc1cccc(C(=O)N2CCC[C@@H]2c2cccs2)c1 29797034 YDLFZUWQFWOSFN-CQSZACIVSA-N 282.368 3.597 30 40 CHEB C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1ccc3c(c1)OCO3)C2 7011463 UHQWAQMBHPJBTQ-SGTLLEGYSA-N 299.370 3.736 30 40 CHEB Cc1ccc(N/N=C2\C(=O)Nc3ccc(C(C)C)cc32)cc1 7931115 VPZSOATWQCFIBA-UHFFFAOYSA-N 293.370 3.887 30 40 CHEB C=CCOc1ccc([C@H]2CC(=O)Nc3ccsc32)cc1 12363615 JGIFVNZRYLZQRN-CYBMUJFWSA-N 285.368 3.787 30 40 CHEB CC(C)Oc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1 3562088 VDJBZFLWDUTFAQ-UHFFFAOYSA-N 281.311 3.565 30 40 CHEB COc1ccc(/C(C)=N/Nc2ccc(Cl)cc2)c(O)c1 5158735 IMYPDVBRSJTSBX-LICLKQGHSA-N 290.750 3.890 30 40 CHEB N#Cc1ccc(NC[C@@H]2CCCO[C@@H]2c2ccccc2)nc1 71828011 XECSOFQCJQRPQW-FUHWJXTLSA-N 293.370 3.533 30 40 CHEB N#CC[C@@H](Cc1nc2ccccc2s1)C(F)(F)F 256051361 IWEIRUHQAPQXLU-QMMMGPOBSA-N 270.279 3.931 30 40 CHEB Cn1c(N/N=C/c2ccccc2Cl)nc2ccccc21 7343376 KOLCQAJTAQZHMI-LICLKQGHSA-N 284.750 3.673 30 40 CHEB C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1[C@H](O)C2 118928640 FQGSVKQDUSIVGQ-YCOHNSLCSA-N 288.431 3.879 30 40 CHEB N#CC1(c2ccc(F)cc2Br)CCC1 115920292 HAWFEVDKYTXNSS-UHFFFAOYSA-N 254.102 3.533 30 40 CHEB N#Cc1cc([N+](=O)[O-])ccc1Sc1ccc(F)cc1 6880478 YTNJVVGCJHSGBM-UHFFFAOYSA-N 274.276 3.757 30 40 CHEB Cc1cc(N2CCCC2)ccc1/C=N/c1cccnc1 408962585 ZNNOEZCNBVQVDL-XDHOZWIPSA-N 265.360 3.741 30 40 CHEB N#C[C@@H](NC12CC3CC(CC(C3)C1)C2)c1ccccc1 73417924 LVUHFRRTSCANOO-UFPBRMSXSA-N 266.388 3.810 30 40 CHEB C=C1CCC(NC(=O)CCc2sccc2C)CC1 667618503 GZQKDEGFTWBOMC-UHFFFAOYSA-N 263.406 3.604 30 40 CHEB O=C1/C(=C\c2ccncc2)CCC/C1=C\c1ccncc1 6757704 CYVVJSKZRBZHAV-RFTYBOQRSA-N 276.339 3.697 30 40 CHEB C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1/C=C/C(C)=O 238738193 BQLIBSZGTNAGNT-UBXLPVRTSA-N 290.403 3.995 30 40 CHEB biogenic,in-vitro CC[C@]1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1 386966 ZUQCLHZNTDZNJZ-IBGZPJMESA-N 288.350 3.942 30 40 CHEB COc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1 51330163 RAVUDZSUFREUTE-SOFGYWHQSA-N 289.312 3.561 30 40 CHEB CC1(C)C[C@@H]2C[C@](C)(CN2[C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)C1 100986931 HFOLWPKRSIHQKV-JJNKTCSQSA-N 276.424 3.516 30 40 CHEB Cc1ccc(C#N)cc1NC(=O)N(C)Cc1ccccc1 58453740 OVKSGRWXTZKTAU-UHFFFAOYSA-N 279.343 3.531 30 40 CHEB Cc1ccc([C@@H]2CCCN2c2ccc(C#N)cn2)cc1 24754262 PLPXHHKNVBLBDO-INIZCTEOSA-N 263.344 3.603 30 40 CHEB Clc1cccc(/C=N/Nc2nc3ccccc3o2)c1 5777951 QWNWXUSSUITHDG-CXUHLZMHSA-N 271.707 3.927 30 40 CHEB C[C@@H](CC#N)NC(=O)N(c1ccccc1)c1ccccc1 97082761 SZWMVHSGGDNHHO-AWEZNQCLSA-N 279.343 3.836 30 40 CHEB CCn1c(C)cc(/C=N/c2cccc(OC)c2)c1C 409096803 MCJXVXYYIRIZON-GZTJUZNOSA-N 256.349 3.884 30 40 CHEB CCO[C@@H](C)OCC#Cc1ccc(C(C)(C)C)cc1 95631477 JGZSBCPBHYMESK-CQSZACIVSA-N 260.377 3.735 30 40 CHEB CC[C@H](C)C[C@](C)(O)C#Cc1cc(Cl)ccc1OC 95631516 AVMCXYGSEARUJA-BLLLJJGKSA-N 280.795 3.887 30 40 CHEB CCOP(=O)(CCCCCCS)OCC 238299380 QODAIBAUAXUWEB-UHFFFAOYSA-N 254.332 3.743 30 40 CHEB C=CCOc1ccccc1CNc1ccc(OC)cc1 6320105 YYEMLGJPMYLCJW-UHFFFAOYSA-N 269.344 3.872 30 40 CHEB N#Cc1ccc(CN2[C@H]3CC[C@H]2CC(=C2CC2)C3)c(F)c1 1776008751 OWRRWEAIPJQNMB-IRXDYDNUSA-N 282.362 3.915 30 40 CHEB Cn1cc(/C=N/NCc2ccc(Cl)cc2)c2ccccc21 10118859 AUWDXUCRGFPXKC-RGVLZGJSSA-N 297.789 3.955 30 40 CHEB C/C(=N\N(C)c1ccccc1)C1=C(O)CC(C)(C)CC1=O 102624435 ZCGLEGKLCQSRRW-LDADJPATSA-N 286.375 3.700 30 40 CHEB N#Cc1c(O)nc(-c2ccccc2)nc1-c1ccc(F)cc1 15923880 LLMSUJXULUWKCE-UHFFFAOYSA-N 291.285 3.527 30 40 CHEB N#CCc1ccc(NCc2csc(C3CC3)n2)cc1 97049494 CCRKDDWRCSTVEG-UHFFFAOYSA-N 269.373 3.699 30 40 CHEB C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@@H](O)CC[C@H]12 90650291 IUFOPOQNYKRRML-PTIUUAQKSA-N 286.415 3.799 30 40 CHEB CCOc1ccc(C=Nc2ccc(C#N)cc2)cc1 254304645 YFZISFITJTVAET-UHFFFAOYSA-N 250.301 3.708 30 40 CHEB C[C@H]1CC(=O)C=C(Nc2ccccc2Br)C1 5586999 RDQSPFDYPQPHMZ-SECBINFHSA-N 280.165 3.744 30 40 CHEB CCCCCCCCC/C=C(/CC(=O)O)C(=O)O 1758038 XMNQOFCTLYALPR-BENRWUELSA-N 256.342 3.613 30 40 CHEB Cc1ccccc1N/N=C1/Sc2ccccc2C1=O 100913174 OZBQXRUPNMIPQE-BMRADRMJSA-N 268.341 3.709 30 40 CHEB CCCc1nc(NCc2ccco2)c(C#N)c2c1CCCC2 20589030 VXSJUSBFQCZDGK-UHFFFAOYSA-N 295.386 3.990 30 40 CHEB CN(C)c1ccc(/C=N/c2cc([N+](=O)[O-])ccc2F)cc1 357974 RDDSTCFXQFHPHN-LICLKQGHSA-N 287.294 3.551 30 40 CHEB Cc1ccc(CN(C(=O)c2cccc(C#N)c2)C2CC2)cc1 25292806 ZBNBQYIZYJZCHS-UHFFFAOYSA-N 290.366 3.672 30 40 CHEB N#Cc1ccc(CN2CCC[C@H]2c2ccccc2)cc1 57473852 XJHFWPNTTVUXDW-SFHVURJKSA-N 262.356 3.895 30 40 CHEB Cc1ccc(NCC(=O)Nc2ccccc2C#N)c(Cl)c1 5938976 KVDCUECCVUBQIF-UHFFFAOYSA-N 299.761 3.571 30 40 CHEB C[C@H]1CCc2ccccc2N1Cc1ccc(C#N)cc1 15303967 CPAVSIMDGBOXFC-AWEZNQCLSA-N 262.356 3.900 30 40 CHEB CC(C)(C#N)NC(=O)CCCc1csc2ccccc12 95410137 ZVOSVZBUGLAZLU-UHFFFAOYSA-N 286.400 3.642 30 40 CHEB N#CCCSc1ccccc1NC(=O)c1ccccc1 95953583 JRSQRFNOPQBFKJ-UHFFFAOYSA-N 282.368 3.945 30 40 CHEB N#Cc1cc2c(nc1S)CC[C@H](c1ccccc1)C2 68812748 HYCRABJLNHOJTQ-LBPRGKRZSA-N 266.369 3.514 30 40 CHEB N#Cc1c(Cl)nsc1-c1ccc(Cl)cc1 36460530 XQLJQRRNDITPRG-UHFFFAOYSA-N 255.129 3.989 30 40 CHEB CCCCCCCC1=Nc2ccccc2C(=O)[C@@H]1O 100056700 IRNQEHWHRAZAPL-MRXNPFEDSA-N 259.349 3.677 30 40 CHEB in-vitro Cc1cs/c(=N\N=C2CCCCC2)n1Cc1ccco1 12570839 BUNXLLQYGTZADP-ICFOKQHNSA-N 289.404 3.720 30 40 CHEB N#Cc1cccc(C(=O)N2CCC[C@@H]2c2ccsc2)c1 36397941 GJUKZQRHGHDIBD-OAHLLOKOSA-N 282.368 3.597 30 40 CHEB Cc1ccc(C)c(/N=C/c2ccc([N+](=O)[O-])cc2)c1 273814 UPNBNWVLXAHCNJ-MHWRWJLKSA-N 254.289 3.962 30 40 CHEB C=CCc1cc(/C=N/c2ccco2)cc(OCC)c1O 59249959 VZMDUALKHXQDFG-GZTJUZNOSA-N 271.316 3.863 30 40 CHEB C=CCCn1ccc(-c2cccc(-c3cnccn3)c2)n1 23543543 GBOCGSLXFJNHRV-UHFFFAOYSA-N 276.343 3.583 30 40 CHEB N#Cc1c(-c2ccc(Oc3ccccc3)cc2)c[nH]c1N 38490554 BMCRLJVEFBZFJC-UHFFFAOYSA-N 275.311 3.928 30 40 CHEB in-vitro C[C@@H](C#N)Sc1nc(-c2ccco2)nc2ccccc12 14095273 HCJKSVWHSHXBKJ-JTQLQIEISA-N 281.340 3.894 30 40 CHEB Cc1occc1-c1nnc(SCc2ccc(C#N)cc2)o1 7195496 DVTNPUNIKOJTLY-UHFFFAOYSA-N 297.339 3.802 30 40 CHEB CCOc1ccc(/C=N/OC(=O)c2ccc(C)cc2)cc1 43929 HQODILPEVCHRRV-LDADJPATSA-N 283.327 3.585 30 40 CHEB C=CCn1c2ccc(OC)cc2c2nc3ccccc3nc21 5516549 UVGHUFLOXDQJGR-UHFFFAOYSA-N 289.338 3.932 30 40 CHEB CC(/C=N\N=C1/C(=O)Nc2ccccc21)=C\c1ccccc1 5663107 ZTPSJMXRTKMSCQ-KCVQHHRGSA-N 289.338 3.517 30 40 CHEB Cc1nc2c(o1)C(=O)c1ccccc1/C2=N/c1ccccc1 18031638 UPEHKUQHXSSQQA-HKWRFOASSA-N 288.306 3.697 30 40 CHEB COc1ccc2c(c1)C(=O)C[C@@H]1[C@@](C)(C#N)CCC[C@]21C 1641260 OGYLAELZNRMFJC-KZNAEPCWSA-N 283.371 3.869 30 40 CHEB O=C1/C(=C(\O)C(F)(F)F)CC/C1=C\c1ccc(O)cc1 110131311 GDSUOAUVBTZWIQ-CYAIPPBNSA-N 284.233 3.513 30 40 CHEB N#Cc1c(CN2CCCc3ccccc32)cn2ccccc12 12554065 KSHLXAZGLHZLBT-UHFFFAOYSA-N 287.366 3.764 30 40 CHEB COc1ccc([C@@H](C)NCc2ccc(C#N)cc2)cc1F 35019014 ZSURATYIOFTEON-GFCCVEGCSA-N 284.334 3.557 30 40 CHEB Cc1cc(C)c(O)c(C(=O)/C=C/c2cccs2)c1 4368339 HQLLRZXKGRCDAT-AATRIKPKSA-N 258.342 3.967 30 40 CHEB C=CCOc1cccc(/C=N/Nc2ccccc2)c1 408586404 BREYMJHHGJJHQM-GHRIWEEISA-N 252.317 3.697 30 40 CHEB CCCCCn1nc(C2CCCCC2)c(C#N)c1N 225835958 BRPJBTLWSMLNJK-UHFFFAOYSA-N 260.385 3.575 30 40 CHEB CC[C@H](C)Oc1ccc(NC(=O)C(C)(C)C)c(C#N)c1 225785607 FIFVZXOKCXAVHD-NSHDSACASA-N 274.364 3.720 30 40 CHEB Cc1cccc(C(=O)Oc2c(C)cc(C#N)cc2C)c1 256052676 OGSQGPAUUPZGCA-UHFFFAOYSA-N 265.312 3.703 30 40 CHEB N#Cc1ccccc1C(=O)C(F)(F)C(F)(F)C(F)(F)F 575361415 COMLAWLWDZEHRW-UHFFFAOYSA-N 299.145 3.574 30 40 CHEB Fc1c(C(F)(F)F)ccc2[nH]c(C(F)(F)F)nc12 258839609 WDHMTKUAJARUEJ-UHFFFAOYSA-N 272.123 3.740 30 40 CHEB CCc1ccc(/C=C/C(=O)c2ccccc(NC)c2=O)cc1 7089654 YTTZEMIZKISWCH-OUKQBFOZSA-N 293.366 3.547 30 40 CHEB C=C(C)CN[C@H](C)c1ccc(NC(=O)c2ccncc2)cc1 96491769 YBUHHGZFNXVZSQ-CQSZACIVSA-N 295.386 3.561 30 40 CHEB C=CCn1c(C#N)cc(N)c1Sc1ccc(Cl)cc1 225888877 PPHCIRSUXAJYFL-UHFFFAOYSA-N 289.791 3.933 30 40 CHEB O=C(/C=C/Nc1ccccc1Br)C(F)(F)F 96032349 AKHNWWMBECUQCJ-AATRIKPKSA-N 294.070 3.506 30 40 CHEB C[C@H]1Cc2cc(C(=O)/C=C/c3ccccc3)ccc2O1 4027516 DPPSBECEYJCNCQ-XOVSCCBYSA-N 264.324 3.906 30 40 CHEB biogenic O=[N+]([O-])c1ccc(C#Cc2ccc(Cl)cc2)cc1 16400525 MWHMVTCMNDGOEO-UHFFFAOYSA-N 257.676 3.648 30 40 CHEB CCCCCCCNC(=O)/C=C/c1ccc(OC)cc1 2765503 XLMWJMBUELFYRW-JLHYYAGUSA-N 275.392 3.795 30 40 CHEB O=C(O)c1ccc(N/N=C2/CCCc3ccccc32)cc1 12311764 LTXUYSIXYLDICF-MNDPQUGUSA-N 280.327 3.537 30 40 CHEB C=CCN(CC=C)C(=O)[C@H](C)Oc1ccc2ccccc2c1 27974728 ODJYKVKESLEBPS-HNNXBMFYSA-N 295.382 3.808 30 40 CHEB CCCCn1c([C@H](C)OCCC#N)nc2ccccc21 27792434 MWBCVHXURUDAGX-ZDUSSCGKSA-N 271.364 3.828 30 40 CHEB C=C(C)COc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O 5187572 UVPROKMIGSPEGH-MFOYZWKCSA-N 293.322 3.653 30 40 CHEB C=CCNC(=O)NC1(c2ccc(Cl)cc2)CCCC1 72270882 OKJRQZKHZUDHIZ-UHFFFAOYSA-N 278.783 3.595 30 40 CHEB C=CCCC(=O)Nc1cccc(Br)c1C 72318916 JAZYTWIYDSJMEY-UHFFFAOYSA-N 268.154 3.662 30 40 CHEB C=CC[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C 72481973 NDKBWYQICXGZDZ-AWEZNQCLSA-N 261.365 3.699 30 40 CHEB CC(C)c1ccc([C@@H](OC[C@@H]2CO2)C(F)(F)F)cc1 95096046 FTHDJDLLFDZAGL-QWHCGFSZSA-N 274.282 3.829 30 40 CHEB Cc1cc(N/N=C/c2cccnc2)nc2c(C)cccc12 5006918 DHLAUMKTALKEAZ-YBFXNURJSA-N 276.343 3.693 30 40 CHEB CCN(CC)[P+](C)([C@H]1CCCCC1=O)N(CC)CC 5446104 IJRFLUQQMIIKSH-HNNXBMFYSA-N 287.408 3.659 30 40 CHEB C/C(=C\C(=O)c1ccc(Cl)cc1Cl)N(C)C 100914567 JTQOEJJFBNCVPV-SOFGYWHQSA-N 258.148 3.642 30 40 CHEB Cc1c(C(=O)OCc2ccc(C#N)cc2)oc2ccccc12 3556191 XSHXHTJQUCQKTQ-UHFFFAOYSA-N 291.306 3.970 30 40 CHEB N#CCSc1nc2ccccc2c(=O)n1C1CCCCC1 2970106 HHGZEKBJUOPIHK-UHFFFAOYSA-N 299.399 3.517 30 40 CHEB CCCCCNc1nc(C)c2c(c1C#N)CC(C)(C)OC2 20842182 GFBAKYSXTYQCBS-UHFFFAOYSA-N 287.407 3.715 30 40 CHEB CN(C)c1nc(-c2cccs2)cc(C(F)(F)F)c1C#N 20458571 BPQKYSXGXIFVQQ-UHFFFAOYSA-N 297.305 3.767 30 40 CHEB CC(C)(C)OC(=O)N1CCC2(CCC(C#N)CC2)CC1 72120013 MZPKZVLAVUVOPO-UHFFFAOYSA-N 278.396 3.717 30 40 CHEB Cc1ccccc1SCC(=O)N[C@](C)(C#N)C(C)(C)C 95997543 AOVHXRIEPKDCQV-MRXNPFEDSA-N 290.432 3.532 30 40 CHEB Cc1cc(/C=C2/Cc3ccccc3C2=O)cc(C)c1O 89587275 OPDMUVSTUVIHEE-DHDCSXOGSA-N 264.324 3.831 30 40 CHEB C#CCOc1ccc(CNc2ccccc2)cc1Cl 409116906 MQNCKCFVPBLANN-UHFFFAOYSA-N 271.747 3.964 30 40 CHEB N#CCC[C@H](C#N)CN1CC[C@@H](CSc2ccccc2)C1 195531527 VIHBOLJUFLYDEF-HZPDHXFCSA-N 299.443 3.544 30 40 CHEB CC(C)(C)c1nc(Cl)c(Br)cc1C#N 96510674 SKLISNZMGYNYPQ-UHFFFAOYSA-N 273.561 3.667 30 40 CHEB N#Cc1ccc(Nc2cccc(Br)c2)c(N)c1 35674578 KPBLEPNARCLVKY-UHFFFAOYSA-N 288.148 3.647 30 40 CHEB c1cc(C23CC4CC(CC(C4)C2)C3)ccc1OC[C@H]1CO1 3913905 UBQNMQHSQADGKR-ZSWVUIPGSA-N 284.399 3.932 30 40 CHEB Cc1cc2ncn(Cc3cc(C#N)ccc3F)c2cc1C 19804787 GJJGJZODRBQLDW-UHFFFAOYSA-N 279.318 3.712 30 40 CHEB Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1 37497093 KVIAMVRFDYLMOG-UHFFFAOYSA-N 291.166 3.567 30 40 CHEB CCCCCCCCOC(=O)[C@H](O)c1ccccc1 1874408 PKGWAKBVSCEUMO-OAHLLOKOSA-N 264.365 3.624 30 40 CHEB Cc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)o1 2692993 NPBMLANEZSPABT-UHFFFAOYSA-N 298.338 3.716 30 40 CHEB CCN(Cc1noc(C(C)C)n1)[C@@H](C)c1ccc(C#N)cc1 53610290 FZFPGHMQWMAVRI-ZDUSSCGKSA-N 298.390 3.648 30 40 CHEB O=C(O)c1ccc(-n2cccc2/C=N/c2ccccc2)cc1 409221994 APANZVAKTKJDSZ-CPNJWEJPSA-N 290.322 3.926 30 40 CHEB C=C(C)C1(O)[C@H]2CC[C@@H]1c1c(F)c(F)c(F)c(F)c12 45071214 HUOBNADKIFJEDA-IOETWPSPSA-N 272.241 3.525 30 40 CHEB CC[C@@](C)(O)C#Cc1ccc(-c2ccccc2)cc1 95632808 IDHMIECTTXOJGG-GOSISDBHSA-N 250.341 3.866 30 40 CHEB CCc1ccc(C#C[C@](C)(O)c2ccccc2)cc1 95632179 XTGUNQFMVQBSTO-SFHVURJKSA-N 250.341 3.508 30 40 CHEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/Nc1ccccc1C(=O)O 13405125 HQZFNBAHDOKMNO-XDJPHSJXSA-N 299.370 3.706 30 40 CHEB Cc1cccc2c1c1ccc3c(c1n2C)C(=O)C=CC3=O 1629569 HYPOPXGVJOVIPH-UHFFFAOYSA-N 275.307 3.575 30 40 CHEB N#Cc1ccccc1OCCCCOc1ccccc1C#N 1716014 ZXBDRIKNFZWZPW-UHFFFAOYSA-N 292.338 3.668 30 40 CHEB N#Cc1ccsc1NC(=O)CSCc1cccs1 32893481 KJZCYLCOLAZZQJ-UHFFFAOYSA-N 294.426 3.553 30 40 CHEB Cc1[nH]c2ccc(C(=O)Nc3sccc3C#N)cc2c1C 6668875 HUSMDSRYOXGLEH-UHFFFAOYSA-N 295.367 3.970 30 40 CHEB N#Cc1ccc(NC(=O)c2ccc(F)c(F)c2)cc1Cl 15541939 CVHXKRXWODHTQP-UHFFFAOYSA-N 292.672 3.742 30 40 CHEB Fc1cc(/C=N/Nc2ccccc2)ccc1N1CCCC1 409100618 QTNRTZPVTNWQFX-CPNJWEJPSA-N 283.350 3.872 30 40 CHEB C=CCCCCCCCCCN1CCN(C)CC1 139501480 VQZOWWPEPPXQAE-UHFFFAOYSA-N 252.446 3.541 30 40 CHEB COc1ccc(OC)c(C(=O)/C=C/Nc2cccc(C)c2)c1 44843352 IBAUQYDQGXJAPQ-MDZDMXLPSA-N 297.354 3.821 30 40 CHEB CCCCOc1c(Br)cc(OC)cc1C#N 225288593 YEYWCVBXWQRZSE-UHFFFAOYSA-N 284.153 3.508 30 40 CHEB C/N=C(/NCc1csc(C(C)(C)C)n1)c1cccs1 57991435 USIFABFDHRFDGA-UHFFFAOYSA-N 293.461 3.668 30 40 CHEB COc1ccc(C(=O)/C=C\c2cccs2)c(OC)c1 33374237 AVXJZBXDALNTAB-VURMDHGXSA-N 274.341 3.661 30 40 CHEB CC(C)(C#N)c1ccc(NC(=O)c2cccs2)cc1 25438246 YPLZUMYJRMTZAE-UHFFFAOYSA-N 270.357 3.802 30 40 CHEB C=CCNC(=O)N[C@@H](C)c1ccc(Cl)c(Cl)c1 26518060 NOFSUNDPPCSFEV-QMMMGPOBSA-N 273.163 3.540 30 40 CHEB CCCCCCCC[n+]1cccc(C(=O)N(CC)CC)c1 8691080 NOJCQTRCRFIKDS-UHFFFAOYSA-N 291.459 3.817 30 40 CHEB C[C@@H](C#N)Sc1nnc(Nc2ccccc2Cl)s1 9154201 IWLSZOJNGIBWOF-ZETCQYMHSA-N 296.808 3.939 30 40 CHEB C=CCOc1c(Cl)cc(CNCC(C)C)cc1OC 6375939 OZYCMSMOXWYFLD-UHFFFAOYSA-N 283.799 3.659 30 40 CHEB COc1ccc([C@H]2CCCN2Cc2ccccc2C#N)cc1 12760947 HDFQMPFTMBMEMI-LJQANCHMSA-N 292.382 3.904 30 40 CHEB Cc1ccc(NC(=O)CO/N=C/c2ccccc2C)c(C)c1 5406335 DXMZOWYRUHSKJC-YBFXNURJSA-N 296.370 3.601 30 40 CHEB CCOC(=O)c1ccccc1C(=O)/C=C/c1ccccc1 575361645 BCHZDGDIIFDEAU-OUKQBFOZSA-N 280.323 3.759 30 40 CHEB CC(C)(C)[C@@]1([C@@H]2O[C@H]2c2ccc(Cl)cc2)CO1 500801 NTXHEYMUPOIYSN-SCRDCRAPSA-N 252.741 3.595 30 40 CHEB CC(C)C1=CC(=Nc2nccs2)C=C(C(C)C)C1=O 4697067 NIDONPKKIQGLHJ-UHFFFAOYSA-N 274.389 3.963 30 40 CHEB C=CCNC(=O)CSC(c1ccccc1)c1ccccc1 45964122 YYSHCHWLZNNGIT-UHFFFAOYSA-N 297.423 3.811 30 40 CHEB CCOc1ccccc1/C=N/NCc1ccccc1Cl 8811277 JUXONWQMWAQATN-XDHOZWIPSA-N 288.778 3.862 30 40 CHEB C=CCOc1ccc(NC(=O)C2(C)CCCC2)cc1 225946032 BAILQSOBTKZYBX-UHFFFAOYSA-N 259.349 3.770 30 40 CHEB C=C(C)CSc1nc2cc(Br)c(C)nc2[nH]1 2443711 NLAHYMGQRZQKQK-UHFFFAOYSA-N 298.209 3.697 30 40 CHEB CCOc1ccccc1/C=N/c1cccc([N+](=O)[O-])c1 65610 VJXOIVWDAJNLQB-LFIBNONCSA-N 270.288 3.744 30 40 CHEB N#Cc1c(/N=C/c2ccccc2O)sc2c1CCCC2 295788 BWIYCJPFVIVKTG-VCHYOVAHSA-N 282.368 3.955 30 40 CHEB N#Cc1cc([N+](=O)[O-])ccc1/C=C\c1ccccc1 4701320 FJMVKIWLOOMXEB-SREVYHEPSA-N 250.257 3.637 30 40 CHEB CCCCOc1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1 5158081 PGFVBKSWRRRYTC-LDADJPATSA-N 298.390 3.718 30 40 CHEB CSc1ccccc1NC(=O)c1ccc(C#N)cc1 5443583 MYIQNRHFDHPWFL-UHFFFAOYSA-N 268.341 3.532 30 40 CHEB C=CCOc1cccc(NC(=O)c2ccccc2OC)c1 14783748 KYLPCGQEXIYKMY-UHFFFAOYSA-N 283.327 3.512 30 40 CHEB O=[N+]([O-])c1cc(/C=N/c2ccccc2)ccc1Cl 18136804 UZRNGXCNFJBATO-OQLLNIDSSA-N 260.680 3.999 30 40 CHEB CC1=C/C(=N/NC(=S)Nc2cc(C)ccc2C)CC1 21742890 PZGSMRKQVBEKJV-GHRIWEEISA-N 273.405 3.686 30 40 CHEB O=C(/C=C/c1ccccn1)c1cccc(Br)c1 34103228 QYFPNDWQLRMKMD-BQYQJAHWSA-N 288.144 3.740 30 40 CHEB CCCOc1ccccc1/C=N/Nc1ccc([N+](=O)[O-])cc1 59503013 RMZNRCXNHRWTBQ-SFQUDFHCSA-N 299.330 3.830 30 40 CHEB COc1ccc(C)cc1N/C=C/C(=O)c1ccccc1 409062175 PABIRIORRPFXFP-ZHACJKMWSA-N 267.328 3.812 30 40 CHEB C=CC[C@@H](c1ccccc1)N(C(C)=O)c1ccco1 355880 KWAXAMVLUTXYKN-HNNXBMFYSA-N 255.317 3.950 30 40 CHEB CCCCCCCNC(=O)c1ccc(Cl)cc1[N+](=O)[O-] 2081491 MGZLEMDLUJFYAX-UHFFFAOYSA-N 298.770 3.948 30 40 CHEB O=C(O)COc1ccc(/C=N/c2ccccc2)cc1Cl 59678845 SMRKZCWMIWOETF-RQZCQDPDSA-N 289.718 3.554 30 40 CHEB Cc1ccc(NC(=O)/C=C2\C(=O)[C@@]3(C)CC[C@H]2C3(C)C)cc1 100362773 SJAXRTFNCRLXAP-LAVRXKQUSA-N 297.398 3.885 30 40 CHEB Fc1ccc(/C=N/NC2=Nc3cccc4cccc2c34)cc1 6438305 JWPZSFIEQDPLJW-RGVLZGJSSA-N 289.313 3.994 30 40 CHEB C=CCO[C@H](C)C(=O)N1CCCC2(CCCCCC2)C1 83888788 WPJOSUZDGZSOFD-OAHLLOKOSA-N 279.424 3.541 30 40 CHEB O=C1/C(=C/c2ccccc2[N+](=O)[O-])Sc2ccccc21 16449014 CXKLLLPQMSFRKN-ZROIWOOFSA-N 283.308 3.924 30 40 CHEB Cc1ccc(N/N=C2\Sc3ccccc3C2=O)cc1 100719153 YFMADDFFVFAOSW-ICFOKQHNSA-N 268.341 3.709 30 40 CHEB CN(C(=O)c1ccc(C#N)cc1)[C@H]1CCCc2ccccc21 23151904 ILRYIRJIPOEENV-SFHVURJKSA-N 290.366 3.708 30 40 CHEB CNc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N 20385930 IQSUMGYMCFDAJM-UHFFFAOYSA-N 277.249 3.681 30 40 CHEB Cc1cc2c(n1-c1ccc(C#N)cc1)CC(C)(C)CC2=O 2512865 YIYVUIJDSIIQEP-UHFFFAOYSA-N 278.355 3.813 30 40 CHEB N#Cc1ccsc1NC(=O)Cc1cccc2ccccc12 2692899 SGXPXUMVKUFTCC-UHFFFAOYSA-N 292.363 3.954 30 40 CHEB CC1(C)C[C@H]2C[C@@](C)(CN2[C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)C1 100986935 HFOLWPKRSIHQKV-MRTZCLBCSA-N 276.424 3.516 30 40 CHEB N#CCn1c(SCc2ccc(F)cc2)nc2ccccc21 4082558 LXRNJBLOAMOLHI-UHFFFAOYSA-N 297.358 3.991 30 40 CHEB C=CCCCCCC[C@@H](O)CNCc1ccccc1 26897891 VEWDZLYJJKAWMZ-QGZVFWFLSA-N 261.409 3.664 30 40 CHEB C#Cc1cccc(NCc2c(C)nn(CCC)c2C)c1 97146809 DXQJNTFMDWSMOV-UHFFFAOYSA-N 267.376 3.503 30 40 CHEB CN(C)/C=C\C(=O)c1ccc(-c2ccccc2)c(F)c1 210307744 NDFSJPDKGCMCOA-KHPPLWFESA-N 269.319 3.751 30 40 CHEB CCOc1cccc(/C=N/c2cccc(OC)c2)c1O 5273513 XSOHLGXOGREWJY-GZTJUZNOSA-N 271.316 3.550 30 40 CHEB N#Cc1ccc(/C=N\C23CC4CC(CC(C4)C2)C3)cc1 104283599 WDYDSKBVZWCQLT-NDENLUEZSA-N 264.372 3.946 30 40 CHEB N#C[C@H](C(=O)CCc1cccc(Cl)c1)c1ccccn1 41492090 NEXWFDCMJYJWBC-AWEZNQCLSA-N 284.746 3.544 30 40 CHEB COc1cccc(C(=O)/C=C/c2cccc(C)c2)c1 57437949 LTCNZVQXBFFXBD-MDZDMXLPSA-N 252.313 3.900 30 40 CHEB C[C@H](Nc1cccc2[nH]ncc12)c1cccc(C#N)c1 37784012 IJEFNBAFYKVMCX-NSHDSACASA-N 262.316 3.608 30 40 CHEB C(=N/Cc1ccccc1)\c1ccc(N2CCCC2)cc1 408961356 RYCLTKRRSSITSA-XDJHFCHBSA-N 264.372 3.906 30 40 CHEB C#Cc1cccc(NC(=O)c2ccccc2SC)c1 12873082 XJSXAXPBQKMNDT-UHFFFAOYSA-N 267.353 3.642 30 40 CHEB C[C@@H](SCc1ccccc1)C(=O)[C@@H](C#N)c1ccccn1 49457623 ZNLFUSAAFYIHOS-HIFRSBDPSA-N 296.395 3.580 30 40 CHEB Cc1nc(SCCCCC#N)c2ccccc2n1 6850901 HXYYYOGECHBZOF-UHFFFAOYSA-N 257.362 3.724 30 40 CHEB Cc1cc(C(=O)O)ccc1N/C=C/C(=O)c1ccc(F)cc1 409171574 AAISVIRNZBKDIS-CMDGGOBGSA-N 299.301 3.641 30 40 CHEB CCOc1cc(/C=N/c2oc(C)c(C)c2C#N)ccc1OC 408919242 VEOXWPIPTCOURG-VXLYETTFSA-N 298.342 3.926 30 40 CHEB C=CCn1cc2c3c(cccc31)[C@@H]1C[C@@H](C)CN(C)[C@H]1C2 5392916 HWYDWBITVCBTOG-SKDZVZGDSA-N 280.415 3.807 30 40 CHEB C[C@@H](CN(C)C)/C(=N\Nc1ccccc1)c1ccccc1 5888772 RMPPQJZJKQZJHT-LZICOFPGSA-N 281.403 3.701 30 40 CHEB C=C(C)C(=O)c1ccc(Br)c(Cl)c1 169186881 LZBJDGVYDUTIKJ-UHFFFAOYSA-N 259.530 3.861 30 40 CHEB CCSc1ccccc1C(=O)Nc1sccc1C#N 5240797 GOXHLAAQUPSDOR-UHFFFAOYSA-N 288.397 3.984 30 40 CHEB CC1(C)CC(=O)C=C(Sc2nc3ccccc3[nH]2)C1 161107 UDHBYKMPTZQDCO-UHFFFAOYSA-N 272.373 3.928 30 40 CHEB COc1ccc(C)cc1[C@@H](C)NCc1cccc(C#N)c1 11094982 WTKADXCACWQXHJ-CQSZACIVSA-N 280.371 3.726 30 40 CHEB N#Cc1cccc(OCCCCOc2ccccc2)c1 1749594 LYCNWYZGYJVVQG-UHFFFAOYSA-N 267.328 3.796 30 40 CHEB Ic1ccc(/N=C/c2ccco2)cc1 354636 UOSJBQOMEFRLTR-MDWZMJQESA-N 297.095 3.635 30 40 CHEB CCCOc1c(Br)cc(C#N)cc1OCC 2767675 DYLJGKVIJNMLOP-UHFFFAOYSA-N 284.153 3.508 30 40 CHEB C=CCN1C(=O)c2ccccc2N[C@H]1c1sccc1C 23986644 UAFMIQBCBUAPPN-OAHLLOKOSA-N 284.384 3.809 30 40 CHEB Cc1ccc(NC(=S)N/N=C2\CCCC[C@@H]2C)cc1 13683591 OZBSRQUCTJBHSD-KNEMVRMJSA-N 275.421 3.848 30 40 CHEB COc1cccc(F)c1C(=O)/C=C/c1ccc(C#N)cc1 76042556 VGPWKLMRSWOSPX-MDZDMXLPSA-N 281.286 3.602 30 40 CHEB COc1ccc(C(=O)/C=C/c2sccc2C)cc1 71976935 WMWPWGAAJBYNNI-BQYQJAHWSA-N 258.342 3.961 30 40 CHEB CCc1sc(NC(=O)CC#N)nc1-c1ccc(C)cc1C 72333507 ZCUFVWHYVVSCGF-UHFFFAOYSA-N 299.399 3.842 30 40 CHEB Cc1ccc(OCCC(=O)Nc2cccc(C#N)c2)cc1C 12926144 JYHGOODLECVLNP-UHFFFAOYSA-N 294.354 3.583 30 40 CHEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\Nc1ccc(O)cc1 13403939 FRYPDLCTHZRSFU-DYZPHHRXSA-N 271.360 3.713 30 40 CHEB CC(C)/N=C(\c1ccccc1)N(O)c1ccccc1 16929388 KSYIJXRYOLGDOA-WUKNDPDISA-N 254.333 3.737 30 40 CHEB CN(C)c1ccc(/C=C2/CCc3ccccc3C2=O)cc1 16957409 OZRILDJFQSECBV-SSZFMOIBSA-N 277.367 3.965 30 40 CHEB C#Cc1cccc(NC(=O)NC(Cl)=C(Cl)Cl)c1 159423 NDPHIFHYXJTCKK-UHFFFAOYSA-N 289.549 3.632 30 40 CHEB Cc1ccc(CCC(=O)c2ccc(C#N)cc2)c(C)c1 2517480 IDNRXCAAHAFCSV-UHFFFAOYSA-N 263.340 3.991 30 40 CHEB Cc1ccc(N=C2C=C(Cl)C(=O)C(Cl)=C2)cc1 4263235 KVWNLDWDICWFIA-UHFFFAOYSA-N 266.127 3.896 30 40 CHEB Cc1cc(C)nc(N/N=C/c2ccc(Cl)c(Cl)c2)n1 5158034 HAAFTKBUUJUAPN-FRKPEAEDSA-N 295.173 3.846 30 40 CHEB CCc1c(C)sc(NC(=O)c2ccc(F)cc2)c1C#N 6122899 KBQIWWDCHBGEKY-UHFFFAOYSA-N 288.347 3.882 30 40 CHEB Cc1cccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c1 6234358 UKMFVDSEMIBFEN-BJMVGYQFSA-N 267.284 3.799 30 40 CHEB O=C(O)c1ccc(/C=C/C(=O)c2ccccc2Cl)cc1 6495660 AZAFTCVEBQSLDE-JXMROGBWSA-N 286.714 3.934 30 40 CHEB C/C(=N\Nc1ccccc1C(F)(F)F)c1ccccn1 7786925 BTNFXJQZNJHJRY-VXLYETTFSA-N 279.265 3.937 30 40 CHEB Cc1sc(NC(=O)Cc2cccc(F)c2)c(C#N)c1C 13019508 XZLUCYNFJHFRHA-UHFFFAOYSA-N 288.347 3.557 30 40 CHEB COc1ccc(/C=N\c2ccc(/C=C\C(=O)O)cc2)cc1 17354021 UIELBEHBZKVMEI-DPPOFUENSA-N 281.311 3.544 30 40 CHEB CCOC(C/N=C/c1cccc2ccccc12)OCC 18061190 PNNLTOOCLSPWTE-LDADJPATSA-N 271.360 3.658 30 40 CHEB N#C[C@H](c1ccccc1O)N1CCCC[C@@H]1c1cccnc1 20112723 IDQFGKVZIKXFRS-IAGOWNOFSA-N 293.370 3.579 30 40 CHEB biogenic COc1cccc(/N=C/c2ccc(N3CCCC3)o2)c1 59138580 VJFRJQOZPMNZBR-SFQUDFHCSA-N 270.332 3.639 30 40 CHEB Cc1cc(/C=C/C(=O)c2scnc2C)cc(C)c1O 71800058 CTERKKPOBBJQNG-SNAWJCMRSA-N 273.357 3.670 30 40 CHEB N#Cc1cccc(C(=O)N2CCC(c3cccs3)CC2)c1 75157010 NXBOSHHUGXGOLA-UHFFFAOYSA-N 296.395 3.640 30 40 CHEB N#CCC(=O)c1cccn1-c1cccc(C(F)(F)F)c1 85396835 PRIKZBJEMZYODR-UHFFFAOYSA-N 278.233 3.592 30 40 CHEB CC/C(Cl)=N\OC(=O)Nc1cccc(Cl)c1 100157236 PHNMDUPGVSEIAM-NTEUORMPSA-N 261.108 3.851 30 40 CHEB Cc1ccc(C(=O)/C=C\Nc2ccccc2O)cc1 100763280 VMWLDTROZUFXDI-KHPPLWFESA-N 253.301 3.509 30 40 CHEB Cc1sc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)c(C#N)c1C 102589050 XYCZSXUTWDRPHM-SDDRHHMPSA-N 274.389 3.611 30 40 CHEB C=CCN(Cc1ccccc1)[C@H]1CCC[C@@]1(O)C(=C)C 226086380 GDXFQHGXAXSNGL-ZWKOTPCHSA-N 271.404 3.534 30 40 CHEB Cc1ccccc1/N=C\c1ccc(N2CCOCC2)c(F)c1 409129648 VJWYZOFNKMNYNJ-MOSHPQCFSA-N 298.361 3.721 30 40 CHEB C/C(=C\C(=O)c1ccc(C)o1)NCc1ccc(F)cc1 409341170 DBTTXEVONJDBRT-PKNBQFBNSA-N 273.307 3.603 30 40 CHEB CCCOc1ccc(/C=N/c2c(C)n[nH]c2C)cc1OC 101549993 APXXUKKGNXOUNC-LICLKQGHSA-N 287.363 3.575 30 40 CHEB CC(C)(C)C(=O)/C=C/Nc1cccc(Br)c1 409085623 CEHRGWXOPQDKJM-BQYQJAHWSA-N 282.181 3.990 30 40 CHEB Cc1cc(/C=N\c2cccc(O)c2)c(C)n1-c1ccccn1 409241338 RIQYVLGNDGRFQQ-NDENLUEZSA-N 291.354 3.945 30 40 CHEB C=CCc1cc(C(=O)N[C@H](C)c2ccccc2)ccc1OC 218653746 XTSFETFPNGDEMA-CQSZACIVSA-N 295.382 3.915 30 40 CHEB CCc1ccc(/C=C2/Oc3cc(O)ccc3C2=O)cc1 33324162 LJRYGGAANNKAPA-CXUHLZMHSA-N 266.296 3.571 30 40 CHEB CC[C@@H](NCc1ccc(F)c(C#N)c1)c1c(C)noc1C 97111170 PGZPMEVTIMSNBA-OAHLLOKOSA-N 287.338 3.543 30 40 CHEB COc1ccc(/C=N/c2oc(C)c(C)c2C#N)cc1 276389 SXPQVMVBUHWRSR-RQZCQDPDSA-N 254.289 3.527 30 40 CHEB Cc1ccccc1/[N+]([O-])=C/c1ccc(OC(F)F)cc1 78949 UXSUAYLAXNTLJF-ZDLGFXPLSA-N 277.270 3.857 30 40 CHEB CCOc1ccc(/C=N\N=C/c2ccc(OCC)cc2)cc1 16981050 WKZGXABQISQTKD-AXPXABNXSA-N 296.370 3.937 30 40 CHEB COc1ccc([C@H]2O[C@]23CCCc2ccccc2C3=O)cc1 163840 KYGUEYJZWFNSCG-MOPGFXCFSA-N 294.350 3.725 30 40 CHEB CN(C)c1ccc(C(=O)/C=C/c2ccc(C#N)cc2)cc1 5127859 QFUATAZEPSXBFN-KPKJPENVSA-N 276.339 3.520 30 40 CHEB N#Cc1c(N)[nH]c2ccc(Sc3ccccc3)cc12 1592871 LHNIUFUSFGYJEO-UHFFFAOYSA-N 265.341 3.773 30 40 CHEB CC(=O)N(C)c1ccc(/N=C/c2c[nH]c3ccccc23)cc1 297848 QVKUSNVIRHKJET-YBFXNURJSA-N 291.354 3.901 30 40 CHEB N#Cc1cccc(/N=C(\N)c2cc(Cl)cc(Cl)c2)c1 20404789 JTIUZRSPSPPYDG-UHFFFAOYSA-N 290.153 3.902 30 40 CHEB O/N=C1/CCC=CCC[C@H]1Sc1nc2ccccc2[nH]1 100965893 CGFHGPOGYLPSGF-KGOVYCMYSA-N 287.388 3.984 30 40 CHEB CCOC(=O)[C@]12CC=C[C@@H](CCC1)/C2=N/Nc1ccccc1 104098576 OHLMIAORJFYYLA-YYXUXFIQSA-N 298.386 3.764 30 40 CHEB C=CCn1c(C)cs/c1=N/c1ccc(Cl)cc1 103456394 ZREVMYISDDSOKX-FYWRMAATSA-N 264.781 3.930 30 40 CHEB CC1CCN(C(=O)c2cc(Cl)c(C#N)c(Cl)c2)CC1 59842987 GDJFHSJUKLWHEO-UHFFFAOYSA-N 297.185 3.737 30 40 CHEB CCn1cccc1/C=N/c1ccc(Cl)c(C(=O)OC)c1 408940700 VHYSSVADLDVELM-LICLKQGHSA-N 290.750 3.699 30 40 CHEB CN(C)c1ccc(C(=O)/C=C/c2c[nH]nc2C(C)(C)C)cc1 60529282 IFPXQZGHCDVLNW-DHZHZOJOSA-N 297.402 3.669 30 40 CHEB C=CCSc1nnc(Cc2ccccc2)n1CCC 409098808 QLGCIEXTKYJRCG-UHFFFAOYSA-N 273.405 3.557 30 40 CHEB O=C(/C=C/c1cccc2c1OCO2)c1ccc(Cl)cc1 40139513 ZTCIEKFXSXQJGY-RMKNXTFCSA-N 286.714 3.965 30 40 CHEB c1ccc2c(OC[C@@H]3CO3)c3ccccc3cc2c1 80498407 LIWWKPYFIKMMOY-AWEZNQCLSA-N 250.297 3.771 30 40 CHEB CC(C)c1ccc([C@@H](OC[C@H]2CO2)C(F)(F)F)cc1 95096048 FTHDJDLLFDZAGL-CHWSQXEVSA-N 274.282 3.829 30 40 CHEB O=C1/C(=C/c2ccccc2)Oc2ccc(Cl)cc21 1633600 CPBANXAQQGJCHB-ZSOIEALJSA-N 256.688 3.956 30 40 CHEB C=CCCC(=O)N[C@@H](c1ccsc1)c1cccs1 618256159 OJTVGROHNRVWPJ-AWEZNQCLSA-N 277.414 3.981 30 40 CHEB N#C[C@H]1Sc2ccccc2N1C(=O)Oc1ccccc1 1611455 LLSJEBGGEPFEKV-CQSZACIVSA-N 282.324 3.647 30 40 CHEB CCCCCCCNCC(=O)Nc1c(C)cccc1C 1684132 LUFMGORQPVYYQJ-UHFFFAOYSA-N 276.424 3.802 30 40 CHEB Fc1ccc2[nH]c3c(c2c1)/C(=N\N1CCCCC1)CCC3 103082117 FEFBTLJZXKGYHX-SILNSSARSA-N 285.366 3.833 30 40 CHEB CCCCN(CCCC)CC(=O)[C@H](C#N)c1ccccc1 28114568 JMFMPDPPCCCADT-QGZVFWFLSA-N 286.419 3.765 30 40 CHEB CC(C)CO/N=C1/C(=O)N(c2ccccc2)c2ccccc21 1387560 FGXQFIURZIYOOE-HTXNQAPBSA-N 294.354 3.742 30 40 CHEB N#Cc1cccnc1NCCOc1ccc2ccccc2c1 26708426 NRQWXTDFTQSRCH-UHFFFAOYSA-N 289.338 3.597 30 40 CHEB N#Cc1ccc(NC(=O)C2CCCCC2)cc1Cl 7804193 LPWNHXNMYPKVRZ-UHFFFAOYSA-N 262.740 3.730 30 40 CHEB c1ccc2c(c1)CC/C2=N/Nc1ccc2ccccc2n1 14358940 GVNCMATTZFKUDL-JZJYNLBNSA-N 273.339 3.997 30 40 CHEB O=C(C[n+]1cccc2ccccc21)c1cccc(Cl)c1 4652925 LPZOGNHVXZKOCL-UHFFFAOYSA-N 282.750 3.664 30 40 CHEB C=CCc1ccccc1OCc1nc(C)cc(Cl)n1 217395616 YHSHQQOPXFHDDL-UHFFFAOYSA-N 274.751 3.746 30 40 CHEB Cc1ccc(N2C[C@@H](O)CS/C2=N\c2ccccc2)cc1 16977574 IRCWLAMWDHOEGQ-OTZFSBHDSA-N 298.411 3.597 30 40 CHEB CC(=O)c1cccc(/N=C/c2ccc([N+](=O)[O-])s2)c1 48973 FSJQOQXXKBMRBY-RIYZIHGNSA-N 274.301 3.610 30 40 CHEB CCCCCCCCC[C@H]1OC[C@@H](COCC)O1 1676086 MLLVLMAYMFVOSY-CABCVRRESA-N 258.402 3.905 30 40 CHEB C=CCOc1cccc(NC(=O)Cc2ccccc2F)c1 55722858 MRXUSUQESQZOFT-UHFFFAOYSA-N 285.318 3.572 30 40 CHEB CC1(C)C[C@@H]2C[C@@](C)(CN2CC#Cc2ccccc2)C1 1295880 NJURUNKDWIPDJB-IEBWSBKVSA-N 267.416 3.939 30 40 CHEB biogenic c1ccc(-c2ncn(C[C@H]3CO3)c2-c2ccccc2)cc1 37866030 DGBJXAUJNTXGJB-INIZCTEOSA-N 276.339 3.616 30 40 CHEB Clc1ccccc1/C=N/C[C@@H]1COc2ccccc2O1 17889209 MRCAECHJWCINNN-AGZSBTIMSA-N 287.746 3.599 30 40 CHEB CCN(C(=O)c1ccc(C#N)cc1)c1ccccc1C 19433136 ZUZVUZZTGNIVAN-UHFFFAOYSA-N 264.328 3.533 30 40 CHEB C=CCOc1ccc(C(=O)N(C)Cc2cccs2)cc1 71800158 JXTQYGAFARGJCO-UHFFFAOYSA-N 287.384 3.585 30 40 CHEB C[C@H]1Cc2ccccc2N1Cc1cc(C#N)cs1 95456981 GJWBUKPRVISMJQ-NSHDSACASA-N 254.358 3.571 30 40 CHEB COc1cc(CNc2ccc(C#N)cc2)c2c(c1)C[C@H](C)O2 95456993 PEXUCCSAXIFIFM-LBPRGKRZSA-N 294.354 3.502 30 40 CHEB C#CCCCCNC(=O)Nc1cc(-c2ncco2)ccc1C 89335727 ZLMSUEIZWKYJFM-UHFFFAOYSA-N 297.358 3.575 30 40 CHEB N#Cc1cccc2c(NC(=O)c3ccccc3)cccc12 3845645 PHHRIVAUDVQIFC-UHFFFAOYSA-N 272.307 3.964 30 40 CHEB biogenic O/N=C\c1cc(Cl)c(OCc2cccnc2)c(Cl)c1 216846930 PTXUKMCQNMTJIC-IDUWFGFVSA-N 297.141 3.776 30 40 CHEB CCOc1ccccc1/C=C/C(=O)c1ccc(OC)cc1 32128255 YXCZJHXAKSQQIX-JLHYYAGUSA-N 282.339 3.990 30 40 CHEB Cc1ccc2c(c1)/C(=N/Nc1ccc(C(C)C)cc1)C(=O)N2 223723548 XLDDCRBKEMBDFY-UHFFFAOYSA-N 293.370 3.887 30 40 CHEB C[N+](C)(CC#Cc1ccccc1)C/C=C\c1ccccc1 5008235 DBOPZWINWPIMON-DHDCSXOGSA-N 276.403 3.828 30 40 CHEB CCOc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1 4141130 BPTOTKGOZHNMFL-LFIBNONCSA-N 270.288 3.744 30 40 CHEB Cc1cccc(C)c1NC(=S)N(CCC#N)C(C)C 6491130 RRXZOIZWNKMPRQ-UHFFFAOYSA-N 275.421 3.624 30 40 CHEB O/N=C/c1ccc(-c2ccccc2Br)o1 549941 UEXUUNIWRDDEPZ-NTUHNPAUSA-N 266.094 3.517 30 40 CHEB COc1cc2c(C)c(C)[nH]c2cc1N/C(C)=C/C(C)=O 1428528 KTYPZAVQNXSARC-RMKNXTFCSA-N 272.348 3.698 30 40 CHEB N#Cc1ccc(N=[N+]=[N-])cc1[S@@](=O)Cc1ccccc1 15240198 AKCFZMFUGCUXMT-HXUWFJFHSA-N 282.328 3.808 30 40 CHEB CCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1 44699426 QYWVEFPUVMRRCU-CPNJWEJPSA-N 288.313 3.575 30 40 CHEB in-vitro CC(C)(C#N)CCCn1ccnc1-c1cccs1 87608862 NIJWEHXVJICTSM-UHFFFAOYSA-N 259.378 3.942 30 40 CHEB N#CCCN(C(=O)c1ccc(Cl)cc1)c1ccccc1 12020419 XZHQLJKDRHAAIK-UHFFFAOYSA-N 284.746 3.900 30 40 CHEB Cc1ccc(Nc2ccc(C#N)cc2[N+](=O)[O-])cc1C 5687528 KOVZRUFVNUWZPZ-UHFFFAOYSA-N 267.288 3.827 30 40 CHEB C/C(=N\NC(=S)Nc1ccc(C)cc1)c1ccccc1 96228 XWTUGDXMCIPNKR-QGOAFFKASA-N 283.400 3.706 30 40 CHEB CCCCCCCOC(=O)c1ccc(OC)cc1 1584053 OEYMSYGFUQPUKZ-UHFFFAOYSA-N 250.338 3.822 30 40 CHEB CC(C)CCC[C@H](C)NC(=O)c1cccc(C#N)c1 22512167 ZUVVNCPREQYBHL-ZDUSSCGKSA-N 258.365 3.503 30 40 CHEB C=CCOc1cccc(NC(=O)Nc2cccc(OC)c2)c1 56516907 VMSQVYJUQHEDKO-UHFFFAOYSA-N 298.342 3.904 30 40 CHEB CCc1ccccc1N/N=C1/Sc2ccccc2C1=O 408719439 DNDVQIUMTJFWRK-FBMGVBCBSA-N 282.368 3.963 30 40 CHEB Fc1ccc2c(c1)/C(=N/Nc1ccccn1)CCS2 6549106 TVBVWQBKHMVVAE-SFQUDFHCSA-N 273.336 3.533 30 40 CHEB O=C(/C=C1/Nc2ccccc2N=C1O)c1ccc(F)cc1 15220781 UIXFWJVCVKBYOF-NTEUORMPSA-N 282.274 3.606 30 40 CHEB CCCOc1ccc2ccccc2c1/C=C1/C(=O)ON=C1C 408940389 NZHDIJCWFZCIHI-RVDMUPIBSA-N 295.338 3.945 30 40 CHEB Cc1nc(CSc2nc3c(cc2C#N)CCCC3)oc1C 98129628 OSHQCGLPKXDQGG-UHFFFAOYSA-N 299.399 3.729 30 40 CHEB Cn1c(CCCC#N)nc2cc(Cl)c(Cl)cc21 225294990 DMAIKLVFKFOVCK-UHFFFAOYSA-N 268.147 3.726 30 40 CHEB N#CCc1ccc(NC(=O)c2cccc(Cl)c2)cc1 9514773 SRXOIDZLTOKRCS-UHFFFAOYSA-N 270.719 3.658 30 40 CHEB Cc1cc(C)c(C#N)c(SCc2ccccc2C(=O)O)n1 278547 VPYRBGYTRXAJLJ-UHFFFAOYSA-N 298.367 3.561 30 40 CHEB CC/C(=N\Nc1nncc2ccccc12)c1ccc(F)cc1 7985451 KKUPAQXIWRJBGX-CAPFRKAQSA-N 294.333 3.995 30 40 CHEB N#Cc1c(C#N)c(-c2ccccc2)n(Cc2ccccc2)c1N 1647964 MPUZNXZBEBNBMX-UHFFFAOYSA-N 298.349 3.529 30 40 CHEB COC(=O)[C@H](/N=C/c1ccccc1Cl)c1ccccc1 100911941 RYXXVFBQCQBMLY-CLXYIWAZSA-N 287.746 3.673 30 40 CHEB C[C@H](Sc1ccccc1)C(=O)Nc1sccc1C#N 12599211 IEMNMBXHBPGSNT-JTQLQIEISA-N 288.397 3.739 30 40 CHEB C=CCN(CC=C)C(=O)c1nc(-c2ccco2)sc1C 69323482 UOVURXAGGZWXKE-UHFFFAOYSA-N 288.372 3.526 30 40 CHEB CN(Cc1ccccc1)/C(=N/O)c1cccc(Cl)c1 13143518 DEPBBQIBGDIDMB-BMRADRMJSA-N 274.751 3.608 30 40 CHEB CCn1c(C)cc(/C=N\c2ccc(OC)cc2)c1C 409109078 XMBYVFKHHJYYQZ-BOPFTXTBSA-N 256.349 3.884 30 40 CHEB COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N\N)CC[C@H]12 251862049 SOXXAISJFSZAOS-QIXFRFBISA-N 298.430 3.866 30 40 CHEB Cc1ccc(S(=O)(=O)OC[C@H](C)c2ccccc2)cc1 98175183 LWODUZBQQRSKOF-AWEZNQCLSA-N 290.384 3.504 30 40 CHEB C=C(Br)Cc1ccc(Cl)cc1OC 1848444282 WLPVNRAGOOLSMV-UHFFFAOYSA-N 261.546 3.800 30 40 CHEB CCOc1cc(/C=C2\Cc3ccccc3C2=O)ccc1OC 3506175 BFMOQKHOTOSHFZ-XNTDXEJSSA-N 294.350 3.916 30 40 CHEB CN/N=C1\CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 5369403 SBVFQTNRIXLYNI-WXPJTRQKSA-N 298.430 3.824 30 40 CHEB N#CC1(c2ccccc2)CCN(c2ccncc2Cl)CC1 2086869118 UUIZPFZYCYEEIW-UHFFFAOYSA-N 297.789 3.797 30 40 CHEB C=C[C@@H](c1ccccc1)c1cc2c(cc1OC)OCO2 6403865 RZMZDKJSCCQYNY-ZDUSSCGKSA-N 268.312 3.742 30 40 CHEB Oc1c(Cl)cc(Cl)cc1/C=N\N=C\c1ccco1 104098919 RVHIWLKGFPLUOB-NFKAIRTRSA-N 283.114 3.745 30 40 CHEB C=C(C)Cc1cc(C)cc(-n2nc3ccccc3n2)c1O 71973314 HLTVXJZFIFRXDB-UHFFFAOYSA-N 279.343 3.553 30 40 CHEB C=C(C)CNC(=S)NC12CC3C[C@@](C)(C1)C[C@@](C)(C3)C2 100980728 TXKQVYJNEXFXFK-JCUPBUFNSA-N 292.492 3.776 30 40 CHEB C/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1 13478387 MCJIXNUKGJCWRD-QGOAFFKASA-N 283.400 3.706 30 40 CHEB CCOC(=O)c1[nH]c(C)c(/C(C)=N/Nc2ccccc2)c1C 4877851 AVMTVTRNGPDQPW-CPNJWEJPSA-N 299.374 3.644 30 40 CHEB Cc1n[nH]c2c1[C@@H](C)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18197827 NQFWDQMXEDUHLS-PSASIEDQSA-N 299.399 3.709 30 40 CHEB C[C@H](CC#N)NC(=O)Nc1ccc(-c2ccccc2)cc1 97163229 BQBYHNVNJFBQSZ-CYBMUJFWSA-N 279.343 3.777 30 40 CHEB Cc1nc(CSCc2ccc(C#N)cc2)cs1 78555820 OANWMLHXTWGLAH-UHFFFAOYSA-N 260.387 3.757 30 40 CHEB CCCCCCCCCCNCCCC(=O)OC 97972914 CEUCCELHZGZNKR-UHFFFAOYSA-N 257.418 3.670 30 40 CHEB in-vitro C=CCNc1ncc(-c2ccco2)c(-c2ccco2)n1 12253441 KZQSBIARAYZINE-UHFFFAOYSA-N 267.288 3.595 30 40 CHEB N#C[C@@](CCc1ccccc1)(c1ccccc1)c1cnccn1 15769102 WORRCQSKDYSZCX-FQEVSTJZSA-N 299.377 3.919 30 40 CHEB CCCC[N+](CCCC)(CCCC)CC(=O)OCC 4428362 YKONGCDSRSGUSY-UHFFFAOYSA-N 272.453 3.767 30 40 CHEB Cc1ccc2[nH]c(S[C@@H]3/C(=N\O)[C@H]4CC[C@H]3C4)nc2c1 100965084 HQXBQWFDZCXEJQ-CGJGQVFRSA-N 287.388 3.592 30 40 CHEB N#Cc1ccccc1CO/N=C/c1cccc(Cl)c1 408595910 XTDFOJGPDMAKTB-VCHYOVAHSA-N 270.719 3.762 30 40 CHEB COc1cccc(/N=C/c2cc(Cl)ccc2O)c1 4113502 KVODPSWVCAVADT-CXUHLZMHSA-N 261.708 3.805 30 40 CHEB COc1cccc(C(=O)/C=C/Nc2ccccc2OC)c1 5175291 HCYSMJSLCCLULP-ZHACJKMWSA-N 283.327 3.512 30 40 CHEB Nc1ccc(NC2=CC(=O)C[C@H](c3ccccc3)C2)cc1 5224605 YLFLJDSQDWIXTH-CQSZACIVSA-N 278.355 3.711 30 40 CHEB C=CCn1c(C)cc(C(=O)Cn2cnc3ccccc32)c1C 6651408 ICJDVPZPZIIHEO-UHFFFAOYSA-N 293.370 3.524 30 40 CHEB O=C(/C=C/c1c(Cl)nc2sccn12)c1ccccc1 6628307 WNWLHTZTDJRTCP-VOTSOKGWSA-N 288.759 3.945 30 40 CHEB C=CCn1c(-c2ccc(C)cc2)cnc1SCC#N 44085261 IIGYIRGBXBUESL-UHFFFAOYSA-N 269.373 3.660 30 40 CHEB N#Cc1cn(C(=O)/C=C/c2ccccc2)c2ccccc12 226362231 NACZJDJTACSEOX-ZHACJKMWSA-N 272.307 3.867 30 40 CHEB CCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O 85341071 VEDJQIBXAVLFEU-UHFFFAOYSA-N 266.337 3.533 30 40 CHEB biogenic,in-vitro C=CCn1c(-c2cc3ccccc3o2)n[nH]c1=S 5817019 MDGXAVBJFYFPGC-UHFFFAOYSA-N 257.318 3.540 30 40 CHEB N#Cc1c(F)cccc1C(=O)/C=C/c1ccccc1 575361769 KVMMUSKWHUWPLS-MDZDMXLPSA-N 251.260 3.593 30 40 CHEB N#Cc1ccc(F)c(CN2CC[C@H](c3ccccc3)C2)c1 50266863 NIPBBVSQXMDQTE-INIZCTEOSA-N 280.346 3.687 30 40 CHEB CCN(CC)c1ccc(/C=N\Nc2nc(C)cs2)cc1 31829235 AMMCMHHZEFUZMX-YBEGLDIGSA-N 288.420 3.744 30 40 CHEB ON=C1C[C@@H](c2ccccc2)N[C@H](c2ccccc2)C1 4963738 WCYGKEJTAGNKLH-IRXDYDNUSA-N 266.344 3.683 30 40 CHEB O[C@H]1[C@@H]2CCC[C@@H]1[C@H](c1ccccc1)[C@]13CCCC[C@]21O3 100742297 DNEOQBWZOLXNQO-BPCAWRKVSA-N 284.399 3.643 30 40 CHEB C=CCn1c(SCc2ccccn2)nc2ccccc21 48340706 RNCCRNVNZCVTPA-UHFFFAOYSA-N 281.384 3.910 30 40 CHEB Cc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)o1 409203035 VRYDYXJTDPSKLQ-TVSYJCFYSA-N 292.404 3.677 30 40 CHEB N#Cc1c(CSc2nccs2)cn2ccccc12 64661464 PDHWRYCVAJPTFM-UHFFFAOYSA-N 271.370 3.560 30 40 CHEB O=[N+]([O-])c1ccc(/N=C(\Cl)c2ccccc2)cc1 16981130 PEZJNNBCAMVUHV-SQFISAMPSA-N 260.680 3.912 30 40 CHEB CSc1nc(Cl)c(C#N)c(Nc2ccc(C)cc2)n1 166803 HMLHYJAGBSELHY-UHFFFAOYSA-N 290.779 3.776 30 40 CHEB CCCCCC1COC(c2ccc(C#N)cc2)OC1 2565420 SSXIKUCDZOQOKB-UHFFFAOYSA-N 259.349 3.800 30 40 CHEB CCc1ccc(C(=O)/C=C\Nc2ccc3c(c2)OCO3)cc1 100582997 FLNZKXMOEDRFBY-KTKRTIGZSA-N 295.338 3.786 30 40 CHEB O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1N1CCC(Cc2ccccc2)CC1 100971137 GIXGRJSQBBRWLF-AISWSIPASA-N 298.430 3.570 30 40 CHEB COc1ccc(F)cc1C(=O)/C=C/c1cccc(C#N)c1 23609588 YWNRICTUXCNJOF-FNORWQNLSA-N 281.286 3.602 30 40 CHEB O/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 20437077 MAOLWMOVMYZMQJ-FRKPEAEDSA-N 255.195 3.774 30 40 CHEB N#Cc1ccc(CN2C(=O)c3cccc4cccc2c34)cc1 3361101 FYMZCNSTAFPHGO-UHFFFAOYSA-N 284.318 3.872 30 40 CHEB Cc1ccccc1N/N=C/c1c(C)nc2scc(C)n12 5072326 GBUUYZRNLLXQIS-LZYBPNLTSA-N 284.388 3.767 30 40 CHEB C#CCOc1ccc(CNc2ccc(C)cc2)cc1OC 409112995 GCIPLSYRLDTYIW-UHFFFAOYSA-N 281.355 3.628 30 40 CHEB CN(C)c1ccc(/C=C/C(=O)[C@H]2C[C@@H](CC#N)C2(C)C)cc1 4478057 MABQUJOTXRTTCV-KHWCHDCRSA-N 296.414 3.911 30 40 CHEB C=C[C@H](Oc1ccc(C=O)cc1OC)c1ccccc1 4743595 RRESLEIPSAWQKX-HNNXBMFYSA-N 268.312 3.814 30 40 CHEB COc1ccc(/C=N/c2ccc(/C=C/C(=O)O)cc2)cc1 17004724 UIELBEHBZKVMEI-INVULMLHSA-N 281.311 3.544 30 40 CHEB in-vitro CCCn1c(C#N)cc(N)c1Cc1cccc(Cl)c1 225851547 QLOJXCFHQVRWKJ-UHFFFAOYSA-N 273.767 3.596 30 40 CHEB C#Cc1cccc(NC(=O)c2ccc(-c3cnco3)cc2)c1 47623890 PIGWOZAIKQWCKD-UHFFFAOYSA-N 288.306 3.575 30 40 CHEB CCCC[C@H](CC)[C@@H](O)C#Cc1cc(F)ccc1OC 95633648 SYIQANMRVMWVGL-BBRMVZONSA-N 278.367 3.763 30 40 CHEB N#CCc1cccc(Br)c1C(F)(F)F 261507680 LCLAPHLQYQZFAZ-UHFFFAOYSA-N 264.044 3.534 30 40 CHEB COc1ccc([C@H]2C[C@@H]2/C(=N/O)c2ccccc2)cc1 13142431 SVZRWBOWZMYECF-ILCIMCFISA-N 267.328 3.677 30 40 CHEB N#Cc1ccccc1COc1cnc(-c2ccccc2)nc1 31785198 IOJNLMAPJLAHHY-UHFFFAOYSA-N 287.322 3.594 30 40 CHEB COc1ccc(Br)cc1/C=N/c1ccccn1 224378 WWSRHZTZWVNKHL-CXUHLZMHSA-N 291.148 3.603 30 40 CHEB C=CCNC(=S)N(Cc1ccccc1)c1ccccc1 6295791 SNTPHRHGVMPWBN-UHFFFAOYSA-N 282.412 3.754 30 40 CHEB CC(=O)C/C(C)=N\c1cccc(/N=C(\C)CC(C)=O)c1 104107014 KTHNFIGMSOICNJ-MJZABRMRSA-N 272.348 3.830 30 40 CHEB CCOC(=O)[C@]12CC=C[C@@H](CCC1)/C2=N\Nc1ccccc1 104098573 OHLMIAORJFYYLA-LZXOOWFCSA-N 298.386 3.764 30 40 CHEB N#Cc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1 3432000 CDPCMQWQXKYULR-UHFFFAOYSA-N 289.693 3.708 30 40 CHEB CC(=O)/C=C/c1ccc(OCc2ccc(C#N)cc2)cc1 685937577 KSTGENFHXUXSIU-NSCUHMNNSA-N 277.323 3.739 30 40 CHEB CC(C)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1 5138435 WLOUUOGRUBGLOQ-RQZCQDPDSA-N 284.319 3.559 30 40 CHEB COc1cc(C)cc(C(=O)/C=C\c2ccccc2)c1O 17314473 YDTZQVNVCMFHSQ-HJWRWDBZSA-N 268.312 3.605 30 40 CHEB CCN(CC)c1ccc(C=C2C(=O)c3ccccc3C2=O)o1 6757801 JTSLNJFHTZTXMT-UHFFFAOYSA-N 295.338 3.588 30 40 CHEB CCO[C@H](C)c1nc(COc2cccc(C#N)c2)cs1 71914892 JYZXTCKZHQHLFK-LLVKDONJSA-N 288.372 3.691 30 40 CHEB CC1(C)Oc2ccccc2[C@@H]2O[C@](C)(C#N)CC[C@H]21 102804126 OCCKPAXCEIDZSF-INWMFGNUSA-N 257.333 3.608 30 40 CHEB Cc1nc2c(Br)cccc2c(Cl)c1C#N 94968046 GGASPUZKAMTYGR-UHFFFAOYSA-N 281.540 3.831 30 40 CHEB CC1=NOC(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1 100100142 OZCTZEQRPXUHPT-MDWZMJQESA-N 287.702 3.916 30 40 CHEB N/C(=N\Cc1ccco1)SC/C=C/c1ccccc1 11166090 JLRMHLLBDUIQDD-VMPITWQZSA-N 272.373 3.541 30 40 CHEB C=CCN(C(=S)NCc1ccccc1)c1ccccc1 6335125 CPXJNVOLPRYUHO-UHFFFAOYSA-N 282.412 3.754 30 40 CHEB Cc1c(/C=N/c2ccccc2O)c2ccccc2n1C 59248294 AOJCAVGHHLZEQJ-WOJGMQOQSA-N 264.328 3.943 30 40 CHEB Cc1cccc(C)c1/N=C/c1cc([N+](=O)[O-])ccc1O 2065324 WCCXIUFTQLFKKU-CXUHLZMHSA-N 270.288 3.668 30 40 CHEB N#CCCCCC(=O)c1ccc(C(F)(F)F)cc1 2392919 UEGQWUAFHTVABM-UHFFFAOYSA-N 255.239 3.972 30 40 CHEB C[C@@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc(F)cc1 8050835 XJPNYVOCWODNNX-SNVBAGLBSA-N 285.278 3.779 30 40 CHEB CC1(C)CCC[C@@]2(C)C1=C(O)C(=O)c1cc(O)c(O)cc12 38304118 MLGLJFWISHCOAE-QGZVFWFLSA-N 288.343 3.574 30 40 CHEB biogenic,in-vitro N#Cc1ccc(N=[N+]=[N-])cc1[S@](=O)Cc1ccccc1 15240201 AKCFZMFUGCUXMT-FQEVSTJZSA-N 282.328 3.808 30 40 CHEB CN(C)CCc1ccc(NCC(C)(C)CCC#N)cc1 95428873 YUEXJBXHUZSKPK-UHFFFAOYSA-N 273.424 3.533 30 40 CHEB CC(C)(C)[C@@H](C#N)NC(=O)c1cc2cc(F)ccc2s1 85431961 QKYZAIVDXOQACM-CYBMUJFWSA-N 290.363 3.708 30 40 CHEB N#Cc1cc(C=O)ccc1OC[C@@H]1C[C@H]1c1ccccc1 575423157 KPOQTOFAWPNLPX-IRXDYDNUSA-N 277.323 3.553 30 40 CHEB N#Cc1ccc(NC(=O)Nc2ccccc2)cc1Cl 16489601 SKWDUZGQFYUENW-UHFFFAOYSA-N 271.707 3.856 30 40 CHEB CCCCCCCCCCSC[C@@H](N)C(=O)OCC 104203014 FNEQFXSVXDLGJT-CQSZACIVSA-N 289.485 3.751 30 40 CHEB CC(=O)Nc1ccc(Cl)cc1/C(=N/O)c1ccccc1 5378523 JOHSOJVZULJSBT-OBGWFSINSA-N 288.734 3.525 30 40 CHEB CC(C)/N=C(\Nc1ccnn1C(C)C)c1ccccc1 13016782 FSICAALNTQUDBH-UHFFFAOYSA-N 270.380 3.731 30 40 CHEB in-vitro C[C@H](Nc1nc2ccccc2o1)c1ccc(C#N)cc1 32923543 YVWAUPAVMZSVPV-NSHDSACASA-N 263.300 3.873 30 40 CHEB COc1ccc(/N=C/N(C)c2ccc(OC)cc2)cc1 100970483 OOPWZBCUTGCVLE-SFQUDFHCSA-N 270.332 3.500 30 40 CHEB Cc1ccsc1C=C1C(=O)c2ccccc2C1=O 122067 DGJMRTAIJBODEK-UHFFFAOYSA-N 254.310 3.519 30 40 CHEB N#C[C@H](c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 6512685 ITIBRNGRTMJAEN-CQSZACIVSA-N 272.691 3.904 30 40 CHEB C#CCOc1ccc(CNc2ccc(C)cc2)cc1 8412052 POJWDBHCXVSDPW-UHFFFAOYSA-N 251.329 3.619 30 40 CHEB CC(=O)c1ccc(/N=C/c2cc(C)n(C)c2C)cc1 100207743 SWFRULWZEOEHBP-LICLKQGHSA-N 254.333 3.595 30 40 CHEB C=CCN(CC=C)C(=O)[C@@H](C)Oc1ccc2ccccc2c1 27974725 ODJYKVKESLEBPS-OAHLLOKOSA-N 295.382 3.808 30 40 CHEB CCCCCCCC(=O)c1ccc(OC)cc1O 100934563 LJNRHNJWQPIRGA-UHFFFAOYSA-N 250.338 3.944 30 40 CHEB N#Cc1cc(N)ccc1Nc1cccc(Br)c1 20135105 JXJGKAALZHMRSX-UHFFFAOYSA-N 288.148 3.647 30 40 CHEB C=CCOc1ccccc1CNc1ccc2c(c1)OCO2 3423895 NNCCMYWFHRZVAS-UHFFFAOYSA-N 283.327 3.592 30 40 CHEB C=CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S 14160562 JLFXHSVZYUCRRR-FLIBITNWSA-N 295.816 3.727 30 40 CHEB Cc1cc(C#N)cc(C)c1OC(=O)c1ccccc1F 256049879 BVOJPKOKUVACCU-UHFFFAOYSA-N 269.275 3.533 30 40 CHEB O=C(/C=C/c1ccc(Br)cc1)c1ccco1 4152229 FLNKMHRHZKBOHW-VMPITWQZSA-N 277.117 3.938 30 40 CHEB CCN(CC)CC(C)(C)C(=O)/C=C\c1ccc(C)cc1 17142999 MZOXFMTXDJWLNP-SEYXRHQNSA-N 273.420 3.945 30 40 CHEB O=C(O)c1ccccc1/N=C/c1ccc(Cl)cc1 1598358 HUALPDCOTZUBOD-CXUHLZMHSA-N 259.692 3.789 30 40 CHEB C=C(C)COc1cccc(C(=O)N(C)Cc2ccccc2)c1 10372904 IGGVYMAUUKQNSS-UHFFFAOYSA-N 295.382 3.914 30 40 CHEB Cc1ccc2[nH]c(S[C@H]3/C(=N\O)[C@H]4CC[C@H]3C4)nc2c1 100965081 HQXBQWFDZCXEJQ-CVKGTYBXSA-N 287.388 3.592 30 40 CHEB N#Cc1ccc(OCc2coc(-c3ccccc3)n2)cc1 10028357 NAQVWYFLBXCLBX-UHFFFAOYSA-N 276.295 3.792 30 40 CHEB C=CCc1cc(C=O)ccc1OCc1ccccc1F 408848632 RYOUGXKHERSHQK-UHFFFAOYSA-N 270.303 3.946 30 40 CHEB Cc1noc2c1[C@@H](c1cccs1)C1=C(CCCC1=O)N2 20745045 QDMHWERSXWPYGT-CQSZACIVSA-N 286.356 3.609 30 40 CHEB COc1ccc(/C=N/Nc2ccc(Cl)cc2)cc1OC 4929213 LVMMGAGVIVZWDT-LICLKQGHSA-N 290.750 3.803 30 40 CHEB Cc1ccc(-c2nc(C)c(C(=O)/C=C/N(C)C)s2)cc1 43798948 YNKSIKCLBRHNMU-MDZDMXLPSA-N 286.400 3.685 30 40 CHEB Cc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)c(C)c1 293252 DWTNFZXPLQDVMW-MHWRWJLKSA-N 254.289 3.962 30 40 CHEB CCCCOc1ccc(C2=CC(=O)[C@@H](C(C)=O)CC2)cc1 3194604 KWANZFMTAYBZOQ-QGZVFWFLSA-N 286.371 3.817 30 40 CHEB COc1ccc(/C=N\O)cc1OCc1ccc(Cl)cc1 11862019 PFWYWQZYZYFHPE-MFOYZWKCSA-N 291.734 3.736 30 40 CHEB CCCCCCCC[C@@]1(C(=O)OCC)OC1(C)C 1577335 BCHHBRIVSKKNSM-HNNXBMFYSA-N 256.386 3.848 30 40 CHEB N#C[C@@H]1c2ccccc2C=CN1C(=O)c1ccc(F)cc1 104458 ODULREKDLNYKAC-MRXNPFEDSA-N 278.286 3.517 30 40 CHEB CC[C@@H](NC(=O)c1ccc(C#N)cc1)c1ccc(C)cc1 7792502 HBEQEVXQQLLAMM-QGZVFWFLSA-N 278.355 3.748 30 40 CHEB N#Cc1cccc(NC(=O)c2cc(Cl)ccc2F)c1 7956108 JVNIQWMPPJJKKC-UHFFFAOYSA-N 274.682 3.603 30 40 CHEB Cc1ccc(/N=C/c2c(O)c3cc(C)ccc3[nH]c2=O)cc1 104830877 USYYTNCMPBMQPB-VXLYETTFSA-N 292.338 3.601 30 40 CHEB CN(C(=O)c1cccc(C#N)c1)[C@@H]1CCCc2ccccc21 24772062 CPDRWEXLWOWKIF-GOSISDBHSA-N 290.366 3.708 30 40 CHEB CC(C)(C)c1ccc(-c2csc(NC(=O)CC#N)n2)cc1 3887097 CISSQWUNYCOLRA-UHFFFAOYSA-N 299.399 3.960 30 40 CHEB COc1ccccc1/C=N/Nc1ncc(Cl)cc1Cl 6530371 SVGRUJBLRCBLGH-REZTVBANSA-N 296.157 3.843 30 40 CHEB N#Cc1ccc(/C=C2\CCc3ccccc3C2=O)cc1 4709477 MENDGUCJODVXAP-LFIBNONCSA-N 259.308 3.771 30 40 CHEB O=C(/C=C/c1cccc2nccnc12)c1ccccc1 72314702 IJXPCSHXWZGEMR-MDZDMXLPSA-N 260.296 3.526 30 40 CHEB N#C[C@H]1C2c3ccccc3C(c3ccccc32)[C@]1(Cl)C#N 255187130 BKDGOMXFZDSBJP-BFWZDYSYSA-N 290.753 3.918 30 40 CHEB C=CCOc1ccc(C(=O)N(C)Cc2ccccc2)cc1 14034731 YRXPURIAEIQMRN-UHFFFAOYSA-N 281.355 3.524 30 40 CHEB O=[N+]([O-])c1ccccc1N/N=C/c1cccc(Cl)c1 4178140 DTZKZEVRJYDUML-OQLLNIDSSA-N 275.695 3.694 30 40 CHEB COc1ccc([C@@H]2O[C@]23CCCc2ccccc2C3=O)cc1 163839 KYGUEYJZWFNSCG-OALUTQOASA-N 294.350 3.725 30 40 CHEB Cn1c(=S)n(/N=C/c2cccs2)c2ccccc21 529847 UXZMOIULPAWENT-NTEUORMPSA-N 273.386 3.653 30 40 CHEB C[C@@H]1C[C@@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 263600771 KJERLNHLVKUCEM-KGYMMWJESA-N 288.431 3.735 30 40 CHEB N#Cc1ccccc1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 65019 MQZKQAUTFRFIEF-RQZCQDPDSA-N 285.690 3.870 30 40 CHEB CN(C)c1ccc(/C=C\C(=O)c2cccs2)cc1 33376670 KMSYVLGJQGXZJB-YFHOEESVSA-N 257.358 3.710 30 40 CHEB N#Cc1ccc(CNc2ccc(F)cc2Cl)cc1 20315212 VKASLMFXSZOIFH-UHFFFAOYSA-N 260.699 3.963 30 40 CHEB CC[C@H](NC(=O)c1ccc(C#N)cc1)c1ccc(C)cc1 7792499 HBEQEVXQQLLAMM-KRWDZBQOSA-N 278.355 3.748 30 40 CHEB CC(C)[C@@](C)(C#N)NC(=O)c1cccc(Cl)c1Cl 32735982 HOXHEMGLCOECKP-CYBMUJFWSA-N 285.174 3.661 30 40 CHEB N#Cc1cn(CCCOc2ccccc2)c2ccccc12 2177170 AGPINAKWCPQLMO-UHFFFAOYSA-N 276.339 3.982 30 40 CHEB Cc1cc(C2=NNC3=C(C2)C(=O)C[C@H](C)C3)ccc1Cl 5362044 BGAHDUVMRXOICD-SECBINFHSA-N 288.778 3.599 30 40 CHEB Cc1[nH]c2ccccc2c1/C=N/Nc1nc2ccccc2[nH]1 5459608 WMGYROGJPCUNSD-VCHYOVAHSA-N 289.342 3.799 30 40 CHEB Cc1ccsc1/C=N/OCc1cccc([N+](=O)[O-])c1 408594675 UTRDRJQIGUEEBJ-RIYZIHGNSA-N 276.317 3.515 30 40 CHEB CCCCCCCCO[P@@](=O)(N1C[C@@H]1C)N1C[C@H]1C 301054509 XHVRLIJWXVHUKH-PUJFVZCHSA-N 288.372 3.880 30 40 CHEB Cc1ccc(C)c(/C=C/C(=O)c2ccc(N)cc2)c1 66089494 ITVOVJMPDXRNHH-JXMROGBWSA-N 251.329 3.782 30 40 CHEB CCO[C@H](C)OCC#Cc1ccc(Cl)c(Cl)c1 95633464 KXTDYXGXBGWEBV-JTQLQIEISA-N 273.159 3.744 30 40 CHEB C=CCn1c(CSCc2ccccc2)n[nH]c1=S 5817017 MUVOMIBJVNXDJO-UHFFFAOYSA-N 277.418 3.560 30 40 CHEB N#Cc1c2ccccc2c(N2CCOCC2)c2ccccc12 16525302 BFDMOZNGRWZIDY-UHFFFAOYSA-N 288.350 3.701 30 40 CHEB COc1ccc(OC)c(C(=O)/C=C/c2ccccc2F)c1 6341382 VBCCSRQXYFQLBK-VQHVLOKHSA-N 286.302 3.739 30 40 CHEB C=C(Cl)CSc1nnc(-c2ccccc2OC)o1 40457026 YEBWLGWCTQQQSU-UHFFFAOYSA-N 282.752 3.590 30 40 CHEB CC/C(C)=N/Nc1nc(C(F)(F)F)nc2ccccc12 7862190 MYUSXKVPUHPSOC-UFWORHAWSA-N 282.269 3.846 30 40 CHEB COc1cccc(/C=C/C(=O)c2ccc(OC)cc2F)c1 6897889 AJYOQNUXIAZRIF-RMKNXTFCSA-N 286.302 3.739 30 40 CHEB CCn1c(SC[C@@H](C#N)CCC#N)nc2ccccc21 8164993 DQWMEMYNYHFCSS-GFCCVEGCSA-N 284.388 3.592 30 40 CHEB CCCCCCCC[C@H](CCOC(C)=O)COC(C)=O 100298514 RMADKZFZBOYBBL-MRXNPFEDSA-N 286.412 3.870 30 40 CHEB O=C(Nc1cccc(F)c1)C(C(F)(F)F)C(F)(F)F 3157201 BKQMTAJVANEONT-UHFFFAOYSA-N 289.150 3.505 30 40 CHEB CCCCC/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 3898484 KTYJXSWYTPRVIA-GXDHUFHOSA-N 294.311 3.871 30 40 CHEB C#C[C@@]1(C)CC[C@H]2[C@H](O1)c1ccccc1OC2(C)C 3881663 XJYIHLZPVJZAOI-LXZKKBNFSA-N 256.345 3.717 30 40 CHEB N#Cc1nc(-c2ccccc2)oc1N1CCCCCC1 16742343 FPVDNLDSBBSECX-UHFFFAOYSA-N 267.332 3.594 30 40 CHEB CC(=O)c1ccc(N/C=C/C(=O)c2cccs2)cc1 409342210 ALQJFRSHZKPNHY-CMDGGOBGSA-N 271.341 3.759 30 40 CHEB N#Cc1cc(N)ccc1Nc1ccccc1OC(F)(F)F 41020550 HGJFPKIRVYIVCN-UHFFFAOYSA-N 293.248 3.783 30 40 CHEB CC(C)(C)Oc1ccc(C#CCO[C@H]2CCCCO2)cc1 95631456 QXYWJSOWLZOKRX-KRWDZBQOSA-N 288.387 3.759 30 40 CHEB CC(C)=CC(=O)c1cc(Br)ccc1F 165310262 YPMSFDQFNKMRQF-UHFFFAOYSA-N 257.102 3.737 30 40 CHEB CC1(C)Cc2ccccc2/C(=N/c2ccccc2)N1 194297 LAICBPBGQJRLLM-UHFFFAOYSA-N 250.345 3.689 30 40 CHEB Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3onc(C)c32)cc1 21660267 HDDFYHDHPONHNK-INIZCTEOSA-N 294.354 3.856 30 40 CHEB CCCOc1ccccc1/C=N/Nc1ccccc1 59503012 OCYACNGZBUIBDD-GHRIWEEISA-N 254.333 3.921 30 40 CHEB C=CCO/N=C1\c2ccccc2-c2c1c(C(C)(C)C)nn2C 33579608 YOICVWJAANQINL-HMMYKYKNSA-N 295.386 3.653 30 40 CHEB O=C(/C=C/c1csc(-c2ncccn2)n1)C1CCCCC1 48325503 WABXAVFPKBMDJK-BQYQJAHWSA-N 299.399 3.763 30 40 CHEB C/C(=N\Nc1nc2ccccc2s1)c1ccccn1 3920961 WKVJAFTUYKOSOR-LICLKQGHSA-N 268.345 3.527 30 40 CHEB CSc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1 13880612 AOZSYCFAFQYRPY-PTNGSMBKSA-N 295.363 3.753 30 40 CHEB N#Cc1cccc(C(=O)Nc2cccc3c2CCCC3)c1 15315550 ADXFGOUBGMVZRN-UHFFFAOYSA-N 276.339 3.689 30 40 CHEB COc1cccc(C(=O)/C=C/Nc2ccc(F)cc2)c1 33717860 WEJZHTBYAKWZBG-MDZDMXLPSA-N 271.291 3.643 30 40 CHEB CCCCB1OB(CCCC)OB(CCCC)O1 195751795 DQEOZNPKBKCSPK-UHFFFAOYSA-N 251.781 3.915 30 40 CHEB CCCCCCCNC(=O)c1cc(Cl)ccc1O 1689022 YFNANJGMMSELJY-UHFFFAOYSA-N 269.772 3.746 30 40 CHEB N#Cc1c(N)n(C2CCCCC2)c2nc3ccccc3nc12 492427 BTXXNGUZHZKTAY-UHFFFAOYSA-N 291.358 3.544 30 40 CHEB COc1ccc(/C=N/c2ccc(/C=C\C(=O)O)cc2)cc1 100013330 UIELBEHBZKVMEI-ROFRLSBZSA-N 281.311 3.544 30 40 CHEB O=C(C[n+]1cccc2ccc3cccnc3c21)c1ccccc1 1738559 MPVAJAFNOUSOJO-UHFFFAOYSA-N 299.353 3.558 30 40 CHEB C#CCOc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1 8570382 DDIPOPUGCJRHPF-UHFFFAOYSA-N 299.757 3.913 30 40 CHEB COc1ccc(/C=N/c2ccc3c(c2)nc(C)n3C)cc1 18212462 UUPGGGHVAXUNKF-WOJGMQOQSA-N 279.343 3.641 30 40 CHEB C=CCOc1ccc(NC(=O)Nc2ccccc2OC)cc1 225768099 YOLQLJNOEOCDBC-UHFFFAOYSA-N 298.342 3.904 30 40 CHEB N#Cc1cc(OCc2ccccc2)ccc1Br 196158407 GUFBQLZBPRBIIP-UHFFFAOYSA-N 288.144 3.900 30 40 CHEB CCCCOCC(F)(F)C(F)(F)C(F)(F)F 1083806356 LYKDBIJOBTZNQN-UHFFFAOYSA-N 256.161 3.636 30 40 CHEB C=CCOc1ccc(C(=O)N2CCCc3ccccc32)cc1 5059338 ZGIGTQPXNNXSJV-UHFFFAOYSA-N 293.366 3.844 30 40 CHEB O=C(/C=C/[C@@H]1NC=Cc2ccccc21)c1ccccc1 1718213 ZLAKNSZDPIKOFF-DVQDXYAYSA-N 261.324 3.741 30 40 CHEB C=C(Cl)Cc1ccc(Br)c(OC)c1 1848444265 NWRGNEARWMVXRH-UHFFFAOYSA-N 261.546 3.753 30 40 CHEB O=C(/C=C/c1ccccc1)c1ccc2c(c1)OCCCO2 4832888 OLJNFPBUBSDEIS-VQHVLOKHSA-N 280.323 3.744 30 40 CHEB CCOc1cc(/C=N/Nc2ccc(Cl)cc2)ccc1O 4919460 AKMIHQSFEOLNAQ-LICLKQGHSA-N 290.750 3.890 30 40 CHEB O=C(O)c1cc(N/N=C/c2ccc(F)cc2)ccc1Cl 4925426 KQKFEWVMOOTTJY-CAOOACKPSA-N 292.697 3.623 30 40 CHEB C=CCc1c(O)ccc2c(=O)cc(-c3ccccc3)oc12 96306249 YFTNRAWTEMTAMW-UHFFFAOYSA-N 278.307 3.894 30 40 CHEB Cc1cc(N/N=C/c2ccccc2O)c2ccccc2n1 5006925 SEPMVHIOIBJXRJ-WOJGMQOQSA-N 277.327 3.695 30 40 CHEB CC(=O)Oc1ccc(C(=O)/C=C/c2ccccc2)cc1 14504402 BGVNJDMVNSHNTD-KPKJPENVSA-N 266.296 3.508 30 40 CHEB CCC(=O)c1cc(F)ccc1OCc1ccccc1C#N 15551954 HGLVZOCUWHERAJ-UHFFFAOYSA-N 283.302 3.869 30 40 CHEB N#Cc1cccnc1N1CCC[C@H]1c1ccc(Cl)cc1 32779306 QIITUNPKLJUYBD-HNNXBMFYSA-N 283.762 3.948 30 40 CHEB CC(C)([C@@H](/N=C\c1ccccc1)c1ccccc1)[N+](=O)[O-] 104265290 VUWLSWFMDQPKIE-CQUHBBLWSA-N 282.343 3.902 30 40 CHEB C[C@@H]1Cc2ccccc2N1C1=CC(=O)CC(C)(C)C1 3216872 VAAORRNUAZHTSE-GFCCVEGCSA-N 255.361 3.711 30 40 CHEB C[C@@H](Nc1ccc(C#N)cn1)c1ccc(OC(F)F)cc1 44724845 FHCPUFVPQRVULG-SNVBAGLBSA-N 289.285 3.728 30 40 CHEB Cc1ccc(-c2n[nH]cc2/C=N/OCc2ccccc2)o1 10842853 GSIMHWHYPXAMOU-VCHYOVAHSA-N 281.315 3.529 30 40 CHEB COc1cccc(/C=N/Cc2ccccc2Cl)c1O 5287501 KBCPAWBAJZWROU-LICLKQGHSA-N 275.735 3.673 30 40 CHEB C#CCOc1ccc(C(=O)N2CCCC23CCCCC3)cc1 95444167 XKECUEBKOWLCNA-UHFFFAOYSA-N 297.398 3.638 30 40 CHEB N#CCCCSCc1csc([C@H]2CCCO2)n1 190989438 YUTNDPCCNUOIQZ-LLVKDONJSA-N 268.407 3.532 30 40 CHEB C=CCOc1ccc2occ(C(=O)c3ccco3)c2c1 96184065 ZPWQYZIELXWPEI-UHFFFAOYSA-N 268.268 3.822 30 40 CHEB CCCCC[C@H](O)C#Cc1ccc(Cl)c(F)c1 95633371 OMNPTIICAPPDGT-LBPRGKRZSA-N 254.732 3.772 30 40 CHEB Oc1ccccc1/C=N/c1ccc(Br)cc1 13406338 VWAMOQWOPYDCQR-OQLLNIDSSA-N 276.133 3.905 30 40 CHEB Cc1cc(C)cc(N/C(S)=N/Cc2ccncc2)c1 13684250 FONKDHZMNZCADW-UHFFFAOYSA-N 271.389 3.596 30 40 CHEB CC(C)c1ccc(/C=C/C(=O)[C@@H](C)CN(C)C)cc1 1607915 HHSNYYOFPQILIZ-ZHZWZMEUSA-N 259.393 3.590 30 40 CHEB Cc1ccc(CCC(=O)c2ccccc2C#N)c(C)c1 2517478 UYMYQJXBOSIRSY-UHFFFAOYSA-N 263.340 3.991 30 40 CHEB C[C@H]1C[C@@H]1c1ccc(CN(c2ccc(C#N)cn2)C2CC2)o1 42103225 HSQLCJHPFQYRRD-LRDDRELGSA-N 293.370 3.839 30 40 CHEB N#Cc1ccc2ccn(Cc3ccc(F)cc3)c2c1 6615271 PBRRDHUIAHSPHT-UHFFFAOYSA-N 250.276 3.700 30 40 CHEB COc1ccc2ccccc2c1/C=N/Nc1ccccn1 6789590 AMNZYWYDSFGCMQ-XDHOZWIPSA-N 277.327 3.689 30 40 CHEB Cc1cccc2c1OCC/C(=C\c1cccc(O)c1)C2=O 96988714 XIDGWQCPRUCILS-GXDHUFHOSA-N 280.323 3.749 30 40 CHEB C[C@H](NCCCC#N)c1nc(-c2ccccc2)cs1 97108992 ZAWVVZSLMLXMHR-LBPRGKRZSA-N 271.389 3.764 30 40 CHEB N#Cc1ccc(/C=C/C=C/c2ccccc2[N+](=O)[O-])nc1 195175034 IJZGVYXZGYYSQH-JGOQQPJWSA-N 277.283 3.588 30 40 CHEB N#C/C(=N/Nc1ccc(F)cc1)c1nc2ccccc2s1 5740074 FGAZMQWLYPRBPE-MOSHPQCFSA-N 296.330 3.775 30 40 CHEB C=CCNC(=O)c1sc(-c2ccccc2)cc1OCC 40145365 UEMHFTVLMXAMNO-UHFFFAOYSA-N 287.384 3.730 30 40 CHEB Cc1ccc(CCC(=O)c2ccccc2C#N)cc1C 2517634 ZZOWIAGMGHHCKQ-UHFFFAOYSA-N 263.340 3.991 30 40 CHEB CCOc1ccc(/C=N/c2ccc(NC(C)=O)cc2)cc1 587538 FIZADCZMMFJJNY-LDADJPATSA-N 282.343 3.794 30 40 CHEB N#Cc1ccc(CSc2nc3ccccc3[nH]2)cc1 12599518 JTVJMAAEVDXIRL-UHFFFAOYSA-N 265.341 3.727 30 40 CHEB N#Cc1c(S)nc2c(c1C(F)(F)F)CCc1occc1-2 4383909 VKCSJMSORULOSD-UHFFFAOYSA-N 296.273 3.619 30 40 CHEB COc1ccc(Cl)cc1/N=C/c1ccccc1O 5286881 YUHMMUNOYOZEMY-CXUHLZMHSA-N 261.708 3.805 30 40 CHEB Cc1ccc(/N=C/c2cc(C)n(C)c2C)c([N+](=O)[O-])c1 408791531 ZTEXKAIGURDDDF-CXUHLZMHSA-N 271.320 3.609 30 40 CHEB O=C(/C=C/c1ccc(OC(F)F)cc1)c1ccncc1 95351087 BIOGHONFIQDEBD-ZZXKWVIFSA-N 275.254 3.579 30 40 CHEB CC(=O)C1=C(C)OC(C)=C[C@]12Nc1cc(C)c(C)cc1O2 40546262 KUFQUENFTGBZKO-QGZVFWFLSA-N 285.343 3.601 30 40 CHEB Cc1ccccc1Cn1nc(C2CCCCC2)c(C#N)c1N 225844074 FHSQYCPTXWEFNW-UHFFFAOYSA-N 294.402 3.741 30 40 CHEB CC(C)(C)OC(=O)n1c(C2(C#N)CC2)cc2ccccc21 575628852 DJSQLIHNXAAIRU-UHFFFAOYSA-N 282.343 3.980 30 40 CHEB Cc1ccccc1[C@@H](C)Nc1ccc([N+](=O)[O-])c(C#N)c1 95972541 MSRNSVNXYVLGDU-GFCCVEGCSA-N 281.315 3.948 30 40 CHEB O=C(/C=C\c1cc2ccccc2[nH]1)c1ccccc1O 100018408 UOKYIWRBACKXHW-KTKRTIGZSA-N 263.296 3.770 30 40 CHEB C=CCNC(=O)N[C@H](c1ccccc1)c1ccc(C)c(C)c1 12982853 MYHXOTWEYIQSPB-GOSISDBHSA-N 294.398 3.878 30 40 CHEB Cc1cccc(C)c1NC1=CC(=O)C(=O)c2ccccc21 1707100 DFUVGEUZQJQNDU-UHFFFAOYSA-N 277.323 3.522 30 40 CHEB CCCCCC/C(C)=N\NS(=O)(=O)c1ccc(C)cc1 4963276 NWQGATUHYBIRBS-PEZBUJJGSA-N 296.436 3.620 30 40 CHEB Oc1ccc(Br)cc1/C=N\c1ccccc1 100457769 UBWNXKBHOIRKNG-DHDCSXOGSA-N 276.133 3.905 30 40 CHEB Nc1ccccc1NC1=CC(=O)C[C@@H](c2ccccc2)C1 13572453 FHBLFDXTCULSMB-AWEZNQCLSA-N 278.355 3.711 30 40 CHEB C=CCOc1cccc(NC(=O)CCc2ccccc2F)c1 65749435 XRJVLUNHHNWZKW-UHFFFAOYSA-N 299.345 3.962 30 40 CHEB N#Cc1cccc(Cn2ccc(-c3cccs3)n2)c1 216691945 MFVVHNFMWJDPQQ-UHFFFAOYSA-N 265.341 3.532 30 40 CHEB Cc1sc(-n2c(C)cc(C#N)c2C)c(C#N)c1C 223717805 FWVFPHQDPCFHBO-UHFFFAOYSA-N 255.346 3.516 30 40 CHEB N#Cc1cnc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1 97949907 FLNOHIGOYBQFCG-UHFFFAOYSA-N 290.113 3.626 30 40 CHEB O=C1C=C(c2ccccc2)O[C@@H](c2ccccc2)C1 1660015 FPLPGMUVTUTJBJ-QGZVFWFLSA-N 250.297 3.758 30 40 CHEB C=C(CS(=O)(=O)c1ccc(C)c(C)c1)c1ccccc1 15085321 JXQUABSWIFEXQS-UHFFFAOYSA-N 286.396 3.791 30 40 CHEB CC(=O)c1cc(C#N)c(NCc2ccc(Cl)cc2)nc1C 20219172 DHRUAPIDNGQQFP-UHFFFAOYSA-N 299.761 3.730 30 40 CHEB COc1cc(/C=N/C2CCCCC2)c(S)s1 500517 ZCDHBZSIKXUFJN-MDWZMJQESA-N 255.408 3.797 30 40 CHEB N#CCc1cccc2c(=O)cc(-c3ccccc3)oc12 1582677 NICASFMXSIRBMU-UHFFFAOYSA-N 261.280 3.526 30 40 CHEB C=CCc1cccc(/C=N/c2ccccc2O)c1O 100290608 YFCZBGFJBGKBMI-GZTJUZNOSA-N 253.301 3.577 30 40 CHEB Cc1c(C(=O)O[C@@H](C)C#N)oc2c1ccc1ccccc12 3432156 RNTQLWRKHVRWQQ-JTQLQIEISA-N 279.295 3.963 30 40 CHEB CCOc1cccc(/C=N/c2ccc(C)cc2)c1O 5286745 OGXNMINMZVBDDZ-GZTJUZNOSA-N 255.317 3.850 30 40 CHEB N#Cc1c(NC(=O)c2ccccc2)sc2c1CCCC2 135906 OKFHWMLGUMHKFC-UHFFFAOYSA-N 282.368 3.751 30 40 CHEB biogenic CC(C)c1nc2sc(C#N)c(N)c2c2c1CCCC2 95117596 BCJUIZXEWYCCCJ-UHFFFAOYSA-N 271.389 3.752 30 40 CHEB Cc1ccc(OCC(=O)n2cc(C#N)c3ccccc32)cc1 49888551 RQJRFZAMXVRHLI-UHFFFAOYSA-N 290.322 3.541 30 40 CHEB COc1ccc(/C=C/C(=O)c2cccc(NC(C)=O)c2)cc1 7743971 SUPADZNCNDBIEM-DHZHZOJOSA-N 295.338 3.550 30 40 CHEB COc1ccc(/C(C)=N/Nc2ccc(F)cc2F)c(O)c1 101760075 VOZBHFRGLKDGJB-GIJQJNRQSA-N 292.285 3.515 30 40 CHEB N#CCCN(C(=O)C1CCCCC1)c1ccccc1F 3287467 AFIYIYLHDARIEC-UHFFFAOYSA-N 274.339 3.653 30 40 CHEB Cc1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)cc1C 44842345 BCAFHHXBFXCKRM-BQYQJAHWSA-N 295.338 3.841 30 40 CHEB COc1ccc(F)c(NCC(C)(C)CCC#N)c1 95978159 CBSLVWSQBHWWIT-UHFFFAOYSA-N 250.317 3.576 30 40 CHEB C/C(=N\NCc1ccc(Cl)cc1)c1ccc(O)cc1 408711939 RMFXNKIAESPXHJ-WOJGMQOQSA-N 274.751 3.559 30 40 CHEB SCc1cn(-c2ccccc2)nc1-c1ccccc1 5533852 ROZIABXADBFHQK-UHFFFAOYSA-N 266.369 3.969 30 40 CHEB COc1cc(/C=N/O)ccc1OCc1cccc(Cl)c1 11951948 SBJBDYZMARFSFE-RQZCQDPDSA-N 291.734 3.736 30 40 CHEB CC(C)(C)c1cc(COC[C@H]2CO2)cc(C(C)(C)C)c1O 155541 GRLAJGAEYISQST-ZDUSSCGKSA-N 292.419 3.903 30 40 CHEB N#Cc1cc([N+](=O)[O-])ccc1C=Cc1ccccc1 2049241008 FJMVKIWLOOMXEB-UHFFFAOYSA-N 250.257 3.637 30 40 CHEB COc1cc(/C=C2/Sc3ccccc3C2=O)ccc1O 137322 FKOQCLIJNODUAK-OQLLNIDSSA-N 284.336 3.730 30 40 CHEB CCCCCCCCCCCN1CCNC[C@@H]1C 100413381 QIYFNYADZQKBQX-INIZCTEOSA-N 254.462 3.811 30 40 CHEB O=C1/C(=C(\O)C(F)(F)F)CC/C1=C\c1ccccc1 409342571 GJHDQTBHQTWUJF-HYTQODBISA-N 268.234 3.807 30 40 CHEB CCCC/N=C(/c1ccc(O)cc1)c1ccc(OC)cc1O 17174815 NYIZUIYLUUGKOB-HNENSFHCSA-N 299.370 3.744 30 40 CHEB COc1ccc(Cl)cc1N/C=C/C(=O)c1ccco1 527058 PLSKZDWTAPYEDH-VOTSOKGWSA-N 277.707 3.750 30 40 CHEB CCCCCCCn1cnc2sc(CC)cc2c1=O 1892819 VTDNOLWMUOJION-UHFFFAOYSA-N 278.421 3.991 30 40 CHEB C#CC(CC)(CC)NC(=O)c1oc2ccccc2c1C 6591669 NSDIHXZNQYAHEC-UHFFFAOYSA-N 269.344 3.663 30 40 CHEB Cc1cc(C)c2c(n1)S/C(=C\c1ccc(C)o1)C2=O 19797202 KXWBZACJTRUCSK-GHXNOFRVSA-N 271.341 3.929 30 40 CHEB CCOc1ccccc1/N=C/c1cc2c(cc1OC)OCO2 409065547 JGMXVZAFXJUBET-VCHYOVAHSA-N 299.326 3.573 30 40 CHEB COc1ccc(Br)cc1OCCCCC#N 95738553 ARFXJZOYCMTGNS-UHFFFAOYSA-N 284.153 3.530 30 40 CHEB N#Cc1cccc(OCCC(F)(F)C(F)(F)F)c1 95094056 HMFHTXRMYAUNPM-UHFFFAOYSA-N 265.181 3.525 30 40 CHEB CCCCCCCC(=O)OCCc1scnc1C 95618235 OGJATLSJIMPQBD-UHFFFAOYSA-N 269.410 3.898 30 40 CHEB endogenous,in-man N#CCCCCCCCCCCCCP(=O)(O)O 627274933 BDGWJJIILLTNLE-UHFFFAOYSA-N 275.329 3.979 30 40 CHEB COc1ccc(/C=C/C(=O)C=C2SCCCS2)cc1 5513419 CXDJLUUJYIQMLF-ZZXKWVIFSA-N 292.425 3.989 30 40 CHEB O=C(C[n+]1ccnc2ccccc21)c1ccc2ccccc2c1 1667302 YUGHMHHNYGTTSE-UHFFFAOYSA-N 299.353 3.558 30 40 CHEB CN(Cc1ccc(Cl)cc1)Cc1ccc(C#N)cc1 42268128 YNLLVJKHSCXMGB-UHFFFAOYSA-N 270.763 3.844 30 40 CHEB C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccccc1Cl 3357767 JMGDWPIVCYPXHV-LLVKDONJSA-N 284.746 3.703 30 40 CHEB Oc1ccc(Cl)cc1/C=N/Cc1ccc(F)cc1 5288102 MCFIUCONSZHFEM-RQZCQDPDSA-N 263.699 3.804 30 40 CHEB Cn1cc(/C=C/C(=O)CC23CC4CC(CC(C4)C2)C3)cn1 13960071 UPCRQADLSMKXAQ-NSCUHMNNSA-N 284.403 3.609 30 40 CHEB Cc1ccc(/C=C2\COc3ccccc3C2=O)s1 6410624 VUMYKYZVRTYLHT-DHZHZOJOSA-N 256.326 3.715 30 40 CHEB Oc1cccc(/N=C\c2cccn2-c2ccccc2)c1 408845519 HMANWMNINKIZOF-AQTBWJFISA-N 262.312 3.934 30 40 CHEB FC(F)(F)C(F)(F)C(F)(F)COc1ccccc1 72265778 KSVPNWKSLCEEEM-UHFFFAOYSA-N 276.151 3.898 30 40 CHEB CCOc1ccc(NC(=O)[C@@](C)(C#N)c2ccccc2)cc1 225960510 HBRMNOFCUBDTBI-SFHVURJKSA-N 294.354 3.505 30 40 CHEB CCN(CC)CC#CC[C@@](O)(c1ccccc1)C(C)(C)C 96194465 GITYNLRQGASHPU-LJQANCHMSA-N 287.447 3.656 30 40 CHEB CCN(CC)S/C(=N/c1ccc(C)cc1)N(C)C 255187841 HCHKCEMHDZCYRI-CCEZHUSRSA-N 265.426 3.534 30 40 CHEB N#CCCCSc1nc2ccc(C(F)(F)F)cc2[nH]1 42568549 LEXFSPPBBDTFTF-UHFFFAOYSA-N 285.294 3.978 30 40 CHEB C(=N/N=C1c2ccccc2-c2ccccc21)\c1ccccn1 3209641 JDSDAPMFXLXKHN-FYJGNVAPSA-N 283.334 3.934 30 40 CHEB CC(/C=N/N(C)c1ccccc1)=N/N(C)c1ccccc1 5725153 IOGQMECZHDDZIN-CBSGOVTASA-N 280.375 3.621 30 40 CHEB Cc1noc2c1[C@@H](CC(C)C)C1=C(CCCC1=O)N2 20730595 GJJGIRZRXCAYPA-SNVBAGLBSA-N 260.337 3.545 30 40 CHEB Cc1c(Cl)cccc1/N=C/c1ccc(O)cc1O 273925 MEHOCZITVYBIFC-LZYBPNLTSA-N 261.708 3.810 30 40 CHEB CCO[C@]1(c2ccccc2)OC(c2ccccc2)=CC1=O 1671661 HRDNBGSAFKJSAE-GOSISDBHSA-N 280.323 3.516 30 40 CHEB C=C(C)[C@@H](C)CNC(=O)c1ccc(Cl)cc1Cl 3185509 AWBQGROITRNJHA-VIFPVBQESA-N 272.175 3.935 30 40 CHEB CC(C)c1ccc(N[C@]2(C#N)C(=O)Nc3ccccc32)cc1 201701 CDTSNXYJIPLUPC-SFHVURJKSA-N 291.354 3.593 30 40 CHEB C[C@@]1(C(=O)N2c3ccccc3C=C[C@@H]2C#N)C[C@H]2C=C[C@H]1C2 104145979 AMWAJWADXUTYQD-HWLIBYHHSA-N 290.366 3.541 30 40 CHEB CCc1ccc(NCc2ccc(C#N)cc2)cc1[N+](=O)[O-] 32803960 KWSNRKFCIZLHFA-UHFFFAOYSA-N 281.315 3.641 30 40 CHEB C[C@@H]1C[C@@H](CC(=O)N(C)[C@H](C)CC#N)CC(C)(C)C1 108347710 UWFCBRYSHBYQKH-MCIONIFRSA-N 264.413 3.599 30 40 CHEB O=C1NC2=C(C(=O)c3ccccc32)[C@H](c2ccccc2)S1 17027270 XYKHQKPEPZTMRU-INIZCTEOSA-N 293.347 3.792 30 40 CHEB CCCC(=O)Nc1ccc2nc(NN=C(C)C)sc2c1 72229635 OTVUEKXLHLMTJV-UHFFFAOYSA-N 290.392 3.843 30 40 CHEB CC(C)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 307106520 YNYSUETYOJUXLE-UHFFFAOYSA-N 280.604 3.763 30 40 CHEB O=C1C(Cl)=C(Cl)[C@]2(Cl)[C@@H]3CC[C@@H](C3)[C@@]12Cl 5049667 GWBBBAHMVVGLCO-GNUMKPJESA-N 285.985 3.643 30 40 CHEB C=C(C)C(=O)c1ccc(Br)cc1Cl 169177094 QJWOXERAMMOVBB-UHFFFAOYSA-N 259.530 3.861 30 40 CHEB COc1ccc(C(=O)/C=C/c2csnn2)c2ccccc12 40549511 NSHAQACDYXCANX-SOFGYWHQSA-N 296.351 3.596 30 40 CHEB CC(C)C[C@H](C#N)OC(=O)c1ccc(Br)cc1 338962 GZEKXQISSXNPAI-GFCCVEGCSA-N 296.164 3.544 30 40 CHEB Cc1ccc(-c2noc(-c3ccc(C#N)cc3)n2)cc1 1399644 MXGFUYHLRNPQCJ-UHFFFAOYSA-N 261.284 3.584 30 40 CHEB O=C(O/N=C1\CCCc2ccccc21)c1ccc(F)cc1 1404146 DLGPJPAZWZLENV-KNTRCKAVSA-N 283.302 3.723 30 40 CHEB C=CCc1c(C)nc(C)nc1N/N=C/C=C/c1ccccc1 1661663 NQKHCTAIYDIWJU-FWBOJEOFSA-N 292.386 3.933 30 40 CHEB O=C1ON=C(c2ccccc2)/C1=C\c1ccccc1Cl 5603702 KXYHVEWSVRYSPE-JLHYYAGUSA-N 283.714 3.685 30 40 CHEB CC(=O)Oc1ccccc1/C=C/C(=O)c1ccccc1 6905754 TUMBTXSGFTVGFD-VAWYXSNFSA-N 266.296 3.508 30 40 CHEB Cc1cc(C)cc(N[C@H](C)C(=O)Nc2cccc(C#N)c2)c1 7240064 DGRKAOWTZLSZEQ-CQSZACIVSA-N 293.370 3.614 30 40 CHEB Cn1cccc1/C=N/c1cccc(Br)c1 409096138 IWVJQZYCIIHZQQ-NTEUORMPSA-N 263.138 3.538 30 40 CHEB O/N=C/c1cccc(-c2nc3ccccc3s2)c1 41127491 ABADWVMEBCNBPK-OQLLNIDSSA-N 254.314 3.771 30 40 CHEB N#Cc1ccc(C(F)(F)F)c(NCc2ccncc2)c1 97102962 LOJPMIHRNRLBTK-UHFFFAOYSA-N 277.249 3.584 30 40 CHEB C=CCCC(=O)N1CCCC[C@H](c2ccccc2)C1 217287211 WQGPENXIUFWWPS-INIZCTEOSA-N 257.377 3.749 30 40 CHEB C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC/C2=N\N 105397062 GWWXKVVUGDVQGO-STDWHXLASA-N 284.403 3.563 30 40 CHEB biogenic Cc1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)c(C)c1 8056087 GAWHAKQTUQIWEY-UHFFFAOYSA-N 267.288 3.827 30 40 CHEB N#Cc1ccc(NC(=O)c2cc(F)cc(F)c2)cc1Cl 3284288 BTPMEMCMQRVYQN-UHFFFAOYSA-N 292.672 3.742 30 40 CHEB N#Cc1cccc(C(=O)Nc2ccccc2C(F)(F)F)c1 3324248 NTIQTEALZAJBSD-UHFFFAOYSA-N 290.244 3.829 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccc(C#N)cc2)cc1F 8981765 ZTZOKRXHMKTKCQ-XBXARRHUSA-N 281.286 3.602 30 40 CHEB C=CCCC(=O)NC[C@@H](c1ccsc1)c1ccco1 667647558 FKQQMPIZUITMPE-ZDUSSCGKSA-N 275.373 3.555 30 40 CHEB N#Cc1ccc(-c2nc3ccc(F)cc3s2)cc1 45923144 SFSDTBRLEUAHTB-UHFFFAOYSA-N 254.289 3.974 30 40 CHEB Cc1cnc(CSc2ccc(C#N)cc2Cl)o1 95437151 JQLZFSRJVDLRNY-UHFFFAOYSA-N 264.737 3.800 30 40 CHEB O=C(/C=C/c1ccc(Cl)cc1)[C@]12CCCC[C@@H]1O2 100019798 DZUGPBOOSZGKFQ-OVPGCVMQSA-N 262.736 3.634 30 40 CHEB C#CCn1c(COc2ccc(C)cc2)nc2ccccc21 4385623 LFOKSECCKWIMRR-UHFFFAOYSA-N 276.339 3.557 30 40 CHEB C[C@H]1CCc2sc(NC(=O)C(C)(C)C)c(C#N)c2C1 270836 JJIFEYAWLSFDIE-VIFPVBQESA-N 276.405 3.729 30 40 CHEB CC(=O)C(=Cc1ccc(-c2ccccc2)cc1)C(C)=O 1625065 KKBSMIGWEGHAQJ-UHFFFAOYSA-N 264.324 3.915 30 40 CHEB CC1=CC(=O)C(C(C)C)=C/C1=N/c1ccc(N(C)C)cc1 104357987 NNPSEFLNKHZFLK-ZPHPHTNESA-N 282.387 3.937 30 40 CHEB O=C(O)c1cc(N/N=C/c2cccc(F)c2)ccc1Cl 4933217 MWODYLMDRIULHE-CAOOACKPSA-N 292.697 3.623 30 40 CHEB C=CCNC(=O)CNc1ccccc1Oc1cccc(C)c1 9314455 ZSVBHYKEYOCDMK-UHFFFAOYSA-N 296.370 3.501 30 40 CHEB N#C[C@@]1(c2nc3ccccc3[nH]2)C[C@H]1c1ccc(F)cc1 9913651 WUYPQYUYTSTNLP-GUYCJALGSA-N 277.302 3.651 30 40 CHEB CC(=O)/C=C/c1ccc(OCc2ccccc2C#N)cc1 685937630 LYKVXKZNCMGUNL-VOTSOKGWSA-N 277.323 3.739 30 40 CHEB CC1(C)C[C@@H]2C[C@@](C)(CN2[C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)C1 16578056 HFOLWPKRSIHQKV-SPYDYNQVSA-N 276.424 3.516 30 40 CHEB O=C1C[C@@H]2c3[nH]c4ccccc4c3CCN2C2=C1CCCC2 1761657 BLVVEUZLBYQHQX-QGZVFWFLSA-N 292.382 3.868 30 40 CHEB C[C@H](C#N)c1ccc(N2Cc3ccccc3CC2=N)cc1 1797768 IYDTXRNOBGWNAF-CYBMUJFWSA-N 275.355 3.854 30 40 CHEB CCN(CCc1ccccc1)C(=O)Nc1cccc(C#N)c1 47338010 XVCORFNQWPGFAW-UHFFFAOYSA-N 293.370 3.655 30 40 CHEB N#Cc1ccc(Oc2ccc(Br)cc2)cc1C#N 1266797 ZHWODKAGCZSVQP-UHFFFAOYSA-N 299.127 3.985 30 40 CHEB CCN(C[C@@H](C)C#N)C(=O)c1cc2cc(Cl)ccc2o1 48951720 SNKNXFJJEMJPTK-JTQLQIEISA-N 290.750 3.708 30 40 CHEB C=CCn1c(NCc2ccc(C)o2)nc2ccccc21 4662973 QROYREAHPUIBAY-UHFFFAOYSA-N 267.332 3.736 30 40 CHEB CCN(CC#N)Cc1ccc(-c2cccc(F)c2C)o1 92398748 FLGMYLPVSRPKOS-UHFFFAOYSA-N 272.323 3.740 30 40 CHEB N#CCOc1ccc(-c2nc3ccccc3s2)cc1 409190713 VPTAZGYRMVVBEP-UHFFFAOYSA-N 266.325 3.866 30 40 CHEB CCN(CC)c1ccc(/C=N/c2c(C)nn(C)c2C)cc1 408975261 LMHZSLSZRPDOCM-LDADJPATSA-N 284.407 3.634 30 40 CHEB Cc1oc2cc(C#N)c(C#N)cc2c1[C@H](O)c1cccs1 66087646 OAAVAXZITWGYMD-MRXNPFEDSA-N 294.335 3.628 30 40 CHEB C=CCN(C(=O)NCCCCCC)c1ccccc1 16637941 YBQFEJJFKDNLKM-UHFFFAOYSA-N 260.381 3.969 30 40 CHEB COc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)s1 5361356 JLGALXHJYQIVOM-QPJJXVBHSA-N 289.312 3.561 30 40 CHEB CC#C[C@@H](Cc1ccccc1)OC(=O)Nc1ccccc1 343726 RBGREFJAKPORHV-KRWDZBQOSA-N 279.339 3.870 30 40 CHEB C=CCn1c(Cc2ccc(OCCC)cc2)n[nH]c1=S 2371670 CQBZKMOFLHESDT-UHFFFAOYSA-N 289.404 3.506 30 40 CHEB C#CCC[C@H](CC)OC(=O)C[C@H](C)c1ccccc1OC 79111816 CESXXTCMKNIMRV-GJZGRUSLSA-N 288.387 3.924 30 40 CHEB Cc1nnc(CSc2ccc(C#N)c(C(F)(F)F)c2)o1 95997460 FSABYWRBTYRMMF-UHFFFAOYSA-N 299.277 3.561 30 40 CHEB Cc1ccc(/N=C/c2ccc(N3CCOCC3)cc2C)cc1 409075033 WYFBHPRVDKUBOM-XSFVSMFZSA-N 294.398 3.891 30 40 CHEB C=C(CCC[C@@H](CCCCC)C(C)C)[C@H](O)CO 514288213 WSXDAIOFWGXZOY-HZPDHXFCSA-N 256.430 3.919 30 40 CHEB biogenic,in-vitro CC[C@]1(C)C[C@@](CC#N)(c2ccc(F)cc2)CCO1 171712 FBGYDEXBNJZDHN-CVEARBPZSA-N 261.340 3.956 30 40 CHEB C=C(C)COc1c(CCC)cc(C)cc1NC(C)=O 1692874 VOYCZHLZMDQILE-UHFFFAOYSA-N 261.365 3.861 30 40 CHEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccco3)S2)cc1C 5589079 JXTJVDBIQKIAAJ-ZROIWOOFSA-N 298.367 3.788 30 40 CHEB C[C@@H](NCc1ccc(C#N)cc1)c1ccc(F)cc1F 14935045 UONPSEWKZDIRNR-LLVKDONJSA-N 272.298 3.687 30 40 CHEB Cc1n[nH]c2c1[C@H](C)C1=C(C[C@@H](c3cccs3)CC1=O)N2 18197825 NQFWDQMXEDUHLS-WCBMZHEXSA-N 299.399 3.709 30 40 CHEB C=C(C)CN(CC)C1CCC(NC(=O)OC(C)(C)C)CC1 95457005 AJQXKDHPYRXTRL-UHFFFAOYSA-N 296.455 3.720 30 40 CHEB O=[N+]([O-])c1cccc(/C=N/c2ccc(F)c(Cl)c2)c1O 409107971 UNLTWYBSEDEPHS-FRKPEAEDSA-N 294.669 3.844 30 40 CHEB N#Cc1ccc(C(=O)OCc2cccc(Cl)c2)c(F)c1 409203578 YSIDSZPQWFOMJQ-UHFFFAOYSA-N 289.693 3.708 30 40 CHEB COc1ccc(C(=O)/C=C/c2ccc(C)s2)cc1OC 5129359 ABPLZUREMXKHJG-BQYQJAHWSA-N 288.368 3.970 30 40 CHEB COc1ccc(/C(C)=N\N=C(/C)c2ccc(OC)cc2)cc1 17377377 GHKNYIKKEJMSCR-LRVMPXQBSA-N 296.370 3.937 30 40 CHEB N#Cc1ccc(C(=O)/C=C/c2cc(F)ccc2F)cc1 40139518 CMKRAYAABBPHIR-VMPITWQZSA-N 269.250 3.733 30 40 CHEB C[C@@H](Nc1ncnc2cccc(F)c12)c1ccc(C#N)cc1 54058409 RERNFTUNOMCXCY-LLVKDONJSA-N 292.317 3.814 30 40 CHEB CCc1ccc(C(=O)N(CCC#N)c2ccc(F)cc2)o1 78778718 GHJHAONJXDJFIQ-UHFFFAOYSA-N 286.306 3.542 30 40 CHEB C=CCOc1ccc(NC(=O)c2ccc(OC)c(C)c2)cc1 225412961 SBJVXSSVUVTIPD-UHFFFAOYSA-N 297.354 3.821 30 40 CHEB C[C@@H]1C[C@@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 263600770 KJERLNHLVKUCEM-KCVIUCQPSA-N 288.431 3.735 30 40 CHEB CC(C)(C)c1nc(CNCc2cccc(C#N)c2)cs1 78394282 XHAVZDOCEGIGRX-UHFFFAOYSA-N 285.416 3.602 30 40 CHEB CCOc1ccc(/C=C2\Cc3ccccc3C2=O)cc1OC 247128 PULNMVNRPIGGPQ-XNTDXEJSSA-N 294.350 3.916 30 40 CHEB CCOc1cc(/C=N\O)ccc1OCc1ccc(F)cc1 15990460 QJRMVLSNYMICMY-ZDLGFXPLSA-N 289.306 3.612 30 40 CHEB O=C(/C=C\NCC(=O)c1ccccc1)c1ccc(Cl)cc1 16476552 JYLYBYNDRJVBRQ-KHPPLWFESA-N 299.757 3.509 30 40 CHEB CCCCc1ccc(/N=C2/NC(=O)[C@H](CC)S2)cc1 6869033 WUVTYTHJJLSHBB-ZDUSSCGKSA-N 276.405 3.658 30 40 CHEB N#Cc1ccc(CSc2ncnc3ccccc23)cc1 5517367 SJROZTSNWJRASV-UHFFFAOYSA-N 277.352 3.794 30 40 CHEB O=C1/C(=C\Nc2cccc([N+](=O)[O-])c2)Sc2ccccc21 100482234 QWIZEEYKCSJENF-NTEUORMPSA-N 298.323 3.837 30 40 CHEB N#CCc1ccc(NC(=O)CCCOc2ccccc2)cc1 8126041 RZYQDGSYYWHEQG-UHFFFAOYSA-N 294.354 3.550 30 40 CHEB COc1cccc([C@H](/C(Cl)=N/O)c2ccccc2)c1 108078700 LAKHZIYZYGYFFX-XEVXXXDWSA-N 275.735 3.854 30 40 CHEB C=CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S 1449257 WPEWLGPWIZTGLS-FLIBITNWSA-N 295.816 3.727 30 40 CHEB N#C[C@H](c1ccccc1O)N1CCCC[C@H]1c1cccnc1 35946809 IDQFGKVZIKXFRS-DLBZAZTESA-N 293.370 3.579 30 40 CHEB biogenic N#Cc1ccc(NC(=O)/C=C/c2ccccc2)cc1Cl 4524411 OZVHTTUFINQLPB-RMKNXTFCSA-N 282.730 3.864 30 40 CHEB Cc1ccc(/C=C/C(=O)c2ccc(C#N)cc2)s1 5417672 HIMFCAVCFVMKGB-CMDGGOBGSA-N 253.326 3.824 30 40 CHEB CN(C)c1ccc(C(=O)/C=C/c2ccccc2)cc1 4706883 SYXGMWCLRWOVJB-MDWZMJQESA-N 251.329 3.649 30 40 CHEB C=CCSc1nnc(-c2ccccc2)n1CCC 409105666 JZZSAELGKBJKSG-UHFFFAOYSA-N 259.378 3.633 30 40 CHEB C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 1547139856 MUMGGOZAMZWBJJ-UPGMHYFXSA-N 288.431 3.879 30 40 CHEB C=C(C)CSc1nc(-c2ccc(CC)cc2)n[nH]1 12617686 VVWXCAITBSWMNP-UHFFFAOYSA-N 259.378 3.702 30 40 CHEB CCCCCCCC(=O)NCCOc1ccccc1 100281316 BTGZYHCYVMWEKU-UHFFFAOYSA-N 263.381 3.542 30 40 CHEB Cc1ccc(C(=O)/C(C#N)=N/Nc2ccc(Cl)cc2)cc1 103743983 ULSSBQDBGBKEKK-HMMYKYKNSA-N 297.745 3.823 30 40 CHEB O=C1C=C(NCc2ccccc2)C[C@H](c2ccccc2)C1 100937821 AKCVUCHSNYTTJR-KRWDZBQOSA-N 277.367 3.807 30 40 CHEB Nc1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=N\O 104081816 QEYORUQSHPRAST-GHRIWEEISA-N 279.126 3.783 30 40 CHEB CC1(C)[C@@H]2CC=C(/C=N/Nc3ccc(Cl)nn3)[C@H]1C2 20930076 BRJGSYJIEZZPME-YAGJMYGCSA-N 276.771 3.520 30 40 CHEB COc1cccc(/C=C/C(=O)c2ccc(F)c(F)c2)c1 57435314 RHQDHEBZIMWUPN-VMPITWQZSA-N 274.266 3.870 30 40 CHEB CCN(CC)c1ccc(/N=C/c2ccc([N+](=O)[O-])o2)cc1 18107036 KSMBRGBSUIRMHW-LFIBNONCSA-N 287.319 3.785 30 40 CHEB CC[C@H](C(=O)Nc1ccc(C#N)cc1)c1ccccc1 5663630 LACVQCNLGZFCJS-INIZCTEOSA-N 264.328 3.691 30 40 CHEB Cc1ncsc1/C=C/C(=O)c1ccccc1-n1cccn1 78693749 GYOJJKBOKLYGPS-BQYQJAHWSA-N 295.367 3.533 30 40 CHEB CC(C)N/C(=N\C1CCCCC1)NCCc1cccs1 72283258 UDUJNNWREHZOBH-UHFFFAOYSA-N 293.480 3.567 30 40 CHEB C=C(C)CSc1nnc(NC2CCCCC2)s1 47821624 ZWJPKMJHLIOXIY-UHFFFAOYSA-N 269.439 3.951 30 40 CHEB CCCCC[C@@H](CN(C)C)C(=O)/C=C\c1ccc(O)cc1 17063466 LHEPYVCSJWUBFY-DDKJEQMHSA-N 289.419 3.733 30 40 CHEB C=CC[C@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)OCC 245238882 CACJCUPMUVMXLG-ZSKZCKGNSA-N 290.403 3.693 30 40 CHEB N#Cc1ccccc1OC(=O)c1cc2ccccc2s1 7980506 YQNRVTYNGPUTOO-UHFFFAOYSA-N 279.320 3.992 30 40 CHEB Cc1cc(C)cc(CCC(=O)c2cccc(C#N)c2)c1 2517687 VGMDXSWBTXHCRE-UHFFFAOYSA-N 263.340 3.991 30 40 CHEB CCCCCCCNCc1ccc(OC)cc1OC 102565699 NDUCFHJAUDLNRG-UHFFFAOYSA-N 265.397 3.764 30 40 CHEB COc1cc2c(cc1/C=N/c1ccccc1Cl)OCO2 409107495 WGWCPEYLBHERDL-CAOOACKPSA-N 289.718 3.828 30 40 CHEB O/N=C/c1ccc(Sc2ccc(Cl)cc2)o1 409077623 FQEIINYZFAYJDJ-NTUHNPAUSA-N 253.710 3.892 30 40 CHEB COc1cccc(N/C=C/C(=O)c2ccc(F)cc2)c1 409178311 MBLJCBQSWWFOTR-MDZDMXLPSA-N 271.291 3.643 30 40 CHEB COc1ccc(F)cc1[C@H](C)NCc1cccc(C#N)c1 37089795 IIAZBWGDMBJAHD-LBPRGKRZSA-N 284.334 3.557 30 40 CHEB CCCCCC/C(=N\O)c1ccc(OC)cc1O 5417915 ATPRBBKZFLJWLD-FYWRMAATSA-N 251.326 3.550 30 40 CHEB O=C1C(=C(C(F)(F)Cl)C(F)(F)Cl)[C@@H]2CC[C@H]1C2 1623456 OFBNFLKOUJGNRK-UHNVWZDZSA-N 291.071 3.945 30 40 CHEB C/C(=N/OC(=O)c1ccccc1Cl)c1cccs1 348321 UUFVGKXMWHTTJZ-DHDCSXOGSA-N 279.748 3.983 30 40 CHEB O=C(/C=C(/O)C(F)(F)F)c1ccc(Br)cc1 100244402 DZGSHCDYLCYXIT-WEVVVXLNSA-N 295.054 3.636 30 40 CHEB C=CCOc1ccccc1CNCCc1ccc(OC)cc1 6599610 DDCVKSFRNUDOJF-UHFFFAOYSA-N 297.398 3.592 30 40 CHEB C=CCOc1ccc(NC(=O)Cc2ccc(CC)cc2)cc1 223247958 LENYQKSPWNRDJE-UHFFFAOYSA-N 295.382 3.995 30 40 CHEB Cc1cc(C(=O)O)ccc1N/C=C1\CCCCCC1=O 139366296 JLDAZNSCDVTRTP-JLHYYAGUSA-N 273.332 3.522 30 40 CHEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@@]43C)[C@@H]1CCC2=O 13512012 WJIQCDPCDVWDDE-WZNAKSSCSA-N 286.415 3.943 30 40 CHEB in-man Oc1c(Cl)cc(Cl)cc1/C=N\N=C/c1ccco1 16919316 RVHIWLKGFPLUOB-JYNHMFOOSA-N 283.114 3.745 30 40 CHEB N#Cc1c(-c2ccco2)cc(-c2ccc(F)cc2)nc1N 19848574 WEZNDFHHRQIFQS-UHFFFAOYSA-N 279.274 3.602 30 40 CHEB C/C(=N\Nc1cc(C)c2ccccc2n1)c1ccncc1 20823490 CJQXLKMZGPNTGP-DEDYPNTBSA-N 276.343 3.774 30 40 CHEB C=CCOc1ccc(CNc2ccc(OC)cc2)cc1OC 6320102 JDQJCYLOJHHECO-UHFFFAOYSA-N 299.370 3.881 30 40 CHEB N#Cc1cccc(OCc2coc(-c3cccc(F)c3)n2)c1 32801567 AUJORCXFPKSOON-UHFFFAOYSA-N 294.285 3.931 30 40 CHEB C[C@H](Nc1nccc(C(F)(F)F)n1)c1ccc(C#N)cc1 32923533 FVHLOVXIWSVTTO-VIFPVBQESA-N 292.264 3.540 30 40 CHEB N#Cc1ccccc1/C=C/C(=O)Nc1cccc2ncccc12 12622159 DHVMFELIDFPZAI-ZHACJKMWSA-N 299.333 3.758 30 40 CHEB CC(=O)/C(=C/c1ccc(N(C)C)cc1)C(=O)c1ccccc1 4115953 FKIAMBAPWGKHRW-AQTBWJFISA-N 293.366 3.608 30 40 CHEB C/C(=N\N=c1\sc2ccccc2n1C)c1c(C)c[nH]c1C 96883747 KXMQTNNFTHCMIU-WBLKYFKXSA-N 298.415 3.510 30 40 CHEB N#C[C@@H]1CCC[C@H]1Nc1ncnc2sc3c(c12)CCCC3 75092954 REEDQTQYKAXEKZ-CMPLNLGQSA-N 298.415 3.674 30 40 CHEB O=[N+]([O-])c1cccc(/C=N/c2cccc(Cl)c2)c1O 409093963 BXRSJUJNGKQMDU-OVCLIPMQSA-N 276.679 3.704 30 40 CHEB CCN(C[C@H](C)C#N)C(=O)c1cc2ccccc2s1 42296673 OLKOSUVLIHVOQE-LLVKDONJSA-N 272.373 3.523 30 40 CHEB CC1(C)C(=O)C=C(c2ccccc2)[C@]1(O)c1ccccc1 5340849 CDKIQMXSSYUUBK-LJQANCHMSA-N 278.351 3.567 30 40 CHEB N#Cc1cnc2c(Br)cccc2c1Cl 16697137 QHLROYHGQHENCI-UHFFFAOYSA-N 267.513 3.522 30 40 CHEB CCc1c(C)sc(NC(=O)c2ccoc2C)c1C#N 6122914 FOJBVRBMRAQUAW-UHFFFAOYSA-N 274.345 3.644 30 40 CHEB CCOc1ccc(/N=C/c2ccc([N+](=O)[O-])s2)cc1 65027 VIOAMLZLMXNMNS-NTEUORMPSA-N 276.317 3.806 30 40 CHEB C=CC[C@H](NCc1ccco1)c1ccc(OC)cc1 300117 KLECXMIWSBQFFU-INIZCTEOSA-N 257.333 3.695 30 40 CHEB CCc1ccc(/C=N\N=C(/S)Nc2ccccc2)cc1 12374265 HXCTZYONZIBXKZ-ATVHPVEESA-N 283.400 3.981 30 40 CHEB C=CCOc1ccc(CNC(C)(C)C)cc1OCC 4670812 AAUFLBVUECLJBF-UHFFFAOYSA-N 263.381 3.538 30 40 CHEB COc1ccc(N/C=C/C(=O)c2cccc(OC)c2)cc1 4663694 GEZKOZBIBIXUJY-ZHACJKMWSA-N 283.327 3.512 30 40 CHEB CC(C)N(CCC#N)C(=O)c1csc(-c2ccccc2)n1 69368457 NBQUPLGIVRXYST-UHFFFAOYSA-N 299.399 3.574 30 40 CHEB CC(C)OC(=O)COc1ccc(/C=N/c2ccccc2)cc1 409187578 SCJDKPCTFWSEFL-XDHOZWIPSA-N 297.354 3.768 30 40 CHEB O=C(/C=C/c1ccncc1)c1cccc(Br)c1 113660938 XPVAGNQEZSWWPH-SNAWJCMRSA-N 288.144 3.740 30 40 CHEB C[C@](O)(C#Cc1cc(F)cc(Cl)c1)c1ccccc1 95633333 BPIZHBSFMHDETD-INIZCTEOSA-N 274.722 3.738 30 40 CHEB N#Cc1ccc(/C=C/C(=O)/C=C/c2ccc(C#N)cc2)cc1 3106493 FMLMATNLHNZTQO-WGDLNXRISA-N 284.318 3.726 30 40 CHEB N#CCc1cc(Br)cc(C(F)(F)F)c1F 575689697 ASJNFLYSQNGITB-UHFFFAOYSA-N 282.034 3.673 30 40 CHEB CCc1n[nH]c(=S)n1/N=C/c1ccc(C(C)C)cc1 5410342 KCWLGXFMAIEIFN-OQLLNIDSSA-N 274.393 3.509 30 40 CHEB CS/C(=N\c1ccccc1)N/N=C/c1ccccc1 5353614 XNDGCGQHPKWRSQ-FOWTUZBSSA-N 269.373 3.661 30 40 CHEB CCOc1cccc(/C=N/c2cc(C)ccc2OC)c1O 6509812 OKZPBKLDFRCNTA-WOJGMQOQSA-N 285.343 3.859 30 40 CHEB Cc1ccc(/C=N/NC(=S)Nc2ccccc2)c(C)c1C 408859308 SJYRSHQRNLOAKO-WOJGMQOQSA-N 297.427 3.932 30 40 CHEB CCCCC/C(=N\O)c1cc(OCC)ccc1O 5417747 MOQJTELVGDMJLF-FYWRMAATSA-N 251.326 3.550 30 40 CHEB N#C/C(=N\Nc1ccccc1Cl)c1nc2ccccc2[nH]1 5595140 SUQGQMDWYBCJAP-KGENOOAVSA-N 295.733 3.556 30 40 CHEB Fc1ccc(/C=N/Nc2ccc3ccccc3n2)cc1F 4868675 UPCUBHUAJLDYHT-VXLYETTFSA-N 283.281 3.959 30 40 CHEB N#CCCSc1ccccc1NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 101018740 YHHDHTWRGKJYOF-MELADBBJSA-N 298.411 3.843 30 40 CHEB O=C1C(O)=C/C(=N\c2ccc(F)cc2)c2ccccc21 6535803 HUSSSUIFZCOAGI-NBVRZTHBSA-N 267.259 3.585 30 40 CHEB CCOc1cccc(N/C=C2\C[C@H](C)CCC2=O)c1 6712857 TWOOTHBQNUCZIQ-RVROTUBLSA-N 259.349 3.770 30 40 CHEB CC(=O)Nc1ccc(/N=C/c2ccc(N3CCCC3)o2)cc1 59138628 UFCNSSSQDMZETN-LDADJPATSA-N 297.358 3.589 30 40 CHEB N#Cc1ccccc1NC(=O)c1ccc2ccccc2c1 513746 PNTNRMYCZBKMMW-UHFFFAOYSA-N 272.307 3.964 30 40 CHEB C#C[C@@]1(C)CC[C@@H]2[C@H](O1)c1ccccc1OC2(C)C 1233805 XJYIHLZPVJZAOI-UNEWFSDZSA-N 256.345 3.717 30 40 CHEB CC(C)(C#N)C(=O)Nc1ccc(NC2CCCCC2)cc1 58293595 HSCSQMPUSUXSGG-UHFFFAOYSA-N 285.391 3.919 30 40 CHEB C=CCSc1nc(N)c2c3c(sc2n1)CCC[C@H]3C 2292773 HZJBLAAZTWOPDA-MRVPVSSYSA-N 291.445 3.991 30 40 CHEB O=C1/C(=C/c2cc3ccccc3nc2Cl)N2CCC1CC2 16525700 ITRZHANRVKOHDW-GDNBJRDFSA-N 298.773 3.524 30 40 CHEB CN(C)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1 14179458 ONFFDTIDJCEVTE-IZZDOVSWSA-N 276.339 3.520 30 40 CHEB Cn1ncc2c1CC/C(=C\c1ccc3ccccc3c1)C2=O 97112628 UYPRVTKTMMFBAW-LFIBNONCSA-N 288.350 3.786 30 40 CHEB C=CCOC1(CC=C)CCN(C(=O)OC(C)(C)C)CC1 95937393 UVKNGWPZOWQBJD-UHFFFAOYSA-N 281.396 3.535 30 40 CHEB N#Cc1c(Cl)nsc1NC1CCCCCC1 47405219 ZCHABSJKSIWOIR-UHFFFAOYSA-N 255.774 3.803 30 40 CHEB CCC1(NC(=S)Nc2ccc(CC#N)cc2)CCCC1 225853183 QVRYRYOFSGSWDF-UHFFFAOYSA-N 287.432 3.762 30 40 CHEB CCCCCCCCCCCCC/C=C\[C@@H](O)[C@@H](N)CO 8036008 WWUZIQQURGPMPG-QOQDJSECSA-N 299.499 3.924 30 40 CHEB in-vivo Cc1noc2c1[C@H](c1cccc(F)c1)C1=C(CCCC1=O)N2 13690423 FDYXUPPBYKRDBT-HNNXBMFYSA-N 298.317 3.687 30 40 CHEB Cc1ccc2nc(N3CCC(C)CC3)c(C#N)cc2c1 19096760 UMPUJLWZQICZDT-UHFFFAOYSA-N 265.360 3.651 30 40 CHEB Brc1ccc(/C=N\c2ccccn2)cc1 4529914 HOLYWUDKEDAGBK-DHDCSXOGSA-N 261.122 3.595 30 40 CHEB CCC[C@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)OCC 245239572 KOEGLWOALZQQBJ-ZSKZCKGNSA-N 292.419 3.917 30 40 CHEB CCCCCCOC(=O)[C@@]1(C)O[C@@H]1c1ccccc1 1734130 HJASZXNFBZQHLE-ZBFHGGJFSA-N 262.349 3.640 30 40 CHEB C=CCc1cc(/C=N\c2cccc(O)c2)cc(OCC)c1O 408852775 NFTDNWKYUMSCIS-UNOMPAQXSA-N 297.354 3.976 30 40 CHEB CCOc1cccc(/C=N/[C@H](C)c2ccccc2)c1O 44836108 ULPGNARTZYCJML-RNEAKCBISA-N 269.344 3.971 30 40 CHEB CCOc1cc(/C=N/c2oc(C)c(C)c2C#N)ccc1O 4739705 QVVFCMOZFUZEKX-GIJQJNRQSA-N 284.315 3.623 30 40 CHEB O=[N+]([O-])c1cc(/C=N/O)ccc1Sc1ccccc1 15923902 HBLYEIXJMLYLPA-NTEUORMPSA-N 274.301 3.554 30 40 CHEB CC(C)(C#N)c1ccccc1COc1ccc(CO)cc1 89620895 YKJFCDFVZJWBNC-UHFFFAOYSA-N 281.355 3.559 30 40 CHEB O=C1/C(=C\c2ccc(Cl)c(Cl)c2)N2CCC1CC2 12340230 BBPIJAHKBWZYBU-MDWZMJQESA-N 282.170 3.629 30 40 CHEB COc1ccccc1/C=C/C=N/Nc1ccccc1 16228320 WEURHMYDSLRIJZ-PHAINURESA-N 252.317 3.806 30 40 CHEB N#Cc1ccccc1CNc1cccc(Cl)c1F 20361656 XCOZEIIGNGOWFB-UHFFFAOYSA-N 260.699 3.963 30 40 CHEB C=CCOc1cc2oc(=O)c(CC)c(C)c2cc1CC 2180709 KBWFIFIRLOYWNT-UHFFFAOYSA-N 272.344 3.791 30 40 CHEB COc1ccc(/C=N/c2cc(C)ccc2C)cc1C(=O)O 100287187 HDKAUNXENUKQNU-VCHYOVAHSA-N 283.327 3.761 30 40 CHEB C/C(=N\Nc1ccc2ccccc2n1)c1ccc(N)cc1 12362623 GNMGLZJCXJHJLP-UDWIEESQSA-N 276.343 3.653 30 40 CHEB CCOC(=O)c1ccc(/N=C/c2cc(C)n(C)c2C)cc1 408785824 ZRPYDAGTASTFGS-WOJGMQOQSA-N 284.359 3.569 30 40 CHEB N#CC1(C(=O)Nc2ccc(C(F)(F)F)cc2)CCCC1 7334520 MCWMEFGGJQNHFB-UHFFFAOYSA-N 282.265 3.728 30 40 CHEB O=C(/C=C(\Nc1ccccc1)c1cccnc1)C(F)(F)F 408751356 GIPQPHPFGWPWCV-LCYFTJDESA-N 292.260 3.666 30 40 CHEB COc1ccc(C(=O)/C=C/c2ccccc2)cc1C 32107535 CSTBMCLBXAYBCJ-CSKARUKUSA-N 252.313 3.900 30 40 CHEB C=CCNC(=S)Nc1ccc(Nc2ccccc2C)nc1 223920818 XLPDZMWUEJLLRB-UHFFFAOYSA-N 298.415 3.606 30 40 CHEB COc1ccc(C(C)=NNc2nc3ccccc3o2)cc1 252444435 ZTBYZRSEUYERRP-UHFFFAOYSA-N 281.315 3.673 30 40 CHEB Oc1ccc2ccccc2c1/C=N\Nc1ccccc1 17311577 WWIIENGSINYUES-PDGQHHTCSA-N 262.312 3.991 30 40 CHEB CCCCCC/C=C1\CC[C@H](CN2CCCC2)C1=O 1626156 CJEGUCXDUFJFJJ-HTRKUNOGSA-N 263.425 3.958 30 40 CHEB COc1ccc(C(=O)/C=C\c2ccc(N(C)C)cc2)cc1 16954454 VYCHTZRFUNDXSN-MLPAPPSSSA-N 281.355 3.657 30 40 CHEB Cc1ccc(/C=C/C(=O)c2cc3ccccc3oc2=O)cc1 3911125 AATSBMDVPMQDEG-ZHACJKMWSA-N 290.318 3.998 30 40 CHEB O=C(/C=C/C1=Cc2ccccc2OC1)c1cccc(O)c1 12896754 JYFUKVJDNKXALS-CMDGGOBGSA-N 278.307 3.607 30 40 CHEB biogenic N#Cc1cccc(/C=C/C(=O)c2ccc(F)cc2)c1 12980266 REBXUIKNCVXETR-RUDMXATFSA-N 251.260 3.593 30 40 CHEB CCCCC[C@H](CN(C)C)C(=O)/C=C/c1cccc(O)c1 1565252 WZDGBYBTKNENBH-LPQFERQCSA-N 289.419 3.733 30 40 CHEB CN(Cc1cccc(C#N)c1)C(=O)Nc1ccccc1Cl 40525417 BZCSVACNTRXXLB-UHFFFAOYSA-N 299.761 3.876 30 40 CHEB O=C1C=C(Nc2ccc(Cl)cc2)c2ccccc2C1=O 1707104 QTTMWEAGKZDIAD-UHFFFAOYSA-N 283.714 3.558 30 40 CHEB Oc1ccc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)cc1 37866121 UTGZMTMQRJRNIU-LICLKQGHSA-N 295.367 3.800 30 40 CHEB C/C(=N\Nc1nc(C)cc(C)n1)c1ccc(Cl)s1 5158169 DKYRRSGZKCBGOX-CXUHLZMHSA-N 280.784 3.644 30 40 CHEB Cc1ccc(Cc2ccc(C#N)n2CC(C)C)cc1 226029412 VCODAJXLUKFDJF-UHFFFAOYSA-N 252.361 3.915 30 40 CHEB CC(=O)Nc1ccc2c(c1)[C@H](S)c1ccccc1-2 4809260 UETZZJGFXNDIKH-OAHLLOKOSA-N 255.342 3.645 30 40 CHEB CCOc1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1 2625294 PIARAOJWSMWUAL-UHFFFAOYSA-N 284.271 3.657 30 40 CHEB CC(C)([C@H](/N=C\c1ccccc1)c1ccccc1)[N+](=O)[O-] 104265285 VUWLSWFMDQPKIE-OKSBFYSISA-N 282.343 3.902 30 40 CHEB CCCCN(CC#CC1(O)CCCCC1)CCCC 2276617 WIRQJQJMHDTNAY-UHFFFAOYSA-N 265.441 3.587 30 40 CHEB Cc1ccc(C)c(/C=N/Nc2nc3ccccc3[nH]2)c1 5070874 DVACIKKUQUWKQB-LICLKQGHSA-N 264.332 3.626 30 40 CHEB C=C(C)COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O 5824708 YKNHLUBNFOTPTM-SXGWCWSVSA-N 282.295 3.851 30 40 CHEB biogenic CCc1ccccc1Nc1nnc(S[C@@H](C)C#N)s1 8710884 WBBSJMNMTGPORZ-VIFPVBQESA-N 290.417 3.848 30 40 CHEB CCOc1cccc(N/C=C/C(=O)c2cccs2)c1 409350938 VBLWHDAGNQQZEW-CMDGGOBGSA-N 273.357 3.955 30 40 CHEB Fc1cccc(F)c1/C=N/c1cccnc1Cl 97831957 MOTBVQYIEYNNJL-REZTVBANSA-N 252.651 3.764 30 40 CHEB N#C[C@]1(c2nc3ccccc3[nH]2)C[C@H]1c1ccc(F)cc1 9913653 WUYPQYUYTSTNLP-SUMWQHHRSA-N 277.302 3.651 30 40 CHEB O=C1/C(=C/c2ccccc2)COc2c(Cl)cccc21 36644049 CZXGKVHSBJEYCG-FMIVXFBMSA-N 270.715 3.999 30 40 CHEB CCCCCC[C@](C)(O)C#Cc1cc(OC)ccc1OC 95632972 NCLACBZYEUOXFG-SFHVURJKSA-N 290.403 3.777 30 40 CHEB COc1ccc(C#N)cc1OCc1ccc(Cl)cc1 11948517 IBFQYPCSVGRCCX-UHFFFAOYSA-N 273.719 3.799 30 40 CHEB N#C[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 16890084 FMKLILXYVWBJCG-AWEZNQCLSA-N 255.704 3.830 30 40 CHEB CCOc1ccc(/C=N/N2CCCCCC2)cc1OCC 1631185 MHJZPDFTQZAIHC-NBVRZTHBSA-N 290.407 3.694 30 40 CHEB CCc1ccc(C(=O)n2cc(C#N)c3ccccc32)cc1 226361424 UXCGCMXDXLUEGY-UHFFFAOYSA-N 274.323 3.764 30 40 CHEB COC(=O)c1ccc(/N=C/c2cc(Cl)ccc2O)cc1 40477011 LOPLMDBIDALFLI-RQZCQDPDSA-N 289.718 3.583 30 40 CHEB C=CCNC(=O)c1c(-c2ccccc2)cc2ccccn12 2708120 ZUYZYYGHSVGFGZ-UHFFFAOYSA-N 276.339 3.522 30 40 CHEB Cc1cc(N=C2C=CC(=O)C=C2)c(C(C)C)cc1O 4416664 JAUIXJUGQRHESO-UHFFFAOYSA-N 255.317 3.592 30 40 CHEB COc1ccc2c(c1)CC/C(=C/c1ccc(C#N)cc1)C2=O 6646654 IIDKNUHFKDAWNT-YBEGLDIGSA-N 289.334 3.779 30 40 CHEB O=C1/C(=C(\O)C(F)(F)F)CC/C1=C\c1cccc(O)c1 106131862 BMEZWDYYMDUYCW-ZOWFANGCSA-N 284.233 3.513 30 40 CHEB CCOc1ccc([C@@H]2CCCN2c2ccc(C#N)cn2)cc1 12796685 CJCHVUQLRHLUDR-KRWDZBQOSA-N 293.370 3.693 30 40 CHEB Cc1ccc(N[C@@H](C)C(=O)Nc2ccccc2C#N)cc1C 7222936 QKZFODFJVBWDNJ-AWEZNQCLSA-N 293.370 3.614 30 40 CHEB Clc1cccc(N/N=C/c2ccc(-n3ccnc3)cc2)c1 7900018 NWGMLEBJAZTEPR-YBFXNURJSA-N 296.761 3.972 30 40 CHEB CCOC(=O)Nc1ccc(NCc2occc2C)cc1C#N 97051348 FLDYAXDNPIFBCU-UHFFFAOYSA-N 299.330 3.640 30 40 CHEB C=CCOc1ccc(C(=S)N2CCCC2)cc1Cl 33733391 QKVGZUMBBRLGQG-UHFFFAOYSA-N 281.808 3.676 30 40 CHEB CC(C)(C)[Si](C)(C)C#C[C@@H](O)C1CCCCC1 195755147 FQOJQYFOLYYDTP-CQSZACIVSA-N 252.474 3.979 30 40 CHEB CCN(CC)c1ccc(/C=N/N2CCCCCC2)cc1 1730489 DBJDUPSNGKBPPH-OBGWFSINSA-N 273.424 3.743 30 40 CHEB N#Cc1cccc(NC(=O)NCCC2=CCCCC2)c1 40098553 VZJRTQLCUKSVEL-UHFFFAOYSA-N 269.348 3.570 30 40 CHEB CCSc1ncc(/C=N/c2ccc(C)c(C)c2)n1C 100250880 VVPOFDWNDRBDIF-CXUHLZMHSA-N 273.405 3.900 30 40 CHEB Cc1ccc(C)c(NC2=CC(=O)C(=O)c3ccccc32)c1 1707096 FUVTZKOAAFAENI-UHFFFAOYSA-N 277.323 3.522 30 40 CHEB CCCOc1ccc(Oc2ccc(C#N)cn2)cc1 29753644 KLWKEYUNRCQTLT-UHFFFAOYSA-N 254.289 3.534 30 40 CHEB in-vitro N#Cc1nccnc1Sc1cccc(C(F)(F)F)c1 1383011 DEOMAKHMVUZNCY-UHFFFAOYSA-N 281.262 3.518 30 40 CHEB CCOc1cccc(N/C=C2\CCC[C@H](C)C2=O)c1 107960246 GGWJQNSSZSGULO-OWRWYXLESA-N 259.349 3.770 30 40 CHEB CCCOc1ccc(C/N=C/c2ccccc2O)cc1 57411752 ZZMCIHODLRFHBT-QGOAFFKASA-N 269.344 3.800 30 40 CHEB Cc1ccc(/C=N/N=C2\C[C@@H](c3ccccc3)N=N2)o1 4615653 SSOCPSVYIXAKBI-QMEVUNDVSA-N 266.304 3.918 30 40 CHEB Cc1cccc(N(CCC#N)C(=O)Cc2cccs2)c1 71796432 CRYCEPPQCPFWLT-UHFFFAOYSA-N 284.384 3.546 30 40 CHEB N#Cc1cccnc1Oc1ccc(OC(F)(F)F)cc1 75914739 FUCWXUNCFMTIGY-UHFFFAOYSA-N 280.205 3.644 30 40 CHEB CC(C)c1ccc(N/N=C2\C(=O)Nc3ccc(F)cc32)cc1 223755672 ZUDAXRPTDQYGFR-UHFFFAOYSA-N 297.333 3.717 30 40 CHEB C[C@H](Nc1ccc(C#N)cn1)c1ccc(OC(F)F)cc1 44724843 FHCPUFVPQRVULG-JTQLQIEISA-N 289.285 3.728 30 40 CHEB CN(C)c1ccc(/C=N/c2nc3ccccc3o2)cc1 320959 FSLUOLZRYLCPPI-GZTJUZNOSA-N 265.316 3.644 30 40 CHEB CN1C(=CC=C2C=CC(=O)C=C2)C(C)(C)c2ccccc21 1857626290 JDSFIEKGBFHVTD-UHFFFAOYSA-N 277.367 3.919 30 40 CHEB COc1cccc(NC(=O)c2ccccc2SCC#N)c1 21706751 XZPFPVYAJPMPDE-UHFFFAOYSA-N 298.367 3.563 30 40 CHEB Cc1cc(N/C=C/C(=O)c2ccccc2)ccc1F 106571188 KFUQRSYHLZGDAJ-MDZDMXLPSA-N 255.292 3.943 30 40 CHEB Cc1cccc(/N=C\c2c(O)ccc3ccccc23)n1 101206740 GOXMIRPGNYQUGX-WQRHYEAKSA-N 262.312 3.999 30 40 CHEB CCOc1cc2c(cc1/C=N/c1ccc(OC)cc1)OCO2 409102152 CTQODVQKSFVPDT-VCHYOVAHSA-N 299.326 3.573 30 40 CHEB Oc1c(/C=N/c2ccccn2)sc2ccccc12 18165250 QAMFHXKQMYJFCD-CXUHLZMHSA-N 254.314 3.753 30 40 CHEB CCCCn1c(C#N)ccc1CCc1ccccc1 226028595 XCMSBUNEMHMLQF-UHFFFAOYSA-N 252.361 3.945 30 40 CHEB Cc1ccc(C#C[C@@](C)(O)c2ccccc2)c(C)c1 95633528 FKSCKQQQPQPYFF-GOSISDBHSA-N 250.341 3.563 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2c1ncnc2ccc(Cl)cc12 1776008896 RJINANAPNZIRIN-BETUJISGSA-N 285.778 3.971 30 40 CHEB CC/C(=N\NCc1ccc(Cl)cc1)c1ccco1 10119165 YUYCSSHJLDOLHX-GHRIWEEISA-N 262.740 3.837 30 40 CHEB Cc1ccccc1SCC(=O)Nc1cccc(C#N)c1 2647235 XWPQKSMVCAEWIB-UHFFFAOYSA-N 282.368 3.598 30 40 CHEB Cc1ccc(/N=C/c2ccc(N3CCCC3)o2)cc1 59138354 BSBARNYMJFKASP-SFQUDFHCSA-N 254.333 3.939 30 40 CHEB C/C(=N\N=c1\sc2ccccc2n1C)c1ccc(F)cc1 34868980 IHZABAAYLRGBNM-ZZWQWEKISA-N 299.374 3.704 30 40 CHEB C/C(=N\Nc1ccccn1)c1ccc(OC(F)F)cc1 5693217 LEGCXQSOMUEEJW-VCHYOVAHSA-N 277.274 3.519 30 40 CHEB Cc1ccc2c(c1)/C(=N/Nc1cccc(Cl)c1C)C(=O)N2 223722973 FKRPGMVOPAODSO-UHFFFAOYSA-N 299.761 3.725 30 40 CHEB COc1cc(Cl)ccc1/N=C/c1cccc(OC)c1O 4359654 OJLWTMLFORKPTQ-RQZCQDPDSA-N 291.734 3.813 30 40 CHEB Cc1cccc(C(=O)N2C=Cc3ccccc3[C@@H]2C#N)c1 3119095 HYHNHEHVUSUQRN-KRWDZBQOSA-N 274.323 3.686 30 40 CHEB CCOC(=O)[C@@H](C#N)[C@@](C)(c1ccccc1)c1cccs1 532589 QBFZSHHTOKKTFK-RHSMWYFYSA-N 299.395 3.757 30 40 CHEB CC(C)C[C@@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)O 100366597 ZDKBDLUPBIVDFF-CWNRWNDQSA-N 278.392 3.685 30 40 CHEB CC[C@H]1CCCCN1/C(S)=N\C1CCCCC1 8691246 JMCGQYHZSJTRRI-ZDUSSCGKSA-N 254.443 3.869 30 40 CHEB N#CC1(c2cc(Br)ccc2F)CCC1 75933897 HUAYUMFCAVCWJC-UHFFFAOYSA-N 254.102 3.533 30 40 CHEB Oc1ccc(Br)cc1/C=N/C1CCCCC1 17004763 PFZHELSOOJVETI-OQLLNIDSSA-N 282.181 3.906 30 40 CHEB C[C@](C#N)(c1ccccc1)[C@](C)(C#N)c1ccccc1 13407096 CSTGLJBADQREHJ-HDICACEKSA-N 260.340 3.949 30 40 CHEB CC(C)C(=O)/C=C\c1ccc(Br)cc1 17218032 NXRQXRLIGYBVGN-YVMONPNESA-N 253.139 3.687 30 40 CHEB O=C(/C=C/c1ccccc1)CC(=O)/C=C/c1ccccc1 1651125 UXLWOYFDJVFCBR-PHEQNACWSA-N 276.335 3.942 30 40 CHEB CC(C)=NOC(=O)c1ccc(-c2ccccc2)cc1 84509 FLCIETSVEMHMGX-UHFFFAOYSA-N 253.301 3.906 30 40 CHEB COc1ccccc1C/C(C)=N/Nc1ccc([N+](=O)[O-])cc1 4738068 MHZZJHCLZWLWJY-SFQUDFHCSA-N 299.330 3.634 30 40 CHEB CC1=NN([C@@H](C#N)c2ccccc2O)[C@@H](c2ccccc2)C1 1278377 UHLAYLCGCDNPDG-SJORKVTESA-N 291.354 3.780 30 40 CHEB CCCCCCCCC/C=C\C(=O)N1CCOCC1 104043758 ZKTMWLJUTZNGCI-KHPPLWFESA-N 267.413 3.542 30 40 CHEB in-vitro COc1cc(C#N)ccc1O[C@H](C)c1cccc([N+](=O)[O-])c1 7858340 MUSQSTPKVHJHLX-LLVKDONJSA-N 298.298 3.615 30 40 CHEB N#C[C@@H](CC(=O)O)[C@H](Cc1ccccc1)c1ccccc1 4673195 NZQVHSSRRPRSOJ-IAGOWNOFSA-N 279.339 3.627 30 40 CHEB C=CCn1c(COc2ccc(CCC)cc2)n[nH]c1=S 5686289 KIXQISWCAIRJEZ-UHFFFAOYSA-N 289.404 3.658 30 40 CHEB C[C@@H](SC1CCCC1)C(=O)Nc1cccc(C#N)c1 4877318 IQIJCABNLWDJGN-LLVKDONJSA-N 274.389 3.561 30 40 CHEB O/N=C/c1ccc(-c2nc3ccccc3s2)cc1 41127074 LBYLXTJAPGZVOP-OQLLNIDSSA-N 254.314 3.771 30 40 CHEB Cc1nc(C#N)c(NCc2ccc(-c3ccccc3F)o2)o1 46085579 CUJPFQULKHHZKN-UHFFFAOYSA-N 297.289 3.866 30 40 CHEB CC(C)C/N=C(/S)N1CCC(Cc2ccccc2)CC1 13827937 TXTGJTDNZIVVAA-UHFFFAOYSA-N 290.476 3.883 30 40 CHEB C=C(CCC[C@H](CCCCC)C(C)C)[C@@H](O)CO 514288212 WSXDAIOFWGXZOY-HOTGVXAUSA-N 256.430 3.919 30 40 CHEB biogenic,in-vitro O=C(/C=C/c1cc(Br)cs1)c1ccco1 5263544 FXCSPXMAQRMPPV-ONEGZZNKSA-N 283.146 4.000 30 40 CHEB COc1ccc(OC)c2cc3c(cc12)C(=O)C(C)=C(C)C3=O 1583526 MQUMMVHGAFAQDR-UHFFFAOYSA-N 296.322 3.572 30 40 CHEB O=C(/C=C/c1ccc(F)c(F)c1)c1ccccc1O 60052085 TUXXLLJAIKMZJR-SOFGYWHQSA-N 260.239 3.567 30 40 CHEB Cc1cc(N/N=C/c2ccco2)nc2ccccc12 24036195 ZSHFPSNWGUSCCZ-MHWRWJLKSA-N 251.289 3.582 30 40 CHEB [O-]/[N+](=C\c1ccccc1)Cc1cccc(Br)c1 12959471 AXEQLJKLWRNXTP-YBEGLDIGSA-N 290.160 3.579 30 40 CHEB N#Cc1ccccc1OCc1coc(-c2cccs2)n1 5216060 FXMRTZOGDRTDMN-UHFFFAOYSA-N 282.324 3.854 30 40 CHEB Fc1ccccc1/N=C\c1ccc(N2CCCC2)o1 408859547 VAFZTFYAWCWXMD-BOPFTXTBSA-N 258.296 3.770 30 40 CHEB Clc1ccc(/C=N\Nc2ccccn2)c(Cl)c1 31667582 SOPAGLVQXXLAHS-PXNMLYILSA-N 266.131 3.834 30 40 CHEB COc1cccc([C@@H](C#N)NC23CC4CC(CC(C4)C2)C3)c1 73370374 UMLLSOKVNVQQFN-DKENDCILSA-N 296.414 3.818 30 40 CHEB C/C(=C\Nc1ccccc1)C(=O)C#Cc1ccccc1 100955164 UQASYRQFZVOAFM-CCEZHUSRSA-N 261.324 3.623 30 40 CHEB CC(=N/Nc1ccccc1)/C(C)=N\Nc1ccccc1 101481692 NZSWAHHZVCLNEC-JTFWXBGUSA-N 266.348 3.962 30 40 CHEB N#C[C@H](c1ccco1)N1CCC(Cc2ccccc2)CC1 28291225 BOMGDCNDFLSKIL-QGZVFWFLSA-N 280.371 3.799 30 40 CHEB Cc1cccc(/N=C/c2cc3ccccc3[nH]c2=O)c1 5026841 RJBJGXOMJMRCPE-WOJGMQOQSA-N 262.312 3.587 30 40 CHEB N#Cc1ccccc1CN1CCCc2cccc(F)c21 25510762 UOPKUFVZFLTFNI-UHFFFAOYSA-N 266.319 3.650 30 40 CHEB O=C1/C(=C\c2csc(C3CC3)n2)Cc2c(O)cccc21 96291576 YUFKFJNXGBDADI-POHAHGRESA-N 283.352 3.549 30 40 CHEB C[C@H](CC#N)NC(=O)N(c1ccccc1)c1ccccc1 97082762 SZWMVHSGGDNHHO-CQSZACIVSA-N 279.343 3.836 30 40 CHEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](C)C(C)C 5002484 UCJDTZKHMOZKQF-SUFRGBFDSA-N 294.311 3.583 30 40 CHEB O=C(c1ccccc1)[C@H]1O[C@H]1c1ccc(Cl)cc1 1389318 QZHVIBAUHZWGCS-LSDHHAIUSA-N 258.704 3.663 30 40 CHEB Cc1ccccc1C(=O)N1C[C@@]2(C)[C@H]3CC[C@]2(C)[C@]1(C#N)C3 100920899 VDGDKHICIYPODT-UDTPNQRGSA-N 294.398 3.540 30 40 CHEB C#CCOc1ccc(CNc2ccc(CC)cc2)cc1 409112427 GGDHTZJQDKFFIC-UHFFFAOYSA-N 265.356 3.873 30 40 CHEB O=C(/C=C(\O)C(F)(F)F)c1ccc(Br)cc1 18166828 DZGSHCDYLCYXIT-UITAMQMPSA-N 295.054 3.636 30 40 CHEB N#Cc1ccccc1OCc1coc(-c2ccccc2)n1 9452932 MDLADIWMJHLLBC-UHFFFAOYSA-N 276.295 3.792 30 40 CHEB Cc1cccc(N(CCC#N)C(=O)c2sc(C)nc2C)c1 69778363 BGVFSTVOYWQHSO-UHFFFAOYSA-N 299.399 3.629 30 40 CHEB C[C@@H](c1ccc(F)cc1)N(C)C(=O)c1ccc(C#N)cc1 13015849 JGSQGURKSORDLE-LBPRGKRZSA-N 282.318 3.531 30 40 CHEB C/C(=N\Cc1ccccc1)[C@](C)(O)c1ccccc1 16976533 WMRCVTRGHBYCMT-AATZCTEQSA-N 253.345 3.555 30 40 CHEB C=CCOC(=O)c1sc2nc(-c3ccccc3)cn2c1C 16735270 KFAOXRKKSUPKIB-UHFFFAOYSA-N 298.367 3.714 30 40 CHEB N#C[C@H](/C=N/N=C/[C@@H](C#N)c1ccccc1)c1ccccc1 584590558 DPFRKOYFOYXPHI-BGSCIDCASA-N 286.338 3.658 30 40 CHEB N#Cc1cccc(C(=O)N2CCC(c3ccccc3)CC2)c1 32366074 HQGGBGGXYROHGK-UHFFFAOYSA-N 290.366 3.578 30 40 CHEB C=CCNCc1ccc(-c2ccc(Br)cc2)o1 6855904 MNRSZGQGSZGVDK-UHFFFAOYSA-N 292.176 3.985 30 40 CHEB Cc1ccccc1[C@@H](C)Nc1ccc([N+](=O)[O-])cc1C#N 32860097 IEQCBLJJIPKHMO-GFCCVEGCSA-N 281.315 3.948 30 40 CHEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=N\Cc1ccccc1 100931976 SPBAMFJNRQAYJR-PJWURHMPSA-N 255.361 3.653 30 40 CHEB Cc1sc(NC(=O)[C@H]2C[C@@H]3CC[C@@H]2C3)c(C#N)c1C 102180194 XYCZSXUTWDRPHM-UTUOFQBUSA-N 274.389 3.611 30 40 CHEB CC(C)C[C@@H]1CCCC[C@@H]1OC(=O)C[N+]1(C)CCCCC1 1770367 UGRGSQHXKZRSIZ-IRXDYDNUSA-N 296.475 3.765 30 40 CHEB N#Cc1ccccc1CSc1nncc2ccccc12 13011405 ZSRQURQGZJRBIR-UHFFFAOYSA-N 277.352 3.794 30 40 CHEB CCc1c(C)sc(NC(=O)C(CC)CC)c1C#N 5719331 UDDPLDVHMMTOOU-UHFFFAOYSA-N 264.394 3.865 30 40 CHEB Cc1c(/C=N\c2ccc(O)cc2)c2ccccc2n1C 408848046 PDFYIJXMTCEBNP-WQRHYEAKSA-N 264.328 3.943 30 40 CHEB CCCC[C@@H]1CC(=O)C=CN1C(=O)OCc1ccccc1 89229008 HKQZGCXWECGGSU-OAHLLOKOSA-N 287.359 3.671 30 40 CHEB COc1ccc(C(=O)/C=C/c2ccccc2)c(C)c1 83192869 OXELNDINGZRWDC-DHZHZOJOSA-N 252.313 3.900 30 40 CHEB CCO[C@@H](C)OCC#Cc1ccc(OC(C)(C)C)cc1 95631426 SXCKAYOZMMJRRC-CQSZACIVSA-N 276.376 3.615 30 40 CHEB CC(=O)Nc1ccc(Sc2ccc(C#N)c(C#N)c2)cc1 15080242 BQMHFFWITSARRU-UHFFFAOYSA-N 293.351 3.540 30 40 CHEB CN(C)c1ccc(/C=C/C=N/N=C\c2ccccc2O)cc1 5422971 WNHBKZGOPMDTJB-OUJTVKGUSA-N 293.370 3.576 30 40 CHEB C/C(=C/C(=O)c1ccccc1)NCc1ccccc1 4701510 RFFBEACWBQOMDN-OWBHPGMISA-N 251.329 3.563 30 40 CHEB CCCCCCCCNC(=O)c1ccccc1F 2057624 CGKJPPOCWOTTDD-UHFFFAOYSA-N 251.345 3.916 30 40 CHEB Oc1ccccc1[C@@H](C#Cc1ccccc1)N1CCCCC1 4104350 WQYWURJMEQYSQM-LJQANCHMSA-N 291.394 3.971 30 40 CHEB C(=N\c1ccc2c(c1)OCO2)\c1cccn1-c1ccccc1 408848398 YNZZBFSQNFQXOZ-UNOMPAQXSA-N 290.322 3.957 30 40 CHEB C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@@H]21 65743322 IHFREKJAIFEZMQ-ARTWWJDJSA-N 286.415 3.943 30 40 CHEB in-vitro N#Cc1cccc(C(=O)Nc2cccc(Cl)c2F)c1 8015541 JCYYUXXVCCZAAH-UHFFFAOYSA-N 274.682 3.603 30 40 CHEB Cc1cc(C)c(C#N)c(SCc2ccccc2C#N)n1 96397 NHVWLUSKXQFCLF-UHFFFAOYSA-N 279.368 3.734 30 40 CHEB C[C@@H](NC(=O)C1(C#N)CCCC1)c1cccc(Cl)c1 40468682 DMXSWDSJVBSVGP-LLVKDONJSA-N 276.767 3.601 30 40 CHEB Oc1cccc(/C=N/c2ccc(Br)cc2)c1O 136774 REDZRGGFOKZFIX-OVCLIPMQSA-N 292.132 3.611 30 40 CHEB CCCCCCOC(=O)[C@H]1O[C@]1(CC)c1ccccc1 1733581 NCYDXVVJPAJGLW-NVXWUHKLSA-N 276.376 3.814 30 40 CHEB N#Cc1ccc(C(=O)CCc2cccc(F)c2)cc1 2517324 BTJPIKZDWLZJRM-UHFFFAOYSA-N 253.276 3.513 30 40 CHEB S=c1nc(/N=C/c2ccco2)cc(/N=C/c2ccco2)[nH]1 101628019 JOUMGXLKGCIKHM-BVXMOGEKSA-N 298.327 3.826 30 40 CHEB O=[N+]([O-])c1cc(/C=N\c2ccccc2Cl)ccc1O 408904042 CTNCRRNLNXFFLH-NVNXTCNLSA-N 276.679 3.704 30 40 CHEB C#CCOc1ccc(CNc2ccccc2C)cc1OC 409119720 XRYDURWADGFLCF-UHFFFAOYSA-N 281.355 3.628 30 40 CHEB C=C(C)CSc1nnc(-c2ccccc2OCC)o1 60598599 NIMIDSQPNSDLQO-UHFFFAOYSA-N 276.361 3.804 30 40 CHEB C=CCOc1cccc(NC(=O)Cc2ccc(C)cc2)c1 30756321 BBXKZFYBQQWCJV-UHFFFAOYSA-N 281.355 3.741 30 40 CHEB CC(C)C(NC(=S)Nc1ccc(CC#N)cc1)C(C)C 225326733 BEVADYOTOHFQFA-UHFFFAOYSA-N 289.448 3.720 30 40 CHEB O=[N+]([O-])c1ccc(O)c(/C=N\c2cccc3cccnc23)c1 4530566 HTTIIADQECIAKC-ZDLGFXPLSA-N 293.282 3.599 30 40 CHEB C[C@@H](CC#N)N1CCC(c2nc3ccccc3s2)CC1 40554285 PFQUHZNLPLDNNS-LBPRGKRZSA-N 285.416 3.778 30 40 CHEB N#CCSc1ncnc2sc(-c3ccccc3)cc12 3235080 XELZFARMADTEOE-UHFFFAOYSA-N 283.381 3.974 30 40 CHEB C[C@H](OC(=O)c1ccc(C#N)cc1)c1ccc(F)cc1 3447904 QHAKDYNYIMICTQ-NSHDSACASA-N 269.275 3.615 30 40 CHEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccc(F)cc1 408741622 RBWXVXOGZBKXEJ-YDDPGSGASA-N 295.317 3.567 30 40 CHEB O=C1Nc2ccc(Cl)cc2/C1=C/C(=O)c1ccsc1 32646593 PKLGZTKEJNIOFR-WDZFZDKYSA-N 289.743 3.620 30 40 CHEB N#Cc1sc(-c2ccccn2)nc1-c1ccccc1 98072716 UPVXOHSZQQAWEX-UHFFFAOYSA-N 263.325 3.744 30 40 CHEB CCCC(=O)Nc1sc2c(c1C#N)C[C@](C)(CC)OC2 5303885 PVKJTHMUFZZBMC-HNNXBMFYSA-N 292.404 3.600 30 40 CHEB C=C(C)C(=O)c1cccc(OC(F)(F)C(F)F)c1 575243015 SEGCRPRXWOJGGI-UHFFFAOYSA-N 262.202 3.682 30 40 CHEB C/C(=N\c1ccccc1O)c1cc2ccccc2oc1=O 4701588 HPDJSPUVNWIIII-WOJGMQOQSA-N 279.295 3.639 30 40 CHEB CN(C)c1ccc(/C=N\c2cc(Cl)ccc2O)cc1 100355603 UTNGYBHXKKSJOQ-YVLHZVERSA-N 274.751 3.862 30 40 CHEB COc1ccc(/N=C\c2ccc(Cl)s2)cn1 101517555 WPENOOVXCCFKMJ-QPEQYQDCSA-N 252.726 3.556 30 40 CHEB COc1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1 4070914 DUWWCFGIRJNKHY-CXUHLZMHSA-N 299.355 3.858 30 40 CHEB CC(C)(C)c1csc(N/N=C/c2cccc(O)c2)n1 4616812 REGKIQUFKNFTBY-OVCLIPMQSA-N 275.377 3.592 30 40 CHEB N#CC1(C(=O)Nc2ccc(OC(F)(F)F)cc2)CCCC1 7334528 NGHLGKXVESAFIA-UHFFFAOYSA-N 298.264 3.608 30 40 CHEB C=CCOc1cccc(NC(=S)N[C@H](C)CCC)c1 225383753 ROCNPIRZAREINX-GFCCVEGCSA-N 278.421 3.726 30 40 CHEB C=C(Br)Cc1sccc1Br 43209541 FRFZDWYEGRQLQZ-UHFFFAOYSA-N 282.000 3.962 30 40 CHEB OC1(C#Cc2ccc(Cl)c(Cl)c2)CCCC1 95633480 IHCNFKRSSPJERW-UHFFFAOYSA-N 255.144 3.650 30 40 CHEB Cc1ccccc1/C=N\n1c(-c2ccccc2)n[nH]c1=S 1455422 DYVNDNGSWTXBSD-BOPFTXTBSA-N 294.383 3.798 30 40 CHEB CN(C)c1ccc(/C=C/C(=O)/C=C(\O)c2ccccc2)cc1 16186328 SIEBXRIHJDROBP-ANMLQGLPSA-N 293.366 3.934 30 40 CHEB C/C(=N\Cc1ccccc1)[C@@](C)(O)c1ccccc1 16976528 WMRCVTRGHBYCMT-SOGDLCAJSA-N 253.345 3.555 30 40 CHEB CO[C@@H](C)c1cnccc1/C(C)=C1\Nc2ccccc2C1=O 17003428 KTZQXQUQDUKULH-UEMWTREESA-N 294.354 3.828 30 40 CHEB O=C(CF)N(O)c1ccc(/C=C/c2ccccc2)cc1 1703981 YMRIBQFQMYWELA-VOTSOKGWSA-N 271.291 3.549 30 40 CHEB N#Cc1cccc(CSc2nccc(C(F)(F)F)n2)c1 40047193 WGKSSDSUFDVDHE-UHFFFAOYSA-N 295.289 3.659 30 40 CHEB C/C(O)=C1C(=N/C(=O)c2ccc(F)cc2)/C[C@@H]2[C@H]/1C2(C)C 101152778 JMQYLHIUIYAORC-DTVFMSSWSA-N 287.334 3.915 30 40 CHEB N#Cc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 2632368 GMYBVRNHUDLCBL-UHFFFAOYSA-N 272.307 3.964 30 40 CHEB CCCCCNC1=CC(=O)C[C@H](c2ccccc2)C1 17511176 YSHXWVNUZDKYJC-OAHLLOKOSA-N 257.377 3.797 30 40 CHEB CO/N=C/c1c(-c2ccc(Cl)cc2)nc2cc(C)ccn12 4024639 YJLVYJJAZZQYEL-VCHYOVAHSA-N 299.761 3.943 30 40 CHEB CC(C)Oc1ccccc1/C=N/Nc1ccccc1[N+](=O)[O-] 5785962 KHEBKOCSOUDFRV-GZTJUZNOSA-N 299.330 3.828 30 40 CHEB Cc1nc2ccc(NC(=O)c3cccc(C#N)c3)cc2s1 6879278 JQZRGJTVMWCUML-UHFFFAOYSA-N 293.351 3.729 30 40 CHEB O=C1C=C(Nc2ccccc2NC2=CC(=O)CCC2)CCC1 15413873 IZYYZYBDPSJVFK-UHFFFAOYSA-N 296.370 3.784 30 40 CHEB C/C(=N\Nc1ncnc2c1oc1ccccc12)c1ccco1 7901576 SWECUBRBDHMORC-VXLYETTFSA-N 292.298 3.805 30 40 CHEB N#CCSCCCSc1nc2cc(F)c(F)cc2[nH]1 75076149 BADRCBDNLNHDPV-UHFFFAOYSA-N 299.371 3.580 30 40 CHEB CC[C@@H](C)n1c(C#N)cc(N)c1Oc1ccccc1OC 225883223 WEHWAFNKHQTMQX-LLVKDONJSA-N 285.347 3.714 30 40 CHEB Cc1ccc(Cl)cc1NC(=O)c1ccc(C#N)cc1F 14258246 ZCGMEBFLLVVODA-UHFFFAOYSA-N 288.709 3.912 30 40 CHEB C=CCCC(=O)N1CCS[C@H](c2cccs2)CC1 219468095 FQHDWTFYVXAGOR-ZDUSSCGKSA-N 281.446 3.721 30 40 CHEB CCN(CC)C[C@H](C)C(=O)/C=C/c1ccc(C)cc1 1613987 QMNMATWYJRKCMF-RUMSDORHSA-N 259.393 3.555 30 40 CHEB N#Cc1ccc(C(=O)Oc2ccc3ccccc3c2)cc1 3291950 FUEKCAWYWWLTGX-UHFFFAOYSA-N 273.291 3.931 30 40 CHEB O=C(/C=C/c1cccnc1)c1cccc(C(F)(F)F)c1 3929787 RLUCGWHVFSOBGQ-VOTSOKGWSA-N 277.245 3.997 30 40 CHEB Cc1ccc(Sc2ccc(/C=N/n3cnnc3)cc2)cc1 409242790 PABMNJWEFPEHRN-VXLYETTFSA-N 294.383 3.620 30 40 CHEB C=CCOC(=O)c1ccc2oc(-c3cccc(F)c3)nc2c1 73634067 CPNWVOYYZVEMDK-UHFFFAOYSA-N 297.285 3.977 30 40 CHEB O=C1/C(=C/c2ccc(Cl)cc2Cl)N2CCC1CC2 32550908 FPHYQQZKQIBTNA-QPEQYQDCSA-N 282.170 3.629 30 40 CHEB Cc1ccc(SCC(=O)Nc2ccc(C#N)cc2)cc1 172841 AOTMKMKWDVLLQR-UHFFFAOYSA-N 282.368 3.598 30 40 CHEB CC(C)[C@](C)(C#N)NC(=O)c1cccc(Cl)c1Cl 32735981 HOXHEMGLCOECKP-ZDUSSCGKSA-N 285.174 3.661 30 40 CHEB CCOc1cc(/C=N/c2ccccc2)ccc1OC 6960455 VWGCQNINHPXHIC-SFQUDFHCSA-N 255.317 3.845 30 40 CHEB CCCCCCCCCCCCNCCC(=O)O 59157254 AEDQNOLIADXSBB-UHFFFAOYSA-N 257.418 3.972 30 40 CHEB Cc1ccc(/N=C2/C=C(O)C(=O)c3ccccc32)cc1 103638327 KWQMKOBPAORKJP-SDXDJHTJSA-N 263.296 3.754 30 40 CHEB CCCCCCCCCCSCCOCCO 100075789 XCPDVACWIPRCAA-UHFFFAOYSA-N 262.459 3.869 30 40 CHEB CC[C@@H](Nc1ncccc1C#N)c1ccc(OC)cc1 69573318 ILUKXYYUFZEGEL-OAHLLOKOSA-N 267.332 3.525 30 40 CHEB Cc1ccccc1-n1ccnc1SC[C@H](C#N)CCC#N 66402874 HJRIWLZKYJMUGL-AWEZNQCLSA-N 296.399 3.716 30 40 CHEB CCCOc1ccccc1/C=N/NCc1ccccc1OC 20762666 DINHCTQLHIPEMM-XSFVSMFZSA-N 298.386 3.608 30 40 CHEB COc1ccc(-n2c(C)cc(/C=N\O)c2C)cc1Cl 409065757 TZHCGBLLJWGFJB-PXNMLYILSA-N 278.739 3.564 30 40 CHEB N#Cc1c(N)nc2c(c1/C=C/c1ccccc1)CCCC2 408980430 QXPZIJNRZNSMES-ZHACJKMWSA-N 275.355 3.585 30 40 CHEB CCN(CC)[C@@H](C#N)c1ccc(Cl)c(Cl)c1 37355253 ALCIABZIYBOSLI-LBPRGKRZSA-N 257.164 3.900 30 40 CHEB Cc1c(-c2ccccc2)c(=O)oc2cc(OCC#N)ccc12 4340057 FINLDXCYRXKLCE-UHFFFAOYSA-N 291.306 3.671 30 40 CHEB biogenic C=CCOC(=O)c1ccc2oc(-c3ccccc3)nc2c1 73634036 RHVGQWMEHOHTFO-UHFFFAOYSA-N 279.295 3.838 30 40 CHEB Cc1noc(C)c1CSc1ncc(C#N)cc1Cl 96406231 AAEMIJQLHAMYQE-UHFFFAOYSA-N 279.752 3.504 30 40 CHEB C=CCSc1ccccc1NC(=O)c1ccncc1 15818740 JNMIFZUSVMUGCM-UHFFFAOYSA-N 270.357 3.612 30 40 CHEB N#CCC(=O)c1ccc(Br)cc1C(F)(F)F 98211546 DDOVNYCEYLHMMW-UHFFFAOYSA-N 292.054 3.564 30 40 CHEB Cc1ccc([C@H](C#N)N2CCC(c3ccccc3)=N2)cc1 9355837 FEVDWDQGSXLTOD-SFHVURJKSA-N 275.355 3.670 30 40 CHEB CC(C)COc1ccc(/C(=N/O)c2ccccc2)cc1 13114116 LOZKEOXUVYADAV-ISLYRVAYSA-N 269.344 3.948 30 40 CHEB CN(C)c1ccc(/C=N/c2ccc(N(C)C)cc2)cc1 18178842 KAUNTOUDFKIOEK-QGOAFFKASA-N 267.376 3.569 30 40 CHEB Cc1ccc(NC=C2C(=O)CC(C)(C)CC2=O)cc1C 260244 HLJGUOQQOJEFAK-UHFFFAOYSA-N 271.360 3.557 30 40 CHEB C=CCC(C(=O)c1ccccc1)C(=O)c1ccccc1 101194788 HZACIMYFKUZRTQ-UHFFFAOYSA-N 264.324 3.945 30 40 CHEB C[C@H]1CCCCN1C(=O)c1cc(Cl)c(C#N)c(Cl)c1 59842986 YRGJUKCSLDXFAE-VIFPVBQESA-N 297.185 3.880 30 40 CHEB CCC[C@H]1CC(=O)C=C(Nc2ccccc2C#N)C1 5193978 YUFWPDCQWPDFDJ-GFCCVEGCSA-N 254.333 3.633 30 40 CHEB Cc1ccsc1/C=N/N=C(\S)Nc1ccccc1 5237228 KFSVWNNWIPKEBU-NTEUORMPSA-N 275.402 3.788 30 40 CHEB FC(F)(F)c1cc(NCCS)c2ccccc2n1 36533610 POAJVTSNBNZECZ-UHFFFAOYSA-N 272.295 3.595 30 40 CHEB CCOc1ccc2c(c1)O/C(=C\c1ccc(C)o1)C2=O 5215692 SIQGZCXMZCHEAJ-DHDCSXOGSA-N 270.284 3.603 30 40 CHEB CCO[C@H]1CN(C)/C(=N\c2cccc3ccccc23)S1 17222903 IMFIUNRDOYGMCP-XNSRXUQDSA-N 286.400 3.869 30 40 CHEB N#Cc1c(N)nc2c(c1-c1ccccc1)CCc1ccccc1-2 19095725 QLRABALSHCEMPD-UHFFFAOYSA-N 297.361 3.968 30 40 CHEB Cc1ccc(-c2cc(C#N)c(NC(=O)C(C)C)o2)cc1 144036 PXEPOSRQJHOHDA-UHFFFAOYSA-N 268.316 3.721 30 40 CHEB COc1ccc(/C=N/OC(=O)Nc2ccc(C)cc2)cc1 4358757 RPCVHGLELLJIIW-GZTJUZNOSA-N 284.315 3.586 30 40 CHEB N#Cc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1 2663633 PSAOOQZCSMJYBJ-UHFFFAOYSA-N 274.682 3.603 30 40 CHEB Cc1cc(C)cc(C(=O)[C@@H](C#N)C(=O)c2cccs2)c1 103259753 ITYZVKAGCRFITH-CYBMUJFWSA-N 283.352 3.570 30 40 CHEB O=C(/C=C\Nc1ccc(Br)cc1)C(F)(F)F 100645684 VBODWDWEPNVSJO-WAYWQWQTSA-N 294.070 3.506 30 40 CHEB N#Cc1ccccc1COc1cccc2c1CCC[C@H]2O 8265290 XPOBNTRUZQCGMP-QGZVFWFLSA-N 279.339 3.507 30 40 CHEB N#C[C@H](C(=O)c1ccccc1)c1nc2ccccc2s1 5772884 YCMDTQIVYYCSBJ-GFCCVEGCSA-N 278.336 3.786 30 40 CHEB CC(=O)/C(=N/c1ccccc1Cl)NNc1ccccc1 13473599 DWZRARIDEZJVAU-UHFFFAOYSA-N 287.750 3.576 30 40 CHEB CC(C)COc1cccc(C(=O)Nc2ccccc2C#N)c1 513744 RPXWGJGFTHHYOM-UHFFFAOYSA-N 294.354 3.845 30 40 CHEB C=CCNCc1ccc(-c2ccc(OC)c(Cl)c2)o1 4942949 GNZQYUWINTZEQX-UHFFFAOYSA-N 277.751 3.884 30 40 CHEB Cc1ccccc1/N=C\c1ccc(O[C@H](C)C(=O)O)cc1 408855657 FTXWGJJFAQFEBQ-NCUBORBFSA-N 283.327 3.598 30 40 CHEB C=CCNC(=O)/C(=C/c1ccc(OC)cc1)c1ccccc1 408921974 NCVOLIIEYDIMQU-NBVRZTHBSA-N 293.366 3.538 30 40 CHEB Cc1ccccc1/N=C\c1ccc(N2CCCC2)o1 408850653 QLBYDJJWDQVSNA-ATVHPVEESA-N 254.333 3.939 30 40 CHEB O=CCc1ccc(-c2ccccc2C(F)(F)F)o1 71624870 LROZJHAQFGSMKH-UHFFFAOYSA-N 254.207 3.707 30 40 CHEB C=CCOC1CC2(CCN(Cc3ccc(C)o3)CC2)C1 96227823 CPHKSPSTBZVKBD-UHFFFAOYSA-N 275.392 3.535 30 40 CHEB N#Cc1ccc(NCc2cnc(C3CC3)s2)cc1 95983156 OIEQNIFACQPKLZ-UHFFFAOYSA-N 255.346 3.504 30 40 CHEB C#Cc1cccc(NC(=O)c2cc(CC)c(C)s2)c1 12786581 OXIHOVNMSLZSJU-UHFFFAOYSA-N 269.369 3.853 30 40 CHEB CCc1ccc(O)c(/N=C/c2cccc([N+](=O)[O-])c2)c1 60471 NVPKJNWDRQXFEC-MHWRWJLKSA-N 270.288 3.613 30 40 CHEB O=[N+]([O-])c1cccc(S/N=C\c2ccccc2)c1 104139467 NMCJQEYNAYHPBM-UVTDQMKNSA-N 258.302 3.721 30 40 CHEB CN(/N=N\c1ccccc1C#N)c1ccccc1C#N 100440386 DIBPLLICXLYNCI-HNENSFHCSA-N 261.288 3.565 30 40 CHEB C[C@@]1(C(=O)O)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3CC[C@H]12 100161179 DXXGHDAWCPTRPU-YALNPMBYSA-N 276.376 3.583 30 40 CHEB biogenic,in-vitro CCOc1ccc(/C=N/N2[C@@H](C)CCC[C@@H]2C)cc1OC 3290680 WCZKXQHIFZVOSB-WOHQBKTFSA-N 290.407 3.691 30 40 CHEB O=C(/C=C/c1ccc2nccnc2c1)c1ccccc1 4280301 MLZGULNJUUZRRX-VQHVLOKHSA-N 260.296 3.526 30 40 CHEB CCOc1ccccc1/C=C/C(=O)c1cccc(O)c1 8322403 FCWTUYPLFDKASY-ZHACJKMWSA-N 268.312 3.687 30 40 CHEB N#Cc1c([C@H]2CC=CCC2)c2c([nH]c1=S)CCC2 4548890 XOMFUEHMSLCFSH-JTQLQIEISA-N 256.374 3.928 30 40 CHEB CC(C)n1cc(C(=O)/C=C/N(C)C)c2cc(Cl)ncc21 72319664 JWMWYICOIUDZTP-AATRIKPKSA-N 291.782 3.529 30 40 CHEB in-vitro C[Si](C)(C)C#Cc1cncc(C#C[Si](C)(C)C)c1 196878532 OMCAATBUZCPFDC-UHFFFAOYSA-N 271.512 3.539 30 40 CHEB C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@H]23)[C@H]2CCC(=O)C=C12 263612173 XXHZEOGTFLSTGW-LDWIXNOPSA-N 286.415 3.943 30 40 CHEB CCCCC[C@H](O)C#Cc1ccccc1OC(F)(F)F 95633919 LVAZNTSYZQACDL-ZDUSSCGKSA-N 286.293 3.878 30 40 CHEB N#C[C@@H]1Sc2ccccc2N1C(=O)OCc1ccccc1 5765552 GLVZJFWLGMDNRY-HNNXBMFYSA-N 296.351 3.785 30 40 CHEB CCCNc1nc(SC)nc(-c2ccc(C)cc2)c1C#N 5607399 SJHNQSWIZHTVSY-UHFFFAOYSA-N 298.415 3.868 30 40 CHEB C(=N/Nc1ccccc1)\c1nnsc1-c1ccccc1 13407855 IRFITCFAXJQRDV-LFIBNONCSA-N 280.356 3.651 30 40 CHEB Oc1ccccc1/C=N/Nc1ncc(Cl)cc1Cl 4132076 YXWUTHWTGKYFAX-OMCISZLKSA-N 282.130 3.540 30 40 CHEB Cc1[nH]c2ccccc2c1/C=N/CCc1ccncc1 2337155 KVPFKORWQWBDNQ-XDHOZWIPSA-N 263.344 3.533 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)C12CC3CC(CC(C3)C1)C2 620313885 HWJJBDVJDRGLAE-CEYRACAXSA-N 285.431 3.912 30 40 CHEB C=CCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O 3153961 OVSSQUSCCSNERS-UHFFFAOYSA-N 280.371 3.988 30 40 CHEB Oc1ccc(/C=N/Nc2ccccc2C(F)(F)F)cc1O 7941410 ZTISURRTGUQEEF-QGMBQPNBSA-N 296.248 3.563 30 40 CHEB O=[N+]([O-])c1cccc(N/N=C2/CCCc3ccccc32)c1 103385772 IAYQGXMDGFFLGJ-VLGSPTGOSA-N 281.315 3.747 30 40 CHEB N#Cc1ccccc1CSc1ncnc2ccsc12 26963018 LIIUMZKTHMPLLX-UHFFFAOYSA-N 283.381 3.855 30 40 CHEB CCC(=O)C(C(=O)c1ccccc1)=C1Nc2ccccc2N1 102580685 KLGSIJQIZGFTOI-UHFFFAOYSA-N 292.338 3.598 30 40 CHEB CCC(=O)Nc1sc(CC#N)nc1-c1ccc(C)cc1 1462061 NRSSHJIBOJVVSP-UHFFFAOYSA-N 285.372 3.533 30 40 CHEB C[C@H](Nc1ncccc1C#N)c1ccccc1OC(F)F 26718686 JSBRHSXJBQERLV-JTQLQIEISA-N 289.285 3.728 30 40 CHEB O=C(O)c1cccc(/N=C/c2ccc(Cl)s2)c1 408966006 KVRJPIJHNNFPRN-VGOFMYFVSA-N 265.721 3.850 30 40 CHEB O=C1/C(=C\c2ccccc2)CCC[C@H]1CN1CCCCC1 173504 XFSQEKDTPJNBEF-DNKLCNGGSA-N 283.415 3.925 30 40 CHEB O=C(N=C1SCCS1)c1ccc(Cl)cc1Cl 5567875 BEUBMJNFNGDHMD-UHFFFAOYSA-N 292.212 3.970 30 40 CHEB CC(=O)C(=CNc1ccccc1)Cc1ccccc1 2049241030 DQBARYIJFARZTR-UHFFFAOYSA-N 251.329 3.814 30 40 CHEB N#Cc1cccc(C(=O)Nc2nc(-c3ccco3)cs2)c1 40111438 JOGIUWBONHIKSA-UHFFFAOYSA-N 295.323 3.527 30 40 CHEB CC(C)c1nc(NC[C@H]2CCCO2)c(C#N)c2c1CCCC2 20573193 NYKADQLVJNYZNH-CYBMUJFWSA-N 299.418 3.546 30 40 CHEB CC(C)(C)C1CCC(=Nn2cnc3ccccc3c2=O)CC1 6298148 PVZILMGMJVGRQO-UHFFFAOYSA-N 297.402 3.837 30 40 CHEB COc1ccc([C@H](NCc2cccc(C#N)c2)C2CC2)cc1 55043025 SSVMAENJCFIKSO-LJQANCHMSA-N 292.382 3.808 30 40 CHEB CCC[C@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC 100366704 KOEGLWOALZQQBJ-WFACEFRESA-N 292.419 3.917 30 40 CHEB CC1(C)[C@]2(C(=O)O)CC[C@@]1(C)/C(=N/Nc1ccccc1)C2 100745909 IQOTWUCLAKEYNN-IQXDWNFHSA-N 286.375 3.756 30 40 CHEB CCCCCCCCCCCC(=O)O[C@H](C)CO 104040057 SVWZGNLBKFWCMV-CQSZACIVSA-N 258.402 3.831 30 40 CHEB O=C(/C=C/c1ccc(F)c(F)c1)c1ccc(O)cc1 7718012 WXNYDNZGTWPJEY-KRXBUXKQSA-N 260.239 3.567 30 40 CHEB O=C(Nc1cccc(C#Cc2ccccc2)c1)c1ccoc1 12904993 FNXNCTGLQRTHQF-UHFFFAOYSA-N 287.318 3.932 30 40 CHEB C[C@H]1C[C@@H](C)CN(/C(S)=N\C2CCCCC2)C1 13865431 QLNVTSLHVPXNKC-TXEJJXNPSA-N 254.443 3.583 30 40 CHEB C=CCn1c(C)nnc1SCc1ccc(Cl)cc1 13989903 BTYOJNIPMYFMRW-UHFFFAOYSA-N 279.796 3.718 30 40 CHEB N#Cc1c(-c2ccccc2)cc2nc3ccccc3n2c1N 5827042 INCPKQPXGWNQOO-UHFFFAOYSA-N 284.322 3.608 30 40 CHEB aggregator C[C@H](NC(=O)CCc1ccc(F)cc1)c1cccc(C#N)c1 72304549 RYELGWSIESYSJN-ZDUSSCGKSA-N 296.345 3.507 30 40 CHEB C#CCN1C(=O)S/C(=C/c2ccc(C(C)(C)C)cc2)C1=O 409046003 HUNZIBFXTNFBMU-SDNWHVSQSA-N 299.395 3.654 30 40 CHEB CCc1cc(C)n(Cc2cccc(Cl)c2)c1C#N 78405337 GXEMXVPLRXGDDD-UHFFFAOYSA-N 258.752 3.932 30 40 CHEB C[C@@H]1CCCN(c2oc(-c3cccc(F)c3)nc2C#N)C1 96346375 XPWUWMFFGMQMKZ-LLVKDONJSA-N 285.322 3.589 30 40 CHEB Cc1cc(C#N)c(C)n1-c1cccc(C(F)(F)F)c1 32113358 LWWYFFJOUOFNTD-UHFFFAOYSA-N 264.250 3.985 30 40 CHEB N#C[C@@H](NCCc1ccccc1)c1ccc(Cl)cc1 20174277 DYQZDEGDBKRBCS-MRXNPFEDSA-N 270.763 3.737 30 40 CHEB CCCCCCCC(=O)C(=O)c1ccc(O)c(C)c1O 1563299 XMLTVZQCKWAKOX-UHFFFAOYSA-N 278.348 3.519 30 40 CHEB N#C[C@@H](c1ccccc1)c1ccc(-c2ccccc2)nn1 344015 VJCWBCVSDHHTFB-INIZCTEOSA-N 271.323 3.799 30 40 CHEB CN/C(=N\c1ccc(OC)cc1)c1ccc(Cl)cc1 50077918 FSYCDIRHLDUYKM-UHFFFAOYSA-N 274.751 3.646 30 40 CHEB Cc1cccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c1C 409203546 XTVRSTUYGBFIQW-CXUHLZMHSA-N 270.288 3.668 30 40 CHEB Cc1ccc(Nc2nnc(S[C@@H](C)C#N)s2)cc1 3469880 REFZYTNQSUBOFA-VIFPVBQESA-N 276.390 3.594 30 40 CHEB C=CCN(CC=C)C(=S)Nc1ccccc1CC 13824141 KAPZZLQDUOVHPR-UHFFFAOYSA-N 260.406 3.620 30 40 CHEB CCOc1ccc(/N=C/c2cccc(OCC)c2O)cc1 5273531 FUSQBEVWMYGKKT-LDADJPATSA-N 285.343 3.940 30 40 CHEB CCc1ccc(/C=N/Nc2cccc(Cl)n2)cc1 4550768 FBPIPZXLOYZLSZ-MHWRWJLKSA-N 259.740 3.743 30 40 CHEB COc1ccc(C(=O)/C=C(\C)Nc2ccccc2)cc1 32100317 YNUCPKBCLVNHBC-OUKQBFOZSA-N 267.328 3.894 30 40 CHEB CC(C)CCc1c(N)cc(C#N)n1Cc1ccccc1F 225854637 CGOLVWOJVVVWCI-UHFFFAOYSA-N 285.366 3.718 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)C1(c2ccc(F)cc2)CC1 620314855 SQPADFXIJVFUNV-IYBDPMFKSA-N 285.362 3.567 30 40 CHEB Cc1oc2cc(OCC#N)ccc2c(=O)c1-c1ccccc1 2412624 FCEZXYNFKPXFJN-UHFFFAOYSA-N 291.306 3.671 30 40 CHEB biogenic Cc1nc(NCc2ccccc2)c(C#N)c2c1CCCC2 20591063 ZBROFHPOHJSUBT-UHFFFAOYSA-N 277.371 3.753 30 40 CHEB CC(C)CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 570356 IPFDMGSSCFQFBB-SNVBAGLBSA-N 276.405 3.729 30 40 CHEB CCOC(=O)c1ccccc1NCc1ccccc1CC#N 1781005 ZZLOEMIURKPEGG-UHFFFAOYSA-N 294.354 3.541 30 40 CHEB COC(=O)c1ccccc1/N=C\c1cc(Cl)ccc1O 102928949 URJYPMDUSRVBJY-MFOYZWKCSA-N 289.718 3.583 30 40 CHEB N#Cc1c(CSc2ccc(O)cc2)cn2ccccc12 38078969 YARNJVQAZNMEFJ-UHFFFAOYSA-N 280.352 3.809 30 40 CHEB CC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccc(F)cc1 13635240 VJYLMYJHNSSPIA-UHFFFAOYSA-N 286.331 3.933 30 40 CHEB CN(/N=C/c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 408891845 CQDQEEWPHSZMDE-MHWRWJLKSA-N 289.722 3.719 30 40 CHEB N#CCCC[S@](=O)c1ccc(Cl)c(C(F)(F)F)c1 97164027 YMHLHWNOFWZZGT-GOSISDBHSA-N 295.713 3.770 30 40 CHEB CN=C(NC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 4268024 FXWUSIULDMSSAH-UHFFFAOYSA-N 276.424 3.583 30 40 CHEB biogenic C=CCOC(=O)c1ccc2c(c1)-c1ccccc1C2 216773112 INRGGPQODYKQMA-UHFFFAOYSA-N 250.297 3.601 30 40 CHEB O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NO 226290680 VXYROVICFNLCHP-ZZXKWVIFSA-N 298.125 3.772 30 40 CHEB N#Cc1cccc(CSc2nc3ccccc3[nH]2)c1F 95455404 WGFQDUVSDMSBRR-UHFFFAOYSA-N 283.331 3.866 30 40 CHEB Cc1cc(O)c(/C(=N/O)c2ccccc2)cc1Cl 5538755 SNDZFTQXOFSYMM-JQIJEIRASA-N 261.708 3.581 30 40 CHEB CCOC(=O)c1ccc(/N=C/c2ccccc2OC)cc1 131070 CWDFJALWJPSIIY-LDADJPATSA-N 283.327 3.623 30 40 CHEB CC(C)[C@@H](NC(=O)c1ccc(C#N)cc1)c1cccs1 7078168 OLFCKIZMHCZKNX-OAHLLOKOSA-N 284.384 3.747 30 40 CHEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)NCCc1ccccc1)C2 100261489 ZGPWSXZMGYKAKH-APWZRJJASA-N 283.415 3.728 30 40 CHEB C=C(C)CSc1nnc(C(C)C)n1Cc1ccco1 40477960 LNLHBPMQPKDHPJ-UHFFFAOYSA-N 277.393 3.711 30 40 CHEB C=C1[C@H](O)[C@@]23CC[C@@H]1C[C@@H]2[C@]12C=NC[C@@](C)(CCC1)[C@H]2CC3 103844809 UUTPNBAAXAQHKM-WVMNWVHYSA-N 299.458 3.991 30 40 CHEB COc1ccc(N/C=C/C(=O)c2ccc(F)cc2)cc1 104224452 DTUVIEABFAECQW-ZHACJKMWSA-N 271.291 3.643 30 40 CHEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1ccc(C(=O)O)cc1)C2 101404658 JINZAULNUUUWCJ-ACJLOTCBSA-N 299.370 3.706 30 40 CHEB Cc1ccc(CCCC(=O)Nc2sccc2C#N)cc1 48362960 CJPPBEFPCSXOQQ-UHFFFAOYSA-N 284.384 3.890 30 40 CHEB O=C1N/C(=N\c2ccc(Cl)c(Cl)c2)c2ccccc21 5731583 FYAMPAAHFQTEKD-UHFFFAOYSA-N 291.137 3.815 30 40 CHEB CCn1c(C)cc(/C=N/c2cc(C(=O)OC)ccc2C)c1C 409094205 BVDMWANMSRTTIU-YBFXNURJSA-N 298.386 3.970 30 40 CHEB CN(CCCCC#N)[C@@H](c1ccc(F)cc1)c1cccnc1 95395798 ZBPYEWKMXRDWTJ-SFHVURJKSA-N 297.377 3.936 30 40 CHEB O=C1S[C@H](c2ccccc2)N/C1=C/c1ccccc1 31672476 JKIIOFOLMSPCAU-ATGUSINASA-N 267.353 3.589 30 40 CHEB N#C[C@@H](c1ccccc1)c1ccc([N+](=O)[O-])cc1Cl 38635479 UGUGQRBDGGRJER-ZDUSSCGKSA-N 272.691 3.904 30 40 CHEB C[C@@H](NCc1cccc(C#N)c1)c1ccccc1F 32665016 YWNZZEZXRWDZOG-GFCCVEGCSA-N 254.308 3.548 30 40 CHEB CC(=O)C1=C(C)OC(C)=C[C@@]12Nc1cc(Cl)ccc1O2 40545389 UHGLWGHQEBIAEJ-HNNXBMFYSA-N 291.734 3.638 30 40 CHEB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OS(=O)(=O)c1ccccc1 5068878 JKHRVEWNCCTSDN-FVQBIDKESA-N 296.432 3.853 30 40 CHEB O=[N+]([O-])c1cccc(/C=N/c2cccc(Cl)c2)c1 18022322 OVBDZJKHSCHXBO-OQLLNIDSSA-N 260.680 3.999 30 40 CHEB Cc1cccc(C)c1NC(=S)N/N=C1/C[C@@H]2CC=C[C@@H]12 36187578 FCGGAAUHJYVYHQ-YHCLADQKSA-N 285.416 3.542 30 40 CHEB C=CCNC(=O)N[C@H](C)c1ccc(Cl)cc1Cl 26518073 QXKGOTSTRICNKZ-MRVPVSSYSA-N 273.163 3.540 30 40 CHEB CC(=O)c1cccc2c1NC1=C(C=N2)C(=O)CC(C)(C)C1 5137079 JTRUXFRWCVMMPB-UHFFFAOYSA-N 282.343 3.660 30 40 CHEB N#Cc1cccc(OCc2cccc3cccnc23)c1 20246551 SKACZPVITJXKMT-UHFFFAOYSA-N 260.296 3.685 30 40 CHEB CN(C)C[C@H]1CCC/C(=C/c2ccc(Cl)cc2)C1=O 1855922 FJZAXHOHOIQEFL-QLKUMGTLSA-N 277.795 3.654 30 40 CHEB N#Cc1cc(Cl)ccc1Oc1cccc(C(=O)O)c1 52859220 HDWIYYARUFAODH-UHFFFAOYSA-N 273.675 3.702 30 40 CHEB in-vitro C[C@H]1CCC[C@H](NC(=O)c2ccccc2SCC#N)C1 33183861 BZSPTDBNORWIMI-STQMWFEESA-N 288.416 3.611 30 40 CHEB CCCC[C@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)O 100366639 RRUIXALRRZOOAM-LVRXFXQPSA-N 278.392 3.829 30 40 CHEB O=C1C=CC(=O)[C@H]2[C@H]1C21[C@@H]2CCC[C@H](C2)[C@@H]2CCC[C@@H]1C2 103852673 PYBOBQJWBSDTGJ-YKWLKKDSSA-N 284.399 3.553 30 40 CHEB N#CC1(c2ccc(Cl)cc2Cl)CCOCC1 34940477 NRXQRJSCHKKGEX-UHFFFAOYSA-N 256.132 3.565 30 40 CHEB O=C(/C=C/c1csnn1)c1nc(-c2ccccc2)cs1 65611705 RVZZKPQMVLKFJQ-VOTSOKGWSA-N 299.380 3.558 30 40 CHEB CCOc1ccc2c(c1)O/C(=C\c1cccs1)C2=O 9575264 YGIOUBFZONVATG-ZROIWOOFSA-N 272.325 3.763 30 40 CHEB C#CCOc1ccc(CNc2ccc(C)cc2C)cc1OC 409117657 LURPSOSHQXLGKQ-UHFFFAOYSA-N 295.382 3.936 30 40 CHEB COc1ccc(Br)cc1OCCCCCC#N 95738554 HRXQKABLYNGBBZ-UHFFFAOYSA-N 298.180 3.920 30 40 CHEB CC1(C)Oc2ccccc2[C@H]2O[C@](C)(C#N)CC[C@@H]21 4023040 OCCKPAXCEIDZSF-BJJXKVORSA-N 257.333 3.608 30 40 CHEB C=CCNC(=O)N[C@@H](c1ccc(Cl)cc1)C(C)C 10035531 MSDCJKDSIFLZBC-CYBMUJFWSA-N 266.772 3.522 30 40 CHEB C[C@@H]1C[C@@H](C)CN(c2oc(-c3cccs3)nc2C#N)C1 551190 PYGOOUQVAULJMR-GHMZBOCLSA-N 287.388 3.757 30 40 CHEB CC(/C=C/c1ccco1)=N/Nc1ccc([N+](=O)[O-])cc1 28627738 YNAXMLAOOUQJLX-VDGJTISKSA-N 271.276 3.689 30 40 CHEB COc1cccc(/N=C/C=C2OC(C)(C)C(C)(C)O2)c1 15961428 NCLDADPWPBFRGN-LICLKQGHSA-N 275.348 3.843 30 40 CHEB Cc1cccc(NC(=O)N[C@H](CCC#N)c2ccccc2)n1 97378766 XMKKRYJCAHQFMF-OAHLLOKOSA-N 294.358 3.557 30 40 CHEB N#CCCCN1CCC(c2c[nH]c3cc(F)ccc23)CC1 78923074 XAEKRWDVBSMPCB-UHFFFAOYSA-N 285.366 3.790 30 40 CHEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccoc1 409071543 HAXURGIQLMVHAR-OMCISZLKSA-N 299.208 3.653 30 40 CHEB N#Cc1cc2c(nc1S)CC[C@@H](c1ccccc1)C2 68812745 HYCRABJLNHOJTQ-GFCCVEGCSA-N 266.369 3.514 30 40 CHEB C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@H]1C=CC2=O 245240587 QGMIMUFFHDLVHF-AJZFASEWSA-N 286.415 3.943 30 40 CHEB CCCCCCCNCc1cn(C(C)C)nc1C 256049757 BHONJFNWVFPCLR-UHFFFAOYSA-N 251.418 3.832 30 40 CHEB CCCC[C@@H](CC)[C@@H](O)C#Cc1cc(F)cc(F)c1 95631891 LDGQDOABAMPOAR-CJNGLKHVSA-N 266.331 3.894 30 40 CHEB C=CC[N+]1(C)C[C@H](C)/C(=N\Nc2ccccc2)C[C@@H]1C 1279954 GPOJJAKGYOUCID-KEKRRCIVSA-N 272.416 3.515 30 40 CHEB N#Cc1c(F)cccc1C(=O)CCc1ccccc1 575361710 IJWRIXVDHOYICX-UHFFFAOYSA-N 253.276 3.513 30 40 CHEB CC(=O)N(O)c1ccc(-c2cc3ccccc3[nH]2)cc1 1703978 AMBVBLSOZSVCJH-UHFFFAOYSA-N 266.300 3.577 30 40 CHEB CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=N\Cc1ccccc1 100931982 SPBAMFJNRQAYJR-BNXOIPGFSA-N 255.361 3.653 30 40 CHEB N#Cc1nc(-c2cccc3ccccc23)oc1N1CCCC1 546085 ZTXZRHANKMEEGT-UHFFFAOYSA-N 289.338 3.967 30 40 CHEB CC1(C)CC(=O)C2=C(C1)O[C@@]1(N3CCCC3)CCC[C@@H]2C1 68564714 VHIUYEXZHZPUKI-ACJLOTCBSA-N 289.419 3.642 30 40 CHEB N#Cc1ccsc1NC(=O)c1ccc(Cl)cc1 4330524 UVKHKMHWWOHXAZ-UHFFFAOYSA-N 262.721 3.525 30 40 CHEB Cc1ccc(CSc2nc(C)nc(C)c2C#N)cc1 22524553 NTIWQIBTGUECKS-UHFFFAOYSA-N 269.373 3.566 30 40 CHEB Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1C1CC1 409144868 PKISNLZVLJYHTR-UHFFFAOYSA-N 291.350 3.902 30 40 CHEB CC1=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@H]4O)[C@H]2CCC1=O 256442169 LKABUQNJWMHBKS-LXRBNPELSA-N 288.431 3.879 30 40 CHEB N#Cc1cccc(C(=O)N2CCC[C@H]2c2ccsc2)c1 36397942 GJUKZQRHGHDIBD-HNNXBMFYSA-N 282.368 3.597 30 40 CHEB CC(C)c1ccc(NC(=O)[C@@H](C#N)Cc2ccncc2)cc1 419774 HTSPRMZKKMTRQI-MRXNPFEDSA-N 293.370 3.526 30 40 CHEB C=CCSc1cc(C)c(C#N)c2nc3ccccc3n12 2585247 JXKNFYJHAARHDR-UHFFFAOYSA-N 279.368 3.946 30 40 CHEB COc1cc(/C=C/C(=O)c2ccccc2C)cc(OC)c1O 28913065 RCFZCYJNSYMWIN-CMDGGOBGSA-N 298.338 3.614 30 40 CHEB CCOc1ccc(/C=N/N=C/c2ccc(OCC)cc2)cc1 1610353 WKZGXABQISQTKD-IWGRKNQJSA-N 296.370 3.937 30 40 CHEB C=CCOc1c(C(=O)CC)cc2c(C)cc(=O)oc2c1C 2180730 QUJOFUVTYQQBLC-UHFFFAOYSA-N 286.327 3.567 30 40 CHEB CCOC(=O)CCCCCCC(=O)c1ccc(C#N)cc1 2379001 YWOXXIIYGFLHIF-UHFFFAOYSA-N 287.359 3.645 30 40 CHEB Cc1ccc(C)c(/N=C2/C(=O)Nc3ccc(C)cc32)c1 9425977 QRDNWYSQELCUND-UHFFFAOYSA-N 264.328 3.685 30 40 CHEB COc1ccc(OC)c(/C=C/C(=O)c2cccc(C)c2)c1 71977171 CZZNOWZVGKRFIE-VQHVLOKHSA-N 282.339 3.908 30 40 CHEB CC(C)c1ccc2oc(=O)c(C#N)c(C(C)C)c2c1 72220103 SOGKJXXYRXBFFP-UHFFFAOYSA-N 255.317 3.911 30 40 CHEB Cc1cccc(OCCn2c(C#N)cc(N)c2CC(C)C)c1 225861813 JTUJTIGXBCPGMM-UHFFFAOYSA-N 297.402 3.528 30 40 CHEB C[C@](O)(C#Cc1ccc(Cl)cc1)c1ccccc1 95631824 YWXXJGJYHPNMOP-INIZCTEOSA-N 256.732 3.599 30 40 CHEB N#Cc1cccc(/C=C/C(=O)N(C2CCCC2)C2CC2)c1 40090280 FUCCADHXCQPIMF-DHZHZOJOSA-N 280.371 3.505 30 40 CHEB CNc1nccc(-c2cccc(C(F)(F)F)c2)c1C#N 20405711 CCUJZBPSNVFFGI-UHFFFAOYSA-N 277.249 3.681 30 40 CHEB C/C(=N\O)c1cnc(-c2ccc(Cl)cc2)s1 5282638 YAEWZLMMWLHCTA-VGOFMYFVSA-N 252.726 3.662 30 40 CHEB C=C(C)c1nc(C#N)c(NCc2ccccc2Cl)o1 8915511 GHDAVCJPPXEBTL-UHFFFAOYSA-N 273.723 3.845 30 40 CHEB C(=N/c1ccc2c(c1)OCO2)\c1ccc2ncccc2c1 9439457 KTLFPDRMEGLYSM-VXLYETTFSA-N 276.295 3.714 30 40 CHEB Cc1cccnc1N/C=C/C(=O)c1ccc(Cl)cc1 32100132 WPKHLLKKINMBHZ-CSKARUKUSA-N 272.735 3.852 30 40 CHEB C#CCC[C@@H](O)CCCCCCCCCCC(=O)O 72228948 DNLHXABOBLHQOT-OAHLLOKOSA-N 268.397 3.746 30 40 CHEB Cc1cc(C#C[C@@](C)(O)c2ccccc2)ccc1Cl 95631693 QXICWFOQRSNEKA-QGZVFWFLSA-N 270.759 3.908 30 40 CHEB C/N=C(/NC(C)C)C(c1ccccc1)c1ccccc1 1590072 SRGNPBNJGQFCPR-UHFFFAOYSA-N 266.388 3.845 30 40 CHEB CCCCCC/C=C1\CC[C@@H](CN2CCCC2)C1=O 1626154 CJEGUCXDUFJFJJ-LRQZKABGSA-N 263.425 3.958 30 40 CHEB CCOC(=O)c1ccc(N/C=C2\CCCCCC2=O)cc1 6387334 NIXASCPKJXLGQD-WYMLVPIESA-N 287.359 3.692 30 40 CHEB CSc1nc(NCC(C)C)c(C#N)c(-c2ccccc2)n1 5607385 HLXASLSCZQYPLN-UHFFFAOYSA-N 298.415 3.805 30 40 CHEB COc1cc(/C=N/Nc2ccccn2)ccc1OCC(C)C 5687968 IGEFMKNAQJPRFA-YBFXNURJSA-N 299.374 3.571 30 40 CHEB C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C 39251873 ICTXHFFSOAJUMG-SWBPCFCJSA-N 298.426 3.637 30 40 CHEB N#Cc1ccc(-c2ccc(Oc3nccnc3C#N)cc2)cc1 69351513 FIAVQXZNGLSPSL-UHFFFAOYSA-N 298.305 3.679 30 40 CHEB C=C1OC(C2CCCCC2)=C(C(=O)OCC)[C@@H]1C 1571756 ITKCPHYITSVCND-SNVBAGLBSA-N 250.338 3.564 30 40 CHEB CCOc1ccc(/N=C/c2ccccc2O)c(S)c1 20841062 HSMOUZZQIBOUJH-MHWRWJLKSA-N 273.357 3.830 30 40 CHEB [O-]/[N+](=C\c1ccccc1)Cc1ccc2ccccc2c1 12959469 GFUUQRPEXPPPPX-UYRXBGFRSA-N 261.324 3.969 30 40 CHEB CC(C)c1nc([C@H](C)Nc2ncccc2C#N)cs1 95960922 DMJBANACWVFDKB-JTQLQIEISA-N 272.377 3.706 30 40 CHEB COCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 196972492 LUTCPWJLSYHHHM-UHFFFAOYSA-N 278.114 3.696 30 40 CHEB N#Cc1ccc(CSc2ccc3c(c2)OCCO3)cc1 3489526 NFVDQOPDMMRADA-UHFFFAOYSA-N 283.352 3.622 30 40 CHEB CN/N=C1\CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]12C 5369404 SBVFQTNRIXLYNI-ZJEWKWLFSA-N 298.430 3.824 30 40 CHEB CC[C@@H](C)Nc1oc(/C=C/c2cccc(OC)c2)nc1C#N 8326057 CLOGGAIKDLJZDY-IDVQTMNDSA-N 297.358 3.936 30 40 CHEB Oc1ccccc1/N=C\c1ccc(N2CCCC2)cc1 101749935 XVXUUDORRGUCQI-AQTBWJFISA-N 266.344 3.743 30 40 CHEB CC(/C=C(\O)c1ccccc1[N+](=O)[O-])=N\c1ccccc1N 100988308 JEAVRCQUGGXDAD-WBQIDJJASA-N 297.314 3.869 30 40 CHEB CCCCCCCCNC(=O)C1[C@H]2CCCC[C@@H]12 3159841 ROHFENCCRMZGFO-YIONKMFJSA-N 251.414 3.899 30 40 CHEB O=C1CCC/C1=C/Nc1cccc(C(F)(F)F)c1 409179268 QTTHCSDJPWEZDV-HJWRWDBZSA-N 255.239 3.754 30 40 CHEB Cc1ccc(C(=O)/C=C/c2cccc3nccnc23)cc1 35684048 DGPQQFBNCKOGID-MDZDMXLPSA-N 274.323 3.834 30 40 CHEB Clc1ccc(C#CCO[C@@H]2CCCCO2)cc1Cl 95633486 VIFHUCKPOCVXGS-CQSZACIVSA-N 285.170 3.888 30 40 CHEB C=CCCC(=O)c1ccc(OC)c(C(F)(F)F)c1 575360163 GGAFADVCBUXGIF-UHFFFAOYSA-N 258.239 3.863 30 40 CHEB COc1ccc(OC)c(C(=O)/C=C/c2sccc2C)c1 6341385 XDSSDNYEKLAZES-FNORWQNLSA-N 288.368 3.970 30 40 CHEB C/C(=N\Nc1ccc(C)c(Cl)c1)c1cccnc1 5163485 XWPPSDGZJLTNDL-GZTJUZNOSA-N 259.740 3.880 30 40 CHEB Cc1cc(C(F)(F)F)c(/C(=N\O)c2ccccc2)[nH]1 100110610 OZQOQSOFHWRZRI-WQRHYEAKSA-N 268.238 3.569 30 40 CHEB Clc1ccccc1/C=N\C[C@H]1COc2ccccc2O1 100390356 MRCAECHJWCINNN-OCTXWABXSA-N 287.746 3.599 30 40 CHEB C[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccc(F)cc1 8050829 XJPNYVOCWODNNX-JTQLQIEISA-N 285.278 3.779 30 40 CHEB C=CCc1c(O)ccc2oc(-c3ccccc3)cc(=O)c12 36633729 COVAYULFOQVVHL-UHFFFAOYSA-N 278.307 3.894 30 40 CHEB C=CCSc1nc2ccc(NC(C)=O)cc2s1 1573693 PDJDWJWCMNKRLR-UHFFFAOYSA-N 264.375 3.533 30 40 CHEB C=C[C@H](c1ccccc1)c1cc2c(cc1OC)OCO2 1581577 RZMZDKJSCCQYNY-CYBMUJFWSA-N 268.312 3.742 30 40 CHEB N#C[C@@H]1CC(c2ccc(Cl)cc2)=NN1c1ccccc1 4019513 XGZZRDBGAGFGKS-HNNXBMFYSA-N 281.746 3.847 30 40 CHEB Cc1cccc(N/N=C(/C#N)C(=O)c2ccc(Cl)cc2)c1 353285 ICJOGTPGIBFGSS-HKWRFOASSA-N 297.745 3.823 30 40 CHEB N#Cc1cc(C(F)(F)F)ccc1NCc1cccnc1 37333994 YCHJOQIINRZFBO-UHFFFAOYSA-N 277.249 3.584 30 40 CHEB CN(C)c1ccc(/C=C/C(=O)[C@@H]2C[C@@H](CC#N)C2(C)C)cc1 1410169 MABQUJOTXRTTCV-WNEOQSQQSA-N 296.414 3.911 30 40 CHEB O=C1CCC/C1=C/Nc1ccc(Br)cc1F 2383289 WQPQLYFPPHQPLT-FPLPWBNLSA-N 284.128 3.637 30 40 CHEB O=C1/C(=C\c2csnn2)CSc2ccc(Cl)cc21 48341570 KHZLHCVHOJWMSV-CLTKARDFSA-N 294.788 3.564 30 40 CHEB C(=N/Nc1nc2ccccc2[nH]1)\c1ccc2ncccc2c1 4864492 JIGHIAFVRABHKK-YBFXNURJSA-N 287.326 3.557 30 40 CHEB COc1ccc(C)cc1CN(C)Cc1ccc(C#N)cc1 9112911 NIMDOYRNUYTMRH-UHFFFAOYSA-N 280.371 3.507 30 40 CHEB C#CCC[C@@H](CC)OC(=O)C[C@H](C)c1ccccc1OC 79111817 CESXXTCMKNIMRV-LSDHHAIUSA-N 288.387 3.924 30 40 CHEB CCOc1cccc(/C=N/c2oc(C)c(C)c2C#N)c1 408586407 BSBSQINWUCLLMT-VCHYOVAHSA-N 268.316 3.917 30 40 CHEB N#CC1(NC(=O)c2ccc(Cl)cc2)CCCCCC1 12357030 RKMXYGODGMTYSM-UHFFFAOYSA-N 276.767 3.686 30 40 CHEB N#Cc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1 12999178 UTADKFJRRZDHFW-UHFFFAOYSA-N 253.692 3.755 30 40 CHEB O=C(/C=C/c1ccc2ccccc2n1)c1ccc(O)cc1 8792588 STEKRMLPVTWKTN-FMIVXFBMSA-N 275.307 3.837 30 40 CHEB biogenic CO[C@@H](/C(=N/O)c1ccc(Cl)cc1)c1ccccc1 100285450 GWIGKMUIRGDAEF-PWVLXBNSSA-N 275.735 3.906 30 40 CHEB C/C(=N\Nc1ccc2ccccc2n1)c1ccc(C)o1 20986086 ITOKBMSAUHAZMG-LDADJPATSA-N 265.316 3.972 30 40 CHEB Cc1cc(C=C2C(=O)CCCC2=O)c(C)n1-c1ccccc1 3177198 ALHLEMUQTSHVOW-UHFFFAOYSA-N 293.366 3.800 30 40 CHEB CC(C)(C#N)c1ccc(NC(=O)C[C@@H]2C=CCC2)cc1 25438768 JGUFZHPSGUELLR-CYBMUJFWSA-N 268.360 3.783 30 40 CHEB CCCCNC(=S)N/N=C/C=C(\C)CCC=C(C)C 3271542 LUJIFJJPECKBJK-KHCABHTPSA-N 281.469 3.929 30 40 CHEB Cc1ccc(NC(=S)N(CCC#N)CC(C)C)cc1C 3330335 SBRTWBIPBYYUEU-UHFFFAOYSA-N 289.448 3.872 30 40 CHEB COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccc(C)cc2)c1C 4729788 FRQVQZIKUPIBCG-MDZDMXLPSA-N 297.354 3.623 30 40 CHEB C=CCOc1cccc(NC(=O)CCc2ccc(F)cc2)c1 65749386 WOCHJXWMBWEXKM-UHFFFAOYSA-N 299.345 3.962 30 40 CHEB C=C[C@H](C)CCOC(=O)c1snnc1-c1ccccc1 223833012 DCKQNUXTPZVZIS-NSHDSACASA-N 288.372 3.574 30 40 CHEB CCCCC[C@@H](O)C#Cc1cc(F)cc(Cl)c1 95633320 JAHBCWMXXFNJDR-CQSZACIVSA-N 254.732 3.772 30 40 CHEB COc1ccc(/C=C\C(=O)c2ccccc2)cc1OC 5810740 LSHZPTCZLWATBZ-NTMALXAHSA-N 268.312 3.600 30 40 CHEB CCOc1ccc(/C=N\N=C/c2ccco2)cc1OCC 16919081 SAFRAPJUWWVAIR-WHYMJUELSA-N 286.331 3.530 30 40 CHEB COc1ccc(/N=C/c2ccccc2Br)cn1 12591484 IAKCRKWOWVTUQT-OVCLIPMQSA-N 291.148 3.603 30 40 CHEB Cc1ccsc1CN(C)c1snc(Cl)c1C#N 51376693 GVFKQKCNIZVMGD-UHFFFAOYSA-N 283.809 3.675 30 40 CHEB C#CCn1c(COc2cc(C)ccc2C)nc2ccccc21 6753156 ZTAJPOXUXYSSGP-UHFFFAOYSA-N 290.366 3.865 30 40 CHEB Cc1cc(C)c2c(c1)[C@H](NCc1cccc(C#N)c1)CCO2 71851003 FXPFMLJRVYNEOX-GOSISDBHSA-N 292.382 3.789 30 40 CHEB C=CCOc1ccc2ccccc2c1/C=C1/C(=O)ON=C1C 408934476 BALONXQJMVFVER-RVDMUPIBSA-N 293.322 3.721 30 40 CHEB C[C@@]1(CCc2ccccc2)CCN(c2ncccc2C#N)C1 75106849 RUZMFKYNCHVKAA-LJQANCHMSA-N 291.398 3.802 30 40 CHEB C=CCOC(=O)/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 226256745 YAVHBBCQNFMBEG-CSKARUKUSA-N 299.282 3.597 30 40 CHEB CCc1ccc2c(c1)/C(=N/Nc1ccc(C)cc1C)C(=O)N2 223726832 LZWLUEKNBQUABO-UHFFFAOYSA-N 293.370 3.634 30 40 CHEB Cc1ccc(Cn2nc(C3CCCCC3)c(C#N)c2N)cc1 225845768 BFFNGZGDFDLJLB-UHFFFAOYSA-N 294.402 3.741 30 40 CHEB CC(C)N1c2ccc(C=NO)cc2[C@@H](C)CC1(C)C 260567749 MPTRCHVMWXXKIQ-LBPRGKRZSA-N 260.381 3.995 30 40 CHEB O=C(/C=C/O/C=C/C(=O)c1ccccc1)c1ccccc1 2557635 LWJKKDKGPYSADF-PHEQNACWSA-N 278.307 3.796 30 40 CHEB C[C@H](CC(=O)Nc1ccc(C#N)cc1)c1ccccc1 7777757 LVRLCODWONCJHO-CYBMUJFWSA-N 264.328 3.691 30 40 CHEB C#CCCCCCCCCC(=O)NCc1ccco1 3616990 KAMUEWFRROTBEQ-UHFFFAOYSA-N 261.365 3.650 30 40 CHEB Oc1ccccc1/C=N/N=C\c1ccc(Cl)s1 8637429 WIHDQFSDRGDNHJ-GOBHWCIESA-N 264.737 3.560 30 40 CHEB COc1ccc(C(=O)/C=C/c2ccc(C)o2)cc1OC 71977189 SCYDXNFGNLRALO-BQYQJAHWSA-N 272.300 3.501 30 40 CHEB COc1cc(C)c(C#N)c(SCc2ccccc2)n1 95117463 QRXASVOLBSQBMU-UHFFFAOYSA-N 270.357 3.563 30 40 CHEB C=CCCC(=O)c1ccc(Br)c(C)c1 168403012 WOMRVUIVSWMPBX-UHFFFAOYSA-N 253.139 3.906 30 40 CHEB Cc1sc(/N=C/c2ccc([N+](=O)[O-])cc2)c(C#N)c1C 59333 BWSMPCSQNYWHFU-LZYBPNLTSA-N 285.328 3.895 30 40 CHEB Nc1ccc(C(=O)/C=C/c2ccc(Br)o2)cc1 4187960 YGUKGHIUNSUYLL-FNORWQNLSA-N 292.132 3.520 30 40 CHEB Cc1c(Cl)cccc1/N=C/c1cccc(O)c1O 65490 ZJBPWNQHWKYHOB-LZYBPNLTSA-N 261.708 3.810 30 40 CHEB C=CCOc1ccc(C(=O)Nc2cccc(OCC)c2)cc1 9817006 AUMQMZWEOPTTGM-UHFFFAOYSA-N 297.354 3.902 30 40 CHEB CC1=NC(=N)S/C1=N\Nc1cccc(C(F)(F)F)c1 12504666 IHCLRZBEXSQXJU-MKFXDKAFSA-N 286.282 3.573 30 40 CHEB C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccccc1O 18142358 QYDFMCKWCRZBTJ-ACCUITESSA-N 267.328 3.899 30 40 CHEB C/C(=N\Nc1cc(C)c2ccccc2n1)c1ccccn1 5392964 CVDUGZRMCGEUJY-DEDYPNTBSA-N 276.343 3.774 30 40 CHEB CCCN1CCC(=NNc2ccc(Cl)cc2)CC1 4933796 AUJBNBHJRPPNPE-UHFFFAOYSA-N 265.788 3.614 30 40 CHEB COc1cc(C#N)ccc1OCc1ccc(Cl)s1 19805054 WKUAPMKPLSLAGM-UHFFFAOYSA-N 279.748 3.861 30 40 CHEB O=C1NC(=N\c2ccc(F)cc2)/C(=C/c2cccnc2)S1 39886140 VEVZSEADCFFCBK-JYRVWZFOSA-N 299.330 3.748 30 40 CHEB C=CCc1cc(C(=O)NCC2=CCCCC2)ccc1OC 224125669 KCSOPGCWJVZVHE-UHFFFAOYSA-N 285.387 3.654 30 40 CHEB C#Cc1cc(C(F)(F)F)nc2ccc(Cl)cc12 685937682 NTPIOPASBYTVIG-UHFFFAOYSA-N 255.626 3.888 30 40 CHEB C=CCCCCCCCCC(=O)NC[C@@H]1CCCCO1 5022153 DMWUJSKSHBLVNC-INIZCTEOSA-N 281.440 3.979 30 40 CHEB CCOc1ccccc1N/C(C)=C/C(=O)c1cccnc1 15228263 JZJYNBHZDOABKY-ACCUITESSA-N 282.343 3.679 30 40 CHEB C/C(=N/O)c1ccc(Oc2ccc(/C(C)=N/O)cc2)cc1 17300839 XVOIJUAHDHHAAA-MJZABRMRSA-N 284.315 3.875 30 40 CHEB O/C(=N/C1CCC(F)(F)CC1)c1ccc2nsnc2c1 329500664 VUSVXFCQMLMPPB-UHFFFAOYSA-N 297.330 3.574 30 40 CHEB CC(C)CNc1oc(/C=C/c2ccc(F)cc2)nc1C#N 20446564 KSVZNAOSKYQCEJ-VMPITWQZSA-N 285.322 3.924 30 40 CHEB Cc1cc(C)c2c(c1)C(=O)/C(=C\c1ccccc1C(=O)O)C2 8665683 SIHGSIZDDRHKRD-ZROIWOOFSA-N 292.334 3.824 30 40 CHEB C[C@@H]1C[C@@H](C)CN(c2cc(C#N)c3ccccc3n2)C1 18194580 SOAQIDMASOAYAW-CHWSQXEVSA-N 265.360 3.589 30 40 CHEB Cc1ccc(N/N=C/c2ccc(C(=O)O)cc2)cc1Cl 5163487 PRCXRERQAJTNTE-RQZCQDPDSA-N 288.734 3.793 30 40 CHEB COc1ccccc1C/N=C/c1cc(Cl)ccc1O 5288045 PQLYKJDYLDMGDJ-LICLKQGHSA-N 275.735 3.673 30 40 CHEB C/C(=N\c1ccc(O)c(C)c1)c1cc2ccccc2oc1=O 68601451 XGWXFZLHLVACJX-XDHOZWIPSA-N 293.322 3.948 30 40 CHEB CC1C/C(=C\c2ccccn2)C(=O)/C(=C/c2ccccn2)C1 33402679 ZIDKQCBQNLSWTG-WSGPNKEYSA-N 290.366 3.943 30 40 CHEB Cc1ccc(Oc2c(N)cc(C#N)n2C(C)C)cc1C 225885526 XGXQRLYZWTWXNT-UHFFFAOYSA-N 269.348 3.932 30 40 CHEB CCCCCCCCNC(=O)c1ccc(OC)cc1OC 97941781 WCUILRNXIOTZRM-UHFFFAOYSA-N 293.407 3.794 30 40 CHEB C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@@H]1CC[C@@]2(C)O 263605196 PKRPUUPBMOSRJY-XIKSMUEASA-N 298.426 3.965 30 40 CHEB COc1ccc2c(c1)CCC/C2=N/OCc1ccccc1 103677307 YTSSZLVXESPBKE-HNENSFHCSA-N 281.355 3.952 30 40 CHEB CCOc1cc(/C=N/c2ccc(C)cc2)ccc1O 582198 RFODIOYWGPTBCL-GZTJUZNOSA-N 255.317 3.850 30 40 CHEB O/N=C/c1ccc(OCc2cccc(F)c2)c(Cl)c1 253576975 WMVYARBWBPYLGX-CAOOACKPSA-N 279.698 3.866 30 40 CHEB CC(C)=CC(=O)c1ccc(Br)cc1F 166080267 ABAFZXUDTQFJNY-UHFFFAOYSA-N 257.102 3.737 30 40 CHEB N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(Cl)c1 3611786 SHTFCCSZQQZEBZ-UHFFFAOYSA-N 274.663 3.912 30 40 CHEB N#Cc1c(-c2ccccc2)cn(-c2ccc(F)cc2)c1N 8436411 NXOKYSHEHZAFFI-UHFFFAOYSA-N 277.302 3.737 30 40 CHEB Cc1cc(/C=N/Nc2ccccn2)c(C)n1-c1ccccc1 5446493 BSXCFPSOTNGQCR-DEDYPNTBSA-N 290.370 3.935 30 40 CHEB Cc1ccc(C(=O)Nc2ccccc2SCCC#N)o1 95953534 XJMSTICFCHKNRO-UHFFFAOYSA-N 286.356 3.846 30 40 CHEB CCc1ccc(C(=O)/C=C\Nc2ccc(C(=O)O)cc2)cc1 16161453 VIDOTUHMAPQVEY-QXMHVHEDSA-N 295.338 3.756 30 40 CHEB C[C@H]1Oc2ccccc2C=C1/C=C/C(=O)c1cccc(O)c1 12892270 SKOSFKFNBCGVID-WTNCMQEWSA-N 292.334 3.996 30 40 CHEB biogenic COc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(C)s1 95785 RWERSXFWMABESE-RIYZIHGNSA-N 276.317 3.724 30 40 CHEB C=CCNC(=O)c1cc2sccc2n1Cc1ccccc1 4970935 UYXGNZGIRJJZHF-UHFFFAOYSA-N 296.395 3.667 30 40 CHEB COc1ccccc1/N=C/c1ccc(N2CCCC2)o1 59138161 ANMHZMLQACSAOH-SFQUDFHCSA-N 270.332 3.639 30 40 CHEB O/N=C\c1ccc(OCc2ccccc2Cl)cc1 100250141 RIXPNWPKNIZOHD-SXGWCWSVSA-N 261.708 3.727 30 40 CHEB CC1(C)[C@@]2(c3ccccc3)[C@@H]3[C@H]([C@H]4O[C@H]34)[C@]12c1ccccc1 101043603 XUXASCGAKCXBGC-XGFOFXRLSA-N 288.390 3.929 30 40 CHEB N#CCSc1ccsc1C(=O)Nc1ccc(F)cc1 3047307 CJHXFUVDTRNCRD-UHFFFAOYSA-N 292.360 3.755 30 40 CHEB N#Cc1ccc(NC(=O)N2CCC[C@H]2c2ccccc2)cc1 12908872 WMPDUIXOWVZFOJ-KRWDZBQOSA-N 291.354 3.927 30 40 CHEB CCc1nc(/C=C2/Cc3ccccc3C2=O)c2ccccn12 96055520 CBKATJUUVOUBBC-OWBHPGMISA-N 288.350 3.719 30 40 CHEB Cc1cc(C(=O)O)ccc1N/C=C/C(=O)c1ccccc1 409181452 ARIFIPNKZSNRKO-MDZDMXLPSA-N 281.311 3.502 30 40 CHEB Cc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)c(C)c1 83309088 SPZHPDCPKBHYIR-SXGWCWSVSA-N 270.288 3.668 30 40 CHEB O=C(O/N=C\c1cc(Cl)nc(Cl)c1)c1ccccc1 33376849 YFCFHXCAFCBTLM-PXNMLYILSA-N 295.125 3.579 30 40 CHEB Oc1ccc2ccccc2c1/C=N/N=C/c1ccco1 1709322 PXAYNARPDOREBP-ODPUSEOTSA-N 264.284 3.591 30 40 CHEB CCCCCCCCC/C=C(\CC(=O)O)C(=O)O 1758036 XMNQOFCTLYALPR-ZRDIBKRKSA-N 256.342 3.613 30 40 CHEB O=C1C=C(O)C[C@@H](c2ccc(Cl)c(Cl)c2)C1 4328622 GUAGWXTVNDXCMH-MRVPVSSYSA-N 257.116 3.882 30 40 CHEB CO[C@H](/C(=N/O)c1ccc(Cl)cc1)c1ccccc1 100285452 GWIGKMUIRGDAEF-JEFCNZTNSA-N 275.735 3.906 30 40 CHEB CCN(C[C@@H](C)C#N)C(=O)Nc1cc(C)cc2cccnc12 92146588 XZQSDXOFMKDKLR-ZDUSSCGKSA-N 296.374 3.557 30 40 CHEB C=C(C)CN(CC)C(=O)N[C@@H](c1ncc(C)s1)C1CC1 74703168 AWJPBGZMASTOLF-CYBMUJFWSA-N 293.436 3.510 30 40 CHEB CC(C)n1c(C#N)cc(N)c1Oc1ccc(Cl)cc1 225882116 PBALFBLKWMQDPX-UHFFFAOYSA-N 275.739 3.969 30 40 CHEB CCOc1ccc(N/C=C2\CCCCCC2=O)cc1 6246866 JNNIFJPVCXMJCB-OUKQBFOZSA-N 259.349 3.914 30 40 CHEB O=C(O/N=C/c1ccccc1Cl)c1cccnc1Cl 165183 SEHSCFZLRPRUMR-CAOOACKPSA-N 295.125 3.579 30 40 CHEB O=C(C=Cc1ccc2ccccc2n1)c1ccncc1 1857775574 UJJUKZPBUMCSJZ-UHFFFAOYSA-N 260.296 3.526 30 40 CHEB N#Cc1nc(-c2cccs2)oc1NCCc1ccccc1 544490 VOHJGRSRBPHBFC-UHFFFAOYSA-N 295.367 3.929 30 40 CHEB c1csc(C/N=C2/SCCN2C2CCCCC2)c1 105338652 QXYYVHPOUVOBJW-CCEZHUSRSA-N 280.462 3.986 30 40 CHEB N#Cc1ccc(NCc2coc(-c3ccccc3)n2)cc1 102679381 BNKQDJSAYUNIJN-UHFFFAOYSA-N 275.311 3.825 30 40 CHEB N#Cc1cccc(CN[C@H](c2ccccc2)c2ccccn2)c1 25420632 TWHHMXCCNFVUET-HXUWFJFHSA-N 299.377 3.832 30 40 CHEB CC(=O)CSC(F)=C(C(F)(F)F)C(F)(F)F 4141945 LDWHMJVRGKAIHK-UHFFFAOYSA-N 270.169 3.614 30 40 CHEB N#Cc1cccc(CSc2nc(-c3ccccc3)n[nH]2)c1 17819781 GXCBADPQEGBBEU-UHFFFAOYSA-N 292.367 3.636 30 40 CHEB CCCCn1c(C#N)cc(N)c1Oc1cccc(C)c1 225879809 FPIMAHRISPQVHS-UHFFFAOYSA-N 269.348 3.843 30 40 CHEB N#CC1(C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 44225586 RUXDTZJFLMTPFZ-UHFFFAOYSA-N 278.311 3.721 30 40 CHEB Cc1ccc(C)c(Oc2c(N)cc(C#N)n2C(C)C)c1 225884911 JBBSNNUCFLCVDL-UHFFFAOYSA-N 269.348 3.932 30 40 CHEB N#Cc1ncc(C(F)(F)F)cc1-c1ccc(F)cc1 47203963 KRNCOVYVVTYUSW-UHFFFAOYSA-N 266.197 3.778 30 40 CHEB N#Cc1cnc2c(Br)c(F)ccc2c1Cl 16697145 CMCMGCDFPWBRAH-UHFFFAOYSA-N 285.503 3.661 30 40 CHEB O=C(c1ccccc1F)C(F)(F)C(F)(F)C(F)(F)F 575361945 SURMUDBZUCCVLU-UHFFFAOYSA-N 292.125 3.841 30 40 CHEB Cc1ccc(C/N=C/c2c(Cl)nc3sccn23)cc1 100334780 KXCVXUAOQIAFBH-CXUHLZMHSA-N 289.791 3.977 30 40 CHEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccc3c(c1)OCO3)C2 7010310 UHQWAQMBHPJBTQ-KZULUSFZSA-N 299.370 3.736 30 40 CHEB O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1N1CCC(Cc2ccccc2)CC1 100971136 GIXGRJSQBBRWLF-GZBFZNMPSA-N 298.430 3.570 30 40 CHEB CCOC(=O)c1ccc(/N=C\c2ccccc2)cc1 100336537 UEDPIABBBXACGR-ATVHPVEESA-N 253.301 3.614 30 40 CHEB CCOc1ccc(/N=C/c2ccc(OC)c(OC)c2)cc1 100242775 LDNOVENRJPFKJQ-LDADJPATSA-N 285.343 3.853 30 40 CHEB C=CCSc1nnc(-c2ccccc2F)n1C1CC1 12886878 WTEZUMOGEOQDMM-UHFFFAOYSA-N 275.352 3.697 30 40 CHEB C=CCN1C(=O)/C(=C/C(C)=C/c2ccco2)SC1=S 17022735 ZAHPGZNQNDGXFE-RFDRRPSGSA-N 291.397 3.613 30 40 CHEB C[C@H](N/C(=N\C1CC1)NCc1ccccc1)c1ccccc1 72271847 ARPJEJKCCNNEMB-HNNXBMFYSA-N 293.414 3.645 30 40 CHEB Oc1ccccc1/N=C\c1cccn1-c1ccccc1 408856305 JXEHMZBDTCOFQM-AQTBWJFISA-N 262.312 3.934 30 40 CHEB C#CCOc1cccc(/C=N\c2ccc(OCC)cc2)c1 409216430 LCHZTOQNDWZZGU-RGEXLXHISA-N 279.339 3.848 30 40 CHEB CC[C@H]1CC[C@H](C(=O)Oc2ccc(C#N)cc2)CC1 248165186 NTTNYGMLOVNUEY-MQMHXKEQSA-N 257.333 3.680 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)CCc1cccc(Cl)c1 620313933 JYBMCPATERWSPO-IYBDPMFKSA-N 289.806 3.982 30 40 CHEB COc1ccc(/N=C/c2ccc(O)c(Cl)c2)cc1 8116531 YFWSQVQHQQIGDE-CXUHLZMHSA-N 261.708 3.805 30 40 CHEB CCN(CCC#N)C(=S)Nc1cccc2ccccc12 5807687 OTAYPKMFWJETQQ-UHFFFAOYSA-N 283.400 3.772 30 40 CHEB Cc1ccc(/C=N/N(C)c2cc(C)c(C#N)c(Cl)n2)cc1 12447483 KRRPLZLEMQRERS-VXLYETTFSA-N 298.777 3.694 30 40 CHEB N#C[C@H](c1ccccc1)c1ccc(-c2ccccc2)nn1 344017 VJCWBCVSDHHTFB-MRXNPFEDSA-N 271.323 3.799 30 40 CHEB Cc1nc2c(c3[nH]c4ccccc4c13)/C(=N\N)CC(C)(C)C2 100749337 IHBRBXKSIBNSBE-HMAPJEAMSA-N 292.386 3.660 30 40 CHEB biogenic C[C@H](Oc1ccccc1C#N)c1nnc(-c2ccccc2)o1 5281657 AMIYIMRRVSMFHG-LBPRGKRZSA-N 291.310 3.748 30 40 CHEB COc1ccc(/N=C/c2cc3cc(C)ccc3[nH]c2=O)cc1 18032121 AOWCZJIJPQAVHM-YBFXNURJSA-N 292.338 3.596 30 40 CHEB N#C[C@@H](OC(=O)c1ccccc1)c1cnc2ccccc2c1 28294817 WYJJMOGUJWYEJL-QGZVFWFLSA-N 288.306 3.656 30 40 CHEB CCc1ccc([C@@H]2CCCCN2CC2(C#N)CC2)o1 95452711 WXAOWGFVKOGBFP-AWEZNQCLSA-N 258.365 3.673 30 40 CHEB C/C(=N\c1ccc(O)cc1C)c1cc2ccccc2oc1=O 68601580 DHLJICDRVODJRT-XDHOZWIPSA-N 293.322 3.948 30 40 CHEB CCOc1ccccc1/C=C/C(=O)c1ccccc1OC 32128256 UHHPKKJIROVGNF-OUKQBFOZSA-N 282.339 3.990 30 40 CHEB C=CCOc1c(Cl)cc(CN[C@H](C)CC)cc1OC 6540811 WQKFQVKGXWDKGI-LLVKDONJSA-N 283.799 3.802 30 40 CHEB Cc1ccc(F)cc1NC(=O)O/N=C(\Cl)C(C)C 8445346 IPWGXHOJRNOZAV-WJDWOHSUSA-N 272.707 3.891 30 40 CHEB CN(c1c(F)cc(C#N)cc1F)C1CCCCC1 60196906 UICZCIZCFZTBQQ-UHFFFAOYSA-N 250.292 3.605 30 40 CHEB CCOC(=O)[C@@H](C#N)[C@](C)(c1ccccc1)c1cccs1 532591 QBFZSHHTOKKTFK-PBHICJAKSA-N 299.395 3.757 30 40 CHEB O=[N+]([O-])c1cccc(/C=N\C23CC4CC(CC(C4)C2)C3)c1 104282699 RWMVKKOPISOYEP-WQRHYEAKSA-N 284.359 3.983 30 40 CHEB N#Cc1cccc(OC(=O)c2cccc3ccccc23)c1 68969976 AQMUQQJCVWDGAI-UHFFFAOYSA-N 273.291 3.931 30 40 CHEB CCCCCCCCN/N=C(\C)CCCCCO 104088026 WROXKNBGOAXNPO-BMRADRMJSA-N 256.434 3.865 30 40 CHEB C#CC(CC)(CC)NC(=O)/C=C/c1nc2ccccc2s1 7780340 JSOOKUHZWLCXRH-VAWYXSNFSA-N 298.411 3.618 30 40 CHEB Cc1ccc(C(=O)O[C@H](C)C(C)(C)C#N)cc1Cl 84182881 DWNZECINYPKSAC-SNVBAGLBSA-N 265.740 3.744 30 40 CHEB O=[N+]([O-])c1cc(/C=N/c2ccc3ncccc3c2)ccc1O 408965662 WYCBDIAACQOAHX-VCHYOVAHSA-N 293.282 3.599 30 40 CHEB CCOc1cc(/C=N/Nc2ccccc2)cc(Cl)c1O 43776114 XMXICJJBSCGSLA-LICLKQGHSA-N 290.750 3.890 30 40 CHEB FC(F)Oc1ccc(/N=C2/SC[C@H]3CCCCN23)cc1 17747637 XFWMSFHUQYHVCQ-HKOCCSETSA-N 298.358 3.877 30 40 CHEB CO/C=C1\CCc2c(ccc3cc(OC)ccc23)C1=O 6379031 MICOFICETPMCPE-ZRDIBKRKSA-N 268.312 3.508 30 40 CHEB O/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1 129465 SHNIRXYDMJCBIS-AYSLTRBKSA-N 257.133 3.532 30 40 CHEB Cc1nc(NC2CCCCC2)c(C#N)c(C)c1Cl 19933885 QYQRZNYZZVNBBG-UHFFFAOYSA-N 263.772 3.968 30 40 CHEB N#CCc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1 27133303 IZZBHJFSMVMUPB-UHFFFAOYSA-N 298.773 3.977 30 40 CHEB CC/C(=C/C(=O)c1ccncc1)Nc1ccccc1 408751406 MVRPASHSUXRHKT-OWBHPGMISA-N 252.317 3.670 30 40 CHEB COc1ccc(/C=N/CC[C@@H]2CCOC(C)(C)C2)cc1 4785658 TYSWNJMEOLDUIV-QFGUUYLXSA-N 275.392 3.709 30 40 CHEB CCN(/N=C/c1ccc(C#N)cc1)c1ccc(C)cc1 7014932 WERSGWKLPJRZSG-CPNJWEJPSA-N 263.344 3.727 30 40 CHEB C=CCN(CC=C)Cc1c(C)nc2c(CC)cccc2c1O 8926972 CYJNTTWKELBNNS-UHFFFAOYSA-N 296.414 3.985 30 40 CHEB C=CCOc1cccc(NCc2c(CC)nn(C)c2CC)c1 95975137 NNSFUIWZOHCURM-UHFFFAOYSA-N 299.418 3.722 30 40 CHEB Oc1ccc(/C=N/Nc2ccccc2)cc1Br 5603824 YNYPKCPLMKNSDV-OQLLNIDSSA-N 291.148 3.601 30 40 CHEB CCCC[C@H](CC)COC(=O)c1ccc(C#N)cc1 32218452 WCSLSHWMXWFWGN-ZDUSSCGKSA-N 259.349 3.931 30 40 CHEB Cc1cccc(/C=N\Nc2cc(C)nc3ccccc23)n1 5390049 JZQLJIMOVVEHPB-WQRHYEAKSA-N 276.343 3.693 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](CC)c1ccccc1 620313875 HNDULSJMFNHZNS-IXDOHACOSA-N 269.388 3.890 30 40 CHEB C/C(=N\Nc1cc(C)c2ccccc2n1)c1ccc(N)cc1 5516438 OQOAAIHGUCFZMK-FYJGNVAPSA-N 290.370 3.962 30 40 CHEB C=CCNCc1ccc(OCCc2ccccc2)c(OC)c1 7540114 JIDBXBWXEVWVPR-UHFFFAOYSA-N 297.398 3.592 30 40 CHEB N#Cc1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1 2632677 BKIVWKDBKHZYNU-UHFFFAOYSA-N 288.709 3.532 30 40 CHEB N#Cc1ccc(-c2csc(-c3ccncc3)n2)cc1 23623208 QICJTWFELAYJKK-UHFFFAOYSA-N 263.325 3.744 30 40 CHEB C=CCCc1csc(-c2cccc(-c3nnc(N)o3)c2)n1 90065537 AAXDSCBYKPHTGE-UHFFFAOYSA-N 298.371 3.561 30 40 CHEB COc1ccc(/N=C\c2ccc(N3CCCC3)o2)cc1 408853879 YZEDJWWZUAEJLI-ATVHPVEESA-N 270.332 3.639 30 40 CHEB COc1ccc2cc(CC#N)ccc2c1Br 72226982 ZNEXNLYYMCHTPA-UHFFFAOYSA-N 276.133 3.677 30 40 CHEB CC[C@H](C)C[C@](C)(O)C#Cc1cccc(Cl)c1 95631765 FVPPLEHOTLMUSG-SWLSCSKDSA-N 250.769 3.879 30 40 CHEB Cc1ccc(C)c(N/N=C(\C#N)c2nc3ccccc3[nH]2)c1 16290949 BKBBAANPFSDAEZ-CJLVFECKSA-N 289.342 3.520 30 40 CHEB Cc1ccc(C(=O)/C=C/Oc2cccc([N+](=O)[O-])c2)cc1 16291692 ROTRTXXMYBAFQE-MDZDMXLPSA-N 283.283 3.679 30 40 CHEB O=C(Nc1cccc2ccccc12)O/N=C/c1ccccn1 1627459 YJZMXEFEUCTOLS-XDHOZWIPSA-N 291.310 3.817 30 40 CHEB N#Cc1ccc(C(=O)/C=C/c2ccccc2)cc1F 575361877 QFPRQEIHWRVRHC-RMKNXTFCSA-N 251.260 3.593 30 40 CHEB Cc1nnc(SCc2ccc(C#N)cc2Cl)s1 5669906 ITSTWLJUPKWCRV-UHFFFAOYSA-N 281.793 3.664 30 40 CHEB N#CC(C#N)[C@H](CC(=O)c1ccccc1)c1ccccc1 79914 UJNRFMIPHRZNRJ-QGZVFWFLSA-N 274.323 3.707 30 40 CHEB N#Cc1ccccc1NC(=O)/C=C/c1ccccc1Cl 579416 HYQGJOQEGNMXFN-MDZDMXLPSA-N 282.730 3.864 30 40 CHEB CC(C)(C)c1nnc(SCc2ccccc2C#N)o1 42570648 ZVPIXRGOCSPQBZ-UHFFFAOYSA-N 273.361 3.531 30 40 CHEB O=C(O/N=C1\CCCc2ccccc21)c1cccs1 1396228 OZJFSGBZCSPKRN-DTQAZKPQSA-N 271.341 3.646 30 40 CHEB Cc1sc2ncnc(Nc3ccc(C#N)cc3)c2c1C 3285885 JTKPZVYRIQMXQH-UHFFFAOYSA-N 280.356 3.923 30 40 CHEB C=CCN(C(=O)c1ccc(C)c(OC)c1)c1ccccc1 58505100 LKBDENOZBVUKRX-UHFFFAOYSA-N 281.355 3.836 30 40 CHEB N#Cc1ccc(N2CCC[C@H]2c2ccsc2)c([N+](=O)[O-])c1 48262745 LDGDIENVCMIJJY-ZDUSSCGKSA-N 299.355 3.869 30 40 CHEB Cc1n[nH]c(C)c1CNc1ccc(C#N)c(C(F)(F)F)c1 78806377 CAYSJLBLTFMAAY-UHFFFAOYSA-N 294.280 3.529 30 40 CHEB C[C@@H](Cc1ccccc1Cl)Nc1ccc(C#N)cn1 49320917 LXHFBCIZGTZDHH-NSHDSACASA-N 271.751 3.650 30 40 CHEB Clc1ccc(/N=C/c2n[nH]nc2-c2ccccc2)cc1 5635438 WSTRWDRPEZWSAB-LICLKQGHSA-N 282.734 3.876 30 40 CHEB O=C1O/C(=N/c2ccccc2Cl)c2ccccc21 17157857 HAEUQTCAKDDCQP-DTQAZKPQSA-N 257.676 3.589 30 40 CHEB FC(F)(F)c1cccc2c(NCCS)ccnc12 36533622 CFAVLBQTJRINFY-UHFFFAOYSA-N 272.295 3.595 30 40 CHEB Cc1ccc(C[C@@H](C#N)Sc2nc(C)cs2)cc1 39976031 CJNSETWWTAGAPZ-ZDUSSCGKSA-N 274.414 3.987 30 40 CHEB Cc1ccccc1[C@@H](C#N)C(=O)CCc1ccccc1 37344240 OMPAPUTUDHNMRD-QGZVFWFLSA-N 263.340 3.804 30 40 CHEB in-vitro Cc1ccc2c(c1)/C(=N\c1ccc(C)c(C)c1)C(=O)N2 13855875 CGGQOBXQUQKYEZ-UHFFFAOYSA-N 264.328 3.685 30 40 CHEB Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C#N)c(C)c1 5476004 RVBPVUMAQKCJKO-AWEZNQCLSA-N 294.354 3.581 30 40 CHEB Cc1c(C(=O)c2cccs2)c2ccccn2c1CCC#N 6588628 PDMYVLXTMUYGER-UHFFFAOYSA-N 294.379 3.996 30 40 CHEB CN/C(=N\c1ccc(C)cc1)c1ccc(Cl)cc1 5698492 UJBBBVSBCGQUOM-UHFFFAOYSA-N 258.752 3.946 30 40 CHEB N#Cc1ccc(/C=C2/CCOc3ccc(F)cc3C2=O)cc1 96988698 QGYIYIULWNCVPJ-ZROIWOOFSA-N 293.297 3.746 30 40 CHEB C#CC[C@H](OC(=O)CCc1ccsc1)C(C)(C)C 95942829 ZFKATAOUUKZLHT-ZDUSSCGKSA-N 264.390 3.662 30 40 CHEB C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@]21C 306122888 ZXSWTMLNIIZPET-UIWVKPTASA-N 288.431 3.879 30 40 CHEB N#CC1CCN(C(=O)c2ccccc2-c2ccccc2)CC1 61585217 VCCHFGQBNPIGGF-UHFFFAOYSA-N 290.366 3.729 30 40 CHEB N#Cc1c(N)ncc(-c2ccccc2)c1-c1ccccc1 39242301 MVUNSHITUDZHSC-UHFFFAOYSA-N 271.323 3.869 30 40 CHEB CC1(C)OB(/C=C\c2ccc(Cl)cc2)OC1(C)C 196047446 CQJXSSVRGHRVOK-KTKRTIGZSA-N 264.561 3.985 30 40 CHEB N#Cc1c(/N=C/c2ccc(F)cc2)sc2c1CCC2 100507582 CESMVEOICYAICI-GIJQJNRQSA-N 270.332 3.998 30 40 CHEB C=C(C)CN(CC)CCC(=O)Nc1cc(C)cc(C)c1 2765011 SRMWKLXVEJHMNN-UHFFFAOYSA-N 274.408 3.530 30 40 CHEB CCCCCCCCNC(=O)c1ccc2nccnc2c1 101673772 YDDGFWVBIQRMRL-UHFFFAOYSA-N 285.391 3.720 30 40 CHEB C=CCNC(=O)CSCc1c(Cl)cccc1Cl 57684147 CZJGHTDSCBEJGH-UHFFFAOYSA-N 290.215 3.529 30 40 CHEB C=C(C)COc1nc(-c2ccco2)c2c(c1C#N)CCC2 12324872 YUOLJYTWFKYWOF-UHFFFAOYSA-N 280.327 3.657 30 40 CHEB Cc1c(C(=O)c2ccccc2)c2ccccn2c1CCC#N 3179390 PPTRYKVKHTWEFI-UHFFFAOYSA-N 288.350 3.935 30 40 CHEB C/C(=C\C(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1 5816501 FBBWLHDSYQXDLI-ACCUITESSA-N 295.338 3.656 30 40 CHEB CC(C)(CCC#N)CNc1cccc(OCCF)c1 95429334 CTCDWEIBAZIDAI-UHFFFAOYSA-N 264.344 3.777 30 40 CHEB C#C[C@]1(C)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21O 226823227 VKHFGXZPLZDTIU-OMQSBVIBSA-N 296.410 3.613 30 40 CHEB Cc1cc(C)c(C#C[C@@](C)(O)c2ccccc2)cc1C 95633885 IXXKNHDEFWCFBR-LJQANCHMSA-N 264.368 3.871 30 40 CHEB C=CCN(CC=C)c1ccc(Br)cc1F 95915667 XENFEGDWPMDOCT-UHFFFAOYSA-N 270.145 3.767 30 40 CHEB O=C1C[C@H]2c3[nH]c4ccccc4c3CCN2C2=C1CCCC2 16974349 BLVVEUZLBYQHQX-KRWDZBQOSA-N 292.382 3.868 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccccc2C)c(OC)c1 8322506 ATKDLTIJTXLGOY-PKNBQFBNSA-N 282.339 3.908 30 40 CHEB N#Cc1ccc(OC(=O)/C(F)=C(\F)c2ccccc2)cc1 137013 HKKSFKHSLDOYDZ-CCEZHUSRSA-N 285.249 3.771 30 40 CHEB COc1ccc(C(=O)/C=C/Nc2cccc(C)c2)cc1OC 5006836 RLDLZUVPKFWQFF-MDZDMXLPSA-N 297.354 3.821 30 40 CHEB CC(C)N(/C(F)=N/C(=O)Oc1ccc(F)cc1)C(C)C 12401551 FHIYQJNUCJSAMM-GHRIWEEISA-N 284.306 3.769 30 40 CHEB O=C(/C=C/c1ccccc1)C(=O)/C=C/c1ccccc1 16991034 XCFBXZJFMURWRR-PHEQNACWSA-N 262.308 3.551 30 40 CHEB CN(C)C[C@@H]1CCC/C(=C\c2ccc(Cl)cc2)C1=O 17255031 FJZAXHOHOIQEFL-UELRPHRMSA-N 277.795 3.654 30 40 CHEB CC(=O)Nc1ccc(C(=O)/C=C/c2cccs2)cc1 23175886 QHJJXKQSCIFPAM-CMDGGOBGSA-N 271.341 3.603 30 40 CHEB C=CCOc1ccccc1C(=O)N[C@H](C)c1ccccc1 40068020 SPJJUAOEFGWCTG-CQSZACIVSA-N 281.355 3.742 30 40 CHEB CC[C@@H](C)C[C@](C)(O)C#Cc1ccc(Cl)cc1 95631803 SDIHILKRUILLIW-IUODEOHRSA-N 250.769 3.879 30 40 CHEB N#Cc1cc(-c2cccc(F)c2C(F)(F)F)ccn1 117578199 CQDAODALTKNUKM-UHFFFAOYSA-N 266.197 3.778 30 40 CHEB CCCCn1c(C#N)cc(N)c1Sc1ccccc1 225887658 RZCHIFPVVUANMS-UHFFFAOYSA-N 271.389 3.893 30 40 CHEB C=CCOc1ccc(/C=N/OCc2ccccc2C#N)cc1 408593025 OENNNGGWEZPWQT-DEDYPNTBSA-N 292.338 3.674 30 40 CHEB CCCCCCCCCC(C(=O)OCC)C(=O)OCC 103601604 JRPGECJKHZKZMO-UHFFFAOYSA-N 286.412 3.870 30 40 CHEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\N(O)c1ccccc1 100367305 MGUFBGGZIPDVJW-JAVQZPJPSA-N 271.360 3.791 30 40 CHEB COc1cccc2c(/C=N/O)c(-c3ccccc3)[nH]c12 59513082 MQJFDBKAGBDHJS-LICLKQGHSA-N 266.300 3.652 30 40 CHEB Cc1ccc(/N=C/c2nc3ccccc3n2C)c(C)c1 6187850 SRSAICQKOWHOIV-WOJGMQOQSA-N 263.344 3.941 30 40 CHEB CCOC(=O)c1ccccc1N/C=C1/CCC[C@H](C)C1=O 409181257 AJIMDVTYUBOZHX-KLDSGFLGSA-N 287.359 3.548 30 40 CHEB Oc1ccccc1/N=C\c1ccc(N2CCCC2)c(F)c1 409074043 ROWZSWBITZJPJP-UNOMPAQXSA-N 284.334 3.882 30 40 CHEB CN(C)CCC(=O)/C=C\c1ccc(Cl)c(Cl)c1 17110164 XWQAAEJKXMTCSO-HYXAFXHYSA-N 272.175 3.527 30 40 CHEB N#Cc1ccc(COc2ccc(Cl)cc2C=O)cc1 15423239 DNJWLHCUZRYLFG-UHFFFAOYSA-N 271.703 3.603 30 40 CHEB C[C@](O)(C#Cc1ccccc1)c1nc2ccccc2s1 1609990 VFSCCYZXUILMBQ-KRWDZBQOSA-N 279.364 3.556 30 40 CHEB CC1CCN(c2oc(-c3cccs3)nc2C#N)CC1 529023 TVJCKNYYOVPZGS-UHFFFAOYSA-N 273.361 3.511 30 40 CHEB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C\Nc1ccccc1C(=O)O 100364406 HQZFNBAHDOKMNO-YHWQZAKVSA-N 299.370 3.706 30 40 CHEB C#CCOc1cccc(CNc2ccccc2C)c1 409111554 DGZAPSKBBDYPRW-UHFFFAOYSA-N 251.329 3.619 30 40 CHEB C[C@H]1C[C@@H](C)CN(c2oc(Cc3ccccc3)nc2C#N)C1 13554708 FPYWORUYQDIISA-OKILXGFUSA-N 295.386 3.619 30 40 CHEB CCOc1ccc(C(=O)/C=C/c2cccc(O)c2)cc1 8321622 VOFODISALASXES-IZZDOVSWSA-N 268.312 3.687 30 40 CHEB CN(C)c1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1 5333923 QIJHFXFAZCYBGP-LFYBBSHMSA-N 296.326 3.557 30 40 CHEB in-vitro N#Cc1ccc(CN2CCC[C@@H]2c2cccs2)cc1 14168770 NNGGGJAZXPSVTK-OAHLLOKOSA-N 268.385 3.957 30 40 CHEB Cc1cccc(-n2ccnc2SC[C@H](C#N)CCC#N)c1 66401299 BJXBWJZCQWWLSU-AWEZNQCLSA-N 296.399 3.716 30 40 CHEB CSc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1 4926103 XUGZUZBJSJRMDL-MHWRWJLKSA-N 286.356 3.553 30 40 CHEB COCc1nc2cc(NCc3cc(C#N)cs3)ccc2o1 80342552 YPFJJCATZQTXLG-UHFFFAOYSA-N 299.355 3.519 30 40 CHEB C=C(C)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 16310577 HGVINADSRFXGIV-UHFFFAOYSA-N 287.384 3.829 30 40 CHEB CC(C)=N/N=C(/C(=O)c1ccccc1)c1ccccc1 8649907 GYOHRLSGRLBLFQ-KNTRCKAVSA-N 264.328 3.754 30 40 CHEB C=C(C)[C@@H]1Cc2c(C)nn(C(=O)/C=C/c3ccccc3)c2C1 4026523 GURCTJFTCBNJBJ-ZNFPLGDCSA-N 292.382 3.836 30 40 CHEB biogenic N#Cc1ccsc1C(=O)N(CC1CC1)c1ccccc1 84243063 AITZYWKQSCDLDK-UHFFFAOYSA-N 282.368 3.677 30 40 CHEB C[C@H](C#N)OCCCC(F)(F)C(F)(F)C(F)(F)F 1772820794 BPVZGFVPXFSAFR-ZCFIWIBFSA-N 281.171 3.528 30 40 CHEB O=C(/C=C\Nc1ccc(Cl)cn1)c1ccccc1 5899513 MYURRXYKACSVNU-HJWRWDBZSA-N 258.708 3.544 30 40 CHEB CCOc1ccc(N/C=C2/CCC[C@H](C)C2=O)cc1 3639278 KTFLXIKJNXGNBE-KLDSGFLGSA-N 259.349 3.770 30 40 CHEB CN1/C(=C/C=C2C=CC(=O)C=C2)C(C)(C)c2ccccc21 201329321 JDSFIEKGBFHVTD-QGOAFFKASA-N 277.367 3.919 30 40 CHEB O=[N+]([O-])c1cc(/N=C/c2ccccc2F)ccc1F 15133922 PRXUNZATBIJBKH-LZYBPNLTSA-N 262.215 3.624 30 40 CHEB COc1ccccc1N/C=C/C(=O)c1ccc(C)cc1 222863 VYJSAMZYHJRUIM-VAWYXSNFSA-N 267.328 3.812 30 40 CHEB Cn1c(SCc2ccc(C#N)cc2)nnc1C1CCCC1 8730528 XJJSVXZOBSANKA-UHFFFAOYSA-N 298.415 3.637 30 40 CHEB N#Cc1ccc(OCC(=O)c2ccc(Cl)s2)cc1 2644059 VWDCIIWLUVRLBM-UHFFFAOYSA-N 277.732 3.535 30 40 CHEB Cc1ccc2cc(/C=N/c3ccccc3C)c(=O)[nH]c2c1 1262042 KLZBFYODKGDFRX-YBFXNURJSA-N 276.339 3.896 30 40 CHEB COc1cc(C#N)ccc1OCc1ccc(F)cc1Cl 12928595 BHPHYXXCTPPOMH-UHFFFAOYSA-N 291.709 3.938 30 40 CHEB c1ccc(N/N=C2/CCCCc3ccccc32)nc1 7993883 LYWCVYBBSOAHCJ-SDXDJHTJSA-N 251.333 3.624 30 40 CHEB N#CC12CCC(NC(=O)OCc3ccccc3)(CC1)CC2 199686447 AMPXLEPLPYICLE-UHFFFAOYSA-N 284.359 3.529 30 40 CHEB N#Cc1ccc(N2CCCc3ccccc32)c([N+](=O)[O-])c1 5125266 LTUMAKDIELFRBR-UHFFFAOYSA-N 279.299 3.551 30 40 CHEB COc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)c(O)c1 16952675 FBEVRNKVAMTEHP-RMKNXTFCSA-N 293.322 3.778 30 40 CHEB Cc1nnc(Oc2ccc(C#N)cc2)c2ccccc12 13023030 QNVUJHVPGBRPCI-UHFFFAOYSA-N 261.284 3.602 30 40 CHEB Cc1cc(C(=O)Nc2ccc(OCC#N)cc2)c(C)s1 25915530 JWUWNFIRHLRWEX-UHFFFAOYSA-N 286.356 3.520 30 40 CHEB Cn1ccnc1/C=C/C(=O)c1ccc(Cl)c(Cl)c1 57737282 OMYJXXSMISAAMI-SNAWJCMRSA-N 281.142 3.623 30 40 CHEB Cc1cccc(/N=C/c2ccc(OCC(=O)O)cc2)c1C 409213323 ULFJKNOETQUKMC-VCHYOVAHSA-N 283.327 3.517 30 40 CHEB CCn1c(N/N=C(/C)c2ccccc2)nc2ccccc21 408692111 DQVINISZEIAMGD-UYRXBGFRSA-N 278.359 3.892 30 40 CHEB CCOc1ccccc1/C=C/C(=O)c1ccccc1 32107547 ICDGTQZUZLBPQV-OUKQBFOZSA-N 252.313 3.981 30 40 CHEB C=CCNC(=O)OCC1c2ccccc2-c2ccccc21 91294582 DUTZXTJPEKETHY-UHFFFAOYSA-N 279.339 3.711 30 40 CHEB CS/C(S)=N\N=C(C)/C=C\c1ccccc1 5503073 OTMJGESYFHYIST-AGMBNHQJSA-N 250.392 3.725 30 40 CHEB N#Cc1ccccc1CN1CC[C@@H](c2ccccc2)C1 50266840 QDEXUOWOFQTGHS-GOSISDBHSA-N 262.356 3.548 30 40 CHEB N#Cc1cccc(NC(=O)CCc2ccc(Cl)cc2)c1 11373712 BPOZIUVJSGMSMX-UHFFFAOYSA-N 284.746 3.783 30 40 CHEB Cc1nn(C)c(C)c1/N=C/c1ccc(Br)cc1 1093693 ZQJMYNBSBBJQMD-OVCLIPMQSA-N 292.180 3.550 30 40 CHEB CCc1ccc(C(=O)[C@H](C#N)C(=O)c2ccc(C)s2)cc1 102763747 DTVQQFBBIZAEIO-AWEZNQCLSA-N 297.379 3.824 30 40 CHEB CC[C@@H](C)C(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1 12773511 BRWSWGLSERRZNJ-LLVKDONJSA-N 299.399 3.590 30 40 CHEB CSc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1 4188203 RMFPZJBQZMODMX-XNTDXEJSSA-N 287.344 3.763 30 40 CHEB CCC(CC)C(=O)Nc1sc2c(c1C#N)CCCC2 4144818 FXLNDFDCEBCIIG-UHFFFAOYSA-N 276.405 3.873 30 40 CHEB O/N=C(\c1ccc(Cl)cc1Cl)N1CCCCC1 4481367 HRNGWGNPIOCPIE-NTCAYCPXSA-N 273.163 3.615 30 40 CHEB O=[N+]([O-])c1cccc(CO/N=C/c2cccc(Cl)c2)c1 408592408 MJBBGHLSJRZVBE-CXUHLZMHSA-N 290.706 3.799 30 40 CHEB O[C@@](C#CCN1CCCCC1)(c1ccccc1)C1CCCC1 38880635 WORSCAWCTJLXQL-FQEVSTJZSA-N 297.442 3.554 30 40 CHEB C=CCNC(=S)Nc1ccc2cc3ccccc3nc2c1 409189996 PMHBUGQKVFKJJO-UHFFFAOYSA-N 293.395 3.860 30 40 CHEB O=C1/C(=C\c2ccc(O)cc2)CCC[C@@H]1CN1CCCCC1 31872008 VQLDGNPJEQIDME-VZVUQDNOSA-N 299.414 3.631 30 40 CHEB N#C[C@H]1CCC[C@H](Nc2ccc(SCCCO)cc2)C1 252499618 SCVMXRDKWAUQJV-ZFWWWQNUSA-N 290.432 3.655 30 40 CHEB CC(/C=C/c1ccc(O)cc1)=N\Nc1ccccc1 5480199 ULOARKXXWIYQHW-UBFQYUKBSA-N 252.317 3.893 30 40 CHEB C=C(Cl)CC[N+](C)(C)CC#Cc1ccc(Cl)cc1 1741336 MMISNMASGZVWHU-UHFFFAOYSA-N 283.222 3.911 30 40 CHEB CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/Nc1ccc(Cl)nn1 102412464 BRJGSYJIEZZPME-LQCIKDSQSA-N 276.771 3.520 30 40 CHEB N#Cc1ccc(OCCOc2ccc3ncccc3c2)cc1 65206066 KYOHVRLCVDEVKB-UHFFFAOYSA-N 290.322 3.564 30 40 CHEB N#C[C@@H](c1nc2ccccc2[nH]1)c1nc2ccccc2s1 8863420 SJHDRTCEBQYPLA-JTQLQIEISA-N 290.351 3.828 30 40 CHEB CCCCCCCSc1nnc(-c2ccccc2)n1N 97993310 SIVCENCOCXUBHW-UHFFFAOYSA-N 290.436 3.721 30 40 CHEB C=CCOc1cc(OC(F)(F)F)ccc1Br 42750116 CGEIKOBUYRGXOE-UHFFFAOYSA-N 297.070 3.913 30 40 CHEB CCCCc1ccc(C#CCO[C@H]2CCCCO2)cc1 95633291 RNWISPWCLQRKLK-SFHVURJKSA-N 272.388 3.924 30 40 CHEB C=CCN1CCC(N[C@H]2c3ccccc3CC[C@H]2C)CC1 95460388 RRBABYHXSBPLKG-DNVCBOLYSA-N 284.447 3.550 30 40 CHEB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OS(=O)(=O)c1ccccc1 5068883 JKHRVEWNCCTSDN-CWRNSKLLSA-N 296.432 3.853 30 40 CHEB Cc1ccccc1C/N=C/c1cc(Cl)ccc1O 5292083 ZTBVBDQULFCDNZ-LICLKQGHSA-N 259.736 3.973 30 40 CHEB COc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1OC 6341186 LIDHZROEHHJVMZ-SOFGYWHQSA-N 286.302 3.739 30 40 CHEB N#Cc1cccc(CN[C@H]2CCC[C@H](C(F)(F)F)C2)c1 35257515 YHSDTLVFNVCCLX-KBPBESRZSA-N 282.309 3.769 30 40 CHEB C=C(C)c1nc(C#N)c(N/N=C/c2cccc(Cl)c2)o1 27562382 QOZBAVDMAIKWER-CAOOACKPSA-N 286.722 3.679 30 40 CHEB CSc1cccc(C(=O)Nc2sccc2C#N)c1 4517536 HDVIUMCPUGHNSN-UHFFFAOYSA-N 274.370 3.594 30 40 CHEB COc1cc(Br)ccc1-c1ccc(C#N)o1 57353750 KVPVNQRZUIFUKT-UHFFFAOYSA-N 278.105 3.589 30 40 CHEB COc1ccc(CN(C)/N=N\c2ccc(C#N)cc2)cc1 104181933 JILBEADYFRIZPK-HNENSFHCSA-N 280.331 3.698 30 40 CHEB COc1ccccc1CN/N=C(\C)c1ccc(C)cc1C 20762398 CHEHUODLNXFISJ-HMMYKYKNSA-N 282.387 3.826 30 40 CHEB Cc1sc(NC(=O)Oc2ccccc2)c(C#N)c1C 12997576 ICTLCRJYSUBUDC-UHFFFAOYSA-N 272.329 3.848 30 40 CHEB N#Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1 6375120 IYMRFDHFEGICMF-UHFFFAOYSA-N 262.268 3.557 30 40 CHEB N#Cc1cc([N+](=O)[O-])ccc1NC1CCCCCC1 4905903 GMYQFWCCTIYLPJ-UHFFFAOYSA-N 259.309 3.601 30 40 CHEB CN1/C(=C/C(=O)c2cccnc2)C(C)(C)c2ccccc21 33281909 IKLHALRILQBKSP-GZTJUZNOSA-N 278.355 3.576 30 40 CHEB CCCCC[C@@H](O)C#Cc1ccccc1OC(F)(F)F 95633920 LVAZNTSYZQACDL-CYBMUJFWSA-N 286.293 3.878 30 40 CHEB C=CCS/C(=N\C#N)S/C=C/C(=O)c1ccccc1 13466814 WUAIMQCCXPDRPL-QBTNJIBQSA-N 288.397 3.872 30 40 CHEB N#Cc1ccc(CSc2nc(-c3ccccc3)n[nH]2)cc1 5210095 YXSXZMCSVFURNT-UHFFFAOYSA-N 292.367 3.636 30 40 CHEB C=CCCC(=O)c1ccc(Br)cc1F 166085570 JIPWZTJHXNAJPN-UHFFFAOYSA-N 257.102 3.737 30 40 CHEB CC/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1O 5482117 ZBZUIUSBQCLGOF-OBGWFSINSA-N 299.330 3.835 30 40 CHEB CCc1cccc2c1NC(=O)/C2=N\Nc1ccc(Cl)cc1 223732454 VHXMXGFLTNHJSM-UHFFFAOYSA-N 299.761 3.671 30 40 CHEB CC1(C)C[C@]2(C)O[C@@H]2[C@@]2(C1)N=N/C(=N/c1ccccc1)O2 5641313 MFTSRMJYWLCCSA-UGCKXEJLSA-N 285.347 3.830 30 40 CHEB CC(C)(C)[C@@](O)(C#Cc1ccccc1)c1ccccc1 34543919 QMLXYBCCWSQGBH-LJQANCHMSA-N 264.368 3.972 30 40 CHEB Cc1c(F)cccc1NC(=O)Nc1cccc(C#N)c1 51354512 UBKRVARXZIDVHE-UHFFFAOYSA-N 269.279 3.650 30 40 CHEB CCCCc1ccc(C(=O)/C=C/c2cnn(C)c2)cc1 32888146 ZDRXGQHNEHVOBY-DHZHZOJOSA-N 268.360 3.659 30 40 CHEB N#Cc1cccc2c(-c3ccc4c(c3)CCCC4)n[nH]c12 96361317 LINGOPQHELDLIA-UHFFFAOYSA-N 273.339 3.980 30 40 CHEB CC1(C)C[C@@]2(N=N/C(=N\c3ccccc3)O2)[C@@H]2O[C@]2(C)C1 67957239 MFTSRMJYWLCCSA-XMSIQLNJSA-N 285.347 3.830 30 40 CHEB Cc1cc(Cl)ccc1C#C[C@@](C)(O)c1ccccc1 95633437 NUMWNIIEJVYOEL-QGZVFWFLSA-N 270.759 3.908 30 40 CHEB Cc1ccc(Cl)cc1C#C[C@@](C)(O)c1ccccc1 95631744 VCYJYMMWVGVFIM-QGZVFWFLSA-N 270.759 3.908 30 40 CHEB CCCN(CCC#N)c1ccc(Br)c(F)c1 95915921 ONFHJXKJMINERC-UHFFFAOYSA-N 285.160 3.718 30 40 CHEB Cc1ccccc1/C=N/c1cc([N+](=O)[O-])ccc1F 95470 RDUHEPFQQOUJPX-CXUHLZMHSA-N 258.252 3.793 30 40 CHEB Cc1ccc(C)c(N[C@@H](C)C(=O)Nc2cccc(C#N)c2)c1 7041977 WLDBGSLCNKHPEP-AWEZNQCLSA-N 293.370 3.614 30 40 CHEB O=C(C=C(O)c1ccc(F)cc1)c1ccc(F)cc1 1857790844 WYHRBBCFYJXBRN-UHFFFAOYSA-N 260.239 3.747 30 40 CHEB COC(=O)c1ccc(/C=N/C23CC4CC(CC(C4)C2)C3)cc1 4304822 INHGUDLRTQDEDH-UDWIEESQSA-N 297.398 3.861 30 40 CHEB CC(C)(C)c1ccc(/C=C2/C(=O)C3CCN2CC3)cc1 12368757 FKNRNAOCQXKYEJ-VBKFSLOCSA-N 269.388 3.620 30 40 CHEB N#Cc1cc(-c2cc(F)ccc2C(F)(F)F)ccn1 117576428 JHAYCXSBPBEBAF-UHFFFAOYSA-N 266.197 3.778 30 40 CHEB C=CCc1cc(C(=O)N(C)C2CCCCC2)ccc1OC 20112405 PMAHBCPIJCXIFQ-UHFFFAOYSA-N 287.403 3.828 30 40 CHEB N#Cc1ccc(COC(=O)c2ccc(F)cc2Cl)cc1 3269276 LRPXYNGUWAELOQ-UHFFFAOYSA-N 289.693 3.708 30 40 CHEB Cc1ccc(/C=C/C(=O)c2ccc3c(c2)CCO3)s1 12823526 BZMVIVDEXHUEMB-AATRIKPKSA-N 270.353 3.888 30 40 CHEB CC(=O)C(C(=O)c1ccccc1)=C1SCCCS1 47391 IZPGDEBNIHTPOE-UHFFFAOYSA-N 278.398 3.540 30 40 CHEB biogenic O=[N+]([O-])C(=C\Nc1ccccc1)/C=N/c1ccccc1 17222847 JRILXDXGEUHSAS-AJGWWKNYSA-N 267.288 3.619 30 40 CHEB N/C(S)=N/c1ccc(C23CCC(CC2)CC3)cc1 6512292 QLVPVRXWCUMOEH-UHFFFAOYSA-N 260.406 3.784 30 40 CHEB O=C1C(Cl)=C(Cl)C[C@]2(Cl)[C@@H]3C=C[C@H](C3)[C@@]12Cl 100666335 OALPGBHXUVVIAG-FBNFEOQTSA-N 297.996 3.810 30 40 CHEB Cc1c(C(=O)O[C@H](C)C#N)oc2c1ccc1ccccc12 3432157 RNTQLWRKHVRWQQ-SNVBAGLBSA-N 279.295 3.963 30 40 CHEB C[C@@H](c1ccccc1)N(C)CCOc1ccc(C#N)cc1 39987629 YZBVZRUUTSBPCV-HNNXBMFYSA-N 280.371 3.630 30 40 CHEB CC1=C/C(=N\NC(=S)NC2CCCCC2)CC(C)(C)C1 5444614 ICHDTMCIZWZFKQ-NBVRZTHBSA-N 293.480 3.906 30 40 CHEB Cc1cc(/N=C/c2cccn2C)ccc1Br 409101668 XBDFYSXFMWKEFB-OQLLNIDSSA-N 277.165 3.847 30 40 CHEB COc1cccc(/C=N/c2ccc(NC(C)=O)cc2)c1C 71782765 ZHZLBKCGFBRQOF-WOJGMQOQSA-N 282.343 3.713 30 40 CHEB CC(C)N1c2ccc(C=NO)cc2[C@H](C)CC1(C)C 260567743 MPTRCHVMWXXKIQ-GFCCVEGCSA-N 260.381 3.995 30 40 CHEB CCOc1cc(/C=C/C(=O)c2ccccc2)ccc1OC 57817095 PPUGGOHJTJFXOY-PKNBQFBNSA-N 282.339 3.990 30 40 CHEB Sc1nnc(C2CCCCC2)n1/N=C\c1cccs1 1244289 NRQAYODBARNDDA-ZROIWOOFSA-N 292.433 3.558 30 40 CHEB CC(Nc1ccc(C)cc1)=C1C(=O)CC(C)(C)CC1=O 100727721 VBSLKPBGALBECA-UHFFFAOYSA-N 271.360 3.639 30 40 CHEB CCOc1ccc(C(=O)/C=C/Nc2ccc(OC)cc2)cc1 51318782 HDDJNMFUHCPYCW-OUKQBFOZSA-N 297.354 3.902 30 40 CHEB Cc1nc2c(o1)C(=O)c1ccccc1/C2=N\c1ccccc1 100042424 UPEHKUQHXSSQQA-HMMYKYKNSA-N 288.306 3.697 30 40 CHEB N#CCCCCN(Cc1ccc(O)cc1)Cc1ccco1 71915659 REIMQHJYBBSBDJ-UHFFFAOYSA-N 284.359 3.681 30 40 CHEB Cc1cc(/C=N/c2ccc3ncccc3c2)c(C)n1C 408780126 SUWRWTYFDLIQMY-YBFXNURJSA-N 263.344 3.941 30 40 CHEB N#Cc1ccccc1-c1nc2ccc(F)cc2s1 45923234 OPZCFSPIOWMIIS-UHFFFAOYSA-N 254.289 3.974 30 40 CHEB N#Cc1cccc(-c2nc3ccc(F)cc3s2)c1 45923189 LHJQOVILVUSVKE-UHFFFAOYSA-N 254.289 3.974 30 40 CHEB C=C1C(=O)OC(C)(C)[C@H]1c1ccc(Cl)c(Cl)c1 2031883 WCANOPPHPLNDNK-LLVKDONJSA-N 271.143 3.969 30 40 CHEB CC(C)Oc1ccc(C/N=C/c2ccccc2O)cc1 57411857 YUKOJZKZDGZABM-LDADJPATSA-N 269.344 3.799 30 40 CHEB N#Cc1nccnc1Oc1ccc(-c2ccccc2)cc1 54380163 DGMUECXNEXGQLE-UHFFFAOYSA-N 273.295 3.808 30 40 CHEB C[C@@H]1CCc2ccccc2N1Cc1ccc(C#N)cc1 15303964 CPAVSIMDGBOXFC-CQSZACIVSA-N 262.356 3.900 30 40 CHEB CCCC[C@@H](C(=O)c1ccccc1)[n+]1ccccc1 1664855 YFXUFCAXKZVOHN-INIZCTEOSA-N 254.353 3.588 30 40 CHEB O[C@H]1[C@@H]2CCC[C@@H]1[C@@H](c1ccccc1)[C@]13CCCC[C@@]21O3 102805799 DNEOQBWZOLXNQO-RWLNFDPSSA-N 284.399 3.643 30 40 CHEB COc1ccc(/N=C/c2ccc(SC)cc2)cc1N 3236738 DMCUHUGEPKYKES-LICLKQGHSA-N 272.373 3.750 30 40 CHEB CCCCCCCCCC(=O)Nc1nccc(C)n1 8452231 OGODQPKDJIXXKK-UHFFFAOYSA-N 263.385 3.864 30 40 CHEB O=C1/C(=C(\O)C(F)(F)F)CCC/C1=C\c1cccc(O)c1 4397255 HHAHQKPPDRWHNC-BCBKQYOUSA-N 298.260 3.903 30 40 CHEB Cc1n[nH]c2c1[C@H](C)C1=C(C[C@H](c3cccs3)CC1=O)N2 18197828 NQFWDQMXEDUHLS-WPRPVWTQSA-N 299.399 3.709 30 40 CHEB C#CCOc1ccc(CNc2cccc(C)c2C)cc1OC 409115309 IOPIBPKLOHCVFV-UHFFFAOYSA-N 295.382 3.936 30 40 CHEB C=CCOc1cccc(NC(=O)c2cccc(F)c2)c1 48948398 HWDVGEMXGHGBHR-UHFFFAOYSA-N 271.291 3.643 30 40 CHEB N#CCCCOc1ccc(Cl)cc1Br 19473215 UOYBOUKDLNQCIU-UHFFFAOYSA-N 274.545 3.785 30 40 CHEB C#CCOc1c(OC)cccc1-c1nc2ccccc2s1 5015726 YFAYCENPNNJMQO-UHFFFAOYSA-N 295.363 3.984 30 40 CHEB Cc1ccsc1/C=N/Nc1ccc(C(F)(F)F)cn1 6297220 OALUTXSPJUVBQQ-REZTVBANSA-N 285.294 3.916 30 40 CHEB CCCCCn1nc(C)c(/C=N/Nc2ccccn2)c1C 5446088 COCCKYQFMMBPTH-LDADJPATSA-N 285.395 3.531 30 40 CHEB N#Cc1ccc(C(=O)Nc2nc3c(F)cccc3s2)cc1 4331545 RJYJWQDFHWGXPH-UHFFFAOYSA-N 297.314 3.559 30 40 CHEB COc1cccc(/C=N/[C@@H](C)c2sc(C)nc2C)c1O 102140615 SXPTXZISOCMZTL-VKPPLCHCSA-N 290.388 3.654 30 40 CHEB Cc1cccc(-c2nc(C#N)c(NCc3ccco3)o2)c1 535948 NERYIUYDDRORHT-UHFFFAOYSA-N 279.299 3.727 30 40 CHEB N#Cc1ccc(Nc2ncnc3ccc(Cl)cc23)cc1 57519747 KSVGJWOPLDZYFS-UHFFFAOYSA-N 280.718 3.898 30 40 CHEB C[C@H](/C=N/Nc1nc2ccccc2[nH]1)c1ccccc1 4864200 LBGQVLARMMBDQC-PBSOMRJOSA-N 264.332 3.764 30 40 CHEB CCn1c(C)cc(/C=N/c2ccccc2OC)c1C 409066360 MTSBZBAQEHBUDU-GZTJUZNOSA-N 256.349 3.884 30 40 CHEB C=CCOc1ccc(NC(=S)N[C@@H](C)CCC)cc1 225383635 CLUYWPRFGFIOSK-LBPRGKRZSA-N 278.421 3.726 30 40 CHEB CC(C)(C)c1ccc(C#CCO[C@@H]2CCCCO2)cc1 95631501 NAYXYIBQOTYUHN-QGZVFWFLSA-N 272.388 3.879 30 40 CHEB CCCCCC[C@@](C)(O)C#Cc1cc(OC)ccc1OC 95632973 NCLACBZYEUOXFG-GOSISDBHSA-N 290.403 3.777 30 40 CHEB COc1ccc(/C=N\O)cc1OCc1ccccc1Cl 11863772 VTAGZKWHEAFYLX-MFOYZWKCSA-N 291.734 3.736 30 40 CHEB Cc1ccc(C(=O)/C=C\c2ccc3c(c2)OCO3)c(C)c1 17022972 WOOXIWPUGLRDIS-DAXSKMNVSA-N 280.323 3.928 30 40 CHEB CCN(/N=N/c1ccccc1C#N)c1ccccc1C#N 18085732 CGGWVZFENBXGKZ-FMQUCBEESA-N 275.315 3.955 30 40 CHEB C=CCn1c(-c2ccccc2)nc2nc3ccccc3nc21 540878 XHXRGQZKKQPLGL-UHFFFAOYSA-N 286.338 3.833 30 40 CHEB aggregator O=C1C(=C(C(F)(F)Cl)C(F)(F)Cl)[C@@H]2CC[C@@H]1C2 101153747 OFBNFLKOUJGNRK-RFZPGFLSSA-N 291.071 3.945 30 40 CHEB N#Cc1ccc(N2CCC[C@@H]2c2ccsc2)c([N+](=O)[O-])c1 48262743 LDGDIENVCMIJJY-CYBMUJFWSA-N 299.355 3.869 30 40 CHEB CCCC/C(O)=N/S(=O)(=O)c1ccc2ccccc2c1 48407514 UOVCCOIZVVCVAC-UHFFFAOYSA-N 291.372 3.675 30 40 CHEB N#C[C@H](NC12CC3CC(CC(C3)C1)C2)c1ccccc1 73417925 LVUHFRRTSCANOO-UUMMVJRDSA-N 266.388 3.810 30 40 CHEB Cc1ccc(CCC(=O)Nc2ccc(CC#N)cc2)cc1C 222827888 GWLQVCWPSLUPJA-UHFFFAOYSA-N 292.382 3.941 30 40 CHEB Cc1cccc(Cc2c(N)cc(C#N)n2C2CCCC2)c1 225853207 GFUJKQPASNUPGK-UHFFFAOYSA-N 279.387 3.956 30 40 CHEB CCOc1ccccc1N/C=C/C(=O)c1ccccc1 17087097 JMHKKQCUDJSGPA-OUKQBFOZSA-N 267.328 3.894 30 40 CHEB CCCC[C@H](CN(C)C)C(=O)/C=C\c1ccccc1 17175181 PXNAVICRUUPTME-BFFYNSAMSA-N 259.393 3.637 30 40 CHEB Cc1cc([C@H](C)NC(=O)c2ccc(C#N)cc2)c(C)s1 40074302 CFMIGIAUTZBIMP-NSHDSACASA-N 284.384 3.728 30 40 CHEB CCCCCCCCC(=O)c1ccc(OCCO)cc1 59608604 VRSVMLHUFHAKEG-UHFFFAOYSA-N 278.392 3.991 30 40 CHEB CC1(C)C[C@]2(C)O[C@H]2[C@@]2(C1)N=N/C(=N\c1ccccc1)O2 101873473 MFTSRMJYWLCCSA-JCVCYMSGSA-N 285.347 3.830 30 40 CHEB O=C(O)c1cccc(/N=C/c2cccn2-c2ccccc2)c1 59679042 JTPWQVIIAPVHQF-CPNJWEJPSA-N 290.322 3.926 30 40 CHEB N#Cc1cccc(CN[C@@H](c2ccccc2)c2ccccn2)c1 96791947 TWHHMXCCNFVUET-FQEVSTJZSA-N 299.377 3.832 30 40 CHEB Cc1c(C(=O)Nc2ccc(C#N)cc2)oc2ccccc12 3294173 GZAXHWLBAOVHDE-UHFFFAOYSA-N 276.295 3.865 30 40 CHEB Cc1ccc(C)c(C(=O)/C=C/Nc2ccc(C#N)cc2)c1 44844434 IBKQPDDYKNBSPS-MDZDMXLPSA-N 276.339 3.984 30 40 CHEB C=CCN1CCC(N[C@@H]2c3ccccc3CC[C@H]2C)CC1 95460390 RRBABYHXSBPLKG-BEFAXECRSA-N 284.447 3.550 30 40 CHEB CCCCCC[C@@H]1N[C@@H](C=O)Cc2c1[nH]c1ccccc21 35877707 GDSXNVOMSMPSPS-DYVFJYSZSA-N 284.403 3.893 30 40 CHEB biogenic C#CC1(O)C[C@@H](c2ccccc2)N(C)[C@@H](c2ccccc2)C1 73242965 PWVICUJDTDASAC-YOFSQIOKSA-N 291.394 3.559 30 40 CHEB CC[C@@H](C)C[C@](C)(O)C#Cc1cc(F)cc(F)c1 95631880 WPPSKVNMWVRQCJ-IAQYHMDHSA-N 252.304 3.504 30 40 CHEB CCOc1ccc(/C=N/Nc2ccccc2)cc1OCC 17301791 WLWMNYGDMGYLKO-QGOAFFKASA-N 284.359 3.930 30 40 CHEB Cc1cc(O)c2c(c1)O/C(=C\c1ccc(Cl)cc1)C2=O 11865209 ICDWTGUAGJWIGN-ZSOIEALJSA-N 286.714 3.970 30 40 CHEB biogenic C/C(=N\N=C(N)N)C1CCCCCCCCCCC1 4904071 ZTYVASRXOIYRDY-QGOAFFKASA-N 266.433 3.557 30 40 CHEB O=C(/C=C\Nc1ccccc1[N+](=O)[O-])c1ccc(F)cc1 4905324 FKAFHBWJSAZJKG-KTKRTIGZSA-N 286.262 3.542 30 40 CHEB N#CC1(C(=O)N2CCC(=Cc3ccccc3)CC2)CCCC1 89828162 CWMXOZUARPYTIE-UHFFFAOYSA-N 294.398 3.776 30 40 CHEB Cc1ccc(CCC(=O)Oc2ccc(C#N)cc2)c(C)c1 25765365 FXMDSKSUISYLIB-UHFFFAOYSA-N 279.339 3.713 30 40 CHEB COc1ccc2c(c1)O/C(=C\c1ccccc1Cl)C2=O 5163250 NBZNDVAGPBKVQJ-NVNXTCNLSA-N 286.714 3.965 30 40 CHEB biogenic Cc1cccc(/N=C\c2ccc(N3CCCC3)o2)c1 408845359 GGEJTFXGEKOKTO-ATVHPVEESA-N 254.333 3.939 30 40 CHEB CC[C@H](C)n1c(C#N)cc(N)c1Oc1ccccc1OC 225883237 WEHWAFNKHQTMQX-NSHDSACASA-N 285.347 3.714 30 40 CHEB Cc1ccc(C(=O)Oc2c(C)cc(C#N)cc2C)cc1 256053676 SJFLZDSWKDIYMB-UHFFFAOYSA-N 265.312 3.703 30 40 CHEB CC(C)(C)OC(=O)n1ccc2c(C3(C#N)CC3)cccc21 575628871 DZRJPEVNBYXECE-UHFFFAOYSA-N 282.343 3.980 30 40 CHEB COc1cccc(/C=C2/CCc3ccccc3C2=O)c1 13139340 BFLYDBJQMZPJGI-PTNGSMBKSA-N 264.324 3.908 30 40 CHEB CCN(CC)[P+](N=[N+]=[N-])(N(CC)CC)N(CC)CC 4521173 YDBTXNWZQMNPCM-UHFFFAOYSA-N 289.388 4.000 30 40 CHEB CC(=O)Nc1ccccc1SCc1ccccc1C#N 6296203 PLEFBZVTFDJLBP-UHFFFAOYSA-N 282.368 3.809 30 40 CHEB CCCCCC/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 100291604 HAPHKPXFYXPWDK-ZROIWOOFSA-N 294.311 3.871 30 40 CHEB Cc1c(/N=C/c2ccc([N+](=O)[O-])s2)cccc1[N+](=O)[O-] 2891405 VKHHUVIKGHFMBJ-NTUHNPAUSA-N 291.288 3.624 30 40 CHEB CC(C)N=C(N(C(C)C)C(C)C)N(C(C)C)C(C)C 115059359 YKRBTEJVESWMGV-UHFFFAOYSA-N 269.477 3.988 30 40 CHEB Cc1ccc(/C=N/N=c2/[nH]c(-c3ccccc3)cs2)o1 23099189 BEJVSOVRACQCKK-CXUHLZMHSA-N 283.356 3.579 30 40 CHEB Cc1cc(C(=O)CC#N)c(C)n1Cc1ccccc1Cl 3331318 OASXNLRYSLJZSS-UHFFFAOYSA-N 286.762 3.903 30 40 CHEB COc1cc(/C=C/C(=O)c2cccnc2)ccc1SC 49487592 GQNWCRNVDHSTPB-FNORWQNLSA-N 285.368 3.708 30 40 CHEB C[C@H](O)c1cccc(N/C=C/C(=O)c2cccs2)c1 409357736 RBDPUQQZOGWDEQ-AEZGRPFRSA-N 273.357 3.610 30 40 CHEB CO/C(=C\c1ccc(OC)cc1)C(=O)c1ccccc1 4181006 LHDQREIIQGYCKR-VBKFSLOCSA-N 268.312 3.565 30 40 CHEB Cc1ccc(/N=C/c2ccc(N3CCOCC3)c(F)c2)cc1 409129659 VPEZCGHUDHEPOT-DEDYPNTBSA-N 298.361 3.721 30 40 CHEB COc1ccc(Cn2cc(C#N)c3ccccc32)cc1 41353448 VLDZDXLJXIAMAN-UHFFFAOYSA-N 262.312 3.570 30 40 CHEB CC(=NNc1nc2ccccc2[nH]1)c1ccc(F)cc1 245240794 SWRGHMCZWNHVKA-UHFFFAOYSA-N 268.295 3.538 30 40 CHEB CC1=CC(C)(C)N(C)c2cc(Cl)c(C=NO)cc21 253486214 VMMGMFCMOVUBIL-UHFFFAOYSA-N 264.756 3.780 30 40 CHEB CC[C@@H](C)C[C@@](C)(O)C#Cc1cc(F)c(F)c(F)c1 95632727 OKAUKDCAAGHSOT-BMIGLBTASA-N 270.294 3.643 30 40 CHEB C=C(C)CN(CC)c1ccc(Br)cc1F 95915684 JTQOGFXQSJNHDW-UHFFFAOYSA-N 272.161 3.991 30 40 CHEB O=C(/C=C/c1ccc(Cl)cc1)[C@]12CCCC[C@H]1O2 163749 DZUGPBOOSZGKFQ-VOTDVEDPSA-N 262.736 3.634 30 40 CHEB COc1ccc2c(c1)O/C(=C\c1ccc(C)cc1)C2=O 490614 XRQSEZGWDUKPDJ-SXGWCWSVSA-N 266.296 3.620 30 40 CHEB biogenic Cc1ccc(C(=O)/C=C/Nc2cccc([C@@H](C)O)c2)cc1 4663407 NDTSRGVHXINSAE-PLSXKVAHSA-N 281.355 3.857 30 40 CHEB CC(C)c1nc(Cl)c(C#N)c2c1COC(C)(C)C2 4785571 NFFYKIQDOBATMV-UHFFFAOYSA-N 264.756 3.581 30 40 CHEB Cc1nnc(NCC2CCCCCCC2)c(C#N)c1C 95951852 IGTAHBRSIQLJOO-UHFFFAOYSA-N 272.396 3.738 30 40 CHEB CCCCOc1c(C#N)cc(Cl)cc1OCC 225290169 ZMVGLULYWFNJOG-UHFFFAOYSA-N 253.729 3.789 30 40 CHEB Cc1ccc(CSc2nc(N)c(C#N)c(C(C)C)n2)cc1 225892518 OMHGQHDLMZCDFX-UHFFFAOYSA-N 298.415 3.655 30 40 CHEB N#CCC(=O)c1ccc(C(F)(F)F)c(Br)c1 169801625 YKGFPXFVPRAYGW-UHFFFAOYSA-N 292.054 3.564 30 40 CHEB CCc1ccc(/C=C2\Cc3c(O)cccc3C2=O)cc1 11335983 HBWMMFFIAKGGFO-GXDHUFHOSA-N 264.324 3.777 30 40 CHEB CCCCNc1nc(CC)c2c(c1C#N)CC(C)(C)OC2 20840465 DZFLJAFFYYDZMV-UHFFFAOYSA-N 287.407 3.579 30 40 CHEB Cc1ccc(SCCC(=O)Nc2ccc(C#N)cc2)cc1 2635742 OTNDWVGWNWSPFN-UHFFFAOYSA-N 296.395 3.988 30 40 CHEB C[C@H]1C[C@H](C)CN(c2oc(-c3ccccc3F)nc2C#N)C1 544590 LOVLULPFVJNBSO-RYUDHWBXSA-N 299.349 3.835 30 40 CHEB O=C(/C=C/c1cccnc1)c1c[nH]c2cc(F)ccc12 58250128 MOGHRIMLAQGOLU-ZZXKWVIFSA-N 266.275 3.598 30 40 CHEB FC(F)(F)c1ccc(NN=C2CCCCC2)nc1 4062437 OKCYNJRWDZMXQB-UHFFFAOYSA-N 257.259 3.832 30 40 CHEB COc1ccccc1/N=C/c1cc(OC)c(OC)cc1C 408549661 WLHGTWFWJMBASB-WOJGMQOQSA-N 285.343 3.771 30 40 CHEB Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccco3)S2)c1 5724802 LQPPNIZJJGLHQD-ZROIWOOFSA-N 298.367 3.788 30 40 CHEB FC(F)(F)c1ccc(N/N=C/c2ccncc2)cc1 6241770 PEPGFJAXLRKUCL-GIJQJNRQSA-N 265.238 3.546 30 40 CHEB Cc1cc(-c2ccccc2)nc2sc(C#N)c(N)c12 500557 QQDRICLCDLNVEJ-UHFFFAOYSA-N 265.341 3.726 30 40 CHEB Cn1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21 100698606 AWBYEAAGBARUJV-YBFXNURJSA-N 274.327 3.805 30 40 CHEB COc1cc(/C=N/c2ccc(C)cc2C)ccc1O 100003723 QFGLIEJJTFWIAW-LICLKQGHSA-N 255.317 3.768 30 40 CHEB C[C@H]1Cc2ccccc2N1C1=CC(=O)CC(C)(C)C1 3216871 VAAORRNUAZHTSE-LBPRGKRZSA-N 255.361 3.711 30 40 CHEB Cc1ccc(C(=O)[C@H](C#N)/C(O)=N/C2CCCCC2)c(C)c1 82076672 FDHWXIRIFWLDHW-INIZCTEOSA-N 298.386 3.915 30 40 CHEB O=C1C(O)=C(Nc2ccc(Cl)cc2)C(=O)c2ccccc21 31672001 CFMCHTLGLDUAFH-UHFFFAOYSA-N 299.713 3.601 30 40 CHEB C=CCNC(=S)Nc1ccc(Nc2ccc(C)cc2)nc1 223920976 UHWGEBMELRJXHN-UHFFFAOYSA-N 298.415 3.606 30 40 CHEB CCOc1ccc(N=Cc2ccc(N(C)C)cc2)cc1 254508645 ULZYQFCXFXYXBU-UHFFFAOYSA-N 268.360 3.902 30 40 CHEB Cc1cc(N/N=C/c2ccccn2)nc2c(C)cccc12 5706404 SPJQIURWEADKDK-YBFXNURJSA-N 276.343 3.693 30 40 CHEB COc1ccc(Cl)cc1Nc1ccc(N)cc1C#N 41020559 JCONETCYUBPVPF-UHFFFAOYSA-N 273.723 3.546 30 40 CHEB C[C@H]1CCc2c(sc(NC(=O)c3ccco3)c2C#N)C1 156848 CYWBLGQKVJJXCL-VIFPVBQESA-N 286.356 3.590 30 40 CHEB Cc1ccc(Nc2nc(C)cc(C)c2C#N)c(C)c1 198410 NDHRNSWGIJSGDW-UHFFFAOYSA-N 251.333 3.931 30 40 CHEB O=C(c1ccccc1)[C@@H]1O[C@H]1c1ccccc1Cl 1593381 VZMITBKGWNGKCL-GJZGRUSLSA-N 258.704 3.663 30 40 CHEB CC(C)c1ccc(/N=C/c2cccc(O)c2O)cc1 3333749 FIVFIKJDKMCSFD-LICLKQGHSA-N 255.317 3.972 30 40 CHEB CCc1sc(C(=O)OCc2ccccc2C#N)cc1C 5231063 JTXBZYQGJPGAPX-UHFFFAOYSA-N 285.368 3.848 30 40 CHEB CC(C)n1c(C#N)cc(N)c1Cc1ccc(Cl)cc1 225851837 CIDQCFGBFYZKJA-UHFFFAOYSA-N 273.767 3.767 30 40 CHEB CCCOc1c(C#N)cc(C(C)(C)C)cc1[N+](=O)[O-] 225293322 PWOIUZJRLUUMSA-UHFFFAOYSA-N 262.309 3.553 30 40 CHEB N#CCCCSCc1ncc(Cl)cc1Cl 191002922 AHVMVHRUGIHDIH-UHFFFAOYSA-N 261.177 3.925 30 40 CHEB CC(C)(C)OC(=O)N1CCC2(CCCC[C@@H]2C#N)CC1 714070074 LGVFLGANRGEUEV-CYBMUJFWSA-N 278.396 3.717 30 40 CHEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(Cl)cc2)c1 14356298 LDIIFUOLLQQGEU-CXUHLZMHSA-N 290.706 3.799 30 40 CHEB O=C1/C(=C/c2cccc([N+](=O)[O-])c2)Sc2ccccc21 126475 YLKDLJHTBANTDU-ZROIWOOFSA-N 283.308 3.924 30 40 CHEB O=[N+]([O-])c1ccc(Cl)cc1NN=C1CCCCC1 4618794 FHJOUNPHYXPVOW-UHFFFAOYSA-N 267.716 3.980 30 40 CHEB CCCCCCCC[C@@H](CO)NCCc1ccccc1 1672750 JZDGZGZNMCQPLD-SFHVURJKSA-N 277.452 3.930 30 40 CHEB C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCc1ccc(C)cc1)C2 4810071 BWIXZYFPKIIKRA-LPHOPBHVSA-N 283.415 3.994 30 40 CHEB C=C(C)C1(C(C)=O)[C@@H]2CC[C@@H]1c1c(OC)ccc(OC)c12 101037460 BDNLXYJJGMEUSL-CHWSQXEVSA-N 286.371 3.830 30 40 CHEB CC1=NN([C@H](C#N)c2ccccc2O)[C@@H](c2ccccc2)C1 12629981 UHLAYLCGCDNPDG-IAGOWNOFSA-N 291.354 3.780 30 40 CHEB C=CCSc1nc(N)c2c3c(sc2n1)CCCCC3 4806805 QAYOSCFCFYAJIO-UHFFFAOYSA-N 291.445 3.821 30 40 CHEB N#Cc1cccc(C(=O)N(Cc2ccccc2F)C2CC2)c1 19296140 CGSSHKCFUUKIQJ-UHFFFAOYSA-N 294.329 3.502 30 40 CHEB C=CCc1cc(C(=O)N(C)Cc2ccccc2)ccc1OC 408706092 VDBBRONPBKBGII-UHFFFAOYSA-N 295.382 3.696 30 40 CHEB CCCCC[C@H](O)C#Cc1cccc(Cl)c1C 95631578 ODPWFRGKQGOUJA-AWEZNQCLSA-N 250.769 3.941 30 40 CHEB CCCC[C@@H](CC)[C@H](O)C#Cc1cc(F)ccc1OC 95633645 SYIQANMRVMWVGL-CZUORRHYSA-N 278.367 3.763 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccccc2OC(C)=O)cc1 5186624 XDJAQWVYUUUMJI-FMIVXFBMSA-N 296.322 3.517 30 40 CHEB C=CCN(C(=O)C1CCCC1)c1nc2c(s1)CCCC2 7814488 GQLABTZGPOVUNM-UHFFFAOYSA-N 290.432 3.731 30 40 CHEB C=CC[C@@]1(Nc2ccccc2)C[C@H](C)N(C)C[C@H]1C 4956261 VNEVZWHHGRSVRH-HLLBOEOZSA-N 258.409 3.774 30 40 CHEB CCOC(C/N=C\c1cccc2ccccc12)OCC 104142533 PNNLTOOCLSPWTE-PDGQHHTCSA-N 271.360 3.658 30 40 CHEB C/C(=N\OC(=O)[C@H]1C[C@H]1c1ccccc1)c1ccccc1 13556007 USZMRMOXPZKKKA-XGSMPBFLSA-N 279.339 3.758 30 40 CHEB CCCn1c(C#N)cc(N)c1Sc1ccccc1 225887626 ACJJICCRRJUMNW-UHFFFAOYSA-N 257.362 3.503 30 40 CHEB CCCCCCCCCCCCN(C)CC(=O)O 85479395 BMYCCWYAFNPAQC-UHFFFAOYSA-N 257.418 3.924 30 40 CHEB CC(=O)O/N=C\c1c2ccccc2cc2ccccc12 17143169 UJZASGHNICECFK-WQRHYEAKSA-N 263.296 3.890 30 40 CHEB COc1ccccc1N/C=C1/Sc2ccccc2C1=O 100557164 NHGINHAPHVXLIU-XNTDXEJSSA-N 283.352 3.937 30 40 CHEB FC(F)Oc1ccc(/N=C2\SC[C@@H]3CCCCN23)cc1 102607234 XFWMSFHUQYHVCQ-KFZGLNKMSA-N 298.358 3.877 30 40 CHEB COc1ccccc1[C@@]1(CC#N)CCO[C@H](C(C)C)C1 520603 PPMCNHHTASMGPG-IRXDYDNUSA-N 273.376 3.682 30 40 CHEB CC(=O)c1c(Cc2ccccc2)sc(C#N)c1C 1453003 HCGFLUYZDOIPEB-UHFFFAOYSA-N 255.342 3.722 30 40 CHEB C=CCO[C@H](C)C(=O)N[C@@H](c1cccs1)C1CCCC1 58025759 UZTNDAVBBFKLKP-IUODEOHRSA-N 293.432 3.687 30 40 CHEB c1ccc(N/N=C(/c2ccccc2)c2ccccn2)cc1 5103225 YHAQDVBVFQLYTA-UZYVYHOESA-N 273.339 3.946 30 40 CHEB COc1ccc(/C=C/C(=O)C=C2SCCS2)cc1 5916676 JMFPBMBHZICPEB-GORDUTHDSA-N 278.398 3.599 30 40 CHEB N#Cc1ccc(SCCn2ccnc2)cc1C(F)(F)F 96007252 SQGXGZCYJPFRPU-UHFFFAOYSA-N 297.305 3.566 30 40 CHEB Cc1ccsc1CN(C)C(=O)/C=C/c1ccccc1C#N 9457519 FGJRIELZBZQFSL-BQYQJAHWSA-N 296.395 3.600 30 40 CHEB N#CC1(c2ccc(NC(=O)c3ccc(F)cc3F)cc2)CC1 222966180 AMDNWERYYWNOGQ-UHFFFAOYSA-N 298.292 3.772 30 40 CHEB CCCCCCCCCCCC(=O)N1CCOCC1 14232934 CIGPQLJUBWRNNX-UHFFFAOYSA-N 269.429 3.766 30 40 CHEB Cc1ccc(NC(=O)/C=C2\C(=O)[C@]3(C)CC[C@H]2C3(C)C)cc1 4267094 SJAXRTFNCRLXAP-GIYJESFFSA-N 297.398 3.885 30 40 CHEB COc1ccc(/C(C)=N/Nc2ccc(C)cc2C)c(O)c1 4924168 NEJGAQUTAKXYPP-QGOAFFKASA-N 284.359 3.854 30 40 CHEB C=C(Cl)COC(=O)c1ccc2[nH]c(C)c(C)c2c1 21741138 PCJJVPHOZIYTGM-UHFFFAOYSA-N 263.724 3.694 30 40 CHEB Cc1c(-c2ccccc2)nc(N)c(C#N)c1-c1cccnc1 20331720 ZERSZOAGUTZGFS-UHFFFAOYSA-N 286.338 3.573 30 40 CHEB N#Cc1ccc(NC(=O)Cc2ccccc2F)cc1Cl 3459537 VBGLBLFZNMAIQZ-UHFFFAOYSA-N 288.709 3.532 30 40 CHEB COc1cc(C)c(/C=N\c2ccc(N(C)C)cc2)cc1OC 408548016 BVXLCGWCYKCAQE-UNOMPAQXSA-N 298.386 3.829 30 40 CHEB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C=CC2=O 21992600 XGAZYVFYLADCPH-USOAJAOKSA-N 286.415 3.655 30 40 CHEB in-vitro Cc1ccc(C(=O)/C=C/c2cnn(Cc3ccccc3)c2)o1 14245125 MBGDVQPITOPKJF-CMDGGOBGSA-N 292.338 3.729 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)NCc1ccc(Cl)cc1 663402446 JBNSGMDEBQBKQK-GASCZTMLSA-N 290.794 3.733 30 40 CHEB COc1cccc2cc(C(=O)Nc3ccc(C#N)cc3)oc12 75484056 SSRYCYWOEZNJBN-UHFFFAOYSA-N 292.294 3.565 30 40 CHEB C[C@H](SCc1ccccc1)C(=O)[C@H](C#N)c1ccccn1 49457625 ZNLFUSAAFYIHOS-DZGCQCFKSA-N 296.395 3.580 30 40 CHEB CC(=O)Oc1ccccc1C(=O)/C=C\c1ccccc1 17314057 CTSJOUULMDGHKP-QXMHVHEDSA-N 266.296 3.508 30 40 CHEB N#Cc1ccsc1NC(=O)c1ccc(C(F)(F)F)cc1 7796807 WPHDTIHYARUMQM-UHFFFAOYSA-N 296.273 3.891 30 40 CHEB CCCCN/C=C1/Sc2ccc(OCC)cc2C1=O 100177428 VWIHKZIDWNTGEL-GXDHUFHOSA-N 277.389 3.605 30 40 CHEB COc1cccc(C(=O)/C=C/c2ccc(F)c(F)c2)c1 57437956 PKRSSOUXYQGFTG-SOFGYWHQSA-N 274.266 3.870 30 40 CHEB Cc1ccc2nc(C)c(C(=O)N(CCC#N)C(C)C)cc2c1 69413883 IJDGKTMTOGUOAI-UHFFFAOYSA-N 295.386 3.616 30 40 CHEB C[C@@H](Nc1cccc2[nH]ncc12)c1cccc(C#N)c1 37784013 IJEFNBAFYKVMCX-LLVKDONJSA-N 262.316 3.608 30 40 CHEB O=C(O/N=C1/CCCc2occc21)c1ccc(Cl)cc1 6221388 AEJXAJVIZYDPLO-LGMDPLHJSA-N 289.718 3.830 30 40 CHEB N#Cc1cccc(NCc2cc(Cl)ccc2O)c1 19922226 ZJCASGSBHJAIBA-UHFFFAOYSA-N 258.708 3.529 30 40 CHEB CCc1ccc(C(=O)/C=C/NCc2ccccc2)cc1 409104303 HKJLSSZJWLBKDG-OUKQBFOZSA-N 265.356 3.735 30 40 CHEB Cc1cccc(/C=C2\Oc3cc(O)cc(C)c3C2=O)c1 94993410 KPRARFKCOFLGPA-NVNXTCNLSA-N 266.296 3.625 30 40 CHEB N#Cc1ccc(OCCC(F)(F)C(F)(F)F)cc1 95094057 UECSCNVTEZFKGD-UHFFFAOYSA-N 265.181 3.525 30 40 CHEB CCCC[C@H](CC)[C@H](O)C#Cc1cc(F)cc(F)c1 95631890 LDGQDOABAMPOAR-XJKSGUPXSA-N 266.331 3.894 30 40 CHEB CC(=O)CCOCCCC(F)(F)C(F)(F)C(F)(F)F 1565660570 WTBCNRBEKLOHJK-UHFFFAOYSA-N 298.198 3.595 30 40 CHEB O=C1/C(=C\c2ccccc2)CCC[C@@H]1CN1CCCCC1 173506 XFSQEKDTPJNBEF-HGLWPWQMSA-N 283.415 3.925 30 40 CHEB O=C(O)c1ccccc1/N=C\c1ccccc1Cl 17159927 YBTFPRVPEDKABZ-SXGWCWSVSA-N 259.692 3.789 30 40 CHEB CC(C)CCn1c(SCC#N)nc2ccccc21 32950410 DQYMFSUFXXDQPG-UHFFFAOYSA-N 259.378 3.698 30 40 CHEB C=CCNC(=O)C12C[C@@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 101259719 VNGAZHYLRZZOQZ-JZFKGDSASA-N 295.426 3.827 30 40 CHEB O=C(c1ccccc1)[C@@H]1O[C@H]1c1ccc(Cl)cc1 1389317 QZHVIBAUHZWGCS-GJZGRUSLSA-N 258.704 3.663 30 40 CHEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc([N+](=O)[O-])s1 4576264 QDXQJNOODASDFA-NTUHNPAUSA-N 291.288 3.624 30 40 CHEB C[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 4791927 OKJCFMUGMSVJBG-ABEVXSGRSA-N 288.431 3.735 30 40 CHEB biogenic,investigational N#Cc1ccc(-c2ccc(Br)cc2)nc1S 1272311 OJCSWGMWMKYCHM-UHFFFAOYSA-N 291.173 3.671 30 40 CHEB C[C@H](Oc1ccc(C#N)cc1)C(=O)c1cccc(Cl)c1 2655953 LAIOETRVCRADFC-NSHDSACASA-N 285.730 3.862 30 40 CHEB C=CCOc1ccc(C(=O)Nc2ccccc2C)cc1 8496955 AGUPPELFHDTBLN-UHFFFAOYSA-N 267.328 3.812 30 40 CHEB CCOCc1cc(/C(C)=N/O)ccc1O[C@H](C)CC 26953747 GGJJAGVYODCZRI-VFJWTBQQSA-N 265.353 3.599 30 40 CHEB COc1cc2c(cc1/C=N/c1ccc(Cl)cc1)OCO2 409083486 AVURULZEAGDEQG-CAOOACKPSA-N 289.718 3.828 30 40 CHEB C/C(=N\c1cc(C)ccn1)c1cc2ccccc2oc1=O 68601550 OLNXCIMWFYKQLB-XDHOZWIPSA-N 278.311 3.637 30 40 CHEB CSc1ccc([C@H](C)NC(=O)c2ccc(C#N)cc2)cc1 31694522 BOMDJJZNOFTRGU-LBPRGKRZSA-N 296.395 3.771 30 40 CHEB COc1ccc(CN/N=C(\C)c2ccc(C)cc2)cc1OC 216055371 FPGFFHRKDYOFFZ-XSFVSMFZSA-N 298.386 3.526 30 40 CHEB C=CC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 72481974 NDKBWYQICXGZDZ-CQSZACIVSA-N 261.365 3.699 30 40 CHEB N#C[C@@H](C(=O)CCc1cccc(Cl)c1)c1ccccn1 41492088 NEXWFDCMJYJWBC-CQSZACIVSA-N 284.746 3.544 30 40 CHEB CN(C)c1ccc(C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)cc1 5012004 GUTSWDYMYNLJEK-XGICHPGQSA-N 296.326 3.557 30 40 CHEB C=C(C)/C(=N\c1ccc(C(=O)OCC)cc1)NC(C)(C)C 18067916 GBUGPEZTKAWKLE-UHFFFAOYSA-N 288.391 3.858 30 40 CHEB N#C[C@@H](/C=N/N=C/[C@H](C#N)c1ccccc1)c1ccccc1 584590559 DPFRKOYFOYXPHI-RCSINLHBSA-N 286.338 3.658 30 40 CHEB N#Cc1ccc(F)c(CN2CC[C@@H](c3ccccc3)C2)c1 50266862 NIPBBVSQXMDQTE-MRXNPFEDSA-N 280.346 3.687 30 40 CHEB COc1ccc([C@@H](NCc2cccc(C#N)c2)C2CC2)cc1 55043026 SSVMAENJCFIKSO-IBGZPJMESA-N 292.382 3.808 30 40 CHEB CC[C@@H](C)O/N=C1\C(=O)N(c2ccccc2)c2ccccc21 1403320 XWWMPDGGYDPMQO-JPWUFHEYSA-N 294.354 3.884 30 40 CHEB CCCC[C@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)O 103210256 RRUIXALRRZOOAM-UWERIBQESA-N 278.392 3.829 30 40 CHEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1ccc(F)cc1 408741623 RBWXVXOGZBKXEJ-ZVCOJXFSSA-N 295.317 3.567 30 40 CHEB C=CCCC(=O)Nc1cccc(Cn2ccnc2C(C)C)c1 65549368 XMIAEWXQERMOME-UHFFFAOYSA-N 297.402 3.960 30 40 CHEB Cn1cc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cn1 6828140 QSRZOWBOTRXTFR-GORDUTHDSA-N 281.142 3.623 30 40 CHEB CC(=O)NCc1ccc(C(=O)/C=C/c2cccc(C)c2)s1 9219094 FVKQOKTZCIXTCZ-SOFGYWHQSA-N 299.395 3.589 30 40 CHEB N#Cc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1 6287490 ABHJLDDCKWKRNR-UHFFFAOYSA-N 290.244 3.829 30 40 CHEB CN(C(=O)c1ccc(C#N)cc1)[C@@H]1CCCc2ccccc21 23151902 ILRYIRJIPOEENV-GOSISDBHSA-N 290.366 3.708 30 40 CHEB Cc1c(Cl)cccc1-c1ccc(CNCC#N)o1 22076877 UBIICOPGHHJCQC-UHFFFAOYSA-N 260.724 3.522 30 40 CHEB N#Cc1nccnc1Oc1ccc(Nc2ccccc2)cc1 65589819 WHXNLXXYOVVOQH-UHFFFAOYSA-N 288.310 3.884 30 40 CHEB COc1ccc(N/C=C/C(=O)c2ccc(C)cc2)cc1OC 4754501 GULHGOXCEHVUAJ-ZHACJKMWSA-N 297.354 3.821 30 40 CHEB C=C1N(CCCCCC(=O)O)c2ccccc2C1(C)C 214489228 LVVRHAVPVOVPGG-UHFFFAOYSA-N 273.376 3.943 30 40 CHEB CCOC1CCN(c2ccc(C#N)cc2C(F)(F)F)CC1 77932266 UORBCIVOTQXQBU-UHFFFAOYSA-N 298.308 3.582 30 40 CHEB C[C@@H](C#N)CNC(=O)Nc1cccc(-c2ccsc2)c1 95410887 BBSXBXSELNKIPQ-NSHDSACASA-N 285.372 3.696 30 40 CHEB CC(=O)/C=C/c1ccc(OC(=O)/C=C/c2ccccc2)cc1 1576126 QUEMLRMRLGWHAV-DQBULIGTSA-N 292.334 3.908 30 40 CHEB O=C(/C(Cl)=N/Nc1ccccc1)c1ccccc1 104498179 ZMABIWVGQGWMRG-VKAVYKQESA-N 258.708 3.534 30 40 CHEB Cc1ccc(/C=N/NCc2ccccc2Cl)cc1 8811521 NPBYIPURTFTWIB-LICLKQGHSA-N 258.752 3.772 30 40 CHEB N#Cc1ccccc1CSc1nnc(C2CC2)n1C1CC1 7007506 LLHMSBWWJJACFE-UHFFFAOYSA-N 296.399 3.654 30 40 CHEB CC(C)/C(Cl)=N/OC(=O)Nc1ccc(F)cc1 72135826 BPTQFEISWMIPEQ-GDNBJRDFSA-N 258.680 3.583 30 40 CHEB Cc1nnc(CS[C@@H](C)c2ccc(C#N)cc2)n1C1CC1 180787664 FPDQLZLMVUGLTM-NSHDSACASA-N 298.415 3.788 30 40 CHEB CCOc1cc(C#N)ccc1OCc1ccc(C)cc1 11994381 DLEDYVFOOVVILU-UHFFFAOYSA-N 267.328 3.844 30 40 CHEB Cc1ccc(N2C[C@H](O)CS/C2=N\c2ccccc2)cc1 16977579 IRCWLAMWDHOEGQ-QCPHZMBFSA-N 298.411 3.597 30 40 CHEB CC(=O)/C(=C/c1ccccc1F)C(=O)c1ccccc1 5601742 IBJJYSODAGTBGJ-PTNGSMBKSA-N 268.287 3.681 30 40 CHEB in-vitro ON=C1CSc2sc(=S)sc2SC1 4492040 BLDUVAZGBWBJBX-UHFFFAOYSA-N 267.447 3.567 30 40 CHEB CCCCCCCC(=O)c1cc(OC)ccc1O 100921956 AWXVQEOZMWMLAD-UHFFFAOYSA-N 250.338 3.944 30 40 CHEB C=CCCC[C@@H](C=C)S(=O)(=O)c1ccc(C)cc1 2074659 QIWXZMRMBMTRGY-CQSZACIVSA-N 264.390 3.680 30 40 CHEB Cc1cccc(N[C@H](C#N)c2ccc(-n3ccnc3)cc2)c1 4025485 GMOUBHFYHUKCFO-GOSISDBHSA-N 288.354 3.858 30 40 CHEB Cc1ccccc1/N=C\c1ccc(N2CCOCC2)cc1 409095108 HFPGNPFPMFWTDJ-RGEXLXHISA-N 280.371 3.582 30 40 CHEB N#Cc1cccnc1SCc1ccccc1Cl 30822758 VZHJLHWVNIVRQA-UHFFFAOYSA-N 260.749 3.899 30 40 CHEB N#CC1(COc2cccc(Br)c2)CCC1 85390362 FCQZYZMMXDHMRA-UHFFFAOYSA-N 266.138 3.522 30 40 CHEB CCCCCCCNCc1cnn(CC(F)(F)F)c1 256050922 HAEDUFXCXKOKCL-UHFFFAOYSA-N 277.334 3.505 30 40 CHEB CC(C)CCOc1ccc(C(=O)/C=C/c2ncc[nH]2)cc1 48314811 PQRMGSMBGJGUAC-BQYQJAHWSA-N 284.359 3.731 30 40 CHEB CCN(Cc1ccccc1)c1ccc(/C=N/O)cc1 3278509 KEIIVQNUZAOBHX-SFQUDFHCSA-N 254.333 3.521 30 40 CHEB COc1ccc(OC)c(C(=O)/C=C/Nc2ccc(C)cc2)c1 44843357 OQTYNSDZJOWYKR-ZHACJKMWSA-N 297.354 3.821 30 40 CHEB Cc1nc(C)c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)s1 16737389 WWFLHMBYZZPPLR-VOTSOKGWSA-N 288.328 3.564 30 40 CHEB Cc1ccsc1/C=N/Nc1ccc(F)cc1F 5162289 ROGKAMRACWLKAA-VIZOYTHASA-N 252.289 3.781 30 40 CHEB Cc1ccsc1/C=C/C(=O)c1cccc([N+](=O)[O-])c1 6339136 XOTDZUVSSHSFEC-AATRIKPKSA-N 273.313 3.861 30 40 CHEB C=C[C@]1(C)CC[C@@H](C(=C)C)O[C@@H]1[C@@H](O)c1ccc(O)cc1 14682326 VLFQGDGCZKMBDA-WNRNVDISSA-N 288.387 3.742 30 40 CHEB biogenic,in-vitro C(=N\c1ccc2c(c1)OCO2)\c1ccc(N2CCCC2)cc1 408962582 ZNFDSTGBGZGAPL-UNOMPAQXSA-N 294.354 3.766 30 40 CHEB C=CCOc1cccc(NC(=S)NCCCCC)c1 225378992 JECXZUONYYCZAD-UHFFFAOYSA-N 278.421 3.728 30 40 CHEB CCCCCCCCc1c(C)nc(N2CCCC2)nc1O 98048799 VYKGARKIZIZYLC-UHFFFAOYSA-N 291.439 3.994 30 40 CHEB CC(C)(C)[Si](C)(C)C#C[C@H](O)C1CCCCC1 195755144 FQOJQYFOLYYDTP-AWEZNQCLSA-N 252.474 3.979 30 40 CHEB CC(=O)Nc1ccc(/C=C2/Sc3ccccc3C2=O)cc1 13544348 LFROCFDQMGUQAE-MHWRWJLKSA-N 295.363 3.975 30 40 CHEB N#Cc1cc(Cl)c(N2CCc3ccccc3C2)cc1C#N 529189 QEKCKLZVCIEJPN-UHFFFAOYSA-N 293.757 3.646 30 40 CHEB COc1cc2c(Cl)c(C#N)cnc2cc1OC(C)C 22012775 GILOYPJGILGLIT-UHFFFAOYSA-N 276.723 3.556 30 40 CHEB Cc1sc(NC(=O)Nc2ccccc2)c(C#N)c1C 2741812 CEXWSQRSQGPZKO-UHFFFAOYSA-N 271.345 3.881 30 40 CHEB COc1cccc2cc([C@@H](C)Nc3ccc(C#N)cn3)oc12 26713244 QZXQVYCZJSTMNH-LLVKDONJSA-N 293.326 3.881 30 40 CHEB Cc1ccc(/N=C2\SCC(=O)N2Cc2ccccc2)cc1 18021446 LTNCVALZULXRCS-ZCXUNETKSA-N 296.395 3.758 30 40 CHEB COc1ccc(/C(C)=N/N2[C@H](C)CCC[C@H]2C)c(OC)c1 5864644 WVWQSPFLYDQOJZ-CRRCBQERSA-N 290.407 3.691 30 40 CHEB Cn1cccc1/C=N\c1ccccc1Br 409100476 NUDOVGFKGQXPKV-ZROIWOOFSA-N 263.138 3.538 30 40 CHEB CCCCCCCCOP(=O)(N1C[C@H]1C)N1C[C@H]1C 301054510 XHVRLIJWXVHUKH-XFTMUXBDSA-N 288.372 3.880 30 40 CHEB Cc1cccc(C#C[C@@](C)(O)c2ccccc2)c1C 95632041 QXGBCPNLLHCQFK-GOSISDBHSA-N 250.341 3.563 30 40 CHEB COc1cc(/C=C2\C(=O)C=C(C)CC2(C)C)ccc1O 16997503 FDLWQLOZQJHTJL-MDWZMJQESA-N 272.344 3.730 30 40 CHEB Cc1cccc(/C=N\Nc2cc(C)c3ccccc3n2)n1 17127126 BXKZAFZGVXGAOR-WQRHYEAKSA-N 276.343 3.693 30 40 CHEB N#Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 3566757 TYNDOZZGRLJSBF-UHFFFAOYSA-N 290.244 3.829 30 40 CHEB C=CCOc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1 6312959 ZJKQWRPBIQRCFS-LFYBBSHMSA-N 280.323 3.853 30 40 CHEB CCCCCCCCSc1ncnc2nc[nH]c12 60188511 YUEJEKKOQIRLNK-UHFFFAOYSA-N 264.398 3.806 30 40 CHEB Cc1ccc(C(=O)/C=C/Nc2ccc(N(C)C)cc2)cc1 409055781 BCFSXWVLXRCUCZ-OUKQBFOZSA-N 280.371 3.870 30 40 CHEB Cc1ccc(C)c(/N=C\c2ccc(O[C@@H](C)C(=O)O)cc2)c1 408860239 ZBWKTXUGBXBLRH-KVMVOAJRSA-N 297.354 3.906 30 40 CHEB CCOc1cccc(/C=N/[C@@H](C)c2ccccc2)c1O 44836104 ULPGNARTZYCJML-HTMJNSLASA-N 269.344 3.971 30 40 CHEB CCCCCC(=O)Nc1sc2c(c1C#N)CCC2 5859916 INLVWVWIFCBLMG-UHFFFAOYSA-N 262.378 3.627 30 40 CHEB Cc1ccc(Nc2nnc(SCC#N)s2)cc1Cl 14200315 LRQHUNRAATYTNQ-UHFFFAOYSA-N 296.808 3.859 30 40 CHEB Cc1ccc(NC(=O)Nc2ccccc2C#N)cc1 20514421 PVKGCKRWSHHMSO-UHFFFAOYSA-N 251.289 3.511 30 40 CHEB CN(C)/N=C/c1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1 4306864 QQIXDUPRRXMFBY-BDPZUMOYSA-N 296.345 3.617 30 40 CHEB COC(=O)c1c(C)[nH]c(/C=N/c2ccc(Cl)cc2)c1C 495015 LBTHGODCSOKUNO-CAOOACKPSA-N 290.750 3.822 30 40 CHEB Fc1ccc(NC(=S)NN=C2CCCCC2)c(F)c1 17008985 QCNBNKXZGSEIEU-UHFFFAOYSA-N 283.347 3.571 30 40 CHEB CCc1nc(CO/N=C(\C)c2sc(C)nc2C)cs1 95955437 ADGSBNXSTGLWHV-CXUHLZMHSA-N 295.433 3.720 30 40 CHEB CSc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1 38198748 RMFPZJBQZMODMX-GDNBJRDFSA-N 287.344 3.763 30 40 CHEB C=CCNc1nc(Nc2ccccc2)nc2ccccc12 41150538 VTEXEOALKCWGRS-UHFFFAOYSA-N 276.343 3.971 30 40 CHEB C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC=CC(=O)[C@@]43C)[C@H]1CCC2=O 254342894 YJAXECHITCSXAX-CLJXZBEYSA-N 286.415 3.943 30 40 CHEB Cc1cc(C)nc(S/C=C/C(=O)c2ccc(F)cc2)n1 133875 IIDUVXPAMLZRAI-BQYQJAHWSA-N 288.347 3.721 30 40 CHEB Cc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1C1CC1 5868632 QKFBKIPBKPRTOC-UHFFFAOYSA-N 294.354 3.573 30 40 CHEB O/N=C/c1cc(C2CCCCC2)cc(Cl)c1O 5943599 OFDNGZOHKGATFQ-OVCLIPMQSA-N 253.729 3.901 30 40 CHEB COC(=O)[C@@H](/N=C/c1ccc(Cl)cc1)c1ccccc1 100911936 AYZZZYYVDFDSOS-LZNAANCOSA-N 287.746 3.673 30 40 CHEB N#Cc1ccccc1NC(=O)c1cc2ccccc2o1 569566 OCKDIKVOZNPJLU-UHFFFAOYSA-N 262.268 3.557 30 40 CHEB CCCCOP(=O)(C[C@@H](C)C#N)OCCCC 1653072 DJCAPYRBBFUCDR-LBPRGKRZSA-N 261.302 3.973 30 40 CHEB C[C@@H](NC(=O)Nc1ccc(F)cc1)c1ccc(C#N)cc1 32912665 IVQPHPKKIJNKEG-LLVKDONJSA-N 283.306 3.580 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1cccc(C)c1 664444361 KICRDXWVLBJVII-GASCZTMLSA-N 256.349 3.710 30 40 CHEB CCN(CC)C[C@@H](C)C(=O)/C=C\c1ccc(C)cc1 17176626 QMNMATWYJRKCMF-QYMJWVLRSA-N 259.393 3.555 30 40 CHEB CCOc1ccc(/N=C\c2cccc([N+](=O)[O-])c2)cc1 18119543 BDZUXIKCTQWRGF-WJDWOHSUSA-N 270.288 3.744 30 40 CHEB CCCC[C@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)O 245240700 RRUIXALRRZOOAM-FDTMXEJOSA-N 278.392 3.829 30 40 CHEB Fc1cc(OC(F)(F)F)c2nc(C(F)(F)F)[nH]c2c1 258840311 ZYFJXGFBLDKEOR-UHFFFAOYSA-N 288.122 3.619 30 40 CHEB C=CCNc1cc(C)nc2cc(-c3ccc(C)cc3)nn12 4966178 FJHQVYNCVLCBBJ-UHFFFAOYSA-N 278.359 3.611 30 40 CHEB C(=N/c1nccs1)\c1c2n(c3ccccc13)CCCN2 3176324 RAIASPKTZGDWTQ-VCHYOVAHSA-N 282.372 3.664 30 40 CHEB Cc1ccc(C2=N/C(=C/c3ccco3)C(=O)S2)cc1 1441403 MUCATGYRGKJHNC-UKTHLTGXSA-N 269.325 3.649 30 40 CHEB O=C1CCc2cc(C(=O)/C=C/c3ccsc3)ccc2N1 44966743 AQRARBQPWLDEAB-ORCRQEGFSA-N 283.352 3.529 30 40 CHEB Cc1ccc(C(=O)/C=C/Nc2cccc(C)n2)cc1 27903665 VOYPIAHTXMHPPS-ZHACJKMWSA-N 252.317 3.507 30 40 CHEB C/C(CCc1ccc(O)cc1)=N\Nc1ccc(C(=O)O)cc1 7890793 RZDWDRQQBHWMGT-LDADJPATSA-N 298.342 3.511 30 40 CHEB C[C@H](Oc1cccc(C#N)c1)c1nnc(-c2ccccc2)o1 8184751 NHDJWRBDGIBDRX-LBPRGKRZSA-N 291.310 3.748 30 40 CHEB C=CCN(CC=C)Cc1cn[nH]c1-c1ccc(Cl)cc1 19722329 QQDOKFXKZDWPFV-UHFFFAOYSA-N 287.794 3.904 30 40 CHEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(Cl)s2)c1 408593460 PQCPRZCQEJZPAS-VGOFMYFVSA-N 296.735 3.860 30 40 CHEB Fc1c(F)c(F)c(/N=C2\CCCCCN2)c(F)c1F 12561739 BQGRBEPQQKAXQK-UHFFFAOYSA-N 278.224 3.576 30 40 CHEB C/C(=N/N=c1/[nH]c2ccccc2s1)c1cccs1 13142566 WIIICVDDUPCHDQ-DHDCSXOGSA-N 273.386 3.616 30 40 CHEB O=[N+]([O-])c1cc(/C=N/Nc2ccccc2)ccc1Cl 16488170 YUDOTZQIKYPLFY-OQLLNIDSSA-N 275.695 3.694 30 40 CHEB COc1c(F)cccc1C(=O)/C=C/c1ccccc1 575359135 RLJHZSDIHGGVJK-ZHACJKMWSA-N 256.276 3.730 30 40 CHEB O=C(O/N=C/c1ccc(Cl)cc1)C1CCCCC1 2534660 YIYHJDLATYKRGO-MHWRWJLKSA-N 265.740 3.797 30 40 CHEB CCCCCCCCCCNc1nc(C)cc(=O)[nH]1 2606435 ROAOHBIUITULLV-UHFFFAOYSA-N 265.401 3.631 30 40 CHEB CCC[C@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)OCC 103210218 KOEGLWOALZQQBJ-FBDUQAHLSA-N 292.419 3.917 30 40 CHEB C[C@@]1(/[N+]([O-])=C/c2ccccc2C(F)(F)F)CCCCC1=O 2307328 VVILNJGCQLTOMU-SAGYFLTASA-N 299.292 3.536 30 40 CHEB CN(Cc1ccc(C(F)(F)F)cc1)c1ncccc1C#N 12816272 NPSXJPOPGHZSGF-UHFFFAOYSA-N 291.276 3.608 30 40 CHEB CN(C/C(O)=N/c1c(F)cccc1F)Cc1ccccc1 82049851 FPPSYTBCDZGAQE-UHFFFAOYSA-N 290.313 3.685 30 40 CHEB C=C(Cl)CN1CCC(C(=O)c2cc(F)ccc2F)CC1 61079312 PZTUKVUTTGBGPC-UHFFFAOYSA-N 299.748 3.612 30 40 CHEB CC(=O)Nc1ccc(Cl)c(NCc2ccccc2C#N)c1 78920796 LMPIBECTNBXBKA-UHFFFAOYSA-N 299.761 3.782 30 40 CHEB COc1ccc2c(c1)[C@]1(C)CCC[C@H](C#N)[C@@H]1CC2 5004285 MKBDYQKAOLSFGI-UKPHBRMFSA-N 255.361 3.839 30 40 CHEB Oc1ccc2ccccc2c1/C=N\N=C/c1ccco1 16919182 PXAYNARPDOREBP-IWSCKCOWSA-N 264.284 3.591 30 40 CHEB Cc1cccc(N/N=C2\C(O)=Nc3c(C)cccc32)c1 7932326 AMXXOFARVIFPOJ-UHFFFAOYSA-N 265.316 3.721 30 40 CHEB C(=N\C(/N=C/c1ccco1)c1ccco1)\c1ccco1 100481693 CYGDSXFTXXFMNI-VRNBXGKJSA-N 268.272 3.702 30 40 CHEB C/C(=N\N=C(/S)NC1CCCCC1)c1ccccc1 8691173 ATYUKSWTBAFSEH-SFQUDFHCSA-N 275.421 3.619 30 40 CHEB COc1ccc(/C=N/Nc2cc(C)c3ccccc3n2)cc1 13281357 NKVCSDVOYZWPHT-XDHOZWIPSA-N 291.354 3.998 30 40 CHEB O=Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)o1 5257168 CBYBEYFLXVDUHZ-XVNBXDOJSA-N 260.676 3.642 30 40 CHEB Cc1cccc(N/N=C2\Sc3ccccc3C2=O)c1 5981538 KUSRWYOQMPJCKH-ICFOKQHNSA-N 268.341 3.709 30 40 CHEB Cc1ccc2c(c1)/C(=N\c1cccc(C)c1C)C(=O)N2 9425995 GMXSAEJPNBBANE-UHFFFAOYSA-N 264.328 3.685 30 40 CHEB C[C@@H](NCC#N)c1ccc(NC(=O)Nc2ccccc2)cc1 95984454 VLUURUFJXSEKMG-CYBMUJFWSA-N 294.358 3.505 30 40 CHEB Cc1ccc(C(=O)/C=C/Sc2nc(C)cc(C)n2)cc1 133854 HFIPOGNXIWFSIN-CMDGGOBGSA-N 284.384 3.891 30 40 CHEB C#CCOc1ccccc1-c1nc2ccccc2s1 6295442 SRILXSXGRYVAOD-UHFFFAOYSA-N 265.337 3.975 30 40 CHEB C[C@@]1(C(=O)O)CCC[C@@]2(C)C3=CC(=O)CCC3=CC[C@@H]12 5004466 GGTHDIPRPUXPMX-HYVNUMGLSA-N 274.360 3.503 30 40 CHEB Cc1sc(NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3)c(C#N)c1C 5724575 XYCZSXUTWDRPHM-TUAOUCFPSA-N 274.389 3.611 30 40 CHEB Fc1cc(Br)ccc1/N=C/c1ccncc1 3233333 JXKRJDIJUJUTRN-LZYBPNLTSA-N 279.112 3.734 30 40 CHEB N#Cc1ccccc1NC(=O)Cc1cccc2ccccc12 486647 AALBVALCESXEJW-UHFFFAOYSA-N 286.334 3.893 30 40 CHEB CCCCCCCCNCc1cccc(OCC(=O)O)c1 103595693 OZCRVSXZQLSALU-UHFFFAOYSA-N 293.407 3.600 30 40 CHEB O=C(Nc1cccc(C#Cc2ccccc2)c1)c1ccco1 12746434 BEIUPCXOFHSONF-UHFFFAOYSA-N 287.318 3.932 30 40 CHEB Cc1ccc(C(=O)[C@H](C#N)/C(O)=N/C2CCCCC2)cc1C 82067014 ACEZIHLILGACBG-INIZCTEOSA-N 298.386 3.915 30 40 CHEB O=[N+]([O-])c1cccc(/N=C/c2ccc(N3CCCC3)cc2)c1 408851171 VZZQKYTVOQIJBU-QGOAFFKASA-N 295.342 3.946 30 40 CHEB COC(=O)c1ccc(/N=C/c2ccc(Cl)s2)cc1 408964127 BUQSUUWVNZPKIK-OVCLIPMQSA-N 279.748 3.939 30 40 CHEB CCCN1CCCC[C@@H]1/C(O)=N/c1c(C)ccc(O)c1C 38683574 IXOVDWXTIIYVOJ-CQSZACIVSA-N 290.407 3.862 30 40 CHEB world CCCOc1ccc2nc(NN=C(C)C)sc2c1 216872620 QKIUIMYVXUHBKK-UHFFFAOYSA-N 263.366 3.893 30 40 CHEB COc1ccc(F)cc1[C@@H](C)NCc1cccc(C#N)c1 37089796 IIAZBWGDMBJAHD-GFCCVEGCSA-N 284.334 3.557 30 40 CHEB O=C(/C=C/c1ccccc1)C[C@@H]1OC(=O)c2ccccc21 1628577 GCADJBKSCWJYIR-DVQDXYAYSA-N 278.307 3.571 30 40 CHEB Cc1cccc(/C=N/c2cc3c(cc2[N+](=O)[O-])OCO3)c1C 4610354 GVBRNRBEHJVYJP-CAOOACKPSA-N 298.298 3.691 30 40 CHEB N#Cc1ccc(Oc2ccc(Br)cc2F)nc1 32869451 GEBUXBSETXIKEG-UHFFFAOYSA-N 293.095 3.647 30 40 CHEB C[C@@H]1[C@@H](C#N)CN1C(c1ccccc1)c1ccccc1 34148163 FWCNLDUDKXUUDF-PBHICJAKSA-N 262.356 3.620 30 40 CHEB CN(C)/C=C/c1c(C#N)sc(C#N)c1-c1ccccc1 52534089 JWZQVFKSKUUOSH-CMDGGOBGSA-N 279.368 3.691 30 40 CHEB CC1=Nc2ccccc2/C1=N\Nc1ccc([N+](=O)[O-])cc1 102585952 SQNLVZGDFMVUIN-SDXDJHTJSA-N 280.287 3.517 30 40 CHEB N#Cc1c(F)cccc1Oc1ccc(-c2nnco2)cc1 58051616 SYWHQEXKYCMJOK-UHFFFAOYSA-N 281.246 3.540 30 40 CHEB COc1cccc([C@H]2CCCN2Cc2ccc(C#N)cc2)c1 10225761 LPKNSXFPJKLPFZ-LJQANCHMSA-N 292.382 3.904 30 40 CHEB N#Cc1ccccc1NC(=O)CCC1CCCCC1 6226860 CTZQRYUOEBDHAR-UHFFFAOYSA-N 256.349 3.857 30 40 CHEB O=C(O)c1cc(N/N=C/c2ccsc2)ccc1Cl 4926087 LPDFTUKZTWQLTJ-MKMNVTDBSA-N 280.736 3.546 30 40 CHEB CC/C(=C/C(=O)c1ccncc1)Nc1cccc(OC)c1 408751322 DSKKFDCKFDIYLZ-OWBHPGMISA-N 282.343 3.679 30 40 CHEB C(=N\Nc1ccccc1)\c1ccc(N2CCCC2)cc1 35189643 DXCHAFQPZZRKJR-JXAWBTAJSA-N 265.360 3.733 30 40 CHEB C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@]3(C)[C@H](O)CC[C@@H]3[C@H]12 90650484 YSGQGNQWBLYHPE-NSMMSGEGSA-N 288.431 3.735 30 40 CHEB investigational C[C@@H]1C[C@@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 263600772 KJERLNHLVKUCEM-KVKFDCPJSA-N 288.431 3.735 30 40 CHEB C[C@H](CCC#N)CNc1ccccc1OCC(F)(F)F 585140387 CYFRBJJTTZAPBD-LLVKDONJSA-N 286.297 3.979 30 40 CHEB O=C1O/C(=N/c2ccc(Cl)cc2)c2ccccc21 16952573 CYNQKXMIJWCKCH-DTQAZKPQSA-N 257.676 3.589 30 40 CHEB CN(C)c1ccc(/C=C/C=N\N=C/c2ccccc2O)cc1 8627682 WNHBKZGOPMDTJB-WRNNECGRSA-N 293.370 3.576 30 40 CHEB CCCCCCCCCCCN1CCNC[C@H]1C 100413384 QIYFNYADZQKBQX-MRXNPFEDSA-N 254.462 3.811 30 40 CHEB COc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1)C2=O 5252768 WMBGYRHUKNYWID-NVNXTCNLSA-N 286.714 3.965 30 40 CHEB biogenic Clc1ccc(/C=N/Nc2cccc(Cl)n2)cc1 4703510 WRIRTDFXGSLDEP-OVCLIPMQSA-N 266.131 3.834 30 40 CHEB CCOc1ccc(/C=N/Nc2ccccc2Cl)c(O)c1 4924591 BSEJQUXFIWNXIY-LICLKQGHSA-N 290.750 3.890 30 40 CHEB O=[N+]([O-])c1ccc(O)c(/C=N/CCC2=CCCCC2)c1 96316624 UKVHUODJGAVVAA-LFIBNONCSA-N 274.320 3.610 30 40 CHEB CCOc1cc(C#N)cc(Cl)c1OCc1cccnc1 216845868 KFBYSJIADSGWSW-UHFFFAOYSA-N 288.734 3.584 30 40 CHEB COc1cccc(/C=N/c2c(C)cccc2C)c1O 44835913 SZLZMKVBOXJBLV-LICLKQGHSA-N 255.317 3.768 30 40 CHEB Cc1ncc(N=C(O)[C@H](C)Oc2ccccc2)s1 330031822 DTLKWLAVINJUEB-VIFPVBQESA-N 262.334 3.507 30 40 CHEB CC(C)Nc1nnc(SCc2ccc(C#N)cc2)s1 3383484 SLBKLRWESWVHMI-UHFFFAOYSA-N 290.417 3.522 30 40 CHEB Oc1ccccc1/C=N/N=C/c1ccc(Cl)s1 1709463 WIHDQFSDRGDNHJ-IROCBMIISA-N 264.737 3.560 30 40 CHEB N#Cc1ccc(OCc2cccc(F)c2)c(Cl)c1 6224957 CDSIYULBDVXZCJ-UHFFFAOYSA-N 261.683 3.930 30 40 CHEB C=CCNCc1cccc(OCC)c1OCc1ccccc1 7539397 AHUUOUJAHFIMOZ-UHFFFAOYSA-N 297.398 3.940 30 40 CHEB Cc1[nH]c2ccccc2c1/C=C1/C(=O)[C@H]2CC[C@H]1C2 104098190 FBZHOMQOIOVEID-GYBNWTSNSA-N 251.329 3.859 30 40 CHEB N#Cc1cc([N+](=O)[O-])ccc1N[C@@H]1CCCc2ccccc21 4905885 YXPQYTDGBDYSRO-QGZVFWFLSA-N 293.326 3.956 30 40 CHEB CCCCCC[C@@H]1N[C@H](C=O)Cc2c1[nH]c1ccccc21 35877709 GDSXNVOMSMPSPS-GUYCJALGSA-N 284.403 3.893 30 40 CHEB biogenic N#C[C@@](/C=C\c1ccccc1)(NO)Nc1cccc(Cl)c1 31817406 UQQPGRGXPZWEIL-ZBTGYSDGSA-N 299.761 3.664 30 40 CHEB N#Cc1cc(N)c(Cl)n1Cc1cccc2ccccc12 225890343 PAYXEZOVTCOTSX-UHFFFAOYSA-N 281.746 3.797 30 40 CHEB CCCCCCCNCc1cnn(C(C)C)c1C 256051687 KDXPJVHIJACKPY-UHFFFAOYSA-N 251.418 3.832 30 40 CHEB N#Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)cc12 3816518 NSSOSHDCWCMNDM-UHFFFAOYSA-N 279.270 3.929 30 40 CHEB investigational C/C(=N\c1ccc(N)cc1)c1cc2ccccc2oc1=O 4701593 DDTSAGSWQVQQDW-YBFXNURJSA-N 278.311 3.516 30 40 CHEB CCCCCCCC(=O)Nc1cc(N)ccc1F 59082179 YDVUYRNEZJEGCV-UHFFFAOYSA-N 252.333 3.707 30 40 CHEB O=C(O)c1cccc(N/N=C2/CCCc3ccccc32)c1 102950468 AYYZCGFZIPVKIW-MNDPQUGUSA-N 280.327 3.537 30 40 CHEB CCN1CCN(c2ccc(/N=C/c3cccs3)cc2)CC1 3036710 ZHWXPPQIYHUKAX-NBVRZTHBSA-N 299.443 3.641 30 40 CHEB O=CCCCCOCC12CC3CC(CC(C3)C1)C2 22047745 RKOWZXQOTUDIQG-UHFFFAOYSA-N 250.382 3.589 30 40 CHEB in-vitro CCCCCCCCNC[C@H](C)C(=O)OC(C)(C)C 100408487 FNFFCESNKPFNNJ-AWEZNQCLSA-N 271.445 3.914 30 40 CHEB CC/N=C1/S/C(=C/c2ccc(CC)cc2)C(=O)N1CC 109596796 BZMOOSMNISEXLU-YYFCYBIDSA-N 288.416 3.561 30 40 CHEB Cc1ccc(C(=O)[C@@H](C)Oc2ccc(C#N)cc2)cc1 3285041 ROWQOVFVWQUVQQ-CYBMUJFWSA-N 265.312 3.517 30 40 CHEB CN(C)c1ccc(/C=N/c2sc3c(c2C#N)CCC3)cc1 5334072 ITVJQCZEIJNLMO-YBFXNURJSA-N 295.411 3.925 30 40 CHEB N#Cc1cccc(CNc2nnc(C3CCCCC3)o2)c1 95990035 INKWODMUTWLAQB-UHFFFAOYSA-N 282.347 3.601 30 40 CHEB O[C@@H]1[C@H]2CCC[C@H]1[C@]13CCCC[C@@]1(O3)[C@H]2c1ccccc1 252693517 DNEOQBWZOLXNQO-PKRLLGJHSA-N 284.399 3.643 30 40 CHEB biogenic Cc1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)cc1Cl 642814734 UQXGXRURODWRIA-UHFFFAOYSA-N 286.995 3.601 30 40 CHEB CCOc1ccc(/C=N/c2ccc(/C=C/C(=O)O)cc2)cc1 4281056 WGWBOCQKPUEQCQ-CLHQEALVSA-N 295.338 3.934 30 40 CHEB C=CC[N+]1(C)C[C@H](C)/C(=N\Nc2ccccc2)C[C@H]1C 5396268 GPOJJAKGYOUCID-FQVAPGHWSA-N 272.416 3.515 30 40 CHEB N#Cc1ccc(Oc2ncnc3ccccc23)c(Cl)c1 25004560 CLCQJQFMUWIJRG-UHFFFAOYSA-N 281.702 3.947 30 40 CHEB Cc1c(CCC(C)C)c(=O)n2c([nH]c3ccccc32)c1C#N 100573478 AVGTWRLHTJIKNU-UHFFFAOYSA-N 293.370 3.550 30 40 CHEB Fc1c(F)c(F)c(CCC(F)(F)F)c(F)c1F 100974999 FMUPCXGYMFKRMJ-UHFFFAOYSA-N 264.115 3.877 30 40 CHEB CCN(CC)CC[C@@](Br)(C#N)c1ccccc1 6382367 RVTLYOXZNZCUNW-CQSZACIVSA-N 295.224 3.532 30 40 CHEB COc1ccc([C@H](C#N)Nc2ccccc2C)cc1 477904 VVKMAVNKLAFJPG-INIZCTEOSA-N 252.317 3.680 30 40 CHEB C[C@@H](Oc1cccc(C#N)c1)c1nnc(-c2ccccc2)o1 8184753 NHDJWRBDGIBDRX-GFCCVEGCSA-N 291.310 3.748 30 40 CHEB C=CCOc1cccc([C@H]2CC(=O)Nc3ccsc32)c1 12363630 XGEIDZULIHAANZ-CYBMUJFWSA-N 285.368 3.787 30 40 CHEB COc1ccc2c(c1)CC/C(=C\c1ccc(C#N)cc1)C2=O 6665251 IIDKNUHFKDAWNT-MHWRWJLKSA-N 289.334 3.779 30 40 CHEB Cc1cc(C)c(C#N)c(N2CCc3sccc3[C@@H]2C)n1 48936817 AAMCWDRVYVWCKW-LBPRGKRZSA-N 283.400 3.755 30 40 CHEB CCCC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)F 1565660584 OEKWCQLAQBQWDP-UHFFFAOYSA-N 298.198 3.943 30 40 CHEB COc1ccc([N+](=O)[O-])cc1/N=C/c1c[nH]c2ccccc12 65874 SZSFSJVTPMQDIE-VCHYOVAHSA-N 295.298 3.835 30 40 CHEB C[C@]1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1 5004818 IJAOQGGVUPPNCL-SFHVURJKSA-N 274.323 3.552 30 40 CHEB COc1cc(/C=C/C(C)=N\Nc2ccccc2)ccc1O 5412392 CARBZLPSZKHGRZ-JVJKBMKJSA-N 282.343 3.902 30 40 CHEB O=C1C(O)=C(/C=C/c2ccccc2)C(=O)c2ccccc21 8618837 FMAJLTGEJGSZBH-ZHACJKMWSA-N 276.291 3.591 30 40 CHEB C[C@@H](NCc1cccc(F)c1F)c1ccc(C#N)cc1 37749498 VRKMOBDJAUOWPB-LLVKDONJSA-N 272.298 3.687 30 40 CHEB CCCOc1ccccc1C(=O)Nc1ccccc1C#N 8560938 RKHSYVWONCMYQQ-UHFFFAOYSA-N 280.327 3.599 30 40 CHEB O=C(/C=C/c1ccccn1)c1cc(Cl)cc(Cl)c1O 4996108 XYDGLNDCTUQBAE-SNAWJCMRSA-N 294.137 3.990 30 40 CHEB O=C(O)c1ccc(N/C=C2\Sc3ccccc3C2=O)cc1 100445152 GVVPBDFQFXEAKU-ZROIWOOFSA-N 297.335 3.627 30 40 CHEB Cc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2F)cc1 273833 IWTNJOYJACMUDN-CXUHLZMHSA-N 258.252 3.793 30 40 CHEB CC1=Cc2ccccc2[C@H](C#N)N1C(=O)c1ccccc1 478192 XZDFOLUDAFZNQX-KRWDZBQOSA-N 274.323 3.768 30 40 CHEB Cn1c(-c2ccccc2)c(C(=O)CC#N)c2ccccc21 3289242 PDGSUVUSLPTBIF-UHFFFAOYSA-N 274.323 3.942 30 40 CHEB C=CCn1c(/N=C/c2ccccc2O)nc2ccccc21 4599561 JKNBNAJLHXHRBE-LDADJPATSA-N 277.327 3.679 30 40 CHEB COc1cc(OC)c(/C=N/Nc2ccccc2)cc1Cl 408590253 OKBBZLPYSNODHU-LICLKQGHSA-N 290.750 3.803 30 40 CHEB CCCCOc1ccc(/C=N\Nc2nccs2)cc1 31854332 XBTXIDVSLBWIQI-WJDWOHSUSA-N 275.377 3.768 30 40 CHEB CC#C/C(O)=N/[C@@H](Cc1cccc(OC)c1)c1ccccc1 330032410 MTGCIJFOEDAWBU-SFHVURJKSA-N 293.366 3.959 30 40 CHEB Cc1ccc2cc(/C=N/c3ccccc3)c(=O)[nH]c2c1 1265745 SYSBFQGNHPGEEP-WOJGMQOQSA-N 262.312 3.587 30 40 CHEB CC1(C)CC(=NO)c2cc(Br)ccc2C1 1857793474 RILSBOFEPLKKTC-UHFFFAOYSA-N 268.154 3.600 30 40 CHEB N#Cc1sc2nc3c(c(C(F)(F)F)c2c1N)CCCC3 4228004 PTKXGEYQXKIHPE-UHFFFAOYSA-N 297.305 3.648 30 40 CHEB C(=N/Cc1ccccc1)\c1ccc(OC2CSC2)cc1 440158 QYLVZKKNIGOCAG-WOJGMQOQSA-N 283.396 3.800 30 40 CHEB CC(C)C[C@@H](/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)O 100366595 ZDKBDLUPBIVDFF-OSAGUDHFSA-N 278.392 3.685 30 40 CHEB Cc1sc(NC(=O)[C@@H]2CC=CCC2)c(C#N)c1C 13015172 AOABKQAUTAYAND-LLVKDONJSA-N 260.362 3.531 30 40 CHEB C=CCSCC(=O)Nc1ccc2ccccc2c1 39315711 CTLDGUOWUFLJSN-UHFFFAOYSA-N 257.358 3.698 30 40 CHEB O=C(O)c1cccc(-n2cccc2/C=N/c2ccccc2)c1 409089064 MTTQZTPMPJBJLS-CPNJWEJPSA-N 290.322 3.926 30 40 CHEB N#CC1(COc2ccc(Br)cc2)CCC1 85390370 BWZMTCUZDSFEIU-UHFFFAOYSA-N 266.138 3.522 30 40 CHEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccco1 5206553 SSWGBWNICNVLGN-FRKPEAEDSA-N 299.208 3.653 30 40 CHEB COc1ccc(CN(C)/N=N/c2ccc(C#N)cc2)cc1 18211491 JILBEADYFRIZPK-VHEBQXMUSA-N 280.331 3.698 30 40 CHEB Clc1cccc(/C=N/Nc2ccccn2)c1Cl 5657944 WXGDBXXWJMRQCZ-LZYBPNLTSA-N 266.131 3.834 30 40 CHEB C=CCCC(=O)N[C@H](c1ccsc1)c1cccs1 618256160 OJTVGROHNRVWPJ-CQSZACIVSA-N 277.414 3.981 30 40 CHEB CC1(C)OC12[C@@H]1CC[C@@H]2c2c(F)c(F)c(F)c(F)c21 101049677 ZRGAVQMLSDVSLV-PHDIDXHHSA-N 272.241 3.765 30 40 CHEB COc1ccccc1CN/N=C/c1cccc(OC(C)C)c1 20762878 IMYSVYFUBKBFQW-XDHOZWIPSA-N 298.386 3.606 30 40 CHEB C[C@H]1CCC[C@@H](C)N1/N=C/c1ccccc1OC(F)F 12617629 SLCKKVHNXCAZQY-XEDGVODESA-N 282.334 3.885 30 40 CHEB O=C(/C=C/c1cccc(Cl)c1)c1cccc(O)c1 8322396 HWENTGQOATXSPU-BQYQJAHWSA-N 258.704 3.942 30 40 CHEB Fc1ccc(/C=N/Nc2ccc3ccccc3n2)c(F)c1 4868671 FTPJGHQUVSKBTP-VXLYETTFSA-N 283.281 3.959 30 40 CHEB CSc1cc(-c2ccc(Cl)cc2)oc(=O)c1C#N 5919136 DSLIJABHAVBSDV-UHFFFAOYSA-N 277.732 3.554 30 40 CHEB COc1ccc(N/C=C/C(=O)c2cccs2)c(OC)c1 409353610 ODFBEYLQWVNRAW-BQYQJAHWSA-N 289.356 3.574 30 40 CHEB CCCCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 1959629 BTMPUBOIQIKLON-SNVBAGLBSA-N 276.405 3.873 30 40 CHEB C=CCNC(=O)N(Cc1ccccc1)[C@H](C)c1ccccn1 72270473 KHFKFHRAMIOVRC-OAHLLOKOSA-N 295.386 3.540 30 40 CHEB Cc1ccc(C)c(C(=O)/C=C/Nc2cccc(C#N)c2)c1 44844429 LFLOEKWTEBENDD-CMDGGOBGSA-N 276.339 3.984 30 40 CHEB C#CCOc1ccc(CNc2ccc(OCC)cc2)cc1 237025468 XAWJFEYBXKHSKT-UHFFFAOYSA-N 281.355 3.709 30 40 CHEB CCCCCCCCCCCC[C@H](NC(C)=O)C(=O)O 100303394 UNPKYTNUABIHLJ-HNNXBMFYSA-N 285.428 3.887 30 40 CHEB C[C@H]1C[C@@H](C)CN(c2cc(C#N)c(C#N)cc2Cl)C1 17123043 DMQYENWZWTWSMM-PHIMTYICSA-N 273.767 3.566 30 40 CHEB O=C(/C=C/c1cccs1)c1cc2ccccc2oc1=O 4268131 VQVMLZLOGBLZDV-BQYQJAHWSA-N 282.320 3.751 30 40 CHEB O=C(/C=C/c1ccc(Cl)cc1)c1ccc(O)cc1 4280704 OQSNPMDWFJMKLH-XCVCLJGOSA-N 258.704 3.942 30 40 CHEB C=CCCCCCC[C@H](O)CNCc1ccccc1 26897888 VEWDZLYJJKAWMZ-KRWDZBQOSA-N 261.409 3.664 30 40 CHEB CCCCCCCNC(=S)Nc1ccc([N+](=O)[O-])cc1 97960057 YZPLATJBFPWMES-UHFFFAOYSA-N 295.408 3.852 30 40 CHEB COc1ccc(C(=O)/C=C(\C)Nc2cc(C)ccn2)cc1 32100353 WAYHIBPPSNEWKU-ACCUITESSA-N 282.343 3.597 30 40 CHEB C=C(I)CC(F)(F)C(F)(F)F 71790169 UEEGHKHOKNMXKS-UHFFFAOYSA-N 285.981 3.523 30 40 CHEB CN(Cc1ccccc1)c1oc(-c2ccccc2)nc1C#N 135182 XZEKCNJLFDRNRP-UHFFFAOYSA-N 289.338 3.850 30 40 CHEB N#C[C@H]1C[C@H](c2cccs2)Nc2ccccc2N1 1578830 QMFYSUPTPDYBCQ-ZWNOBZJWSA-N 255.346 3.609 30 40 CHEB Cc1cc2c(n1-c1ccccc1)CC(C)(C)C/C2=N/O 101023557 MFDVDCYYUZARIN-SDXDJHTJSA-N 268.360 3.936 30 40 CHEB CC(=O)Nc1cc(Cl)ccc1NCc1ccccc1C#N 69708575 JPZYYWXOTPXMER-UHFFFAOYSA-N 299.761 3.782 30 40 CHEB CCN(/C(S)=N\CCOC)c1cccc2ccccc12 13684238 KYXZILWTVUCZGI-UHFFFAOYSA-N 288.416 3.598 30 40 CHEB C[C@H](c1cccs1)[S@@](=O)Cc1ccc(C#N)cc1 84667333 RYPBXVUDQUNFMI-ADLMAVQZSA-N 275.398 3.630 30 40 CHEB CC(=O)C1=C(C)OC(C)=C[C@]12Nc1cc(Cl)ccc1O2 40545387 UHGLWGHQEBIAEJ-OAHLLOKOSA-N 291.734 3.638 30 40 CHEB CCCC[C@@H](CC)CC(=O)[C@@H](C#N)c1nc(C)cc(C)n1 96409740 QONVWUAJIGXNQZ-HUUCEWRRSA-N 287.407 3.876 30 40 CHEB CCO[C@@H](C)OCC#Cc1ccc(Cl)c(Cl)c1 95633463 KXTDYXGXBGWEBV-SNVBAGLBSA-N 273.159 3.744 30 40 CHEB CCOP(=O)(OCC)O/N=C(/C)c1ccc(F)cc1 5575811 PEXHJFAYRHVMGN-UVTDQMKNSA-N 289.243 3.747 30 40 CHEB CC[C@H](C)Nc1oc(/C=C/c2cccc(OC)c2)nc1C#N 8326815 CLOGGAIKDLJZDY-BCPZQOPPSA-N 297.358 3.936 30 40 CHEB O/N=C(\c1ccccc1)c1ccc2ccccc2c1O 6528968 IRHAPSPEGVYEQW-FBMGVBCBSA-N 263.296 3.772 30 40 CHEB CCOc1ccc(C(=O)/C=C/c2ccc(OC)cc2)cc1 27517976 TVLSWWNGJQOGJQ-AWNIVKPZSA-N 282.339 3.990 30 40 CHEB CCOc1ccc([C@@H](C)Nc2ccc(C#N)cn2)cc1OC 47511436 QDNCYDMWVJXFLV-GFCCVEGCSA-N 297.358 3.534 30 40 CHEB Oc1ccccc1/C=N/Cc1cccc(Br)c1 57411783 NQWOOLZOGTVVAI-MHWRWJLKSA-N 290.160 3.774 30 40 CHEB O=C1C=CC(=O)C1c1ccc(N=Nc2ccccc2)cc1 409060376 ZJQPHKDZGNBJOH-UHFFFAOYSA-N 276.295 3.894 30 40 CHEB Cc1ccc(/N=C2/C(=O)Nc3ccccc32)cc1Cl 13902719 MMSJKZYFGQINFZ-UHFFFAOYSA-N 270.719 3.721 30 40 CHEB C/C(=N\O)c1ccc(OCc2ccc(F)cc2)cc1 19809191 DVFHLLSPLNIERZ-GZTJUZNOSA-N 259.280 3.603 30 40 CHEB COc1ccc(N/C(S)=N/C2CCCCC2)c(OC)c1 13684931 ASSXCANPBPHEOC-UHFFFAOYSA-N 294.420 3.734 30 40 CHEB N#Cc1ccc(-c2ccc(Br)cc2F)o1 73638287 DNLJLMVRUWJQMV-UHFFFAOYSA-N 266.069 3.720 30 40 CHEB Cc1c(/C=C/C(=O)/C=C/N(C)C)sc2ccccc12 162050 RZLJCDJVWAVLCF-BNFZFUHLSA-N 271.385 3.867 30 40 CHEB CCOc1ccccc1/C=N/c1ccc(C)cc1O 297267 BFAYQPONUTUEAE-GZTJUZNOSA-N 255.317 3.850 30 40 CHEB C=CCN1C(=O)/C(=C\c2ccc(CC)cc2)SC1=S 2992931 GGUDXSKINSZTAS-JLHYYAGUSA-N 289.425 3.636 30 40 CHEB Cc1ccc(/C=N/NCc2ccc(Cl)cc2)cc1 10118852 YQWVEQLNIFVWBW-LICLKQGHSA-N 258.752 3.772 30 40 CHEB Cc1ccc(/N=C2\NC(=O)/C(=C\c3ccco3)S2)cc1C 9404185 JXTJVDBIQKIAAJ-NTEUORMPSA-N 298.367 3.788 30 40 CHEB Cc1ccccc1C(=O)/C=C/c1ccc(C(=O)O)cc1 8322507 USGAKVCLFQJATR-DHZHZOJOSA-N 266.296 3.589 30 40 CHEB COC(=O)c1ccc(/C=C/C(=O)c2ccc(C)c(C)c2)cc1 13135210 KQIKSPXVMPPBKB-YRNVUSSQSA-N 294.350 3.986 30 40 CHEB CN(C)/C=N/c1nc(-c2sccc2Cl)cs1 5342016 JMJNSMZRSSFHGI-WUXMJOGZSA-N 271.798 3.746 30 40 CHEB CCOc1ccccc1C(=O)/C=C/c1ccc(C#N)cc1 7713714 VBROCDZLXHKCQM-VAWYXSNFSA-N 277.323 3.853 30 40 CHEB C[C@H]1CCCN(c2oc(-c3cccc(F)c3)nc2C#N)C1 96346376 XPWUWMFFGMQMKZ-NSHDSACASA-N 285.322 3.589 30 40 CHEB CC(C)(CCC#N)CNc1ccc(Cn2cccn2)cc1 89761651 ORCVNQMENLRHPX-UHFFFAOYSA-N 282.391 3.673 30 40 CHEB N#Cc1ccc2ncc(-c3c[nH]c4ccccc34)nc2c1 77024338 HHJYLBZOUAKIFO-UHFFFAOYSA-N 270.295 3.650 30 40 CHEB O/N=C/c1ccc(Sc2ccc(Cl)cc2)nc1 100468419 IAPLKXUVLRMUMN-OVCLIPMQSA-N 264.737 3.694 30 40 CHEB CCCCCCCCCOc1ccc(C(N)=O)cc1 2512554 VLBLYHLLOUPDFU-UHFFFAOYSA-N 263.381 3.915 30 40 CHEB CC#C[C@]1(OC(C)=O)CC[C@@H](c2ccccc2)CC1 101378263 LGVMOLAOFJEAFW-CALCHBBNSA-N 256.345 3.669 30 40 CHEB CCOc1ccc(/C=C/C(=O)c2ccc(C)o2)cc1 58452922 ZVXSNMVCDGCQTN-JXMROGBWSA-N 256.301 3.883 30 40 CHEB CC(=O)c1cc(C#N)c(Oc2cc(C)cc(C)c2)nc1C 1382999 CEORPXLZYPVQGD-UHFFFAOYSA-N 280.327 3.873 30 40 CHEB C=CCCC[C@H](C=C)S(=O)(=O)c1ccc(C)cc1 2074660 QIWXZMRMBMTRGY-AWEZNQCLSA-N 264.390 3.680 30 40 CHEB Oc1ccc(Br)cc1/C=N/C1CCCC1 57411873 PLTFPIBRPBNXKB-RIYZIHGNSA-N 268.154 3.516 30 40 CHEB C/C(=N\OC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccccc1 13118658 USZMRMOXPZKKKA-YVPLBCMISA-N 279.339 3.758 30 40 CHEB N#Cc1cnn2c(-c3ccccc3)cc(-c3ccccc3)nc12 4723631 BUDVHSGVTPSBHF-UHFFFAOYSA-N 296.333 3.935 30 40 CHEB COc1cccc(/C=N/c2cc(C(C)C)ccc2O)c1O 95482086 SDSVPEPNONHXLQ-VCHYOVAHSA-N 285.343 3.980 30 40 CHEB N#C[C@@H](C(=S)S)c1ncc(C(F)(F)F)cc1Cl 575623578 LOWBRUHLENFMNJ-RXMQYKEDSA-N 296.726 3.618 30 40 CHEB Cc1cccc(-n2ccnc2SC[C@@H](C#N)CCC#N)c1 66401301 BJXBWJZCQWWLSU-CQSZACIVSA-N 296.399 3.716 30 40 CHEB CCCCCOc1cccc(B2OC(C)(C)C(C)(C)O2)c1 211240590 KWHRZZINNARAAO-UHFFFAOYSA-N 290.212 3.555 30 40 CHEB CCCCC[C@@H](CN(C)C)C(=O)/C=C/c1cccc(O)c1 1565250 WZDGBYBTKNENBH-PCUGXKRQSA-N 289.419 3.733 30 40 CHEB C=C1CC2(OC1=O)c1ccccc1CCc1ccccc12 1625336 GHIMMECAKCIHTG-UHFFFAOYSA-N 276.335 3.532 30 40 CHEB CCOC(=O)[C@](C)(C#N)C(c1ccccc1)c1ccccc1 1709864 YCIQHAHYXJCWQM-LJQANCHMSA-N 293.366 3.911 30 40 CHEB C#CCN(Cc1ccc(C)cc1)C(=O)c1cc(F)ccc1F 58108626 RYXDFXSEONWWGH-UHFFFAOYSA-N 299.320 3.549 30 40 CHEB Cc1nn(C)cc1/C=C/C(=O)C12CC3CC(CC(C3)C1)C2 6527167 RFMFONVBAQUDDH-ONEGZZNKSA-N 284.403 3.527 30 40 CHEB N#Cc1c2c(c(-c3ccccc3)n(C3CC3)c1=O)CCCC2 67257803 HNVKJELQSYATMX-UHFFFAOYSA-N 290.366 3.601 30 40 CHEB CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=N/O)cc21 113814832 VMMGMFCMOVUBIL-LZYBPNLTSA-N 264.756 3.780 30 40 CHEB CCN(CC)CC(C)(C)C(=O)/C=C/c1ccc(C)cc1 1592431 MZOXFMTXDJWLNP-OUKQBFOZSA-N 273.420 3.945 30 40 CHEB COc1ccc(C)cc1[C@H](C)NCc1cccc(C#N)c1 11094990 WTKADXCACWQXHJ-AWEZNQCLSA-N 280.371 3.726 30 40 CHEB N#Cc1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1 118621 GDFZTNIMNREKTD-UHFFFAOYSA-N 274.663 3.912 30 40 CHEB Clc1ccc(CN/N=C/c2c[nH]c3ccccc23)cc1 10118858 CTTBHTXAQHGETH-RGVLZGJSSA-N 283.762 3.945 30 40 CHEB O=C1CCCC2=C1[C@H]1CCC[C@@](NCc3ccccc3)(C1)O2 100360573 DROFMUVYDHRJJH-KXBFYZLASA-N 297.398 3.700 30 40 CHEB N#Cc1c(Cl)cccc1[C@@H](C#N)c1ccccc1 1391587 BEFBWKMQJBJPAA-ZDUSSCGKSA-N 252.704 3.867 30 40 CHEB CC1(C)[C@]2(c3ccccc3)[C@@H]3[C@H]([C@H]4O[C@H]34)[C@@]12c1ccccc1 101043602 XUXASCGAKCXBGC-TWYNJABESA-N 288.390 3.929 30 40 CHEB Cc1cccc(/C=N\N=C(/S)Nc2ccccc2)c1 5237146 AATSHOMZWYTHHP-WJDWOHSUSA-N 269.373 3.727 30 40 CHEB C/C(=N\Nc1ccc(C(F)(F)F)cn1)c1ccc(N)cc1 7063905 SOZPFYUWKFPQGY-AWQFTUOYSA-N 294.280 3.519 30 40 CHEB N#Cc1ccc(CNc2ccccc2Br)cc1 19922702 QRRJYVRBDWIQHP-UHFFFAOYSA-N 287.160 3.933 30 40 CHEB C=CCOC(=O)c1cccc(OCc2cccc(F)c2)c1 216800143 NPKHRCBQRWIRPA-UHFFFAOYSA-N 286.302 3.748 30 40 CHEB CCOc1ccc(C(=O)/C=C/c2ccccc2OC)cc1 32500978 CWAXQPABGYADLQ-JLHYYAGUSA-N 282.339 3.990 30 40 CHEB Clc1ccc(C#CCO[C@H]2CCCCO2)cc1Cl 95633487 VIFHUCKPOCVXGS-AWEZNQCLSA-N 285.170 3.888 30 40 CHEB Cc1ccc(NC(=O)/C=C2\C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cc1 4267096 SJAXRTFNCRLXAP-PTOAJDGSSA-N 297.398 3.885 30 40 CHEB Cc1c(/C=C/c2nc3ccccc3s2)cc(C#N)n1C 5830586 MMQSANLSNRZYDU-BQYQJAHWSA-N 279.368 3.985 30 40 CHEB C#C[C@H](CCCC)OC(=O)N[C@H](C)c1ccccc1 1613316 MDBQWBJLGLIFOH-UKRRQHHQSA-N 259.349 3.666 30 40 CHEB O=C(C=C(C(F)(F)F)C(F)(F)F)c1ccco1 1623491 DTQHSVUPGPFERQ-UHFFFAOYSA-N 258.117 3.513 30 40 CHEB C=CCOC(=O)/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 4753847 MCUMWPMQTXRZDR-VQHVLOKHSA-N 299.282 3.597 30 40 CHEB C=CCOc1ccc(C(=O)N(C)C2CCCCC2)cc1 12137617 GADVXIXTLDMWSV-UHFFFAOYSA-N 273.376 3.656 30 40 CHEB Cc1cccc(NC(=S)NN=C2CCCC2)c1C 6288408 PCIAMUNUBDYMOH-UHFFFAOYSA-N 261.394 3.520 30 40 CHEB N#Cc1ccccc1NC(=O)c1ccccc1C(F)(F)F 19439910 OUGANMQHMFNVLV-UHFFFAOYSA-N 290.244 3.829 30 40 CHEB Cc1ccccc1C1CCN(C[C@H](C#N)CCC#N)CC1 96405772 IVUXFFNPABSSGL-INIZCTEOSA-N 281.403 3.618 30 40 CHEB Fc1cc(C(F)(F)F)c2nc(C(F)(F)F)[nH]c2c1 50860851 RGUNTHWRXSMJRS-UHFFFAOYSA-N 272.123 3.740 30 40 CHEB CCCCCCCOC(=O)COc1ccccc1 1615276 NDKOSTWDFLFUOX-UHFFFAOYSA-N 250.338 3.579 30 40 CHEB CC(C)Cc1ccc(C(=O)/C=C/c2cnn(C)c2)cc1 32888142 RZWLLHRYPNTDGN-RMKNXTFCSA-N 268.360 3.515 30 40 CHEB C/C(=N\O)c1ccc(Oc2ccc(/C(C)=N/O)cc2)cc1 104356648 XVOIJUAHDHHAAA-JYFOCSDGSA-N 284.315 3.875 30 40 CHEB COc1c(Br)cc(C(C)(C)C)cc1C#N 57339536 DFODBJCEPNDCMH-UHFFFAOYSA-N 268.154 3.627 30 40 CHEB N#Cc1ccc(C(=O)N[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)cc1 24231696 JPXIORIYKBSQLA-USXIJHARSA-N 282.387 3.647 30 40 CHEB N#Cc1cccc(CN[C@@H]2CCC[C@H](C(F)(F)F)C2)c1 35257514 YHSDTLVFNVCCLX-UONOGXRCSA-N 282.309 3.769 30 40 CHEB Oc1cccc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)c1 20933451 WXNXQRCNUXVEEO-LICLKQGHSA-N 295.367 3.800 30 40 CHEB C=CCc1cccc(/C=N/Nc2ccc(OC)cc2)c1O 4837526 CCGSVKOYVJJEGS-LDADJPATSA-N 282.343 3.575 30 40 CHEB COc1cc2c(cc1/C=N/c1cc(C)ccc1C)OCO2 409066454 LFUFUDYORCAFBZ-GIJQJNRQSA-N 283.327 3.791 30 40 CHEB Cc1ccc(/N=C\c2ccc(O[C@@H](C)C(=O)O)cc2)c(C)c1 408814284 SKHCBKNKONWDOH-KVMVOAJRSA-N 297.354 3.906 30 40 CHEB N#Cc1c(Cl)nc2c(c1-c1ccccc1)CCC2 41324770 GMHWCSDGOQJWCQ-UHFFFAOYSA-N 254.720 3.762 30 40 CHEB N#Cc1c(C2CCCCC2)nn(Cc2cccc(F)c2)c1N 225841750 CNFMRGJBKSGEEE-UHFFFAOYSA-N 298.365 3.572 30 40 CHEB C#C[C@]1(O)CC[C@@H]2[C@H]3C=Cc4cc(O)ccc4[C@@H]3CC[C@@]21C 169331398 CLXHHBFTRYNQBO-KNJMJIDISA-N 294.394 3.693 30 40 CHEB N#CCc1ccc(NC(=S)Nc2ccc(F)cc2)cc1 18145479 XQHWQXDGGJPPPT-UHFFFAOYSA-N 285.347 3.701 30 40 CHEB Cc1cccc2c1NC(=O)/C2=N/c1ccc(Cl)cc1 8656725 ZWUKEUMIJRWGMM-UHFFFAOYSA-N 270.719 3.721 30 40 CHEB Oc1ccc(Br)cc1/C=N/c1ccccc1 17023268 UBWNXKBHOIRKNG-OQLLNIDSSA-N 276.133 3.905 30 40 CHEB O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1Sc1nc2ccccc2o1 100965820 IUVCIGXOBBTISY-GCIQPXLFSA-N 274.345 3.549 30 40 CHEB C#Cc1cccc(NC(=O)N2C[C@@H](C)CCC[C@@H]2C)c1 76069052 XXTXJURRJCMGSG-KBPBESRZSA-N 270.376 3.710 30 40 CHEB CCOc1ccc(/C=N/c2ccc(N(C)C)cc2)cc1 100243408 UUBMWSMDLQOPGC-QGOAFFKASA-N 268.360 3.902 30 40 CHEB C[C@H](NC(=O)c1ccccc1-c1ccccc1C#N)C1CC1 10031389 LROAIEJNVFCLMF-ZDUSSCGKSA-N 290.366 3.754 30 40 CHEB COc1cccc(/C=N/Nc2ccccc2)c1OC(C)C 409015682 PLZJGQOWIQQZDS-LDADJPATSA-N 284.359 3.928 30 40 CHEB CSc1ccccc1/N=C/c1cccc([N+](=O)[O-])c1O 409106181 MTFZJPQPKAPCBJ-OQLLNIDSSA-N 288.328 3.773 30 40 CHEB C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1C=CC2=O 253617500 QGMIMUFFHDLVHF-KVGGFXGBSA-N 286.415 3.943 30 40 CHEB COc1cc(F)ccc1C(=O)/C=C/c1ccccc1 575357365 IHHZFBHGUANIPI-JXMROGBWSA-N 256.276 3.730 30 40 CHEB COc1ccc(/N=C(\C)c2cc3ccccc3oc2=O)cc1 4701597 ZTCSDAOCIKVGNF-XDHOZWIPSA-N 293.322 3.942 30 40 CHEB C[C@@H](O)c1cccc(N/C=C/C(=O)c2ccccc2)c1 409066937 HZAGNEVGELCBIY-OCHBPSSRSA-N 267.328 3.548 30 40 CHEB C[C@H]1C[C@H](C)CN(c2c(N)cc(C#N)n2C2CCCC2)C1 225867464 GRBGQWDVIYKXBX-STQMWFEESA-N 286.423 3.539 30 40 CHEB CC(C)(C)C1=CC(C(C)(C)C)=C(Br)C(=O)C1=O 5379546 AFTGSAVHWOUYLB-UHFFFAOYSA-N 299.208 3.806 30 40 CHEB CC1(C)Cc2nc(NC3CCCCC3)c(C#N)cc2CO1 19905128 NMIPGTKZQFIPIC-UHFFFAOYSA-N 285.391 3.549 30 40 CHEB C[C@@H](NCc1cccc(C#N)c1)c1ccc(F)c(F)c1 11036074 CMNKYMDBWGCEBU-LLVKDONJSA-N 272.298 3.687 30 40 CHEB O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CCc2ccccc21 105108 WEBULUVFDZSBFP-KAMYIIQDSA-N 279.295 3.807 30 40 CHEB aggregator CCCCCCCCCCOCC[N+]1(C)CCOCC1 102129531 HBPFEFMGNHCASY-UHFFFAOYSA-N 286.480 3.621 30 40 CHEB C=CCOc1ccc(C(=O)N[C@@H]2CCc3ccccc32)cc1 32786772 VWFQDNVYVJGYSW-GOSISDBHSA-N 293.366 3.669 30 40 CHEB N#Cc1ccc(C(=O)OCc2cccc(Cl)c2)cc1 6638374 YWIMWYCKDVWEQL-UHFFFAOYSA-N 271.703 3.569 30 40 CHEB O[C@](C#CCN1CCCCC1)(c1ccccc1)C1CCCC1 38880636 WORSCAWCTJLXQL-HXUWFJFHSA-N 297.442 3.554 30 40 CHEB C=CCSc1nc(N(CC)CC)c2sccc2n1 5794799 GLQGKBSYJAGVAW-UHFFFAOYSA-N 279.434 3.816 30 40 CHEB N#CCN(C(=O)c1ccc2ccccc2c1)C1CCCC1 71914694 YXJSALRZWYAVRH-UHFFFAOYSA-N 278.355 3.748 30 40 CHEB C[C@@H](NCCCC#N)c1ccc(C(F)(F)F)cc1 96490874 RADFJLSPUHBBAL-SNVBAGLBSA-N 256.271 3.660 30 40 CHEB CCCCCCCNS(=O)(=O)c1cc(C)c(C)cc1C 98048391 VNQIOIHVXATMEY-UHFFFAOYSA-N 297.464 3.861 30 40 CHEB N#CCc1ccc(OC(F)(F)[C@@H](F)OC(F)(F)F)cc1 98210920 BBDSWBVZTSMPKI-VIFPVBQESA-N 299.170 3.556 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccc(C)o2)cc1OC 5003408 SHJRAEDYHUSHHR-FNORWQNLSA-N 272.300 3.501 30 40 CHEB C=CCNCc1ccccc1OCc1ccc(F)cc1 6855940 YXPVYKJJFHUHMO-UHFFFAOYSA-N 271.335 3.680 30 40 CHEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\Nc1ccccc1C(=O)O 100364397 HQZFNBAHDOKMNO-SZHSMQGVSA-N 299.370 3.706 30 40 CHEB O[C@H]1[C@@H]2CCC[C@@H]1[C@@H](c1ccccc1)[C@]13CCCC[C@]21O3 100742296 DNEOQBWZOLXNQO-MJJLTSLDSA-N 284.399 3.643 30 40 CHEB N#Cc1ccc(Sc2ncc(-c3ccc(F)cc3)[nH]2)nc1 24988338 DHIANFHIVTXXKE-UHFFFAOYSA-N 296.330 3.634 30 40 CHEB O/N=C1/CCC=CCC[C@@H]1Sc1nc2ccccc2[nH]1 100965895 CGFHGPOGYLPSGF-AXROASEVSA-N 287.388 3.984 30 40 CHEB C=CCOc1cccc(NC(=O)Cc2ccc(F)cc2)c1 55714368 AUNIMZWXIGJUER-UHFFFAOYSA-N 285.318 3.572 30 40 CHEB C[C@@H](c1cccs1)N(C)C(=O)/C=C/c1ccccc1C#N 48249280 WUHLTOQYPZDRAB-LXKVQUBZSA-N 296.395 3.853 30 40 CHEB COc1ccccc1/C=C/C(=O)c1ccc(NC(C)=O)cc1 4649209 ASDDMCAZRJHKBL-FMIVXFBMSA-N 295.338 3.550 30 40 CHEB CC1(C)CCC[C@@]2(O[C@H]2c2ccc(Cl)cc2)C1=O 4888967 RZJRQXASOLXLIZ-WFASDCNBSA-N 264.752 3.929 30 40 CHEB N#Cc1cccc(Nc2ncnc3c2oc2ccccc23)c1 8193308 ROSAVQVQQTZLAK-UHFFFAOYSA-N 286.294 3.991 30 40 CHEB CCN(CC)CC#CC[C@](O)(c1ccccc1)C(C)(C)C 96194466 GITYNLRQGASHPU-IBGZPJMESA-N 287.447 3.656 30 40 CHEB C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@H]2CCC(=O)C=C21 263612175 XXHZEOGTFLSTGW-WYYFUBDTSA-N 286.415 3.943 30 40 CHEB Cc1c(Cl)cccc1C#CCO[C@@H]1CCCCO1 95631597 OYIABWYEFVJVIG-OAHLLOKOSA-N 264.752 3.543 30 40 CHEB CCn1c(/N=C/c2cccc(OC)c2O)nc2ccccc21 266222 AYVLHANUMQYXOU-WOJGMQOQSA-N 295.342 3.521 30 40 CHEB C[N+](C)=C/C=C1/C=C(c2ccccc2)OC2(CCCCC2)O1 276619 CRTACVONODLUGD-BOPFTXTBSA-N 298.406 3.962 30 40 CHEB Cc1ccc(Cl)cc1/N=C1/C(=O)N(C)c2ccccc21 3155934 SZQAGEYDZRBEFK-OBGWFSINSA-N 284.746 3.746 30 40 CHEB Cc1ccccc1/N=C1\NC(C)(C)Cc2ccccc21 177682 MLKBQZYZOVMPKE-UHFFFAOYSA-N 264.372 3.998 30 40 CHEB O=C1C=C2c3ccccc3C[C@H]2[C@H](c2ccccc2)C1 1017373 RWUGLYBNPDTXKJ-ROUUACIJSA-N 260.336 3.999 30 40 CHEB COc1ccccc1/C=C/C(=O)c1ccc(C)cc1OC 24717880 BDCTVVSZQLITSJ-PKNBQFBNSA-N 282.339 3.908 30 40 CHEB C[C@@H]1C[C@@H](C)CN(c2oc(-c3ccccc3)nc2C#N)C1 16742338 REUGFHORPBNCOT-CHWSQXEVSA-N 281.359 3.696 30 40 CHEB Cc1ccc(-n2cc(C#N)c3c(C)cc(C)nc32)cc1 72334153 HMNVMFYFPPJLDO-UHFFFAOYSA-N 261.328 3.822 30 40 CHEB C=CCOc1ccc(C(=O)NC[C@H](C)c2ccccc2)cc1 224638571 SQDIYDIRZPPJJS-HNNXBMFYSA-N 295.382 3.785 30 40 CHEB C=CCOC(=O)c1cccc(Oc2ccccc2)c1 58800745 SLQBMZBBXXREJL-UHFFFAOYSA-N 254.285 3.822 30 40 CHEB N#Cc1ccnc(Oc2ccc(Br)cc2)c1 19510184 FSCLVLZGCTWOTQ-UHFFFAOYSA-N 275.105 3.508 30 40 CHEB C(=N/Nc1ncnc2c1oc1ccccc12)\c1ccccc1 5600519 LLFSDNPTUIISAM-KEBDBYFISA-N 288.310 3.822 30 40 CHEB N#C[C@@H](c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 1598816 ITIBRNGRTMJAEN-AWEZNQCLSA-N 272.691 3.904 30 40 CHEB Nc1c(Cl)cc(/N=C/c2ccccn2)cc1Cl 439870 BNBYWHRQAFKBKQ-REZTVBANSA-N 266.131 3.721 30 40 CHEB N#CCn1c2ccc(Cl)cc2c2nc3ccccc3nc21 794522 KKARMGJASAGWAI-UHFFFAOYSA-N 292.729 3.915 30 40 CHEB COC(=O)c1cccc(N/C=C(/C(C)=O)c2ccccc2)c1 100278857 ZYPULQPOHGTJEI-ATVHPVEESA-N 295.338 3.515 30 40 CHEB [N-]=[N+]=Nc1ccc(C(=O)Nc2cccc3[nH]ccc23)cn1 108515531 KCYZZACVPXMFFO-UHFFFAOYSA-N 278.275 3.757 30 40 CHEB N#Cc1ccc(NC(=O)N2CCC[C@@H]2c2ccccc2)cc1 12908868 WMPDUIXOWVZFOJ-QGZVFWFLSA-N 291.354 3.927 30 40 CHEB CCn1cc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cn1 6637013 CLXCPEIFTXANEL-ONEGZZNKSA-N 284.403 3.702 30 40 CHEB CC1(C)CC(/N=C/c2cc3ccccc3[nH]2)CC(C)(C)N1 4828780 PZURHQUOUFBXBV-XDHOZWIPSA-N 283.419 3.896 30 40 CHEB Clc1nc(N/N=C/c2ccccc2)c2ccccc2n1 8861922 FDECNFZHHSCTHK-LICLKQGHSA-N 282.734 3.729 30 40 CHEB CCc1ccc(/C(C)=N/NCc2ccccc2OC)cc1 20762403 HXPCXBANCAYJCI-XSFVSMFZSA-N 282.387 3.771 30 40 CHEB CCN1C(=O)/C(=N/c2cccc(Cl)c2)c2ccccc21 409191202 DIDWSFMJMUUVFD-OBGWFSINSA-N 284.746 3.827 30 40 CHEB N#Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 34213984 IGSKVMQALPYWSB-UHFFFAOYSA-N 284.913 3.870 30 40 CHEB CCCN(CC#Cc1cc(F)cc(Cl)c1)CCC 95633343 LSJUJZHSJNESOU-UHFFFAOYSA-N 267.775 3.953 30 40 CHEB O=C1/C(=C/c2ccc(O)cc2)CCC[C@H]1CN1CCCCC1 1650736 VQLDGNPJEQIDME-MAUBAPBLSA-N 299.414 3.631 30 40 CHEB O=C1C=CC(=NN=C(c2ccccc2)c2ccccc2)C=C1 1595935 LLIMOZAAMAGSJH-UHFFFAOYSA-N 286.334 3.575 30 40 CHEB C=CCSc1sc(C(=O)OCC)c2c1C(=O)CCC2 4284552 XJLCKTFJOYQKEL-UHFFFAOYSA-N 296.413 3.722 30 40 CHEB O=C1C[C@H](c2ccco2)CC/C1=C\NNc1ccccc1 112257227 LKVZAJQLKMKSQN-MNWMYKRDSA-N 282.343 3.617 30 40 CHEB C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1/C=C/C(C)=O 95909823 BQLIBSZGTNAGNT-OQOGXPRXSA-N 290.403 3.995 30 40 CHEB biogenic,in-vitro CCc1ccc2c(c1)N[C@]1(C=C(C)OC(C)=C1C(C)=O)O2 40546420 CRBUPUVDHQBDMB-QGZVFWFLSA-N 285.343 3.547 30 40 CHEB CCCCCCCCNC(=O)COc1ccccc1 97941760 FKBHZOGTJRZHQQ-UHFFFAOYSA-N 263.381 3.542 30 40 CHEB COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)/C(=N/N)CC[C@H]12 245229289 SOXXAISJFSZAOS-DNNUAVPBSA-N 298.430 3.866 30 40 CHEB N#Cc1ccccc1Oc1ccc(C(=O)O)cc1Cl 48803794 FLWFXICVOGXLHF-UHFFFAOYSA-N 273.675 3.702 30 40 CHEB in-vitro COc1ccc2c(c1)[C@@]1(C)CCC[C@@](C)(C=O)[C@H]1CC2 5004453 XFBMUCKBDHHVRE-FGTMMUONSA-N 272.388 3.904 30 40 CHEB N#Cc1c(/N=C/c2cc(O)cc(O)c2)sc2c1CCCC2 11565681 YXTCLZHUYLUJTF-GIJQJNRQSA-N 298.367 3.660 30 40 CHEB C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)N(C)C 2015528 GJJQIGFCGLPOQK-INIZCTEOSA-N 278.399 3.836 30 40 CHEB in-vitro CC/C(=C\C(=O)c1ccc(OC)cc1)Nc1cccc(O)c1 18057083 SEXIWTJTWINHHS-WYMLVPIESA-N 297.354 3.990 30 40 CHEB N#Cc1ccsc1NC(=O)/C=C/c1ccccc1Cl 2692879 UBHFRSNMOVCAMV-AATRIKPKSA-N 288.759 3.925 30 40 CHEB CCCCCCCCC/C=C/C(=O)N1CCOCC1 1620733 ZKTMWLJUTZNGCI-ZHACJKMWSA-N 267.413 3.542 30 40 CHEB Oc1ccccc1/C=N/Nc1ccccc1C(F)(F)F 4935086 KAUXXEODCKEYGP-GIJQJNRQSA-N 280.249 3.857 30 40 CHEB CCOc1ccc(/N=C/c2n[nH]nc2-c2ccccc2)cc1 18032551 QSAVHDYAPVUWHM-LDADJPATSA-N 292.342 3.621 30 40 CHEB COc1ccc(/N=C/c2cc3ccc(C)cc3[nH]c2=O)cc1 5026894 MZXOLKFPZXBLCI-YBFXNURJSA-N 292.338 3.596 30 40 CHEB N#Cc1ccccc1CN1CCCc2cc(F)cc(F)c21 37176500 AQBUJVYYBFQFEG-UHFFFAOYSA-N 284.309 3.789 30 40 CHEB CCC(=O)Nc1ccc2sc(N/N=C(/C)CC)nc2c1 72229654 NKSTTXMIVUKTTH-MFOYZWKCSA-N 290.392 3.843 30 40 CHEB FC(F)(F)C(F)(F)/C=C/C(F)(F)C(F)(F)F 103530135 LGOQFJQJNHYWHK-OWOJBTEDSA-N 264.062 3.938 30 40 CHEB C/C(=N\N=C(/C)c1cc(C)ccc1O)c1cc(C)ccc1O 18007920 DHDUPQYVPAYEJF-IWGRKNQJSA-N 296.370 3.948 30 40 CHEB C=CCCC(=O)N1CCCC[C@@H](c2ccc(OC)cc2)C1 206883129 KRYIPIWDHWTYCE-MRXNPFEDSA-N 287.403 3.758 30 40 CHEB N#CCSc1nc2c(c([C@H]3CC=CCC3)c1C#N)CCC2 3894103 SWACGRXYUNHHOO-LBPRGKRZSA-N 295.411 3.881 30 40 CHEB Cc1ccc(/N=C/c2cc(Cl)ccc2O)cc1O 4359190 HAUBPCNUAKRZHT-LZYBPNLTSA-N 261.708 3.810 30 40 CHEB C=CC[C@@H](NCc1ccco1)c1ccc(OC)cc1OC 250556 FHLRGWXVDDMYIT-MRXNPFEDSA-N 287.359 3.704 30 40 CHEB N#CCCCCCCC(=O)c1cccnc1Cl 2392724 RKAWYAMDRRQJIK-UHFFFAOYSA-N 250.729 3.782 30 40 CHEB CCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1 2625439 PJRQZKCBGUYBOL-UHFFFAOYSA-N 296.282 3.851 30 40 CHEB N#Cc1c(Cl)nsc1NCC[C@@H]1C[C@H]2CC[C@H]1C2 107335882 AANGSMBQIINCBR-LPEHRKFASA-N 281.812 3.906 30 40 CHEB C/C(=C\C(=O)c1ccccc1)NCc1ccc(C)cc1 13940462 TYTPQCBKIIRPQG-NTCAYCPXSA-N 265.356 3.871 30 40 CHEB CSc1ccccc1C(=O)Nc1ccc(OCC#N)cc1 18828109 KVESXCGHUKCCAW-UHFFFAOYSA-N 298.367 3.563 30 40 CHEB N#Cc1cc(N)c(Cc2ccccc2)n1C1CCCC1 225853167 RXLLJJLONHXCBA-UHFFFAOYSA-N 265.360 3.648 30 40 CHEB CC(C)(C)OCC(F)(F)C(F)(F)C(F)(F)C(F)F 1565659629 JOLVOSSPDTXZEG-UHFFFAOYSA-N 288.178 3.973 30 40 CHEB COc1ccc(/C=N/c2ccc(C)c(C)c2)cc1O 62717 XGOAUTQWMQOUJI-LICLKQGHSA-N 255.317 3.768 30 40 CHEB CC(=O)C(=Cc1ccc(Cl)c(Cl)c1)C(C)=O 1513641 JUAFEEYZHUVDBA-UHFFFAOYSA-N 257.116 3.555 30 40 CHEB CCOc1cccc(N/C=C2\C[C@@H](C)CCC2=O)c1 6712860 TWOOTHBQNUCZIQ-OWRWYXLESA-N 259.349 3.770 30 40 CHEB Cc1nc2ccccc2n1/N=C/C1=Cc2ccccc2OC1 54294293 NLMDMSFOVHMUDG-YBFXNURJSA-N 289.338 3.655 30 40 CHEB C(=N\c1cccnc1)\c1ccc(/C=N\c2cccnc2)cc1 104192212 VSPGFZOZDVCSDE-IINORCHSSA-N 286.338 3.978 30 40 CHEB N#Cc1ccccc1-c1ccc(CN2CCCC2)cc1 12505799 QBNDZWVIIRYMDV-UHFFFAOYSA-N 262.356 3.821 30 40 CHEB CC(C)c1cccc(NC(=O)c2cccc(C#N)c2)c1 7689834 SACVVTMLQBAVMZ-UHFFFAOYSA-N 264.328 3.934 30 40 CHEB C#CCOc1ccc(CNc2ccc(CC)cc2)cc1OC 409133530 MURKEHLDHBWSHF-UHFFFAOYSA-N 295.382 3.882 30 40 CHEB CC[C@@H](C)n1nc(OCc2ccc(C)c(C)c2)c(C#N)c1N 225833833 YQNQMMHYTWWNJH-CYBMUJFWSA-N 298.390 3.504 30 40 CHEB COC(=O)c1ccc(/C=N/c2ccc(C)cc2)cc1 98087199 YZRNCKNGEOKEQW-GZTJUZNOSA-N 253.301 3.532 30 40 CHEB C=C(C)COc1ccc(NC(=O)Cc2cccc(F)c2)cc1 12137895 YIYVQEGIADDONY-UHFFFAOYSA-N 299.345 3.962 30 40 CHEB O=C1C=C2c3ccccc3C[C@@H]2[C@H](c2ccccc2)C1 1017371 RWUGLYBNPDTXKJ-ZWKOTPCHSA-N 260.336 3.999 30 40 CHEB [O-]/[N+](=C\c1ccc(Br)cc1)c1ccccc1 558959 ZRFJTESCWURBSI-GDNBJRDFSA-N 276.133 3.710 30 40 CHEB CCc1ccc(/C=C2/COc3ccccc3C2=O)cc1 33413015 MLGBWUFXOWXUNS-PTNGSMBKSA-N 264.324 3.908 30 40 CHEB CCc1cc(C(=O)N(C)Cc2cccc(C#N)c2)sc1C 25101882 WCNBBONTDPLIOV-UHFFFAOYSA-N 298.411 3.763 30 40 CHEB Cc1cc(Cl)ccc1NC(=O)C1(C#N)CCCC1 7334543 ARFKQZJCRBSIAB-UHFFFAOYSA-N 262.740 3.671 30 40 CHEB Cc1cncc(NCc2cccc(OCCCC#N)c2)c1 95430912 QNGCXJMNPORKDA-UHFFFAOYSA-N 281.359 3.685 30 40 CHEB CC(C)Cc1ccc(C#N)n1Cc1ccc(F)cc1 226023365 FIBYJUXGNYBOFA-UHFFFAOYSA-N 256.324 3.746 30 40 CHEB C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@]43C)[C@H]1C=CC2=O 253617499 QGMIMUFFHDLVHF-HXQQWTIJSA-N 286.415 3.943 30 40 CHEB COc1c(F)cc(F)cc1C(=O)/C=C/c1ccccc1 575358441 VVRYSYNPRSHUPX-BQYQJAHWSA-N 274.266 3.870 30 40 CHEB CC1=C/C(=N\C(=O)c2ccc(C)cc2)C(C(C)C)=CC1=O 5698565 DVRQTKFVQZWFFT-KNTRCKAVSA-N 281.355 3.688 30 40 CHEB COc1ccc(Cl)c(N/C=C\C(=O)C(C)(C)C)c1 16322648 NSVNBRXQXSYTBE-FPLPWBNLSA-N 267.756 3.889 30 40 CHEB Cc1ccc2cc(C#N)c(NCc3ccco3)nc2c1 19096743 XRCYDXSFQHJZGX-UHFFFAOYSA-N 263.300 3.620 30 40 CHEB N#CC1(NC(=O)c2ccc3ccccc3c2)CCCCC1 40215329 QCGFGIZCUQWECV-UHFFFAOYSA-N 278.355 3.796 30 40 CHEB N#Cc1ccc(NC(=O)Cc2cccc3ccccc23)cc1 486645 NXBGRPPTEDPGLJ-UHFFFAOYSA-N 286.334 3.893 30 40 CHEB COc1ccc(N/C(S)=N\N2[C@@H](C)CCC[C@@H]2C)cc1 8687724 ONHCMFCIWAEVCM-RYUDHWBXSA-N 293.436 3.571 30 40 CHEB CC(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl 306272799 YCOKHZHJURWXMG-UHFFFAOYSA-N 280.604 3.763 30 40 CHEB C=CCSc1nnc(Cc2ccccc2)n1CC(C)C 409106537 NXZBICVTQDKDIM-UHFFFAOYSA-N 287.432 3.803 30 40 CHEB CC[C@@H](NCc1cccc(C#N)c1)c1ccccc1OC 30904827 WFVDCTNCKJVQKP-QGZVFWFLSA-N 280.371 3.808 30 40 CHEB C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCCc1ccccc1)C2 347198 ZGPWSXZMGYKAKH-LPHOPBHVSA-N 283.415 3.728 30 40 CHEB Brc1ccc(/C=N/Nc2ccccc2)s1 6864322 JJXWRFFIRQKISE-MDWZMJQESA-N 281.178 3.957 30 40 CHEB N#Cc1ccc(CSC[C@H](O)c2ccccc2)cc1 49302736 MBRNLBJTESZIPQ-INIZCTEOSA-N 269.369 3.525 30 40 CHEB O=C(/C=C/c1cccc(Cl)c1)c1ccc2c(c1)OCO2 5129127 WPRFMCPEPZIZIJ-GQCTYLIASA-N 286.714 3.965 30 40 CHEB COc1ccc(/C(C)=N/NCc2ccccc2Cl)cc1 408710580 LRDASYGRSIIRHM-XDHOZWIPSA-N 288.778 3.862 30 40 CHEB C/C(=N\Nc1ccc(C(F)(F)F)cn1)c1ccc(C)o1 6814583 JVWRFMFNLFZSAB-GIJQJNRQSA-N 283.253 3.838 30 40 CHEB C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=N\O)cc21 113779010 PSYDHNWQQXGVIP-KYZBGHIMSA-N 266.772 3.870 30 40 CHEB CC(C)CSc1nc(N)c(C#N)c(C2CCCCC2)n1 225894908 QRUDHKZSKDTIIK-UHFFFAOYSA-N 290.436 3.726 30 40 CHEB Cc1ccc(Cl)cc1C#CCO[C@@H]1CCCCO1 95631750 HCAGLWANDSZMIK-OAHLLOKOSA-N 264.752 3.543 30 40 CHEB N#CC1(NC(=O)c2c(Cl)cccc2Cl)CCCCC1 12357193 RSZGTOVNWFWFDF-UHFFFAOYSA-N 297.185 3.950 30 40 CHEB Cc1ccc(C)c(CCC(=O)c2ccc(C#N)cc2)c1 2517532 NMZSPIWWJPQPFH-UHFFFAOYSA-N 263.340 3.991 30 40 CHEB Cc1csc(NC(=S)c2ccccc2)c1C#N 319624 QZTLXHWQVATOJF-UHFFFAOYSA-N 258.371 3.716 30 40 CHEB COc1ccc(C(=O)/C=C/Nc2ccccc2)cc1 6457611 MVQOSHNIGYVUGB-VAWYXSNFSA-N 253.301 3.504 30 40 CHEB Cc1ccc(C(=O)/C=C/Nc2ccc3c(c2)OCCO3)cc1 2790806 FFXACCXCCNORLV-CMDGGOBGSA-N 295.338 3.575 30 40 CHEB CC(C)Oc1ccc(C#N)cc1NC(=O)N[C@H](C)C(C)C 54538167 FEZSYCBZVKKGQX-GFCCVEGCSA-N 289.379 3.511 30 40 CHEB CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/Nc1ccccc1[N+](=O)[O-] 107144728 AZBWANLFIIRICM-SUDGVTIPSA-N 285.347 3.985 30 40 CHEB Cc1ccccc1CN[C@H](C)c1ccc(C#N)cc1 35256352 BAGBGASOOKYGIY-CQSZACIVSA-N 250.345 3.718 30 40 CHEB N#Cc1ccc(COC(=O)CCC2CCCC2)cc1 3250938 SNKNSABWHKYMHF-UHFFFAOYSA-N 257.333 3.572 30 40 CHEB CC1(C)C/C(=N\O)c2cc(-c3ccccc3)[nH]c2C1 17185896 QLNQIYBKLWJHAC-OBGWFSINSA-N 254.333 3.832 30 40 CHEB CC(C)n1cc2c(n1)[C@@H](NCc1ccc(C#N)cc1)CCC2 96002627 QIJXZNICISEHCQ-KRWDZBQOSA-N 294.402 3.503 30 40 CHEB COc1ccc([C@H]2CCCN2Cc2ccc(C#N)cc2)cc1 9447859 KYJHSSJFWVYNGC-LJQANCHMSA-N 292.382 3.904 30 40 CHEB C=CCCC[C@@H](C)Sc1nnc(N(C)C)n1C(C)C 95984533 FYWLNIIPGBZCEJ-GFCCVEGCSA-N 282.457 3.762 30 40 CHEB Cc1ccc(N/N=C2/C=C(c3ccc(C)cc3)OC2=O)cc1 408727842 YAHWPTYPINFMOJ-SILNSSARSA-N 292.338 3.669 30 40 CHEB Cc1cc(-c2ccc(C#N)s2)ncc1Br 536954260 OVDMHQBZRSFJBV-UHFFFAOYSA-N 279.162 3.753 30 40 CHEB CCOc1ccc(-c2cc(C(C)(C)C)nc(N)c2C#N)cc1 226761986 OHSOJTDDOLHHGA-UHFFFAOYSA-N 295.386 3.899 30 40 CHEB C=CCNc1nnc(S[C@H](C)c2ccccc2)s1 5782953 APYSLFUWNLYWFQ-SNVBAGLBSA-N 277.418 3.989 30 40 CHEB [N-]=[N+]=Nc1cc(=O)n(-c2ccccc2)c2ccccc12 16523979 AIGIJCLAAKANBN-UHFFFAOYSA-N 262.272 3.933 30 40 CHEB CCCCCCOC(=O)[C@@]1(C)O[C@H]1c1ccccc1 1734132 HJASZXNFBZQHLE-HOCLYGCPSA-N 262.349 3.640 30 40 CHEB N#Cc1nc(/C=C/c2ccccc2)oc1N1CCCCC1 16807458 VBXSASVVGGLGNJ-MDZDMXLPSA-N 279.343 3.707 30 40 CHEB C(#Cc1ccccc1)CN1CCCC[C@H]1c1cccnc1 55231637 VXZCEWJRUHZDHY-IBGZPJMESA-N 276.383 3.660 30 40 CHEB biogenic C=CCOC(=O)c1cccc(-c2nc3ccccc3o2)c1 73634017 PRWOMSGQFOHHFG-UHFFFAOYSA-N 279.295 3.838 30 40 CHEB O=C(/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)NO 226290688 ZRISZUJANFWDRI-ZZXKWVIFSA-N 298.125 3.772 30 40 CHEB CCN(CC)C(=S)S[C@H]1CCCCCC/C1=N\O 5452963 QBMYRHXINIHCCU-SEVUAYLXSA-N 288.482 3.899 30 40 CHEB [N-]=[N+]=Nc1ccccc1C(=O)NC(=O)Nc1ccccc1 16951548 MSHZGZMOVUFEQA-UHFFFAOYSA-N 281.275 3.590 30 40 CHEB C[C@@H](CN(C)C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1 1590715 BLEGJHCRFBVFAC-STUBTGCMSA-N 286.202 3.773 30 40 CHEB Cc1ccc(C(=O)O)c(/C=C2\Cc3ccc(C)cc3C2=O)c1 1647234 GJVNMEUACXCADJ-XNTDXEJSSA-N 292.334 3.824 30 40 CHEB CN/C(=N/c1ccc(Cl)c(Cl)c1)c1ccco1 35731351 XIKOCTLWHQYXNQ-UHFFFAOYSA-N 269.131 3.884 30 40 CHEB O=C1C=CC2=N[C@]34CCCC[C@H]3CC3=C(CCCC3)N4C2=C1 517288 DDBSWDOVRIISKC-LIRRHRJNSA-N 294.398 3.884 30 40 CHEB biogenic C[C@H](NCc1cccc(C#N)c1)c1ccc(F)c(F)c1 11036069 CMNKYMDBWGCEBU-NSHDSACASA-N 272.298 3.687 30 40 CHEB Clc1ccc(/C=N/C[C@@H]2COc3ccccc3O2)cc1 16849514 NBSGSSLVUGITLE-UHPUNMKFSA-N 287.746 3.599 30 40 CHEB N#CC(C#N)=NNc1ccc(/N=N/c2ccccc2)cc1 4617001 LDBWPTYGGBUCTJ-VHEBQXMUSA-N 274.287 3.917 30 40 CHEB C/C(=C\C(=O)N(CC#N)C1CC1)C12CC3CC(CC(C3)C1)C2 83812921 POEGJLHRNKKXTE-AWNIVKPZSA-N 298.430 3.664 30 40 CHEB N#C[C@H](NCCc1ccccc1)c1ccc(Cl)cc1 20174274 DYQZDEGDBKRBCS-INIZCTEOSA-N 270.763 3.737 30 40 CHEB C=CCOc1c2occ(C)c2cc2c(C)cc(=O)oc12 77270807 YPHYAHLXEZAINX-UHFFFAOYSA-N 270.284 3.721 30 40 CHEB in-vitro CC[C@H](C)OCC(F)(F)C(F)(F)C(F)(F)F 1083806411 VUOFXFCLKIFDET-YFKPBYRVSA-N 256.161 3.634 30 40 CHEB CCN(CC)CC(C)(C)C(=O)/C=C/c1ccccc1 1607748 LUJNEZVNTVCHEC-OUKQBFOZSA-N 259.393 3.637 30 40 CHEB COc1cc(OC)c(/N=C/c2ccccc2O)cc1Cl 100037346 VTSXAEWTTOXZHR-RQZCQDPDSA-N 291.734 3.813 30 40 CHEB COc1ccc(C(=O)/C=C/c2cccc(C)c2)c(OC)c1 6867154 PEWJYAVCWGKKPN-JXMROGBWSA-N 282.339 3.908 30 40 CHEB CCCCCCCCCCNC(=S)NC1CC1 100989015 LWTRMOIOCAGGKS-UHFFFAOYSA-N 256.459 3.754 30 40 CHEB O=C(/C(Cl)=N\O)c1ccc(-c2ccccc2)cc1 104033076 GYDDEJWKTNOAOF-JQIJEIRASA-N 259.692 3.563 30 40 CHEB CCN(CC#C[C@](O)(c1ccccc1)C1CCCC1)C(C)C 2193633 HHZGJCGKVYNCPG-FQEVSTJZSA-N 299.458 3.798 30 40 CHEB CCOc1cc(/C=C/C(=O)c2ccc(OC)cc2)ccc1O 7741976 OVWVOARPOHZGTN-ONNFQVAWSA-N 298.338 3.696 30 40 CHEB Cc1ccc(Cl)cc1Nc1ccc(C#N)cc1N 35674624 VWYHMVGSAXQTCO-UHFFFAOYSA-N 257.724 3.846 30 40 CHEB Cc1cccc(NC(=O)CSc2ccc(C#N)cc2)c1C 40150608 SJBIDHQQZHAREG-UHFFFAOYSA-N 296.395 3.906 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(-c2ccccc2)on1 620313734 ASQULGGAGPTXPX-GASCZTMLSA-N 294.354 3.665 30 40 CHEB CC[C@@H](C)OCC(F)(F)C(F)(F)C(F)(F)F 1083806410 VUOFXFCLKIFDET-RXMQYKEDSA-N 256.161 3.634 30 40 CHEB CC[C@@H](O)c1ccc(OCCCC(C)(C)C#N)cc1 84734129 GLVGUSCMRFDVDH-OAHLLOKOSA-N 261.365 3.839 30 40 CHEB CCOc1ccc(/C=C/C(=O)Oc2ccc(C#N)cc2)cc1 5464961 GQZRZZAEOWCZSX-KPKJPENVSA-N 293.322 3.576 30 40 CHEB Cc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1 552547 ZLCWPLSMYYTJOG-UHFFFAOYSA-N 281.359 3.902 30 40 CHEB O=C(O)c1ccccc1C(=O)/C=C/c1ccc(Cl)cc1 12249663 HYKSOLYMHHFFIP-JXMROGBWSA-N 286.714 3.934 30 40 CHEB COc1ccc(-c2cc(C)[nH]c(=S)c2C#N)cc1 1439976 GZWCMSMQAHCGED-UHFFFAOYSA-N 256.330 3.600 30 40 CHEB Oc1ccccc1/N=C/c1ccc(Br)s1 4178254 CFXHLQHDZJLYDX-NTUHNPAUSA-N 282.162 3.967 30 40 CHEB CCCOc1ccc(/C=C2/Oc3cc(O)ccc3C2=O)cc1 96930451 CUFHUIVEPYRBIY-LICLKQGHSA-N 296.322 3.797 30 40 CHEB C#CCOc1ccc(CNc2ccc(C)cc2C)cc1 409119093 PNNXSSAEOCGTQP-UHFFFAOYSA-N 265.356 3.928 30 40 CHEB CCc1ccc(C(=O)/C=C/NCc2ccc(OC)cc2)cc1 409108975 ZBKDVHSULZUQSC-OUKQBFOZSA-N 295.382 3.744 30 40 CHEB CC(C)CCc1c(N)cc(C#N)n1Cc1cccc(F)c1 225854901 APXRESDHUKGBDS-UHFFFAOYSA-N 285.366 3.718 30 40 CHEB Cc1n[nH]c(C)c1/C=C/C(=O)c1cccc(Cl)c1 40139552 HIBCKUWXVMNMAE-VOTSOKGWSA-N 260.724 3.576 30 40 CHEB CC(=O)Nc1ccc(C)c(NCc2cc(C#N)ccc2F)c1 96453355 FCKCAYYVRVVEPG-UHFFFAOYSA-N 297.333 3.576 30 40 CHEB O=C(/C=C\c1ccc(Br)o1)c1ccccc1 33378865 FKAVUSVUFAQHJR-VURMDHGXSA-N 277.117 3.938 30 40 CHEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccc(C(=O)O)cc1)C2 6663099 JINZAULNUUUWCJ-FZKQIMNGSA-N 299.370 3.706 30 40 CHEB C=CCSc1nnc(Nc2ccccc2C)s1 6831800 JXGLCSPFGCYHAX-UHFFFAOYSA-N 263.391 3.868 30 40 CHEB COC(=O)N=C(Nc1c(C)cc(C)cc1C)C(F)(F)F 2689690 ICTNYEZZJMWSKB-UHFFFAOYSA-N 288.269 3.751 30 40 CHEB O=C(CCC1CCCCC1)NCC#Cc1ccccc1 55103591 NTAIEBMABFXVEX-UHFFFAOYSA-N 269.388 3.515 30 40 CHEB CCOC(=O)/C(C)=N\Nc1ccc(Oc2ccccc2)cc1 13943378 GHBUXPSXBDMAPG-AQTBWJFISA-N 298.342 3.830 30 40 CHEB COc1ccc(/C=C(\C(C)=O)C(=O)c2ccccc2)cc1 16957433 UENRSKPLRKDOTP-SFQUDFHCSA-N 280.323 3.551 30 40 CHEB O=C(/C=C/N1CCC(Cc2ccccc2)CC1)C(F)(F)F 3310386 DFVNUWRNBAYGOG-DHZHZOJOSA-N 297.320 3.586 30 40 CHEB Cc1noc2c1[C@@H](c1ccsc1)C1=C(CCCC1=O)N2 20739103 KKAIWHJNOOFUFC-CYBMUJFWSA-N 286.356 3.609 30 40 CHEB COc1ccc2c(c1)CC/C(=C/c1cccc(O)c1)C2=O 6646646 YCJRLQLBVQTRKV-ZROIWOOFSA-N 280.323 3.613 30 40 CHEB C=C(C)COc1ccc(-c2nc(-c3ccncc3)no2)cc1 21595170 OIURGLTZSQWBKP-UHFFFAOYSA-N 293.326 3.754 30 40 CHEB CC(C)Oc1ccc(C#N)cc1NC(=O)N[C@@H](C)C(C)C 54538169 FEZSYCBZVKKGQX-LBPRGKRZSA-N 289.379 3.511 30 40 CHEB CC1(C)CC(=O)C2=C(C1)O[C@]1(N3CCCC3)CCC[C@H]2C1 68564717 VHIUYEXZHZPUKI-SCLBCKFNSA-N 289.419 3.642 30 40 CHEB Cc1ccc(C)c(N[C@@H](C)C(=O)Nc2ccccc2C#N)c1 7041996 BUBLSKYYGMXEDB-AWEZNQCLSA-N 293.370 3.614 30 40 CHEB Cc1cc(SC2CCCCC2)ncc1/C=N/O 72223827 TWTFSDWUELEBHB-OQLLNIDSSA-N 250.367 3.623 30 40 CHEB CCCCOc1c(Br)cc(F)cc1C#N 225285577 JQNJITCLEMAVKB-UHFFFAOYSA-N 272.117 3.639 30 40 CHEB C/C(=N\NCc1ccccc1Cl)c1ccc(O)cc1 42646822 KBDHIDRVCGBYQE-WOJGMQOQSA-N 274.751 3.559 30 40 CHEB Cc1ccc(Cc2ccccn2)cc1N=C(O)[C@H]1CCOC1 330032931 VDCHHSQXSGSSSN-HNNXBMFYSA-N 296.370 3.605 30 40 CHEB COCC/C(=N/c1ccccc1Cl)NC(C)(C)C 5713439 VNGXKHFPNJCKNL-UHFFFAOYSA-N 268.788 3.795 30 40 CHEB CCOc1cc(/C=C/C(=O)c2cccc(O)c2)ccc1OC 8322423 DBFGENAPEQYTQV-VQHVLOKHSA-N 298.338 3.696 30 40 CHEB COc1ccc(/N=C2\NC(C)(C)Cc3ccccc32)cc1 100227 BTDGVORSUWUPHA-UHFFFAOYSA-N 280.371 3.698 30 40 CHEB Cc1c(C=O)c2ccccc2n1Cc1cccc(C#N)c1 8733473 ZPTNAGPTPAJRJU-UHFFFAOYSA-N 274.323 3.682 30 40 CHEB C(=N/C(/N=C/c1ccco1)c1ccco1)\c1ccco1 100056984 CYGDSXFTXXFMNI-OTYYAQKOSA-N 268.272 3.702 30 40 CHEB C#Cc1cccc(NCC(=O)Nc2cccc(Cl)c2C)c1 29981259 DAELHGKECPJOKC-UHFFFAOYSA-N 298.773 3.680 30 40 CHEB C=CCn1c2ccccc2n2cc(-c3ccc(O)cc3)nc12 549905 JFZJNUYSCUGEEP-UHFFFAOYSA-N 289.338 3.848 30 40 CHEB CC(/C=C/c1ccccc1)=N\Nc1nc(C)cc(C)n1 547592 LKNGYKNEBTZMJN-PAADAATBSA-N 266.348 3.595 30 40 CHEB N#Cc1ccc(C(=O)N(Cc2ccc(F)cc2)C2CC2)cc1 18090539 GANZESJYJAYISW-UHFFFAOYSA-N 294.329 3.502 30 40 CHEB O=C1/C(=C/c2ccc(O)cc2)CC/C1=C\c1ccc(O)cc1 5955757 YSEMBYWAAKOCKW-JOBJLJCHSA-N 292.334 3.928 30 40 CHEB in-vivo N#Cc1cccnc1NC[C@H]1CCCO[C@H]1c1ccccc1 71828006 FKNYSTKPIDZUTF-SJORKVTESA-N 293.370 3.533 30 40 CHEB Cc1cc(Cl)cc(C(=O)[C@H](C#N)c2nc(C)cc(C)n2)c1 121488143 VCQPVIKQJYZNLE-AWEZNQCLSA-N 299.761 3.545 30 40 CHEB N#Cc1cccn1-c1ccc(Br)c(Cl)c1 223730483 GUAMGRAHLKMZKO-UHFFFAOYSA-N 281.540 3.765 30 40 CHEB CCCC[C@@H](CC)CC(=O)[C@H](C#N)c1nc(C)cc(C)n1 96409742 QONVWUAJIGXNQZ-CABCVRRESA-N 287.407 3.876 30 40 CHEB N#Cc1cc(-c2cccc(OC(F)(F)F)c2)ccn1 604941590 PFXHBJGEJHURKL-UHFFFAOYSA-N 264.206 3.519 30 40 CHEB CCC/C(=N\O)c1ccc(OCc2ccccc2)cc1O 5417180 LKQWVHDDLVHBEA-FBMGVBCBSA-N 285.343 3.950 30 40 CHEB CC(C)c1ccc(NC(=O)[C@H](C#N)Cc2ccncc2)cc1 419773 HTSPRMZKKMTRQI-INIZCTEOSA-N 293.370 3.526 30 40 CHEB CCCCC[C@](C)(O)C#C[C@@](C)(O)CCCCC 1670923 FNYZVVKXIJDMPU-HOTGVXAUSA-N 254.414 3.652 30 40 CHEB Cc1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)c(C)c1 44842399 LFYNRCPHBXLEBN-BQYQJAHWSA-N 295.338 3.841 30 40 CHEB C=CCCC(=O)Nc1cccc(-c2ncc(C)o2)c1 66808971 VADIFDGDWJSIKO-UHFFFAOYSA-N 256.305 3.555 30 40 CHEB C=CCCCCCCCCc1n[nH]c(SC)n1 18207851 VYALSRBSCRHEOG-UHFFFAOYSA-N 253.415 3.986 30 40 CHEB O=C(/C=C\c1ccccc1)CCN1CC[C@@H]2CC[C@@H](C2)C1 17378377 LFRNWLJAAPXIII-VTFYZGIISA-N 283.415 3.781 30 40 CHEB CCOC(=O)/C=C/C(=O)c1c(C)c(C)c(C)c(C)c1C 2159520 HAJUURKPOBXIJT-CMDGGOBGSA-N 274.360 3.531 30 40 CHEB O=C(O/N=C/c1c(O)ccc2ccccc12)c1ccccc1 4412514 LUGQUXXNVLVQHB-XDHOZWIPSA-N 291.306 3.736 30 40 CHEB N#C[C@H](NCc1ccccc1)c1ccc(Cl)cc1 20174199 XIWURKWOFJMTPC-HNNXBMFYSA-N 256.736 3.694 30 40 CHEB CCCC[C@@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)O 100366631 RRUIXALRRZOOAM-RTNFQZJHSA-N 278.392 3.829 30 40 CHEB Cc1ccccc1N/C=C/C(=O)c1ccc2c(c1)OCO2 44842330 YVSWEDBUFIWIQZ-CMDGGOBGSA-N 281.311 3.532 30 40 CHEB N#Cc1ccnc(NCCc2ccc(Cl)cc2Cl)c1 19805151 QCCCVVUEFCOAFU-UHFFFAOYSA-N 292.169 3.915 30 40 CHEB O=C(/C=C/c1csnn1)c1cc2cc(Cl)ccc2o1 58208806 JPHXVTBPYFRBOE-NSCUHMNNSA-N 290.731 3.834 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2c1nc2ccccc2nc1C 664576563 OJXHVHYMXHCMFL-OKILXGFUSA-N 265.360 3.626 30 40 CHEB C=CCNC(=S)Nc1ccc2c(c1)Cc1ccccc1-2 16306978 ALXKDEUXJFQBSV-UHFFFAOYSA-N 280.396 3.730 30 40 CHEB COc1ccc([C@@H]2O[C@@]23CCCc2ccccc2C3=O)cc1 163836 KYGUEYJZWFNSCG-RBUKOAKNSA-N 294.350 3.725 30 40 CHEB C/C(=N/O)c1ccc2c(c1)c1cc(/C(C)=N/O)ccc1n2C 100720547 FLWJMRMCBRKRPD-OMYAATJGSA-N 295.342 3.728 30 40 CHEB O=C(C/N=C1/CCc2ccccc2N1)c1ccc(Cl)cc1 1269657 YKCQDQMOUWSTAH-UHFFFAOYSA-N 298.773 3.980 30 40 CHEB C[C@H](C#N)Sc1ncc(-c2ccccc2)n1C1CC1 12541344 MHGNCEDUTLSHFU-LLVKDONJSA-N 269.373 3.889 30 40 CHEB CC1=NN([C@@H](C#N)c2c[nH]c3ccccc23)C(C)(C)C1 4725083 PNVLNPRFNAJQFZ-HNNXBMFYSA-N 266.348 3.593 30 40 CHEB CCCCCn1c(C#N)cc(N)c1N1C[C@H](C)C[C@@H](C)C1 225867398 KUMNBYSQBXCBSP-ZIAGYGMSSA-N 288.439 3.614 30 40 CHEB Cc1c(Cl)cc2c(oc(=O)n2CCCC#N)c1Cl 40544878 HKMPMQKLTJCEOC-UHFFFAOYSA-N 285.130 3.514 30 40 CHEB CC(/C=C\c1cccs1)=N/N/C(S)=N/CC(C)C 5452686 MGJKJESHRIHOIN-VQJSAQCOSA-N 281.450 3.669 30 40 CHEB C#CCOc1ccc(/C=N/c2ccc(C)cc2)cc1OC 8371894 XELYINIVWBONBM-CPNJWEJPSA-N 279.339 3.766 30 40 CHEB Cc1nc(Br)c(C#N)c(C#N)c1-c1ccccc1 78549751 XRBREGCLGDKKBF-UHFFFAOYSA-N 298.143 3.563 30 40 CHEB C#CCOc1ccc(Cl)cc1C(=S)N1CCCCC1 6292450 LANGZYNOCUWKQB-UHFFFAOYSA-N 293.819 3.513 30 40 CHEB C/N=C(\Nc1ccnn1C1CCCCC1)c1ccccc1 6880594 DDEFWOAHFKOQAQ-UHFFFAOYSA-N 282.391 3.877 30 40 CHEB N#Cc1ccccc1COC(=O)c1cc2c(s1)CCCC2 7005880 GIFPOASIJQBEKT-UHFFFAOYSA-N 297.379 3.856 30 40 CHEB N#Cc1c(N)nsc1-c1cc(Cl)cc(Cl)c1 35973675 ASPBZYCWZAJKAH-UHFFFAOYSA-N 270.144 3.571 30 40 CHEB C=CCNC(=O)N(C)[C@H](C)c1ccc(Cl)cc1Cl 40067776 JWYLUKJEPFMJRF-SECBINFHSA-N 287.190 3.882 30 40 CHEB N#CCC(=O)NC1CCCCCCCCCCC1 6691855 HNEVAEYGGPPJSZ-UHFFFAOYSA-N 250.386 3.690 30 40 CHEB Cc1ccc(CN(C)/N=N/c2ccc(C#N)cc2)cc1 17968601 AWYBXQVCRZZLIE-VHEBQXMUSA-N 264.332 3.997 30 40 CHEB Cc1sc(CC#N)nc1-c1ccc(Br)cc1 19472175 NFPSANXBAOJPLB-UHFFFAOYSA-N 293.189 3.947 30 40 CHEB Cc1sc(NC(=O)c2ccsc2)c(C#N)c1C 25012819 GOUAJVNNPBOMOR-UHFFFAOYSA-N 262.359 3.550 30 40 CHEB CC(=O)[C@H]1C(=O)C=C(c2ccco2)C[C@H]1c1ccccc1 140274 DJZZJABZXHWXKR-MAUKXSAKSA-N 280.323 3.625 30 40 CHEB CCCCC(NCCc1ccccc1)=C1C(=O)CCCC1=O 100733418 WBEXWOVJYBLHQQ-UHFFFAOYSA-N 299.414 3.585 30 40 CHEB N#Cc1ccccc1CNc1ccc(F)c(F)c1F 20044849 RPEKKIZZFZXCSJ-UHFFFAOYSA-N 262.234 3.588 30 40 CHEB CCCC(O)(C#CC(O)(CCC)CCC)CCC 1651971 DYFAWJHYTBCXEY-UHFFFAOYSA-N 254.414 3.652 30 40 CHEB C=CCSc1nnc(-c2ccncc2)n1-c1ccccc1 2911315 JNLRSZCZSDCBHB-UHFFFAOYSA-N 294.383 3.607 30 40 CHEB O=C(O)/C(Cl)=C(Cl)\C=N\Nc1ccccc1Cl 101572804 IZLZMYLYUUHKTH-MHNJQMHASA-N 293.537 3.512 30 40 CHEB Nc1ccccc1N/C=C1/Sc2ccccc2C1=O 100424638 VPLQNXIUVRWTOV-NTEUORMPSA-N 268.341 3.511 30 40 CHEB Cn1nc(C2CCCCC2)cc1NCc1ccc(C#N)cc1 125462159 BBELZDWHDPHERR-UHFFFAOYSA-N 294.402 3.952 30 40 CHEB COc1ccc(C(=O)/C=C\c2c[nH]c3ccccc23)c(O)c1 5767139 FBEVRNKVAMTEHP-TWGQIWQCSA-N 293.322 3.778 30 40 CHEB O=C1C=C(Nc2ccc(Cc3ccncc3)cc2)CCC1 16401952 MBTBUJZTQSRZMQ-UHFFFAOYSA-N 278.355 3.721 30 40 CHEB COc1ccc(N/C(S)=N\N2[C@@H](C)CCC[C@H]2C)cc1 13865597 ONHCMFCIWAEVCM-TXEJJXNPSA-N 293.436 3.571 30 40 CHEB N#Cc1ccc(CN[C@H]2CCCOc3ccc(F)cc32)cc1 71825298 JKSWKAFCDHXZCL-KRWDZBQOSA-N 296.345 3.701 30 40 CHEB Cc1ccc([C@@H](C)NC(=O)c2cccc(C#N)c2)c(C)c1 32610948 MYUFDNWVTXFAAH-CQSZACIVSA-N 278.355 3.666 30 40 CHEB C=C1[C@H](O)[C@@]23CC[C@@H]1C[C@@H]2[C@@]12C=NC[C@@](C)(CCC1)[C@H]2CC3 85845999 UUTPNBAAXAQHKM-SCCUFHEXSA-N 299.458 3.991 30 40 CHEB CC[C@H](NC(=O)C1(C#N)CCCCC1)c1ccccc1 50197529 IUYFEVLYKKJGBA-HNNXBMFYSA-N 270.376 3.728 30 40 CHEB Cc1cccc(/C=C2\Cc3c(O)cccc3C2=O)c1 11335977 CGLJVTGKDOGMRD-UKTHLTGXSA-N 250.297 3.523 30 40 CHEB N#Cc1ccc(CSCc2cccc([N+](=O)[O-])c2)cc1 9914011 FCQMEBNUEPSZRH-UHFFFAOYSA-N 284.340 3.900 30 40 CHEB N#Cc1cnc(N2[C@H]3CC[C@H]2CC(=C2CC2)C3)c(Cl)c1 1776009000 FMMYJQQKQJLWLJ-KBPBESRZSA-N 285.778 3.828 30 40 CHEB CCOC(=O)c1ccc(N/C=C\C(=O)c2ccccc2)cc1 103765280 ZBXKMWVNOQQKLF-SEYXRHQNSA-N 295.338 3.672 30 40 CHEB c1cc([C@@H]2CO2)ccc1Oc1ccc([C@@H]2CO2)cc1 1681265 NQNRJGLDZNCKRR-HOTGVXAUSA-N 254.285 3.622 30 40 CHEB CCc1ccc(/C=N/NCc2ccc(Cl)cc2)o1 10118980 CKSOZUKPEMZFKW-LICLKQGHSA-N 262.740 3.619 30 40 CHEB N#Cc1ccc(OC(=O)c2cc(F)c(F)cc2Cl)cc1 3279687 FWAVTQOJGIXUIN-UHFFFAOYSA-N 293.656 3.709 30 40 CHEB CC[C@@H](NCc1cc(C#N)n(C)c1C)c1ccc(C)cc1 10218622 LYHLNYHQBFOWMR-GOSISDBHSA-N 281.403 3.755 30 40 CHEB COCCCCC(=NO)c1ccc(C(F)(F)F)cc1 257353814 UDCRPPVSQRFBKJ-UHFFFAOYSA-N 275.270 3.700 30 40 CHEB OCCCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 95686659 PNDPCEQFBCCOPU-UHFFFAOYSA-N 292.141 3.822 30 40 CHEB C[C@@H](CN(C)C)C(=O)/C=C\c1c(Cl)cccc1Cl 17175242 SNAZOQWTRMLCHO-DMEOUFDRSA-N 286.202 3.773 30 40 CHEB CCC[C@@H](C)NC(=O)Nc1ccc(Cl)c(C#N)c1 40104336 OJKUOWAYKAHREZ-SECBINFHSA-N 265.744 3.522 30 40 CHEB Cc1noc(C)c1CNc1ccc(C#N)c(C(F)(F)F)c1 67369645 KYFIXAMRHYTIEJ-UHFFFAOYSA-N 295.264 3.794 30 40 CHEB CCN(CC)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1 4896728 RFNXWEIYDDRXTJ-UHFFFAOYSA-N 293.370 3.657 30 40 CHEB C[C@@H](C#N)Sc1nn(-c2ccccc2)c(=S)s1 2639946 MYYGJTJFLVZXAD-QMMMGPOBSA-N 279.415 3.667 30 40 CHEB CC(=O)/C(=N\c1ccc(Cl)cc1)NNc1ccccc1 6761290 BZKQWUBRZZHTBR-UHFFFAOYSA-N 287.750 3.576 30 40 CHEB C=CCOc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1 7008497 DTVLYYIYNRXQGZ-LDADJPATSA-N 292.342 3.574 30 40 CHEB C[C@H]1C[C@H](C)CN(c2cc(C#N)c(C#N)cc2Cl)C1 482255 DMQYENWZWTWSMM-QWRGUYRKSA-N 273.767 3.566 30 40 CHEB N#C[C@H](C(=O)C1(c2ccc(F)cc2)CCC1)c1ccccn1 49457402 LNIDKTRIDBHBKQ-HNNXBMFYSA-N 294.329 3.519 30 40 CHEB CCCN1CCC(=NNc2ccc(C)c(Cl)c2)CC1 4934059 ZJRVLLLQKPJYSI-UHFFFAOYSA-N 279.815 3.922 30 40 CHEB CC(C)(C)OC(=O)N1CC=C(C#Cc2ccccc2)CC1 95951362 SIXXKBWEYHCNPE-UHFFFAOYSA-N 283.371 3.605 30 40 CHEB Cc1ccc(C(=O)N(CCC#N)C2CCCCC2)cc1 16291873 WZIXRYRJAGPVEZ-UHFFFAOYSA-N 270.376 3.684 30 40 CHEB Cc1[nH]c2ccccc2c1/C=C1/C(=O)[C@H]2CC[C@@H]1C2 16918548 FBZHOMQOIOVEID-BGAHDCEISA-N 251.329 3.859 30 40 CHEB COc1ccccc1/C=C1\Cc2ccccc2C1=O 84716 CLFNHKWJZKXJQU-SDNWHVSQSA-N 250.297 3.518 30 40 CHEB N#CCCCC1CCN(C(=O)OCc2ccccc2)CC1 1857794510 RLDGCSAJZKHDSL-UHFFFAOYSA-N 286.375 3.729 30 40 CHEB CCOc1ccc(/C=N/c2ccc(OC)cc2)cc1OC 103939265 DGVFDKVZGFHMOC-LDADJPATSA-N 285.343 3.853 30 40 CHEB N=C1N=C(c2ccccc2)/C(=N/Nc2ccccc2F)S1 108420361 MDZXNEPZVMJNHW-QSOMOFNKSA-N 298.346 3.722 30 40 CHEB CCCCCCCC[C@H](CO)NCCc1ccccc1 104360635 JZDGZGZNMCQPLD-GOSISDBHSA-N 277.452 3.930 30 40 CHEB N#Cc1ccc(COC(=O)c2c(F)cccc2Cl)cc1 3263831 LHGUJDLTLQLLFY-UHFFFAOYSA-N 289.693 3.708 30 40 CHEB CCn1c(S[C@H](C)C#N)nnc1-c1ccc(Cl)cc1 3498971 HQWDKVSXLMEFJF-SECBINFHSA-N 292.795 3.623 30 40 CHEB CCCN(C(=O)CSCC#N)c1cccc2ccccc12 63951937 ARCCWKAKVOKRQS-UHFFFAOYSA-N 298.411 3.840 30 40 CHEB Oc1cccc(/C=N/Nc2ccccc2C(F)(F)F)c1 4934752 KKQFWSDXAACRPR-GIJQJNRQSA-N 280.249 3.857 30 40 CHEB C=C1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 3922920 NFDPYPMRHKQTDM-NHWXPXPKSA-N 298.426 3.821 30 40 CHEB biogenic,in-vitro CC1(C)OC12[C@H]1CC[C@@H]2c2c(F)c(F)c(F)c(F)c21 45071216 ZRGAVQMLSDVSLV-GDCRSALOSA-N 272.241 3.765 30 40 CHEB CCOc1cc(Br)cc(C#N)c1OC(C)C 225290474 RWGHBFNKEDATKF-UHFFFAOYSA-N 284.153 3.507 30 40 CHEB CCCC[C@H](CC)[C@H](O)C#Cc1cc(OC)cc(OC)c1 95631977 YTSZDNBXHAMZOJ-MAUKXSAKSA-N 290.403 3.633 30 40 CHEB Cc1ccc(/N=C/c2ccccc2[N+](=O)[O-])c(C)c1 297584 GPTNKSQNWOJOHQ-MHWRWJLKSA-N 254.289 3.962 30 40 CHEB CC1=NC(=N)S/C1=N/Nc1cccc2ccccc12 103450061 PMXWWVPWYMZOBD-NLVWDDRHSA-N 268.345 3.708 30 40 CHEB COC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 2752854 KBXUSWAHZUYCAW-VIFPVBQESA-N 292.404 3.949 30 40 CHEB N#Cc1c(NC(=O)Nc2ccccc2)sc2c1CCC2 28579362 NJBNSHYYLVPZKH-UHFFFAOYSA-N 283.356 3.752 30 40 CHEB Nc1nc(-c2ccc(Cl)cc2)cn1/N=C/c1ccccc1 1391501 QPSZQDKINQNBDK-VXLYETTFSA-N 296.761 3.668 30 40 CHEB N#Cc1c(Cl)cccc1Oc1cccc(C(=O)O)c1 52907780 UTRMVLSXRKAUQS-UHFFFAOYSA-N 273.675 3.702 30 40 CHEB CN1C=C/C(=C/C=C2/C=CC=CC2=O)c2ccccc21 334157418 SPUYYCFQLHACCM-HYQBVQLESA-N 261.324 3.655 30 40 CHEB CCCCO/C=C/C(=O)c1cccc(Br)c1 96308290 MMLSBXAJSOZHPX-VQHVLOKHSA-N 283.165 3.962 30 40 CHEB C[N+](C)(C)c1ccc(C2=C(O)c3ccccc3C2=O)cc1 5401040 XIZHIDZQCNQOBT-UHFFFAOYSA-O 280.347 3.506 30 40 CHEB C#CCN(Cc1ccco1)C(=O)c1ccc(C(C)C)cc1 60183005 WJBMOLUWQNKYNI-UHFFFAOYSA-N 281.355 3.679 30 40 CHEB N#C[C@H]1c2ccccc2C=CN1C(=O)OCc1ccccc1 1729785 QCCHDEQFKVNURN-KRWDZBQOSA-N 290.322 3.874 30 40 CHEB Cc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)c(C)c1 8322580 XBHXBONLOUZWIX-UXBLZVDNSA-N 280.323 3.898 30 40 CHEB N#Cc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1 5127725 QQQBXNLRAQMCPS-CSKARUKUSA-N 272.307 3.982 30 40 CHEB COc1ccc([C@H]2C[C@H]2/C(=N/O)c2ccccc2)cc1 5527102 SVZRWBOWZMYECF-OOOBVYKPSA-N 267.328 3.677 30 40 CHEB C=CCO[C@@H](C)C(=O)N1CCCC2(CCCCCC2)C1 83888787 WPJOSUZDGZSOFD-HNNXBMFYSA-N 279.424 3.541 30 40 CHEB CCCC/N=C(/NCCc1cccs1)NC1CCCC1 72271941 AIYRFJPBQRBUKH-UHFFFAOYSA-N 293.480 3.569 30 40 CHEB C=CCOC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2C)o1 73640156 CFZJQMSPOMXPGG-UHFFFAOYSA-N 287.271 3.506 30 40 CHEB C=C(Br)Cc1cccc(OC(C)C)c1 95727319 WSHSAEDLRNTSNK-UHFFFAOYSA-N 255.155 3.925 30 40 CHEB Cc1cc(N/N=C/c2ccco2)c2ccccc2n1 5006934 GYTFRVUYMIDNTR-MHWRWJLKSA-N 251.289 3.582 30 40 CHEB COc1ccc(-c2cc3cccnc3n2CCC#N)cc1 19558138 NMIZPTKKTLEVGR-UHFFFAOYSA-N 277.327 3.626 30 40 CHEB CC(=O)c1ccc(N/C(C)=C2\C(=O)C[C@@H]3[C@H]2C3(C)C)cc1 3999526 KQBYMUBFXNPBHE-BCZNVCAVSA-N 283.371 3.820 30 40 CHEB biogenic Cc1ccc(/N=C/c2cc3ccccc3[nH]c2=O)c(C)c1 531207 VPPYBNOURHCIML-YBFXNURJSA-N 276.339 3.896 30 40 CHEB C=CC[N+]1(CC#Cc2ccc(C)cc2)CCCCC1 1241764 KYXFOSMSCJFKAB-UHFFFAOYSA-N 254.397 3.533 30 40 CHEB CCCCCCCc1c(C)nc(SC)nc1O 106993773 YOBRYNOJDYLPFN-UHFFFAOYSA-N 254.399 3.725 30 40 CHEB C=C(C)CSc1nnc(NCc2ccccc2)s1 3490850 NHRYBLSQBBSKDR-UHFFFAOYSA-N 277.418 3.818 30 40 CHEB O=C(/C=C/c1cc(Br)ccc1O)c1ccco1 5022065 HFQWTDLTLXWXHX-HWKANZROSA-N 293.116 3.644 30 40 CHEB Cc1ccc(C)c(N/C=C/C(=O)c2ccc3c(c2)OCO3)c1 44842404 AGBLZIDPUXNXCQ-BQYQJAHWSA-N 295.338 3.841 30 40 CHEB Cc1cccc(CNC(=S)Nc2ccc(CC#N)cc2)c1 225426479 BIHONWJMLVBGEB-UHFFFAOYSA-N 295.411 3.548 30 40 CHEB CCc1ccc(C#C[C@@](C)(O)c2ccccc2)cc1 95632180 XTGUNQFMVQBSTO-GOSISDBHSA-N 250.341 3.508 30 40 CHEB CCCOCCC(F)(F)C(F)(F)C(F)(F)F 1565659644 VMIUTYBORPAWNI-UHFFFAOYSA-N 256.161 3.636 30 40 CHEB C/C(=N\Nc1nc(C)cc(C)n1)c1ccc(Cl)cc1 5725037 XYZVGQJXNAVWSV-WOJGMQOQSA-N 274.755 3.583 30 40 CHEB C/C(=N\OC(=O)/C=C/c1ccccc1)c1ccc(F)cc1 15930738 WIAUVMXWAVZQCD-CLHQEALVSA-N 283.302 3.806 30 40 CHEB COc1ccc(C(=O)/C=C/c2ccsc2)cc1OC 6341201 KBBSZYWIHSMLAK-HWKANZROSA-N 274.341 3.661 30 40 CHEB N#Cc1cccc(NC(=O)Cc2cccc3ccccc23)c1 72474 NZBSQCNQIYZLTO-UHFFFAOYSA-N 286.334 3.893 30 40 CHEB OCCCCCCC(F)(C(F)(F)F)C(F)(F)F 2560080 GQUBVUFBTNFEHA-UHFFFAOYSA-N 270.188 3.762 30 40 CHEB CC(C)CCOc1ccc(/C=N/Nc2ccccn2)cc1 5694564 WCGVKFHWVHQRDH-CPNJWEJPSA-N 283.375 3.953 30 40 CHEB C=CCc1cc(CO)cc(OC)c1OCc1ccc(C)cc1 409111390 CKDAQUVWTZQWDE-UHFFFAOYSA-N 298.382 3.803 30 40 CHEB C#CCOC(=O)c1cccc(-c2nc3ccccc3s2)c1 73634011 RBUCDNRNKCDMOV-UHFFFAOYSA-N 293.347 3.753 30 40 CHEB N#Cc1ccsc1NC(=O)c1cc(F)c(F)cc1Cl 14626687 SGACCURESXSWGH-UHFFFAOYSA-N 298.701 3.804 30 40 CHEB Cc1ccc(C2=C/C(=N/Nc3ccccc3)C(=O)O2)c(C)c1 15219687 KYGBFECAWOVZSZ-SILNSSARSA-N 292.338 3.669 30 40 CHEB C[C@H](NCc1ccc(C#N)cc1)c1ccc(F)cc1F 14935047 UONPSEWKZDIRNR-NSHDSACASA-N 272.298 3.687 30 40 CHEB C#Cc1cccc(NCC(=O)Nc2c(C)cccc2CC)c1 29981406 KVMFUAYEQRJOHC-UHFFFAOYSA-N 292.382 3.589 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2c1nc2ccccc2cc1C#N 853951702 FUUMAIOSCODFNN-IYBDPMFKSA-N 275.355 3.794 30 40 CHEB CCCCCCCCCCCCCOC[C@@H](N)C(=O)O 70665010 IHLUAFQQQDFWPJ-OAHLLOKOSA-N 287.444 3.726 30 40 CHEB biogenic CCCN(CC#N)Cc1cc(C(C)C)c(C)cc1O 60208113 XWDVMBCOAQDXOR-UHFFFAOYSA-N 260.381 3.560 30 40 CHEB CCCCCCCC(=O)Nc1nnc(SCC)s1 2753215 FVYSPWYBGJVWEG-UHFFFAOYSA-N 287.454 3.949 30 40 CHEB CCCCCCCNCc1cccc(OC)c1OC 100126184 XWQHVBZAAJKCRH-UHFFFAOYSA-N 265.397 3.764 30 40 CHEB Oc1ccc(Cl)cc1/C=N/c1n[nH]c2ccccc12 6648939 NVFOEOYLUJJSGV-LZYBPNLTSA-N 271.707 3.673 30 40 CHEB N#Cc1csc(CNc2ccc(Cl)c(C(=O)O)c2)c1 93686830 ARCWXULQXXSJEJ-UHFFFAOYSA-N 292.747 3.583 30 40 CHEB CC[C@H](C)n1c(C#N)cc(N)c1Oc1ccc(OC)cc1 225884429 IGQKXLHTHUKADD-NSHDSACASA-N 285.347 3.714 30 40 CHEB C[C@H]1c2c(F)cccc2CCN1c1cccc(F)c1C#N 545913761 OFCGMWDKFFMQIV-NSHDSACASA-N 284.309 3.960 30 40 CHEB Cc1ccc(O)c(/C=N/c2oc(C)c(C)c2C#N)c1 561451 QPWXFRQPJOKUFK-CAOOACKPSA-N 254.289 3.533 30 40 CHEB C[C@@H](CN(C)C)/C(=N/Nc1ccccc1)c1ccccc1 16953407 RMPPQJZJKQZJHT-ZJYNUGOYSA-N 281.403 3.701 30 40 CHEB C[C@@H](F)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl 202638490 YOBNKFUYUFCHCY-SECBINFHSA-N 284.567 3.670 30 40 CHEB N#Cc1c(N)nc2c(c1-c1ccccc1F)CCCCC2 19857336 CMDNBXIXILRXAZ-UHFFFAOYSA-N 281.334 3.610 30 40 CHEB COc1ccc([C@H](/C(Cl)=N\O)c2ccccc2)cc1 101314380 BGBHZWXRIOJFFB-DHSYKJLNSA-N 275.735 3.854 30 40 CHEB Cc1ccc2c(Cl)cc(Cl)c(OCC#N)c2n1 6583412 BVWGQYAEICASDT-UHFFFAOYSA-N 267.115 3.752 30 40 CHEB CCN/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O 3190130 PRLGETWZIPQQSM-YBFXNURJSA-N 276.424 3.931 30 40 CHEB COc1ccc([C@H](C)/C(=N/Nc2ccccc2)C(C)=O)cc1 59120295 JJRQKAQFZWJJGL-HGENEIFLSA-N 296.370 3.856 30 40 CHEB C/C(=N\N=c1\[nH]c(-c2ccccc2)cs1)c1ccc(C)o1 23099201 PNBBOOUATQNWHU-LDADJPATSA-N 297.383 3.970 30 40 CHEB N#CCOC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 3543780 IEILIOJFDVFOTE-UHFFFAOYSA-N 295.216 3.646 30 40 CHEB N#Cc1ccccc1OC(=O)c1cccc(-n2cccc2)c1 13095921 GNHPEUBBXUKDGJ-UHFFFAOYSA-N 288.306 3.568 30 40 CHEB CCOc1cccc(/C=N/c2cc(F)ccc2F)c1O 5287431 WUJIMNYQYJGTQX-GIJQJNRQSA-N 277.270 3.820 30 40 CHEB COc1ccc(C(=O)/C=C/Nc2ccc(C)cc2O)cc1 4663296 WZQUYRWGPWJOCX-MDZDMXLPSA-N 283.327 3.518 30 40 CHEB Cc1ccc(N/N=C2/Sc3ccccc3C2=O)cc1 5968186 YFMADDFFVFAOSW-BMRADRMJSA-N 268.341 3.709 30 40 CHEB COc1cccc([C@H](C#N)NC23CC4CC(CC(C4)C2)C3)c1 73370376 UMLLSOKVNVQQFN-ZSWVUIPGSA-N 296.414 3.818 30 40 CHEB N#CCSc1ccccc1C(=O)NC1CCCCCC1 30057577 WERGQQIXKMKXJP-UHFFFAOYSA-N 288.416 3.755 30 40 CHEB C=CCOC(=O)c1ccc2oc(-c3ccccc3F)nc2c1 73634044 YKAABXQQLHYHFA-UHFFFAOYSA-N 297.285 3.977 30 40 CHEB NC(=O)c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1 46348 QTSMTBGKFVMEQF-QGMBQPNBSA-N 293.153 3.843 30 40 CHEB C/C(=N/C(c1ccccc1)c1ccccc1)N(C)C 17002806 LONKYVIUVUQARL-JXAWBTAJSA-N 252.361 3.756 30 40 CHEB CCOC(=O)/C(=C\c1ccc(C)cc1)C(=O)c1ccccc1 8653236 SBRNUMSZLQSFTC-LGMDPLHJSA-N 294.350 3.824 30 40 CHEB C=C(C)C1(O)[C@@H]2CC[C@@H]1c1c(F)c(F)c(F)c(F)c12 101049660 HUOBNADKIFJEDA-RNFRBKRXSA-N 272.241 3.525 30 40 CHEB N#Cc1ccsc1NC(=O)CCCc1ccccc1 58009801 SDJCXNWNNLLZOU-UHFFFAOYSA-N 270.357 3.581 30 40 CHEB S=C(N/N=C\c1ccccc1Cl)Nc1ccccc1 13114133 RZHZSGICBDFBBE-YBEGLDIGSA-N 289.791 3.661 30 40 CHEB C[C@H](C#N)Sc1nnc(C23CC4CC(CC(C4)C2)C3)o1 8411280 PYSIFXQRKWDRFM-XBVVOLJWSA-N 289.404 3.542 30 40 CHEB O=C(C[n+]1cccc2ccccc21)c1ccc(Cl)s1 4652928 KXZVEDJZHUQEHC-UHFFFAOYSA-N 288.779 3.725 30 40 CHEB CC(C)(C)c1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1 409076189 ZFIFQSKYXGKDKM-WOJGMQOQSA-N 298.346 3.733 30 40 CHEB C/C(=N\c1ncc(C)s1)c1cc2ccccc2oc1=O 68601444 NBWGUZSESMITIB-LICLKQGHSA-N 284.340 3.699 30 40 CHEB Cc1cccc(NC(=O)N[C@H](C)c2ccc(C#N)cc2)c1 32912663 AFLPFZYFZHGVKS-CYBMUJFWSA-N 279.343 3.749 30 40 CHEB Cc1nn(-c2ccccc2)cc1/C=C/C(=O)c1ccco1 32912327 MZVOLMJVAMYQLE-MDZDMXLPSA-N 278.311 3.670 30 40 CHEB Cc1ccc(-c2ccc(C#N)o2)c(Br)c1 49850051 ATNWQXCRUSCORD-UHFFFAOYSA-N 262.106 3.889 30 40 CHEB Cc1ccc(C(C)C)cc1Oc1c(N)cc(C#N)n1C 225886626 CGGAPUARQKMMNI-UHFFFAOYSA-N 269.348 3.703 30 40 CHEB CC(C)(C)OC(=O)N1CCC=C(C#Cc2ccccc2)C1 95951387 IETXXEBDVHBQIC-UHFFFAOYSA-N 283.371 3.605 30 40 CHEB Cc1cc(C#CCO[C@@H]2CCCCO2)ccc1Cl 95631699 PAWXDDNKNISQSB-OAHLLOKOSA-N 264.752 3.543 30 40 CHEB C[C@]12CCC[C@@](C)(C(=O)O)[C@@H]1CC=C1CCC(=O)C=C12 5004467 GGTHDIPRPUXPMX-DJIMGWMZSA-N 274.360 3.503 30 40 CHEB N#Cc1ccc(C(=O)N[C@@H]2CCSc3ccccc32)cc1 5425645 JAHYXVWXAHJGAT-OAHLLOKOSA-N 294.379 3.525 30 40 CHEB COc1ccc(/C=C2/Cc3ccccc3C2=O)cc1OC 12368248 FJGZVPFZRZDBNC-ZROIWOOFSA-N 280.323 3.526 30 40 CHEB C=CCCC(=O)N1CCS[C@H](c2ccccc2C)CC1 219269175 VYOGFFBGBWRZSG-INIZCTEOSA-N 289.444 3.968 30 40 CHEB C[C@H](NC(=O)N[C@H](C)c1ccc(C#N)cc1)c1ccccc1 31102479 IXLBCLRHTMTFAK-UONOGXRCSA-N 293.370 3.680 30 40 CHEB COc1ccc(C)cc1CO/N=C/c1ccc(N(C)C)cc1 32741498 FKOUPNAITAOTBH-XDHOZWIPSA-N 298.386 3.620 30 40 CHEB Cc1c2cc3c(ccc4ccccc43)oc-2nc(=O)c1C#N 1276640 HTKPMSDDPUQBLZ-UHFFFAOYSA-N 286.290 3.626 30 40 CHEB c1ccc2oc(CN/C(=N\C3CC3)NC3CCCC3)cc2c1 72271933 RZHJHVDCGCQRGK-UHFFFAOYSA-N 297.402 3.573 30 40 CHEB CC1(C)C[C@H]2C[C@@](C)(CN2CC#Cc2ccccc2)C1 102454386 NJURUNKDWIPDJB-PKOBYXMFSA-N 267.416 3.939 30 40 CHEB O=C(/C=C/c1cc(F)cc(F)c1)c1cccc([N+](=O)[O-])c1 5512761 DFZDZKYUXKTEKK-SNAWJCMRSA-N 289.237 3.769 30 40 CHEB N#Cc1c(/N=C/c2cccnc2)sc2c1CCCC2 100729234 SXTCDCHIBZVZPL-VCHYOVAHSA-N 267.357 3.644 30 40 CHEB CCCCN(c1ccccc1)[C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 100971174 QDDCLHDWKZETIW-RNGJPILGSA-N 272.392 3.922 30 40 CHEB C[C@@H](Sc1ccccc1)C(=O)N(CC#N)c1ccccc1 57994230 IGHITDBMVNPZBX-CQSZACIVSA-N 296.395 3.724 30 40 CHEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1S 5823266 NPRRJFACKVHMDG-UHFFFAOYSA-N 267.357 3.519 30 40 CHEB C[C@@H](SC1CCCCC1)C(=O)Nc1cccc(C#N)c1 7602964 LVDCHOUYNASRGZ-GFCCVEGCSA-N 288.416 3.951 30 40 CHEB Cc1ccc(Cc2ccccn2)cc1N=C(O)[C@@H]1CCOC1 330032932 VDCHHSQXSGSSSN-OAHLLOKOSA-N 296.370 3.605 30 40 CHEB C[C@]1(Br)C=CC(C(=O)c2ccccc2)=CC1 85483108 OXRQRBUCGDQYQH-AWEZNQCLSA-N 277.161 3.909 30 40 CHEB CCOc1ccccc1/C=N/c1ccc(C(=O)O)cc1 571063 VJXJABFGOQWSQI-GZTJUZNOSA-N 269.300 3.534 30 40 CHEB Fc1ccc(/N=C/c2ccc(-n3ccnc3)cc2)cc1 100939713 GCBATEXUNWXEOY-YBFXNURJSA-N 265.291 3.762 30 40 CHEB CC(C)/C=N/c1ccccc1C(=O)Nc1nccs1 101379049 NSXUVUNDVARNSH-CXUHLZMHSA-N 273.361 3.754 30 40 CHEB CCOc1ccc(/C=C/c2nc(C#N)c(NC3CC3)o2)cc1 8323873 RIGNBLLDVNDYHN-BJMVGYQFSA-N 295.342 3.690 30 40 CHEB CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2C)c(O)c1 32502229 XCKVMYUTJKTZBH-JXMROGBWSA-N 295.338 3.555 30 40 CHEB CCCCCCCCOC(=O)c1ccc(O)c(OC)c1 1747312 CITHDNJMIRGMHS-UHFFFAOYSA-N 280.364 3.918 30 40 CHEB CC1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#N)CC[C@@H]21 4023041 OCCKPAXCEIDZSF-JGGQBBKZSA-N 257.333 3.608 30 40 CHEB biogenic O=C(O)c1ccc(/C=C2/Sc3ccccc3C2=O)cc1 6496336 RTROIPBAZCZIPX-NTEUORMPSA-N 282.320 3.714 30 40 CHEB N#Cc1cn2c(nc3ccccc32)c(C#N)c1-c1ccccc1 481527 AOYLYEVZCMBVAZ-UHFFFAOYSA-N 294.317 3.898 30 40 CHEB O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1Sc1nc2ccccc2o1 100965813 IUVCIGXOBBTISY-MIYNWFHLSA-N 274.345 3.549 30 40 CHEB CC1(C)CC(=O)C(=NNc2cccc3ccccc23)C(=O)C1 983410 WWLLVOJRFAYNLJ-UHFFFAOYSA-N 294.354 3.566 30 40 CHEB Cc1cccc(/N=C/c2cc3ccccc3[nH]c2=O)c1C 17195105 PSVKFNVRKNRNGB-YBFXNURJSA-N 276.339 3.896 30 40 CHEB C(=N/Nc1nc(-c2ccccc2)cs1)\c1ccccn1 4599621 JTHIWSXJCFHERN-LICLKQGHSA-N 280.356 3.651 30 40 CHEB Cc1cc(C(C)(C)C)cc(C)c1Cn1cnc(C#N)c1C#N 180422486 ATZOYWFWZBTIGQ-UHFFFAOYSA-N 292.386 3.589 30 40 CHEB CC(=N\c1cccc(C)c1)/C(=N\O)C(=O)Nc1ccccc1 45920348 YTUPMDLYRJNGGK-FQLPPTMUSA-N 295.342 3.556 30 40 CHEB CC(C)OCCC(F)(F)C(F)(F)C(F)(F)F 1565659612 AJNKQVANHXWVCO-UHFFFAOYSA-N 256.161 3.634 30 40 CHEB CC(C)(C)OC(=O)N1CCC2(CCCC[C@H]2C#N)CC1 714070076 LGVFLGANRGEUEV-ZDUSSCGKSA-N 278.396 3.717 30 40 CHEB Fc1ccc(C(F)(F)F)c2[nH]c(C(F)(F)F)nc12 258839830 WLZFHSMXLWWVTK-UHFFFAOYSA-N 272.123 3.740 30 40 CHEB C[C@H](CCc1ccccc1)Nc1ccc(C#N)cc1N 44482528 OOBDSMSFFOYZIP-CYBMUJFWSA-N 265.360 3.574 30 40 CHEB COc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1 4317039 QLGKAFGARVTNOQ-BJMVGYQFSA-N 256.276 3.730 30 40 CHEB biogenic N#Cc1ccccc1OCc1ccc(Br)cc1 6322819 PSJNIAZCLNJFTG-UHFFFAOYSA-N 288.144 3.900 30 40 CHEB N#Cc1nc(-c2ccccc2Cl)oc1N1CCCCC1 551159 CBHJFCCHQLICOT-UHFFFAOYSA-N 287.750 3.857 30 40 CHEB O=C1/C(=C/c2cccc(C(F)(F)F)c2)Cn2cccc21 25060427 IJYLVNPEFBXOIO-YRNVUSSQSA-N 277.245 3.787 30 40 CHEB C=CCOc1cccc(NC(=S)NC(CC)CC)c1 225801622 MNTNJAQVIFVEPL-UHFFFAOYSA-N 278.421 3.726 30 40 CHEB N#Cc1ccc(C(F)(F)F)nc1-c1ccccc1F 47203958 TWTPCIXTVYWEBB-UHFFFAOYSA-N 266.197 3.778 30 40 CHEB N#Cc1cccc(C(=O)c2cccc(C(F)(F)F)c2)c1 2087096662 HVJSOARJQJULLS-UHFFFAOYSA-N 275.229 3.808 30 40 CHEB CC(=O)/C=C(\C)Nc1cc2c(C)c(C)[nH]c2cc1C 4187627 FUKGCVWXLZRSIH-JXMROGBWSA-N 256.349 3.998 30 40 CHEB Cc1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1C 2625939 WXIIXMIECSDUBK-UHFFFAOYSA-N 268.272 3.876 30 40 CHEB CC(C#N)(CCc1ccccn1)CCc1ccccn1 1675502 LESFZIGOBYDMMW-UHFFFAOYSA-N 265.360 3.572 30 40 CHEB Cc1cc(C(=O)O)ccc1/N=C/c1cc(C)c(O)c(C)c1 107986513 RRVGVAGTRJUXPJ-GIJQJNRQSA-N 283.327 3.766 30 40 CHEB Cc1ccc(Nc2ccc(C#N)cc2[N+](=O)[O-])cc1F 18055162 LGSVARYHVFMETM-UHFFFAOYSA-N 271.251 3.658 30 40 CHEB C[C@@H]1CCCC/C1=N\NC(=S)Nc1ccccc1 13683524 MQUIDKFTZLXHED-IVDGFRAVSA-N 261.394 3.539 30 40 CHEB CC(=O)Nc1ccc(SCc2ccccc2C#N)cc1 7705296 WBJXRYHBXQNBIO-UHFFFAOYSA-N 282.368 3.809 30 40 CHEB N#CCc1ccc(Nc2ncnc3sccc23)cc1 9313535 LOKJSAFPLXHUMO-UHFFFAOYSA-N 266.329 3.501 30 40 CHEB O=C(O)c1ccc(/C=C2/CSc3ccccc3C2=O)cc1 96792532 CURSLZRHPWEDBJ-LCYFTJDESA-N 296.347 3.757 30 40 CHEB COc1ccccc1C(=O)/C=C/c1cccc(F)c1 39826471 QSDJIOQUJSDLDX-MDZDMXLPSA-N 256.276 3.730 30 40 CHEB O=C1/C(=C/c2ccc(O)cc2)CCC[C@@H]1CN1CCCCC1 1650738 VQLDGNPJEQIDME-HJUDDPQBSA-N 299.414 3.631 30 40 CHEB N#Cc1c2c(c(=S)n3c1[nH]c1ccccc13)CCC2 2585235 MYVOKMUBVIQRTI-UHFFFAOYSA-N 265.341 3.510 30 40 CHEB CC1(C)CC(=O)C(Sc2ccccc2[N+](=O)[O-])=C(O)C1 344025 XBIAVGZDFMACCR-UHFFFAOYSA-N 293.344 3.846 30 40 CHEB CCCCCCCCC(=O)C(=O)c1ccc(O)c(C)c1O 1563300 QPLSRDRSRNSAOY-UHFFFAOYSA-N 292.375 3.909 30 40 CHEB C=CCc1cccc(CC=C)c1OCCN(CC)CC 1668973 YSBBHXDZYZKGIY-UHFFFAOYSA-N 273.420 3.864 30 40 CHEB C=CCOc1ccc(NC(=O)/C=C/c2ccccc2)cc1 8554738 JSRVRUWTELMNBA-MDWZMJQESA-N 279.339 3.903 30 40 CHEB C#CCOC(=O)Cc1coc2cc(C)c(C(C)C)cc12 58824702 VEXFYHYZRPVJLR-UHFFFAOYSA-N 270.328 3.584 30 40 CHEB Cc1ccc(Cl)cc1NC(=O)c1ccc(C#N)cc1 3430943 XNNUNVPLVJPGLV-UHFFFAOYSA-N 270.719 3.772 30 40 CHEB N#Cc1cnc(NCc2cccc3cccnc23)c(Cl)c1 69489061 KDXCKJAJGQTTJU-UHFFFAOYSA-N 294.745 3.767 30 40 CHEB N#Cc1ccc(NC[C@H]2CCCO[C@H]2c2ccccc2)nc1 71828014 XECSOFQCJQRPQW-AEFFLSMTSA-N 293.370 3.533 30 40 CHEB Cc1cc(NCc2ccccc2)nc(Cl)c1C#N 35326800 WDIWKTVBFXUQAX-UHFFFAOYSA-N 257.724 3.527 30 40 CHEB Cc1ccc([C@H](C)NC(=O)c2cccc(C#N)c2)c(C)c1 32610949 MYUFDNWVTXFAAH-AWEZNQCLSA-N 278.355 3.666 30 40 CHEB C=CCn1c(C#N)cc(N)c1Oc1ccc(Cl)cc1 225882267 XUDHREXYYDJWQS-UHFFFAOYSA-N 273.723 3.574 30 40 CHEB CC(C)(C)[C@@H]1CC(=O)C=CN1C(=O)OCc1ccccc1 89228949 QGYZIXPSTPINFE-HNNXBMFYSA-N 287.359 3.526 30 40 CHEB Cc1cccc(C)c1/N=N/c1c(O)nc(O)c(C#N)c1C 96316469 SOTDPYFZRGOZKZ-VHEBQXMUSA-N 282.303 3.705 30 40 CHEB CCCCCCCNCc1ccnn1[C@@H](C)CC 256050040 CKLURRDUZXYRQC-AWEZNQCLSA-N 251.418 3.914 30 40 CHEB N#Cc1ccc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 283025 ZGWRVLCCQRAGQE-RQZCQDPDSA-N 285.690 3.870 30 40 CHEB CCOc1ccc(/C=N\N=C\c2ccco2)cc1OCC 5030324 SAFRAPJUWWVAIR-MJZABRMRSA-N 286.331 3.530 30 40 CHEB Fc1ccc(Cl)cc1/C=N\Nc1nc2ccccc2[nH]1 16676095 GIJMPQLMIVNKMV-IUXPMGMMSA-N 288.713 3.801 30 40 CHEB CCCCC(=O)Nc1cccc(C#Cc2ccccn2)c1 40049491 ZBHCDMDAVBXSRJ-UHFFFAOYSA-N 278.355 3.610 30 40 CHEB CC/C(=N\Nc1c(F)c(F)nc(F)c1F)c1ccccc1 8403219 VBIRDCABSGTQRA-AWQFTUOYSA-N 297.255 3.864 30 40 CHEB C[C@H]1CCC[C@@H](C)N1/N=C/c1cccc(Cl)c1 12618068 PWCKHGFTIOCEAT-MTCUZCOSSA-N 250.773 3.937 30 40 CHEB N#Cc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1 6287491 GPKWBRCQEZEBBE-RMKNXTFCSA-N 282.730 3.864 30 40 CHEB Cc1nc(N/N=C/c2ccccc2Cl)sc1C 5533734 SGYAECICIBXFBN-VGOFMYFVSA-N 265.769 3.859 30 40 CHEB C=CCC(CC=C)C(=O)N[C@@H]1CCC[C@@H](SC)C1 79101842 ZTTTXTFTJXUDIA-ZIAGYGMSSA-N 267.438 3.545 30 40 CHEB C=CCCCCCCCCCSc1n[nH]c(N)n1 94993248 QJJAUDWFHVGDQI-UHFFFAOYSA-N 268.430 3.786 30 40 CHEB Cc1ccc(C)c(C#C[C@](C)(O)c2ccccc2)c1 95633572 OBKOZLUNXONWEH-SFHVURJKSA-N 250.341 3.563 30 40 CHEB CC/N=C1\S/C(=C\c2ccccc2Cl)C(=O)N1CC 5372383 KEBDHNBHNYNNIX-GNMDZJRLSA-N 294.807 3.652 30 40 CHEB N#Cc1c(NC(=O)c2ccccc2O)sc2ccccc12 59483649 MRLACSHBJKOXOK-UHFFFAOYSA-N 294.335 3.731 30 40 CHEB CC(C)(C#N)c1ccc(NC(=O)c2cc(Cl)c[nH]2)cc1 25438960 UUWWQWINYAYVIU-UHFFFAOYSA-N 287.750 3.722 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccccc2OC)c(OC)c1 27552353 CIYQTUDQSJBTOJ-PKNBQFBNSA-N 298.338 3.609 30 40 CHEB N#CCCCSc1nc(-c2ccc(Cl)cc2)n[nH]1 21746093 QADXDAIQMIUMLP-UHFFFAOYSA-N 278.768 3.521 30 40 CHEB C[C@@H](NC(=O)c1cccc(C#N)c1)c1cccc(Cl)c1 6335667 ORNARBISNYAZDH-LLVKDONJSA-N 284.746 3.703 30 40 CHEB C=CCOc1ccc(CNCc2cccnc2)cc1Cl 66969664 AMMSLWIVDXMXJB-UHFFFAOYSA-N 288.778 3.590 30 40 CHEB CCCCCCCn1c(CCCO)nc2ccccc21 8440021 CJHYGXCXVYVNTH-UHFFFAOYSA-N 274.408 3.932 30 40 CHEB CCOc1cccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c1 40139509 CHJRKOCDONHVEK-IZZDOVSWSA-N 297.310 3.890 30 40 CHEB CCCCCCCCCCCCS/C(N)=N\C(=N)N 100922377 LAOJWJVMAWTRBT-UHFFFAOYSA-N 286.489 3.849 30 40 CHEB C=CCc1cc(C(=O)N2CCc3ccccc32)ccc1OC 13596255 ZXKIOGCLYPBCTP-UHFFFAOYSA-N 293.366 3.627 30 40 CHEB CC(=O)/C(=C/c1ccc(N(C)C)cc1)c1ccccc1 1624974 BYNFFMSILXVXSI-AQTBWJFISA-N 265.356 3.882 30 40 CHEB CN(C)c1ccc(/C=C/C(=O)CCc2ccccc2)cc1 4235347 MWLRUEOORITBAF-RVDMUPIBSA-N 279.383 3.968 30 40 CHEB Cc1ccc(CNc2oc(C(C)(C)C)nc2C#N)cc1 26841304 NAWYLDQVFKHSKH-UHFFFAOYSA-N 269.348 3.764 30 40 CHEB COc1cccc(/C=C2\Cc3ccccc3C2=O)c1 84732 JBFBIBIFVKXKDA-NTEUORMPSA-N 250.297 3.518 30 40 CHEB CC(C)C[C@@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)O 103210277 ZDKBDLUPBIVDFF-ZTXNBNQHSA-N 278.392 3.685 30 40 CHEB CCOC(=O)c1ccc(/N=C/c2cccs2)cc1 100039041 UUSZEESQASLVQW-XNTDXEJSSA-N 259.330 3.675 30 40 CHEB CCOc1ccc([C@H]2CCCN2c2ccc(C#N)cn2)cc1 12796688 CJCHVUQLRHLUDR-QGZVFWFLSA-N 293.370 3.693 30 40 CHEB CCc1c(C)sc(NC(=O)c2cccc(F)c2)c1C#N 5477121 ZTMIWJSHOARCSO-UHFFFAOYSA-N 288.347 3.882 30 40 CHEB Cc1cc(N/C=C2/CCCC2=O)ccc1Br 16282157 HGFLJKDQHRJVJZ-NTMALXAHSA-N 280.165 3.806 30 40 CHEB CC(=NNc1nc2ccccc2o1)c1ccccc1 253476508 XJUBEKUCHDPMEX-UHFFFAOYSA-N 251.289 3.664 30 40 CHEB FC(F)(F)Oc1ccc(/N=C/c2ccc[nH]2)cc1 46096 XUIVQDHFMGMMRH-CAOOACKPSA-N 254.211 3.664 30 40 CHEB CC(C)C(=O)Nc1cccc(/N=C/c2ccccc2O)c1 5841550 LECMZLUJAWTVCC-WOJGMQOQSA-N 282.343 3.737 30 40 CHEB CC1(C)CC(=O)C=C(Nc2ccc(Cl)c([N+](=O)[O-])c2)C1 17087088 XXULZEAZGXYTQI-UHFFFAOYSA-N 294.738 3.933 30 40 CHEB Cc1cc2nc(-c3ccc(SCC#N)nc3)[nH]c2cc1C 4898807 TYDUGKSRHDNTBU-UHFFFAOYSA-N 294.383 3.857 30 40 CHEB CCCCCCCNCc1ccc([N+](=O)[O-])cc1 103034190 DQANGOBYWXWMOU-UHFFFAOYSA-N 250.342 3.655 30 40 CHEB Oc1ccccc1/C=N/Cc1ccc(Br)cc1 57411786 ZGUYYDRCJDNPMQ-MHWRWJLKSA-N 290.160 3.774 30 40 CHEB C=CC[C@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)OCC 103210250 CACJCUPMUVMXLG-FBDUQAHLSA-N 290.403 3.693 30 40 CHEB CCc1ccc(NCc2cn3ccccc3c2C#N)cc1 58177655 VCWOJOLVTSBGSC-UHFFFAOYSA-N 275.355 3.985 30 40 CHEB C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccccn1 5868284 GTASINNBHPKIED-CAOOACKPSA-N 281.146 3.620 30 40 CHEB CCOc1ccc(/C=N/Nc2cccc(C)c2)c(O)c1 4986386 VWHCTOKUVYCQRK-GZTJUZNOSA-N 270.332 3.545 30 40 CHEB CCc1c(C)sc(NC(=O)c2scnc2C)c1C#N 68677448 YALBCPBCAOESOT-UHFFFAOYSA-N 291.401 3.508 30 40 CHEB CC(=O)/C=C\c1ccc(OC(=O)/C=C\c2ccccc2)cc1 31769407 QUEMLRMRLGWHAV-OOKLLDCXSA-N 292.334 3.908 30 40 CHEB Cc1ccc(NC(=S)Nc2cccc(C#N)c2)c(F)c1 71326067 VZNWGIMZKAHXJZ-UHFFFAOYSA-N 285.347 3.815 30 40 CHEB C=CCNC(=O)Nc1nc2c(C)c(Cl)ccc2s1 44224891 IODQOLUUWLQTSB-UHFFFAOYSA-N 281.768 3.566 30 40 CHEB N#Cc1csc(CNc2ccccc2OCC(F)F)c1 96474711 RDZVGASLDWOFFR-UHFFFAOYSA-N 294.326 3.876 30 40 CHEB N#CCSc1nc2ccccc2n1-c1ccccc1 12540650 DNBPQJQNJNAVHZ-UHFFFAOYSA-N 265.341 3.641 30 40 CHEB Cc1c(C#N)c(N)n(Cc2cccc(C(F)(F)F)c2)c1C 6668652 WAECZSFENMXHKX-UHFFFAOYSA-N 293.292 3.626 30 40 CHEB Cc1ccccc1C(=O)Nc1sc2c(c1C#N)CCC2 244030 DQRYOEAUOHMSQC-UHFFFAOYSA-N 282.368 3.669 30 40 CHEB Cc1cc(C)c(C#N)c(SCc2ccccc2[N+](=O)[O-])n1 312174 NHZUMHVJZBLCPW-UHFFFAOYSA-N 299.355 3.771 30 40 CHEB N#Cc1ccsc1NC(=O)CCC1CCCCC1 21345338 ULCVPNMCEVXKQK-UHFFFAOYSA-N 262.378 3.919 30 40 CHEB CCC(=O)[C@H](C#N)[C@@H](c1ccco1)c1ccccc1OC 546238 YCRNBNOENAWLRS-GUYCJALGSA-N 283.327 3.539 30 40 CHEB N#Cc1c(Cl)nc(-c2ccncc2)nc1-c1ccccc1 1393400 QUCGOBYWIZQBMY-UHFFFAOYSA-N 292.729 3.731 30 40 CHEB COc1ccccc1N/C(S)=N/N=C/c1cccc(C)c1 8693870 SWEOWLIUIMWNKO-GZTJUZNOSA-N 299.399 3.735 30 40 CHEB OC1=N/C(=N\c2ccc(F)cc2)S/C1=C\c1cccnc1 6276610 WFPQWUZDCOPHLE-JYRVWZFOSA-N 299.330 3.953 30 40 CHEB C[C@@H]1CCC[C@@H](NC(=O)c2ccccc2SCC#N)C1 33183858 BZSPTDBNORWIMI-CHWSQXEVSA-N 288.416 3.611 30 40 CHEB COc1ccc(Cl)cc1-n1c(C)cc(C#N)c1C 32111512 IWZFLDVUJVDYNS-UHFFFAOYSA-N 260.724 3.628 30 40 CHEB COc1cc(C(=O)/C=C/c2ccccc2C)ccc1O 8322733 IFTVVEZSBGYXQZ-VQHVLOKHSA-N 268.312 3.605 30 40 CHEB N#Cc1cccc(NC(=O)/C=C/c2cccc(Cl)c2)c1 3603854 HHMRLGCUKQERJN-BQYQJAHWSA-N 282.730 3.864 30 40 CHEB CC1=C2CC[C@]34C[C@@H](CO)[C@H](CC[C@H]3[C@]2(C)CCC1=O)C4 38352596 OUVJYKGXRDAJAR-CZAUZLFCSA-N 288.431 3.881 30 40 CHEB biogenic,in-vitro C/C(=N\O)c1ccc(OCc2ccc(C)cc2)cc1 21801778 VUPMGBCXJDFDLS-GHRIWEEISA-N 255.317 3.772 30 40 CHEB in-vitro N#Cc1ccccc1NC(=O)CCc1ccccc1Cl 10457591 DULQKDIGJOFRLM-UHFFFAOYSA-N 284.746 3.783 30 40 CHEB Cc1ccc(C(=O)/C=C/c2cnn(-c3ccccc3)c2)o1 12977805 JGUWBBQWUUTRRF-CMDGGOBGSA-N 278.311 3.670 30 40 CHEB C[C@H](c1ccc(F)cc1)N(C)C(=O)c1cccc(C#N)c1 12976033 HIFYKERALODNTM-GFCCVEGCSA-N 282.318 3.531 30 40 CHEB CCOc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1 4539036 CDHWNXIYADIGFA-LFYBBSHMSA-N 268.312 3.687 30 40 CHEB N#Cc1cc(-c2ccccc2OC(F)(F)F)ccn1 117580789 PKIZWJMSUCFHHY-UHFFFAOYSA-N 264.206 3.519 30 40 CHEB Cc1ccccc1-c1nc(C#N)c(N2CCC[C@H](C)C2)o1 72238476 XPBQVOVQGGHHAH-LBPRGKRZSA-N 281.359 3.758 30 40 CHEB Oc1ccccc1OCC(F)(F)C(F)(F)C(F)(F)F 1083809859 VVVIVDMNRURKQN-UHFFFAOYSA-N 292.150 3.604 30 40 CHEB N#Cc1cccnc1NCc1ccccc1C(F)(F)F 59917460 YDEKNJCVZMFVMM-UHFFFAOYSA-N 277.249 3.584 30 40 CHEB O=C(c1ccc(F)c(OC(F)(F)F)c1F)C(F)(F)F 604221685 VEPWCFSNMRYPFD-UHFFFAOYSA-N 294.097 3.608 30 40 CHEB C[C@H](NCc1ccccc1C#N)c1ccccc1F 24865814 UGRIEFAKJYMHSN-LBPRGKRZSA-N 254.308 3.548 30 40 CHEB C=CCOc1ccccc1/C=N/Nc1nc2ccccc2[nH]1 57609329 ZOHWRSHDUQIBJN-LDADJPATSA-N 292.342 3.574 30 40 CHEB CCCCC(=O)Nc1oc(-c2ccccc2)cc1C#N 1774667 CDXNNQXFOZBSKW-UHFFFAOYSA-N 268.316 3.947 30 40 CHEB O=[N+]([O-])c1ccccc1/C=N\C12CC3CC(CC(C3)C1)C2 104282694 NLCWOZBFKBLSKH-WQRHYEAKSA-N 284.359 3.983 30 40 CHEB C[C@H](Sc1ccccc1)C(=O)N(CC#N)c1ccccc1 57994226 IGHITDBMVNPZBX-AWEZNQCLSA-N 296.395 3.724 30 40 CHEB CCCCCC[C@H]1CC(=O)C=C(C)[C@@H]1C(=O)OCC 4023758 DMEWCRDHMNIMEM-ZFWWWQNUSA-N 266.381 3.671 30 40 CHEB biogenic C/C(=N\Nc1nc(C)cc(C)n1)c1ccccc1Cl 5157991 OUNGQTWEZLFPNF-WOJGMQOQSA-N 274.755 3.583 30 40 CHEB Cc1ccc(NC(=S)Nc2ccccc2C#N)cc1 5689462 IKXXHEKRZXAMJA-UHFFFAOYSA-N 267.357 3.676 30 40 CHEB Cc1ccc(F)c(NC(=S)Nc2ccc(C#N)cc2)c1 71325939 SIYUNRQPHXRVQD-UHFFFAOYSA-N 285.347 3.815 30 40 CHEB CCCCC[C@H](O)C#Cc1cc(Cl)ccc1OC 95631530 AFMYGIXMCNLBMB-AWEZNQCLSA-N 266.768 3.641 30 40 CHEB N#Cc1cccc(NC(=O)NCc2ccc(Cl)cc2)c1 40098557 LXAPJJKLWOICSI-UHFFFAOYSA-N 285.734 3.533 30 40 CHEB COc1cc(/C=N/c2cc(C)ccc2C)ccc1OC(C)=O 273828 GQHWAEXPAYFKHU-YBFXNURJSA-N 297.354 3.988 30 40 CHEB Fc1cccc(Cl)c1/C=N/Nc1cccc(Cl)n1 5017871 RHIMAGMPLKGOGL-FRKPEAEDSA-N 284.121 3.974 30 40 CHEB Cc1ccc(/C=N\Nc2nc3ccccc3s2)o1 13136297 LTXDTWKNTWLFTN-ZSOIEALJSA-N 257.318 3.644 30 40 CHEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccc(C)cn1)C2 16527315 YMAWKRGFCADLMJ-CXAGYDPISA-N 270.376 3.711 30 40 CHEB Cc1ccc(NC(=S)Nc2ccc(CC#N)cc2)cc1 18145482 ZITDFTHBEFLIEO-UHFFFAOYSA-N 281.384 3.870 30 40 CHEB CC(=O)c1cc(C#N)c(S[C@H]2C=CCCC2)nc1C 48944 YKFZHACNQITAGF-ZDUSSCGKSA-N 272.373 3.665 30 40 CHEB C/C(=N/O)c1cn(Cc2c(Cl)cccc2Cl)c(C)n1 100067431 WZHMSTSUBAKXGA-IUXPMGMMSA-N 298.173 3.745 30 40 CHEB Cc1ccc(C(C)C)c(O)c1N/N=C/c1ccccc1O 4775347 JCCSZGWZTXUPLC-VCHYOVAHSA-N 284.359 3.976 30 40 CHEB N#Cc1nccnc1Nc1cccc(Nc2ccccc2)c1 78732807 MZXLXSGXPAGGTQ-UHFFFAOYSA-N 287.326 3.835 30 40 CHEB CC(C)Oc1ccccc1/C=N/OCc1ccc(C#N)cc1 21038627 QZALVPFTAHYVRO-UDWIEESQSA-N 294.354 3.896 30 40 CHEB CCO/N=C/c1csc(Nc2cccc(C)c2C)n1 17696258 WBFNEBIEQWBNGI-OVCLIPMQSA-N 275.377 3.874 30 40 CHEB O=[N+]([O-])c1cc(/C=N\c2ccc(Cl)cc2)ccc1O 408904993 RQQHJVQCNKLCER-NVNXTCNLSA-N 276.679 3.704 30 40 CHEB COc1ccccc1/C=N/Nc1nc2ccccc2s1 5024205 UIMGGMPJDONFBG-MHWRWJLKSA-N 283.356 3.751 30 40 CHEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1[C@@H]1O[C@H]1C2=O 123401461 JORKPPZTZOSXIM-VRSVOVRASA-N 288.431 3.976 30 40 CHEB Cc1c(F)cccc1NC(=S)Nc1ccc(C#N)cc1 71325991 ONFYFAUBBMZDIY-UHFFFAOYSA-N 285.347 3.815 30 40 CHEB CC[C@@H](C)n1c(C#N)cc(N)c1Cc1ccccc1 225852612 KGOMCKOCHVILDT-GFCCVEGCSA-N 253.349 3.504 30 40 CHEB Cc1cccc(NC2CCN(CCCCC#N)CC2)c1 96421197 HTDOEBSWJCPODF-UHFFFAOYSA-N 271.408 3.565 30 40 CHEB CC[C@@H]1CCc2c(sc(NC(=O)C3CCC3)c2C#N)C1 371613 ROVUYYODUAZRSG-SNVBAGLBSA-N 288.416 3.873 30 40 CHEB O=CC1CCC(c2ccc(Br)cc2)CC1 21984642 ACGCXIANOSUGIS-UHFFFAOYSA-N 267.166 3.922 30 40 CHEB COc1ccccc1CN/N=C(/c1ccccc1)C(C)C 20762600 KEJVHTPDYJUXQJ-CZIZESTLSA-N 282.387 3.845 30 40 CHEB CCCCN(CCCC)CC(=O)[C@@H](C#N)c1ccccc1 28114561 JMFMPDPPCCCADT-KRWDZBQOSA-N 286.419 3.765 30 40 CHEB C=CCN1C(=O)C(C)=C(C)[C@H]1c1cn(C)c2ccccc12 6026056 FTWRBUOPVTVKMU-KRWDZBQOSA-N 280.371 3.584 30 40 CHEB CN1/C(=C/C(=O)Cc2ccccc2)Sc2ccccc21 4482858 DWUCLMDEFPBVRK-ATVHPVEESA-N 281.380 3.882 30 40 CHEB N#Cc1c(CN2CCCCCCC2)cn2ccccc12 14219954 YVXYQKVZUFDMDW-UHFFFAOYSA-N 267.376 3.577 30 40 CHEB COc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1)C2=O 5960288 VWGPEPCJDXBXEM-NVNXTCNLSA-N 286.714 3.965 30 40 CHEB biogenic Cc1cccc(N[C@H](C)C(=O)Nc2ccccc2C#N)c1C 7042208 XISKPRXNPHXDJW-CQSZACIVSA-N 293.370 3.614 30 40 CHEB N#Cc1ccc(OC(=O)c2cc(Cl)ccc2F)cc1 15578446 MYIZJZGTYRWHMF-UHFFFAOYSA-N 275.666 3.570 30 40 CHEB Cc1c(C)c(C)c(CN/N=C\c2ccncc2)c(C)c1C 31729018 RHMQPAZPWDXCKO-JMIUGGIZSA-N 281.403 3.747 30 40 CHEB COc1ccc(Oc2c(N)cc(C#N)n2C2CCCC2)cc1 225884468 UFDLPFOPORNOSC-UHFFFAOYSA-N 297.358 3.858 30 40 CHEB C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)N(C)C 1577158 GJJQIGFCGLPOQK-MRXNPFEDSA-N 278.399 3.836 30 40 CHEB in-vitro C[C@H]1CCc2nc(N/N=C\c3ccccc3F)sc2C1 4749565 BZEZZWOJWYPLFO-HLGUWXJESA-N 289.379 3.853 30 40 CHEB CCCCCCCC(=O)c1ccc(OCCO)cc1 59608620 ZJTLZCXPYUTBPT-UHFFFAOYSA-N 264.365 3.601 30 40 CHEB Oc1ccc(/N=C/c2cccn2-c2ccccc2)cc1 1096905 RLEBPQLNDHVIPN-QGOAFFKASA-N 262.312 3.934 30 40 CHEB CC1(C)CC(=O)C=C(NCCc2ccc(Cl)cc2)C1 8556276 RNGIJUGIPPUZRJ-UHFFFAOYSA-N 277.795 3.745 30 40 CHEB COc1ccc([C@H](NCc2ccc(C#N)cc2)C2CC2)cc1 65522090 RMQZGZSPKBNLBU-LJQANCHMSA-N 292.382 3.808 30 40 CHEB CCSC1=N/C(=C\c2cccc(F)c2)C(=O)S1 4660186 IRAHFKBFTDWWPS-YFHOEESVSA-N 267.350 3.549 30 40 CHEB CC(=O)c1c(F)cc(F)cc1OCCCC(C)(C)C#N 95427694 GZCQBDJUPUUTJI-UHFFFAOYSA-N 281.302 3.876 30 40 CHEB CCc1ccc(C2=C/C(=N/Nc3ccccc3)C(=O)O2)cc1 408724986 FSHMURDPMFDFGC-SILNSSARSA-N 292.338 3.615 30 40 CHEB N#Cc1cccc(NC(=O)NCc2ccccc2Cl)c1 40098555 SEVZMUCCRRUFMQ-UHFFFAOYSA-N 285.734 3.533 30 40 CHEB CC(C)SCc1cccc(NC(=O)N[C@H](C)CC#N)c1 160944573 HPKHJIHSAWDVGT-GFCCVEGCSA-N 291.420 3.752 30 40 CHEB C=CCN(CC=C)Cc1csc(C(C)(C)C)n1 45914478 DXBLMYSAQWKJOL-UHFFFAOYSA-N 250.411 3.615 30 40 CHEB C[C@](C#N)(Nc1ccc(Cl)cc1)c1cccnc1 344077 YEOUXKVULIAPOZ-CQSZACIVSA-N 257.724 3.586 30 40 CHEB COc1ccc(N/N=C2/C(C)=Nc3ccccc32)cc1 103771201 MPXRUBDUAMECCD-MNDPQUGUSA-N 265.316 3.617 30 40 CHEB C#Cc1cccc(NC(=O)/C=C/c2ccc(C)cc2C)c1 23010221 GAAMHSWBIRNQMJ-ZHACJKMWSA-N 275.351 3.937 30 40 CHEB CCN(CC)c1ccc(/C=N/Nc2nc(C)cs2)cc1 23402668 AMMCMHHZEFUZMX-MHWRWJLKSA-N 288.420 3.744 30 40 CHEB CCOC1=C/C(=N\c2ccccc2)c2ccccc2C1=O 100343816 SDEYZPXQIHUZOA-KNTRCKAVSA-N 277.323 3.924 30 40 CHEB O=C1NC2=C(C(=O)c3ccccc32)[C@@H](c2ccccc2)S1 8969282 XYKHQKPEPZTMRU-MRXNPFEDSA-N 293.347 3.792 30 40 CHEB CCc1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 9142112 MMUNLSOGFIVXFY-UHFFFAOYSA-N 296.395 3.923 30 40 CHEB N#Cc1cccnc1NCC1(c2ccncc2)CCCCC1 96011354 JNALBHCQBONMDU-UHFFFAOYSA-N 292.386 3.662 30 40 CHEB C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccccc1C(=O)O 409181364 BHOGZPQXOOKXQK-ACCUITESSA-N 295.338 3.892 30 40 CHEB Cc1cc(Cl)ccc1C#C[C@](C)(O)c1ccccc1 95633436 NUMWNIIEJVYOEL-KRWDZBQOSA-N 270.759 3.908 30 40 CHEB C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC/C2=N\N 13132491 GWWXKVVUGDVQGO-DFPSTMFVSA-N 284.403 3.563 30 40 CHEB N#CCSc1sc(=S)sc1SCC#N 4838497 VPVSNJFDOVTMGF-UHFFFAOYSA-N 276.458 3.770 30 40 CHEB COc1ccc(C(=O)/C=C/Nc2ccc(C)cc2)cc1 100244923 OXYIAXLYMBARAN-VAWYXSNFSA-N 267.328 3.812 30 40 CHEB N#Cc1cccc(OCc2coc(-c3cccs3)n2)c1 36646596 OSJRTENJKJIFPS-UHFFFAOYSA-N 282.324 3.854 30 40 CHEB CSc1cccc(NC(=O)c2cccc(C#N)c2)c1 3518799 IULDOVIUEYNZFD-UHFFFAOYSA-N 268.341 3.532 30 40 CHEB COc1ccccc1N/C(C)=C1\C(=O)C[C@H]2[C@@H]1C2(C)C 13387821 UZOQDLREUIMSED-GKQWZMMHSA-N 271.360 3.626 30 40 CHEB Cc1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1[N+](=O)[O-] 5547381 JYBYEOODMLXZOX-OQLLNIDSSA-N 285.259 3.562 30 40 CHEB Fc1ccc(N/N=C/c2ccc(F)c(F)c2)c(F)c1 4921451 XYRXUXHXHRVYLP-CNHKJKLMSA-N 268.213 3.689 30 40 CHEB CCc1cc(C)n(Cc2ccc(Cl)cc2)c1C#N 78405339 FSYPZTXDHBHNQA-UHFFFAOYSA-N 258.752 3.932 30 40 CHEB C=CCOc1ccc(NC(=S)N[C@H](C)CCC)cc1 225383663 CLUYWPRFGFIOSK-GFCCVEGCSA-N 278.421 3.726 30 40 CHEB CCCCCCCCCc1ccc(OC[C@H](O)CO)cc1 95678485 IHMSRKRQXGKFCB-QGZVFWFLSA-N 294.435 3.712 30 40 CHEB C=CCc1cccc(/C=N/Nc2ccccc2OC)c1O 95482112 APZMXVQZNLBLPT-LDADJPATSA-N 282.343 3.575 30 40 CHEB N#CCCCCCOc1ccc(Br)cc1C=O 95731822 LXXUXYWTBHEGKW-UHFFFAOYSA-N 296.164 3.724 30 40 CHEB CC(=O)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1 247913 LINXRIWTYORZBC-MHWRWJLKSA-N 268.272 3.548 30 40 CHEB O=C1/C(=C\c2ccc(Cl)cc2Cl)N2CCC1CC2 13111647 FPHYQQZKQIBTNA-NTUHNPAUSA-N 282.170 3.629 30 40 CHEB Cc1cc(C)c(C(=O)COc2ccccc2C#N)cc1C 2657194 ZSJFWAXBMVUTPQ-UHFFFAOYSA-N 279.339 3.745 30 40 CHEB C=CCn1c(-c2cccnc2Cl)nc2ccccc21 1386036 LSLATZWQNULGKH-UHFFFAOYSA-N 269.735 3.938 30 40 CHEB C[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]1(C)F 100499701 LBBIUFZOTWLTKZ-IMJSIDKUSA-N 292.116 3.998 30 40 CHEB [N-]=[N+]=Nc1ccc(C(=O)Nc2ccc3cc[nH]c3c2)cn1 108512521 HQUMPAJVKGTFTH-UHFFFAOYSA-N 278.275 3.757 30 40 CHEB N#Cc1ccc(N[C@H](c2ccccc2)c2ccccn2)nc1 12740674 YXOUWIQPXHKFQH-GOSISDBHSA-N 286.338 3.550 30 40 CHEB C=C(C)[C@H]1Cc2c(C)nn(C(=O)/C=C/c3ccccc3)c2C1 4026524 GURCTJFTCBNJBJ-SCOAYWHSSA-N 292.382 3.836 30 40 CHEB biogenic C[C@]1(C(=O)/C=C/c2ccccc2)O[C@H]1c1ccccc1 4898810 BUFDWJZETKCZNJ-UCMOUWFMSA-N 264.324 3.799 30 40 CHEB N#Cc1ccc(Oc2ncnc3cc(Cl)ccc23)cc1 15524952 QNSUISKJTMFNBZ-UHFFFAOYSA-N 281.702 3.947 30 40 CHEB CCCC(=O)Nc1cccc(N[C@@H]2CCC[C@@H](C#N)C2)c1 225577016 HLKHEGUUSQFHLM-ZIAGYGMSSA-N 285.391 3.919 30 40 CHEB CCCCCCCCc1ccc(OCCO)cc1 2566015 BHNQPLPANNDEGL-UHFFFAOYSA-N 250.382 3.961 30 40 CHEB in-vitro Cc1cc(C)c(NC=C2C(=O)c3ccccc3C2=O)c(C)c1 3172010 UIOWZCDZBVKSJR-UHFFFAOYSA-N 291.350 3.987 30 40 CHEB O=C(/C=C/c1csnn1)c1cccc2ccccc12 44012721 GHYVSNPRCRBTIQ-CMDGGOBGSA-N 266.325 3.587 30 40 CHEB CCCCCCCCCCNC(=O)C(=O)NCCCCC 408708227 WBIGXNTUIPGCNP-UHFFFAOYSA-N 298.471 3.550 30 40 CHEB CC(=O)/C(=C\c1ccc(F)cc1)C(=O)c1ccc(C)cc1 14017514 LZCXHZYUAZHHTN-GZTJUZNOSA-N 282.314 3.989 30 40 CHEB CCCCCCCCCCCC[N+](C)(C)CCO 38158025 IDROXUWVODOXTL-UHFFFAOYSA-N 258.470 3.976 30 40 CHEB N#CC1(c2ccc(NC(=O)c3cc(F)ccc3F)cc2)CC1 222968116 HDELXMQRJSFFCS-UHFFFAOYSA-N 298.292 3.772 30 40 CHEB CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)CCC(=O)O2 95629791 ZTMZUYHXZPUDRF-UHFFFAOYSA-N 276.376 3.590 30 40 CHEB in-vitro COc1ccc(C(=O)/C=C/c2ccc(C)s2)c(OC)c1 6338330 DWWPHPXYTURNLP-VQHVLOKHSA-N 288.368 3.970 30 40 CHEB COc1ccc(/C=N/c2ccc(C)cc2C)cc1O 62721 VOHLNKFAYVLQGG-LICLKQGHSA-N 255.317 3.768 30 40 CHEB CCCCCCOC(=O)[C@@H]1O[C@]1(CC)c1ccccc1 1733580 NCYDXVVJPAJGLW-DOTOQJQBSA-N 276.376 3.814 30 40 CHEB O=C(/C=C\c1ccc(O)cc1)c1cc(Cl)ccc1O 8656089 KXLQQFWERKUYLC-CLTKARDFSA-N 274.703 3.647 30 40 CHEB Cc1ccc(/N=C/c2cc3cc(C)ccc3[nH]c2=O)cc1 532146 GZXDDBYVJPGKPQ-YBFXNURJSA-N 276.339 3.896 30 40 CHEB C=CCN(CC=C)C(=O)c1nc(-c2cccs2)oc1C 46571694 ITJPLNRNEGYWGY-UHFFFAOYSA-N 288.372 3.526 30 40 CHEB O=C(Nc1cccc(C#Cc2cccs2)c1)c1ccoc1 22528573 OIAYVUWHUIXYKF-UHFFFAOYSA-N 293.347 3.993 30 40 CHEB N#C[C@@H]1[C@@H]2C[C@H]3[C@@H]1[C@@H]3[C@@H]2c1ccc(Br)cc1 104105726 CNVRHLPCLSZXRL-GHEKHTLGSA-N 274.161 3.568 30 40 CHEB C=CCN1C(=O)S/C(=C/c2c(C)cc(C)cc2C)C1=O 409071496 PAPQDCMROQIDDQ-NTEUORMPSA-N 287.384 3.834 30 40 CHEB O=C(/C=C/c1ccccc1)c1cc2ccccc2oc1=O 3896055 VDRABZCZJGJDSC-ZHACJKMWSA-N 276.291 3.689 30 40 CHEB biogenic CCc1nc(NCCC(C)C)c(C#N)c2c1CCCC2 19706987 BXFBZVYWFSEXCS-UHFFFAOYSA-N 271.408 3.852 30 40 CHEB CCCC/N=C(/NCc1cc2ccccc2o1)NC(C)C 72283276 MEJVLOMJJOXYGG-UHFFFAOYSA-N 287.407 3.677 30 40 CHEB CCCCCCCCN1CC(Cl)=C(Cl)[S@@]1=O 116564637 LJOJEVWXVSSAMG-MRXNPFEDSA-N 284.252 3.973 30 40 CHEB CC[C@@H](C)Nc1oc(-c2cccc(F)c2)nc1C#N 96346101 JIWXRFWNUPIKJN-SECBINFHSA-N 259.284 3.563 30 40 CHEB CCOC(=O)c1ccc(/N=C/c2ccccc2)cc1 17747218 UEDPIABBBXACGR-SFQUDFHCSA-N 253.301 3.614 30 40 CHEB COc1ccc(/C(C)=N\N=C(\C)c2ccc(OC)cc2)cc1 4397997 GHKNYIKKEJMSCR-AXPXABNXSA-N 296.370 3.937 30 40 CHEB Cc1nc2c(SCC#N)nnc(-c3ccccc3)c2s1 12232843 ZWAMEYNEIUHTEG-UHFFFAOYSA-N 298.396 3.677 30 40 CHEB N#Cc1cccc(NC(=S)Nc2ccc(F)cc2)c1 485170 KLFHKDHHQCJVJZ-UHFFFAOYSA-N 271.320 3.506 30 40 CHEB N#C[C@H](C(=O)c1cccc(F)c1)c1nc2ccccc2s1 38141391 ULZMHRFXTFJWRY-GFCCVEGCSA-N 296.326 3.925 30 40 CHEB N#Cc1ccc(CSc2cnc3ccccc3n2)cc1 4393715 CJGUCIRGUSHSQG-UHFFFAOYSA-N 277.352 3.794 30 40 CHEB C/C=C/C(=O)c1c(C)cc(Br)cc1C 306997250 VNRXVDAWANZRAW-SNAWJCMRSA-N 253.139 3.825 30 40 CHEB Cc1ccc(NC(=O)N(CCC#N)[C@H](C)C2CC2)cc1 72305971 NFNHYBYLZFQLIF-CYBMUJFWSA-N 271.364 3.541 30 40 CHEB N#Cc1cc(N)ccc1Nc1cccc2c(O)cccc12 408712620 CCWWRNZTXADOSU-UHFFFAOYSA-N 275.311 3.743 30 40 CHEB CC1(C)C[C@H]2C[C@@](C)(CN2[C@H]2/C(=N/O)[C@H]3CC[C@H]2C3)C1 257345267 HFOLWPKRSIHQKV-NPPPGELQSA-N 276.424 3.516 30 40 CHEB CCOc1ccc(C#C[C@@](C)(O)C[C@H](C)CC)cc1 95632058 PHWNZOHWWPDFBI-RHSMWYFYSA-N 260.377 3.624 30 40 CHEB CN1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1 17176628 GHSYIDDDJZZVKM-BKHHGCLFSA-N 289.378 3.668 30 40 CHEB C[C@H](c1cccs1)N(C)C(=O)/C=C/c1ccc(C#N)cc1 33235525 FTJGTAJOGUPTPG-WTNCMQEWSA-N 296.395 3.853 30 40 CHEB Cc1ccc(CCC(=O)c2cccc(C#N)c2)c(C)c1 2517479 JTPBBDHNNOBLTJ-UHFFFAOYSA-N 263.340 3.991 30 40 CHEB CC[C@@]1(CCC#N)CCc2[nH]c3ccccc3c2C1=O 1697767 HYNKXKGVYTUWOO-QGZVFWFLSA-N 266.344 3.997 30 40 CHEB N#Cc1cc(CN(Cc2ccc(Cl)cc2)C2CC2)ccn1 89787571 VWFBWFCZZIERLD-UHFFFAOYSA-N 297.789 3.771 30 40 CHEB CN(C)/C(S)=N/C(=N/c1ccccc1)c1ccccc1 33846470 LFXYOOXQXCNIDM-UHFFFAOYSA-N 283.400 3.612 30 40 CHEB Cc1cc(C)nc(S/C=C/C(=O)c2ccccc2F)n1 133869 OGBFBWFKVLKSIE-BQYQJAHWSA-N 288.347 3.721 30 40 CHEB CC(C)(C)c1ccc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc1 100164304 NRULHNTXPPTSQZ-YBFXNURJSA-N 293.370 3.904 30 40 CHEB CC(C)c1ccc([C@H]2O[C@]23COc2ccccc2C3=O)cc1 1094111 JLVPKKMZRBSRKZ-MOPGFXCFSA-N 294.350 3.895 30 40 CHEB CCCCCCCCSc1nc(C)cc(=O)[nH]1 2684107 MQBGQFVVTWYBRW-UHFFFAOYSA-N 254.399 3.531 30 40 CHEB CCOc1ccc(-c2ccc(/C(C)=N/O)c(O)c2)cc1 4754715 AOKKHWGPEONZPD-GZTJUZNOSA-N 271.316 3.656 30 40 CHEB CCC/C(Cl)=N/OC(=O)Nc1ccc(C(C)=O)cc1 102130887 WRTJDHQCSXLHGZ-VBKFSLOCSA-N 282.727 3.790 30 40 CHEB CCOP(=O)(/N=C1\[C@H]2CC[C@@H](C2)[C@@H]1C)OCC 105239832 MLLBXCXWGRVBNV-GQIZDTAVSA-N 259.286 3.675 30 40 CHEB N#Cc1ccc(NC(=O)C2(c3cccc(Cl)c3)CC2)cc1 44597197 PBZKTIMFENJXTR-UHFFFAOYSA-N 296.757 3.882 30 40 CHEB COc1ccc(C/N=C\c2ccc(N3CCCC3)o2)cc1 408846828 SIJSWHNCKKWHJC-AQTBWJFISA-N 284.359 3.508 30 40 CHEB Clc1ccc(/C=N/Nc2ncnc3ccccc23)cc1 4536913 WIZGHVHTTJMOKR-DJKKODMXSA-N 282.734 3.729 30 40 CHEB CCn1c(N/N=C/c2ccc(F)cc2)nc2ccccc21 408692225 HRABOKXPBSRRDN-WOJGMQOQSA-N 282.322 3.641 30 40 CHEB CC(C)(C)[C@@H](NC(=O)Nc1cccc(C#N)c1)C(F)(F)F 72306164 ZOIONMHLYUZCQV-LLVKDONJSA-N 299.296 3.657 30 40 CHEB ON=Cc1ccc2c(ccn2Cc2cccc(F)c2)c1 409243738 XXZMEGQWTBEBAO-UHFFFAOYSA-N 268.291 3.637 30 40 CHEB COc1cccc([C@@H]2CCCN2Cc2cccc(C#N)c2)c1 9903167 XFDCWNWICPEKQZ-IBGZPJMESA-N 292.382 3.904 30 40 CHEB C=CCN(CC=C)C(=O)c1cc(OCC)c2ccoc2c1 72240152 NPKNFNXYJXNIJB-UHFFFAOYSA-N 285.343 3.646 30 40 CHEB C=CCn1c(CC2CCCCC2)ccc1C(=O)OC 226024187 DSWUFCDQOFMLAE-UHFFFAOYSA-N 261.365 3.584 30 40 CHEB Cc1cc(C(F)(F)F)c2c(C#N)cn(C(C)(C)C)c2n1 40566630 BXHYVUDCYOCCLN-UHFFFAOYSA-N 281.281 3.990 30 40 CHEB CCO[C@@H]1CN(C)/C(=N\c2cccc3ccccc23)S1 17222900 IMFIUNRDOYGMCP-MWWIPNPYSA-N 286.400 3.869 30 40 CHEB O=C1/C(=C\Nc2ccccc2O)Sc2ccccc21 100568874 VBKYQGPHOGEPNA-NTEUORMPSA-N 269.325 3.634 30 40 CHEB COc1ccc(C(=O)/C=C/Sc2ccccn2)cc1 174388 IOYBGXKIATYPON-PKNBQFBNSA-N 271.341 3.579 30 40 CHEB N#Cc1c2c(c(=S)n3c1[nH]c1ccccc13)CCCC2 2585251 JINFBQWMXOKPOO-UHFFFAOYSA-N 279.368 3.901 30 40 CHEB CC(C)(C)c1ccc(O)c(NC(=O)c2ccc(C#N)cc2)c1 12926367 LCDXPLWBCGWCFO-UHFFFAOYSA-N 294.354 3.814 30 40 CHEB N#CCC(=O)c1ccccc1Oc1ccc(F)cc1 4105460 VCTUEJJUKLWVFC-UHFFFAOYSA-N 255.248 3.714 30 40 CHEB Cc1ccc(O)c(/C=N/Nc2nc3ccccc3s2)c1 5025638 ZVPQGRXEGRGMPC-CXUHLZMHSA-N 283.356 3.756 30 40 CHEB C/C(=N\Nc1ccccn1)c1cccc(OC(F)F)c1 5636435 YQZUZQDBQGPAGF-VCHYOVAHSA-N 277.274 3.519 30 40 CHEB C=CCn1c(NCc2ccccc2F)nc2ccccc21 6752543 CSEHIBJEWGVJJK-UHFFFAOYSA-N 281.334 3.974 30 40 CHEB COc1ccc(C)cc1Nc1ccc([N+](=O)[O-])cc1C#N 5895393 KDRCRTOCECXYBY-UHFFFAOYSA-N 283.287 3.527 30 40 CHEB CCCOc1ccc(NC(=O)N(C)CCC#N)cc1Cl 75105218 CXOFZRILMHWEBC-UHFFFAOYSA-N 295.770 3.506 30 40 CHEB C=C(Br)CCc1ccccc1OCC 43208746 BMOSNHFJABXGJR-UHFFFAOYSA-N 255.155 3.927 30 40 CHEB CCCCCCC#Cc1cncc(C(=O)OCC)c1 2576641 MRRHJAMBKSGEOL-UHFFFAOYSA-N 259.349 3.580 30 40 CHEB Cc1ccc(-n2c(SCC#N)nc3ccccc32)cc1 4829701 LCNYPMNACKPVKC-UHFFFAOYSA-N 279.368 3.950 30 40 CHEB Cc1cccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1C 61785 SIYTWCLOONZSBF-CAOOACKPSA-N 298.298 3.691 30 40 CHEB C#Cc1cccc(NC(=O)c2sccc2-n2cccc2)c1 25540324 VIRZOBKRVWAIKC-UHFFFAOYSA-N 292.363 3.772 30 40 CHEB CCn1c(N/N=C/c2cccs2)nc2ccccc21 408692623 QYILCKNQUGBPJG-XNTDXEJSSA-N 270.361 3.564 30 40 CHEB C1=C[C@H]2/C(=N\Nc3nc4ccccc4s3)C[C@H]2C1 14543943 BTXSZCRXTAREAT-BUQNICCRSA-N 255.346 3.660 30 40 CHEB C=CCNCC(=O)Nc1ccccc1Sc1ccccc1 7715323 JFJFXVLRBDFAFB-UHFFFAOYSA-N 298.411 3.552 30 40 CHEB O=C1/C(=C/c2ccc(Br)o2)Cc2ccccc21 35227696 UHDGPPPQZZCIQF-CSKARUKUSA-N 289.128 3.865 30 40 CHEB CCn1c(SCC(C)(C)CC#N)nnc1-c1ccco1 521395027 RWFWHFMPDDUHGY-UHFFFAOYSA-N 290.392 3.590 30 40 CHEB C=CCN(CC=C)Cc1nc2ccccc2n1CCC 76555467 KFGZLAPSZZORGY-UHFFFAOYSA-N 269.392 3.620 30 40 CHEB CC(=O)Nc1ccc(/N=C/c2cccc(C)c2)cc1 267503 PUWFJPVMASEQBF-GZTJUZNOSA-N 252.317 3.704 30 40 CHEB Cc1nccn1[C@H](/C(=N/O)c1ccccc1)c1ccccc1 17022412 HWPPYMYFINLSSO-ONZPZFSWSA-N 291.354 3.659 30 40 CHEB CN(C)CCC(=O)/C=C/c1ccc(Cl)c(Cl)c1 1568717 XWQAAEJKXMTCSO-HWKANZROSA-N 272.175 3.527 30 40 CHEB C=CCCC(=O)N1CCc2cc(-c3ccncc3)ccc21 225637892 HZEBTKUHPYMSFB-UHFFFAOYSA-N 278.355 3.604 30 40 CHEB Cc1cc(N=C2C=C(Cl)C(=O)C(Cl)=C2)ccc1O 4416891 TZMUZLLMUOESKZ-UHFFFAOYSA-N 282.126 3.601 30 40 CHEB C=CCn1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21 4932899 AICFBWLLSMXZIV-UHFFFAOYSA-N 275.375 3.822 30 40 CHEB COc1ccc(/C=C\C(=O)c2ccc(OC)cc2OC)cc1 4974443 HVAKUYCEWDPRCA-WDZFZDKYSA-N 298.338 3.609 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccccc2C)cc1 57903858 GOEZRNOPDCCKQH-FMIVXFBMSA-N 252.313 3.900 30 40 CHEB O/N=C(/Cc1nc2ccccc2s1)c1ccccc1 105921737 FXTPIHGWDQJBOA-LGMDPLHJSA-N 268.341 3.717 30 40 CHEB COc1ccccc1C(=O)/C=C/c1ccccc1F 32108981 WEXUAFOLXMLTSX-ZHACJKMWSA-N 256.276 3.730 30 40 CHEB N#Cc1ccccc1Cn1ccc(-c2cccs2)n1 216691886 CDYSSCYUPKDVAQ-UHFFFAOYSA-N 265.341 3.532 30 40 CHEB CCCC[C@@H](CC)[C@@H](O)C#Cc1cc(OC)cc(OC)c1 95631978 YTSZDNBXHAMZOJ-QAPCUYQASA-N 290.403 3.633 30 40 CHEB O=C(/C=C/c1nc2ccccc2[nH]1)c1ccsc1 69375018 HMKDSKOXZVHOBR-AATRIKPKSA-N 254.314 3.521 30 40 CHEB C=CCN1C(=O)/C(=C\c2cccc(Cl)c2)SC1=S 13476518 HQAPTMXZAAHKIO-DHZHZOJOSA-N 295.816 3.727 30 40 CHEB N#Cc1ccc(CN2CCC[C@@H]2c2ccsc2)cc1 36393234 JLOWCZLDICGVGD-MRXNPFEDSA-N 268.385 3.957 30 40 CHEB N#Cc1c(F)cccc1NCc1ccc(Cl)cc1 139171 AMJLOWAVLLEHPS-UHFFFAOYSA-N 260.699 3.963 30 40 CHEB CCCCN(c1ccccc1)[C@@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 100971176 QDDCLHDWKZETIW-NJFKYAKCSA-N 272.392 3.922 30 40 CHEB C=CCc1cc(C=O)ccc1OCc1ccccc1 66117631 QOXDBZKUULLOHO-UHFFFAOYSA-N 252.313 3.807 30 40 CHEB C/C(=N\Nc1ccc2ccccc2n1)c1ccccc1O 13099138 IZHPDVLGPQNUBP-XDHOZWIPSA-N 277.327 3.777 30 40 CHEB in-vitro CCCCOC(=O)c1ccc(-c2ccc(/C=N\O)o2)cc1 409063263 JQHWADCDGJJEQU-BOPFTXTBSA-N 287.315 3.712 30 40 CHEB Cc1cc(C#N)c(C)n1-c1cc([N+](=O)[O-])ccc1Cl 223713261 LWNVTYJDQRZZJR-UHFFFAOYSA-N 275.695 3.527 30 40 CHEB COc1ccc2c(c1)N(C)/C(=C/C=C1\C=CC=CC1=O)S2 334157182 LRQQEHRWDQFMIG-CEPPYDAWSA-N 297.379 3.700 30 40 CHEB COc1ccc(Sc2nc(C)cc(C)c2C#N)cc1 12542701 BKUBRYLBCZWANC-UHFFFAOYSA-N 270.357 3.730 30 40 CHEB C=CCSc1ccccc1NC(=O)N[C@@H](C)CC 40104117 MAEFWVMURVOOKM-NSHDSACASA-N 264.394 3.885 30 40 CHEB COc1cccc([C@@H](/C(Cl)=N/O)c2ccccc2)c1 108078708 LAKHZIYZYGYFFX-MBUFOBGISA-N 275.735 3.854 30 40 CHEB FC(F)(F)c1ccc(N/N=C/C=C/c2ccco2)nc1 58837575 AIYRSIRQEPCQRR-BJEOCPPSSA-N 281.237 3.805 30 40 CHEB CCCCCCCCCN1CCC[C@H](OC(=O)N(C)C)C1 104155332 ZNCYJFRQUZFOMH-INIZCTEOSA-N 298.471 3.900 30 40 CHEB N#Cc1cccc(/C=C2\CCOc3ccc(F)cc3C2=O)c1 12734457 UKOUMYPTRSHGJC-NTEUORMPSA-N 293.297 3.746 30 40 CHEB Cn1c(SCc2ccc(C#N)cc2)nc2ccccc21 7343479 OPHMNNWKOOQGDU-UHFFFAOYSA-N 279.368 3.737 30 40 CHEB COc1ccccc1-c1c(C)c(CC(C)C)nc(N)c1C#N 19707543 YEPXPRYXDUMCDC-UHFFFAOYSA-N 295.386 3.718 30 40 CHEB CCOC(=O)c1cccc(/N=C\c2cc(C)n(C)c2C)c1 408774993 ZNEPNJMBYVDIRC-WQRHYEAKSA-N 284.359 3.569 30 40 CHEB C=C1CC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1 261508440 SMNVLSGGDQDMGV-UHFFFAOYSA-N 283.368 3.877 30 40 CHEB COc1cccc(/C=N\[C@@H]2C[C@H](C)CC[C@@H]2C)c1OC 104151904 XXXJHVHXDDWMTC-MMPATUMZSA-N 275.392 3.947 30 40 CHEB N#Cc1cc(OCc2ccccc2C(F)(F)F)ccn1 117578583 WPTKRTZQDJLTHF-UHFFFAOYSA-N 278.233 3.551 30 40 CHEB O=C(/C=C\c1ccc(Cl)cc1)c1ccc(O)cc1 31494871 OQSNPMDWFJMKLH-KMKOMSMNSA-N 258.704 3.942 30 40 CHEB C/C(=N\O)c1ccc(OCc2cccc(C)c2)cc1 20006351 WSCAIHOZSKTGJO-GHRIWEEISA-N 255.317 3.772 30 40 CHEB C/C(=N\c1cccc(O)c1)c1cc2ccccc2oc1=O 4701589 PNCIYZBFIABLNX-WOJGMQOQSA-N 279.295 3.639 30 40 CHEB OC1=Nc2ccc(F)cc2/C1=N\Nc1ccc(Cl)cc1 7892968 ROPXJWIKGTXBRY-UHFFFAOYSA-N 289.697 3.897 30 40 CHEB CC(=O)/C(=C\c1cccc(F)c1)C(=O)c1ccccc1 8653280 QPPNTDVFLSMJGN-LFIBNONCSA-N 268.287 3.681 30 40 CHEB C[C@H]1CCC/C(=N/NC(=S)Nc2ccccc2)C1 8685034 RQRCEVNKLAYFPF-CQINNJSPSA-N 261.394 3.539 30 40 CHEB Cc1ccc2cc(/C=C/C(=O)c3cccs3)c(=O)[nH]c2c1 16945764 BGQROJABWFTPOD-VOTSOKGWSA-N 295.363 3.794 30 40 CHEB CCOc1cc(/C=C/C(=O)c2ccc(C#N)cc2)ccc1O 6049121 VEFSVXDVSKGTLS-WEVVVXLNSA-N 293.322 3.559 30 40 CHEB Cc1ccc(N/N=C/c2ccc3c(c2)OCO3)cc1Cl 5781505 ZRHRWEHPRWEDGM-CAOOACKPSA-N 288.734 3.823 30 40 CHEB C#CCOC(=O)c1ccc(-c2nc3ccccc3s2)cc1 73634007 UTWZRTYUHNBVLR-UHFFFAOYSA-N 293.347 3.753 30 40 CHEB C[C@]12CC[C@@H]3[C@H](C=CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O 254104119 YEWSFUFGMDJFFG-RFLLJTPXSA-N 284.399 3.863 30 40 CHEB Cc1sc(NC(=O)c2ccc(Cl)o2)c(C#N)c1C 13012654 SKZGTNKKODNNEE-UHFFFAOYSA-N 280.736 3.735 30 40 CHEB Cc1cc(C)c(NC(=O)c2ccc(C#N)cc2F)c(C)c1 14258259 NTAPMPNTBWXBOO-UHFFFAOYSA-N 282.318 3.875 30 40 CHEB COC(=O)c1ccc(/C=C/C(=O)C2CCCCC2)cc1 2661517 FDUGZYXEZMBHBC-FMIVXFBMSA-N 272.344 3.636 30 40 CHEB C[C@H]1C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)C(=O)CC[C@H]3[C@@H]21 4933931 GYXFOOCGIVDNFH-FNYBMVQMSA-N 286.415 3.943 30 40 CHEB Cc1nc(N/N=C\c2c(F)cccc2Cl)sc1C 12374445 XMZJSNDXWPBVMF-UUASQNMZSA-N 283.759 3.998 30 40 CHEB N#CCCCSc1ncnc2sc3c(c12)CCC3 12592640 PPLUTVYLMCQZGR-UHFFFAOYSA-N 275.402 3.576 30 40 CHEB O=C(Nc1cccc(C#Cc2ccccc2)c1)c1cccnc1 12778406 YJKLVUBVKZSGOR-UHFFFAOYSA-N 298.345 3.734 30 40 CHEB N#Cc1ccccc1CSc1ncnc2sccc12 3542371 STJWHFSUIAKKCR-UHFFFAOYSA-N 283.381 3.855 30 40 CHEB CC(=O)Nc1ccc(Oc2ccc(C#N)cc2)c(Cl)c1 48749737 DMTQWYQHBHDHRK-UHFFFAOYSA-N 286.718 3.962 30 40 CHEB COC(=O)c1occc1/C=C/C(=O)c1ccc(Cl)s1 73116085 KSEAWIVVLZIZRJ-NSCUHMNNSA-N 296.731 3.677 30 40 CHEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](C)C(C)C 5002483 UCJDTZKHMOZKQF-QFPXSISXSA-N 294.311 3.583 30 40 CHEB CC1(C)CC(=O)C2=C(C1)N(CCC#N)c1ccccc1N=C2 13637167 XFYFYPOZTOBOGQ-UHFFFAOYSA-N 293.370 3.766 30 40 CHEB C[C@@]1(C(Cl)(Cl)Cl)C=C/C(=N/O)C(Cl)=C1 16890089 UVFFWTNFFNXKJX-NCEFMCJXSA-N 274.962 3.886 30 40 CHEB CN(C)c1ccc(/C=N/c2nc(Cl)cc(Cl)n2)cc1 5334084 JPANZXCNWLKWBX-LZYBPNLTSA-N 295.173 3.600 30 40 CHEB Oc1ccc(/N=C/c2cc(Br)ccc2O)cc1 46450 QHMNVRRNBMWXMQ-OVCLIPMQSA-N 292.132 3.611 30 40 CHEB N#Cc1c(-c2ccccc2)cc(O)n2c1nc1ccccc12 154542 NVGXSDBCXQMJJK-UHFFFAOYSA-N 285.306 3.732 30 40 CHEB COc1cc(/C=C/C(C)=N/Nc2ccccc2)ccc1O 8616467 CARBZLPSZKHGRZ-NTBSXZHJSA-N 282.343 3.902 30 40 CHEB Nc1nc(-c2ccccc2)cn1/N=C/c1ccc(Cl)cc1 5646867 QCILAKLWCDCMEG-VXLYETTFSA-N 296.761 3.668 30 40 CHEB in-vitro Cc1cc(O)cc2c1C(=O)/C(=C/c1ccccc1Cl)O2 6757652 HIMQBTMAZYNEKE-AUWJEWJLSA-N 286.714 3.970 30 40 CHEB COc1ccc2c(c1)CC/C(=C\c1ccsc1)C2=O 4826066 ZFGFARITSUJBGW-MDWZMJQESA-N 270.353 3.969 30 40 CHEB C=CC[C@]1(Nc2ccccc2)C[C@@H](C)N(C)C[C@H]1C 4956265 VNEVZWHHGRSVRH-INMHGKMJSA-N 258.409 3.774 30 40 CHEB CCc1c(C)sc(NC(=O)c2occc2C)c1C#N 68677756 DWNYBWMFQYQAMW-UHFFFAOYSA-N 274.345 3.644 30 40 CHEB O=C(/C=C/c1cccnc1)c1c(Cl)cccc1[N+](=O)[O-] 95941576 PFVKHWJOQAVYNG-VOTSOKGWSA-N 288.690 3.539 30 40 CHEB CSc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1 252462321 RMFPZJBQZMODMX-UHFFFAOYSA-N 287.344 3.763 30 40 CHEB Cc1[nH]c2ccccc2c1/C=N\Nc1nc2ccccc2[nH]1 12372349 WMGYROGJPCUNSD-ZDLGFXPLSA-N 289.342 3.799 30 40 CHEB CCCCCC/C(C)=N/NS(=O)(=O)c1ccc(C)cc1 16932910 NWQGATUHYBIRBS-JQIJEIRASA-N 296.436 3.620 30 40 CHEB C(=N/Nc1nc2ccccc2o1)\c1c[nH]c2ccccc12 4863314 HUVARDVZCXUVNV-VCHYOVAHSA-N 276.299 3.755 30 40 CHEB C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ncccn2)c1 3175217 ZXSLLFDJCGUFRW-UHFFFAOYSA-N 296.374 3.567 30 40 CHEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1ccccc1C 18125775 WLUTUAQNWIWUNC-QUYZQLMHSA-N 291.354 3.736 30 40 CHEB COc1ccc(/N=C/c2cc(Cl)ccc2O)c(OC)c1 5288083 PXLKJRNBSGYKCW-RQZCQDPDSA-N 291.734 3.813 30 40 CHEB Oc1c(Cl)cc(Cl)cc1/C=N/Nc1ccncc1 6403074 WSCJSGBFIRHSJY-FRKPEAEDSA-N 282.130 3.540 30 40 CHEB N#Cc1ccc(Sc2nc3ccccc3s2)nc1 14203980 FJSSWQMRNJXYOY-UHFFFAOYSA-N 269.354 3.714 30 40 CHEB COc1ccc(-n2cccc2/C=N\c2cccc(O)c2)cc1 408855556 GCTTYQWICOKYSK-UYRXBGFRSA-N 292.338 3.942 30 40 CHEB O=C1/C(=C\c2ccccc2-n2cccn2)Cc2ccccc21 96035226 KUNSNUWDWPEQMS-SSZFMOIBSA-N 286.334 3.695 30 40 CHEB Cc1cc(N2CCOCC2)ccc1/C=N\c1ccccc1F 409074918 OHZZBOXGXIFTPW-MOSHPQCFSA-N 298.361 3.721 30 40 CHEB C=CCOC(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1 226235234 BKRYMVVEVCUVKU-UHFFFAOYSA-N 278.311 3.573 30 40 CHEB Cc1cccc(/C=N/Nc2cc(C)c3ccccc3n2)n1 5392963 BXKZAFZGVXGAOR-WOJGMQOQSA-N 276.343 3.693 30 40 CHEB Cc1cc2c(C#N)c3ccccc3c(=O)n2c2ccccc12 1578112 IZTFBPUIGBMYFJ-UHFFFAOYSA-N 284.318 3.786 30 40 CHEB Cc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1C 500700 HRSNLYAEGLLXDT-UHFFFAOYSA-N 262.308 3.766 30 40 CHEB C=C(C)C(=O)Oc1ccc(/N=N\c2ccccc2)ccc1=O 100472146 SWAJMNNRRFKLMQ-HNENSFHCSA-N 294.310 3.944 30 40 CHEB Cc1nc(S[C@@H](C)C#N)c2c(C)c(C)sc2n1 3353570 KGRYDEZXZQJQFN-LURJTMIESA-N 263.391 3.621 30 40 CHEB Cc1ccsc1/C=N/N=C(/S)NC1CCCCC1 13684685 GKRGJZCMPVZSJO-NTEUORMPSA-N 281.450 3.599 30 40 CHEB Cc1noc2c1[C@H](c1ccc(F)cc1)C1=C(CCCC1=O)N2 13729919 OISMJYDUZHNNSJ-HNNXBMFYSA-N 298.317 3.687 30 40 CHEB CCOc1cccc(/C=N/c2ccccc2F)c1O 6508970 RIWGCNDRBMYWGW-LICLKQGHSA-N 259.280 3.681 30 40 CHEB CCc1ccc(C(=O)n2ccc3ccc(C#N)cc32)cc1 216961295 GKIOZRAOGPEIHT-UHFFFAOYSA-N 274.323 3.764 30 40 CHEB N#CCc1cc(Cl)c(Cl)c(OC(F)(F)F)c1 98210927 NBBJFRVNOZKEJZ-UHFFFAOYSA-N 270.037 3.958 30 40 CHEB N#CCCOc1ccc(-c2ccc(OCCC#N)cc2)cc1 255190424 XDVZFVBPMRXEBQ-UHFFFAOYSA-N 292.338 3.939 30 40 CHEB FC(F)(F)Oc1ccccc1C#Cc1ccccc1 95633910 WVCYMPPOGOJEMT-UHFFFAOYSA-N 262.230 3.985 30 40 CHEB O=C1/C(=C\c2cc([N+](=O)[O-])ccc2O)Sc2ccccc21 13614705 PENIBPKELSMGQC-RIYZIHGNSA-N 299.307 3.630 30 40 CHEB C#C[C@]1(O)CC[C@@H]2[C@@H]3C=Cc4cc(O)ccc4[C@H]3CC[C@@]21C 252514446 CLXHHBFTRYNQBO-UEDWAMCQSA-N 294.394 3.693 30 40 CHEB C/C(=N\Oc1cc(=O)oc2ccccc12)c1ccccc1 4750900 CKVVGIMJIOVWPY-LDADJPATSA-N 279.295 3.596 30 40 CHEB C/C=C(\CC)[C@H](C)C1=C(O)C(=O)c2ccccc2C1=O 4963512 LNUNROVIWVNASP-KRPLZJQNSA-N 270.328 3.870 30 40 CHEB CCOc1ccc([C@H]2CCCN2CCCC#N)cc1 53140455 OJXOOLRADIOLDP-MRXNPFEDSA-N 258.365 3.526 30 40 CHEB C=CCNC(=O)c1cc(-c2ccc(Cl)cc2)oc1C 12274741 YAIUPVSKGRTODJ-UHFFFAOYSA-N 275.735 3.824 30 40 CHEB CC1=NN(c2ccccc2)C(=N)/C1=N/Nc1cccc(C)c1 111912464 ICKOZYLHLLDPKV-VWWNPVFKSA-N 291.358 3.636 30 40 CHEB CCOC(=O)/C(Cl)=N/Nc1ccc(Cl)c(Cl)c1 100415066 HCOGYRKRLMDUHG-DHDCSXOGSA-N 295.553 3.521 30 40 CHEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc(C)c(O)c(C)c1 105843679 MYJNQEHIHVERIB-RQZCQDPDSA-N 284.315 3.976 30 40 CHEB O/N=C\c1ccc(OCc2cccc(F)c2)c(Cl)c1 216811308 WMVYARBWBPYLGX-IUXPMGMMSA-N 279.698 3.866 30 40 CHEB C=C(C)CN1c2ccccc2NN1c1cc(C)ccc1O 85210740 GAXSBDZDZCJXCG-UHFFFAOYSA-N 281.359 3.845 30 40 CHEB N#CC1(C(=O)Nc2ccc(F)c(Cl)c2)CCCC1 7334511 JKXWLSZYALMOFM-UHFFFAOYSA-N 266.703 3.502 30 40 CHEB Cc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)c(C)c1 12447025 LTIZGAYJGLHGLG-WJDWOHSUSA-N 277.323 3.648 30 40 CHEB CC(C)(C)[C@@]1([C@H]2O[C@@H]2c2ccc(Cl)cc2)CO1 13764437 NTXHEYMUPOIYSN-DYEKYZERSA-N 252.741 3.595 30 40 CHEB COc1ccc(OC)c(/C=C2/CCc3ccccc3C2=O)c1 16957841 SUTYWHROSNPLDQ-KAMYIIQDSA-N 294.350 3.916 30 40 CHEB O=C1Sc2ccccc2N/C1=C\c1ccccc1 100684318 MQWWHLFHJVMIOD-RAXLEYEMSA-N 253.326 3.772 30 40 CHEB N#Cc1cccc(C(=O)CCc2cc(F)c(F)c(F)c2)c1 2517843 DRYOBUBRFKADNF-UHFFFAOYSA-N 289.256 3.791 30 40 CHEB CCOc1ccc(C(=O)/C=C/Nc2ccc(C#N)cc2)cc1 51318807 RPRDOAPJOABFEJ-VAWYXSNFSA-N 292.338 3.765 30 40 CHEB N#Cc1c(S)nc2c(c1-c1ccccc1)CSCC2 8706672 NPTRVSYUOFUEOZ-UHFFFAOYSA-N 284.409 3.698 30 40 CHEB COc1ccc(/N=C\c2ccc(N3CCCCC3)cc2)cn1 408959568 BCKBSLWHDXQMQD-UYRXBGFRSA-N 295.386 3.831 30 40 CHEB CN(CCC#N)c1ncnc2scc(-c3ccccc3)c12 4295531 OFBBFPIEKKOPBS-UHFFFAOYSA-N 294.383 3.708 30 40 CHEB CC(C)N(CCC#N)C(=O)c1cc2cc(Cl)ccc2o1 69417890 BIENZNRAVFKPKL-UHFFFAOYSA-N 290.750 3.850 30 40 CHEB C=CCc1cc(C(=O)Nc2ccccc2OC)ccc1OC 408705857 OWGQYOLHBJNBFO-UHFFFAOYSA-N 297.354 3.685 30 40 CHEB C/C(Cl)=N\OC(=O)Nc1ccccc1C(F)(F)F 73241920 QUDUBSLQGMYHHT-OMCISZLKSA-N 280.633 3.826 30 40 CHEB C#CCOc1c(Br)cc(C(C)(C)C)cc1C#N 225292670 LGSQXYNFKZVNQW-UHFFFAOYSA-N 292.176 3.630 30 40 CHEB O/N=C/c1ccc(OCc2ccccc2)cc1Cl 96331726 FFSWMBAOFSINIW-CXUHLZMHSA-N 261.708 3.727 30 40 CHEB C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@]43C)[C@@H]1C=CC2=O 253617501 QGMIMUFFHDLVHF-ZHQIBRBESA-N 286.415 3.943 30 40 CHEB O[C@@H]1[C@H]2CCC[C@H]1[C@]13CCCC[C@@]1(O3)[C@@H]2c1ccccc1 252693515 DNEOQBWZOLXNQO-DOQFWFFUSA-N 284.399 3.643 30 40 CHEB biogenic c1ccc(/N=C2/c3ccccc3CN2c2ccccn2)nc1 13208451 YRMQBVFWBSSPRJ-UZYVYHOESA-N 286.338 3.575 30 40 CHEB COc1ccccc1[C@]1(CC#N)CCO[C@@H](C(C)C)C1 520600 PPMCNHHTASMGPG-IAGOWNOFSA-N 273.376 3.682 30 40 CHEB N#CCc1ccc(NC(=O)c2cc3ccccc3o2)cc1 8126071 UPMAFZTXEMVDHO-UHFFFAOYSA-N 276.295 3.751 30 40 CHEB C=CCNC(CCC)=C1C(=O)CC(c2ccccc2)CC1=O 103450970 OVXVHUOYONSQRC-UHFFFAOYSA-N 297.398 3.532 30 40 CHEB C/C(=N/O)c1ccc(Oc2ccc(/C(C)=N\O)cc2)cc1 104356643 XVOIJUAHDHHAAA-WHYMJUELSA-N 284.315 3.875 30 40 CHEB CC(/C=C/c1ccccc1)=N\OC(=O)COc1ccccc1 15938103 RYIDBGBORDVYTB-RUWPHTKCSA-N 295.338 3.698 30 40 CHEB O=C1/C(=C\c2ccc(O)cc2)CCC[C@H]1CN1CCCCC1 31872006 VQLDGNPJEQIDME-NOCRFKNCSA-N 299.414 3.631 30 40 CHEB N#Cc1cc(C=O)ccc1OC[C@@H]1C[C@@H]1c1ccccc1 575423144 KPOQTOFAWPNLPX-DLBZAZTESA-N 277.323 3.553 30 40 CHEB CCCCCCCCCCCC[C@@H](NC(C)=O)C(=O)O 100303396 UNPKYTNUABIHLJ-OAHLLOKOSA-N 285.428 3.887 30 40 CHEB CN(C)c1ccc(/C=C\C(=O)c2ccc([N+](=O)[O-])cc2)cc1 5010748 QIJHFXFAZCYBGP-XGICHPGQSA-N 296.326 3.557 30 40 CHEB C#CCOc1cccc(/C=N/c2oc(C)c(C)c2C#N)c1 8332594 HZXYDVVXBHGDCI-YBFXNURJSA-N 278.311 3.531 30 40 CHEB N=C1N=C(c2ccccc2)/C(=N/Nc2ccc(F)cc2)S1 5557251 RQTOLXMFRJQSPF-QSOMOFNKSA-N 298.346 3.722 30 40 CHEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)c1cccc(Cl)c1 2655954 LAIOETRVCRADFC-LLVKDONJSA-N 285.730 3.862 30 40 CHEB Cc1c(C2=CC(=O)c3ccccc3C2=O)[nH]c2ccccc12 1691947 LQRMLBLKTYEQIP-UHFFFAOYSA-N 287.318 3.939 30 40 CHEB O/N=C1/CCCC[C@@H]1N1CCC(c2ccccc2)CC1 100965254 YJABVQGHXNRSSZ-HMNTXPNISA-N 272.392 3.639 30 40 CHEB Cc1nn(-c2ccccc2)c(Nc2ccccc2)c1C#N 26780191 CNQLWDWVDSAGCO-UHFFFAOYSA-N 274.327 3.796 30 40 CHEB CCc1cccc(C)c1-n1c(C)cc(C=NO)c1C 408959840 GRYLKAFJWZWOLV-UHFFFAOYSA-N 256.349 3.773 30 40 CHEB N#Cc1ccc(COC(=O)c2ccc(Cl)cc2)cc1 3555959 PBANQGSEGSOEPE-UHFFFAOYSA-N 271.703 3.569 30 40 CHEB CCc1nc(Cl)c(C#N)c2c1CSC(C)(C)C2 4843892 CZWWBQMAHRQLGP-UHFFFAOYSA-N 266.797 3.737 30 40 CHEB C[C@@H](C#N)OC(=O)c1ccc(-c2ccccc2Cl)o1 8546225 WMQBERMHPRFPKU-VIFPVBQESA-N 275.691 3.669 30 40 CHEB C=CCNC(=O)N(CC(C)C)[C@H](CC)c1ccccc1 84734643 LCPLKUVETJLTAP-MRXNPFEDSA-N 274.408 3.991 30 40 CHEB C/C(=C\C(=O)c1ccc(Cl)cc1)NCc1cccnc1 32100567 HHVKSWPJUQXGND-FMIVXFBMSA-N 286.762 3.611 30 40 CHEB CCOc1cccc(/C=C/C(=O)c2ccc3c(c2)OCO3)c1 40139557 FJHHNSVGVCGGEM-SOFGYWHQSA-N 296.322 3.710 30 40 CHEB Cc1[nH]c2ccccc2c1C1CCN(CCC#N)CC1 48365361 LIFCPSLUVBEEDT-UHFFFAOYSA-N 267.376 3.569 30 40 CHEB CCCCc1ccc(C#CCO[C@@H]2CCCCO2)cc1 95633290 RNWISPWCLQRKLK-GOSISDBHSA-N 272.388 3.924 30 40 CHEB Cc1cc(O)c(C(C)C)cc1/N=C\c1ccc(O)cc1O 17288800 ZHFPIEYOZCOZJF-NVMNQCDNSA-N 285.343 3.986 30 40 CHEB O=C(c1ccccc1OC(F)F)C(F)(F)C(F)(F)F 575243086 WYQNPNFFBGSHBN-UHFFFAOYSA-N 290.134 3.668 30 40 CHEB COc1ccc(/C(O)=C/C=N/c2cccc(O)c2)cc1 101837396 CZDRPWLIJCTTMO-ZAGBYUSBSA-N 269.300 3.702 30 40 CHEB C[C@H](/N=C(\O)CN(C)Cc1cccs1)c1ccccc1 82098427 UIEYLFVYBVUYAO-ZDUSSCGKSA-N 288.416 3.898 30 40 CHEB CC1=NN([C@@H](C#N)c2ccccc2O)[C@H](c2ccccc2)C1 4698654 UHLAYLCGCDNPDG-IRXDYDNUSA-N 291.354 3.780 30 40 CHEB N#Cc1c(S)nc(-c2cccs2)c2c1CCCC2 4640635 XBFJWHLLHGQRFS-UHFFFAOYSA-N 272.398 3.849 30 40 CHEB CCn1cc(Cl)c(/C=C/C(=O)c2ccc(C)cc2)n1 6635957 CHAZEMPFEIPYBX-CMDGGOBGSA-N 274.751 3.761 30 40 CHEB NC1=N/C(=N\c2ccc(Cl)c(Cl)c2)c2ccccc21 15906180 IYPUXPMROCMAHF-UHFFFAOYSA-N 290.153 3.791 30 40 CHEB Cc1ccsc1/C=N/c1ccc(Br)cn1 16666519 BCECWVLJWWZHSU-VGOFMYFVSA-N 281.178 3.965 30 40 CHEB N=C1S/C(=C\c2cccs2)C(=O)[C@@H]1c1nccs1 35352886 GXLMVTKKDXOELS-QEDIJHPOSA-N 292.410 3.622 30 40 CHEB IC#CC12CC3CC(CC(C3)C1)C2 49997327 ZYNIXLUTFVOQPC-UHFFFAOYSA-N 286.156 3.599 30 40 CHEB C=C[C@@H]1CN2CC[C@H]1C[C@@H]2Cc1ccnc2ccccc12 253608863 UFJOYVQIDSNLHC-HLLBOEOZSA-N 278.399 3.674 30 40 CHEB Cc1c(Cl)cccc1C#CCO[C@H]1CCCCO1 95631598 OYIABWYEFVJVIG-HNNXBMFYSA-N 264.752 3.543 30 40 CHEB C[C@@H](C#N)OCCCC(F)(F)C(F)(F)C(F)(F)F 1565670912 BPVZGFVPXFSAFR-LURJTMIESA-N 281.171 3.528 30 40 CHEB O=C(/C=C/c1ccc(F)cc1F)c1ccc(O)cc1 13002752 HZMPCLHZHFXPFR-XBXARRHUSA-N 260.239 3.567 30 40 CHEB C=CCNCc1ccc(OCc2ccccc2C)c(OC)c1 16362759 KTMFJVISYLNGCJ-UHFFFAOYSA-N 297.398 3.858 30 40 CHEB O=[N+]([O-])c1ccc(/C=N/Nc2cccc(C(F)(F)F)c2)o1 5504659 DXRTVRQPHXUTGV-FRKPEAEDSA-N 299.208 3.653 30 40 CHEB O=C1/C(=C/NCc2ccccc2)Sc2ccccc21 100435990 TZMYUXSHUGPCAC-PTNGSMBKSA-N 267.353 3.606 30 40 CHEB COc1cc(/C=N/c2cc(C)ccc2C)ccc1O 100004211 BZTDQYJCKYTHMO-LICLKQGHSA-N 255.317 3.768 30 40 CHEB Cc1cc(N/C=C/C(=O)c2ccc3c(c2)OCO3)ccc1F 44842767 GPEXNBKTDXJQNA-VOTSOKGWSA-N 299.301 3.671 30 40 CHEB N#CCCn1c(COc2ccccc2)nc2ccccc21 14287737 QFRIZLSKIBMQJK-UHFFFAOYSA-N 277.327 3.529 30 40 CHEB Cc1nc(C#N)c(NCc2cccc3ccccc23)o1 526052317 XYDHIKKXRKPXDV-UHFFFAOYSA-N 263.300 3.620 30 40 CHEB O=C(/C=C/Nc1ccc(F)c(F)c1)c1ccc(F)cc1 33474592 LIFMPPMWSRAEGZ-BQYQJAHWSA-N 277.245 3.912 30 40 CHEB CN/C(=N\c1ccc(Cl)cc1)c1cccc(OC)c1 49772143 CTHHIMJNZMMILP-UHFFFAOYSA-N 274.751 3.646 30 40 CHEB COc1cccc(CN[C@H](C)c2cccc(C#N)c2)c1F 585079867 NYASLSRCECKQQN-GFCCVEGCSA-N 284.334 3.557 30 40 CHEB CCn1c(SCCC#N)nnc1-c1ccc(Cl)cc1 9882271 HBUMXZWGMGLQBB-UHFFFAOYSA-N 292.795 3.624 30 40 CHEB CCCCCCCCCC[C@H](C)S(=O)(=O)O 78205876 RXMSRCHTOURIQX-LBPRGKRZSA-N 250.404 3.794 30 40 CHEB Cc1ccc(Cn2c(C#N)cc(N)c2CCC(C)C)cc1 225856232 GTGMFYVVAMECRD-UHFFFAOYSA-N 281.403 3.887 30 40 CHEB O=c1[nH]c2ccccc2cc1/C=N/c1ccc(Cl)cc1 3156267 SXPCDEZMVVQVBB-VCHYOVAHSA-N 282.730 3.932 30 40 CHEB C=C(C)COc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O 5764665 ANBGMESOEGNAEE-IUXPMGMMSA-N 293.322 3.653 30 40 CHEB biogenic c1cc([C@H]2CO2)ccc1Oc1ccc([C@@H]2CO2)cc1 17311730 NQNRJGLDZNCKRR-IYBDPMFKSA-N 254.285 3.622 30 40 CHEB O=C(/C=C/c1ccc(Br)cc1)c1cccnc1 5128250 QJKIFNQGWYHMFT-VMPITWQZSA-N 288.144 3.740 30 40 CHEB Cc1ccc(C2=N/C(=C\c3ccco3)C(=O)S2)cc1 4653890 MUCATGYRGKJHNC-LCYFTJDESA-N 269.325 3.649 30 40 CHEB Clc1ccc2c(N/N=C/c3cccnc3)ccnc2c1 5163803 WTCHDUNWZHYYBS-VXLYETTFSA-N 282.734 3.729 30 40 CHEB CCc1ccc(C(=O)/C=C\Nc2cccc(O)c2)cc1 17111174 HUNILBOWNWBDHL-KHPPLWFESA-N 267.328 3.763 30 40 CHEB C#CCn1c(-c2cc3ccccc3[nH]2)nc2ccccc21 6184796 YHPJILDVYNXDRF-UHFFFAOYSA-N 271.323 3.818 30 40 CHEB COc1ccc(/C=N\c2ccc(/C=C/C(=O)O)cc2)cc1 100013332 UIELBEHBZKVMEI-VSIFMREISA-N 281.311 3.544 30 40 CHEB Cc1cc(/C=N\c2ccc(N(C)C)cc2)cc(C)c1O 110185611 ODLXQLNMTJOHSE-WQRHYEAKSA-N 268.360 3.826 30 40 CHEB COc1ccccc1C(=O)/C=C/c1ccc(F)cc1 32108982 ZTSGCLKEJGWBCA-DHZHZOJOSA-N 256.276 3.730 30 40 CHEB C=CCSc1ccccc1C(=O)N[C@H](C)C(C)C 225222399 LMQMNNSPQAFAQO-GFCCVEGCSA-N 263.406 3.739 30 40 CHEB C=CCNc1nc(NCc2ccccc2)nc2ccccc12 41150844 CCVFJUWSUTYKTG-UHFFFAOYSA-N 290.370 3.840 30 40 CHEB COc1ccc(/C=C2\Cc3ccccc3C2=O)cc1 104806 VBOMEZWDBOXOKE-GXDHUFHOSA-N 250.297 3.518 30 40 CHEB CC(C)Oc1cc(C#N)cc2sc(Br)nc12 1525633395 ORQKVXWLOUYZKT-UHFFFAOYSA-N 297.177 3.718 30 40 CHEB C[C@H]1C[C@H](C)CN(/C(S)=N\C2CCCCC2)C1 8690602 QLNVTSLHVPXNKC-RYUDHWBXSA-N 254.443 3.583 30 40 CHEB O=C1C(=C(C(F)(F)Cl)C(F)(F)Cl)[C@H]2CC[C@@H]1C2 1623455 OFBNFLKOUJGNRK-CRCLSJGQSA-N 291.071 3.945 30 40 CHEB C=C(C)n1c(=O)n(Cc2ccc(C)cc2)c2ccccc21 5235795 QFBDJYPHHHJJNZ-UHFFFAOYSA-N 278.355 3.650 30 40 CHEB COc1ccc(/N=C\c2ccc(N3CCCC3)c(F)c2)cn1 409108786 YBDQLPULEIUJFM-ODLFYWEKSA-N 299.349 3.580 30 40 CHEB C=CCOc1c(C(=O)OCC)cnc2ccc(Cl)cc12 19897598 DRMKSSQZTBGXEZ-UHFFFAOYSA-N 291.734 3.630 30 40 CHEB Cc1ccccc1[C@H](C)Nc1ccc([N+](=O)[O-])c(C#N)c1 95972542 MSRNSVNXYVLGDU-LBPRGKRZSA-N 281.315 3.948 30 40 CHEB CCCCn1c(C#N)cc(N)c1Oc1cccc(OC)c1 225883792 SACRLRRMKOJYOL-UHFFFAOYSA-N 285.347 3.543 30 40 CHEB C[C@@]1(Br)C=CC(C(=O)c2ccccc2)=CC1 85483107 OXRQRBUCGDQYQH-CQSZACIVSA-N 277.161 3.909 30 40 CHEB C=CCCC(=O)Nc1ccc2c3c(cccc13)CC2 59520290 KVUAWEFNTOEXPM-UHFFFAOYSA-N 251.329 3.843 30 40 CHEB Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N 34031112 QVAUOEHPYOFAQA-UHFFFAOYSA-N 275.167 3.867 30 40 CHEB in-vitro CC(C)/N=C(/S)N1CCC(Cc2ccccc2)CC1 13684459 LCQYECZIKDKZRM-UHFFFAOYSA-N 276.449 3.635 30 40 CHEB Cc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)s1 6788918 PGSFPCJCBAQZAV-HWKANZROSA-N 272.325 3.681 30 40 CHEB Cc1ccccc1/N=C\c1ccc(O[C@@H](C)C(=O)O)cc1 408855656 FTXWGJJFAQFEBQ-FHNWIRHTSA-N 283.327 3.598 30 40 CHEB CCOc1cc(/C=N/Nc2ccc(F)cc2F)ccc1O 4919482 MJFHWIZAYQEEOU-GIJQJNRQSA-N 292.285 3.515 30 40 CHEB N#Cc1cccnc1NCCCc1nc2ccccc2s1 73109567 MMYNOFYBMKSCAX-UHFFFAOYSA-N 294.383 3.608 30 40 CHEB Cc1cccc(C(=O)n2cc(C#N)c3ccccc32)c1 49848288 XVWLGTVOEGRKAH-UHFFFAOYSA-N 260.296 3.510 30 40 CHEB CCCOCC(F)(F)C(F)(F)C(F)(F)C(F)F 196154972 FOPUHMWZMXJAIP-UHFFFAOYSA-N 274.151 3.584 30 40 CHEB Cc1cc(Cl)ccc1NCC(=O)Nc1cccc(C#N)c1 15290265 GDPYXKXWLCBKJA-UHFFFAOYSA-N 299.761 3.571 30 40 CHEB O=C(/C=C\c1ccc(Br)cc1)c1ccco1 33378799 FLNKMHRHZKBOHW-YVMONPNESA-N 277.117 3.938 30 40 CHEB C=C(C)CCc1cc(OC)ccc1Br 43502369 BLFJNQIOBSAMHW-UHFFFAOYSA-N 255.155 3.966 30 40 CHEB COc1ccccc1/C=C\C(=O)/C=C\c1ccccc1OC 4974444 RCZMPCUUTSDNAJ-XSYHWHKQSA-N 294.350 4.000 30 40 CHEB C=CCOc1ccc(C(=O)Oc2ccc(F)cc2)cc1 2049225 TWGJFOPCEXPJBX-UHFFFAOYSA-N 272.275 3.610 30 40 CHEB O/C(CN1CCCCC1)=N\c1nc2ccc(F)cc2s1 49691368 ANASGDHAROWOGL-UHFFFAOYSA-N 293.367 3.509 30 40 CHEB N#Cc1ccc(OC(=O)c2cccc(-n3cccc3)c2)cc1 6831623 RIXZEAJEPVMWTC-UHFFFAOYSA-N 288.306 3.568 30 40 CHEB C=CCNC(=O)c1ccc(Oc2ccc(F)cc2)cc1 16180998 LAPHKCJAAORRKK-UHFFFAOYSA-N 271.291 3.534 30 40 CHEB C=CCNC(=S)Nc1ccc(Nc2cccc(C)c2)nc1 223920903 NDYOGGZCRRUTRS-UHFFFAOYSA-N 298.415 3.606 30 40 CHEB CC(C)c1nc([C@@H](C)Nc2ccc(C#N)nc2)cs1 81003444 CCDXIKTVPSNQTA-SNVBAGLBSA-N 272.377 3.706 30 40 CHEB CCc1ccc(N/N=C2\C(=O)Nc3ccc(CC)cc32)cc1 223727014 LFFQNPAMSXXEEP-UHFFFAOYSA-N 293.370 3.580 30 40 CHEB O=[N+]([O-])c1cc(/C=N/c2cccc(O)c2)ccc1Cl 3195694 LKCNLSCFGKCRAH-OVCLIPMQSA-N 276.679 3.704 30 40 CHEB Oc1ccccc1/C=N\N=C\c1ccc(Cl)s1 16919651 WIHDQFSDRGDNHJ-UFSWOOAPSA-N 264.737 3.560 30 40 CHEB N#Cc1cnc2ccc(Cl)cc2c1NCc1ccccn1 76041979 HLCQDBDRUJXMEC-UHFFFAOYSA-N 294.745 3.767 30 40 CHEB C[C@@H](N/C=C/C(=O)c1ccccc1)c1ccccc1 409054547 BOXQNMAMFZZBBL-XTZCOPOCSA-N 251.329 3.734 30 40 CHEB N#Cc1cc(N)ccc1N1CCC(Cc2ccccc2)CC1 20135160 QAUPKNNSMRYYTE-UHFFFAOYSA-N 291.398 3.600 30 40 CHEB O=C(/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)NO 226290708 LMHXDXAKLMQKOF-ZZXKWVIFSA-N 298.125 3.772 30 40 CHEB N#CC1(c2ccc(NC(=O)c3cccs3)cc2)CC1 222955596 XEFQOIOVMIXZAY-UHFFFAOYSA-N 268.341 3.556 30 40 CHEB Cc1ccccc1C1CCN(C[C@@H](C#N)CCC#N)CC1 96405773 IVUXFFNPABSSGL-MRXNPFEDSA-N 281.403 3.618 30 40 CHEB CC1=CC(=O)C(C(C)C)=C/C1=N\c1ccc(N(C)C)cc1 18063123 NNPSEFLNKHZFLK-HTXNQAPBSA-N 282.387 3.937 30 40 CHEB CCCCCCOc1ccc(/C(C)=N/O)c(O)c1 5418183 JIKHZDYOCIZVJX-RVDMUPIBSA-N 251.326 3.550 30 40 CHEB Cn1c(N/N=C/c2cccc(Cl)c2)nc2ccccc21 7343377 SXTRVRQMHCNYSP-LICLKQGHSA-N 284.750 3.673 30 40 CHEB CC1=C2c3c(C)ccc4ccc(C)c(c34)[C@@]2(O)[C@H](C)C1=O 1654062 BBRNUTRKWSLVBB-BLVKFPJESA-N 278.351 3.650 30 40 CHEB CCN(c1ccc(Nc2ccc(C#N)cn2)cc1)C(C)C 30539296 HQHWBZRYNQRERH-UHFFFAOYSA-N 280.375 3.932 30 40 CHEB CCn1c(/N=C/c2ccccc2O)nc2ccccc21 101028960 OXVSOZCLALACOR-GZTJUZNOSA-N 265.316 3.512 30 40 CHEB N#C[C@H]1Sc2ccccc2N1C(=O)OCc1ccccc1 1611456 GLVZJFWLGMDNRY-OAHLLOKOSA-N 296.351 3.785 30 40 CHEB COc1ccc2c(c1)[C@]1(C)CCC(=O)C(C)=C1CC2 1704948 DUTHEHGODNUBTO-QGZVFWFLSA-N 256.345 3.579 30 40 CHEB O[C@@H]1[C@H]2CCC[C@@H]1[C@@]13CCCC[C@@]1(O3)[C@@H]2c1ccccc1 4026208 DNEOQBWZOLXNQO-DTXAGUPXSA-N 284.399 3.643 30 40 CHEB N#Cc1ncc(C(F)(F)F)cc1Nc1ccc(F)cc1 1391422 JMMCSTYJUNBTDD-UHFFFAOYSA-N 281.212 3.855 30 40 CHEB Cc1ccc(C2=NN/C(=N\c3ccc(F)cc3)SC2)cc1 5866275 YAIWJNKNIDSWCJ-UHFFFAOYSA-N 299.374 3.862 30 40 CHEB CCCCNc1c(C#N)cnc2cc(Cl)ccc12 31614148 WCOSQQOERDYONH-UHFFFAOYSA-N 259.740 3.972 30 40 CHEB COc1ccc(/N=C/c2c(Cl)nc3sccn23)cc1 100926025 PECJXRYAMJRJBM-OVCLIPMQSA-N 291.763 3.808 30 40 CHEB CCc1ccc(CNC(=O)Nc2ccc(C#N)cc2)s1 45956177 FHSWWTFIZRAXEA-UHFFFAOYSA-N 285.372 3.504 30 40 CHEB CCCCCCCCCCCC(=O)O[C@@H](C)CO 104040052 SVWZGNLBKFWCMV-AWEZNQCLSA-N 258.402 3.831 30 40 CHEB CCCCOC(=O)Nc1sc2c(c1C#N)CCCC2 1770701 RMPQUEKHKIZTSX-UHFFFAOYSA-N 278.377 3.847 30 40 CHEB CN(C)[C@H](CNc1cccc(Cl)c1C#N)c1ccccc1 8755636 NOSDLKWRKSUDEK-QGZVFWFLSA-N 299.805 3.926 30 40 CHEB CCCCNc1nc(CC)c2c(c1C#N)CCCC2 19708325 AFUUGKRJZCNTAF-UHFFFAOYSA-N 257.381 3.606 30 40 CHEB COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)/C(=N\N)CC[C@@H]12 138729489 SOXXAISJFSZAOS-IVOIWPBFSA-N 298.430 3.866 30 40 CHEB C=C(/C=C/[C@@H](CCC(C)=O)C(C)C)CCC(=O)O 952844769 YHPXMAOELHYYDQ-GPAKFWEMSA-N 252.354 3.605 30 40 CHEB biogenic,in-vitro CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCCCC2 4611900 VRONPAOLJQIZPK-UHFFFAOYSA-N 276.405 3.873 30 40 CHEB N#Cc1cccc(NC(=O)CCC2CCCCC2)c1 7265579 WPLBWYSTJQYODB-UHFFFAOYSA-N 256.349 3.857 30 40 CHEB CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#N)CC[C@@H]21 5903206 OCCKPAXCEIDZSF-DUVNUKRYSA-N 257.333 3.608 30 40 CHEB biogenic C[C@H]1CCc2c(C#N)c(N)c(C#N)c(-c3ccccc3)c2C1 16609376 OJIODUHVFFXKQI-LBPRGKRZSA-N 287.366 3.804 30 40 CHEB COc1ccc2c(c1)N(C)C(=CC=C1C=CC=CC1=O)S2 1857622199 LRQQEHRWDQFMIG-UHFFFAOYSA-N 297.379 3.700 30 40 CHEB Cc1ccccc1N/N=C(\C#N)C(=O)c1ccccc1Cl 103743936 FTWKHOHJRRYQRY-HMMYKYKNSA-N 297.745 3.823 30 40 CHEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H]1c1ccsc1 48231257 DVXRFEMHTMSHKQ-CQSZACIVSA-N 299.355 3.869 30 40 CHEB C[C@@H](O)c1cccc(N/C=C/C(=O)c2ccc(F)cc2)c1 409062073 MZBBESPNMXSNTF-BZYZDCJZSA-N 285.318 3.688 30 40 CHEB CCn1c(C)cc(/C=N\c2ccc3c(c2)OCO3)c1C 409066433 OSDUICJGERYAPI-MFOYZWKCSA-N 270.332 3.604 30 40 CHEB C=C(C)[C@H](CC(=O)N(C)Cc1ccccc1Cl)OCC 535906514 RSKXYYUQIODCGF-HNNXBMFYSA-N 295.810 3.670 30 40 CHEB CC[C@@H](C)n1c(C#N)cc(N)c1Oc1ccc(F)cc1 225882728 BHYMTBQUFNMDCK-SNVBAGLBSA-N 273.311 3.844 30 40 CHEB O=C(/C=C\c1ccc(O)cc1)c1ccccc1Cl 33376714 FDGQCKIOOCJPLO-YFHOEESVSA-N 258.704 3.942 30 40 CHEB C/C(=N\N=C(/N)SCc1ccccc1)C(C)(C)C 13154486 WUUQPEQWWIDBNG-LFIBNONCSA-N 263.410 3.657 30 40 CHEB Cc1ccc(C2=C/C(=N/Nc3ccccc3)C(=O)O2)cc1C 15219695 VDADOFHNXXWCPJ-SILNSSARSA-N 292.338 3.669 30 40 CHEB C[C@H](NCCCC#N)c1ccc(Cl)cc1Cl 20050062 FHNCOMGESHBWHJ-VIFPVBQESA-N 257.164 3.948 30 40 CHEB Cc1nnc(N[C@@H](c2ccccc2)C2CC2)c(C#N)c1C 29441019 WEBGLUSWEIJLMT-INIZCTEOSA-N 278.359 3.528 30 40 CHEB Cc1sc(/N=C/c2ccccc2OCC#N)c(C#N)c1C 408813366 QSKHAUZMCDYIDG-VXLYETTFSA-N 295.367 3.890 30 40 CHEB Cc1ccc(/C=N/c2ccc(C)c([N+](=O)[O-])c2)cc1 5277287 WRSKGENFDRJWTP-MHWRWJLKSA-N 254.289 3.962 30 40 CHEB C[C@H](SCC(=O)Nc1ccccc1C#N)c1ccccc1 6313941 BYIRIMOWSIJXHY-ZDUSSCGKSA-N 296.395 3.991 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1O 6840526 VCXKSLUELZEWRM-WEVVVXLNSA-N 268.312 3.605 30 40 CHEB C=CCNC(=O)N(CC(C)C)[C@@H](CC)c1ccccc1 84734638 LCPLKUVETJLTAP-INIZCTEOSA-N 274.408 3.991 30 40 CHEB CCC(CC)CN(CCC#N)C(=O)Cc1ccc(F)cc1 75583914 KLTWVKBZETTZMP-UHFFFAOYSA-N 290.382 3.547 30 40 CHEB COc1ccc(C(=O)/C=C/N[C@H](C)c2ccccc2)cc1 409058929 ZSOKXOQGINXJPL-XTZCOPOCSA-N 281.355 3.742 30 40 CHEB C[C@H](NCCCC#N)c1ccccc1C(F)(F)F 96492070 ONBPKYDODRLPLH-JTQLQIEISA-N 256.271 3.660 30 40 CHEB CCCCCCCCNC(=O)[C@H]1C[C@H]2CC[C@@H]1C2 97941753 VRXPEUSEHLITSD-ZNMIVQPWSA-N 251.414 3.899 30 40 CHEB CC(=O)/C(=C\Nc1ccccc1)Cc1ccccc1 13404381 DQBARYIJFARZTR-SSZFMOIBSA-N 251.329 3.814 30 40 CHEB N#CC1(c2ccccc2)CCN(CCc2ccccc2)CC1 40431138 TUHMNJVZZYVPGP-UHFFFAOYSA-N 290.410 3.786 30 40 CHEB C#CCOc1cccc(CNc2ccccc2Cl)c1 6295437 ZYWXLVDWWSEMNB-UHFFFAOYSA-N 271.747 3.964 30 40 CHEB CCSc1nnc(SCc2ccccc2C#N)s1 9498935 GMDHUFJRQSBCST-UHFFFAOYSA-N 293.442 3.814 30 40 CHEB C#Cc1cccc(NC(=O)N(CC=C)C2CCCC2)c1 75104739 XRBZVBPSAMDFLO-UHFFFAOYSA-N 268.360 3.630 30 40 CHEB Cc1cc(/N=C/c2cc([N+](=O)[O-])c3ccccc3c2O)no1 38163507 KVHUPSGYXSNKQZ-LZYBPNLTSA-N 297.270 3.501 30 40 CHEB FC(F)(F)C(Cl)(C(F)(F)F)C(F)(F)F 95671209 SHPWBDPPMAFZLV-UHFFFAOYSA-N 254.479 3.651 30 40 CHEB C/N=C(/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)N(C)C 5379811 LFICRLFDGQSBDF-MNDPQUGUSA-N 290.451 3.925 30 40 CHEB N#Cc1ccc(N2[C@H]3CC[C@H]2CC(=C2CCC2)C3)nc1 1776001642 DSJPFCWHIQMDLK-HOTGVXAUSA-N 265.360 3.565 30 40 CHEB COc1cc(C(=O)/C=C/c2ccccc2)cc(F)c1F 575358067 HUISPOHVYVXZER-BQYQJAHWSA-N 274.266 3.870 30 40 CHEB COC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 2752855 KBXUSWAHZUYCAW-SECBINFHSA-N 292.404 3.949 30 40 CHEB C[C@H]1Cc2ccccc2N1Cc1cc(C#N)ccc1F 11192956 XQWISZUGAHYVAI-LBPRGKRZSA-N 266.319 3.649 30 40 CHEB C=CCNCCCCOc1cc(Cl)ccc1Cl 4568380 JTRYYIRRHVWQQY-UHFFFAOYSA-N 274.191 3.928 30 40 CHEB N#Cc1cc(C(=O)/C=C/c2ccccc2)ccc1F 575361961 VPHZUTOVCBYZAA-RMKNXTFCSA-N 251.260 3.593 30 40 CHEB CC1(C)[C@]2(C(=O)O)CC[C@]1(C)/C(=N/Nc1ccccc1)C2 100745907 IQOTWUCLAKEYNN-FUEBIDMXSA-N 286.375 3.756 30 40 CHEB N#Cc1ccc(C(=O)OCc2ccc(F)cc2Cl)cc1 10807648 LTQGNOPKBFBGMV-UHFFFAOYSA-N 289.693 3.708 30 40 CHEB N#Cc1ccc(CSc2ncnc3sccc23)cc1 3556123 KZMBCLQNXFPYSN-UHFFFAOYSA-N 283.381 3.855 30 40 CHEB CCCCCCCCCCCC(=O)N1CCC[C@@H]1C(=O)O 28538037 AJWFQCNUNFFTHX-OAHLLOKOSA-N 297.439 3.983 30 40 CHEB N#Cc1ccsc1NC(=O)c1cccc(C(F)(F)F)c1 4330546 USHDGSRSUIPFJJ-UHFFFAOYSA-N 296.273 3.891 30 40 CHEB N#Cc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 20027645 JDWCPIDBGNSTTA-UHFFFAOYSA-N 298.301 3.512 30 40 CHEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)c1c[nH]c2ccccc12 5868203 CDLLUNYTAKRBNX-GFCCVEGCSA-N 290.322 3.690 30 40 CHEB COc1ccc(/C=N/Nc2ccc(Cl)cc2)c(OC)c1 4929269 JGVMRIKIIDUQNM-LICLKQGHSA-N 290.750 3.803 30 40 CHEB N#Cc1ccccc1NC(=O)[C@H]1CCC[C@@H](C(F)(F)F)C1 71795755 GYLVGAPYYLAQIK-CMPLNLGQSA-N 296.292 3.865 30 40 CHEB N#CCc1ccc(NCc2cc(-c3ccccc3)[nH]n2)cc1 97115669 GDZNSHXGJAZODA-UHFFFAOYSA-N 288.354 3.755 30 40 CHEB Cn1ncc2c1CC/C(=C/c1csc3ccccc13)C2=O 98042601 NWAXNKHBFOONOE-FLIBITNWSA-N 294.379 3.847 30 40 CHEB N#CCCSc1ccccc1NC(=O)[C@H]1CC=CCC1 95953507 UNCFRECFIKUZJD-ZDUSSCGKSA-N 286.400 3.987 30 40 CHEB C#CCOc1ccc(Cl)cc1CNc1ccccc1 409117167 KXNPYAJVMIMVMM-UHFFFAOYSA-N 271.747 3.964 30 40 CHEB C#CCOc1ccc(CNc2ccc(C)c(C)c2)cc1 409128269 FCLDTOPKABFNGH-UHFFFAOYSA-N 265.356 3.928 30 40 CHEB Cc1cc(C#N)c(C)n1-c1ccc(Br)cc1F 223707592 RCOXYKXMWYGEPN-UHFFFAOYSA-N 293.139 3.867 30 40 CHEB Cc1ccc(NC(=O)N(CCC#N)[C@@H](C)C2CC2)cc1 72305970 NFNHYBYLZFQLIF-ZDUSSCGKSA-N 271.364 3.541 30 40 CHEB CCOc1ccc(/N=C/c2ccc(O)c(OCC)c2)cc1 100242780 ATTIHJINTHZSBH-LDADJPATSA-N 285.343 3.940 30 40 CHEB CCC(=O)Nc1cccc(NCc2ccccc2C#N)c1C 26794732 ZXDLVDDKVSSZRV-UHFFFAOYSA-N 293.370 3.827 30 40 CHEB C=CCOc1ccc(C(=O)N(C)CC2CCCC2)cc1 64089260 AEIXUEBRETVENL-UHFFFAOYSA-N 273.376 3.514 30 40 CHEB Cc1ccc2c(c1)S[C@H](C(=O)Nc1cccc(C#N)c1)C2 8708201 DZNHMIMAZXSXRV-INIZCTEOSA-N 294.379 3.522 30 40 CHEB C=CCc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1O 408912490 HBBKDBBYYJKOIN-UHFFFAOYSA-N 290.318 3.583 30 40 CHEB C=CCSCC(=O)O[C@@H](CC(C)C)c1ccccn1 89821046 VGGWVJMEBQDTJP-AWEZNQCLSA-N 279.405 3.631 30 40 CHEB COc1cc(C#N)ccc1Oc1nc2ccccc2o1 44974417 KPHNSRKWJBUERX-UHFFFAOYSA-N 266.256 3.500 30 40 CHEB CCCC[C@H](O)C#Cc1cc(Cl)cc(Cl)c1 95632938 YXKIXTHUOYOVNY-ZDUSSCGKSA-N 257.160 3.896 30 40 CHEB COc1ccc(C(=O)/C=C/c2ccc(C)s2)cc1 5364079 GLZFCMVJHZHWBH-MDZDMXLPSA-N 258.342 3.961 30 40 CHEB N#CCOc1ccccc1/C=C1\Sc2ccccc2C1=O 2766362 LWPQMDATJLNFRS-WJDWOHSUSA-N 293.347 3.918 30 40 CHEB C/C(=N\Nc1ccccc1)c1coc2ccc(O)cc12 4746128 NUTCQWQNIPYEHR-GZTJUZNOSA-N 266.300 3.975 30 40 CHEB COC(=O)c1ccccc1/N=C/c1cc(Cl)ccc1O 16978544 URJYPMDUSRVBJY-RQZCQDPDSA-N 289.718 3.583 30 40 CHEB Cc1ccncc1C1=CCN(Cc2ccccc2C#N)CC1 95462495 DJYRWKBXBOPVLY-UHFFFAOYSA-N 289.382 3.551 30 40 CHEB COC(=O)COc1ccc(/C=N\c2ccc(C)c(C)c2)cc1 408815982 QNYDJQAUDYDAMC-ODLFYWEKSA-N 297.354 3.606 30 40 CHEB CCOc1cc(Br)cc(C#N)c1OCC(C)C 225290673 MLRRFXDULHLOED-UHFFFAOYSA-N 298.180 3.754 30 40 CHEB CCOc1ccc(/N=C\c2ccccc2OCC#N)cc1 5906803 XLELWIPTCSPJLJ-UYRXBGFRSA-N 280.327 3.738 30 40 CHEB N#Cc1cccnc1NCC1(N2CCCCC2)CCCCC1 25777818 RPWOYSRIIXBIIR-UHFFFAOYSA-N 298.434 3.554 30 40 CHEB CCc1ccc(Nc2nc(C)cc(C)c2C#N)cc1 337342 DYRZGLXBCVTIEG-UHFFFAOYSA-N 251.333 3.876 30 40 CHEB CCCCCCCCCCC[N+]1([O-])CCOCC1 1565883 SBEUNSRKBYTYMS-UHFFFAOYSA-N 257.418 3.862 30 40 CHEB C#CCOc1cccc(CNc2ccc(Cl)cc2)c1 6295436 XOQMHFRIQVTOPC-UHFFFAOYSA-N 271.747 3.964 30 40 CHEB C[C@H](C#N)OC(=O)c1ccccc1Oc1ccccc1 3310706 AIEVWABUQZNAGA-GFCCVEGCSA-N 267.284 3.548 30 40 CHEB CCCCCC[C@H]1N[C@@H](C=O)Cc2c1[nH]c1ccccc21 35877706 GDSXNVOMSMPSPS-CXAGYDPISA-N 284.403 3.893 30 40 CHEB biogenic Cc1cccc(C(=O)OCc2ccc(C#N)cc2)c1C 3452001 DCFCESGSQZLISH-UHFFFAOYSA-N 265.312 3.532 30 40 CHEB C#CCSc1nc(-c2ccccc2)c2nc(C)sc2n1 35682642 MAKWAGIEKZLKRA-UHFFFAOYSA-N 297.408 3.787 30 40 CHEB CCCCO/C=C/C(=O)c1ccc(SC)cc1 96308287 ZPMWRQNNBUUHIZ-PKNBQFBNSA-N 250.363 3.922 30 40 CHEB N#Cc1cc(C=O)ccc1OC[C@H]1C[C@H]1c1ccccc1 575423158 KPOQTOFAWPNLPX-SJORKVTESA-N 277.323 3.553 30 40 CHEB CC(C)(CCC#N)CN[C@@H]1CCOc2ccc(F)cc21 189584195 JJOFEWQMKJDPIQ-CQSZACIVSA-N 276.355 3.569 30 40 CHEB CN(C)/C=N/c1cc(Cl)c(Cl)cc1Cl 1569051 MXQYUCOAWYQQEB-WLRTZDKTSA-N 251.544 3.868 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2c1cc(C#N)c2ccccc2n1 596527679 JXHBXEBHUVLMSS-GASCZTMLSA-N 275.355 3.794 30 40 CHEB Clc1nc2sccn2c1/C=N/Cc1ccccc1 100334777 YZPNDUQZPUDZGE-OQLLNIDSSA-N 275.764 3.668 30 40 CHEB N#Cc1c(/N=C/c2ccc([N+](=O)[O-])cc2)sc2c1CCC2 58427 QPNRNNJVFCYBMC-RQZCQDPDSA-N 297.339 3.767 30 40 CHEB N#Cc1ccccc1C(=O)CCc1cc(F)c(F)c(F)c1 2517842 DQVNIZCFKWOSKB-UHFFFAOYSA-N 289.256 3.791 30 40 CHEB C=CCNc1nc(Cl)nc(NCCCCCCCC)n1 3099668 CCGCZTNRMPCOPM-UHFFFAOYSA-N 297.834 3.895 30 40 CHEB C[C@@H](/C=N/Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 4695826 KPKLTYVCSMKXQN-JASJWYONSA-N 269.304 3.796 30 40 CHEB Cc1cc(OCC#N)c2c(-c3ccccc3)cc(=O)oc2c1 4747515 DAKBUYLQSJEOEX-UHFFFAOYSA-N 291.306 3.671 30 40 CHEB CN(C)CC[C@](C#N)(c1ccccc1)C1CCCCC1 6437089 AUGUQGGQAICRTG-SFHVURJKSA-N 270.420 3.980 30 40 CHEB C=CCNc1nc(-c2ccc3c(c2)CCC3)cs1 7843331 PRJJCKFRUBFMJZ-UHFFFAOYSA-N 256.374 3.897 30 40 CHEB N#Cc1ccc(N[C@@H](c2ccccc2)c2ccccn2)nc1 12740672 YXOUWIQPXHKFQH-SFHVURJKSA-N 286.338 3.550 30 40 CHEB N#Cc1cccc(C(=O)N2CCCSc3ccccc32)c1 12921200 FHEBELQMMHUAST-UHFFFAOYSA-N 294.379 3.701 30 40 CHEB CC(=O)Nc1ccc(/C(C)=N/OCc2cccc(C)c2)cc1 14398429 VQZUDTRRORUADH-XSFVSMFZSA-N 296.370 3.894 30 40 CHEB FC(F)(F)c1cc(OC[C@H]2CO2)cc(C(F)(F)F)c1 15442398 FIRBTVAORLGVAX-VIFPVBQESA-N 286.171 3.502 30 40 CHEB N#Cc1ccc(F)c(CNC2CCCCCCC2)c1 20046433 LQUBTQNHFXEPDZ-UHFFFAOYSA-N 260.356 3.900 30 40 CHEB N#Cc1cccnc1NCCNc1cccc2ccccc12 22797205 WCYBPVDKSGOYIL-UHFFFAOYSA-N 288.354 3.630 30 40 CHEB CCCC[C@H](/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)O 100366636 RRUIXALRRZOOAM-GERVUAIDSA-N 278.392 3.829 30 40 CHEB O[C@@H]1[C@H]2CCC[C@H]1[C@]13CCCC[C@]1(O3)[C@H]2c1ccccc1 252693516 DNEOQBWZOLXNQO-FYFSBDKLSA-N 284.399 3.643 30 40 CHEB biogenic CCCc1cnc(S)c(C#N)c1-c1ccccc1 1889116989 WVZOTFNACBILDB-UHFFFAOYSA-N 254.358 3.861 30 40 CHEB N#Cc1cccc(NC(=O)Cc2c(F)cccc2Cl)c1 2621156 QSGRGLQMUSPQIA-UHFFFAOYSA-N 288.709 3.532 30 40 CHEB C=CC[N+]1(CC#Cc2ccc(Cl)cc2)CCCCC1 2345532 QVGGPPVVTVQBHF-UHFFFAOYSA-N 274.815 3.878 30 40 CHEB CC(=O)c1ccc(/N=C/c2ccc(N3CCCC3)o2)cc1 59138599 KUXCNHCJCGJBDW-LDADJPATSA-N 282.343 3.833 30 40 CHEB Cc1ccccc1NC(=O)/C=C/c1ccc(C#N)cc1 10216147 BJRVBIBDSNKDTI-ZHACJKMWSA-N 262.312 3.519 30 40 CHEB C/C(=N\Nc1ccc(F)cc1F)c1cccs1 4922701 KZHKTDMMHHLVCE-OVCLIPMQSA-N 252.289 3.862 30 40 CHEB N#Cc1ccc(NC(=O)C2C3CC4CC(C3)CC2C4)cc1 32727000 PFANBYVHWXKCRA-UHFFFAOYSA-N 280.371 3.569 30 40 CHEB Oc1ccc(/N=C/c2ccc(N3CCCC3)cc2)cc1 197795127 WCALDDRGSRXPKT-QGOAFFKASA-N 266.344 3.743 30 40 CHEB Cc1ccnc(S/C=C/C(=O)c2ccc(Cl)cc2)n1 174414 BDUCKBGQQROZPZ-VQHVLOKHSA-N 290.775 3.927 30 40 CHEB CCOC(=O)[C@@]12CC=C[C@@H](CCC1)/C2=N\Nc1ccccc1 5030095 OHLMIAORJFYYLA-NRNZTOQDSA-N 298.386 3.764 30 40 CHEB Cc1cccc(/N=C2\NC(=O)/C(=C\c3ccccc3)S2)c1 5218565 VDSPJSZKQFMWHK-RVDMUPIBSA-N 294.379 3.887 30 40 CHEB O=C1C=C(N2CCCCC2)C(=O)c2cc3ccccc3cc21 552966 YXJAULBYDJKCPK-UHFFFAOYSA-N 291.350 3.589 30 40 CHEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=N\Cc1ccccc1 100931973 SPBAMFJNRQAYJR-YUIKVHKISA-N 255.361 3.653 30 40 CHEB COc1ccc(/C=C2/Cc3ccccc3C2=O)cc1 12368764 VBOMEZWDBOXOKE-UVTDQMKNSA-N 250.297 3.518 30 40 CHEB Cc1cccnc1/N=C\c1c(O)ccc2ccccc12 101206742 KVJQPVPRIHFWLW-ODLFYWEKSA-N 262.312 3.999 30 40 CHEB O[C@@H]1[C@@H]2CCC[C@@H]1[C@@H](c1ccccc1)[C@]13CCCC[C@@]21O3 102805801 DNEOQBWZOLXNQO-JWXAEQQXSA-N 284.399 3.643 30 40 CHEB Fc1ccccc1/N=C1\NN=C(c2ccccc2)CS1 5156912 QTUKEQREUWREAO-UHFFFAOYSA-N 285.347 3.554 30 40 CHEB CC(C)C(=O)Nc1sc2c(c1C#N)CCCCCC2 5906058 ZKFNKNFIQRGCRB-UHFFFAOYSA-N 276.405 3.873 30 40 CHEB C/C(=C/NCc1ccccc1)C(=O)c1ccccc1 24717413 DWDSTCRKRYMWES-OWBHPGMISA-N 251.329 3.563 30 40 CHEB COc1cc(C)c(/C=N/c2ccc(F)cc2)cc1OC 408548834 LXDAFHOHHNAKNE-VCHYOVAHSA-N 273.307 3.902 30 40 CHEB CC1=C(C)CN(CCc2c[nH]c3ccccc23)[C@@H](C#N)C1 31960341 WFYZAGHXYAWVAU-MRXNPFEDSA-N 279.387 3.645 30 40 CHEB CC(C)(C)S[C@@]1(C#N)C[C@]1(C#N)SC(C)(C)C 3852292 VJXONMVWAPFJSM-CHWSQXEVSA-N 268.451 3.978 30 40 CHEB biogenic N#Cc1ccc(N[C@H](CCO)c2cccs2)cc1Cl 77236045 NADSZJXQXLTNDQ-CYBMUJFWSA-N 292.791 3.809 30 40 CHEB Cc1cc(C)cc(C#C[C@@](C)(O)c2ccccc2)c1 95633059 NIEFURDTRNZEIV-GOSISDBHSA-N 250.341 3.563 30 40 CHEB C=CCCC(=O)c1ccc(Br)c(F)c1 168418569 HHEARNCFCRXHHS-UHFFFAOYSA-N 257.102 3.737 30 40 CHEB CCOc1cccc(/C=N/c2cc(C)ccc2F)c1O 5288291 ZCMRJLAYVMQXLM-VCHYOVAHSA-N 273.307 3.989 30 40 CHEB COc1ccc(/C=C\C(=O)c2cc(Cl)ccc2O)cc1 4532314 WGKASIDCKLLXKI-YWEYNIOJSA-N 288.730 3.950 30 40 CHEB N#Cc1cc2ccccc2nc1N1CCc2sccc2C1 70218053 HCTRGIVQPIWFBD-UHFFFAOYSA-N 291.379 3.731 30 40 CHEB CN(C)c1ccc(/C=C\C(=O)Cc2ccccc2)cc1 5121184 RXLZFBYRJAVAHZ-RAXLEYEMSA-N 265.356 3.578 30 40 CHEB Cc1ccc(C(=O)Nc2ccc(C#N)c(Cl)c2)cc1 5745493 HCTLZZCSIXDRFK-UHFFFAOYSA-N 270.719 3.772 30 40 CHEB O=C(/C=C\c1c[nH]c2ccccc12)c1ccccc1O 5767134 BNYXDAPVMGMJTA-KTKRTIGZSA-N 263.296 3.770 30 40 CHEB C[C@@H](C#N)Sc1nnc(C23CC4CC(CC(C4)C2)C3)o1 8411276 PYSIFXQRKWDRFM-RXOVYUGGSA-N 289.404 3.542 30 40 CHEB C[C@H](NC(=O)/C=C/c1ccccc1C#N)c1cccs1 12598712 VMDQLMNUNPLGCP-BCPZQOPPSA-N 282.368 3.510 30 40 CHEB C=CC[C@@]1(Nc2ccccc2)C[C@@H](C)N(C)C[C@@H]1C 13617791 VNEVZWHHGRSVRH-ZMSDIMECSA-N 258.409 3.774 30 40 CHEB Cc1sc(NC(=O)N2CCC(C)CC2)c(C#N)c1C 24563066 FNUJXPOEWDIYKK-UHFFFAOYSA-N 277.393 3.500 30 40 CHEB N#Cc1ccccc1CSCc1ccccc1C#N 58238788 KBJGLXJTBTZAJN-UHFFFAOYSA-N 264.353 3.863 30 40 CHEB CCc1csc(N[C@H](C)c2ccc(C#N)cc2)n1 61894462 XVBXAULZZZSIRJ-SNVBAGLBSA-N 257.362 3.750 30 40 CHEB Cc1ccsc1C(=O)Nc1cc(C#N)cn1C(C)(C)C 78665192 LHOBCZDPDFGLSO-UHFFFAOYSA-N 287.388 3.737 30 40 CHEB C=C(Cl)Cc1cccc(O[C@H]2CCCCO2)c1 85650723 SDUTVBYMKAVKOU-AWEZNQCLSA-N 252.741 3.887 30 40 CHEB O=C1CS/C(=N\C2CCCCC2)N1C1CCCCC1 100218106 HULNKTMQNNFIGX-NXVVXOECSA-N 280.437 3.583 30 40 CHEB COc1ccc(/C=N/c2cccc(Cl)c2)cc1C(=O)O 100287219 ZGOXEVDBOXKCDZ-RQZCQDPDSA-N 289.718 3.797 30 40 CHEB C=CCc1cc(C(=O)O)cc(OC)c1OCc1ccccc1 216882873 PIXYOPTURHZNSC-UHFFFAOYSA-N 298.338 3.701 30 40 CHEB C#CCOc1cccc(CNc2ccc(C)cc2)c1 409112254 FOCHWMBYARNYJI-UHFFFAOYSA-N 251.329 3.619 30 40 CHEB CC(C)(C)OC(=O)n1ccc2cc(C3(C#N)CC3)ccc21 575629327 QIPXGHRCIFYHDP-UHFFFAOYSA-N 282.343 3.980 30 40 CHEB Cc1ccccc1/C=N/NCc1ccccc1Cl 8811734 RWEHKOSYXACQNP-LICLKQGHSA-N 258.752 3.772 30 40 CHEB COc1cccc([C@@H]2CCCN2Cc2ccc(C#N)cc2)c1 10225760 LPKNSXFPJKLPFZ-IBGZPJMESA-N 292.382 3.904 30 40 CHEB Cn1cc(/C=N/OCc2ccccc2C#N)c2ccccc21 408592210 LRGPHIDSMPSZPC-RGVLZGJSSA-N 289.338 3.601 30 40 CHEB C[C@@H](Cc1cccc(Cl)c1)NC(=O)c1cccc(C#N)c1 36397429 BWQPIQJAOUICRF-LBPRGKRZSA-N 298.773 3.573 30 40 CHEB N#CCCSc1nc(-c2ccco2)nc2ccccc12 12931498 RGOFYMIDOAVTPE-UHFFFAOYSA-N 281.340 3.896 30 40 CHEB O=C(/C=C/c1ccccc1OC(F)F)c1ccc(O)cc1 5128086 LTRTUNXINRJKRW-JXMROGBWSA-N 290.265 3.890 30 40 CHEB C=C(C)COc1cc2oc(=O)c3c(c2cc1Cl)CCC3 4387716 GGRJMKZBDFXYTJ-UHFFFAOYSA-N 290.746 3.890 30 40 CHEB Cc1cc(C2=NNC3=C(C2)C(=O)C[C@@H](C)C3)ccc1Cl 5362050 BGAHDUVMRXOICD-VIFPVBQESA-N 288.778 3.599 30 40 CHEB C=CCSc1nc(CC)c2c(c1C#N)CCCC2 4550353 YUIRGQMPGTXHLE-UHFFFAOYSA-N 258.390 3.673 30 40 CHEB CCCCNc1oc(/C=C/c2ccccc2OC)nc1C#N 7261763 BPCMYJBUFOUVLO-MDZDMXLPSA-N 297.358 3.937 30 40 CHEB Cc1cc(C)c2c(c1)[C@@H](NCc1cccc(C#N)c1)CCO2 71851004 FXPFMLJRVYNEOX-SFHVURJKSA-N 292.382 3.789 30 40 CHEB COc1ccc2c(c1)[C@@]1(C)CCC(=O)C(C)=C1CC2 5004293 DUTHEHGODNUBTO-KRWDZBQOSA-N 256.345 3.579 30 40 CHEB CC(=O)Oc1ccc(/C=C2/CCc3ccccc3C2=O)cc1 13113775 OFJGCFGXTCAJNK-VBKFSLOCSA-N 292.334 3.824 30 40 CHEB Cc1ccc(/C=N/N=C2\C[C@H](c3ccccc3)N=N2)o1 4615652 SSOCPSVYIXAKBI-BNCNYOETSA-N 266.304 3.918 30 40 CHEB O=C1C/C(=N/Nc2ccc(Cl)cc2)c2ccccc21 4966126 PCDSUVHOGJBQJM-JXAWBTAJSA-N 270.719 3.743 30 40 CHEB CC#C/C(O)=N/[C@H](Cc1cccc(OC)c1)c1ccccc1 330032409 MTGCIJFOEDAWBU-GOSISDBHSA-N 293.366 3.959 30 40 CHEB CCc1ccc(/C=C/C(=O)c2ccc(CC(=O)O)cc2)cc1 32915317 QENRGZSNQJSIKS-FMIVXFBMSA-N 294.350 3.772 30 40 CHEB CN/N=C1/CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 105341698 SBVFQTNRIXLYNI-GJKIIZEBSA-N 298.430 3.824 30 40 CHEB C=CCN1C(=O)S/C(=C/c2ccc(SC)cc2)C1=O 1147425 GOTIAMZTOJXBIT-FMIVXFBMSA-N 291.397 3.631 30 40 CHEB O=C(/C=C/c1ccccn1)c1ccc(Br)cc1 6549066 WVOAMWRGHDACHC-CMDGGOBGSA-N 288.144 3.740 30 40 CHEB ON=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 252448120 SHNIRXYDMJCBIS-UHFFFAOYSA-N 257.133 3.532 30 40 CHEB CC(C)O[C@]1(c2ccccc2)OC(c2ccccc2)=CC1=O 1707622 OJTIWJJYLNSHMR-LJQANCHMSA-N 294.350 3.905 30 40 CHEB C[C@H](NC(=O)c1ccccc1SCC#N)c1ccccc1 21706712 FBZJFYMSRUTOCW-ZDUSSCGKSA-N 296.395 3.793 30 40 CHEB Cc1cccc(-n2cc(-c3ccccc3)c(C#N)c2N)c1 8415049 PURFWWHUTKXXDO-UHFFFAOYSA-N 273.339 3.907 30 40 CHEB Clc1ccccc1/C=N/C[C@H]1COc2ccccc2O1 18085333 MRCAECHJWCINNN-VVSAQIQQSA-N 287.746 3.599 30 40 CHEB C[C@H]1C[C@@H](C)CN(c2cc(C#N)c3ccccc3n2)C1 18194584 SOAQIDMASOAYAW-BETUJISGSA-N 265.360 3.589 30 40 CHEB CCc1ccc(-n2c(C)cc(C(=O)CC#N)c2C)cc1 3289245 NBZMKXURKAFORS-UHFFFAOYSA-N 266.344 3.753 30 40 CHEB CCOc1ccc(/C(C)=N/NCc2ccccc2OC)cc1 20762373 AHCIWINUSJDBHG-XSFVSMFZSA-N 298.386 3.608 30 40 CHEB CCCCCCCCCc1c(O)nc(SC)nc1O 8385505 HCOAAEXGEXXDLJ-UHFFFAOYSA-N 284.425 3.903 30 40 CHEB Cc1nn(-c2ccccc2)c(C)c1/N=C/c1ccco1 408974320 FCNIZAOXIKQRSK-GZTJUZNOSA-N 265.316 3.833 30 40 CHEB C=CCn1c(S[C@@H](C)C#N)nnc1C1CCCCC1 40456759 DAWZFXRTZJNTIE-NSHDSACASA-N 276.409 3.516 30 40 CHEB C=CCOc1ccc(C(=O)N[C@@H](C)c2ccccc2F)cc1 32779874 JAHNMTWVUSYIRY-ZDUSSCGKSA-N 299.345 3.882 30 40 CHEB COc1ccc2oc(C(=O)Nc3ccc(C#N)cc3)cc2c1 8166204 CVTHZMBSAPTOON-UHFFFAOYSA-N 292.294 3.565 30 40 CHEB CC1(C)CC(=O)C/C(=N\Nc2nc3ccccc3s2)C1 13136927 AYLWTBMUJJNAHR-LICLKQGHSA-N 287.388 3.843 30 40 CHEB Cc1[nH]c2ccccc2c1/C=N/Nc1cccc(C(=O)O)c1 4923247 RXBGKSWOEJIJHG-VCHYOVAHSA-N 293.326 3.621 30 40 CHEB N#CC1(C(=O)Nc2ccc3nc(C4CC4)oc3c2)CCCC1 79727074 BALSTSFOVSDDRK-UHFFFAOYSA-N 295.342 3.728 30 40 CHEB C=CCNc1nc(N2CCCCCC2)nc2ccccc12 41150841 RCBGMPCMBAHVTJ-UHFFFAOYSA-N 282.391 3.608 30 40 CHEB COC1=C/C(=N/c2ccccc2)c2ccccc2C1=O 17429539 CCVRUSYEOMULMI-SDXDJHTJSA-N 263.296 3.534 30 40 CHEB COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccccc1 7717825 SSCWRHWOQOBLJF-MDZDMXLPSA-N 298.338 3.609 30 40 CHEB COc1cccc(-c2cc(C#N)c(-n3cccc3)o2)c1 144010 OANCZWMEGCGMFS-UHFFFAOYSA-N 264.284 3.618 30 40 CHEB CCOC(=O)c1ccc(NC2=CC(=O)CC(C)(C)C2)cc1 186183 GXFUTSFNTOPMTG-UHFFFAOYSA-N 287.359 3.548 30 40 CHEB C[C@@]1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1 1705895 IJAOQGGVUPPNCL-GOSISDBHSA-N 274.323 3.552 30 40 CHEB COc1ccc(C(=O)/C=C/N[C@@H](C)c2ccccc2)cc1 409058927 ZSOKXOQGINXJPL-FNDVETGQSA-N 281.355 3.742 30 40 CHEB C[C@@]1(C(=O)O)CCC[C@@]2(C)[C@@H]1CCC1=CC(=O)CC[C@@H]12 31158990 DXXGHDAWCPTRPU-XJNFMUPTSA-N 276.376 3.583 30 40 CHEB biogenic,in-vitro C=CCn1c(C#N)cc(N)c1Sc1ccc(C)cc1 225888333 LDXQAGHUPSJBKL-UHFFFAOYSA-N 269.373 3.588 30 40 CHEB CCCCCCCCNCc1ccc2c(c1)OCO2 101761141 OATKTHIZNVYRST-UHFFFAOYSA-N 263.381 3.865 30 40 CHEB O=C(/C=C/c1ccc2nccnc2c1)c1ccsc1 13014133 RETOKEQQFUPVLC-DUXPYHPUSA-N 266.325 3.587 30 40 CHEB N#Cc1c(COc2ccc(F)cc2F)cn2ccccc12 32901589 URUKZGMIFIXHIF-UHFFFAOYSA-N 284.265 3.668 30 40 CHEB C=CCSc1ccccc1NC(=O)c1cccc(C)n1 25224710 LMJPWJXDPROOCV-UHFFFAOYSA-N 284.384 3.920 30 40 CHEB COc1ccccc1CN/N=C(\C)c1ccc(C)c(C)c1 20762383 XJSYEOXLQVNKPF-HMMYKYKNSA-N 282.387 3.826 30 40 CHEB Cc1ccc(-c2ccc(C=NO)o2)c(Br)c1 309329060 UMIRLYBZAWOWOU-UHFFFAOYSA-N 280.121 3.826 30 40 CHEB Cn1c(C(=O)/C=C/c2ccc(Cl)o2)nc2ccccc21 8778679 ARHOPXKCHGVVJW-SOFGYWHQSA-N 286.718 3.716 30 40 CHEB CCc1nc(N)c(C#N)c(-c2cccc(Cl)c2)c1C 20389428 XDQZMNJNEPZOBF-UHFFFAOYSA-N 271.751 3.727 30 40 CHEB O=C(/C=C\c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 17024387 SJRIIEVLCFGBBR-WTKPLQERSA-N 271.247 3.630 30 40 CHEB Cc1cc(C)c2c(c1)C/C(=C/c1ccccc1C(=O)O)C2=O 1647206 WYTDNAJKPRSREL-DHDCSXOGSA-N 292.334 3.824 30 40 CHEB CCC(=O)[C@H](C#N)[C@H](c1ccco1)c1ccccc1OC 546236 YCRNBNOENAWLRS-SUMWQHHRSA-N 283.327 3.539 30 40 CHEB N#Cc1cc(C(=O)CCc2ccccc2)ccc1F 575361825 LCVMHMFDNOQHSO-UHFFFAOYSA-N 253.276 3.513 30 40 CHEB Cc1cccc(OCCC(=O)Nc2cccc(C#N)c2)c1C 20261468 YBMKCWFRLBBSRL-UHFFFAOYSA-N 294.354 3.583 30 40 CHEB COc1ccc(NC(=O)Nc2ccc(C#N)cc2)c(C)c1 51355854 KHKZTGLFZNKCMT-UHFFFAOYSA-N 281.315 3.519 30 40 CHEB CC(C)c1ccc([C@H]2O[C@@]23COc2ccccc2C3=O)cc1 1094109 JLVPKKMZRBSRKZ-RTBURBONSA-N 294.350 3.895 30 40 CHEB NN=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 1724587 KROCYBBSWNXDIQ-UHFFFAOYSA-N 265.143 3.705 30 40 CHEB FC1(F)C(F)(F)[C@](F)(Cl)[C@](F)(Cl)C1(F)F 103529420 UMMLBZUMYNNRAK-XIXRPRMCSA-N 282.945 3.715 30 40 CHEB CCCCCCCCNC(=S)NN1[C@@H](C)CCC[C@@H]1C 100980502 HZPQRWGBXLUXRS-GJZGRUSLSA-N 299.528 3.989 30 40 CHEB Cn1c(/C=N/c2ccc(Cl)cc2)nc2ccccc21 13614611 OETWTOVYXQVGDQ-LICLKQGHSA-N 269.735 3.977 30 40 CHEB Oc1cccc(/N=C\c2ccc(N3CCCC3)c(F)c2)c1 409091405 UAIHVMQNZVHBPE-UNOMPAQXSA-N 284.334 3.882 30 40 CHEB Cc1cc(C)nc(N/N=C\c2ccc(C(C)C)cc2)n1 33934606 ZDKNKRYOLDWDLU-YVLHZVERSA-N 268.364 3.663 30 40 CHEB O/N=C/c1ccc(-c2nc3ccc(F)cc3s2)cc1 45923149 PMUAHJABISUVBO-LZYBPNLTSA-N 272.304 3.911 30 40 CHEB C[C@@H](O)c1cccc(N/C=C2\CCCCCC2=O)c1 6043843 WJJIZEJGXZJAPX-SLQMCABGSA-N 259.349 3.569 30 40 CHEB CCOC(=O)/C(=C/c1cccs1)C(=O)c1ccccc1 4482255 VPFDWMKLDNKJPI-SDNWHVSQSA-N 286.352 3.578 30 40 CHEB C=CCSc1ccccc1NC(=O)N[C@H](C)CC 40104116 MAEFWVMURVOOKM-LLVKDONJSA-N 264.394 3.885 30 40 CHEB C/C(=N/N=C(\S)Nc1ccccc1)c1ccc(O)cc1 11990343 JZBIOJLCXVTMDP-BOPFTXTBSA-N 285.372 3.514 30 40 CHEB O/N=C1/[C@H]2CC[C@H](C2)[C@H]1Sc1nc2ccccc2o1 100965811 IUVCIGXOBBTISY-PNPNHULDSA-N 274.345 3.549 30 40 CHEB N#CCC[C@H](C#N)CN1CCC(=Cc2ccccc2)CC1 89828177 TYIDZHAZCVDAKI-GOSISDBHSA-N 279.387 3.609 30 40 CHEB C[C@@H](CCC#N)CNc1ccccc1OCC(F)(F)F 585140389 CYFRBJJTTZAPBD-NSHDSACASA-N 286.297 3.979 30 40 CHEB N#Cc1ccc(C(F)(F)F)c(C(F)(F)C(F)(F)F)n1 97949908 WDEYUWCFSZFFMT-UHFFFAOYSA-N 290.113 3.626 30 40 CHEB CC(=O)c1ccc(N/C=C2\CCCCCC2=O)cc1 6159080 RUAINIOGJMSQLR-SDNWHVSQSA-N 257.333 3.718 30 40 CHEB C/C(=N\NC(=S)NC1CCCCC1)c1ccc(C)cc1 6299159 DHVLPLBQLIHCEY-QGOAFFKASA-N 289.448 3.516 30 40 CHEB Cc1cc(C(=O)Nc2ccccc2C#N)c2ccccc2n1 920292 UPQPLQWSXTZAQG-UHFFFAOYSA-N 287.322 3.667 30 40 CHEB COc1cccc(C(=O)/C=C/c2cc(OC)ccc2OC)c1 59444477 XQDTUMPQVJFCKE-VQHVLOKHSA-N 298.338 3.609 30 40 CHEB O=C(/C=C/c1ncc[nH]1)c1cc2cc(Cl)ccc2o1 71888701 WPIMAARKBHGXQS-DUXPYHPUSA-N 272.691 3.705 30 40 CHEB C=CCN(CC(F)(F)F)C(=O)Nc1cc(F)cc(F)c1 89893952 OIWPQNQJRDGETQ-UHFFFAOYSA-N 294.223 3.547 30 40 CHEB CCn1c(C)cc(/C=N/c2cccc(C(=O)O)c2C)c1C 409106511 NTEAXXBCUFHTIJ-VCHYOVAHSA-N 284.359 3.882 30 40 CHEB CCc1ccc(C(=O)n2ccc3cc(C#N)ccc32)cc1 216961574 LOOJALBFRJOTMF-UHFFFAOYSA-N 274.323 3.764 30 40 CHEB CC[C@H](C)n1nc(OCc2ccc(C)c(C)c2)c(C#N)c1N 225833849 YQNQMMHYTWWNJH-ZDUSSCGKSA-N 298.390 3.504 30 40 CHEB CC[C@@H](C)C[C@](C)(O)C#Cc1cccc(Cl)c1 95631764 FVPPLEHOTLMUSG-IUODEOHRSA-N 250.769 3.879 30 40 CHEB O=C(c1cccc(OC(F)F)c1)C(F)(F)C(F)(F)F 575242736 FVTGIYRLGKEBTH-UHFFFAOYSA-N 290.134 3.668 30 40 CHEB COc1cccc(C(=O)[C@@H](CC#N)c2ccccc2)c1 55026204 HMXMGBYVCZQHCC-INIZCTEOSA-N 265.312 3.575 30 40 CHEB COc1ccc(OC)c(C(=O)/C=C/c2ccc(F)cc2)c1 5129399 SECIINCKZHWTSO-WEVVVXLNSA-N 286.302 3.739 30 40 CHEB C#Cc1cccc(NCc2ccc3c(c2)CC(C)(C)O3)c1 71170069 DDBCIXPIVPAHOP-UHFFFAOYSA-N 277.367 3.994 30 40 CHEB Cc1cc(/N=C\c2cc(C)n(C)c2C)cc([N+](=O)[O-])c1C 408784263 AEWYWCSRJPVKTI-MFOYZWKCSA-N 285.347 3.918 30 40 CHEB CN(C)c1cccc(C(=O)/C=C/c2ccccc2)c1 59077776 YTQKDZZOLKHHSH-VAWYXSNFSA-N 251.329 3.649 30 40 CHEB C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@H](O)CC[C@H]12 90650295 IUFOPOQNYKRRML-XJWCYLOLSA-N 286.415 3.799 30 40 CHEB C[Si](C)(C)C#Cc1ccccc1OC(F)(F)F 575180719 OMLZFVWWDCJWNG-UHFFFAOYSA-N 258.315 3.814 30 40 CHEB C/C=C/C(=O)c1ccc(OC(F)(F)C(F)F)cc1 575242928 MJXROHPKHSTNBE-NSCUHMNNSA-N 262.202 3.682 30 40 CHEB O=[N+]([O-])c1cccc(/C=N\c2ccccc2Cl)c1 18044381 XCXWVLZKJOGFTE-DHDCSXOGSA-N 260.680 3.999 30 40 CHEB CCOC(=O)[C@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)CC 245239153 FWRBSMDCBOIVDL-VDJIQVDYSA-N 278.392 3.527 30 40 CHEB C#CCn1c(COc2ccccc2C)nc2ccccc21 4908458 ITKJTHYRBSMQJO-UHFFFAOYSA-N 276.339 3.557 30 40 CHEB C=CCn1c(NCc2ccccc2)nc2ccccc21 814086 BZMBVNMNCUWJIP-UHFFFAOYSA-N 263.344 3.834 30 40 CHEB C=CCOc1ccccc1CNc1ccc2c(c1)OCCO2 3888662 DUSCSKDJANSRIJ-UHFFFAOYSA-N 297.354 3.635 30 40 CHEB C=CCNCCCOc1c(C)cc(Cl)cc1Cl 4568365 OEQKEZDCDVUOJH-UHFFFAOYSA-N 274.191 3.846 30 40 CHEB COc1ccc(C(=O)/C=C/c2cc(OC)ccc2OC)cc1 5443421 SVNGLYGVFCJUPR-UXBLZVDNSA-N 298.338 3.609 30 40 CHEB biogenic O=C(/C=C/c1ccc(Cl)cc1)c1cccc(O)c1 4649236 CJOVLNZNTALCJV-RMKNXTFCSA-N 258.704 3.942 30 40 CHEB CN(C(=O)C(C)(C)C#N)c1cc(Cl)cc(Cl)c1 71904490 QPWZSSIOLGCYJL-UHFFFAOYSA-N 271.147 3.506 30 40 CHEB CCCCCn1c(C#N)cc(N)c1Oc1ccccc1 225878638 QJWZWLDXWBXDBD-UHFFFAOYSA-N 269.348 3.924 30 40 CHEB Cc1nc(-c2cccc(F)c2)sc1C(=O)/C=C/N(C)C 95921819 IVVLMOLIVDDTPU-BQYQJAHWSA-N 290.363 3.516 30 40 CHEB CCCC[C@H](CC)[C@H](O)C#Cc1ccc(OC)c(F)c1 95632208 DACWRBMQXVXWMU-GOEBONIOSA-N 278.367 3.763 30 40 CHEB CN(CCCNc1cccc(F)c1C#N)c1ccccc1 57797492 XOXVDHOAMFMDMO-UHFFFAOYSA-N 283.350 3.636 30 40 CHEB N#Cc1cc(NC(=O)N2CCCCCC2)ccc1Cl 40104341 YURHEUHRFKBJOH-UHFFFAOYSA-N 277.755 3.620 30 40 CHEB CN1/C(=C\C(=O)c2ccco2)c2ccccc2CC1(C)C 13124090 WNERHBIETUAATP-PTNGSMBKSA-N 281.355 3.770 30 40 CHEB CC(C)c1ccc(/N=C2\N=C(N)c3ccccc32)cc1 13636329 WMFATYUZVIJFRF-UHFFFAOYSA-N 263.344 3.607 30 40 CHEB Nc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(Cl)cc1 4358820 LPRAMBRTEPVASK-LZYBPNLTSA-N 275.695 3.581 30 40 CHEB O=C(/C=C/c1cccc(Cl)c1)c1ccc(O)cc1 5128096 RRETUMAHWMCIPI-RUDMXATFSA-N 258.704 3.942 30 40 CHEB C=CCOc1ccc(CNCCCCC)cc1OCC 6427718 OXKIZVCXTDSOHQ-UHFFFAOYSA-N 277.408 3.930 30 40 CHEB Clc1ccc(/N=C2/SC[C@@H]3CCCCN23)cc1 18191421 IUHIEDNDUXHRCG-PRSJPOKTSA-N 266.797 3.929 30 40 CHEB C=CCOC(=O)c1cccc(OCc2ccccc2)c1 58800900 IECAWQBUTGKEGM-UHFFFAOYSA-N 268.312 3.608 30 40 CHEB N#CCSc1nc(-c2ccc(F)cc2)cs1 6948321 GFCCRIDPGRUEKL-UHFFFAOYSA-N 250.323 3.565 30 40 CHEB CC[C@H](O)c1ccc(OCCCC(C)(C)C#N)cc1 84734127 GLVGUSCMRFDVDH-HNNXBMFYSA-N 261.365 3.839 30 40 CHEB O=C(c1ccc(OC(F)(F)C(F)F)cc1)C(F)(F)F 95634673 BNPQVRIMTHBGOK-UHFFFAOYSA-N 290.134 3.668 30 40 CHEB CCCCCCCC1=Nc2ccccc2C(=O)[C@H]1O 100056703 IRNQEHWHRAZAPL-INIZCTEOSA-N 259.349 3.677 30 40 CHEB in-vitro N#CCCN(C(=S)Nc1ccccc1)C1CCCCC1 16489778 BAIJUASDNIQPNM-UHFFFAOYSA-N 287.432 3.932 30 40 CHEB COC(=O)[C@@H]1CCCC/C(=C\c2ccc(Cl)cc2)C1=O 51329882 VNINQEWYPQDJIV-IEZBTEQYSA-N 292.762 3.656 30 40 CHEB N#CCCSc1nc(C2CC2)nc2ccccc12 10838526 YJWLBXPRUJEEJV-UHFFFAOYSA-N 255.346 3.513 30 40 CHEB C[C@@H]1C/C(=N\NC(=S)NC2CCCCC2)CC(C)(C)C1 5020555 DSFIEZOJECYLBO-FNFFHQHPSA-N 295.496 3.985 30 40 CHEB C=CCNc1ncnc2scc(-c3ccccc3)c12 4341883 HDEJCXNQROYVAV-UHFFFAOYSA-N 267.357 3.956 30 40 CHEB C=CCSc1nc(N2CCCC2)c2sccc2n1 5480647 QLZGYLCWGUHVSW-UHFFFAOYSA-N 277.418 3.570 30 40 CHEB N#Cc1ccc(Oc2nc(C#N)cc(-c3ccccc3)n2)cc1 4852699 NKEQCBMYVPEJDL-UHFFFAOYSA-N 298.305 3.679 30 40 CHEB aggregator COc1ccc(C)cc1CN(C)Cc1cccc(C#N)c1 15312203 NGUYUFJUVYWHEK-UHFFFAOYSA-N 280.371 3.507 30 40 CHEB COc1cccc(C(=O)/C=C/Nc2cccc([C@@H](C)O)c2)c1 409061991 LDPHEDSTYOKYGH-WTNCMQEWSA-N 297.354 3.557 30 40 CHEB C=CCNC(=O)c1ccc(Oc2cccc(Cl)c2)o1 72264841 GLNCTHXHCUBQOL-UHFFFAOYSA-N 277.707 3.641 30 40 CHEB CCOC1=C/C(=C2/C=CC=[S+]2)Oc2ccc(Cl)cc21 334157829 ABKZIDOOHZAHSK-CCEZHUSRSA-N 291.779 3.776 30 40 CHEB Cc1ccccc1C(=O)Oc1c(C)cc(C#N)cc1C 256051417 JCBAWZZTBFILLC-UHFFFAOYSA-N 265.312 3.703 30 40 CHEB CCN(CC)C1=C(c2ccccc2)C(=O)[C@@]1(C#N)C(C)(C)C 5464430 LLKJHNWWDDYUFM-IBGZPJMESA-N 296.414 3.878 30 40 CHEB Cc1cc(Cl)c2c(c1)C(=N/O)/C(=C/c1ccco1)O2 18021925 RKXBYZLTAYVGCO-HYHTVDNVSA-N 275.691 3.853 30 40 CHEB C[C@H](NCc1ccc(F)cc1)c1ccc(C#N)cc1 19943609 GBCCGAAFWOAGNO-LBPRGKRZSA-N 254.308 3.548 30 40 CHEB Cc1cccc2sc(NC(=O)c3ccc(C#N)cc3)nc12 1518200 FCWRDQFMKJARIJ-UHFFFAOYSA-N 293.351 3.729 30 40 CHEB FC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F 100424145 PBWHQPOHADDEFU-UHFFFAOYSA-N 250.035 3.897 30 40 CHEB COc1ccc2cc(C(=O)/C=C/c3csnn3)ccc2c1 40549470 NBQSPCDATBMRGM-FNORWQNLSA-N 296.351 3.596 30 40 CHEB N#Cc1cccc(C(=O)N2CCC[C@H]2c2cccs2)c1 29797035 YDLFZUWQFWOSFN-AWEZNQCLSA-N 282.368 3.597 30 40 CHEB N#Cc1ccccc1Sc1ccccc1C(=O)N1CCC1 32904312 MIKHDHVKIFILMA-UHFFFAOYSA-N 294.379 3.555 30 40 CHEB O=C(O)c1ccccc1/N=C\c1ccc(Cl)cc1 104256134 HUALPDCOTZUBOD-SXGWCWSVSA-N 259.692 3.789 30 40 CHEB CC/C(=N\N=c1\[nH]c2ccccc2s1)c1ccc(O)cc1 58168480 NYMRVCBDPMLRPF-QGOAFFKASA-N 297.383 3.650 30 40 CHEB C=CCNC(=O)[C@@H]1CC=CC[C@H]1c1nc2ccccc2s1 12754190 RSLUNRWQJKDGEN-CHWSQXEVSA-N 298.411 3.648 30 40 CHEB Cc1ccc(C)c(/N=C\c2ccc(O[C@H](C)C(=O)O)cc2)c1 408860238 ZBWKTXUGBXBLRH-AXLWCPOOSA-N 297.354 3.906 30 40 CHEB CN1/C(=C\C=N\Nc2ccccn2)C(C)(C)c2ccccc21 5637051 QRYMLQDVELBRBR-ZJZHMBDPSA-N 292.386 3.791 30 40 CHEB O=C1/C(=C/c2c(Cl)cccc2Cl)N2CCC1CC2 38891964 MKZJRJJYFDQYPY-JYRVWZFOSA-N 282.170 3.629 30 40 CHEB CCOC(=O)/C(=C/c1ccc(C)cc1)C(=O)c1ccccc1 5722785 SBRNUMSZLQSFTC-GHRIWEEISA-N 294.350 3.824 30 40 CHEB COC(=O)/C(C)=N/Nc1c(Cl)cc(Cl)cc1Cl 12362608 ZSUPHRWAORTQEP-LHHJGKSTSA-N 295.553 3.608 30 40 CHEB C[C@@H](/N=C/c1ccc(N(C)C)cc1)c1ccccc1 354144 YGWFFIMITYEUNC-QFGUUYLXSA-N 252.361 3.933 30 40 CHEB COc1ccccc1N/C(C)=C1\C(=O)C[C@H]2[C@H]1C2(C)C 105564220 UZOQDLREUIMSED-IVIYZBMBSA-N 271.360 3.626 30 40 CHEB C=CCn1c(C)cc(-c2csc(NC(=O)CC)n2)c1C 10255396 WMIYOYDBMPHMPV-UHFFFAOYSA-N 289.404 3.763 30 40 CHEB CC(C)O[C@@H]1CC=C(B2OC(C)(C)C(C)(C)O2)CC1 307414167 VXDQYEZJNBGCKE-CYBMUJFWSA-N 266.190 3.522 30 40 CHEB O=C1/C(=C/c2csnn2)Cc2c1ccc(Cl)c2Cl 72271726 GOOHIFBLZHGSTI-ZZXKWVIFSA-N 297.166 3.667 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccccc2OC)cc1OC 32180271 YUJZNMPYPQJWRW-CSKARUKUSA-N 298.338 3.609 30 40 CHEB CCOc1cc(/C=C/C(=O)c2ccccc2)ccc1O 5872198 RIFODJQPTKKNLR-CSKARUKUSA-N 268.312 3.687 30 40 CHEB C[C@@H]1Oc2ccccc2C=C1/C=C/C(=O)c1ccc(O)cc1 12895407 KFWCDKZQGODNOI-YKWSONSWSA-N 292.334 3.996 30 40 CHEB biogenic N#Cc1ccccc1CSc1nccc(C(F)(F)F)n1 40489159 WWVRQHWFPOGRHN-UHFFFAOYSA-N 295.289 3.659 30 40 CHEB N#Cc1cccc(NC(=O)Nc2ccc(Cl)cc2C#N)c1 2622201 OLCPIVHCNPJYCD-UHFFFAOYSA-N 296.717 3.727 30 40 CHEB COc1ccc2c(c1)[C@]1(C)CCC[C@H](C)C1=CC2=O 1678457 SGPVRWVPLQDUHP-APPDUMDISA-N 256.345 3.896 30 40 CHEB C=C(C)COc1cccc(C(=O)NCc2ccc(C)cc2)c1 8570635 QVHGLBWXTMMRHO-UHFFFAOYSA-N 295.382 3.880 30 40 CHEB N#Cc1cc(NC(=O)c2cccc(F)c2)ccc1Cl 14245516 ZDAHMRIFHQYXNQ-UHFFFAOYSA-N 274.682 3.603 30 40 CHEB CSC1(CNc2ccc(Cl)cc2C#N)CCOCC1 78412469 ZFMWBFWBNDHSRW-UHFFFAOYSA-N 296.823 3.536 30 40 CHEB CC(=O)O/N=C/c1ccc(-c2ccc(C)c(Cl)c2)o1 85346687 NPOJDNIHFTWQDZ-LZYBPNLTSA-N 277.707 3.805 30 40 CHEB N#Cc1ccsc1NC(=O)c1ccccc1C(F)(F)F 14626641 RNUXENCASSHBAA-UHFFFAOYSA-N 296.273 3.891 30 40 CHEB CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2F)cc1 5291494 YRNVXVYYKLEANP-DHZHZOJOSA-N 283.302 3.680 30 40 CHEB N#Cc1cccc(COC(=O)c2cccc(Cl)c2)c1 5111900 BOHAUPGMRIMZRT-UHFFFAOYSA-N 271.703 3.569 30 40 CHEB C=CCCCOc1cc(F)ccc1Br 160269705 IKKQBKLAAQCLOZ-UHFFFAOYSA-N 259.118 3.933 30 40 CHEB C[C@@H](NC(=O)N[C@H](C)c1ccc(C#N)cc1)c1ccccc1 31102478 IXLBCLRHTMTFAK-ZIAGYGMSSA-N 293.370 3.680 30 40 CHEB C#Cc1cccc(NCc2cccc(OCC)c2)c1 37678125 HYSLPQMIZPPMFR-UHFFFAOYSA-N 251.329 3.679 30 40 CHEB C#CCOc1ccc(/C=N/c2ccccc2)cc1OCC 6960571 SCFUMVWJRBOOFO-XMHGGMMESA-N 279.339 3.848 30 40 CHEB O=[N+]([O-])C(/C=N\c1ccccc1)=C/Nc1ccccc1 104302605 JRILXDXGEUHSAS-GLDUUKHASA-N 267.288 3.619 30 40 CHEB O/N=C/c1ccc(OCc2cccc(Cl)c2)cc1 103857683 FKAYCSOFVAIRBY-CXUHLZMHSA-N 261.708 3.727 30 40 CHEB CCN(CC)C/C(O)=N/c1nc(-c2ccccc2)cs1 49563509 DGGZBMFESMPPMW-UHFFFAOYSA-N 289.404 3.740 30 40 CHEB Clc1cnc(NN=C2Cc3ccccc3C2)c(Cl)c1 4499639 XPZNSVYOYGAXPX-UHFFFAOYSA-N 292.169 3.955 30 40 CHEB N#CCCN(Cc1ccccc1)Cc1ccccc1 25952743 MPOVCDFGYVNNNK-UHFFFAOYSA-N 250.345 3.602 30 40 CHEB COc1ccc(-n2cccc2/C=N/c2ccc(O)cc2)cc1 408846787 RZQLRYFXRHIABM-CPNJWEJPSA-N 292.338 3.942 30 40 CHEB Cc1ccc(/N=C\c2cccn2C)c(Br)c1 409093290 ZUDUODBZQPGYNC-DHDCSXOGSA-N 277.165 3.847 30 40 CHEB Cc1ccc(/N=C\c2cc(C)n(C)c2C)cc1[N+](=O)[O-] 408771407 HXGZVYUDCBJSEV-SXGWCWSVSA-N 271.320 3.609 30 40 CHEB COc1cccc(/C=N/Cc2ccc(F)cc2Cl)c1O 44836084 UFIVABZKEGRWNJ-GIJQJNRQSA-N 293.725 3.812 30 40 CHEB O[C@H](C=Nc1ccccc1)/C=C/C=Nc1ccccc1 299888266 CAIQDCOAVNKXGP-SSNYVNRASA-N 264.328 3.709 30 40 CHEB C=CCN(C(=O)c1ccc(C)cc1)c1ccccc1 16291871 JQJKPXYOHOHEEV-UHFFFAOYSA-N 251.329 3.828 30 40 CHEB FC(F)(F)c1ccc(N/N=C/c2ccccc2)nc1 4117234 KCBAUSWIOQFUER-QGMBQPNBSA-N 265.238 3.546 30 40 CHEB N#CCc1ccc(NC(=O)CCSc2ccccc2)cc1 1098424 YIYBNXWZSVCPRQ-UHFFFAOYSA-N 296.395 3.874 30 40 CHEB Cn1c(-c2ccccc2)cnc1NCc1ccc(C#N)cc1 819070 APXJJZLLBJZJFT-UHFFFAOYSA-N 288.354 3.571 30 40 CHEB COc1cccc(/C=N/[C@@H]2C[C@H](C)CC[C@@H]2C)c1OC 104151908 XXXJHVHXDDWMTC-FXDZAZPASA-N 275.392 3.947 30 40 CHEB CC(=O)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1 5160695 MJYUMWOKEJNYEM-FMIVXFBMSA-N 265.312 3.541 30 40 CHEB COc1ccccc1/C=N/Nc1ccc2ccccc2n1 4562246 MEDDJNRQFRQKAS-LDADJPATSA-N 277.327 3.689 30 40 CHEB N#Cc1ccc(CO/N=C/c2ccc(Cl)cc2)cc1 5466694 NNNPQGZAQMRBBA-VCHYOVAHSA-N 270.719 3.762 30 40 CHEB C=CCN(Cc1cn2ccccc2c1C#N)C1CCCC1 84638124 OBKQAAFHSBCBHL-UHFFFAOYSA-N 279.387 3.742 30 40 CHEB O=C(/C=C\c1ccccc1)C(=O)/C=C\c1ccccc1 31636707 XCFBXZJFMURWRR-XSYHWHKQSA-N 262.308 3.551 30 40 CHEB COc1cc(C)c(/C=N/c2ccc(C(C)=O)cc2)cc1OC 408547823 ADPAZACIAGMOEN-YBFXNURJSA-N 297.354 3.965 30 40 CHEB C=C(Cl)C[S@](=O)Cc1csc(C2CCCC2)n1 78394745 IUTKIQJRZRUVEB-QGZVFWFLSA-N 289.853 3.802 30 40 CHEB N#Cc1nc(C(F)(F)F)ccc1-c1ccccc1F 47206356 NQSJKYAPSMWMTH-UHFFFAOYSA-N 266.197 3.778 30 40 CHEB CCc1occc1C(O)=Nc1cc(C)nc(C(C)C)n1 331178918 MFUHBKHCJMUXGI-UHFFFAOYSA-N 273.336 3.700 30 40 CHEB COc1cccc2c(N/N=C/c3ccccc3)cc(C)nc12 5007013 CDXPFLVWWITJKR-XDHOZWIPSA-N 291.354 3.998 30 40 CHEB CCCCCCCNC(=O)[C@@H]1C[C@H]1c1ccccc1 2734352 TXOMTHRKLJOQFN-JKSUJKDBSA-N 259.393 3.877 30 40 CHEB Cc1nc(C#N)c(Sc2ccc(Cl)cc2)o1 26841813 LLCQUJQKMZMAIU-UHFFFAOYSA-N 250.710 3.659 30 40 CHEB CC(C)COc1ccc2cc(N=[N+]=[N-])c(=O)oc2c1 72219796 DHGBWFUAFDGGCS-UHFFFAOYSA-N 259.265 3.770 30 40 CHEB COc1ccc2nc(CSCCCC#N)sc2c1 191021591 QUHWRLYFQXMDFF-UHFFFAOYSA-N 278.402 3.842 30 40 CHEB COc1ccc(/C=[N+](\[O-])c2ccc(Cl)cc2)c(OC)c1 3156666 IHBMTFZQXADOPH-YVLHZVERSA-N 291.734 3.618 30 40 CHEB CCN(CC)C[C@@H](C)C(=O)/C=C/c1ccc(C)cc1 1613985 QMNMATWYJRKCMF-AYJWMTRPSA-N 259.393 3.555 30 40 CHEB COC(=O)[C@@H](/N=C/c1ccccc1Cl)c1ccccc1 100911943 RYXXVFBQCQBMLY-LZNAANCOSA-N 287.746 3.673 30 40 CHEB Cc1ccc(/C=N/c2sc3c(c2C#N)CCC3)o1 100900889 GNFNGZPSNUXQKP-LZYBPNLTSA-N 256.330 3.761 30 40 CHEB CC1=Nc2ccccc2/C1=N\Nc1cccc([N+](=O)[O-])c1 102585962 QVJWBQUZHCQJBO-SDXDJHTJSA-N 280.287 3.517 30 40 CHEB Clc1cccc(Cl)c1CN/N=C/c1ccco1 9195458 MGZPVSSCLDFWLM-VIZOYTHASA-N 269.131 3.710 30 40 CHEB CCCc1ccc(C(=O)[C@H](C#N)c2ccccn2)cc1 49054927 FBQRWQXSFWFNMM-OAHLLOKOSA-N 264.328 3.524 30 40 CHEB CC(=O)[C@@H]1C(=O)C=C(c2ccco2)C[C@H]1c1ccccc1 19848019 DJZZJABZXHWXKR-YJBOKZPZSA-N 280.323 3.625 30 40 CHEB CC(=O)C1=CN(c2ccccc2)C(=O)C[C@H]1c1ccccc1 4267717 BDYKEFSTQAJLHU-KRWDZBQOSA-N 291.350 3.680 30 40 CHEB biogenic C[C@@](O)(C#Cc1ccc(F)c(Cl)c1)c1ccccc1 95632876 MBIOWBTYEUKDNF-MRXNPFEDSA-N 274.722 3.738 30 40 CHEB Nc1ccc([N+](=O)[O-])cc1/N=C/C=C\c1ccccc1 16979018 FHGCGGSPHMBGPN-IEZJSQKLSA-N 267.288 3.593 30 40 CHEB CCOc1ccc(C(=O)/C=C/Nc2ccccc2OC)cc1 51318781 NYXXCHFEKDZACV-OUKQBFOZSA-N 297.354 3.902 30 40 CHEB N#Cc1ccc(CSc2nnc(-c3cccs3)o2)cc1 2634145 KBMRYRSBGWASEU-UHFFFAOYSA-N 299.380 3.962 30 40 CHEB Cc1ccc(/N=C/c2cccc([N+](=O)[O-])c2)c(C)c1 100391465 DBDZIKXNGYFZNF-MHWRWJLKSA-N 254.289 3.962 30 40 CHEB Cc1ccc(C)c(C(=N/O)/C(=N\O)c2cc(C)ccc2C)c1 108918266 FRPBOWXWDVYTOA-CLFAGFIQSA-N 296.370 3.977 30 40 CHEB CCCCCCCCCC(=O)N(CCC#N)CCC#N 100933983 GZYKSKHSZABUMS-UHFFFAOYSA-N 277.412 3.783 30 40 CHEB N#Cc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1 3402817 KXXLVANHWCMHKE-UHFFFAOYSA-N 290.244 3.829 30 40 CHEB N#CCSc1nc(-c2cccs2)nc2ccccc12 5288093 JYHOEYODXTWKPF-UHFFFAOYSA-N 283.381 3.974 30 40 CHEB O=C(C=C1SCCS1)[C@H]1C[C@H]1c1ccccc1 6940015 ATBHEAOJSAPPEO-RYUDHWBXSA-N 262.399 3.681 30 40 CHEB O=[N+]([O-])c1cc(/C=N/c2cccc(Cl)c2)ccc1O 111937286 VMPYIYYJDWJRNO-OVCLIPMQSA-N 276.679 3.704 30 40 CHEB O=C(/C=C/Nc1ccccc1S)c1cccs1 409353390 KASBFCNJEORVAC-BQYQJAHWSA-N 261.371 3.845 30 40 CHEB CCOc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1 35856370 QAXDVEKYIKEBQG-UHFFFAOYSA-N 281.315 3.601 30 40 CHEB CC[C@@H](C)n1c(C#N)cc(N)c1Oc1ccc(OC)cc1 225884416 IGQKXLHTHUKADD-LLVKDONJSA-N 285.347 3.714 30 40 CHEB N#CCc1cccc(OCCCc2ccccc2)c1 62152110 GVNMGAANBHGWTG-UHFFFAOYSA-N 251.329 3.764 30 40 CHEB in-vitro CCSc1nnc(SCc2cccc(C#N)c2)s1 10025556 BYWGRTYTWDFUBH-UHFFFAOYSA-N 293.442 3.814 30 40 CHEB C=CCOc1cccc(NC(=O)c2ccc(Cl)nc2)c1 48927075 CTXBPKQXDYNYSC-UHFFFAOYSA-N 288.734 3.552 30 40 CHEB N#CCc1ccc(NCc2cnc(C3CC3)s2)cc1 95940045 DYHARYMYMFJKGD-UHFFFAOYSA-N 269.373 3.699 30 40 CHEB N#Cc1cccc(NCc2c(F)cccc2Cl)c1 19922330 BSOGOTNFFJDPIO-UHFFFAOYSA-N 260.699 3.963 30 40 CHEB N#Cc1c(Cl)nc([C@H]2CCCO2)c2c1CCCCC2 96509704 DHBQJXMWEOLRRR-CYBMUJFWSA-N 276.767 3.727 30 40 CHEB CCCCC[C@@H](O)C#Cc1cc(Cl)ccc1C 95631731 YDWWRRMGKQVHTQ-OAHLLOKOSA-N 250.769 3.941 30 40 CHEB N#Cc1ccc(OCc2cc(F)cc3cccnc23)cc1 31606617 QVDLBOGNCZNLSP-UHFFFAOYSA-N 278.286 3.825 30 40 CHEB C[C@]12CC[C@H]3[C@@H](CC[C@]45CC(=O)C=C[C@]34C5)[C@@H]1CCC2=O 4900127 AXTVDUVSGMDDTC-NLQHDTCZSA-N 284.399 3.697 30 40 CHEB C[C@H](C#N)CN(C)C(=O)c1ccccc1Oc1ccccc1 58209962 NQYBZVZHIBOBOH-CQSZACIVSA-N 294.354 3.711 30 40 CHEB Cc1ccccc1OCC/N=C(/S)Nc1ccccc1 13470980 GBPRGJDUEMKMOK-UHFFFAOYSA-N 286.400 3.772 30 40 CHEB CCc1c(C)sc(NC(=O)Cc2ccccc2)c1C#N 6122851 WKGHMMPNHFONNF-UHFFFAOYSA-N 284.384 3.672 30 40 CHEB CC1(C)C/C(=N/OC(=O)c2cccs2)c2ccoc2C1 5241285 XZOBXHNZBUJZKI-WJDWOHSUSA-N 289.356 3.875 30 40 CHEB O=C(/C=C/c1ccccc1Cl)c1ccc2c(c1)OCO2 6340997 XBJLMCUDSHIVPE-FNORWQNLSA-N 286.714 3.965 30 40 CHEB Cc1sc(NC(=O)c2ccc(F)cc2F)c(C#N)c1C 9256823 BWUITVCSHOUWIO-UHFFFAOYSA-N 292.310 3.767 30 40 CHEB CN(CC#C[C@@]1(C)CCCC(C)(C)O1)Cc1ccccc1 9486171 XURCARSQZHSMTG-LJQANCHMSA-N 285.431 3.860 30 40 CHEB N#CCn1cc(/C=N/Nc2ccccc2)c2ccccc21 409376476 YIMQWKLAETUMAQ-XDHOZWIPSA-N 274.327 3.611 30 40 CHEB N#CCC(=O)c1c[nH]c2cc(OCc3ccccc3)ccc12 95911145 PNKPBYZCKOHSDM-UHFFFAOYSA-N 290.322 3.843 30 40 CHEB C=CCO[C@@H]1CC2(CCN(C(C)=O)CC2)c2cc(C)ccc21 96241746 SCDYQERMBZBLSE-GOSISDBHSA-N 299.414 3.523 30 40 CHEB CCCCCCCCCC(=O)NCCCCCC(=O)O 97997852 YBIBDFKVNLYIKB-UHFFFAOYSA-N 285.428 3.888 30 40 CHEB C[C@@]1(C(Cl)(Cl)Cl)C=C(O)C(=O)C(Cl)=C1 2028947 YJQLSFSYWYXFIM-ZETCQYMHSA-N 275.946 3.510 30 40 CHEB O=C(/C=C\O/C=C/C(=O)c1ccccc1)c1ccccc1 33374013 LWJKKDKGPYSADF-HEEUSZRZSA-N 278.307 3.796 30 40 CHEB CCOc1ccccc1/C=N/c1nc2ccccc2n1C 349400 ZZKBVIZOPXBDJU-LDADJPATSA-N 279.343 3.723 30 40 CHEB N#Cc1ccc(OCc2ccccc2F)c(Cl)c1 6473791 MHPCVNBSCXUEGW-UHFFFAOYSA-N 261.683 3.930 30 40 CHEB C[C@H]1C[C@H](C)CN(c2oc(-c3cccs3)nc2C#N)C1 551191 PYGOOUQVAULJMR-QWRGUYRKSA-N 287.388 3.757 30 40 CHEB CCCCCCCCCCSc1n[nH]c(NC(C)=O)n1 8828603 OOBHNUMOYXOVJB-UHFFFAOYSA-N 298.456 3.996 30 40 CHEB aggregator CCCCCCCCN(CCCC)C(=O)CC(C)=O 103009611 OSZOCRBNRGIMGI-UHFFFAOYSA-N 269.429 3.955 30 40 CHEB C[C@H](C#N)OC(=O)c1cc2c(s1)-c1ccccc1CC2 5303453 BVRMAIJGFCIBCJ-SNVBAGLBSA-N 283.352 3.583 30 40 CHEB C[C@H](c1ccccc1)N(C)C(=O)/C=C/c1ccc(C#N)cc1 15597150 QDLABUQOVVUGAM-RDRICISKSA-N 290.366 3.791 30 40 CHEB Cc1cccc(C)c1NC(=S)N/N=C/c1ccsc1 7008008 KKUVJUMVSQXHMS-OVCLIPMQSA-N 289.429 3.685 30 40 CHEB CCc1[nH]c(=S)c(C#N)c(-c2ccccc2)c1C(=O)OC 49306 IFKFPGMKZWAKND-UHFFFAOYSA-N 298.367 3.632 30 40 CHEB CCCCCCCCOC(=O)[C@@H](O)c1ccccc1 100313278 PKGWAKBVSCEUMO-HNNXBMFYSA-N 264.365 3.624 30 40 CHEB Cc1ccccc1-c1noc(CNc2cccc(C#N)c2)n1 48345542 IZWFFAQQVXDBOE-UHFFFAOYSA-N 290.326 3.529 30 40 CHEB COc1ccc(/C=N/Nc2nc3ccccc3s2)cc1 4036765 UYABVUDGGULXKZ-MHWRWJLKSA-N 283.356 3.751 30 40 CHEB CCOc1cc(/C=N/Nc2ccccc2Cl)ccc1O 4926399 YICKFAKIQCERLI-LICLKQGHSA-N 290.750 3.890 30 40 CHEB C=C(C)COc1cccc(C(=O)NCc2ccc(F)cc2)c1 8570631 QTBZFPOIOGHWAZ-UHFFFAOYSA-N 299.345 3.711 30 40 CHEB CCCC[C@@H](CC)[C@@H](O)C#Cc1ccc(F)c(F)c1 95631848 YXNYGNVXXPEIMW-CJNGLKHVSA-N 266.331 3.894 30 40 CHEB C/C(=N\Nc1ccc(C)c(Cl)c1)c1ccccn1 5163483 QKVVPYLSQRHWMZ-GZTJUZNOSA-N 259.740 3.880 30 40 CHEB CCN(CC)C[C@H](C)C(=O)/C=C\c1ccc(C)cc1 17176627 QMNMATWYJRKCMF-SSCKCOOKSA-N 259.393 3.555 30 40 CHEB CCCCCCCC/N=C(/S)NCCN1CCCCC1 17413970 ZKUBYEOCFYGKNL-UHFFFAOYSA-N 299.528 3.708 30 40 CHEB Cc1ccc2cc(C#N)c(N3CCC(C)CC3)nc2c1 19096740 NIJISYXFLCROHM-UHFFFAOYSA-N 265.360 3.651 30 40 CHEB Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)o1 20502216 JGFBHBHXLJQMOK-UHFFFAOYSA-N 293.301 3.910 30 40 CHEB COC(=O)[C@H]1CCCC/C(=C\c2ccc(Cl)cc2)C1=O 51329884 VNINQEWYPQDJIV-WONIAPNHSA-N 292.762 3.656 30 40 CHEB CCOC(=O)[C@@H](C#N)C1(c2ccccc2)CCCCC1 1567708 IEAFBALWZCEACF-OAHLLOKOSA-N 271.360 3.591 30 40 CHEB Cc1cccc(NC(=S)N/N=C2\CCC[C@@H](C)C2)c1 588183 APWFVTZKOXSDMG-YVYFARNLSA-N 275.421 3.848 30 40 CHEB Cc1cccc(C)c1NC(=S)N/N=C1/C[C@H]2CC=C[C@H]12 13144008 FCGGAAUHJYVYHQ-PWCSFYDTSA-N 285.416 3.542 30 40 CHEB COc1ccc(/C=N/Nc2ccc(Cl)cc2)cc1 5158627 XFQDBSBABMJRQE-MHWRWJLKSA-N 260.724 3.795 30 40 CHEB Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21 408806570 BIGSGUICONHDDD-UHFFFAOYSA-N 287.318 3.641 30 40 CHEB C=C[C@H]1CN2CC[C@H]1C[C@H]2Cc1ccnc2ccccc12 64633656 UFJOYVQIDSNLHC-ZOBUZTSGSA-N 278.399 3.674 30 40 CHEB in-vitro Cc1cc(Br)cc(C#N)c1OCC(C)C 225287036 OZHSJGUHENXHAI-UHFFFAOYSA-N 268.154 3.664 30 40 CHEB N#CCCCCOc1cc(Br)cc(F)c1F 95734051 WXAKTCYHLQHISH-UHFFFAOYSA-N 290.107 3.800 30 40 CHEB Cc1cc(C)c(C#CCO[C@H]2CCCCO2)cc1C 95633891 WYWAQCRCRDEBKQ-KRWDZBQOSA-N 258.361 3.507 30 40 CHEB CCC(=O)Nc1cccc(/N=C/c2cccc(C)c2O)c1 5950763 OJCFVBNXYDQNAO-WOJGMQOQSA-N 282.343 3.800 30 40 CHEB C=CC[C@@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)OCC 245238881 CACJCUPMUVMXLG-UNXZOJFXSA-N 290.403 3.693 30 40 CHEB CCc1ccccc1Nc1ccc([N+](=O)[O-])cc1C#N 8703020 CIKPMNYUXXLKHO-UHFFFAOYSA-N 267.288 3.772 30 40 CHEB CN(Cc1c(F)cccc1Cl)C(=O)C1(C#N)CCCC1 20962233 XWUCJDCYFINEGE-UHFFFAOYSA-N 294.757 3.521 30 40 CHEB CC#C[C@H](Cc1ccccc1)OC(=O)Nc1ccccc1 343727 RBGREFJAKPORHV-QGZVFWFLSA-N 279.339 3.870 30 40 CHEB COc1cc(C(=O)/C=C/c2ccc(C)cc2C)ccc1O 8322741 RXUPUWRXOUAWDI-SOFGYWHQSA-N 282.339 3.914 30 40 CHEB Cc1ccc(C(=O)[C@@H](C)Oc2ccc(C#N)cc2)cc1C 3287103 ADKBAQFPONFDTK-CQSZACIVSA-N 279.339 3.825 30 40 CHEB Cc1ccccc1N(C=O)/C=C1\Sc2ccccc2C1=O 2419674 CQFNKIHHASLVBU-YBEGLDIGSA-N 295.363 3.788 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccc(C)o2)cc1C 11332958 JFLNLLXXYFCADZ-FNORWQNLSA-N 256.301 3.801 30 40 CHEB N#Cc1cccc(C(=O)Oc2ccccc2C(F)(F)F)c1 12816255 IPDGPFPVLPSLKD-UHFFFAOYSA-N 291.228 3.796 30 40 CHEB Cc1cccc(Nc2nnc(S[C@@H](C)C#N)s2)c1C 3463353 LYMWFICUFJEJFA-VIFPVBQESA-N 290.417 3.903 30 40 CHEB CCO/N=C1\C[C@@H](C)Cc2nnc(-c3ccc(C)cc3)cc21 5194970 QRTPZXZLQCYUOQ-OADOCSNJSA-N 295.386 3.775 30 40 CHEB c1ccc2c(c1)CC(=NNc1nc3ccccc3s1)C2 7894767 JMIZZLWCNKWBJI-UHFFFAOYSA-N 279.368 3.863 30 40 CHEB C[C@@H](NCc1ccc(F)cc1)c1ccc(C#N)cc1 19943606 GBCCGAAFWOAGNO-GFCCVEGCSA-N 254.308 3.548 30 40 CHEB CCOCc1cccc(NCc2cccc(C#N)c2)c1 89988678 OUYBTNKUDRZCSA-UHFFFAOYSA-N 266.344 3.707 30 40 CHEB Cc1ccc2c(c1)/C(=N/Nc1ccc(Cl)cc1C)C(=O)N2 223723048 IHYBAPVXUGUSPW-UHFFFAOYSA-N 299.761 3.725 30 40 CHEB C=CCOc1cccc(NC(=O)Cc2ccc(CC)cc2)c1 223464429 XCHSHVQWLNVMNR-UHFFFAOYSA-N 295.382 3.995 30 40 CHEB CCCC[C@H](CC)[C@H](O)C#Cc1cc(OC)ccc1OC 95632952 ZTQQMCPUCMDBNK-WMLDXEAASA-N 290.403 3.633 30 40 CHEB C[C@@](O)(C#Cc1ccc(Cl)cc1)c1ccccc1 95631823 YWXXJGJYHPNMOP-MRXNPFEDSA-N 256.732 3.599 30 40 CHEB C=CCNCc1ccc(OCc2cccc(C)c2)c(OC)c1 16349304 GNODOEXNQXHYNF-UHFFFAOYSA-N 297.398 3.858 30 40 CHEB c1ccc(N/N=C(\c2ccccc2)c2ccccn2)cc1 16450753 YHAQDVBVFQLYTA-DYTRJAOYSA-N 273.339 3.946 30 40 CHEB CCOc1ccc(/C=N/Nc2ccc(Cl)cc2)c(O)c1 4926503 PPIZYJSMVFJZQE-LICLKQGHSA-N 290.750 3.890 30 40 CHEB CCCCCCCCn1c(CO)nc2ccccc21 50704858 KRKNGUJCQSTLML-UHFFFAOYSA-N 260.381 3.889 30 40 CHEB COc1cccc2cc([C@H](C)Nc3ccc(C#N)cn3)oc12 26713248 QZXQVYCZJSTMNH-NSHDSACASA-N 293.326 3.881 30 40 CHEB Cc1cc(C)c(/N=C2\C(=O)Nc3ccccc32)c(C)c1 13511511 JEYHFTVXKOVCAF-UHFFFAOYSA-N 264.328 3.685 30 40 CHEB C=CCc1c(C)nc2c(Cl)cccc2c1SC(=N)N 4793018 VSBVUOYTLHZMQX-UHFFFAOYSA-N 291.807 3.911 30 40 CHEB CCN(CC)c1ccc(/C=N/Nc2cccc(C)c2)c(O)c1 4867213 UJOCDIJCGVFGHE-CPNJWEJPSA-N 297.402 3.993 30 40 CHEB C/N=C(/NCc1ccc(Cl)cc1)c1ccccc1 6904395 NXTKVPLEUKUQME-UHFFFAOYSA-N 258.752 3.506 30 40 CHEB Clc1ccc(/N=C2/SC[C@H]3CCCCN23)cc1 18058901 IUHIEDNDUXHRCG-ODHUPUGDSA-N 266.797 3.929 30 40 CHEB N#CCC(=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 72333504 DIHLRTDNJORYKT-UHFFFAOYSA-N 297.383 3.541 30 40 CHEB CCn1c(C)cc(/C=N/c2ccc(C(=O)OC)cc2C)c1C 409074944 OVZITPHWWHZDKS-YBFXNURJSA-N 298.386 3.970 30 40 CHEB CC1(C)OB(C2=CC[C@@H](OC(F)(F)F)CC2)OC1(C)C 307332706 PZXGTQINONARDW-SNVBAGLBSA-N 292.106 3.633 30 40 CHEB N#CCCCCOc1cc(F)c(Br)cc1F 95734211 TYJPVKDGVIIORF-UHFFFAOYSA-N 290.107 3.800 30 40 CHEB CCOC(=O)c1ccccc1Sc1ccccc1C#N 95915974 MQELRTJDBUVIIN-UHFFFAOYSA-N 283.352 3.886 30 40 CHEB CC(/C=N/Nc1ccc(C)cc1)=N/Nc1ccccc1 6212372 DTVKCVHJAUAIRW-XFDFJKANSA-N 266.348 3.881 30 40 CHEB O=C1/C(=C/Nc2ccc([N+](=O)[O-])cc2)Sc2ccccc21 100479622 XDLIBYCMBFEMAR-ZROIWOOFSA-N 298.323 3.837 30 40 CHEB CC(C)(C)c1ccc(O)c(NC(=O)c2cccc(C#N)c2)c1 21006546 ZDNMGXNBXOIPQL-UHFFFAOYSA-N 294.354 3.814 30 40 CHEB O=[N+]([O-])c1ccc(/C=N\Nc2ccccc2Cl)cc1 33600704 GHDQBPNQHKFIQG-DHDCSXOGSA-N 275.695 3.694 30 40 CHEB COc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1F 57645206 OZZVPLQVEPKSAL-XBXARRHUSA-N 274.266 3.870 30 40 CHEB C=CCNc1oc(/C=C/c2ccc(OCC)cc2)nc1C#N 8323883 OTNWHOZYYIKXNJ-JXMROGBWSA-N 295.342 3.713 30 40 CHEB O=C(/C=C/c1ccc(Cl)cc1)c1ccc2c(c1)OCO2 5129091 XCQPLWRKVKRYTP-XVNBXDOJSA-N 286.714 3.965 30 40 CHEB CCN1C(=O)/C(=N\Nc2ccccc2Cl)c2ccccc21 5163545 SXLZINAUWRSMBZ-CYVLTUHYSA-N 299.761 3.523 30 40 CHEB C=CCOc1cc(C(=O)NCc2ccco2)cc2occc12 72240236 ZFCLXATXQBCSSG-UHFFFAOYSA-N 297.310 3.521 30 40 CHEB C=CCN(C(=O)c1ccc2oc(C)nc2c1)c1ccccc1 408730524 HHUWFALQVFRQCL-UHFFFAOYSA-N 292.338 3.969 30 40 CHEB C#CC[N+](C)(C)C/C(Cl)=C(/Cl)c1ccccc1 3205192 QJPPTBPIYMPIET-YPKPFQOOSA-N 269.195 3.542 30 40 CHEB C=CC[C@@H](OC(=O)C=C(C)C)c1ccc2c(c1)OCO2 5601426 PGNFTXZCPJRPOR-CYBMUJFWSA-N 274.316 3.542 30 40 CHEB C=C(OC)[C@@H]1CC(c2ccc(F)cc2)=NN1c1ccccc1 5320078 AMWJQUUOXRRUIB-SFHVURJKSA-N 296.345 3.969 30 40 CHEB CC[C@H](C)C/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16927859 IDWRVKRTUHQZTE-SUFRGBFDSA-N 294.311 3.727 30 40 CHEB O=[N+]([O-])[C@H]1CCCC/C1=N\c1cccc(Cl)c1 18057944 QAMKGOKFLRZGTL-SEVUAYLXSA-N 252.701 3.632 30 40 CHEB N#Cc1cc([N+](=O)[O-])ccc1Sc1nc2ccccc2o1 8731124 HFLSHBKPFIXCSK-UHFFFAOYSA-N 297.295 3.759 30 40 CHEB CC(=O)Nc1ccc(N/C(C)=C/C(=O)c2ccccc2)cc1 100245773 ZFDBAHKBTNEPFX-OUKQBFOZSA-N 294.354 3.844 30 40 CHEB Oc1cccc(/C=N/NCc2c(Cl)cccc2Cl)c1 9196135 FMYOQIDGRVJOIM-CAOOACKPSA-N 295.169 3.823 30 40 CHEB N#Cc1nc(-c2ccccc2)oc1N/N=C/c1cccs1 27016300 SZWVRQOTQMCIHH-LICLKQGHSA-N 294.339 3.721 30 40 CHEB Fc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 4063503 FIQZKWPZUNMPKC-FBCYGCLPSA-N 283.228 3.686 30 40 CHEB c1ccc2c(NN=C3CCCCCC3)nncc2c1 6942732 ORRDGAKAGKNECJ-UHFFFAOYSA-N 254.337 3.752 30 40 CHEB O=C(/C=C/c1csc(Br)c1)c1cccnc1 31823873 NLEQRDIICCKAOV-ONEGZZNKSA-N 294.173 3.802 30 40 CHEB CCC(CC)(CCC#N)CN[C@H]1CCOC(C)(C)C1 32517953 DRBVALVPBGKTAH-AWEZNQCLSA-N 266.429 3.644 30 40 CHEB N#CC1(c2ccc(NC(=O)c3ccc(F)cc3)cc2)CC1 222946606 LCWJFZIDQANUMX-UHFFFAOYSA-N 280.302 3.633 30 40 CHEB N#Cc1cccc(OCCCC(F)(F)C(F)(F)F)c1 1083811827 WAZBOWJFRGPQTH-UHFFFAOYSA-N 279.208 3.915 30 40 CHEB C=C(C)Cn1cc(/C=C2/SC(=O)NC2=O)c2ccccc21 16138609 DBRFUBSXNHWTKQ-VGOFMYFVSA-N 298.367 3.541 30 40 CHEB N#C[C@@H]1c2ccccc2C=CN1C(=O)c1ccccc1F 104454 FASNABDNAHAYDM-MRXNPFEDSA-N 278.286 3.517 30 40 CHEB CC1=CC(=O)C(C(C)C)=C/C1=N\C(=O)c1ccc(C)cc1 13115232 CQZRFXNAGTXDIN-KNTRCKAVSA-N 281.355 3.688 30 40 CHEB biogenic CC1(C)[C@H]([C@H]2C=CC(=O)CC2)CCC2=CC(=O)CC[C@@H]21 4722235 CLCQBWOMWTYTPG-ZLIFDBKOSA-N 272.388 3.863 30 40 CHEB Cc1ccccc1-c1nc(C#N)c(N2CCC(C)CC2)o1 535897 FCWLHRRLZFKYFE-UHFFFAOYSA-N 281.359 3.758 30 40 CHEB C[C@H]1CCc2c(sc(NC(=O)C(C)(C)C)c2C#N)C1 570347 YCKHYXLLWWZYJB-VIFPVBQESA-N 276.405 3.729 30 40 CHEB C=CCc1cc(C(=O)NCc2cccc(C)c2)ccc1OC 10448332 GPKFVQSXBQELDJ-UHFFFAOYSA-N 295.382 3.662 30 40 CHEB COc1cccc(/C=N/O)c1OCc1ccc(Cl)cc1 103851228 BADAWWJXNXIIOF-RQZCQDPDSA-N 291.734 3.736 30 40 CHEB C/C(=C\C(=O)C(F)(F)F)Nc1cc(C)cc(C)c1 13858378 ITPASGJPVKYPDB-JXMROGBWSA-N 257.255 3.751 30 40 CHEB Cc1ccccc1N(C(=O)c1cccc(C#N)c1)C(C)C 78554854 JTRVHEIBXJDZIS-UHFFFAOYSA-N 278.355 3.922 30 40 CHEB N#Cc1ccc(SC[C@@H](O)CC(F)(F)F)c(Cl)c1 189394263 OOCIVEYJAIPYFG-QMMMGPOBSA-N 295.713 3.617 30 40 CHEB N#CCCCCOc1cc(F)ccc1Br 89064045 WZRAEWJPNNFGEO-UHFFFAOYSA-N 272.117 3.661 30 40 CHEB COc1ccc(Cl)cc1C#C[C@@](C)(O)c1ccccc1 95631542 ZPHHLXTZDDTWLQ-QGZVFWFLSA-N 286.758 3.608 30 40 CHEB COc1ccc(/C=[N+](\[O-])c2ccc(Cl)cc2)cc1 558968 GPOIQIIVRDVBEB-YBEGLDIGSA-N 261.708 3.610 30 40 CHEB COc1ccc(COc2ccc(C#N)cc2Cl)cc1F 7856796 ISPOSACLVYZJAE-UHFFFAOYSA-N 291.709 3.938 30 40 CHEB Cc1ccc(C(=O)/C=C/Nc2ccccc2C(=O)O)cc1 6255929 VJJNXNVWNAZLNU-ZHACJKMWSA-N 281.311 3.502 30 40 CHEB N#Cc1ccc(F)c(CSc2ccccc2C(=O)O)c1 12976525 FYAWKXNNMIHDMI-UHFFFAOYSA-N 287.315 3.688 30 40 CHEB CCc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C 20389394 WYKFMQVTLGCOQL-UHFFFAOYSA-N 271.751 3.727 30 40 CHEB O=C(Nc1ccccn1)c1ccc(C#Cc2ccccc2)cc1 8718852 VJUZHGBQFUSCJK-UHFFFAOYSA-N 298.345 3.734 30 40 CHEB CCCOc1ccc(C(C)=O)cc1CSCCC#N 4327533 DPNIKXYNZQXKBP-UHFFFAOYSA-N 277.389 3.825 30 40 CHEB CNc1ccccc(C(=O)/C=C/c2ccc(C)c(C)c2)c1=O 4667382 KUROKIAHNLTJKC-ZHACJKMWSA-N 293.366 3.601 30 40 CHEB O=C(/C=C/NCc1ccc(F)cc1)c1ccc(Cl)cc1 4813133 DZRNYJSDJJJLHO-MDZDMXLPSA-N 289.737 3.965 30 40 CHEB Cc1nn(C)c(C)c1C(=O)/C=C/c1ccc(OC(C)C)cc1 6920995 PMCHUYSIPHRBCD-DHZHZOJOSA-N 298.386 3.720 30 40 CHEB C[C@H](NC(=O)c1ccc(C#N)cc1)c1cc2ccccc2o1 8237771 NRMRRJXFTPVIIO-LBPRGKRZSA-N 290.322 3.795 30 40 CHEB CCOc1ccccc1/C=C/C(=O)c1ccc(O)c(OC)c1 8322729 HUZGIMXHGCSLTR-CSKARUKUSA-N 298.338 3.696 30 40 CHEB N#CCC(=O)Nc1nc(-c2ccc3ccccc3c2)cs1 41569215 OFQQTJKSWPXQFP-UHFFFAOYSA-N 293.351 3.815 30 40 CHEB C/C(=N\N=c1/[nH]c2ccccc2s1)Nc1ccc(C)cc1 13282678 QZJUOMDGCDAMBT-UHFFFAOYSA-N 296.399 3.884 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccccc2C)cc1OC 8322505 JKMRTOZNTGQUBG-CSKARUKUSA-N 282.339 3.908 30 40 CHEB Cc1ccc([C@H]2O[C@@]23CCc2ccccc2C3=O)cc1 163808 BGGAPEMJYSEKNM-QZTJIDSGSA-N 264.324 3.634 30 40 CHEB C=CCCOc1cc(Br)cc(F)c1F 219927782 UKVNBZIIYMUSFL-UHFFFAOYSA-N 263.081 3.682 30 40 CHEB CCCc1ccc(C(=O)/C=C2\C(=O)Nc3ccccc32)cc1 547773 QURYCQIXPCENKQ-VBKFSLOCSA-N 291.350 3.858 30 40 CHEB N#CCC[C@@H](C#N)CN1CCC[C@@H]1c1ccc(Cl)cc1 28918541 MSTOYVNTAJYNRW-XJKSGUPXSA-N 287.794 3.920 30 40 CHEB N#Cc1cccc(NC(=O)C2C3CC4CC(C3)CC2C4)c1 12804431 MWLSCCUULQWVDG-UHFFFAOYSA-N 280.371 3.569 30 40 CHEB CN(C)c1ccc(/C=C/C(=O)[C@H]2C[C@H](CC#N)C2(C)C)cc1 4478058 MABQUJOTXRTTCV-LEJBJHNTSA-N 296.414 3.911 30 40 CHEB N#Cc1cnc(Cl)c2cc(Br)sc12 77011548 KKLKBFNWWLKRCD-UHFFFAOYSA-N 273.542 3.584 30 40 CHEB C(=N\Nc1ccccc1)\c1nnsc1-c1ccccc1 13407851 IRFITCFAXJQRDV-WJDWOHSUSA-N 280.356 3.651 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1O 5918165 IATZESCYNFYSEI-KRXBUXKQSA-N 288.730 3.950 30 40 CHEB COc1cc(/C=N/c2ccc(C)c(C)c2)ccc1OC(C)=O 68336 KKOBTWPRTYJYBI-YBFXNURJSA-N 297.354 3.988 30 40 CHEB CC(=O)Oc1ccc(/C=C2/Sc3ccccc3C2=O)cc1 315438 XIOBFTGKFOVORM-MHWRWJLKSA-N 296.347 3.941 30 40 CHEB CN1/C(=C\C(=O)c2cccnc2)C(C)(C)c2ccccc21 8654480 IKLHALRILQBKSP-BOPFTXTBSA-N 278.355 3.576 30 40 CHEB C[N+](C)(C)CCCN=C=C(c1ccccc1)c1ccccc1 1655955 IADHOIIMFSXXDN-UHFFFAOYSA-N 293.434 3.884 30 40 CHEB O=C(CF)N(O)c1ccc(/C=C\c2ccccc2)cc1 4995036 YMRIBQFQMYWELA-SREVYHEPSA-N 271.291 3.549 30 40 CHEB C[C@@H](c1cccs1)N(C)C(=O)/C=C/c1ccc(C#N)cc1 33235526 FTJGTAJOGUPTPG-LXKVQUBZSA-N 296.395 3.853 30 40 CHEB N#Cc1ncc(-c2ccccc2F)cc1C(F)(F)F 47203964 ZZXDZXARAYMWBA-UHFFFAOYSA-N 266.197 3.778 30 40 CHEB Cc1ccc(C)c(C(=O)/C=C/Nc2ccccc2C#N)c1 44844424 WPAZKVUOUXUQPL-MDZDMXLPSA-N 276.339 3.984 30 40 CHEB CCSc1oc(-c2ccc(Cl)cc2)nc1C#N 72427753 LQHFLOPBUJJJGS-UHFFFAOYSA-N 264.737 3.979 30 40 CHEB C=CCN(Cc1ccc(Cl)nc1)Cc1cccc(C#N)c1 69221479 UFVBFCQGKYKJMZ-UHFFFAOYSA-N 297.789 3.795 30 40 CHEB CON(/C=C1\C(=O)[C@]2(C)CC[C@H]1C2(C)C)c1ccccc1 33368416 HRFIHUOLFYANGY-CQGBEHSFSA-N 285.387 3.964 30 40 CHEB N#C[C@H]1CCC[C@@H](Nc2ccc(SCCCO)cc2)C1 252499615 SCVMXRDKWAUQJV-DZGCQCFKSA-N 290.432 3.655 30 40 CHEB [O-]/[N+](=C\c1cccc(Br)c1)c1ccccc1 78426 DCKNVCGEVCOCIN-GDNBJRDFSA-N 276.133 3.710 30 40 CHEB O=C(/C=C\c1ccc(Cl)cc1)[C@]12CCCC[C@@H]1O2 105255786 DZUGPBOOSZGKFQ-XDHNQJSPSA-N 262.736 3.634 30 40 CHEB N#C[C@H]1c2ccccc2C=CN1C(=O)C1CCCCC1 5903759 JWPNWJHYPZYBFC-INIZCTEOSA-N 266.344 3.644 30 40 CHEB CC(C)Oc1ccccc1C=C1C(=O)c2ccccc2C1=O 371655 PFEZYMIDMXEHTB-UHFFFAOYSA-N 292.334 3.936 30 40 CHEB O=C(/C=C/N1CCCCCC1)c1ccc(OC(F)F)cc1 2790916 DTPUFNLEHIHJBO-FMIVXFBMSA-N 295.329 3.860 30 40 CHEB CC(=O)/C=C/c1ccc(OCCCN2CCCCC2)cc1 12351472 OHMFJLJABNMKQH-VOTSOKGWSA-N 287.403 3.544 30 40 CHEB CC(C)N[C@]12CCC[C@@H](C1)C1=C(CC(C)(C)CC1=O)O2 100360516 BSUYEAGGBWCTHF-SJCJKPOMSA-N 277.408 3.544 30 40 CHEB C[C@H](NC(=O)c1cccc(C#N)c1)c1ccccc1Cl 3357765 JMGDWPIVCYPXHV-NSHDSACASA-N 284.746 3.703 30 40 CHEB O=C(/C=C/c1ccc(OC(F)F)cc1)c1ccc(O)cc1 5128094 JXLLYTXAASRALG-XCVCLJGOSA-N 290.265 3.890 30 40 CHEB C[C@@H]1CCC[C@@H](C)N1/N=C/c1ccccc1Cl 4551622 SGUIEVJNEOBDHX-DYBVGFEPSA-N 250.773 3.937 30 40 CHEB C[C@@H](/N=C(\O)CN(C)Cc1cccs1)c1ccccc1 82098428 UIEYLFVYBVUYAO-CYBMUJFWSA-N 288.416 3.898 30 40 CHEB C[N+]1(CC(=O)OCCCC2CCCCC2)CCCCC1 39379221 OTNXNCKZCALLJH-UHFFFAOYSA-N 282.448 3.521 30 40 CHEB COc1ccccc1/C=C/C(=O)c1ccccc1C 71977128 QZZCRXRXEHQASI-VAWYXSNFSA-N 252.313 3.900 30 40 CHEB CC1(C)COc2ccc(C(=O)/C=C/c3ccco3)cc2OC1 225371783 HJPCITPGOOGODD-VOTSOKGWSA-N 298.338 3.973 30 40 CHEB CC(C)NC[C@H](S)COc1cccc2ccccc12 584577844 DLTXOERGBQIRPV-AWEZNQCLSA-N 275.417 3.515 30 40 CHEB C=C(C)Cn1c(CN2CCCCCC2)nc2ccccc21 15831896 IAYTWVSRQOXVQK-UHFFFAOYSA-N 283.419 3.988 30 40 CHEB O=[N+]([O-])c1ccc(/N=C\c2ccc(Cl)cc2)cc1 18179852 SAQJFGNBQLBYDF-DHDCSXOGSA-N 260.680 3.999 30 40 CHEB C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3C=C[C@]21C 254015101 CCCIJQPRIXGQOE-MANSERQUSA-N 284.399 3.719 30 40 CHEB CC(C)(C)c1nc(COc2ccccc2C#N)cs1 40090158 OXADTICXVSSDHB-UHFFFAOYSA-N 272.373 3.891 30 40 CHEB CC(C)(C)CC(=O)[C@H](C#N)c1ccc(C(F)(F)F)cn1 41555293 VHJXXGUYJOXZLO-SNVBAGLBSA-N 284.281 3.713 30 40 CHEB Cc1ccccc1N/N=C1\SC(=N)N=C1c1ccccc1 108420357 XBSOBUOBFYWCMH-ODQBTOOBSA-N 294.383 3.891 30 40 CHEB Cc1cc(Cl)c2c(c1)C(=N\O)/C(=C\c1ccco1)O2 104311989 RKXBYZLTAYVGCO-WTHIONNESA-N 275.691 3.853 30 40 CHEB C=C(C)c1cccc(C(C)(C)NC(=O)N(C)CCC#N)c1 3204511 KCZISMZZJSNLAS-UHFFFAOYSA-N 285.391 3.510 30 40 CHEB CCCCCCCC[C@@H](CCOC(C)=O)COC(C)=O 100298513 RMADKZFZBOYBBL-INIZCTEOSA-N 286.412 3.870 30 40 CHEB CC(C)(C#N)c1ccc(NC(=O)Cc2ccccc2F)cc1 25438314 BOXMVKUOVGNVNS-UHFFFAOYSA-N 296.345 3.808 30 40 CHEB C[C@H](Cc1ccccc1Cl)Nc1ccc(C#N)cn1 49320920 LXHFBCIZGTZDHH-LLVKDONJSA-N 271.751 3.650 30 40 CHEB N#CCC/C=N/Nc1ccc(OCc2ccccc2)cc1 4350389 YKCFPWZBONEVBP-CPNJWEJPSA-N 279.343 3.967 30 40 CHEB Brc1ccccc1C#Cc1ccccc1 95915247 IFCMLNNQRSTEGN-UHFFFAOYSA-N 257.130 3.849 30 40 CHEB C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@@H]12 253618128 RSIHSRDYCUFFLA-YLXRRXKZSA-N 286.415 3.655 30 40 CHEB COc1cccc2cc3c(cc12)C(=O)C(C)=C(C)C3=O 1583528 CCJCDVZUTKGBGC-UHFFFAOYSA-N 266.296 3.564 30 40 CHEB CCCCCCCCC[C@H]1OC[C@H](COCC)O1 1676088 MLLVLMAYMFVOSY-GJZGRUSLSA-N 258.402 3.905 30 40 CHEB C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N1CCc3ccccc31)C2 1805571 QTGMJZNXKBXVIY-KXBFYZLASA-N 281.399 3.958 30 40 CHEB Cc1sc(NC(=O)c2ccc(F)c(F)c2)c(C#N)c1C 23294583 VDEGOLOMPFJYRX-UHFFFAOYSA-N 292.310 3.767 30 40 CHEB C[C@@H]1CCC[C@H](/N=C(\O)[C@@H](c2ccccc2)N(C)C)C1 48314166 MPICTCIXWJIHQS-VNQPRFMTSA-N 274.408 3.825 30 40 CHEB N#Cc1ccc(C(=O)c2cccc(Br)c2)cc1 2567531 OWRWIODKQYJOJI-UHFFFAOYSA-N 286.128 3.552 30 40 CHEB C=CCN(CC=C)C(=O)[C@H](C)Oc1cccc2ccccc12 27974640 AEIJGPXWVOMYAU-HNNXBMFYSA-N 295.382 3.808 30 40 CHEB CSc1ccc(Cl)c(C(=O)N(C)C2(C#N)CCC2)c1 49314242 KJLBMQQWVVEAJH-UHFFFAOYSA-N 294.807 3.580 30 40 CHEB CCCCO/N=C1\C(=O)N(c2ccccc2)c2ccccc21 4013157 PSZSVHMSWFYWPG-ZPHPHTNESA-N 294.354 3.886 30 40 CHEB COc1ccc(C)cc1Nc1nc(C)cc(C)c1C#N 6233512 MJBQJOMVOUYADS-UHFFFAOYSA-N 267.332 3.631 30 40 CHEB N#Cc1ccc(NCc2cccc(C(F)(F)F)c2)nc1 19427883 VFOGTRGETURNOS-UHFFFAOYSA-N 277.249 3.584 30 40 CHEB Cc1cccc(/N=C/c2ccccc2OCC(=O)O)c1C 409203910 ZVFCRSKVIVAWLH-VCHYOVAHSA-N 283.327 3.517 30 40 CHEB CCCCCCCNCc1cc(C)nn1CCC 256052735 OLINSDQYCJWWSB-UHFFFAOYSA-N 251.418 3.662 30 40 CHEB O=C(O)c1ccc(/N=C\c2ccc(Cl)cc2)cc1 15772252 XTGYZPWVGUMIHQ-SXGWCWSVSA-N 259.692 3.789 30 40 CHEB CC(=O)/C(=C\c1ccc(N(C)C)cc1)C(=O)c1ccccc1 16957431 FKIAMBAPWGKHRW-QGOAFFKASA-N 293.366 3.608 30 40 CHEB Cc1cc(Cl)ccc1Oc1nccc(N(C)C)c1C#N 20218588 XEJVOVDZHOXUAT-UHFFFAOYSA-N 287.750 3.773 30 40 CHEB CC(=O)Nc1ccc([C@H](C#N)[C@H](C#N)c2ccccc2)cc1 1598814 XSRMNWACUXJOBY-MSOLQXFVSA-N 289.338 3.560 30 40 CHEB Cc1ccc(N2C[C@H](O)CS/C2=N/c2ccccc2)cc1 102146283 IRCWLAMWDHOEGQ-FWSRSQSESA-N 298.411 3.597 30 40 CHEB Cc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)s1 28225683 VZOZTBWGDBNVSR-UHFFFAOYSA-N 276.386 3.859 30 40 CHEB CSc1ccc([C@@H](C)NC(=O)c2cccc(C#N)c2)cc1 27159881 XGBOIVCVIRWUHY-GFCCVEGCSA-N 296.395 3.771 30 40 CHEB Cc1ccc2c(c1)/C(=N/OCc1ccccc1)C(O)=N2 11102800 PLAILGFJVQLLAO-UHFFFAOYSA-N 266.300 3.518 30 40 CHEB N#Cc1ccccc1OCc1ccc(F)c2cccnc12 24569662 FEQUEVHIBCYTMJ-UHFFFAOYSA-N 278.286 3.825 30 40 CHEB C=CCC(CC=C)C(=O)N[C@@H]1CCC[C@H](SC)C1 79101843 ZTTTXTFTJXUDIA-KGLIPLIRSA-N 267.438 3.545 30 40 CHEB Cc1cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c(C)n1C 408779446 FAJKVQWSCADXMA-LZYBPNLTSA-N 291.738 3.954 30 40 CHEB Nc1cccc(C#Cc2ccccc2OC(F)(F)F)c1 37547772 MUWIXAJMJBMGCY-UHFFFAOYSA-N 277.245 3.567 30 40 CHEB [N-]=[N+]=Nc1cccc(NC(=O)Cc2ccccc2)c1 223065125 RGHXSPIWKYTDJJ-UHFFFAOYSA-N 252.277 3.810 30 40 CHEB CCN1c2cc(OC)c(C#N)cc2C(C)=CC1(C)C 223792989 OGVCWMZQHOIWHI-UHFFFAOYSA-N 256.349 3.589 30 40 CHEB Cc1n[nH]c(C)c1/C=C/C(=O)c1cccc(C(F)(F)F)c1 40114062 ZHWCVZOAVADGLC-VOTSOKGWSA-N 294.276 3.941 30 40 CHEB C#CCOc1ccc(CNc2cccc(C)c2)cc1 237694035 QXZHEYDADROSAP-UHFFFAOYSA-N 251.329 3.619 30 40 CHEB CCOc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1OC 6338457 AZMNFNUSAHWFNK-ONNFQVAWSA-N 298.338 3.696 30 40 CHEB CC1=NN([C@@H](C#N)c2ccco2)[C@H](c2ccccc2)C1 4770503 RHVNKVLKZPTBPV-GJZGRUSLSA-N 265.316 3.667 30 40 CHEB C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC/C2=N\N 12371958 GWWXKVVUGDVQGO-XDHHWXRJSA-N 284.403 3.563 30 40 CHEB Cc1ccc(/N=C/c2c[nH]c3ccccc23)c(O)c1 47188 RWUOFLQCFWKZQH-VCHYOVAHSA-N 250.301 3.933 30 40 CHEB c1ccc(CN2CCC(=NNc3ccccc3)CC2)cc1 358460 CTSVHRMWZJAAMG-UHFFFAOYSA-N 279.387 3.751 30 40 CHEB CSc1ncc(SC)c(Nc2ccc(C#N)cc2)n1 1685270 MDSGASYOBUBORZ-UHFFFAOYSA-N 288.401 3.536 30 40 CHEB CC(C)Cc1nc(Cl)c(C#N)c2c1COC(C)(C)C2 495005 OVYOGGOEOZNTMY-UHFFFAOYSA-N 278.783 3.656 30 40 CHEB Clc1ccc(CN/N=C/c2cccs2)cc1 10118903 GJKZKOGBFSDNKH-OQLLNIDSSA-N 250.754 3.525 30 40 CHEB COc1cccc(C(=O)N(CCC#N)c2ccc(C)cc2)c1 58251068 QVCTXXZAFFBIBT-UHFFFAOYSA-N 294.354 3.564 30 40 CHEB Cc1cc(C)c(/C=N\Nc2ccc([N+](=O)[O-])cc2)c(C)c1 34704023 WWGMYRPGZIEEEA-YVLHZVERSA-N 283.331 3.966 30 40 CHEB O=C(/C=C/c1cc(F)ccc1F)c1cccc([N+](=O)[O-])c1 40139505 CNWBJWVNKCIBFJ-QPJJXVBHSA-N 289.237 3.769 30 40 CHEB N#C[C@@H]1CCC[C@@H](Nc2ccc(SCCCO)cc2)C1 252499617 SCVMXRDKWAUQJV-UKRRQHHQSA-N 290.432 3.655 30 40 CHEB CCc1ccc2c(c1)NC(=O)/C2=N\OCC1CCCCC1 42750324 LXSOPRKXAJGYCK-UHFFFAOYSA-N 286.375 3.502 30 40 CHEB COc1cccc(/N=C(\C)c2cc3ccccc3oc2=O)c1 5371155 JNHKUEUDNPOFHN-XDHOZWIPSA-N 293.322 3.942 30 40 CHEB S=C(N/N=C\c1ccc(Cl)s1)Nc1ccccc1 208912731 FSXVLHBFCHNFOZ-ZSOIEALJSA-N 295.820 3.722 30 40 CHEB CSC1=C(c2ccccc2)C(=[N+](C)C)c2ccccc21 495554 LTGHFJKBEXINNF-UHFFFAOYSA-N 280.416 3.993 30 40 CHEB O=C(O)c1ccccc1N/N=C/c1c(F)cccc1Cl 11903709 VWPUQJDRLHEPKR-CAOOACKPSA-N 292.697 3.623 30 40 CHEB Cc1cc(/N=C/c2c(O)ccc3cc([N+](=O)[O-])ccc23)no1 6796883 HBLZGTNABGSYHQ-LZYBPNLTSA-N 297.270 3.501 30 40 CHEB C=C(C)CNC(=S)Nc1cc(Cl)ccc1C 6923978 PMSYAGQRFMWJOK-UHFFFAOYSA-N 254.786 3.511 30 40 CHEB CCOc1ccccc1Nc1ccc([N+](=O)[O-])cc1C#N 7271064 GLITXWBNZBZHHN-UHFFFAOYSA-N 283.287 3.609 30 40 CHEB CCC[C@@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)OCC 103210221 KOEGLWOALZQQBJ-HKSBNMKXSA-N 292.419 3.917 30 40 CHEB Cc1ccc(C)c(CCC(=O)c2cccc(C#N)c2)c1 2517531 SLKIPABONSDONG-UHFFFAOYSA-N 263.340 3.991 30 40 CHEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(C#N)cc1 4119251 IOJVQAKNKOKNDN-LICLKQGHSA-N 265.272 3.526 30 40 CHEB CN(Cc1ccc(C#N)cc1)Cc1nc2ccccc2s1 14158240 CHGXWGYPRGUDLH-UHFFFAOYSA-N 293.395 3.800 30 40 CHEB CCc1sc(C(=O)N2CCc3ccc(C#N)cc32)cc1C 89280292 SMWVRMMFNHUANT-UHFFFAOYSA-N 296.395 3.694 30 40 CHEB Cc1cccc(CSc2nc(N)c(C#N)c(C(C)C)n2)c1 225892499 LYPCVGJKNVXNRM-UHFFFAOYSA-N 298.415 3.655 30 40 CHEB N#Cc1ncc(-c2ccc(F)cc2)cc1C(F)(F)F 47203966 IQCHNUMNVYZSHU-UHFFFAOYSA-N 266.197 3.778 30 40 CHEB CC(C)c1ccc(CNC(=O)c2cccc(C#N)c2)cc1 44316384 CHBRETSPUAHWHZ-UHFFFAOYSA-N 278.355 3.612 30 40 CHEB O=C(O/N=C/C1=C(Cl)c2ccccc2CC1)C1CC1 4091910 XXOJCOVXFUCXRD-RQZCQDPDSA-N 275.735 3.522 30 40 CHEB C/[N+]([O-])=C/c1ccc2cccc(OCc3ccccc3)c2c1 16739526 NAZPXKPADAMGSR-MOSHPQCFSA-N 291.350 3.978 30 40 CHEB Cc1ccc(-c2ccc(/C=N/c3nc[nH]n3)o2)cc1Cl 18191728 JIAITZIAVOMCNL-FRKPEAEDSA-N 286.722 3.777 30 40 CHEB CCCCCCCCP(=O)(N1C[C@@H]1C)N1C[C@@H]1C 104385464 JOJPJHSSWJIGMY-RSOWUBFDSA-N 272.373 3.948 30 40 CHEB CN/C(=N\c1ccc(Cl)cc1)c1cccc(C)c1 3116705 GEOOGNLLANQKMJ-UHFFFAOYSA-N 258.752 3.946 30 40 CHEB N#C[C@@H](C(=O)c1ccc(F)cc1)c1nc2ccccc2s1 4183999 URVURLUGSHDFJT-LBPRGKRZSA-N 296.326 3.925 30 40 CHEB Cc1ccc(SCC#CCOC(=O)c2ccco2)cc1 13857674 DHLLUZFTBHLPEB-UHFFFAOYSA-N 286.352 3.541 30 40 CHEB Cc1ccc(/C=C2/COc3ccccc3C2=O)c(C)c1 96401289 IEYNDNDLCUSUQD-GDNBJRDFSA-N 264.324 3.962 30 40 CHEB O=C1/C(=C\c2cccs2)CCOc2ccc(F)cc21 96988687 XRYSGPFOJWQQGS-NTMALXAHSA-N 274.316 3.936 30 40 CHEB C/C(=C\C(=O)c1cccnc1)Nc1cccc(C)c1 32100597 OBUXHVPNPWZGKE-JLHYYAGUSA-N 252.317 3.589 30 40 CHEB O/N=C\c1ccc2nc(-c3ccccc3)sc2c1 45923563 PTMUYLSTLGORIH-DHDCSXOGSA-N 254.314 3.771 30 40 CHEB N#CC1(c2ccccc2C(F)(F)F)CCC(=O)CC1 91366137 AWVPMWMRNFHWKY-UHFFFAOYSA-N 267.250 3.610 30 40 CHEB CCCCCCCCOc1ccc(CO)cc1OC 101004886 FUHGUTMARGGDOR-UHFFFAOYSA-N 266.381 3.927 30 40 CHEB CCCCCCCCC[C@]1(C)O[C@@H]1C(=O)OCC 1633917 YHCBZNQNUSFQOF-HIFRSBDPSA-N 256.386 3.848 30 40 CHEB COc1cccc(/C=C2\Cc3ccccc3C2=O)c1OC 247118 XXVAUZIRWUKFIA-SDNWHVSQSA-N 280.323 3.526 30 40 CHEB Oc1ccccc1/N=C/c1c(Cl)nc2sccn12 100334806 HYCBTUAGYVZECV-VGOFMYFVSA-N 277.736 3.505 30 40 CHEB Cc1ccc(/N=C/c2cccnc2)cc1Br 136753 JDHXNLMIRPSVLI-CXUHLZMHSA-N 275.149 3.903 30 40 CHEB Cn1ccnc1CSc1ccc(C#N)c(C(F)(F)F)c1 96007251 KDMOIXKDYQVDJA-UHFFFAOYSA-N 297.305 3.603 30 40 CHEB CCN1/C(=C\C(=O)c2ccncc2)Sc2ccccc21 100943902 WQGCJHZVGNMVCC-LFIBNONCSA-N 282.368 3.738 30 40 CHEB CC[C@H](NCc1cc(C#N)n(C)c1C)c1ccc(C)cc1 10218618 LYHLNYHQBFOWMR-SFHVURJKSA-N 281.403 3.755 30 40 CHEB N#Cc1cccc(NC(=O)c2cc3c(s2)CCCC3)c1 5456197 BNJBLOACXRREQF-UHFFFAOYSA-N 282.368 3.751 30 40 CHEB O=[N+]([O-])c1ccccc1N/N=C\c1c[nH]c2ccccc12 43776484 JZUFKEQJFQIJPR-YVLHZVERSA-N 280.287 3.522 30 40 CHEB CCOP(=O)(OCC)O/N=C(/CC)c1ccccc1 5459291 GNLAVBALDNPIRW-YPKPFQOOSA-N 285.280 3.998 30 40 CHEB COc1cc2c(C)c(C)n(C)c2cc1N/C(C)=C/C(C)=O 1432247 GCNVIUIVYWNBRP-JXMROGBWSA-N 286.375 3.708 30 40 CHEB N#Cc1cnc(OC2CCC(F)(F)CC2)c(Cl)c1 585651625 FWCQAOXFXMZQFL-UHFFFAOYSA-N 272.682 3.563 30 40 CHEB C=CC[C@@H](NCc1ccco1)c1ccc(OC)cc1 300115 KLECXMIWSBQFFU-MRXNPFEDSA-N 257.333 3.695 30 40 CHEB CCCCCCOC(=O)[C@H]1O[C@@]1(CC)c1ccccc1 1733579 NCYDXVVJPAJGLW-WBVHZDCISA-N 276.376 3.814 30 40 CHEB C(\CSC/C=N/Nc1ccccc1)=N/Nc1ccccc1 6575350 WQXCCJULORSYER-JYFOCSDGSA-N 298.415 3.915 30 40 CHEB C=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(C)on1 45603431 LFJCTKDSHYTSCY-UHFFFAOYSA-N 296.779 3.526 30 40 CHEB Cc1ccc([C@@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc1 5942459 JRUAAYSVGCPOKN-ZDUSSCGKSA-N 284.355 3.669 30 40 CHEB O=C(/C=C\c1ccccc1)/C=C/c1ccccc1O 17197640 FDFRSFSHWUDRTJ-PJABCKPXSA-N 250.297 3.688 30 40 CHEB C[C@H]1CCC[C@@H](C)N1/N=C/c1ccccc1Cl 18275998 SGUIEVJNEOBDHX-MTCUZCOSSA-N 250.773 3.937 30 40 CHEB Cc1ccccc1/C=N/c1cc([N+](=O)[O-])ccc1C 298284 XODZBRFMETWUAV-MHWRWJLKSA-N 254.289 3.962 30 40 CHEB C=C[C@H](C#N)OP1(=O)OCC(CC)(CCCC)CO1 1653112 OFXXQWWIBUXZID-BYKITBGFSA-N 287.296 3.823 30 40 CHEB CO/C(O)=N/c1nnc(-c2ccc(C(C)(C)C)cc2)s1 17209257 WNZFYOYGBODKMI-UHFFFAOYSA-N 291.376 3.695 30 40 CHEB FC1(F)C(F)(F)[C@](F)(Cl)[C@@](F)(Cl)C1(F)F 103529427 UMMLBZUMYNNRAK-LWMBPPNESA-N 282.945 3.715 30 40 CHEB N#Cc1ccc(CNCc2ccc(C(F)(F)F)cc2)cc1 37489105 MPSLTKRGJKBNPF-UHFFFAOYSA-N 290.288 3.867 30 40 CHEB CC[C@@H](C)n1c(C#N)cc(N)c1Oc1ccccc1 225878604 QMLGMDVHJRLRNC-LLVKDONJSA-N 255.321 3.705 30 40 CHEB CCN1c2cc(C)c(C=NO)cc2[C@@H](C)CC1(C)C 250402859 ZGTYZVKJRZAYDT-LBPRGKRZSA-N 260.381 3.915 30 40 CHEB Cc1nc(CN2CCC(C#N)(c3ccccc3)CC2)cs1 1206798312 FUEXGZQSPCLMRV-UHFFFAOYSA-N 297.427 3.509 30 40 CHEB O=C(O)c1ccc(/N=C/c2ccccc2Cl)cc1 3599113 UGZCJCDICUQORS-CXUHLZMHSA-N 259.692 3.789 30 40 CHEB N#Cc1ccc(NCc2ccc(C(F)(F)F)cc2)nc1 24528694 MHYIMLXYQSLHIK-UHFFFAOYSA-N 277.249 3.584 30 40 CHEB N#Cc1c(NC(=O)c2cccs2)sc2c1CCCC2 64830 QQEDJFZGROIGHM-UHFFFAOYSA-N 288.397 3.812 30 40 CHEB Cc1cccc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)c1 1835411 FGAVFMDVTVQQLO-BOPFTXTBSA-N 294.383 3.798 30 40 CHEB Cc1c(C=O)c2ccccc2n1Cc1ccc(C#N)cc1 578816 KDKLVFPFYFMCEH-UHFFFAOYSA-N 274.323 3.682 30 40 CHEB O=C(/C=C(\O)c1cccnc1)c1ccc(Cl)cc1 103712972 VNIZMOICVQYGPJ-ZSOIEALJSA-N 259.692 3.517 30 40 CHEB N#Cc1sc(NCc2cccc(Cl)c2)nc1Cl 4107384 OQMONEKTLCOEPM-UHFFFAOYSA-N 284.171 3.934 30 40 CHEB Cc1ccc(/C=N/Nc2ccc3ccccc3n2)o1 5637133 JFHKFWQDHDEOON-MHWRWJLKSA-N 251.289 3.582 30 40 CHEB Cc1ccc(/N=C\c2cccc(OCC(=O)O)c2)c(C)c1 409209186 HPBRPRCORNHQRU-ZDLGFXPLSA-N 283.327 3.517 30 40 CHEB CCOc1cc2c(cc1/C=N\c1cccc(F)c1)OCO2 409106486 NPIIPWZZYRGGRQ-NVMNQCDNSA-N 287.290 3.704 30 40 CHEB COc1ccc(/C=N/c2ccc(C)cc2)c(OC)c1 3106546 LSDYTQRVZJXYAU-GZTJUZNOSA-N 255.317 3.763 30 40 CHEB C/C=C\C=C\C=C/CC/C=C/C(O)=N/CC(C)(C)O 15146195 LHFKHAVGGJJQFF-JRNWQWJGSA-N 263.381 3.739 30 40 CHEB endogenous,in-man Cc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1C 18117194 VDGKCGWQXUPNSS-RQZCQDPDSA-N 253.301 3.783 30 40 CHEB CC(C)C[C@@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)O 245241225 ZDKBDLUPBIVDFF-IFUAYXPBSA-N 278.392 3.685 30 40 CHEB CCCc1c(OCCCCC#N)ccc(C(C)=O)c1O 13650602 PKHCJJIDKHCSBE-UHFFFAOYSA-N 275.348 3.620 30 40 CHEB CSc1ccc(C(=O)C[n+]2ccc3ccccc3c2)cc1 1668764 PRZMKWAROUCDCY-UHFFFAOYSA-N 294.399 3.732 30 40 CHEB CCOc1ccc(-c2nc(C#N)c(NCC(C)C)o2)cc1 536075 IROUKZOTVIDYIO-UHFFFAOYSA-N 285.347 3.680 30 40 CHEB CCCCCCCCOc1ccccc1C1=NCCN1 100934644 NFBQTZGHHGKYEV-UHFFFAOYSA-N 274.408 3.776 30 40 CHEB N#Cc1c(N)oc2c(-c3cccc(Cl)c3)snc12 78547441 WZWNKALEWYITBF-UHFFFAOYSA-N 275.720 3.664 30 40 CHEB N#Cc1ccc(C(=O)N2CCC[C@H]2c2ccsc2)cc1 36395739 ZPPBIPYUGJCEQA-HNNXBMFYSA-N 282.368 3.597 30 40 CHEB CC(=O)c1cccc(/N=C/c2cccc([N+](=O)[O-])c2)c1 271135 KSNQEYWKPPTSDS-MHWRWJLKSA-N 268.272 3.548 30 40 CHEB O=C(/C=C/c1ccccc1)C[C@H]1OC(=O)c2ccccc21 1628579 GCADJBKSCWJYIR-SXSDINLZSA-N 278.307 3.571 30 40 CHEB O=C1/C(=C/c2ccc(O)cc2)Sc2ccccc21 182371 BHYUBYSOQLBDOH-ZROIWOOFSA-N 254.310 3.722 30 40 CHEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NCc1ccc(F)cc1)C2 4808484 LHHDXTQGDGBFKR-RDTXWAMCSA-N 287.378 3.824 30 40 CHEB N#Cc1ccccc1COc1ccc(/C=N/O)cc1Cl 6528698 LHEIVXWBBFZWBA-GIJQJNRQSA-N 286.718 3.599 30 40 CHEB CSc1ccc([C@@H](C)Nc2ccc(C#N)cn2)cc1 42102804 SMLQPKXAHIXLJF-LLVKDONJSA-N 269.373 3.848 30 40 CHEB COc1ccc(NC(=O)C2(C#N)CCCCC2)cc1Cl 44385414 HFHJEZPCXOBMPP-UHFFFAOYSA-N 292.766 3.761 30 40 CHEB COc1cc(N/C=C(\C(C)=O)c2ccccc2)cc(OC)c1 13119336 FMYWSDMFFLZXRQ-LDADJPATSA-N 297.354 3.746 30 40 CHEB O=[N+]([O-])c1ccc(N/N=C/c2ccccc2Cl)cc1 3895201 VYNDYTODNXRKJN-OQLLNIDSSA-N 275.695 3.694 30 40 CHEB Cc1cccc(N[C@@H](C#N)c2ccc(-n3ccnc3)cc2)c1 4025484 GMOUBHFYHUKCFO-SFHVURJKSA-N 288.354 3.858 30 40 CHEB Cc1c(/C=N\c2cccc(C(=O)O)c2)c2ccccc2n1C 408848730 SDLJUYNIUCHUMC-ODLFYWEKSA-N 292.338 3.936 30 40 CHEB Cc1ccc(NC(=S)N/N=C2\CCCC[C@H]2C)cc1 13683587 OZBSRQUCTJBHSD-YVYFARNLSA-N 275.421 3.848 30 40 CHEB N#Cc1ccc(OC(=O)c2ccc(Cl)cc2F)cc1 15578454 DJEDNTSTSISQKS-UHFFFAOYSA-N 275.666 3.570 30 40 CHEB C=C(C)[C@H]1CCC(C)=C1CC(C)(C)/C=N/n1cnnc1 301747 XBWMSYWCFJNHTQ-MRGVZLDZSA-N 272.396 3.831 30 40 CHEB COc1ccc2c(c1)[C@]1(C)CCC[C@@H](C)C1=CC2=O 1678458 SGPVRWVPLQDUHP-PIGZYNQJSA-N 256.345 3.896 30 40 CHEB CCCCCC(=O)[C@H](C#N)C(=O)Nc1ccccc1Cl 102983991 WQQGUDIFXACZID-NSHDSACASA-N 292.766 3.568 30 40 CHEB CCN(C[C@@H](C)C#N)C(=O)c1ccc(Cl)c(Cl)c1 42295970 AOMXJUOQDKJGFH-VIFPVBQESA-N 285.174 3.615 30 40 CHEB CSc1ccc(/N=C\c2ccc3c(c2)OCO3)cc1 104217623 GGBZSUVPYWBODB-SXGWCWSVSA-N 271.341 3.888 30 40 CHEB Cc1c(Cl)cccc1Nc1nccc(N(C)C)c1C#N 36383298 OQDSWASTEBXKSC-UHFFFAOYSA-N 286.766 3.725 30 40 CHEB CCCN(CCC#N)C(=O)Nc1cccc2ccccc12 19691486 NLKQYRHDKHDSGI-UHFFFAOYSA-N 281.359 3.997 30 40 CHEB COc1ccc(/C=C2\Cc3ccccc3C2=O)c(OC)c1 247163 ZFNBHDZFYPETHF-GXDHUFHOSA-N 280.323 3.526 30 40 CHEB N#Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(=C2CCC2)C3)cc1 1775971160 OPGOGPOCYJSHKP-ROUUACIJSA-N 292.382 3.806 30 40 CHEB C=CCOc1c(CCC)cc(C(=O)N(C)C)cc1CCC 1670321 CIPCFGSQAPALOR-UHFFFAOYSA-N 289.419 3.858 30 40 CHEB N#CCc1ccc(NC(=O)c2ccc3c(c2)CCCC3)cc1 8126203 WNZTVVNYMZPRCB-UHFFFAOYSA-N 290.366 3.884 30 40 CHEB CN(C)/C=C/c1onc(-c2c(F)cccc2Cl)c1C#N 50399810 JKXOSLJLEBNRBI-VOTSOKGWSA-N 291.713 3.538 30 40 CHEB N#C[C@H](C(=O)c1ccco1)c1nc2cc(F)ccc2s1 95389708 SDOQPHCDCYBFHV-SECBINFHSA-N 286.287 3.518 30 40 CHEB Cc1ccc(C(=O)Nc2cc(C#N)cn2C(C)(C)C)s1 122505687 IUZHNYZRPBDPNR-UHFFFAOYSA-N 287.388 3.737 30 40 CHEB FC(F)(F)C(Br)(C(F)(F)F)C(F)(F)F 95707947 JJSXUJUWEOANEA-UHFFFAOYSA-N 298.930 3.807 30 40 CHEB CC(C)(C)OC(=O)N1CCC[C@H]1/C=C/C(=O)C(C)(C)C 252486662 HOBZAXIYUFPQOM-VMPCVLLUSA-N 281.396 3.557 30 40 CHEB COc1ccc(O)c(/C=C2/Sc3ccccc3C2=O)c1 284085 VBIQGRZYRBFPFV-OQLLNIDSSA-N 284.336 3.730 30 40 CHEB CN(/N=C/c1ccc(Cl)cc1)C(=S)c1ccccc1 5719506 VEJVVUOHDBDPLQ-GZTJUZNOSA-N 288.803 3.981 30 40 CHEB CC(=O)/C(Cl)=N\Nc1c(Cl)cccc1Cl 101634686 IOAPYKRMOQOTCQ-NTEUORMPSA-N 265.527 3.547 30 40 CHEB CCCCCCCCNC(=S)NN1[C@@H](C)CCC[C@H]1C 100980500 HZPQRWGBXLUXRS-GASCZTMLSA-N 299.528 3.989 30 40 CHEB C[C@H]1CCC[C@H](C)N1/N=C/c1ccccc1OC(F)F 5506192 SLCKKVHNXCAZQY-PIAMXJJISA-N 282.334 3.885 30 40 CHEB Oc1cccc2c1CC/C2=N/Nc1nc2ccccc2s1 98054201 WSKFWXOMLHYARF-PDGQHHTCSA-N 295.367 3.764 30 40 CHEB C[C@H](NC(=O)CC#N)c1ccccc1Oc1ccccc1 195567364 CHFUOFHSIHOSLD-ZDUSSCGKSA-N 280.327 3.570 30 40 CHEB C=CCOc1ccc(NC(=O)C2(C)CCCCC2)cn1 225945880 HZOQTDFOKQXXOY-UHFFFAOYSA-N 274.364 3.555 30 40 CHEB CCN1C2=C(C=Nc3ccccc31)C(=O)CC(C)(C)C2 13637143 YSAULINMURTAQD-UHFFFAOYSA-N 268.360 3.872 30 40 CHEB C#CCOc1ccccc1CNc1ccc(OCC)cc1 19230446 GLKRDGDSAPOGAM-UHFFFAOYSA-N 281.355 3.709 30 40 CHEB CCCCCC/C=C1/CC[C@H](CN2CCCC2)C1=O 1626157 CJEGUCXDUFJFJJ-QOBZYLRHSA-N 263.425 3.958 30 40 CHEB Cc1c(/C=N/c2ccc3c(c2)OCO3)c2ccccc2n1C 59248157 YTBDIJGXCBRPCT-VXLYETTFSA-N 292.338 3.966 30 40 CHEB Cc1ccc2[nH]cc(CCNc3ccc(N)cc3C#N)c2c1 20135041 BCLDIGUOFIJHPA-UHFFFAOYSA-N 290.370 3.585 30 40 CHEB C=CCOc1ccc(NC(=O)Cc2ccc(C)cc2)cc1 20495553 IOIIYWXDUIDXKL-UHFFFAOYSA-N 281.355 3.741 30 40 CHEB N#Cc1ccc2c(C(=O)/C=C/c3cccs3)c[nH]c2c1 15085646 RMMJCQQEWXVOBW-GQCTYLIASA-N 278.336 3.997 30 40 CHEB Fc1ccc(CC/N=C/c2ccc3[nH]ccc3c2)cc1 19894226 BRYLTKWYBBZPQO-XDHOZWIPSA-N 266.319 3.969 30 40 CHEB CCOc1cccc(/C=N/c2ccc(F)cc2)c1O 44836017 QECVLUROCYZRCW-LICLKQGHSA-N 259.280 3.681 30 40 CHEB CSc1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1O 272863 CAOTVJMYXLFNCO-OQLLNIDSSA-N 288.328 3.773 30 40 CHEB COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1O 2633836 WZABPKWZZLRQDA-GXDHUFHOSA-N 280.323 3.613 30 40 CHEB CCN(CC)c1ccc(/C=N/c2cccc(C#N)c2)c(O)c1 125261 ZFQMPLQNASJRAS-DEDYPNTBSA-N 293.370 3.861 30 40 CHEB N#Cc1cccc(C(=O)Cc2cccc(Cl)c2)c1 161864 GPJDYVGSDLQKSW-UHFFFAOYSA-N 255.704 3.637 30 40 CHEB CC1=C(SC(C)(C)C)C(=O)c2ccccc2C1=O 367507 ZWKJIPATARJRIF-UHFFFAOYSA-N 260.358 3.871 30 40 CHEB COc1ccc([C@@H](C)/C(=N/Nc2ccccc2)C(C)=O)cc1 59120297 JJRQKAQFZWJJGL-MYXCPXAOSA-N 296.370 3.856 30 40 CHEB Cc1ccsc1/C=N\c1ccc(Br)cn1 101206762 BCECWVLJWWZHSU-AUWJEWJLSA-N 281.178 3.965 30 40 CHEB O/N=C\c1cc(Cl)ccc1OCc1cccc(F)c1 100250093 LTDICTHBQNQUAP-IUXPMGMMSA-N 279.698 3.866 30 40 CHEB CCOc1ccc(/C=N/N2[C@@H](C)CCC[C@H]2C)cc1OC 17750258 WCZKXQHIFZVOSB-BIWWJVPWSA-N 290.407 3.691 30 40 CHEB CCCCC(=O)O/N=C/c1c(Cl)n(C)c2ccccc12 4051490 DOKPJBJRBXLUMN-LICLKQGHSA-N 292.766 3.899 30 40 CHEB C[C@@H]1CCc2sc(-c3nnc(SCC#N)o3)cc2C1 4937690 IETFQRWBQYMGHW-MRVPVSSYSA-N 291.401 3.539 30 40 CHEB CC(=O)c1sc(N/N=C/c2ccccc2Cl)nc1C 15229539 GSHONACQLOHUEW-VIZOYTHASA-N 293.779 3.754 30 40 CHEB C=CCc1cc(C(=O)NC(C(C)C)C(C)C)ccc1OC 408705658 KRXHLFWAELWQQD-UHFFFAOYSA-N 289.419 3.834 30 40 CHEB COc1ccc(OC)c(N/C=C/C(=O)c2cccs2)c1 409356065 FFQQNJCWJRHQRW-BQYQJAHWSA-N 289.356 3.574 30 40 CHEB O=C(Cc1c(F)cccc1C(F)(F)F)C(F)(F)F 84935219 KQXVLFHBHDTIDK-UHFFFAOYSA-N 274.135 3.518 30 40 CHEB CCCC[C@@H](CC)COC(=O)c1ccc(C#N)cc1 32218451 WCSLSHWMXWFWGN-CYBMUJFWSA-N 259.349 3.931 30 40 CHEB CC(C)/N=C(/C[C@@](C)(O)C(F)(F)F)c1ccccc1 4243235 KWVAYDZSGXTIKW-FDIDITGRSA-N 273.298 3.588 30 40 CHEB N#Cc1c(Cl)nsc1-c1ccccc1Cl 2555824 KHYRAPWFEGVYOL-UHFFFAOYSA-N 255.129 3.989 30 40 CHEB N#Cc1cccc(NC(=O)c2ccc(F)cc2Cl)c1 12767765 CNPPWHKZXLZJBV-UHFFFAOYSA-N 274.682 3.603 30 40 CHEB O=C1C(=C(C(F)(F)Cl)C(F)(F)Cl)[C@H]2CC[C@H]1C2 101153748 OFBNFLKOUJGNRK-WHFBIAKZSA-N 291.071 3.945 30 40 CHEB C/N=c1\scc(-c2ccccc2)n1/N=C/c1ccsc1 12623887 DAPRFHOMIGZPCI-BULSJCKZSA-N 299.424 3.691 30 40 CHEB C[C@H]1CCC[C@H](C)N1/N=C/c1cccc(Cl)c1 3302120 PWCKHGFTIOCEAT-ATARQRRYSA-N 250.773 3.937 30 40 CHEB COc1cccc(/C=C/C(=O)c2ccccc2C)c1OC 28524276 KIMFWOXKRNXNCS-VAWYXSNFSA-N 282.339 3.908 30 40 CHEB CSc1ccc(/C=N/OCc2ccccc2C#N)cc1 408587965 ASXYUBXOQIADKY-WOJGMQOQSA-N 282.368 3.831 30 40 CHEB CCc1ccccc1N/C=C/C(=O)c1ccc2c(c1)OCO2 44842358 JDQYNZBIIWFMNL-MDZDMXLPSA-N 295.338 3.786 30 40 CHEB COc1cccc(/C=C/C(=O)c2cccc(OC)c2)c1 5128913 FYYKLHBQWLEZOH-MDZDMXLPSA-N 268.312 3.600 30 40 CHEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccccc1C 100944416 WLUTUAQNWIWUNC-PUMYGXPMSA-N 291.354 3.736 30 40 CHEB C[C@@H](CC#N)N(C)C(=O)C[C@@H]1C[C@@H](C)CC(C)(C)C1 78420099 UWFCBRYSHBYQKH-RDBSUJKOSA-N 264.413 3.599 30 40 CHEB CC1=Nc2ccccc2/C1=N\Nc1ccccc1F 13686213 YZNKEBRQAYINTM-CYVLTUHYSA-N 253.280 3.748 30 40 CHEB CSc1nc2ccccc2n1Cc1ccc(C#N)cc1 5186476 OUVQWUNMKJFVDJ-UHFFFAOYSA-N 279.368 3.678 30 40 CHEB Cc1ccc2cccc(OCc3ccccc3C#N)c2n1 15554924 NZHXGQAYIXNGSB-UHFFFAOYSA-N 274.323 3.994 30 40 CHEB C/C(=N\O)c1ccc(NC(=O)Nc2ccccc2)cc1 19509951 MNFHPLAACXQPQT-WOJGMQOQSA-N 269.304 3.529 30 40 CHEB in-vitro N#C[C@@H](C(=O)c1ccco1)c1nc2cc(F)ccc2s1 95389709 SDOQPHCDCYBFHV-VIFPVBQESA-N 286.287 3.518 30 40 CHEB CC(C)Cn1c(C#N)ccc1CCc1ccccc1 226028387 LGYCXCKFZACADU-UHFFFAOYSA-N 252.361 3.801 30 40 CHEB COc1ccc(CC/C(=N/O)c2ccccc2)cc1 16890874 DTNGJVCRPGSBNR-MSUUIHNZSA-N 255.317 3.506 30 40 CHEB C=CCNc1nc(-c2cc(F)ccc2F)cs1 3353010 NGXGLDXFISGJBZ-UHFFFAOYSA-N 252.289 3.686 30 40 CHEB N#Cc1cc(-c2ccccc2)nnc1Oc1ccc(F)cc1 1390983 CVNMZHHVPSPWNC-UHFFFAOYSA-N 291.285 3.947 30 40 CHEB CCCCCCCNS(=O)(=O)c1c(C)cc(C)cc1C 2058282 PWUFCUMICYQDMC-UHFFFAOYSA-N 297.464 3.861 30 40 CHEB CCc1cccc(CC)c1NC(=O)c1ccc(C#N)cc1 3473939 HJTLEKAESDOLBN-UHFFFAOYSA-N 278.355 3.935 30 40 CHEB CCCOC(=O)c1ccc(/N=C/c2ccccc2O)cc1 4119263 GILCEOQXOCQTJY-LDADJPATSA-N 283.327 3.710 30 40 CHEB C=CCN1C(=O)S/C(=C/c2cccc(Cl)c2)C1=O 409086800 HBYZXAMEWWWFHO-DHZHZOJOSA-N 279.748 3.562 30 40 CHEB Cc1cccc(NC(=O)N[C@@H](C)c2ccc(C#N)cc2)c1 32912664 AFLPFZYFZHGVKS-ZDUSSCGKSA-N 279.343 3.749 30 40 CHEB C=C(CCC[C@H](CCCCC)C(C)C)[C@H](O)CO 514288214 WSXDAIOFWGXZOY-JKSUJKDBSA-N 256.430 3.919 30 40 CHEB biogenic,in-vitro CO[C@H](C)c1cnccc1/C(C)=C1/Nc2ccccc2C1=O 17003432 KTZQXQUQDUKULH-PBSOMRJOSA-N 294.354 3.828 30 40 CHEB Cc1ccc(/C=N/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1C 4610356 LGGXZOFRBOBINX-CAOOACKPSA-N 298.298 3.691 30 40 CHEB CCOC(=O)/C(C)=N/Nc1ccc2oc3ccccc3c2c1 4834837 HLDFZLPBZYWCJL-WOJGMQOQSA-N 296.326 3.937 30 40 CHEB C[C@@H](NCCCC#N)c1ccc(Cl)cc1Cl 20050059 FHNCOMGESHBWHJ-SECBINFHSA-N 257.164 3.948 30 40 CHEB Cc1ccccc1C(=O)/C=C/c1ccc2c(c1)OCO2 60085693 JVWIFQJACCTZJV-SOFGYWHQSA-N 266.296 3.620 30 40 CHEB CN(C)CC[C@@](C#N)(c1ccccc1)C1CCCCC1 1675319 AUGUQGGQAICRTG-GOSISDBHSA-N 270.420 3.980 30 40 CHEB COc1cc(/C=C\C(C)=N\Nc2ccccc2)ccc1O 4804301 CARBZLPSZKHGRZ-VKVYRYDHSA-N 282.343 3.902 30 40 CHEB COc1ccc([C@@H](C#N)Nc2ccc(C)cc2)cc1 479555 RTZULXZRSHQWHD-MRXNPFEDSA-N 252.317 3.680 30 40 CHEB CCC[C@H](C#N)NC(=O)/C=C/c1c(CC)oc2ccccc12 58165810 VSJNANLMWQNXHB-OCHBPSSRSA-N 296.370 3.817 30 40 CHEB CCC(=O)Nc1cccc(C(=O)/C=C/c2ccccc2)c1 4649240 VHBPRQZNWJIXDL-VAWYXSNFSA-N 279.339 3.931 30 40 CHEB COc1cccc(C(=O)/C=C/Nc2cccc([C@H](C)O)c2)c1 409061990 LDPHEDSTYOKYGH-LXKVQUBZSA-N 297.354 3.557 30 40 CHEB CC(C)/C(Cl)=N\OC(=O)Nc1ccc(F)cc1 73113832 BPTQFEISWMIPEQ-XNTDXEJSSA-N 258.680 3.583 30 40 CHEB COc1cccc(C(=O)/C=C/Nc2cc(C)ccc2OC)c1 409058371 XJKRXTBUZWZYAC-MDZDMXLPSA-N 297.354 3.821 30 40 CHEB CC(=O)c1sc(NC(=O)c2ccc(C)cc2)c(C#N)c1C 409058403 XNXOJGRBWQMPOT-UHFFFAOYSA-N 298.367 3.692 30 40 CHEB C=C(Br)CCc1cc(OC)ccc1OC 43208794 RUUJVFAMPFLIFT-UHFFFAOYSA-N 271.154 3.545 30 40 CHEB CCN(CC)CC(C)(C)C(=O)/C=C\c1ccc(OC)cc1 17174665 BVIBTIXSFLIYKA-RAXLEYEMSA-N 289.419 3.646 30 40 CHEB O=C1C(O)=C(c2ccccc2)S[C@@H]1c1ccccc1 17858811 JIJPQPVGZVIOMW-OAHLLOKOSA-N 268.337 3.970 30 40 CHEB Cc1nn(C)c(Cl)c1C=Nc1ccc(F)c(Cl)c1 575114729 HHRABHRQPQOYGH-UHFFFAOYSA-N 286.137 3.925 30 40 CHEB N#Cc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(=CC2CC2)C3)cc1 1776008943 SONSWWYRXYCSQN-ROUUACIJSA-N 292.382 3.662 30 40 CHEB O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)Sc2ccccc21 13306591 PXHMYYSWROYWBS-NTEUORMPSA-N 283.308 3.924 30 40 CHEB N#Cc1ccccc1NC(=O)c1scc2c1CCCC2 54367 KOZFLXHEGCWXDW-UHFFFAOYSA-N 282.368 3.751 30 40 CHEB CN/C(=N\c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 20405180 NMHQIVLGSJRYQF-UHFFFAOYSA-N 289.722 3.546 30 40 CHEB C/C(O)=C1C(=N/C(=O)c2ccc(F)cc2)/C[C@H]2[C@H]/1C2(C)C 101152775 JMQYLHIUIYAORC-LODMLOLNSA-N 287.334 3.915 30 40 CHEB CCCCCCC/C(=N\O)c1cc(O)ccc1O 100954884 AIHZNPJUDLNQHE-FYWRMAATSA-N 251.326 3.637 30 40 CHEB O=C1Nc2c(Cl)cccc2/C1=C/C(=O)c1cccs1 102471887 XJWUQIIPDHOFHE-CLFYSBASSA-N 289.743 3.620 30 40 CHEB CNC(=O)Oc1ccc(/C=N\c2cccc(Cl)c2)cc1 104166375 ZBNRKPLXOBSZEW-ZDLGFXPLSA-N 288.734 3.809 30 40 CHEB CC1(C)CS/C(=N\c2ccc(F)c(Cl)c2)N1 3308233 TUSRGLUIQAXQSV-UHFFFAOYSA-N 258.749 3.582 30 40 CHEB CC(C)CCN(CCC#N)C(=O)c1nccc2ccccc12 69873571 FBIUAVREDPYDGZ-UHFFFAOYSA-N 295.386 3.637 30 40 CHEB Cc1cc(C(=O)/C=C/c2cccc3c2OCO3)c(C)s1 40139724 ZZECEQQUJZPAFE-VOTSOKGWSA-N 286.352 3.990 30 40 CHEB CCOc1ccc(N=Cc2ccc(C#N)cc2)cc1 256124609 WTTZYFPFXIZAOS-UHFFFAOYSA-N 250.301 3.708 30 40 CHEB CCOc1ccc([C@@H]2CCCN2CCCC#N)cc1 53140453 OJXOOLRADIOLDP-INIZCTEOSA-N 258.365 3.526 30 40 CHEB C=CCSc1nc(-c2ccc(OC)cc2)ccc1C#N 4451067 LIXVALWAFSKIFZ-UHFFFAOYSA-N 282.368 3.907 30 40 CHEB C/C(CCc1ccc(O)cc1)=N\Nc1ccccc1 4804298 WMRUTWPEJXNGIR-GHRIWEEISA-N 254.333 3.813 30 40 CHEB CSc1sccc1/C=N/Nc1ccc([N+](=O)[O-])cc1 4855206 CCLRLFAMLMJPKM-MDWZMJQESA-N 293.373 3.824 30 40 CHEB C=CCOc1cccc(NC(=O)COc2cccc(C)c2)c1 8904930 YWWGZYUOQDBJEC-UHFFFAOYSA-N 297.354 3.577 30 40 CHEB C=C(Cl)Cc1cccc(O[C@@H]2CCCCO2)c1 85650722 SDUTVBYMKAVKOU-CQSZACIVSA-N 252.741 3.887 30 40 CHEB COc1cccc(Oc2c(N)cc(C#N)n2C2CCCC2)c1 225883884 YQRNSILPRBNICQ-UHFFFAOYSA-N 297.358 3.858 30 40 CHEB COc1ccc(-c2ccc(C#N)c(SCCC#N)n2)cc1 82086922 VNZKHSNSVGJPQM-UHFFFAOYSA-N 295.367 3.635 30 40 CHEB O=C(/C=C(\OB(F)F)c1ccccc1)c1ccccc1 195761842 SGGDSTGSFUIPBJ-PTNGSMBKSA-N 272.059 3.851 30 40 CHEB COc1ccc(/C=C\C(=O)/C=C\c2ccc(OC)cc2)cc1 4577466 IOZVKDXPBWBUKY-UIYSNZQUSA-N 294.350 4.000 30 40 CHEB C=CCn1c(=S)[nH]c2scc(-c3ccco3)c2c1=O 3269661 PCHZXOFZULITOI-UHFFFAOYSA-N 290.369 3.567 30 40 CHEB C=C(C)CN(CC)CCC(=O)Nc1ccc(Cl)cc1 2783917 ZBLNDCYFJYPYMO-UHFFFAOYSA-N 280.799 3.567 30 40 CHEB CCOC(=O)c1ccc(/N=C/c2cc(C)c(O)c(C)c2)cc1 6595201 QJPHPWWFJALLPE-YBFXNURJSA-N 297.354 3.936 30 40 CHEB CC(C)N[C@@]12CCC[C@H](C1)C1=C(CC(C)(C)CC1=O)O2 100360523 BSUYEAGGBWCTHF-SJKOYZFVSA-N 277.408 3.544 30 40 CHEB C=CCNC(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 26518075 QXKGOTSTRICNKZ-QMMMGPOBSA-N 273.163 3.540 30 40 CHEB O=C(/C=C(\Nc1ccccc1)c1ccncc1)C(F)(F)F 408738986 QVRZLHWFYKKGHU-RAXLEYEMSA-N 292.260 3.666 30 40 CHEB CC(=O)Nc1cccc(C(=O)/C=C/c2ccsc2)c1 6341145 ZAWRIUPSRRJQTC-AATRIKPKSA-N 271.341 3.603 30 40 CHEB CC(C)Oc1ccc(C(=O)Oc2ccccc2C#N)cc1 15657025 FKHBZMLNOODLQV-UHFFFAOYSA-N 281.311 3.565 30 40 CHEB Cc1ccc(C(=O)/C=C/Nc2ccc(C(=O)O)cc2)cc1 20074002 HVAUIGDFGCAZML-ZHACJKMWSA-N 281.311 3.502 30 40 CHEB CC(C)(C)[C@H](NC(=O)Nc1cccc(C#N)c1)C(F)(F)F 72306163 ZOIONMHLYUZCQV-NSHDSACASA-N 299.296 3.657 30 40 CHEB N#C/C(=N/Nc1ccccc1)c1nc2ccccc2s1 33381381 LXGYDCCPENBREL-UYRXBGFRSA-N 278.340 3.636 30 40 CHEB C#CC1(O)C[C@@H](c2ccccc2)N(C)[C@H](c2ccccc2)C1 73242967 PWVICUJDTDASAC-OALUTQOASA-N 291.394 3.559 30 40 CHEB C=CCn1c(=S)[nH]c2c(Cl)cc(Cl)cc2c1=O 5725895 BGQKBXAPJYTARF-UHFFFAOYSA-N 287.171 3.552 30 40 CHEB C=CCCC(=O)N1CCCC[C@H](c2ccc(OC)cc2)C1 206883166 KRYIPIWDHWTYCE-INIZCTEOSA-N 287.403 3.758 30 40 CHEB Oc1cccc(/C=N/c2ccc(OC(F)(F)F)cc2)c1O 46457 XATPCXJHEVTHQO-QGMBQPNBSA-N 297.232 3.747 30 40 CHEB CC(=O)N(c1ccc(C)cc1)c1nc(C)cc(C)c1C#N 274991 YJLLPXZCMCLGKT-UHFFFAOYSA-N 279.343 3.563 30 40 CHEB CC(C)(C)c1cn2nc(Oc3ccccc3C#N)sc2n1 54041669 XRUZDEUOVNZBEC-UHFFFAOYSA-N 298.371 3.752 30 40 CHEB Cc1ccc(/C=C2\Cc3c(O)cccc3C2=O)cc1 11335959 FRBUTMGYFZNUTK-UKTHLTGXSA-N 250.297 3.523 30 40 CHEB COc1ccc(C/N=C/c2ccc3[nH]ccc3c2)cc1 19894220 NZTKYHFFGFBDCJ-LDADJPATSA-N 264.328 3.796 30 40 CHEB CC[C@H](C)C[C@@](C)(O)C#Cc1ccc(F)c(F)c1 95631841 FWUSFBIYEREEMW-NHYWBVRUSA-N 252.304 3.504 30 40 CHEB O=C1C=C(c2ccccc2)O[C@H](c2ccccc2)C1 5045902 FPLPGMUVTUTJBJ-KRWDZBQOSA-N 250.297 3.758 30 40 CHEB O=C(/C=C\c1cc(Br)cs1)c1ccco1 33373946 FXCSPXMAQRMPPV-ARJAWSKDSA-N 283.146 4.000 30 40 CHEB O=C(/C=C/c1nc2ccccc2[nH]1)c1cccc(F)c1 76093191 YYFLWTNETNTEHS-CMDGGOBGSA-N 266.275 3.598 30 40 CHEB CO[P@](=O)(C#CC(C)(C)C)[C@@H](O)c1ccc(F)cc1 547425 NKTJBGHVZOODSW-BFUOFWGJSA-N 284.267 3.748 30 40 CHEB CCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)O 28535980 AJWFQCNUNFFTHX-HNNXBMFYSA-N 297.439 3.983 30 40 CHEB C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1cccs1 5416740 HNUSFGDHNCQHKJ-OVCLIPMQSA-N 294.763 3.936 30 40 CHEB N#Cc1ccc(/C=C/C(=O)Nc2cccc3ncccc23)cc1 9478660 XXSUVVJSXGMMJA-ZHACJKMWSA-N 299.333 3.758 30 40 CHEB N#Cc1ccccc1NC(=O)[C@@H]1CCC[C@H](C(F)(F)F)C1 71795752 GYLVGAPYYLAQIK-PWSUYJOCSA-N 296.292 3.865 30 40 CHEB N#Cc1cccc(CN2CCC[C@H]2Cc2ccccc2)c1F 95454768 LLKBEWZZDLJMJP-SFHVURJKSA-N 294.373 3.904 30 40 CHEB C[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccc(C#N)cc1 36394729 ACHXEKRYAUUYTA-GFCCVEGCSA-N 298.773 3.573 30 40 CHEB O/N=C1\CCC=CCC[C@@H]1N1CC[C@H]2CCCC[C@H]2C1 257345381 UJVSNQMAKPILBN-AYHCIUFTSA-N 276.424 3.828 30 40 CHEB Cc1ccc2nc3c(c(C)nn3CCC#N)c(Cl)c2c1 255186979 AKVNUJZOSWVXJS-UHFFFAOYSA-N 284.750 3.768 30 40 CHEB Cc1c(Cl)cccc1/N=C1/C(=O)N(C)c2ccccc21 3155924 KRMVABRVCNAUTN-OBGWFSINSA-N 284.746 3.746 30 40 CHEB CSc1cc(-c2ccc(Cl)cc2)nc(O)c1C#N 13469428 VJOADGFNWKRPBG-UHFFFAOYSA-N 276.748 3.701 30 40 CHEB C(\CCc1ccccc1)=N/Nc1nc2ccccc2[nH]1 5642550 NDQGQIWPGMQPNJ-SFQUDFHCSA-N 264.332 3.593 30 40 CHEB CCc1ccc(/N=C/c2ccc(O[C@H](C)C(=O)O)cc2)cc1 408858491 PKMRQBIOURKBMD-KZKLBEMASA-N 297.354 3.852 30 40 CHEB C=CCN(CC=C)C(=O)[C@@H](C)Oc1cccc2ccccc12 27974639 AEIJGPXWVOMYAU-OAHLLOKOSA-N 295.382 3.808 30 40 CHEB N#C[C@@H]1CCC[C@H](Nc2ccc(SCCCO)cc2)C1 252499616 SCVMXRDKWAUQJV-HIFRSBDPSA-N 290.432 3.655 30 40 CHEB CC1(C)C[C@H]2C[C@@](C)(CN2[C@@H]2/C(=N/O)[C@H]3CC[C@H]2C3)C1 257345266 HFOLWPKRSIHQKV-JMLCCOFYSA-N 276.424 3.516 30 40 CHEB COc1ccccc1/C=C/C=N/Nc1ccc([N+](=O)[O-])cc1 5020040 AMNPBYCYJJVLKZ-XZXLCCGISA-N 297.314 3.715 30 40 CHEB O=C(/C=C/c1ccccc1O)c1ccc(OC(F)F)cc1 4856355 MBMAKHQCGHNEAY-JXMROGBWSA-N 290.265 3.890 30 40 CHEB C=CCNC(=S)Nc1cccc(-c2csc(C)n2)c1 7101714 JCWYNRSNPZAICZ-UHFFFAOYSA-N 289.429 3.591 30 40 CHEB O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CSc2ccccc21 3368342 YNMNLYLGAHCVGP-XYOKQWHBSA-N 297.335 3.967 30 40 CHEB O=C1/C(=C/c2cccc(O)c2)CCOc2ccc(F)cc21 12823158 UOGKILOFKXOELZ-XYOKQWHBSA-N 284.286 3.580 30 40 CHEB O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 4262515 SJRIIEVLCFGBBR-RUDMXATFSA-N 271.247 3.630 30 40 CHEB Cc1ccc(OC(=O)[C@H](C)Oc2ccc(C#N)cc2)c(C)c1 16013643 IABCQCRLOXWNOS-AWEZNQCLSA-N 295.338 3.548 30 40 CHEB COc1ccc2c(c1)C(=O)/C(=C\c1cccc(C)c1)CO2 96993448 DNIMPBILJRVAPE-ZROIWOOFSA-N 280.323 3.662 30 40 CHEB CCc1ccc(N/N=C2\C(=O)Nc3c(CC)cccc32)cc1 223733164 UDJRWQPCYCWYOC-UHFFFAOYSA-N 293.370 3.580 30 40 CHEB N#Cc1cncc(Oc2ccc3c(c2)CCCC3)c1 685937067 AKEGKHNNKULNRC-UHFFFAOYSA-N 250.301 3.624 30 40 CHEB NC(=O)c1cccc(/N=C/c2cccc(Cl)c2Cl)c1 261151 IDWODYOLYJFAGR-QGMBQPNBSA-N 293.153 3.843 30 40 CHEB Cc1cccc(-c2nc3nc4ccccc4n3cc2C#N)c1 5615332 GXLQZVDGDWOMPI-UHFFFAOYSA-N 284.322 3.730 30 40 CHEB Cc1nc(C)n([C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)c1-c1ccccc1 5401459 LIPPNBQYWXZNKB-JKJDEIEHSA-N 295.386 3.968 30 40 CHEB N#Cc1ccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 288434 YFRGRNYNVOPCLE-RQZCQDPDSA-N 285.690 3.870 30 40 CHEB N#Cc1sc2nc3c(c(-c4ccco4)c2c1N)CCCC3 497265 MHQFILXFNJKKCL-UHFFFAOYSA-N 295.367 3.889 30 40 CHEB aggregator N#Cc1c(Cl)nsc1NCc1cc2ccccc2[nH]1 58544060 BNBNWJOMOCCIAV-UHFFFAOYSA-N 288.763 3.762 30 40 CHEB CCN(C(=O)c1ccoc1C)[C@@H](C)c1ccc(C#N)cc1 45500026 WXPPLYIBTSEVCY-LBPRGKRZSA-N 282.343 3.683 30 40 CHEB Cc1ccc([C@@H](NC(=O)c2ccc(C#N)cc2)C2CC2)cc1 11234041 LDHTXUZDTJSLPX-GOSISDBHSA-N 290.366 3.748 30 40 CHEB CCCC(=O)/C=C(\O)c1ccc(Br)cc1 408734127 KOUZXYFNPCMZBS-WQLSENKSSA-N 269.138 3.717 30 40 CHEB C/C(=N\Nc1ncnc2sc(C)c(C)c12)c1ccccn1 6790747 QQAPYCCTKYLXHU-VXLYETTFSA-N 297.387 3.539 30 40 CHEB COc1ccc(/C=C2/CSc3ccccc3C2=O)cc1O 96792536 BNBFHDMHECKFCE-WQLSENKSSA-N 298.363 3.773 30 40 CHEB CCCc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1CC 20842152 QJDLOOZPSGUTBR-UHFFFAOYSA-N 295.386 3.726 30 40 CHEB C=CCO[C@H]1CC2(CCN(C(C)=O)CC2)c2cc(C)ccc21 96241745 SCDYQERMBZBLSE-SFHVURJKSA-N 299.414 3.523 30 40 CHEB OC1(C#Cc2cc(F)cc(Cl)c2)CCCCC1 95633303 BCMDVOMOCNTWJW-UHFFFAOYSA-N 252.716 3.526 30 40 CHEB FC(F)(F)c1ccc(N/N=C/c2cccnc2)cc1 6225993 AJAJKJWBEKGHAD-GIJQJNRQSA-N 265.238 3.546 30 40 CHEB CCN1/C(=C/C(=O)c2ccco2)Sc2ccccc21 4601027 YHHNGOUUJHVMAA-GDNBJRDFSA-N 271.341 3.936 30 40 CHEB C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccccn1 32678743 RRLZIVOKCZBTQF-UHFFFAOYSA-N 292.791 3.625 30 40 CHEB C[C@H]1C[C@H](C)CN(c2oc(Cc3ccccc3)nc2C#N)C1 352170 FPYWORUYQDIISA-KBPBESRZSA-N 295.386 3.619 30 40 CHEB COc1ccc(/C=N\[C@@H]2C[C@@H](C)CC[C@@H]2C)c(OC)c1 104151920 JUWCYMHHKXRRGP-VJAPHWAVSA-N 275.392 3.947 30 40 CHEB Cc1ccc(-n2cc(-c3ccccc3)c(C#N)c2N)cc1 521794 JCFDLGDOHBRADK-UHFFFAOYSA-N 273.339 3.907 30 40 CHEB N#Cc1ccc(C(=O)OCc2ccccc2Cl)c(F)c1 9236025 OVBOWSKOMITGDN-UHFFFAOYSA-N 289.693 3.708 30 40 CHEB C=CC1(C)C(F)(F)C(F)(F)C(F)(F)C1(F)F 100501771 FLUZWMBWWIGTDU-UHFFFAOYSA-N 254.120 3.734 30 40 CHEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)N1CCc3ccccc3C1)C2 100261398 IHEQNYJMYBZQDG-XLIONFOSSA-N 295.426 3.954 30 40 CHEB O/N=C\c1cn(Cc2ccc(F)cc2)c2ccccc12 101603923 JBYOZROPLBDRKO-NVMNQCDNSA-N 268.291 3.637 30 40 CHEB COc1cc(OC)c(/N=C\c2ccccc2O)cc1Cl 2160193 VTSXAEWTTOXZHR-MFOYZWKCSA-N 291.734 3.813 30 40 CHEB Cc1cc(C(=O)/C=C/c2ccc3nccnc3c2)c(C)o1 44980041 XYHUJTYWNCGXNQ-GQCTYLIASA-N 278.311 3.736 30 40 CHEB CCOc1ccccc1Oc1ccc([N+](=O)[O-])cc1C#N 5089980 NDQRTAJNHYQFSK-UHFFFAOYSA-N 284.271 3.657 30 40 CHEB Cc1cc(/C=N/c2cccc(C(=O)O)c2C)cc(C)c1O 110504091 BXAYLVLWROJUCH-GIJQJNRQSA-N 283.327 3.766 30 40 CHEB C=C(C)CSc1nnc(-c2ccc(F)cc2)o1 45951921 OJUIATWHHLUDDO-UHFFFAOYSA-N 250.298 3.544 30 40 CHEB CCN(CCCC1(C#N)CCOCC1)c1ccc(F)cc1 330032923 UXOCCVVLTZZJGY-UHFFFAOYSA-N 290.382 3.753 30 40 CHEB CCOC(=O)c1ccc(/N=C(\NC(C)(C)C)C(C)C)cc1 17123538 DIXZQDBINQAKPN-UHFFFAOYSA-N 290.407 3.937 30 40 CHEB C[C@@H]1CCc2c(sc(/N=C/c3cccnc3)c2C#N)C1 66926 VFGHWVNOEYXQQG-VURRPDKYSA-N 281.384 3.890 30 40 CHEB CCOc1ccc(-c2ccc(C#N)c(Cl)n2)cc1 246215 HPKIJOVNELBATC-UHFFFAOYSA-N 258.708 3.672 30 40 CHEB O=C1CCCC/C1=C\Nc1ccc([N+](=O)[O-])c(Cl)c1 7881339 QHJPESLGPWGWJZ-CMDGGOBGSA-N 280.711 3.687 30 40 CHEB N#Cc1ccccc1CSc1ccccc1C(=O)O 12978279 OEUYXCOOIDPEBF-UHFFFAOYSA-N 269.325 3.549 30 40 CHEB COc1ccc(/C(C)=N\Nc2ccccc2)cc1OC 4050880 GERUPIWLKRBVNV-ATVHPVEESA-N 270.332 3.540 30 40 CHEB COc1ccc(/C=C/C(=O)c2cc(OC)cc(OC)c2)cc1 6002476 WUXJXFIZNJPAMA-RMKNXTFCSA-N 298.338 3.609 30 40 CHEB CCCC(=O)Nc1cccc(N[C@H]2CCC[C@H](C#N)C2)c1 225576990 HLKHEGUUSQFHLM-KBPBESRZSA-N 285.391 3.919 30 40 CHEB Cc1cc(OCCCCC#N)ccc1Br 95734267 FHQKCGVXSNYXDV-UHFFFAOYSA-N 268.154 3.830 30 40 CHEB N#Cc1ccc(OCCCC(F)(F)C(F)(F)F)cc1 98210914 STNZXQMBXVAHLP-UHFFFAOYSA-N 279.208 3.915 30 40 CHEB CCC(C)(C)c1ccc(Oc2nccnc2C#N)cc1 54379771 ZENJOXLTVIFDJK-UHFFFAOYSA-N 267.332 3.828 30 40 CHEB O=C(O/N=C/c1ccccc1)c1cc(Cl)cnc1Cl 4280868 DPXSTSDKECYZOD-REZTVBANSA-N 295.125 3.579 30 40 CHEB C=CCOC(=O)/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 1950606 GGJWAJAWDWASPJ-CSKARUKUSA-N 299.282 3.597 30 40 CHEB COc1cc(Cl)cc(/C=N/c2ccc(F)cc2)c1O 6453648 VYDLXHJPDHSETI-CAOOACKPSA-N 279.698 3.944 30 40 CHEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NC1CCCCC1)C2 8236532 WJBNVWWBQVGXEV-CXAGYDPISA-N 261.409 3.818 30 40 CHEB C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC/C2=N\N 12371957 GWWXKVVUGDVQGO-QPJQCUDZSA-N 284.403 3.563 30 40 CHEB biogenic Cc1cc(C)c(NC(=O)COc2ccccc2C#N)c(C)c1 3445516 JVPPCTJXJCZZKA-UHFFFAOYSA-N 294.354 3.501 30 40 CHEB C=CCOc1ccc(C(=O)Nc2ccccc2C)cc1OC 14136805 YCHFHJWNHLBECG-UHFFFAOYSA-N 297.354 3.821 30 40 CHEB N#C[C@H]1CCC[C@H]1Nc1ncnc2sc3c(c12)CCCC3 75092952 REEDQTQYKAXEKZ-ZYHUDNBSSA-N 298.415 3.674 30 40 CHEB Cc1cccc(/N=C2\NC(=O)/C(=C/c3ccco3)S2)c1C 5752370 IBOQMIVTMJGCQB-ZROIWOOFSA-N 298.367 3.788 30 40 CHEB CCOc1ccc(/C=C/C(=O)c2ccc(O)c(OC)c2)cc1 8322730 ZEYAOKSHMHMAOD-UXBLZVDNSA-N 298.338 3.696 30 40 CHEB Cc1c(/C=C\C(=O)/C=C/N(C)C)sc2ccccc12 33376456 RZLJCDJVWAVLCF-QNRZBPGKSA-N 271.385 3.867 30 40 CHEB COc1ccc(C(F)(F)F)cc1C(=O)C=C(C)C 575360777 MODLDFTYJYMTFJ-UHFFFAOYSA-N 258.239 3.863 30 40 CHEB C=CCNCc1ccc(OCc2ccccc2)cc1 6855881 RBSNTJXJCANRSF-UHFFFAOYSA-N 253.345 3.541 30 40 CHEB C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1Cc1nccn1C 55090664 MDBPHVFEHAYIGY-MSOLQXFVSA-N 293.414 3.868 30 40 CHEB CSc1ccc(C#N)cc1NC(=O)c1ccccc1 1383064 AVPDGEICJHEPCP-UHFFFAOYSA-N 268.341 3.532 30 40 CHEB O=[N+]([O-])c1ccc(N/N=C\c2ccc3ncccc3c2)cc1 35189690 UTDGBHPGEVDGRI-WQRHYEAKSA-N 292.298 3.589 30 40 CHEB CCCCc1ccc(C#CCO[C@@H](C)OCC)cc1 95633264 XCMACPGSPFDBQX-HNNXBMFYSA-N 260.377 3.780 30 40 CHEB CCOC(=O)/C(=C/c1ccc(F)cc1)C(=O)c1ccccc1 5722787 HDZBCWFTFWWBRB-FOWTUZBSSA-N 298.313 3.655 30 40 CHEB N#CC[C@@H](Cc1ccccc1)c1ccc2c(c1)OCO2 169043 XILVNJSKZFXRJZ-HNNXBMFYSA-N 265.312 3.655 30 40 CHEB Oc1ccc(/C=N/Nc2ccc(Cl)c(Cl)c2)cc1O 6790134 GTTULUKBPHVAKN-FRKPEAEDSA-N 297.141 3.851 30 40 CHEB N#CCNCc1ccc(-c2ccc(Cl)cc2Cl)o1 22076875 QRZDTGKQWIUJLP-UHFFFAOYSA-N 281.142 3.867 30 40 CHEB CO/N=C\c1c(Sc2ccccc2)nc2sccn12 5209543 YZFJLSLQIVKBOO-ZROIWOOFSA-N 289.385 3.527 30 40 CHEB CCN(CC)c1ccc(/C=N/Nc2ccccc2C)c(O)c1 4867196 HEZLDSRMRPJFHV-CPNJWEJPSA-N 297.402 3.993 30 40 CHEB Cc1ccccc1-c1nc(C#N)c(N2CCC[C@@H](C)C2)o1 72238477 XPBQVOVQGGHHAH-GFCCVEGCSA-N 281.359 3.758 30 40 CHEB CC[C@H](C)n1c(C#N)cc(N)c1Cc1ccccc1 225852627 KGOMCKOCHVILDT-LBPRGKRZSA-N 253.349 3.504 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1ccc(OCC)cc1 665123495 HRKTWOMSNUUVFU-GASCZTMLSA-N 286.375 3.800 30 40 CHEB C=CCN(CC=C)C(=O)c1ccc(Cl)cc1Cl 3196761 TZSFXOKGUUXLSI-UHFFFAOYSA-N 270.159 3.808 30 40 CHEB CCOc1cccc(/N=C\c2cc(C)n(C)c2C)c1 408789204 KPKQJLYXEMRTGO-BOPFTXTBSA-N 256.349 3.791 30 40 CHEB COc1ccc(/N=C/c2cc(Cl)ccc2O)cc1 5286750 FYGRJBYYFWNZLL-CXUHLZMHSA-N 261.708 3.805 30 40 CHEB CCN(Cc1ccn(C(C)C)n1)[C@@H](C)c1ccc(C#N)cc1 71909859 YQGDCRGJFXCFSX-HNNXBMFYSA-N 296.418 3.919 30 40 CHEB C=CCOC(=O)c1ccc(OCc2ccccc2F)cc1 216807407 CIQQLDIOXFTXQS-UHFFFAOYSA-N 286.302 3.748 30 40 CHEB Cc1cc(/C=N/O)cnc1SC1CCCCC1 72222783 GSXYIMDTUAJALC-OQLLNIDSSA-N 250.367 3.623 30 40 CHEB Cc1ccc(Cl)cc1C#C[C@](C)(O)c1ccccc1 95631743 VCYJYMMWVGVFIM-KRWDZBQOSA-N 270.759 3.908 30 40 CHEB CCCCC[C@@H](O)C#Cc1ccc(Cl)c(C)c1 95631680 XUHVCEHSHWRSDD-CQSZACIVSA-N 250.769 3.941 30 40 CHEB CC1=C2c3c(C)ccc4ccc(C)c(c34)[C@]2(O)[C@H](C)C1=O 1654061 BBRNUTRKWSLVBB-CWTRNNRKSA-N 278.351 3.650 30 40 CHEB N#Cc1ccsc1NC(=O)c1ccccc1Cl 2642280 IPCADQIYKSDSIW-UHFFFAOYSA-N 262.721 3.525 30 40 CHEB N#Cc1cc(F)c(NCc2ccc(F)cc2)c(F)c1 58054014 QRAANQNKKRNZRA-UHFFFAOYSA-N 262.234 3.588 30 40 CHEB N#CCSc1nc2c(c([C@@H]3CC=CCC3)c1C#N)CCC2 3894104 SWACGRXYUNHHOO-GFCCVEGCSA-N 295.411 3.881 30 40 CHEB C/C(=N\Nc1nc2ccccc2s1)c1cccnc1 5161309 JWMMGEBFIYWTGX-LICLKQGHSA-N 268.345 3.527 30 40 CHEB COc1cccc(/C=N/c2ccc(C)cc2C)c1O 6508967 VHNMQYWVZAUNMG-LICLKQGHSA-N 255.317 3.768 30 40 CHEB N#Cc1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 5687525 PKKNOMQPTZPTEM-UHFFFAOYSA-N 287.706 3.732 30 40 CHEB C=CCNc1nc(SC)nc(-c2ccc(C)cc2)c1C#N 19820739 QJZVBOSEUYUCCB-UHFFFAOYSA-N 296.399 3.644 30 40 CHEB Cc1cccc(C(=O)n2ccc3ccc(C#N)cc32)c1 216961199 MNEIZWQDHVPNEC-UHFFFAOYSA-N 260.296 3.510 30 40 CHEB Cc1nc(N)c(C#N)c(-c2ccncc2)c1-c1ccccc1 34953989 XNQSOGFKVUNUFD-UHFFFAOYSA-N 286.338 3.573 30 40 CHEB C=CCOc1ccc(NC(=S)NCCC(C)C)cc1 225380859 VUOXVBNHGGMLRO-UHFFFAOYSA-N 278.421 3.584 30 40 CHEB O=[N+]([O-])c1cc(F)c(Cl)cc1/N=C(\O)C(F)(F)F 4276736 VVYISDLLOLJBNR-UHFFFAOYSA-N 286.568 3.538 30 40 CHEB CC(C)(C)[C@]1([C@@H]2O[C@@H]2c2ccc(Cl)cc2)CO1 13764434 NTXHEYMUPOIYSN-YRGRVCCFSA-N 252.741 3.595 30 40 CHEB CCCCC[C@H](CN(C)C)C(=O)/C=C/c1ccc(O)cc1 1561028 LHEPYVCSJWUBFY-QSOAKEGCSA-N 289.419 3.733 30 40 CHEB Cc1cccc(C(=O)/C=C\Nc2ccccc2C(=O)O)c1 6276208 DVUXSTGVOHKHPA-KTKRTIGZSA-N 281.311 3.502 30 40 CHEB CC1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#N)CC[C@H]21 102286960 OCCKPAXCEIDZSF-IVMMDQJWSA-N 257.333 3.608 30 40 CHEB biogenic CC(C)=C[C@H]1[C@@H](C(=O)Nc2ccc(C#N)cc2)C1(C)C 27151128 UOKKAUAYENYROU-GJZGRUSLSA-N 268.360 3.735 30 40 CHEB CC1=NN(c2ccccc2)C(=N)/C1=N/Nc1ccc(C)cc1 111912488 ISCDUZDDXNKSAH-VWWNPVFKSA-N 291.358 3.636 30 40 CHEB CCOc1ccc(/C=N/c2ccc(C(=O)OC)cc2)cc1 95906 DLXQCCWPMBWLQI-LDADJPATSA-N 283.327 3.623 30 40 CHEB COc1cccc(/C=C(\C(C)=O)C(=O)c2ccccc2)c1 16957437 HJTCIWRIBANKCG-SFQUDFHCSA-N 280.323 3.551 30 40 CHEB CCOC(=O)c1ccc(/N=C\c2cccs2)cc1 17062956 UUSZEESQASLVQW-GDNBJRDFSA-N 259.330 3.675 30 40 CHEB COc1ccccc1/C=C/c1nc(C#N)c(NCC(C)C)o1 6883683 DFQVDMBSPNQKBM-CMDGGOBGSA-N 297.358 3.793 30 40 CHEB Cc1ccc(SCC(=O)Nc2ccc(CC#N)cc2)cc1 581625 FGXUPXOCPYLICF-UHFFFAOYSA-N 296.395 3.792 30 40 CHEB C#Cc1cccc(NC(=O)N2C[C@@H](C)CCC[C@H]2C)c1 76069058 XXTXJURRJCMGSG-UONOGXRCSA-N 270.376 3.710 30 40 CHEB C=CCN(CC=C)C(=O)c1cc(Cl)cc(Cl)c1 6261997 QRMKMBYBQMWESM-UHFFFAOYSA-N 270.159 3.808 30 40 CHEB Cc1ccc2c(c1)/C(=N\Nc1ccc(C)c(Cl)c1)C(=O)N2 6674116 HNWLMTINAYIUII-UHFFFAOYSA-N 299.761 3.725 30 40 CHEB C=CCNc1nc(-c2ccc(F)cc2)cc(C(F)F)n1 36613587 ULLDTQQFZOHVPC-UHFFFAOYSA-N 279.265 3.818 30 40 CHEB Clc1cnc(N/N=C/c2cccs2)c(Cl)c1 6528186 JJEJCNORHGMLRR-MKMNVTDBSA-N 272.160 3.896 30 40 CHEB CCN(CC)c1ccc(/N=C2/C(=O)Nc3ccccc32)cc1 18323995 UCLYYKBUUUEVLT-UHFFFAOYSA-N 293.370 3.606 30 40 CHEB CCCCCc1ccc(-c2ccc(/C(N)=N/O)cc2)nc1 9554165 RKBZGOWCGSEKOF-UHFFFAOYSA-N 283.375 3.576 30 40 CHEB CC[C@@H](C#N)SCC1CCN(C(=O)OC(C)(C)C)CC1 127929319 XDGWEIYNVWYBEA-ZDUSSCGKSA-N 298.452 3.669 30 40 CHEB CC(=O)/C(Cl)=N\Nc1ccc(Cl)cc1Cl 100316259 SOTSGIPEYHCULQ-NTEUORMPSA-N 265.527 3.547 30 40 CHEB CC[C@@H](C)C[C@@](C)(O)C#Cc1ccc(Cl)cc1 95631805 SDIHILKRUILLIW-DOMZBBRYSA-N 250.769 3.879 30 40 CHEB Nc1ccc(Cl)cc1/N=C/c1ccccc1[N+](=O)[O-] 16930459 ROFBIXBQOXWYIU-LZYBPNLTSA-N 275.695 3.581 30 40 CHEB CCOc1cccc(/C=N\N=C/c2cccc(OCC)c2)c1 19834081 NKMUBYOEMHBPBN-AXPXABNXSA-N 296.370 3.937 30 40 CHEB Cc1cc(N/N=C/c2ccc(O)cc2)nc2ccccc12 5330626 TVAYXXJFBXMYNZ-WOJGMQOQSA-N 277.327 3.695 30 40 CHEB O=C(/C=C\c1cc(F)cc(F)c1)c1cccc([N+](=O)[O-])c1 33376756 DFZDZKYUXKTEKK-PLNGDYQASA-N 289.237 3.769 30 40 CHEB CN(Cc1ccc2ccccc2c1)c1ccc(C#N)cn1 40024847 IPDAMCAALSPMKX-UHFFFAOYSA-N 273.339 3.743 30 40 CHEB O=C1C(O)=C(CC=C(Cl)Cl)C(=O)c2ccccc21 100590201 LKEVYYRGUCTKBS-UHFFFAOYSA-N 283.110 3.587 30 40 CHEB in-vivo CC(=O)/C(Sc1nc2ccccc2s1)=C(/C)O 127851 HCYOMIJSYRDYKD-YRNVUSSQSA-N 265.359 3.767 30 40 CHEB C/C(=N\Nc1ccccc1Cl)c1ccccc1O 105353733 JDWYTUWMKKYTOM-MHWRWJLKSA-N 260.724 3.882 30 40 CHEB CCn1c(N/N=C(/C)c2cccs2)nc2ccccc21 408692450 MSWKMLPJKPRAMS-BOPFTXTBSA-N 284.388 3.954 30 40 CHEB N#Cc1ccc(CN2CCCc3cc(F)cc(F)c32)cc1 36753981 VSAQMQGMKWDHAN-UHFFFAOYSA-N 284.309 3.789 30 40 CHEB CC(C)Oc1ccc(CNCc2cccc(C#N)c2)cc1F 78602378 MOOYWZFUADHLJP-UHFFFAOYSA-N 298.361 3.774 30 40 CHEB COc1ccc(/N=C/c2coc3ccccc3c2=O)cc1 226759746 FTULJKJFEHPOQR-VCHYOVAHSA-N 279.295 3.552 30 40 CHEB O/N=C/c1ccc(-c2nc3cc(Cl)ccc3o2)cc1 41127070 HIHKFMFWYPGEDD-LZYBPNLTSA-N 272.691 3.956 30 40 CHEB CCN1c2cc(OC)c(C#N)cc2[C@@H](C)CC1(C)C 223776644 PPDCTZORJQIEQE-NSHDSACASA-N 258.365 3.679 30 40 CHEB CCOc1cc(/C=N/c2ccc(OC)cc2)ccc1O 575680 HALDHAKNUCRBRK-GZTJUZNOSA-N 271.316 3.550 30 40 CHEB C=C1CC[C@@H]([N+](=O)[O-])[C@](C)(N=O)CC[C@@H]2[C@@H]1CC2(C)C 5741688 IXMGPRFXGAEAOT-RGCMKSIDSA-N 280.368 3.949 30 40 CHEB COc1cc(/C=C\C(C)=N/Nc2ccccc2)ccc1O 17303296 CARBZLPSZKHGRZ-RLZSCASISA-N 282.343 3.902 30 40 CHEB O=C1S[C@@H](c2ccccc2)N/C1=C\c1ccccc1 1707426 JKIIOFOLMSPCAU-SZGZABIGSA-N 267.353 3.589 30 40 CHEB CN(C)c1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 12598794 GUTSWDYMYNLJEK-LFYBBSHMSA-N 296.326 3.557 30 40 CHEB C=CCC(CC=C)C(=O)NCC(C)(C)c1cccc(F)c1 79101881 XIDWNJBCMJFQDG-UHFFFAOYSA-N 289.394 3.988 30 40 CHEB CC/N=C1\S/C(=C/c2ccc(CC)cc2)C(=O)N1CC 6708803 BZMOOSMNISEXLU-ONKHVRGJSA-N 288.416 3.561 30 40 CHEB Cc1ccccc1-c1nc(C#N)c(NCc2cccnc2)o1 72238491 DVIIYAZMIICPFD-UHFFFAOYSA-N 290.326 3.529 30 40 CHEB CC(=O)Nc1c(C#N)c(C)c(C)n1-c1c(C)cc(C)cc1C 1660279 SQNSSHZDFIHXLD-UHFFFAOYSA-N 295.386 3.849 30 40 CHEB CCC/N=C(/S)N1CCC(Cc2ccccc2)CC1 13827929 ONTIOBQBCMJYFN-UHFFFAOYSA-N 276.449 3.637 30 40 CHEB Cc1ccccc1/C=C1/S/C(=N/c2ccccc2)NC1=O 5201254 WUUDNVKYHJWRAI-RVDMUPIBSA-N 294.379 3.887 30 40 CHEB COc1ccc(C(=O)/C=C(\C)Nc2cccc(O)c2)cc1 32100323 ZHIZMGDQLGUPRX-ZRDIBKRKSA-N 283.327 3.599 30 40 CHEB CC(C)(C)S[C@]1(C#N)C[C@@]1(C#N)SC(C)(C)C 3852287 VJXONMVWAPFJSM-STQMWFEESA-N 268.451 3.978 30 40 CHEB biogenic C/C(=N\OC(=O)Nc1ccccc1)c1cc(C)ccc1O 5541895 KOGUXKDKZAGVSL-LDADJPATSA-N 284.315 3.673 30 40 CHEB Cc1[nH]c2ccccc2c1/C=N/c1ccc(O)cc1 46098 CNPNCAOCVPCUOV-LICLKQGHSA-N 250.301 3.933 30 40 CHEB O=[N+]([O-])c1ccc(Cl)c(/C=N/c2ccc(O)cc2)c1 292466 HWFHOBDJUSBEPD-OVCLIPMQSA-N 276.679 3.704 30 40 CHEB O=C(ON=C1C2CC3CC(C2)CC1C3)c1ccc(F)cc1 79966 FVLBQNHOHIKCOZ-UHFFFAOYSA-N 287.334 3.795 30 40 CHEB Cc1ccc(N2C(=O)CC[C@]2(C#N)c2ccccc2)cc1 550205 XFHZHMCQRMNDPT-SFHVURJKSA-N 276.339 3.541 30 40 CHEB N#Cc1ccccc1CSc1ncnc2ccccc12 3536683 UGWQZOSGYBPIGW-UHFFFAOYSA-N 277.352 3.794 30 40 CHEB N#C[C@H]1C(=S)NC2=C(CCCC2)C12CCCCC2 5044027 NBQLMTHFUYOGJT-LBPRGKRZSA-N 260.406 3.835 30 40 CHEB CC1(C)CC(=O)C(c2nc3ccccc3s2)=C(O)C1 5177989 PRRYHLSPFVHAHM-UHFFFAOYSA-N 273.357 3.955 30 40 CHEB O/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12 4678255 JBYOZROPLBDRKO-GIJQJNRQSA-N 268.291 3.637 30 40 CHEB C[Si](C)(C)C#Cc1ccccc1O[C@@H]1CCCCO1 169909903 PMTUMDNRSCUUES-MRXNPFEDSA-N 274.436 3.821 30 40 CHEB CCC(CC)(CCC#N)CN[C@@H]1COC2(CCCC2)C1 32553286 ZQFGKBYXXROXTJ-HNNXBMFYSA-N 278.440 3.788 30 40 CHEB C=C(Br)CCc1ccc(OCC)cc1 43208749 NRWFOVDGLHUIGU-UHFFFAOYSA-N 255.155 3.927 30 40 CHEB CC(C)=CC(=O)c1c(F)c(F)c(F)c(F)c1F 167827287 PENSFYKOMSOTTN-UHFFFAOYSA-N 250.166 3.531 30 40 CHEB C[C@@H](Nc1ncccc1C#N)c1ccccc1Cl 24107402 MPWFHHVSXPQPNY-SNVBAGLBSA-N 257.724 3.780 30 40 CHEB Cc1cc(S[C@H](C)C#N)n2c(nc3ccccc32)c1C#N 4485074 MQAGTOCTALAMJU-LLVKDONJSA-N 292.367 3.672 30 40 CHEB C[C@H](SC1CCCCC1)C(=O)Nc1cccc(C#N)c1 7602962 LVDCHOUYNASRGZ-LBPRGKRZSA-N 288.416 3.951 30 40 CHEB O=C(/C=C\c1ccccc1)CC(=O)/C=C/c1ccccc1 31872166 UXLWOYFDJVFCBR-HEEUSZRZSA-N 276.335 3.942 30 40 CHEB C/C(=N\Nc1nc(C)c(C)s1)c1ccc(F)cc1 409051954 HJSRKOAGHQFHKU-CXUHLZMHSA-N 263.341 3.735 30 40 CHEB N#Cc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1 575361957 VJGNPJMZRCUIPW-UHFFFAOYSA-N 299.145 3.574 30 40 CHEB CCn1c(N/N=C/c2ccc(OC)cc2)nc2ccccc21 5072777 KLVREYPGPXOYQB-LDADJPATSA-N 294.358 3.511 30 40 CHEB N#C[C@]1(c2nc3ccccc3[nH]2)C[C@H]1c1cccs1 6188409 AHDAPILDWDOCPV-ZUZCIYMTSA-N 265.341 3.573 30 40 CHEB N#CC1CCN(Cc2ccc(Oc3ccccc3)o2)CC1 97236366 TXZMVVCKFCPDDA-UHFFFAOYSA-N 282.343 3.807 30 40 CHEB COc1ccccc1/C=C1/CCc2ccccc2C1=O 12368660 FLTXETIZXYAOLF-QINSGFPZSA-N 264.324 3.908 30 40 CHEB C(\CSC/C=N\Nc1ccccc1)=N\Nc1ccccc1 5440861 WQXCCJULORSYER-WHYMJUELSA-N 298.415 3.915 30 40 CHEB C[C@H]1CCCc2c1nc(N)c(C#N)c2-c1ccccc1 19095732 QEZKPMXRGSAPLE-NSHDSACASA-N 263.344 3.642 30 40 CHEB C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)NC1CCCCC1)C2 100261423 WJBNVWWBQVGXEV-SUMWQHHRSA-N 261.409 3.818 30 40 CHEB C#Cc1cccc(NC(=O)N2C[C@H](C)CCC[C@@H]2C)c1 76069050 XXTXJURRJCMGSG-KGLIPLIRSA-N 270.376 3.710 30 40 CHEB O=C(/C(Cl)=C/Nc1ccc(F)c(F)c1)C(F)(F)F 3183514 RIDOVTUZOWKTNG-XQRVVYSFSA-N 285.599 3.588 30 40 CHEB CCCc1noc2c1/C(=N\O)C[C@@H](c1ccccc1)C2 100551854 AXJATIZSPNEBAD-OFWFEXPASA-N 270.332 3.535 30 40 CHEB Cc1csc(Sc2cccc(F)c2C#N)n1 57797266 WFMUIGCZHHYFCV-UHFFFAOYSA-N 250.323 3.614 30 40 CHEB N#Cc1ccccc1COC(=O)c1ccc(Cl)cc1F 18808642 UHSFVDOAVLYIMD-UHFFFAOYSA-N 289.693 3.708 30 40 CHEB C[C@H]1CCC[C@H](C)N1/N=C/c1c(F)cccc1F 6199836 QTOQJADUWOLWFL-WRKDVHLXSA-N 252.308 3.562 30 40 CHEB Cc1ccc(/C=N/Nc2ncc(Cl)cc2Cl)o1 5938807 ADKUSUMCCYHFFA-GIDUJCDVSA-N 270.119 3.736 30 40 CHEB C/C(=C\C(=O)c1cccnc1)Nc1cc(C)ccc1C 32100650 DWOOZYXYPILSST-GXDHUFHOSA-N 266.344 3.897 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1ccccc1C 664444091 RFJUOBBOCUKMIZ-OKILXGFUSA-N 256.349 3.710 30 40 CHEB C=C[C@H]1CN2CC[C@@H]1C[C@@H]2Cc1ccnc2ccccc12 5495159 UFJOYVQIDSNLHC-ZMSDIMECSA-N 278.399 3.674 30 40 CHEB C/C(=N\O)c1ccc2c(Br)ccc3c2c1CC3 16953595 XLJWLASWONJHLK-LZYBPNLTSA-N 290.160 3.899 30 40 CHEB CC(=O)Nc1ccc(/C=C\C(=O)c2ccccc2)cc1 4701260 MJYUMWOKEJNYEM-XFXZXTDPSA-N 265.312 3.541 30 40 CHEB CC(C)c1ccc2c(c1)/C(=N/Nc1ccccn1)C(O)=N2 7994016 NBMNNEKHLDGARU-UHFFFAOYSA-N 280.331 3.623 30 40 CHEB CCn1c(SC[C@H](C#N)CCC#N)nc2ccccc21 8164982 DQWMEMYNYHFCSS-LBPRGKRZSA-N 284.388 3.592 30 40 CHEB CCO[P@](=O)(C#CC(C)(C)C)C1(O)CCCCC1 2318849 OOTJJPAUSUKOJK-GOSISDBHSA-N 272.325 3.961 30 40 CHEB N#Cc1cn(C(=O)c2cccc(Cl)c2)c2ccccc12 49877158 ZJLHCEYEEXMYJA-UHFFFAOYSA-N 280.714 3.855 30 40 CHEB N#CCCCSc1nnc(-c2ccc(Cl)cc2)o1 9315145 LUXDWZQUOSLSJW-UHFFFAOYSA-N 279.752 3.786 30 40 CHEB C[C@@H]1c2c(F)cccc2CCN1c1cccc(F)c1C#N 545913760 OFCGMWDKFFMQIV-LLVKDONJSA-N 284.309 3.960 30 40 CHEB CCc1c(N)cc(C#N)n1Cc1cccc2ccccc12 225856957 RZGHIOBHKCLEMA-UHFFFAOYSA-N 275.355 3.706 30 40 CHEB CC(=O)/C=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 685937043 AALSYOVVGUEFTI-NSCUHMNNSA-N 297.310 3.776 30 40 CHEB COc1ccc(Nc2ccc(N)cc2C#N)cc1Cl 41020466 BNQLKFTYMQHQOY-UHFFFAOYSA-N 273.723 3.546 30 40 CHEB CC(C)(C)C1=C[C@H](C(C#N)C#N)c2ccccc2O1 86355 IMBXCARUPOSNGA-CYBMUJFWSA-N 252.317 3.756 30 40 CHEB CC(=O)c1c(Nc2cccc(Cl)c2)sc(N)c1C#N 126061 GRCQVMIXJBBNRY-UHFFFAOYSA-N 291.763 3.802 30 40 CHEB C#CCOC(=O)c1cc(-c2ccccc2)nc2ccccc12 58818330 AYYVYAGHSCHTQJ-UHFFFAOYSA-N 287.318 3.692 30 40 CHEB N#Cc1c(/N=C/c2ccc(O)cc2O)sc2c1CCCC2 100548045 XSVDVICOKJCXSF-GIJQJNRQSA-N 298.367 3.660 30 40 CHEB Fc1ccc(N/N=C/c2c[nH]c3ccccc23)c(F)c1 5162057 ZXKYLEQMVNCJNW-DJKKODMXSA-N 271.270 3.892 30 40 CHEB N#C[C@@H](C(=O)c1cccs1)c1nc2ccccc2s1 5777619 IJMRNDDBLQYSHL-VIFPVBQESA-N 284.365 3.848 30 40 CHEB N#CCCCSc1nnc(-c2cc3ccccc3o2)o1 96452661 WDQUSLGIYWHBCU-UHFFFAOYSA-N 285.328 3.879 30 40 CHEB N#CC1(c2cc(Br)ccc2F)CCCC1 75933857 YMSHXVPRAAAIQE-UHFFFAOYSA-N 268.129 3.924 30 40 CHEB Cc1c(C#N)c(=O)oc2cc(OCc3ccccc3)ccc12 72226065 ZHMXKSBYYQERTH-UHFFFAOYSA-N 291.306 3.552 30 40 CHEB CC(C)c1ccc([C@H](OC[C@@H]2CO2)C(F)(F)F)cc1 95096045 FTHDJDLLFDZAGL-STQMWFEESA-N 274.282 3.829 30 40 CHEB CC1=CC(C)(C)N(C(C)C)c2ccc(C=NO)cc21 260567567 LUCZLABTDLTCIA-UHFFFAOYSA-N 258.365 3.905 30 40 CHEB C=CCN(CC=C)c1cccc(Br)c1 95915506 BADPJGVDSIXJKT-UHFFFAOYSA-N 252.155 3.628 30 40 CHEB COc1ccc2c(c1)[C@]1(C)CCC[C@](C)(C=O)[C@H]1CC2 5004450 XFBMUCKBDHHVRE-KURKYZTESA-N 272.388 3.904 30 40 CHEB CCOc1cccc(/C=C/C(=O)c2ccc(C#N)cc2)c1 40139517 OIMSAXSQSRQKJD-DHZHZOJOSA-N 277.323 3.853 30 40 CHEB CCc1n[nH]c(=S)n1/N=C/c1cccc2ccccc12 6519868 WKQZZWCJNCETGI-MHWRWJLKSA-N 282.372 3.538 30 40 CHEB COc1ccc(C)cc1/C=C/C(=O)Nc1cccc(C#N)c1 6789337 RGUFHIMDXXWNKR-VQHVLOKHSA-N 292.338 3.527 30 40 CHEB Cc1ccc(/C=N/c2cccc([N+](=O)[O-])c2C)cc1 561324 CCYJOKOENPUCIK-MHWRWJLKSA-N 254.289 3.962 30 40 CHEB O=C1C=CC2=N[C@@]34CCCC[C@H]3CC3=C(CCCC3)N4C2=C1 517286 DDBSWDOVRIISKC-IFXJQAMLSA-N 294.398 3.884 30 40 CHEB biogenic Cc1ccc(C#N)cc1NC(=O)Nc1cc(C#N)ccc1C 69452484 ZCPUKTYLIWCCCL-UHFFFAOYSA-N 290.326 3.691 30 40 CHEB CC(C)=C[C@@H]1[C@@H](C(=O)Nc2ccc(C#N)cc2)C1(C)C 27151126 UOKKAUAYENYROU-CABCVRRESA-N 268.360 3.735 30 40 CHEB CC(=O)/C(=N\Nc1ccccc1)SC#Cc1ccccc1 16102138 QQQYJDDTUFUBMD-HTXNQAPBSA-N 294.379 3.743 30 40 CHEB CN(Cc1ccc(Cl)s1)C(=O)c1cccc(C#N)c1 7979776 LZNXKLABPZUCQJ-UHFFFAOYSA-N 290.775 3.545 30 40 CHEB CCCn1c(C)nnc1S[C@@H](C#N)C1CCCCC1 89707468 ZFZQAWHXGSEVPZ-ZDUSSCGKSA-N 278.425 3.561 30 40 CHEB C=CCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1 73640145 OHYRHUVUAGYEDS-UHFFFAOYSA-N 287.271 3.506 30 40 CHEB CCCC[C@@H](CC)[C@@H](O)C#Cc1cc(OC)ccc1OC 95632953 ZTQQMCPUCMDBNK-PBHICJAKSA-N 290.403 3.633 30 40 CHEB N#Cc1c(NC(=O)c2ccncc2)sc2c1CCCCC2 2742392 BPQYKEQWIDSYGJ-UHFFFAOYSA-N 297.383 3.536 30 40 CHEB C=CCOc1cccc([C@@H]2CC(=O)Nc3ccsc32)c1 12363628 XGEIDZULIHAANZ-ZDUSSCGKSA-N 285.368 3.787 30 40 CHEB C/C(=N\Nc1ccc(C(F)(F)F)cn1)c1ccccc1O 105500610 AIILDHIURKQTDS-DJKKODMXSA-N 295.264 3.642 30 40 CHEB Cc1nc(C)c(C#N)c(SCc2ccc(Cl)cc2)n1 25959345 PCWTXQTZJSMDIO-UHFFFAOYSA-N 289.791 3.911 30 40 CHEB COc1ccc([C@@H](NCc2ccc(C#N)cc2)C2CC2)cc1 65522093 RMQZGZSPKBNLBU-IBGZPJMESA-N 292.382 3.808 30 40 CHEB CC1(C)[C@H]2CC=C(/C=N/Nc3ccc(Cl)nn3)[C@@H]1C2 20930070 BRJGSYJIEZZPME-GZSWPZRASA-N 276.771 3.520 30 40 CHEB COc1ccc2nc(C(F)(F)F)c(C#N)c(Cl)c2c1 33944411 MJVGKFJOTCTMDJ-UHFFFAOYSA-N 286.640 3.787 30 40 CHEB C=CCN1C(=O)/C(=C/c2ccc(CC)cc2)SC1=S 33399228 GGUDXSKINSZTAS-RAXLEYEMSA-N 289.425 3.636 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccccc2OC)cc1 32115957 HNDVVTWPVUEKTQ-FMIVXFBMSA-N 268.312 3.600 30 40 CHEB C/C(=C\C(=O)c1cccnc1)Nc1cccc(Cl)c1 32100614 ZBYZCNQTTNBLCM-DHZHZOJOSA-N 272.735 3.934 30 40 CHEB CCCCCn1c(C#N)cc(N)c1N1CCCCCC1 225872470 QVGHAXIOGAUXNO-UHFFFAOYSA-N 274.412 3.513 30 40 CHEB CCc1cccc2c1NC(=O)/C2=N\Nc1cc(C)ccc1C 223733392 UXXLKUSUZOXHSD-UHFFFAOYSA-N 293.370 3.634 30 40 CHEB CC[C@H](Nc1ccc(C#N)cn1)c1ccc(OC)cc1 40024851 CUCRUWYBFVNBOJ-HNNXBMFYSA-N 267.332 3.525 30 40 CHEB CC(C)C/C(=N\Nc1ccccc1)c1ccccn1 5004236 VSUOVFCLAPWVJG-KNTRCKAVSA-N 253.349 3.944 30 40 CHEB CCCCCCC(=O)/C=C\c1ccc2c(c1)OCO2 17062275 PJPGDSMGAMXPEF-CLFYSBASSA-N 260.333 3.968 30 40 CHEB O=c1oc2ccccc2c(O)c1/C=N/c1ccc(Cl)cc1 18158890 KFEYJBGERCBYHB-GIJQJNRQSA-N 299.713 3.903 30 40 CHEB CC1=CC(=O)/C(=C/c2ccc3c(c2)OCO3)C(C)(C)C1 1678152 HVGUTGQHMXVEDL-QPEQYQDCSA-N 270.328 3.744 30 40 CHEB C(=N/c1ccc2c(c1)OCO2)\c1c[nH]c2ccccc12 571310 KYFJQQKLAQMOCU-CAOOACKPSA-N 264.284 3.647 30 40 CHEB COc1ccccc1CN/N=C(\C)c1cc(C)ccc1C 20762393 ACBFMEOFDNEKEA-HMMYKYKNSA-N 282.387 3.826 30 40 CHEB Clc1cccc(/N=C/c2ccc(N3CCOCC3)o2)c1 409016082 UMDILVYBYDVDHO-GZTJUZNOSA-N 290.750 3.520 30 40 CHEB O=[N+]([O-])c1cccc(/C=[N+](\[O-])c2ccc(Cl)cc2)c1 5016454 NMJVTPARBRAYKB-DHDCSXOGSA-N 276.679 3.509 30 40 CHEB CN(CC#C[C@@]1(C)CCCC(C)(C)O1)c1ccccc1 6659255 WZLWKMFVYDGVKL-GOSISDBHSA-N 271.404 3.864 30 40 CHEB CC[C@H]1CS/C(=N\c2ccccc2C(F)(F)F)N1 6936912 AYLUWFOOWIALAM-QMMMGPOBSA-N 274.311 3.808 30 40 CHEB C=CCN(C(=O)c1nc(-c2ccco2)sc1C)C1CC1 95459040 MRFSTGXCHJUZCV-UHFFFAOYSA-N 288.372 3.502 30 40 CHEB COC(=O)c1sc(C)cc1OCCCC(C)(C)C#N 95429760 ZABMOSSXDPALLL-UHFFFAOYSA-N 281.377 3.552 30 40 CHEB C=CCOc1ccc(NC(=S)NC(CC)CC)cc1 225801590 XHXRBRUNDBZYAM-UHFFFAOYSA-N 278.421 3.726 30 40 CHEB CCOc1cc(C#N)c(Cl)cc1OCC(C)C 225293795 QZJDJJHVHYPICT-UHFFFAOYSA-N 253.729 3.645 30 40 CHEB COc1ccccc1/C=C/C(=O)/C=C\c1ccccc1O 13152254 RNDFIDUOVAGOQF-PJABCKPXSA-N 280.323 3.697 30 40 CHEB CC(C)=N/N=C(\Cc1nc2ccccc2[nH]1)c1ccccc1 338824 UPEBYKBPMDXIMW-OQKWZONESA-N 290.370 3.991 30 40 CHEB CCN(Cc1ccc(C#N)cc1F)C(=O)c1cccc(C)c1 40108421 RVSMLVDTHVFJCT-UHFFFAOYSA-N 296.345 3.668 30 40 CHEB COc1ccc([C@@H](/C(Cl)=N\O)c2ccccc2)cc1 101314384 BGBHZWXRIOJFFB-AQTLKONXSA-N 275.735 3.854 30 40 CHEB C=CC[C@H](NCc1ccco1)c1ccc(OC)c(OC)c1 300124 GAGCECHPTVMDCP-HNNXBMFYSA-N 287.359 3.704 30 40 CHEB Cc1ccc(/C=C/C(=O)OCc2ccc(C#N)cc2)cc1 3352886 HGMKDGGJWROLIR-ZHACJKMWSA-N 277.323 3.623 30 40 CHEB C[C@H]1CCCCN1CC#C[C@@]1(C)CCCC(C)(C)O1 15079617 RRUDIIVBXNZDGC-DOTOQJQBSA-N 263.425 3.602 30 40 CHEB C[C@@H](C#N)OC(=O)c1cc(-c2ccco2)nc2ccccc12 5890511 GLYNSNHHZRIKLE-NSHDSACASA-N 292.294 3.564 30 40 CHEB C=CCN1CCC(N[C@H]2c3ccccc3CC[C@@H]2C)CC1 95460389 RRBABYHXSBPLKG-HNAYVOBHSA-N 284.447 3.550 30 40 CHEB Cc1ccc2c(c1)/C(=N/Nc1cc(Cl)ccc1C)C(=O)N2 223723125 XXEJPSLKOIBQLJ-UHFFFAOYSA-N 299.761 3.725 30 40 CHEB Cc1ccc(S(=O)(=O)OC[C@@H](C)c2ccccc2)cc1 98175182 LWODUZBQQRSKOF-CQSZACIVSA-N 290.384 3.504 30 40 CHEB O=C(/C=C/c1ccccc1F)c1cccc([N+](=O)[O-])c1 7036541 HCIHGBQVFALYSG-CMDGGOBGSA-N 271.247 3.630 30 40 CHEB aggregator CN/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 245225835 SBVFQTNRIXLYNI-FBCRTLRFSA-N 298.430 3.824 30 40 CHEB COC(=O)c1ccc(/C=N/c2ccc3ncccc3c2)cc1 85511 PHFSZHLIYFMOEX-UDWIEESQSA-N 290.322 3.772 30 40 CHEB [O-]/[N+](=C\c1ccc(OC(F)F)cc1)c1ccccc1 84388 HTKRTIYHUBSJSN-YVLHZVERSA-N 263.243 3.549 30 40 CHEB N#Cc1ccc(NC(=O)NCc2cccs2)cc1Cl 40087089 SRRSXDFXSQGBMN-UHFFFAOYSA-N 291.763 3.595 30 40 CHEB NC(=O)c1ccc(/N=C/c2ccc3ccccc3c2)cc1 291927 SYRVRSNUFSPMOQ-UDWIEESQSA-N 274.323 3.689 30 40 CHEB C#Cc1cccc(NC(=O)C(C)(C)c2ccccc2)c1 12977262 HKTSVMGLJHYEMB-UHFFFAOYSA-N 263.340 3.584 30 40 CHEB Cc1cc(/C=N/c2ccc(C(=O)O)c(Cl)c2)c(C)n1C 408782169 IFIUWCKJLFEWFP-CAOOACKPSA-N 290.750 3.744 30 40 CHEB CC(C)(C)n1nc(-c2cccc3ccccc23)c(C#N)c1N 90562710 VQIRZHRXSCWFNN-UHFFFAOYSA-N 290.370 3.912 30 40 CHEB in-vitro C=C(C)COC(=O)c1ccccc1NC(=O)c1ccccc1 12811237 RKINRDWLSWZSDN-UHFFFAOYSA-N 295.338 3.672 30 40 CHEB CCCCCc1cc[n+](CC(=O)c2ccccc2)cc1 1640986 YZDHLAOJWNRQAK-UHFFFAOYSA-N 268.380 3.590 30 40 CHEB N#CCCCCCCCCC(=O)c1ccc(O)cc1O 1736280 YEUAUYRTCQDUBY-UHFFFAOYSA-N 275.348 3.925 30 40 CHEB C=CCO[C@H](C)C(=O)N[C@H](c1cccs1)C1CCCC1 58025770 UZTNDAVBBFKLKP-DOMZBBRYSA-N 293.432 3.687 30 40 CHEB CC(C)Oc1ccc(NC(=O)c2ccc(C#N)cc2)cc1 20473166 QPHHTKVMIKTMFY-UHFFFAOYSA-N 280.327 3.598 30 40 CHEB Cc1ccc([C@@H](C)OC(=O)c2ccc(C#N)cc2)cc1 16468077 VTSVBLGZDXBKTK-CYBMUJFWSA-N 265.312 3.785 30 40 CHEB C#CCOc1cccc(CNc2ccccc2CC)c1 409111357 IMHRHJSVVAJYBF-UHFFFAOYSA-N 265.356 3.873 30 40 CHEB COc1ccccc1/C=C/C(=O)c1ccccc1OC 32115955 HFNIVOHFLDWPRC-VAWYXSNFSA-N 268.312 3.600 30 40 CHEB CCCCC[C@H](O)C#Cc1ccc(Cl)cc1C 95633423 FEAPSFFMDQNVTN-HNNXBMFYSA-N 250.769 3.941 30 40 CHEB CC[C@@H](C)C/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 5081213 IDWRVKRTUHQZTE-OLULMYBYSA-N 294.311 3.727 30 40 CHEB C=CCCC(=O)NCc1cc(-c2ccco2)cs1 1775968138 KESBZRKQCYBCDB-UHFFFAOYSA-N 261.346 3.591 30 40 CHEB CCC[C@](C)(O)C#C[C@@](C)(O)c1ccc2ccccc2c1 3154478 DXMABHSRXYIDRB-RBUKOAKNSA-N 282.383 3.602 30 40 CHEB COc1ccc(C(=O)/C=C\Nc2ccccc2C)cc1 106690781 LECFTTGFTXHHKN-QXMHVHEDSA-N 267.328 3.812 30 40 CHEB CCCCC#CCN1CCCC[C@H]1c1cccnc1 55231607 IHUGHGYLIPFFKV-KRWDZBQOSA-N 256.393 3.802 30 40 CHEB biogenic Cc1cc(C)c2c(-c3ccccc3)nc(SCC#N)n2n1 6589820 HACFTSCYHAIECW-UHFFFAOYSA-N 294.383 3.629 30 40 CHEB CC(C)(C)c1csc(N/N=C/c2ccccc2O)n1 4616634 YRMKBKRHTFNDRL-OVCLIPMQSA-N 275.377 3.592 30 40 CHEB Cc1ccc(/N=C\c2cccc([N+](=O)[O-])c2O)c(C)c1 409101013 OITHSQSWQTZQLF-SXGWCWSVSA-N 270.288 3.668 30 40 CHEB Cc1csc([C@H](C#N)C(=O)c2cc(C)n(C3CC3)c2C)n1 97048949 AEVKTXJRULALAF-CQSZACIVSA-N 299.399 3.695 30 40 CHEB CC[C@H](C#N)SCC1CCN(C(=O)OC(C)(C)C)CC1 127929548 XDGWEIYNVWYBEA-CYBMUJFWSA-N 298.452 3.669 30 40 CHEB O/N=C/c1cccc(-c2nc3ccc(F)cc3s2)c1 45923186 XUSUYKKQAWEPRF-LZYBPNLTSA-N 272.304 3.911 30 40 CHEB CN(C)/N=C/c1ccc(-c2cccc(Br)c2)o1 5912324 FAJUNMFEMLMKAN-OQLLNIDSSA-N 293.164 3.605 30 40 CHEB C/C(=N\OC(=O)[C@@H]1C[C@@H]1c1ccccc1)c1ccccc1 13118657 USZMRMOXPZKKKA-FUEBIDMXSA-N 279.339 3.758 30 40 CHEB C=CCOC(=O)c1ccc(OCc2ccccc2)cc1 203972136 OJOJJEBNCJWGQV-UHFFFAOYSA-N 268.312 3.608 30 40 CHEB N#Cc1cc([N+](=O)[O-])ccc1NCc1cccc(Cl)c1 4905614 POHYLVZZTXDKEW-UHFFFAOYSA-N 287.706 3.732 30 40 CHEB CSc1ccccc1C(=O)Nc1sccc1C#N 4517439 IVXBGYLYPOBJRQ-UHFFFAOYSA-N 274.370 3.594 30 40 CHEB COc1ccc(OC)c(C(=O)/C=C/c2cccc(F)c2)c1 7744813 QAKGVBPFDIQTCI-SOFGYWHQSA-N 286.302 3.739 30 40 CHEB CCN(C[C@H](C)C#N)C(=O)c1ccc(Cl)c(Cl)c1 42295975 AOMXJUOQDKJGFH-SECBINFHSA-N 285.174 3.615 30 40 CHEB CC(=O)Nc1ccc(/N=C/c2cc(Cl)ccc2O)cc1 3196590 GNHHNTXGQZYLNC-RQZCQDPDSA-N 288.734 3.755 30 40 CHEB C=CCc1ccc(OCCCNC2CCCC2)c(OC)c1 2191201 CJWFEPFNGMJMPL-UHFFFAOYSA-N 289.419 3.725 30 40 CHEB CCn1c(N/N=C/c2ccc(C)cc2)nc2ccccc21 408692125 DXAAGGDFKIXNKC-LDADJPATSA-N 278.359 3.811 30 40 CHEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(C(C)C)cc1 39560688 SISDLZTWGOSCLQ-YSIASYRMSA-N 298.474 3.796 30 40 CHEB biogenic,in-vitro C=CCNC(=O)N(C)[C@@H](C)c1ccc(Cl)cc1Cl 40067773 JWYLUKJEPFMJRF-VIFPVBQESA-N 287.190 3.882 30 40 CHEB Cc1ccc(C#C[C@](C)(O)c2ccccc2)cc1C 95633618 WTPQUPTZPHIOAH-SFHVURJKSA-N 250.341 3.563 30 40 CHEB CC(=O)Nc1ccc(/N=C/c2c[nH]c3ccccc23)cc1 47177 KZCRWOSANDLTOT-VCHYOVAHSA-N 277.327 3.877 30 40 CHEB COc1cc(C#N)ccc1OC(=O)C[C@H](C)c1ccccc1 15988261 MGNFYSIMPJYRRV-ZDUSSCGKSA-N 295.338 3.666 30 40 CHEB FC(F)Oc1cccc(/C=N/Nc2ccccc2)c1 5447281 VZACPDUHDMYSTG-LICLKQGHSA-N 262.259 3.734 30 40 CHEB CC(C)c1nc(C#N)c(N/N=C/c2cccc(Cl)c2)o1 6617027 CFPIKROOWPKKSP-CAOOACKPSA-N 288.738 3.769 30 40 CHEB O=C1SC(c2ccccc2)=N/C1=C/c1ccccc1F 3173535 NKUADZDRZFQGLB-GXDHUFHOSA-N 283.327 3.887 30 40 CHEB O=C(/C=C\NCc1ccccc1)c1ccc(Cl)cc1 106857325 LGNUXBSMVQHDFS-KHPPLWFESA-N 271.747 3.826 30 40 CHEB CCCCCCCC[C@H](O)CNCc1ccccc1 100238813 BGWPUOCZIFOJEV-KRWDZBQOSA-N 263.425 3.888 30 40 CHEB N#C[C@]1(c2nc3ccccc3[nH]2)C[C@@H]1c1cccs1 6188408 AHDAPILDWDOCPV-MEBBXXQBSA-N 265.341 3.573 30 40 CHEB O=[N+]([O-])c1ccc(/C=N/[C@@H]2C[C@@H]2c2ccccc2)cc1 4729876 GOIHYSQQEDOKCD-KDUYSQSBSA-N 266.300 3.570 30 40 CHEB Cc1ccc(O)c(C(=O)/C=C/c2ccccc2F)c1 4898640 QUHVQSWCEFWVCW-VQHVLOKHSA-N 256.276 3.736 30 40 CHEB C[C@H]1CCC/C(=C/Nc2ccc(Cl)c([N+](=O)[O-])c2)C1=O 409179047 PNWWHTXDWPALEO-CUQRQBARSA-N 294.738 3.933 30 40 CHEB O=C(/C=C/c1ccccc1[N+](=O)[O-])c1c[nH]c2ccccc12 36843922 QSTAPGVWVVZXMN-MDZDMXLPSA-N 292.294 3.972 30 40 CHEB OC(CC1CC1)=Nc1csc(-c2ccncc2)n1 330032348 MEWLTGTVFJWDRF-UHFFFAOYSA-N 259.334 3.593 30 40 CHEB O=C(/C=C\c1ccsc1)c1ccc([N+](=O)[O-])cc1 33378887 UTAVVQSQSNYIAQ-BHQIHCQQSA-N 259.286 3.552 30 40 CHEB CCCCCCCCCC1=C(O)C(=O)C(C)=C(O)C1=O 1564774 STCQCMDMLGSSTG-UHFFFAOYSA-N 280.364 3.923 30 40 CHEB biogenic N#C[C@@H]1C(=S)N=C(C(F)(F)F)C=C1c1ccc(F)cc1 2732155 ZLLVXEGUAAGAPD-JTQLQIEISA-N 298.264 3.693 30 40 CHEB N#Cc1c(CN(Cc2ccco2)C2CC2)cn2ccccc12 43783190 MWHIOOXSMNPYBM-UHFFFAOYSA-N 291.354 3.569 30 40 CHEB OCC/N=C1\CCc2c1[nH]c1ccc(C3CCCCC3)cc21 2075274 JBYVFOPXRSPEMK-CZIZESTLSA-N 296.414 3.943 30 40 CHEB N#C[C@@H]1C[C@]2(Cl)C[C@]1(Cl)C(Cl)=C2Cl 104327024 RMKPCPDJYNNRLD-ZQASAOEGSA-N 256.947 3.578 30 40 CHEB O/C(CCC1CCCCC1)=N\c1nc(C(F)(F)F)n[nH]1 36744309 BLXFWLFGKFGELH-UHFFFAOYSA-N 290.289 3.772 30 40 CHEB CN(CC1CCCCC1)C(=O)/C=C/c1ccc(C#N)cc1 29290279 CZCKGFRNOHHUQX-VAWYXSNFSA-N 282.387 3.610 30 40 CHEB C/C(=N/Nc1nc2ccccc2n1C)c1ccc(C)cc1 408645704 ALWNYBGKGOSZGZ-UYRXBGFRSA-N 278.359 3.718 30 40 CHEB O/N=C\c1ccc2noc(-c3ccc(Cl)cc3)c2c1 5344504 RDUFCPNLYHCHSI-PXNMLYILSA-N 272.691 3.956 30 40 CHEB Cc1cccc(NC(=O)N[C@@H](CCC#N)c2ccccc2)n1 97378765 XMKKRYJCAHQFMF-HNNXBMFYSA-N 294.358 3.557 30 40 CHEB N#Cc1cc(Cc2ccccc2)cc(Br)c1O 30714713 ZLNFUXPBJZTFOY-UHFFFAOYSA-N 288.144 3.617 30 40 CHEB Cc1ccc(C(=O)/C=C/c2cccc3c2OCO3)cc1 40139504 XAXTVZGVYCSIGN-MDZDMXLPSA-N 266.296 3.620 30 40 CHEB CN(C)C[C@H]1CCC/C(=C\c2ccc(Cl)cc2)C1=O 17255035 FJZAXHOHOIQEFL-JWAFFJSPSA-N 277.795 3.654 30 40 CHEB Cc1c(C)c(C)c(CN/N=C/c2ccncc2)c(C)c1C 1745271 RHMQPAZPWDXCKO-KEBDBYFISA-N 281.403 3.747 30 40 CHEB COc1cccc(C(=O)/C=C/c2cccc(F)c2)c1 4317036 WUBDSBOMUNXOIG-CMDGGOBGSA-N 256.276 3.730 30 40 CHEB C=CCOc1ccc(NC(=O)c2ccc(OCC)cc2)cc1 8104621 BDVUNIYBXKNVMR-UHFFFAOYSA-N 297.354 3.902 30 40 CHEB O=C(Nc1cccc(C#Cc2ccccn2)c1)C1CCCC1 12537284 RDIQGKOTIBAKTJ-UHFFFAOYSA-N 290.366 3.610 30 40 CHEB CO[C@H](C)c1cnccc1/C(C)=C1\Nc2ccccc2C1=O 104151397 KTZQXQUQDUKULH-ZSAINHDTSA-N 294.354 3.828 30 40 CHEB C=C(Br)Cc1cccc(Br)c1 2567445 NFZYCGQKZPZZOW-UHFFFAOYSA-N 275.971 3.900 30 40 CHEB Cc1ccnc(/N=C/c2c(O)ccc3ccccc23)c1 13115541 JXLZYMPHURMGGE-YBFXNURJSA-N 262.312 3.999 30 40 CHEB COc1cccc(/C=N/c2ccc(SC)cc2)c1O 5335551 JMBMHFGJHOHMAJ-MHWRWJLKSA-N 273.357 3.873 30 40 CHEB NC1=N/C(=N\c2cc(Cl)cc(Cl)c2)c2ccccc21 15905980 ZYAMTQXTFJYRNU-UHFFFAOYSA-N 290.153 3.791 30 40 CHEB CCCCCC[C@H]1N[C@H](C=O)Cc2c1[nH]c1ccccc21 35877708 GDSXNVOMSMPSPS-SUMWQHHRSA-N 284.403 3.893 30 40 CHEB biogenic O=[N+]([O-])c1ccc(/C=[N+](\[O-])c2ccc(Cl)cc2)cc1 5016291 LBLMRAOIJSVGSN-DHDCSXOGSA-N 276.679 3.509 30 40 CHEB N#C[C@H]1c2ccccc2C=CN1C(=O)/C=C/c1ccccc1 5946207 HMBJFHBGJSBPCS-ZGKFYVQTSA-N 286.334 3.778 30 40 CHEB CSc1nsc(/C=C/Nc2ccc(F)cc2)c1C#N 100381635 SDAFHXWDHYZMQF-VOTSOKGWSA-N 291.376 3.959 30 40 CHEB CO[C@@]1(C)C(C)(C)[C@H](c2ccc(Cl)cc2)C1(C#N)C#N 340749 FNOZGXLMDPALNO-ZFWWWQNUSA-N 288.778 3.902 30 40 CHEB CSC1=NC(C)(C)C[C@@]12C=CC(=O)c1ccccc12 105514 GJPBKQLJAFTOSI-MRXNPFEDSA-N 271.385 3.621 30 40 CHEB Cc1ccc([C@@]2(CC(Cl)(Cl)Cl)CO2)cc1 1584798 JGNVINWNXHCVPF-SNVBAGLBSA-N 265.567 3.981 30 40 CHEB C#CC[N+]1=CN(c2ccc(C)cc2)Cc2cc(C)ccc21 1727472 AYVKAGLQJJGAGX-UHFFFAOYSA-N 275.375 3.629 30 40 CHEB CCCCOP(=O)(C[C@H](C)C#N)OCCCC 2042580 DJCAPYRBBFUCDR-GFCCVEGCSA-N 261.302 3.973 30 40 CHEB CC1(C)C[C@@]2(N=N/C(=N/c3ccccc3)O2)[C@@H]2O[C@]2(C)C1 100367944 MFTSRMJYWLCCSA-GOSCYGPLSA-N 285.347 3.830 30 40 CHEB C=C(Cl)Cc1ccc(O[C@H]2CCCCO2)cc1 43208754 OKTQRHJMLZYCJX-AWEZNQCLSA-N 252.741 3.887 30 40 CHEB O=C(O)c1ccc(/N=C\c2ccc3ccccc3c2O)cc1 100248505 QPXXXUZIWYCYNN-ODLFYWEKSA-N 291.306 3.994 30 40 CHEB N/C(=C\C(=O)/C=C/c1cccs1)C(Cl)(Cl)Cl 100084842 QCISWTCNBIFBRP-KXIWCOCFSA-N 296.606 3.543 30 40 CHEB c1ccc(-c2ncn(C[C@@H]3CO3)c2-c2ccccc2)cc1 37867491 DGBJXAUJNTXGJB-MRXNPFEDSA-N 276.339 3.616 30 40 CHEB Cc1ccc(/C=N/n2cc(-c3ccccc3)[nH]c2=S)o1 9403830 QWYAILFFUBHWBE-CXUHLZMHSA-N 283.356 3.996 30 40 CHEB N#C[C@@H](C(=O)c1ccccc1)c1nc2ccccc2s1 5772885 YCMDTQIVYYCSBJ-LBPRGKRZSA-N 278.336 3.786 30 40 CHEB CCOc1ccccc1/C=N/Nc1nc2ccccc2o1 4966003 UWUTXQZEELIURI-GZTJUZNOSA-N 281.315 3.673 30 40 CHEB COc1ccc(C)cc1C(=O)/C=C/c1ccc(C#N)cc1 7915495 PQLYKVBIENRKCQ-CMDGGOBGSA-N 277.323 3.771 30 40 CHEB CCCC[C@H](CC)[C@H](O)C#Cc1ccc(OC)c(OC)c1 95631933 JGVZPQDYEYYXHY-JKSUJKDBSA-N 290.403 3.633 30 40 CHEB C=CCCC(=O)Nc1ccc(Cc2ccncc2)cc1 5260683 PMCDCXCCNUPJKZ-UHFFFAOYSA-N 266.344 3.577 30 40 CHEB O=[N+]([O-])c1ccccc1N/N=C/N=N/c1ccccc1 4611115 CUFUNUVYOPRMIZ-YITIUYSNSA-N 269.264 3.734 30 40 CHEB CCc1cc(Oc2nnc(C)c(C)c2C#N)ccc1Cl 40217329 BTXBXZZEHSRUAJ-UHFFFAOYSA-N 287.750 3.973 30 40 CHEB Sc1ccccc1/N=C/c1ccc(N2CCCC2)o1 59138653 GLIVEGNAOLUIDV-LFIBNONCSA-N 272.373 3.919 30 40 CHEB Cc1c(Cl)cccc1Nc1nnc(SCC#N)s1 12866466 XHAWDSITAOTYNA-UHFFFAOYSA-N 296.808 3.859 30 40 CHEB C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc(O)cc1 32100392 YFMMYJYRGQOUNN-ACCUITESSA-N 267.328 3.899 30 40 CHEB CCCC(=O)Nc1ccc2sc(NN=C(C)C)nc2c1 72229650 AYXOSTMWEAELBV-UHFFFAOYSA-N 290.392 3.843 30 40 CHEB CCCCCCCCCCCC(=O)N1CCN(C)CC1 108908440 VTHOJYBUFURZLQ-UHFFFAOYSA-N 282.472 3.681 30 40 CHEB CCOc1ccc(/C=N/N=C/c2ccco2)cc1OCC 1709278 SAFRAPJUWWVAIR-JYFOCSDGSA-N 286.331 3.530 30 40 CHEB Fc1ccc(N/N=C/c2ccc3ncccc3c2)c(F)c1 4868895 SUGCLNRFGDFVQD-KEBDBYFISA-N 283.281 3.959 30 40 CHEB CCC(=O)Nc1sc(=S)c2c(c1C#N)CC[C@@H](C)C2 151733 JPVAQDQPMAIPOR-MRVPVSSYSA-N 292.429 3.823 30 40 CHEB Fc1c(F)c(C(F)(F)F)c(F)c(F)c1Cl 71617478 IPTYTRQLTKNHAM-UHFFFAOYSA-N 252.516 3.915 30 40 CHEB C=C(Br)CCc1cc(OC)cc(OC)c1 43208808 NMJOAAUBDNOPBD-UHFFFAOYSA-N 271.154 3.545 30 40 CHEB COc1ccccc1C(=O)/C=C/c1ccc(C)s1 71977154 PYDTXPCGACNUMT-MDZDMXLPSA-N 258.342 3.961 30 40 CHEB CC(C)CCc1c(N)cc(C#N)n1Cc1ccc(F)cc1 225855162 XBRKYQPNLCKVEJ-UHFFFAOYSA-N 285.366 3.718 30 40 CHEB N#CC1(NC(=O)OCc2ccccc2)CCCCCC1 96295503 OTVNCXWIBNQUCA-UHFFFAOYSA-N 272.348 3.529 30 40 CHEB CCCCC[C@@H](O)C#Cc1cc(Cl)ccc1OC 95631531 AFMYGIXMCNLBMB-CQSZACIVSA-N 266.768 3.641 30 40 CHEB Cc1nc(N)c(C#N)c(-c2ccco2)c1-c1ccccc1 20518053 RKLVBYXTTNVOBV-UHFFFAOYSA-N 275.311 3.771 30 40 CHEB Cc1cccc(/N=C/c2cc3ccc(C)cc3[nH]c2=O)c1 527639 PGMWZZYPUPKQRQ-YBFXNURJSA-N 276.339 3.896 30 40 CHEB CCCCN/C(=N\c1ccccc1)c1cccnc1 50914226 HPFSZPRWEHBZCY-UHFFFAOYSA-N 253.349 3.550 30 40 CHEB C=CCc1cc(OC)ccc1OCc1ccc(C#N)cc1 3412610 FQXUNHQPWFMJRW-UHFFFAOYSA-N 279.339 3.874 30 40 CHEB Cc1cccc(/C=N/c2ccc([N+](=O)[O-])cc2C)c1 5418231 GJECWBZPUDCRIR-MHWRWJLKSA-N 254.289 3.962 30 40 CHEB N#CCSc1nc(-c2ccccc2)c2ccccc2n1 6829693 GPQIGMFBEMJOIR-UHFFFAOYSA-N 277.352 3.912 30 40 CHEB C=CCOc1ccc(C(=O)Nc2ccccc2)cc1OCC 408530819 KJTSADIQZKIZCF-UHFFFAOYSA-N 297.354 3.902 30 40 CHEB C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]21C 5275870 BFPYWIDHMRZLRN-OBKDMQGPSA-N 296.410 3.613 30 40 CHEB CCOc1cc(/C=N\O)ccc1OCc1ccccc1F 13111955 JPHGKLHUCUXNGO-ZDLGFXPLSA-N 289.306 3.612 30 40 CHEB CCCCCCCOC(=O)C(Cl)(Cl)Cl 1682718 RESXQXYZQVQEDT-UHFFFAOYSA-N 261.576 3.870 30 40 CHEB CCCNC1=C(C(=O)CCC)C(=O)C[C@H](c2ccccc2)C1 103115605 IACKPBWPFNMPFE-OAHLLOKOSA-N 299.414 3.756 30 40 CHEB COc1ccc(/C=C/C=N/OCc2ccccc2C#N)cc1 408594594 ISVUHCMJMDZCFL-IJHDONFNSA-N 292.338 3.783 30 40 CHEB O=[N+]([O-])c1cccc(/C=N/OCc2ccccc2Cl)c1 7262805 IVKHLGREYVYSRH-CXUHLZMHSA-N 290.706 3.799 30 40 CHEB N#Cc1c(Cl)nsc1N1CCC(Cl)=C(Cl)C1 95467537 JEGHBQCXJZNKLM-UHFFFAOYSA-N 294.594 3.567 30 40 CHEB Cc1cccnc1NC1=CC(=O)C[C@@H](c2ccccc2)C1 408998699 NSSNIYXGXILHDK-HNNXBMFYSA-N 278.355 3.833 30 40 CHEB C=CCOC(=O)c1cccc(OCc2ccc(C)cc2)c1 216799894 UUXDQSSNUJYFAA-UHFFFAOYSA-N 282.339 3.917 30 40 CHEB Cc1ccccc1CSc1nc(N)c(C#N)c(C(C)C)n1 225892475 CSJLMCRETBCNLG-UHFFFAOYSA-N 298.415 3.655 30 40 CHEB CN(C)c1ccc(N/C=C/C(=O)c2cccs2)cc1 198077280 BSHMIBSFMNHAJR-MDZDMXLPSA-N 272.373 3.623 30 40 CHEB CC(=O)c1ccc(/N=C\[C@@H]2CCCN3CCCC[C@H]23)cc1 5632263 DYTFFQPPMUHVOQ-BQMBXONESA-N 284.403 3.856 30 40 CHEB O=C(/C=C\c1c[nH]c2ccccc12)c1ccccc1[N+](=O)[O-] 5765384 JNNUTZGFJVOGBY-KTKRTIGZSA-N 292.294 3.972 30 40 CHEB Cc1cccc(C)c1/N=C/c1ccc([N+](=O)[O-])cc1 17062879 RDUVHEGEZYBPPZ-MHWRWJLKSA-N 254.289 3.962 30 40 CHEB C=CCNc1nc(-c2c[nH]c3ccccc23)cs1 2327417 GOAMKSCNBPCWSN-UHFFFAOYSA-N 255.346 3.889 30 40 CHEB CC1(C)Cc2ccccc2/C(=N/c2ccc(F)c(F)c2)N1 18041785 UIOFNRJCXIGQFZ-UHFFFAOYSA-N 286.325 3.967 30 40 CHEB CCN(CC)c1nc(C2CC2)cc(C(F)(F)F)c1C#N 20387975 GLFSGILGQHFFFA-UHFFFAOYSA-N 283.297 3.696 30 40 CHEB CCOc1ccc(/C=N/c2ccc3c(c2)ncn3C)cc1 237936 DRSJTWDAUCQWGB-WOJGMQOQSA-N 279.343 3.723 30 40 CHEB C/C(=N/OC(=O)c1ccc(F)cc1)c1ccc(C)cc1 12403931 KFKKOMPVTPPYPO-PDGQHHTCSA-N 271.291 3.715 30 40 CHEB O/N=C1/CCCC[C@H]1N1CCC(c2ccccc2)CC1 100965251 YJABVQGHXNRSSZ-FXBHHXAOSA-N 272.392 3.639 30 40 CHEB N#Cc1ccc(CN2CCC[C@@H]2c2ccccc2)cc1 57473854 XJHFWPNTTVUXDW-GOSISDBHSA-N 262.356 3.895 30 40 CHEB Fc1ccc(N/N=C/c2c(F)cccc2F)c(F)c1 5832567 HNIPQXJMYIVCNX-CNHKJKLMSA-N 268.213 3.689 30 40 CHEB CSc1nnc(S[C@@H](C#N)C2CCCCC2)s1 71908664 IWVKHWIIJVCBIU-VIFPVBQESA-N 285.463 3.825 30 40 CHEB N#Cc1ncoc1NCc1ccc(-c2ccc(F)cc2)o1 526052260 LZJJBQKNEOIWSJ-UHFFFAOYSA-N 283.262 3.557 30 40 CHEB N#CC1(Cc2ccc(C(F)(F)F)cc2)CCOCC1 85652884 VSETUUIIPVCOJE-UHFFFAOYSA-N 269.266 3.568 30 40 CHEB N#Cc1c(N)sc(-c2ccoc2)c1-c1ccco1 14000519 AGGLWLMNHYWBEO-UHFFFAOYSA-N 256.286 3.722 30 40 CHEB CSc1nsc(S/C=C\C(=O)c2ccccc2)n1 16248833 HCXVXGXRPCJXPR-FPLPWBNLSA-N 294.426 3.749 30 40 CHEB N#Cc1ccc(CSc2ccccc2C(=O)O)cc1 3316900 NCFIAZPXLCPUKJ-UHFFFAOYSA-N 269.325 3.549 30 40 CHEB in-vitro O=C(/C=C/c1ccccc1)C[C@@H](O)CCc1ccccc1 31166006 OUAINJWTDRNZIJ-BPOBUFBUSA-N 280.367 3.653 30 40 CHEB biogenic,in-vitro C[C@H](NC(=O)N[C@@H](C)c1ccc(C#N)cc1)c1ccccc1 31102477 IXLBCLRHTMTFAK-KBPBESRZSA-N 293.370 3.680 30 40 CHEB O=C(O)c1ccc(/N=C\c2ccc3c(c2)CCC3)cc1 104224817 ISHXWIASDNUHIL-WQRHYEAKSA-N 265.312 3.624 30 40 CHEB C=CCn1c(CNc2cccc(Cl)c2C)n[nH]c1=S 2469703 GCLDEFJGCAMIGA-UHFFFAOYSA-N 294.811 3.701 30 40 CHEB C[C@H]1C[C@@H](C)CN(c2oc(-c3ccccc3F)nc2C#N)C1 13138839 LOVLULPFVJNBSO-TXEJJXNPSA-N 299.349 3.835 30 40 CHEB CCCc1nc2ccccc2n1Cc1ccc(C#N)cc1 8389239 GAWUEHRFKQLFNV-UHFFFAOYSA-N 275.355 3.909 30 40 CHEB CCN(Cc1ccn(C(C)C)n1)[C@H](C)c1ccc(C#N)cc1 71909860 YQGDCRGJFXCFSX-OAHLLOKOSA-N 296.418 3.919 30 40 CHEB CC[C@H](C)n1c(C#N)cc(N)c1Oc1ccc(F)cc1 225882743 BHYMTBQUFNMDCK-JTQLQIEISA-N 273.311 3.844 30 40 CHEB CCc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1Cl 225856420 STHMDOQNMCBDOV-UHFFFAOYSA-N 294.185 3.859 30 40 CHEB CCCn1c(C#N)cc(N)c1Oc1ccc(C)c(C)c1 225885503 QUSXTBMUJFABAF-UHFFFAOYSA-N 269.348 3.761 30 40 CHEB N#C[C@H](C(=O)c1cc(F)c(F)cc1Cl)c1ccccn1 3171841 PQKMHPXJDLUXDU-VIFPVBQESA-N 292.672 3.503 30 40 CHEB Cc1ccc(-c2cc(-c3ccccc3)[nH]c(=O)c2C#N)cc1 6665786 ZUGMDNKBCFSSOW-UHFFFAOYSA-N 286.334 3.889 30 40 CHEB Clc1ccc(C2=NN=C/C2=N\Nc2ccccc2)cc1 100396711 OVLGDTDDNIBREU-XMHGGMMESA-N 282.734 3.597 30 40 CHEB N#Cc1ccccc1N1C(=O)c2cccc3cccc(c23)C1=O 20027643 HYKGXIIXMXTJFS-UHFFFAOYSA-N 298.301 3.512 30 40 CHEB COc1ccc(OC)c(C(=O)/C=C/c2ccc(C)o2)c1 28713352 BKJZERZITZBEIJ-SOFGYWHQSA-N 272.300 3.501 30 40 CHEB N#Cc1cccc(OCCN2CCCc3cc(F)ccc32)c1 59403078 KQYGUPUWNCTDRR-UHFFFAOYSA-N 296.345 3.529 30 40 CHEB N#C[C@H](C(=O)CCCc1ccc(Cl)cc1)c1ccccn1 49458370 CFFZXQJQIHRGSA-HNNXBMFYSA-N 298.773 3.934 30 40 CHEB CS/C(=N\N=C\c1ccccc1O)Nc1ccccc1 4635931 JLNIRHVYXIJJQR-LFIBNONCSA-N 285.372 3.557 30 40 CHEB CCCCCC1=C(C)CC/C1=N\Nc1nc(=O)cc(C)[nH]1 7891306 KGUKBELBMCCNDP-XMHGGMMESA-N 288.395 3.537 30 40 CHEB CCOc1nc(Cl)c(C#N)c(-c2ccccc2)c1C#N 71415879 SILZTAMGRXLTQI-UHFFFAOYSA-N 283.718 3.544 30 40 CHEB N#Cc1ccc(C(=O)/C=C/c2ccc(F)c(F)c2)cc1 9313702 ZJPFUDJYNLBRKH-XBXARRHUSA-N 269.250 3.733 30 40 CHEB N#Cc1ccccc1CNc1ccccc1Br 20051601 VXKZNPPOFXIHCX-UHFFFAOYSA-N 287.160 3.933 30 40 CHEB CC/C(=C/C(=O)c1ccncc1)Nc1ccccc1OC 408751391 LLQDKNZRUAKWKB-OWBHPGMISA-N 282.343 3.679 30 40 CHEB Cc1ccc(C(=O)/C=C/Nc2cccc(C#N)c2)cc1C 44843969 HFPGZDZJRIMABL-CMDGGOBGSA-N 276.339 3.984 30 40 CHEB C=CCOc1ccc(NC(=O)C(C)(C)c2ccccc2)cn1 225943804 TZRGTCBXJQTRBT-UHFFFAOYSA-N 296.370 3.563 30 40 CHEB COc1ccc2nc(C)cc(N/N=C/c3ccccc3)c2c1 5330565 JUDRNGHLANLSBR-XDHOZWIPSA-N 291.354 3.998 30 40 CHEB CCO/N=C(\C)c1ccc(-n2cnc3ccccc32)cc1 17696300 JEJMYCISDAJAKF-CPNJWEJPSA-N 279.343 3.786 30 40 CHEB C[C@@H]1CCc2sc(NC(=O)c3ccco3)c(C#N)c2C1 4069990 VFCSRXKXMNFPJN-SECBINFHSA-N 286.356 3.590 30 40 CHEB CC(C)Cc1nc(N2CCCCC2)c(C#N)c2c1CCC2 20171899 BQZUEMGPRHRGMG-UHFFFAOYSA-N 283.419 3.631 30 40 CHEB CCCCCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 31773584 BLPSHRQDBLBQAJ-UHFFFAOYSA-N 299.399 3.591 30 40 CHEB CCNc1oc(Cc2cccc3ccccc23)nc1C#N 387706 KADCOOUNTDMMIQ-UHFFFAOYSA-N 277.327 3.722 30 40 CHEB CCCCCCCCCC(=O)C(=O)c1ccc(O)cc1O 1563296 KHYIFVRHOKNANE-UHFFFAOYSA-N 292.375 3.990 30 40 CHEB CCCCCCCCNc1nc(Cl)nc(Cl)n1 3086662 QJCXYBJWBBTUOQ-UHFFFAOYSA-N 277.199 3.951 30 40 CHEB Cc1cc2c(cc1C)C(=O)C(c1ccc(F)cc1)=CC2=O 539277 VJLPEUPZXKBORH-UHFFFAOYSA-N 280.298 3.905 30 40 CHEB CC(=O)N(O)c1ccc(/C=C\c2ccccc2)cc1 4897255 RWXNJPBIVZZSQA-FPLPWBNLSA-N 253.301 3.599 30 40 CHEB CSc1nc(NC(C)C)c(C#N)c(-c2ccccc2)n1 33325305 MQJGGUATDWWWGQ-UHFFFAOYSA-N 284.388 3.557 30 40 CHEB OC1=Nc2ccc(Cl)cc2/C1=N\Nc1ccccc1 58625415 KULJIXPSBLDFEB-UHFFFAOYSA-N 271.707 3.758 30 40 CHEB C/C(=N\Nc1ccccc1Cl)c1ccc(O)cc1 57270419 PPJUCORHQUUEGV-MHWRWJLKSA-N 260.724 3.882 30 40 CHEB N#Cc1ccc(OC(=O)c2cccc(C(F)(F)F)c2)cc1 3335410 QMHXNDKFGOVRPY-UHFFFAOYSA-N 291.228 3.796 30 40 CHEB Cc1ccc(C)c(/C=C/C(=O)c2ccc(O)cc2)c1 5128125 YVEPXIBUMIQDRR-JXMROGBWSA-N 252.313 3.905 30 40 CHEB CCc1cccc(C)c1NC(=O)c1cccc(C#N)c1 7652916 KQCRFRQJJMPWQI-UHFFFAOYSA-N 264.328 3.681 30 40 CHEB N#C[C@@H]1C=Cc2ccccc2N1C(=O)Oc1ccccc1 5104463 JFWWEBYJFNRKAL-AWEZNQCLSA-N 276.295 3.611 30 40 CHEB Cc1cc(Cl)ccc1NC(=O)CNc1ccc(C#N)cc1 15291196 AMTMWXZJDIORAU-UHFFFAOYSA-N 299.761 3.571 30 40 CHEB CCN(CC)c1ccc(/C=N/c2cccc(C(=O)O)c2)cc1 98662 MZELTMSKFOYGCD-CPNJWEJPSA-N 296.370 3.982 30 40 CHEB Cc1ccc(-c2nc(C#N)c(NCc3ccco3)o2)cc1 37882 JOSDFZPNROPWLW-UHFFFAOYSA-N 279.299 3.727 30 40 CHEB O=[N+]([O-])c1cc(/N=C/c2ccco2)ccc1Cl 288402 OKMXRMHNFCRTPA-NTUHNPAUSA-N 250.641 3.592 30 40 CHEB Cc1ccc(C(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1 3285042 ROWQOVFVWQUVQQ-ZDUSSCGKSA-N 265.312 3.517 30 40 CHEB C/C(=N\Cc1ccccc1)c1cc2ccccc2oc1=O 68601556 WUAWYSXLLMDATG-CPNJWEJPSA-N 277.323 3.802 30 40 CHEB C/C(=N\Nc1ccc(C)c(Cl)c1)c1ccncc1 4922705 NFYPLDGIQMKKPV-GZTJUZNOSA-N 259.740 3.880 30 40 CHEB C=CCC[C@@H](C)Nc1ccc(F)c(NC(C)=O)c1 97375373 NBPLANZDNKBJED-SNVBAGLBSA-N 250.317 3.551 30 40 CHEB CCOc1cccc(/C=N/Cc2cc(F)cc(F)c2)c1O 44836090 WVUQQMWJOFRNFS-VXLYETTFSA-N 291.297 3.688 30 40 CHEB CC[C@@H](C)n1c(C#N)cc(N)c1Cc1cccc(C)c1 225852693 UVUAILXWSUSQMF-CYBMUJFWSA-N 267.376 3.812 30 40 CHEB CCN1c2cc(C)c(/C=N/O)cc2[C@@H](C)CC1(C)C 223575366 ZGTYZVKJRZAYDT-VAKHEIKFSA-N 260.381 3.915 30 40 CHEB C[C@@H](NCCCC#N)c1ccc(-c2ccncc2)cc1 96492193 WHQXDIAYHPHVOA-CQSZACIVSA-N 265.360 3.703 30 40 CHEB BrC(=NNc1ccccc1)c1ccccc1 245239554 KKUNOYUXDKDMEI-UHFFFAOYSA-N 275.149 3.855 30 40 CHEB CCCC[C@@H](CC)[C@@H](O)C#Cc1cc(F)ccc1OC 95633647 SYIQANMRVMWVGL-CJNGLKHVSA-N 278.367 3.763 30 40 CHEB Cc1ccc(C#CCO[C@H]2CCCCO2)cc1Cl 95631648 XCOPJKQFQDKURE-HNNXBMFYSA-N 264.752 3.543 30 40 CHEB CC1=C/C(=N\NC(=S)Nc2c(C)cccc2C)CC1 6288166 QBJGCVANNYOODL-LGMDPLHJSA-N 273.405 3.686 30 40 CHEB COc1cc(C#N)ccc1OC/C=C/c1ccccc1 13012130 JWFWWRFNGIDYSQ-VMPITWQZSA-N 265.312 3.659 30 40 CHEB C=CCc1cccc(/C=N/c2ccc3nc[nH]c3c2)c1O 1233351 FPFJLAICEVSCHG-VCHYOVAHSA-N 277.327 3.748 30 40 CHEB O=C1C=CC(=O)[C@H]2[C@H]1C21[C@H]2CCC[C@H](C2)[C@@H]2CCC[C@@H]1C2 103852683 PYBOBQJWBSDTGJ-VQERLEENSA-N 284.399 3.553 30 40 CHEB Cc1ccc(C(=O)[C@@H](C#N)C(=O)c2ccc(C)s2)c(C)c1 102763763 XUPOAZBWVCHAEP-CQSZACIVSA-N 297.379 3.879 30 40 CHEB CCCCCCCCCCCCNC(=O)C(=O)NCCC 59103793 YYHZPLVNARFZJO-UHFFFAOYSA-N 298.471 3.550 30 40 CHEB N#Cc1cccc(NC(=O)c2ccc(Cl)cc2F)c1 7956116 SUMPLSPZEIPPPF-UHFFFAOYSA-N 274.682 3.603 30 40 CHEB N#Cc1ccc(NC[C@H]2CCCO[C@@H]2c2ccccc2)nc1 71828013 XECSOFQCJQRPQW-SJLPKXTDSA-N 293.370 3.533 30 40 CHEB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H]5O[C@@H]5C[C@]34C)[C@@H]1CC[C@H]2O 118936731 ZOAWUHAWUQAFKP-NRFWWAESSA-N 290.447 3.767 30 40 CHEB CCCCCCCNc1c([N+](=O)[O-])ccc2nonc12 33353188 JEPDTLCJOJWYSB-UHFFFAOYSA-N 278.312 3.513 30 40 CHEB C=C[C@@H](C)CCOC(=O)c1snnc1-c1ccccc1 223832952 DCKQNUXTPZVZIS-LLVKDONJSA-N 288.372 3.574 30 40 CHEB CCCC[C@H](O)C#Cc1ccc(OC(C)(C)C)cc1 95631466 WQGGWOVDILXJKG-HNNXBMFYSA-N 260.377 3.767 30 40 CHEB C=C(C)[C@@H]1CCC(C)=C1COC(=O)c1ccncc1 526335 XJRKWXZLAWTTGH-AWEZNQCLSA-N 257.333 3.541 30 40 CHEB biogenic C#Cc1cccc(NC(=O)c2ccc(Cl)cc2F)c1 13001623 RJYXPXQWLBYDSJ-UHFFFAOYSA-N 273.694 3.713 30 40 CHEB Clc1cc(CO/N=C/c2ccccc2)cc2c1OCO2 13016218 CEWDCEFMNNUCCK-CAOOACKPSA-N 289.718 3.619 30 40 CHEB CCCOC(=O)c1ccc(/N=C/c2ccc(O)cc2)cc1 4119258 NQEMJXIBGAFDSR-LDADJPATSA-N 283.327 3.710 30 40 CHEB Clc1ccccc1/C=N/Nc1nncc2ccccc12 5119680 FADNHRXAIZNECB-VCHYOVAHSA-N 282.734 3.729 30 40 CHEB Cc1ccccc1C(=O)Nc1ccc(C#N)c(Cl)c1 5748366 AONQOVMQGVFVNI-UHFFFAOYSA-N 270.719 3.772 30 40 CHEB Cc1ccc(-c2nc(C#N)c(NCc3ccncc3)o2)cc1 19898718 KOGGSAUJMRJDFG-UHFFFAOYSA-N 290.326 3.529 30 40 CHEB C=CCOC(=O)c1ccc2[nH]c(-c3cccc(F)c3)nc2c1 226235782 UVJCKYLUCHULJJ-UHFFFAOYSA-N 296.301 3.712 30 40 CHEB C#CCOC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)o1 226256211 IPZGENZVZDZCHL-CSKARUKUSA-N 286.714 3.790 30 40 CHEB CCCCC[C@H](O)C#Cc1ccc(Cl)c(C)c1 95631679 XUHVCEHSHWRSDD-AWEZNQCLSA-N 250.769 3.941 30 40 CHEB C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC=CC(=O)[C@]43C)[C@H]1CCC2=O 257346327 YJAXECHITCSXAX-NQZXKJCSSA-N 286.415 3.943 30 40 CHEB C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@H]1CC[C@@]2(C)O 263605194 PKRPUUPBMOSRJY-DABHTEOTSA-N 298.426 3.965 30 40 CHEB CCCC[C@H](CC)[C@@H](O)C#Cc1cc(F)cc(F)c1 95631892 LDGQDOABAMPOAR-BBRMVZONSA-N 266.331 3.894 30 40 CHEB C[C@@H](CC#N)N(C)C(=O)Nc1ccc(Cl)c(Cl)c1 63094805 NVYKRIODZBEWGS-QMMMGPOBSA-N 286.162 3.759 30 40 CHEB C=CCC(F)(F)c1nc2ccc(OC)cc2nc1Cl 616510448 BPSVWHVEZIDAHQ-UHFFFAOYSA-N 284.693 3.960 30 40 CHEB CCOc1cc(/C=N/c2ccccc2C)ccc1O 5464038 BQNPTOWWZNLWKO-GZTJUZNOSA-N 255.317 3.850 30 40 CHEB C#CCOc1ccc(/C=N/c2ccccc2C)cc1OC 8570885 ALWQIDJFDSXLSP-CPNJWEJPSA-N 279.339 3.766 30 40 CHEB CON(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)c1ccccc1 100367273 HRFIHUOLFYANGY-XULRQEJASA-N 285.387 3.964 30 40 CHEB CCN(C(=O)c1cccc(C#N)c1)c1ccccc1C 12909402 CIZWAKAMZKSLDH-UHFFFAOYSA-N 264.328 3.533 30 40 CHEB COC(=O)/C(O)=C/C(=O)c1ccc(C2CCCCC2)cc1 20120505 GRYJQIVAIQQVHC-WJDWOHSUSA-N 288.343 3.532 30 40 CHEB Cc1cc(/C=N\c2ccccc2O)c(C)n1-c1ccccn1 409235093 YNZFPBKHQNBIBY-NDENLUEZSA-N 291.354 3.945 30 40 CHEB N#Cc1c(-c2cccs2)cc(-c2ccccc2)nc1N 33468133 WFWGQLLRRFDTHC-UHFFFAOYSA-N 277.352 3.931 30 40 CHEB in-vivo Cc1ccc(Nc2ccc(N)cc2C#N)cc1Cl 41020454 FHNICPNVDOOILQ-UHFFFAOYSA-N 257.724 3.846 30 40 CHEB C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@@H]1CC[C@]2(C)O 263605195 PKRPUUPBMOSRJY-PKOFMYQESA-N 298.426 3.965 30 40 CHEB N#Cc1cc2c(Br)c[nH]c2cc1C(F)(F)F 40566628 BVMAIEYRGNKDNF-UHFFFAOYSA-N 289.054 3.821 30 40 CHEB N/C(=N/OCc1ccccc1Cl)c1cccc(Cl)c1 105033071 AOINLXFWQFKPTK-UHFFFAOYSA-N 295.169 3.831 30 40 CHEB N#CCNCc1ccc(-c2cc(Cl)ccc2Cl)o1 22076526 UVAFQZXROQFFQX-UHFFFAOYSA-N 281.142 3.867 30 40 CHEB CCOc1ccc2c(c1)O/C(=C\c1ccccc1OC)C2=O 8823635 XTMODEYGCSZTKP-YVLHZVERSA-N 296.322 3.710 30 40 CHEB biogenic CC(=O)Nc1ccc(/C(C)=N/OCc2ccc(C)cc2)cc1 14397271 FKJDFXIJELZJKY-XSFVSMFZSA-N 296.370 3.894 30 40 CHEB CC(=O)Nc1ccc(Cl)c(NCc2ccc(C#N)cc2)c1 71896909 RPXOBAADDPQQID-UHFFFAOYSA-N 299.761 3.782 30 40 CHEB O=C(/C=C/C(=O)c1ccc(Cl)cc1)c1ccccc1 3168008 DFDBGMHKVAGJAI-ZHACJKMWSA-N 270.715 3.962 30 40 CHEB O=[N+]([O-])c1ccc(/N=C\c2c[nH]c3ccccc23)c(O)c1 16525325 DUTDYHYHQQSOOT-MFOYZWKCSA-N 281.271 3.532 30 40 CHEB COc1ccccc1NCc1c(C#N)c2ccccc2n1C 176161 IRHPNWNPUFWUTA-UHFFFAOYSA-N 291.354 3.671 30 40 CHEB C#C[C@](O)(c1ccccc1)c1ccc(N2CCCCC2)cc1 34579242 AIBIEAJBGHJQJF-FQEVSTJZSA-N 291.394 3.546 30 40 CHEB O=C1C(O)=C(c2cccc(Cl)c2)C(=O)c2ccccc21 100686080 SJLDSGVWXBEYDP-UHFFFAOYSA-N 284.698 3.688 30 40 CHEB Fc1cccc(/C=N/Nc2nc3ccccc3s2)c1 4478073 ZRULDEIMPHJRAG-CXUHLZMHSA-N 271.320 3.881 30 40 CHEB Cc1cc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)n(C)n1 6922174 XOMBTHSCVDVOLA-ONEGZZNKSA-N 284.403 3.527 30 40 CHEB CCCCCCCCC(=O)Nc1nnc(CC)s1 8452264 FHKABIHMPZPBIO-UHFFFAOYSA-N 269.414 3.790 30 40 CHEB COc1ccc(C(=O)/C=C(\C)Nc2ncccc2C)cc1 32100350 QSJLYKJRMZVMSJ-ACCUITESSA-N 282.343 3.597 30 40 CHEB CCCCCn1c(C#N)cc(N)c1Cc1ccccc1 225852932 UHGKZCCRAHXUKL-UHFFFAOYSA-N 267.376 3.723 30 40 CHEB C#CC[C@@H](CC)NC1CC(c2ccc(Cl)cc2)C1 96011612 SNFSGIWKTWRAPQ-OGVSOVDVSA-N 261.796 3.978 30 40 CHEB COc1cc(/C=C2/CCc3ccccc3C2=O)ccc1O 17249870 GHRBLBVVQILNGN-UVTDQMKNSA-N 280.323 3.613 30 40 CHEB C=C(C)Cn1c([C@@H]2CCCN2C(=O)CC)nc2ccccc21 21787074 AKDCTWGIRWMUPT-INIZCTEOSA-N 297.402 3.686 30 40 CHEB C/C=C(\CC)[C@@H](C)C1=C(O)C(=O)c2ccccc2C1=O 104120889 LNUNROVIWVNASP-CGGZTBSLSA-N 270.328 3.870 30 40 CHEB C#CCOc1ccc(CNc2cc(C)ccc2C)cc1 409111704 CBXUCCWGOQJSIP-UHFFFAOYSA-N 265.356 3.928 30 40 CHEB C/C(=N\OCCCN(C)C)c1ccc(SC(C)C)cc1 4146626 WHOZSRTVZPDYCH-SAPNQHFASA-N 294.464 3.879 30 40 CHEB CCOC(=O)Nc1sc2c(c1C#N)CCCCCC2 6046947 RTDDZZJPEGPBDQ-UHFFFAOYSA-N 278.377 3.847 30 40 CHEB COc1ccc(CCSc2nc(C)cc(C)c2C#N)cc1 5643100 HSWDVTLOAPOFLJ-UHFFFAOYSA-N 298.411 3.914 30 40 CHEB Cc1cc2nc(CC#N)n(Cc3ccccc3)c2cc1C 225293906 IMBYAIFLCHHSBT-UHFFFAOYSA-N 275.355 3.768 30 40 CHEB Oc1ccc(/C=N/c2ccccc2)cc1Br 5600764 QRAOHSXXPPODKP-OQLLNIDSSA-N 276.133 3.905 30 40 CHEB CCC[C@@H](C#N)NC(=O)c1cccc(-c2csc(C)n2)c1 76065725 MCXXHTSFTGCFMR-AWEZNQCLSA-N 299.399 3.541 30 40 CHEB C=CCNC(=O)C1c2ccccc2Sc2ccccc21 3195565 XABVZJZBSKNSIV-UHFFFAOYSA-N 281.380 3.585 30 40 CHEB N#Cc1cccc(C(=O)OCc2ccccc2Cl)c1 7395762 HCGCJCVJPYUVCK-UHFFFAOYSA-N 271.703 3.569 30 40 CHEB COc1ccc(C)cc1N/C=C1/CCC[C@@H](C)C1=O 409181575 CVNICWNVUSZTJO-YGYTWAPGSA-N 259.349 3.689 30 40 CHEB CC[C@](C)(C#N)NC(=O)c1ccc(-c2ccsc2)nc1C 66645229 SRPVFUNBXCCJAQ-MRXNPFEDSA-N 299.399 3.541 30 40 CHEB C/C=C/C(=O)c1ccccc1OC(F)(F)C(F)F 575242950 OCSPCRRJTPXZGB-GORDUTHDSA-N 262.202 3.682 30 40 CHEB Cc1ccc(Oc2ncccc2C#N)c(Br)c1 20077852 OSUWSVFZDVOKPM-UHFFFAOYSA-N 289.132 3.817 30 40 CHEB in-vitro Cc1cc(C)cc(C(=O)[C@H](C#N)C(=O)c2cccs2)c1 103259756 ITYZVKAGCRFITH-ZDUSSCGKSA-N 283.352 3.570 30 40 CHEB Cc1ccc(C2=C/C(=N/Nc3cccc(C)c3)C(=O)O2)cc1 408727825 XWCZKQCBQNNYJJ-SILNSSARSA-N 292.338 3.669 30 40 CHEB O=Cc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F 34405860 LHTKGSQFEZEHPT-UHFFFAOYSA-N 282.114 3.626 30 40 CHEB COc1cccc(/C=N/c2cc(F)ccc2Cl)c1O 44835934 SRFYFIOBEHXDDH-CAOOACKPSA-N 279.698 3.944 30 40 CHEB CC1=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@H](O)CC[C@H]34)[C@H]2CCC1=O 256442174 LKABUQNJWMHBKS-OZLURBBSSA-N 288.431 3.879 30 40 CHEB CCCN(CCC#N)c1ccc(Br)cc1 95915762 HOFBIIGNSIVSAS-UHFFFAOYSA-N 267.170 3.579 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccc(F)c(F)c2)cc1 57435313 GSYZBGLCWYTFPM-RUDMXATFSA-N 274.266 3.870 30 40 CHEB N#Cc1ccc(Nc2nc(C3CCOCC3)cs2)cc1 92196928 KMJUWXBXEQTHOJ-UHFFFAOYSA-N 285.372 3.652 30 40 CHEB CCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 199730871 BQRRKOJRSSSHTG-UHFFFAOYSA-N 292.141 3.881 30 40 CHEB COc1cc(/N=C(/NC(C)C)SC)c2ncccc2c1 1653197 SHQYEFLGRKHLOH-UHFFFAOYSA-N 289.404 3.592 30 40 CHEB CSc1cc(C)nc(OCc2ccccc2)c1C#N 1857791411 DQAIBUIUFJFWPJ-UHFFFAOYSA-N 270.357 3.563 30 40 CHEB C/C=C/C(=O)c1cc(OC(F)(F)F)ccc1Cl 575243029 UJNINAAEBNZBAS-NSCUHMNNSA-N 264.630 3.997 30 40 CHEB N#C[C@H]1C=Cc2ccccc2N1C(=O)Oc1ccccc1 1734385 JFWWEBYJFNRKAL-CQSZACIVSA-N 276.295 3.611 30 40 CHEB CC[N+](CC)(CC)CC(=O)c1ccc(Br)cc1 1735756 AKOKUFCEWMTCET-UHFFFAOYSA-N 299.232 3.508 30 40 CHEB Cc1ccccc1C(=O)N1C[C@@]2(C)[C@H]3CC[C@@]2(C)[C@@]1(C#N)C3 103177791 VDGDKHICIYPODT-FZDIXFNVSA-N 294.398 3.540 30 40 CHEB Cc1ccc(N/N=C2\C=CC(=O)c3ccccc32)cc1 107207099 UIXVVKDXKNOIAC-KNTRCKAVSA-N 262.312 3.564 30 40 CHEB C#CCCCCCCCCC(=O)Nc1nccs1 2299267 FMJFQUMHRQBJML-UHFFFAOYSA-N 264.394 3.836 30 40 CHEB C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)OCc1ccccc1 3354707 ZIHKRMPHQOGTEV-GDBMZVCRSA-N 271.360 3.918 30 40 CHEB CC/C(=C/C(=O)c1ccncc1)Nc1cccc(C)c1 408751566 YTHHGQGPBQMVNG-QINSGFPZSA-N 266.344 3.979 30 40 CHEB N#Cc1sc(-c2cccnc2)nc1-c1ccccc1 98072721 QBABKNRVLIDXCF-UHFFFAOYSA-N 263.325 3.744 30 40 CHEB O=C(/C=C\c1ccccc1O)/C=C/c1ccccc1 5722864 FDFRSFSHWUDRTJ-FAEGWCMCSA-N 250.297 3.688 30 40 CHEB N#CCCN1CCCC[C@@H]1c1nc2ccccc2s1 24863561 AJHDMZOZKHVECG-CYBMUJFWSA-N 271.389 3.737 30 40 CHEB C=C(Br)CCCCCCC(=O)OCC 2567424 GJTDGTQYGDMQLA-UHFFFAOYSA-N 263.175 3.799 30 40 CHEB CCCCCCCCCC[C@H]1C[C@H]2C[C@H](O)O[C@H]2O1 8384595 JBVBWQPXSQZSQR-CAOSSQGBSA-N 270.413 3.987 30 40 CHEB N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1N 19815853 NMMNXFUCSNOZLW-UHFFFAOYSA-N 283.381 3.992 30 40 CHEB in-vivo C[C@@](O)(C#Cc1ccc(Cl)c(F)c1)c1ccccc1 95633384 VBCRPAVAUTYHEK-MRXNPFEDSA-N 274.722 3.738 30 40 CHEB CC(C)c1cccc(NC(=O)c2ccc(C#N)cc2)c1 7689900 JPPZERPFHKTMED-UHFFFAOYSA-N 264.328 3.934 30 40 CHEB CCN(Cc1ccccc1)[C@H]1CCC=CCC/C1=N\O 6462954 QQSLACWFEUZFGO-WZVVNYKOSA-N 272.392 3.838 30 40 CHEB C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O 31483555 YEWSFUFGMDJFFG-QAGGRKNESA-N 284.399 3.863 30 40 CHEB in-vitro C=CCOC(=O)CCCCCCCCC(=O)OCC=C 4403464 NUVBFTZPEYQYGI-UHFFFAOYSA-N 282.380 3.566 30 40 CHEB Cc1noc2c1[C@H](CC(C)C)C1=C(CCCC1=O)N2 20730592 GJJGIRZRXCAYPA-JTQLQIEISA-N 260.337 3.545 30 40 CHEB N#CC1(Cc2ccc(Br)cc2Cl)CC1 307677788 MJLDUZXJTDJMAB-UHFFFAOYSA-N 270.557 3.949 30 40 CHEB CC(C)[C@](O)(C#Cc1ccccc1)c1ccccc1 67319249 GJXAWAHGOKKENH-GOSISDBHSA-N 250.341 3.582 30 40 CHEB C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21C 1836 ZXSWTMLNIIZPET-BVPSZOQCSA-N 288.431 3.879 30 40 CHEB biogenic C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@@H]12 253618127 RSIHSRDYCUFFLA-KOUJMVCDSA-N 286.415 3.655 30 40 CHEB C=CCCC(=O)NCc1ccc(-c2cccs2)o1 585366953 BEIJAHZNVSSASU-UHFFFAOYSA-N 261.346 3.591 30 40 CHEB COc1ccc(OC)c(/C=C/C(=O)c2ccccc2)c1 5879857 CFTGFQGJNBMNFR-CSKARUKUSA-N 268.312 3.600 30 40 CHEB CC[C@@H](NC(=O)C1(C#N)CCCCC1)c1ccccc1 50197531 IUYFEVLYKKJGBA-OAHLLOKOSA-N 270.376 3.728 30 40 CHEB Oc1ccc(Cl)cc1/C=N/CCc1ccccc1 100290569 BVBFOUQMCJEBKN-GZTJUZNOSA-N 259.736 3.707 30 40 CHEB COc1ccc2c(c1)C(=O)C[C@@H]1[C@](C)(C#N)CCC[C@@]21C 6824693 OGYLAELZNRMFJC-SQNIBIBYSA-N 283.371 3.869 30 40 CHEB CN(C)c1ccc(/C=N\c2ccc(N(C)C)cc2)cc1 100253317 KAUNTOUDFKIOEK-AQTBWJFISA-N 267.376 3.569 30 40 CHEB C=CCN1CC(O)=C(c2nc(-c3ccccc3)cs2)C1=N 101248053 YNXVZOUQYPXWAE-UHFFFAOYSA-N 297.383 3.558 30 40 CHEB N#Cc1cc([N+](=O)[O-])ccc1NCC1(c2ccccc2)CC1 48273753 UJHXYXJQOOWPDJ-UHFFFAOYSA-N 293.326 3.610 30 40 CHEB COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1Cl 2561749 RRJYTVIIWVEXRH-UHFFFAOYSA-N 298.725 3.811 30 40 CHEB CCCCc1noc2c1/C(=N\O)C[C@@H](c1ccccc1)C2 13116589 DDYXNPSRXOROOT-ZLMULJHYSA-N 284.359 3.926 30 40 CHEB N#Cc1cccn1-c1ccc(Cl)cc1Br 223731249 OYZUVEZHUDTWIU-UHFFFAOYSA-N 281.540 3.765 30 40 CHEB CCOc1ccc(/N=C/c2ccc(O)c(OC)c2)cc1 575522 LVJQBJZMOOPMDO-GZTJUZNOSA-N 271.316 3.550 30 40 CHEB C=CCNC(=O)N[C@@H](c1ccccc1)c1ccc(C)c(C)c1 12982851 MYHXOTWEYIQSPB-SFHVURJKSA-N 294.398 3.878 30 40 CHEB Cc1ccc(/N=C/c2ccc(O[C@@H](C)C(=O)O)cc2)cc1 59679303 KNKYKZZVHJUZCJ-FHXOWUIVSA-N 283.327 3.598 30 40 CHEB C[C@@H](C#N)OC(=O)c1ccccc1Oc1ccccc1 3310704 AIEVWABUQZNAGA-LBPRGKRZSA-N 267.284 3.548 30 40 CHEB O=C(O)c1ccc(/C=C/C(=O)c2ccc(F)c(F)c2)cc1 7712435 PLZWJHILFXJAIA-FPYGCLRLSA-N 288.249 3.559 30 40 CHEB N#CCSc1ccccc1C(=O)Nc1cccc(F)c1 21706780 MVAJQFOZZWMSEK-UHFFFAOYSA-N 286.331 3.694 30 40 CHEB Oc1ccccc1/C=N\N=C\C=C\c1ccccc1 95571308 BFTRWEAEANFJBK-AVQQQRLJSA-N 250.301 3.510 30 40 CHEB CC/N=C1\S/C(=C\c2cccc(Cl)c2)C(=O)N1CC 5372386 SSNMXSNJPBBUHA-GNMDZJRLSA-N 294.807 3.652 30 40 CHEB C=C1[C@H]2C[C@H]2[C@]2(C)Cc3occ(C)c3[C@H](OC(C)=O)[C@@H]12 32071527 ICLTVELXFUIGLS-FBHBFLDISA-N 272.344 3.577 30 40 CHEB biogenic,in-vitro CCOc1cccc(/C=N/Nc2ccc(F)cc2F)c1O 5162146 LDLFDFCOQIHIPL-GIJQJNRQSA-N 292.285 3.515 30 40 CHEB Cc1ncsc1/C=C1\CCOc2ccc(F)cc2C1=O 78693537 QYXNZVWBBKKPQY-UXBLZVDNSA-N 289.331 3.639 30 40 CHEB N#CCC[C@H](C#N)CN1CC[C@H](CSc2ccccc2)C1 110641894 VIHBOLJUFLYDEF-CVEARBPZSA-N 299.443 3.544 30 40 CHEB C[C@@H]1Cc2cc(C(=O)/C=C/c3ccccc3)ccc2O1 4027515 DPPSBECEYJCNCQ-BUUCAEBMSA-N 264.324 3.906 30 40 CHEB biogenic COc1ccc(/C=N/Cc2ccccc2Cl)cc1OC 4180489 WDPQNOGEIQOQKF-VCHYOVAHSA-N 289.762 3.976 30 40 CHEB C=CCNCc1ccc(OCc2cccs2)cc1 6855886 PTEDCTBMLQDDLZ-UHFFFAOYSA-N 259.374 3.603 30 40 CHEB C#CCOc1ccc(CNc2ccc(C)c(C)c2)cc1OC 409109914 NUAHPNIGOZOPFM-UHFFFAOYSA-N 295.382 3.936 30 40 CHEB CCOC(=O)/C(=C/c1ccccc1)C(=O)c1ccccc1 5722789 BHKXLHNAIARBLO-DTQAZKPQSA-N 280.323 3.516 30 40 CHEB CCN(CC)[P+](C)([C@@H]1CCCCC1=O)N(CC)CC 5446101 IJRFLUQQMIIKSH-OAHLLOKOSA-N 287.408 3.659 30 40 CHEB Cc1c(C(=O)OCc2ccccc2C#N)oc2ccccc12 3550012 MQMCSBMELIXGOU-UHFFFAOYSA-N 291.306 3.970 30 40 CHEB CCOc1ccc(/N=C/c2ccc(OC)c(C(=O)O)c2)cc1 100242770 BXEKQAKJLWMIHS-WOJGMQOQSA-N 299.326 3.543 30 40 CHEB C=CCOc1ccccc1[C@@H]1CC(=O)Nc2ccsc21 12363638 CFZGATXNQRZQMD-LBPRGKRZSA-N 285.368 3.787 30 40 CHEB N#Cc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1 3219928 APPTVBLYAHHDHZ-VGOFMYFVSA-N 280.714 3.704 30 40 CHEB CCCN(CC#N)C(=O)c1cc2c(s1)CCCCCC2 59934325 CKPGBZJTNHYMKJ-UHFFFAOYSA-N 290.432 3.783 30 40 CHEB CC(=O)Nc1ccc(/C=C2\Cc3c(F)cccc3C2=O)cc1 96032827 YJWRZSFXACBQKU-UKTHLTGXSA-N 295.313 3.607 30 40 CHEB O=C1C=C(O)C[C@H](c2ccc(Cl)c(Cl)c2)C1 84460128 GUAGWXTVNDXCMH-QMMMGPOBSA-N 257.116 3.882 30 40 CHEB CCCc1ccc(C(=O)[C@@H](C#N)c2ccccn2)cc1 49054924 FBQRWQXSFWFNMM-HNNXBMFYSA-N 264.328 3.524 30 40 CHEB C=C(Br)C(F)(F)C(F)(F)C(F)(F)F 2530662 XKBHBVFIWWDGQX-UHFFFAOYSA-N 274.961 3.728 30 40 CHEB biogenic N#Cc1cccc(C(=O)N2CCC(c3ccsc3)CC2)c1 75157102 RUJGESXNAOMPJK-UHFFFAOYSA-N 296.395 3.640 30 40 CHEB N#CCn1c(C(F)(F)F)nc2cc(Cl)c(Cl)cc21 31943682 DDEGIPKOLSTMSF-UHFFFAOYSA-N 294.063 3.885 30 40 CHEB Cc1csc(N/N=C/c2ccc(Cl)cc2)n1 4475642 YYEGQFKODLFTHT-AWNIVKPZSA-N 251.742 3.551 30 40 CHEB COc1ccc(NCc2ccc(C#N)cc2)cc1Cl 19903560 HTGCXMZVAFWBJG-UHFFFAOYSA-N 272.735 3.832 30 40 CHEB Cc1cc(N2CC[C@H](C)C2)n2c(nc3ccccc32)c1C#N 75582061 PETYTAHXYHZKKT-LBPRGKRZSA-N 290.370 3.514 30 40 CHEB C/C(=N\c1cccc(C)n1)c1cc2ccccc2oc1=O 68601554 NQTABEYBLATVMC-XDHOZWIPSA-N 278.311 3.637 30 40 CHEB CCOc1cccc(/C=N/N=C/c2cccc(OCC)c2)c1 2166369 NKMUBYOEMHBPBN-IWGRKNQJSA-N 296.370 3.937 30 40 CHEB C=CCCC(=O)NCc1ccc(-c2ccsc2)o1 618256794 XBXUGGDTRCKJSI-UHFFFAOYSA-N 261.346 3.591 30 40 CHEB CC(C)C[C@@H](C#N)OC(=O)c1ccc(Br)cc1 338960 GZEKXQISSXNPAI-LBPRGKRZSA-N 296.164 3.544 30 40 CHEB C=C(C)COP(=O)(OCC(=C)C)OCC(=C)C 1676909 LYCYFGAHVYXPMF-UHFFFAOYSA-N 260.270 3.873 30 40 CHEB Cc1ccc(C(=O)/C=C/Nc2ccc(O)cc2)cc1 100188740 FMUNGQDMWGOZHK-ZHACJKMWSA-N 253.301 3.509 30 40 CHEB Cc1snc(S/C=C/C(=O)c2ccccc2)c1C#N 1391612 RREIZAQATPKATA-BQYQJAHWSA-N 286.381 3.812 30 40 CHEB C[C@@]1(C(=O)/C=C/c2ccccc2)O[C@@H]1c1ccccc1 4898811 BUFDWJZETKCZNJ-QJPGBWLHSA-N 264.324 3.799 30 40 CHEB O=C(/C=C/Nc1ccc(Br)cc1)c1ccco1 409178782 ORMZJOYPIOQKLB-BQYQJAHWSA-N 292.132 3.851 30 40 CHEB CC(C)c1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1 31342687 WLOUUOGRUBGLOQ-MFOYZWKCSA-N 284.319 3.559 30 40 CHEB CC(C)N[C@@]12CCC[C@@H](C1)C1=C(CC(C)(C)CC1=O)O2 4267915 BSUYEAGGBWCTHF-YVEFUNNKSA-N 277.408 3.544 30 40 CHEB biogenic CN(C)c1ccc(C=Nc2ccc(N(C)C)cc2)cc1 254525986 KAUNTOUDFKIOEK-UHFFFAOYSA-N 267.376 3.569 30 40 CHEB CCc1ccc(C(=O)/C=C\Nc2ccccc2C(=O)O)cc1 5928896 KGFKUJIYMRTUDW-QXMHVHEDSA-N 295.338 3.756 30 40 CHEB O=C(/C=C\c1ccccc1)C[C@@H]1OC(=O)c2ccccc21 17211937 GCADJBKSCWJYIR-MQNTZWLQSA-N 278.307 3.571 30 40 CHEB Cc1cccc2cc(C#N)c(N3CCC(C)CC3)nc12 421797 AMTSJHROLJVUDR-UHFFFAOYSA-N 265.360 3.651 30 40 CHEB COc1ccc(-c2c3c([nH]c(=S)c2C#N)CCC3)cc1 495569 IVCIQZKVLKGZAG-UHFFFAOYSA-N 282.368 3.780 30 40 CHEB C=C(Cl)COc1ccc(OCC(=C)Cl)cc1 1600222 PWZCDWMJUJUTQQ-UHFFFAOYSA-N 259.132 3.949 30 40 CHEB C[C@@H]1CCC[C@H](NC(=O)c2ccccc2SCC#N)C1 33183860 BZSPTDBNORWIMI-OLZOCXBDSA-N 288.416 3.611 30 40 CHEB O=C1C(O)=C(/C=C\c2ccccc2)C(=O)c2ccccc21 4878347 FMAJLTGEJGSZBH-KHPPLWFESA-N 276.291 3.591 30 40 CHEB CCCCc1nnc(/N=C(\O)c2ccc[nH]c2=S)s1 24923648 NDTQPGSIUZDYTL-UHFFFAOYSA-N 294.405 3.575 30 40 CHEB N#CCCN1CCc2sccc2[C@H]1c1cccs1 25697799 FVVOOQNAYQUWAK-AWEZNQCLSA-N 274.414 3.671 30 40 CHEB C=CCNC(=O)C12C[C@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2 101259723 VNGAZHYLRZZOQZ-MVYVIFSASA-N 295.426 3.827 30 40 CHEB O=[N+]([O-])c1ccc(Nc2c(/C=N/O)[nH]c3ccccc23)cc1 3904861 PLQLYJCHBJSIJE-CXUHLZMHSA-N 296.286 3.628 30 40 CHEB Cc1ccccc1-n1ccnc1SC[C@@H](C#N)CCC#N 66402876 HJRIWLZKYJMUGL-CQSZACIVSA-N 296.399 3.716 30 40 CHEB C=CC[N+]1(C)C[C@@H](C)/C(=N\Nc2ccccc2)C[C@H]1C 33939834 GPOJJAKGYOUCID-VMQBWGSESA-N 272.416 3.515 30 40 CHEB N#CCCCOc1cccc(/C=C/C(=O)c2nccs2)c1 78989230 WWCLIDRJOHZFAV-VOTSOKGWSA-N 298.367 3.722 30 40 CHEB CCN(CCC#N)Cc1ccc(Cl)cc1Cl 42454522 BCRVWHLSASQVRZ-UHFFFAOYSA-N 257.164 3.729 30 40 CHEB N#CC1(C(=O)Nc2cccc3ccccc23)CCCC1 12983927 UFAFOCCJNIKTGZ-UHFFFAOYSA-N 264.328 3.862 30 40 CHEB C#CCOc1ccccc1CNc1cccc(C)c1C 20547411 MQNHPQLABSPAGX-UHFFFAOYSA-N 265.356 3.928 30 40 CHEB C=CCC(CC=C)(C(=O)NC(C)(C)C)c1ccccc1 2870581 HQDXNEKIDXFMMY-UHFFFAOYSA-N 271.404 3.991 30 40 CHEB N#CCN(C(=O)c1sc2ccccc2c1Cl)C1CC1 58306111 PXMYOSSMSQOLMA-UHFFFAOYSA-N 290.775 3.683 30 40 CHEB Cc1ccc(C)c(COC(=O)c2ccc(C#N)cc2)c1 3474455 NTEBIVJHQQMJDI-UHFFFAOYSA-N 265.312 3.532 30 40 CHEB CC(C)n1nccc1N/C(=N\C1CC1)c1ccc(F)cc1 13016776 HERMRIKRSNJIOT-UHFFFAOYSA-N 286.354 3.624 30 40 CHEB in-vitro CCCCC(Nc1ccccc1)=C1C(=O)CCCC1=O 6016308 QTDUFSBOSVKJHT-UHFFFAOYSA-N 271.360 3.865 30 40 CHEB COc1ccc([C@H]2CCCN2Cc2cccc(C#N)c2)cc1 16339376 VNYYYWAHAPXTHB-LJQANCHMSA-N 292.382 3.904 30 40 CHEB Fc1c(F)c(F)c(OC(F)(F)Cl)c(F)c1F 95215431 FBOFGPDOFDHHGE-UHFFFAOYSA-N 268.515 3.550 30 40 CHEB C/C(=N\Nc1cc(C)nc(C)n1)[C@@H]1C[C@@H]1c1ccccc1 98052624 AJCDGVJEVHKQMV-AHQHQLSQSA-N 280.375 3.685 30 40 CHEB N#CC1(c2ccc(Cl)cc2Cl)CCC(=O)CC1 39251587 OUKRPSQXZBCMEC-UHFFFAOYSA-N 268.143 3.898 30 40 CHEB O=C(/C=C/c1ccc(OC(F)F)cc1)c1ccccc1O 71784713 CHDPAERIXVAOKJ-JXMROGBWSA-N 290.265 3.890 30 40 CHEB Cc1sc2ncnc(Oc3ccccc3C#N)c2c1C 2643950 NMFZQGDJMIKREQ-UHFFFAOYSA-N 281.340 3.972 30 40 CHEB C=C1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1 618256368 GZUOPHUBERZCPR-UHFFFAOYSA-N 273.420 3.818 30 40 CHEB N#Cc1c(NC(=O)CC2CCCC2)sc2c1CCC2 3287282 WRIGFLOVHSLCBC-UHFFFAOYSA-N 274.389 3.627 30 40 CHEB O=C(/C=C/c1cccc(O)c1)c1nc2ccccc2s1 12795028 ZTQFKKCJJJKPPK-CMDGGOBGSA-N 281.336 3.898 30 40 CHEB CCOC(=O)[C@@]12CC=C[C@@H](CCC1)/C2=N/Nc1ccccc1 104098569 OHLMIAORJFYYLA-GJZUERPMSA-N 298.386 3.764 30 40 CHEB C=C(C)CN(CC)C(=O)Nc1cccc(Cl)c1 58310517 SEBLHGKTZVUHAS-UHFFFAOYSA-N 252.745 3.770 30 40 CHEB N#Cc1ccc(NCc2ccccc2C(F)(F)F)nc1 59917462 ZJNRBJKADVPHHX-UHFFFAOYSA-N 277.249 3.584 30 40 CHEB CC1=C/C(=N\C(=O)c2cccc(C)c2)C(C(C)C)=CC1=O 5754916 POAKPYNDRIHRIS-KNTRCKAVSA-N 281.355 3.688 30 40 CHEB COc1ccc(/C=C2/CCc3ccccc3C2=O)cc1OC 13113755 GAWLBBIQPOSEMR-PTNGSMBKSA-N 294.350 3.916 30 40 CHEB C/C=C(/CC)[C@@H](C)C1=C(O)C(=O)c2ccccc2C1=O 17836284 LNUNROVIWVNASP-BJIOATRMSA-N 270.328 3.870 30 40 CHEB CC1(C)C(=O)/C(=C\c2ccccc2N)Cc2ccccc21 1580673 IMJZCPSYQTWSIT-QINSGFPZSA-N 277.367 3.755 30 40 CHEB N#C[C@@H](c1ccccc1O)N1CCCC[C@@H]1c1cccnc1 20112725 IDQFGKVZIKXFRS-SJORKVTESA-N 293.370 3.579 30 40 CHEB biogenic CCOc1ccc(/N=C/c2cc(OC)ccc2O)cc1 500540 MXKKDIYCCGBIKL-GZTJUZNOSA-N 271.316 3.550 30 40 CHEB C=CCSc1nc2ccccc2n1CC(=O)C(C)(C)C 12520366 GQXUDNQMTYCCGH-UHFFFAOYSA-N 288.416 3.930 30 40 CHEB C=CCSc1nnc(-c2ccc(C)cc2)n1CC=C 1791863 GSEOXLQWBPLBQP-UHFFFAOYSA-N 271.389 3.718 30 40 CHEB CCSc1ncc(/C=N/c2ccc(F)cc2F)n1C 100250876 VEDNPFXRRAVGKC-FRKPEAEDSA-N 281.331 3.561 30 40 CHEB Cc1ccc(/N=C/c2cc([N+](=O)[O-])cc(C)c2O)cc1C 2056881 BAOJBIZUCHPLAK-RQZCQDPDSA-N 284.315 3.976 30 40 CHEB C=C[C@@H](c1ccccc1)c1cc(O)c(OC)cc1OC 13431255 SLLCQEPKLKMZKP-ZDUSSCGKSA-N 270.328 3.727 30 40 CHEB biogenic Cc1c(C(=O)Nc2sccc2C#N)oc2ccccc12 7796747 YHDWTHKYLQITHW-UHFFFAOYSA-N 282.324 3.927 30 40 CHEB COc1ccccc1/C=N/c1oc(C)c(C)c1C#N 408918440 KNKYPVFNBWCSMA-RQZCQDPDSA-N 254.289 3.527 30 40 CHEB Cc1cccc2c1NC(=O)/C2=N\Nc1ccc(C(C)C)cc1 223731427 GENYDLVMHRUOGY-UHFFFAOYSA-N 293.370 3.887 30 40 CHEB COc1cc(C#N)ccc1OCc1nc2ccccc2s1 5429856 MNXBORWNDBFZLY-UHFFFAOYSA-N 296.351 3.756 30 40 CHEB CC(=O)C/C(C)=N/c1cccc(/N=C(\C)CC(C)=O)c1 18141542 KTHNFIGMSOICNJ-JYFOCSDGSA-N 272.348 3.830 30 40 CHEB C[C@H](c1ccccc1)N(C)CCOc1ccc(C#N)cc1 39987630 YZBVZRUUTSBPCV-OAHLLOKOSA-N 280.371 3.630 30 40 CHEB Cc1sc(NC(=O)/C=C/c2ccccc2)c(C#N)c1C 5144835 ZSORVLLHUYUMGL-CMDGGOBGSA-N 282.368 3.889 30 40 CHEB Clc1ccc(/C=N\C2Nc3ccccc3N2)cc1 13410504 DLCPLYGNMVYUKU-SXGWCWSVSA-N 257.724 3.580 30 40 CHEB COc1cc(F)cc(C(=O)/C=C/c2ccccc2)c1 575357622 OWBXKOXXKDUUEV-BQYQJAHWSA-N 256.276 3.730 30 40 CHEB CC(C)C(=O)Nc1ccc([C@@H](C#N)c2ccccc2)cc1 32915032 JCECARWRZMYCPB-KRWDZBQOSA-N 278.355 3.937 30 40 CHEB Cc1cc2ccccc2c[n+]1[C@H]1CCc2ccccc2C1=O 1666387 WBWFEDZZMRRJRH-IBGZPJMESA-N 288.370 3.806 30 40 CHEB Cc1cc(-c2ccc(C#N)cc2)nc2cc3c(cc12)OCO3 22463267 OEUKAIAEQIOISN-UHFFFAOYSA-N 288.306 3.811 30 40 CHEB O=C1C=C/C(=N\c2ccc3c(c2)Cc2cc(F)ccc2-3)O1 100487208 AEVNPJMQKUHUIY-KNTRCKAVSA-N 279.270 3.540 30 40 CHEB CCOc1cc(/C=N\O)ccc1OCc1ccc(C)cc1 100250346 ORZXAVVYGYBRFH-WQRHYEAKSA-N 285.343 3.781 30 40 CHEB COc1ccc(/C=N/Nc2cccc3cccnc23)cc1 4016798 MFZBMJHWTLEYSE-XDHOZWIPSA-N 277.327 3.689 30 40 CHEB CCCC[C@H](CC)[C@@H](O)C#Cc1ccc(OC)c(OC)c1 95631935 JGVZPQDYEYYXHY-HOTGVXAUSA-N 290.403 3.633 30 40 CHEB O=C1C[C@@H](c2ccccc2)C(c2ccccc2)=C1O 8603177 YRPWDMFMLPGQFY-AWEZNQCLSA-N 250.297 3.712 30 40 CHEB Cc1cc(N/N=C/c2ccccc2O)nc2ccccc12 4688112 FBFCGDAMQYXTIH-WOJGMQOQSA-N 277.327 3.695 30 40 CHEB N#Cc1ccccc1COC(=O)C12CC3CC(CC(C3)C1)C2 6942297 ZLNHGEHHQVQPMF-UHFFFAOYSA-N 295.382 3.818 30 40 CHEB C=CCNC(=O)[C@@H](CC)Sc1ccc(Cl)cc1 38755956 STSGNWDDIYUNEI-GFCCVEGCSA-N 269.797 3.513 30 40 CHEB CCCCCCCCCCCCCC(=O)NCO 73279099 DOYNOQOFAMHNEH-UHFFFAOYSA-N 257.418 3.754 30 40 CHEB CCCCn1c(C#N)cc(N)c1Oc1ccc(OC)cc1 225884371 BONLOUZZTIRMOX-UHFFFAOYSA-N 285.347 3.543 30 40 CHEB CCOc1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1 6339133 VXUDRZWKURPKSC-DHZHZOJOSA-N 297.310 3.890 30 40 CHEB C=CCn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O 4056265 VCPXFEMBRDEMJB-UHFFFAOYSA-N 296.395 3.928 30 40 CHEB C/C(=N\NCc1ccc(Cl)cc1)c1cccs1 10118857 NMUIZQOPQKCCKD-MHWRWJLKSA-N 264.781 3.915 30 40 CHEB COc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2C)cc1 101674419 SXKLPUGIEIXEIH-MHWRWJLKSA-N 270.288 3.662 30 40 CHEB C=CCc1c(C)nc2c(C)cccc2c1SC(=N)N 4311185 WTLANBVSNIKLQJ-UHFFFAOYSA-N 271.389 3.566 30 40 CHEB COc1cccc(/C=N/c2oc(C)c(C)c2C#N)c1OC 408918572 MBWJVILBTFITDO-GIJQJNRQSA-N 284.315 3.536 30 40 CHEB C=C(Cl)C[S@@](=O)Cc1csc(C2CCCC2)n1 78394742 IUTKIQJRZRUVEB-KRWDZBQOSA-N 289.853 3.802 30 40 CHEB Cc1ccc(C(=O)n2ccc3ccc(C#N)cc32)cc1 216961227 LEANRNDNKDBNPO-UHFFFAOYSA-N 260.296 3.510 30 40 CHEB CCCC(=O)Nc1cccc(N[C@H]2CCC[C@@H](C#N)C2)c1 225577045 HLKHEGUUSQFHLM-KGLIPLIRSA-N 285.391 3.919 30 40 CHEB CC(C)(CN1CCCCC1)C(=O)/C=C/c1ccccc1 1629024 CBCOAVBHXKXAOF-VAWYXSNFSA-N 271.404 3.781 30 40 CHEB Cc1cccc(/C=N/Nc2ccc(C(F)(F)F)cn2)c1 6831007 IGZXCKVMXDEZFH-UFWORHAWSA-N 279.265 3.855 30 40 CHEB COc1c(N/C(C)=C/C(C)=O)ccc2c(C)c(C)n(C)c12 1423613 YXTMQRFXNAGYBX-MDZDMXLPSA-N 286.375 3.708 30 40 CHEB Cc1ccc(-c2cc(-c3cccs3)[nH]c(=O)c2C#N)cc1 12461948 HLPRELDACZZZAE-UHFFFAOYSA-N 292.363 3.951 30 40 CHEB Fc1cccc(/N=C/c2cc(F)c(F)c(F)c2)c1 100041356 NKJIHZBYUWZWLR-CNHKJKLMSA-N 253.198 3.994 30 40 CHEB CCOc1cc(C#N)ccc1OCc1ccccc1 2801494 JTGKJQWMQUUCSC-UHFFFAOYSA-N 253.301 3.536 30 40 CHEB CCc1ccc(C(=O)[C@@H](C#N)C(=O)c2ccc(C)s2)cc1 102763746 DTVQQFBBIZAEIO-CQSZACIVSA-N 297.379 3.824 30 40 CHEB N#Cc1ccc(OCc2nc3ccccc3s2)cc1 6128606 OAYAMHDADRFZLD-UHFFFAOYSA-N 266.325 3.747 30 40 CHEB Cc1ccsc1/C=C1/Cc2c(O)cccc2C1=O 96931923 TYCZBRXGDSHMER-NTMALXAHSA-N 256.326 3.585 30 40 CHEB C#Cc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1 22761082 ZXCZFKBAGCBRRL-UHFFFAOYSA-N 289.256 3.939 30 40 CHEB C/C(=C\C(=O)c1ccccc1)Nc1ncccc1C 32100304 TWKMDPYKDWFDJT-ACCUITESSA-N 252.317 3.589 30 40 CHEB CCCCn1c(C#N)cc(N)c1Oc1ccccc1C 225879172 KARXNZRIXRUKKE-UHFFFAOYSA-N 269.348 3.843 30 40 CHEB C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C=CC2=O 253618160 XGAZYVFYLADCPH-HRVGUFCPSA-N 286.415 3.655 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1ccc(F)cc1 664444811 NVIPTSWYTYPVQT-OKILXGFUSA-N 260.312 3.541 30 40 CHEB CCOc1ccc(C(=O)/C=C/c2ccc(OC)c(O)c2)cc1 8321627 SBNCCEMUPIYIGH-ONNFQVAWSA-N 298.338 3.696 30 40 CHEB COc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)C2=O 12662421 BWHIHMKJHBQZHT-FJGPGAONSA-N 278.307 3.868 30 40 CHEB biogenic C=CCN1CCC[C@]12CCCN(CC1CCCCC1)C2 2055772945 BAAARBHANJZWQY-SFHVURJKSA-N 276.468 3.683 30 40 CHEB CCOc1ccc2c(c1)C(=O)/C(=C\N[C@H](C)CC)S2 100311225 KZMZHDUGFYSQEY-GMROUXNLSA-N 277.389 3.603 30 40 CHEB Cc1sc(N/N=C/c2cccnc2)nc1-c1ccccc1 4866038 NWZDIMFJTSOHLT-WOJGMQOQSA-N 294.383 3.960 30 40 CHEB C[C@@]1(C(Cl)(Cl)Cl)C=CC(=O)C(Cl)=C1 4982875 SQQZIZVNCQSAPQ-SSDOTTSWSA-N 259.947 3.625 30 40 CHEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc(C)n(C)c1C 408784019 RMWJFNIPKHGAPA-CXUHLZMHSA-N 271.320 3.609 30 40 CHEB Cc1c(Cl)cccc1C#C[C@@](C)(O)c1ccccc1 95631592 DJACSRIBLGXXIO-QGZVFWFLSA-N 270.759 3.908 30 40 CHEB CC[C@H](C)C[C@@](C)(O)C#Cc1ccc(Cl)cc1 95631806 SDIHILKRUILLIW-WFASDCNBSA-N 250.769 3.879 30 40 CHEB COc1ccc2[nH]c(C)c(/C=C/C(=O)c3ccncc3)c2c1 84670978 UPJCYXIOWHZRLU-GQCTYLIASA-N 292.338 3.776 30 40 CHEB CCOc1ccc(/C=C\C(=O)c2ccccc2)cc1 13139306 ABJALCOAMMGTJD-RAXLEYEMSA-N 252.313 3.981 30 40 CHEB O=[N+]([O-])c1ccc(/C(Cl)=N/c2ccccc2)cc1 17286733 IRTWGSSFYWLTCS-SQFISAMPSA-N 260.680 3.912 30 40 CHEB CCCC[C@@H](/C=N\Nc1ccc([N+](=O)[O-])cn1)CC 17315203 WNRPDSCCUJCKQP-GPILYODUSA-N 264.329 3.604 30 40 CHEB CCCCc1ccc(/N=C2/NC(=O)[C@@H](CC)S2)cc1 6869037 WUVTYTHJJLSHBB-CYBMUJFWSA-N 276.405 3.658 30 40 CHEB N#Cc1cc2c(cc1C#N)N1CCCc3cccc(c31)O2 210871 GNWQTJGOOIGMOA-UHFFFAOYSA-N 273.295 3.620 30 40 CHEB N#Cc1ccc(CSc2nc(C3CCCC3)n[nH]2)cc1 12103367 CRJVHTKARZBLED-UHFFFAOYSA-N 284.388 3.626 30 40 CHEB C[C@H]1CCC/C(=N\NC(=S)Nc2ccccc2)C1 12404026 RQRCEVNKLAYFPF-QRKKIEFCSA-N 261.394 3.539 30 40 CHEB aggregator COc1ccc(C(=O)/C=C/Nc2cccc(F)c2)cc1 100244944 CAZQTZWMMSJSLI-MDZDMXLPSA-N 271.291 3.643 30 40 CHEB C=C(Cl)CSc1nnc(Cc2ccc(OC)cc2)o1 39978312 PDKWWTPSBOYXCC-UHFFFAOYSA-N 296.779 3.514 30 40 CHEB COc1cc(C#N)ccc1OCc1ccccc1Cl 5473654 MQBVQOBHISGEQP-UHFFFAOYSA-N 273.719 3.799 30 40 CHEB C=CCc1cc(C=O)ccc1OCc1ccc2c(c1)OCO2 408848935 XHARABRKNFLZRN-UHFFFAOYSA-N 296.322 3.535 30 40 CHEB N#CCc1c(Br)cccc1C(F)(F)F 36533717 WUXAUPMHLMBJFU-UHFFFAOYSA-N 264.044 3.534 30 40 CHEB C[C@H](NC(=S)Nc1ccc(CC#N)cc1)c1ccccc1 225280433 RZKPPZYTEZCNEZ-ZDUSSCGKSA-N 295.411 3.800 30 40 CHEB CC(C)[C@@H](O)C#Cc1ccc(-c2ccccc2)cc1 95632840 YNMAMPZKMUUDAH-SFHVURJKSA-N 250.341 3.722 30 40 CHEB CN(C)c1ccc(/C=[N+](\[O-])c2ccc(Cl)cc2)cc1 5016452 NHPYVIHZYOBOGG-WQRHYEAKSA-N 274.751 3.667 30 40 CHEB Cc1ccc(NC(=O)[C@H](C)Oc2cccc(C#N)c2)c(C)c1 12889645 OXTAMYRRQADXTP-AWEZNQCLSA-N 294.354 3.581 30 40 CHEB O=C1C=C/C(=N/c2ccc3c(c2)Cc2cc(F)ccc2-3)O1 17312000 AEVNPJMQKUHUIY-MNDPQUGUSA-N 279.270 3.540 30 40 CHEB CCOc1cccc(C(=O)n2cc(C#N)c3ccccc32)c1 226361564 HDZHJXITCDFVNE-UHFFFAOYSA-N 290.322 3.600 30 40 CHEB O=C(c1ccccc1)[C@H]1O[C@@H]1c1ccccc1Cl 1593380 VZMITBKGWNGKCL-HUUCEWRRSA-N 258.704 3.663 30 40 CHEB C=C(C)CNC(=S)NC12CC3C[C@](C)(C1)C[C@](C)(C3)C2 100980730 TXKQVYJNEXFXFK-DBGUYSSFSA-N 292.492 3.776 30 40 CHEB CCCCCCCCNC1=CC(=O)C(=O)c2ccccc21 103010939 FUGPNKCTNSAWMW-UHFFFAOYSA-N 285.387 3.743 30 40 CHEB CC(C)(C)c1coc(NC(=O)Cc2ccccc2)c1C#N 255189616 RCLCPZVYXSLXSG-UHFFFAOYSA-N 282.343 3.630 30 40 CHEB C=CCn1c(C)csc1=Nc1ccc(Cl)cc1 254744654 ZREVMYISDDSOKX-UHFFFAOYSA-N 264.781 3.930 30 40 CHEB Cc1c(CC#N)cc(C)c2c3c([nH]c12)CC[C@H](C)C3 5328005 ZLFLHZVSCHEIIN-JTQLQIEISA-N 252.361 3.976 30 40 CHEB CC(C)c1ccc(/C=N/c2cccc(C(N)=O)c2)cc1 561361 DRVZRJXJVWLWAC-YBFXNURJSA-N 266.344 3.660 30 40 CHEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C/Nc1ccccc1C(=O)O 100364414 HQZFNBAHDOKMNO-BIXBIEQHSA-N 299.370 3.706 30 40 CHEB O=C1/C(=C\c2ccccc2)CCC[C@@H]1C(=O)C(F)(F)F 100036491 SGWBMTTZEOAUDY-MMRAYRKESA-N 282.261 3.571 30 40 CHEB CCOc1ccccc1/C=N/NCc1ccc(Cl)cc1 10118679 QPXUPQKMIZBFFV-XDHOZWIPSA-N 288.778 3.862 30 40 CHEB CN(C)c1ccc(/C=N/NCc2ccc(Cl)cc2)cc1 10118839 WHULSPPODRPYJA-XDHOZWIPSA-N 287.794 3.530 30 40 CHEB Cn1cc(/C=N/NCc2ccccc2Cl)c2ccccc21 8811532 ADQNBGWDDRDODB-RGVLZGJSSA-N 297.789 3.955 30 40 CHEB CC/C(=N\NCc1ccccc1Cl)c1ccco1 8812032 IMQWMRBTIMOSIX-GHRIWEEISA-N 262.740 3.837 30 40 CHEB CC1=Nc2ccccc2C(=O)/C1=C/N1CCc2ccccc21 100986646 WVTXTAMVNLMGSX-FOWTUZBSSA-N 288.350 3.922 30 40 CHEB Cc1oc2cc(C#N)c(C#N)cc2c1C(=O)c1cccs1 36559130 NVFNWRIDIGJQNE-UHFFFAOYSA-N 292.319 3.777 30 40 CHEB N#C[C@@H]1C(=S)NC2=C(CCCC2)C12CCCCC2 5044025 NBQLMTHFUYOGJT-GFCCVEGCSA-N 260.406 3.835 30 40 CHEB CCOC(=O)Nc1sc2c(c1C#N)CC[C@@H](CC)C2 6119228 GVGLAYVULFYXDL-SECBINFHSA-N 278.377 3.703 30 40 CHEB CCCCCCCCCCCCN1C[C@H](C(=O)O)CC1=O 95883148 ZNQTZHTYSHEJLH-OAHLLOKOSA-N 297.439 3.840 30 40 CHEB COc1ccc(/C=C2/Cc3ccccc3C2=O)cc1C 96931565 AOLHNTKOGKBOFX-GDNBJRDFSA-N 264.324 3.826 30 40 CHEB CCOC(=O)c1ccc(/N=C/c2ccccc2C)cc1 65721 YSFWAIXBCDTMRD-LDADJPATSA-N 267.328 3.922 30 40 CHEB N#Cc1ccc(NC(=O)Cc2ccc3ccccc3c2)cc1 12750586 TWXQGPYPOBEEHX-UHFFFAOYSA-N 286.334 3.893 30 40 CHEB CCN(CC)c1ccc(/C=N/CCc2ccccc2)c(O)c1 2957906 FRHNPJSKDIIXAY-HMMYKYKNSA-N 296.414 3.900 30 40 CHEB CCOC(=O)c1ccc(/N=C/c2ccc(C)s2)cc1 95770 RBXZXNLEQMNXRH-MHWRWJLKSA-N 273.357 3.984 30 40 CHEB COc1ccc([C@H](C#N)CC(=O)c2ccccc2)cc1 6411343 IVFDCPLFZOXQFJ-HNNXBMFYSA-N 265.312 3.575 30 40 CHEB C=CCOc1cccc(NC(=O)CSc2ccccc2)c1 55722889 RYOKNECHSUXAIQ-UHFFFAOYSA-N 299.395 3.982 30 40 CHEB CCOC(=O)c1ccccc1NC1=CC(=O)CC(C)(C)C1 59392622 GNDNGVCQLINEOO-UHFFFAOYSA-N 287.359 3.548 30 40 CHEB COc1ccccc1[C@@H](C)N(C)Cc1ccc(C#N)cc1 26332613 ZBDOCGIRHOCLNG-CQSZACIVSA-N 280.371 3.760 30 40 CHEB CO/N=C1/C[C@H](C)Cc2c1cc(C)n2-c1ccc(F)cc1 5362568 RMMOKZABXSNVBA-WTAXECHQSA-N 286.350 3.858 30 40 CHEB C=CC[C@]1(Nc2ccccc2)C[C@H](C)N(C)C[C@H]1C 4956269 VNEVZWHHGRSVRH-VYDXJSESSA-N 258.409 3.774 30 40 CHEB Cc1nc(Oc2ccc(C#N)cc2Cl)c2cc[nH]c2n1 80765008 LVUMXQKHAUZDEV-UHFFFAOYSA-N 284.706 3.584 30 40 CHEB CC(C)c1cccc(-c2ccc(C(=O)N(C)CC#N)o2)c1 95989285 AXBAZCXAEUAHFE-UHFFFAOYSA-N 282.343 3.666 30 40 CHEB N#C[C@H](c1ccccc1)c1ccc([N+](=O)[O-])cc1Cl 38635477 UGUGQRBDGGRJER-CYBMUJFWSA-N 272.691 3.904 30 40 CHEB Cn1cc(/C=N/Nc2nc3ccccc3[nH]2)c2ccccc21 40510750 LMAXKUWVWNIUSD-VCHYOVAHSA-N 289.342 3.501 30 40 CHEB CN(C)N=C1CSc2sc(=S)sc2SC1 5509079 BQMKBYXKXCHFNG-UHFFFAOYSA-N 294.517 3.654 30 40 CHEB COC(=O)c1ccc(/N=C/c2cc(C)c(O)c(C)c2)cc1 6233175 KMONMVWZTBKWBA-VCHYOVAHSA-N 283.327 3.546 30 40 CHEB C=C(C)CNC(=S)Nc1cccc(C(F)(F)F)c1 4047809 OCIQICOBRHCWHH-UHFFFAOYSA-N 274.311 3.568 30 40 CHEB COc1cc(/C=N/c2ccc(C)cc2)ccc1OC(C)=O 62351 IVUXUCHVGICNLP-WOJGMQOQSA-N 283.327 3.680 30 40 CHEB CCOc1ccccc1/C=C/C(=O)c1cccc([N+](=O)[O-])c1 5128408 DVOKYABWMUWQOO-ZHACJKMWSA-N 297.310 3.890 30 40 CHEB CNC(=O)ON=C1CCC(CC2CCCCC2)CC1 5062860 LQOABYTZDHQXQC-UHFFFAOYSA-N 266.385 3.859 30 40 CHEB CC[N+](/C=C/C(=O)c1ccc(Cl)cc1)(CC)CC 2572975 LLDHMIXGMLVQTI-VAWYXSNFSA-N 266.792 3.913 30 40 CHEB CC(C)=C[C@H]1[C@H](C(=O)Nc2ccc(C#N)cc2)C1(C)C 27151133 UOKKAUAYENYROU-LSDHHAIUSA-N 268.360 3.735 30 40 CHEB Cc1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1 3155780 RDIPCGVDZKSSOB-CXUHLZMHSA-N 270.288 3.668 30 40 CHEB COc1ccccc1N/N=C(\Cl)C(=O)c1ccccc1 101638465 CSNXHIGGESPEHU-SDXDJHTJSA-N 288.734 3.542 30 40 CHEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1Cl 308198 LPNVNULUGUFZGW-UHFFFAOYSA-N 269.735 3.883 30 40 CHEB CC(C)(C)NN=C1C(C)(C)C(=NNC(C)(C)C)C1(C)C 1627767 SIRJLDOWEOIBQC-UHFFFAOYSA-N 280.460 3.541 30 40 CHEB CCOc1cccc(C=C2C(=O)c3ccccc3C2=O)c1 47080960 GOYACSLEJPZTFC-UHFFFAOYSA-N 278.307 3.548 30 40 CHEB C[C@@H]1CCC/C(=N\N=C(\S)Nc2ccccc2)C1 12404025 RQRCEVNKLAYFPF-IVDGFRAVSA-N 261.394 3.950 30 40 CHEB aggregator CCCCCCCCCCCCNC(=O)OCCO 100311005 OUDXBJFOLMHMGO-UHFFFAOYSA-N 273.417 3.626 30 40 CHEB C[C@@H](Nc1ncccc1C#N)c1ccccc1OC(F)F 26718681 JSBRHSXJBQERLV-SNVBAGLBSA-N 289.285 3.728 30 40 CHEB N#Cc1ccc(C(F)(F)F)c(OCC(F)(F)F)c1 113548206 YCBXUFZWHBBOQF-UHFFFAOYSA-N 269.144 3.518 30 40 CHEB C/C(=C\C(=O)c1ccc(Cl)cc1)NCc1ccco1 6652133 YVDQZZYUNNTALB-PKNBQFBNSA-N 275.735 3.809 30 40 CHEB N#Cc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1 5681508 VYXCSJLLZYGNAK-UHFFFAOYSA-N 274.682 3.603 30 40 CHEB Cc1ccccc1SCC(=O)N[C@@](C)(C#N)C(C)(C)C 95997542 AOVHXRIEPKDCQV-INIZCTEOSA-N 290.432 3.532 30 40 CHEB O=C(/C=C/c1ccc2c(c1)OCO2)c1cccc(Cl)c1 71977001 OCCMFZYYKQSDFH-GQCTYLIASA-N 286.714 3.965 30 40 CHEB C#Cc1cc(C(F)(F)F)nc2c(Cl)cccc12 685937621 LSWWICHYHRFLRQ-UHFFFAOYSA-N 255.626 3.888 30 40 CHEB C#C[C@]1(O)CC[C@@H]2[C@@H]3C=Cc4cc(O)ccc4[C@@H]3CC[C@@]21C 169331396 CLXHHBFTRYNQBO-MDMHHNQBSA-N 294.394 3.693 30 40 CHEB CC1=CC(=O)/C(=C(\C)Nc2cccc3ccccc23)C(=O)O1 17023818 SJTIKPVDDRTOHX-ATVHPVEESA-N 293.322 3.555 30 40 CHEB CC(/C=N/N=C1/C(=O)Nc2ccccc21)=C\c1ccccc1 17124642 ZTPSJMXRTKMSCQ-SZFRVYISSA-N 289.338 3.517 30 40 CHEB Cc1nc(C)n([C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)c1-c1ccccc1 5401465 LIPPNBQYWXZNKB-OKFKAVKOSA-N 295.386 3.968 30 40 CHEB CC(=O)Oc1ccccc1C(=O)/C=C\c1ccc(C)cc1 33378777 NKCVTAGBAPFAKL-QXMHVHEDSA-N 280.323 3.816 30 40 CHEB C[C@@H]1C/C(=N\OC(=O)c2ccccc2)c2ccc(O)cc2C1 4474085 QEHLUTXXXZWWJH-WVOMEGHKSA-N 295.338 3.536 30 40 CHEB C#CC(C)(C)OC(=O)Nc1cccc2ccccc12 1604133 RDXHUVDZSGXJGD-UHFFFAOYSA-N 253.301 3.800 30 40 CHEB C=CCSc1c(Cl)cc(Cl)cc1C(=O)O 1653874 VUPPSZDJLBCZHY-UHFFFAOYSA-N 263.145 3.970 30 40 CHEB N#Cc1ccccc1C(=O)CCc1cccc(F)c1 2517322 HDXYWGAQQJCFPK-UHFFFAOYSA-N 253.276 3.513 30 40 CHEB CCOc1ccc(/C=N/Nc2ccc(C)cc2C)c(O)c1 5445276 BAGCXUZLRPCEBA-WOJGMQOQSA-N 284.359 3.854 30 40 CHEB CC1=NC(=N)S/C1=N\Nc1ccc(C(F)(F)F)cc1 111910369 VLHXDYPVUWRALB-MKFXDKAFSA-N 286.282 3.573 30 40 CHEB C[C@@H](NC(=O)CCc1ccc(F)cc1)c1cccc(C#N)c1 72304550 RYELGWSIESYSJN-CYBMUJFWSA-N 296.345 3.507 30 40 CHEB CCCCCCCOc1ccc(C(C)=O)c(O)c1 685937266 FHLOCJOAECRUER-UHFFFAOYSA-N 250.338 3.944 30 40 CHEB C#C[C@@]1(O)CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 9212325 BFPYWIDHMRZLRN-UJMXGEILSA-N 296.410 3.613 30 40 CHEB Cc1ccc(C(=O)/C(C#N)=N/Nc2cccc(Cl)c2)cc1 103538831 RZUJQBGPFICPAJ-HMMYKYKNSA-N 297.745 3.823 30 40 CHEB CC(=O)/C=C(/C)Nc1cc2c(cc1C)cc(C)n2C 35325069 STMMVNAALVDXFA-XFFZJAGNSA-N 256.349 3.700 30 40 CHEB C=CCO[C@@H](C)C(=O)N[C@@H](c1cccs1)C1CCCC1 58025755 UZTNDAVBBFKLKP-SWLSCSKDSA-N 293.432 3.687 30 40 CHEB Cc1ccc(CCC(=O)c2ccc(C#N)cc2)cc1C 2517636 KBOCCBSEYVBVGX-UHFFFAOYSA-N 263.340 3.991 30 40 CHEB CCN(/C=N/c1sc2c(c1C#N)CCCCC2)CC 18324785 PPVOJXPATLBXCS-GZTJUZNOSA-N 275.421 3.890 30 40 CHEB Cc1ccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1 13856136 NXQOLCGWDVGPFH-UHFFFAOYSA-N 270.719 3.721 30 40 CHEB CCCCCCCC(=O)Nc1ccc(NC(C)=O)cc1 8453335 PKEGYAOXUOWKDY-UHFFFAOYSA-N 276.380 3.944 30 40 CHEB c1ccc(CN/C(=N\C2CCCCC2)NC2CCCC2)cc1 72271936 AFEUTEHTRURITE-UHFFFAOYSA-N 299.462 3.997 30 40 CHEB CCc1cc(C)n(Cc2ccccc2Cl)c1C#N 78405333 BSEPRRCAKGBVLD-UHFFFAOYSA-N 258.752 3.932 30 40 CHEB CC(C)(C)OC(=O)N1CCC[C@@H]1/C=C/C(=O)C(C)(C)C 252486661 HOBZAXIYUFPQOM-BZYZDCJZSA-N 281.396 3.557 30 40 CHEB CCCC[C@H](/C=N\Nc1ccc([N+](=O)[O-])cn1)CC 17315200 WNRPDSCCUJCKQP-PDICVPPASA-N 264.329 3.604 30 40 CHEB CCOC1=C/C(=N/c2ccccc2)c2ccccc2C1=O 17429682 SDEYZPXQIHUZOA-MNDPQUGUSA-N 277.323 3.924 30 40 CHEB CC(C)/N=C(S)/N=C(\S)Nc1ccc(Cl)cc1 5452600 YGIZYFWSENWXPK-UHFFFAOYSA-N 287.841 3.732 30 40 CHEB C[C@@H](Nc1nc2ccccc2o1)c1ccc(C#N)cc1 32923541 YVWAUPAVMZSVPV-LLVKDONJSA-N 263.300 3.873 30 40 CHEB Cc1ccc([C@@H](C#N)N2CCC(c3ccccc3)=N2)cc1 9355836 FEVDWDQGSXLTOD-GOSISDBHSA-N 275.355 3.670 30 40 CHEB N#Cc1c(NC(=O)Nc2ccccc2)oc2c1CCCC2 8816538 SRKPIFOYHPRQLO-UHFFFAOYSA-N 281.315 3.674 30 40 CHEB COc1ccc2ccccc2c1CNc1ccc(C#N)cn1 12923667 UESSZZGDJINDHM-UHFFFAOYSA-N 289.338 3.727 30 40 CHEB COc1cccc(/C=N/c2sc3c(c2C#N)CCC3)c1O 4150735 JDXQTZXDJDGKOK-GIJQJNRQSA-N 298.367 3.573 30 40 CHEB C=CCN1CCC(N[C@@H]2c3ccccc3CC[C@@H]2C)CC1 95460391 RRBABYHXSBPLKG-KXBFYZLASA-N 284.447 3.550 30 40 CHEB CC/C(Cl)=N\OC(=O)Nc1ccc(F)c(Cl)c1 73353256 NQAHAHFDPBDUNI-OQLLNIDSSA-N 279.098 3.990 30 40 CHEB CCc1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1 408905606 ZUTNVEKUNHHMGI-MHWRWJLKSA-N 270.288 3.613 30 40 CHEB Cc1cc(C#N)cc(C)c1OC(=O)c1ccc(F)cc1 256053455 RNJPMMVTAJMAIT-UHFFFAOYSA-N 269.275 3.533 30 40 CHEB CC(C)c1nc(Cl)nc(-c2ccccc2)c1C#N 257197716 GWHGJRCLHRRVFL-UHFFFAOYSA-N 257.724 3.792 30 40 CHEB C[C@@H]1Oc2ccccc2C=C1/C=C/C(=O)c1cccc(O)c1 12892259 SKOSFKFNBCGVID-LXKVQUBZSA-N 292.334 3.996 30 40 CHEB biogenic N#C/C(=N\c1ccccc1F)Nc1ccccc1F 16951445 GBLYFHREDXDIIV-UHFFFAOYSA-N 257.243 3.630 30 40 CHEB N#CCc1ccc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc1 103330611 JHNQGUHZELIIPR-SOUVJXGZSA-N 268.360 3.517 30 40 CHEB COc1ccc(/C=C/C(C)=O)cc1OCc1ccccc1 4268351 KTQHQHQLAIWFBN-CMDGGOBGSA-N 282.339 3.876 30 40 CHEB COc1ccccc1/N=C(\C)c1cc2ccccc2oc1=O 4701596 DFCRXVYCEDQXED-XDHOZWIPSA-N 293.322 3.942 30 40 CHEB Cc1cc(C#N)c(C)n1-c1ccc(Br)cc1 3165770 FSHZEVQADSBEMI-UHFFFAOYSA-N 275.149 3.728 30 40 CHEB Cc1noc2c1[C@@H](c1ccc(F)cc1)C1=C(CCCC1=O)N2 13729922 OISMJYDUZHNNSJ-OAHLLOKOSA-N 298.317 3.687 30 40 CHEB CCOCc1cc(/C(C)=N/O)ccc1O[C@@H](C)CC 26953739 GGJJAGVYODCZRI-NRMVZKHRSA-N 265.353 3.599 30 40 CHEB N#CCCCOc1cccc(/C=C/c2ccc(C#N)cn2)c1 171148977 FSMZWKXIXRCGGD-SOFGYWHQSA-N 289.338 3.806 30 40 CHEB CC(C)c1ccc([C@H](OC[C@H]2CO2)C(F)(F)F)cc1 95096047 FTHDJDLLFDZAGL-OLZOCXBDSA-N 274.282 3.829 30 40 CHEB O=C(/C=C/c1ccccc1)CCN1CC[C@@H]2CC[C@@H](C2)C1 1615799 LFRNWLJAAPXIII-XDIYQJDNSA-N 283.415 3.781 30 40 CHEB N#Cc1ccc(CSc2nncc3ccccc23)cc1 40489912 CXAKDIJVVXMQHS-UHFFFAOYSA-N 277.352 3.794 30 40 CHEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)N1CCc3ccccc31)C2 1805572 QTGMJZNXKBXVIY-DNVCBOLYSA-N 281.399 3.958 30 40 CHEB COc1cccc(C(=O)/C=C/Nc2ccc(F)c(F)c2)c1 107966594 LIDYKQVYAKHZND-BQYQJAHWSA-N 289.281 3.782 30 40 CHEB COc1cccc(/C=N/c2ccc(O)cc2)c1OC(C)C 409011751 IITVZIIPTNOOEE-WOJGMQOQSA-N 285.343 3.939 30 40 CHEB COc1ccc([C@@H]2C[C@H]2/C(=N/O)c2ccccc2)cc1 5527073 SVZRWBOWZMYECF-WHROQEIASA-N 267.328 3.677 30 40 CHEB N#C[C@H](NC(=O)c1ccoc1)c1ccc(Cl)c(Cl)c1 68457975 CPKLALMHLZHKOO-LBPRGKRZSA-N 295.125 3.581 30 40 CHEB CCCCOc1c(C#N)cc(Br)cc1OCC 225290627 UHGKNCCUOWZGNI-UHFFFAOYSA-N 298.180 3.898 30 40 CHEB CCc1cccc2c1NC(=O)/C2=N\Nc1ccc(C)c(C)c1 223733094 QCPLFHHNBDEYRD-UHFFFAOYSA-N 293.370 3.634 30 40 CHEB CCn1c(C#N)cc(N)c1Sc1ccc(Cl)cc1 225888687 UWUJCACGYJTJRB-UHFFFAOYSA-N 277.780 3.766 30 40 CHEB C[C@@H](NCCCC#N)c1ccccc1C(F)(F)F 96492071 ONBPKYDODRLPLH-SNVBAGLBSA-N 256.271 3.660 30 40 CHEB C=CNc1c(CC)c(C)c(C#N)c2nc3ccccc3n12 5333591 KQPKRRHQJQVJEA-UHFFFAOYSA-N 276.343 3.785 30 40 CHEB C=CCn1cc2c3c(cccc31)[C@H]1C[C@H](C)CN(C)[C@H]1C2 5392915 HWYDWBITVCBTOG-XCRHUMRWSA-N 280.415 3.807 30 40 CHEB CCCCCCCOC(=O)c1ccnc(Cl)c1 100592869 WYFMNYWWXZQBTL-UHFFFAOYSA-N 255.745 3.862 30 40 CHEB COc1cc(C)cc(C(=O)/C=C/c2ccccc2)c1O 4726192 YDTZQVNVCMFHSQ-CMDGGOBGSA-N 268.312 3.605 30 40 CHEB CC(C)/C(Cl)=N/OC(=O)Nc1ccccc1F 100080058 YCDALHLZEUKJJQ-GDNBJRDFSA-N 258.680 3.583 30 40 CHEB CN(C)/C=C/C(=O)c1ccc(-c2ccccc2)c(F)c1 67802517 NDFSJPDKGCMCOA-ZHACJKMWSA-N 269.319 3.751 30 40 CHEB C/C(=N/Nc1ccc2ccccc2n1)c1ccccc1O 84459882 IZHPDVLGPQNUBP-UNOMPAQXSA-N 277.327 3.777 30 40 CHEB in-vitro C=CCOc1ccccc1C(=O)N[C@@H](C)c1ccccc1 40068018 SPJJUAOEFGWCTG-AWEZNQCLSA-N 281.355 3.742 30 40 CHEB CCCCCC[C@](C)(O)C#Cc1cc(OC)cc(OC)c1 95631997 GZSKKADCAKQHMO-SFHVURJKSA-N 290.403 3.777 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccc(C)cc2C)cc1O 8322589 KGNFRDQFMKQZFW-VMPITWQZSA-N 282.339 3.914 30 40 CHEB Cc1ccc(Nc2nnc(SCC#N)s2)cc1C 3314604 HIKDSCDQJIHJHD-UHFFFAOYSA-N 276.390 3.514 30 40 CHEB C=CCOc1ccc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1 23081475 GYVGOVFTWYJOQO-ZDUSSCGKSA-N 299.345 3.882 30 40 CHEB COc1cccc(/C=N/Nc2cccc(Cl)c2)c1 4926776 RYRFCJVGFRREEO-MHWRWJLKSA-N 260.724 3.795 30 40 CHEB Brc1ccc(/C=N\OCc2ccccc2)o1 408993420 CRUAWHJIIPBXCT-ZSOIEALJSA-N 280.121 3.593 30 40 CHEB O=C1C(c2ccc3ccccc3n2)=C(O)c2ccccc21 3848530 YHBPQYQLMJZJPI-UHFFFAOYSA-N 273.291 3.857 30 40 CHEB biogenic O=C1/C(=C(\O)C(F)(F)F)CCC/C1=C\c1ccc(O)cc1 39277145 WJMPXEAGGXTQMC-TXXRRDSISA-N 298.260 3.903 30 40 CHEB CCCCC[C@H](O)C#Cc1ccc(C)c(Cl)c1 95631629 PWACUAMMSHXEKA-AWEZNQCLSA-N 250.769 3.941 30 40 CHEB CCC/C(Cl)=N/OC(=O)Nc1cccc(C)c1 95749431 CGUYIUUHADEPNR-PTNGSMBKSA-N 254.717 3.896 30 40 CHEB C=CCCC(=O)N1CCCC[C@@H](c2ccccc2)C1 217287212 WQGPENXIUFWWPS-MRXNPFEDSA-N 257.377 3.749 30 40 CHEB C=CCOc1c(Cl)cc(CN[C@@H](C)CC)cc1OC 6541814 WQKFQVKGXWDKGI-NSHDSACASA-N 283.799 3.802 30 40 CHEB CC[C@]1(CCC#N)CCc2[nH]c3ccccc3c2C1=O 5065354 HYNKXKGVYTUWOO-KRWDZBQOSA-N 266.344 3.997 30 40 CHEB N#C[C@@](/C=C/c1ccccc1)(NO)Nc1cccc(Cl)c1 1614020 UQQPGRGXPZWEIL-ZNFPLGDCSA-N 299.761 3.664 30 40 CHEB N#Cc1ccc(C(=O)CSc2nc3ccccc3o2)cc1 14166642 YDSDRPXTFFZYQA-UHFFFAOYSA-N 294.335 3.674 30 40 CHEB O=C1CCCC/C1=N/Nc1ccc(N2CCCCC2)cc1 18118555 SUFSHLSOMFYULF-MNDPQUGUSA-N 285.391 3.588 30 40 CHEB Cc1sc(NC(=O)c2ccccc2F)c(C#N)c1C 478307 DWUIXSMBICHHNC-UHFFFAOYSA-N 274.320 3.628 30 40 CHEB S=c1[nH]nc(C2CCCCC2)n1/N=C\c1ccccc1 1242838 GVAFEYZTHREACJ-WJDWOHSUSA-N 286.404 3.871 30 40 CHEB Oc1ccc(/C=N/Nc2ncc(Cl)cc2Cl)cc1 4132077 HGMCYWGOKQCRQD-OMCISZLKSA-N 282.130 3.540 30 40 CHEB CCN1CCC(=NNc2ccc(Cl)c(Cl)c2)CC1 4934172 DCZQKBBOURJNBD-UHFFFAOYSA-N 286.206 3.877 30 40 CHEB O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1cccnc1 5128283 LSRYUCJIXRVZSJ-GQCTYLIASA-N 288.690 3.539 30 40 CHEB C=CCN1C(=O)C(C)=C(C)[C@@H]1c1cn(C)c2ccccc12 6026059 FTWRBUOPVTVKMU-QGZVFWFLSA-N 280.371 3.584 30 40 CHEB COc1ccccc1/C=C(\C(C)=O)C(=O)c1ccccc1 16957435 YKDWHXYUNYVUNE-FOWTUZBSSA-N 280.323 3.551 30 40 CHEB CCCCc1n[nH]c2c1/C(=N\O)C[C@@H](c1ccccc1)C2 100551882 CISOEJCXHMYFBI-BPHPCYGNSA-N 283.375 3.661 30 40 CHEB Cc1c(Cl)cccc1NC(=O)c1ccc(C#N)cc1 3554162 WDLZEMAOCVTHHL-UHFFFAOYSA-N 270.719 3.772 30 40 CHEB Cc1cccc(/N=C/c2cccc([N+](=O)[O-])c2O)c1C 4705047 DFJMSODYXMBPGH-CXUHLZMHSA-N 270.288 3.668 30 40 CHEB CCO/N=C1\C[C@H](C)Cc2nnc(-c3ccc(C)cc3)cc21 5194958 QRTPZXZLQCYUOQ-WMOYVWFSSA-N 295.386 3.775 30 40 CHEB CN(Cc1cccc(Cl)c1Cl)c1ncccc1C#N 12814460 UJCMZFHHRLMBDW-UHFFFAOYSA-N 292.169 3.896 30 40 CHEB COc1ccc(-n2c(SCC#N)nc3ccccc32)cc1 15979495 XKNRRISAIPAMNZ-UHFFFAOYSA-N 295.367 3.650 30 40 CHEB C=C(C)CSc1n[nH]c(/C=C/c2ccc(C)o2)n1 25052678 YAZONQIBLNWNLO-VOTSOKGWSA-N 261.350 3.545 30 40 CHEB Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1 79064169 PWDDQCRAKBGDTI-UHFFFAOYSA-N 261.140 3.558 30 40 CHEB Cc1ccc(C)c(C#C[C@@](C)(O)c2ccccc2)c1 95633573 OBKOZLUNXONWEH-GOSISDBHSA-N 250.341 3.563 30 40 CHEB C=C(Br)CCc1cc(F)c(F)c(F)c1 952958818 HBPCDBGUGIMQHQ-UHFFFAOYSA-N 265.072 3.945 30 40 CHEB CC1=CC(=O)C(C(C)C)=C/C1=N\C(=O)c1cccc(C)c1 3076353 NSTDYCQWOZFCGO-KNTRCKAVSA-N 281.355 3.688 30 40 CHEB COc1ccc(OC)c(/N=C/c2cc(Cl)ccc2O)c1 5287703 OHDOFOQCSBPFDW-RQZCQDPDSA-N 291.734 3.813 30 40 CHEB CC/N=C1\S/C(=C\c2ccc(CC)cc2)C(=O)N1CC 5372390 BZMOOSMNISEXLU-SJKKTQPASA-N 288.416 3.561 30 40 CHEB O=C1/C(=C/c2cccnc2)Cc2c(Cl)cccc21 49372187 KLNYQUHKGVJMJF-YRNVUSSQSA-N 255.704 3.557 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])s2)cc1 51330159 BCWRTYGLRHCOBV-QPJJXVBHSA-N 289.312 3.561 30 40 CHEB Cc1nc(-c2ccc(F)cc2)sc1C(=O)/C=C/N(C)C 95921818 REJOEJVYOJDSDD-CMDGGOBGSA-N 290.363 3.516 30 40 CHEB CCCCN(CCCC)[C@@H]1/C(=N/O)[C@@H]2C[C@@H]1[C@H]1CC=C[C@@H]12 104236607 OTNPUKYFSDSEGB-MCTWSRJZSA-N 290.451 3.929 30 40 CHEB O=C1C[C@@H](c2ccco2)CC/C1=C\NNc1ccccc1 112257225 LKVZAJQLKMKSQN-REQDGWNSSA-N 282.343 3.617 30 40 CHEB Fc1cc2nc(C(F)(F)F)[nH]c2cc1OC(F)(F)F 169804835 PPUXBRUQXIKEEN-UHFFFAOYSA-N 288.122 3.619 30 40 CHEB CC(C)n1c(C#N)cc(N)c1Oc1ccccc1Cl 225880955 SNLSFZJCBOIFJW-UHFFFAOYSA-N 275.739 3.969 30 40 CHEB C=CCOC(=O)c1cc(-n2cccc2)ccc1N(CC)CC 226279158 ZSJYHFITCDIGLT-UHFFFAOYSA-N 298.386 3.666 30 40 CHEB Cc1cc(C=NO)c(C)n1-c1sc2c(c1C#N)CCCC2 254624722 QQZYECBTBIPRDF-UHFFFAOYSA-N 299.399 3.714 30 40 CHEB CC(C)O[C@H]1CC=C(B2OC(C)(C)C(C)(C)O2)CC1 307414168 VXDQYEZJNBGCKE-ZDUSSCGKSA-N 266.190 3.522 30 40 CHEB C#CCOc1cccc(CNc2ccc(CC)cc2)c1 409119503 WVRWHUAKXHRMRQ-UHFFFAOYSA-N 265.356 3.873 30 40 CHEB CCOCCCC(F)(F)C(F)(F)C(F)(F)F 1565659648 XVLROEGLFYVDDI-UHFFFAOYSA-N 256.161 3.636 30 40 CHEB Clc1ccc(C=NC2Nc3ccccc3N2)cc1 2049251832 DLCPLYGNMVYUKU-UHFFFAOYSA-N 257.724 3.580 30 40 CHEB Oc1ccccc1/N=C/c1ccc(Br)cc1 17781814 XHIIEEPPCLKWQN-OQLLNIDSSA-N 276.133 3.905 30 40 CHEB C=CCn1c(SCC(=C)C)nnc1-c1ccccc1O 27532597 SPVVORVYTWPZFV-UHFFFAOYSA-N 287.388 3.505 30 40 CHEB N#Cc1cccc(OCc2nc3ccccc3n2C(F)F)c1 32788821 XTNWDVKZNVGNPM-UHFFFAOYSA-N 299.280 3.882 30 40 CHEB CSC(SC)=C1CC/C(=C\c2ccco2)C1=O 51329785 UJZDAQSESZQXSN-CMDGGOBGSA-N 266.387 3.964 30 40 CHEB O=C1CCCC2=C1[C@@H]1CCC[C@](NCc3ccccc3)(C1)O2 100360580 DROFMUVYDHRJJH-DNVCBOLYSA-N 297.398 3.700 30 40 CHEB COc1ccc(C)cc1N/C=C/C(=O)c1cccs1 409364260 WZKBIGIDQSCHHR-BQYQJAHWSA-N 273.357 3.874 30 40 CHEB C=CCOc1ccc(NC(=O)COc2ccc(C)cc2)cc1 8104281 SLLDIGZPUJLNSJ-UHFFFAOYSA-N 297.354 3.577 30 40 CHEB N#Cc1cccnc1Oc1ccc(Oc2ccccn2)cc1 12755596 HYGSUDFLNSFLRA-UHFFFAOYSA-N 289.294 3.933 30 40 CHEB C=CCOc1cccc(NC(=S)NC2CCCCC2)c1 63790970 ZXIICTDQSLCPRH-UHFFFAOYSA-N 290.432 3.871 30 40 CHEB N#Cc1ccccc1CO/N=C/c1c(F)cccc1Cl 408591223 JCAQBPAQRRBATH-DJKKODMXSA-N 288.709 3.901 30 40 CHEB CCCCCCCC(=O)Nc1nc(C)c(C(=O)OC)s1 97959878 OMACBPOBSRCLMJ-UHFFFAOYSA-N 298.408 3.537 30 40 CHEB C=CCCC(=O)NC[C@H](c1ccsc1)c1ccco1 667647557 FKQQMPIZUITMPE-CYBMUJFWSA-N 275.373 3.555 30 40 CHEB CCCCCC[C@@](C)(O)C#Cc1ccc(OC)c(F)c1 95632229 WMIPOTNYOUFIGF-QGZVFWFLSA-N 278.367 3.907 30 40 CHEB COc1ccccc1/N=C/C=C1OC(C)(C)C(C)(C)O1 15961409 PKYSJTPAHAVCTL-GZTJUZNOSA-N 275.348 3.843 30 40 CHEB N#Cc1cccc(CSc2nnc(-c3ccccc3)o2)c1 10218891 VHSQUPFBDLKOMP-UHFFFAOYSA-N 293.351 3.901 30 40 CHEB CCc1ccc(O)c(/N=C/c2ccc([N+](=O)[O-])cc2)c1 50579 MUSJKMNJOSFSQJ-MHWRWJLKSA-N 270.288 3.613 30 40 CHEB ON=C1C[C@@H](c2ccccc2)N[C@@H](c2ccccc2)C1 4963735 WCYGKEJTAGNKLH-CALCHBBNSA-N 266.344 3.683 30 40 CHEB CSc1ccc(C/N=C/c2ccccc2O)cc1 57411760 MXHQDJVWIBSYAW-LFIBNONCSA-N 257.358 3.733 30 40 CHEB C=CCn1c(SCCC#N)nnc1C1CCCCC1 58025887 AYUYYQQPIASFND-UHFFFAOYSA-N 276.409 3.518 30 40 CHEB N#CCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2579794 GFZFAQOKWZGMQL-UHFFFAOYSA-N 281.155 3.821 30 40 CHEB N#Cc1ccc(NC(=O)N2CCC[C@@H]2c2cccs2)cc1 12919156 BDUBCXMIMGCPAD-CQSZACIVSA-N 297.383 3.989 30 40 CHEB C=CCSCC(=O)N1CCC[C@H]1/C=C/c1ccccc1 96002290 SXDLXNCQHGQFLO-OFAQMXQXSA-N 287.428 3.610 30 40 CHEB CCn1cc(/C=C/C(=O)c2cc3ccccc3o2)cn1 71899329 AJWYGVAYJXMYHN-BQYQJAHWSA-N 266.300 3.545 30 40 CHEB CCN(CC)c1ccc(/C=N\N2CCCCCC2)cc1 31771095 DBJDUPSNGKBPPH-SDXDJHTJSA-N 273.424 3.743 30 40 CHEB C=CCOC(=O)c1ccc(-c2nc3ccccc3o2)cc1 73633983 NPHYGZPIIPZAJT-UHFFFAOYSA-N 279.295 3.838 30 40 CHEB COc1cc2sc(NN=C(C)C)nc2cc1Cl 216765251 YXMUXEAQFZJMLU-UHFFFAOYSA-N 269.757 3.766 30 40 CHEB CCCCOc1c(C)cc(Br)cc1C#N 225286999 ZOXUWKRSMSSVFQ-UHFFFAOYSA-N 268.154 3.808 30 40 CHEB O=C(/C=C/c1ccc(O)cc1)c1cc(Cl)ccc1O 5886205 KXLQQFWERKUYLC-XVNBXDOJSA-N 274.703 3.647 30 40 CHEB N#C[C@](CCc1ccccc1)(c1ccccc1)c1cnccn1 15769107 WORRCQSKDYSZCX-HXUWFJFHSA-N 299.377 3.919 30 40 CHEB Cc1cc2cc(NC(=O)c3cccc(C#N)c3)ccc2[nH]1 40072696 HVKNTFCDPKMGDO-UHFFFAOYSA-N 275.311 3.600 30 40 CHEB C=CCNC(=O)c1c(-n2c(C)ccc2C)sc(C)c1C 32727577 PQMRGOBDNHCPRW-UHFFFAOYSA-N 288.416 3.688 30 40 CHEB O=C(O/N=C/c1cccc(Cl)c1)c1cccnc1Cl 165186 JHKNGWWPLLGHNU-CAOOACKPSA-N 295.125 3.579 30 40 CHEB COc1ccc(/C=C\C(=O)c2ccc(F)cc2)cc1OC 5080804 MWFPOMHEKFNGLA-OQFOIZHKSA-N 286.302 3.739 30 40 CHEB COc1ccccc1/C=C/C(=O)c1ccc(OC)c(OC)c1 7744406 UXOJOHMXWHAWDK-CSKARUKUSA-N 298.338 3.609 30 40 CHEB CCOc1cccc(/C=N/NCc2ccccc2Cl)c1 8811710 UMJKVKOXAZZZHZ-WOJGMQOQSA-N 288.778 3.862 30 40 CHEB COc1cccc(/C(C)=N/N=C(\S)Nc2ccccc2)c1 11990346 BATGOKCRBFVQAG-LDADJPATSA-N 299.399 3.817 30 40 CHEB Oc1ccccc1/C=N/N=C/c1c(O)ccc2ccccc12 16919844 PHRNPTKIRJLLDZ-AYKLPDECSA-N 290.322 3.704 30 40 CHEB N#CCCN(CCc1ccccc1)C(=O)Nc1ccccc1 26895387 VOFNSSAAEICKFR-UHFFFAOYSA-N 293.370 3.677 30 40 CHEB CC/N=C1/S/C(=C/c2cccc(Cl)c2)C(=O)N1CC 35041843 SSNMXSNJPBBUHA-KDKDSYKCSA-N 294.807 3.652 30 40 CHEB COCCOc1cccc(/C=C/C(=O)c2cccs2)c1 59404713 KDYNWWIDOGCYKC-BQYQJAHWSA-N 288.368 3.669 30 40 CHEB CC(C)c1nc([C@@H](C)Nc2ncccc2C#N)cs1 95960921 DMJBANACWVFDKB-SNVBAGLBSA-N 272.377 3.706 30 40 CHEB CC(C)c1ccc(C(=O)/C=C(\O)c2ccncc2)cc1 103713014 WSQJOZHHRYIJQZ-BOPFTXTBSA-N 267.328 3.987 30 40 CHEB CCN(CC)[C@H](C#C[Si](C)(C)C)c1ccccc1 195887751 MTNURXPEBAVOQY-MRXNPFEDSA-N 259.469 3.950 30 40 CHEB C#Cc1cc(C(F)(F)F)nc2c(OCC)cccc12 685937353 QHANDRUUHVKKSO-UHFFFAOYSA-N 265.234 3.634 30 40 CHEB Cc1cccc(N/N=C(\C#N)C(=O)c2ccccc2Cl)c1 103743945 VOUZATVXFTWXSJ-HMMYKYKNSA-N 297.745 3.823 30 40 CHEB C=CCNCc1ccc(OCc2ccc(C)cc2)c(OC)c1 8550131 AVSJRUGAHBDAGT-UHFFFAOYSA-N 297.398 3.858 30 40 CHEB O=C1C=CC(=O)[C@H]2[C@H]1C21[C@H]2CCC[C@@H](C2)[C@@H]2CCC[C@@H]1C2 103852685 PYBOBQJWBSDTGJ-SZNCOTQGSA-N 284.399 3.553 30 40 CHEB O=C1O/C(=N\c2ccccc2Cl)c2ccccc21 100382426 HAEUQTCAKDDCQP-SSZFMOIBSA-N 257.676 3.589 30 40 CHEB CCc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1 12524818 XHBZWCHEMWXMHR-GZTJUZNOSA-N 264.332 3.571 30 40 CHEB CC(C)N(CC#C[C@]1(C)CCCC(C)(C)O1)C(C)C 6668122 VIRILIWJMAGPET-KRWDZBQOSA-N 265.441 3.846 30 40 CHEB CCOc1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cc1 4905430 HONBKKLZEYEWBP-UHFFFAOYSA-N 283.287 3.609 30 40 CHEB CC[C@@H]1CCCC/C1=N\Nc1ccc(C(=O)O)cc1 96001631 PFTLXNYDAPOZSP-HKOCCSETSA-N 260.337 3.753 30 40 CHEB Cc1ccc(N[C@H](C)C(=O)Nc2ccccc2C#N)cc1C 7222938 QKZFODFJVBWDNJ-CQSZACIVSA-N 293.370 3.614 30 40 CHEB COc1ccc(C(=O)/C=C(\C)Nc2ccc(O)cc2)cc1 32100321 ZBNFLYIMMRCQKP-VAWYXSNFSA-N 283.327 3.599 30 40 CHEB CCCCn1c(C#N)cc(N)c1Oc1ccccc1 225878561 SKJALZJLURKNSR-UHFFFAOYSA-N 255.321 3.534 30 40 CHEB CCCCCCCC(=O)Nc1ccc([N+](=O)[O-])cc1 95740368 FBNGMQQIKKKFHC-UHFFFAOYSA-N 264.325 3.894 30 40 CHEB CCCCCCCNCc1ccnn1[C@H](C)CC 256050041 CKLURRDUZXYRQC-CQSZACIVSA-N 251.418 3.914 30 40 CHEB Cc1ccsc1C=Nc1ccc(Br)cn1 253618421 BCECWVLJWWZHSU-UHFFFAOYSA-N 281.178 3.965 30 40 CHEB Cc1ccc(C#CCO[C@@H]2CCCCO2)cc1Cl 95631647 XCOPJKQFQDKURE-OAHLLOKOSA-N 264.752 3.543 30 40 CHEB N#C[C@@H](C(=O)c1ccc(F)c(F)c1)c1nc2ccccc2o1 54734712 MQDQMJXTQXHJSX-JTQLQIEISA-N 298.248 3.596 30 40 CHEB Cc1ccc(/C=C\C(=O)c2cc(F)ccc2O)cc1 33374249 YGHOPZJDQCVZTO-VURMDHGXSA-N 256.276 3.736 30 40 CHEB CN(C)/C(=C/C=[N+](C)C)c1ccc(-c2ccccc2)cc1 8203352 CGZXBKHZOVPNHC-UHFFFAOYSA-N 279.407 3.599 30 40 CHEB C=C(C)COc1ccc(/C=C/C(=O)OCCCC)cc1 1695536 WILFGFPSIZMKEF-DHZHZOJOSA-N 274.360 3.998 30 40 CHEB N#Cc1ccc(NC(=O)N2CCC[C@H]2c2ccsc2)cc1 40527924 LQROIAOCFBYZNY-HNNXBMFYSA-N 297.383 3.989 30 40 CHEB C[C@@H](CC#N)N(C)C(=O)C[C@H]1C[C@@H](C)CC(C)(C)C1 78420093 UWFCBRYSHBYQKH-HZSPNIEDSA-N 264.413 3.599 30 40 CHEB Cc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)s1 7008915 YQTBZQOZKLECJT-REZTVBANSA-N 285.294 3.916 30 40 CHEB Oc1ccc(Cl)cc1/C=N/Cc1ccccc1F 5289271 SCNUNIOKLRYHTR-RQZCQDPDSA-N 263.699 3.804 30 40 CHEB Cc1ccc(/N=C\c2ccc(N3CCOCC3)cc2)c(C)c1 409089673 OQODCGXYJJQUHY-ZHZULCJRSA-N 294.398 3.891 30 40 CHEB CC(C)COc1c(Cl)cc(/C=N/O)cc1Cl 409052762 AHCWNNFLNHAPNP-LHHJGKSTSA-N 262.136 3.836 30 40 CHEB Cc1cc(N2CCOCC2)ccc1/C=N/c1ccccc1 409073264 LQVROMSFHGDNRB-XMHGGMMESA-N 280.371 3.582 30 40 CHEB COc1cccc(/C=N/C23CC4CC(CC(C4)C2)C3)c1O 75278847 DCHOFRMJAYJQQC-YBFXNURJSA-N 285.387 3.789 30 40 CHEB C[C@@H](NC(=O)CC#N)c1ccccc1Oc1ccccc1 195567361 CHFUOFHSIHOSLD-CYBMUJFWSA-N 280.327 3.570 30 40 CHEB C=C(C)CN(CC)c1ccc(Br)c(F)c1 95915909 CDESHCRJIVPBOM-UHFFFAOYSA-N 272.161 3.991 30 40 CHEB N#Cc1c(/N=C/c2cccc(O)c2)sc2c1CCCC2 323862 SDBMFLSVHJDEEE-VCHYOVAHSA-N 282.368 3.955 30 40 CHEB N#C[C@@H]1c2ccccc2C=CN1C(=O)CCc1ccccc1 5900056 KKAJEELYXYAAKV-GOSISDBHSA-N 288.350 3.697 30 40 CHEB CCCCCCCCC(=O)NCCOc1ccccc1 8691169 NVIKMTLUFJKIIR-UHFFFAOYSA-N 277.408 3.932 30 40 CHEB C=CCOc1ccc(C(=O)Nc2c(F)cccc2F)cc1 8480765 HXNGKIIRAUIVJY-UHFFFAOYSA-N 289.281 3.782 30 40 CHEB CCc1ccc(CCC(=O)N(C)c2cccc(C#N)c2)cc1 58008731 CSQBYYIUWKAPHW-UHFFFAOYSA-N 292.382 3.716 30 40 CHEB N#Cc1ccccc1C(=O)c1cccc(Br)c1 2567540 XFWDUJFMWPGAHQ-UHFFFAOYSA-N 286.128 3.552 30 40 CHEB CC(C)=NOc1nc(-c2ccccc2)c(C)c(C#N)c1C#N 66091814 QASKMADHAHWHTN-UHFFFAOYSA-N 290.326 3.575 30 40 CHEB C=CCNC(=O)N(Cc1ccccc1)[C@@H](C)c1ccccn1 72270472 KHFKFHRAMIOVRC-HNNXBMFYSA-N 295.386 3.540 30 40 CHEB CCCCCCCCc1ccc(OCCOCCO)cc1 77311970 NMTRTIUWHYPKTQ-UHFFFAOYSA-N 294.435 3.977 30 40 CHEB in-vitro CN(C)c1ccc(/C=N\Nc2nc3ccccc3s2)cc1 31904357 OQMDXWUNOLJWGZ-BOPFTXTBSA-N 296.399 3.808 30 40 CHEB CC[C@H](C)C[C@@](C)(O)C#Cc1cccc(Cl)c1 95631767 FVPPLEHOTLMUSG-WFASDCNBSA-N 250.769 3.879 30 40 CHEB N#CCc1ccc(NC(=O)C2C3CC4CC(C3)CC2C4)cc1 24978286 ZZCGCNXMVXWZEG-UHFFFAOYSA-N 294.398 3.763 30 40 CHEB O/N=C1\CCC=CCC[C@@H]1N1CCCc2ccccc21 18127805 STDGYDUACZLNIR-NPQDKBQUSA-N 270.376 3.768 30 40 CHEB Cc1cc(C=C2C(=O)CC(C)(C)CC2=O)c(C)n1C1CC1 3192722 OAEVNYWKDBXIHN-UHFFFAOYSA-N 285.387 3.781 30 40 CHEB N#Cc1c(Cl)nc(C(F)(F)F)c2c1CCCC2 62720740 WITAEXLKRPNUIL-UHFFFAOYSA-N 260.646 3.504 30 40 CHEB N#C[C@@H](Nc1ccc(C(F)(F)F)cc1)c1ccco1 4054486 OXTPMZKCTOCRSV-LLVKDONJSA-N 266.222 3.975 30 40 CHEB N#Cc1cc(N)ncc1-c1ccc(Cl)cc1Cl 39140257 WDAWPDNMJLTXTM-UHFFFAOYSA-N 264.115 3.509 30 40 CHEB O=C(/C=C/c1ccccc1C(F)(F)F)c1cccnc1 16406292 AOOPSEWBGXSMSZ-BQYQJAHWSA-N 277.245 3.997 30 40 CHEB C=CCCCOc1ccc(Br)cc1F 303690012 PGSNQDWDPYPHHW-UHFFFAOYSA-N 259.118 3.933 30 40 CHEB COc1ccc(Nc2ccc(C#N)cc2N)cc1Cl 35674472 QMFKLUCKNNMJEY-UHFFFAOYSA-N 273.723 3.546 30 40 CHEB CC(C)=CC(=O)c1ccc(Br)c(F)c1 169163282 MLPYYUHHYYYQPC-UHFFFAOYSA-N 257.102 3.737 30 40 CHEB CC(=O)ONc1ccc(C(C)(C)C)cc1Br 345879 AEFLHJAZYMQSMC-UHFFFAOYSA-N 286.169 3.637 30 40 CHEB N#Cc1c(NC(=O)CCc2ccccc2)sc2c1CCC2 4078610 VXZXWDNETLNPBU-UHFFFAOYSA-N 296.395 3.680 30 40 CHEB O=C(N=C(c1ccccc1)c1ccccc1)c1ccco1 5899483 PLCSUUOLICWUIR-UHFFFAOYSA-N 275.307 3.957 30 40 CHEB Cc1cn2c(/C=C/C(=O)c3cccc(O)c3)c(C)nc2s1 9466547 KPPXEVVZSWAYLZ-VOTSOKGWSA-N 298.367 3.614 30 40 CHEB COc1cc(C#N)ccc1OC(=O)C[C@@H](C)c1ccccc1 15988260 MGNFYSIMPJYRRV-CYBMUJFWSA-N 295.338 3.666 30 40 CHEB COc1ccc(-c2cc(C(C)(C)C)nc(N)c2C#N)cc1 16322989 WSUBPIADHWVYGZ-UHFFFAOYSA-N 281.359 3.509 30 40 CHEB CCC[C@@H](C#N)NC(=O)/C=C/c1c(CC)oc2ccccc12 58165809 VSJNANLMWQNXHB-NHAQELONSA-N 296.370 3.817 30 40 CHEB C#CCC1(C(=O)Nc2cc(Cl)c(N)c(Cl)c2)CCC1 95444746 WJPDGZXIEOHOAW-UHFFFAOYSA-N 297.185 3.708 30 40 CHEB CC(C)(C#N)CC[S@@](=O)Cc1cccc(Cl)c1 123440501 XIPWDICOPZKXFB-KRWDZBQOSA-N 269.797 3.529 30 40 CHEB Cc1cc(C)c(C(=O)Nc2ccc(CC#N)cc2)cc1C 225641173 ZTHLVHMZDBIWFB-UHFFFAOYSA-N 278.355 3.930 30 40 CHEB Cc1cccc(/N=C\c2ccc(N3CCOCC3)cc2)c1 409103152 BCYWCTXSCADQSD-RGEXLXHISA-N 280.371 3.582 30 40 CHEB C/C=C(/CC)[C@H](C)C1=C(O)C(=O)c2ccccc2C1=O 104120899 LNUNROVIWVNASP-ZQJWYQMXSA-N 270.328 3.870 30 40 CHEB Cc1ccc(-c2csc3ncnc(OCC#N)c23)cc1 3578164 QVLMEFWFWFCDED-UHFFFAOYSA-N 281.340 3.569 30 40 CHEB Cc1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)c(Cl)c1 306377319 MTOLYKCXWCBION-UHFFFAOYSA-N 286.995 3.601 30 40 CHEB N#Cc1ccccc1COC(=O)c1ccc(Cl)cc1 7004956 JGYJKGCGEDJTNO-UHFFFAOYSA-N 271.703 3.569 30 40 CHEB Cc1cccc(C2=CCN(C[C@@H](C#N)CCC#N)CC2)c1 92821825 DBTKCDGUOATRRV-MRXNPFEDSA-N 279.387 3.528 30 40 CHEB Cc1ccc(/N=C/c2cc3ccccc3[nH]c2=O)cc1C 17196518 OQPBKROUVRSCOS-YBFXNURJSA-N 276.339 3.896 30 40 CHEB CC(=O)c1ccc(N/C(C)=C/C(=O)c2ccc(C)o2)cc1 409359798 NQAUBFVXYYOSGR-ZHACJKMWSA-N 283.327 3.989 30 40 CHEB CCn1c(C)cc(/C=N/c2ccc(C(=O)O)cc2)c1C 409104637 GIFMGRHJTDYXDY-LICLKQGHSA-N 270.332 3.574 30 40 CHEB O=C1ON=C(c2ccccc2)/C1=C\C=C\c1ccccc1 445928 CBJRQTXYKQLWTN-NJKRNUQASA-N 275.307 3.587 30 40 CHEB C=CCc1ccccc1NS(=O)(=O)c1ccc(C)cc1 5392733 BZOPPVBGWHYSQN-UHFFFAOYSA-N 287.384 3.524 30 40 CHEB CC1(C)[C@H]2CCC(=O)C=C2CC[C@@H]1[C@H]1C=CC(=O)CC1 17313419 CLCQBWOMWTYTPG-VUCTXSBTSA-N 272.388 3.863 30 40 CHEB Cc1ccsc1/C=C/C(=O)c1ccc([N+](=O)[O-])cc1 6338596 LTQMIWDEULYTRA-VOTSOKGWSA-N 273.313 3.861 30 40 CHEB N#Cc1ccc(Nc2cccc(Cl)c2)c([N+](=O)[O-])c1 12761872 ZKMOVHOBSKWGOP-UHFFFAOYSA-N 273.679 3.863 30 40 CHEB C/C(=N\Nc1nc2ccccc2s1)c1ccc(O)cc1 4474898 MSOOMDMMNLZNFZ-LICLKQGHSA-N 283.356 3.838 30 40 CHEB COc1cc(/C=N/c2ccc(C)c(C)c2)ccc1O 62634 DZERVNWKZUFQDJ-LICLKQGHSA-N 255.317 3.768 30 40 CHEB CCOc1ccc(/C=N/c2cccc(C#N)c2)cc1 54627 YASXJJMSHJKBFZ-LDADJPATSA-N 250.301 3.708 30 40 CHEB N#Cc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1 297387 WSSONWRPMGRGPD-RQZCQDPDSA-N 285.690 3.870 30 40 CHEB COc1cc2[nH]c(C)c(C)c2cc1N/C(C)=C/C(C)=O 1421757 WNTZRPZITUYCOY-RMKNXTFCSA-N 272.348 3.698 30 40 CHEB COc1ccc(C#N)c(SCc2ccccc2)c1 3672449 XKORWKDFERVRPZ-UHFFFAOYSA-N 255.342 3.859 30 40 CHEB C/C(=N\OCC(=O)Nc1c(C)cccc1C)c1ccccc1 5603863 ANPHKXTXQCEYCS-HMMYKYKNSA-N 296.370 3.683 30 40 CHEB N#Cc1ccc(/C=C/C(=O)c2ccc3c(c2)CCC3)cc1 7717404 CPTLLCHFVDHAHU-DHZHZOJOSA-N 273.335 3.943 30 40 CHEB Cc1ccc(C(=O)/C=C/c2c(C)nc3sc(C)cn23)o1 12556469 VEDIVLPACCEESG-AATRIKPKSA-N 286.356 3.810 30 40 CHEB CC(C)(C)C(=O)/C=C(\O)C(F)(F)C(F)(F)C(F)(F)F 101147854 DCPYXGMLIRLWSP-XQRVVYSFSA-N 296.182 3.876 30 40 CHEB Cc1cc(/C=N/c2ccc(C#N)cc2)cc(C)c1O 106317805 MBZLKGVWVKPXEQ-VCHYOVAHSA-N 250.301 3.631 30 40 CHEB NC(=O)c1cccc(/N=C/c2ccc3ccccc3c2)c1 65604 FVXMJXCDVCGQIV-UDWIEESQSA-N 274.323 3.689 30 40 CHEB CO[C@@]1(C)C(C)(C)[C@@H](c2ccc(Cl)cc2)C1(C#N)C#N 340746 FNOZGXLMDPALNO-HIFRSBDPSA-N 288.778 3.902 30 40 CHEB CC(C)(C)NN=C(c1ccccc1)c1ccccc1 1615136 TXZUFXUZNNOHMQ-UHFFFAOYSA-N 252.361 3.827 30 40 CHEB C=CCSc1nnc(Nc2ccc(C)cc2)s1 6831801 QCXRGSCONVXCKQ-UHFFFAOYSA-N 263.391 3.868 30 40 CHEB COc1ccc(/N=C/c2c[nH]c3ccccc23)c([N+](=O)[O-])c1 8207741 NEFSTQISYYRSFR-VCHYOVAHSA-N 295.298 3.835 30 40 CHEB CC(=O)[C@@H]1C(=O)C=C(c2ccco2)C[C@@H]1c1ccccc1 19848016 DJZZJABZXHWXKR-QAPCUYQASA-N 280.323 3.625 30 40 CHEB N#Cc1ccc(C(=O)Nc2nc(-c3ccco3)cs2)cc1 40111382 BXDBQAWCLWWFRA-UHFFFAOYSA-N 295.323 3.527 30 40 CHEB N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2ccsc2)c1 44936996 KXAVJSDVHQGPIX-OAHLLOKOSA-N 297.383 3.989 30 40 CHEB CCCC[C@@H](CC)[C@H](O)C#Cc1cc(OC)ccc1OC 95632951 ZTQQMCPUCMDBNK-RHSMWYFYSA-N 290.403 3.633 30 40 CHEB N#Cc1ccc(CSc2nccc(C(F)(F)F)n2)cc1 41895865 TYIMPKUSZUMTJZ-UHFFFAOYSA-N 295.289 3.659 30 40 CHEB C[C@H]1CCC[C@H](C)N1/N=C/c1ccccc1Cl 4551621 SGUIEVJNEOBDHX-ATARQRRYSA-N 250.773 3.937 30 40 CHEB O=[N+]([O-])c1cc(/C=N/O)ccc1Oc1ccc(Cl)cc1 100468215 YLNZFESKUMZQTK-OVCLIPMQSA-N 292.678 3.849 30 40 CHEB COc1cc(/C=N/c2cccc(Cl)c2)ccc1O 100298364 VDWUASPACMCGHQ-CXUHLZMHSA-N 261.708 3.805 30 40 CHEB CCCCCCCCNCc1cnc(NC(C)C)nc1 103596432 YAJRPLFQQCKJID-UHFFFAOYSA-N 278.444 3.747 30 40 CHEB CC(C)(C)O/N=C(/c1ccc(C2CC2)nc1)C1CC1 4089729 XIMFDUBOBZOZJT-OBGWFSINSA-N 258.365 3.888 30 40 CHEB Nc1ccccc1/N=C/c1cc(Cl)ccc1[N+](=O)[O-] 16930457 KOHQJBPNMZRMEJ-LZYBPNLTSA-N 275.695 3.581 30 40 CHEB C=CCNc1nc(-c2ccc(F)cc2F)c(C)s1 14102660 UKNMSWJFYQUHRB-UHFFFAOYSA-N 266.316 3.995 30 40 CHEB Cc1noc2c1[C@H](c1ccccc1F)C1=C(CCCC1=O)N2 13721589 FQUHTHHGYGNTJO-HNNXBMFYSA-N 298.317 3.687 30 40 CHEB CN(C)[C@@H](CNc1ccc(C#N)c(Cl)c1)c1ccccc1 78601946 GQJUXTYVYUHLRX-KRWDZBQOSA-N 299.805 3.926 30 40 CHEB CC(=N\c1ccc(C)cc1)/C(=N\O)C(=O)Nc1ccccc1 45920350 ITFNOSUDYNTIBX-FQLPPTMUSA-N 295.342 3.556 30 40 CHEB CN/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C 12693534 SBVFQTNRIXLYNI-WPFVQDQMSA-N 298.430 3.824 30 40 CHEB Clc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1 13659414 VNPZBFQBRDXABT-CXUHLZMHSA-N 270.723 3.662 30 40 CHEB CSc1nc(NC(C)(C)C)c(C#N)c(-c2ccccc2)n1 19820800 UHQUIDKYXRKKST-UHFFFAOYSA-N 298.415 3.948 30 40 CHEB CN1/C(=C\C(=O)c2ccco2)Sc2ccccc21 100290536 QFMMCZYCLQDQGW-NTEUORMPSA-N 257.314 3.546 30 40 CHEB CCCCCCCNCc1cc(OC)c(OC)cc1OC 102565746 CSXNEZRPHBAGQS-UHFFFAOYSA-N 295.423 3.772 30 40 CHEB O=C(c1ccccc1)[C@H]1O[C@@H]1c1ccc(Cl)cc1 1389316 QZHVIBAUHZWGCS-HUUCEWRRSA-N 258.704 3.663 30 40 CHEB Fc1cccc(/N=C/c2ccc(N3CCCC3)o2)c1 59138493 HFQHTKXJZAMYAI-GZTJUZNOSA-N 258.296 3.770 30 40 CHEB Cc1cc(Cl)c2c(c1)C(=N\O)/C(=C/c1ccco1)O2 104311984 RKXBYZLTAYVGCO-XJARGUHHSA-N 275.691 3.853 30 40 CHEB CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1 4539019 RFEBZPOCGLTDQH-MDWZMJQESA-N 252.313 3.981 30 40 CHEB C/C(=N\Nc1nc2ccccc2o1)c1ccccc1 16737596 XJUBEKUCHDPMEX-GZTJUZNOSA-N 251.289 3.664 30 40 CHEB COc1ccc(C(=O)/C=C\c2cccc(OC)c2)cc1 33410631 AQAKRWFRWHZVCZ-WDZFZDKYSA-N 268.312 3.600 30 40 CHEB CC(=O)[C@@]12CCC(c3ccccc3)(c3ccccc3)C[C@@H]1O2 4265069 KANHWMKWCUYZAK-ICSRJNTNSA-N 292.378 3.883 30 40 CHEB biogenic C=CCNc1nc(N2CCCCCC2)c2ccccc2n1 41149500 OHLFKRGFZIFFAC-UHFFFAOYSA-N 282.391 3.608 30 40 CHEB CC(=O)N(C)c1ccc(/N=C/c2ccc(C)s2)cc1 96254679 RUIUEKQMMMZWBJ-MHWRWJLKSA-N 272.373 3.790 30 40 CHEB N#Cc1ncc(C(F)(F)F)cc1NCc1ccccc1 95829749 FDKPQWWEOHYLSZ-UHFFFAOYSA-N 277.249 3.584 30 40 CHEB COc1ccc(/N=C2/C(=O)N(C(C)C)c3ccccc32)cc1 100346743 PFIQIOVKWDZUNV-HTXNQAPBSA-N 294.354 3.571 30 40 CHEB Cc1ccc2c(CC(=O)Nc3sccc3C#N)coc2c1 14626496 AYXZYNNDDHFRHH-UHFFFAOYSA-N 296.351 3.856 30 40 CHEB Cc1nc(C#N)c(NCCc2cccc3ccccc23)o1 526052235 HUDARBOFRWQBKN-UHFFFAOYSA-N 277.327 3.663 30 40 CHEB O=C(/C=C/c1ccc(Cl)cc1)[C@@]12CCCC[C@H]1O2 100019801 DZUGPBOOSZGKFQ-SIEMXDPISA-N 262.736 3.634 30 40 CHEB C/N=C(/Nc1ccc(OC)c2ccccc12)SC 16981473 VFGSIURCNRGKRB-UHFFFAOYSA-N 260.362 3.609 30 40 CHEB COc1ccc([C@H]2O[C@@]23CCCc2ccccc2C3=O)cc1 163837 KYGUEYJZWFNSCG-RTBURBONSA-N 294.350 3.725 30 40 CHEB CO/N=C/c1cn(Cc2ccccc2)nc1-c1ccccc1 17696820 JQQMWQPRKDHRII-XDHOZWIPSA-N 291.354 3.579 30 40 CHEB N#Cc1ccccc1CNc1ccc(Cl)cc1F 40007936 WEIYYBCNWIZESE-UHFFFAOYSA-N 260.699 3.963 30 40 CHEB N#CCCCCCCC(=O)c1ccc(Cl)nc1 2392730 OBHXAROWGWBBSM-UHFFFAOYSA-N 250.729 3.782 30 40 CHEB CSc1nc2c(c(CC(C)C)c1C#N)CCCC2 4734477 QUMSUGYCMBMBNW-UHFFFAOYSA-N 260.406 3.752 30 40 CHEB C=CCOc1ccccc1/C=C/c1onc(C)c1[N+](=O)[O-] 33604079 OVGWEKAUUXDULV-CMDGGOBGSA-N 286.287 3.626 30 40 CHEB N#Cc1nnc2ccccc2c1SC1CCCC1 71920614 LCMMLVPBBBHEJS-UHFFFAOYSA-N 255.346 3.536 30 40 CHEB COc1ccc(C(=O)Nc2cc(C#N)ccc2SC)cc1 1383051 HJDDVGXCUUDYFP-UHFFFAOYSA-N 298.367 3.541 30 40 CHEB C=C(Br)CCCc1ccc(OC)cc1 45028331 OJGVMPSFKRKZBV-UHFFFAOYSA-N 255.155 3.927 30 40 CHEB N#Cc1ccc(C(=O)/C=C/c2c(F)cccc2F)cc1 14198456 IFUBKQIEBMBHHV-CMDGGOBGSA-N 269.250 3.733 30 40 CHEB CCc1ccc(/N=C/c2ccc(O[C@@H](C)C(=O)O)cc2)cc1 408858489 PKMRQBIOURKBMD-HCZVKUGISA-N 297.354 3.852 30 40 CHEB Clc1ccc(N/N=C/c2ccc3c(c2)OCCO3)cc1 5158619 PLUZNAAOFFMJSM-LICLKQGHSA-N 288.734 3.557 30 40 CHEB O=C(/C=C/c1cccc2c1OCO2)c1ccc(F)c(F)c1 40139757 RUHDBQNXRHHBBW-FNORWQNLSA-N 288.249 3.590 30 40 CHEB [O-]/[N+](=C/c1ccc(C(F)(F)F)cc1)c1ccccc1 31830156 TXCXITSIYDZTLL-VCHYOVAHSA-N 265.234 3.966 30 40 CHEB CCc1c(C(=O)/C=C/c2cnn(C)c2)oc2ccc(C)cc12 32888143 JCBITWAAWVHMDD-VOTSOKGWSA-N 294.354 3.933 30 40 CHEB N#CC(C#N)[C@@H](CC(=O)c1ccccc1)c1ccccc1 79917 UJNRFMIPHRZNRJ-KRWDZBQOSA-N 274.323 3.707 30 40 CHEB N#Cc1cccnc1Oc1ccc(Br)c(F)c1 75914741 KJUPBXPMFVZZMA-UHFFFAOYSA-N 293.095 3.647 30 40 CHEB CCCCCCOC(=O)[C@@H]1O[C@@]1(CC)c1ccccc1 1733578 NCYDXVVJPAJGLW-RDJZCZTQSA-N 276.376 3.814 30 40 CHEB N#Cc1cccc(CN2CCC[C@@H]2Cc2ccccc2)c1F 95454769 LLKBEWZZDLJMJP-GOSISDBHSA-N 294.373 3.904 30 40 CHEB C=CCN(CC=C)Cc1c(C)nc2c(C)cccc2c1O 8714595 DUKZBMAPDUEDOD-UHFFFAOYSA-N 282.387 3.731 30 40 CHEB C#CC[C@@H](C)OC(=O)c1nc(C)sc1-c1ccccc1 95997426 OGLVNIVNOSBVGS-LLVKDONJSA-N 285.368 3.687 30 40 CHEB C=C(Br)CN[C@H](CCC#N)c1ccccc1 95986031 HSVNCFLMEGDSBE-CYBMUJFWSA-N 279.181 3.530 30 40 CHEB CCOc1ccccc1N/C=C1/CCC[C@H](C)C1=O 409182577 MZFYNTSYSJRFLF-KLDSGFLGSA-N 259.349 3.770 30 40 CHEB CCc1ccc2c(c1)N[C@@]1(C=C(C)OC(C)=C1C(C)=O)O2 40546422 CRBUPUVDHQBDMB-KRWDZBQOSA-N 285.343 3.547 30 40 CHEB N#CCCN(C(=O)Nc1ccccc1F)C1CCCCC1 16450348 NSVSFZVNHSWMLX-UHFFFAOYSA-N 289.354 3.906 30 40 CHEB CC[C@@H]1CCc2nc(S)c(C#N)c(C(F)(F)F)c2C1 804195 ZCTSQRJAZRMBPY-SSDOTTSWSA-N 286.322 3.776 30 40 CHEB Cc1ccc(/N=C/c2ccc([N+](=O)[O-])s2)cc1[N+](=O)[O-] 2895078 PEMCMVVFFGNBJE-NTUHNPAUSA-N 291.288 3.624 30 40 CHEB C=CCn1c(C)c(C(C)=O)s/c1=N\c1ccc(C)cc1 4614632 ACFIQJHDCCELDG-MSUUIHNZSA-N 286.400 3.787 30 40 CHEB COC(=O)c1ccc(/C=N/Nc2ccc(Cl)cc2)cc1 5158954 DQEZVPFTVQFARY-LICLKQGHSA-N 288.734 3.573 30 40 CHEB O=C(/C=C/Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccco1 5997380 LBKNHEKNXXZNHI-AATRIKPKSA-N 292.678 3.650 30 40 CHEB C=CCOc1ccc([C@@H]2CC(=O)Nc3ccsc32)cc1 12363612 JGIFVNZRYLZQRN-ZDUSSCGKSA-N 285.368 3.787 30 40 CHEB Cc1cc([C@@H](C)NC(=O)c2cccc(C#N)c2)c(C)s1 40074257 RQBWDAYMXGSXNX-LLVKDONJSA-N 284.384 3.728 30 40 CHEB CCCCCCC[C@H]1NCCc2cc(O)c(O)cc21 100986627 SBEYAUFDMAKEHR-CQSZACIVSA-N 263.381 3.645 30 40 CHEB COc1ccc(/C=N/c2ccc3nc(C)[nH]c3c2)cc1 103615872 MSMWQQXIWGOISU-LICLKQGHSA-N 265.316 3.631 30 40 CHEB N#CC(F)(F)c1nc2ccccc2n1C1CCCC1 242592336 OQDHOSBPZHFJSU-UHFFFAOYSA-N 261.275 3.767 30 40 CHEB C#C[C@]1(C)CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21O 252516629 VKHFGXZPLZDTIU-USYVTKNRSA-N 296.410 3.613 30 40 CHEB N#CCOc1ccc(/C=C2\Sc3ccccc3C2=O)cc1 408985349 LMUUSTHZMYKJPY-WJDWOHSUSA-N 293.347 3.918 30 40 CHEB C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N1CCc3ccccc3C1)C2 2095262 IHEQNYJMYBZQDG-PXNSSMCTSA-N 295.426 3.954 30 40 CHEB CCC1CCC(N(C)C(=O)Nc2ccc(C#N)cc2)CC1 58405942 QJAHJYGOPNFWLV-UHFFFAOYSA-N 285.391 3.991 30 40 CHEB COc1cc(C#N)cc(Cl)c1OCc1ccccc1C#N 8944844 IYXIOYBEXRZKFF-UHFFFAOYSA-N 298.729 3.671 30 40 CHEB O=C1C=C(Nc2cccc(O)c2)C[C@@H](c2ccccc2)C1 408751388 KMYVBOXURKZHMB-CQSZACIVSA-N 279.339 3.835 30 40 CHEB CCCCCCCC[P@@](=O)(N1C[C@@H]1C)N1C[C@H]1C 301054419 JOJPJHSSWJIGMY-OVZGVZAJSA-N 272.373 3.948 30 40 CHEB CCOc1ccc(/C=N/Nc2ccccc2)c(OCC)c1 38823973 JMQLCQSQZPWIJC-QGOAFFKASA-N 284.359 3.930 30 40 CHEB CCN(CC)c1ccc(/C=N/c2ccc3c(c2)OCO3)o1 408909193 FNCQNVDFEMDHLR-LICLKQGHSA-N 286.331 3.605 30 40 CHEB CCOc1cc2c(cc1/C=N\c1ccccc1OC)OCO2 409095407 BASNCTVFAFJIMR-ZDLGFXPLSA-N 299.326 3.573 30 40 CHEB O=[N+]([O-])c1ccc(Cl)c(/C=N/c2ccccc2O)c1 46297 BBTQEUFQFVMZBQ-OVCLIPMQSA-N 276.679 3.704 30 40 CHEB CC[C@]1(C)C[C@](CC#N)(c2ccc(F)cc2)CCO1 171709 FBGYDEXBNJZDHN-HZPDHXFCSA-N 261.340 3.956 30 40 CHEB O=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)o1 2131660 QMQPMNLTXZMAHI-AWNIVKPZSA-N 295.638 3.500 30 40 CHEB C/C(=N\Nc1nc(C)cs1)c1ccc(Cl)cc1 4590774 YOIFLPQBMXPFNP-OQLLNIDSSA-N 265.769 3.941 30 40 CHEB N#Cc1cc(-c2ccc(F)c(C(F)(F)F)c2)ccn1 117579641 REFSQKIWWHCQII-UHFFFAOYSA-N 266.197 3.778 30 40 CHEB CCc1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cc1 4905802 RBWBTBAIKIWBFK-UHFFFAOYSA-N 267.288 3.772 30 40 CHEB N#Cc1ccc(CNc2ccc(SCCCO)cc2)cc1 89787912 VETZCUYKZYIMBO-UHFFFAOYSA-N 298.411 3.645 30 40 CHEB C#CCOc1cccc(CNc2ccc(C)cc2C)c1 409120273 WBWKILWTRYGUPP-UHFFFAOYSA-N 265.356 3.928 30 40 CHEB Cc1cccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1 71977176 SAPIMDPGKVFYJX-FNORWQNLSA-N 266.296 3.620 30 40 CHEB CC(C)CCc1c(N)cc(C#N)n1Cc1ccccc1 225853879 IMWWMGFHMYGOPA-UHFFFAOYSA-N 267.376 3.579 30 40 CHEB CN(C)c1ccc(/C=C/C(=O)c2ccccc2)s1 96346802 MRFHFJXOZQDRSS-CSKARUKUSA-N 257.358 3.710 30 40 CHEB CCOC(=O)C(Cl)=NNc1ccc(C(C)(C)C)cc1 256080896 IBJFFXBTMRQSCP-UHFFFAOYSA-N 282.771 3.511 30 40 CHEB C=CCn1cc2c3c(cccc31)[C@H]1C[C@@H](C)CN(C)[C@H]1C2 5392914 HWYDWBITVCBTOG-QBIMZIAESA-N 280.415 3.807 30 40 CHEB CCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 14708427 NJMQENFOGOPOEK-VOTSOKGWSA-N 262.349 3.649 30 40 CHEB biogenic,in-vitro N#Cc1c(=O)c2sc3cc(F)ccc3c2n2ccccc12 1270226 HTUANXVBYVQOKU-UHFFFAOYSA-N 294.310 3.678 30 40 CHEB O=C(/C=C/Nc1ccc(Br)cc1)C(F)(F)F 2386448 VBODWDWEPNVSJO-AATRIKPKSA-N 294.070 3.506 30 40 CHEB CC(=O)Nc1ccc([C@H](C#N)c2ccccc2)c(Cl)c1 6262381 JCMYVRFQUCIIGI-OAHLLOKOSA-N 284.746 3.954 30 40 CHEB Cc1ccsc1/C=C/C(=O)c1ccc2c(c1)OCCO2 7745399 LFPUVXVIMJTZPI-HWKANZROSA-N 286.352 3.724 30 40 CHEB C/C(=N/Nc1cc(C)c2ccccc2n1)c1ccccn1 17127129 CVDUGZRMCGEUJY-MOSHPQCFSA-N 276.343 3.774 30 40 CHEB C=CCSCC(=O)N(C)Cc1cccc2ccccc12 44484477 XAZSBDPVSLUWCN-UHFFFAOYSA-N 285.412 3.717 30 40 CHEB Cc1c(F)cccc1N/C=C/C(=O)c1ccc2c(c1)OCO2 44842862 MKPPSZVKQZCZAR-BQYQJAHWSA-N 299.301 3.671 30 40 CHEB CCCN(CC#Cc1ccc(Cl)c(F)c1)CCC 95633395 ZQAKMIOWROCGLZ-UHFFFAOYSA-N 267.775 3.953 30 40 CHEB Oc1c(/C=N\Cc2cccnc2)ccc2ccccc12 100248551 CJYMMLMUGXGVRJ-UNOMPAQXSA-N 262.312 3.560 30 40 CHEB O=C1/C(=C\Nc2ccccc2)Sc2ccccc21 100435980 SUEHJOACODGULB-GXDHUFHOSA-N 253.326 3.929 30 40 CHEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1[C@H]1O[C@@H]1C2=O 119351262 JORKPPZTZOSXIM-FGZQXIRQSA-N 288.431 3.976 30 40 CHEB CC[C@@H](C)n1nc(Cc2ccccc2Cl)c(C#N)c1N 225832985 VJNSRWPNESNESC-SNVBAGLBSA-N 288.782 3.552 30 40 CHEB Cc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2F)s1 95741 RJCVNEHVZDDAKR-VGOFMYFVSA-N 264.281 3.854 30 40 CHEB CN(CC[C@H](C#N)c1ccccc1)Cc1ccccc1 6375370 NTBFCNMJKKSDQW-GOSISDBHSA-N 264.372 3.816 30 40 CHEB C/C(=N/c1ccccc1)N(CCN(C)C)Cc1ccccc1 17300282 ODXRQPYPMUXRRH-JZJYNLBNSA-N 295.430 3.800 30 40 CHEB N#Cc1ccc(OCc2csc(-c3ccco3)n2)cc1 25455662 SDCPODURWGMFEJ-UHFFFAOYSA-N 282.324 3.854 30 40 CHEB CS/C(=N\C=[N+](C)C)N(c1ccccc1)c1ccccc1 59608315 CJNOIEQQIBMEOM-UHFFFAOYSA-N 298.435 3.844 30 40 CHEB C=CCOC(=O)c1ccc2nc(-c3ccncc3)sc2c1 73635274 HZYAGPRIAJLAOO-UHFFFAOYSA-N 296.351 3.701 30 40 CHEB CC1(C)Oc2ccccc2[C@H]2O[C@@](C)(C#N)CC[C@H]21 2090291 OCCKPAXCEIDZSF-XNRPHZJLSA-N 257.333 3.608 30 40 CHEB biogenic CCCCCc1cnc(-c2ccc(C#N)cc2)nc1 2142008 RGONNDWSVOCREF-UHFFFAOYSA-N 251.333 3.748 30 40 CHEB Cc1cc(C)nc(N/N=C/c2cccc3ccccc23)n1 4880641 CUJAPUSHKBHUAZ-WOJGMQOQSA-N 276.343 3.693 30 40 CHEB C=C1CC[C@@H]([N+](=O)[O-])[C@](C)(N=O)CC[C@H]2[C@H]1CC2(C)C 5762442 IXMGPRFXGAEAOT-RMRHIDDWSA-N 280.368 3.949 30 40 CHEB O=C1Nc2ccccc2/C1=N/c1cccc(C(F)(F)F)c1 12377202 BNSKFCOAYKYHCS-UHFFFAOYSA-N 290.244 3.778 30 40 CHEB CC(C)(C)[C@H]1CCc2nc(Cl)c(C#N)c(C#N)c2C1 15107863 ICKXMWQXKDCZMB-VIFPVBQESA-N 273.767 3.629 30 40 CHEB C=CCn1c(S)nnc1-c1cc2c(s1)CCCCC2 17022792 BPWSCPFQDPKWLM-UHFFFAOYSA-N 291.445 3.750 30 40 CHEB COc1ccc(/C=C/C(=O)c2cccc(C)c2)c(OC)c1 23164344 DPFNSRTZUQCCQO-CSKARUKUSA-N 282.339 3.908 30 40 CHEB N#Cc1cccc(CN[C@@H]2CCC[C@@H](C(F)(F)F)C2)c1 35257516 YHSDTLVFNVCCLX-ZIAGYGMSSA-N 282.309 3.769 30 40 CHEB N#Cc1cc(C(F)(F)C(F)(F)F)c(C(F)(F)F)cn1 97949909 YALNNFRGQYJPMK-UHFFFAOYSA-N 290.113 3.626 30 40 CHEB C=CCOc1ccc(NC(=O)Nc2cccc(OC)c2)cc1 225762097 AKFCMVQSJURHKC-UHFFFAOYSA-N 298.342 3.904 30 40 CHEB N#C/C(=N\Nc1cccc(F)c1)c1nc2ccccc2s1 4292614 ZVJXCADMOUNGIK-DEDYPNTBSA-N 296.330 3.775 30 40 CHEB Cc1ccc(C(=O)/C=C/c2ccccc2C(=O)O)cc1 4393407 FGINXCUZNGFVPS-ZHACJKMWSA-N 266.296 3.589 30 40 CHEB C/C(=N\c1ccco1)c1cc2ccccc2oc1=O 4701583 GOBWEPUYJNLUKX-MHWRWJLKSA-N 253.257 3.527 30 40 CHEB C[C@@H](C#N)OC(=O)c1cc2c(s1)-c1ccccc1CC2 5303439 BVRMAIJGFCIBCJ-JTQLQIEISA-N 283.352 3.583 30 40 CHEB COc1c(C#N)cc(Cl)cc1Cc1ccccc1 57352765 QZQPFSHBDMDOQX-UHFFFAOYSA-N 257.720 3.811 30 40 CHEB N#CC[C@@H]1C[C@@H]2[C@@H]3C[C@H](CC#N)[C@@H]4[C@@H]5C=C[C@@H]6C5C([C@@H]43)[C@H]2[C@H]16 104291347 OGHCMZRVEOKIBU-UTLHISLISA-N 290.410 3.626 30 40 CHEB C=C1CCC(NC(=O)CCc2cccc(Cl)c2)CC1 618256123 DHSMMDOXQIHEIL-UHFFFAOYSA-N 277.795 3.888 30 40 CHEB O=C(/C=C/c1ccccc1[N+](=O)[O-])c1cccs1 7739975 JOVCJFICZVYVGL-BQYQJAHWSA-N 259.286 3.552 30 40 CHEB COc1c(C#N)c2nc3ccccc3n2c2ccccc12 1279291 DQGFHXDOSCWPAX-UHFFFAOYSA-N 273.295 3.521 30 40 CHEB O/N=C1\c2ccccc2-c2cc(Br)ccc21 101828872 WSUJCWGNQQZDPY-FYWRMAATSA-N 274.117 3.656 30 40 CHEB O/N=C(/Cc1ccc2ccccc2n1)c1ccccc1 5578572 FXULQSYGYRDCLI-ZPHPHTNESA-N 262.312 3.656 30 40 CHEB CC1(C)Cc2c(C#N)c(Cl)nc(-c3ccco3)c2CO1 4862887 YBRFUXBYVXBYHH-UHFFFAOYSA-N 288.734 3.718 30 40 CHEB CC(C)(C)c1cc(NC(=O)CC(F)(F)F)c(C#N)s1 91208053 OFWMOBKUDHEXKN-UHFFFAOYSA-N 290.310 3.808 30 40 CHEB C=C(C)COc1cccc(C(=O)NCc2cccc(C)c2)c1 219788075 RDFQKCCCCYEOHN-UHFFFAOYSA-N 295.382 3.880 30 40 CHEB CCCn1c(C#N)cc(N)c1Oc1ccc(Cl)cc1 225882098 WSBVVWQMYJAFED-UHFFFAOYSA-N 275.739 3.798 30 40 CHEB N#Cc1ccc(C(=O)c2c[nH]c3cc(Cl)ccc23)cc1 199782604 KGWNROOLJQROBN-UHFFFAOYSA-N 280.714 3.924 30 40 CHEB CN(C)c1ccccc1C(=O)/C=C/c1ccccc1 4180623 KVVXEJRHXNCUHV-OUKQBFOZSA-N 251.329 3.649 30 40 CHEB CCCCOc1ccc(/C(Cc2ccccc2)=N/O)c(O)c1 5420484 WCRKZSUQJGULEE-HTXNQAPBSA-N 299.370 3.992 30 40 CHEB C#CCSc1nnc(-c2ccccc2)c2sc(C)nc12 12232767 TWVFSFUPAOANIJ-UHFFFAOYSA-N 297.408 3.787 30 40 CHEB Cc1cc(Oc2ccc(Cl)cc2Cl)nc(C#N)n1 494764 CBNWFZKXZONGKZ-UHFFFAOYSA-N 280.114 3.756 30 40 CHEB COc1ccc(/C=C2/CCc3ccccc3C2=O)c(OC)c1 33294305 FJDDRTSHMRZSMG-PTNGSMBKSA-N 294.350 3.916 30 40 CHEB CN(C)c1ccc(/C=N/NCc2ccccc2Cl)cc1 8811503 DKLIHVQKAVXEIW-WOJGMQOQSA-N 287.794 3.530 30 40 CHEB N#Cc1cc(-c2ccccc2)nnc1Oc1ccccc1 1390982 BFHAUEIYEGWWEN-UHFFFAOYSA-N 273.295 3.808 30 40 CHEB C=CCNc1nc2c3ccccc3n(C(C)=O)c2s1 2230107 CJPAZMFNJCZKDG-UHFFFAOYSA-N 271.345 3.509 30 40 CHEB Cc1c(/C=C/C(=O)c2ccc3ccccc3c2)cnn1C 6921740 JTYVEOJQEPEVSU-MDZDMXLPSA-N 276.339 3.778 30 40 CHEB C[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1cccs1 7981059 WZNPPQVLWAIWAQ-VIFPVBQESA-N 273.317 3.701 30 40 CHEB N#Cc1cc(N)ccc1Nc1ccc(Br)cc1 41020600 MBPOSRWHRIJKON-UHFFFAOYSA-N 288.148 3.647 30 40 CHEB CCOc1ccccc1/C=N/OCc1ccccc1C#N 12619534 CYYVJDNLTNPCID-XDHOZWIPSA-N 280.327 3.508 30 40 CHEB CC(=O)Oc1cccc(/C=C2\Sc3ccccc3C2=O)c1 13110433 QAWJHFJCZCUFOT-YBEGLDIGSA-N 296.347 3.941 30 40 CHEB CCCCCCCCCC[C@@H](O)Cn1ccnc1 1767740 SKNZZTSZTZWNQQ-OAHLLOKOSA-N 252.402 3.775 30 40 CHEB C=C(C)C(=O)Nc1ccc(O)c(-c2nc3ccccc3o2)c1 247951 MWXYYJNCWKRQNC-UHFFFAOYSA-N 294.310 3.715 30 40 CHEB C[C@]1(C(=O)O)CCC[C@@]2(C)C3=CC(=O)CCC3=CC[C@@H]12 5004469 GGTHDIPRPUXPMX-PVAVHDDUSA-N 274.360 3.503 30 40 CHEB Cc1cccc(Nc2nnc(SCCCC#N)s2)c1 6650526 CQEGQQSPFUCJBH-UHFFFAOYSA-N 290.417 3.986 30 40 CHEB CCOc1cccc(N/C=C/C(=O)c2cccc(OC)c2)c1 6712865 CEMOIWWMKNDXDI-ZHACJKMWSA-N 297.354 3.902 30 40 CHEB O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)Sc2ccccc21 16524227 SNIXENINYQUBHV-ZSOIEALJSA-N 299.307 3.630 30 40 CHEB Oc1ccc2ccccc2c1/C=N/N=C\c1ccco1 16919186 PXAYNARPDOREBP-ICFDZUSXSA-N 264.284 3.591 30 40 CHEB C[C@H](CN(C)C)/C(=N/Nc1ccccc1)c1ccccc1 17194723 RMPPQJZJKQZJHT-MEUCICPISA-N 281.403 3.701 30 40 CHEB CC(=O)Nc1ccc(C(=O)/C=C/c2cccc(C)c2)c(O)c1 32502231 ORYHLJZYMNGUFT-RMKNXTFCSA-N 295.338 3.555 30 40 CHEB CCN(CC)[C@H](C#N)c1ccc(Cl)c(Cl)c1 37355255 ALCIABZIYBOSLI-GFCCVEGCSA-N 257.164 3.900 30 40 CHEB C/C(=N\Nc1cc(C)nc(C)n1)[C@H]1C[C@@H]1c1ccccc1 98052625 AJCDGVJEVHKQMV-VTLGGBRFSA-N 280.375 3.685 30 40 CHEB CCN1c2cc(C)c(C=NO)cc2C(C)=CC1(C)C 250193457 AOTGKOHGYQUHKP-UHFFFAOYSA-N 258.365 3.825 30 40 CHEB CCOc1cc(C#N)ccc1Oc1ncnc2sccc12 7980214 ZJBYXYLYBUJLCQ-UHFFFAOYSA-N 297.339 3.754 30 40 CHEB CC(C)Nc1nnc(SCc2cccc(C#N)c2)s1 9911024 NNSLMCPMGUEERS-UHFFFAOYSA-N 290.417 3.522 30 40 CHEB N#Cc1c(-c2ccc(Cl)cc2)ccnc1NC1CC1 20405714 FHLLSKFAZDZDGW-UHFFFAOYSA-N 269.735 3.848 30 40 CHEB N#Cc1ccc(C(=O)N2CCCSc3ccccc32)cc1 24049910 IGLWFEPNMULTIN-UHFFFAOYSA-N 294.379 3.701 30 40 CHEB Clc1ccccc1/C=N/Nc1nc2ccccc2[nH]1 33961156 LMYVVBGYGXOVOE-CXUHLZMHSA-N 270.723 3.662 30 40 CHEB N#Cc1ccc(Oc2nc(F)c(Cl)c(N)c2Cl)cc1 35935818 MUJINSKTXUYLFD-UHFFFAOYSA-N 298.104 3.774 30 40 CHEB Cc1ccc(/N=C/c2ccc(O[C@@H](C)C(=O)O)cc2)cc1C 59250138 MPZUFHCOISDTJN-YRIIZNAFSA-N 297.354 3.906 30 40 CHEB C#CCCCCCC(=O)N(C)[C@@H](C)c1ccc(OC)cc1 96001666 QSOAOLSKTHSPQX-HNNXBMFYSA-N 287.403 3.798 30 40 CHEB CC(C)CCc1c(N)cc(C#N)n1CCOc1ccccc1 225861358 AZYPNZGBVHWYAU-UHFFFAOYSA-N 297.402 3.610 30 40 CHEB C#CCOc1ccc(CNc2ccccc2)cc1OCC 409117302 MVLUDBJJKRHVEA-UHFFFAOYSA-N 281.355 3.709 30 40 CHEB C(=C/c1ccccc1)\C=N\c1ccc(N2CCOCC2)cc1 3001715 GOAZUZPSORXXEJ-LIJKSJPWSA-N 292.382 3.939 30 40 CHEB O=C(/C=C/c1cccnc1)c1ccc(Cl)c([N+](=O)[O-])c1 7586890 DEQHXABAESHYPB-ZZXKWVIFSA-N 288.690 3.539 30 40 CHEB Cc1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)c(F)c1 44842721 HWICNTPSTMGYEP-VOTSOKGWSA-N 299.301 3.671 30 40 CHEB C(=N/Nc1ccccc1)\c1cccn1-c1ccccc1 59249583 BAVHUQFDGMPVOZ-NBVRZTHBSA-N 261.328 3.923 30 40 CHEB N#Cc1cccc(NC(=S)Nc2cc(F)cc(F)c2)c1 71760998 GWHRYVWYVALDRL-UHFFFAOYSA-N 289.310 3.645 30 40 CHEB COc1ccc(/N=C\C=C(\O)c2ccc(O)cc2)c(OC)c1 408718535 VZGUKJJIURDNLL-FJFAKMIUSA-N 299.326 3.711 30 40 CHEB COc1ccc(NCc2c(C#N)c3ccccc3n2C)cc1 380750 FGDGHJKILOAQIA-UHFFFAOYSA-N 291.354 3.671 30 40 CHEB CC/N=C1\S/C(=C\c2ccc(Cl)cc2)C(=O)N1CC 5372388 VVQMPUQFULXXFN-GNMDZJRLSA-N 294.807 3.652 30 40 CHEB COc1ccc(O)c(/C=N/Nc2ccccc2Cl)c1 5417632 NSKGOODRXKZPPX-CXUHLZMHSA-N 276.723 3.500 30 40 CHEB Cc1cc(NC2=CC(=O)CC(C)(C)C2)cc([N+](=O)[O-])c1C 5587551 WFATYALPBJGWFP-UHFFFAOYSA-N 288.347 3.897 30 40 CHEB O=C1CCCCC/C1=C\Nc1ccc(F)c(F)c1 6861848 NCDXSJQVMMSJNN-MDZDMXLPSA-N 251.276 3.794 30 40 CHEB N#Cc1cccc(CNc2cccc3ncccc23)c1 19906803 DWWSARIJACLNHP-UHFFFAOYSA-N 259.312 3.719 30 40 CHEB COc1ccc(C2=NO[C@](C)([C@@H]3CC=C(C)C(=O)C3)C2)cc1 20601829 NVVAGVNIVYUIOB-KDOFPFPSSA-N 299.370 3.504 30 40 CHEB N#Cc1ccccc1NC(=O)c1cncc(-c2ccccc2)c1 74672204 LYDZZCRYXKDDQI-UHFFFAOYSA-N 299.333 3.873 30 40 CHEB C#CC[C@H](C)OC(=O)c1nc(C)sc1-c1ccccc1 95997425 OGLVNIVNOSBVGS-NSHDSACASA-N 285.368 3.687 30 40 CHEB Nc1ccccc1/N=C(/CC(=O)c1ccco1)C(F)(F)F 104191946 RGYJSTSIOQMFBJ-UYRXBGFRSA-N 296.248 3.770 30 40 CHEB C=CCCCc1cccc(NC(=O)OC(C)(C)C)n1 228935644 DKQGXAMMOXDVMK-UHFFFAOYSA-N 262.353 3.937 30 40 CHEB C=C(CCC[C@@H](CCCCC)C(C)C)[C@@H](O)CO 514288211 WSXDAIOFWGXZOY-CVEARBPZSA-N 256.430 3.919 30 40 CHEB biogenic,in-vitro N#CCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 138037 IVBUPIBQZGSJJM-UHFFFAOYSA-N 296.170 3.576 30 40 CHEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\Nc1ccccc1C(=O)O 100364401 HQZFNBAHDOKMNO-HNJBDOAZSA-N 299.370 3.706 30 40 CHEB CC(C)C1=C/C(=N\c2ccc(N(C)C)cc2)C=CC1=O 104321222 MDQYHFIOIJWLJL-JXAWBTAJSA-N 268.360 3.546 30 40 CHEB Cc1nccn1[C@@H](/C(=N/O)c1ccccc1)c1ccccc1 17022409 HWPPYMYFINLSSO-GMQRBVGNSA-N 291.354 3.659 30 40 CHEB CCOC(=O)[C@H](C#N)C1(c2ccsc2)CCCCC1 385830 QTOUBSUSBUHBDW-ZDUSSCGKSA-N 277.389 3.653 30 40 CHEB CC(C)NC(=S)N/N=C1/CCCC[C@@H]1C1CCCCC1 100534511 PVBZSEMJXZETBJ-QFVIEVDGSA-N 295.496 3.985 30 40 CHEB COc1ccc(/N=C/c2cccc(OC)c2O)cc1Cl 58407 PRLKHHWLDYCDKB-RQZCQDPDSA-N 291.734 3.813 30 40 CHEB O=C(/C=C/C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 158148 OTMHSXSPMNUEDL-AATRIKPKSA-N 294.521 3.704 30 40 CHEB COc1ccc(C(=O)/C=C/c2ccccc2OC)cc1 5720417 ZSXLQEAUXLJRSQ-FMIVXFBMSA-N 268.312 3.600 30 40 CHEB O=C(/C=C\c1ccccc1[N+](=O)[O-])c1ccc(F)cc1 33376441 ZBBRTLSRNUZSTP-YFHOEESVSA-N 271.247 3.630 30 40 CHEB COC(=O)[C@H](/N=C/c1ccc(Cl)cc1)c1ccccc1 100911935 AYZZZYYVDFDSOS-CLXYIWAZSA-N 287.746 3.673 30 40 CHEB CC1CCN(c2ccc(-n3cccc3)cc2C#N)CC1 226280022 SPGUGOWMRJAKOD-UHFFFAOYSA-N 265.360 3.585 30 40 CHEB Cc1nccc2nc(Oc3ccc(C#N)cc3)ccc12 1392992 SSWQEQCPOQKBFB-UHFFFAOYSA-N 261.284 3.602 30 40 CHEB C=CCOc1c(-c2ccco2)oc2cc(C)ccc2c1=O 1910696 PMTYJQVEUREQHX-UHFFFAOYSA-N 282.295 3.926 30 40 CHEB O=[N+]([O-])c1ccc(/C=N/c2ccc(N3CCCCC3)cc2)o1 3039957 HBHWPRJOCHTBFP-SFQUDFHCSA-N 299.330 3.929 30 40 CHEB O=C(/N=C1/CCCCCN1)c1cccc2ccccc12 3219853 PTCDMCIBEVIMST-UHFFFAOYSA-N 266.344 3.542 30 40 CHEB Cc1cc(C)nc(N/N=C/C(Cl)=C/c2ccccc2)n1 3244678 MYOWCYRUPQFLFZ-WXYRWYTRSA-N 286.766 3.771 30 40 CHEB Cc1ccc(C)c(/C=N/Nc2nncc3ccccc23)c1 5119703 JLCWILAJMMMTFF-YBFXNURJSA-N 276.343 3.693 30 40 CHEB C(=N/CCC/N=C/c1cccs1)\c1cccs1 16430448 COHJKDOGEBXGEO-WFYKWJGLSA-N 262.403 3.738 30 40 CHEB Cc1ccccc1C(=O)N1C[C@]2(C)[C@H]3CC[C@]2(C)[C@]1(C#N)C3 35982083 VDGDKHICIYPODT-KLIQENQMSA-N 294.398 3.540 30 40 CHEB COc1ccc2c(c1)C/C(=C\c1ccc(N(C)C)cc1)C2=O 36381220 BRJSGBLBUQXGOD-XNTDXEJSSA-N 293.366 3.584 30 40 CHEB Cn1c(-c2ccccc2)cnc1SC[C@@H](C#N)CCC#N 66402740 QYRMRQGXLQDJQQ-CYBMUJFWSA-N 296.399 3.623 30 40 CHEB CC1(C)[C@]2(C(=O)Nc3ccccc3)CC[C@]1(C)/C(=N/O)C2 100867670 GMDDGXQMEVEING-FUEBIDMXSA-N 286.375 3.672 30 40 CHEB C=CCCC(=O)N1CCS[C@@H](c2cccs2)CC1 219468036 FQHDWTFYVXAGOR-CYBMUJFWSA-N 281.446 3.721 30 40 CHEB COc1ccccc1/C=C/C=N/Nc1cccc(C(=O)O)c1 3371929 MIPSDEMGODMHGP-OKSYWBHRSA-N 296.326 3.505 30 40 CHEB CSc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1 5070830 ZWXMLXFFEHWMAM-MHWRWJLKSA-N 282.372 3.731 30 40 CHEB N#Cc1cccc(COc2ccc(C3=CCNCC3)cc2)c1 22238934 GQVQCFVGRIODHK-UHFFFAOYSA-N 290.366 3.514 30 40 CHEB in-vitro Cc1cc(C#N)c(C)n1-c1ccc(C(F)(F)F)cc1 32113359 BAERSKJKTLGMHZ-UHFFFAOYSA-N 264.250 3.985 30 40 CHEB COc1ccc(OC)c(/C=C/C(=O)c2ccccc2OC)c1 32180274 CUGVWNVHZJFKLD-CSKARUKUSA-N 298.338 3.609 30 40 CHEB C=C(C)CSc1nnc(-c2sccc2C)o1 69810648 UEEVPPDETABODD-UHFFFAOYSA-N 252.364 3.775 30 40 CHEB FC1=C(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F 95682119 FWJJAIJDVAMNAI-UHFFFAOYSA-N 262.046 3.692 30 40 CHEB Cc1cccc(/C=C/B2OC(C)(C)C(C)(C)O2)c1C 307444488 DPKDUPYRUCPPEH-ZHACJKMWSA-N 258.170 3.948 30 40 CHEB Cc1ccc(/N=C/c2ccc3c(c2)OCCO3)cc1C 3189118 MDWGGAKWPQGBFC-WOJGMQOQSA-N 267.328 3.825 30 40 CHEB Cc1noc(C)c1CSCc1ccc(C#N)cc1 57654596 ZDOWGYFKRMOYGB-UHFFFAOYSA-N 258.346 3.597 30 40 CHEB CCCCCCCOC(=O)C(=O)Nc1ccc(Cl)cc1 100959747 SZWJOTQXQLXYDM-UHFFFAOYSA-N 297.782 3.792 30 40 CHEB Cc1csc(N/N=C/c2cccc(Cl)c2)n1 3958945 DFVLNPLLRVKHBT-AWNIVKPZSA-N 251.742 3.551 30 40 CHEB Cc1ccccc1/C=N/Nc1ccc(C(F)(F)F)cn1 6831005 CFYAQXRFTIHSPH-UFWORHAWSA-N 279.265 3.855 30 40 CHEB Cc1cccc(N/N=C2\SC(=N)N=C2c2ccccc2)c1 111910001 MEIMKDXDZMVICL-ODQBTOOBSA-N 294.383 3.891 30 40 CHEB COc1ccccc1CN/N=C(\C)c1ccc(Cl)cc1 20762343 QXBFAMFQFCSJIX-XDHOZWIPSA-N 288.778 3.862 30 40 CHEB Cc1ccc(-c2cc3cc(C#N)c(C#N)cc3n2O)cc1 66089274 BRSZLKKHYLVRSD-UHFFFAOYSA-N 273.295 3.597 30 40 CHEB Cc1cc(Br)cc2c(SCC#N)ccnc12 95095277 IMTRTMZPNUEEDO-UHFFFAOYSA-N 293.189 3.921 30 40 CHEB C=CCNC(=O)c1ccc(Oc2ccccc2Cl)o1 96182544 LTOYVLKHNDNHRZ-UHFFFAOYSA-N 277.707 3.641 30 40 CHEB N#CC1(NC(=O)c2cc(Cl)cc(Cl)c2)CCCC1 40215078 KQVCZHRNFFPVES-UHFFFAOYSA-N 283.158 3.560 30 40 CHEB C/C(=N\c1ccc(O)cc1)c1cc2ccccc2oc1=O 4701590 IRRSLPWCJZZRPJ-WOJGMQOQSA-N 279.295 3.639 30 40 CHEB N#CC1(c2ccccc2Br)CCCC1 55336231 LTIDJIYLIHYOBY-UHFFFAOYSA-N 250.139 3.784 30 40 CHEB C[C@H]1CCC/C(=C/Nc2ccc(F)cc2F)C1=O 409176528 QEUNHWPBOSZEKV-CUQRQBARSA-N 251.276 3.650 30 40 CHEB COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)/C(=N/N)CC[C@@H]12 33959404 SOXXAISJFSZAOS-WXPJTRQKSA-N 298.430 3.866 30 40 CHEB O=C(Cc1ccc(F)c(C(F)(F)F)c1)C(F)(F)F 95634680 SSBAKSYJTDSYSM-UHFFFAOYSA-N 274.135 3.518 30 40 CHEB O=C(c1c(F)cccc1C(F)(F)F)C(F)(F)F 75903021 WVBWEJWIXSXFMT-UHFFFAOYSA-N 260.108 3.590 30 40 CHEB CCOc1ccccc1/C=C1\Cc2ccccc2C1=O 3581747 YFWPUXGGJLUEKD-NTCAYCPXSA-N 264.324 3.908 30 40 CHEB CCOC(=O)N1c2ccc3ccccc3c2C=C[C@@H]1C#N 1697979 UDUPQJFRNMDWRK-CYBMUJFWSA-N 278.311 3.722 30 40 CHEB O=C(/C=C/Nc1ccc2ccccc2c1)C(F)(F)F 3196609 VOKZIGVBIWCNEV-BQYQJAHWSA-N 265.234 3.897 30 40 CHEB N#C[C@H](Nc1ccc(C(F)(F)F)cc1)c1ccco1 4054487 OXTPMZKCTOCRSV-NSHDSACASA-N 266.222 3.975 30 40 CHEB Cc1s/c(=N\N=C\c2ccco2)[nH]c1-c1ccccc1 4190891 CTQQNOAZROJVOQ-MHWRWJLKSA-N 283.356 3.579 30 40 CHEB N#Cc1cccc(NC(=S)Nc2ccccc2F)c1 6276765 ROALNMXXGJHELP-UHFFFAOYSA-N 271.320 3.506 30 40 CHEB Cc1occc1-c1nnc(SCc2cccc(C#N)c2)o1 7194266 CNODPQLMHGODNQ-UHFFFAOYSA-N 297.339 3.802 30 40 CHEB C/C(=N\Nc1ncnc2c1oc1ccccc12)c1ccc[nH]1 7901587 RJHUXYJKWPVSRN-KEBDBYFISA-N 291.314 3.540 30 40 CHEB C[C@]1(C(Cl)(Cl)Cl)C=C/C(=N/O)C(Cl)=C1 17145870 UVFFWTNFFNXKJX-FYZKPRDOSA-N 274.962 3.886 30 40 CHEB CC(C)(C)OC(=O)NCC#Cc1ccc(C(F)(F)F)cc1 72313980 PTKOINNZDGOBPI-UHFFFAOYSA-N 299.292 3.582 30 40 CHEB C=C(CN(C)C)C(=O)c1ccc(Oc2ccccc2)cc1 73314366 SJNPQWMXRQHPDV-UHFFFAOYSA-N 281.355 3.779 30 40 CHEB CN1CCN(c2ccc(C#N)c(Cl)c2)Cc2ccccc21 83881727 DSDRXROWYLUMKN-UHFFFAOYSA-N 297.789 3.668 30 40 CHEB CC(C)NC(=S)N/N=C1/CCCC[C@H]1C1CCCCC1 100534517 PVBZSEMJXZETBJ-JZYMCLRRSA-N 295.496 3.985 30 40 CHEB Cc1ccc(N/C=C/C(=O)c2cccs2)c(O)c1 409365434 ZJBMCQJYMXZXDI-VOTSOKGWSA-N 259.330 3.571 30 40 CHEB COc1ccc([C@@H]2CCCN2Cc2ccccc2C#N)cc1 12760943 HDFQMPFTMBMEMI-IBGZPJMESA-N 292.382 3.904 30 40 CHEB CO/N=C/c1c(-c2ccc(Cl)cc2)nc2sccn12 12950145 PSHBSNJDYMYAAD-OVCLIPMQSA-N 291.763 3.697 30 40 CHEB CC(C)(C)S[C@]1(C#N)C[C@]1(C#N)SC(C)(C)C 13410641 VJXONMVWAPFJSM-BETUJISGSA-N 268.451 3.978 30 40 CHEB Fc1ccccc1/C=N\Nc1nc2ccccc2s1 16672849 UTFIVVSLQRQDGE-SXGWCWSVSA-N 271.320 3.881 30 40 CHEB O=[N+]([O-])c1ccc(O)c(/C=N\c2cnc3ccccc3c2)c1 17425519 XSFUOEAMKWMCGM-MFOYZWKCSA-N 293.282 3.599 30 40 CHEB COc1cccc2c1C(=O)/C(=C/c1ccc(N(C)C)cc1)C2 19927790 RJJXDWKVXZSKMX-RVDMUPIBSA-N 293.366 3.584 30 40 CHEB C#CCOc1ccccc1CNc1ccc(CC)cc1 21515633 IUCDKDXLLVEMIM-UHFFFAOYSA-N 265.356 3.873 30 40 CHEB CC[C@H](NCc1ccc(C#N)cc1)c1ccc(OC)cc1 32836298 ZHIPUZKPJCNYIN-SFHVURJKSA-N 280.371 3.808 30 40 CHEB CCc1ccc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)cc1 46440852 OIPOUDMEWPLZHF-AWEZNQCLSA-N 289.338 3.615 30 40 CHEB N#Cc1cc(SC(F)(F)F)c(C(F)(F)F)cn1 91252727 HTXWTAVGZWZXFP-UHFFFAOYSA-N 272.173 3.584 30 40 CHEB O=C1/C(=C\Nc2cccc([N+](=O)[O-])c2)CCc2ccccc21 100572724 JTYVIWRZJWAYAF-QBFSEMIESA-N 294.310 3.720 30 40 CHEB Cc1cc(C)nc(S[C@H]2CCCCCC/C2=N/O)n1 100965045 QZUIXALSEGHAOI-IGWPVBGESA-N 279.409 3.739 30 40 CHEB Oc1ccccc1NCC(F)(F)C(F)(F)C(F)(F)F 1083811843 XPFWLLBMOPSNPC-UHFFFAOYSA-N 291.166 3.637 30 40 CHEB N#CCCOCCCC(F)(F)C(F)(F)C(F)(F)F 1565670916 BRRXKVKENYZDQW-UHFFFAOYSA-N 281.171 3.530 30 40 CHEB C=CCN1CCC[C@@]12CCCN(CC1CCCCC1)C2 2055772944 BAAARBHANJZWQY-GOSISDBHSA-N 276.468 3.683 30 40 CHEB C=CC[C@H](c1ccccc1)N(C(C)=O)c1ccco1 355883 KWAXAMVLUTXYKN-OAHLLOKOSA-N 255.317 3.950 30 40 CHEB COc1cccc(/C=C/C(=O)c2cccc(C)c2)c1OC 23164335 RLSSUUNWOKLGQR-ZHACJKMWSA-N 282.339 3.908 30 40 CHEB CC[C@@H](C)n1c(C#N)cc(N)c1Cc1ccc(C)cc1 225852651 BTVCAVVRXOCDNK-CYBMUJFWSA-N 267.376 3.812 30 40 CHEB CCc1cccc(C)c1NC(=O)c1ccc(C#N)cc1F 14258152 QWNLPAWQKCGGEH-UHFFFAOYSA-N 282.318 3.821 30 40 CHEB O=C(/C=C\Nc1ccc(F)cc1F)c1ccc(F)cc1 5569373 LKQFJICYGLHEBY-FPLPWBNLSA-N 277.245 3.912 30 40 CHEB Cc1cc2cc(NC(=O)c3ccc(C#N)cc3)ccc2[nH]1 40072708 YLQIPJLVOYPRRY-UHFFFAOYSA-N 275.311 3.600 30 40 CHEB COc1cccc(C(=O)/C=C/c2cccc(OC)c2OC)c1 5720956 MWFBHUXYAWDUIL-ZHACJKMWSA-N 298.338 3.609 30 40 CHEB C/C(=N\NC(=S)NC(C)C)c1ccc(C(C)(C)C)cc1 13684156 PKDRJTVWRAJXJM-LDADJPATSA-N 291.464 3.581 30 40 CHEB C=CCOc1nc(C(C)C)c2c(c1C#N)CCCC2 13692441 YYQUEEFQARWIIT-UHFFFAOYSA-N 256.349 3.520 30 40 CHEB C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1ccc(C)cn1)C2 16527314 YMAWKRGFCADLMJ-GUYCJALGSA-N 270.376 3.711 30 40 CHEB Cc1ccccc1[C@H](C)Nc1ccc([N+](=O)[O-])cc1C#N 32860098 IEQCBLJJIPKHMO-LBPRGKRZSA-N 281.315 3.948 30 40 CHEB C=CCc1ccccc1OCc1nc2cc(OC)ccc2[nH]1 33004134 IOXDMGVELJWFLT-UHFFFAOYSA-N 294.354 3.879 30 40 CHEB N#Cc1cccc(OCc2coc(-c3ccccc3)n2)c1 36650007 AYGZQCRBKXLXGT-UHFFFAOYSA-N 276.295 3.792 30 40 CHEB Cc1ccc(C(=O)O)cc1/N=C\c1cc(C)c(O)c(C)c1 106029521 NUBGAYVEKLQGGC-NVMNQCDNSA-N 283.327 3.766 30 40 CHEB N#CC(F)(F)c1ccc(Br)cc1Cl 306562339 UITCYFBUGKXLBC-UHFFFAOYSA-N 266.472 3.718 30 40 CHEB Nc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1 6045207 VQZFCSWNYVWDQJ-XCVCLJGOSA-N 257.720 3.818 30 40 CHEB O=[N+]([O-])c1ccccc1N/N=C\c1ccccc1Cl 31857603 VMYPXLBUMROAIU-DHDCSXOGSA-N 275.695 3.694 30 40 CHEB CCOc1ccc(/C=C2/COc3ccccc3C2=O)cc1 96305136 ORHQOZFGNLRQAQ-KAMYIIQDSA-N 280.323 3.744 30 40 CHEB Cc1cc(C)c(C(=O)/C=C(/O)C(F)(F)F)c(C)c1 102898826 YUOPRYHQKDDFKZ-IZZDOVSWSA-N 258.239 3.799 30 40 CHEB CCCCn1c(C#N)cc(N)c1Cc1cccc(C)c1 225852011 GZYJJAGCXDMKPL-UHFFFAOYSA-N 267.376 3.641 30 40 CHEB CC(C)Oc1ccc(/C=N/Nc2ccccc2)c(O)c1 408588143 ICPWPLDQKPYGII-GZTJUZNOSA-N 270.332 3.625 30 40 CHEB N#Cc1ccc(C(=O)OCc2ccc(Cl)cc2)c(F)c1 409207960 ABZRHBQACPDYJS-UHFFFAOYSA-N 289.693 3.708 30 40 CHEB CCC(=O)[C@@H](C#N)[C@@H](c1ccco1)c1ccccc1OC 546237 YCRNBNOENAWLRS-DYVFJYSZSA-N 283.327 3.539 30 40 CHEB O=[N+]([O-])C(/C=N\c1ccccc1)=C\Nc1ccccc1 104302610 JRILXDXGEUHSAS-OZFCMSLCSA-N 267.288 3.619 30 40 CHEB N#CCOc1cccc(-c2nc3ccccc3s2)c1 409187784 CFRNBKNCFOYKQU-UHFFFAOYSA-N 266.325 3.866 30 40 CHEB N#C[C@H](CC(=O)O)[C@H](Cc1ccccc1)c1ccccc1 4673193 NZQVHSSRRPRSOJ-DLBZAZTESA-N 279.339 3.627 30 40 CHEB CC[C@H](C)C[C@@](C)(O)C#Cc1cc(Cl)ccc1OC 95631518 AVMCXYGSEARUJA-LRDDRELGSA-N 280.795 3.887 30 40 CHEB CC1(C)C[C@H](O)c2cc(N[C@H]3CCC[C@@H](C#N)C3)ccc21 252498831 RNBKJNTXQNBLLB-IGCXYCKISA-N 284.403 3.896 30 40 CHEB N#Cc1cnccc1/C=C/c1csc(-c2ccccn2)n1 390834378 XLQWWYXEXFDCAC-SNAWJCMRSA-N 290.351 3.642 30 40 CHEB C=C(Br)CCc1ccc(OC)c(F)c1 953042242 DLXXQJIAWQYPIM-UHFFFAOYSA-N 259.118 3.676 30 40 CHEB O=C1c2ccccc2CCC[C@]12O[C@H]2c1ccc(F)cc1 163845 MSIXCCVEAWGCFR-ROUUACIJSA-N 282.314 3.855 30 40 CHEB N#Cc1cn(C(=O)C(Cl)(Cl)Cl)c2ccccc12 226361385 RZENNWOPHRTBOI-UHFFFAOYSA-N 287.533 3.523 30 40 CHEB N#Cc1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cc1 52859870 HGBMZGVAQYVJGH-UHFFFAOYSA-N 274.663 3.912 30 40 CHEB Cc1ccc(CCC(=O)Nc2cccc(C#N)c2)c(C)c1 10516502 WVYMMZCHNGDZLE-UHFFFAOYSA-N 278.355 3.746 30 40 CHEB Cc1cc(C)cc(/N=C2/C(=O)Nc3ccc(C)cc32)c1 13855926 UXYJXEKPHYAXIZ-UHFFFAOYSA-N 264.328 3.685 30 40 CHEB O=C1/C(=C/c2ccccc2)CCc2cc(O)ccc21 58167477 RLOCYFFTXGLYGZ-GXDHUFHOSA-N 250.297 3.605 30 40 CHEB N#CCCCOc1cccc(/C=C/C(=O)c2cccnc2)c1 65594238 HTRPBRJMYDCHLX-CMDGGOBGSA-N 292.338 3.660 30 40 CHEB Cc1ccc(N(CCC#N)C(=O)c2cccnc2)cc1Cl 72288702 MMTKVGLZTHBYNP-UHFFFAOYSA-N 299.761 3.604 30 40 CHEB COc1ccc(C(F)(F)F)c(-c2ccnc(C#N)c2)c1 117571407 HCXFOPZUHRXKHJ-UHFFFAOYSA-N 278.233 3.648 30 40 CHEB C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@H]1CC[C@]2(C)O 263605197 PKRPUUPBMOSRJY-ZKIDJSGLSA-N 298.426 3.965 30 40 CHEB C#CCOc1cccc(/C=C/C(=O)c2ccccc2)c1 408618119 CCFUYDXNKPASJU-VAWYXSNFSA-N 262.308 3.595 30 40 CHEB CCc1ccc(N/N=C2/Sc3ccccc3C2=O)cc1 408720358 LRHLUUFSQCOUQN-FBMGVBCBSA-N 282.368 3.963 30 40 CHEB O=C1C=CC2=N[C@]34CCCC[C@@H]3CC3=C(CCCC3)N4C2=C1 517289 DDBSWDOVRIISKC-KUHUBIRLSA-N 294.398 3.884 30 40 CHEB biogenic N#C[C@](/C=C/c1ccccc1)(NO)Nc1cccc(Cl)c1 1614022 UQQPGRGXPZWEIL-SCOAYWHSSA-N 299.761 3.664 30 40 CHEB CCOc1ccc(Nc2cccc(F)c2C#N)cc1 6590271 IPDCJCLPDQOFAC-UHFFFAOYSA-N 256.280 3.840 30 40 CHEB N#Cc1ccccc1COC(=O)c1cc(Cl)ccc1F 7526588 UXQMEFBOVSPAGY-UHFFFAOYSA-N 289.693 3.708 30 40 CHEB CC(C)(C)OC(=O)N[C@@H](C#N)c1ccc2ccccc2c1 12357229 ICHKUDGUKQGXJT-HNNXBMFYSA-N 282.343 3.929 30 40 CHEB O=C(/C=C\c1ccccc1)CC(=O)/C=C\c1ccccc1 31872164 UXLWOYFDJVFCBR-XSYHWHKQSA-N 276.335 3.942 30 40 CHEB N#Cc1c(Br)cccc1N1CCCCCC1 95495729 PFOLTHPOEJJYAZ-UHFFFAOYSA-N 279.181 3.701 30 40 CHEB Cc1ccc(Oc2c(N)cc(C#N)n2CC(C)C)cc1 225880407 XIGGQHAMCMLTKW-UHFFFAOYSA-N 269.348 3.699 30 40 CHEB CCCCOc1ccc(/N=C2\C(=O)Nc3ccccc32)cc1 226762362 IZZFBQBLLWEWGV-UHFFFAOYSA-N 294.354 3.938 30 40 CHEB CCCCCCCCCCOC(=O)[C@@H](C)OC(=O)OC 104048977 QJRVBMWNUNTALM-CYBMUJFWSA-N 288.384 3.842 30 40 CHEB COc1ccc(C(=O)/C=C/c2ccc(C#N)cc2)cc1F 8919711 KRIUHXZEXGDZPK-SOFGYWHQSA-N 281.286 3.602 30 40 CHEB CC(C)c1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1 5529472 ZGNHQEHSPFTQOL-WOJGMQOQSA-N 282.343 3.954 30 40 CHEB CC1=C/C(=N\NC(=S)Nc2cc(C)ccc2C)CC1 7781746 PZGSMRKQVBEKJV-LGMDPLHJSA-N 273.405 3.686 30 40 CHEB Oc1ccccc1/C=N\N=C\C=C/c1ccccc1 16919574 BFTRWEAEANFJBK-OGUQYHSGSA-N 250.301 3.510 30 40 CHEB O/N=C1\CCC=CCC[C@H]1N1CCCc2ccccc21 18126805 STDGYDUACZLNIR-OJPKZYMISA-N 270.376 3.768 30 40 CHEB C/C(=N/OC(=O)c1ccc(C(C)(C)C)cc1)c1ccncc1 284323 FCYNUDMAHNHTPY-MOSHPQCFSA-N 296.370 3.960 30 40 CHEB CC(=C/c1ccccc1)/C=N/Nc1ccc(C(=O)O)cc1 3524949 VZQBFXBXEWANOG-APKIYPECSA-N 280.327 3.886 30 40 CHEB C=CCO[C@@]1(C#Cc2ccccc2)Cc2ccccc21 3847744 MPDRAEUSYLIEHX-IBGZPJMESA-N 260.336 3.692 30 40 CHEB biogenic C/C(=N/Cc1ccccc1)[C@@](C)(O)c1ccccc1 5502779 WMRCVTRGHBYCMT-OLCHLOJWSA-N 253.345 3.555 30 40 CHEB Cc1cc(C)cc(N/N=C2\C(O)=Nc3ccc(F)cc32)c1 8514227 QEMGKBKSBQJQDK-UHFFFAOYSA-N 283.306 3.860 30 40 CHEB Cc1nc2ccccc2nc1SCCCCC#N 84057726 UDMDBRVFBYEUTK-UHFFFAOYSA-N 257.362 3.724 30 40 CHEB O=[N+]([O-])c1cccc(/C=N/c2ccccc2Cl)c1 95857880 XCXWVLZKJOGFTE-OQLLNIDSSA-N 260.680 3.999 30 40 CHEB CCOC(=O)/C(Cl)=N/Nc1cc(Cl)cc(Cl)c1 100003922 ZVPXWWKVQCJEGR-DHDCSXOGSA-N 295.553 3.521 30 40 CHEB CCOC(=O)[C@@H](C#N)C1(c2ccsc2)CCCCC1 385829 QTOUBSUSBUHBDW-CYBMUJFWSA-N 277.389 3.653 30 40 CHEB CCOC(=O)c1ccc(N/C=C2/CCC[C@@H](C)C2=O)cc1 18113891 QILOQIZGPVTJGT-POKNLVKOSA-N 287.359 3.548 30 40 CHEB C/C(=C\C(=O)c1cccnc1)Nc1cccc(C)c1C 32100643 JUMBVVZIBXUVBI-JLHYYAGUSA-N 266.344 3.897 30 40 CHEB O=C(/C=C\O/C=C\C(=O)c1ccccc1)c1ccccc1 33374012 LWJKKDKGPYSADF-XSYHWHKQSA-N 278.307 3.796 30 40 CHEB C[C@@H](NCCCC#N)c1ccc(-c2cccnc2)cc1 96492245 YFQUBPFXDODSGE-CQSZACIVSA-N 265.360 3.703 30 40 CHEB O=C1/C(=C/Nc2ccc(O)cc2)Sc2ccccc21 100463136 WFEPSOVFDOMUIF-ZROIWOOFSA-N 269.325 3.634 30 40 CHEB COc1ccc(C(=O)/C=C2/Sc3ccccc3N2C)cc1 100834802 UQGDGKXDRXRBGM-GZTJUZNOSA-N 297.379 3.961 30 40 CHEB CCCOc1ccc(NC(=O)C2(C)CCCC2)c(C#N)c1 225788157 JWPLNFSKGCLIFU-UHFFFAOYSA-N 286.375 3.866 30 40 CHEB Cc1cc(N2CCOCC2)ccc1/C=N/c1ccc(F)cc1 409104517 JIWUORAIXRBIHJ-DEDYPNTBSA-N 298.361 3.721 30 40 CHEB O=[N+]([O-])c1ccc(/N=C/c2ccc(Cl)cc2)cc1 100358335 SAQJFGNBQLBYDF-OQLLNIDSSA-N 260.680 3.999 30 40 CHEB Nc1ccc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)cc1 5224658 YLFLJDSQDWIXTH-AWEZNQCLSA-N 278.355 3.711 30 40 CHEB Clc1ccc(/C=N/c2ccc3[nH]ncc3c2)cc1 4598781 KAVXPFPYCRLHPI-LZYBPNLTSA-N 255.708 3.967 30 40 CHEB Cc1c(Cl)cccc1NC(=O)C1(C#N)CCCC1 9336944 YHDMMDRKZXXMLM-UHFFFAOYSA-N 262.740 3.671 30 40 CHEB O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NO 226290697 IHPYZENHIUBIEJ-DUXPYHPUSA-N 298.125 3.772 30 40 CHEB CCN1c2cc(OC)c(C#N)cc2[C@H](C)CC1(C)C 260722527 PPDCTZORJQIEQE-LLVKDONJSA-N 258.365 3.679 30 40 CHEB O=C1/C(=C\c2ccsc2)CCOc2ccc(F)cc21 48521035 UMVJZFBTESZBTB-XFFZJAGNSA-N 274.316 3.936 30 40 CHEB O=c1[nH]c2ccc(/N=C/C=C\c3ccccc3Cl)cc2[nH]1 5678657 WIRDFHGOAXHYSC-HYKPSHSXSA-N 297.745 3.925 30 40 CHEB O=C1Nc2ccccc2/C1=C\C(=O)c1ccc(Cl)cc1 32169772 XGBNPLHPMFBPJP-UKTHLTGXSA-N 283.714 3.558 30 40 CHEB C[C@@H](C(=O)c1ccccc1)[N+](C)(C)Cc1ccccc1 1675114 NFOACWATQYMQGS-HNNXBMFYSA-N 268.380 3.534 30 40 CHEB O=C1/C(=C/c2cccnc2)CCC/C1=C\c1cccnc1 4762362 LYDLODGAUHPYGN-OTYYAQKOSA-N 276.339 3.697 30 40 CHEB O=C(c1ccccc1)[C@@H]1O[C@@H]1c1ccc(Cl)cc1 1389315 QZHVIBAUHZWGCS-CABCVRRESA-N 258.704 3.663 30 40 CHEB CN(CC#N)C(=O)[C@H](Sc1ccccc1)c1ccccc1 60294503 UOQGPBVNCFPJJJ-MRXNPFEDSA-N 296.395 3.502 30 40 CHEB COc1ccccc1CN/N=C(\C)c1ccc(C)cc1 20762323 FSUHGACXKAHFGD-XMHGGMMESA-N 268.360 3.517 30 40 CHEB CCCC[C@H](CC)[C@@H]1CC(=O)C=C(C)[C@@H]1C(=O)OCC 3881995 VOMWEKBBFUHRJE-BPUTZDHNSA-N 280.408 3.917 30 40 CHEB CCCc1ccc(O)c(/N=C/c2ccc([N+](=O)[O-])o2)c1 4550252 HADAUTVGXOIBBP-OQLLNIDSSA-N 274.276 3.597 30 40 CHEB CCCCCNC1=CC(=O)C[C@@H](c2ccccc2)C1 17511174 YSHXWVNUZDKYJC-HNNXBMFYSA-N 257.377 3.797 30 40 CHEB CCOc1ccc(/N=C/c2ccc(C(=O)OC)cc2)cc1 98087201 VXXIWULMWPUXCW-LDADJPATSA-N 283.327 3.623 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1c(F)cccc1F 665152418 LOUQMOIXQPYRCI-PHIMTYICSA-N 278.302 3.680 30 40 CHEB Cc1c(C#N)sc(/N=N/c2ccc(O)cc2)c1C#N 16249592 ILPMPKYHYAPUBQ-WUKNDPDISA-N 268.301 3.921 30 40 CHEB C=CCNc1nc(-c2ccc3c(c2)CCCC(=O)N3)cs1 30446865 ZNEVFBVJGMNWRN-UHFFFAOYSA-N 299.399 3.683 30 40 CHEB C/C(=N/OC(=O)Nc1ccc(Cl)cc1)c1ccco1 4105068 BMKQIRMLOVMLNU-SXGWCWSVSA-N 278.695 3.906 30 40 CHEB Cc1ccc2c(COc3ccc(C#N)cc3)cc(=O)oc2c1 5108559 WKRFDDVQUOVFGS-UHFFFAOYSA-N 291.306 3.552 30 40 CHEB Cc1occc1-c1nnc(SCc2ccccc2C#N)o1 8276999 AOZJBBACVAHNHD-UHFFFAOYSA-N 297.339 3.802 30 40 CHEB N#Cc1cccc(NC(=O)/C=C/c2ccc3ccccc3n2)c1 15738836 NZHMVFGUWVXQEX-ZHACJKMWSA-N 299.333 3.758 30 40 CHEB CCCCCCCCCCCC(=O)N[C@H](CC)C(=O)O 91297097 RSLJJRNCGLGZLT-CQSZACIVSA-N 285.428 3.887 30 40 CHEB N#CC1CCN(c2nc(-c3ccccc3)cs2)CC1 98071597 KTSVMKZSGOBSDS-UHFFFAOYSA-N 269.373 3.550 30 40 CHEB CC(=O)c1cc(C#N)c(SCOc2ccccc2)nc1C 496332 BSYJEGNKTGOCRW-UHFFFAOYSA-N 298.367 3.593 30 40 CHEB CCCCCCc1c(C#N)c(S)[nH]c(=S)c1C#N 1561199 HTVZARQOWPAORH-UHFFFAOYSA-N 277.418 3.899 30 40 CHEB C[C@]1(C(=O)/C=C/c2ccccc2)O[C@@H]1c1ccccc1 2326818 BUFDWJZETKCZNJ-CONOYDDESA-N 264.324 3.799 30 40 CHEB Cc1ccc([N+](=O)[O-])cc1/N=C/c1cccc([N+](=O)[O-])c1 2842558 XAPLJGILHAMKAX-OQLLNIDSSA-N 285.259 3.562 30 40 CHEB COc1ccc(C)cc1/C(C)=N/Nc1ccc(C(=O)O)cc1 8062879 JZJYAOIZXZZRGT-LDADJPATSA-N 298.342 3.538 30 40 CHEB COc1ccc(C#N)cc1OCc1ccccc1Cl 11860764 FVCPJTIBYCFQFF-UHFFFAOYSA-N 273.719 3.799 30 40 CHEB C[C@@H](c1ccc(F)cc1)N(C)C(=O)c1cccc(C#N)c1 12976035 HIFYKERALODNTM-LBPRGKRZSA-N 282.318 3.531 30 40 CHEB O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc(F)cc2)c1O 14921220 KOGVOOKKLMSIIU-FRKPEAEDSA-N 294.669 3.844 30 40 CHEB C[C@H](CN(C)C)C(=O)/C=C\c1ccc(Cl)c(Cl)c1 17142738 BLEGJHCRFBVFAC-ONRRBMGISA-N 286.202 3.773 30 40 CHEB CC1=CC(=NSc2ccc([N+](=O)[O-])cc2)C=C(C)C1=O 26787366 VNWHUFIEALUHPG-UHFFFAOYSA-N 288.328 3.518 30 40 CHEB C[C@@H](CCc1ccccc1)Nc1ccc(C#N)cc1N 44482527 OOBDSMSFFOYZIP-ZDUSSCGKSA-N 265.360 3.574 30 40 CHEB CC1(C)[C@@]2(c3ccccc3)[C@@H]3[C@H]([C@H]4O[C@H]34)[C@@]12c1ccccc1 101043601 XUXASCGAKCXBGC-DOVHUEEUSA-N 288.390 3.929 30 40 CHEB C[C@@H]1C[C@@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 263600769 KJERLNHLVKUCEM-JXAFZHKTSA-N 288.431 3.735 30 40 CHEB CCO/N=C(\C)c1sc2nc3ccccc3n2c1C 4024092 SWVWTYUEWDFMJA-CXUHLZMHSA-N 273.361 3.618 30 40 CHEB COc1cccc(/C=N/Nc2nc3ccccc3s2)c1 5352262 DAZJIYVWCMJULT-MHWRWJLKSA-N 283.356 3.751 30 40 CHEB Cc1cccc[n+]1[C@H]1CCc2c(ccc3ccccc23)C1=O 5734395 DGIZFBOOZDRTBH-IBGZPJMESA-N 288.370 3.806 30 40 CHEB CC(C)c1ccc(/C=C\C(=O)[C@H](C)CN(C)C)cc1 5759132 HHSNYYOFPQILIZ-KOTGUFOOSA-N 259.393 3.590 30 40 CHEB COc1ccc(C(=O)/C=C/c2ccccc2C)cc1 7939581 PPGBTEAHJFWWJI-FMIVXFBMSA-N 252.313 3.900 30 40 CHEB C[C@H]1CCC[C@@H](NC(=O)c2ccccc2SCC#N)C1 33183859 BZSPTDBNORWIMI-QWHCGFSZSA-N 288.416 3.611 30 40 CHEB CC(=O)Oc1ccc(/C=C2\Sc3ccccc3C2=O)cc1 33304783 XIOBFTGKFOVORM-YBEGLDIGSA-N 296.347 3.941 30 40 CHEB C=C(C)CN(CC)C(=O)c1nc(-c2cccs2)oc1C 40529919 NELRNGNAECTXEY-UHFFFAOYSA-N 290.388 3.750 30 40 CHEB C=CCCC(=O)c1c(F)c(F)c(F)c(F)c1F 165954551 LVBVLTMCXSWGMC-UHFFFAOYSA-N 250.166 3.531 30 40 CHEB COc1ccc(-n2cccc2/C=N/Nc2ccccc2)cc1 408955320 WVZVXYVNFXSKEU-XMHGGMMESA-N 291.354 3.932 30 40 CHEB C=CCc1cc(/C=N/O)cc(OC)c1OCc1ccccc1 409067268 PZLSNOAKPRHSMH-XDHOZWIPSA-N 297.354 3.811 30 40 CHEB Oc1cccc(NCC(F)(F)C(F)(F)C(F)(F)F)c1 1083811715 HSJFEEKDOBGDPU-UHFFFAOYSA-N 291.166 3.637 30 40 CHEB CN(C)c1ccc(/C=C2\Cc3ccccc3C2=O)cc1 84741 YCKZAOPKIOWTEH-RVDMUPIBSA-N 263.340 3.575 30 40 CHEB N#C[C@H]1c2ccccc2C=CN1C(=O)c1ccccc1F 104452 FASNABDNAHAYDM-INIZCTEOSA-N 278.286 3.517 30 40 CHEB O=C(ON=C1CCCC1)c1ccc(Br)cc1 143151 PARXRZGIFUFMBF-UHFFFAOYSA-N 282.137 3.536 30 40 CHEB C=CCOc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1 8555755 RKGYJOWSPOEZNB-UHFFFAOYSA-N 295.338 3.706 30 40 CHEB C=CCOc1c(Cl)cc(/C=C/C(=O)O)cc1Cl 12394676 IFHLYQDTXTXKHC-ONEGZZNKSA-N 273.115 3.656 30 40 CHEB C#Cc1cccc(NC(=O)c2c(F)cccc2Cl)c1 12975356 XQMBGJAQBJLLTN-UHFFFAOYSA-N 273.694 3.713 30 40 CHEB COC(=O)c1ccc(/C=C2\Sc3ccccc3C2=O)cc1 13945076 TZNOZLHUNLPGJK-GDNBJRDFSA-N 296.347 3.803 30 40 CHEB C=CCSc1nc(-c2ccccc2)nc(C)c1C(C)=O 27789633 QJYSNZNNANMSEU-UHFFFAOYSA-N 284.384 3.933 30 40 CHEB N#Cc1cc(N)ccc1Nc1cccc(OC(F)(F)F)c1 41020645 MBMJUNVASGQAJT-UHFFFAOYSA-N 293.248 3.783 30 40 CHEB CCc1ccc(C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)cc1 46440850 OIPOUDMEWPLZHF-CQSZACIVSA-N 289.338 3.615 30 40 CHEB COc1ccc(/C=C/C(=O)Cc2ccccc2)cc1 95921788 QDOHRTRAUGTBCW-JXMROGBWSA-N 252.313 3.520 30 40 CHEB CC(C)/N=C(/c1ccccc1)N(O)c1ccccc1 104113415 KSYIJXRYOLGDOA-MSUUIHNZSA-N 254.333 3.737 30 40 CHEB Cc1ccccc1N/C=C/C(=O)c1ccc([N+](=O)[O-])cc1 104255295 MWVNWOBEONJHQL-ZHACJKMWSA-N 282.299 3.712 30 40 CHEB CCN(CC)c1ccc(/N=C2\C=CC(=O)C(C)=C2)c(C)c1 104321241 ZQGLHFWKRCVHJX-XDJHFCHBSA-N 282.387 3.999 30 40 CHEB Cc1ccc(Cc2c(N)cc(C#N)n2C2CCCC2)cc1 225853193 SQEFERBVZLXXEQ-UHFFFAOYSA-N 279.387 3.956 30 40 CHEB CC(C)(C)c1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1 408749622 IBCDCWRYNMBQTG-ZDLGFXPLSA-N 298.346 3.733 30 40 CHEB Cc1cccc(/N=C\c2cccc(OCC(=O)O)c2)c1C 409212916 NJIRUOUIALZKSZ-ZDLGFXPLSA-N 283.327 3.517 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2c1ccc2ccccc2n1 664575134 FUSYPXJUJCUWAL-GASCZTMLSA-N 250.345 3.922 30 40 CHEB N#Cc1ccc(Oc2ccc(C(F)(F)F)cc2N)cc1 150624 GGDVOMIBNSCJAL-UHFFFAOYSA-N 278.233 3.952 30 40 CHEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/Nc1ccc(N)cc1 100362987 MIMWRPTUCQUBNS-VWCPWKCOSA-N 270.376 3.590 30 40 CHEB C=CCSc1ccccc1NC(=O)c1cc(C)no1 36394376 BCELHFYVBAQFGT-UHFFFAOYSA-N 274.345 3.513 30 40 CHEB COc1ccc([C@H]2CC(=O)C=C(NC3CCCC3)C2)cc1 17532698 JKWBWAWYXROHOO-CQSZACIVSA-N 285.387 3.558 30 40 CHEB O=C1/C(=C/c2cccc(O)c2)Oc2ccc(Cl)cc21 39842304 CALHKJQZBSNHRA-AUWJEWJLSA-N 272.687 3.662 30 40 CHEB CCC/C(Cl)=N/OC(=O)Nc1cccc(F)c1 73352406 VHYKGGYZKOXRQT-GDNBJRDFSA-N 258.680 3.727 30 40 CHEB Cc1ccc2[nH]c(=O)c(/C=N/C3CCCCC3)cc2c1 17196043 MUSKPRKBFWTUOT-WOJGMQOQSA-N 268.360 3.588 30 40 CHEB C[C@H](CN(C)C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1 1590717 BLEGJHCRFBVFAC-BREXMAIKSA-N 286.202 3.773 30 40 CHEB CC[C@@H]1[C@@H]2CCC3=CC(=O)CC[C@@H]3[C@@H]2CC[C@@]1(C)C(=O)O 6224460 XTYLGTOMVGQDQC-ZNFSNMQZSA-N 290.403 3.829 30 40 CHEB CCC1CCC(C(=O)Oc2ccc(C#N)c(F)c2)CC1 44136979 XKPXEPFCVKWEML-UHFFFAOYSA-N 275.323 3.819 30 40 CHEB N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H]1c1ccsc1 48231261 DVXRFEMHTMSHKQ-AWEZNQCLSA-N 299.355 3.869 30 40 CHEB CC1(C)C[C@@H]2C[C@](C)(CN2CC#Cc2ccccc2)C1 102454377 NJURUNKDWIPDJB-MJGOQNOKSA-N 267.416 3.939 30 40 CHEB C=CCNC(=O)c1ccccc1Nc1cccc(C)c1C 11639958 VDKDANXQFBQFAA-UHFFFAOYSA-N 280.371 3.963 30 40 CHEB Cc1nc(C2CC2)nc(SCc2cccc(F)c2)c1C#N 12950218 LXAHNJXTFFKUKO-UHFFFAOYSA-N 299.374 3.966 30 40 CHEB N#Cc1cc(NC(=O)c2cccs2)ccc1Cl 13986866 KBODLTYWJRUECR-UHFFFAOYSA-N 262.721 3.525 30 40 CHEB N#Cc1cnc2ccc(Cl)cc2c1Br 85386488 PPMIWQLJKSIMGY-UHFFFAOYSA-N 267.513 3.522 30 40 CHEB Cc1cccc(Oc2c(N)cc(C#N)n2CC(C)C)c1 225879838 RLUCEZYCZWPUFB-UHFFFAOYSA-N 269.348 3.699 30 40 CHEB Cc1csc([C@@H](C#N)C(=O)c2cc(C)n(C3CC3)c2C)n1 97048950 AEVKTXJRULALAF-AWEZNQCLSA-N 299.399 3.695 30 40 CHEB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O 16921576 OKJCFMUGMSVJBG-MISPCMORSA-N 288.431 3.735 30 40 CHEB endogenous,in-man N#CCc1cc(C(F)(F)F)cc(Br)c1F 575689876 JSSKDHYHTXKOJT-UHFFFAOYSA-N 282.034 3.673 30 40 CHEB CCC(=O)c1ccc(OCc2ccc(C#N)cc2)cc1 2646796 PFCLEGQIQHHHOL-UHFFFAOYSA-N 265.312 3.730 30 40 CHEB CC(C)[C@H](NC(=O)c1ccc(C#N)cc1)c1cccs1 7078167 OLFCKIZMHCZKNX-HNNXBMFYSA-N 284.384 3.747 30 40 CHEB O=C1C=C(Nc2ccc(Cl)cc2)C(=O)c2ccccc21 77289 ZRDKVGHUNKZIOR-UHFFFAOYSA-N 283.714 3.715 30 40 CHEB Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)c(C)c1 557965 QCYYQCMFMMBJLJ-UHFFFAOYSA-N 296.395 3.978 30 40 CHEB C=C(Cc1ccccc1)[C@H](C(=O)OC)c1ccccc1 1681778 IPLWRJDDWHHKQT-KRWDZBQOSA-N 266.340 3.742 30 40 CHEB CS/C(S)=N\c1nc2ccc(C)cc2s1 6490959 YZRYYRRLWJOFEZ-UHFFFAOYSA-N 254.405 3.885 30 40 CHEB Cc1cccc(C)c1NC(=O)/C=C/c1ccccc1C#N 58377736 VNDHKMQWCSCRLS-ZHACJKMWSA-N 276.339 3.827 30 40 CHEB Cc1csc(N/N=C/c2ccccc2Cl)n1 4038825 NFMRZNMQMTXSTI-AWNIVKPZSA-N 251.742 3.551 30 40 CHEB Cc1ccc(C(=O)n2cc(C#N)c3ccccc32)cc1 49848289 JGEOJBSTMXJIIF-UHFFFAOYSA-N 260.296 3.510 30 40 CHEB C=CC[C@@H]1N(C(=O)CCc2ccccn2)CCCC1(C)C 278343126 JEXKFYBUBZGVFG-INIZCTEOSA-N 286.419 3.608 30 40 CHEB CN(C)c1ccc(N/C=C2\CCCCCC2=O)cc1 6027049 NVSNAILYZCNGKL-OUKQBFOZSA-N 258.365 3.582 30 40 CHEB C[Si](C)(C)C#Cc1ccccc1O[C@H]1CCCCO1 169909907 PMTUMDNRSCUUES-INIZCTEOSA-N 274.436 3.821 30 40 CHEB COC(=O)c1cccc(/N=C/c2cc(C)c(O)c(C)c2)c1C 6500878 RUHGCXKZQVDHBW-VXLYETTFSA-N 297.354 3.855 30 40 CHEB N#Cc1c(-c2ccccc2)cn(-c2ccc(F)cc2F)c1N 15108228 VYWPBQOVKZSQDP-UHFFFAOYSA-N 295.292 3.876 30 40 CHEB C[C@@H]1CCc2c(sc(NC(=O)C(C)(C)C)c2C#N)C1 570348 YCKHYXLLWWZYJB-SECBINFHSA-N 276.405 3.729 30 40 CHEB COc1ccc(/N=C/c2ccc(Cl)s2)cn1 563795 WPENOOVXCCFKMJ-NTUHNPAUSA-N 252.726 3.556 30 40 CHEB CCCSc1nc2ccc(OC)cc2cc1C#N 4125447 DJMXKXCQLFIEBS-UHFFFAOYSA-N 258.346 3.617 30 40 CHEB Cc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1C 6647438 OIXZNNGJCUQUOF-UXBLZVDNSA-N 252.313 3.905 30 40 CHEB N#C[C@@H](C(=O)CC1=CCCCC1)c1nc2ccccc2[nH]1 84583246 DKIYHHZEPQFBCV-ZDUSSCGKSA-N 279.343 3.630 30 40 CHEB C[C@H](c1ccc(F)cc1)[S@@](=O)CCCC(C)(C)C#N 83079952 FMLVWECCVYWMTD-CWTRNNRKSA-N 281.396 3.965 30 40 CHEB Cc1ccccc1-c1ccc(B2OC(C)(C)C(C)(C)O2)o1 198093838 JLGMRAHOSCGJQS-UHFFFAOYSA-N 284.164 3.554 30 40 CHEB CCOC1=C/C(=C2\C=CC=[S+]2)Oc2ccc(Cl)cc21 334157830 ABKZIDOOHZAHSK-PFONDFGASA-N 291.779 3.776 30 40 CHEB O=C1Nc2ccccc2/C1=C/C(=O)c1ccc(Cl)cc1 33956 XGBNPLHPMFBPJP-LCYFTJDESA-N 283.714 3.558 30 40 CHEB Cc1c(Cl)cccc1NC(=O)c1cccc(C#N)c1 3518714 CKSIIYWAEXTCDZ-UHFFFAOYSA-N 270.719 3.772 30 40 CHEB Cc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)o1 4192050 XXURVONXIXWFJN-JXMROGBWSA-N 255.317 3.550 30 40 CHEB CC1=NN([C@H](C#N)c2c[nH]c3ccccc23)C(C)(C)C1 4725084 PNVLNPRFNAJQFZ-OAHLLOKOSA-N 266.348 3.593 30 40 CHEB N#C[C@H]1C(=S)N=C(C(F)(F)F)C=C1c1ccc(F)cc1 2534813 ZLLVXEGUAAGAPD-SNVBAGLBSA-N 298.264 3.693 30 40 CHEB CC(C)Oc1ccc(C(=O)Nc2sccc2C#N)cc1 2692904 ZKGTZNMQTBERCA-UHFFFAOYSA-N 286.356 3.659 30 40 CHEB C[C@@H]1CC(=O)C=C(Nc2ccccc2Br)C1 5587062 RDQSPFDYPQPHMZ-VIFPVBQESA-N 280.165 3.744 30 40 CHEB C[C@H](C#N)OC(=O)c1sc2cc(F)ccc2c1Cl 7654799 OICVIQWNSVUGCG-ZCFIWIBFSA-N 283.711 3.763 30 40 CHEB [N-]=[N+]=Nc1cc([N+](=O)[O-])cc2snc(Cl)c12 15188360 XRIHIAWOIDUVEM-UHFFFAOYSA-N 255.646 3.800 30 40 CHEB C=C(Cl)Cn1nc(-c2cccc3ccccc23)ccc1=O 44921128 QLYWGNPPPDWYRP-UHFFFAOYSA-N 296.757 3.816 30 40 CHEB CC(C)c1cnc(SC[C@@H](C#N)CCC#N)n1C1CC1 96417586 RQMXOXGKXIBHIH-GFCCVEGCSA-N 288.420 3.877 30 40 CHEB CC1(C)C[C@H]2C[C@@](C)(CN2c2ccc([N+](=O)[O-])cc2C#N)C1 102608615 WGHJCYLUZFHXRZ-WMLDXEAASA-N 299.374 3.871 30 40 CHEB OC1=C/C(=N\c2ncn[nH]2)C[C@H](c2ccc(Cl)cc2)C1 104150585 GDRFAWIGPPWIBX-ORHXRLAQSA-N 288.738 3.550 30 40 CHEB CC(C)=CC(=O)c1ccc(Br)cc1C 169163195 UBFDXEAAEPWOHP-UHFFFAOYSA-N 253.139 3.906 30 40 CHEB CC(C)COc1ccc(NC(=O)C(C)(C)C)cc1C#N 225785373 LZGZBOIUEJDVDK-UHFFFAOYSA-N 274.364 3.578 30 40 CHEB Cc1cccc(Cn2nc(C3CCCCC3)c(C#N)c2N)c1 225844891 IKMRUWIPUJVXKD-UHFFFAOYSA-N 294.402 3.741 30 40 CHEB CCCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)F 1565660579 JFFWSUXOCHJEJA-UHFFFAOYSA-N 284.171 3.553 30 40 CHEB C=C(C)[C@@H]1CC=C(C)/C(=N\NC(=S)NC2CCCC2)C1 103425896 ZDTKHRNWSIKTMV-ZLMULJHYSA-N 291.464 3.682 30 40 CHEB COc1ccc(C(=O)/C=C/c2cccc(C)c2)cc1OC 7744420 IYSXHUBQWCALEV-VQHVLOKHSA-N 282.339 3.908 30 40 CHEB N#Cc1ccc(C(=O)N[C@@H]2CC[C@H]3CCCC[C@@H]3C2)cc1 24231707 JPXIORIYKBSQLA-DJIMGWMZSA-N 282.387 3.647 30 40 CHEB O/N=C1/c2ccccc2-c2cccc(Br)c21 104109058 AIBKDTNOCYCGQH-SQFISAMPSA-N 274.117 3.656 30 40 CHEB C#CCNCc1cccc(OCc2ccccc2Cl)c1 25638967 KVDMVCCFGGHXDP-UHFFFAOYSA-N 285.774 3.642 30 40 CHEB C[P+](C)(N)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 105604833 QZCOPQNOMGBFHO-JYBOHDQNSA-N 291.193 3.624 30 40 CHEB Cc1cc(-c2ccc(Cl)cc2Cl)c(C#N)c(=O)[nH]1 13639029 RHPYWFJFFJOGQW-UHFFFAOYSA-N 279.126 3.529 30 40 CHEB N#Cc1cc(-c2cccc(C(F)(F)F)c2F)ccn1 117574752 CZERDHISHUZPPB-UHFFFAOYSA-N 266.197 3.778 30 40 CHEB Cc1ccc(/N=C\c2ccc3c(c2)OCO3)cc1C 95920282 VDGKCGWQXUPNSS-MFOYZWKCSA-N 253.301 3.783 30 40 CHEB CCN1c2cc(C)c(C=NO)cc2[C@H](C)CC1(C)C 250402852 ZGTYZVKJRZAYDT-GFCCVEGCSA-N 260.381 3.915 30 40 CHEB COc1ccc(OC)c(/C=C2\Cc3ccccc3C2=O)c1 6017988 AQIGYOBITVDOJL-GXDHUFHOSA-N 280.323 3.526 30 40 CHEB CCCOc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1 17368371 ITGWUWSMMPHOGD-UHFFFAOYSA-N 294.354 3.794 30 40 CHEB O=C1C=C(NCCc2cccs2)C[C@H](c2ccco2)C1 9356332 HZYAUSDKEHEUBU-LBPRGKRZSA-N 287.384 3.504 30 40 CHEB CCn1c(/C=N/Cc2ccccc2)nc2ccccc21 509762 WLOQOKXGLOYWSS-QGOAFFKASA-N 263.344 3.675 30 40 CHEB N#CC(C#N)[C@H](CC(=O)c1ccc(F)cc1)c1ccccc1 2478207 KMQCNCUIBNCUCT-QGZVFWFLSA-N 292.313 3.846 30 40 CHEB COc1ccc([C@H](C)/N=C/c2ccccc2O)cc1OC 57411811 KICWJLCCKPSPAG-HWQJWEFDSA-N 285.343 3.590 30 40 CHEB C[C@@H](N/C(=N\C1CC1)NCc1ccccc1)c1ccccc1 72271848 ARPJEJKCCNNEMB-OAHLLOKOSA-N 293.414 3.645 30 40 CHEB O=C(Nc1cccc(C#Cc2cccs2)c1)c1ccco1 12928821 RAQJEVCZNJHWFC-UHFFFAOYSA-N 293.347 3.993 30 40 CHEB CCC(=O)C1=C(O)[C@@H](c2ccccc2)C(C)(C)CC1=O 4025274 YHGZEZKUEMFPNZ-OAHLLOKOSA-N 272.344 3.560 30 40 CHEB N#Cc1cc(-c2ccc(F)cc2C(F)(F)F)ccn1 117579536 YCNGJGNRFWTJST-UHFFFAOYSA-N 266.197 3.778 30 40 CHEB C#CCOc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1 8570378 OOXKSVVHZXPKNM-UHFFFAOYSA-N 299.757 3.913 30 40 CHEB Cc1ccc(C(C)(C)C(=O)[C@H](C#N)c2nc(C)cs2)cc1 75127440 SSJBPLJXJYGCPO-AWEZNQCLSA-N 298.411 3.914 30 40 CHEB N#Cc1cc(N)ccc1Nc1ccc(Cl)c(F)c1 42577935 KHUQEXKTRSEQAP-UHFFFAOYSA-N 261.687 3.677 30 40 CHEB CCCCCn1c(C#N)cc(N)c1Oc1cccc(OC)c1 225883865 ZSBARBAWRUNTOG-UHFFFAOYSA-N 299.374 3.933 30 40 CHEB CN(CC(F)(F)F)C(O)=Nc1cccc2ccsc12 330031918 FXTJCIJVJSBXAA-UHFFFAOYSA-N 288.294 3.941 30 40 CHEB O=C(Cc1cc(C(F)(F)F)ccc1F)C(F)(F)F 84935220 HUQGUZFOFUPUNE-UHFFFAOYSA-N 274.135 3.518 30 40 CHEB CCCCCC[C@@](C)(O)C#Cc1cc(OC)cc(OC)c1 95631998 GZSKKADCAKQHMO-GOSISDBHSA-N 290.403 3.777 30 40 CHEB Fc1ccc2[nH]c(C(F)(F)F)nc2c1OC(F)(F)F 169804832 OHGIJELBVMYRLZ-UHFFFAOYSA-N 288.122 3.619 30 40 CHEB N#Cc1c(/N=C/c2nc3ccccc3[nH]2)sc2c1CCC2 5635516 LQDFQZOMXGHNRK-GIJQJNRQSA-N 292.367 3.735 30 40 CHEB COc1cccc(C(=O)/C=C/Nc2ccccc2C)c1 328002 HBYDDWLBMPEGKO-ZHACJKMWSA-N 267.328 3.812 30 40 CHEB C/C(O)=N/c1nc(SCc2cccc3ccccc23)n[nH]1 2451027 RLINZLNCPQHPID-UHFFFAOYSA-N 298.371 3.858 30 40 CHEB aggregator N#Cc1ccc(OCc2coc(-c3cccs3)n2)cc1 9498050 AVBLUTSZYOKALS-UHFFFAOYSA-N 282.324 3.854 30 40 CHEB Clc1ccc2nc(N/N=C/c3ccoc3)oc2c1 13551183 DNSCQNNKALIYPX-MKMNVTDBSA-N 261.668 3.520 30 40 CHEB CN(Cc1cccnc1)c1ccc(C(F)(F)F)cc1C#N 36771612 UFXUTWSVMCHMRM-UHFFFAOYSA-N 291.276 3.608 30 40 CHEB N#CCCSc1ccccc1NC(=O)C[C@H]1C=CCC1 95953541 VTHCECLYTKRFSP-ZDUSSCGKSA-N 286.400 3.987 30 40 CHEB N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1N1CCCCC1 96346428 HKPXMLRTCAABJT-LSDHHAIUSA-N 293.370 3.808 30 40 CHEB CCOC(=O)[C@@H](/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)CC 100366848 FWRBSMDCBOIVDL-GERVUAIDSA-N 278.392 3.527 30 40 CHEB O/N=C/c1ccccc1OCc1cccc(Cl)c1 103843914 CTDJIUDKAYVCNI-CXUHLZMHSA-N 261.708 3.727 30 40 CHEB CC1=NOC(=O)/C1=C\c1cccc(OCc2ccccc2)c1 409067225 ONPQZIUMBNILAV-BOPFTXTBSA-N 293.322 3.582 30 40 CHEB CCOP(=O)(OCC)Oc1cc(C)c(C#N)c(C)c1 1719942 LEJMBEYFSGEQQB-UHFFFAOYSA-N 283.264 3.735 30 40 CHEB CCOP(=O)(OCC)O/N=C(\C)c1ccc(F)cc1 4963891 PEXHJFAYRHVMGN-GXDHUFHOSA-N 289.243 3.747 30 40 CHEB C#CCOc1ccccc1/C=N/c1ccc(OCC)cc1 6962602 FELIOTSDQGCWTP-XMHGGMMESA-N 279.339 3.848 30 40 CHEB CCCn1c(-c2ccccc2)cc(SC)c(C#N)c1=O 1388923 OFNMEOBKIXDRHH-UHFFFAOYSA-N 284.384 3.519 30 40 CHEB O=[N+]([O-])c1ccc(/C=N\C23CC4CC(CC(C4)C2)C3)cc1 100478721 AKPYBCMNDWXYSG-WQRHYEAKSA-N 284.359 3.983 30 40 CHEB CN(C)c1ccc(/C=N/Nc2ccccc2Cl)cc1 6319881 XWHQHIMQWIFIMS-GZTJUZNOSA-N 273.767 3.852 30 40 CHEB Cc1cccc(N[C@H](C)C(=O)Nc2cccc(C#N)c2)c1C 7042177 ZSHZVPHBBINSCR-CQSZACIVSA-N 293.370 3.614 30 40 CHEB C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 4887119 UMDCOKNNLDEKJB-DYKIIFRCSA-N 286.415 3.655 30 40 CHEB biogenic,in-vitro O=C1CCCC/C1=C/c1ccc(Br)cc1 31861564 YUBREKBGODHJOS-LUAWRHEFSA-N 265.150 3.976 30 40 CHEB CC(=NNC(=S)Nc1cccc(C)c1)c1ccccc1 252444372 MCJIXNUKGJCWRD-UHFFFAOYSA-N 283.400 3.706 30 40 CHEB CCN(CC)CC#Cc1cc(Cl)cc(Cl)c1 95632924 UHFINIKATZLXRO-UHFFFAOYSA-N 256.176 3.687 30 40 CHEB N#Cc1ccc(CN2CCSc3ccccc32)cc1 16556252 LHSOHAUOWAGGBT-UHFFFAOYSA-N 266.369 3.671 30 40 CHEB C=C(C)COc1ccccc1C(OCC)OCC 1583830 MKLWUDVEKGJFAR-UHFFFAOYSA-N 250.338 3.713 30 40 CHEB CCCCN/C(C)=C1/Sc2ccc(OCC)cc2C1=O 101151861 CQFUQZBYDLOSQZ-LFIBNONCSA-N 291.416 3.995 30 40 CHEB O=C1/C(=C\c2cc3ccccc3nc2Cl)N2CCC1CC2 32541284 ITRZHANRVKOHDW-XNTDXEJSSA-N 298.773 3.524 30 40 CHEB CC1(C)CC(=O)C(Sc2ccccc2C(=O)O)=C(O)C1 344135 FEDZUMAPIQOOTL-UHFFFAOYSA-N 292.356 3.636 30 40 CHEB C=CCN(CC=C)C(=O)c1ccc(C(C)(C)C)cc1 2747235 DSUFIHMUJOQIFO-UHFFFAOYSA-N 257.377 3.798 30 40 CHEB O=C1C=CC(=C(c2ccccc2)c2ccc(O)cc2)C=C1 4726295 IWNZKMGBKBEPSO-UHFFFAOYSA-N 274.319 3.889 30 40 CHEB O=[N+]([O-])c1ccc([C@H]2CN/C(=N\c3ccccc3)S2)cc1 3226992 NDDIFCAPHPKLIU-CQSZACIVSA-N 299.355 3.660 30 40 CHEB in-vitro C#Cc1cccc(NC(=O)/C=C/c2cc(C)ccc2OC)c1 36660995 AIZUWEOQJWFIIO-PKNBQFBNSA-N 291.350 3.637 30 40 CHEB C#CCOc1ccc(CNc2cccc(C)c2C)cc1 409115529 JOOAYIYNKXQKCY-UHFFFAOYSA-N 265.356 3.928 30 40 CHEB COc1ccc(-n2cccc2/C=N\c2ccccc2O)cc1 408849640 XHXJWZRDCHMSST-UYRXBGFRSA-N 292.338 3.942 30 40 CHEB N#CCCCCCN1CCN(c2cccc(Cl)c2)CC1 1562716 HYTLMHQGKNFGEL-UHFFFAOYSA-N 291.826 3.546 30 40 CHEB CCCCCCCCOc1ccc([C@H](N)CC(=O)O)cc1 3153719 INDITZAUKPWKKM-MRXNPFEDSA-N 293.407 3.900 30 40 CHEB CC1(C)CS/C(=N\c2cccc(C(F)(F)F)c2)N1 3426664 CIZBLFDLXGYQGQ-UHFFFAOYSA-N 274.311 3.808 30 40 CHEB O=C(/C=C/c1ccsc1)c1ccc(N2CCCC2=O)cc1 5231549 NZJSMKRWPMGYSJ-FPYGCLRLSA-N 297.379 3.771 30 40 CHEB CC(C)Oc1cccc(/C=N/Nc2ccccc2C(=O)O)c1 11905640 CEMNPFCKYQTCBW-WOJGMQOQSA-N 298.342 3.618 30 40 CHEB O=C1CCC/C1=N\Nc1ccc(OCc2ccccc2)cc1 12436499 PZDUIOPDWHBIJJ-LVZFUZTISA-N 294.354 3.787 30 40 CHEB Cc1ccc(-c2cc(-c3ccc(F)cc3)c(C#N)c(N)n2)o1 19847952 VUXMBFOATLUHLZ-UHFFFAOYSA-N 293.301 3.910 30 40 CHEB CCCCOc1ccc(CNc2oc(C)nc2C#N)cc1 80343815 RUIKCKQYLWWRDR-UHFFFAOYSA-N 285.347 3.646 30 40 CHEB CCO[C@H](C)OCC#Cc1ccc(OC(C)(C)C)cc1 95631427 SXCKAYOZMMJRRC-AWEZNQCLSA-N 276.376 3.615 30 40 CHEB C=C(C)CS[C@@H](C)C(=O)Nc1ccc(C(C)=O)cc1 96448036 UUMJCMBJOLCXMS-LBPRGKRZSA-N 277.389 3.526 30 40 CHEB FC1(F)C(F)(F)[C@@](F)(Cl)[C@](F)(Cl)C1(F)F 103529434 UMMLBZUMYNNRAK-JCYAYHJZSA-N 282.945 3.715 30 40 CHEB FC(F)(F)/C=C/C(F)(F)C(F)(F)C(F)(F)F 103531339 BRHMFXVXLONVKC-OWOJBTEDSA-N 264.062 3.938 30 40 CHEB CCCCCCCCC(=O)Oc1ccc(CO)cc1 1772820773 ULPBTNLJVUCZJD-UHFFFAOYSA-N 264.365 3.835 30 40 CHEB Cc1cc(C)c(C#N)c(Nc2ccc(Cl)cc2)n1 198390 PDRCKTPWMPITGN-UHFFFAOYSA-N 257.724 3.967 30 40 CHEB Cc1cc(O)c(/N=C/c2cccc(F)c2O)cc1C 225297 OORWBADILQSRCW-CAOOACKPSA-N 259.280 3.604 30 40 CHEB C=CCn1c(-c2ccccc2)cc(-c2ccccc2)nc1=O 383235 GJNFZFHPHWCEGN-UHFFFAOYSA-N 288.350 3.763 30 40 CHEB COc1ccc2c(c1)O/C(=C\c1sccc1C)C2=O 535827 MVUPMRNRHOXJLE-JYRVWZFOSA-N 272.325 3.681 30 40 CHEB O=C1C=C2c3ccccc3C[C@H]2[C@@H](c2ccccc2)C1 1017372 RWUGLYBNPDTXKJ-MSOLQXFVSA-N 260.336 3.999 30 40 CHEB CC1=C2c3c(C)ccc4ccc(C)c(c34)[C@]2(O)[C@@H](C)C1=O 1654063 BBRNUTRKWSLVBB-HXPMCKFVSA-N 278.351 3.650 30 40 CHEB CCCCCCCCC[C@@H]1OC[C@H](COCC)O1 1676089 MLLVLMAYMFVOSY-LSDHHAIUSA-N 258.402 3.905 30 40 CHEB COc1ccc(C(=O)/C=C/Nc2ccccc2OC)cc1 2489761 WIKLPVIRZXEDDI-VAWYXSNFSA-N 283.327 3.512 30 40 CHEB N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc2cccnc12 2543558 PQJTWTDCTFSLBT-UHFFFAOYSA-N 291.266 3.807 30 40 CHEB COc1ccc(O)c(/C=N/Nc2ccc(C)c(Cl)c2)c1 4924584 MGSXNIKSDFXQCE-RQZCQDPDSA-N 290.750 3.809 30 40 CHEB CC(C)n1nc(Cc2cccc3ccccc23)c(C#N)c1N 12480515 YKMWDVAUYOVPIK-UHFFFAOYSA-N 290.370 3.662 30 40 CHEB COc1cc(/C=N\O)ccc1OCc1ccccc1Cl 18251319 KRTDFHGFQAZYDV-MFOYZWKCSA-N 291.734 3.736 30 40 CHEB Clc1ccc(/C=N\Nc2ccccn2)cc1Cl 107828209 PJFHCTPYWZVYAF-PXNMLYILSA-N 266.131 3.834 30 40 CHEB COc1ccccc1Oc1c(N)cc(C#N)n1C1CCCC1 225883275 YSLDOBWUPSIRHJ-UHFFFAOYSA-N 297.358 3.858 30 40 CHEB C=CCN(Cc1ccccc1)[C@@H]1CCC[C@@]1(O)C(=C)C 226086366 GDXFQHGXAXSNGL-QZTJIDSGSA-N 271.404 3.534 30 40 CHEB C=CCOC(=O)c1ccc2[nH]c(-c3ccccc3F)nc2c1 226235813 WXTWQNAUEADZOY-UHFFFAOYSA-N 296.301 3.712 30 40 CHEB C=CCN(CC=C)C(=O)Nc1ccc2nc(C)sc2c1 479781 OAKLPCNCHIPBBS-UHFFFAOYSA-N 287.388 3.811 30 40 CHEB CO/N=C/c1ccc(-c2cc(C(F)(F)F)ccn2)cc1 22873207 STXMSQNKRAANNI-DJKKODMXSA-N 280.249 3.748 30 40 CHEB CCCCCCCCCC1OCC(C)([N+](=O)[O-])CO1 100301428 CJWLFEFZUASAAL-UHFFFAOYSA-N 273.373 3.535 30 40 CHEB Cc1cc(C(=O)CC#N)c(C)n1-c1ccc(Cl)cc1 3361065 LIYAMILFMNETHF-UHFFFAOYSA-N 272.735 3.844 30 40 CHEB COc1cc(C(=O)/C=C/c2ccc(F)c(F)c2)ccc1O 8322739 ZVVPHQHLRMLTEN-ZZXKWVIFSA-N 290.265 3.575 30 40 CHEB Cc1cc(C#N)c(C)n1-c1ccc([N+](=O)[O-])cc1Cl 223713098 QVFBWSRTHCCZGA-UHFFFAOYSA-N 275.695 3.527 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1ccc(C)cc1 664444380 KUBRZWQWVVHDIN-GASCZTMLSA-N 256.349 3.710 30 40 CHEB N#Cc1ccc(OCc2cccc3cccnc23)cc1 11298643 KXYSTCXAKLVIER-UHFFFAOYSA-N 260.296 3.685 30 40 CHEB O/N=C/c1cccnc1Sc1ccc(Cl)cc1 100468452 YXHNXLMYDOJIGJ-OVCLIPMQSA-N 264.737 3.694 30 40 CHEB Cc1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1F 65477 BJPXJAFSEYAMBL-CXUHLZMHSA-N 258.252 3.793 30 40 CHEB CCOc1ccc(-c2nc(C#N)c(N3CCCCC3)o2)cc1 529208 JAZQBSOYACSTFE-UHFFFAOYSA-N 297.358 3.602 30 40 CHEB CSc1ccc(/C=N/Nc2nncc3ccccc23)cc1 4659170 HXNOSPRWRIQFFT-LICLKQGHSA-N 294.383 3.798 30 40 CHEB N#Cc1cccc(C(=O)N[C@H]2CCSc3ccccc32)c1 5425878 WWFHRTHVWZEWFS-HNNXBMFYSA-N 294.379 3.525 30 40 CHEB C=CCN(C(=O)c1ccncc1)c1nc2ccccc2s1 8987212 SPAAPWPBIIMVBM-UHFFFAOYSA-N 295.367 3.524 30 40 CHEB N#Cc1cccc(CSc2ccccc2C(=O)O)c1 12812196 ZUCMPWPGWUCFKR-UHFFFAOYSA-N 269.325 3.549 30 40 CHEB C1=C[C@H]2/C(=N\Nc3nc4ccccc4s3)C[C@@H]2C1 14543939 BTXSZCRXTAREAT-DPMRKILTSA-N 255.346 3.660 30 40 CHEB CN/C(=N/c1ccc(Cl)cc1F)c1cccs1 25573337 JKQSZJVCNRTQNI-UHFFFAOYSA-N 268.744 3.838 30 40 CHEB Cc1cc(Cl)ccc1Nc1ccc(C#N)cc1N 82567717 UXWVCUNOQUPSTN-UHFFFAOYSA-N 257.724 3.846 30 40 CHEB CC(C)SCC(=O)Nc1ccccc1SCCC#N 95953463 XVKVLSFCDCAHKU-UHFFFAOYSA-N 294.445 3.772 30 40 CHEB N#C/C(=N\Nc1ccc(Cl)cc1)C(=O)c1ccccc1 100480545 XUVHXSZZCICDTF-XMHGGMMESA-N 283.718 3.514 30 40 CHEB Cc1nc(C)n([C@@H]2/C(=N/O)[C@H]3CC[C@H]2C3)c1-c1ccccc1 100932659 LIPPNBQYWXZNKB-NFKBXOELSA-N 295.386 3.968 30 40 CHEB COc1ccc(OC)c(/C=N/c2oc(C)c(C)c2C#N)c1 101673853 SQOWXSMEMLYJFH-GIJQJNRQSA-N 284.315 3.536 30 40 CHEB CCOC(=O)c1ccccc1N/C=C\C(=O)c1ccccc1 104727087 DCNKJXLPKXNBHR-SEYXRHQNSA-N 295.338 3.672 30 40 CHEB C#CCOc1ccc(C(=S)N2CCCCC2)cc1Cl 108007706 GQOBEKQTDSFBLV-UHFFFAOYSA-N 293.819 3.513 30 40 CHEB C=CCOC(=O)c1cccc(OCc2ccc(F)cc2)c1 216800202 WYVZWEUJMAWTJA-UHFFFAOYSA-N 286.302 3.748 30 40 CHEB N#Cc1c(NC(=O)c2cccnc2)sc2c1CCCCC2 38317 SSPOMKPGMRALEV-UHFFFAOYSA-N 297.383 3.536 30 40 CHEB COc1cc(OC)c(C#N)c(SCc2ccccc2)c1 82061 UZMNYMCWOGFEDI-UHFFFAOYSA-N 285.368 3.868 30 40 CHEB COc1ccc(/N=C/c2ccc3ncccc3c2)cc1N 3256990 YXTLUAIDCGVTOP-RGVLZGJSSA-N 277.327 3.576 30 40 CHEB COc1cccc(/C=N/Cc2cccc(Cl)c2)c1O 5287506 NVPKWRNIVYSQFZ-LICLKQGHSA-N 275.735 3.673 30 40 CHEB Cc1cccc(C)c1NC(=O)/C=C/c1ccc(C#N)cc1 9254694 ZLOQLUDUUCJBMM-ZHACJKMWSA-N 276.339 3.827 30 40 CHEB Cc1ccc(F)cc1NC(=S)Nc1ccc(C#N)cc1 71761578 LUGWJRUJKRZBHV-UHFFFAOYSA-N 285.347 3.815 30 40 CHEB C=CCOC(=O)c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 73640161 OOAZWVYETADTMK-UHFFFAOYSA-N 287.271 3.506 30 40 CHEB N#Cc1ccc(N[C@@H](CCO)c2cccs2)cc1Cl 77236046 NADSZJXQXLTNDQ-ZDUSSCGKSA-N 292.791 3.809 30 40 CHEB O=C1ON=C(c2ccccc2)/C1=C/Nc1ccc(Cl)cc1 100329326 YTHOKWNSDCDTRB-UVTDQMKNSA-N 298.729 3.597 30 40 CHEB Cc1nn(-c2ccccc2)c(C)c1/C=N\Nc1ccccc1 409000071 MJSIADMRBURFHN-UYRXBGFRSA-N 290.370 3.935 30 40 CHEB CCCCCCCCC(=O)C(=O)c1ccc(O)cc1O 1563305 WDIFCFDQBXPIKJ-UHFFFAOYSA-N 278.348 3.600 30 40 CHEB CCOc1ccccc1/N=C/c1ccc(OC)c(OC)c1 103751963 PLXHZZLCELDBSS-LDADJPATSA-N 285.343 3.853 30 40 CHEB C[C@@H]1CCC/C(=C/Nc2ccc(Cl)c([N+](=O)[O-])c2)C1=O 409179050 PNWWHTXDWPALEO-URLRMUCDSA-N 294.738 3.933 30 40 CHEB CCc1ccc(/N=C/c2ccc(O)c(OC)c2)cc1 408721301 OELQQNLBYQAGEE-GZTJUZNOSA-N 255.317 3.714 30 40 CHEB COc1ccc(C(=O)/C=C/Nc2cc(C)ccc2OC)cc1 409052655 HORBRZJXWLWVLR-ZHACJKMWSA-N 297.354 3.821 30 40 CHEB C[C@@H](NC(=O)C1(C#N)CCCCC1)c1ccccc1Cl 44385584 ORDUHFDGDSAZSY-GFCCVEGCSA-N 290.794 3.991 30 40 CHEB COc1cc(OC)cc(C(=O)/C=C/c2ccccc2)c1 72109655 UPKRPKNJCSFWOR-CMDGGOBGSA-N 268.312 3.600 30 40 CHEB COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)/C(=N\N)CC[C@H]12 251862046 SOXXAISJFSZAOS-QEOBUOAESA-N 298.430 3.866 30 40 CHEB CCOc1ccc(/N=C\c2cccc(OC)c2)cc1 3205604 QUWQPQBAVOCNQL-ATVHPVEESA-N 255.317 3.845 30 40 CHEB COc1cc(Cl)cc(/C=N/Nc2ccccc2)c1O 6380663 LMZFVIJANSJRJV-CXUHLZMHSA-N 276.723 3.500 30 40 CHEB CC(=O)Nc1ccc([C@@H](C#N)[C@H](C#N)c2ccccc2)cc1 1598813 XSRMNWACUXJOBY-QZTJIDSGSA-N 289.338 3.560 30 40 CHEB CO/N=C1\C[C@@H](C)Cc2nnc(-c3ccc(F)c(C)c3)cc21 5212286 CUSRGEAFLNBMJW-JGUYYCHDSA-N 299.349 3.524 30 40 CHEB CCOc1ccc(/C=N/NCc2ccccc2Cl)cc1 8811310 LWFRGUNSQWIOGA-WOJGMQOQSA-N 288.778 3.862 30 40 CHEB Cc1cccc(C(=O)/C=C/Sc2ccccn2)c1 13208404 ZUGFAQBWAJIGNB-CSKARUKUSA-N 255.342 3.879 30 40 CHEB C(=N\Nc1nc2ccccc2s1)\c1ccccc1 31719485 WVRVVJMZWWJYEM-GDNBJRDFSA-N 253.330 3.742 30 40 CHEB C[C@H](Nc1ncnc2cccc(F)c12)c1ccc(C#N)cc1 54058408 RERNFTUNOMCXCY-NSHDSACASA-N 292.317 3.814 30 40 CHEB Cc1cc(/N=C/c2c(Cl)[nH]c3ccccc23)[nH]n1 100151331 WWUWCZSKLPOLLZ-VIZOYTHASA-N 258.712 3.603 30 40 CHEB Clc1nc2sccn2c1/C=N/C1CCCCC1 100329212 URRSHIFXRXHDHH-RIYZIHGNSA-N 267.785 3.801 30 40 CHEB Cc1[nH]c2ccccc2c1/C(Cc1ccccc1)=N\O 100745997 QGSGURFVMITLNU-MNDPQUGUSA-N 264.328 3.897 30 40 CHEB O=C(O)c1ccc(N=Cc2c(O)ccc3ccccc23)cc1 252463714 VZEJBHQYZBEMMM-UHFFFAOYSA-N 291.306 3.994 30 40 CHEB CC(C)=NNc1nc2cc(Cl)c(Cl)cc2[nH]1 255188276 JGRSSCCQBJXPNR-UHFFFAOYSA-N 257.124 3.677 30 40 CHEB C=CCOc1ccc(CNCc2ccc(OC)cc2)cc1 7538477 BFNNANZFEZULSZ-UHFFFAOYSA-N 283.371 3.550 30 40 CHEB COc1cccc(/C=C/C(=O)c2cc(OC)ccc2OC)c1 7744807 CCGBATDXWBHWKZ-VQHVLOKHSA-N 298.338 3.609 30 40 CHEB N#C[C@H]1CCC[C@@H]1Nc1ncnc2sc3c(c12)CCCC3 75092953 REEDQTQYKAXEKZ-PWSUYJOCSA-N 298.415 3.674 30 40 CHEB N#Cc1ccccc1CO/N=C/c1ccc(Cl)s1 408597133 WSTDABQNKXVPPD-LZYBPNLTSA-N 276.748 3.824 30 40 CHEB CC(C)C(=O)/C=C1\Nc2ccccc2N\C1=C/C(=O)C(C)C 4235774 HCIXNLNBQMWXTM-VULZFCBJSA-N 298.386 3.742 30 40 CHEB C#CCOc1ccccc1CNc1ccc(C)cc1 8412060 WQFVTKZEJQZKBP-UHFFFAOYSA-N 251.329 3.619 30 40 CHEB N#Cc1ccccc1CNc1ccc(F)cc1Cl 20361105 KXPBGSBKBHLYDG-UHFFFAOYSA-N 260.699 3.963 30 40 CHEB CC(C)c1ccc(/C=N/c2ccccc2C(N)=O)cc1 297326 PKTIDXZKHBNOQS-YBFXNURJSA-N 266.344 3.660 30 40 CHEB C[C@H](C#N)Sc1nnc(-c2ccco2)n1-c1ccccc1 3505933 GNHDFTTXLMAHRU-LLVKDONJSA-N 296.355 3.531 30 40 CHEB O=C(/C=C/c1ccccc1OC(F)F)c1cccc(O)c1 6790138 WNJOACZRNORYQF-CMDGGOBGSA-N 290.265 3.890 30 40 CHEB N#Cc1cc([N+](=O)[O-])ccc1Nc1cnc2ccccc2c1 8703027 FSCWRSCUESYYCZ-UHFFFAOYSA-N 290.282 3.758 30 40 CHEB N#Cc1ccccc1NC(=O)/C=C/c1ccc(Cl)s1 12789172 HOURVNZYVXGNGN-SOFGYWHQSA-N 288.759 3.925 30 40 CHEB C=C(Cl)CSc1nnc(-c2ccc(OC)cc2)o1 13010019 BPAZQDITJJMMII-UHFFFAOYSA-N 282.752 3.590 30 40 CHEB Cc1cc(/C=N/Nc2ccc3ccccc3n2)c(C)n1C 408777493 APSVHQYSXGTOSV-WOJGMQOQSA-N 278.359 3.636 30 40 CHEB C=CCc1cc(C=O)ccc1OCc1cccc([N+](=O)[O-])c1 408844696 FBBWNMVFMXLDHN-UHFFFAOYSA-N 297.310 3.715 30 40 CHEB N#Cc1cc([N+](=O)[O-])ccc1SCc1ccccc1 93459 UVENNUQTKADSQA-UHFFFAOYSA-N 270.313 3.759 30 40 CHEB Cc1ccc(C(=O)/C=C/Sc2nccc(C)n2)cc1 174408 JJBUWOVRNFFNLE-CSKARUKUSA-N 270.357 3.582 30 40 CHEB Cc1ccc2c(c1)c1nc3ccccc3nc1n2CC#N 551495 ZCUUSIUOCMWAEW-UHFFFAOYSA-N 272.311 3.570 30 40 CHEB CCCN(CC1CC1)c1oc(-c2ccc(F)cc2)nc1C#N 3305686 JBBWRDTYLPXFJL-UHFFFAOYSA-N 299.349 3.979 30 40 CHEB Cc1ccc(/N=C2\NC(C)(C)CS2)cc1Cl 3426628 LZQMUKBAULMISW-UHFFFAOYSA-N 254.786 3.751 30 40 CHEB CCCC[C@@H]1CCC[S@@+](c2cc(O)ccc2O)C1 4084795 JJHMEXRLDBFMEI-XIKOKIGWSA-O 267.414 3.675 30 40 CHEB Cc1ccc(NC(=S)N/N=C2/C[C@@H]3CC=C[C@H]23)c(C)c1 13132760 AVLRAPXDMAWMOO-WWTZIWLLSA-N 285.416 3.542 30 40 CHEB CC(C)/N=C(/S)NN=C1c2ccccc2-c2ccccc21 13686914 FFGRYKWOECJZEZ-UHFFFAOYSA-N 295.411 3.703 30 40 CHEB C[C@H](C#N)Sc1nc(-c2ccco2)nc2ccccc12 14095272 HCJKSVWHSHXBKJ-SNVBAGLBSA-N 281.340 3.894 30 40 CHEB CN(C)C/C(O)=N/c1nc(-c2ccc(Cl)cc2)cs1 20458512 JCXDXXLVAZTBNT-UHFFFAOYSA-N 295.795 3.613 30 40 CHEB C=CCN(Cc1cccs1)C(=O)Nc1ccccc1 21835810 ILQMFGOKUQXBAN-UHFFFAOYSA-N 272.373 3.968 30 40 CHEB N#CCCCCSCc1cnn(-c2ccccc2)c1 97016433 GWBCDPLCLXJZDH-UHFFFAOYSA-N 271.389 3.799 30 40 CHEB C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc3c(c1)OCO3)C2 100261793 UHQWAQMBHPJBTQ-KPZWWZAWSA-N 299.370 3.736 30 40 CHEB O=C(c1ccc(OC(F)F)cc1)C(F)(F)C(F)(F)F 575243092 XXIKEVMNTZZOHV-UHFFFAOYSA-N 290.134 3.668 30 40 CHEB CCO/N=C(\C)c1sc(-c2ccc(O)cc2)nc1C 17696328 WITZUCQMJQZCPH-MHWRWJLKSA-N 276.361 3.585 30 40 CHEB Cc1ccc(N2C(=O)CC[C@@]2(C#N)c2ccccc2)cc1 550206 XFHZHMCQRMNDPT-GOSISDBHSA-N 276.339 3.541 30 40 CHEB CC(=O)c1cc(C#N)c(Sc2ccccc2)nc1C 1382969 WNANIVUJPCGBCS-UHFFFAOYSA-N 268.341 3.616 30 40 CHEB C=CC[C@H]1CC=C[C@@H](C)N1C(=O)OCc1ccccc1 3354708 ZIHKRMPHQOGTEV-ZBFHGGJFSA-N 271.360 3.918 30 40 CHEB CCO[C@@H]1CN(C)/C(=N/c2cccc3ccccc23)S1 104302995 IMFIUNRDOYGMCP-DZHJMQLISA-N 286.400 3.869 30 40 CHEB CCCCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 2379464 OXOZMSCSDJPGHN-GFCCVEGCSA-N 287.400 3.715 30 40 CHEB CC1CCN(c2[nH]c(=S)c(C#N)c3c2CCCC3)CC1 13454388 SBAMMDXRXIIZJP-UHFFFAOYSA-N 287.432 3.731 30 40 CHEB COc1ccccc1N/C=C/C(=O)c1ccc(F)cc1 409176722 VZFZDVNLACSGQE-ZHACJKMWSA-N 271.291 3.643 30 40 CHEB Cc1c(CN[C@H](C)c2ccc(C#N)cc2)cccc1[N+](=O)[O-] 119322605 LHPQHHSRHQFDIG-CYBMUJFWSA-N 295.342 3.626 30 40 CHEB C/C(=C\C(=O)c1ccc(C)o1)NCc1ccc(C)cc1 409358339 LKTFBEDRDHSXHW-JLHYYAGUSA-N 269.344 3.773 30 40 CHEB C=CCOC(=O)/C=C/c1ccc(-c2ccc(F)cc2)o1 226256241 STCAPHAKLJXTLI-CSKARUKUSA-N 272.275 3.828 30 40 CHEB C=C1CC[C@@H]([N+](=O)[O-])[C@](C)(N=O)CC[C@H]2[C@@H]1CC2(C)C 5762524 IXMGPRFXGAEAOT-QVHKTLOISA-N 280.368 3.949 30 40 CHEB Cc1cc(Cl)c2c(c1)C(=N/O)/C(=C\c1ccco1)O2 1644471 RKXBYZLTAYVGCO-CMAXUKMCSA-N 275.691 3.853 30 40 CHEB N#CCc1ccc(NCc2c(C#N)oc3ccccc23)cc1 4160048 FZRPFGLMKUKXFY-UHFFFAOYSA-N 287.322 3.983 30 40 CHEB CC[C@H](C)C/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 5081214 IDWRVKRTUHQZTE-DCMHDJSWSA-N 294.311 3.727 30 40 CHEB N#Cc1c(NC(=O)C2CCCCC2)sc2c1CCC2 6014757 AMJGXCWZABGLSY-UHFFFAOYSA-N 274.389 3.627 30 40 CHEB C[C@H](C#N)Sc1nnc(Nc2ccccc2Cl)s1 9154202 IWLSZOJNGIBWOF-SSDOTTSWSA-N 296.808 3.939 30 40 CHEB CNc1ccccc(C(=O)/C=C/c2ccccc2Cl)c1=O 19909644 PQSJMLZJMPFDFZ-ZHACJKMWSA-N 299.757 3.638 30 40 CHEB CCCCCCCCOCCCC(=O)CCCC(=O)O 101673714 ZWMPPRHFACKBEN-UHFFFAOYSA-N 286.412 3.968 30 40 CHEB C=CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C 199831282 VRZIHFCJVOVKLU-GFCCVEGCSA-N 299.411 3.578 30 40 CHEB CCCCCc1c(N)cc(C#N)n1Cc1ccc(F)cc1 225855180 ZIFPQAOUXYEEBD-UHFFFAOYSA-N 285.366 3.862 30 40 CHEB CON=C(Cc1cccnc1)c1ccc(Cl)cc1Cl 253650512 CKPCAYZTYMHQEX-UHFFFAOYSA-N 295.169 3.982 30 40 CHEB CCn1c(C)cc(/C=N/c2ccc(C(=O)O)cc2C)c1C 409064613 IAPXYTGWPXQLPS-VCHYOVAHSA-N 284.359 3.882 30 40 CHEB CC[C@@]1(C)C[C@@](CC#N)(c2ccc(F)cc2)CCO1 171711 FBGYDEXBNJZDHN-HOTGVXAUSA-N 261.340 3.956 30 40 CHEB O=C(O)c1cc(N/N=C/c2ccccc2F)ccc1Cl 4920140 LZXUAOHWDLXIAR-CAOOACKPSA-N 292.697 3.623 30 40 CHEB CN1/C(=C\C=C\C(=O)C(F)(F)F)C(C)(C)c2ccccc21 12524017 ZDBYBCHZKHWJJW-ONRCZQTBSA-N 295.304 3.986 30 40 CHEB Cc1cc(-c2c(Cl)cccc2Cl)c(C#N)c(N)n1 19875102 IFCRQFZMSKVMFI-UHFFFAOYSA-N 278.142 3.818 30 40 CHEB C#Cc1cccc(NC(=O)c2cc(C)c(C)s2)c1 32900730 WBYNKYUMXHFVIW-UHFFFAOYSA-N 255.342 3.599 30 40 CHEB Cc1ccccc1CN[C@@H](C)c1ccc(C#N)cc1 35256351 BAGBGASOOKYGIY-AWEZNQCLSA-N 250.345 3.718 30 40 CHEB COc1ccc(-c2ccc(/C=N/O)o2)c(Br)c1 57353742 RRDJPGJFXUAFHS-VGOFMYFVSA-N 296.120 3.526 30 40 CHEB N#CCCCCOc1cc(F)cc(Br)c1 89064053 HKWLFBWSORYGRD-UHFFFAOYSA-N 272.117 3.661 30 40 CHEB N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1N1CCCCC1 96346426 HKPXMLRTCAABJT-GJZGRUSLSA-N 293.370 3.808 30 40 CHEB O=C1c2ccccc2CCC[C@@]12O[C@@H]2c1ccc(F)cc1 163841 MSIXCCVEAWGCFR-QZTJIDSGSA-N 282.314 3.855 30 40 CHEB Cc1cc(C)n2c(-c3ccccc3)c(C)c(C#N)c2n1 1609258 OYTFNBUBRAHOLB-UHFFFAOYSA-N 261.328 3.798 30 40 CHEB COc1ccc(C(=O)/C=C\c2ccc(C)cc2)cc1 5053124 QSTYRJCRRHXXQH-GHXNOFRVSA-N 252.313 3.900 30 40 CHEB Cc1ccc(C(=O)/C=C\c2ccccc2O)c(C)c1 5722955 UURALUILAZJMAY-NTMALXAHSA-N 252.313 3.905 30 40 CHEB N#Cc1ccc(/C=C2\CSc3ccccc3C2=O)cc1 9691461 WHZUMVJYIZYXKU-NTEUORMPSA-N 277.348 3.930 30 40 CHEB O=C(/C=C/c1cc2ccccc2[nH]1)c1ccccc1O 13227035 UOKYIWRBACKXHW-MDZDMXLPSA-N 263.296 3.770 30 40 CHEB Cc1ccc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)o1 14198771 YWPRHGMWSSGGJR-AATRIKPKSA-N 256.301 3.807 30 40 CHEB N/C(=N\Cc1ccco1)SCc1c(F)cccc1Cl 19672860 HZZOAXGXTSBDFG-UHFFFAOYSA-N 298.770 3.820 30 40 CHEB CCCCCNc1nc(CC)c2c(c1C#N)CCCC2 19925763 CUQLZKDEAYZLMK-UHFFFAOYSA-N 271.408 3.997 30 40 CHEB C[C@@H](Nc1cccc(CN(C)C)c1)c1cccc(C#N)c1 37283141 FNXPDULVGCLPDN-CQSZACIVSA-N 279.387 3.793 30 40 CHEB C=CCOc1ccc(CN[C@@H](C)c2nccs2)cc1 70942610 SYYQTEGMTVPKLS-LBPRGKRZSA-N 274.389 3.559 30 40 CHEB Cc1cccc(N(O)C(=O)/C=C\c2ccccc2)c1C 77047805 SLIQYZYALKWWAT-QXMHVHEDSA-N 267.328 3.739 30 40 CHEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)NC1CCCCC1)C2 100261428 WJBNVWWBQVGXEV-DYVFJYSZSA-N 261.409 3.818 30 40 CHEB O=C1/C(=C\c2cccc(O)c2)CC/C1=C\c1cccc(O)c1 96766276 ZWTZKZDFAIDISY-CKOAPEAFSA-N 292.334 3.928 30 40 CHEB CC[C@@]1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1 4671189 ZUQCLHZNTDZNJZ-LJQANCHMSA-N 288.350 3.942 30 40 CHEB CCOc1cc(C#N)ccc1Oc1ncnc2ccsc12 8761838 JULDBRAFIAQDFX-UHFFFAOYSA-N 297.339 3.754 30 40 CHEB Cc1cccc(-c2coc(B3OC(C)(C)C(C)(C)O3)c2)c1 198094087 IIZLTFGRUFHZDX-UHFFFAOYSA-N 284.164 3.554 30 40 CHEB COc1ccc(C(=O)/C=C/c2ccccc2C)cc1OC 6341195 ZVQUFTOWZNZTAA-CSKARUKUSA-N 282.339 3.908 30 40 CHEB N#Cc1cccc(C(=O)N(Cc2ccc(F)cc2)C2CC2)c1 19311376 RTVYTCJAMIRLKM-UHFFFAOYSA-N 294.329 3.502 30 40 CHEB C=CCOc1ccccc1[C@H]1CC(=O)Nc2ccsc21 12363641 CFZGATXNQRZQMD-GFCCVEGCSA-N 285.368 3.787 30 40 CHEB CN(CC[C@@H](C#N)c1ccccc1)Cc1ccccc1 1578011 NTBFCNMJKKSDQW-SFHVURJKSA-N 264.372 3.816 30 40 CHEB CN1C2=C(CC3=C1CC(C)(C)CC3=O)C(=O)CC(C)(C)C2 1640476 PWIGGFWVVBYUAA-UHFFFAOYSA-N 287.403 3.608 30 40 CHEB N#Cc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1 3400001 RDYJDMVSRVAEJV-UHFFFAOYSA-N 274.682 3.603 30 40 CHEB Cc1ccc(/C=C/C(=O)c2c(C)nc3ccccn23)cc1 4002928 BEHGCPGBNAMRHN-ZHACJKMWSA-N 276.339 3.847 30 40 CHEB CC(C)N/C=C(\C(=O)c1ccccc1)c1ccccc1 4262702 RBDWETBRXVRQQZ-LGMDPLHJSA-N 265.356 3.908 30 40 CHEB COc1cccc(/C=C/C(=O)c2ccccc2Cl)c1O 51330014 AXTCUURQAVBPRN-MDZDMXLPSA-N 288.730 3.950 30 40 CHEB C[C@H](C1CC1)N(CCC#N)Cc1ccc2ccccc2n1 71914557 GVVKGMHFAUXREJ-CQSZACIVSA-N 279.387 3.749 30 40 CHEB Cc1ccc(/C=C/C(=O)c2ccccc2O)c(C)c1 72333011 ZAWHOSMZJDPEOK-MDZDMXLPSA-N 252.313 3.905 30 40 CHEB CC(C)(C)[C@H]1CC(=O)C=CN1C(=O)OCc1ccccc1 89228951 QGYZIXPSTPINFE-OAHLLOKOSA-N 287.359 3.526 30 40 CHEB CCCCCCCC[S@](=O)CCCCC(=O)OCC 100243315 TYTWHOONJDGMSQ-LJQANCHMSA-N 290.469 3.829 30 40 CHEB C=CCOC(=O)c1ccc(F)c(Oc2ccccc2)c1 147536224 FHCJFGWUKMGSJE-UHFFFAOYSA-N 272.275 3.961 30 40 CHEB CC(C)(C)OC(=O)C/N=C1/C[C@H]2CC[C@@]1(C)C2(C)C 147561536 VKUOEEIEALZTKD-PQEGRBMLSA-N 265.397 3.615 30 40 CHEB C=C(C)C(=O)c1cc(OC(F)(F)F)ccc1Cl 575242804 ILXDWMYDCXBVJA-UHFFFAOYSA-N 264.630 3.997 30 40 CHEB CC(=O)Oc1cccc(C(=O)/C=C/c2ccccc2)c1 575362291 SGVSZVCKSCDINE-ZHACJKMWSA-N 266.296 3.508 30 40 CHEB CC(C#N)(C#N)/N=N\c1ccc(Cl)cc1Cl 104207617 VONQNZZIBSFACY-NXVVXOECSA-N 253.092 3.883 30 40 CHEB CCN(CC)c1ccc(/C=N/c2ccc(O)cc2)c(O)c1 6466092 SIDRCSZRVYBXIA-LDADJPATSA-N 284.359 3.695 30 40 CHEB CCN(C[C@@H](C)C#N)C(=O)c1ccccc1SC(C)C 65625836 JJFKRLQZHVFUHC-ZDUSSCGKSA-N 290.432 3.809 30 40 CHEB C=CCN(CC=C)c1cc(Br)ccc1F 95915585 JGYIYHHJAZCVEK-UHFFFAOYSA-N 270.145 3.767 30 40 CHEB COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(OC)c1 4252716 DRGVZVJDZOMQAI-MDZDMXLPSA-N 298.338 3.609 30 40 CHEB biogenic,in-vitro C[C@@H]1C[C@@H](C)CN(c2oc(-c3ccccc3F)nc2C#N)C1 544589 LOVLULPFVJNBSO-VXGBXAGGSA-N 299.349 3.835 30 40 CHEB N#CCSc1nnc(-c2ccccc2)n1-c1ccccc1 2618330 SOCCVURBKORJBL-UHFFFAOYSA-N 292.367 3.550 30 40 CHEB Cc1n[nH]c(C)c1/N=C/c1c(O)ccc2ccccc12 2741471 IBHBESFJUSOIJP-RQZCQDPDSA-N 265.316 3.636 30 40 CHEB COC(=O)c1cccc(/N=C\c2cc(C)c(O)c(C)c2)c1 108088273 MOXOGNZWMOVKGC-ZDLGFXPLSA-N 283.327 3.546 30 40 CHEB C[C@@H](Sc1ccccc1)C(=O)Nc1sccc1C#N 12599210 IEMNMBXHBPGSNT-SNVBAGLBSA-N 288.397 3.739 30 40 CHEB Cc1ccc(C(C)C)c(O)c1N/N=C\c1ccccc1O 104043844 JCCSZGWZTXUPLC-ZDLGFXPLSA-N 284.359 3.976 30 40 CHEB N#CCCCCC(=O)c1cccc(Br)c1 2392778 UKTLGIJCGDBFOT-UHFFFAOYSA-N 266.138 3.716 30 40 CHEB Cc1ncsc1/C=C1\CCOc2ccccc2C1=O 98056087 PPXKGIVYCGNAFD-DHZHZOJOSA-N 271.341 3.500 30 40 CHEB N=C1S/C(=C\c2ccccc2)C(=O)[C@@H]1c1nccs1 33473311 DECDNUFONQVFMH-CQMCAKQTSA-N 286.381 3.561 30 40 CHEB COc1ccc(C#N)cc1OCc1ccc(F)cc1Cl 216803084 HAJVDIJGGOPUFD-UHFFFAOYSA-N 291.709 3.938 30 40 CHEB C=CCOC(=O)c1ccc2[nH]c(-c3ccc(F)cc3)nc2c1 226235555 CPBYVCZCJGDHBJ-UHFFFAOYSA-N 296.301 3.712 30 40 CHEB CCOc1ccc(NC(=O)[C@](C)(C#N)c2ccccc2)cc1 225960526 HBRMNOFCUBDTBI-GOSISDBHSA-N 294.354 3.505 30 40 CHEB CCCCCCCCCCSC[C@H](N)C(=O)OCC 104203012 FNEQFXSVXDLGJT-AWEZNQCLSA-N 289.485 3.751 30 40 CHEB O=C1/C(=C/c2ccccc2)CCC[C@@H]1CN1CCCCC1 173505 XFSQEKDTPJNBEF-UWXVCKHVSA-N 283.415 3.925 30 40 CHEB C#CCOc1ccccc1CNc1ccc(C)c(C)c1 19984414 KNGZYDWBBYQJPH-UHFFFAOYSA-N 265.356 3.928 30 40 CHEB N/N=C(\c1ccccc1)c1ccc(Cl)c(Cl)c1 5899081 IWWUJPPLHKFBLT-GHRIWEEISA-N 265.143 3.705 30 40 CHEB Cc1cccc(/N=C/c2cccc([N+](=O)[O-])c2)c1C 5419211 JSTMODODEQAZPF-MHWRWJLKSA-N 254.289 3.962 30 40 CHEB N#Cc1ccc(OCC(=O)c2ccc3ccccc3c2)cc1 2640840 SNKPAQYPTGCGOS-UHFFFAOYSA-N 287.318 3.973 30 40 CHEB Cc1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1 3506330 FCKMQMJMGBFAIA-UHFFFAOYSA-N 254.245 3.567 30 40 CHEB CC1(C)C(=O)/C(=C/c2ccccc2N)Cc2ccccc21 5464757 IMJZCPSYQTWSIT-NTCAYCPXSA-N 277.367 3.755 30 40 CHEB Clc1ccc2c(N/N=C/c3ccccn3)ccnc2c1 6347197 TYTACXUNNKNYKN-VXLYETTFSA-N 282.734 3.729 30 40 CHEB COC(=O)c1ccc(CSCc2ccc(C#N)cc2)cc1 6646380 JEMBJLCNHXNGRG-UHFFFAOYSA-N 297.379 3.778 30 40 CHEB C#Cc1cccc(NC(=O)Cc2c(F)cccc2Cl)c1 12749090 LLCLJCOBZXGVKQ-UHFFFAOYSA-N 287.721 3.642 30 40 CHEB C=CCc1cc(/C=N/c2ccc(O)cc2)cc(OCC)c1O 59248546 DLXBRJONMXWFLP-XDHOZWIPSA-N 297.354 3.976 30 40 CHEB CC(=O)Nc1cc(Cl)ccc1NCc1ccc(C#N)cc1 69656892 MUFLIGITRMUHKL-UHFFFAOYSA-N 299.761 3.782 30 40 CHEB CCOc1ccc(C(=O)/C=C/c2ccc(C)o2)cc1 71977037 RDYSRSXFOPGCNA-ZHACJKMWSA-N 256.301 3.883 30 40 CHEB N#Cc1cc(NCc2ccccn2)nc2ccc(Cl)cc12 75142433 HFEWCPNCZGYENY-UHFFFAOYSA-N 294.745 3.767 30 40 CHEB C=CCOc1ccc(NC(=O)C(C)(C)CC=C)cc1 225941726 PFKICAQMEHOHNV-UHFFFAOYSA-N 259.349 3.792 30 40 CHEB CN(C)c1ccc(/C=C\C(=O)c2ccccc2)cc1 4522812 PDKPRWFMRVBCOB-RAXLEYEMSA-N 251.329 3.649 30 40 CHEB COc1ccc2nc(SCc3ccc(C#N)cc3)[nH]c2c1 6289804 ZKDIKKYQMZTDEC-UHFFFAOYSA-N 295.367 3.735 30 40 CHEB N#Cc1ccsc1NC(=O)Cc1ccc2c(c1)CCCC2 7777800 ZYDGYALPSNLACB-UHFFFAOYSA-N 296.395 3.680 30 40 CHEB C/C(=N\O)c1cc(Br)c2cccc3c2c1CC3 16953589 VMJKEWNBQQZZLJ-LZYBPNLTSA-N 290.160 3.899 30 40 CHEB Cc1cc(N/N=C/c2ccc(O)cc2)c2ccccc2n1 41127746 QGHFVOXGBRRDGL-WOJGMQOQSA-N 277.327 3.695 30 40 CHEB Cc1ccc([N+](=O)[O-])cc1N/N=C1/CCc2ccccc21 60815303 XPKLDTCDQISJKW-ICFOKQHNSA-N 281.315 3.666 30 40 CHEB CCCc1c(C#N)cc(C(C)=O)n1Cc1ccccc1 78404507 DHBQNYXXLIUAPE-UHFFFAOYSA-N 266.344 3.563 30 40 CHEB CCCCCCCCCCN1CCN(C(=O)OCC)CC1 100312030 JVOVZRZWICUORT-UHFFFAOYSA-N 298.471 3.901 30 40 CHEB C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@H]23)[C@@H]2CCC(=O)C=C21 263612172 XXHZEOGTFLSTGW-BODIHHIESA-N 286.415 3.943 30 40 CHEB N#Cc1c(N)c(C#N)c(-c2ccccc2)c2c1CCCC2 28074 AYONILJEROJJFQ-UHFFFAOYSA-N 273.339 3.558 30 40 CHEB C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1cc(C)ccn1)C2 537251 CJSGLUZKZUPZKF-GUYCJALGSA-N 270.376 3.711 30 40 CHEB Clc1nnc(N/N=C/c2cccs2)c2ccccc12 4857574 LVFGACYRKBBSQE-OVCLIPMQSA-N 288.763 3.791 30 40 CHEB N#Cc1c(Cl)nc(-c2cccnc2)nc1-c1ccccc1 1393384 ZTNAZSSCVMOHIG-UHFFFAOYSA-N 292.729 3.731 30 40 CHEB CCCCCCCc1c(O)[nH]c2ccccc2c1=O 2027857 NPJSBHRVMHKFAJ-UHFFFAOYSA-N 259.349 3.747 30 40 CHEB C/C(=N/O)c1cc(Br)c2cccc3c2c1CC3 102222499 VMJKEWNBQQZZLJ-PXNMLYILSA-N 290.160 3.899 30 40 CHEB C/C(=N\Nc1cccc(C(=O)O)c1)c1ccc(Cl)s1 5163316 WBULSBOQHVEFHS-OVCLIPMQSA-N 294.763 3.936 30 40 CHEB CCOc1cc(/C=N/Nc2cccc(Cl)c2)ccc1O 4924049 WEZWFHWJPALEFY-LICLKQGHSA-N 290.750 3.890 30 40 CHEB CC(C)OCC(F)(F)C(F)(F)C(F)(F)C(F)F 1565659642 SLKDAPDLXZWMGM-UHFFFAOYSA-N 274.151 3.582 30 40 CHEB C#CCOc1ccccc1CNc1ccccc1Cl 6295441 PPOIHASAMNZYEK-UHFFFAOYSA-N 271.747 3.964 30 40 CHEB Cc1c(F)cccc1NC(=O)Nc1ccccc1C#N 51354511 FPGUWOKSLRQAPA-UHFFFAOYSA-N 269.279 3.650 30 40 CHEB C=CCn1c2ccccc2n2cc(C(C)(C)C)nc12 499546 OGXSTIXLQQAFJW-UHFFFAOYSA-N 253.349 3.773 30 40 CHEB COc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1O 6501843 XJLCJFXGDUTBMG-WEVVVXLNSA-N 268.312 3.605 30 40 CHEB O=C(/C=C/Nc1ccccc1F)c1ccc(F)cc1 6528729 QVTSNPDHHFADDA-MDZDMXLPSA-N 259.255 3.773 30 40 CHEB Cn1cc(/C(Cc2ccccc2)=N\O)c2ccccc21 12428166 NBBRBCNWJLUMIY-VLGSPTGOSA-N 264.328 3.599 30 40 CHEB COC(=O)c1ccc(N/C(S)=N/C2CCCCC2)cc1 13479072 VIFRIMYFKGKSIP-UHFFFAOYSA-N 292.404 3.504 30 40 CHEB CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1 36393661 KTADNCCVQYLKTP-NYYWCZLTSA-N 283.302 3.680 30 40 CHEB N#Cc1c(F)cccc1NCc1ccccc1N1CCCC1 59261498 WTBOIISOICUFTO-UHFFFAOYSA-N 295.361 3.910 30 40 CHEB C=C(Br)Cc1cc(F)c(F)c(F)c1 71795271 XRZRRDXYLFTKPN-UHFFFAOYSA-N 251.045 3.555 30 40 CHEB C=CCOC(=O)c1ccc(OCc2cccc(F)c2)cc1 216807586 DWJFDYQTXULEPY-UHFFFAOYSA-N 286.302 3.748 30 40 CHEB CC(F)(F)OCCC(F)(F)C(F)(F)C(F)(F)F 1565659616 CEMONVLVYWRIMG-UHFFFAOYSA-N 278.114 3.839 30 40 CHEB Cc1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(C)c1 62731 OZFHCCRPOFYAIT-CAOOACKPSA-N 298.298 3.691 30 40 CHEB Oc1ccc(/C=N/Nc2ccccc2C(F)(F)F)cc1 5163448 VJUMNGBLNAZQGB-GIJQJNRQSA-N 280.249 3.857 30 40 CHEB C(=N/Nc1nc(-c2ccccc2)ns1)\c1ccccc1 5899313 IHWPRSJQTXLUNY-LFIBNONCSA-N 280.356 3.651 30 40 CHEB C=CCOc1ccc(C(=O)Nc2ccc(F)cc2F)cc1 8041146 YRHZQAXURLKIOX-UHFFFAOYSA-N 289.281 3.782 30 40 CHEB C=C(Cl)CSc1nc(/C=C/c2cccs2)n[nH]1 12752158 KTDXSCVJJQABPS-SNAWJCMRSA-N 283.809 3.881 30 40 CHEB Nc1ccccc1NC1=CC(=O)C[C@H](c2ccccc2)C1 13572450 FHBLFDXTCULSMB-CQSZACIVSA-N 278.355 3.711 30 40 CHEB CCOc1ccccc1/C=N\Nc1nc2ccccc2o1 31601648 UWUTXQZEELIURI-BOPFTXTBSA-N 281.315 3.673 30 40 CHEB O=C1Nc2c(Cl)cccc2/C1=C/C(=O)c1ccccc1 35686352 XIGQCXMWBQWTIG-XFXZXTDPSA-N 283.714 3.558 30 40 CHEB COc1cccc(C(=O)/C=C/c2ccccc2C)c1 57437947 CLSPBKAWZDPJCP-ZHACJKMWSA-N 252.313 3.900 30 40 CHEB CCCCCCNC1=C(Cl)C(=O)c2ccccc2C1=O 104118065 NLGNVHYFTNLLAP-UHFFFAOYSA-N 291.778 3.686 30 40 CHEB CCCCOc1ccc(NC(=O)C(C)(C)C)cc1C#N 225785342 NDAGYXZNSRNXDO-UHFFFAOYSA-N 274.364 3.722 30 40 CHEB O[C@@H](C=Nc1ccccc1)/C=C/C=Nc1ccccc1 299888264 CAIQDCOAVNKXGP-AFZIGXFRSA-N 264.328 3.709 30 40 CHEB CCn1cccc1/C=N/c1cc(Cl)ccc1OC 408933024 GSODVUIBPRBGEJ-MHWRWJLKSA-N 262.740 3.921 30 40 CHEB CCN(/N=C/c1cc(C)[nH]c1C)c1ccc(C)cc1 21924414 LOFMINRTQCTPQG-GZTJUZNOSA-N 255.365 3.800 30 40 CHEB CCOc1ccc(/C=C/C(=O)c2ccccc2OC)cc1 32128258 ULSLHWTUZPFQIP-JLHYYAGUSA-N 282.339 3.990 30 40 CHEB O=C(/C=C/C=C/c1ccccc1)c1ccc2c(c1)OCO2 46085342 WNQMEKRZFHDEGB-KBXRYBNXSA-N 278.307 3.868 30 40 CHEB CC(=O)/C=C1/Nc2cc(C(C)C)cc(Br)c2O1 40545980 QWEDYRCBZNBVTC-QCDXTXTGSA-N 296.164 3.807 30 40 CHEB CCCCN(c1ccccc1)[C@H]1/C(=N\O)[C@H]2CC[C@H]1C2 257345295 QDDCLHDWKZETIW-UQARZQBOSA-N 272.392 3.922 30 40 CHEB C[C@@H](/C(=N/O)c1ccccc1)/[N+]([O-])=C/C=C/c1ccccc1 13098311 UVMKGGMVLTYBDD-AIEZGVLDSA-N 294.354 3.548 30 40 CHEB N#Cc1c(Cl)nc(Cl)c(Cl)c1N1CCCCC1 18271066 HPKOZSIHEUSTSD-UHFFFAOYSA-N 290.581 3.904 30 40 CHEB CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2 377384 SRIZPHIWYOWZAO-UHFFFAOYSA-N 266.369 3.831 30 40 CHEB C=CCC(CC=C)C(=O)N[C@H]1CCC[C@H](SC)C1 79101841 ZTTTXTFTJXUDIA-KBPBESRZSA-N 267.438 3.545 30 40 CHEB CC(C)(C)N(OC(=O)c1ccc(C#N)cc1)c1ccccc1 1869990 UQCSDVVMLFANFP-UHFFFAOYSA-N 294.354 3.935 30 40 CHEB C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCc1ccc(F)cc1)C2 4808485 LHHDXTQGDGBFKR-KSSFIOAISA-N 287.378 3.824 30 40 CHEB COc1ccccc1/C=C\C(=O)/C=C\c1ccccc1O 4974725 RNDFIDUOVAGOQF-MIMPSMLTSA-N 280.323 3.697 30 40 CHEB O=C(/C=C/c1ccccc1)c1ccc(-n2ccnc2)cc1 8715801 RGMMFOHZUXUSPV-IZZDOVSWSA-N 274.323 3.768 30 40 CHEB Cc1ccc(C(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1C 3287106 ADKBAQFPONFDTK-AWEZNQCLSA-N 279.339 3.825 30 40 CHEB C=CCn1c(SCc2ccc(C#N)cc2)nnc1C1CC1 20969848 JPQALFZEYVZSDB-UHFFFAOYSA-N 296.399 3.505 30 40 CHEB C#CCN(CC#C)Cc1sc2ccccc2c1Cl 72305045 UBGAOZODJHOXFI-UHFFFAOYSA-N 273.788 3.623 30 40 CHEB CCOc1cc2c(cc1/C=N\c1cccc(OC)c1)OCO2 409098159 NQVZOCFXQLOTAG-ZDLGFXPLSA-N 299.326 3.573 30 40 CHEB CCc1cccc2c1NC(=O)/C2=N\Nc1cc(C)cc(C)c1 223733016 PNCNHRIUQCCMDF-UHFFFAOYSA-N 293.370 3.634 30 40 CHEB CCCCCCCCc1nnc(S)n1C[C@@H]1CCCO1 97941789 MUJIPOGJHANJCN-ZDUSSCGKSA-N 297.468 3.649 30 40 CHEB N#Cc1ccc([C@@H]2NCc3ccccc3-n3cccc32)cc1 20518334 RUXQESSVXBCZIT-IBGZPJMESA-N 285.350 3.542 30 40 CHEB Cc1noc2c1[C@H](c1ccsc1)C1=C(CCCC1=O)N2 20739100 KKAIWHJNOOFUFC-ZDUSSCGKSA-N 286.356 3.609 30 40 CHEB Cc1cccc(/N=C/c2cc3cccc(C)c3[nH]c2=O)c1 526920 KKQWRCVGDDPQIC-YBFXNURJSA-N 276.339 3.896 30 40 CHEB CCCCCCOC(=O)[C@]1(C)O[C@H]1c1ccccc1 1734131 HJASZXNFBZQHLE-GOEBONIOSA-N 262.349 3.640 30 40 CHEB CN(C)c1ccc(C(=O)/C=C\c2ccccc2)cc1 17312023 SYXGMWCLRWOVJB-JYRVWZFOSA-N 251.329 3.649 30 40 CHEB N#Cc1c(Cl)nsc1NCCc1ccc(Cl)cc1 36394026 TWTMKTBOMFFQIB-UHFFFAOYSA-N 298.198 3.976 30 40 CHEB C=C(C)C1(C(C)=O)[C@H]2CC[C@@H]1c1c(OC)ccc(OC)c12 45028051 BDNLXYJJGMEUSL-NCNPBXTDSA-N 286.371 3.830 30 40 CHEB Cc1nc2cc(NCC(C)(C)CCC#N)ccc2n1C 96482923 WAPWOTWGUYMSDN-UHFFFAOYSA-N 270.380 3.624 30 40 CHEB CC1(C)[C@@]2(C(=O)Nc3ccccc3)CC[C@@]1(C)/C(=N/O)C2 100867672 GMDDGXQMEVEING-XGSMPBFLSA-N 286.375 3.672 30 40 CHEB Cc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c(C)c1 4276685 WOOXIWPUGLRDIS-QPJJXVBHSA-N 280.323 3.928 30 40 CHEB Cc1ccc(C(=O)/C=C/c2coc3ccccc3c2=O)cc1 5788752 JVOHKUCPCRMTCZ-ZHACJKMWSA-N 290.318 3.998 30 40 CHEB N#Cc1ccccc1CN1CCSc2ccccc21 7355531 GQKZJKGKJRVDNE-UHFFFAOYSA-N 266.369 3.671 30 40 CHEB CC(C)=CCc1cc(C(=O)O)cc(C(=O)C=C(C)C)c1O 14444507 MRQCEQPYILVFQS-UHFFFAOYSA-N 288.343 3.748 30 40 CHEB biogenic CN(CC#N)C(=O)[C@@H](Sc1ccccc1)c1ccccc1 60294507 UOQGPBVNCFPJJJ-INIZCTEOSA-N 296.395 3.502 30 40 CHEB CCOC(=O)c1c(-c2ccccc2)[nH]c2cc(C#N)ccc12 68675272 HVLNMHUZRWXUPJ-UHFFFAOYSA-N 290.322 3.883 30 40 CHEB CC(C)(C(=O)O)c1ccccc1/N=C/c1ccccc1 100002717 ATTHBEXWKHNFCO-LDADJPATSA-N 267.328 3.799 30 40 CHEB CCCCCCCCNC(=O)C1[C@H]2CCCC[C@H]12 100044811 ROHFENCCRMZGFO-KBPBESRZSA-N 251.414 3.899 30 40 CHEB O/N=C\c1cc(Cl)ccc1OCc1ccc(F)cc1 100250082 MDPCPLOZEWVVTE-IUXPMGMMSA-N 279.698 3.866 30 40 CHEB CCCCCCC/C(=N\O)c1cc(OC)ccc1O 100925997 HXRAIGSDPRZGPV-JQIJEIRASA-N 265.353 3.940 30 40 CHEB Cc1csc(N/N=C/c2ccc(Br)cc2)n1 197693839 KTOZMDMWCLHTMT-AWNIVKPZSA-N 296.193 3.660 30 40 CHEB C#CCOc1cccc(CNc2cccc(C)c2)c1 409119909 UXFRDTJKVCEUAG-UHFFFAOYSA-N 251.329 3.619 30 40 CHEB C=CCN(CC=C)c1ncnc2sc3c(c12)CC[C@H](C)C3 98714 XMQGCHIKAUFRFN-LBPRGKRZSA-N 299.443 3.995 30 40 CHEB O=C1C(=Cc2cccn2-c2ccccc2)C(=O)c2ccccc21 119325 GOMJZFRPZZCHDO-UHFFFAOYSA-N 299.329 3.940 30 40 CHEB Br/C(=N\Nc1ccccc1)c1ccccc1 4293641 KKUNOYUXDKDMEI-SSZFMOIBSA-N 275.149 3.855 30 40 CHEB COc1ccc(/N=C/c2sccc2C)c([N+](=O)[O-])c1 4956759 PTPMSJMXMGYCCX-RIYZIHGNSA-N 276.317 3.724 30 40 CHEB N#Cc1cc([N+](=O)[O-])ccc1NC1CCCCCCC1 6257423 FABHOPQQGURGLB-UHFFFAOYSA-N 273.336 3.991 30 40 CHEB COc1ccc(/C=C/C(=O)c2cc(C)ccc2OC)cc1O 7915527 SUSUHJVLHXUPHG-FNORWQNLSA-N 298.338 3.614 30 40 CHEB Cc1cc(C)c(NC(=O)CNc2cccc(C#N)c2)c(C)c1 7974222 VOZHOUNPCLTOLN-UHFFFAOYSA-N 293.370 3.534 30 40 CHEB FC(F)Oc1ccc(/N=C2/SC[C@@H]3CCCCN23)cc1 18059263 XFWMSFHUQYHVCQ-QRAHRUOTSA-N 298.358 3.877 30 40 CHEB CCN(CCC#N)Cc1cc(C(C)C)c(C)cc1O 60159889 MWZVLONCCHQSQN-UHFFFAOYSA-N 260.381 3.560 30 40 CHEB Cc1ccc(C)c(C=C2C(=O)c3ccccc3C2=O)c1 500017 CGWZIFNCOMRQCH-UHFFFAOYSA-N 262.308 3.766 30 40 CHEB O=C(/C=C\c1ccccc1)C(=O)/C=C/c1ccccc1 4721555 XCFBXZJFMURWRR-HEEUSZRZSA-N 262.308 3.551 30 40 CHEB COc1ccc(C(=O)/C=C/Nc2ccc(C)cc2)cc1OC 5006834 DXKDNISFROZHRU-ZHACJKMWSA-N 297.354 3.821 30 40 CHEB CC(=O)Nc1cccc(/C=C/C(=O)c2ccccc2)c1 5378533 DAJTVZGHRXQBDG-ZHACJKMWSA-N 265.312 3.541 30 40 CHEB C[C@H](c1ccc(F)cc1)N(C)C(=O)c1ccc(C#N)cc1 13015847 JGSQGURKSORDLE-GFCCVEGCSA-N 282.318 3.531 30 40 CHEB CC(C)/N=C(/S)NN=C1CCC(c2ccccc2)CC1 13878997 LXLVZYXPVLVMHG-UHFFFAOYSA-N 289.448 3.984 30 40 CHEB N#Cc1ccc(NCc2c(F)cccc2Cl)cc1 19951494 PWKSFFDHQGXMFN-UHFFFAOYSA-N 260.699 3.963 30 40 CHEB Cc1ccc(NC(=O)Nc2ccccc2C#N)cc1C 20514469 ICVWVVVCYHJRJI-UHFFFAOYSA-N 265.316 3.819 30 40 CHEB Cc1ccc(N/C(S)=N\N=C2\C[C@H]3CC=C[C@@H]23)c(C)c1 38391296 AVLRAPXDMAWMOO-WFDFJMSYSA-N 285.416 3.953 30 40 CHEB C/C(=N\Nc1ccc(C(F)(F)F)cn1)c1ccc(O)cc1 58164037 DVXZAKYTFJEXPF-DJKKODMXSA-N 295.264 3.642 30 40 CHEB CCCCCCCCCCCC(=O)OC[C@H]1CO1 72399898 PTLZMJYQEBOHHM-CQSZACIVSA-N 256.386 3.849 30 40 CHEB in-vitro CCN(CC)CC#Cc1ccc(OC(C)(C)C)cc1 95631451 JUOLZEJPYBMNAZ-UHFFFAOYSA-N 259.393 3.557 30 40 CHEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)N1CCc3ccccc31)C2 100261385 QTGMJZNXKBXVIY-BEFAXECRSA-N 281.399 3.958 30 40 CHEB FC1=C(F)OC(C(F)(F)F)(C(F)(F)C(F)(F)F)O1 143094631 GLTQSUDHSNOUJX-UHFFFAOYSA-N 294.044 3.555 30 40 CHEB Cc1cc(C#N)c(C)n1-c1ccc(F)cc1Br 223707906 OVDVERPSJBMSIV-UHFFFAOYSA-N 293.139 3.867 30 40 CHEB COc1cc2c(cc1/C=N\c1cccc(Cl)c1)OCO2 409108014 UYJFZWXDAKFKHW-IUXPMGMMSA-N 289.718 3.828 30 40 CHEB N#Cc1nc(-c2ccccc2)oc1NCCc1ccccc1 65807 JRZFGWSZERDOPT-UHFFFAOYSA-N 289.338 3.868 30 40 CHEB Cc1ccc([C@H]2O[C@]23CCc2ccccc2C3=O)cc1 163810 BGGAPEMJYSEKNM-MSOLQXFVSA-N 264.324 3.634 30 40 CHEB Cn1c(N/N=C/c2c[nH]c3ccccc23)nc2ccccc21 4114754 NZQHJAWSFQBHBZ-YBFXNURJSA-N 289.342 3.501 30 40 CHEB CC(C)[C@H]1CC[C@H](C)C[C@H]1OS(=O)(=O)c1ccccc1 5068880 JKHRVEWNCCTSDN-NUEKZKHPSA-N 296.432 3.853 30 40 CHEB COc1cccc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 5129825 VWDSGEBDLACRDW-VQHVLOKHSA-N 297.310 3.808 30 40 CHEB COc1ccccc1/C=C(/C(C)=O)C(=O)c1ccccc1 5601744 YKDWHXYUNYVUNE-VBKFSLOCSA-N 280.323 3.551 30 40 CHEB CCOC(=O)c1ccccc1N/C=C1\CCCCCC1=O 6026571 JFLMKYSPNUALJL-OUKQBFOZSA-N 287.359 3.692 30 40 CHEB Cc1ccc2c(c1)S[C@@H](C(=O)Nc1ccc(C#N)cc1)C2 11367515 QWCXULZVTZIJBO-MRXNPFEDSA-N 294.379 3.522 30 40 CHEB Cc1cc(C)c(NC2=CC(=O)CC(C)(C)C2)c(C#N)c1 13771841 HUYYFZOLSHLWDH-UHFFFAOYSA-N 268.360 3.860 30 40 CHEB COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1C 14814704 KHJPPYCLBALJRR-MDZDMXLPSA-N 298.338 3.614 30 40 CHEB CC1=C/C(=N\C(=O)c2ccc(C)cc2)C(C)=C(Cl)C1=O 16779935 YBMRIUQQRVNZNP-QGOAFFKASA-N 287.746 3.618 30 40 CHEB CC[C@H](NCc1cccc(C#N)c1)c1ccccc1OC 30904829 WFVDCTNCKJVQKP-KRWDZBQOSA-N 280.371 3.808 30 40 CHEB C=C(C)CN(CC)C(=O)C1(c2cccc(F)c2)CCC1 42706254 XHUMVAGSDFKBIG-UHFFFAOYSA-N 275.367 3.672 30 40 CHEB CC(C)(C)OC(=O)NC1(CC=O)CCCCCCC1 72481772 YAJWXYSGOWTDJW-UHFFFAOYSA-N 269.385 3.583 30 40 CHEB CCCCCCCC[C@@H](O)CNCc1ccccc1 100238816 BGWPUOCZIFOJEV-QGZVFWFLSA-N 263.425 3.888 30 40 CHEB Cc1ccc(C(=O)/C=C\Nc2cccc(O)c2)cc1 100791018 SZYURVAAOSLNKK-KTKRTIGZSA-N 253.301 3.509 30 40 CHEB N#Cc1cccc(OCc2ccccc2)c1Br 196158413 WOYQAEFMMIGSCO-UHFFFAOYSA-N 288.144 3.900 30 40 CHEB C#CCOc1ccc(CNc2ccccc2CC)cc1OC 409119609 TUHDGBGQLVQCMG-UHFFFAOYSA-N 295.382 3.882 30 40 CHEB N#CC[C@H](Cc1ccccc1)c1ccc2c(c1)OCO2 169039 XILVNJSKZFXRJZ-OAHLLOKOSA-N 265.312 3.655 30 40 CHEB C=CCNCCCCOc1c(C)cc(C)cc1Cl 4568378 GSPNRWBGRBHNPT-UHFFFAOYSA-N 267.800 3.891 30 40 CHEB CCCC(=O)Nc1sc2c(c1C#N)C[C@@](C)(CC)OC2 5303898 PVKJTHMUFZZBMC-OAHLLOKOSA-N 292.404 3.600 30 40 CHEB Cc1cccc(C(=O)/C=C/c2ccccc2C(=O)O)c1 16349018 GIKDSHYCCHCMCY-MDZDMXLPSA-N 266.296 3.589 30 40 CHEB O=C1CCCC2=C1[C@H]1CCC[C@](NCc3ccccc3)(C1)O2 68564686 DROFMUVYDHRJJH-HNAYVOBHSA-N 297.398 3.700 30 40 CHEB N#Cc1ccccc1SCc1noc(-c2ccsc2)n1 71922099 WJAJROMBBBYYSS-UHFFFAOYSA-N 299.380 3.962 30 40 CHEB CCOc1cccc(/C=C/C(=O)c2cccc(OC)c2)c1O 72332970 KUPWHRIQRVTIGC-ZHACJKMWSA-N 298.338 3.696 30 40 CHEB O=C1C=CC(=O)[C@H]2[C@H]1C21[C@@H]2CCC[C@@H](C2)[C@@H]2CCC[C@@H]1C2 103852679 PYBOBQJWBSDTGJ-QAOVDPBSSA-N 284.399 3.553 30 40 CHEB C=CCc1cc(C=O)ccc1OCc1cccc(F)c1 408846827 LCDPMUCRTVMWRU-UHFFFAOYSA-N 270.303 3.946 30 40 CHEB COc1ccc2nc(SCc3cccc(C#N)c3)[nH]c2c1 4252296 QTGKEEYCBKOYMM-UHFFFAOYSA-N 295.367 3.735 30 40 CHEB CCOc1cccc(NC2=CC(=O)CC(C)(C)C2)c1 6570266 QLRYSEQINCJFKI-UHFFFAOYSA-N 259.349 3.770 30 40 CHEB COc1ccc(Cl)cc1COc1cccc(C#N)c1 7770171 BWIHLXFSJVSYRV-UHFFFAOYSA-N 273.719 3.799 30 40 CHEB O=C1Nc2ccc(Cl)cc2/C1=N/c1ccc(F)cc1 13902810 AUTSTCKRVMOLCA-UHFFFAOYSA-N 274.682 3.552 30 40 CHEB COc1ccc2c(C)cc(N/N=C\c3ccccc3)nc2c1 31769282 SKCSDZVFTMXILH-UNOMPAQXSA-N 291.354 3.998 30 40 CHEB CC[C@@H](Nc1ccc(C#N)cn1)c1ccc(OC)cc1 40024852 CUCRUWYBFVNBOJ-OAHLLOKOSA-N 267.332 3.525 30 40 CHEB CC1=CCN(c2c(C#N)cnc3c(C)cc(C)cc23)CC1 89582707 OFIGUVKAKQRZDV-UHFFFAOYSA-N 277.371 3.880 30 40 CHEB O=C1/C(=C/c2ccccc2Cl)Cc2c1ccc(O)c2O 89808223 RZHAXEVXNNMPER-JXMROGBWSA-N 286.714 3.574 30 40 CHEB N#Cc1nc(Cc2ccccc2)oc1NCc1ccccc1 352176 VWGWEZVXDNFTGB-UHFFFAOYSA-N 289.338 3.749 30 40 CHEB N#C[C@@H]1C[C@H](c2cccs2)Nc2ccccc2N1 1578832 QMFYSUPTPDYBCQ-GXFFZTMASA-N 255.346 3.609 30 40 CHEB CCCCCCCCCS(=O)(=O)Nc1ccc(C)cn1 3156193 MRTMTBZGMIRPEX-UHFFFAOYSA-N 298.452 3.882 30 40 CHEB CCn1c(S[C@@H](C)C#N)nnc1-c1ccc(Cl)cc1 3498969 HQWDKVSXLMEFJF-VIFPVBQESA-N 292.795 3.623 30 40 CHEB N#Cc1ccc(C(=O)N[C@H]2CCSc3ccccc32)cc1 5425649 JAHYXVWXAHJGAT-HNNXBMFYSA-N 294.379 3.525 30 40 CHEB C=C(OC)[C@@H]1CC(c2ccccc2)=NN1c1ccccc1 5510590 GSLVCKBIVPUBMK-SFHVURJKSA-N 278.355 3.830 30 40 CHEB N#Cc1ccc(COC(=O)c2csc3c2CCCC3)cc1 5968558 LPARPXSCOQZMAP-UHFFFAOYSA-N 297.379 3.856 30 40 CHEB CC(=O)Nc1ccc(Sc2cccc(F)c2C#N)cc1 7906534 CFMGRDUOWDRUIE-UHFFFAOYSA-N 286.331 3.807 30 40 CHEB C=CCOc1ccc(/C=N/c2ccc(OC)cc2)c(O)c1 13120068 VKEFSUHTTKOZOQ-LDADJPATSA-N 283.327 3.716 30 40 CHEB N#Cc1ccc(OC(Cl)(Cl)Cl)c(F)c1F 95215426 GZHZXWXGPZQBRT-UHFFFAOYSA-N 272.465 3.543 30 40 CHEB N#Cc1ccc2ccn(Cc3cccc(F)c3)c2c1 216945281 IWHMPPHMMSSOAL-UHFFFAOYSA-N 250.276 3.700 30 40 CHEB CC(=O)/C(=C\c1ccccc1)C(=O)Nc1ccccc1C 465602 YVTHQSTUWPWCFC-FOWTUZBSSA-N 279.339 3.606 30 40 CHEB CCOc1ccc2c(c1)O/C(=C\c1cccc(OC)c1)C2=O 5900668 CMKMUROCPGKZTI-YVLHZVERSA-N 296.322 3.710 30 40 CHEB biogenic COc1cccc(/C=C/C(=O)/C=C/c2ccc(C#N)cc2)c1 7335057 MQEDKELWTMAMRP-WGDLNXRISA-N 289.334 3.863 30 40 CHEB O=[N+]([O-])c1cccc(/C=N\c2ccccc2Cl)c1O 8656489 RRQFPWBEJXXBEI-NVNXTCNLSA-N 276.679 3.704 30 40 CHEB C(=N/OCc1ccccc1)\c1ccc(N2CCCC2)cc1 9265453 UDFMBIRJNGCMTC-XMHGGMMESA-N 280.371 3.838 30 40 CHEB N#Cc1ccccc1CO/N=C/c1ccccc1Cl 9451773 CZJFQRYPRYXRMQ-VCHYOVAHSA-N 270.719 3.762 30 40 CHEB CCCC/N=C(\NCCCC)OC1CCCCC1 16989760 ZTNMYDVZISEXNA-UHFFFAOYSA-N 254.418 3.882 30 40 CHEB O=C(/C=C/c1ccc2nccnc2c1)c1ccc(F)cc1 65532294 HHXGUDSWAYSYFT-KRXBUXKQSA-N 278.286 3.665 30 40 CHEB CCCCCCCCCCCC(=O)OC[C@@H]1CO1 72399897 PTLZMJYQEBOHHM-AWEZNQCLSA-N 256.386 3.849 30 40 CHEB in-vitro Cc1cc(C#CCO[C@H]2CCCCO2)ccc1Cl 95631700 PAWXDDNKNISQSB-HNNXBMFYSA-N 264.752 3.543 30 40 CHEB O=C1C(O)=C(/N=N\c2ccccc2)C(=O)c2ccccc21 104088205 KICOROHYFIGZGK-ZCXUNETKSA-N 278.267 3.619 30 40 CHEB CCOC(=O)/C(C)=N\Nc1ccc2oc3ccccc3c2c1 36077442 HLDFZLPBZYWCJL-WQRHYEAKSA-N 296.326 3.937 30 40 CHEB C=C(C)C(=O)OCCCCCCCCCOC(=O)C(=C)C 39363493 YJVIKVWFGPLAFS-UHFFFAOYSA-N 296.407 3.956 30 40 CHEB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)c1C 20261462 XNPAVCNOCOUOFD-AWEZNQCLSA-N 294.354 3.581 30 40 CHEB CCOc1cc(Cl)cc(C#N)c1OCC(C)C 225290221 WIACPGGBLOEQQL-UHFFFAOYSA-N 253.729 3.645 30 40 CHEB N#CCSc1nc(NC2CCCCC2)c2ccccc2n1 2948710 KUZXPPYNZTUSEA-UHFFFAOYSA-N 298.415 3.990 30 40 CHEB CC(=O)Nc1ccc(O)c(C(=O)/C=C/c2ccccc2C)c1 32502246 YIKYRSPMJPYNHV-VQHVLOKHSA-N 295.338 3.555 30 40 CHEB C/C(=N\c1ccccc1)N(CCN(C)C)Cc1ccccc1 4783208 ODXRQPYPMUXRRH-LVZFUZTISA-N 295.430 3.800 30 40 CHEB O=C(/C=C/c1ccc(-n2ccnc2)c(F)c1)c1ccccc1 24982480 GUUVAYSBUUCIRB-VQHVLOKHSA-N 292.313 3.908 30 40 CHEB N#Cc1cccc(COC(=O)c2csc3c2CCCC3)c1 10534048 PNTONJZBNRNWDW-UHFFFAOYSA-N 297.379 3.856 30 40 CHEB Cc1ccc(C)c(OCCC(=O)Nc2cccc(C#N)c2)c1 6287537 WLGACVRUFTYTKV-UHFFFAOYSA-N 294.354 3.583 30 40 CHEB C[C@H](C#N)OC(=O)c1cc(-c2ccco2)nc2ccccc12 5890519 GLYNSNHHZRIKLE-LLVKDONJSA-N 292.294 3.564 30 40 CHEB Cc1cc(/C=C/C(=O)c2cccs2)cc(C)c1O 16406473 UIRSZQKUUOVMOR-AATRIKPKSA-N 258.342 3.967 30 40 CHEB Cc1ccccc1Oc1c(N)cc(C#N)n1C(C)C 225879153 YUZZGYWGVNJYSR-UHFFFAOYSA-N 255.321 3.624 30 40 CHEB C=C1CCN(C(=O)c2csc(-c3cccs3)n2)CC1 65541206 ZPIPYRZKCKKBLC-UHFFFAOYSA-N 290.413 3.664 30 40 CHEB CC(C)[C@@](O)(C#Cc1ccccc1)c1ccccc1 67319248 GJXAWAHGOKKENH-SFHVURJKSA-N 250.341 3.582 30 40 CHEB N#Cc1ccc(/C=C2\Sc3ccccc3C2=O)cc1 161083 ORQXYWNHSALYQM-DHDCSXOGSA-N 263.321 3.888 30 40 CHEB C=C(OC)[C@H]1CC(c2ccccc2)=NN1c1ccccc1 5510593 GSLVCKBIVPUBMK-GOSISDBHSA-N 278.355 3.830 30 40 CHEB C=CCCC(=O)N1CCCC[C@@H](c2ccc(F)cc2)C1 206670321 WYKCRYRGYKZPGR-OAHLLOKOSA-N 275.367 3.888 30 40 CHEB O=C(/C=C/c1ccccc1Cl)c1cccc(O)c1 6432869 QNOFSSIICYUGIL-CMDGGOBGSA-N 258.704 3.942 30 40 CHEB Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(S)n1 196723 NXHWGOUFJACXFA-UHFFFAOYSA-N 260.749 3.871 30 40 CHEB CCOC(=O)c1ccc(C(=O)/C=C/c2ccccc2)s1 575361637 APCNZHGANQMXLG-CMDGGOBGSA-N 286.352 3.821 30 40 CHEB O=C1/C(=C\Nc2ccccc2[N+](=O)[O-])Sc2ccccc21 100557162 KJRUYPQYQIVVDF-NTEUORMPSA-N 298.323 3.837 30 40 CHEB COc1cc(/C=N/c2cc(C)cc(C)c2)ccc1O 297979 SPSPHHQFEWICLN-LICLKQGHSA-N 255.317 3.768 30 40 CHEB Fc1ccc(Cl)cc1/C=N/Nc1nc2ccccc2[nH]1 3909413 GIJMPQLMIVNKMV-CAOOACKPSA-N 288.713 3.801 30 40 CHEB CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=C\Nc1ccc(O)cc1 100367189 FRYPDLCTHZRSFU-BZRLWNNQSA-N 271.360 3.713 30 40 CHEB COc1ccccc1CN/N=C/c1ccc(OC(C)C)cc1 20762823 CRLSYTOBQJZPOY-XDHOZWIPSA-N 298.386 3.606 30 40 CHEB C=C(C)CSc1nc(/C=C/c2cccs2)n[nH]1 13019844 OMGJIFWDRMZOOB-AATRIKPKSA-N 263.391 3.705 30 40 CHEB CCCCNC(=S)N/N=C(\C)c1cccc2ccccc12 5444721 HATXIFKKIAKLQU-CPNJWEJPSA-N 299.443 3.828 30 40 CHEB C[C@H](/C=N/Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 4695827 KPKLTYVCSMKXQN-PILJQMSFSA-N 269.304 3.796 30 40 CHEB COc1ccccc1/C=N/Nc1ccc(C(F)(F)F)cn1 6622455 VECYTNLCTOEJHK-UFWORHAWSA-N 295.264 3.555 30 40 CHEB Cc1ccc(/N=C\c2cc(C)c(O)c(C)c2)cc1[N+](=O)[O-] 110510170 ISBMJISCHXJCCH-MFOYZWKCSA-N 284.315 3.976 30 40 CHEB O=C1ON=C(c2ccco2)/C1=C/c1cccc2ccccc12 32285 XMSSADMXOZAFTF-PTNGSMBKSA-N 289.290 3.777 30 40 CHEB CCN(CC)c1ccc(/C=N/c2ccc(O)cc2)cc1 46291 HVSYMMFIWFHVSO-QGOAFFKASA-N 268.360 3.989 30 40 CHEB Cc1[nH]c(C)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1C 4131616 DHCATPRYAOKMGK-RMKNXTFCSA-N 284.315 3.744 30 40 CHEB Cc1ccc(NC2=C(C(=O)C(F)(F)F)CCC2)cc1 4244982 ABAGZEWUVJVUHM-UHFFFAOYSA-N 269.266 3.976 30 40 CHEB Cc1cc(Cl)cc(/C(Cc2ccccc2)=N/O)c1O 5540133 NILGLOXPFXBLQI-SAPNQHFASA-N 275.735 3.775 30 40 CHEB N#C[C@@]1(c2nc3ccccc3[nH]2)C[C@H]1c1cccs1 6188406 AHDAPILDWDOCPV-BONVTDFDSA-N 265.341 3.573 30 40 CHEB C[C@H](NC(=O)c1ccc(C#N)cc1)c1ccc(Cl)cc1 6851225 VZPDNNWZFRDUNQ-NSHDSACASA-N 284.746 3.703 30 40 CHEB Cc1cc(N)c(/N=C/c2ccccc2[N+](=O)[O-])cc1C 16930446 RZIDKTXHOOVSET-RQZCQDPDSA-N 269.304 3.544 30 40 CHEB COc1ccc(Cc2oc(-c3cccs3)nc2C#N)cc1 27745032 SWNMUFFXULVIND-UHFFFAOYSA-N 296.351 3.874 30 40 CHEB CCCCCc1c(N)cc(C#N)n1Cc1ccccc1 225853899 KJZPWTWZLAGARC-UHFFFAOYSA-N 267.376 3.723 30 40 CHEB Cc1ccccc1OCCn1c(C#N)cc(N)c1CC(C)C 225862054 CADVUAFKTNPNJO-UHFFFAOYSA-N 297.402 3.528 30 40 CHEB C[C@H](C#N)OC(=O)c1c2c(nc3ccccc13)CCCCC2 5291342 NZBHXCJVCNQOGL-GFCCVEGCSA-N 294.354 3.573 30 40 CHEB C=CCn1c(C#N)cc(N)c1Oc1cccc(Cl)c1 225881735 WCUMOCFXFDOYTO-UHFFFAOYSA-N 273.723 3.574 30 40 CHEB Cc1ccc(C(=O)/C=C2/Sc3ccccc3NC2=O)cc1 93982 RMKPITNNXIMAJW-MHWRWJLKSA-N 295.363 3.806 30 40 CHEB CSc1ccc(CC(=O)Nc2sccc2C#N)cc1 10252366 PLWJSVJOMUVEHU-UHFFFAOYSA-N 288.397 3.523 30 40 CHEB CC(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(C)c1)C2=O 2347529 BKGGTYFTTOMFAV-MFOYZWKCSA-N 294.306 3.537 30 40 CHEB biogenic C[C@H]1C/C(=N\OC(=O)c2ccccc2)c2ccc(O)cc2C1 4474084 QEHLUTXXXZWWJH-KRZJZYHWSA-N 295.338 3.536 30 40 CHEB COc1cccc(/C=N/c2ccc(F)cc2Cl)c1O 5287516 YDEMGGMMNMWORX-CAOOACKPSA-N 279.698 3.944 30 40 CHEB O=C1ON=C(c2ccccc2)/C1=C/c1c[nH]c2ccccc12 16480902 JRRDBYOBGPBAFV-GDNBJRDFSA-N 288.306 3.512 30 40 CHEB Cc1ccc(C)c(N[C@H](C)C(=O)Nc2sccc2C#N)c1 28758209 QCEBKTMJMXGGTJ-GFCCVEGCSA-N 299.399 3.676 30 40 CHEB Cc1cc([C@H]2CCCN([C@@H](C)c3ccc(C#N)cc3)C2)n[nH]1 78901114 ZLFNRMGJFFFGAT-YOEHRIQHSA-N 294.402 3.530 30 40 CHEB O=C(c1ccc(F)cc1C(F)(F)F)C(F)(F)F 100800035 CTRBMDURKQVPQC-UHFFFAOYSA-N 260.108 3.590 30 40 CHEB CCCCCCCCOc1ccc(C(=O)O)c(O)c1 100926095 LFSMESHCYDMFKL-UHFFFAOYSA-N 266.337 3.830 30 40 CHEB CCCCc1ccc(C#N)n1Cc1ccc(F)cc1 226027050 JZWOHXUMVDBYHU-UHFFFAOYSA-N 256.324 3.890 30 40 CHEB N#Cc1c(-c2cccc(Oc3ccccc3)c2)noc1N 226099593 WDHITBOJUNGMJD-UHFFFAOYSA-N 277.283 3.588 30 40 CHEB N#C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@]1(Cl)C#N 255187131 BKDGOMXFZDSBJP-CPFNUKBASA-N 290.753 3.918 30 40 CHEB Cc1n[nH]c(C)c1/N=C/c1ccc(Br)cc1 1100280 MWKFPCKCAUDLBL-VGOFMYFVSA-N 278.153 3.540 30 40 CHEB Cc1cc(C)c(C(=O)COc2ccc(C#N)cc2)cc1C 3340537 DKTKSTJWPVVXFQ-UHFFFAOYSA-N 279.339 3.745 30 40 CHEB N#Cc1cccc(NC(=O)c2ccc3ccccc3c2)c1 3438050 NETOUGNNGHJWSK-UHFFFAOYSA-N 272.307 3.964 30 40 CHEB COc1ccc(Sc2ccccc2CC#N)cc1 4128752 ZPWOYRBOIAURRC-UHFFFAOYSA-N 255.342 3.912 30 40 CHEB COc1cccc(C(=O)/C=C/Nc2cccc(F)c2)c1 6259007 ZCLOANGIBGSPIP-CMDGGOBGSA-N 271.291 3.643 30 40 CHEB C#CCOc1ccc(CNc2ccc(Cl)cc2)cc1 6295377 VOUITCBXHVVLBL-UHFFFAOYSA-N 271.747 3.964 30 40 CHEB O=C(O)c1ccc(/C=C2\CCc3ccccc3C2=O)cc1 6339675 ZAGOZLOKZDYDOG-RVDMUPIBSA-N 278.307 3.597 30 40 CHEB C=C(C)C(=O)Nc1ccc(/C=C/C(=O)c2ccco2)cc1 10109791 VNCJLSGMXKYGCE-JXMROGBWSA-N 281.311 3.690 30 40 CHEB CC1=CC(=O)C(Cl)=C(C)/C1=N/C(=O)c1ccc(C)cc1 16779957 ZQXJVGJSGFYMBA-OBGWFSINSA-N 287.746 3.618 30 40 CHEB Cc1sc(NC(=O)c2cccc(N(C)C)c2)c(C#N)c1C 20836520 JVTQLHQXGZJPLF-UHFFFAOYSA-N 299.399 3.555 30 40 CHEB Cc1ccc(-c2nc3ccc(C)cn3c2CC#N)cc1 22011916 OLZONQCQODMZSS-UHFFFAOYSA-N 261.328 3.684 30 40 CHEB in-vitro N#Cc1cccnc1SCc1ccc(Cl)cc1 30822751 AHPZUCDHDURWDZ-UHFFFAOYSA-N 260.749 3.899 30 40 CHEB Cc1cc(C#N)cc(C)c1OCCCC(C)(C)C#N 88154888 PBCRCJXKBZBDHY-UHFFFAOYSA-N 256.349 3.884 30 40 CHEB CCC(=O)Nc1sc(=S)c2c(c1C#N)CC[C@H](C)C2 151732 JPVAQDQPMAIPOR-QMMMGPOBSA-N 292.429 3.823 30 40 CHEB CC1=CC(=NSc2ccc(C)cc2)C=C(C)C1=O 3203240 GKZSDTOLKZJAFO-UHFFFAOYSA-N 257.358 3.918 30 40 CHEB COc1ccc2c3c(ccc2c1)C1=CC(=O)C[C@H]1CC3 8210104 DILZOOFHFFJGRI-LLVKDONJSA-N 264.324 3.767 30 40 CHEB C=CCN1C(=O)c2ccccc2N[C@@H]1c1sccc1C 23986646 UAFMIQBCBUAPPN-HNNXBMFYSA-N 284.384 3.809 30 40 CHEB C=CCc1cc(/C=N/Nc2ccccc2)cc(OCC)c1O 59250025 LCQGEVGPAHTAKU-CPNJWEJPSA-N 296.370 3.965 30 40 CHEB C=C(Br)CCc1ccccc1C(=O)OCC 2245349 MQHIMEYBUQMFKQ-UHFFFAOYSA-N 283.165 3.705 30 40 CHEB CCCCCCCc1c(C(=O)O)cc(C)cc1C(=O)O 2296288 BQBMFWJKOSAEFI-UHFFFAOYSA-N 278.348 3.904 30 40 CHEB C=CCNC(=O)[C@@H](C)SCc1cccc2ccccc12 69921491 DPLMSILROZMLTE-CYBMUJFWSA-N 285.412 3.764 30 40 CHEB C=CCOc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1 224638530 SQDIYDIRZPPJJS-OAHLLOKOSA-N 295.382 3.785 30 40 CHEB CCC(=O)OCC#Cc1ccc(-c2ccccc2)cc1 95632826 GHIDYXUKNNKSSZ-UHFFFAOYSA-N 264.324 3.658 30 40 CHEB N#Cc1cncc(Oc2ccc(C(=O)O)c3ccccc23)c1 685937866 XUOOPJXMIXTWFU-UHFFFAOYSA-N 290.278 3.597 30 40 CHEB CCS(=O)(=O)/C=C(/C#Cc1ccccc1)c1ccccc1 5598925 OLLJSKLPNCIVCS-SDXDJHTJSA-N 296.391 3.514 30 40 CHEB N#Cc1ccc(Sc2nc3ccccc3o2)cc1 19867982 ITZDULMHKGDJGC-UHFFFAOYSA-N 252.298 3.851 30 40 CHEB Cc1sc(NC(=O)/C=C/c2cccs2)c(C#N)c1C 484009 SPWKTHJTULXIPQ-AATRIKPKSA-N 288.397 3.950 30 40 CHEB COc1cccc(N/C=C/C(=O)c2ccccc2)c1 3061568 WPAAJNRGSJMEAF-ZHACJKMWSA-N 253.301 3.504 30 40 CHEB C/C(=N\OC(=O)c1ccc(Cl)cc1)c1cccs1 371131 RQTQTPSWASTKDP-OQLLNIDSSA-N 279.748 3.983 30 40 CHEB C=CCOc1ccc(C(=O)N[C@H](C)c2ccccc2F)cc1 32779873 JAHNMTWVUSYIRY-CYBMUJFWSA-N 299.345 3.882 30 40 CHEB CCc1nc2ccccc2n1/N=C/C=C/c1ccco1 63381653 GUPAVCLCIAMGBJ-ARCZGTBSSA-N 265.316 3.739 30 40 CHEB Cc1sc(/N=C/c2ccccc2O)c(C#N)c1C 100032781 YTDLXGRSRDVSKQ-LZYBPNLTSA-N 256.330 3.693 30 40 CHEB CCN(CC)[C@@H](C#C[Si](C)(C)C)c1ccccc1 195887745 MTNURXPEBAVOQY-INIZCTEOSA-N 259.469 3.950 30 40 CHEB CO[C@]1(C)C(C)(C)[C@@H](c2ccc(Cl)cc2)C1(C#N)C#N 340744 FNOZGXLMDPALNO-UKRRQHHQSA-N 288.778 3.902 30 40 CHEB CC(=O)Oc1ccccc1C(=O)/C=C/c1ccc(C)cc1 5212468 NKCVTAGBAPFAKL-VAWYXSNFSA-N 280.323 3.816 30 40 CHEB C=CCNc1nnc(SC/C=C/c2ccccc2)s1 5784733 MJSPKPMPWSGTOE-RMKNXTFCSA-N 289.429 3.942 30 40 CHEB C[C@@H](NC(=O)/C=C/c1ccccc1C#N)c1cccs1 9256774 VMDQLMNUNPLGCP-IDVQTMNDSA-N 282.368 3.510 30 40 CHEB C/C(=N/OC(=O)c1ccc(C)cc1)c1cccs1 13111778 WSYNHGYSJDDXEV-PTNGSMBKSA-N 259.330 3.638 30 40 CHEB O=C1C(Cl)=CC(=NSc2ccccc2)C=C1Cl 26787356 QWUAHQFGGCLZGJ-UHFFFAOYSA-N 284.167 3.963 30 40 CHEB C/C(=N/OCC(=O)Nc1c(C)cccc1C)c1ccccc1 33939032 ANPHKXTXQCEYCS-HKWRFOASSA-N 296.370 3.683 30 40 CHEB Cc1ncc(CN(C)c2cc(C#N)c3ccccc3n2)s1 72290338 JZPSLNAXIIQFRG-UHFFFAOYSA-N 294.383 3.508 30 40 CHEB CCCCCn1cc(C(=O)NC[C@H](C)C#N)c2ccccc21 95992014 RWZMKGIRIGLYMK-CQSZACIVSA-N 297.402 3.721 30 40 CHEB N#Cc1c(Cl)nsc1NCC[C@H]1C[C@H]2CC[C@H]1C2 102143868 AANGSMBQIINCBR-GUBZILKMSA-N 281.812 3.906 30 40 CHEB CC1=NOC(=O)/C1=C/c1ccccc1OCc1ccccc1 105808814 KCROWXAVKMVWNJ-LFIBNONCSA-N 293.322 3.582 30 40 CHEB CC1=Nc2ccccc2/C1=N\Nc1ccccc1[N+](=O)[O-] 110476731 QMISFTJCGJYWNF-SDXDJHTJSA-N 280.287 3.517 30 40 CHEB Cc1ccccc1-c1coc(B2OC(C)(C)C(C)(C)O2)c1 198093698 VMQMHUKEEHBQIM-UHFFFAOYSA-N 284.164 3.554 30 40 CHEB O=C(C1=C(Nc2cccc(O)c2)CCCC1)C(F)(F)F 408751545 WYYRUMRTAUXDMM-UHFFFAOYSA-N 285.265 3.764 30 40 CHEB Cc1ccc2cc(/N=C/c3ccccc3O)ccc2n1 254971 JWYSJICCYMZGTC-WOJGMQOQSA-N 262.312 3.999 30 40 CHEB C/C(=C\C(=O)c1ccc(Cl)cc1)N1CCCCC1 5045628 LBLCHOKUYMSABY-VAWYXSNFSA-N 263.768 3.912 30 40 CHEB O=C(/C=C/c1cnn(-c2ccccc2)c1)c1ccccc1 13004118 UUVWSMQIWNYWHD-VAWYXSNFSA-N 274.323 3.768 30 40 CHEB CN(C)c1ccc(C(=O)/C=C/c2cccs2)cc1 16391870 NADFNCVGNLDNDV-MDZDMXLPSA-N 257.358 3.710 30 40 CHEB CC(C)c1nc(N2CCCC2)c(C#N)c2c1COC(C)(C)C2 19809085 FWGKUNAFVZNOGH-UHFFFAOYSA-N 299.418 3.528 30 40 CHEB Cc1csc(SCCCOc2ccc(C#N)cc2)n1 37143662 OXPZIXYKTRJTAY-UHFFFAOYSA-N 290.413 3.884 30 40 CHEB CCOc1cc(F)ccc1NC(=O)Nc1cccc(C#N)c1 55324507 JEBWKKOEPDZQMD-UHFFFAOYSA-N 299.305 3.740 30 40 CHEB CCCCCCCC(=O)Nc1cc(N)ccc1OC 59082158 DIUOBIKDEAEQSU-UHFFFAOYSA-N 264.369 3.576 30 40 CHEB C#CC[C@H](NC(=O)c1sccc1C)c1ccccc1 89701991 KWEWEGTXZNDYPE-AWEZNQCLSA-N 269.369 3.551 30 40 CHEB Cc1cccc(NC(=O)O/N=C(/Cl)C(C)C)c1 100228920 JDHTWBLVIOBGGM-RVDMUPIBSA-N 254.717 3.752 30 40 CHEB C=CCc1cc(C=O)ccc1OCc1ccc(F)cc1 408845498 HITZPRSVXXKXES-UHFFFAOYSA-N 270.303 3.946 30 40 CHEB N#CC1(Nc2ccccc2)C2CC3CC(C2)CC1C3 55026447 QVVCGUSXLANUPK-UHFFFAOYSA-N 252.361 3.817 30 40 CHEB CCc1ccc(/C=N/N=c2/sc3ccccc3n2C)cc1 3247623 XROIKKRIRIOFPS-WPQXUMJZSA-N 295.411 3.737 30 40 CHEB Cc1ccsc1/C=N/c1ccc(F)c([N+](=O)[O-])c1 3233329 BCBVAQOSNJOLMG-VGOFMYFVSA-N 264.281 3.854 30 40 CHEB CCOc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1 4004080 MGMZNRVHFOSBQU-UHFFFAOYSA-N 259.349 3.770 30 40 CHEB Cc1c(C(=O)N(C)CCC#N)oc2c1ccc1ccccc12 9256869 NWBBXGUAGXKJTG-UHFFFAOYSA-N 292.338 3.880 30 40 CHEB Cc1sc2ncnc(Oc3ccc(C#N)cc3)c2c1C 8080681 XNFVZIDJVAWLGM-UHFFFAOYSA-N 281.340 3.972 30 40 CHEB COc1ccc(C(=O)/C=C/c2ccc3nccnc3c2)cc1 23190941 VXLBEUFENVCCIN-YCRREMRBSA-N 290.322 3.535 30 40 CHEB N#Cc1cc(Cl)c(O)nc1-c1ccccc1Cl 96510644 QMDQUBWBRAWDCI-UHFFFAOYSA-N 265.099 3.633 30 40 CHEB Cc1cccc(C(=O)Oc2c(C)cc(/C=N\O)cc2C)c1 256050758 GJEMCJKICBRXBL-ZDLGFXPLSA-N 283.327 3.639 30 40 CHEB O=C1C(Br)=Cc2cccc3cccc1c23 1744953 ZGECPZHXUNAVFE-UHFFFAOYSA-N 259.102 3.772 30 40 CHEB C=C1CCC(NC(=O)CCc2ccccc2C)CC1 1565520077 ZYJJBJQPZRWBJU-UHFFFAOYSA-N 257.377 3.543 30 40 CHEB COc1ccc(/N=C/c2ccc(Br)o2)cc1 60139 SZJZAESIKJWNTK-RIYZIHGNSA-N 280.121 3.801 30 40 CHEB CCCCCc1cc[n+](CC(=O)c2ccc(OC)cc2)cc1 1667452 GSFGGCRJXIXGDW-UHFFFAOYSA-N 298.406 3.598 30 40 CHEB CC(C)CCSC1=CC(=O)c2ccccc2C1=O 1763909 MWXOICKRBDTGJY-UHFFFAOYSA-N 260.358 3.729 30 40 CHEB CCCC[C@@H]1CCC[S@+](c2cc(O)ccc2O)C1 4084789 JJHMEXRLDBFMEI-KZULUSFZSA-O 267.414 3.675 30 40 CHEB COc1cccc(C/N=C/c2cc(Cl)ccc2O)c1 5289396 XTBFOEOTWQGHOA-LICLKQGHSA-N 275.735 3.673 30 40 CHEB Cc1ccc(C)c(/C=C/C(=O)c2cccc(O)c2)c1 6788716 YKKOOHFIDHLCED-CMDGGOBGSA-N 252.313 3.905 30 40 CHEB N#CCOC(=O)c1c2ccccc2cc2ccccc12 4808244 UUTLRKAYZBXSIS-UHFFFAOYSA-N 261.280 3.673 30 40 CHEB N#Cc1c(Cl)nc(N2CCCCC2)c(Cl)c1Cl 19943273 DOAHKOVGHRZDDY-UHFFFAOYSA-N 290.581 3.904 30 40 CHEB CC(C)COc1c(C#N)cc(C(C)(C)C)cc1[N+](=O)[O-] 225293422 NZJDJYQDMMLAHN-UHFFFAOYSA-N 276.336 3.799 30 40 CHEB N#Cc1ccnc(Oc2ccc(OC(F)(F)F)cc2)c1 95704723 FRVAFSIEFJNJOI-UHFFFAOYSA-N 280.205 3.644 30 40 CHEB Cc1noc(C)c1CNc1cc(C#N)ccc1OC(C)C 63469769 WSAQPGVTGHJFNR-UHFFFAOYSA-N 285.347 3.562 30 40 CHEB N#Cc1ccc(OCc2ccc(Br)cc2)cc1 11953022 NTAXJNGXNCKFSV-UHFFFAOYSA-N 288.144 3.900 30 40 CHEB Cc1cc(/C=N\c2ccc(Cl)cc2O)c(C)n1C 15769624 XJMUMBSVRQOEJI-PXNMLYILSA-N 262.740 3.752 30 40 CHEB C=CCN(Cc1cccs1)Cc1ccccc1C#N 58406369 PKBBHRGYDZRIJA-UHFFFAOYSA-N 268.385 3.808 30 40 CHEB Cc1nccn1[C@H](/C(=N\O)c1ccccc1)c1ccccc1 104158496 HWPPYMYFINLSSO-CIJMEZBMSA-N 291.354 3.659 30 40 CHEB O=[N+]([O-])c1cccc(/N=C\c2ccc(N3CCCC3)o2)c1 408854246 AUOVFUAKYBWSBI-WJDWOHSUSA-N 285.303 3.539 30 40 CHEB N#CCNCc1ccc(-c2cc(Cl)cc(Cl)c2)o1 22076576 PBNHJTJRVDNSAZ-UHFFFAOYSA-N 281.142 3.867 30 40 CHEB C=CCn1c(COc2c(C)cc(C)cc2C)n[nH]c1=S 41689981 DJHWAXQFXDYISB-UHFFFAOYSA-N 289.404 3.631 30 40 CHEB C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@H]2O 256434072 IUFOPOQNYKRRML-AEIBSFOJSA-N 286.415 3.799 30 40 CHEB CC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)c1ccc(C)cc1 48633 QJDHTGOJTXHYEL-KNTRCKAVSA-N 297.354 3.619 30 40 CHEB CC(C)O[C@@]1(c2ccccc2)OC(c2ccccc2)=CC1=O 5014985 OJTIWJJYLNSHMR-IBGZPJMESA-N 294.350 3.905 30 40 CHEB N#Cc1c(-c2ccccc2)cc(-c2ccc(O)cc2)nc1N 13126601 VVFRJCXNTHXSOG-UHFFFAOYSA-N 287.322 3.575 30 40 CHEB Cc1c(Cl)cccc1Nc1ccc(C#N)cc1N 35674486 RUAJUXXHYCDDQM-UHFFFAOYSA-N 257.724 3.846 30 40 CHEB O=C1/C(=C/c2ccc3ccccc3c2)Cn2cccc21 40039786 BNKNTNVWBIYFRE-LFIBNONCSA-N 259.308 3.921 30 40 CHEB CCc1ccccc1C#C[C@@](C)(O)c1ccccc1 95632133 ZTQVTBWHPZHNCB-GOSISDBHSA-N 250.341 3.508 30 40 CHEB C/C(=N\O)c1sc(-c2ccc(Cl)cc2)nc1C 100067316 PHFXDYCHLYHVPO-OVCLIPMQSA-N 266.753 3.970 30 40 CHEB Cc1ccc(C(=O)N2C[C@@]3(C)[C@H]4CC[C@@]3(C)[C@@]2(C#N)C4)cc1 225733069 NKOODDXMJVTDEP-KANFNMMFSA-N 294.398 3.540 30 40 CHEB Cc1ccc2c(c1)C=C[C@H](C#N)N2C(=O)Oc1ccccc1 1565137 HRWJILHXBLUMEN-OAHLLOKOSA-N 290.322 3.919 30 40 CHEB CCc1ccc(/C=C/C(=O)c2ccc(O)c(OC)c2)cc1 5156319 LXYQEPMMBPXJPR-CSKARUKUSA-N 282.339 3.859 30 40 CHEB COc1cc(C#N)ccc1OCc1ccc(SC)cc1 5198592 JAVJPSHDUPXODY-UHFFFAOYSA-N 285.368 3.868 30 40 CHEB Fc1ccc(/C=N\N=C(/S)Nc2ccccc2)cc1 5237123 XGDGKLGXGAALNB-YBEGLDIGSA-N 273.336 3.558 30 40 CHEB Cc1ccc(C(=O)/C=C\Nc2ccc(C(=O)O)cc2)cc1 12367790 HVAUIGDFGCAZML-KHPPLWFESA-N 281.311 3.502 30 40 CHEB O=C(/C=C/C=C/c1ccc(O)cc1)CCc1ccc(O)cc1 39084983 QIROPQQWKBMABC-ZPUQHVIOSA-N 294.350 3.869 30 40 CHEB biogenic,in-vitro C[C@H](NCCCC#N)c1ccc(-c2ccncc2)cc1 96492192 WHQXDIAYHPHVOA-AWEZNQCLSA-N 265.360 3.703 30 40 CHEB CC1(C)CC(=O)C2=C(C1)O[C@@]1(N3CCCC3)CCC[C@H]2C1 100360480 VHIUYEXZHZPUKI-UGSOOPFHSA-N 289.419 3.642 30 40 CHEB COc1cccc(/C=N/[C@H](C)c2sc(C)nc2C)c1O 102140609 SXPTXZISOCMZTL-PTPOTIKZSA-N 290.388 3.654 30 40 CHEB COc1ccc2c3c(ccc2c1)C1=CC(=O)C[C@@H]1CC3 104073871 DILZOOFHFFJGRI-NSHDSACASA-N 264.324 3.767 30 40 CHEB CC(C)Oc1ccc(NC(=O)C2(C)CCCC2)cc1C#N 225788022 BNVDOMXCJUEAPF-UHFFFAOYSA-N 286.375 3.864 30 40 CHEB O[C@H](C=Nc1ccccc1)/C=C\C=Nc1ccccc1 299888267 CAIQDCOAVNKXGP-ZRKDVCKASA-N 264.328 3.709 30 40 CHEB CO[P@@](=O)(C#CC(C)(C)C)[C@@H](O)c1ccc(F)cc1 547424 NKTJBGHVZOODSW-YJYMSZOUSA-N 284.267 3.748 30 40 CHEB CC[N+]1(CC(=O)c2ccc(Cl)cc2)CCCCC1 1665249 DOMTZZJMMRGQIS-UHFFFAOYSA-N 266.792 3.543 30 40 CHEB N#CCNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1 2345117 TXPSRLUZXXZNQE-UHFFFAOYSA-N 294.745 3.886 30 40 CHEB N#Cc1c2ccccc2c(=O)n2c1sc1ccccc12 3192093 SGKJWEURKSXICM-UHFFFAOYSA-N 276.320 3.539 30 40 CHEB C=CCSc1cc(C)nc2c(-c3ccccc3)cnn12 5518169 YNVGNAPNOMDMII-UHFFFAOYSA-N 281.384 3.983 30 40 CHEB COc1ccc(/C(C)=N/N2[C@@H](C)CCC[C@@H]2C)c(OC)c1 5864637 WVWQSPFLYDQOJZ-OMXZIVNTSA-N 290.407 3.691 30 40 CHEB C[C@@](O)(C#Cc1ccccc1)c1nc2ccccc2s1 6442015 VFSCCYZXUILMBQ-QGZVFWFLSA-N 279.364 3.556 30 40 CHEB COc1ccccc1CN/N=C/c1ccccc1OC(C)C 20762675 QPWJEIMQYXSVSD-DEDYPNTBSA-N 298.386 3.606 30 40 CHEB CCOC(=O)/C=C\C(=O)c1c(C)c(C)c(C)c(C)c1C 33380881 HAJUURKPOBXIJT-HJWRWDBZSA-N 274.360 3.531 30 40 CHEB C/C(=N/Nc1ccccn1)c1ccccc1OC(F)F 33480768 HYXRYEIOPBJPPS-ZDLGFXPLSA-N 277.274 3.519 30 40 CHEB Cc1c(C(=O)N(CCC#N)C(C)C)oc2ccccc12 69517275 RWENQUHHFRHPCP-UHFFFAOYSA-N 270.332 3.506 30 40 CHEB N#Cc1ccc(CCC(=O)N2CCC(=C3CCC3)CC2)cc1 1775986134 WWZQBHKGKYFSOM-UHFFFAOYSA-N 294.398 3.594 30 40 CHEB N#CCc1c[nH]c2cccc(OCc3ccccc3)c12 22116256 OCROQGOQZBRSBQ-UHFFFAOYSA-N 262.312 3.813 30 40 CHEB in-vitro O=[N+]([O-])c1ccc(Cl)c(C#CCOc2ccccc2)c1 1866739 KDKVUEAHYBCJNU-UHFFFAOYSA-N 287.702 3.679 30 40 CHEB C#CCOc1ccc(CNc2ccc(F)cc2)cc1OCC 2140665 XNVQGZXQILLAMU-UHFFFAOYSA-N 299.345 3.849 30 40 CHEB COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/N)CC[C@H]12 97975404 SOXXAISJFSZAOS-FBCRTLRFSA-N 298.430 3.866 30 40 CHEB C[C@@](O)(C#Cc1cccc(Cl)c1)c1ccccc1 95631786 PIVNAVWJKGQTLE-MRXNPFEDSA-N 256.732 3.599 30 40 CHEB CCc1cccc(C)c1NC(=O)c1ccc(C#N)cc1 3548641 JOKGYIGXSBTBLH-UHFFFAOYSA-N 264.328 3.681 30 40 CHEB C=CCNC(=O)CCc1cccc(Oc2ccc(F)cc2)c1 38679530 QJLLWGKISNNQAH-UHFFFAOYSA-N 299.345 3.853 30 40 CHEB COc1ccc(O)c(/C=N/c2ccc(Cl)cc2)c1 437309 PRRYQSJWEUBMGO-CXUHLZMHSA-N 261.708 3.805 30 40 CHEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)NCc1ccc(F)cc1)C2 100261501 LHHDXTQGDGBFKR-KDOFPFPSSA-N 287.378 3.824 30 40 CHEB CCSc1ncc(/C=N/c2ccc(Cl)cc2)n1C 100250887 XXPTWXIFSNMRMU-OVCLIPMQSA-N 279.796 3.936 30 40 CHEB N#Cc1ccc(C(=O)O[C@@H]2CCCc3ccccc32)cc1 12788053 OOZBVNBNPQVUSN-QGZVFWFLSA-N 277.323 3.793 30 40 CHEB Cc1cc(C)c2nc(SCCC#N)nc(C)c2c1 2288312 GKRIVSNRCPVCKJ-UHFFFAOYSA-N 257.362 3.561 30 40 CHEB CC1=CC(=O)/C(=C(/C)Nc2cccc3ccccc23)C(=O)O1 104163197 SJTIKPVDDRTOHX-SFQUDFHCSA-N 293.322 3.555 30 40 CHEB CCOc1cccc(/C=N/c2ccc(C)c(F)c2)c1O 5287737 LQWFOURKGRXXDD-VCHYOVAHSA-N 273.307 3.989 30 40 CHEB Cc1[nH]c2ccc(C(=O)O[C@@H](C#N)C(C)(C)C)cc2c1C 96013292 QXWXHFRYGVJJDP-HNNXBMFYSA-N 284.359 3.880 30 40 CHEB C#CCOc1ccc(OC)cc1/C=C/C(=O)c1ccccc1 408618573 DLOXDLARKHGZPH-PKNBQFBNSA-N 292.334 3.603 30 40 CHEB CCCCCn1cc(C(=O)NC[C@@H](C)C#N)c2ccccc21 95992013 RWZMKGIRIGLYMK-AWEZNQCLSA-N 297.402 3.721 30 40 CHEB Cc1cccc(/N=C\c2ccc(N3CCOCC3)cc2C)c1 409102547 DGGCMIIMVQJXKS-ZHZULCJRSA-N 294.398 3.891 30 40 CHEB C=CCOc1cccc(/C=C\c2onc(C)c2[N+](=O)[O-])c1 408544609 VWROCIAAVZCUDN-FPLPWBNLSA-N 286.287 3.626 30 40 CHEB CS/C(=N\C#N)S/C=C/C(=O)c1ccc(C)cc1 2146260 ATMVKUNVKFGSSF-QOEFFGCWSA-N 276.386 3.625 30 40 CHEB N#Cc1ccc(C(=O)Nc2nc3ccccc3s2)c(F)c1 14257996 HFZLYQMYQGBDTP-UHFFFAOYSA-N 297.314 3.559 30 40 CHEB Cn1cccc1/C=C1\CCC/C(=C\c2cccn2C)C1=O 31597358 VTZLPXIVTAFLQG-QUMQEAAQSA-N 280.371 3.584 30 40 CHEB c1ccc2c(OC[C@H]3CO3)c3ccccc3cc2c1 80498411 LIWWKPYFIKMMOY-CQSZACIVSA-N 250.297 3.771 30 40 CHEB OC1(C#Cc2cc(Cl)cc(Cl)c2)CCCC1 95632921 YZCOYWZEJGRIPK-UHFFFAOYSA-N 255.144 3.650 30 40 CHEB CCCCCCCCOCn1c(=N)n(C)c2ccccc21 100729223 CDKSFDIHSPXSFQ-UHFFFAOYSA-N 289.423 3.794 30 40 CHEB C[C@@]1(C(Cl)(Cl)Cl)C=C/C(=N\O)C(Cl)=C1 104179824 UVFFWTNFFNXKJX-NRLRWNIESA-N 274.962 3.886 30 40 CHEB CCCc1cc(=O)[nH]c(/C(=C\c2ccc(C#N)cc2)CC)n1 193618691 WJIFLRVWGBSCGF-GDNBJRDFSA-N 293.370 3.545 30 40 CHEB FC(F)(F)[B-](C(F)(F)F)(C(F)(F)F)C(F)(F)F 197084780 UBDFDMIBIMMBFG-UHFFFAOYSA-N 286.832 3.841 30 40 CHEB CCCCCCCNCc1cnn(CC(C)C)c1 256053923 UELXINJPEVWRNE-UHFFFAOYSA-N 251.418 3.599 30 40 CHEB Cc1cc(C)cc(/N=C/c2cccc([N+](=O)[O-])c2)c1 65363 AFNLDUXLVSDGIC-MHWRWJLKSA-N 254.289 3.962 30 40 CHEB O=C1C(c2nc3ccccc3s2)=C(O)c2ccccc21 4257553 DQSAUGZXTDZDTL-UHFFFAOYSA-N 279.320 3.919 30 40 CHEB C=C(C)[C@@H]1CCc2c(C)ccc3c2[C@@]1(O)C(=O)C(C(C)C)=C3 14690933 DLCPEPBEODTUSV-FXAWDEMLSA-N 296.410 3.943 30 40 CHEB biogenic,in-vitro COc1cccc(OC)c1C(=O)/C=C\c1ccccc1 17148429 GMODFQAQVHNPNU-QXMHVHEDSA-N 268.312 3.600 30 40 CHEB N#Cc1ccccc1CNCc1ccc(Cl)cc1 20027061 FAFQUOPQPXSGSX-UHFFFAOYSA-N 256.736 3.501 30 40 CHEB N#CCCN(CCOCc1ccccc1)c1ccccc1 54965516 DQZNQXJGUTZORD-UHFFFAOYSA-N 280.371 3.623 30 40 CHEB C#CCN(C(=O)CCc1ccc(CC)cc1)C1CCCCC1 60163643 NGNNQWQPICTEOT-UHFFFAOYSA-N 297.442 3.976 30 40 CHEB C=C(C)C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)F 1565661349 OOTDQAGVSYAKLJ-UHFFFAOYSA-N 296.182 3.719 30 40 CHEB Cc1cc2ccccc2c[n+]1[C@@H]1CCc2ccccc2C1=O 4777665 WBWFEDZZMRRJRH-LJQANCHMSA-N 288.370 3.806 30 40 CHEB C[C@H](SC1CCCC1)C(=O)Nc1cccc(C#N)c1 4877307 IQIJCABNLWDJGN-NSHDSACASA-N 274.389 3.561 30 40 CHEB COc1cccc(/C=N/c2ccc(C)cc2F)c1O 5288147 ZXQADABNJGLLQH-RQZCQDPDSA-N 259.280 3.599 30 40 CHEB C=CCN/C(=N\c1ccc(Cl)cc1)SCC 12569739 KTMUJQAVUAGNJY-UHFFFAOYSA-N 254.786 3.856 30 40 CHEB N#Cc1ccc(/C=N/C23CC4CC(CC(C4)C2)C3)cc1 18087742 WDYDSKBVZWCQLT-UDWIEESQSA-N 264.372 3.946 30 40 CHEB CC(=O)Nc1ccc(O)c(C(=O)/C=C/c2ccc(C)cc2)c1 32502234 TVVCQUAOCASYMW-VQHVLOKHSA-N 295.338 3.555 30 40 CHEB C#CCC[C@@H](CC)OC(=O)C[C@@H](C)c1ccccc1OC 79111814 CESXXTCMKNIMRV-HUUCEWRRSA-N 288.387 3.924 30 40 CHEB Cc1ccc(C(=O)/C=C/Nc2cc(C)ccn2)cc1 101479497 LEDIUWGJIGHYIS-CSKARUKUSA-N 252.317 3.507 30 40 CHEB O=[N+]([O-])c1ccc(/C(Cl)=N\c2ccccc2)cc1 104340892 IRTWGSSFYWLTCS-FYWRMAATSA-N 260.680 3.912 30 40 CHEB CC(=O)c1ccc(/N=C/c2ccc(N(C)C)cc2)cc1 28228 POVLCHRCTGPRKU-LDADJPATSA-N 266.344 3.706 30 40 CHEB C/N=C(/NC1CCCCC1)c1ccc(Cl)cc1 992522 JEFHYENZWTYYGT-UHFFFAOYSA-N 250.773 3.639 30 40 CHEB C#CCOc1ccc(-c2nc3ccccc3s2)cc1 4475562 NPTCDHDLPUGRTK-UHFFFAOYSA-N 265.337 3.975 30 40 CHEB N#Cc1ccc(/C=N/Nc2cccc(Cl)c2)cc1 4922664 NGKXSQJDSNEGEM-LICLKQGHSA-N 255.708 3.658 30 40 CHEB CCSc1nc2c(c(C(F)(F)F)c1C#N)CCCC2 9423261 RSALDNAOUNCDBO-UHFFFAOYSA-N 286.322 3.963 30 40 CHEB CCOc1cccc(/C=C2\Cc3ccccc3C2=O)c1 40139546 XWZKNNJIDDZPRF-XNTDXEJSSA-N 264.324 3.908 30 40 CHEB C=CCNC(=O)c1c(C)oc2ccc(OCCCC)cc12 46086031 WLCSPFNGDHZCKX-UHFFFAOYSA-N 287.359 3.836 30 40 CHEB C=CCCCCCCCC[C@H](CCC(=O)O)C(=O)O 72320483 BQDDETQOEIBFGQ-CYBMUJFWSA-N 270.369 3.859 30 40 CHEB biogenic,in-vitro NC(=O)c1ccccc1/N=C/c1cccc2ccccc12 297950 ZLZLWMOYURNHCW-UDWIEESQSA-N 274.323 3.689 30 40 CHEB CCCCCOc1ccc(/C=C2/C(=O)ON=C2C)cc1 4321012 RKNZKLVITBLWRY-RVDMUPIBSA-N 273.332 3.572 30 40 CHEB CCOc1cc(/C=N/Nc2cccc(C)c2)ccc1O 4925472 VWZQEBNUZZEORV-GZTJUZNOSA-N 270.332 3.545 30 40 CHEB Cc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2 12600732 GEKHJBYBVPZTQI-UHFFFAOYSA-N 261.328 3.546 30 40 CHEB N#CCc1ccc(NC(=S)Nc2ccccc2)cc1 18145473 UBOKZBNDPYJUGQ-UHFFFAOYSA-N 267.357 3.562 30 40 CHEB N#Cc1ccccc1NCCCCOc1ccccc1 32892675 LJSCZYDPFGRLMG-UHFFFAOYSA-N 266.344 3.829 30 40 CHEB N#Cc1ccc(C(F)(F)F)c(NCc2ccccn2)c1 97163520 JBTONSNHMPVUAE-UHFFFAOYSA-N 277.249 3.584 30 40 CHEB O=C1Nc2c(Cl)cccc2/C1=C/C(=O)c1ccsc1 102471884 SGDBJGBSODWVMV-POHAHGRESA-N 289.743 3.620 30 40 CHEB N#Cc1ccc2c(ccn2Cc2cccc(F)c2)c1 216945768 ZMNARIQRUITMQY-UHFFFAOYSA-N 250.276 3.700 30 40 CHEB C/C(=N\OC(=O)c1ccc(F)cc1)c1ccc(C)cc1 96375 KFKKOMPVTPPYPO-LDADJPATSA-N 271.291 3.715 30 40 CHEB CC(C)c1ccc([C@@H]2O[C@]23COc2ccccc2C3=O)cc1 1094110 JLVPKKMZRBSRKZ-OALUTQOASA-N 294.350 3.895 30 40 CHEB CCCCCCCOC(=O)c1ccc(NC(C)=O)cc1 3155582 UTPVLUBTIQRWEB-UHFFFAOYSA-N 277.364 3.772 30 40 CHEB C[C@H]1CCC[C@H](C)N1/N=C/C=C/c1ccccc1[N+](=O)[O-] 5504712 AGDMTVLVWTVRJX-ZMMDEALRSA-N 287.363 3.857 30 40 CHEB N#Cc1ccc(NC(=O)CC2CCCC2)cc1Cl 15540270 LVEXHMBEGBAIOJ-UHFFFAOYSA-N 262.740 3.730 30 40 CHEB C=CCn1c(C)nnc1SCc1cccc2cccnc12 40477984 MWGFLYPQEDKCTA-UHFFFAOYSA-N 296.399 3.613 30 40 CHEB [O-][N+](=Cc1cc(Cl)cc(Cl)c1O)c1ccccc1 1083148672 PONNARMTLBEPBV-UHFFFAOYSA-N 282.126 3.960 30 40 CHEB N#CC1(c2ccccc2)CCN(Cc2cccc(F)c2)CC1 1203784078 DJCNJPDASXEKAX-UHFFFAOYSA-N 294.373 3.883 30 40 CHEB CCN(CC)c1ccc(/N=C/c2ccc(O)cc2)cc1 173984 CTGUHJWZWPATNB-QGOAFFKASA-N 268.360 3.989 30 40 CHEB CCCCCCCCCCCc1ccn(CO)n1 1670191 AWIZYFYYZPHKII-UHFFFAOYSA-N 252.402 3.906 30 40 CHEB Cc1nc(N/N=C\c2c[nH]c3ccccc23)sc1C 4860704 SAULTCZVRXKBCI-PXNMLYILSA-N 270.361 3.687 30 40 CHEB COc1cccc2cc(C(=O)Nc3sccc3C#N)oc12 8960622 AZBMOOTWIOCIFV-UHFFFAOYSA-N 298.323 3.627 30 40 CHEB CN(C)[C@H](CNc1ccc(C#N)c(Cl)c1)c1ccccc1 78601947 GQJUXTYVYUHLRX-QGZVFWFLSA-N 299.805 3.926 30 40 CHEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H]5O[C@@H]5C[C@@]43C)[C@@H]1CC[C@@H]2O 118936728 ZOAWUHAWUQAFKP-WGNZAZMQSA-N 290.447 3.767 30 40 CHEB CCn1c(C)cc(/C=N/c2ccc(NC(C)=O)cc2)c1C 409067785 PWWDDMHKCVWOLV-WOJGMQOQSA-N 283.375 3.834 30 40 CHEB Oc1ccc(/C=N/Cc2cc(Cl)nc(Cl)c2)cc1 163195 LONNJLGACLZZHN-FRKPEAEDSA-N 281.142 3.713 30 40 CHEB O=C(NC1CCCCC1)O/N=C/c1ccccc1Cl 438251 DYWBBXAMAIBQJU-MHWRWJLKSA-N 280.755 3.733 30 40 CHEB O=C(/C=C/[C@H]1NC=Cc2ccccc21)c1ccccc1 1718215 ZLAKNSZDPIKOFF-SXSDINLZSA-N 261.324 3.741 30 40 CHEB N#Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1 2648566 QXBWKQLIIIHVCT-UHFFFAOYSA-N 290.244 3.829 30 40 CHEB N#Cc1ccc(OCc2csc(-c3ccccn3)n2)cc1 12257145 LUQCUOOXRGAETI-UHFFFAOYSA-N 293.351 3.656 30 40 CHEB COc1ccc(N/C=C2\CCCCCC2=O)c(OC)c1 33751416 HWXWREVVUNYQDA-VAWYXSNFSA-N 275.348 3.533 30 40 CHEB N#Cc1ccc(NC[C@@H]2CCCO[C@H]2c2ccccc2)nc1 71828012 XECSOFQCJQRPQW-WMZOPIPTSA-N 293.370 3.533 30 40 CHEB FC(F)(F)c1ccc(N/N=C2/CCc3ccccc32)nc1 96703872 SFGBNUNAFPOLKS-MOSHPQCFSA-N 291.276 3.863 30 40 CHEB F/C(=C(\F)C(F)(F)C(F)(F)F)C(F)(F)F 100405050 VVMQLAKDFBLCHB-UPHRSURJSA-N 250.035 3.897 30 40 CHEB C/C(=N/Cc1ccccc1)[C@](C)(O)c1ccccc1 104137137 WMRCVTRGHBYCMT-SKQHNDAPSA-N 253.345 3.555 30 40 CHEB CO[C@@H](C)c1cnccc1/C(C)=C1/Nc2ccccc2C1=O 104151392 KTZQXQUQDUKULH-OOIIIRTPSA-N 294.354 3.828 30 40 CHEB O=[N+]([O-])c1ccc(Cl)c(/C=N\c2cccc(O)c2)c1 107972773 OWDNKOVJKWLHOK-NVNXTCNLSA-N 276.679 3.704 30 40 CHEB C[C@H](O)c1cccc(N/C=C/C(=O)c2ccc(F)cc2)c1 409062074 MZBBESPNMXSNTF-VMPCVLLUSA-N 285.318 3.688 30 40 CHEB O=C1CCCC/C1=N\Nc1ccc(CN2CCCCC2)cc1 296439 GILTUMCHNNFUPK-LVZFUZTISA-N 299.418 3.584 30 40 CHEB C#CCn1c(COc2ccc(Cl)cc2)nc2ccccc21 4385624 DVZDEFDDBNPVKC-UHFFFAOYSA-N 296.757 3.902 30 40 CHEB C/C(=C\C(=O)c1ccc(C)cc1)Nc1ncccc1C 32100415 HLFORCRAQXCSNI-SDNWHVSQSA-N 266.344 3.897 30 40 CHEB N#Cc1ccccc1NC(=O)CCc1ccc(Cl)s1 71795750 JXAYQAPKKHQRSV-UHFFFAOYSA-N 290.775 3.844 30 40 CHEB CC[C@H](C)C[C@@](C)(O)C#Cc1cc(F)cc(F)c1 95631883 WPPSKVNMWVRQCJ-NHYWBVRUSA-N 252.304 3.504 30 40 CHEB N#C[C@@H]1[C@@H]2C[C@@H]3[C@@H]([C@H]2c2ccc(Br)cc2)[C@H]13 104105730 CNVRHLPCLSZXRL-XQZGEAEESA-N 274.161 3.568 30 40 CHEB C/C(=C\C(=O)c1ccccc1)Nc1ccccc1C(=O)O 409180388 WWBDRVZHLCQDOE-VAWYXSNFSA-N 281.311 3.583 30 40 CHEB COc1ccc(/N=C/c2cc(Cl)c(O)c(OC)c2)cc1 575525 DJVXRJJHQXHDBU-RQZCQDPDSA-N 291.734 3.813 30 40 CHEB Cc1ccc(O)c(/C=N/c2ccc(Br)cn2)c1 3159510 GZJGPSMEFNWGGX-VIZOYTHASA-N 291.148 3.609 30 40 CHEB CCc1cccc(C)c1NC(=O)c1ccc(OCC#N)cc1 3344310 LINHUTFLIVPLAF-UHFFFAOYSA-N 294.354 3.712 30 40 CHEB CN(C)c1ccc(/C=C/C(=O)c2ccccc2)cc1[N+](=O)[O-] 4905308 DUELYGQNBCRRNM-PKNBQFBNSA-N 296.326 3.557 30 40 CHEB CCOc1cccc(/C=N/c2ccc(F)cc2C)c1O 5289740 KTUXEVJASRLBKS-VCHYOVAHSA-N 273.307 3.989 30 40 CHEB C=CCOc1ccc(CN[C@@H](C)CC)cc1OCC 8326729 QAVIAMMDAKSLGU-ZDUSSCGKSA-N 263.381 3.538 30 40 CHEB Cc1[nH]c2ccccc2c1/C=N/Cc1cn2ccccc2n1 12523653 DVECYSSWBGHYKI-YBFXNURJSA-N 288.354 3.743 30 40 CHEB Cc1c(C(=O)/C=C/c2cnn(C)c2)sc2ccccc12 12866864 DRVHSZUEEVXPNI-BQYQJAHWSA-N 282.368 3.839 30 40 CHEB C#Cc1cccc(NC(=O)Nc2cccc(Cl)c2)c1 24690082 UYYWVHGFTUEHPO-UHFFFAOYSA-N 270.719 3.965 30 40 CHEB CN(CCCNc1ccccc1C#N)C1CCCCC1 32829528 ADTDTDAJBBINAW-UHFFFAOYSA-N 271.408 3.625 30 40 CHEB S=C(N/N=C\c1ccc(Cl)cc1)Nc1ccccc1 33323000 XRVFOPFFNVHUJE-YBEGLDIGSA-N 289.791 3.661 30 40 CHEB N#Cc1c(F)cccc1NCc1cc(-c2ccccc2)no1 58426246 CCEUZYDIWIZKRV-UHFFFAOYSA-N 293.301 3.964 30 40 CHEB CCCc1nc(CSc2cc(C#N)ccn2)cs1 77906405 DMCIYGIYXDKRJI-UHFFFAOYSA-N 275.402 3.655 30 40 CHEB CN(CCCCC#N)[C@@H](c1ccc(F)cc1)C1CC1 96417452 VMZXWMZFSXOSKR-MRXNPFEDSA-N 260.356 3.902 30 40 CHEB CCCCCCCCSCC(=O)NCCCC 100934657 ZGEVJHGGWWUOGV-UHFFFAOYSA-N 259.459 3.996 30 40 CHEB N#Cc1c(C2CCCCC2)nn(Cc2ccc(F)cc2)c1N 225842517 XJWHAMDVZJKNDR-UHFFFAOYSA-N 298.365 3.572 30 40 CHEB N#C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@]1(Cl)C#N 255187129 BKDGOMXFZDSBJP-AQEOSJORSA-N 290.753 3.918 30 40 CHEB C[C@]1(/[N+]([O-])=C/c2ccccc2C(F)(F)F)CCCCC1=O 2307330 VVILNJGCQLTOMU-VAODSVERSA-N 299.292 3.536 30 40 CHEB C=C(Br)C(F)(F)C(F)(F)Br 2555169 DEHBOFCBOXQOBD-UHFFFAOYSA-N 285.860 3.518 30 40 CHEB CCN(CC)c1cc(C)c(C#N)c2nc3cc(C)ccc3n12 5261326 HIUOKAVCUGEZIH-UHFFFAOYSA-N 292.386 3.822 30 40 CHEB COc1ccc(OC)c(/C(C)=N\Nc2ccccc2)c1 6021757 NXEVRHKSFYWPOO-ATVHPVEESA-N 270.332 3.540 30 40 CHEB CC[C@H]1[C@@H]2CCC3=CC(=O)CC[C@@H]3[C@@H]2CC[C@@]1(C)C(=O)O 6224904 XTYLGTOMVGQDQC-RNGZQALNSA-N 290.403 3.829 30 40 CHEB CC(C)c1ccc(N/N=C2\C(=O)Nc3ccccc32)cc1 66066190 GYQOHOXFUDBBRY-UHFFFAOYSA-N 279.343 3.578 30 40 CHEB N#CCC[C@@H](C#N)CN1CC[C@H](CSc2ccccc2)C1 75964349 VIHBOLJUFLYDEF-HOTGVXAUSA-N 299.443 3.544 30 40 CHEB CC[C@@]1(C)C[C@](CC#N)(c2ccc(F)cc2)CCO1 171707 FBGYDEXBNJZDHN-JKSUJKDBSA-N 261.340 3.956 30 40 CHEB O=C(c1ccccc1)[C@@H]1O[C@@H]1c1ccccc1Cl 1593379 VZMITBKGWNGKCL-CABCVRRESA-N 258.704 3.663 30 40 CHEB CN(C)c1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1 4738049 JJJZAFVXBXNRCB-LFYBBSHMSA-N 269.319 3.788 30 40 CHEB C=C(Cl)CSc1nnc(-c2ccc(F)cc2)o1 58017629 ITKGEAXMKREHHP-UHFFFAOYSA-N 270.716 3.720 30 40 CHEB Cc1ccc(/C=N/N=C(/S)NC2CCCCC2)s1 13685750 SRXDBRRKEJOXHX-NTEUORMPSA-N 281.450 3.599 30 40 CHEB Oc1cccc(/N=C\c2ccc(N3CCCC3)cc2)c1 408960827 OLTSDOPXSIDUAX-AQTBWJFISA-N 266.344 3.743 30 40 CHEB N#CC1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 41118324 ZWBXKSDEJYCBTJ-UHFFFAOYSA-N 290.366 3.729 30 40 CHEB CC(=O)C1=C(C)OC(C)=C[C@@]12Nc1ccc(C)c(C)c1O2 40546252 CDQGSUTWPIKRCS-KRWDZBQOSA-N 285.343 3.601 30 40 CHEB COc1ccc(F)cc1C(=O)/C=C/c1ccccc1 83194019 BHADNANOKWAMGX-VQHVLOKHSA-N 256.276 3.730 30 40 CHEB C[C@]12C=CC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 95864362 OKJCFMUGMSVJBG-BNFYIPGJSA-N 288.431 3.735 30 40 CHEB Nc1ccc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1 97949891 MJYACQUAXCNLIL-UHFFFAOYSA-N 279.130 3.942 30 40 CHEB CCCCCCCOC(=O)c1ccccc1C(=O)O 2379608 DMVQNBGDYPFJCC-UHFFFAOYSA-N 264.321 3.512 30 40 CHEB in-vitro O=C1N/C(=N/c2ccccc2F)S/C1=C\c1ccccc1 5371079 WQABCIAUANLTSQ-UVTDQMKNSA-N 298.342 3.717 30 40 CHEB N#Cc1ccc(NC(=O)N2CCC[C@@H]2c2ccsc2)cc1 40527923 LQROIAOCFBYZNY-OAHLLOKOSA-N 297.383 3.989 30 40 CHEB Cc1cc2c(=O)cc(-c3ccccc3)oc2c(C#N)c1C 1588825 XDDTXBRFJOAJDP-UHFFFAOYSA-N 275.307 3.949 30 40 CHEB Cc1ccc(C)c(C(=O)[C@H](C)Oc2ccc(C#N)cc2)c1 2644335 VSGIUODVCHCIHY-AWEZNQCLSA-N 279.339 3.825 30 40 CHEB Nc1ccc([N+](=O)[O-])cc1/N=C\C=C/c1ccccc1 5124688 FHGCGGSPHMBGPN-CJIJWIPPSA-N 267.288 3.593 30 40 CHEB CC1(C)[C@H](CC#N)C[C@H]1C(=O)/C=C/c1ccccc1 5477876 NJBLUXNBMCTNQT-PQAPVRDISA-N 253.345 3.845 30 40 CHEB Cc1csc(N/N=C/c2ccccc2C(F)(F)F)n1 5756460 SLDPYWUPOMPKJO-OMCISZLKSA-N 285.294 3.916 30 40 CHEB COc1cccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c1 6340317 IDVMTUOBBDUVJJ-FMIVXFBMSA-N 281.355 3.657 30 40 CHEB N#Cc1cccc(OCC(=O)c2ccc3c(c2)CCCC3)c1 6401069 LYOQCPFKQRIFQT-UHFFFAOYSA-N 291.350 3.699 30 40 CHEB O=C(/C=C/c1cc(Br)cs1)c1cccnc1 7739684 AJZHIOUQSDACBQ-ONEGZZNKSA-N 294.173 3.802 30 40 CHEB C=CCNC(=O)c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 8074703 NZDFTFNNERQMMH-GFCCVEGCSA-N 277.433 3.815 30 40 CHEB Cc1cccc(Nc2ccccc2C(=O)OCC#N)c1C 11437845 CILLJXBSIOALPP-UHFFFAOYSA-N 280.327 3.727 30 40 CHEB C[C@H]1CCc2c(c(C#N)c(N)c(C#N)c2-c2ccccc2)C1 16609385 UIMISYMYHRTKJJ-LBPRGKRZSA-N 287.366 3.804 30 40 CHEB COc1ccc(-c2c(C#N)c(N)nc3c2CCC[C@H]3C)cc1 19095738 DNDOHRFCVODJQJ-LLVKDONJSA-N 293.370 3.651 30 40 CHEB C=CCOc1ccc(C(=O)N[C@H]2CCc3ccccc32)cc1 32786775 VWFQDNVYVJGYSW-SFHVURJKSA-N 293.366 3.669 30 40 CHEB Cc1nc2c(-c3ccccc3)nc(SCC#N)nc2s1 35682723 KSECFHXMZJMARU-UHFFFAOYSA-N 298.396 3.677 30 40 CHEB Cc1cccc(C#C[C@](C)(O)c2ccccc2)c1C 95632040 QXGBCPNLLHCQFK-SFHVURJKSA-N 250.341 3.563 30 40 CHEB FC(F)(F)/C=C\C(F)(F)C(F)(F)C(F)(F)F 208704150 BRHMFXVXLONVKC-UPHRSURJSA-N 264.062 3.938 30 40 CHEB CCCCCCCCNC[C@@H](C)C(=O)OC(C)(C)C 100408486 FNFFCESNKPFNNJ-CQSZACIVSA-N 271.445 3.914 30 40 CHEB Nc1ccc([N+](=O)[O-])cc1/N=C\C=C\c1ccccc1 104138550 FHGCGGSPHMBGPN-GAGKHWTPSA-N 267.288 3.593 30 40 CHEB C=CCCCCCCCCC(=O)Nc1ncccn1 2061691 UQSGIVHSLXUQGQ-UHFFFAOYSA-N 261.369 3.722 30 40 CHEB C=CCc1cc(C(=O)Nc2cccc(C)c2)ccc1OC 408705599 JHUWJGNIVRYKPR-UHFFFAOYSA-N 281.355 3.984 30 40 CHEB CC=C1C[C@@H]2CC[C@H](C1)N2c1ncc(C#N)cc1Cl 1775995572 WMQIBTGPTSVHAL-BETUJISGSA-N 273.767 3.684 30 40 CHEB N#CCSc1nc(-c2ccccc2)nc2ccccc12 5007350 JBVMLMHPHCOLAG-UHFFFAOYSA-N 277.352 3.912 30 40 CHEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\N(O)c1ccccc1 13403889 MGUFBGGZIPDVJW-FQOIDOLOSA-N 271.360 3.791 30 40 CHEB c1cc(C23CC4CC(CC(C4)C2)C3)ccc1OC[C@@H]1CO1 3913904 UBQNMQHSQADGKR-DKENDCILSA-N 284.399 3.932 30 40 CHEB CN(C)CCCC(C#N)(c1ccccc1)c1ccccc1 1673512 CUSRNMDZVRKOIM-UHFFFAOYSA-N 278.399 3.838 30 40 CHEB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1C 3308173 KBTWNAQRMLFCBK-YBFXNURJSA-N 291.354 3.964 30 40 CHEB Cc1ccccc1/N=C/c1cc2ccccc2[nH]c1=O 5054052 PINYJYVEEBZXJT-WOJGMQOQSA-N 262.312 3.587 30 40 CHEB Cc1ccc(Cl)cc1/N=C1\C(=O)Nc2ccccc21 15134544 KFNZBIDWISKLQM-UHFFFAOYSA-N 270.719 3.721 30 40 CHEB CC(C)C(=O)/C(=C\c1ccccc1)C(=O)Nc1ccccc1 22065751 SMUFHBOCNIUNPT-GHRIWEEISA-N 293.366 3.934 30 40 CHEB C/C(=N\Sc1cccc([N+](=O)[O-])c1)c1ccccc1O 33849275 LCYMAHOJMZIQHP-XNTDXEJSSA-N 288.328 3.817 30 40 CHEB Cc1ccc(C[C@H](C#N)Sc2ccccn2)cc1 36398363 MOBGJSHVHZEINV-CQSZACIVSA-N 254.358 3.617 30 40 CHEB Cc1cc(N/N=C/c2cccc(O)c2)c2ccccc2n1 41127748 WWJGRSKBJXJBMJ-WOJGMQOQSA-N 277.327 3.695 30 40 CHEB O=C(/C=C/c1csnn1)c1ccc2ccccc2c1 44013064 IRRGDGVEPFRDGP-BQYQJAHWSA-N 266.325 3.587 30 40 CHEB C/C(=N/c1c2ccccc2nc2ccccc12)N(C)C 104307483 XDBBURYSKRHHLN-PDGQHHTCSA-N 263.344 4.000 30 40 CHEB CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/Nc1cccc([N+](=O)[O-])c1 107147327 GROGQRDYSRFVQF-MTMUGNLHSA-N 285.347 3.985 30 40 CHEB COc1cc(Cl)c(/C=N\Nc2ccccc2)cc1OC 408592472 YJNDUWHJBPFNJZ-YVLHZVERSA-N 290.750 3.803 30 40 CHEB CCc1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1 409094383 CXAOPQDDKPYTQY-HMMYKYKNSA-N 294.398 3.836 30 40 CHEB C[C@@H]1C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)C(=O)CC[C@H]3[C@H]12 4933932 GYXFOOCGIVDNFH-YUVBWEOUSA-N 286.415 3.943 30 40 CHEB N#Cc1cccc(OCc2ncc(-c3ccccc3)o2)c1 7393606 GXUGRIKDHCSYFY-UHFFFAOYSA-N 276.295 3.792 30 40 CHEB N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc2c(c1)CCC2 2637492 GJNJGXZENBALDQ-UHFFFAOYSA-N 280.283 3.747 30 40 CHEB O=C(/C=C/c1ccc2nccnc2c1)c1cccs1 4280302 BGXBGJHLEURXJZ-GQCTYLIASA-N 266.325 3.587 30 40 CHEB CC(=O)Nc1ccc(/C=C/C(=O)c2ccccc2F)cc1 7740998 RMMALSXYPDECQR-DHZHZOJOSA-N 283.302 3.680 30 40 CHEB Cc1ccc(CN(C)C)cc1NCc1ccc(C#N)cc1 95429315 WXFASTHQXGFSSW-UHFFFAOYSA-N 279.387 3.540 30 40 CHEB COc1ccc(C(=O)C=C2SCCCS2)cc1 6145713 UNQWGZKPWILKCP-UHFFFAOYSA-N 266.387 3.589 30 40 CHEB biogenic C=CCOc1ccc(NC(=O)CCc2ccc(F)cc2)cc1 224969244 MJFZONNGFVTITL-UHFFFAOYSA-N 299.345 3.962 30 40 CHEB Cc1cccc2c1OC/C(=C/c1c[nH]nc1C(C)(C)C)C2=O 63411668 FWZXWAQKSJOCTI-JYRVWZFOSA-N 296.370 3.674 30 40 CHEB Cc1c/c(=N\N=C\c2ccccc2F)c2ccccc2[nH]1 5006937 QKAIMYASSCOGBE-YBFXNURJSA-N 279.318 3.550 30 40 CHEB Cc1ccc(NC2=CC(=O)C(=O)c3ccccc32)c(C)c1 100250868 ZAGDPSPINVOXCU-UHFFFAOYSA-N 277.323 3.522 30 40 CHEB CCOc1cccc(/C=N/c2cc(CC)ccc2O)c1O 433336 RHIBZKSIYPMBQN-WOJGMQOQSA-N 285.343 3.810 30 40 CHEB N#Cc1ccccc1CSc1nc(C2CCCC2)n[nH]1 12104193 ZQBSJOPSUNARFW-UHFFFAOYSA-N 284.388 3.626 30 40 CHEB Cc1ccc(C)n1-c1sc2c(c1C#N)CCCC2 118193 QOWIPZWEXCPCKF-UHFFFAOYSA-N 256.374 3.906 30 40 CHEB C[C@H](Nc1c(C#N)cnc2ccccc12)c1ccncc1 37507655 SIFSGNRQEVZOBS-LBPRGKRZSA-N 274.327 3.675 30 40 CHEB N#Cc1cccnc1Sc1ccc(F)c(Cl)c1 12550247 RBOOAWDRIKXUIC-UHFFFAOYSA-N 264.712 3.897 30 40 CHEB Cc1cc(/N=C/c2ccccc2)n(-c2ccccc2)n1 101622890 ZAKSKMRSBIBZFX-QGOAFFKASA-N 261.328 3.931 30 40 CHEB CN(C)/C=C\C(=O)c1ccc(-c2ccccc2)cc1 100044606 VOZCAYLHVNCRJS-SEYXRHQNSA-N 251.329 3.612 30 40 CHEB Cn1cc(/C=C/C(=O)c2ccc3cccc4c3c2CC4)cn1 14180406 OYOSWOYOZJPLAF-BJMVGYQFSA-N 288.350 3.568 30 40 CHEB N#Cc1cccc(/C=C/C(=O)c2ccnc(Cl)c2)c1 95468052 HXMGXWBAOCSROZ-SNAWJCMRSA-N 268.703 3.503 30 40 CHEB COc1ccccc1/C=C/C(=O)c1cccc(C)c1 71793421 OSVZYKGQTGDHDJ-ZHACJKMWSA-N 252.313 3.900 30 40 CHEB CSC(=NC#N)Sc1ccc(Br)cc1 256080906 JPFCBZQFBWRLPJ-UHFFFAOYSA-N 287.207 3.741 30 40 CHEB CCc1ccc(C(=O)Oc2c(C)cc(/C=N\O)cc2C)cc1 256054725 XMSIIFDINQZNKP-ODLFYWEKSA-N 297.354 3.893 30 40 CHEB CN(C)c1ccc(/N=C/c2c[nH]c3ccccc23)cc1 298291 FWKMZBHEBVYEQP-WOJGMQOQSA-N 263.344 3.985 30 40 CHEB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C\Nc1ccc(O)cc1 13403932 FRYPDLCTHZRSFU-AMHCJQIMSA-N 271.360 3.713 30 40 CHEB O=C(/C=C/c1ccc(Br)o1)c1ccco1 4293285 GLJSEFIOYCECBB-HWKANZROSA-N 267.078 3.531 30 40 CHEB N#Cc1ccc(NC(=O)CCc2ccccc2)cc1Cl 5736484 ODLOZMNFGJEFLK-UHFFFAOYSA-N 284.746 3.783 30 40 CHEB CCN(CC)c1ccc(/N=C/c2ccccc2O)cc1 226972 FYPAZVDPPWQSGX-QGOAFFKASA-N 268.360 3.989 30 40 CHEB Cc1ccc(/N=C/c2cc3ccccc3nc2O)cc1 100044059 HQRZEXRVDKCHKJ-WOJGMQOQSA-N 262.312 3.999 30 40 CHEB O=C1C(c2ccccc2)=C(O)c2cccc3c2C1=C(O)CC3 101492359 MJLYQDKIWCSHFK-UHFFFAOYSA-N 290.318 3.911 30 40 CHEB C[C@@H](NC(=O)c1ccccc1SCC#N)c1ccccc1 21706709 FBZJFYMSRUTOCW-CYBMUJFWSA-N 296.395 3.793 30 40 CHEB Cc1ccc(C)c(NC(=O)[C@@H](C#N)Cc2cccs2)c1 419682 SDKXLAZOZWSTEG-CYBMUJFWSA-N 284.384 3.686 30 40 CHEB N#C[C@H](C(=O)c1ccc(F)c(F)c1)c1nc2ccccc2o1 54734714 MQDQMJXTQXHJSX-SNVBAGLBSA-N 298.248 3.596 30 40 CHEB C[C@@H](C#N)Sc1ncc(-c2ccccc2)n1C1CC1 12541346 MHGNCEDUTLSHFU-NSHDSACASA-N 269.373 3.889 30 40 CHEB Cc1ccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)s1 4920114 VUAUGKILKHZLDI-VIZOYTHASA-N 294.763 3.854 30 40 CHEB C=CCc1cc(/C=N\c2ccccc2O)cc(OCC)c1O 408827983 VMNWVNJIFRIJDA-UNOMPAQXSA-N 297.354 3.976 30 40 CHEB CCCC[C@H](CC)[C@@H](O)C#Cc1cc(OC)ccc1OC 95632954 ZTQQMCPUCMDBNK-YOEHRIQHSA-N 290.403 3.633 30 40 CHEB CCOc1ccc(/C=N/OC(=O)/C=C/c2ccccc2)cc1 44339 JCUUFOJYTJIZBH-NIEGGPFSSA-N 295.338 3.676 30 40 CHEB CC1(C)[C@]2(C(=O)Nc3ccccc3)CC[C@@]1(C)/C(=N/O)C2 5091742 GMDDGXQMEVEING-IQXDWNFHSA-N 286.375 3.672 30 40 CHEB CCCC[C@H](CN(C)C)C(=O)/C=C/c1ccccc1 1609888 PXNAVICRUUPTME-CJTWTEFWSA-N 259.393 3.637 30 40 CHEB Cc1c(C#N)cccc1-c1cc(N)cc(Br)c1 1857793559 NPOSNTZOVGTKHC-UHFFFAOYSA-N 287.160 3.878 30 40 CHEB N#C[C@H]1c2ccccc2C=CN1C(=O)c1ccc(F)cc1 104457 ODULREKDLNYKAC-INIZCTEOSA-N 278.286 3.517 30 40 CHEB CN(C)CC#CC=C(c1ccccc1)c1ccccc1 20792417 GWAUFFKWAKYQMX-UHFFFAOYSA-N 261.368 3.683 30 40 CHEB CC[C@H](C(=O)N(C)Cc1ccc(C#N)cc1)c1ccccc1 32618101 KQZKOVYDWIROIN-SFHVURJKSA-N 292.382 3.710 30 40 CHEB C=CCc1cccc(/C=N/c2ccc(OC)cc2)c1O 353566 OHKCULRKAAGLNU-LDADJPATSA-N 267.328 3.880 30 40 CHEB CC(=O)[C@H]1C(=O)C=C(c2ccco2)C[C@@H]1c1ccccc1 140259 DJZZJABZXHWXKR-CRAIPNDOSA-N 280.323 3.625 30 40 CHEB CCCCCCCCCc1cc(=O)[nH]c(=S)[nH]1 1585430 KESUQTQMLIQCLD-UHFFFAOYSA-N 254.399 3.726 30 40 CHEB N#Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1 2649858 DLWOIZMSQKQUDQ-UHFFFAOYSA-N 290.244 3.829 30 40 CHEB CC(C)/N=C(/C[C@](C)(O)C(F)(F)F)c1ccccc1 4243233 KWVAYDZSGXTIKW-CYUIRQCWSA-N 273.298 3.588 30 40 CHEB COC(=O)c1ccc(C)c(/N=C/c2cc(C)c(O)c(C)c2)c1 6438841 CCNICTYOKZLQTG-VXLYETTFSA-N 297.354 3.855 30 40 CHEB N#Cc1ccc(CSc2nc(-c3cccs3)n[nH]2)cc1 8230948 XEZXHNTXNVFCGV-UHFFFAOYSA-N 298.396 3.697 30 40 CHEB Cc1sc(NC(=O)[C@H]2CC=CCC2)c(C#N)c1C 13015169 AOABKQAUTAYAND-NSHDSACASA-N 260.362 3.531 30 40 CHEB Oc1ccc(Cl)cc1/C=N/c1ccc2c(c1)OCO2 18196277 JQWZFDDINFEXQF-FRKPEAEDSA-N 275.691 3.525 30 40 CHEB Cc1ccc(/N=C/c2ccc(N3CCCC3)o2)c([N+](=O)[O-])c1 59138155 FRILDDLPTBIUCF-GZTJUZNOSA-N 299.330 3.847 30 40 CHEB N#Cc1ccccc1NC(=O)[C@H]1CCC[C@H](C(F)(F)F)C1 71795753 GYLVGAPYYLAQIK-JQWIXIFHSA-N 296.292 3.865 30 40 CHEB C[C@H](NC(=O)CC#N)c1ccc(Oc2ccccc2)cc1 97377928 BAZPUONGXHGAFN-ZDUSSCGKSA-N 280.327 3.570 30 40 CHEB N#CCCCSCc1csc([C@@H]2CCCO2)n1 190989422 YUTNDPCCNUOIQZ-NSHDSACASA-N 268.407 3.532 30 40 CHEB CC/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(O)c(C)c1 55134827 LMJLZORZAMKCPR-OBGWFSINSA-N 299.330 3.835 30 40 CHEB CCOC(=O)[C@H](/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)CC 100366839 FWRBSMDCBOIVDL-UDSSTRAISA-N 278.392 3.527 30 40 CHEB O=[N+]([O-])c1ccc(Cl)c(/C=N\c2ccccc2O)c1 101417808 BBTQEUFQFVMZBQ-NVNXTCNLSA-N 276.679 3.704 30 40 CHEB COC(C#CCCN(C)C)(c1ccccc1)c1ccccc1 1812737 QIVUVXBEULKPNB-UHFFFAOYSA-N 293.410 3.532 30 40 CHEB COc1ccc(/C=C/C(=O)c2c(C)nc3ccccn23)cc1 4002926 BDUPTEXAYHRIKB-DHZHZOJOSA-N 292.338 3.547 30 40 CHEB CCCOc1c(C#N)cc(Br)cc1OCC 225290575 NIWAHSCHDCFZIR-UHFFFAOYSA-N 284.153 3.508 30 40 CHEB CCCCCc1c(N)cc(C#N)n1Cc1ccc(OC)cc1 225856804 CLQGORDLGGPVNX-UHFFFAOYSA-N 297.402 3.732 30 40 CHEB N#CCC(=O)c1c[nH]c2c(OCc3ccccc3)cccc12 95911144 LWALCKAPXWNGMJ-UHFFFAOYSA-N 290.322 3.843 30 40 CHEB C=CCOc1c(C(C)C)cc(C(N)=O)cc1C(C)C 1670344 IOOQHHCRMGOYJW-UHFFFAOYSA-N 261.365 3.597 30 40 CHEB CC(C)(C)[C@]1([C@@H]2O[C@H]2c2ccc(Cl)cc2)CO1 4843812 NTXHEYMUPOIYSN-OUCADQQQSA-N 252.741 3.595 30 40 CHEB O=C1ON=C(c2ccccc2)/C1=C/C=C\c1ccccc1 6060353 CBJRQTXYKQLWTN-XCRWTIQCSA-N 275.307 3.587 30 40 CHEB CN/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]12C 20275681 SBVFQTNRIXLYNI-BEFIVDGFSA-N 298.430 3.824 30 40 CHEB N#Cc1c(Cl)nc2c(c1-c1cccc(F)c1)CCC2 96511085 ZAFULDMANVUIHZ-UHFFFAOYSA-N 272.710 3.901 30 40 CHEB C=CCN(CC=C)C(=O)Nc1ccc2sc(C)nc2c1 408976283 FDSCMTSFOFISJP-UHFFFAOYSA-N 287.388 3.811 30 40 CHEB CCOc1cc2c(cc1/C=N\c1ccccc1)OCO2 409105768 OLYQCKNOBJOJSO-YVLHZVERSA-N 269.300 3.565 30 40 CHEB Cc1ccc(Nc2nnc(SCCCC#N)s2)cc1 6650282 GADVIKUGGRKGML-UHFFFAOYSA-N 290.417 3.986 30 40 CHEB Oc1ccccc1/C=N/Nc1ccc(Br)cc1 4017901 OIAFBKNZDHQDIW-OQLLNIDSSA-N 291.148 3.601 30 40 CHEB C/C(CC(C)C)=N\Nc1ccc(Cl)c(C(=O)O)c1 4934015 KCXDITPADBQRRG-OQLLNIDSSA-N 268.744 3.872 30 40 CHEB CCCn1c(C#N)cc(N)c1Sc1ccc(C)cc1 225888167 ADVGYKKWMZGLSJ-UHFFFAOYSA-N 271.389 3.812 30 40 CHEB C[C@@H]1CCCCN1c1ccc(-n2cccc2)cc1C#N 226279998 KKWVTKXDFKDSPP-CQSZACIVSA-N 265.360 3.728 30 40 CHEB Cc1cccnc1N=Cc1c(O)ccc2ccccc12 253618432 KVJQPVPRIHFWLW-UHFFFAOYSA-N 262.312 3.999 30 40 CHEB Cc1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1C 575416 OVZHWEPPOJVUGK-MHWRWJLKSA-N 254.289 3.962 30 40 CHEB Oc1ccccc1/N=C/c1nc(-c2ccccc2)oc1O 438439 IRPCEGJWSOWIST-LICLKQGHSA-N 280.283 3.503 30 40 CHEB N#Cc1cccc(NC(=O)/C=C/c2ccccc2Cl)c1 579418 ZGTLGHBVGXFDCQ-CMDGGOBGSA-N 282.730 3.864 30 40 CHEB CCCCCCCCC[C@@]1(C)O[C@@H]1C(=O)OCC 1633918 YHCBZNQNUSFQOF-UKRRQHHQSA-N 256.386 3.848 30 40 CHEB CCOC(=O)/C(=C\c1ccc(F)cc1)C(=O)c1ccccc1 8653237 HDZBCWFTFWWBRB-VBKFSLOCSA-N 298.313 3.655 30 40 CHEB NC(=O)c1ccccc1/N=C/c1ccc2ccccc2c1 18164481 FKWKKXVFFOONMY-UDWIEESQSA-N 274.323 3.689 30 40 CHEB COc1cc(/C=C/C(=O)c2ccc(C)o2)cc(OC)c1 22016453 YFXMEPWNIPFVHS-AATRIKPKSA-N 272.300 3.501 30 40 CHEB N#Cc1cn(C(=O)c2ccc(Cl)cc2)c2ccccc12 49877159 JDJATPFPECSGGB-UHFFFAOYSA-N 280.714 3.855 30 40 CHEB COc1ccc(C)cc1C(=O)/C=C/c1ccc(F)c(C#N)c1 89611860 CCSALSJAJBHLAE-FNORWQNLSA-N 295.313 3.911 30 40 CHEB O=C1/C(=C\c2ccccc2)CCOc2ccc(F)cc21 96988688 UWNTZLNMXMELFW-RAXLEYEMSA-N 268.287 3.875 30 40 CHEB COc1ccc(/N=C/c2ccccc2O)cc1Cl 100037332 XEEGVWCBNUYBFT-CXUHLZMHSA-N 261.708 3.805 30 40 CHEB CCCCN(c1ccccc1)[C@@H]1/C(=N\O)[C@H]2CC[C@H]1C2 257345296 QDDCLHDWKZETIW-XHQRPSNQSA-N 272.392 3.922 30 40 CHEB C/C(=N\Nc1nnc2c(n1)[nH]c1c(C)cccc12)C(C)(C)C 68511 ZWXIXOYPKQGRRC-VXLYETTFSA-N 296.378 3.648 30 40 CHEB N#CC(C#N)[C@@H](CC(=O)c1ccc(F)cc1)c1ccccc1 256472 KMQCNCUIBNCUCT-KRWDZBQOSA-N 292.313 3.846 30 40 CHEB CSC(=NSc1ccc(C)cc1[N+](=O)[O-])SC 496379 MOWRWJHWMZRTAE-UHFFFAOYSA-N 288.419 3.992 30 40 CHEB O=C(Nc1cccc2ccccc12)O/N=C\c1ccccn1 5022081 YJZMXEFEUCTOLS-UNOMPAQXSA-N 291.310 3.817 30 40 CHEB O=C1/C(=C/c2cc3ccccc3o2)Oc2cc(O)ccc21 11764828 OYJRPGCTFWLFIT-SXGWCWSVSA-N 278.263 3.755 30 40 CHEB biogenic C[C@H]1C[C@@H](C)CN(c2oc(-c3cccs3)nc2C#N)C1 13647338 PYGOOUQVAULJMR-PHIMTYICSA-N 287.388 3.757 30 40 CHEB OC1=NC(=N\c2cccc(F)c2)/C(=C\c2ccncc2)S1 95474581 PQRCKSPRZYVJPH-MDWZMJQESA-N 299.330 3.953 30 40 CHEB CCOc1cc(/C=C2/Cc3ccccc3C2=O)ccc1O 97993019 YSGVTMKATOAQRX-ZROIWOOFSA-N 280.323 3.613 30 40 CHEB CCC/C(Cl)=N\O[P@@](=O)(OCC)N(CC)CC 100900256 XKMZHPNJYBWOHC-JICACKBISA-N 284.724 3.842 30 40 CHEB Cc1cc(C#N)c(C)n1-c1ccccc1C(F)(F)F 223714143 AKWZYZMXSOVKBM-UHFFFAOYSA-N 264.250 3.985 30 40 CHEB N#CCc1ccc(NC(=S)NC2(C3CC3)CCCC2)cc1 225853269 XGRXFSCVYCJGBB-UHFFFAOYSA-N 299.443 3.762 30 40 CHEB C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC=CC(=O)[C@]43C)[C@@H]1CCC2=O 257346328 YJAXECHITCSXAX-XJCMGKNESA-N 286.415 3.943 30 40 CHEB CC/C(=C/C(=O)c1ccncc1)Nc1ccc(C)cc1 408751574 ZOQOJDWRBHJRGS-QINSGFPZSA-N 266.344 3.979 30 40 CHEB COc1ccc(/C=N/OC(=O)Nc2cccc(C)c2)cc1 223938 HFWAMRUAPWZXGN-GZTJUZNOSA-N 284.315 3.586 30 40 CHEB Cc1cccc(C(=O)N2C=Cc3ccccc3[C@H]2C#N)c1 3119094 HYHNHEHVUSUQRN-QGZVFWFLSA-N 274.323 3.686 30 40 CHEB N#Cc1ccc(OC(=O)c2ccc(F)cc2Cl)cc1 3279745 CGUMCXMVKAKOHC-UHFFFAOYSA-N 275.666 3.570 30 40 CHEB COc1ccc(C(=O)/C=C/Nc2ccc(O)cc2C)cc1 4674803 VCNDGNIGAVAYJD-MDZDMXLPSA-N 283.327 3.518 30 40 CHEB CCc1cc2c(N/N=C/c3ccccc3)ncnc2s1 4888902 BYELANXEEQSWFL-GIJQJNRQSA-N 282.372 3.700 30 40 CHEB Cc1ccc(C)c(NC2=CC(=O)CC(C)(C)C2)c1C#N 6507041 QQAKBMDGCDSRBM-UHFFFAOYSA-N 268.360 3.860 30 40 CHEB biogenic Cc1cc(C)c(/C=C/C(=O)c2cccnc2)cc1C 7739871 LSHZSDAUHVEMFF-VOTSOKGWSA-N 251.329 3.903 30 40 CHEB C#C[C@@]1(O)CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C 8580808 BFPYWIDHMRZLRN-UHZRXMQZSA-N 296.410 3.613 30 40 CHEB Cc1ccc(NC(=O)/C(O)=C/C(=O)c2ccc(C)cc2)cc1 100297020 ASAKZGKLTCVGEL-BOPFTXTBSA-N 295.338 3.567 30 40 CHEB C/C=C/C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)F 1565661353 SCHJPTCKRBUKNS-DUXPYHPUSA-N 296.182 3.719 30 40 CHEB N#Cc1sc2nc(-c3ccccc3)c3c(c2c1N)CCC3 1384133 VFGSHKNLLIJLDT-UHFFFAOYSA-N 291.379 3.906 30 40 CHEB CSCc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1 3534008 IYAJCXXXQRXPPK-UHFFFAOYSA-N 282.368 3.674 30 40 CHEB C[C@@H](C#N)OC(=O)c1c2c(nc3ccccc13)CCCCC2 5291340 NZBHXCJVCNQOGL-LBPRGKRZSA-N 294.354 3.573 30 40 CHEB Cc1cc(C(=O)OCc2ccc(C#N)cc2)c(C)s1 5355726 RUFNNZFSLYVBPC-UHFFFAOYSA-N 271.341 3.594 30 40 CHEB Cc1c(/C=C/C(=O)c2ccc(Cl)cc2)cc(C#N)n1C 6049407 AYZRTKCGYCUZQL-VMPITWQZSA-N 284.746 3.755 30 40 CHEB CCCCCCCC(=O)Nc1ccccc1[N+](=O)[O-] 8453310 YXMSMTPSKFSODB-UHFFFAOYSA-N 264.325 3.894 30 40 CHEB N#Cc1ccc(C(=O)N(Cc2ccccc2F)C2CC2)cc1 12746477 ZOFOHXZNJWSJGX-UHFFFAOYSA-N 294.329 3.502 30 40 CHEB C[C@@H]1CCc2c(C#N)c(N)c(C#N)c(-c3ccccc3)c2C1 16609374 OJIODUHVFFXKQI-GFCCVEGCSA-N 287.366 3.804 30 40 CHEB Cc1ccc(N/C(S)=N\N=C2\C[C@@H]3CC=C[C@@H]23)c(C)c1 38391297 AVLRAPXDMAWMOO-PQKGRCELSA-N 285.416 3.953 30 40 CHEB Cc1cc(OCCCC#N)cc(C)c1Br 95734241 CRADRMWLHPNTDV-UHFFFAOYSA-N 268.154 3.749 30 40 CHEB C/C(=N\OCc1ccc(Cl)c(Cl)c1)c1cnn(C)c1 96035642 OMROJGYOOSJWTE-RQZCQDPDSA-N 298.173 3.668 30 40 CHEB O=[N+]([O-])c1cc(/C=N/c2ccc(O)cc2)ccc1Cl 292315 KBBRMGXKUYMAEO-OVCLIPMQSA-N 276.679 3.704 30 40 CHEB CCOc1ccccc1/C=N/c1cc([N+](=O)[O-])ccc1F 588138 OMVSCRQUQHGQON-LICLKQGHSA-N 288.278 3.883 30 40 CHEB Cc1cccc(CCC(=O)c2ccccc2C#N)c1C 2517426 YUCFDCNTUFZNJM-UHFFFAOYSA-N 263.340 3.991 30 40 CHEB CC(C)c1nc(C#N)c(NCCSc2ccccc2)o1 72427517 QGTMGVDTYOSVRJ-UHFFFAOYSA-N 287.388 3.874 30 40 CHEB Cc1cccc(C2=CCN(C[C@H](C#N)CCC#N)CC2)c1 92821824 DBTKCDGUOATRRV-INIZCTEOSA-N 279.387 3.528 30 40 CHEB C#CC[C@@H](NCc1ccc(F)c(F)c1)c1ccccc1 95441239 SRZZDLKKFPZGHQ-QGZVFWFLSA-N 271.310 3.819 30 40 CHEB N#CCCSc1ccccc1NC(=O)C[C@@H]1C=CCC1 95953542 VTHCECLYTKRFSP-CYBMUJFWSA-N 286.400 3.987 30 40 CHEB CC(=O)Nc1ccc(/N=C/c2ccc(C)s2)cc1 100033710 DCOBPEBOKBIFMH-OQLLNIDSSA-N 258.346 3.766 30 40 CHEB O=C1C=C(O)C[C@@H](c2ccccc2C(F)(F)F)C1 103566407 RKKIMQUARSSVSM-MRVPVSSYSA-N 256.223 3.594 30 40 CHEB CC(C)Cn1c(C#N)cc(N)c1Cc1ccc(Cl)cc1 225852327 CJCPYIGKMCUNKT-UHFFFAOYSA-N 287.794 3.842 30 40 CHEB Cc1ccc(NC(=O)CSCc2ccc(C#N)cc2)cc1 137311 QWYJPCABKQFSDW-UHFFFAOYSA-N 296.395 3.739 30 40 CHEB CCCCCCCOC(=O)C[N+](C)(C)C/C=C(\C)Cl 1815798 SVHVXWAPQLLHMQ-GXDHUFHOSA-N 290.855 3.719 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccccc2)c(OC)c1OC 7717822 WWYKTTKHXLXWAU-PKNBQFBNSA-N 298.338 3.609 30 40 CHEB COc1ccc2ccccc2c1/C=N\N1CCCCC1 16981011 XUAIFMDCEIBWRP-AQTBWJFISA-N 268.360 3.668 30 40 CHEB O=[N+]([O-])c1ccccc1/C=N/C12CC3CC(CC(C3)C1)C2 18068902 NLCWOZBFKBLSKH-WOJGMQOQSA-N 284.359 3.983 30 40 CHEB N#CCCSc1nc2cc(Cl)ccc2n1CCC#N 58156499 PPXMXGKFIRDWCO-UHFFFAOYSA-N 290.779 3.609 30 40 CHEB CCCCCCCCCOc1ccc(C(CO)CO)cc1 59608574 OQNBHTNBAQAFBO-UHFFFAOYSA-N 294.435 3.884 30 40 CHEB C[C@@H](OC(=O)c1ccc(Br)cc1)C(C)(C)C#N 95435522 AKTVATBXQBYKAU-SECBINFHSA-N 296.164 3.544 30 40 CHEB CCCC[C@@H](CC)[C@H](O)C#Cc1ccc(OC)c(OC)c1 95631932 JGVZPQDYEYYXHY-HZPDHXFCSA-N 290.403 3.633 30 40 CHEB C=C(Br)CN[C@@H](CCC#N)c1ccccc1 95986030 HSVNCFLMEGDSBE-ZDUSSCGKSA-N 279.181 3.530 30 40 CHEB CC[C@H](NCc1cc(C#N)ccc1F)c1c(C)noc1C 97374096 ZYXZSEKYYHIYFQ-HNNXBMFYSA-N 287.338 3.543 30 40 CHEB CC(C)C[C@H](/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)O 100366600 ZDKBDLUPBIVDFF-OXPCAQFLSA-N 278.392 3.685 30 40 CHEB N#CCc1ccc(NC(=S)NC2CCCCCC2)cc1 225353090 OVLPXFAANPCMLX-UHFFFAOYSA-N 287.432 3.762 30 40 CHEB C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(C=NO)cc21 252160175 PSYDHNWQQXGVIP-VIFPVBQESA-N 266.772 3.870 30 40 CHEB COc1cc(SC)ccc1C(=O)Nc1ccc(C#N)cc1 4524531 JTHKQDMGLZEOFC-UHFFFAOYSA-N 298.367 3.541 30 40 CHEB CCc1cc(Cl)n2c(nc3ccccc32)c1C#N 6024712 CUUJDAUMFHOCNP-UHFFFAOYSA-N 255.708 3.575 30 40 CHEB C[C@]1(C(Cl)(Cl)Cl)C=C/C(=N\O)C(Cl)=C1 104179820 UVFFWTNFFNXKJX-PQHBYJLHSA-N 274.962 3.886 30 40 CHEB CCN(CC)c1nc(SC)nc(-c2ccccc2)c1C#N 7995259 UCZLHLUZKFRTNX-UHFFFAOYSA-N 298.415 3.583 30 40 CHEB CCn1c(-c2cnn(C(C)(C)C)c2)nc2cc(C#N)ccc21 89302667 DEHABJGXXZXGDO-UHFFFAOYSA-N 293.374 3.546 30 40 CHEB Cc1cc(Cl)cc(C(=O)[C@@H](C#N)c2nc(C)cc(C)n2)c1 121487987 VCQPVIKQJYZNLE-CQSZACIVSA-N 299.761 3.545 30 40 CHEB Cc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1Cl 225856392 ANVUHVUSNQAXTE-UHFFFAOYSA-N 280.158 3.606 30 40 CHEB C[C@H]1C[C@@H](C)CN(c2c(N)cc(C#N)n2C2CCCC2)C1 225867445 GRBGQWDVIYKXBX-BETUJISGSA-N 286.423 3.539 30 40 CHEB N#CC1(CN2CCc3cc(-c4ccccc4)oc3C2)CC1 89851142 RDBAIAGRKMMURL-UHFFFAOYSA-N 278.355 3.608 30 40 CHEB CN(/N=C/C1=[N+](C)c2ccccc2C1(C)C)c1ccccc1 5765979 HCYCIVNMRGYTPR-UHFFFAOYSA-N 292.406 3.815 30 40 CHEB CSc1nc(NC(C)C)c(C#N)c(-c2ccc(C)cc2)n1 19820649 GGHZQPUUZXWKNM-UHFFFAOYSA-N 298.415 3.866 30 40 CHEB CC(=O)N(c1cccc(Cl)c1)c1nc(C)cc(C)c1C#N 178532 AMESJMVYJRZDRD-UHFFFAOYSA-N 299.761 3.908 30 40 CHEB N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCCCC1 135170 WQKOIGIXISYXPV-UHFFFAOYSA-N 287.750 3.857 30 40 CHEB CC(C)c1ccc([C@@H]2O[C@@]23COc2ccccc2C3=O)cc1 1094108 JLVPKKMZRBSRKZ-RBUKOAKNSA-N 294.350 3.895 30 40 CHEB C[C@@H](c1ccco1)N(C(=O)c1cccc(C#N)c1)C1CC1 56181841 FOFWSYHFDRFXGV-LBPRGKRZSA-N 280.327 3.517 30 40 CHEB Oc1ccccc1/C=N/N=C/C=C/c1ccccc1 1709457 BFTRWEAEANFJBK-PQMZBUNGSA-N 250.301 3.510 30 40 CHEB biogenic Cc1cc(O)c(C(C)C)cc1/N=C/c1ccc(O)cc1O 104345119 ZHFPIEYOZCOZJF-GIJQJNRQSA-N 285.343 3.986 30 40 CHEB N/C(=N\OCc1ccc(Cl)cc1)c1ccc(Cl)cc1 29465021 LKRBGTLRSYETAO-UHFFFAOYSA-N 295.169 3.831 30 40 CHEB C#CC(CC)(CC)NC(=O)c1ccc(C(F)(F)F)cc1 3442852 ZUBREQRLJHXSJG-UHFFFAOYSA-N 283.293 3.627 30 40 CHEB C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(F)cc1 409343187 HRYHENKJOWSMSH-MDZDMXLPSA-N 259.280 3.926 30 40 CHEB COc1cc2c(cc1/C=N\c1ccc(F)c(C)c1)OCO2 409107863 XFELZECJVRQWRY-LSCVHKIXSA-N 287.290 3.622 30 40 CHEB C#C[C@]1(O)CC[C@@H]2[C@@H]3C=Cc4cc(O)ccc4[C@@H]3CC[C@]21C 253637092 CLXHHBFTRYNQBO-UTBUEMAESA-N 294.394 3.693 30 40 CHEB CCCCCCCOc1ccc(O)c(C(C)=O)c1 685937864 XRXGKIZLWCRUDM-UHFFFAOYSA-N 250.338 3.944 30 40 CHEB Cc1cc(C)cc(OCCC(=O)Nc2cccc(C#N)c2)c1 13011019 QJGKBCCVTQPVQY-UHFFFAOYSA-N 294.354 3.583 30 40 CHEB O=C(/C=C/c1cccc(Cl)c1)c1ccccc1O 5945809 MOKOXBWJYLCGIB-CMDGGOBGSA-N 258.704 3.942 30 40 CHEB CC(C)C(=O)Nc1ccc([C@H](C#N)c2ccccc2)cc1 32915034 JCECARWRZMYCPB-QGZVFWFLSA-N 278.355 3.937 30 40 CHEB CN(CC#CCOc1ccc(Cl)cc1)c1ccccc1 1743415 UZWHWGYRQCZSLC-UHFFFAOYSA-N 285.774 3.859 30 40 CHEB CCCC[C@H](CC)[C@H]1CC(=O)C=C(C)[C@@H]1C(=O)OCC 3881997 VOMWEKBBFUHRJE-IMJJTQAJSA-N 280.408 3.917 30 40 CHEB COc1ccc(/C=C\C(=O)c2ccc(OC)cc2)cc1 4900751 HDXVSZWKIHQDES-XGICHPGQSA-N 268.312 3.600 30 40 CHEB O=C(/C=C/c1ccccc1)c1cccc(N2CCCC2=O)c1 7350067 MAKCUKCXZORFHH-VAWYXSNFSA-N 291.350 3.710 30 40 CHEB N#CCSc1ncnc2sc3c(c12)CCCCC3 19796903 XHIPCPWGDHQZFR-UHFFFAOYSA-N 275.402 3.576 30 40 CHEB C=CCOC(=O)c1ccc(-c2ccc(N)cc2Cl)o1 73640331 ADKFVKWRBIEGKR-UHFFFAOYSA-N 277.707 3.525 30 40 CHEB Cc1cc(C)cc(N/C=C2\Oc3cc(O)ccc3C2=O)c1 100650872 CYNHIOIIARBWMC-SXGWCWSVSA-N 281.311 3.538 30 40 CHEB C#C[C@]1(O)CC[C@@H]2[C@H]3C=Cc4cc(O)ccc4[C@H]3CC[C@@]21C 252514445 CLXHHBFTRYNQBO-RMMWZPCPSA-N 294.394 3.693 30 40 CHEB Cc1ccc(/N=C/c2ccc(OCC(=O)O)cc2)cc1C 409199936 FVMPAPUHOLFNOR-VCHYOVAHSA-N 283.327 3.517 30 40 CHEB COc1ccc(N=CC=C2OC(C)(C)C(C)(C)O2)cc1 1505486601 APKVYLGVGJFNPG-UHFFFAOYSA-N 275.348 3.843 30 40 CHEB Cc1ccc(C(=O)O/N=C/c2ccc(Cl)cc2)cc1 41734 NEQURLHDKLUCDM-LICLKQGHSA-N 273.719 3.839 30 40 CHEB C=C(Br)[C@](F)(Cl)C(F)(F)Cl 2526362 WJCSYNKOPCMWGF-GSVOUGTGSA-N 257.864 3.631 30 40 CHEB biogenic CCc1cccc(Nc2ccc([N+](=O)[O-])cc2C#N)c1 4906009 IMANFBOJPBBZEI-UHFFFAOYSA-N 267.288 3.772 30 40 CHEB CN(C)c1ccc(/C=C2/Cc3ccccc3C2=O)cc1 12368245 YCKZAOPKIOWTEH-PTNGSMBKSA-N 263.340 3.575 30 40 CHEB C/C(CCc1ccc(O)cc1)=N/Nc1ccccc1 17303290 WMRUTWPEJXNGIR-LGMDPLHJSA-N 254.333 3.813 30 40 CHEB C#CCOc1cccc(/C=C/C(=O)c2ccc(OC)cc2)c1 45357885 KUPJHOYKYOOGRA-KPKJPENVSA-N 292.334 3.603 30 40 CHEB Cn1c(-c2ccccc2)cnc1SC[C@H](C#N)CCC#N 66402737 QYRMRQGXLQDJQQ-ZDUSSCGKSA-N 296.399 3.623 30 40 CHEB Cc1ccccc1NC(=O)CCSc1ccccc1C#N 95425978 YILVJOWFMPDWRS-UHFFFAOYSA-N 296.395 3.988 30 40 CHEB COc1ccc(/C=C2/CCOc3ccc(F)cc3C2=O)cc1 96988694 OWMSRUJURCVFLS-RAXLEYEMSA-N 298.313 3.883 30 40 CHEB O=C(/C(Cl)=N/O)c1ccc(-c2ccccc2)cc1 104033079 GYDDEJWKTNOAOF-PEZBUJJGSA-N 259.692 3.563 30 40 CHEB CCCCCc1c(N)cc(C#N)n1Cc1ccccc1F 225854659 NZPYFSFJDSOJMM-UHFFFAOYSA-N 285.366 3.862 30 40 CHEB CCCCCCOC(=O)[C@]1(C)O[C@@H]1c1ccccc1 1734129 HJASZXNFBZQHLE-GDBMZVCRSA-N 262.349 3.640 30 40 CHEB COc1ccc(/C=N/CC[C@H]2CCOC(C)(C)C2)cc1 2266009 TYSWNJMEOLDUIV-RAOBZKRQSA-N 275.392 3.709 30 40 CHEB CO/N=C/c1cccnc1Sc1ccc(Cl)cc1 3105146 HRTZAGVBOMMFIG-CXUHLZMHSA-N 278.764 3.867 30 40 CHEB C#CC[N+]1(CC#Cc2cccc3ccccc23)CCCCC1 4610676 FFQSGLJHGLEGNU-UHFFFAOYSA-N 288.414 3.825 30 40 CHEB Cc1c(Cl)cccc1NCC(=O)Nc1cccc(C#N)c1 7972239 NKWJPIQNYXKZPB-UHFFFAOYSA-N 299.761 3.571 30 40 CHEB N#C[C@](/C=C\c1ccccc1)(NO)Nc1cccc(Cl)c1 8655416 UQQPGRGXPZWEIL-YDZSZYSISA-N 299.761 3.664 30 40 CHEB O=[N+]([O-])c1ccc(/C=N/C23CC4CC(CC(C4)C2)C3)cc1 17195260 AKPYBCMNDWXYSG-WOJGMQOQSA-N 284.359 3.983 30 40 CHEB C#Cc1cccc(NC(=O)C2(c3ccccc3)CCC2)c1 25614202 FEROKGCYBSXOCX-UHFFFAOYSA-N 275.351 3.728 30 40 CHEB C[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc(C#N)c1 36397430 BWQPIQJAOUICRF-GFCCVEGCSA-N 298.773 3.573 30 40 CHEB Clc1ccccc1/C=N\C[C@@H]1COc2ccccc2O1 100390354 MRCAECHJWCINNN-ODGFMFMFSA-N 287.746 3.599 30 40 CHEB Cc1cccc(C(=O)Nc2cc(C(C)(C)C)sc2C#N)n1 154261483 XUXLQJVEIPVZCQ-UHFFFAOYSA-N 299.399 3.873 30 40 CHEB Cc1c(/N=C/c2ccc(C#N)cc2)cccc1[N+](=O)[O-] 346953 LVXFYSYUVBWJDS-LICLKQGHSA-N 265.272 3.526 30 40 CHEB O=C1S[C@H](c2ccccc2)N/C1=C\c1ccccc1 1707428 JKIIOFOLMSPCAU-QKXCFHHRSA-N 267.353 3.589 30 40 CHEB CCOC(=O)N1c2ccc3ccccc3c2C=C[C@H]1C#N 4963261 UDUPQJFRNMDWRK-ZDUSSCGKSA-N 278.311 3.722 30 40 CHEB CCOP(=O)(OCC)O/N=C(\CC)c1ccccc1 4963894 GNLAVBALDNPIRW-BUHFOSPRSA-N 285.280 3.998 30 40 CHEB CCOc1cccc(/C=C/C(=O)c2ccc(OC)cc2)c1 7939579 JYZPHVHXKWKQKZ-KPKJPENVSA-N 282.339 3.990 30 40 CHEB Fc1ccc(/C=N/NCc2ccc(Cl)cc2)cc1 10118828 NIJUACVWFPPFKM-VCHYOVAHSA-N 262.715 3.603 30 40 CHEB N#CCOc1ccc(NC(=O)c2cc3ccccc3o2)cc1 23150366 MFBIETPGIHGJFI-UHFFFAOYSA-N 292.294 3.587 30 40 CHEB c1ccc(N/N=C2/CSCc3ccccc32)cc1 31719455 BWPVGZSMJTWVQW-ICFOKQHNSA-N 254.358 3.750 30 40 CHEB C=C(C)CN(CC)C(=O)Nc1nc2ccccc2s1 58344144 GGCATDQAVGYKHI-UHFFFAOYSA-N 275.377 3.726 30 40 CHEB CN(CCCCC#N)[C@H](c1ccc(F)cc1)c1cccnc1 95395799 ZBPYEWKMXRDWTJ-GOSISDBHSA-N 297.377 3.936 30 40 CHEB CCCOc1ccc(NC(=O)C2(C)CCCC2)cc1C#N 225787987 KAIBSLUKCUIABL-UHFFFAOYSA-N 286.375 3.866 30 40 CHEB C#CCOc1cccc(CNc2cc(C)ccc2C)c1 409121626 ZAOLJRXDQVFFGX-UHFFFAOYSA-N 265.356 3.928 30 40 CHEB C=C1OC(c2ccccc2NC)=NC12CCCCC2 1636848 HYFDNBRHYSSQGB-UHFFFAOYSA-N 256.349 3.722 30 40 CHEB Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)o1 2742257 IABDKQCIDBBTDK-UHFFFAOYSA-N 286.356 3.652 30 40 CHEB N#Cc1ccc(C(=O)Nc2cccc(Cl)c2F)cc1 8015115 HCUUMAQCKFCFQD-UHFFFAOYSA-N 274.682 3.603 30 40 CHEB O=C1/C(=C\c2ccc(Cl)cc2)COc2ccccc21 12368251 DCQYQJQFGBXYDD-XFXZXTDPSA-N 270.715 3.999 30 40 CHEB CCc1ccc(C(=O)/C=C/c2ccc(OC)c(O)c2)s1 12762349 LVNWHOOALOKVRZ-QPJJXVBHSA-N 288.368 3.921 30 40 CHEB Cc1ccc2c(c1)C/C(=C\c1ccc(N(C)C)cc1)C2=O 19927793 DCNZSOINCRFTJX-LFIBNONCSA-N 277.367 3.883 30 40 CHEB Cc1cc(C)cc(C(=O)OCc2cc(C#N)ccc2F)c1 29867684 VAMOXGREAMCWOD-UHFFFAOYSA-N 283.302 3.671 30 40 CHEB CCCCCCCCNC(=O)c1c(OC)cccc1OC 97941780 BPFJGXZQTJHTTL-UHFFFAOYSA-N 293.407 3.794 30 40 CHEB N#CCc1ccc(N2CCC(O)=C3CCCC[C@H]32)cc1 100018670 YGYPQKZAWAUTIU-MRXNPFEDSA-N 268.360 3.717 30 40 CHEB Cc1c(CN[C@@H](C)c2ccc(C#N)cc2)cccc1[N+](=O)[O-] 119322451 LHPQHHSRHQFDIG-ZDUSSCGKSA-N 295.342 3.626 30 40 CHEB C=CCCC(=O)c1cc(Br)ccc1F 165313142 LJADIWRCMRQEST-UHFFFAOYSA-N 257.102 3.737 30 40 CHEB CCn1c(C)cc(/C=N\c2cccc(C(=O)OC)c2)c1C 409097880 HRFMETBRCBSBDN-WQRHYEAKSA-N 284.359 3.662 30 40 CHEB C=CCC(CC=C)C(=O)N[C@H]1CCC[C@@H](SC)C1 79101840 ZTTTXTFTJXUDIA-UONOGXRCSA-N 267.438 3.545 30 40 CHEB C[C@@H](c1cccs1)[S@](=O)Cc1ccc(C#N)cc1 84667335 RYPBXVUDQUNFMI-VOJFVSQTSA-N 275.398 3.630 30 40 CHEB COc1cccc(C(=O)[C@H](CC#N)c2ccccc2)c1 55026207 HMXMGBYVCZQHCC-MRXNPFEDSA-N 265.312 3.575 30 40 CHEB Sc1nc(-c2ccccc2)cn1/N=C/c1ccsc1 6211038 URYAMONLOAXUJC-OVCLIPMQSA-N 285.397 3.783 30 40 CHEB N#Cc1csc(CNc2cccc(OCCF)c2)c1 89780709 HXRMWGNQGVQDLB-UHFFFAOYSA-N 276.336 3.580 30 40 CHEB O=C1S[C@@H](c2ccccc2)N/C1=C/c1ccccc1 31672472 JKIIOFOLMSPCAU-GOFCXVBSSA-N 267.353 3.589 30 40 CHEB C=CCOC(=O)c1ccc2nc(-c3cccnc3)sc2c1 73635218 WODIZPCOUVQPFH-UHFFFAOYSA-N 296.351 3.701 30 40 CHEB Fc1ccc(OC(F)(F)F)c2[nH]c(C(F)(F)F)nc12 258830954 JCOMHDOONCGSHS-UHFFFAOYSA-N 288.122 3.619 30 40 CHEB C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C#N)C1 298265 WXXGIUQWWHWEHL-LLVKDONJSA-N 296.395 3.997 30 40 CHEB O=C1CCCC(Nc2ccc(Cl)cc2)=C1Cl 5253426 VKZVSZANPILWCX-UHFFFAOYSA-N 256.132 3.955 30 40 CHEB C=CCOc1ccc(NC(=O)COc2ccccc2C)cc1 14039173 MBQUFSSLTIQJDS-UHFFFAOYSA-N 297.354 3.577 30 40 CHEB O=C(/C=C/c1cnn(Cc2ccccc2)c1)c1cccs1 14242711 ARSQUNBCACTPEW-CMDGGOBGSA-N 294.379 3.889 30 40 CHEB CN1C=CC(=C/C=C2\C=CC(=O)C(C(C)(C)C)=C2)C=C1 14982346 PNRLDHBQABKNSE-GIDUJCDVSA-N 267.372 3.923 30 40 CHEB CC(C)(C)c1cc(-c2ccc(F)cc2)c(C#N)c(N)n1 22130710 DXILOQPDULTKQV-UHFFFAOYSA-N 269.323 3.639 30 40 CHEB N#Cc1ccccc1OCc1nc2ccccc2n1C(F)F 25462679 QBIKAZVAUSKNBK-UHFFFAOYSA-N 299.280 3.882 30 40 CHEB COc1ccc(/C=C\C(=O)c2ccc(F)cc2)c(OC)c1 33364583 BZMXLKULLDWQBK-POHAHGRESA-N 286.302 3.739 30 40 CHEB CCOc1ccc(/C(C)=N\Nc2nc3ccccc3[nH]2)cc1 34877688 ZYWFRTDZRJCGLU-NDENLUEZSA-N 294.358 3.798 30 40 CHEB CC(C)(C)n1cc(C#N)c2c(C(F)(F)F)ccnc21 40566680 MZYMBYQKJOGFEE-UHFFFAOYSA-N 267.254 3.682 30 40 CHEB COc1ccc(OC)c(/C=C/C(=O)c2ccc(C)o2)c1 71977220 AABYHXILLYTODR-FNORWQNLSA-N 272.300 3.501 30 40 CHEB C=CCOc1cc(C(=O)NC2CCCC2)cc2occc12 72240238 HSTCSHPLZCPPPL-UHFFFAOYSA-N 285.343 3.670 30 40 CHEB CSc1ccsc1C(=O)N(CCC#N)CC(C)(C)C 72287817 XWOPDGGAOMJWPZ-UHFFFAOYSA-N 296.461 3.872 30 40 CHEB N#Cc1cccc(C(=O)Nc2ccc3[nH]c(=S)oc3c2)c1 79111964 QWTAMWTYDFTKCC-UHFFFAOYSA-N 295.323 3.614 30 40 CHEB N#C[C@@H](C(=O)c1ccc(Cl)cc1)C(=O)c1cccs1 103259709 MINIPQYOOVWMBP-NSHDSACASA-N 289.743 3.607 30 40 CHEB COc1ccc(C(=O)/C=C/Nc2ccc(F)c(C)c2)cc1 107761811 WJLHQOUPWLNNIU-MDZDMXLPSA-N 285.318 3.951 30 40 CHEB CCCCSc1nc(N)c(C#N)c(C2CCCCC2)n1 225894848 RYEGHEJZVDJIPF-UHFFFAOYSA-N 290.436 3.870 30 40 CHEB N#CC1(c2ccc(Br)c(F)c2)CCC1 238617829 YLVQAMYPEFTSOC-UHFFFAOYSA-N 254.102 3.533 30 40 CHEB C(=N/c1ccc(/N=C/c2ccc[nH]2)cc1)\c1ccc[nH]1 69882 VJGIDPMSVFBNBQ-AYKLPDECSA-N 262.316 3.844 30 40 CHEB Cc1cccc(C(=O)Nc2sc3c(c2C#N)CCC3)c1 782899 YDPCFQBXFXDBIO-UHFFFAOYSA-N 282.368 3.669 30 40 CHEB N#Cc1ccc(Oc2ncnc3sc4c(c23)CCC4)cc1 5517494 YEJLRFWXOILYNF-UHFFFAOYSA-N 293.351 3.844 30 40 CHEB N#CC1(NC(=O)c2c(Cl)cccc2Cl)CCCC1 12357195 JPTINSGANUDGGF-UHFFFAOYSA-N 283.158 3.560 30 40 CHEB C=CCCCCCCCC[C@@H](CCC(=O)O)C(=O)O 72320482 BQDDETQOEIBFGQ-ZDUSSCGKSA-N 270.369 3.859 30 40 CHEB biogenic,in-vitro Cc1ccc(C#C[C@](C)(O)c2ccccc2)c(C)c1 95633527 FKSCKQQQPQPYFF-SFHVURJKSA-N 250.341 3.563 30 40 CHEB CCC[C@H](/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC 100366699 KOEGLWOALZQQBJ-JBLMQCFDSA-N 292.419 3.917 30 40 CHEB CCCCCCCCCON1C(=O)c2ccccc2C1=O 100844477 FFZCGCYLYXDYHT-UHFFFAOYSA-N 289.375 3.965 30 40 CHEB CCOC(=O)[C@@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)CC 103210112 FWRBSMDCBOIVDL-UWERIBQESA-N 278.392 3.527 30 40 CHEB N#CCCCc1nc2cc(Cl)c(Cl)cc2[nH]1 225296363 XSYFFCCMSZTKCZ-UHFFFAOYSA-N 254.120 3.716 30 40 CHEB N#Cc1cc(N)c(Oc2ccc(F)cc2)n1C1CCCC1 225882784 YPHHLXCXYVMXRJ-UHFFFAOYSA-N 285.322 3.988 30 40 CHEB Cc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1 315506 NVQONXZSWWCABJ-LICLKQGHSA-N 272.279 3.717 30 40 CHEB Cc1ccc(-c2oc3ccccc3c(=O)c2OCC#N)cc1 1791330 LITCKBAOXMKNTI-UHFFFAOYSA-N 291.306 3.671 30 40 CHEB biogenic,in-vitro N#CCCCCC(=O)c1ccccc1Br 2392774 WNKOYLWJIKUNRJ-UHFFFAOYSA-N 266.138 3.716 30 40 CHEB CN/N=C1\CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]12C 5369402 SBVFQTNRIXLYNI-XPZPPVPWSA-N 298.430 3.824 30 40 CHEB COc1ccc(/C(C)=N/N2[C@@H](C)CCC[C@H]2C)c(OC)c1 15911481 WVWQSPFLYDQOJZ-AXCFWUDQSA-N 290.407 3.691 30 40 CHEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)OC1CCCCC1 19676883 WHNPAXNKOWOGDE-UHFFFAOYSA-N 298.342 3.740 30 40 CHEB Cc1n[nH]c(C)c1/C=C/C(=O)c1ccc(Cl)cc1 40114054 YQAPAWFBDBTLFI-BQYQJAHWSA-N 260.724 3.576 30 40 CHEB N#Cc1ccc(F)cc1CN1CC=C(c2ccccc2)CC1 95965736 BGVGKEKEMNDQRK-UHFFFAOYSA-N 292.357 3.987 30 40 CHEB N#Cc1ccc(/N=C/c2ccc(N3CCCC3)o2)cc1 59138169 BUGZMKGNFKVUBA-LDADJPATSA-N 265.316 3.502 30 40 CHEB C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc2c(c1)OCO2 110332809 GVRINUNHCHWCHD-UKTHLTGXSA-N 295.338 3.922 30 40 CHEB COc1ccc(/C(C)=N/N(C)c2ccccc2)cc1OC 4579229 NRHOGYXJSGIJJD-QGOAFFKASA-N 284.359 3.564 30 40 CHEB CC1(C)[C@@H](CC#N)C[C@H]1C(=O)/C=C/c1ccccc1 5477877 NJBLUXNBMCTNQT-JJGIJDNGSA-N 253.345 3.845 30 40 CHEB Oc1cccc(/C=N/Nc2nc(-c3ccccc3)cs2)c1 4672702 FYBWJYLGOWNZEK-LICLKQGHSA-N 295.367 3.962 30 40 CHEB N#Cc1ccc(C(F)(F)F)c(NCc2nccs2)c1 97096955 ZRVYKEOUQUVSQQ-UHFFFAOYSA-N 283.278 3.646 30 40 CHEB CCOc1ccc(/C=N/c2ccccc2OC)cc1 361294 IYLIQOMQPKEMJJ-SFQUDFHCSA-N 255.317 3.845 30 40 CHEB Clc1cccc(Cl)c1N/N=C/c1ccccn1 6283668 LKFANOJAMSVZNI-LZYBPNLTSA-N 266.131 3.834 30 40 CHEB COc1ccc(/C=C/C(=O)c2cccc(Cl)c2)cc1O 6340631 DHUCXKSXHYJTLK-FNORWQNLSA-N 288.730 3.950 30 40 CHEB CC(C)C[C@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)O 245241226 ZDKBDLUPBIVDFF-UHOODBQHSA-N 278.392 3.685 30 40 CHEB Cc1cc(C#N)ccc1Oc1ncnc2ccsc12 76269752 RBXHXFZHVCVNIM-UHFFFAOYSA-N 267.313 3.664 30 40 CHEB O=C(O)c1ccccc1/C=N/Cc1ccccc1Cl 20064316 AURWPEMEQCTEAC-RQZCQDPDSA-N 273.719 3.657 30 40 CHEB O=C(/C=C/c1cccc2c1OCO2)c1cccc(Cl)c1 40139551 YMEANYUHWRSKDX-BQYQJAHWSA-N 286.714 3.965 30 40 CHEB C#C[C@@]1(O)CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21C 3830793 BFPYWIDHMRZLRN-VYJAJWGXSA-N 296.410 3.613 30 40 CHEB O[C@@H]1[C@H]2CCC[C@@H]1[C@@]13CCCC[C@@]1(O3)[C@H]2c1ccccc1 4026209 DNEOQBWZOLXNQO-NQSUBMFWSA-N 284.399 3.643 30 40 CHEB N#Cc1ccccc1CSc1ccccc1[N+](=O)[O-] 4137055 NSUVDDJTOCAQPC-UHFFFAOYSA-N 270.313 3.759 30 40 CHEB Cc1nc(Cl)cc(N/N=C/c2cccc(Cl)c2)n1 4595584 YFIIKGIPTROMLU-VIZOYTHASA-N 281.146 3.538 30 40 CHEB COc1cc(/C=C/C(=O)c2ccccc2)cc(OC)c1OC 4996070 MFDFEQQOFGIZAS-MDZDMXLPSA-N 298.338 3.609 30 40 CHEB biogenic COc1ccc2c(c1)[C@@]1(C)CCC[C@@H](C#N)[C@@H]1CC2 5004287 MKBDYQKAOLSFGI-QRTARXTBSA-N 255.361 3.839 30 40 CHEB O=C1/C(=C/c2ccc3ccccc3n2)Oc2cc(O)ccc21 8792580 QKLICKFAHNDKHG-MFOYZWKCSA-N 289.290 3.557 30 40 CHEB biogenic COc1ccc(/C=C/C(=O)c2cccc(C)c2)cc1 71793415 IHIWOJSZFNCAIS-DHZHZOJOSA-N 252.313 3.900 30 40 CHEB CCCCc1ccc(C#CCO[C@H](C)OCC)cc1 95633265 XCMACPGSPFDBQX-OAHLLOKOSA-N 260.377 3.780 30 40 CHEB O=[N+]([O-])c1ccccc1/N=C/c1ccccc1Cl 100539401 AYDNYRLDWZODCS-OQLLNIDSSA-N 260.680 3.999 30 40 CHEB C=CCOc1cccc(NC(=O)c2ccc(OC)c(C)c2)c1 224310517 PJJOWKLSEDMCJL-UHFFFAOYSA-N 297.354 3.821 30 40 CHEB COc1ccccc1[C@]1(CC#N)CCO[C@H](C(C)C)C1 520601 PPMCNHHTASMGPG-DLBZAZTESA-N 273.376 3.682 30 40 CHEB CCCCCCC(=O)/C=C/c1ccc2c(c1)OCO2 1559611 PJPGDSMGAMXPEF-VQHVLOKHSA-N 260.333 3.968 30 40 CHEB Cc1cc(O)ccc1N=C1C=C(Cl)C(=O)C(Cl)=C1 4786627 HOSANFGGQUKMCU-UHFFFAOYSA-N 282.126 3.601 30 40 CHEB C/C(=N\Nc1cc(C)c2ccccc2n1)c1ccco1 20823498 VLRCGUCFCFHEKS-LDADJPATSA-N 265.316 3.972 30 40 CHEB N#Cc1ccc(Sc2cccc(Br)c2)nc1 55307689 HXFRDQADIRLBNU-UHFFFAOYSA-N 291.173 3.867 30 40 CHEB COc1cc(-c2nc3ccccc3s2)ccc1OCC#N 8112907 GYQBQVVEKVDLFF-UHFFFAOYSA-N 296.351 3.874 30 40 CHEB C[n+]1cc(-c2ccc3ccccc3n2)c(C#N)c2ccccc21 18196503 XWYNZQFTROTHTM-UHFFFAOYSA-N 296.353 3.751 30 40 CHEB CCCn1c(C)nnc1S[C@H](C#N)C1CCCCC1 89707469 ZFZQAWHXGSEVPZ-CYBMUJFWSA-N 278.425 3.561 30 40 CHEB Cc1cc(N2CCOCC2)ccc1/C=N/c1cccc(F)c1 409070204 LAIOIAKSVOBMHK-DEDYPNTBSA-N 298.361 3.721 30 40 CHEB CCOc1cccc(N/C=C2\CCCCCC2=O)c1 33731881 RWDWTQNMEYEVGI-OUKQBFOZSA-N 259.349 3.914 30 40 CHEB CC1(C)OB(C2=CCCc3cc(C#N)ccc32)OC1(C)C 170023246 XVGIGXQBIKZYBX-UHFFFAOYSA-N 281.164 3.519 30 40 CHEB CC(C)N(CC#C[C@@]1(C)CCCC(C)(C)O1)C(C)C 6668123 VIRILIWJMAGPET-QGZVFWFLSA-N 265.441 3.846 30 40 CHEB Cc1ccccc1N/N=C1/C(O)=Nc2ccc(F)cc21 7892259 MCUOKXBQVOMYEM-UHFFFAOYSA-N 269.279 3.552 30 40 CHEB Cc1ccc(/N=C/c2cc([N+](=O)[O-])cc(C)c2O)c(C)c1 2056880 NGUCZPJIMCCELT-RQZCQDPDSA-N 284.315 3.976 30 40 CHEB COc1ccc(/C=N\[C@@H]2C[C@H](C)CC[C@@H]2C)c(OC)c1 104151914 JUWCYMHHKXRRGP-JSGKOMLCSA-N 275.392 3.947 30 40 CHEB Cc1nnc(Oc2ccc(C(F)(F)F)cc2)c(C#N)c1C 12888775 MKBIGBXCXODBIO-UHFFFAOYSA-N 293.248 3.776 30 40 CHEB Fc1ccc(N/N=C/c2ccccc2F)c(F)c1 5162263 POTNAUSRABOPPX-CAOOACKPSA-N 250.223 3.550 30 40 CHEB O=C1N/C(=N/c2ccccc2)S/C1=C\c1ccc(F)cc1 17373687 CZCSLZYIOLVCDV-UVTDQMKNSA-N 298.342 3.717 30 40 CHEB C=CCOc1cccc(CNc2ccc(OC)cc2)c1 409115447 JEWBJHRBSKTDDI-UHFFFAOYSA-N 269.344 3.872 30 40 CHEB O=[N+]([O-])c1ccc(/N=C\c2ccc(N3CCCC3)o2)cc1 408854088 XGJQYAVNNZWTQQ-WJDWOHSUSA-N 285.303 3.539 30 40 CHEB C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(N(C)C)cc1 409361630 QSPCLPVABWFPLK-VAWYXSNFSA-N 284.359 3.853 30 40 CHEB C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]3O)[C@@H]12 256335390 YSGQGNQWBLYHPE-JQLODVDDSA-N 288.431 3.735 30 40 CHEB investigational Cc1ccc(/N=C\c2cccc([N+](=O)[O-])c2)c(C)c1 272055 DBDZIKXNGYFZNF-YBEGLDIGSA-N 254.289 3.962 30 40 CHEB CC(C)c1nc(Cl)nc(-c2ccc(F)cc2)c1C#N 205924862 UWPWDEXXZUMRLK-UHFFFAOYSA-N 275.714 3.931 30 40 CHEB CC1=C/C(=N\Nc2ccc(Cl)c(C(=O)O)c2)CC1 5020061 UJGOJRKFTFKPTK-DHDCSXOGSA-N 264.712 3.546 30 40 CHEB N#CCc1ccc(Oc2ncnc3sccc23)cc1 7980498 KZTOYYZXUSBOOI-UHFFFAOYSA-N 267.313 3.550 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccccc1SC 620317457 QJQYKQWPJYPLGV-BETUJISGSA-N 273.401 3.732 30 40 CHEB O=C1/C(=C/c2ccc(Cl)cc2)Oc2ccccc21 1635386 JIWJNEVCSMZRGO-ZROIWOOFSA-N 256.688 3.956 30 40 CHEB biogenic,in-vitro COc1cccc(OCc2ccccc2Cl)c1C#N 2539769 GCIORKDTAMLZOY-UHFFFAOYSA-N 273.719 3.799 30 40 CHEB CCOc1ccccc1/C=N/c1ccc([N+](=O)[O-])cc1 4589905 IMJBNYMORWUPGG-LFIBNONCSA-N 270.288 3.744 30 40 CHEB O=C(/C=C\c1ccc(O)cc1)c1ccc(Cl)cc1 8615677 JQKBSQAFXLEIII-KMKOMSMNSA-N 258.704 3.942 30 40 CHEB Cc1nc(SC[C@H](O)c2ccccc2)c(C#N)c(C)c1C 10273213 MKTWWXFNOTYDNL-INIZCTEOSA-N 298.411 3.704 30 40 CHEB NC(=S)c1ccc(/C=N/c2nc3ccccc3s2)cc1 18157685 DZZGEXJEWYYNLZ-RQZCQDPDSA-N 297.408 3.681 30 40 CHEB CC(=O)/C=C\c1nnc2ccccc2c1-c1ccc(C)o1 33148343 SIBYHHZQKVLWIW-CLFYSBASSA-N 278.311 3.800 30 40 CHEB CC(C)c1ccc(-c2c3c([nH]c(=O)c2C#N)CCCC3)cc1 41482366 HURVOFRTVCMSOM-UHFFFAOYSA-N 292.382 3.916 30 40 CHEB C[C@@H](c1cccc(Cl)c1)N(C)c1ccc(C#N)cn1 58003359 FEYSZHOPESIQFE-NSHDSACASA-N 271.751 3.804 30 40 CHEB C[C@H](Sc1cccc(C#N)c1)c1nc(C2CC2)no1 89913638 XHVGLVIMGFNREH-VIFPVBQESA-N 271.345 3.672 30 40 CHEB CCCC[C@@H](O)C#Cc1ccc(Cl)c(Cl)c1 95633497 YCXXVSUMVOZVTN-LLVKDONJSA-N 257.160 3.896 30 40 CHEB N#C/C(=N\Nc1ccccc1)C(=O)c1ccccc1Cl 103743931 LXTDBRZBJRMSSG-XMHGGMMESA-N 283.718 3.514 30 40 CHEB C[C@@H]1C[C@@H](C)CN(c2cc(C#N)c(C#N)cc2Cl)C1 482254 DMQYENWZWTWSMM-GHMZBOCLSA-N 273.767 3.566 30 40 CHEB C=CCOc1ccc(CNc2ccccc2)cc1OC 6320054 KNKFAGKERQPXTH-UHFFFAOYSA-N 269.344 3.872 30 40 CHEB O=C(c1ccco1)N1CCCS/C1=N\c1ccccc1 12538784 ANDZPVSMSZLMMA-NXVVXOECSA-N 286.356 3.546 30 40 CHEB CCCOc1cccc(/C=N/NCc2ccccc2OC)c1 20762873 GUPHXRWREOPYQI-CPNJWEJPSA-N 298.386 3.608 30 40 CHEB CN1C/C(=C/c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 28495382 GHSYIDDDJZZVKM-MGYAYREDSA-N 289.378 3.668 30 40 CHEB N#CCOc1ccc(C(=O)/C=C/c2cc(F)ccc2F)cc1 40139701 OMFKFFBOWILOKR-FPYGCLRLSA-N 299.276 3.763 30 40 CHEB C=C(C)CSc1nnc(C2CC2)n1-c1ccccc1 48265546 PRSPTKHSCQXSRS-UHFFFAOYSA-N 271.389 3.813 30 40 CHEB Oc1ccccc1/N=C\c1ccc(Br)cc1 100183517 XHIIEEPPCLKWQN-DHDCSXOGSA-N 276.133 3.905 30 40 CHEB CC(C)c1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1 409099731 SJKVNBBIQQGDOS-LICLKQGHSA-N 284.319 3.559 30 40 CHEB C=C(Br)CCc1ccc(C(=O)OCC)cc1 2245370 IAIWCHNSFKSQJZ-UHFFFAOYSA-N 283.165 3.705 30 40 CHEB COc1ccc(/C(CCc2ccccc2)=N\O)c(OC)c1 5513221 YDUBKJRWMJNANT-VLGSPTGOSA-N 285.343 3.515 30 40 CHEB COc1ccc2c(c1)C(=O)C[C@@H]1[C@@](C)(C#N)CCC[C@@]21C 6823852 OGYLAELZNRMFJC-KURKYZTESA-N 283.371 3.869 30 40 CHEB CCc1cccc(C)c1Nc1nnc(SCC#N)s1 9468841 LTQJKNUZJZMLQX-UHFFFAOYSA-N 290.417 3.768 30 40 CHEB O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccccc1 12375785 PXRKFAGFTREDNS-UVTDQMKNSA-N 283.714 3.685 30 40 CHEB O=C1/C(=C\c2ccc(O)cc2)CC/C1=C/c1ccc(O)cc1 17251668 YSEMBYWAAKOCKW-NFLUSIDLSA-N 292.334 3.928 30 40 CHEB biogenic CC(C)(C)c1nc(C#N)c(Sc2ccccc2)o1 27664025 PFKUGLOZWXDNBZ-UHFFFAOYSA-N 258.346 3.995 30 40 CHEB O=C(/C=C/c1csnn1)c1cc(Cl)ccc1Cl 44013318 HMVNHCYMYDBEIQ-DUXPYHPUSA-N 285.155 3.741 30 40 CHEB CCOc1ccccc1/N=C/c1cccc(OCC)c1O 44835981 YDRLIQGCSBFDCC-LDADJPATSA-N 285.343 3.940 30 40 CHEB O=C1CCCC2=C1[C@@H]1CCC[C@@](NCc3ccccc3)(C1)O2 68564690 DROFMUVYDHRJJH-BEFAXECRSA-N 297.398 3.700 30 40 CHEB C=C(C)COc1cccc(NC(=O)N(CC)CC)c1 72093555 BNEMHHLHXKMGCA-UHFFFAOYSA-N 262.353 3.515 30 40 CHEB CCCC/C(C)=N\n1c(-c2ccco2)cs/c1=N\C 105800575 PSMRJXSGUIFTMN-MMTKKUHRSA-N 277.393 3.754 30 40 CHEB C=CCOC(=O)c1ccc(OCc2ccc(C)cc2)cc1 216807100 BGUVJOXYLHLLMZ-UHFFFAOYSA-N 282.339 3.917 30 40 CHEB Brc1ccccc1C=NNc1ccccc1 256080965 AGUARNBWSQREFB-UHFFFAOYSA-N 275.149 3.895 30 40 CHEB N#Cc1ccc(-c2ccn([C@@H]3CCCCO3)n2)cc1Cl 1344282151 ZHOCKJWZEYJZAM-HNNXBMFYSA-N 287.750 3.774 30 40 CHEB C=CCc1cc(C=O)cc(OC)c1OCc1ccccc1 5661120 OAJGEBTXXDSWHF-UHFFFAOYSA-N 282.339 3.815 30 40 CHEB C[C@@]12CC(=O)C=C1CC[C@@H]1[C@@H]3CC[C@@](C)(O)[C@]3(C)CC[C@H]12 6468620 WAVAWRNIAQZTBO-PKRLLGJHSA-N 288.431 3.879 30 40 CHEB C=CCOc1ccccc1NC(=O)NC1CCCCC1 9815454 KLVBROCGLDZGGU-UHFFFAOYSA-N 274.364 3.706 30 40 CHEB COc1ccccc1/C=C1/Cc2ccccc2C1=O 12368241 CLFNHKWJZKXJQU-KAMYIIQDSA-N 250.297 3.518 30 40 CHEB CCOc1cc(/C=C/C(=O)c2ccc(C)o2)ccc1O 12553024 JSFSAYMQOWKUOX-FNORWQNLSA-N 272.300 3.588 30 40 CHEB C=CCn1c(C)nnc1S[C@@H](C)c1ccc(F)cc1 44865830 JCRCULGFTWLROE-JTQLQIEISA-N 277.368 3.765 30 40 CHEB C=CCn1cnc(-c2ccccc2)c1-c1ccncc1 63869816 QIOUNUOPACVLGF-UHFFFAOYSA-N 261.328 3.798 30 40 CHEB COc1ccccc1N/C(C)=C/C(=O)c1ccc(C)o1 409347470 PVZCPXRYBWLGFD-ZHACJKMWSA-N 271.316 3.795 30 40 CHEB C/C(=N\OC(=O)Nc1ccccc1)c1ccc(C)cc1 484561 GVYIAPIMWSHHBL-QGOAFFKASA-N 268.316 3.968 30 40 CHEB Cc1cc(C)c2c(c1)C(=O)/C(=C/c1ccccc1C(=O)O)C2 1647210 SIHGSIZDDRHKRD-NTEUORMPSA-N 292.334 3.824 30 40 CHEB Oc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1 4676396 HMCZBEORMIKDPZ-UHFFFAOYSA-N 262.124 3.682 30 40 CHEB COC(=O)c1ccc(/C=C/C(=O)c2ccc(C)cc2C)cc1 13135443 MHNSDNMBRWVVAO-YRNVUSSQSA-N 294.350 3.986 30 40 CHEB Fc1ccc(C/N=C/c2ccc3[nH]ccc3c2)cc1 19894222 WQBTYXJXHLEDQX-WOJGMQOQSA-N 252.292 3.926 30 40 CHEB CCOc1cccc(/C=C/C(=O)c2ccccc2)c1 32107549 LZBNFKMJNPRXGU-VAWYXSNFSA-N 252.313 3.981 30 40 CHEB CCCCCCCCNCCC(=O)OC(C)(C)C 100408285 AMCMOBBMEPPNJL-UHFFFAOYSA-N 257.418 3.668 30 40 CHEB C/C(=C\c1cccc(OCCCC#N)c1)c1cnccn1 187648599 IXAXMBSAKNPODE-SDNWHVSQSA-N 279.343 3.720 30 40 CHEB COc1ccc(Cl)cc1N/C=C/C(=O)C(C)(C)C 409091072 SWLPEDBPBCENMB-BQYQJAHWSA-N 267.756 3.889 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccc(Cl)c1 620316742 GTWNSPRDZXQNEX-OKILXGFUSA-N 261.752 3.663 30 40 CHEB C[C@@H]1C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)C(=O)CC[C@H]3[C@@H]12 4933929 GYXFOOCGIVDNFH-BFYPKQJSSA-N 286.415 3.943 30 40 CHEB COc1ccc(C(=O)/C=C\c2ccc(OC)cc2OC)cc1 31319115 QASJJCFLWLUQLE-XFFZJAGNSA-N 298.338 3.609 30 40 CHEB C=CCNC(=S)Nc1c(C)cc(Br)cc1C 44195204 HHCOISODHVGHGU-UHFFFAOYSA-N 299.237 3.538 30 40 CHEB Cc1c(/C=N/c2cccc(O)c2)c2ccccc2n1C 59250115 VBGRBGGLOJGKJQ-WOJGMQOQSA-N 264.328 3.943 30 40 CHEB Cc1ccc(/C=C2\C(=O)ON=C2c2ccc(Cl)cc2)o1 59483057 JAWLGGPYYTVRHW-JYRVWZFOSA-N 287.702 3.586 30 40 CHEB Cc1c(F)cccc1NC(=S)Nc1cccc(C#N)c1 71760530 UQSDMXLPJUKYIZ-UHFFFAOYSA-N 285.347 3.815 30 40 CHEB CCCC[C@H](CC)[C@H](O)C#Cc1cc(F)ccc1OC 95633646 SYIQANMRVMWVGL-XJKSGUPXSA-N 278.367 3.763 30 40 CHEB CC(=O)/C(=C/Nc1ccc(C(C)=O)cc1)c1ccccc1 100068187 FLILAHTZTVPBGP-PDGQHHTCSA-N 279.339 3.931 30 40 CHEB CCCCCCCNCc1ccnn1CC(C)C 256053672 SIRGNUORDYRNDL-UHFFFAOYSA-N 251.418 3.599 30 40 CHEB CC(C)(C)N(OC(=O)c1ccccc1)C(=O)c1ccccc1 1869959 PLXHVQVLZHOFDY-UHFFFAOYSA-N 297.354 3.699 30 40 CHEB COc1cc(/C=C\C(=O)c2ccccc2)cc(OC)c1OC 4958295 MFDFEQQOFGIZAS-KTKRTIGZSA-N 298.338 3.609 30 40 CHEB Cc1ccc(C)c(SCC(=O)Nc2cccc(C#N)c2)c1 5019631 OQXKAVCKLDIXPE-UHFFFAOYSA-N 296.395 3.906 30 40 CHEB C=C(C)Cn1cnc2sc(-c3ccccc3)cc2c1=O 16619681 UZJIVKUMIJKNQQ-UHFFFAOYSA-N 282.368 3.701 30 40 CHEB Oc1ccccc1/C=N/N=C\c1c(O)ccc2ccccc12 16919837 PHRNPTKIRJLLDZ-ZZUVKVOASA-N 290.322 3.704 30 40 CHEB C=C(C)CNC(=S)NC1c2ccccc2-c2ccccc21 22270939 TYMDEBRMTSWSNG-UHFFFAOYSA-N 294.423 3.797 30 40 CHEB COc1cc(/C=C\C(=O)c2ccc(Cl)cc2)ccc1O 33374196 KCTNGNPVURILGU-WAPJZHGLSA-N 288.730 3.950 30 40 CHEB N#C[C@@H](C(=O)c1ccsc1)c1ccc(C(F)(F)F)cn1 41554547 YWGZYVKYFDXTOW-SNVBAGLBSA-N 296.273 3.652 30 40 CHEB N#CCC[C@@H](C#N)CN1CC[C@@H](CSc2ccccc2)C1 75964348 VIHBOLJUFLYDEF-JKSUJKDBSA-N 299.443 3.544 30 40 CHEB O=C1C=C[C@H]2C(=C1)Oc1cc(O)ccc1[C@H]2c1ccccc1 104972762 FXSRPTAPRMNVJN-KXBFYZLASA-N 290.318 3.556 30 40 CHEB N#CCC[C@@H](C#N)COc1cnc2ccc(Cl)cc2c1 284055123 SQJKUTFYRRMPPW-NSHDSACASA-N 285.734 3.711 30 40 CHEB COc1cccc(/N=C/c2cc(OC)c(OC)cc2C)c1 408549603 VNWCBBVTYIYPJF-WOJGMQOQSA-N 285.343 3.771 30 40 CHEB C=CCc1cc(C=O)ccc1OCc1ccc([N+](=O)[O-])cc1 408856374 HWIDEQDOAGAKJA-UHFFFAOYSA-N 297.310 3.715 30 40 CHEB Cc1ccc(/N=C\c2ccc(O)c([N+](=O)[O-])c2)c(C)c1 408963047 LWZRRLFIPPLZMM-SXGWCWSVSA-N 270.288 3.668 30 40 CHEB Cc1nc(S[C@H](C)C#N)c2c(C)c(C)sc2n1 3353571 KGRYDEZXZQJQFN-ZCFIWIBFSA-N 263.391 3.621 30 40 CHEB CCc1n[nH]c(=S)n1/N=C/c1ccc(C(C)(C)C)cc1 5459285 ORTVLGHAZPUFRV-MHWRWJLKSA-N 288.420 3.683 30 40 CHEB N#Cc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1 13013057 WHDHJUSQNPTEQV-VQHVLOKHSA-N 272.307 3.982 30 40 CHEB COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC/C(=N\N)[C@@]3(C)CC[C@@H]21 33959406 SOXXAISJFSZAOS-YGPSSZIKSA-N 298.430 3.866 30 40 CHEB C=C(Cl)CNCc1cn(-c2ccccc2)nc1C(C)C 76017872 VDAXFRFFHFECHF-UHFFFAOYSA-N 289.810 3.838 30 40 CHEB C=CCn1c(=O)c(-c2ccccc2)c(O)c2ccccc21 100672019 YWWXWLRUZYYONF-UHFFFAOYSA-N 277.323 3.560 30 40 CHEB CCCCCCCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-] 102819296 WHMVWKCFICUSBB-UHFFFAOYSA-N 294.351 3.902 30 40 CHEB CCCCN(CCCC)[C@H]1/C(=N/O)[C@@H]2C[C@@H]1[C@H]1CC=C[C@@H]12 104236598 OTNPUKYFSDSEGB-SSDAMMGSSA-N 290.451 3.929 30 40 CHEB Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1-c1ccccc1 203679051 YTVKJEZGUDWLRI-UHFFFAOYSA-N 294.203 3.961 30 40 CHEB C=C(Br)Cn1c(CC)nc2ccccc21 552916 STLZZYGRXNVQKV-UHFFFAOYSA-N 265.154 3.507 30 40 CHEB CSC(=Nc1nc2ccc([N+](=O)[O-])cc2s1)SC 1573753 JPXRJENWLNRPCK-UHFFFAOYSA-N 299.402 3.918 30 40 CHEB CC(=O)Nc1ccc([C@H](C#N)[C@@H](C#N)c2ccccc2)cc1 1598812 XSRMNWACUXJOBY-ROUUACIJSA-N 289.338 3.560 30 40 CHEB COc1ccc2c(c1)C(=O)/C(=C\c1ccccc1)CC2 5960236 HGRSNNZOANAXRB-PTNGSMBKSA-N 264.324 3.908 30 40 CHEB CC[C@H](Nc1ncccc1C#N)c1ccc(OC)cc1 69573317 ILUKXYYUFZEGEL-HNNXBMFYSA-N 267.332 3.525 30 40 CHEB COc1ccc(Sc2ccccc2/C=N/O)cc1OC 103607708 FBWBSPYDLPTPQT-MHWRWJLKSA-N 289.356 3.663 30 40 CHEB C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)[C@@H]4O[C@@H]4[C@]3(C)[C@H]1CC2 119418289 AELKZYLQKXEYRL-RLGSTEOUSA-N 288.431 3.976 30 40 CHEB CC(C)n1cc(Br)c(-c2cccc(C#N)c2)n1 248162645 MPZGRDQYMZSYRI-UHFFFAOYSA-N 290.164 3.765 30 40 CHEB N#Cc1ccc(NC(c2ccccc2)c2ccccc2)nn1 301935725 RCLJLMALZLIJLM-UHFFFAOYSA-N 286.338 3.550 30 40 CHEB CC1(C)OB(c2ccc(-c3ccccc3F)cc2)OC1(C)C 1535641142 PEDYXABIFUJLPF-UHFFFAOYSA-N 298.166 3.792 30 40 CHEB CC[C@H]1/C(=N\O)C[C@@H](c2ccco2)N[C@H]1c1ccco1 4892907 RJPIWROLZXALRW-MFRWYCERSA-N 274.320 3.505 30 40 CHEB Cc1cc(F)ccc1N/C=C/C(=O)c1ccc2c(c1)OCO2 44842730 PATDSUSMSKXPIO-VOTSOKGWSA-N 299.301 3.671 30 40 CHEB Cc1cc(/N=C/c2ccc(N3CCOCC3)cc2)ccc1F 409099884 MNUGVOQCKXEWCB-DEDYPNTBSA-N 298.361 3.721 30 40 CHEB Cc1cccc(-c2cc3c(nn2)-c2ccccc2/C3=N/O)c1 13571670 SJNKYWLPUYKYSH-UZYVYHOESA-N 287.322 3.659 30 40 CHEB CCOc1cccc(/C=N/c2cc(F)ccc2C)c1O 5287294 GLZWVGSCFLPTRK-VCHYOVAHSA-N 273.307 3.989 30 40 CHEB Cc1cccc(/C=N/Nc2ccc3ccccc3n2)c1 6333360 OZMDDVPOMNKRFK-LDADJPATSA-N 261.328 3.989 30 40 CHEB COc1ccc(/C(C)=N/Nc2cccc(Cl)c2)c(O)c1 4933253 GFECJDAYLOYZOS-LICLKQGHSA-N 290.750 3.890 30 40 CHEB CC(C)C(=O)[C@H](C#N)c1cccc(C(F)(F)F)c1 37347071 NZQYNMBVIQXSAZ-LLVKDONJSA-N 255.239 3.538 30 40 CHEB Cc1cc(C)c(C#CCO[C@@H]2CCCCO2)cc1C 95633890 WYWAQCRCRDEBKQ-QGZVFWFLSA-N 258.361 3.507 30 40 CHEB O=C(c1cccs1)C(F)(F)C(F)(F)C(F)(F)F 575359141 VGZDAIMGYRXSPM-UHFFFAOYSA-N 280.164 3.764 30 40 CHEB C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC/C2=N\N 13132492 GWWXKVVUGDVQGO-HMLLZFDZSA-N 284.403 3.563 30 40 CHEB biogenic Cc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1 6426817 KLEHKYUYNOENCP-UHFFFAOYSA-N 251.289 3.511 30 40 CHEB C=CCSc1nnc(-c2c[nH]c3ccccc23)n1CC 18126888 QVBMIROITKEZAG-UHFFFAOYSA-N 284.388 3.724 30 40 CHEB COc1ccc(/N=C\c2ccccc2O)cc1Cl 576384 XEEGVWCBNUYBFT-SXGWCWSVSA-N 261.708 3.805 30 40 CHEB CCCC(CCC)=NNC(=S)NC1CCCCC1 5786046 AKNPMQIIDGRAAZ-UHFFFAOYSA-N 269.458 3.739 30 40 CHEB N#Cc1ccc(OCc2ncc(-c3ccccc3)o2)cc1 7890300 GCZHNQQCHXBRSK-UHFFFAOYSA-N 276.295 3.792 30 40 CHEB C=CCNC(=O)c1cc(C)n([C@H](C)c2ccccc2)c1C 24538250 XEOQJJGWACRNHM-CQSZACIVSA-N 282.387 3.630 30 40 CHEB C=C[C@H]1CN2CC[C@H]1C[C@@H]2Cc1ccnc2ccccc12 38792168 UFJOYVQIDSNLHC-YQQAZPJKSA-N 278.399 3.674 30 40 CHEB in-vitro N#Cc1ccccc1CNc1ccc(F)c(Cl)c1 40007920 LUAGDDCTOYQEEY-UHFFFAOYSA-N 260.699 3.963 30 40 CHEB CC1(C)C[C@@]2(N=N/C(=N/c3ccccc3)O2)[C@H]2O[C@]2(C)C1 100367955 MFTSRMJYWLCCSA-REUHUNBQSA-N 285.347 3.830 30 40 CHEB N#Cc1cc(-c2cc(C(F)(F)F)ccc2F)ccn1 117576436 XMEVZRKSDFPDAD-UHFFFAOYSA-N 266.197 3.778 30 40 CHEB Cc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Cl 32271 LZHJQCXDPKYAOI-ZROIWOOFSA-N 297.741 3.993 30 40 CHEB CC(=O)N(c1ccc(Cl)cc1)c1nc(C)cc(C)c1C#N 178529 SUFKSCDLXROBJB-UHFFFAOYSA-N 299.761 3.908 30 40 CHEB Cc1cccc(NC(=S)N/N=C2\CCC[C@H](C)C2)c1 588185 APWFVTZKOXSDMG-KNEMVRMJSA-N 275.421 3.848 30 40 CHEB CSc1cc(-c2cc3ccccc3o2)oc(=O)c1C#N 1617030 DYBANZPZJWBXCI-UHFFFAOYSA-N 283.308 3.647 30 40 CHEB Cc1[nH]c2ccccc2c1/C=C1\C(=O)[C@H]2CC[C@@H]1C2 1709019 FBZHOMQOIOVEID-OGJMLENDSA-N 251.329 3.859 30 40 CHEB Oc1c(Cl)cc(Cl)cc1/C=N/N=C/c1ccco1 1709401 RVHIWLKGFPLUOB-MBGCCUORSA-N 283.114 3.745 30 40 CHEB CCCCCCCNC(=O)[C@H]1C[C@@H]1c1ccccc1 2734353 TXOMTHRKLJOQFN-CVEARBPZSA-N 259.393 3.877 30 40 CHEB CC[C@@H]1CS/C(=N\c2ccccc2C(F)(F)F)N1 6936909 AYLUWFOOWIALAM-MRVPVSSYSA-N 274.311 3.808 30 40 CHEB C[C@H](C#N)OC(=O)c1ccc(-c2ccccc2Cl)o1 8546226 WMQBERMHPRFPKU-SECBINFHSA-N 275.691 3.669 30 40 CHEB Cc1cn2c(/C=N/OCc3ccccc3)c(C)nc2s1 10842407 QULVURAPAVYFHA-LZYBPNLTSA-N 285.372 3.563 30 40 CHEB CCc1ccc(/C(C)=N\Nc2nc3ccccc3[nH]2)cc1 59417094 OQJBQNUFSDUMJR-NDENLUEZSA-N 278.359 3.961 30 40 CHEB O=C1C(O)=C[C@H](Nc2cccc(F)c2)c2ccccc21 72422428 KMUPWSSROGALOG-AWEZNQCLSA-N 269.275 3.617 30 40 CHEB C=CCOC(=O)c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1 73640175 JHXXQPAAAFXFOI-UHFFFAOYSA-N 287.271 3.506 30 40 CHEB C=CCCC(=O)N(CCc1cccs1)Cc1ccoc1 90748158 VVBWTEKWVBXVDO-UHFFFAOYSA-N 289.400 3.879 30 40 CHEB Cc1ccc(Cl)cc1C#CCO[C@H]1CCCCO1 95631751 HCAGLWANDSZMIK-HNNXBMFYSA-N 264.752 3.543 30 40 CHEB CCC#CCC#CCC#CCC#CCC#CCCCCCO 96031631 HWZFWLFQWPAMKA-UHFFFAOYSA-N 292.422 3.527 30 40 CHEB in-vitro CCN1c2cc(C)c(/C=N\O)cc2C(C)=CC1(C)C 113820957 AOTGKOHGYQUHKP-YVLHZVERSA-N 258.365 3.825 30 40 CHEB Cn1cc(/C=C/c2ccncc2C#N)c(C2CCCCC2)n1 284892423 AIXHVFGFMWCVNE-BQYQJAHWSA-N 292.386 3.905 30 40 CHEB O=C1C(Cl)=C(Cl)C[C@]2(Cl)[C@H]3C=C[C@H](C3)[C@@]12Cl 6761061 OALPGBHXUVVIAG-VTWFJXJNSA-N 297.996 3.810 30 40 CHEB COc1ccc(OC)c(C(=O)/C=C/c2cccs2)c1 7062843 YYFBJAFPDJWVSF-VOTSOKGWSA-N 274.341 3.661 30 40 CHEB N#CCc1ccc(NC(=O)Cc2ccccc2Cl)cc1 8126109 DOWNGHFFMQGVTQ-UHFFFAOYSA-N 284.746 3.587 30 40 CHEB N#Cc1cccc(CSc2ncnc3ccccc23)c1 8188875 YOYGAZVUJLVIRD-UHFFFAOYSA-N 277.352 3.794 30 40 CHEB COc1ccc(/C=C2/CCc3cc(OC)ccc3C2=O)cc1 12368760 KZEFPCJXJJHUOS-PTNGSMBKSA-N 294.350 3.916 30 40 CHEB C[C@H](NCc1cccc(F)c1F)c1ccc(C#N)cc1 37749497 VRKMOBDJAUOWPB-NSHDSACASA-N 272.298 3.687 30 40 CHEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1ccc3c(c1)OCO3)C2 100261797 UHQWAQMBHPJBTQ-XIKOKIGWSA-N 299.370 3.736 30 40 CHEB CCCCCCCCNC(=S)NN1[C@H](C)CCC[C@H]1C 100980504 HZPQRWGBXLUXRS-HUUCEWRRSA-N 299.528 3.989 30 40 CHEB C[C@@H]1C[C@@H](C)CN(c2oc(Cc3ccccc3)nc2C#N)C1 352169 FPYWORUYQDIISA-ZIAGYGMSSA-N 295.386 3.619 30 40 CHEB CCOC(=O)/C(=C/c1ccc(-c2ccccc2)cc1)C(C)=O 1625092 IRVBKDPZPMVYTR-QGOAFFKASA-N 294.350 3.889 30 40 CHEB COc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C=O)[C@H]1CC2 5004452 XFBMUCKBDHHVRE-KZNAEPCWSA-N 272.388 3.904 30 40 CHEB Cc1ccc(SCC(=O)Nc2cccc(C#N)c2)cc1C 5016903 FQRQMIULLOUDDM-UHFFFAOYSA-N 296.395 3.906 30 40 CHEB C=CCn1cnc2sc(C)c(-c3ccccc3)c2c1=O 5458927 RILDSYAUGFBSEG-UHFFFAOYSA-N 282.368 3.619 30 40 CHEB Oc1ccc(/C=N/Nc2ccc(Br)cc2)cc1 16400367 CJKHXLXWGQGTQD-OQLLNIDSSA-N 291.148 3.601 30 40 CHEB Nc1ccc([N+](=O)[O-])cc1/N=C/C=C/c1ccccc1 16979024 FHGCGGSPHMBGPN-CUQLSPFUSA-N 267.288 3.593 30 40 CHEB c1ccc(N/N=C(/CN2CCCCC2)c2ccccc2)cc1 18193949 USIHXYJOKLLXTP-VZCXRCSSSA-N 293.414 3.989 30 40 CHEB CCc1ccc2c(c1)/C(=N/Nc1cc(C)ccc1C)C(=O)N2 20818235 JVDWEAAQASICSD-UHFFFAOYSA-N 293.370 3.634 30 40 CHEB Cc1cc([N+](=O)[O-])c(-c2ccc(/C=N/O)o2)cc1Cl 70461524 YYGZCFLRNGCDSN-MKMNVTDBSA-N 280.667 3.625 30 40 CHEB CC[C@@H](NCc1cc(C#N)ccc1F)c1c(C)noc1C 97374097 ZYXZSEKYYHIYFQ-OAHLLOKOSA-N 287.338 3.543 30 40 CHEB CN1/C(=C\C(=O)c2ccccc2)Sc2ccccc21 100501106 ZOSCLVRDFHFOHY-LFIBNONCSA-N 267.353 3.953 30 40 CHEB COc1cc(C)c(/C=N\Nc2ccccn2)cc1C(C)C 408854480 GMHDWNCGVMXBND-ODLFYWEKSA-N 283.375 3.968 30 40 CHEB Oc1cccc(/C=N/Nc2ccc3ccccc3c2)c1O 4985271 ZSYQGOICAHDQCK-WOJGMQOQSA-N 278.311 3.697 30 40 CHEB Clc1ccccc1CN/N=C/c1cccs1 8811616 NXWYOGMXHPNUQJ-OQLLNIDSSA-N 250.754 3.525 30 40 CHEB Cn1c(N=[N+]=[N-])nc2ncc(-c3ccccc3)cc21 22049569 FKTHQEHUMZTLTL-UHFFFAOYSA-N 250.265 3.577 30 40 CHEB in-vitro Cc1sc(NC(=O)N(C)Cc2ccccc2)c(C#N)c1C 24562224 QLFNSSMMPXMAML-UHFFFAOYSA-N 299.399 3.901 30 40 CHEB O=[N+]([O-])c1ccc(O)c(/C=N\c2ccc(Cl)cc2)c1 83328279 SJWJEXXYMFEKIG-NVNXTCNLSA-N 276.679 3.704 30 40 CHEB CCCCCOc1cc(Br)ccc1C#N 88344947 FGERVAFNJHNURW-UHFFFAOYSA-N 268.154 3.890 30 40 CHEB in-vitro CCCCCCCCCCC[N+](C)(C)CCCO 100930251 ZXQNINDCNXDRNE-UHFFFAOYSA-N 258.470 3.976 30 40 CHEB O=C(O/N=C1\CCCc2c1[nH]c1ccccc21)c1ccco1 1402249 PWXIMPXOMKIZHQ-XMHGGMMESA-N 294.310 3.658 30 40 CHEB C[C@H](O)c1cccc(N/C=C2\CCCCCC2=O)c1 108274907 WJJIZEJGXZJAPX-SEVUAYLXSA-N 259.349 3.569 30 40 CHEB C=C(C)CSc1nnc2cc(C)c3ccc(OC)cc3n12 9221075 GEBXCKLQGRKTNO-UHFFFAOYSA-N 299.399 3.868 30 40 CHEB Cc1cccnc1NC1=CC(=O)C[C@H](c2ccccc2)C1 408998702 NSSNIYXGXILHDK-OAHLLOKOSA-N 278.355 3.833 30 40 CHEB N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCCCC1 8612947 JUNXWBRPUPOZHW-RMKNXTFCSA-N 297.333 3.846 30 40 CHEB S=c1oc2ccccc2n1CSCCCS 3852171 CKSJJURGYFGSNQ-UHFFFAOYSA-N 271.432 3.974 30 40 CHEB biogenic COc1cc2c(cc1C#N)C(C)=CC(C)(C)N2C(C)C 223793159 AQBYKPBYLXNUCR-UHFFFAOYSA-N 270.376 3.977 30 40 CHEB C=CCNC(=O)/C(=C/c1cccc(OC)c1)c1ccccc1 98004341 DNQHLEOUAINXSB-NBVRZTHBSA-N 293.366 3.538 30 40 CHEB CCN(C[C@@H](C)C#N)C(=O)Nc1c(C)cc(C)cc1C 72309796 NOXJHDWSJREYMS-LBPRGKRZSA-N 273.380 3.625 30 40 CHEB N#C/C(=N\Nc1ccccc1Cl)C(=O)c1ccccc1 13111737 HODJHOPTLYTMCQ-XMHGGMMESA-N 283.718 3.514 30 40 CHEB CC(=O)C(=Cc1cc(C)n(-c2ccccc2)c1C)C(C)=O 3177183 APAFUBNYPTZFPW-UHFFFAOYSA-N 281.355 3.656 30 40 CHEB S=C(NCc1ccccc1)NN=C1CCCCCCC1 7013383 QEIXTDOAHLYDKL-UHFFFAOYSA-N 289.448 3.751 30 40 CHEB C=CCNc1nc(-c2ccc3c(c2)OCCCO3)cs1 8296808 DEJKLAMJTFOQPG-UHFFFAOYSA-N 288.372 3.569 30 40 CHEB CCCCCCCCCC[C@H]1C[C@H]2C[C@@H](O)O[C@H]2O1 8384601 JBVBWQPXSQZSQR-YHUYYLMFSA-N 270.413 3.987 30 40 CHEB CCO/N=C/c1ccc(N(C)c2ccccc2)c([N+](=O)[O-])c1 17696059 UGMUETRRXCEQMX-SFQUDFHCSA-N 299.330 3.733 30 40 CHEB C[C@@H](Nc1nccc(C(F)(F)F)n1)c1ccc(C#N)cc1 32923531 FVHLOVXIWSVTTO-SECBINFHSA-N 292.264 3.540 30 40 CHEB C=CCOc1cc(C(=O)N(CC=C)CC=C)cc2occc12 72240261 WTYVAAQPIHCIRL-UHFFFAOYSA-N 297.354 3.812 30 40 CHEB N#Cc1cn(Cc2cccc(F)c2)c2ccccc12 84859814 DEUBXSQIORACAV-UHFFFAOYSA-N 250.276 3.700 30 40 CHEB CCCCCCCC(=O)Oc1ccccc1C(=O)O 85482774 LKLYETYHDMXRAF-UHFFFAOYSA-N 264.321 3.651 30 40 CHEB C=CCSCC(=O)O[C@H](CC(C)C)c1ccccn1 89821047 VGGWVJMEBQDTJP-CQSZACIVSA-N 279.405 3.631 30 40 CHEB CS/C(=N\Cc1ccccc1)NCc1ccccc1 5515280 FNOSYEMGBYKGBY-UHFFFAOYSA-N 270.401 3.695 30 40 CHEB C=C(C)CSc1nnc(/C=C/c2ccc(F)cc2)[nH]1 14158955 IKDOMHGUBZCYCV-VMPITWQZSA-N 275.352 3.782 30 40 CHEB C(=N\C(/N=C\c1ccco1)c1ccco1)\c1ccco1 15924564 CYGDSXFTXXFMNI-APGQMXJTSA-N 268.272 3.702 30 40 CHEB C#CCOc1ccccc1CNc1cc(C)ccc1C 19989684 WAWMIOOVPPOPIH-UHFFFAOYSA-N 265.356 3.928 30 40 CHEB N#C[C@@H](c1ccco1)N1CCC(Cc2ccccc2)CC1 28291228 BOMGDCNDFLSKIL-KRWDZBQOSA-N 280.371 3.799 30 40 CHEB C/C(Cc1nc2ccccc2[nH]1)=N/Nc1ccc(C)cc1 28294527 BZCVWYXJVNSOBP-MOSHPQCFSA-N 278.359 3.902 30 40 CHEB COc1ccccc1C(=O)/C=C/c1cccc(C)c1 32107540 XXQFFEWZAUDDOD-ZHACJKMWSA-N 252.313 3.900 30 40 CHEB Cc1ccc(CNc2cc(C#N)cc([N+](=O)[O-])c2C)cc1 40122909 GFZXLAWPMKDCNC-UHFFFAOYSA-N 281.315 3.695 30 40 CHEB Cc1cc2ccccc2c[n+]1CC(=O)c1ccc(Cl)cc1 1665268 JTBAOEAJZPISAH-UHFFFAOYSA-N 296.777 3.972 30 40 CHEB CCC(=O)Nc1ccc(/N=C/c2cccc(C)c2O)cc1 5950735 FYQOGKFGQCKKGP-WOJGMQOQSA-N 282.343 3.800 30 40 CHEB CN(C)c1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 6337831 PUOMVBOKQMHOJU-IZZDOVSWSA-N 296.326 3.557 30 40 CHEB O=C(/C=C/c1cccs1)c1nc2ccccc2[nH]1 7135617 GADBDLDBULCPIT-BQYQJAHWSA-N 254.314 3.521 30 40 CHEB Cc1ccc(F)cc1N/C=C/C(=O)c1ccc2c(c1)OCO2 44842734 IITBVMQKSOYFCW-VOTSOKGWSA-N 299.301 3.671 30 40 CHEB Cc1nc(CSc2ccc(C#N)cc2F)cs1 98013155 UOEUZRUYHLWRMV-UHFFFAOYSA-N 264.350 3.755 30 40 CHEB O=C1C=C[C@@H]2C(=C1)Oc1cc(O)ccc1[C@H]2c1ccccc1 104972757 FXSRPTAPRMNVJN-BEFAXECRSA-N 290.318 3.556 30 40 CHEB Cc1cc(C#N)c(C)n1-c1ccccc1OC(C)C 223711058 HMDKQSZZFMNJSY-UHFFFAOYSA-N 254.333 3.753 30 40 CHEB CC(=O)/C(=N\C1CCCCC1)OC1CCCCC1 255188963 MVFHGENIHGJPLL-FOCLMDBBSA-N 251.370 3.656 30 40 CHEB CCC[C@@](C)(O)C#C[C@](C)(O)c1ccc2ccccc2c1 3154477 DXMABHSRXYIDRB-MOPGFXCFSA-N 282.383 3.602 30 40 CHEB CCCCCCCC(=O)Nc1ccccc1C(=O)O 3157900 DIBJPKPIMHBNDD-UHFFFAOYSA-N 263.337 3.684 30 40 CHEB N#Cc1cccc(OCC(=O)c2ccc3ccccc3c2)c1 7191864 BKTFWBLPUYQOHE-UHFFFAOYSA-N 287.318 3.973 30 40 CHEB COc1ccc(-c2c(C#N)c(N)nc3c2[C@@H](C)CCC3)cc1 19095978 UYTRMQCHKUERNW-NSHDSACASA-N 293.370 3.651 30 40 CHEB CN(Cc1ccc(C(F)(F)F)cc1)c1ccc(C#N)cn1 40024814 YSIATCYZDOZOQK-UHFFFAOYSA-N 291.276 3.608 30 40 CHEB Oc1ccccc1/C=N/Cc1ccc(F)c(Cl)c1 57411792 RIPQWOJIZPIPPU-RQZCQDPDSA-N 263.699 3.804 30 40 CHEB N#CCc1ccc(NCc2ccccc2-n2cccn2)cc1 95467209 NIZAMRKFWKVNCA-UHFFFAOYSA-N 288.354 3.550 30 40 CHEB Cc1ccc(-c2nc(C#N)c(N3CCC(C)CC3)o2)cc1 65762 JLCUXRSBOSYBJY-UHFFFAOYSA-N 281.359 3.758 30 40 CHEB Cc1ccc(C(=O)C[n+]2ccc3ccccc3c2C)cc1 1817017 FCYMCVLBKMOTFU-UHFFFAOYSA-N 276.359 3.627 30 40 CHEB Cc1ccc(C)c(C(=O)[C@@H](C)Oc2ccc(C#N)cc2)c1 2644334 VSGIUODVCHCIHY-CQSZACIVSA-N 279.339 3.825 30 40 CHEB N#C/C(=N\Nc1ccc(F)cc1)c1nc2ccccc2s1 5605065 FGAZMQWLYPRBPE-DEDYPNTBSA-N 296.330 3.775 30 40 CHEB O=C(/C=C/c1ccnc2ccccc12)c1ccc(O)cc1 8792591 DMWBPGOSCSNPQG-JXMROGBWSA-N 275.307 3.837 30 40 CHEB biogenic CCC(CC)N1CCS/C1=N\c1ccc([N+](=O)[O-])cc1 11919395 ZLISBQMZNPUONT-PFONDFGASA-N 293.392 3.820 30 40 CHEB Cc1ccc2nc(NCc3ccco3)c(C#N)cc2c1 19096763 HFYAEXXWMZDDKL-UHFFFAOYSA-N 263.300 3.620 30 40 CHEB C=CCN(CC=C)c1ncc(C(F)(F)F)cc1Cl 20405645 DLDAMGPZOZEWBN-UHFFFAOYSA-N 276.689 3.932 30 40 CHEB C[C@@H](NCc1ccccc1C#N)c1ccccc1F 24865809 UGRIEFAKJYMHSN-GFCCVEGCSA-N 254.308 3.548 30 40 CHEB CCCCCCCOc1ccc(/C=N/n2cnnc2)cc1 97958791 RDDQQEXMJHTDQU-XDHOZWIPSA-N 286.379 3.510 30 40 CHEB CC(=O)/C(=C/Nc1ccccc1)Cc1ccccc1 100365656 DQBARYIJFARZTR-DTQAZKPQSA-N 251.329 3.814 30 40 CHEB N#C[C@H]1C[C@]2(Cl)C[C@]1(Cl)C(Cl)=C2Cl 104327022 RMKPCPDJYNNRLD-BTZDVCGTSA-N 256.947 3.578 30 40 CHEB N#Cc1cc(F)ccc1-c1cncc(Br)c1 150038964 ZBGWRQVAMUSWIG-UHFFFAOYSA-N 277.096 3.522 30 40 CHEB Cc1ccc(N/N=C(\C#N)C(=O)c2ccccc2Cl)cc1 103743949 XYDPCDJBAQETNW-HMMYKYKNSA-N 297.745 3.823 30 40 CHEB N#Cc1cc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])cc1C#N 572072 PHEQFRLYDWUPJQ-UHFFFAOYSA-N 299.673 3.784 30 40 CHEB COc1ccc([C@@H](C#N)CC(=O)c2ccccc2)cc1 1597916 IVFDCPLFZOXQFJ-OAHLLOKOSA-N 265.312 3.575 30 40 CHEB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(C#N)cc2)c1C 20261459 XNPAVCNOCOUOFD-CQSZACIVSA-N 294.354 3.581 30 40 CHEB N#CCCCSc1nc2ccc([N+](=O)[O-])cc2s1 6027907 AKONNLSGVWMBGC-UHFFFAOYSA-N 279.346 3.600 30 40 CHEB Cc1ccc(C)c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1 18116214 RWAGFGBMJGYDPF-CAOOACKPSA-N 298.298 3.691 30 40 CHEB CCCC/N=C(\S)N/N=C/C1=CC[C@H]2C[C@H]1C2(C)C 101742359 RBONDYNPJMCCMG-SUDGVTIPSA-N 279.453 3.640 30 40 CHEB CCOc1ccc(/C=N/c2ccc(OC)cc2)cc1 36949 DYDOBLKJJZHAOA-SFQUDFHCSA-N 255.317 3.845 30 40 CHEB C#CCOc1ccccc1CNc1cccc(C)c1 21814311 RNINRELRJMWSLC-UHFFFAOYSA-N 251.329 3.619 30 40 CHEB N#CCc1ccc(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)cc1 103330608 JHNQGUHZELIIPR-KKUMJFAQSA-N 268.360 3.517 30 40 CHEB N#CCc1nc(CSc2nc3ccccc3o2)cs1 499785 UFEBPZQWCNTARP-UHFFFAOYSA-N 287.369 3.643 30 40 CHEB C#C[C@@]1(O)CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@]21C 3830790 BFPYWIDHMRZLRN-LCWAXJCOSA-N 296.410 3.613 30 40 CHEB world Cc1ccc(C(=O)[C@@H](C#N)/C(O)=N/C2CCCCC2)cc1C 58198754 ACEZIHLILGACBG-MRXNPFEDSA-N 298.386 3.915 30 40 CHEB C[C@]1(C(=O)N2c3ccccc3C=C[C@@H]2C#N)C[C@H]2C=C[C@H]1C2 104145977 AMWAJWADXUTYQD-AMVTXUCVSA-N 290.366 3.541 30 40 CHEB COc1ccc(C(=O)/C=C/Nc2cccc(OC)c2)cc1 2793440 XLDYPPXIWMSJOV-ZHACJKMWSA-N 283.327 3.512 30 40 CHEB C/C=C/C=C/C(=O)Nc1sc2c(c1C#N)CCCCC2 5504796 QKAJYOQVVOGJDT-XPQLPGEHSA-N 286.400 3.959 30 40 CHEB COc1ccc2c(c1)CC[C@@H]1[C@@H]3CC/C(=N\N)[C@]3(C)CC[C@@H]21 33959405 SOXXAISJFSZAOS-ZJEWKWLFSA-N 298.430 3.866 30 40 CHEB COc1ccccc1C(=O)/C=C/c1cccc(OC)c1OC 71977152 XQHVQEHLQQJKBD-VAWYXSNFSA-N 298.338 3.609 30 40 CHEB CCc1ccc(C/N=C/c2cccc(OC)c2O)cc1 44836063 XZKUIRIVEGVNRH-LDADJPATSA-N 269.344 3.582 30 40 CHEB C=C(Br)CCc1cccc(OC)c1OC 43208784 GYWFFAJWDLDNQT-UHFFFAOYSA-N 271.154 3.545 30 40 CHEB Cc1ncsc1CNc1c(Cl)cccc1C#N 98013778 YAQPKUIRPNDJST-UHFFFAOYSA-N 263.753 3.589 30 40 CHEB CCOc1ccc2ccccc2c1/C=C1/C(=O)ON=C1C 96193655 DFCQVKJMBJHLKV-GXDHUFHOSA-N 281.311 3.555 30 40 CHEB O=[N+]([O-])c1ccccc1/C=N/Nc1ccccc1Cl 5163532 JCRCKUIDOIQIJO-OQLLNIDSSA-N 275.695 3.694 30 40 CHEB C=CCSc1nnc2cc(C)c3cccc(C)c3n12 11907893 WKASGPALHULBQQ-UHFFFAOYSA-N 269.373 3.777 30 40 CHEB CC(C)=CC(=O)c1ccc(Br)c(C)c1 169146129 PRJHEZNIPWWAOX-UHFFFAOYSA-N 253.139 3.906 30 40 CHEB CCOCC/C(=N\c1ccccc1C)NC(C)(C)C 5499839 DTULWWLOWOUSFK-UHFFFAOYSA-N 262.397 3.840 30 40 CHEB CC(=O)Oc1ccccc1C(=O)/C=C/c1ccccc1 4722944 CTSJOUULMDGHKP-VAWYXSNFSA-N 266.296 3.508 30 40 CHEB CCCc1nc(N2CCCCC2)c(C#N)c2c1CCCC2 20827001 QWTJAFCWHHDJSI-UHFFFAOYSA-N 283.419 3.775 30 40 CHEB COc1cc(C(=O)/C=C/c2ccc(C)cc2)ccc1O 8322734 KDCLWYQQWHARDU-VQHVLOKHSA-N 268.312 3.605 30 40 CHEB Cc1cccc2c1C(=O)/C(=C\c1ccccc1C(=O)O)C2 8665684 VPMFATBOCHEXEA-ZROIWOOFSA-N 278.307 3.516 30 40 CHEB N#Cc1c(-c2ccccc2)cn(-c2cc(F)cc(F)c2)c1N 15107146 UMCXZCFQNSEOAQ-UHFFFAOYSA-N 295.292 3.876 30 40 CHEB CCCCCCCC(=O)OCCC[C@H]1CCCO1 100295335 KVUNWOCBMHOMRS-CQSZACIVSA-N 256.386 3.849 30 40 CHEB C=CCSc1ccccc1C(=O)NCCc1ccccc1 219795639 IAUQJKXVSJKRKM-UHFFFAOYSA-N 297.423 3.937 30 40 CHEB N#Cc1c(=O)c2sc3ccccc3c2n2ccccc12 497196 YJFRCXDOJJBRBI-UHFFFAOYSA-N 276.320 3.539 30 40 CHEB C=CC/N=c1\scc(-c2ccco2)n1/N=C(/C)CC 105800897 GXTRVQTURINIQL-MMTKKUHRSA-N 275.377 3.530 30 40 CHEB COc1cccc(N/C(S)=N\N2[C@@H](C)CCC[C@H]2C)c1 13865755 ITZQHVJQAOKVES-TXEJJXNPSA-N 293.436 3.571 30 40 CHEB CCc1cc(OC(=O)c2cccc(C#N)c2)ccc1Cl 7801808 UPENNZABBBKURN-UHFFFAOYSA-N 285.730 3.993 30 40 CHEB O=C1N/C(=N/c2ccccc2)S/C1=C\c1ccccc1F 16672994 DUSJMFFLGIMECR-UVTDQMKNSA-N 298.342 3.717 30 40 CHEB O=C(/C=C/Nc1cccc(F)c1)c1ccc(F)cc1 409343980 IKOBKOAYOQGKBN-CMDGGOBGSA-N 259.255 3.773 30 40 CHEB CCc1ccccc1/N=C/c1ccc(O[C@@H](C)C(=O)O)cc1 39557339 OVOLHATXTLUQBP-HCZVKUGISA-N 297.354 3.852 30 40 CHEB C/C(=C\C(=O)c1cccnc1)Nc1ccc(C)cc1C 32100646 WFQWNVZZLWCNBP-GXDHUFHOSA-N 266.344 3.897 30 40 CHEB CC(C)(C)c1nc(Cl)c(C#N)cc1Br 218833449 FPJVZCGCIWRLRS-UHFFFAOYSA-N 273.561 3.667 30 40 CHEB Cc1ccc(C(=O)/C=C/Nc2ccc3c(c2)OCO3)cc1C 44843945 GKJMZGUYAUQSDQ-BQYQJAHWSA-N 295.338 3.841 30 40 CHEB C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@H]2CCC(=O)C=C12 263612174 XXHZEOGTFLSTGW-RKMLVAPASA-N 286.415 3.943 30 40 CHEB Cc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1F 65487 JBERAXUXGNJUHK-CXUHLZMHSA-N 258.252 3.793 30 40 CHEB N#Cc1cccc(NC(=O)CCc2ccccc2Cl)c1 3503863 RTXBZHWLLHAQCJ-UHFFFAOYSA-N 284.746 3.783 30 40 CHEB CC1(C)Cc2cccc(OCc3ccc(C#N)cc3)c2O1 21801911 KBKWXELAFKOQFM-UHFFFAOYSA-N 279.339 3.851 30 40 CHEB CCCCCC[C@H]1CC(=O)C=C(C)[C@H]1C(=O)OCC 2106749 DMEWCRDHMNIMEM-DZGCQCFKSA-N 266.381 3.671 30 40 CHEB biogenic O=[N+]([O-])c1ccc([C@@H]2CN/C(=N\c3ccccc3)S2)cc1 3226991 NDDIFCAPHPKLIU-AWEZNQCLSA-N 299.355 3.660 30 40 CHEB in-vitro N#Cc1c(-c2ccccc2Cl)cc(C2CC2)nc1N 19707430 RXENFGDYKSVIPJ-UHFFFAOYSA-N 269.735 3.733 30 40 CHEB C#Cc1cccc(NC(=O)COc2cccc(C(C)C)c2)c1 32831027 NMOGCKVSYMHZIT-UHFFFAOYSA-N 293.366 3.809 30 40 CHEB COc1ccc(/C=C/C(=O)c2cccc(C)c2O)cc1OC 72194122 IHFYDTMKUXTNAX-VQHVLOKHSA-N 298.338 3.614 30 40 CHEB in-vitro C=CCc1c(F)c(F)c(C(F)(F)F)c(F)c1F 91251928 ABRPLHXTKTYSJU-UHFFFAOYSA-N 258.136 3.990 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc2ccccc2o1 620317363 NNRJCTRVDUGJOI-OKILXGFUSA-N 267.328 3.756 30 40 CHEB C#C[C@H](CCCC)OC(=O)N[C@@H](C)c1ccccc1 3589812 MDBQWBJLGLIFOH-DZGCQCFKSA-N 259.349 3.666 30 40 CHEB N#Cc1ccc(/C=N/Nc2nc3ccccc3s2)cc1 4576935 FWICIRTZVWMIOM-LICLKQGHSA-N 278.340 3.614 30 40 CHEB COC(=O)c1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1 5128008 XXOOCJANIAKHNK-KPKJPENVSA-N 280.323 3.678 30 40 CHEB CCC(=N\O)/C(=N/O)c1ccc(C2CCCC2)cc1 5414709 PVFHLLBSAHCPSP-YXLFCKQPSA-N 260.337 3.763 30 40 CHEB C=CCNC(=O)c1cc2cc(C(F)(F)F)ccc2s1 5613120 BRPVCAPZRUIPSO-UHFFFAOYSA-N 285.290 3.836 30 40 CHEB CC(C)c1ccc(/C=C\C(=O)[C@@H](C)CN(C)C)cc1 5759131 HHSNYYOFPQILIZ-MSKHEQNASA-N 259.393 3.590 30 40 CHEB N#CCSc1ncc(-c2ccccc2)n1Cc1ccco1 8707781 JORFKPFGTMBOTO-UHFFFAOYSA-N 295.367 3.807 30 40 CHEB C/C(=N\N=C(\S)NC1CCCCC1)c1ccc(C)o1 13683691 XRUVIUMNXHNTRP-LFIBNONCSA-N 279.409 3.520 30 40 CHEB N#C[C@H](OC(=O)c1ccccc1)c1cnc2ccccc2c1 28294815 WYJJMOGUJWYEJL-KRWDZBQOSA-N 288.306 3.656 30 40 CHEB Cc1cc(C(=O)O)ccc1/N=C/c1ccc(N2CCCC2)o1 59138688 NMLPBTWHOALXOI-WOJGMQOQSA-N 298.342 3.637 30 40 CHEB O=C(/C=C/c1c(F)cccc1Cl)c1ccco1 71977218 ILDRUVPHFSROSN-VOTSOKGWSA-N 250.656 3.968 30 40 CHEB OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95686653 FROXCSGRCWYTIE-UHFFFAOYSA-N 292.141 3.617 30 40 CHEB CC(=O)Nc1cccc(CSc2cccc(C#N)c2)c1 96467329 WLTQCKDSYYESDI-UHFFFAOYSA-N 282.368 3.809 30 40 CHEB Cc1cc(/C=C2/COc3ccccc3C2=O)cc(C)c1O 96767423 ALIWPHSJPQMBSC-ZROIWOOFSA-N 280.323 3.668 30 40 CHEB CCN(CC)c1ccc(/N=C/c2cccn2C)cc1 409101917 BXONHFBKYSMBTN-GHRIWEEISA-N 255.365 3.622 30 40 CHEB CCCCCCCCNCc1ccc(OCC(=O)O)cc1 103595318 XYYWMPQKURZLRR-UHFFFAOYSA-N 293.407 3.600 30 40 CHEB N#Cc1ccc(NC(=O)Nc2ccc(Cl)cc2C#N)cc1 3359291 UFPGZVQPRJCBIK-UHFFFAOYSA-N 296.717 3.727 30 40 CHEB Cc1ccc(C(=O)/C=C/c2cnc(-c3ccccc3)nc2)o1 48311176 QDTVLIRZBQQDCI-CMDGGOBGSA-N 290.322 3.941 30 40 CHEB COC(=O)c1ccc(/C=C/C(=O)c2ccccc2F)cc1 7000281 UXRMMVYRWSIYIN-DHZHZOJOSA-N 284.286 3.508 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccc(C)o2)c(OC)c1 23175312 UUBJJIKRXWYVEX-SOFGYWHQSA-N 272.300 3.501 30 40 CHEB CC(C)Cc1c(N)cc(C#N)n1Cc1ccccc1Cl 225854074 NJVWIOKRYNBRHE-UHFFFAOYSA-N 287.794 3.842 30 40 CHEB O=CCCc1ccccc1NC(=O)OCc1ccccc1 144737301 NQMKTTCIOOPSPB-UHFFFAOYSA-N 283.327 3.567 30 40 CHEB CCCC[C@H](CC)[C@@H](O)C#Cc1ccc(F)c(F)c1 95631849 YXNYGNVXXPEIMW-BBRMVZONSA-N 266.331 3.894 30 40 CHEB C=CCOCCCC(F)(F)C(F)(F)C(F)(F)F 1565661343 CRUBGJZJZPLQIA-UHFFFAOYSA-N 268.172 3.802 30 40 CHEB Cc1ccc(O)c(/N=C/c2cc(Cl)ccc2O)c1 5362597 DBFFVESLMFUPBH-LZYBPNLTSA-N 261.708 3.810 30 40 CHEB O=[N+]([O-])c1ccc(O)c(/C=N/c2cnc3ccccc3c2)c1 1703798 XSFUOEAMKWMCGM-RQZCQDPDSA-N 293.282 3.599 30 40 CHEB CC(C)N[C@]12CCC[C@H](C1)C1=C(CC(C)(C)CC1=O)O2 4267917 BSUYEAGGBWCTHF-PXAZEXFGSA-N 277.408 3.544 30 40 CHEB CCSC(=N)N/N=C/c1ccc(Cl)cc1Cl 5960441 AWLNPGYPXIVXSY-MKMNVTDBSA-N 276.192 3.605 30 40 CHEB O=C1/C(=C\c2ccc(O)c([N+](=O)[O-])c2)CCc2ccccc21 33474189 DEOMORNBLLGJQR-LCYFTJDESA-N 295.294 3.513 30 40 CHEB C=CCN(Cc1ccccc1F)Cc1c(C)noc1C 56312541 VYYKOYZFEMDZJR-UHFFFAOYSA-N 274.339 3.619 30 40 CHEB COc1ccc([C@H](C#N)NC23CC4CC(CC(C4)C2)C3)cc1 73316297 AJXZTNMCDRQZJT-ZSWVUIPGSA-N 296.414 3.818 30 40 CHEB CC1=NC(=N)S/C1=N\Nc1ccccc1C(F)(F)F 103863042 BNFYFKBJSBKRCY-MKFXDKAFSA-N 286.282 3.573 30 40 CHEB Oc1cc2cc(O)c(CCCCCS)cc2cc1O 228981912 GKZWMKBJNDIZBS-UHFFFAOYSA-N 278.373 3.599 30 40 CHEB CC1(C)C[C@H](O)c2cc(N[C@@H]3CCC[C@H](C#N)C3)ccc21 252498829 RNBKJNTXQNBLLB-AHIWAGSCSA-N 284.403 3.896 30 40 CHEB N#Cc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1 5128602 FSEDHFJMNWHTMD-BJMVGYQFSA-N 251.260 3.593 30 40 CHEB O=C1C(O)=Cc2ccccc2/C1=N\Nc1ccc(Cl)cc1 15905926 MACZXHASJQIUCK-XDJHFCHBSA-N 298.729 3.638 30 40 CHEB C[C@H](N/C=C/C(=O)c1ccccc1)c1ccccc1 409054546 BOXQNMAMFZZBBL-FNDVETGQSA-N 251.329 3.734 30 40 CHEB Oc1ccccc1/C=N\N=C/c1c(O)ccc2ccccc12 95548224 PHRNPTKIRJLLDZ-YZLQMOBTSA-N 290.322 3.704 30 40 CHEB COc1ccc(C/C(C)=N/Nc2ccc([N+](=O)[O-])cc2)cc1 5480189 YWYLUJRXFQRBMU-SFQUDFHCSA-N 299.330 3.634 30 40 CHEB Clc1ccc(Oc2cccc(/C=N/n3cnnc3)c2)cc1 4164251 RAPYCYNSEAIRJF-DJKKODMXSA-N 298.733 3.606 30 40 CHEB C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(C)cc1 5070670 MRJCJGZEDZAIIE-XDHOZWIPSA-N 264.332 3.707 30 40 CHEB Cc1ccc(C=C2C(=O)c3ccccc3C2=O)c(C)c1 501001 MFWDQFYHOOHGDQ-UHFFFAOYSA-N 262.308 3.766 30 40 CHEB O=C1CCCC/C1=N\Nc1ccc(N2CCCCC2)cc1 100563390 SUFSHLSOMFYULF-KNTRCKAVSA-N 285.391 3.588 30 40 CHEB Cc1ccc2[nH]c(S[C@@H]3/C(=N\O)[C@H]4CC[C@@H]3C4)nc2c1 100965078 HQXBQWFDZCXEJQ-ARGQTQPRSA-N 287.388 3.592 30 40 CHEB CCCCCCCSc1nsc(NC(=O)CC)n1 100529781 FCSGTFPIENQNDJ-UHFFFAOYSA-N 287.454 3.949 30 40 CHEB N#CCC[C@@H](C#N)CN1CCC[C@H]1c1ccc(Cl)cc1 28918539 MSTOYVNTAJYNRW-BBRMVZONSA-N 287.794 3.920 30 40 CHEB C=C(C)COCc1nc2ccccc2n1CC(=C)C 76556504 OTFZSFSMSAIDAR-UHFFFAOYSA-N 256.349 3.705 30 40 CHEB CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(C)cc2)c(O)c1 32502226 BEZLYWMALZYLFE-JXMROGBWSA-N 295.338 3.555 30 40 CHEB O/N=C/c1cccc(-c2nc3cc(Cl)ccc3o2)c1 41127495 MCRAWGRWSFHKFY-LZYBPNLTSA-N 272.691 3.956 30 40 CHEB N#CCCN1CCCCCCCCCCCC1=O 196311118 DWCLOTGDWAYUQB-UHFFFAOYSA-N 250.386 3.643 30 40 CHEB C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@@]3(C)[C@@H](CC[C@H]3O)[C@H]12 256335405 YSGQGNQWBLYHPE-RCCOLMNJSA-N 288.431 3.735 30 40 CHEB investigational Fc1ccc2[nH]c(C(F)(F)F)nc2c1C(F)(F)F 258837512 TUZWYKBGECUTOW-UHFFFAOYSA-N 272.123 3.740 30 40 CHEB O=C1c2ccccc2CCC[C@]12O[C@@H]2c1ccc(F)cc1 163842 MSIXCCVEAWGCFR-MSOLQXFVSA-N 282.314 3.855 30 40 CHEB Cc1cc(SCCC#N)n2c(nc3ccccc32)c1C#N 4404624 FFRLCBYKOVFKFW-UHFFFAOYSA-N 292.367 3.673 30 40 CHEB CCCc1noc2c1/C(=N\O)C[C@H](c1ccccc1)C2 100551858 AXJATIZSPNEBAD-SEQUMDBASA-N 270.332 3.535 30 40 CHEB CN(C)/C=N\c1cc(Cl)c(Cl)cc1Cl 104206895 MXQYUCOAWYQQEB-ACAGNQJTSA-N 251.544 3.868 30 40 CHEB O=[N+]([O-])c1ccc(N/N=C\c2cccc3ccccc23)nc1 31342672 XPRAXUIIKSBGRC-ZDLGFXPLSA-N 292.298 3.589 30 40 CHEB C=CCC(C)(C)C(=O)Nc1ccc(OC)c(Cl)c1 225942103 JZAAPXYZUQKZDG-UHFFFAOYSA-N 267.756 3.889 30 40 CHEB CCCCCn1c(C#N)cc(N)c1N1C[C@@H](C)C[C@H](C)C1 225867410 KUMNBYSQBXCBSP-KBPBESRZSA-N 288.439 3.614 30 40 CHEB O/N=C/c1ccc(OCc2c(F)cccc2Cl)cc1 103875895 MBCQQAPNSZAWSW-CAOOACKPSA-N 279.698 3.866 30 40 CHEB O=C(/C=C/OC(=O)c1ccccc1)CCc1ccccc1 4266428 FMFDSVSCNIBUMT-BUHFOSPRSA-N 280.323 3.559 30 40 CHEB COc1ccc(/C=C(/C(C)=O)c2ccccc2)cc1 1624975 AJFPBFJFTYMQKK-ATVHPVEESA-N 252.313 3.825 30 40 CHEB CC(C)=CC(=O)Nc1sc(=S)c2c(c1C#N)CCC2 1522193 PRZRDNCUVWXACZ-UHFFFAOYSA-N 290.413 3.743 30 40 CHEB C=CC[C@H](OC(=O)C=C(C)C)c1ccc2c(c1)OCO2 1598608 PGNFTXZCPJRPOR-ZDUSSCGKSA-N 274.316 3.542 30 40 CHEB CCCCCCCCS(=O)(=O)Nc1ccccc1 1602593 RDNRYBFODAQUEQ-UHFFFAOYSA-N 269.410 3.789 30 40 CHEB Cc1ccc(C)c(CCC(=O)c2ccccc2C#N)c1 2517530 XWXKZEWQNIBTAF-UHFFFAOYSA-N 263.340 3.991 30 40 CHEB N#CCOC(=O)c1cc(-c2cccs2)nc2ccccc12 3330270 PTLPPXMHJPPPSB-UHFFFAOYSA-N 294.335 3.644 30 40 CHEB C[C@]12CC[C@H]3[C@@H](C(=O)C=C4C=CCC[C@@]43C)[C@@H]1CCC2=O 6067831 VHDOTNMSJDQVEE-ZENYQMPMSA-N 284.399 3.863 30 40 CHEB in-vitro C=CCN(CC=C)C(=S)Nc1ccc(Cl)cc1 6261998 UMTGNNLMNKJICE-UHFFFAOYSA-N 266.797 3.711 30 40 CHEB C=CCN1C(=O)C(C)=C(C)[C@@H]1c1c[nH]c2ccccc12 9095117 ZRXQXSNQPFNOKW-MRXNPFEDSA-N 266.344 3.574 30 40 CHEB N#Cc1cccc(N(C(=O)c2ccccc2)c2ccccc2)n1 13283684 YSOUPPIMYZFWGH-UHFFFAOYSA-N 299.333 3.932 30 40 CHEB C=CCOc1cccc(NC(=O)/C=C/c2ccccc2)c1 14783724 NNLAVTRXRZWXTO-VAWYXSNFSA-N 279.339 3.903 30 40 CHEB COC(=O)c1cccc(/N=C\c2ccc(Cl)s2)c1 408968483 ZMCNXKPQZKIUFB-NVNXTCNLSA-N 279.748 3.939 30 40 CHEB C=C(C)CN(CC)C(=O)c1cc2ccccc2c(Cl)n1 37370955 UVRXZWICVNAFKH-UHFFFAOYSA-N 288.778 3.926 30 40 CHEB C[C@@H]1CCc2sc(NC(=O)C(C)(C)C)c(C#N)c2C1 270838 JJIFEYAWLSFDIE-SECBINFHSA-N 276.405 3.729 30 40 CHEB C/C(=N\NCc1ccccc1Cl)c1cccs1 8811529 SNPQPEOIDDMXRF-MHWRWJLKSA-N 264.781 3.915 30 40 CHEB CCCCn1c(C#N)cc(N)c1Oc1ccccc1OC 225883177 JAQVKDVZWYHUFC-UHFFFAOYSA-N 285.347 3.543 30 40 CHEB O=C(/C=C/Nc1ccc(F)c(Cl)c1)c1ccccc1O 96191632 YVGRDVDTLHFOKQ-BQYQJAHWSA-N 291.709 3.993 30 40 CHEB CN(CCCCC#N)[C@H](c1ccc(F)cc1)C1CC1 96417453 VMZXWMZFSXOSKR-INIZCTEOSA-N 260.356 3.902 30 40 CHEB CCc1ccc(C(=O)Oc2c(C)cc(C#N)cc2C)cc1 256052126 LZVAZXLOAGQBJZ-UHFFFAOYSA-N 279.339 3.957 30 40 CHEB N#Cc1ccc(Sc2ccccc2)c([N+](=O)[O-])c1 20666557 NSLBAXFNDWLRIM-UHFFFAOYSA-N 256.286 3.618 30 40 CHEB O=C1C(=C2SCCS2)CC/C1=C\c1ccco1 338648 OPFICVSKLZYRML-CMDGGOBGSA-N 264.371 3.718 30 40 CHEB CC[C@H]1CCc2c(sc(NC(=O)C(C)C)c2C#N)C1 483216 ZRNVCEFYZNOZQJ-JTQLQIEISA-N 276.405 3.729 30 40 CHEB Fc1cccc(N/C(S)=N\Nc2ccccc2)c1 72462 HPVOAIARCOWASA-UHFFFAOYSA-N 261.325 3.551 30 40 CHEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc([N+](=O)[O-])cc1 4412208 UZUVOVLKZVXKFS-OQLLNIDSSA-N 285.259 3.562 30 40 CHEB COc1cc(C(=O)/C=C/c2ccc(Cl)cc2)ccc1O 5156304 REMYTIQITMSNEO-XBXARRHUSA-N 288.730 3.950 30 40 CHEB CNc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1[N+](=O)[O-] 6331769 YZTAZPXNFYETGC-UXBLZVDNSA-N 296.326 3.841 30 40 CHEB COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)/C(=N/N)CC[C@@H]12 20572587 SOXXAISJFSZAOS-PWRYORSLSA-N 298.430 3.866 30 40 CHEB C=CCOc1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1 35018440 OBWXURQBOHYWQH-UHFFFAOYSA-N 284.315 3.772 30 40 CHEB C=CCNC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 45479984 VNGAZHYLRZZOQZ-BANKROOTSA-N 295.426 3.827 30 40 CHEB N#CC1(C(=O)N2CCC3(CCCC3)CC2)CCCCC1 62959366 SPMWCTQCFFCXBH-UHFFFAOYSA-N 274.408 3.643 30 40 CHEB CC(C)C[C@H]1CCCCN1C(=O)Nc1cccc(C#N)c1 89821103 QQJQCEOFLOIBOO-MRXNPFEDSA-N 285.391 3.991 30 40 CHEB Cc1ccc(C#C[C@@](C)(O)c2ccccc2)cc1C 95633619 WTPQUPTZPHIOAH-GOSISDBHSA-N 250.341 3.563 30 40 CHEB C=CCCN(CCC=C)C(=O)OCc1ccccc1 149695066 CJZBGQVBZYTGLS-UHFFFAOYSA-N 259.349 3.777 30 40 CHEB Cc1ccccc1C(=O)n1ccc2ccc(C#N)cc21 216961178 YJRCCCKXCMGJJB-UHFFFAOYSA-N 260.296 3.510 30 40 CHEB CC(=O)Nc1cccc(/N=C/c2cc(Cl)ccc2O)c1 222435 KQFLCDYMROWSQY-RQZCQDPDSA-N 288.734 3.755 30 40 CHEB Cc1cccc(C(=O)Nc2sc(C)c(C)c2C#N)c1 311673 UJJRQWMMAZVYFW-UHFFFAOYSA-N 270.357 3.797 30 40 CHEB N#Cc1ccc(C(=O)Nc2cccc3ccccc23)cc1 2632288 OCWOKIXAPMYIFK-UHFFFAOYSA-N 272.307 3.964 30 40 CHEB COc1ccc(C)cc1N/C=C1\CCCCCC1=O 6626986 KCQSYCCOCPDVHU-ACCUITESSA-N 259.349 3.833 30 40 CHEB CC(=O)/C(=C\c1ccccc1F)C(=O)c1ccccc1 13099560 IBJJYSODAGTBGJ-RVDMUPIBSA-N 268.287 3.681 30 40 CHEB aggregator,in-vitro COc1cccc(/C=N/[C@@H]2C[C@@H](C)CC[C@@H]2C)c1OC 17003621 XXXJHVHXDDWMTC-YQCHFAAASA-N 275.392 3.947 30 40 CHEB COc1cc(C(=O)/C=C/c2cccnc2)ccc1SC 50234602 OHBQJQBTSGHRNA-FNORWQNLSA-N 285.368 3.708 30 40 CHEB OC1(C#Cc2ccc(Cl)c(F)c2)CCCCC1 95633354 BYJJYHSCEKIUIH-UHFFFAOYSA-N 252.716 3.526 30 40 CHEB N#Cc1csc(CNc2nnc(C3CCCCC3)o2)c1 97045386 KGRLQYVEUBFVDT-UHFFFAOYSA-N 288.376 3.663 30 40 CHEB Cc1ccc(Sc2nc3sccn3c2/C=N\O)cc1 100923053 QCIBOYKLVLWCBX-ZSOIEALJSA-N 289.385 3.664 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2c1nc2ccccc2s1 664578936 XNZHGZCOXRNXOG-TXEJJXNPSA-N 256.374 3.984 30 40 CHEB CCc1ccccc1NC(=O)[C@H](C#N)Cc1cccs1 419693 UYJAVGIYKJRBDG-ZDUSSCGKSA-N 284.384 3.631 30 40 CHEB N#Cc1ncc(-c2cccc(F)c2)cc1C(F)(F)F 47203965 QUXBQVLZYHMXQI-UHFFFAOYSA-N 266.197 3.778 30 40 CHEB CCCOc1ccc(C=C2C(=O)CC(C)(C)CC2=O)cc1 6891096 RNGPHWAIESQJAE-UHFFFAOYSA-N 286.371 3.817 30 40 CHEB COc1cccc(/C=N\[C@@H]2C[C@@H](C)CC[C@@H]2C)c1OC 104151911 XXXJHVHXDDWMTC-HPHCMBEUSA-N 275.392 3.947 30 40 CHEB CCCC(=O)Nc1oc(-c2ccccc2)cc1C#N 1389883 YISTWXXYQSSSHM-UHFFFAOYSA-N 254.289 3.557 30 40 CHEB C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1cc(C)ccn1)C2 100937382 CJSGLUZKZUPZKF-SUMWQHHRSA-N 270.376 3.711 30 40 CHEB O=C1/C(=C/c2c[nH]c3ccccc23)Cc2ccccc21 103167714 CSROMUWJGQGRAV-JLHYYAGUSA-N 259.308 3.990 30 40 CHEB Fc1ccc(/N=C/c2ccc(N3CCCC3)o2)cc1 59138576 IZDVOQLXGAWHIR-GZTJUZNOSA-N 258.296 3.770 30 40 CHEB C/C(CC(=O)C(F)(F)F)=N\Nc1ccc(Cl)cc1 13395267 JCJOIUFEPRLUIN-FRKPEAEDSA-N 278.661 3.649 30 40 CHEB N#Cc1cccc(COc2ccc([N+](=O)[O-])cc2Cl)c1 5118549 PAFQFSOOQRXTAC-UHFFFAOYSA-N 288.690 3.699 30 40 CHEB O=C(/C=C/c1ccc(F)c(F)c1)c1ccc2c(c1)CCO2 14198042 ZHTYKDMRILCRPL-GORDUTHDSA-N 286.277 3.796 30 40 CHEB CCc1cc(CNc2c(C#N)cnc3c(C)cccc23)on1 78302590 WBGXJZOZRRPZQY-UHFFFAOYSA-N 292.342 3.577 30 40 CHEB C#CCOC(=O)/C=C/c1ccc(-c2ccccc2Cl)o1 226256112 PQHHSHNTFABONX-CSKARUKUSA-N 286.714 3.790 30 40 CHEB C=CCc1c(F)c(F)c(Br)c(F)c1F 91251931 WGJKEKMTKNSTSV-UHFFFAOYSA-N 269.035 3.734 30 40 CHEB CCCNc1nc(-c2ccccc2)c(C)c(C#N)c1C#N 78550117 MRWJRCRWDLNXHX-UHFFFAOYSA-N 276.343 3.622 30 40 CHEB O=[N+]([O-])c1cccc(/C=N/C23CC4CC(CC(C4)C2)C3)c1 17748525 RWMVKKOPISOYEP-WOJGMQOQSA-N 284.359 3.983 30 40 CHEB Cc1ccc(N/N=C/c2cccc(O)c2O)cc1Cl 5163496 XPZMRKZAXWFPHZ-LZYBPNLTSA-N 276.723 3.506 30 40 CHEB CCOC(=O)c1cccc(C(=O)/C=C/c2ccccc2)c1 575362206 NMDFMCVUJYFQNQ-VAWYXSNFSA-N 280.323 3.759 30 40 CHEB N#CCSc1nc(-c2ccco2)nc2ccccc12 12782362 GEHLBFZORCAOKE-UHFFFAOYSA-N 267.313 3.505 30 40 CHEB COc1cccc([C@H]2CCCN2Cc2cccc(C#N)c2)c1 9903169 XFDCWNWICPEKQZ-LJQANCHMSA-N 292.382 3.904 30 40 CHEB O=C1/C(=C/c2cc3c(cc2Cl)OCO3)Cc2ccccc21 409372405 LLDBOJQWBUGPME-WUXMJOGZSA-N 298.725 3.891 30 40 CHEB CC(C)n1c(C#N)cc(N)c1Sc1ccccc1 225887647 KJSNZSMHOAHDAV-UHFFFAOYSA-N 257.362 3.674 30 40 CHEB CCCCCCCCc1nnc(S)n1C[C@H]1CCCO1 97941790 MUJIPOGJHANJCN-CYBMUJFWSA-N 297.468 3.649 30 40 CHEB C#C[C@@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C 12384170 XJYIHLZPVJZAOI-KMFMINBZSA-N 256.345 3.717 30 40 CHEB N#Cc1ccc(Oc2ccc(Br)cc2)nc1 14204233 DEJCHHYJORWJGE-UHFFFAOYSA-N 275.105 3.508 30 40 CHEB Oc1c(Cl)cc(Cl)cc1/C=N/N=C\c1ccco1 16919321 RVHIWLKGFPLUOB-DHCAGBJJSA-N 283.114 3.745 30 40 CHEB CCCN(CCC#N)C(=S)Nc1ccc(Cl)cc1 19691478 UWSLYILHNQYOPF-UHFFFAOYSA-N 281.812 3.662 30 40 CHEB O=C(C=C1SCCCS1)/C=C/c1ccccc1O 5583238 AIKDCCKEVCKYIR-VOTSOKGWSA-N 278.398 3.686 30 40 CHEB C=CCN(CC=C)C(=O)c1ccc2[nH]c(C)c(C)c2c1 23155398 VIKBHCJJAOJOAM-UHFFFAOYSA-N 268.360 3.599 30 40 CHEB CCc1nc(NCc2ccco2)c(C#N)c2c1CCCC2 20589689 MLHDQXXIAQOSFE-UHFFFAOYSA-N 281.359 3.600 30 40 CHEB C[C@@]12CC(=O)C=C1CC[C@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]2(C)O 6468646 WAVAWRNIAQZTBO-LOXVXLSQSA-N 288.431 3.879 30 40 CHEB Cc1cccc(/C=N/c2sc3c(c2C#N)CCC3)c1O 4150732 LAVUQECNIKJUTL-GIJQJNRQSA-N 282.368 3.873 30 40 CHEB N#Cc1c(-c2cccs2)c(-c2ccccc2)c[nH]c1=N 408979942 OTCCWXLBXBOWOJ-UHFFFAOYSA-N 277.352 3.761 30 40 CHEB C=CCc1cc(CO)cc(OCC)c1OCc1ccccc1 409110145 SJOUPMWYWKMVFX-UHFFFAOYSA-N 298.382 3.885 30 40 CHEB CCOC(=O)c1ccccc1N/C=C1/CCC[C@@H](C)C1=O 409181258 AJIMDVTYUBOZHX-NPRUJURCSA-N 287.359 3.548 30 40 CHEB Cc1cc(C#N)c(C)n1-c1sc2c(c1C#N)CCCC2 223718241 KXMSAIWNTYDDNK-UHFFFAOYSA-N 281.384 3.778 30 40 CHEB O=C1CC=C(C(=O)c2cccs2)C(Cl)=C1Cl 1081258073 BCKBEMGKJYNIQB-UHFFFAOYSA-N 273.140 3.519 30 40 CHEB O=C(/C=C(/O)C(F)(F)F)c1cccc(Br)c1 100244406 XDYFRFMETLXJFN-WEVVVXLNSA-N 295.054 3.636 30 40 CHEB O=C(/C=C/C(=O)c1ccc(F)cc1)c1ccc(F)cc1 85638 OXUZAAMYHTYRBZ-MDZDMXLPSA-N 272.250 3.587 30 40 CHEB O=C1ON=C(c2ccccc2)/C1=C\C=C/c1ccccc1 17176009 CBJRQTXYKQLWTN-YTLDOUCOSA-N 275.307 3.587 30 40 CHEB N#Cc1c(Cl)nc2c(c1-c1cccnc1)CCCC2 41390745 JYRPSSHLWQDHPL-UHFFFAOYSA-N 269.735 3.547 30 40 CHEB C=CCN(Cc1ccc(Cl)s1)C(=O)c1cccnc1 40162170 WJBJVRSYQHNKHN-UHFFFAOYSA-N 292.791 3.625 30 40 CHEB C[C@H](Oc1ccccc1C#N)C(=O)c1c[nH]c2ccccc12 6880177 BEOQFXOKTGASAS-LBPRGKRZSA-N 290.322 3.690 30 40 CHEB O=C(/C=C/c1ccc2ccccc2n1)c1cccc(O)c1 8792571 RSRKAFCAKWZBPQ-ZHACJKMWSA-N 275.307 3.837 30 40 CHEB biogenic N#Cc1cnc2ccccc2c1NCc1ccccc1 37507624 QVHMRDSCPNTVLS-UHFFFAOYSA-N 259.312 3.719 30 40 CHEB N#Cc1ccc(CSC[C@@H](O)c2ccccc2)cc1 49302733 MBRNLBJTESZIPQ-MRXNPFEDSA-N 269.369 3.525 30 40 CHEB N#CC1(c2ccc(Br)cc2F)CCC1 75933899 UCOCUNWNHVTRDH-UHFFFAOYSA-N 254.102 3.533 30 40 CHEB CCCCCCCCCCCCN1CCNCC1 77952748 IVMJRWXDWPCKHS-UHFFFAOYSA-N 254.462 3.813 30 40 CHEB CCCC/N=C(\c1ccc(O)cc1)c1ccc(OC)cc1O 104265796 NYIZUIYLUUGKOB-VHEBQXMUSA-N 299.370 3.744 30 40 CHEB C#CCOc1c(Br)cc(C(C)(C)C)cc1C=O 225276445 VVQYVMPEXGCMLC-UHFFFAOYSA-N 295.176 3.571 30 40 CHEB COc1ccc(Cn2c(C#N)cc(N)c2CCC(C)C)cc1 225856779 BOSGHRJVVDBABH-UHFFFAOYSA-N 297.402 3.587 30 40 CHEB CCOc1cc2c(cc1/C=N/c1ccccc1C)OCO2 409099617 RIDJHAWEERAWLF-VCHYOVAHSA-N 283.327 3.873 30 40 CHEB CC(=O)/C(C)=C/[C@H](C)c1ccc(C)cc1/C=C/CO 514288022 KBNFZWZUTDOSFR-MWPWEZTDSA-N 258.361 3.639 30 40 CHEB biogenic,in-vitro S=C(NN=C1CCCCCC1)Nc1ccccc1 167789 ZPVSMETWFCNTHX-UHFFFAOYSA-N 261.394 3.683 30 40 CHEB COc1ccc(SC2=CC(=O)c3ccccc3C2=O)cc1 1710911 LYUWJSZAWOWBCN-UHFFFAOYSA-N 296.347 3.750 30 40 CHEB N#Cc1cccc(C(=O)CCc2ccc(F)cc2)c1 2517375 GPYRNYXYTMJDBI-UHFFFAOYSA-N 253.276 3.513 30 40 CHEB N#CCCOc1ncnc2scc(-c3ccccc3)c12 8316400 DCIYKKMPNYPBPT-UHFFFAOYSA-N 281.340 3.651 30 40 CHEB Cc1cc(F)ccc1NC(=S)Nc1ccc(C#N)cc1 71761159 YJNFWMSTGGWIKS-UHFFFAOYSA-N 285.347 3.815 30 40 CHEB CC(=O)C1=C(C)OC(C)=C[C@@]12Nc1cc(C)cc(C)c1O2 40546153 DDNJZWGTMPJESO-KRWDZBQOSA-N 285.343 3.601 30 40 CHEB C[C@H]1[C@H](C#N)CN1C(c1ccccc1)c1ccccc1 196302447 FWCNLDUDKXUUDF-WMLDXEAASA-N 262.356 3.620 30 40 CHEB Cc1ccc(NCc2c(C#N)c3ccccc3n2C)cc1 83152 SQJKYLFXXSEEBE-UHFFFAOYSA-N 275.355 3.971 30 40 CHEB CC(=O)Nc1ccc([C@@H](C#N)c2ccccc2)c(Cl)c1 6262380 JCMYVRFQUCIIGI-HNNXBMFYSA-N 284.746 3.954 30 40 CHEB Cc1cccc(C(=O)O/N=C2\CCCc3ccccc32)c1 1396230 BBZNBHCMNOAMGH-HTXNQAPBSA-N 279.339 3.892 30 40 CHEB CCc1ccc(C(=O)[C@@H](C)Oc2ccc(C#N)cc2)cc1 3287100 HTUQOABOABCYTK-CYBMUJFWSA-N 279.339 3.771 30 40 CHEB C/C(=N\Nc1cccc(C(=O)O)c1)c1cc2ccccc2o1 5163336 UKUBDIUYWYGFFX-WOJGMQOQSA-N 294.310 3.967 30 40 CHEB Cc1ccc2c(CC(=O)Oc3ccc(C#N)cc3)coc2c1 6211873 CARXJGDAAGQFBU-UHFFFAOYSA-N 291.306 3.761 30 40 CHEB Cc1cc(C)c2ccc(C(=O)C[n+]3ccccc3)c-2c(C)c1 4666806 BJGDYKMDXIAKGO-UHFFFAOYSA-N 290.386 3.887 30 40 CHEB CN(C)c1ccc(/C=C/C=N/OC(=O)c2ccccc2)cc1 6995502 GNDSLBYSASXAJU-KUZBFYBWSA-N 294.354 3.609 30 40 CHEB CC[C@@H]1CCCCN1/C(S)=N\C1CCCCC1 8691245 JMCGQYHZSJTRRI-CYBMUJFWSA-N 254.443 3.869 30 40 CHEB C=CCOc1ccc(NC(=O)CCc2ccccc2F)cc1 223010562 YLGQAIWOLCFBRT-UHFFFAOYSA-N 299.345 3.962 30 40 CHEB COc1cccc2c(N/N=C/c3ccco3)cc(C)nc12 5007017 UIDRWIIEELIULI-LICLKQGHSA-N 281.315 3.591 30 40 CHEB C/C(N)=N/P(=O)(Oc1ccccc1)Oc1ccccc1 5566171 JDYZYUDBHCDZPS-UHFFFAOYSA-N 290.259 3.630 30 40 CHEB CCOc1ccc(/N=C/c2ccc(N(C)C)cc2)c(O)c1 16926656 HLNQGABJMLYGGY-LDADJPATSA-N 284.359 3.608 30 40 CHEB C=C(C)[C@H]1CC(NC(=O)/C=C/c2ccccc2)=C(C(C)=O)C1 517722 VNRCAYMQDJDRNH-ZNFPLGDCSA-N 295.382 3.645 30 40 CHEB biogenic O/N=C(\c1ccccc1)c1ccc2c(c1)CCCC2 6343887 KHIHSKWOAZGKLP-ISLYRVAYSA-N 251.329 3.792 30 40 CHEB C=C(C)COc1cccc(C(=O)Nc2ccc(OC)cc2)c1 8570587 VKLXKUQUCRHIDL-UHFFFAOYSA-N 297.354 3.902 30 40 CHEB N#CCCCSc1nnc(C2CCCCC2)o1 44865822 NVRKVRMNFJQDBD-UHFFFAOYSA-N 251.355 3.513 30 40 CHEB N#Cc1cc(N)c(Cc2ccccc2)n1Cc1ccccc1 225853919 CEWOSKWMNXSJOO-UHFFFAOYSA-N 287.366 3.581 30 40 CHEB Cc1ccc(Sc2c(N)cc(C#N)n2C(C)C)cc1 225888185 SESHSKZCCLBILU-UHFFFAOYSA-N 271.389 3.983 30 40 CHEB C#C[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@H]21 390822331 HESWQHRGYBCVSD-LPSXLJMFSA-N 268.400 3.988 30 40 CHEB COc1ccc(C)cc1N/C=C1/CCC[C@H](C)C1=O 409181572 CVNICWNVUSZTJO-IXJPEXDMSA-N 259.349 3.689 30 40 CHEB CC(C)(C)c1nnc(SCc2ccc(C#N)cc2)o1 42569630 VCUUINYJHQKEIC-UHFFFAOYSA-N 273.361 3.531 30 40 CHEB Cc1sc(NC(=O)N2CCCCCC2)c(C#N)c1C 24562023 STWSAQPRSCKEBU-UHFFFAOYSA-N 277.393 3.645 30 40 CHEB N#Cc1ccc(COC(=O)CCSc2ccccc2)cc1 3289812 PVCHALAZUVOGSF-UHFFFAOYSA-N 297.379 3.784 30 40 CHEB N#Cc1ccccc1C(=O)c1ccc(Br)cc1 2567541 FKICEKCIBHVQER-UHFFFAOYSA-N 286.128 3.552 30 40 CHEB O=C(c1ccccc1)N1CCCS/C1=N\c1ccccc1 5559075 DMTIZQYJJHZBCD-ZCXUNETKSA-N 296.395 3.953 30 40 CHEB COc1cc(/C=N/O)ccc1OCc1cc(C)cc(C)c1 408945772 XHIFFDDUAZCUOE-VCHYOVAHSA-N 285.343 3.699 30 40 CHEB COc1ccc(/C(C)=N/NC(=S)Cc2ccccc2)cc1 39426790 SLAFTYNEDBJCSF-QGOAFFKASA-N 298.411 3.579 30 40 CHEB N#Cc1ncc(C(F)(F)F)cc1-c1ccccc1F 47203961 SIGAYGVXZTUXII-UHFFFAOYSA-N 266.197 3.778 30 40 CHEB Cc1ccc(Cc2ccccn2)cc1N=C(O)N1CCCC1 330032511 OSKLYTKYPJFGDB-UHFFFAOYSA-N 295.386 3.622 30 40 CHEB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OS(=O)(=O)c1ccccc1 5068881 JKHRVEWNCCTSDN-VNQPRFMTSA-N 296.432 3.853 30 40 CHEB Cc1ccc(C(=O)/C=C/c2ccc(O)c([N+](=O)[O-])c2)cc1 34872063 PNQARKWBQSREIN-XBXARRHUSA-N 283.283 3.505 30 40 CHEB O=C1CCC/C1=N/Nc1ccc(OCc2ccccc2)cc1 100436514 PZDUIOPDWHBIJJ-JZJYNLBNSA-N 294.354 3.787 30 40 CHEB N#Cc1c(/N=C/c2ccc(O)cc2)sc2c1CCC2 243489 FMVJXQIFVWTWBD-RQZCQDPDSA-N 268.341 3.565 30 40 CHEB CC[C@H]1CCc2c(sc(NC(=O)C3CCC3)c2C#N)C1 371612 ROVUYYODUAZRSG-JTQLQIEISA-N 288.416 3.873 30 40 CHEB N#Cc1nc(-c2ccccc2)oc1NC1CCCCC1 65824 SXVJSAGGFPDIME-UHFFFAOYSA-N 267.332 3.958 30 40 CHEB C=CCCCCCCCCC(=O)NC[C@H]1CCCCO1 5600930 DMWUJSKSHBLVNC-MRXNPFEDSA-N 281.440 3.979 30 40 CHEB CCn1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)n1 6243901 NFIWDXYGLUSROR-JXMROGBWSA-N 291.354 3.590 30 40 CHEB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C/Nc1ccccc1C(=O)O 13405121 HQZFNBAHDOKMNO-LUCWNFSVSA-N 299.370 3.706 30 40 CHEB C[C@@H]1CCc2c(c(C#N)c(N)c(C#N)c2-c2ccccc2)C1 16609383 UIMISYMYHRTKJJ-GFCCVEGCSA-N 287.366 3.804 30 40 CHEB CCOc1cccc(/C=N/c2cc(F)cc(F)c2)c1O 17701097 SZYLPWXXZSAHJI-GIJQJNRQSA-N 277.270 3.820 30 40 CHEB COc1ccc(-c2c(C#N)c(N)nc3c2CCC[C@@H]3C)cc1 19095741 DNDOHRFCVODJQJ-NSHDSACASA-N 293.370 3.651 30 40 CHEB N#C[C@H](C(=O)c1ccsc1)c1ccc(C(F)(F)F)cn1 41554549 YWGZYVKYFDXTOW-JTQLQIEISA-N 296.273 3.652 30 40 CHEB C=C(C)C[C@@H]1N[C@@H](CC(=C)C)CC=C1Br 55419957 UDDMDHHEBSHOCE-YPMHNXCESA-N 270.214 3.928 30 40 CHEB N#Cc1c(C(F)(F)F)nc2ccc(F)cc2c1Cl 66331900 AIFZGEYWEQSQBZ-UHFFFAOYSA-N 274.604 3.918 30 40 CHEB CC(C)n1c(C#N)cc(N)c1Cc1cccc(Cl)c1 225851822 CMPIIBWPUVKRMR-UHFFFAOYSA-N 273.767 3.767 30 40 CHEB C=CCC(C)(C)C(=O)Nc1ccc(OC2CSC2)cc1 225942158 FUOFHDULKXOPTR-UHFFFAOYSA-N 291.416 3.722 30 40 CHEB C=C(C)[C@@H](CC(=O)N(C)Cc1ccccc1Cl)OCC 535906515 RSKXYYUQIODCGF-OAHLLOKOSA-N 295.810 3.670 30 40 CHEB CO[P@@](=O)(C#CC(C)(C)C)[C@H](O)c1ccc(F)cc1 547422 NKTJBGHVZOODSW-DJJJIMSYSA-N 284.267 3.748 30 40 CHEB CCCCCc1cc[n+](CC(=O)c2cccs2)cc1 1669544 WPDZFKRCBMPJPN-UHFFFAOYSA-N 274.409 3.651 30 40 CHEB CN(C)/C=N/c1nc(-c2ccc(Cl)cc2)cs1 3134287 WKWSJMZZPQSQPD-RIYZIHGNSA-N 265.769 3.685 30 40 CHEB CC1=CC(=C2C(=O)c3ccccc3C2=O)Nc2ccccc21 4741335 VRACFQHPPDIYAH-UHFFFAOYSA-N 287.318 3.849 30 40 CHEB Cc1ccc(/C=C2\C(=O)Nc3ccc(C)cc3C2=O)cc1 5745180 ZLPBXQDKKNYNPW-GDNBJRDFSA-N 277.323 3.522 30 40 CHEB CCOc1ccccc1N/C=C\C(=O)c1ccc(OC)cc1 104730204 OAEOQHSVNBHTQH-SEYXRHQNSA-N 297.354 3.902 30 40 CHEB C[C@@]12CCC(=O)C=C1C=C[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 257346321 YEWSFUFGMDJFFG-BQUOXIOCSA-N 284.399 3.863 30 40 CHEB CC(C)=CC(=O)c1ccc(OC(F)(F)F)c(F)c1 575360803 NETKCCYXNFBEPY-UHFFFAOYSA-N 262.202 3.873 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccccc1Cl 620316758 HFTRQHJPQWZGDO-TXEJJXNPSA-N 261.752 3.663 30 40 CHEB CCCCCCCNC(=O)[C@H]1C[C@H]1c1ccccc1 2734351 TXOMTHRKLJOQFN-HOTGVXAUSA-N 259.393 3.877 30 40 CHEB CC(=O)NCc1ccc(C(=O)/C=C/c2ccc(C)cc2)s1 9219093 NOVTWWXZMGSWOF-VQHVLOKHSA-N 299.395 3.589 30 40 CHEB O=C(/C=C/Nc1ccc(F)cc1F)c1ccc(F)cc1 105732440 LKQFJICYGLHEBY-BQYQJAHWSA-N 277.245 3.912 30 40 CHEB CCCn1c(C#N)cc(N)c1Oc1ccccc1Cl 225880931 LDWYPJCXNQQYTP-UHFFFAOYSA-N 275.739 3.798 30 40 CHEB CC1(C)/C(=N\C2CCCCC2)N(O)c2ccccc2N1O 255188699 KZAPITDANWURAX-BMRADRMJSA-N 289.379 3.601 30 40 CHEB COc1cc(F)c(F)cc1C(=O)/C=C/c1ccccc1 575358090 JESVTDJIQDGFGH-BQYQJAHWSA-N 274.266 3.870 30 40 CHEB COc1cccc(/C=N/c2ccc3c(c2)CCC3)c1O 12475237 ASFLQPSNVCRBOH-WOJGMQOQSA-N 267.328 3.640 30 40 CHEB CCCCCCCC(=O)NCc1ccc(F)cc1 100971274 VCRYDHFVFFJXKK-UHFFFAOYSA-N 251.345 3.802 30 40 CHEB N#Cc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 3518711 MYKAHIKGYAXUDE-UHFFFAOYSA-N 290.244 3.829 30 40 CHEB Cc1csc(N/N=C/c2cccc(Br)c2)n1 3958946 JNDXPJUBHZOVGF-AWNIVKPZSA-N 296.193 3.660 30 40 CHEB Cc1cc(C)c2c(C#N)c3nc4ccccc4nc3n2c1 4952933 AQCPKEVAIDTMDB-UHFFFAOYSA-N 272.311 3.524 30 40 CHEB CC/C(=C/C(=O)c1ccncc1)Nc1ccc([N+](=O)[O-])cc1 408751544 WYGQUOZGAUYFFN-QBFSEMIESA-N 297.314 3.579 30 40 CHEB O=C1CCC/C1=C/Nc1ccccc1C(F)(F)F 409180936 ZHAQMYOVIMTBMT-HJWRWDBZSA-N 255.239 3.754 30 40 CHEB CCCCCC[C@](C)(O)C#Cc1ccc(N(C)C)cc1 95633017 UITRKIHSLOMDRY-SFHVURJKSA-N 273.420 3.826 30 40 CHEB CCCC[C@@H](CC)[C@H](O)C#Cc1cc(F)cc(F)c1 95631889 LDGQDOABAMPOAR-CZUORRHYSA-N 266.331 3.894 30 40 CHEB N#C[C@H](C(=O)CC1=CCCCC1)c1nc2ccccc2[nH]1 66003469 DKIYHHZEPQFBCV-CYBMUJFWSA-N 279.343 3.630 30 40 CHEB CCOc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1 16405737 PRRBEEGVLMLVEN-LFYBBSHMSA-N 297.310 3.890 30 40 CHEB COc1ccc(/C(C)=N/Nc2cccc(Cl)n2)cc1 4576284 UQNJIDFPGNERNT-LICLKQGHSA-N 275.739 3.580 30 40 CHEB Cc1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cc1C 4905415 CFUNYGBRRNOMCI-UHFFFAOYSA-N 267.288 3.827 30 40 CHEB O=C1/C(=C\c2cccc(O)c2)CCC/C1=C(/O)C(F)(F)F 479730 HHAHQKPPDRWHNC-ZHMDIZEESA-N 298.260 3.903 30 40 CHEB C=C(C)CSc1nc(N)c2c3c(sc2n1)CCCC3 495570 VWZHFFPQPUMQPP-UHFFFAOYSA-N 291.445 3.821 30 40 CHEB Fc1ccccc1/C=N/Nc1ccc(C(F)(F)F)cn1 4181482 PKDURMJSJSXSSW-FBCYGCLPSA-N 283.228 3.686 30 40 CHEB S=C(NN=C1C2CC3CC(C2)CC1C3)Nc1ccccc1 4882401 SXMZAYIWZDEIJS-UHFFFAOYSA-N 299.443 3.785 30 40 CHEB C=CCSc1nc(N)c2c(CC(C)C)csc2n1 12324974 UOSHZHPDXOQDOA-UHFFFAOYSA-N 279.434 3.750 30 40 CHEB N#Cc1ccc(CN2CCC[C@H]2c2cccs2)cc1 14168772 NNGGGJAZXPSVTK-HNNXBMFYSA-N 268.385 3.957 30 40 CHEB COc1ccc(/C=C2/CC[C@H]3C(=O)CCC[C@@]3(C)C2=O)cc1 31719292 ICUCUBJKXKPDLK-MDGPKODDSA-N 298.382 3.817 30 40 CHEB N#C[C@H](C(=O)c1coc2ccccc12)c1ccccc1 70392282 DKEHUJVTIZIZIW-AWEZNQCLSA-N 261.280 3.923 30 40 CHEB Cc1nn(-c2ccccc2)c2nc3ccccc3c(C#N)c12 196248467 GGBGFTMOIMDEGV-UHFFFAOYSA-N 284.322 3.754 30 40 CHEB O=C(/C=C\c1ccoc1)c1cccc(OC(F)F)c1 6828881 JKZABLNTWNKWGE-PLNGDYQASA-N 264.227 3.777 30 40 CHEB O/N=C\c1ccc2oc(-c3cccc(Cl)c3)nc2c1 216838335 UFYQEEBKMHNWTB-PXNMLYILSA-N 272.691 3.956 30 40 CHEB C=CCOc1ccc(NC(=S)NC2CCCCC2)cc1 225279263 PZGDXXVJUCSMNM-UHFFFAOYSA-N 290.432 3.871 30 40 CHEB C=C(C)CN(CC)c1ccc(Br)cc1 95915751 VFNFXTJGIXEGSG-UHFFFAOYSA-N 254.171 3.852 30 40 CHEB CN1CCC(/C(=N/O)c2ccccc2)(c2ccccc2)CC1 1584634 RXOFXKTWSFNTEW-CZIZESTLSA-N 294.398 3.529 30 40 CHEB O/N=C1\CCCCCC[C@@H]1n1cnc2ccccc21 5338697 HMEUCJFXOPAKCF-XOAFGZPJSA-N 257.337 3.762 30 40 CHEB N#Cc1cn(C(=O)CSc2ccccc2)c2ccccc12 226362041 XMBKLSXMMYQDPE-UHFFFAOYSA-N 292.363 3.945 30 40 CHEB CCSc1ccc(C(=O)Nc2sccc2C#N)cc1 4585862 RPBAUPMTZXUXBV-UHFFFAOYSA-N 288.397 3.984 30 40 CHEB COc1ccc2c(c1)[C@@]1(C)CCC[C@@H](C)C1=CC2=O 104148274 SGPVRWVPLQDUHP-DIFFPNOSSA-N 256.345 3.896 30 40 CHEB N#Cc1ccccc1NC(=S)Nc1ccc(F)cc1 13556401 AAJINUUEBDIAGI-UHFFFAOYSA-N 271.320 3.506 30 40 CHEB CCOc1ccc(/C=N/N2[C@@H](C)CCC[C@@H]2C)cc1 5505625 RJGVCVSDSYAGKX-CPYINGDQSA-N 260.381 3.682 30 40 CHEB CCc1ccc(/N=C\c2cc3c(cc2OC)OCO3)cc1 409097427 GQNVLDQRGPVRIH-ZDLGFXPLSA-N 283.327 3.737 30 40 CHEB CCOc1cc2c(cc1/C=N\c1ccc(C)cc1)OCO2 409096146 JWZJERNDRWEBLC-ZDLGFXPLSA-N 283.327 3.873 30 40 CHEB C/C(=N\NCc1ccc(Cl)cc1)c1ccccc1 220675056 GJQJICITTXERHV-LDADJPATSA-N 258.752 3.854 30 40 CHEB CC(C)(C)OC(=O)N1CCCC2(CCC(C#N)CC2)C1 953067593 IDPACBWXCNPYAA-UHFFFAOYSA-N 278.396 3.717 30 40 CHEB CCOC(=O)[C@@](C)(C#N)C(c1ccccc1)c1ccccc1 5575393 YCIQHAHYXJCWQM-IBGZPJMESA-N 293.366 3.911 30 40 CHEB COc1ccc(/C=C/C(=O)c2cccc(F)c2)c(OC)c1 12924290 BVHRCZAYIRZIOP-VQHVLOKHSA-N 286.302 3.739 30 40 CHEB Cc1ccc(/N=C2\C(=O)Nc3c(Cl)cccc32)cc1 13903202 VRLMERWIPFTTSU-UHFFFAOYSA-N 270.719 3.721 30 40 CHEB CCOc1cccc(/C=N/c2cc(C)c(C)cc2O)c1O 102414138 ZTEAKRJOFGZZOO-VCHYOVAHSA-N 285.343 3.864 30 40 CHEB N#CCc1cnn(-c2cccc(Cl)c2)c1C(F)(F)F 52514900 HSJAFRHAAKLXGF-UHFFFAOYSA-N 285.656 3.611 30 40 CHEB N#Cc1c(-c2ccco2)cc(C(F)(F)F)[nH]c1=S 2549431 SKEXRZHZBADDHF-UHFFFAOYSA-N 270.235 3.895 30 40 CHEB N#Cc1ccc(/C=N/Nc2ccc3ccccc3n2)cc1 4560730 IBPAQJUFMRBBKD-XDHOZWIPSA-N 272.311 3.552 30 40 CHEB N#C[C@@H]1C[C@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl 4683817 RMKPCPDJYNNRLD-YRKVQTBBSA-N 256.947 3.578 30 40 CHEB C/C(=N\NCc1ccc(Cl)cc1)c1ccc(C)o1 10118982 IMPRZKZCHJZHCP-GZTJUZNOSA-N 262.740 3.755 30 40 CHEB N#CC1(c2ccccc2)CCN(Cc2ccc(F)cc2)CC1 13553179 NLRFUEJNBSGTGV-UHFFFAOYSA-N 294.373 3.883 30 40 CHEB O=C1C(=CCCc2ccccc2)C(=O)c2ccccc21 19074785 NJWIILLNMQTGDR-UHFFFAOYSA-N 262.308 3.625 30 40 CHEB O=C(/C=C/c1cccc(O)c1)c1c(Cl)nc2ccccn12 78023158 FOVGXFIXHNDGQD-BQYQJAHWSA-N 298.729 3.589 30 40 CHEB Cc1cc(C)cc(C(=O)[C@H](C#N)/C(O)=N/C2CCCCC2)c1 82072070 DJKNVZDTUJFDCL-INIZCTEOSA-N 298.386 3.915 30 40 CHEB CCCC[C@@H](CC)[C@H](O)C#Cc1cc(OC)cc(OC)c1 95631976 YTSZDNBXHAMZOJ-CRAIPNDOSA-N 290.403 3.633 30 40 CHEB COc1cccc(/N=C/c2cccn2-c2ccc(O)cc2)c1 100281211 FIVSKHLZEHASKJ-CPNJWEJPSA-N 292.338 3.942 30 40 CHEB Clc1ccc(/C=N/C2Nc3ccccc3N2)cc1 100350438 DLCPLYGNMVYUKU-CXUHLZMHSA-N 257.724 3.580 30 40 CHEB N#CCC[C@H](C#N)CN1CCC[C@@H]1c1ccc(Cl)cc1 105676190 MSTOYVNTAJYNRW-CZUORRHYSA-N 287.794 3.920 30 40 CHEB C#C[C@]1(O)CC[C@@H]2[C@@H]3C=Cc4cc(O)ccc4[C@H]3CC[C@]21C 253637094 CLXHHBFTRYNQBO-WAPOTWQKSA-N 294.394 3.693 30 40 CHEB O=C(O)c1ccccc1/N=C/c1ccc2ccccc2c1O 409181404 CLXJOAOIXQZEJD-YBFXNURJSA-N 291.306 3.994 30 40 CHEB N#Cc1cc(C=O)ccc1OC[C@H]1C[C@@H]1c1ccccc1 575423156 KPOQTOFAWPNLPX-IAGOWNOFSA-N 277.323 3.553 30 40 CHEB CCCCCCCCCc1ccc(OC[C@@H](O)CO)cc1 1600174 IHMSRKRQXGKFCB-KRWDZBQOSA-N 294.435 3.712 30 40 CHEB N#CCCCCC(=O)c1ccc(Br)cc1 2392782 CWRLGOQGDFIMTM-UHFFFAOYSA-N 266.138 3.716 30 40 CHEB C=CCOc1ccc(CNc2ccc(OC)cc2)cc1 6320103 MMVKPFGEQULTTO-UHFFFAOYSA-N 269.344 3.872 30 40 CHEB CC(=O)Nc1ccc(Sc2nc(C)cc(C)c2C#N)cc1 8708032 WEVRPNAISPINEQ-UHFFFAOYSA-N 297.383 3.680 30 40 CHEB CCCCNc1nc(SC)nc(-c2ccccc2)c1C#N 15831984 JOZGCXZPTREKAY-UHFFFAOYSA-N 298.415 3.949 30 40 CHEB CCc1nc(C)c(C#N)c(SCc2ccccc2C)n1 24864099 BNJDHCSWUYEXIF-UHFFFAOYSA-N 283.400 3.820 30 40 CHEB CC[C@@H]1CN(C)c2ccccc2CN1CCC(C)(C)C#N 95446903 MHDZBRQKZYJZTQ-MRXNPFEDSA-N 285.435 3.657 30 40 CHEB CCCCCCCCCCC(=O)CC1OCCO1 100605402 XSJNLPXPEQAJOR-UHFFFAOYSA-N 256.386 3.849 30 40 CHEB O/N=C1\CCC=CCC[C@@H]1N1CC[C@H]2CCCC[C@@H]2C1 257345383 UJVSNQMAKPILBN-YLLVVGTQSA-N 276.424 3.828 30 40 CHEB CCC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)F 1565660575 FWFLVQCVHSFSIG-UHFFFAOYSA-N 284.171 3.553 30 40 CHEB C=C(C)[C@@H]1CCC(C)=C1CC(C)(C)/C=N/n1cnnc1 301753 XBWMSYWCFJNHTQ-FRSZACSASA-N 272.396 3.831 30 40 CHEB CC(C)(C)c1ccc(-c2nn(CCC#N)cc2C=O)cc1 3188530 YAMSXERTCFQDHE-UHFFFAOYSA-N 281.359 3.574 30 40 CHEB O=[N+]([O-])c1ccc(N/N=C/CCc2ccccc2)cc1 4314496 JKHWUAFSSNFDAE-FOWTUZBSSA-N 269.304 3.625 30 40 CHEB N#Cc1ccsc1NC(=O)c1cnc(Cl)c(Cl)c1 7158707 HKGBVZWWBQJPEF-UHFFFAOYSA-N 298.154 3.574 30 40 CHEB CCOc1ccc(/C=C2\Cc3c(O)cccc3C2=O)cc1 11335936 RSQRONDJKSCAQJ-JLHYYAGUSA-N 280.323 3.613 30 40 CHEB N#Cc1ccc(/N=C/c2cc(Cl)ccc2O)cc1 40477007 KUESNUZCWUFCEE-RQZCQDPDSA-N 256.692 3.668 30 40 CHEB CCN(CC)CC#C[C@@](O)(c1ccccc1)C1(C)CCCC1 67319183 NJGXPXGOPQOGRQ-HXUWFJFHSA-N 299.458 3.800 30 40 CHEB Cc1ccc(C[C@H](C#N)C(=O)Nc2cccc(C)c2C)o1 96346203 LCAFOOIWPFLPSI-CQSZACIVSA-N 282.343 3.526 30 40 CHEB CN(/C=N/c1ccccc1)CCN(C)/C=N/c1ccccc1 255190040 UNZSMPMSHLQFJB-MXWIWYRXSA-N 294.402 3.570 30 40 CHEB C=CCOc1ccc(C(=S)NCc2ccccc2)cc1 408577284 SFAIKNQMZHNGCR-UHFFFAOYSA-N 283.396 3.717 30 40 CHEB N#Cc1ccc(Sc2nc3ccccc3o2)cc1C#N 482198 BGHNRKZDIVPDEJ-UHFFFAOYSA-N 277.308 3.722 30 40 CHEB C=CC(OC(=O)CCCCC)OC(=O)CCCCC 4428665 XPBLFAYSUGWBLM-UHFFFAOYSA-N 270.369 3.746 30 40 CHEB C=CCn1c(C)nnc1SCc1ccc(SC)cc1 36397251 FDVRZNVZMOXDCL-UHFFFAOYSA-N 291.445 3.787 30 40 CHEB O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1Sc1nc2ccccc2o1 100965817 IUVCIGXOBBTISY-FPLZUTRKSA-N 274.345 3.549 30 40 CHEB N#C[C@H](c1nc2ccccc2[nH]1)c1nc2ccccc2s1 8863418 SJHDRTCEBQYPLA-SNVBAGLBSA-N 290.351 3.828 30 40 CHEB CN/C(=N/c1ccc(Cl)cc1)c1ccc(Cl)nc1 33887823 CKBPBTPMXOJIBP-UHFFFAOYSA-N 280.158 3.686 30 40 CHEB Cc1ccccc1Cn1c(C#N)cc(N)c1CCC(C)C 225855670 QHGAEKCZWUXQDZ-UHFFFAOYSA-N 281.403 3.887 30 40 CHEB N#Cc1cccc(NSc2ccccc2[N+](=O)[O-])c1 255188702 LACUKDVBGGZPDL-UHFFFAOYSA-N 271.301 3.586 30 40 CHEB CCc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)s1 12413472 XEWJXUKNSBTMOK-UVTDQMKNSA-N 283.352 3.655 30 40 CHEB FC(F)(F)c1cc(OC[C@@H]2CO2)cc(C(F)(F)F)c1 15442397 FIRBTVAORLGVAX-SECBINFHSA-N 286.171 3.502 30 40 CHEB COc1ccc(O/C=C/C(=O)c2ccc(F)cc2)cc1 16217209 JKWAQYHHKSWOEG-ZHACJKMWSA-N 272.275 3.610 30 40 CHEB CCC1CCC(=NNC(=S)NCc2ccccc2)CC1 5444697 KLSYSYUFGDBYBH-UHFFFAOYSA-N 289.448 3.607 30 40 CHEB COP(=O)(Cc1oc(-c2ccccc2)cc1C#N)OC 3155718 SQWZIEGURXMOCM-UHFFFAOYSA-N 291.243 3.804 30 40 CHEB C=C(C)[C@@H]1CC(NC(=O)/C=C/c2ccccc2)=C(C(C)=O)C1 517720 VNRCAYMQDJDRNH-SCOAYWHSSA-N 295.382 3.645 30 40 CHEB biogenic Cc1ccc(/N=C/c2cc3ccc(C)cc3[nH]c2=O)cc1 531294 VQTGWJLRQFGDOE-YBFXNURJSA-N 276.339 3.896 30 40 CHEB Cc1ccc(S(=O)(=O)OCC23CCC(CC2)CC3)cc1 1719138 JLNJPLJDELGGKP-UHFFFAOYSA-N 294.416 3.671 30 40 CHEB N#Cc1cccc(/C=C/C(=O)/C=C/c2cccc(C#N)c2)c1 3106489 CCPPCHLITXTLGE-FIFLTTCUSA-N 284.318 3.726 30 40 CHEB CCOc1ccccc1/C=N/Nc1ccc(F)cc1F 5162225 AVHCEARUOPLRNK-VCHYOVAHSA-N 276.286 3.810 30 40 CHEB CSC(=S)NN=C(c1ccccc1)c1ccccc1 6425103 HPUMLCZXRRCNIX-UHFFFAOYSA-N 286.425 3.677 30 40 CHEB C=CCOc1ccc(C(=O)NCCSC(C)(C)C)cc1 8477713 UHZZXFBYSYLWRI-UHFFFAOYSA-N 293.432 3.513 30 40 CHEB C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(F)cc1 13640737 SWRGHMCZWNHVKA-VXLYETTFSA-N 268.295 3.538 30 40 CHEB C=CCSc1nc(-c2ccccc2OC(C)C)n[nH]1 26505512 JIQVFNRTZAJCOU-UHFFFAOYSA-N 275.377 3.537 30 40 CHEB COc1cc(Br)ccc1-c1ccc(/C=N/O)o1 57353751 HVVQXMLEAJRJRE-VGOFMYFVSA-N 296.120 3.526 30 40 CHEB N#CCCCN1CCC(c2c[nH]c3ccccc23)CC1 69414848 LCVKWEVEFXAYOO-UHFFFAOYSA-N 267.376 3.651 30 40 CHEB C=CCOC(=O)c1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1 73640167 NGNXCNNJQGPAJF-UHFFFAOYSA-N 287.271 3.506 30 40 CHEB C#CC[C@@H](NC(=O)c1sccc1C)c1ccccc1 89701992 KWEWEGTXZNDYPE-CQSZACIVSA-N 269.369 3.551 30 40 CHEB CCCCCCCCCCCC[C@@H]1CC[C@@H](O)[C@H](CO)N1 97978550 HIMLRIRWYGHUHB-FGTMMUONSA-N 299.499 3.771 30 40 CHEB in-vitro CCCCCCC#CC#Cc1cccc(C(=O)O)c1 98045061 DWUVRQONHAOUPT-UHFFFAOYSA-N 254.329 3.710 30 40 CHEB CCCCCCCNC(=O)Cn1ccc2ccccc21 98045192 YPVRJENRRMTSFV-UHFFFAOYSA-N 272.392 3.728 30 40 CHEB CCCCCCCNCc1ccc(OC)c(OC)c1 100126108 VETBIRPAUMMDNZ-UHFFFAOYSA-N 265.397 3.764 30 40 CHEB Cc1cccc(Cn2cc(C=NO)c3ccccc32)c1 408996226 OYBCBBBPZFDKCH-UHFFFAOYSA-N 264.328 3.806 30 40 CHEB O=C1C=CC(=NN=C2c3ccccc3-c3ccccc32)C=C1 1599187 QGLWMQNAHROHRB-UHFFFAOYSA-N 284.318 3.556 30 40 CHEB CCCCC(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2 2282877 GJMQFSXVXCPFIT-UHFFFAOYSA-N 292.404 3.600 30 40 CHEB CCCCCCCCCc1ccc(OC[C@@H](O)CN)cc1 100237623 MSADXXGVYKCZPU-KRWDZBQOSA-N 293.451 3.678 30 40 CHEB C=CCCCCCCCCc1n[nH]c(SCC(C)=O)n1 5831384 SVIOZVRXGFLXRE-UHFFFAOYSA-N 295.452 3.945 30 40 CHEB Cc1ccc(C[C@@H](C#N)Sc2ccccn2)cc1 36398362 MOBGJSHVHZEINV-AWEZNQCLSA-N 254.358 3.617 30 40 CHEB Cc1cc(C#N)c(C)n1-c1ccc(OC(C)C)cc1 223711382 KGWJOURJOYCXEK-UHFFFAOYSA-N 254.333 3.753 30 40 CHEB CC[C@@H](C)n1nc(OCc2ccc(C)cc2C)c(C#N)c1N 225833791 BNZAJWMELGRTOP-CYBMUJFWSA-N 298.390 3.504 30 40 CHEB OCCCCCCCC#CCCCCCCCO 247757772 FNBZITNPSWWZJS-UHFFFAOYSA-N 254.414 3.656 30 40 CHEB Cc1sc(NC(=O)c2cccc(F)c2)c(C#N)c1C 5144830 QEQRBMUQUKQJMZ-UHFFFAOYSA-N 274.320 3.628 30 40 CHEB CCCCCCCNc1nc(Cl)nc(NCCC)n1 3099663 OJQAVCRFBOAKFZ-UHFFFAOYSA-N 285.823 3.729 30 40 CHEB CCCCCCCC(=O)OCc1ccc2c(c1)OCO2 1608731 HPVDMDDAMZLMNO-UHFFFAOYSA-N 278.348 3.819 30 40 CHEB Cc1ccc2c(c1)c1ccc3c(c1n2C)C(=O)C=CC3=O 1638088 XDWNNOGYJWNAAV-UHFFFAOYSA-N 275.307 3.575 30 40 CHEB O=C(/C=C/C1=Cc2ccccc2OC1)c1ccc(O)cc1 12893941 HEZFDHUMCIKJFG-BJMVGYQFSA-N 278.307 3.607 30 40 CHEB biogenic CC(C)C/C(=N/Nc1ccccc1)c1ccccn1 17427368 VSUOVFCLAPWVJG-MNDPQUGUSA-N 253.349 3.944 30 40 CHEB COc1ccc(F)cc1C(=O)/C=C/c1ccc(N(C)C)cc1 25056867 BOGNPVZCMSGJKQ-UXBLZVDNSA-N 299.345 3.796 30 40 CHEB C=CCSc1nc(-c2ccccc2OCCCC)n[nH]1 26505516 WOTNELKAUMKDRF-UHFFFAOYSA-N 289.404 3.929 30 40 CHEB N#Cc1ccc(CN2CCC[C@H]2c2ccsc2)cc1 36393235 JLOWCZLDICGVGD-INIZCTEOSA-N 268.385 3.957 30 40 CHEB C=CCCC(=O)N(Cc1ccoc1)Cc1cccs1 90747489 JMGQMPCDIUXTJX-UHFFFAOYSA-N 275.373 3.836 30 40 CHEB N#Cc1c(Cl)nc([C@@H]2CCCO2)c2c1CCCCC2 96509703 DHBQJXMWEOLRRR-ZDUSSCGKSA-N 276.767 3.727 30 40 CHEB CS(C)=N/C(=N/c1ccccc1)c1ccccc1 104204335 OLMVVLDPGBUORZ-FOCLMDBBSA-N 256.374 3.826 30 40 CHEB C#CC[N+]1(Cc2cccc3ccccc23)CCCCC1 1287963 LTEMMSWUJMFLFT-UHFFFAOYSA-N 264.392 3.974 30 40 CHEB Cc1cc(C)cc(CCC(=O)c2ccc(C#N)cc2)c1 2517688 OAONDAMFZTWAOH-UHFFFAOYSA-N 263.340 3.991 30 40 CHEB CCN(CC#C[C@@](O)(c1ccccc1)C1CCCC1)C(C)C 4155766 HHZGJCGKVYNCPG-HXUWFJFHSA-N 299.458 3.798 30 40 CHEB Cc1ccc(/C=C2/S/C(=N\c3ccccc3C)NC2=O)o1 5371085 JZVMJTSUMOXTRP-NTEUORMPSA-N 298.367 3.788 30 40 CHEB C(=N/Nc1nc2ccccc2s1)\c1ccsc1 6672861 DNERBMBYJWZMME-NTUHNPAUSA-N 259.359 3.804 30 40 CHEB C[C@H]1C[C@H](C)CN(c2oc(-c3ccccc3)nc2C#N)C1 16742341 REUGFHORPBNCOT-STQMWFEESA-N 281.359 3.696 30 40 CHEB COc1ccc(C(=O)/C=C/c2cccc(C)c2)cc1 32107538 SWAQDWUECYWFRP-IZZDOVSWSA-N 252.313 3.900 30 40 CHEB CCN(/N=N\c1ccccc1C#N)c1ccccc1C#N 100440390 CGGWVZFENBXGKZ-VXPUYCOJSA-N 275.315 3.955 30 40 CHEB CCCCCCCNCc1cnn(CC(F)F)c1C 256051140 HXCQBDWEZBITEO-UHFFFAOYSA-N 273.371 3.517 30 40 CHEB CC1(C)OB(Cc2ccccc2Cl)OC1(C)C 306715734 AOSUIVQGWGQTIJ-UHFFFAOYSA-N 252.550 3.514 30 40 CHEB CCOC(=O)c1cc(C#N)c(SC)nc1-c1ccccc1 123414 VTQCUDKZSNSMTR-UHFFFAOYSA-N 298.367 3.519 30 40 CHEB C=CCc1ccc(OC(=O)c2cccc(C#N)c2)c(OC)c1 6790724 XLBPYLBAPRLWLM-UHFFFAOYSA-N 293.322 3.515 30 40 CHEB O/N=C1/CCC=CCC[C@H]1n1cnc2ccccc21 100964731 SDRNYHVLADJMFA-JPNYUSKDSA-N 255.321 3.538 30 40 CHEB N#Cc1c(-c2cccc(OCc3ccccc3)c2)c[nH]c1N 36709980 GJVOUHLLVLIIOJ-UHFFFAOYSA-N 289.338 3.715 30 40 CHEB in-vitro COc1cc(C#N)ccc1OCCOc1cc(C)ccc1C 11955885 UVOWZIHVNVKWOX-UHFFFAOYSA-N 297.354 3.642 30 40 CHEB N#Cc1ccccc1OCC(=O)c1ccc2ccccc2c1 2627175 LKMZFWLAEMQKHT-UHFFFAOYSA-N 287.318 3.973 30 40 CHEB C/C(=N/N=C(\C)c1ccc(C)cc1O)c1ccc(C)cc1O 13509572 OSXHKTJNIGJSKW-LRVMPXQBSA-N 296.370 3.948 30 40 CHEB Cc1c(Cl)cccc1Nc1ccc(N)cc1C#N 20135121 HSSNNBOJLVRCAW-UHFFFAOYSA-N 257.724 3.846 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc2cccc(OC)c2o1 620314865 SWOVWYPCCWJJLD-OKILXGFUSA-N 297.354 3.765 30 40 CHEB C=CCCC(=O)Nc1scnc1-c1ccc(F)cc1 78464583 SZNFTLOVQXMMIP-UHFFFAOYSA-N 276.336 3.854 30 40 CHEB C=CCCCCCCCC/C(=C/CC(=O)O)C(=O)O 13434034 GAZHKBVZIMUZLZ-QBFSEMIESA-N 268.353 3.779 30 40 CHEB biogenic,in-vitro O=C(/C=C/c1csnn1)c1ccc(Cl)c(Cl)c1 40549468 OSSYHAQCTJRNDR-DUXPYHPUSA-N 285.155 3.741 30 40 CHEB Cc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccco1 20324160 QWWARMPAKBZUOU-UHFFFAOYSA-N 275.311 3.771 30 40 CHEB Cc1ccc2[nH]c(=O)c(/C=N/c3ccccc3C)cc2c1 525088 WRRTZWLCCOVDSH-YBFXNURJSA-N 276.339 3.896 30 40 CHEB CCCCCCCCCCC1OCC(C)([N+](=O)[O-])CO1 1590091 PGYHKMHLOJGYTK-UHFFFAOYSA-N 287.400 3.926 30 40 CHEB O=C1C(=O)c2ccccc2/C1=C\c1ccccc1Cl 3157360 ZLRGKWULYKQEPR-UKTHLTGXSA-N 268.699 3.646 30 40 CHEB CCN(CC)c1ccc(/C=N/c2c(C)n[nH]c2C)cc1 59415838 BPOFPOBWPJQBQS-GZTJUZNOSA-N 270.380 3.623 30 40 CHEB CCCC[C@H](CC)CC(=O)[C@H](C#N)c1nc(C)cc(C)n1 96409743 QONVWUAJIGXNQZ-GJZGRUSLSA-N 287.407 3.876 30 40 CHEB COc1ccccc1/C(C)=N/c1nc2ccccc2[nH]1 100289327 YGYXDJMTEQVODE-GZTJUZNOSA-N 265.316 3.712 30 40 CHEB C=C[C@@H]1CN2CC[C@H]1C[C@H]2Cc1ccnc2ccccc12 253608864 UFJOYVQIDSNLHC-VYDXJSESSA-N 278.399 3.674 30 40 CHEB CCn1c(C)cc(/C=N/c2cccc(C(=O)OC)c2C)c1C 409107300 ONLJGCMFHZHPQC-YBFXNURJSA-N 298.386 3.970 30 40 CHEB Cc1ccc(NC(=O)/C=N/C(=O)Nc2ccc(C)cc2)cc1 225120 GHXKXSCPHLGQCQ-WOJGMQOQSA-N 295.342 3.545 30 40 CHEB N#Cc1cccc(Oc2ccc(Cl)cc2)c1C#N 482202 UIKCPWQKPWBYQH-UHFFFAOYSA-N 254.676 3.876 30 40 CHEB CCCCC[C@@](C)(O)C#C[C@](C)(O)CCCCC 1670922 FNYZVVKXIJDMPU-HZPDHXFCSA-N 254.414 3.652 30 40 CHEB Cn1c(Cl)c(/C=N/OC(=O)C(C)(C)C)c2ccccc21 4051499 DIZJQGMLZSNNDB-RQZCQDPDSA-N 292.766 3.755 30 40 CHEB OC1=Nc2ccc(F)cc2/C1=N\Nc1ccccc1Cl 6674297 SAVABLYFHDQISY-UHFFFAOYSA-N 289.697 3.897 30 40 CHEB C=CCNC(=O)N[C@H](c1ccccc1)c1ccc(C)cc1 12985155 ROVNJCXTFGTWLC-QGZVFWFLSA-N 280.371 3.570 30 40 CHEB C(#Cc1ccccc1)CSc1nc2ccccc2[nH]1 13233798 KFQMMGGSRYAVAL-UHFFFAOYSA-N 264.353 3.707 30 40 CHEB CC(C)c1ccc2c(c1)c1c3n2CCN(CC#N)[C@@H]3CCC1 19227805 IOXXLRPDPIVRCZ-GOSISDBHSA-N 293.414 3.981 30 40 CHEB C=CCn1c(S[C@H](C)C#N)nnc1C1CCCCC1 40456760 DAWZFXRTZJNTIE-LLVKDONJSA-N 276.409 3.516 30 40 CHEB CCOc1cc(/C=N/Nc2ccccc2)ccc1OC 43776144 OAGWXUJZRVAAAZ-SFQUDFHCSA-N 270.332 3.540 30 40 CHEB N#Cc1cccc(OCc2csc(-c3ccccn3)n2)c1 48333213 QHFFNFDVJNBRJB-UHFFFAOYSA-N 293.351 3.656 30 40 CHEB Cc1cc([C@@H]2CCCN([C@@H](C)c3ccc(C#N)cc3)C2)n[nH]1 78901110 ZLFNRMGJFFFGAT-WMLDXEAASA-N 294.402 3.530 30 40 CHEB CCc1cnccc1C(=O)/C=C/c1cc(OC)cc(OC)c1 95452284 BVEYUJCJELVDFB-AATRIKPKSA-N 297.354 3.557 30 40 CHEB O/N=C1/[C@H]2CC[C@H](C2)[C@H]1N1CCC(Cc2ccccc2)CC1 100971134 GIXGRJSQBBRWLF-QMMHUOSLSA-N 298.430 3.570 30 40 CHEB COc1ccc(/N=C\c2cc(C)c(O)c(C)c2)cc1 108123102 YSYCLLUXDZWLTE-YVLHZVERSA-N 255.317 3.768 30 40 CHEB CCCCCC/C(=N\OCc1ccccc1)C(=O)O 4692527 TVRKKLMIINVXNE-JQIJEIRASA-N 263.337 3.614 30 40 CHEB CSc1sccc1/C=N/Nc1cccc([N+](=O)[O-])c1 4855207 WBKRZFJAEFNRAJ-MDWZMJQESA-N 293.373 3.824 30 40 CHEB CSc1nc2c(c(C(F)(F)F)c1C#N)CCCC2 7276681 WVYTVCMUGWSLRI-UHFFFAOYSA-N 272.295 3.573 30 40 CHEB N#C[C@@]1(c2nc3ccccc3[nH]2)C[C@@H]1c1ccc(F)cc1 9913647 WUYPQYUYTSTNLP-DYVFJYSZSA-N 277.302 3.651 30 40 CHEB N#Cc1ncc(C(F)(F)F)cc1Oc1ccccc1 95829759 LMVZMYGDKFGEHS-UHFFFAOYSA-N 264.206 3.764 30 40 CHEB C#Cc1cccc(NCc2c(Cl)cccc2OC)c1 97049506 GNVODHYSPPYXCD-UHFFFAOYSA-N 271.747 3.942 30 40 CHEB CC(=O)Nc1ccc(/N=C/c2cc(C)c(O)c(C)c2)cc1 107693013 XLTNCQNJXOVTKS-VCHYOVAHSA-N 282.343 3.718 30 40 CHEB CCOc1cccc(N/C=C2\CCC[C@@H](C)C2=O)c1 107960253 GGWJQNSSZSGULO-RVROTUBLSA-N 259.349 3.770 30 40 CHEB CCCC(=O)Nc1cccc(C#Cc2cccs2)c1 22879306 MGFGVKGPNFWNOJ-UHFFFAOYSA-N 269.369 3.887 30 40 CHEB Cc1ncsc1C(=O)[C@H](C#N)c1nc(C(C)C)cs1 78984941 ACGGTLBZYZGUJK-VIFPVBQESA-N 291.401 3.522 30 40 CHEB C=C(Br)Cc1ccc(Br)cc1 2567446 KLEDCYZVUQXGCH-UHFFFAOYSA-N 275.971 3.900 30 40 CHEB C=CCOc1ccc(/C=C\c2onc(C)c2[N+](=O)[O-])cc1 107650167 HLQKWYKQFOZHTC-TWGQIWQCSA-N 286.287 3.626 30 40 CHEB COc1ccc(C(=O)/C=C\Nc2cccc(C(C)=O)c2)cc1 100975139 QAGABUCMVOMFSC-KHPPLWFESA-N 295.338 3.706 30 40 CHEB Cn1nccc1/C=C/C(=O)c1ccc(C(C)(C)C)cc1 12947253 XCSUEXFVKJWGTG-MDZDMXLPSA-N 268.360 3.614 30 40 CHEB C#CCn1c(-c2ccc(Cl)cc2)nc2ccccc21 4385619 LEOXFURJAYUVCC-UHFFFAOYSA-N 266.731 3.990 30 40 CHEB Cc1cccc(N[C@@H](C)C(=O)Nc2ccccc2C#N)c1C 7042207 XISKPRXNPHXDJW-AWEZNQCLSA-N 293.370 3.614 30 40 CHEB CC(C)(C)[C@H]1C[C@H](C(C)(C)C)C(O)=C([N+]#N)C1=O 137156112 YJPAXEHZSANGLT-IUCAKERBSA-O 251.350 3.906 30 40 CHEB CC[C@@H](C)C[C@](C)(O)C#Cc1cc(F)c(F)c(F)c1 95632725 OKAUKDCAAGHSOT-MEBBXXQBSA-N 270.294 3.643 30 40 CHEB CC(C)(C)OC(=O)n1ccc2ccc(C3(C#N)CC3)cc21 575629372 SZTBCHAVOJTHQV-UHFFFAOYSA-N 282.343 3.980 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2c1ncnc2c(C)csc12 664571412 GSAMSPAPIYGGLE-TXEJJXNPSA-N 271.389 3.687 30 40 CHEB CCN(CC)c1ccc(/C=N/c2ccccc2C#N)c(O)c1 95831 GHOSKFQKLYSZBK-DEDYPNTBSA-N 293.370 3.861 30 40 CHEB CC(=N/Nc1ccccc1)/C(C)=N/Nc1ccccc1 17285277 NZSWAHHZVCLNEC-SIJTWYJSSA-N 266.348 3.962 30 40 CHEB O=C1/C(=C/c2ccc3c(c2)OCCO3)CCc2ccccc21 5128627 MFFSJGXKVYPBGW-RVDMUPIBSA-N 292.334 3.670 30 40 CHEB Cc1cccc(-c2cc(-c3cccs3)[nH]c(=O)c2C#N)c1 13920231 BLNQFEQQNDGHHW-UHFFFAOYSA-N 292.363 3.951 30 40 CHEB CC1=CC(=O)C(N=[N+]=[N-])=C(C)/C1=N\C(=O)c1ccc(C)cc1 100855701 JHNWTHRICCHRSD-JXAWBTAJSA-N 294.314 3.690 30 40 CHEB CCCCCC[C@@H]1CC(=O)C=C(C)[C@@H]1C(=O)OCC 100740978 DMEWCRDHMNIMEM-HIFRSBDPSA-N 266.381 3.671 30 40 CHEB biogenic CCCCCCCNC(=O)[C@@H]1C[C@@H]1c1ccccc1 2734354 TXOMTHRKLJOQFN-HZPDHXFCSA-N 259.393 3.877 30 40 CHEB N#Cc1c([C@@H]2CC=CCC2)c2c([nH]c1=S)CCC2 4548891 XOMFUEHMSLCFSH-SNVBAGLBSA-N 256.374 3.928 30 40 CHEB CC(C)=N/N=C(\C(=O)c1ccccc1)c1ccccc1 4995730 GYOHRLSGRLBLFQ-MNDPQUGUSA-N 264.328 3.754 30 40 CHEB CC1(C)CC(=O)C(CSC(=O)c2ccccc2)=C(O)C1 5385270 STHPKEQJZWTOCU-UHFFFAOYSA-N 290.384 3.761 30 40 CHEB Cc1ccccc1Nc1nnc(SCCCC#N)s1 6650096 ABYKVNDYZZJSSW-UHFFFAOYSA-N 290.417 3.986 30 40 CHEB COc1ccc2c(c1)C(=O)/C(=C/c1ccc(C)s1)CO2 12822930 WXTLRQRKEBEHQJ-YRNVUSSQSA-N 286.352 3.724 30 40 CHEB CCCCc1noc2c1/C(=N\O)C[C@H](c1ccccc1)C2 13116588 DDYXNPSRXOROOT-VLFBTDHHSA-N 284.359 3.926 30 40 CHEB Cc1oc(C)c(C(=O)Nc2ccc(CC#N)cc2)c1C 14183517 KHIOZCPTBVADQD-UHFFFAOYSA-N 268.316 3.523 30 40 CHEB O=C1Nc2ccccc2/C1=N\c1cccc2ccccc12 18284839 BHPDEUIEJALCLP-UHFFFAOYSA-N 272.307 3.913 30 40 CHEB N#Cc1nc(Cc2cccs2)oc1NCc1ccccc1 35672368 ZCRRVULEXHTHKP-UHFFFAOYSA-N 295.367 3.811 30 40 CHEB Cc1ccc(-c2n[nH]c3c2/C(=N\O)c2ccccc2-3)cc1 100937200 LWYLQOXGXKHIHX-JZJYNLBNSA-N 275.311 3.592 30 40 CHEB O=C(O)c1cccc(/N=C/c2ccc(N3CCCC3)cc2)c1 143853965 FOJOSLNTQMSHGI-CPNJWEJPSA-N 294.354 3.736 30 40 CHEB C=CCOC(=O)COc1cccc(Oc2ccccc2)c1 216732346 JYGYHILPGNJJRW-UHFFFAOYSA-N 284.311 3.587 30 40 CHEB O=C(/C=C/c1ccccc1)CC(=O)c1ccccc1 3903217 MLNVBUQTXITYPT-VAWYXSNFSA-N 250.297 3.542 30 40 CHEB N#Cc1c(/N=C/c2ccncc2)sc2c1CCCC2 1209144 BOYCPMWABWTWNB-VCHYOVAHSA-N 267.357 3.644 30 40 CHEB CC1(C)[C@@]2(C(=O)O)CC[C@@]1(C)/C(=N/Nc1ccccc1)C2 100745912 IQOTWUCLAKEYNN-XGSMPBFLSA-N 286.375 3.756 30 40 CHEB C[C@@H]1C[C@H](CC(=O)N(C)[C@H](C)CC#N)CC(C)(C)C1 108347712 UWFCBRYSHBYQKH-MGPQQGTHSA-N 264.413 3.599 30 40 CHEB C[C@]12C=CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 58584485 OKJCFMUGMSVJBG-OPAYZWDASA-N 288.431 3.735 30 40 CHEB N#Cc1cccc(C(=O)Nc2cccc3ccccc23)c1 3518800 FRSZNOKCOZZHAS-UHFFFAOYSA-N 272.307 3.964 30 40 CHEB C[C@H](CC#N)N(C)C(=O)Nc1ccc(Cl)c(Cl)c1 63094807 NVYKRIODZBEWGS-MRVPVSSYSA-N 286.162 3.759 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccc(F)c(F)c2)cc1O 6337327 GNIRLNJMEVZYCW-QHHAFSJGSA-N 290.265 3.575 30 40 CHEB N#Cc1ccc(C(=O)N2CCC[C@@H]2c2cccs2)cc1 15788110 KKJYUFSMRVYPOP-CQSZACIVSA-N 282.368 3.597 30 40 CHEB Clc1ccc(/C=N\c2ccc3c(c2)OCO3)s1 408968123 WOWNWGHVTLHJNX-NSIKDUERSA-N 265.721 3.881 30 40 CHEB COc1cc(C)c(/C=N/c2ccccc2)cc1OC 408548135 DMDBWQHYINWFCW-GZTJUZNOSA-N 255.317 3.763 30 40 CHEB C[C@H](N)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 35875312 DUGNQLMMMIZIFR-YVEFUNNKSA-N 284.790 3.885 30 40 CHEB Cc1ccc(-c2c(C#N)c(N)c(C#N)c3c2CCCC3)cc1 5337633 ZVHTWXBBLWZLAO-UHFFFAOYSA-N 287.366 3.866 30 40 CHEB COc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(OC)c1O 5839288 PTQZPYCAVDTMQZ-RMKNXTFCSA-N 298.338 3.614 30 40 CHEB Cc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 6297246 KVUBISSLZVVKMZ-UFWORHAWSA-N 279.265 3.855 30 40 CHEB Cc1nc(-c2ccc(Cl)cc2Cl)nc(C)c1C#N 338865 LRCJAYYWTWHDJU-UHFFFAOYSA-N 278.142 3.939 30 40 CHEB CCOc1ccccc1/C=N/c1cccc(OC)c1 587528 VKRFFTOXVAMQPI-SFQUDFHCSA-N 255.317 3.845 30 40 CHEB N#C/C(=N\Nc1ccccc1)C(=N)SCc1ccccc1 58508 ODQZYCYPZXTWMB-ALKJHRAUSA-N 294.383 3.889 30 40 CHEB CCOc1ccc(/C=N/c2cccc([N+](=O)[O-])c2)cc1 65633 HQDDVALWUYLTBK-LFIBNONCSA-N 270.288 3.744 30 40 CHEB CC1CCN(c2oc(-c3ccc(F)cc3)nc2C#N)CC1 65766 CDFGMZJOWHIFBJ-UHFFFAOYSA-N 285.322 3.589 30 40 CHEB Cc1ccc([C@@H]2O[C@]23CCc2ccccc2C3=O)cc1 163809 BGGAPEMJYSEKNM-ROUUACIJSA-N 264.324 3.634 30 40 CHEB COC(=O)c1ccc(/N=C/c2ccc(Cl)cc2)cc1 354399 SGHCFBPMDBNWLY-LICLKQGHSA-N 273.719 3.877 30 40 CHEB N#Cc1cc(-c2ccccc2)nc(Oc2ccccc2)n1 529378 RRJWPBGPQDJXIS-UHFFFAOYSA-N 273.295 3.808 30 40 CHEB aggregator CCCCCCCOc1c(C(=O)O)cccc1[N+](=O)[O-] 1669885 PUSRCPAELGYJNH-UHFFFAOYSA-N 281.308 3.642 30 40 CHEB N#Cc1cccc(C(=O)Nc2ccc(F)cc2Cl)c1 3357794 OSQHWENNLZWDHZ-UHFFFAOYSA-N 274.682 3.603 30 40 CHEB Cc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1C 3556064 VBLPJWGHUWVNHN-UHFFFAOYSA-N 265.312 3.532 30 40 CHEB COc1cccc(C(=O)/C=C/Nc2ccccc2F)c1 6407196 RTSZPKGZYICLRQ-MDZDMXLPSA-N 271.291 3.643 30 40 CHEB C=CCN(CC=C)Cc1c(C)nc2ccc(C)cc2c1O 8700915 JLBPYZJHOGOEIF-UHFFFAOYSA-N 282.387 3.731 30 40 CHEB O=C1/C(=C/c2cccc([N+](=O)[O-])c2O)Sc2ccccc21 13765723 RWEYFEARYCGCLM-JYRVWZFOSA-N 299.307 3.630 30 40 CHEB COc1ccc2[nH]cc([C@@H]3CCC/C(=N\O)C3)c2c1 14000374 VWFQBQURINYXBK-SIPGVVJPSA-N 258.321 3.664 30 40 CHEB COc1ccccc1C(=O)/C=C/c1ccccc1C 32107536 BSHRMRYRQIVXOO-VAWYXSNFSA-N 252.313 3.900 30 40 CHEB CC(C)(C)Oc1ccc(C#CC2(O)CCCC2)cc1 95631447 REAOXIDRIAOZOP-UHFFFAOYSA-N 258.361 3.521 30 40 CHEB CCn1c(/N=C/c2ccc(OC)cc2O)nc2ccccc21 100199579 VBDFNNRBVXDYIT-WOJGMQOQSA-N 295.342 3.521 30 40 CHEB COc1cc(C)c(/C=N/c2ccc(C#N)cc2)cc1OC 408548385 HJYGOIVWDNSFBB-YBFXNURJSA-N 280.327 3.635 30 40 CHEB CC(C)OCCC(F)(C(F)(F)F)C(F)(F)F 1083806351 LUCTUUBMIGNJKC-UHFFFAOYSA-N 256.161 3.634 30 40 CHEB C=CCOc1ccc(CNCCc2ccc(F)cc2)cc1 6856071 XYASJZUWNBTTDR-UHFFFAOYSA-N 285.362 3.723 30 40 CHEB CCCCCC(=O)C1=Cc2cc(OC)ccc2OC1 15042862 ADVKYKHXRPGKDA-UHFFFAOYSA-N 260.333 3.620 30 40 CHEB O=[N+]([O-])c1cc(/C=N/O)ccc1Oc1cccc(Cl)c1 15986950 GEDYBAGAJFJMGV-OVCLIPMQSA-N 292.678 3.849 30 40 CHEB COc1ccccc1CN/N=C/c1cccc2ccccc12 20762290 UNMISNUFEBHIRC-DEDYPNTBSA-N 290.366 3.972 30 40 CHEB Oc1c(/C=N/Cc2cccnc2)ccc2ccccc12 32101663 CJYMMLMUGXGVRJ-XDHOZWIPSA-N 262.312 3.560 30 40 CHEB C#C[C@@](O)(c1ccccc1)c1ccc(N2CCCCC2)cc1 34579241 AIBIEAJBGHJQJF-HXUWFJFHSA-N 291.394 3.546 30 40 CHEB COc1ccc(C(=O)/C=C\Nc2ccc(F)cc2F)cc1 100661892 YYRPLHYSAKUXHD-HJWRWDBZSA-N 289.281 3.782 30 40 CHEB [N-]=[N+]=Nc1ccc(C(=O)NC2CCCCCCC2)cn1 108518902 JENNNNIETZLCNY-UHFFFAOYSA-N 273.340 3.866 30 40 CHEB C/N=C(\S)N/C(=N/c1ccc(C)cc1)c1ccccc1 234936 ZXOVWKOWNPZRJA-UHFFFAOYSA-N 283.400 3.579 30 40 CHEB N#Cc1ccccc1-c1ccc(Br)cc1 1260349 ZPMUHWJOMVSGTR-UHFFFAOYSA-N 258.118 3.988 30 40 CHEB CC1(C)CN/C(=N\c2ccccc2C(F)(F)F)S1 2482481 BLEMUMZLWRYTAH-UHFFFAOYSA-N 274.311 3.808 30 40 CHEB Fc1ccc(/C=N/N=c2\[nH]cc(-c3ccccc3)s2)cc1 4933029 MLHTZEZTSIITAF-VXLYETTFSA-N 297.358 3.817 30 40 CHEB C/C(=N/n1cnnc1)c1ccc(Cl)c(Cl)c1Cl 4933338 YXKHTXICSVHIDK-SOFYXZRVSA-N 289.553 3.511 30 40 CHEB CCOP(=O)(OCC)O/N=C(/C)c1cccc(C)c1 5575813 ZYXNDFARKWXAST-OWBHPGMISA-N 285.280 3.917 30 40 CHEB O=C(C=C1SCCS1)[C@H]1C[C@@H]1c1ccccc1 6940017 ATBHEAOJSAPPEO-NEPJUHHUSA-N 262.399 3.681 30 40 CHEB COc1ccc(OC)c(C(=O)/C=C/c2ccc(C)cc2)c1 7744821 HIWXCZOHIRFAKY-CSKARUKUSA-N 282.339 3.908 30 40 CHEB C=CCOc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1 8041384 BXNHPCWGSQHJHE-UHFFFAOYSA-N 289.281 3.782 30 40 CHEB CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1ccc(C)cc1 12447637 QJDHTGOJTXHYEL-MNDPQUGUSA-N 297.354 3.619 30 40 CHEB biogenic N#Cc1cccc([C@@H]2SCc3nc4ccccc4n32)c1 12942578 IUXOVSWNHQLVOW-INIZCTEOSA-N 277.352 3.702 30 40 CHEB C=CCOc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1 23165178 XOGPFUDPNMJMQT-DHZHZOJOSA-N 280.323 3.853 30 40 CHEB CN1/C(=C\C(=O)c2ccco2)C(C)(C)c2ccccc21 31776078 HNPHFBPBGCPNJL-WJDWOHSUSA-N 267.328 3.774 30 40 CHEB CC(C)=CC(=O)c1c(F)cc(Br)cc1F 169153441 OBXQEEQSWBTLIA-UHFFFAOYSA-N 275.092 3.876 30 40 CHEB Cc1ccc(/N=C/c2cc3cccc(C)c3[nH]c2=O)cc1 523583 AHMXYAHUFDCNFY-YBFXNURJSA-N 276.339 3.896 30 40 CHEB C=CCNc1oc(-c2cccc3ccccc23)nc1C#N 2417921 HSHVTKVVHVMJSJ-UHFFFAOYSA-N 275.311 3.964 30 40 CHEB N#C[C@H](CC(=O)O)[C@@H](Cc1ccccc1)c1ccccc1 4673192 NZQVHSSRRPRSOJ-IRXDYDNUSA-N 279.339 3.627 30 40 CHEB O=C(/C=C\Nc1ccc(Cl)cn1)c1ccc(F)cc1 5894093 VIMUYBZZONZDKF-FPLPWBNLSA-N 276.698 3.683 30 40 CHEB NC(=O)c1c(/N=C/c2cccs2)sc2c1CCCC2 13110440 VBXIGYKYWIVTLO-LZYBPNLTSA-N 290.413 3.538 30 40 CHEB N#Cc1cccc(CN[C@@H]2CCCc3ccccc32)c1 20133484 QGLYMFFMGLVVTF-GOSISDBHSA-N 262.356 3.725 30 40 CHEB N#Cc1cccc(CSc2nc(C3CCCC3)n[nH]2)c1 21807663 FXFFXAQWXNTTQM-UHFFFAOYSA-N 284.388 3.626 30 40 CHEB CCN(CC)C(=O)c1ccccc1-c1ccccc1C#N 27475357 OOYGAIGBNMTOKO-UHFFFAOYSA-N 278.355 3.707 30 40 CHEB Nc1cccc(C#Cc2ccc(Cl)c(Cl)c2)c1 37547791 MAYAJHQGKLZPGC-UHFFFAOYSA-N 262.139 3.975 30 40 CHEB [N-]=[N+]=Nc1ccc(C(=O)Nc2ccc(F)c(F)c2F)cn1 108517125 PAIZYWAGJGDTSV-UHFFFAOYSA-N 293.208 3.693 30 40 CHEB CCCCCCCCN1CC(Cl)=C(Cl)[S@]1=O 116564639 LJOJEVWXVSSAMG-INIZCTEOSA-N 284.252 3.973 30 40 CHEB CCn1c(C)cc(/C=N/c2ccc(C(=O)OC)cc2)c1C 409096980 FMVRYIADTBJEDF-WOJGMQOQSA-N 284.359 3.662 30 40 CHEB Cc1cccc(/N=C/c2cc(Br)ccc2O)n1 126805 ZXINBANGDJRFHU-OVCLIPMQSA-N 291.148 3.609 30 40 CHEB O=C1/C(=C/c2ccc3c(c2)OCO3)Sc2ccccc21 296948 RHBOABLKHKBOQT-NVNXTCNLSA-N 282.320 3.745 30 40 CHEB CCc1ccc(/C(C)=N/NC(=S)Nc2ccccc2)cc1 4688125 IUHZGOUFHCZOIP-CPNJWEJPSA-N 297.427 3.960 30 40 CHEB C=CCOc1ccc(C(=O)NCCC2=CCCCC2)cc1 5830789 RZZVPEIVTXGLHA-UHFFFAOYSA-N 285.387 3.872 30 40 CHEB CN(CCC#N)C(=O)Cc1coc2ccc3ccccc3c12 9498966 VQRIAPJRMKALFX-UHFFFAOYSA-N 292.338 3.501 30 40 CHEB Cc1c(/N=C/c2ccc(N3CCCC3)o2)cccc1C(=O)O 59138627 OJCJHUIEFSKFDY-WOJGMQOQSA-N 298.342 3.637 30 40 CHEB CCCN(CCCC#N)[C@H]1CCc2ccccc2C1 64632579 TXCNXNFFLWPECX-KRWDZBQOSA-N 256.393 3.560 30 40 CHEB CCc1ccc2c(c1)/C(=N/Nc1ccc(C)c(C)c1)C(=O)N2 223726929 FADVIVBEYLSQQI-UHFFFAOYSA-N 293.370 3.634 30 40 CHEB C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(C=NO)cc21 252160174 PSYDHNWQQXGVIP-SECBINFHSA-N 266.772 3.870 30 40 CHEB C=C1CCC(NC(=O)c2nc3ccccc3s2)CC1 618256421 HWZFGNQMYVBYQJ-UHFFFAOYSA-N 272.373 3.525 30 40 CHEB CC(=O)Nc1cccc(C=CC(=O)c2ccccc2)c1 2049241002 DAJTVZGHRXQBDG-UHFFFAOYSA-N 265.312 3.541 30 40 CHEB N#CCCCSc1nnc(Nc2ccccc2F)s1 6638570 PQBAVJQSUYFHKX-UHFFFAOYSA-N 294.380 3.817 30 40 CHEB Cc1cc(C)cc(N[C@@H](C)C(=O)Nc2cccc(C#N)c2)c1 7240063 DGRKAOWTZLSZEQ-AWEZNQCLSA-N 293.370 3.614 30 40 CHEB C=C(Br)CCc1ccc(OC)c(OC)c1 43208801 OPEHRNOZFPFPQK-UHFFFAOYSA-N 271.154 3.545 30 40 CHEB O=[N+]([O-])c1cc(/N=C\c2ccccc2F)ccc1F 100040071 PRXUNZATBIJBKH-PXNMLYILSA-N 262.215 3.624 30 40 CHEB O/N=C/c1ccc(OCc2ccc(F)cc2)c(Cl)c1 253576692 WDCWROLEYRAMIH-CAOOACKPSA-N 279.698 3.866 30 40 CHEB C#CCOc1cccc(CNc2cccc(C)c2C)c1 409116435 LUBQZQYNZMCXEN-UHFFFAOYSA-N 265.356 3.928 30 40 CHEB Cc1ccc(C2=C/C(=N/Nc3ccccc3C)C(=O)O2)cc1 6840767 FQUINWMTLFBMKK-SILNSSARSA-N 292.338 3.669 30 40 CHEB CCOc1cc(/C=C2\Cc3ccccc3C2=O)ccc1O 7742094 YSGVTMKATOAQRX-NTEUORMPSA-N 280.323 3.613 30 40 CHEB CCCCCCCCCNC(=O)c1ccccc1O 100930254 IUTZJOFEQKWKRM-UHFFFAOYSA-N 263.381 3.873 30 40 CHEB CCC(=O)Nc1cccc(NCc2ccc(C#N)cc2)c1C 12528385 RNBSWXCSUDDXAS-UHFFFAOYSA-N 293.370 3.827 30 40 CHEB COc1ccc(/N=C(/C)c2ccc(OC)cc2)cc1 104343810 UFKQRFKJIPICMZ-ATVHPVEESA-N 255.317 3.845 30 40 CHEB FC(F)Oc1ccc(/N=C2\SC[C@H]3CCCCN23)cc1 102607230 XFWMSFHUQYHVCQ-YOEHMKRZSA-N 298.358 3.877 30 40 CHEB Cc1ccc2nc(N/N=C\c3ccco3)sc2c1 98086925 BWEGSOSYQMAQMX-ZSOIEALJSA-N 257.318 3.644 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc2ncsc2c1 620317672 WTPLTZKINCVYQS-BETUJISGSA-N 284.384 3.620 30 40 CHEB CCCCCOc1ccc(/C=N\Nc2ocnc2C#N)cc1 94992869 FPTJGFORUZBWAU-ODLFYWEKSA-N 298.346 3.561 30 40 CHEB O=C(/C=C/Nc1ccc(F)c(F)c1)c1ccccc1 17087098 ASSOYXFWIPMIRO-CMDGGOBGSA-N 259.255 3.773 30 40 CHEB O=C(/C=C\c1ccc(Cl)cc1)[C@]12CCCC[C@H]1O2 575625277 DZUGPBOOSZGKFQ-AJNJCKRNSA-N 262.736 3.634 30 40 CHEB Cc1ccccc1N/N=C1\C(=O)Nc2ccc(C(C)C)cc21 7892264 ROVXHEFFPKYRMC-UHFFFAOYSA-N 293.370 3.887 30 40 CHEB C/C(Cc1nc2ccccc2[nH]1)=N\Nc1ccccc1 12523755 DARNXGRWSCNBCJ-XDHOZWIPSA-N 264.332 3.593 30 40 CHEB C[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]1(C)F 100499693 LBBIUFZOTWLTKZ-ZXZARUISSA-N 292.116 3.998 30 40 CHEB CC(C)(C)OC(=O)N1CC=C(c2cccc(C#N)c2)CC1 116817317 NGNIVNQIZXFURH-UHFFFAOYSA-N 284.359 3.582 30 40 CHEB Cc1cc(C(=O)N[C@H](C#N)C2CCCCC2)sc1C 87567100 ZWUUNIHYMDFOJS-CYBMUJFWSA-N 276.405 3.567 30 40 CHEB CC(=C/c1ccccc1)/C=N/Nc1nc(C)cs1 5009714 LLCWPOKYKRIRJA-QBDLBBPBSA-N 257.362 3.953 30 40 CHEB C[C@H](CCc1ccccc1)Nc1ccc(N)cc1C#N 44482548 DUHZAIVWELFRFD-CYBMUJFWSA-N 265.360 3.574 30 40 CHEB C[C@H]1C[C@H](C)CN(c2cc(C#N)c3ccccc3n2)C1 18194586 SOAQIDMASOAYAW-STQMWFEESA-N 265.360 3.589 30 40 CHEB N#Cc1cc(NC(=O)CC2CCCC2)ccc1Cl 40023492 LBLJXNGTQKJAOY-UHFFFAOYSA-N 262.740 3.730 30 40 CHEB N#CC12CCC(CNC(=O)OCc3ccccc3)(CC1)CC2 1542984469 NGYLCNCWAMCUCH-UHFFFAOYSA-N 298.386 3.777 30 40 CHEB O=C(NC1CCCCC1)O/N=C/c1ccc(Cl)cc1 5569302 PQPYOGXQFULZJI-MHWRWJLKSA-N 280.755 3.733 30 40 CHEB Cc1ccc(C)c(NC(=O)c2ccc(C#N)cc2F)c1 14258158 BYCNLEVKLKOVAY-UHFFFAOYSA-N 268.291 3.567 30 40 CHEB Cc1ccccc1/C=N/NCc1ccc(Cl)cc1 10118978 NPEFSVLMVVLFQS-WOJGMQOQSA-N 258.752 3.772 30 40 CHEB C=C(C)C[C@H]1CC=C(Br)[C@@H](CC(=C)C)N1 58824007 UDDMDHHEBSHOCE-DGCLKSJQSA-N 270.214 3.928 30 40 CHEB N#Cc1cccc(NC(=O)N(Cc2cccs2)C2CC2)c1 58367107 BBINGGDIQXIRKS-UHFFFAOYSA-N 297.383 3.816 30 40 CHEB CCN1c2cc(C)c(/C=N\O)cc2[C@@H](C)CC1(C)C 223575311 ZGTYZVKJRZAYDT-NJPLLEPOSA-N 260.381 3.915 30 40 CHEB C=CCOc1ccc(C(=O)N(C)Cc2ccccc2F)cc1 71800157 QSIXITIPVNMVHG-UHFFFAOYSA-N 299.345 3.663 30 40 CHEB O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(F)c(Cl)c2)c1 5287242 PTSDEFNTEAZRNR-FRKPEAEDSA-N 294.669 3.844 30 40 CHEB N#C[C@H]1C[C@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl 4683816 RMKPCPDJYNNRLD-WDZBIPAOSA-N 256.947 3.578 30 40 CHEB C=C(C)COc1cccc(C(=O)Nc2cccc(OC)c2)c1 8570586 GLXJUJXJBYBBBJ-UHFFFAOYSA-N 297.354 3.902 30 40 CHEB Cc1c(-c2ccc(C#N)cc2)oc2ccccc2c1=O 2657899 WHNAEROJXWYKEO-UHFFFAOYSA-N 261.280 3.640 30 40 CHEB Cn1c(SCCCC#N)nnc1-c1ccccc1Cl 5448239 VLJHGDPZSXJFJN-UHFFFAOYSA-N 292.795 3.531 30 40 CHEB N#Cc1ccccc1NC(=O)[C@@H]1CCC[C@@H](C(F)(F)F)C1 71795754 GYLVGAPYYLAQIK-ZYHUDNBSSA-N 296.292 3.865 30 40 CHEB [N-]=[N+]=Nc1ccc(NCCCCCC(=O)O)c([N+](=O)[O-])c1 33754138 LOFJQDXNFNAVOR-UHFFFAOYSA-N 293.283 3.594 30 40 CHEB C=CCn1c(CSCc2ccc(C)cc2)n[nH]c1=S 5968418 HQWBVEVTCDAHHS-UHFFFAOYSA-N 291.445 3.869 30 40 CHEB Cc1cc2ncc(C#N)c(Cl)c2cc1Br 16697147 PCBYOKLAJIMANM-UHFFFAOYSA-N 281.540 3.831 30 40 CHEB Cc1cc(C)c2nc(N3CCCCC3)c(C#N)cc2c1 19096811 LMZGTHLUEQDGQL-UHFFFAOYSA-N 265.360 3.714 30 40 CHEB COc1ccc([C@H](C#N)Nc2ccc(C)cc2)cc1 479554 RTZULXZRSHQWHD-INIZCTEOSA-N 252.317 3.680 30 40 CHEB COc1ccc(-c2nc(C#N)c(NC3CCCCC3)o2)cc1 544848 KQXUSQCGQDYIAV-UHFFFAOYSA-N 297.358 3.966 30 40 CHEB CCO[C@@]1(c2ccccc2)OC(c2ccccc2)=CC1=O 2042486 HRDNBGSAFKJSAE-SFHVURJKSA-N 280.323 3.516 30 40 CHEB CCOP(=O)(OCC)O/N=C(/SC)C(C)C 4963922 CIRSLIHGWFFKBY-MDZDMXLPSA-N 269.303 3.517 30 40 CHEB N#Cc1cccc(CSc2nnc(C3CC3)n2C2CC2)c1 10219870 XGJCGGAUVSSSOW-UHFFFAOYSA-N 296.399 3.654 30 40 CHEB CSc1ccc([C@H](C)NC(=O)c2cccc(C#N)c2)cc1 27159882 XGBOIVCVIRWUHY-LBPRGKRZSA-N 296.395 3.771 30 40 CHEB C[C@H](NCc1cccc(C#N)c1)c1ccccc1F 32665017 YWNZZEZXRWDZOG-LBPRGKRZSA-N 254.308 3.548 30 40 CHEB N#Cc1cccc(CN2CCC[C@H]2c2ccsc2)c1 36395374 OOEZVBOTNZHVGW-INIZCTEOSA-N 268.385 3.957 30 40 CHEB Cc1cc(Br)ccc1/N=C\c1cccn1C 409101326 BCZDOXDTJFIQNT-DHDCSXOGSA-N 277.165 3.847 30 40 CHEB COc1ccc(OC)c(N/C=C/C(=O)c2ccc(C)cc2)c1 267876 JZMBRGKUDSUJFK-ZHACJKMWSA-N 297.354 3.821 30 40 CHEB Cc1cccc(/N=C/c2ccc3ccccc3c2O)n1 499822 OBCAUBKBMLIBQW-WOJGMQOQSA-N 262.312 3.999 30 40 CHEB N#CCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 2572598 ZSUQCQIRAHYPPR-UHFFFAOYSA-N 273.098 3.963 30 40 CHEB Cc1ccc(Nc2nnc(S[C@H](C)C#N)s2)cc1 3469884 REFZYTNQSUBOFA-SECBINFHSA-N 276.390 3.594 30 40 CHEB N#C[C@@H](CC(=O)O)[C@@H](Cc1ccccc1)c1ccccc1 4673194 NZQVHSSRRPRSOJ-SJORKVTESA-N 279.339 3.627 30 40 CHEB C=CCNc1nnc(S[C@@H](C)c2ccccc2)s1 5782950 APYSLFUWNLYWFQ-JTQLQIEISA-N 277.418 3.989 30 40 CHEB Cc1nc2sccn2c1C(=O)/C=C/c1cccs1 8746295 YAJASASCCSNOEI-SNAWJCMRSA-N 274.370 3.662 30 40 CHEB C[C@@H]1CCCC/C1=N\N=C(/S)NCCc1ccccc1 17819656 DDFOTAVFXPUTFW-MIKWNVPKSA-N 289.448 3.671 30 40 CHEB O=C(/C=C\c1cccs1)c1ccccc1[N+](=O)[O-] 31729028 HYLJONDFUAQNMX-FPLPWBNLSA-N 259.286 3.552 30 40 CHEB COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C#N 71867275 UEQPQBOSRAOLAK-UHFFFAOYSA-N 269.144 3.604 30 40 CHEB CCCCC[C@@H](O)C#Cc1ccc(Cl)c(F)c1 95633372 OMNPTIICAPPDGT-GFCCVEGCSA-N 254.732 3.772 30 40 CHEB Cc1ccc(C(=O)C=C2Nc3ccccc3N2)cc1 101483968 AOUXSWPSYIOAKB-UHFFFAOYSA-N 250.301 3.557 30 40 CHEB COc1ccc(N=Cc2ccc(N(C)C)cc2)cc1 256081029 KBXXRLKOQDYBQW-UHFFFAOYSA-N 254.333 3.512 30 40 CHEB N#Cc1cn(Cc2ccccc2F)c2ccccc12 555471 OSYLUNXPTOZRQS-UHFFFAOYSA-N 250.276 3.700 30 40 CHEB CCCCCCCCCCCC(C(=O)O)C(=O)O 1871089 WMRCTEPOPAZMMN-UHFFFAOYSA-N 258.358 3.693 30 40 CHEB CC(C)=CCC/C(C)=C/C=N/n1c(C)cc(C)c(C#N)c1=O 2809945 YJYWOHJALRTAEQ-GYGISDOKSA-N 297.402 3.863 30 40 CHEB Cc1cc(SCC#N)n2nc(C)c(-c3ccccc3)c2n1 4295331 IKRWSIONZWYJSC-UHFFFAOYSA-N 294.383 3.629 30 40 CHEB COc1ccc(C/C(C)=N/Nc2nc3ccccc3[nH]2)cc1 4864203 GQWCHTJGYBFIDS-UDWIEESQSA-N 294.358 3.602 30 40 CHEB C[C@]1(C(=O)O)CCC[C@]2(C)C3=CC(=O)CCC3=CC[C@@H]12 5004470 GGTHDIPRPUXPMX-OIISXLGYSA-N 274.360 3.503 30 40 CHEB N#C[C@@H](Cc1ccccc1CO)c1nc2ccccc2s1 9477660 JFWGLGVWAHRTAB-CQSZACIVSA-N 294.379 3.638 30 40 CHEB N#C[C@@H](NCc1ccccc1)c1ccc(Cl)cc1 20174201 XIWURKWOFJMTPC-OAHLLOKOSA-N 256.736 3.694 30 40 CHEB CC(C)(S)CNc1ncc(C(F)(F)F)cc1Cl 20365307 BZKGRLGOVMWZQS-UHFFFAOYSA-N 284.734 3.874 30 40 CHEB C[C@@H](c1ccc(F)cc1)[S@](=O)CCCC(C)(C)C#N 83079953 FMLVWECCVYWMTD-BUXKBTBVSA-N 281.396 3.965 30 40 CHEB CC(=O)O/N=C/c1ccc(-c2cccc(Cl)c2C)o1 85346685 MXMIVQFQBSUTKC-LZYBPNLTSA-N 277.707 3.805 30 40 CHEB CC[C@@H](C)C[C@](C)(O)C#Cc1cc(Cl)ccc1OC 95631515 AVMCXYGSEARUJA-MLGOLLRUSA-N 280.795 3.887 30 40 CHEB CCCCC[C@H]1CO[C@H](c2ccc(C#N)cc2)OC1 100020758 SSXIKUCDZOQOKB-FZNQNYSPSA-N 259.349 3.800 30 40 CHEB C/C(=C\C(=O)C(F)(F)F)Nc1ccc(Cl)cc1 100095011 ALVZUIICMNNRGC-VOTSOKGWSA-N 263.646 3.787 30 40 CHEB CCOc1cccc(/C=N/c2ccccc2OC)c1O 5273517 LKQISVVAEWXFIE-GZTJUZNOSA-N 271.316 3.550 30 40 CHEB Cc1cc(C)c(/C=N/Nc2ccc(C(=O)O)cc2)c(C)c1 5361478 ZBYDDCWGVOFUEC-VCHYOVAHSA-N 282.343 3.756 30 40 CHEB C1=C[C@@H]2/C(=N\Nc3nc4ccccc4s3)C[C@H]2C1 6566696 BTXSZCRXTAREAT-DNFJDVKOSA-N 255.346 3.660 30 40 CHEB O=C(/C=C/c1cccnc1)c1ccc(N2CCCCC2)cc1 7621320 KHOIRNGSJYIDQO-IZZDOVSWSA-N 292.382 3.968 30 40 CHEB Cc1cccc(N[C@@H](C)C(=O)Nc2sccc2C#N)c1C 28758463 DHHRUIYMTDSBFC-LBPRGKRZSA-N 299.399 3.676 30 40 CHEB O[C@@H]1[C@H]2CCC[C@@H]1[C@]13CCCC[C@@]1(O3)[C@@H]2c1ccccc1 102805806 DNEOQBWZOLXNQO-GRUVHVDGSA-N 284.399 3.643 30 40 CHEB Nc1ccc(Cl)cc1/N=C\c1ccccc1[N+](=O)[O-] 104115656 ROFBIXBQOXWYIU-PXNMLYILSA-N 275.695 3.581 30 40 CHEB C=C(C)CNC(=S)NC(c1ccccc1)c1ccccc1 6022345 XYIYMIQHHLLJGV-UHFFFAOYSA-N 296.439 3.816 30 40 CHEB C#CCOc1ccc2ccccc2c1Br 3204636 SZEDNMWTIBLPQH-UHFFFAOYSA-N 261.118 3.614 30 40 CHEB N#CCSc1ncc(-c2ccccc2)n1C1CC1 12629012 AKRIBNPJRLSQJL-UHFFFAOYSA-N 255.346 3.501 30 40 CHEB CCCCCCCCCN1CCC[C@@H](OC(=O)N(C)C)C1 104155336 ZNCYJFRQUZFOMH-MRXNPFEDSA-N 298.471 3.900 30 40 CHEB COc1ccc(C2(NCCCCC#N)CCCC2)cc1 71905276 WNNFXUWRFBCNTO-UHFFFAOYSA-N 272.392 3.748 30 40 CHEB COc1cccc(C(=O)/C=C/Nc2ccc(O)cc2C)c1 409093973 CBJVJDGZCVRVRH-CMDGGOBGSA-N 283.327 3.518 30 40 CHEB CC(C)Oc1ccccc1/C=N/Nc1ccccc1C(=O)O 36729159 KHFMMZVRXNXESX-WOJGMQOQSA-N 298.342 3.618 30 40 CHEB Cc1ccc(N/N=C2\C(=O)Nc3ccc(Cl)cc32)c(C)c1 223740933 FLLRNGJGJRXQBZ-UHFFFAOYSA-N 299.761 3.725 30 40 CHEB Clc1cc(Cl)cc(N/N=C/c2ccccn2)c1 6283669 QBFZFVPPBIDXFE-LZYBPNLTSA-N 266.131 3.834 30 40 CHEB CCOc1ccc(C(C)=O)cc1COc1ccccc1C#N 2647707 AAZDAEUNUMNNOS-UHFFFAOYSA-N 295.338 3.739 30 40 CHEB CCOc1ccc(C(=O)/C=C/c2ccc(C#N)cc2)cc1 8321625 TZGNEVUKOAPSFS-KPKJPENVSA-N 277.323 3.853 30 40 CHEB COc1ccc(F)cc1C(=O)/C=C/c1ccc(C#N)cc1 23609437 QUMATGUQKLBBGX-SOFGYWHQSA-N 281.286 3.602 30 40 CHEB Oc1ccccc1/C=N/CCc1ccc(Cl)cc1 57411826 NHZWJJBQEUGJJS-GZTJUZNOSA-N 259.736 3.707 30 40 CHEB N#Cc1ccc(NCCOc2ccc3ccccc3c2)nc1 12764814 HWZXUHNGGDKUMG-UHFFFAOYSA-N 289.338 3.597 30 40 CHEB O=C1C=C[C@H]2C(=C1)Oc1cc(O)ccc1[C@@H]2c1ccccc1 104972765 FXSRPTAPRMNVJN-HNAYVOBHSA-N 290.318 3.556 30 40 CHEB C=CC[C@@H](/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC 100366642 CACJCUPMUVMXLG-OYTDSNSBSA-N 290.403 3.693 30 40 CHEB Oc1ccc(/N=C/c2ccc(N3CCCC3)c(F)c2)cc1 409068971 VASCJBAITUTZQC-XDHOZWIPSA-N 284.334 3.882 30 40 CHEB CCc1nnc(/N=C(\O)CSCc2cccs2)s1 6791894 BIOGAMPWYJTWEM-UHFFFAOYSA-N 299.446 3.683 30 40 CHEB O=C1/C(=C/c2ccc(Cl)cc2)Cc2c(O)cccc21 96931911 HQPGYYFEXMQWST-DHZHZOJOSA-N 270.715 3.868 30 40 CHEB Cc1c(Cl)cccc1C#C[C@](C)(O)c1ccccc1 95631591 DJACSRIBLGXXIO-KRWDZBQOSA-N 270.759 3.908 30 40 CHEB O=[N+]([O-])c1cccc(/C=N/Nc2ccccc2Cl)c1 5163530 MXWHQBWJQRYVIX-OQLLNIDSSA-N 275.695 3.694 30 40 CHEB O=C(Nc1ccccc1)O/N=C/c1ccc(Cl)cc1 1500197 XUQPSJOXJFWZTE-MHWRWJLKSA-N 274.707 3.923 30 40 CHEB C=C(C)CNC(=S)NC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2 18081118 TXKQVYJNEXFXFK-JOHJCKIYSA-N 292.492 3.776 30 40 CHEB C=CCc1ccc(OC(=O)Cc2ccccc2)c(OC)c1 410080 JEEUACXJJPNYOL-UHFFFAOYSA-N 282.339 3.572 30 40 CHEB Cc1nc(C(=O)N(CCC#N)c2ccc(C)c(C)c2)cs1 71900166 LTSNCLGORUGLMM-UHFFFAOYSA-N 299.399 3.629 30 40 CHEB CC(=O)C(C(=O)c1ccc(C)cc1)=C1SCCCS1 47380 GBLHDBPMMKFVCI-UHFFFAOYSA-N 292.425 3.848 30 40 CHEB biogenic CC[C@@H]1S/C(=N\c2cccc(Cl)c2Cl)NC1=O 5468998 BWPQJCNEHOECPD-QMMMGPOBSA-N 289.187 3.623 30 40 CHEB C[C@@]1(C(=O)/C=C/c2ccccc2)O[C@H]1c1ccccc1 522868 BUFDWJZETKCZNJ-IZGBJUCLSA-N 264.324 3.799 30 40 CHEB O=C1C=C(NC2CCCC2)C[C@H](c2ccccc2)C1 267168 BZQNXHSOCBDSNX-AWEZNQCLSA-N 255.361 3.549 30 40 CHEB O=C(/C=C/c1ccccc1)/C=C/c1ccccc1O 1624890 FDFRSFSHWUDRTJ-DCIPZJNNSA-N 250.297 3.688 30 40 CHEB C[C@@H](C#N)c1ccc(N2Cc3ccccc3CC2=N)cc1 1797767 IYDTXRNOBGWNAF-ZDUSSCGKSA-N 275.355 3.854 30 40 CHEB CCc1ccc(Nc2nnc(S[C@@H](C)C#N)s2)cc1 3386685 MOEGFTSRFHYHME-VIFPVBQESA-N 290.417 3.848 30 40 CHEB C#Cc1cccc(NC(=O)NC2CCCCCC2)c1 43986285 ZPEGZUNWISFUGV-UHFFFAOYSA-N 256.349 3.512 30 40 CHEB FC1=C(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 95707811 ZFFLXJVVPHACEG-UHFFFAOYSA-N 262.046 3.692 30 40 CHEB in-vitro CCCCCCCC(=O)Oc1ccc2c(c1)OCO2 1663777 KUCFEHHWZWWUAM-UHFFFAOYSA-N 264.321 3.681 30 40 CHEB CCCC/N=C(\S)N(c1ccccc1)C(C)C 3272657 NDSGNOUXQLRRJA-UHFFFAOYSA-N 250.411 3.987 30 40 CHEB COC(=O)c1cccc(/N=C/c2cc(Cl)ccc2O)c1 22728554 KDVRGGZIWKFJLZ-RQZCQDPDSA-N 289.718 3.583 30 40 CHEB Cc1cccc(Nc2nnc(S[C@H](C)C#N)s2)c1C 3463357 LYMWFICUFJEJFA-SECBINFHSA-N 290.417 3.903 30 40 CHEB C=CCN(C(=O)CCC(C)C)c1nc2c(s1)CCCC2 6587976 FQLLJFYFTOARHO-UHFFFAOYSA-N 292.448 3.977 30 40 CHEB CSC(=NC#N)SCOc1nc2ccccc2s1 255969402 DKLIWCZHITVSKT-UHFFFAOYSA-N 295.414 3.566 30 40 CHEB N#C[C@@H](C(=O)c1ccccn1)c1c(Cl)cccc1Cl 575442721 NFQDHUSSCZVGOS-SECBINFHSA-N 291.137 3.878 30 40 CHEB Cc1ccc(N/N=C(/C#N)C(=O)c2ccc(Cl)cc2)cc1 353289 HATIVMPEIAFSQF-HKWRFOASSA-N 297.745 3.823 30 40 CHEB O/N=C/c1cccc(OCc2ccc(Cl)cc2)c1 103857831 OEBBNAPSLHRVLQ-CXUHLZMHSA-N 261.708 3.727 30 40 CHEB CCc1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1 5125478 GHVWZONDWWXLCN-MHWRWJLKSA-N 270.288 3.613 30 40 CHEB O=C1C(c2ccnc3ccccc23)=C(O)c2ccccc21 13124108 OTBKGFWRIQFFOD-UHFFFAOYSA-N 273.291 3.857 30 40 CHEB CCCCC[C@](C)(O)C#C[C@](C)(O)CCCCC 17300725 FNYZVVKXIJDMPU-IYBDPMFKSA-N 254.414 3.652 30 40 CHEB C=C(C)C(=O)Oc1ccc(/N=N/c2ccccc2)ccc1=O 18044359 SWAJMNNRRFKLMQ-VHEBQXMUSA-N 294.310 3.944 30 40 CHEB CC(=O)/C(=C/c1cccc(F)c1)C(=O)c1ccccc1 5601734 QPPNTDVFLSMJGN-WJDWOHSUSA-N 268.287 3.681 30 40 CHEB N#Cc1cccc(/C=C/C(=O)c2ccccc2-n2cccn2)c1 40146036 ZFLNVIKVRLWNMF-MDZDMXLPSA-N 299.333 3.640 30 40 CHEB COc1ccccc1[C@H](C)N(C)Cc1ccc(C#N)cc1 26332615 ZBDOCGIRHOCLNG-AWEZNQCLSA-N 280.371 3.760 30 40 CHEB C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C 118913164 ICTXHFFSOAJUMG-SLHNCBLASA-N 298.426 3.637 30 40 CHEB world N#Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1 2632671 VVAAVKBIVMHRIY-UHFFFAOYSA-N 272.307 3.964 30 40 CHEB CC(C)c1nc(C#N)c(N/N=C/C=C/c2ccccc2)o1 6307599 ZYXPDZCAJQKANO-XICJKMHVSA-N 280.331 3.781 30 40 CHEB C[C@H]1C[C@@H](C)CN(c2oc(-c3ccccc3)nc2C#N)C1 16742340 REUGFHORPBNCOT-BETUJISGSA-N 281.359 3.696 30 40 CHEB C=CCNc1nc(-c2ccc(N3CCCC3=O)cc2)cs1 8296819 FLANBTPILPUEFA-UHFFFAOYSA-N 299.399 3.535 30 40 CHEB CCCC[C@@H](CC)[C@@H](O)C#Cc1ccc(OC)c(OC)c1 95631934 JGVZPQDYEYYXHY-CVEARBPZSA-N 290.403 3.633 30 40 CHEB CCCCCCC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 256072146 HAPHKPXFYXPWDK-UHFFFAOYSA-N 294.311 3.871 30 40 CHEB Clc1cc(Cl)cc(C#CCO[C@H]2CCCCO2)c1 95632928 RAMQALUOOGMKIV-AWEZNQCLSA-N 285.170 3.888 30 40 CHEB N#CCc1ccc(NCc2ccc(OC(F)F)cc2)cc1 37071258 PWLMTUDRNKQAGF-UHFFFAOYSA-N 288.297 3.966 30 40 CHEB CCN(CC)C(C)(C)C(=O)/C=C/c1ccc(C)cc1 1607744 JFSIYPAYJMPDDN-OUKQBFOZSA-N 259.393 3.698 30 40 CHEB Cc1c(/C=C\C(=O)/C=C\N(C)C)sc2ccccc12 100286583 RZLJCDJVWAVLCF-XESWYYRISA-N 271.385 3.867 30 40 CHEB Cc1nc(C)c(C(=O)/C=C/c2cccs2)cc1C#N 4276656 OHWPKKPGKFOKDZ-AATRIKPKSA-N 268.341 3.528 30 40 CHEB Cc1coc(C)c1C(=O)/C=C/c1cccc([N+](=O)[O-])c1 4079361 YVSASPPFZSJUGY-VOTSOKGWSA-N 271.272 3.701 30 40 CHEB CS/C(=C\C(=O)c1ccco1)[C@@H](C)C(=O)c1ccco1 344286 CGSPMRHKGSMVIM-AHEVQNHNSA-N 290.340 3.821 30 40 CHEB CC(=O)Nc1ccc(/N=C/c2sccc2C)cc1 62458 BZKMDBBNCJNZLT-OQLLNIDSSA-N 258.346 3.766 30 40 CHEB O=[N+]([O-])c1ccc(/C=C/C=N/c2ccccc2O)cc1 1883957 HYFJDUBKWVILOC-RHHLNSGZSA-N 268.272 3.716 30 40 CHEB Cc1nn(C)c(Cl)c1/C=C/C(=O)c1ccc(Cl)cc1 4284973 QISCNMDKTGQCFI-BQYQJAHWSA-N 295.169 3.931 30 40 CHEB O=C(/C=C\c1ccc(Br)cc1)c1cccnc1 4566999 QJKIFNQGWYHMFT-YVMONPNESA-N 288.144 3.740 30 40 CHEB C/C(=N\Nc1nnc(Cl)c2ccccc12)c1cccnc1 4772866 NTYDXVMONNGYDK-VCHYOVAHSA-N 297.749 3.514 30 40 CHEB O=C1/C(=C/c2ccccc2[N+](=O)[O-])CCc2ccccc21 5105041 SWEJFWNQBMCNKA-SDNWHVSQSA-N 279.295 3.807 30 40 CHEB C/C(=N\Nc1ccc(F)cc1F)c1ccc(F)cc1 5162251 QDXGUGCGQNEGII-GIJQJNRQSA-N 264.250 3.940 30 40 CHEB Cc1cc(C)cc(N[C@H](C)C(=O)Nc2ccccc2C#N)c1 7240105 CPESIFPMGJXWSE-CQSZACIVSA-N 293.370 3.614 30 40 CHEB C=CCNC(=O)c1ccc(-c2ccc(C)c(Cl)c2)o1 8020143 AZXYUNXROOVNSA-UHFFFAOYSA-N 275.735 3.824 30 40 CHEB C=CCN(CC=C)Cc1c(C)nc2ccc(F)cc2c1O 8717111 HUWRELOAHAVHNQ-UHFFFAOYSA-N 286.350 3.562 30 40 CHEB N#Cc1c(F)cccc1N1CCC(c2ccc(O)cc2)CC1 72073020 SEMRGJAYQVDSJW-UHFFFAOYSA-N 296.345 3.787 30 40 CHEB C#CC[C@@H](OC(=O)CCc1ccsc1)C(C)(C)C 95942828 ZFKATAOUUKZLHT-CYBMUJFWSA-N 264.390 3.662 30 40 CHEB C=CCOc1c(Cl)cc(C(C)(C)C)cc1C(=O)O 225283384 CFDJBHLKZBAEKA-UHFFFAOYSA-N 268.740 3.901 30 40 CHEB Cc1cccc(NCc2c(C#N)c3ccccc3n2C)c1 552940 UJXCFPRXPUTWOC-UHFFFAOYSA-N 275.355 3.971 30 40 CHEB C/C(NCCC1=CCCCC1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 3984751 SKTIPNHCNOKTSS-QYPACOJMSA-N 273.420 3.986 30 40 CHEB biogenic N#Cc1ccc(OCC(=O)c2ccc3c(c2)CCCC3)cc1 5868208 WQEQTRJUSAJBGU-UHFFFAOYSA-N 291.350 3.699 30 40 CHEB Cc1sc2ncnc(SCCCC#N)c2c1C 10218895 BWSKJZFYJOELTD-UHFFFAOYSA-N 263.391 3.704 30 40 CHEB N#Cc1cccnc1NCc1ccc(Cl)cc1Cl 24106619 BEOXHHYUVSBTPA-UHFFFAOYSA-N 278.142 3.872 30 40 CHEB O=C1/C(=C/c2ccc(Cl)c(Cl)c2)N2CCC1CC2 33289553 BBPIJAHKBWZYBU-JYRVWZFOSA-N 282.170 3.629 30 40 CHEB Brc1ccc(/C=N/c2ccccn2)cc1 100056070 HOLYWUDKEDAGBK-OQLLNIDSSA-N 261.122 3.595 30 40 CHEB CCC[C@@H](/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC 100366692 KOEGLWOALZQQBJ-OYTDSNSBSA-N 292.419 3.917 30 40 CHEB O=C1C=C(Nc2cccc(O)c2)C[C@H](c2ccccc2)C1 408751387 KMYVBOXURKZHMB-AWEZNQCLSA-N 279.339 3.835 30 40 CHEB CCOC(=O)[C@H](C#N)[C@@](C)(c1ccccc1)c1cccs1 532590 QBFZSHHTOKKTFK-WMLDXEAASA-N 299.395 3.757 30 40 CHEB Cc1nc2c(c(-c3ccco3)c1C#N)C(=O)c1ccccc1-2 1390322 TTXAEIKXGRCLKC-UHFFFAOYSA-N 286.290 3.733 30 40 CHEB CCOC(=O)c1sc(-n2c(C)ccc2C)c(C#N)c1C 2890599 ACYFWZBLIUXUNL-UHFFFAOYSA-N 288.372 3.512 30 40 CHEB COc1cccc(/C=N/c2ccc(F)cc2C)c1O 5289738 RZLASFGZWCBIPK-RQZCQDPDSA-N 259.280 3.599 30 40 CHEB C/C(=N\NC(=S)Nc1ccccc1)c1ccc(C)cc1 5798793 FHDLPXDKZMUOJN-QGOAFFKASA-N 283.400 3.706 30 40 CHEB CN(Cc1ccc(Cl)s1)C(=O)c1ccc(C#N)cc1 7979699 QEHDBJRXKAILTD-UHFFFAOYSA-N 290.775 3.545 30 40 CHEB C=CCNC(=O)[C@@H]1CC=CC[C@@H]1c1nc2ccccc2s1 12754179 RSLUNRWQJKDGEN-OLZOCXBDSA-N 298.411 3.648 30 40 CHEB N#Cc1ccc(CN(Cc2ccco2)Cc2ccco2)cc1 13013074 QOSGOUMGAIXUOS-UHFFFAOYSA-N 292.338 3.947 30 40 CHEB C=CCN(CC=C)Cc1cn[nH]c1-c1ccc(C)c(C)c1 19722615 NQHDJSGGUTUKMD-UHFFFAOYSA-N 281.403 3.868 30 40 CHEB CC(C)(CCC#N)CN[C@H]1CCOc2ccc(F)cc21 189584213 JJOFEWQMKJDPIQ-AWEZNQCLSA-N 276.355 3.569 30 40 CHEB C=CCN(C)C(=O)Nc1cc(-c2ccco2)ccc1F 225422408 SNZRFIVKEROTPY-UHFFFAOYSA-N 274.295 3.735 30 40 CHEB C=C1N(CCc2ccccc2)C(=O)OC12CCCCC2 49436 ODMINBZWMGSCQC-UHFFFAOYSA-N 271.360 3.898 30 40 CHEB CSc1nc(O)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1 7995210 PGBIDGBOMNRAIF-UHFFFAOYSA-N 299.399 3.740 30 40 CHEB C=CCOc1ccc(CN[C@H](C)CC)cc1OCC 8325981 QAVIAMMDAKSLGU-CYBMUJFWSA-N 263.381 3.538 30 40 CHEB COc1ccccc1N/C(C)=C1\C(=O)C[C@@H]2[C@H]1C2(C)C 12661643 UZOQDLREUIMSED-OHLSAQJJSA-N 271.360 3.626 30 40 CHEB biogenic O=C(/C=C/c1ccco1)c1cccc(Br)c1 71977120 WEPGKNSOCOJUSF-VOTSOKGWSA-N 277.117 3.938 30 40 CHEB CCCCCCCCCCCCN1CNC(=S)NC1 78327629 TYYWCVCFXRCUIP-UHFFFAOYSA-N 285.501 3.602 30 40 CHEB CCCN1c2cc(OC)c(C#N)cc2C(C)=CC1(C)C 223793076 GNOWBHAVHSTZLR-UHFFFAOYSA-N 270.376 3.979 30 40 CHEB Cc1ccc(Cl)c(C(=O)NC2=CC(=O)CC(C)(C)C2)c1 38107 CQEUSJPDDCCZOR-UHFFFAOYSA-N 291.778 3.651 30 40 CHEB O=C(O)c1ccc(/N=C/c2ccc3ccccc3n2)cc1 2339796 WOZWUWZYIHTHAX-WOJGMQOQSA-N 276.295 3.684 30 40 CHEB N#Cc1ccsc1NC(=O)c1ccc(Cl)s1 2692472 ZKRZROGTJMCOPC-UHFFFAOYSA-N 268.750 3.587 30 40 CHEB COc1ccc2c(c1)C(=O)C[C@H]1[C@]2(C)CCC[C@@]1(C)C#N 4403844 OGYLAELZNRMFJC-FGTMMUONSA-N 283.371 3.869 30 40 CHEB N#Cc1cc([N+](=O)[O-])ccc1N[C@H]1CCCc2ccccc21 4905879 YXPQYTDGBDYSRO-KRWDZBQOSA-N 293.326 3.956 30 40 CHEB Cc1cc(N/N=C/c2ccccc2)nc2ccccc12 5394274 GXSYOYXKDGOZPX-LDADJPATSA-N 261.328 3.989 30 40 CHEB COc1ccc(-n2cc(-c3ccccc3)c(C#N)c2N)cc1 5586659 OGTJFIPAHTVRGZ-UHFFFAOYSA-N 289.338 3.607 30 40 CHEB N#Cc1cccc(OCC(=O)C23CC4CC(CC(C4)C2)C3)c1 6400891 GASIFKKSACSXFS-UHFFFAOYSA-N 295.382 3.723 30 40 CHEB C=CCn1cnnc1SCc1c(F)cccc1Cl 8403814 VMAAFFJZUKEJLE-UHFFFAOYSA-N 283.759 3.549 30 40 CHEB N#Cc1ccc(SC[C@H](O)CC(F)(F)F)c(Cl)c1 189394239 OOCIVEYJAIPYFG-MRVPVSSYSA-N 295.713 3.617 30 40 CHEB Cc1nn(-c2ccccc2)c(C)c1/N=C/c1ccccc1O 408973805 BVAZWUOBSBNRCH-XDHOZWIPSA-N 291.354 3.945 30 40 CHEB N#CCOc1ccccc1-c1nc2ccccc2s1 409190132 LDBHVWUIICLILG-UHFFFAOYSA-N 266.325 3.866 30 40 CHEB COc1ccc(C2=NO[C@@](C)([C@H]3CC=C(C)C(=O)C3)C2)cc1 12416793 NVVAGVNIVYUIOB-KBXCAEBGSA-N 299.370 3.504 30 40 CHEB CC1(C)CC(=O)C=C(/C=C/Nc2ccc([N+](=O)[O-])cc2)C1 100098517 YLKKSOCYKNGOHD-BQYQJAHWSA-N 286.331 3.836 30 40 CHEB Cc1cc(C)c(NC(=O)c2ccc(C#N)cc2)c(C)c1 6151953 IWEVYJQMLRVXBV-UHFFFAOYSA-N 264.328 3.736 30 40 CHEB CCOc1cc(Cl)ccc1NC(=O)C1(C#N)CCCC1 89990940 NNFURSVAVQCEBE-UHFFFAOYSA-N 292.766 3.761 30 40 CHEB C=C(Br)[C@@](F)(OC(F)(F)F)C(F)(F)F 2530672 OEIBKUOPGVLTNS-GSVOUGTGSA-N 290.960 3.660 30 40 CHEB biogenic COc1cc(/C=N/c2ccccc2)cc(Cl)c1O 571105 BNKPNWNFRHPECP-CXUHLZMHSA-N 261.708 3.805 30 40 CHEB N#Cc1ccc(-c2cn3cc(C(F)(F)F)ccc3n2)cc1 13219809 CSUCNTLGYALDRM-UHFFFAOYSA-N 287.244 3.892 30 40 CHEB COc1ccc(-n2cc(C#N)c3c(C)cc(C)nc32)cc1 13283857 WGFNBQKYVGVQGF-UHFFFAOYSA-N 277.327 3.523 30 40 CHEB CCCCCCCCN1CCC[C@H](OC(=O)N(C)C)C1 1731649 NHEVZFMLIVBNSM-HNNXBMFYSA-N 284.444 3.510 30 40 CHEB CC(C)(C)c1cc(-c2ccco2)c(C#N)c(S)n1 348501 YNAGIJXGWFTSGV-UHFFFAOYSA-N 258.346 3.799 30 40 CHEB CN1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 20223423 GHSYIDDDJZZVKM-KLCVKJMQSA-N 289.378 3.668 30 40 CHEB Cc1sc(NC(=O)c2ccc(F)cc2)c(C#N)c1C 51690 PHRZKGACMWKEOB-UHFFFAOYSA-N 274.320 3.628 30 40 CHEB O=C(/C=C/c1cccc(Br)c1)c1cccnc1 5128259 GXBQTTZJGBMRNZ-VOTSOKGWSA-N 288.144 3.740 30 40 CHEB COc1cc(/C=C/C(=O)c2ccc(F)c(F)c2)ccc1O 7712430 YVIVMDLWUCANJH-QHHAFSJGSA-N 290.265 3.575 30 40 CHEB Clc1cc2c(cc1/C=N/Nc1ccccc1)OCO2 8381378 CAKYHNPELFXMRN-LZYBPNLTSA-N 274.707 3.515 30 40 CHEB O=C(O/N=C/c1cccnc1)c1ccc(Cl)cc1Cl 12374784 ULBYFWMYAVQVJP-CAOOACKPSA-N 295.125 3.579 30 40 CHEB CN(/N=N/c1ccc(C#N)cc1)c1ccc(C#N)cc1 16952786 NFYHIJCNICKVFV-VHEBQXMUSA-N 261.288 3.565 30 40 CHEB CC(/C=C/c1ccc(O)cc1)=N/Nc1ccccc1 17303294 ULOARKXXWIYQHW-CLAZAQNWSA-N 252.317 3.893 30 40 CHEB CCCc1nc(N)c(C#N)c(-c2ccccc2OC)c1CC 19855568 YQCWSPFYLARXNQ-UHFFFAOYSA-N 295.386 3.726 30 40 CHEB O=C1/C(=C/c2ccc([N+](=O)[O-])o2)Sc2ccccc21 22033245 RRVYVDIGDWIJML-XFFZJAGNSA-N 273.269 3.517 30 40 CHEB Cc1ccc(NCc2ccc(C#N)cc2)c(CN(C)C)c1 95429106 BLDDVQMXEMRXLD-UHFFFAOYSA-N 279.387 3.540 30 40 CHEB C=CCNC(=O)/C(=C/c1ccc(OC)cc1)c1cccs1 96991334 JQMIRNSPGDPFHP-NTCAYCPXSA-N 299.395 3.600 30 40 CHEB Cn1c(/N=C/c2cc(Cl)ccc2O)nc2ccccc21 100702100 KPUBDHDVEHKRHA-RQZCQDPDSA-N 285.734 3.683 30 40 CHEB C=CCOC(=O)c1ccc(OCc2ccc(F)cc2)cc1 216798493 MKQAWMXVLCMRIR-UHFFFAOYSA-N 286.302 3.748 30 40 CHEB Cc1cc(/C=N/c2cc(C(=O)O)ccc2Cl)c(C)n1C 408784434 REODZJVLIMKWHI-CAOOACKPSA-N 290.750 3.744 30 40 CHEB C=C(C)COc1cccc(C(=O)Nc2ccccc2OC)c1 8570585 GEMUDRSRJUBBNM-UHFFFAOYSA-N 297.354 3.902 30 40 CHEB CC(=O)Nc1c(C#N)c(C)cn1-c1c(C)cc(C)cc1C 39083179 PPOCZJRNUHOZQC-UHFFFAOYSA-N 281.359 3.541 30 40 CHEB C[C@@H](C1CC1)N(CCC#N)C(=O)c1ccc(F)cc1Cl 69520555 NDBUUFRMBLHJRA-JTQLQIEISA-N 294.757 3.633 30 40 CHEB C=CCNC(=O)[C@H](C)SCc1cccc2ccccc12 69921488 DPLMSILROZMLTE-ZDUSSCGKSA-N 285.412 3.764 30 40 CHEB O/N=C1\c2ccccc2-c2ccc(Br)cc21 101851328 ZGQUHZBHDADNOW-FYWRMAATSA-N 274.117 3.656 30 40 CHEB C=CCCC(=O)c1ccc(Br)cc1C 168418470 VQSZGUFSSQKIAZ-UHFFFAOYSA-N 253.139 3.906 30 40 CHEB CC(C)/N=C1\S/C(=C/c2ccccc2)C(=O)N1C(C)C 409208666 DKLPWSVXFMPACT-CRPPYINASA-N 288.416 3.776 30 40 CHEB Cc1cc(C)c(C#N)c(Nc2cccc(Cl)c2)n1 198386 FZDCLHNDWSJPSN-UHFFFAOYSA-N 257.724 3.967 30 40 CHEB CCCCCCCC(=O)NCCc1ccc(OC)cc1 2746965 WJGBPXIJSXYGPM-UHFFFAOYSA-N 277.408 3.714 30 40 CHEB COC1=C(C(=O)/C=C/c2ccccc2)C(=O)CC(C)(C)C1 3071548 XBOOKTOHHVXTMT-MDZDMXLPSA-N 284.355 3.559 30 40 CHEB CC1=NN([C@@H](C#N)c2ccoc2)[C@H](c2ccccc2)C1 4725053 UCVAGGFEGLDZNG-HOTGVXAUSA-N 265.316 3.667 30 40 CHEB Cc1cccc(/N=C/c2nc(-c3ccccc3)oc2O)n1 6256775 JAEREADTYZJQKD-LICLKQGHSA-N 279.299 3.501 30 40 CHEB CCOc1ccc(/C=N/N=C\c2ccco2)cc1OCC 8637360 SAFRAPJUWWVAIR-HMQSQOOHSA-N 286.331 3.530 30 40 CHEB C/C(=N\OCc1ccccc1)c1nc2ccccc2n1C 10841689 AUZGIVBXNLXASH-CPNJWEJPSA-N 279.343 3.514 30 40 CHEB C/C(=N\N=C(/S)Nc1ccccc1)c1ccc(F)cc1 11990345 GZXQUFHSMPWIDJ-WOJGMQOQSA-N 287.363 3.948 30 40 CHEB C=CCNC(=O)c1ccc(COc2ccccc2CC=C)o1 28235890 QAQPWLPPOOIIHZ-UHFFFAOYSA-N 297.354 3.503 30 40 CHEB O=C1Nc2ccccc2/C1=C\C(=O)c1cc2ccccc2o1 32012487 DWYVKAMJILQLBI-JLHYYAGUSA-N 289.290 3.651 30 40 CHEB C=C(C)C[C@@H]1CC=C(Br)[C@@H](CC(=C)C)N1 58824000 UDDMDHHEBSHOCE-WCQYABFASA-N 270.214 3.928 30 40 CHEB Cc1ccc(C)c(/N=C\c2ccc(O)c([N+](=O)[O-])c2)c1 408905225 VKXSYULIURSUNO-SXGWCWSVSA-N 270.288 3.668 30 40 CHEB Cc1ccc(C)c(/N=C\c2ccc(N3CCOCC3)cc2)c1 409104772 IAZQWCUYMKRHOI-ZHZULCJRSA-N 294.398 3.891 30 40 CHEB C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(O)cc1C 409341678 DWSWLKNXELUDQQ-PKNBQFBNSA-N 271.316 3.801 30 40 CHEB CCC(CC)=NNc1ncnc2sc(C)c(C)c12 8284624 BZULGKYQRGOHOO-UHFFFAOYSA-N 262.382 3.896 30 40 CHEB CN(C)c1ccc(/C=C\C=N\N=C/c2ccccc2O)cc1 8627683 WNHBKZGOPMDTJB-WHYALWOVSA-N 293.370 3.576 30 40 CHEB O=C(/C=C/c1ccccc1F)c1cc(F)ccc1O 4279014 BKQXXTLXYQNJIO-FNORWQNLSA-N 260.239 3.567 30 40 CHEB C[C@@H](NC(=O)/C=C/c1ccc(C#N)cc1)c1cccs1 9836341 QAQHBFCXFMJSMR-IDVQTMNDSA-N 282.368 3.510 30 40 CHEB O=C(/C=C/c1cccc2nccnc12)c1ccc(F)cc1 72314700 ZQKYHVIIRALBCO-RMKNXTFCSA-N 278.286 3.665 30 40 CHEB C=CCNc1ccc(C(=O)NC2CCCCC2)cc1C 75103422 GMXJVHQKUWIZTP-UHFFFAOYSA-N 272.392 3.655 30 40 CHEB CCCn1c(C#N)cc(N)c1Oc1cccc(Cl)c1 225881556 NICVDBGDSBHLOQ-UHFFFAOYSA-N 275.739 3.798 30 40 CHEB CC(C)(C)[C@H](C#N)NC(=O)c1cc2cc(F)ccc2s1 85431963 QKYZAIVDXOQACM-ZDUSSCGKSA-N 290.363 3.708 30 40 CHEB C#C[C@]1(O)CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]21C 968304 BFPYWIDHMRZLRN-OMZCGLGVSA-N 296.410 3.613 30 40 CHEB Clc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1 18068022 CEHKWASWXYORLW-LZYBPNLTSA-N 259.692 3.819 30 40 CHEB O/N=C1\CCC=CCC[C@H]1N1CC[C@@H]2CCCC[C@@H]2C1 18158961 UJVSNQMAKPILBN-ARWWUYSLSA-N 276.424 3.828 30 40 CHEB CCCCCCc1cc(/C(CC)=N\O)c(O)cc1O 5418466 PHEXMQSLWYWNRM-SSZFMOIBSA-N 265.353 3.809 30 40 CHEB COc1cc(C(=O)/C=C/c2ccccc2)cc(OC)c1OC 5248719 HJRVQVGPAQZDPJ-MDZDMXLPSA-N 298.338 3.609 30 40 CHEB O=[N+]([O-])c1ccc(/N=C\c2ccc(Br)o2)cc1 101242462 NHLLCDZPGMCDQM-QPEQYQDCSA-N 295.092 3.701 30 40 CHEB COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@@]2(C)/C(=N/N)CC[C@@H]12 33959403 SOXXAISJFSZAOS-XPZPPVPWSA-N 298.430 3.866 30 40 CHEB C[C@H](Nc1cccc(CN(C)C)c1)c1cccc(C#N)c1 37283140 FNXPDULVGCLPDN-AWEZNQCLSA-N 279.387 3.793 30 40 CHEB C=CCN(Cc1ccc(C(F)(F)F)cc1)C1CC1 45006500 VUNDNCLDQOFSLW-UHFFFAOYSA-N 255.283 3.856 30 40 CHEB Cc1cccc(OCC(=O)n2cc(C#N)c3ccccc32)c1 49888550 CRPZMYUIVIPVSU-UHFFFAOYSA-N 290.322 3.541 30 40 CHEB CC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 100499706 VWTBFPMOWRXGBE-UHFFFAOYSA-N 296.079 3.905 30 40 CHEB CC(=O)C/C(C)=N/c1ccc(Br)cc1 101161138 OSCDWHURFKVUBW-MDWZMJQESA-N 254.127 3.521 30 40 CHEB C[C@@H]1CCc2nc(N/N=C\c3ccccc3F)sc2C1 4749564 BZEZZWOJWYPLFO-LGQZLYSRSA-N 289.379 3.853 30 40 CHEB Cc1sc2ncnc(N/N=C/c3cccs3)c2c1C 4866177 ASKASIPSPQHLCS-OMCISZLKSA-N 288.401 3.816 30 40 CHEB N#Cc1c(/N=C/NCc2ccccc2)sc2c1CCCC2 5773294 RQZAGTNGXXTHKP-UHFFFAOYSA-N 295.411 3.948 30 40 CHEB O=C(/C=C/c1ccccc1F)c1ccc([N+](=O)[O-])cc1 5811402 WYZNBSVYZOTWGY-JXMROGBWSA-N 271.247 3.630 30 40 CHEB CC(=N\O)/C(=N/O)c1ccc(C2CCCCC2)cc1 6360564 ZKOIHRDWJRZYAR-DDNNWOMUSA-N 260.337 3.763 30 40 CHEB CCOc1cc(/C=N/c2ccc(OC)cc2)ccc1OC 6960440 ZQIMYOHKSKQNSR-LDADJPATSA-N 285.343 3.853 30 40 CHEB COc1ccc2nc(SCc3ccccc3C#N)[nH]c2c1 8131836 RZVWDGHFZPYRHY-UHFFFAOYSA-N 295.367 3.735 30 40 CHEB Cc1ccc(C)c(N[C@@H](C)C(=O)Nc2sccc2C#N)c1 28758212 QCEBKTMJMXGGTJ-LBPRGKRZSA-N 299.399 3.676 30 40 CHEB Cc1nc2ccccc2nc1N[C@H](C)c1ccc(C#N)cc1 42099775 FLSALDYICFVAKU-GFCCVEGCSA-N 288.354 3.983 30 40 CHEB CCCCC[C@@H](O)C#Cc1cccc(Cl)c1C 95631579 ODPWFRGKQGOUJA-CQSZACIVSA-N 250.769 3.941 30 40 CHEB CC(C)(C)OC(=O)n1ccc2cccc(C3(C#N)CC3)c21 575629266 OCBOPDJCMDEXSV-UHFFFAOYSA-N 282.343 3.980 30 40 CHEB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)C=C[C@]34C)[C@@H]1CCC2=O 6500170 WJIQCDPCDVWDDE-QJISAEMRSA-N 286.415 3.943 30 40 CHEB in-vitro Clc1ccc(N/N=C/c2ccncc2)cc1Cl 5163105 WJFNMDDZICPGQN-LZYBPNLTSA-N 266.131 3.834 30 40 CHEB COc1ccc(C/N=C\c2ccc(N3CCCC3)cc2)cc1 408962541 YZQMCKUBAANVEB-ZHZULCJRSA-N 294.398 3.915 30 40 CHEB Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2C#N)c(C)c1 5476005 RVBPVUMAQKCJKO-CQSZACIVSA-N 294.354 3.581 30 40 CHEB C=C1OC(C2CCCCC2)=C(C(=O)OCC)[C@H]1C 5648032 ITKCPHYITSVCND-JTQLQIEISA-N 250.338 3.564 30 40 CHEB Oc1ccc2ccccc2c1/C=N/Cc1cccnc1 13468487 KEJZYIVPICKCDD-XDHOZWIPSA-N 262.312 3.560 30 40 CHEB C=CCn1c(SCCC)nc2c([nH]c3ccccc32)c1=O 5106730 OPPDMKXXAREBMI-UHFFFAOYSA-N 299.399 3.566 30 40 CHEB COc1ccc(/C=N/C(=O)OC2CCCCC2)c(OC)c1 2511004 FYKITSRINXRQLT-GZTJUZNOSA-N 291.347 3.592 30 40 CHEB N#Cc1ccsc1NC(=O)c1ccc2c(c1)CCCC2 2692887 BMMIUNGWKPAVMB-UHFFFAOYSA-N 282.368 3.751 30 40 CHEB Cc1ccc(C(=O)CSc2nc(C)ccc2C#N)c(C)c1 3176783 ZJXUCVGJJYACHF-UHFFFAOYSA-N 296.395 3.854 30 40 CHEB CC(=O)Nc1ccc2c(c1)[C@@H](S)c1ccccc1-2 5419891 UETZZJGFXNDIKH-HNNXBMFYSA-N 255.342 3.645 30 40 CHEB COc1cc(C#N)ccc1OCc1c(F)cccc1Cl 7470567 NNAIOEVSRXLOST-UHFFFAOYSA-N 291.709 3.938 30 40 CHEB N#Cc1cccnc1N1CCC[C@@H]1c1ccc(Cl)cc1 32779307 QIITUNPKLJUYBD-OAHLLOKOSA-N 283.762 3.948 30 40 CHEB Cc1oc2cc(C#N)c(C#N)cc2c1[C@@H](O)c1cccs1 66087647 OAAVAXZITWGYMD-INIZCTEOSA-N 294.335 3.628 30 40 CHEB C=C(C)CN(c1cnn(C)c1)[C@H](C)c1cccc(OC)c1 75094048 YAZKJWLRZYLLNR-CQSZACIVSA-N 285.391 3.572 30 40 CHEB N#Cc1ccc(CN[C@H](Cc2ccccc2)C2CC2)c(F)c1 95421988 JXRWAKCZQVNKGP-LJQANCHMSA-N 294.373 3.808 30 40 CHEB CCCCCCCCCCCCNC(=S)NN(C)C 100980398 GGAWDNDRIAJHFN-UHFFFAOYSA-N 287.517 3.848 30 40 CHEB COc1cc(/N=C/c2ccc(O)cc2)c2ncccc2c1 104118180 OIHCRKPXGGFGEI-YBFXNURJSA-N 278.311 3.700 30 40 CHEB Cc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)cc1 50372 DYBMSMVTKGRERX-UHFFFAOYSA-N 296.395 3.854 30 40 CHEB O=C(Nc1ccc(Cl)c(Cl)c1)ON1CCCCC1 1568655 VIIHOKMIKCSAMZ-UHFFFAOYSA-N 289.162 3.943 30 40 CHEB Cc1sc2ncnc(OCc3ccc(C#N)cc3)c2c1C 2644614 YCCPMJJSFFIANT-UHFFFAOYSA-N 295.367 3.759 30 40 CHEB Brc1ccc(N/N=C/c2ccccc2)cc1 5278534 GJOWEMFPPKFGAH-XNTDXEJSSA-N 275.149 3.895 30 40 CHEB C[C@@H](C#N)Sc1nc(C2CC2)nc2ccccc12 10942391 PMQYHMRFGSFYAW-VIFPVBQESA-N 255.346 3.511 30 40 CHEB Cc1ccc(NC(=O)C2(C#N)CCCC2)c(Cl)c1 20962402 GKMSSVREGJFIMY-UHFFFAOYSA-N 262.740 3.671 30 40 CHEB Cc1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1C 59426281 FCNFSLKMSYEPJT-CXUHLZMHSA-N 270.288 3.668 30 40 CHEB Cc1nc2ccccc2nc1SCCCSCC#N 75076169 RWDQJFTWCWIZNK-UHFFFAOYSA-N 289.429 3.677 30 40 CHEB N#CC1(c2ccc(Br)cc2F)CCCC1 75933859 NTVAAFIXXWDVTK-UHFFFAOYSA-N 268.129 3.924 30 40 CHEB CC(=O)/C=C(\C)Nc1cccc(C(=O)c2ccccc2)c1 90450626 SYEUOMQFIJBEOY-ACCUITESSA-N 279.339 3.822 30 40 CHEB CC(C)(C)Oc1ccc(C#CCO[C@@H]2CCCCO2)cc1 95631455 QXYWJSOWLZOKRX-QGZVFWFLSA-N 288.387 3.759 30 40 CHEB CC(=O)c1cccc(/N=C/c2ccc(N(C)C)cc2)c1 100496634 HLQKQXMBUQLIRJ-LDADJPATSA-N 266.344 3.706 30 40 CHEB CCCCCCCOc1ccc(C(=O)NCC)cc1 100969254 HNRQVRHVKWMVFW-UHFFFAOYSA-N 263.381 3.786 30 40 CHEB CC(/C=[N+](\[O-])C(C)(C)C)=C(O)\C=C\c1ccccc1 25557800 LTKHLMHBSOZTQU-ZOOKACCTSA-N 259.349 3.911 30 40 CHEB COc1ccc(C(=O)/C=C/c2ccccc2Cl)c(O)c1 4279052 ODHIKTBXCYVAFQ-RMKNXTFCSA-N 288.730 3.950 30 40 CHEB Cc1c(-c2ccc(F)cc2)nc(N)c(C#N)c1-c1ccco1 20327020 FREFVUBIPNVQHE-UHFFFAOYSA-N 293.301 3.910 30 40 CHEB Cc1nc2ccccc2nc1C(=O)/C=C/c1ccccc1 77291173 MWUVOSGDEVWDFA-VAWYXSNFSA-N 274.323 3.834 30 40 CHEB in-vitro COc1ccc(/C=N/c2cc(-c3ccccc3)n[nH]2)cc1 72333494 HKHHEHBUNKLLBN-LDADJPATSA-N 277.327 3.836 30 40 CHEB Cc1cc(-c2ccc(C#N)o2)c([N+](=O)[O-])cc1Cl 73640509 MHBAOYCXWSUBCO-UHFFFAOYSA-N 262.652 3.688 30 40 CHEB N#Cc1ccccc1OCCC(F)(F)C(F)(F)F 95094055 DDMCYMMFIZQYHN-UHFFFAOYSA-N 265.181 3.525 30 40 CHEB CCC/C(Cl)=N\OC(=O)Nc1ccc(C(C)=O)cc1 97962895 WRTJDHQCSXLHGZ-FOWTUZBSSA-N 282.727 3.790 30 40 CHEB COc1ccc(/C=N/Nc2cc(C)nc3ccccc23)cc1 5006926 NZBRHKYJUWKMKG-XDHOZWIPSA-N 291.354 3.998 30 40 CHEB C#C[C@@]1(C)CC[C@H]2[C@@H](O1)c1ccccc1OC2(C)C 171845 XJYIHLZPVJZAOI-QRTARXTBSA-N 256.345 3.717 30 40 CHEB CC1=NN([C@@H](C#N)c2ccoc2)[C@@H](c2ccccc2)C1 4725056 UCVAGGFEGLDZNG-CVEARBPZSA-N 265.316 3.667 30 40 CHEB CC(=O)Nc1ccc(/C(C)=N/OCc2ccccc2)cc1 14396711 QWVGMFQIGWAISF-CPNJWEJPSA-N 282.343 3.586 30 40 CHEB N#Cc1c(/N=C\c2ccc(O)cc2O)sc2c1CCCC2 16669645 XSVDVICOKJCXSF-NVMNQCDNSA-N 298.367 3.660 30 40 CHEB COc1cccc(C(=O)/C=C/c2ccc(C)s2)c1 57437958 ORHDDRMOLPIGOD-CMDGGOBGSA-N 258.342 3.961 30 40 CHEB Cc1ccc(C)c(N/N=C2\C(O)=Nc3ccc(F)cc32)c1 58674636 KERIKUDMBGFRRG-UHFFFAOYSA-N 283.306 3.860 30 40 CHEB N#Cc1c(F)cccc1Oc1cccc(-c2nnco2)c1 65564989 RIGRWWHNHRYVNC-UHFFFAOYSA-N 281.246 3.540 30 40 CHEB CCOc1cc2c(cc1/C=N\c1ccc(F)cc1)OCO2 409099110 SBAGEHCXUQLHDT-NVMNQCDNSA-N 287.290 3.704 30 40 CHEB Cc1cc(C)c(C#N)c(N2CCc3sccc3[C@H]2C)n1 48936821 AAMCWDRVYVWCKW-GFCCVEGCSA-N 283.400 3.755 30 40 CHEB C[C@@H](SCc1ccccc1)C(=O)[C@H](C#N)c1ccccn1 49457627 ZNLFUSAAFYIHOS-UKRRQHHQSA-N 296.395 3.580 30 40 CHEB N#Cc1ccc(-c2ccn([C@H]3CCCCO3)n2)cc1Cl 1344282152 ZHOCKJWZEYJZAM-OAHLLOKOSA-N 287.750 3.774 30 40 CHEB Cc1cc(C)c(C#N)c(SCC(=O)c2ccccc2)n1 206405 IBTOKBFICVBTAK-UHFFFAOYSA-N 282.368 3.545 30 40 CHEB N#Cc1cc2nc3ccc4ccccc4c3nc2cc1C#N 4510548 RERIHEAJSHPHIR-UHFFFAOYSA-N 280.290 3.680 30 40 CHEB O=C(/C=C/Nc1ccncc1)c1ccc(Cl)cc1 32100130 QLMWXHUQMKKRPB-JXMROGBWSA-N 258.708 3.544 30 40 CHEB Oc1ccc(Br)cc1/C=N/Cc1ccccc1 46165 SJEGBGIPJQOGGF-MHWRWJLKSA-N 290.160 3.774 30 40 CHEB CC(=O)Nc1ccc(/C=C2\Sc3ccccc3C2=O)cc1 284102 LFROCFDQMGUQAE-YBEGLDIGSA-N 295.363 3.975 30 40 CHEB C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2Cc1ccnc2ccccc12 406221 UFJOYVQIDSNLHC-BFYDXBDKSA-N 278.399 3.674 30 40 CHEB C=C(C)[C@H]1CC[C@H](C)O[C@H]1c1ccc2c(c1)OCO2 4005937 WDZGUUIUJGFBQD-GHJWDPDVSA-N 260.333 3.848 30 40 CHEB CC/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(F)cc1 5070849 AHPNTJFGRMJLOR-DEDYPNTBSA-N 282.322 3.928 30 40 CHEB CO/N=C/c1ccc(Sc2ccccc2Cl)nc1 5353968 MTSSCKHSGPTSLQ-CXUHLZMHSA-N 278.764 3.867 30 40 CHEB C=CCn1cc2c3c(cccc31)[C@@H]1C[C@H](C)CN(C)[C@H]1C2 5392917 HWYDWBITVCBTOG-OWQGQXMQSA-N 280.415 3.807 30 40 CHEB C(=N/Nc1nc2ccccc2[nH]1)\c1cccc2cccnc12 5457358 LDZZALGJYHLYFN-YBFXNURJSA-N 287.326 3.557 30 40 CHEB O=C(O/N=C1\CCSc2ccccc21)c1ccccc1 5772647 SEOABUFODNEWOK-SAPNQHFASA-N 283.352 3.744 30 40 CHEB C(=N/Nc1nc(-c2ccccc2)cs1)\c1ccncc1 5775851 MDQRZVTXYYTTLF-LICLKQGHSA-N 280.356 3.651 30 40 CHEB biogenic CCOc1ccc(/C=N/c2ccccc2)cc1OC 6964109 CUBAPDBEWASFDS-SFQUDFHCSA-N 255.317 3.845 30 40 CHEB Cc1ccc(CCCNC(=O)c2ccc(C#N)cc2)c(C)c1 8404650 IOEYXAYNHYUCPA-UHFFFAOYSA-N 292.382 3.538 30 40 CHEB C[C@H](NC(=O)C1(C#N)CCCCC1)c1ccccc1Cl 44385583 ORDUHFDGDSAZSY-LBPRGKRZSA-N 290.794 3.991 30 40 CHEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(Cl)s2)cc1 408967459 RTBGBXJPEMYUIA-NTUHNPAUSA-N 281.724 3.756 30 40 CHEB Cc1c(C#N)c(N)n(Cc2c(Cl)cccc2Cl)c1C 120617 VYUGPVYONONYRB-UHFFFAOYSA-N 294.185 3.914 30 40 CHEB CCOc1ccccc1/C=N\N=C(/S)Nc1ccccc1 5237153 XWLCUOWGFGDSBM-ATVHPVEESA-N 299.399 3.817 30 40 CHEB CC(C)c1ccccc1OCC(=O)Oc1ccc(C#N)cc1 5576834 UVHXMSLKMHSDLK-UHFFFAOYSA-N 295.338 3.666 30 40 CHEB C[C@H](Oc1ccc(C#N)cc1)C(=O)c1c[nH]c2ccccc12 5868201 CDLLUNYTAKRBNX-LBPRGKRZSA-N 290.322 3.690 30 40 CHEB Clc1ccc(/C=N/n2cnc3ccccc32)cc1 6590006 VWXSMJSIZOUQAV-RQZCQDPDSA-N 255.708 3.572 30 40 CHEB CCCCCCCCCC[C@@H]1C[C@H]2C[C@H](O)O[C@H]2O1 8384591 JBVBWQPXSQZSQR-ZJIFWQFVSA-N 270.413 3.987 30 40 CHEB Cc1cn2c(/C=C/C(=O)c3ccccc3)c(C)nc2s1 12541267 VUGVWGSTJQDYPL-CMDGGOBGSA-N 282.368 3.909 30 40 CHEB C=CCN(Cc1ccccn1)Cc1ccnc2ccccc12 65423632 KBULUFAYIDEYLR-UHFFFAOYSA-N 289.382 3.818 30 40 CHEB OC1(C#Cc2ccc(F)c(Cl)c2)CCCCC1 95632846 JDRYSVNNYXAIJX-UHFFFAOYSA-N 252.716 3.526 30 40 CHEB CC(C)C/N=C1/SCC(c2cccc(Cl)c2)=NN1C 96924923 ORVROJRJWXWVRA-JQIJEIRASA-N 295.839 3.735 30 40 CHEB C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=N/O)cc21 113779014 PSYDHNWQQXGVIP-PTPOTIKZSA-N 266.772 3.870 30 40 CHEB CC[C@H](C)Sc1nc(N)c(C#N)c(C2CCCCC2)n1 225894888 FJRRWZHVNJRNON-JTQLQIEISA-N 290.436 3.869 30 40 CHEB Cc1c(/C=N\c2ccc(C(=O)O)cc2)c2ccccc2n1C 408853507 OWLBQPFVSYPCDC-ODLFYWEKSA-N 292.338 3.936 30 40 CHEB Cc1ccc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)nc1 409002473 NRABXXQJFLLWLL-HNNXBMFYSA-N 278.355 3.833 30 40 CHEB Cc1ccc(O)c(/C=C2\Cc3ccccc3C2=O)c1 409368200 UPHATIYUIGLSSV-GXDHUFHOSA-N 250.297 3.523 30 40 CHEB COc1ccc(-c2csc(NN=C(C)C)n2)cc1 1020641 JJROBJWDPANJIS-UHFFFAOYSA-N 261.350 3.626 30 40 CHEB COC1=C/C(=N\c2ccccc2)c2ccccc2C1=O 100396341 CCVRUSYEOMULMI-OBGWFSINSA-N 263.296 3.534 30 40 CHEB O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1N1CCC(Cc2ccccc2)CC1 100971141 GIXGRJSQBBRWLF-ZVCGQIMPSA-N 298.430 3.570 30 40 CHEB N#Cc1cnn2c(-c3cc(Cl)cc(Cl)c3)ccnc12 2788325 KTRMTBQVFYBJPP-UHFFFAOYSA-N 289.125 3.575 30 40 CHEB Clc1ccccc1/C=N/N=c1\[nH]c2c(s1)CCCC2 4419804 WWCLQNCIACIDSZ-CXUHLZMHSA-N 291.807 3.543 30 40 CHEB CC[C@H]1S/C(=N\c2cccc(Cl)c2Cl)NC1=O 5468166 BWPQJCNEHOECPD-MRVPVSSYSA-N 289.187 3.623 30 40 CHEB Cc1nc2ccccc2nc1N/N=C/c1ccccc1F 4791071 MHHYZXNYFDZBSD-VCHYOVAHSA-N 280.306 3.523 30 40 CHEB Cc1ccccc1OCC(=O)n1cc(C#N)c2ccccc21 49888549 PMXGTJRCFTXVPR-UHFFFAOYSA-N 290.322 3.541 30 40 CHEB COc1ccc2c(c1)CC/C2=N\OC(=O)c1ccccc1C 208811 PUIANGFXJAMSMY-HTXNQAPBSA-N 295.338 3.511 30 40 CHEB CCOc1ccc(/C=N/OCc2ccccc2C#N)cc1 15553159 JNWGVLNDIBPNFI-XDHOZWIPSA-N 280.327 3.508 30 40 CHEB N#Cc1c(NC(=O)/C=C/c2ccco2)sc2c1CCCC2 126117 SDFIOFKDADNBDN-BQYQJAHWSA-N 298.367 3.743 30 40 CHEB Cc1ccccc1/C=N/c1ccc(N2CCOCC2)cc1 1097082 KODJJJLFQJWWCE-XMHGGMMESA-N 280.371 3.582 30 40 CHEB N#Cc1ccc(COC(=O)c2ccc(Cl)cc2F)cc1 7531473 PWSXTCTVVJUBFV-UHFFFAOYSA-N 289.693 3.708 30 40 CHEB C=CC(C)(C)c1c(OC)oc2cccc(C)c2c1=O 15120965 WAPMVTHIMHEOAB-UHFFFAOYSA-N 258.317 3.574 30 40 CHEB biogenic,in-vitro C[C@H](NC(=O)Nc1ccc(F)cc1)c1ccc(C#N)cc1 32912666 IVQPHPKKIJNKEG-NSHDSACASA-N 283.306 3.580 30 40 CHEB CC(=O)C1=C(C)OC(C)=C[C@]12Nc1cc(C)cc(C)c1O2 40546151 DDNJZWGTMPJESO-QGZVFWFLSA-N 285.343 3.601 30 40 CHEB N#Cc1cccc(-c2csc(-c3ccncc3)n2)c1 62938289 HOBJTIBBZQYVAE-UHFFFAOYSA-N 263.325 3.744 30 40 CHEB C=CCN1C(=O)/C(=N\c2ccc(C)cc2)c2ccccc21 100138260 PNYGHLVNIMXRTQ-ZPHPHTNESA-N 276.339 3.648 30 40 CHEB N#C[C@H](C(=O)c1ccc(Cl)cc1)C(=O)c1cccs1 103259711 MINIPQYOOVWMBP-LLVKDONJSA-N 289.743 3.607 30 40 CHEB Clc1ccc2c(c1)c1ccccc1n2C[C@@H]1CO1 3159004 ASRSYYRYCCIKGO-LLVKDONJSA-N 257.720 3.847 30 40 CHEB C/C(=N\c1cccc(N)c1)c1cc2ccccc2oc1=O 4701592 SSVKHDZEDODZGS-YBFXNURJSA-N 278.311 3.516 30 40 CHEB C=C(C)COc1cccc(C(=O)N2CCc3ccccc32)c1 8570654 DKUZQAQIOWTZJC-UHFFFAOYSA-N 293.366 3.844 30 40 CHEB CCCCCCCCCCOC(=O)[C@H](C)OC(=O)OC 104048980 QJRVBMWNUNTALM-ZDUSSCGKSA-N 288.384 3.842 30 40 CHEB C/C=C/C=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 2086792 URMFIPFOCJMAIQ-SLCPPWGYSA-N 288.332 3.692 30 40 CHEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(N2CCCC2)o1 59138157 JOTIQAQHISHVEP-GZTJUZNOSA-N 299.330 3.847 30 40 CHEB Cc1ccc(CNc2nc(Cl)c(C#N)s2)cc1 4107390 QMRKMASNJZQATL-UHFFFAOYSA-N 263.753 3.589 30 40 CHEB C=CCOc1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1 96930447 PIKRIIRWIZZAAL-YVLHZVERSA-N 294.306 3.573 30 40 CHEB N#Cc1cc(F)c(NCCc2ccc(F)cc2)c(F)c1 60196954 KYMNEMFQYOWQOA-UHFFFAOYSA-N 276.261 3.630 30 40 CHEB Oc1ccc(/C=N/c2ccc(Br)cc2)cc1O 46054 SCESVRSZRKTPMC-OVCLIPMQSA-N 292.132 3.611 30 40 CHEB CC(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1 5144837 KJAMGKMDZTWYQE-UHFFFAOYSA-N 298.367 3.692 30 40 CHEB Cc1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2)cc1 100245071 YQXYGMCGNSSFGJ-ZHACJKMWSA-N 282.299 3.712 30 40 CHEB CCOc1ccc(C(=O)/C=C/Nc2ccccc2)cc1 51318751 FIQOSDRAFTYSHB-OUKQBFOZSA-N 267.328 3.894 30 40 CHEB C=CCSc1nc(N)c2c3c(sc2n1)CC[C@@H](C)C3 2592158 XFNXFIJPOQACMU-MRVPVSSYSA-N 291.445 3.676 30 40 CHEB CCCc1c/c(=N/OC(C)=O)oc2cc3occ(C)c3cc12 13690907 OVXQDSFOBXZQNB-ZCXUNETKSA-N 299.326 3.819 30 40 CHEB O=C(/C=C/c1cccs1)c1ccc(N2CCCC2=O)cc1 5231526 NWCUBNMXPGLVKB-MDZDMXLPSA-N 297.379 3.771 30 40 CHEB Cc1ccc2nc(N/N=C/c3ccccc3O)sc2c1 226096247 SSVKBJHKIVFPDJ-CXUHLZMHSA-N 283.356 3.756 30 40 CHEB CCCCCCCCCCC[C@H](O)CN1CCOCC1 100691896 GGMRKHOMKSXPRX-KRWDZBQOSA-N 285.472 3.600 30 40 CHEB N#CCCN(C(=S)NC1CCCCC1)c1ccccc1 16487755 KTGQNLKWTANSCN-UHFFFAOYSA-N 287.432 3.614 30 40 CHEB CC1(C)C[C@H]2C[C@](C)(CN2[C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)C1 16578059 HFOLWPKRSIHQKV-CKTZKIPNSA-N 276.424 3.516 30 40 CHEB FC(F)(F)c1ccccc1/C=N/Nc1ccccn1 5692827 QWTCSBKBJCYERN-GIJQJNRQSA-N 265.238 3.546 30 40 CHEB CCOc1ccc2c(c1)C(=O)/C(=C\N[C@@H](C)CC)S2 100311227 KZMZHDUGFYSQEY-RSYJBZMQSA-N 277.389 3.603 30 40 CHEB COc1ccc(/N=C/C=C2OC(C)(C)C(C)(C)O2)cc1 502075 APKVYLGVGJFNPG-GZTJUZNOSA-N 275.348 3.843 30 40 CHEB C[C@@H]1Cc2ccccc2N1Cc1cc(C#N)ccc1F 11192955 XQWISZUGAHYVAI-GFCCVEGCSA-N 266.319 3.649 30 40 CHEB N#Cc1ccc(C(=O)CCc2ccc(F)cc2)cc1 2517376 BMFRAJGWCPIUHQ-UHFFFAOYSA-N 253.276 3.513 30 40 CHEB C=CCOC(=O)c1cccc(OCc2ccccc2C)c1 216799724 XKCJNQLOQJKESV-UHFFFAOYSA-N 282.339 3.917 30 40 CHEB N#Cc1cnc2c(Br)csc2c1Cl 90483689 FUKLHGNGWZUKFH-UHFFFAOYSA-N 273.542 3.584 30 40 CHEB Cc1cc(C#C[C@](C)(O)c2ccccc2)ccc1Cl 95631692 QXICWFOQRSNEKA-KRWDZBQOSA-N 270.759 3.908 30 40 CHEB CC[C@H](C)C[C@](C)(O)C#Cc1cc(F)c(F)c(F)c1 95632726 OKAUKDCAAGHSOT-ZUZCIYMTSA-N 270.294 3.643 30 40 CHEB O/N=C\c1cccc(OCc2ccccc2Cl)c1 11994533 BSSRYGWMEGVCFK-SXGWCWSVSA-N 261.708 3.727 30 40 CHEB Cc1ccc(C)c(Sc2ncccc2C(=O)OCC#N)c1 22859480 HOBNLNAOQWRPOQ-UHFFFAOYSA-N 298.367 3.530 30 40 CHEB COc1ccc(OCc2c(C#N)c3ccccc3n2C)cc1 49160 FHGYKMCUTKXILM-UHFFFAOYSA-N 292.338 3.638 30 40 CHEB O=[N+]([O-])c1ccc2c(/C=N/c3ccccn3)c(O)ccc2c1 499664 PPZIFLYVOMKFSI-VCHYOVAHSA-N 293.282 3.599 30 40 CHEB CCCOc1ccc(/C=N/OC(=O)c2ccc(C)cc2)cc1 3152602 DQFZWERQTUDHFP-CPNJWEJPSA-N 297.354 3.975 30 40 CHEB CC1(C)[C@@H](C(=O)/C=C/c2ccccc2)C[C@@H]1CC#N 5477875 NJBLUXNBMCTNQT-MATWNZDUSA-N 253.345 3.845 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccccc2Cl)cc1O 5854560 RAGGWRQGRIKVOR-SOFGYWHQSA-N 288.730 3.950 30 40 CHEB Cc1cccc(N[C@@H](C)C(=O)Nc2cccc(C#N)c2)c1C 7042176 ZSHZVPHBBINSCR-AWEZNQCLSA-N 293.370 3.614 30 40 CHEB C=CCNC(=O)[C@@H](CC)Oc1ccc(-c2ccccc2)cc1 12137757 OOYZSUKVEJSWOC-GOSISDBHSA-N 295.382 3.813 30 40 CHEB C[C@H]1CCC[C@@H](C)N1/N=C/C=C/c1ccccc1[N+](=O)[O-] 12614097 AGDMTVLVWTVRJX-XADXOJFHSA-N 287.363 3.857 30 40 CHEB COc1ccc(/C=C(\C(C)=O)c2ccccc2)cc1 16957429 AJFPBFJFTYMQKK-SFQUDFHCSA-N 252.313 3.825 30 40 CHEB C[C@@H](CN(C)C)C(=O)/C=C\c1ccc(Cl)c(Cl)c1 17142737 BLEGJHCRFBVFAC-BXKUYDPTSA-N 286.202 3.773 30 40 CHEB COc1cc(C#N)cc(Cl)c1OC(=O)c1ccsc1 24697696 LVXHOCQLQDNYPI-UHFFFAOYSA-N 293.731 3.501 30 40 CHEB N#Cc1ccc2nc([C@H]3CCN(C4CCCCC4)C3)[nH]c2c1 35446839 NHVJQBZVOKEAQE-AWEZNQCLSA-N 294.402 3.557 30 40 CHEB biogenic,in-vitro CSC1(CNc2ccc(C#N)c(Cl)c2)CCOCC1 78412454 BORWDVDFNHVBFE-UHFFFAOYSA-N 296.823 3.536 30 40 CHEB CC(=O)O/N=C/c1ccc(-c2ccc(F)c(Cl)c2)o1 85346673 UUAMLKSGGIDHJP-FRKPEAEDSA-N 281.670 3.636 30 40 CHEB O/N=C\c1cc(Cl)ccc1OCc1ccccc1F 100250097 KEKBECBIDVNXRO-IUXPMGMMSA-N 279.698 3.866 30 40 CHEB CCn1c(N/N=C(/C)c2ccc(O)cc2)nc2ccccc21 408692234 HZHSAEDSABGMDA-UNOMPAQXSA-N 294.358 3.598 30 40 CHEB CN(C)c1ccc(/C=N/c2nonc2-c2ccccc2)cc1 297102 IIGXJPKONUZBLQ-LDADJPATSA-N 292.342 3.553 30 40 CHEB N#Cc1cccc(COC(=O)c2ccc(Cl)cc2)c1 5077308 LDFJSMPFXVBJOY-UHFFFAOYSA-N 271.703 3.569 30 40 CHEB CCCOc1ccccc1OC(=O)c1cccc(C#N)c1 7594656 SAKTVQZCTWHIIK-UHFFFAOYSA-N 281.311 3.566 30 40 CHEB C=CCc1cc(C(=O)NCc2ccc(C)cc2)ccc1OC 14400249 WHDDROZRBGXAOE-UHFFFAOYSA-N 295.382 3.662 30 40 CHEB CN1/C(=C\C=C\C=C\C=[N+](C)C)C(C)(C)c2ccccc21 15961432 BKLFNFFYHHGTTQ-UHFFFAOYSA-N 281.423 3.753 30 40 CHEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccco3)S2)c(C)c1 16770006 WCQTVCYPBXBTMQ-ZROIWOOFSA-N 298.367 3.788 30 40 CHEB CCOc1ccc(N/C=C/C(=O)c2cccc(OC)c2)cc1 33663777 OVYUNYBRXMBWFG-VAWYXSNFSA-N 297.354 3.902 30 40 CHEB N#CC1(c2ccccc2)CCN(Cc2ccccc2F)CC1 39203995 CYIGBRZSAFHHRE-UHFFFAOYSA-N 294.373 3.883 30 40 CHEB C=C(Br)Cc1cc(C)c(OC)c(C)c1 43208814 ULDBZIDWPYGRDT-UHFFFAOYSA-N 255.155 3.763 30 40 CHEB CCOc1ccc(C#C[C@](C)(O)C[C@@H](C)CC)cc1 95632061 PHWNZOHWWPDFBI-YOEHRIQHSA-N 260.377 3.624 30 40 CHEB O=[N+]([O-])c1ccc(/N=C(/Cl)c2ccccc2)cc1 104141504 PEZJNNBCAMVUHV-FYWRMAATSA-N 260.680 3.912 30 40 CHEB CCn1c(C)cc(/C=N\c2ccc(N(C)C)cc2)c1C 409072191 MJXJBNKBPYKDCP-PDGQHHTCSA-N 269.392 3.941 30 40 CHEB N#Cc1cc2c(nc1SCc1cccnc1)CCCC2 377308 WPZUEFBSMNFDLV-UHFFFAOYSA-N 281.384 3.519 30 40 CHEB CCCCCCCC[C@]1(C(=O)OCC)OC1(C)C 2046207 BCHHBRIVSKKNSM-OAHLLOKOSA-N 256.386 3.848 30 40 CHEB Clc1cccc(Cl)c1/C=N/C1=NCCCCCN1 102443111 JTGCWXFFPGUDFG-GIJQJNRQSA-N 284.190 3.542 30 40 CHEB CCCCCCCCNCc1ccccc1OCC(=O)O 103595399 YAKLDFFSHNQNMM-UHFFFAOYSA-N 293.407 3.600 30 40 CHEB CCc1ccc(/C=N/Nc2oc(C(C)(C)C)nc2C#N)cc1 11915226 ZHHLMIAGMOLVSD-YBFXNURJSA-N 296.374 3.852 30 40 CHEB Cc1cc(C(=O)[C@@H](C#N)c2nc(C(C)C)cs2)c(C)o1 80457653 UVESXNWEIMEPRZ-GFCCVEGCSA-N 288.372 3.966 30 40 CHEB Cc1cc(-c2csc(CC#N)n2)c(C)n1C1CC1 8039469 IRMLOSDUZCKEET-UHFFFAOYSA-N 257.362 3.629 30 40 CHEB Cc1ccoc1C(=O)Nc1ccccc1SCCC#N 95953546 UGJFKEQHWZAWNV-UHFFFAOYSA-N 286.356 3.846 30 40 CHEB CCC/C(Cl)=N\OC(=O)Nc1ccc(F)cc1 73370915 OQUACCLBOWIBQX-XNTDXEJSSA-N 258.680 3.727 30 40 CHEB CCCN(CCC)C(=O)Nc1ccc(Cl)c(C#N)c1 40104338 UALQCTVQCPULLM-UHFFFAOYSA-N 279.771 3.866 30 40 CHEB O[C@@H]1[C@H]2CCC[C@H]1[C@]13CCCC[C@]1(O3)[C@@H]2c1ccccc1 252693514 DNEOQBWZOLXNQO-BVPSZOQCSA-N 284.399 3.643 30 40 CHEB biogenic C=CCn1c([C@H](C)N2CCCCC2)nc2ccccc21 16776798 JMYGNCYNELJRTF-AWEZNQCLSA-N 269.392 3.769 30 40 CHEB CCCCC[C@@H](CN(C)C)C(=O)/C=C/c1ccc(O)cc1 1561026 LHEPYVCSJWUBFY-ISBHARSQSA-N 289.419 3.733 30 40 CHEB Cc1sc(/N=C/c2ccc(O)cc2)c(C#N)c1C 244984 HEKODQHKJVMBJV-LZYBPNLTSA-N 256.330 3.693 30 40 CHEB O=C1CCCC/C1=C\c1ccc(Br)cc1 1855920 YUBREKBGODHJOS-PKNBQFBNSA-N 265.150 3.976 30 40 CHEB N#Cc1ccccc1COC(=O)c1cccc(Cl)c1 7005054 IKHZIYXVDFCNMU-UHFFFAOYSA-N 271.703 3.569 30 40 CHEB Cc1cc(C)c(NC(=O)c2cccc(C#N)c2)c(C)c1 3518798 NNKOWXLWZSOOEN-UHFFFAOYSA-N 264.328 3.736 30 40 CHEB CC/N=C(/S)NN(c1ccccc1)c1ccccc1 8680902 MPMOOLOUIJVQBE-UHFFFAOYSA-N 271.389 3.635 30 40 CHEB Cc1ccc(NC2=CC(=O)C[C@H](c3ccccc3)C2)nc1 409002474 NRABXXQJFLLWLL-OAHLLOKOSA-N 278.355 3.833 30 40 CHEB C#CCOc1ccc(Cl)cc1CNC1CCCCC1 45945514 NUZZIMJMLZISRT-UHFFFAOYSA-N 277.795 3.774 30 40 CHEB Cc1ccc(C)c(/N=C\c2cc([N+](=O)[O-])ccc2O)c1 83316952 SSADERBYVNYBEK-SXGWCWSVSA-N 270.288 3.668 30 40 CHEB Cc1csc(N/N=C/c2c(O)ccc3ccccc23)n1 4338827 OQAYEPLAKSZYKN-LZYBPNLTSA-N 283.356 3.756 30 40 CHEB CCCCCCCCN/N=C(/C)CCCCCO 104088031 WROXKNBGOAXNPO-ICFOKQHNSA-N 256.434 3.865 30 40 CHEB CCCCCCCCNC(=O)[C@H]1C[C@@H]2CC[C@@H]1C2 102196947 VRXPEUSEHLITSD-KFWWJZLASA-N 251.414 3.899 30 40 CHEB C/C(Cc1ccccc1)=N\Nc1ccc([N+](=O)[O-])cc1 5257046 ONTSJNFEGXJCLQ-FOWTUZBSSA-N 269.304 3.625 30 40 CHEB N#Cc1ccc(/C=C/C(=O)c2c(F)cccc2F)cc1 7738832 XSIGJOCQLHWJIJ-CMDGGOBGSA-N 269.250 3.733 30 40 CHEB CCSC1=CC(=O)C[C@@H](c2ccc3c(c2)OCO3)S1 26896847 ZQPYCFWKTTZPQI-ZDUSSCGKSA-N 294.397 3.757 30 40 CHEB Cc1ccc(NC(=S)Nc2ccc(C#N)cc2)cc1F 71761684 FOOCGZFKMODCEG-UHFFFAOYSA-N 285.347 3.815 30 40 CHEB CC(=O)C1=C(O)[C@@H](c2ccccc2)c2ccccc21 5423703 MJISEYLUTPGVJF-INIZCTEOSA-N 250.297 3.690 30 40 CHEB C=CCn1c(C)nnc1SCc1ccc(Cl)s1 40159090 MGVUAAGRNUOSDH-UHFFFAOYSA-N 285.825 3.780 30 40 CHEB Cc1ccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)o1 136785 WEIHDHSKOCZGJI-VGOFMYFVSA-N 264.668 3.900 30 40 CHEB CCN(CC)C1=C(c2ccccc2)C(=O)[C@]1(C#N)C(C)(C)C 1580565 LLKJHNWWDDYUFM-LJQANCHMSA-N 296.414 3.878 30 40 CHEB Brc1cccc(/C=N/Nc2ccccc2)c1 5519374 ZMPHPGJJYIGBKY-XNTDXEJSSA-N 275.149 3.895 30 40 CHEB N#Cc1cccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c1 14175674 BMENKJJQMDOBNU-VGOFMYFVSA-N 280.714 3.704 30 40 CHEB C1=C[C@@H]2/C(=N\Nc3nc4ccccc4s3)C[C@@H]2C1 14543941 BTXSZCRXTAREAT-CQRABVNLSA-N 255.346 3.660 30 40 CHEB N#Cc1cc(C(F)(F)F)cc2c(Br)c[nH]c12 52507635 FAPOKMAAFSGWTL-UHFFFAOYSA-N 289.054 3.821 30 40 CHEB C=C(C)CN(CC)C(=O)N[C@H](c1ncc(C)s1)C1CC1 74703170 AWJPBGZMASTOLF-ZDUSSCGKSA-N 293.436 3.510 30 40 CHEB C[C@@H]1Cc2ccccc2N1Cc1cc(C#N)cs1 95456980 GJWBUKPRVISMJQ-LLVKDONJSA-N 254.358 3.571 30 40 CHEB C[C@]12C[C@H]3O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 118936729 ZOAWUHAWUQAFKP-PXPZOQTHSA-N 290.447 3.767 30 40 CHEB CN(C)c1ccc(C=CC(=O)CCc2ccccc2)cc1 2049241038 MWLRUEOORITBAF-UHFFFAOYSA-N 279.383 3.968 30 40 CHEB N#Cc1nc(-c2ccco2)oc1NCc1ccc(F)cc1 541424 BINUMOPTLUZTGS-UHFFFAOYSA-N 283.262 3.557 30 40 CHEB CC(C)(C)OC(=O)Nc1ccc(Cl)cc1C#N 4203525 XVKSBKBBOOHERV-UHFFFAOYSA-N 252.701 3.559 30 40 CHEB O=[N+]([O-])c1ccc(/C=N/Nc2ccc3ccccc3c2)o1 4985279 WBHGMMGIGFADJW-MHWRWJLKSA-N 281.271 3.787 30 40 CHEB COc1ccc2c(c1)[C@]1(C)CCC[C@@](C)(C=O)[C@H]1CC2 5004451 XFBMUCKBDHHVRE-SQNIBIBYSA-N 272.388 3.904 30 40 CHEB CCN(/C(S)=N\Cc1ccccc1)c1ccccc1 13685376 IBKYVTXZVCHLTO-UHFFFAOYSA-N 270.401 3.999 30 40 CHEB C[C@@H](C=C1C(=O)c2ccccc2C1=O)c1ccccc1 19074777 SBARFUDOMNHQIK-LBPRGKRZSA-N 262.308 3.796 30 40 CHEB N#Cc1ccc(C(F)(F)F)nc1-c1ccc(F)cc1 47203960 CABQBGGPSTTWFN-UHFFFAOYSA-N 266.197 3.778 30 40 CHEB COc1ccc(C(=O)/C=C/c2ccc(C)o2)c(OC)c1 71976983 BVVKHUDQVWKSOS-VQHVLOKHSA-N 272.300 3.501 30 40 CHEB Cc1cc(N2CC[C@@H](C)C2)n2c(nc3ccccc32)c1C#N 75582063 PETYTAHXYHZKKT-GFCCVEGCSA-N 290.370 3.514 30 40 CHEB FC1(F)CC(F)(F)C(F)(F)C(F)(F)C1(F)F 100503164 QSHKLJKIMMLDGE-UHFFFAOYSA-N 264.062 3.567 30 40 CHEB O=C(C=C1Nc2ccccc2N1)c1cccc(Cl)c1 101491340 BGXNFQBYKMSOPI-UHFFFAOYSA-N 270.719 3.902 30 40 CHEB C#Cc1cccc(OCC(=O)c2ccc(Cl)cc2)c1 199733390 ZJEHUCCWHBEUFX-UHFFFAOYSA-N 270.715 3.583 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)CCc1sccc1C 1776001458 UNQQKQZJCPIRMB-OKILXGFUSA-N 275.417 3.699 30 40 CHEB Oc1ccc(OCC(F)(F)C(F)(F)C(F)(F)F)cc1 59033491 PLQJITIKAMFDGJ-UHFFFAOYSA-N 292.150 3.604 30 40 CHEB CC(C)c1cccc(NC(=O)CNc2ccc(C#N)cc2)c1 11155784 BFRIWGHRQXFZGD-UHFFFAOYSA-N 293.370 3.732 30 40 CHEB CN(CC#C[C@]1(C)CCCC(C)(C)O1)Cc1ccccc1 9486168 XURCARSQZHSMTG-IBGZPJMESA-N 285.431 3.860 30 40 CHEB CCOc1ccccc1/C=C1/Cc2c(O)cccc2C1=O 82065891 WOAFEOWKXYUIBD-RAXLEYEMSA-N 280.323 3.613 30 40 CHEB C=CCOC(=O)c1ccc(OCc2ccccc2C)cc1 216807216 MCKGMMDULBBELC-UHFFFAOYSA-N 282.339 3.917 30 40 CHEB C[C@](C#N)(Nc1ccc(Cl)cc1)c1ccncc1 34398549 XOAMWAGFVRSLTG-CQSZACIVSA-N 257.724 3.586 30 40 CHEB CCOc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1C 224596903 FUKUQVUEKVSEAE-UHFFFAOYSA-N 294.354 3.712 30 40 CHEB Cc1sc(NC(=O)C2(c3ccccc3)CC2)c(C#N)c1C 40160068 WDQIEIHFCKEBBE-UHFFFAOYSA-N 296.395 3.907 30 40 CHEB CCCc1c(N)cc(C#N)n1Cc1ccccc1Cl 225854100 RTRFMLFZHFJWQJ-UHFFFAOYSA-N 273.767 3.596 30 40 CHEB Cc1ccc2c(c1)C=C[C@@H](C#N)N2C(=O)Oc1ccccc1 5432057 HRWJILHXBLUMEN-HNNXBMFYSA-N 290.322 3.919 30 40 CHEB Cc1cccc(-n2cc(C#N)c3c(C)cc(C)nc32)c1 13283867 YCLBOHACMQWTTJ-UHFFFAOYSA-N 261.328 3.822 30 40 CHEB COc1ccc(/C=N/c2sc(C)c(C)c2C#N)cc1 296039 LKBUWXQSXWDENA-RQZCQDPDSA-N 270.357 3.996 30 40 CHEB COc1ccc(/C(C)=N/Nc2ccccc2C)c(O)c1 4922571 TUDKWZLYQUBNEU-SFQUDFHCSA-N 270.332 3.545 30 40 CHEB Cc1noc2c1[C@H](C(C)C)C1=C(CC(C)(C)CC1=O)N2 20734683 QIDISZJKVDWIIT-LBPRGKRZSA-N 274.364 3.791 30 40 CHEB Fc1cccc(/C=N/Nc2ccc3ccccc3n2)c1 4703518 OXOWRQJOJPMAHC-WOJGMQOQSA-N 265.291 3.820 30 40 CHEB N#Cc1ccc(F)c(COC(=O)c2c[nH]c3ccccc23)c1 11540360 DCBHXGFXMSMLBZ-UHFFFAOYSA-N 294.285 3.536 30 40 CHEB N#Cc1ccc(NCCNc2cccc3ccccc23)nc1 24528713 SZHNCHWFELMFDP-UHFFFAOYSA-N 288.354 3.630 30 40 CHEB Cc1ccc(C(=O)[C@@H](C#N)/C(O)=N/C2CCCCC2)c(C)c1 58371083 FDHWXIRIFWLDHW-MRXNPFEDSA-N 298.386 3.915 30 40 CHEB C=C(Br)[C@@](F)(Cl)C(F)(F)Cl 64219791 WJCSYNKOPCMWGF-VKHMYHEASA-N 257.864 3.631 30 40 CHEB C=CCOC(=O)c1ccc2oc(-c3ccc(F)cc3)nc2c1 73634093 KEMNOARWIRXQKI-UHFFFAOYSA-N 297.285 3.977 30 40 CHEB CCCC[C@@H](CC)[C@H](O)C#Cc1ccc(N(C)C)cc1 95632996 CLHZTLKKLCQUCQ-SJLPKXTDSA-N 273.420 3.681 30 40 CHEB Cc1ccc(C(=O)/C(C#N)=N\c2ccc(N(C)C)cc2)cc1 104233898 MUTPZFCENGNYKI-JZJYNLBNSA-N 291.354 3.540 30 40 CHEB CCCC(=O)Nc1cccc(N[C@@H]2CCC[C@H](C#N)C2)c1 225576965 HLKHEGUUSQFHLM-UONOGXRCSA-N 285.391 3.919 30 40 CHEB Cn1cc(-c2ccc(/C=C/c3ccncc3C#N)s2)cn1 390834548 BVBYOIYJUPLPSR-NSCUHMNNSA-N 292.367 3.586 30 40 CHEB C=C(Br)CCc1cc(F)ccc1OC 953041471 PIDIEHGDIWVEEQ-UHFFFAOYSA-N 259.118 3.676 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2c1nnc(C)c2ccccc12 1776008459 GPZOEEQXRBEMHV-OKILXGFUSA-N 265.360 3.626 30 40 CHEB N#Cc1ccccc1/N=N/Nc1ccc([N+](=O)[O-])cc1 16921631 KHVGFTKAFYLVPI-UHFFFAOYSA-N 267.248 3.577 30 40 CHEB N#Cc1c(Cl)nc2c(c1-c1ccc(F)cc1)CCC2 41408241 GEODYNHDZCTDOT-UHFFFAOYSA-N 272.710 3.901 30 40 CHEB COc1c(Cl)cccc1NCc1ccccc1C#N 49066515 PPGCQCVTCFPKQE-UHFFFAOYSA-N 272.735 3.832 30 40 CHEB C[C@H]1CCCN(C/C(O)=N/c2nc3ccccc3s2)C1 50097571 XMOAPXCJWGXCKX-NSHDSACASA-N 289.404 3.616 30 40 CHEB CCCN(CC#Cc1ccc(F)c(Cl)c1)CCC 95632885 VWFTXKHLUTUOGV-UHFFFAOYSA-N 267.775 3.953 30 40 CHEB Cc1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1C 409101971 CDPKLNFWOPHULG-CXUHLZMHSA-N 270.288 3.668 30 40 CHEB CCn1c(C)cc(/C=N\c2cccc([N+](=O)[O-])c2)c1C 409121890 YZWLUEPAMCZPOC-YBEGLDIGSA-N 271.320 3.784 30 40 CHEB N#Cc1ccccc1COc1ccc(C=O)cc1Cl 586168 IDHWCVFDELEBQH-UHFFFAOYSA-N 271.703 3.603 30 40 CHEB C(=N\Nc1nc(-c2ccccc2)cs1)\c1ccccn1 5010219 JTHIWSXJCFHERN-YVLHZVERSA-N 280.356 3.651 30 40 CHEB CC[C@@H]1CS/C(=N\c2cccc(C(F)(F)F)c2)N1 5719049 AWXKNVOWWOPEHD-SECBINFHSA-N 274.311 3.808 30 40 CHEB N#Cc1ccccc1OCC(=O)c1cc2ccccc2o1 8186361 FJQNRUQMOMQBJR-UHFFFAOYSA-N 277.279 3.566 30 40 CHEB CNc1ccccc(C(=O)/C=C/c2cccc(Cl)c2)c1=O 8397840 VARPDNRZSSZRJQ-MDZDMXLPSA-N 299.757 3.638 30 40 CHEB Cc1ccc(C(=O)/C(C#N)=N\Nc2ccccc2Cl)cc1 17201613 HQEKESYRVDAIDE-HKWRFOASSA-N 297.745 3.823 30 40 CHEB CSc1ccc(C(=O)/C=C/c2c(C)n[nH]c2C)cc1 40549505 BKEXAOLZOAGPLM-CMDGGOBGSA-N 272.373 3.645 30 40 CHEB C=CCN(Cc1ccc(OC)cc1)C(=O)CC1CCCC1 79183524 YLQFFZDCGKXHAK-UHFFFAOYSA-N 287.403 3.790 30 40 CHEB N#Cc1cc2cc(-c3cccs3)oc2cc1C#N 85408885 WOQUXDKGJIVUEZ-UHFFFAOYSA-N 250.282 3.905 30 40 CHEB Cc1cc(C)cc(COc2ccccc2/C=N/O)c1 408943448 SGXIGHFZBBKMRC-LICLKQGHSA-N 255.317 3.691 30 40 CHEB C=C(C)[C@H]1CC[C@@H](C)O[C@H]1c1ccc2c(c1)OCO2 4005936 WDZGUUIUJGFBQD-KFNAQCHYSA-N 260.333 3.848 30 40 CHEB CCOc1ccc(/C=N/c2oc(C)c(C)c2C#N)cc1 1098516 FQRJAPVRMJXMCR-VCHYOVAHSA-N 268.316 3.917 30 40 CHEB CCCCN(CCCC)[C@H]1/C(=N\O)[C@@H]2C[C@@H]1[C@H]1CC=C[C@@H]12 104236602 OTNPUKYFSDSEGB-URJFMEPLSA-N 290.451 3.929 30 40 CHEB Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccccc1[N+](=O)[O-] 2848993 OBTMPJCYQPVDHD-OQLLNIDSSA-N 285.259 3.562 30 40 CHEB C=CCSc1nnc(-c2ccccc2)n1CC(C)C 409101744 XQRIOXXZAXUXLI-UHFFFAOYSA-N 273.405 3.879 30 40 CHEB COc1ccc2c(c1)C(=O)/C(=C\c1ccc(C)cc1)CO2 96993442 HMDKWKAXEZLZTA-ZROIWOOFSA-N 280.323 3.662 30 40 CHEB COc1cccc(N/C(C)=C/C(=O)c2ccc(C)o2)c1 409357327 ISECKBMMNGCFKO-PKNBQFBNSA-N 271.316 3.795 30 40 CHEB Clc1nc2ccccc2nc1N/N=C/c1cccs1 32647139 VPZIBJLXRUVJFV-OVCLIPMQSA-N 288.763 3.791 30 40 CHEB O=C(/C=C/c1cccc(F)c1)c1cccc([N+](=O)[O-])c1 5128410 YAAVOCPQHOLQOU-BQYQJAHWSA-N 271.247 3.630 30 40 CHEB CN(C)c1ccc(/C=C\C(=O)CCc2ccccc2)cc1 13404956 MWLRUEOORITBAF-PTNGSMBKSA-N 279.383 3.968 30 40 CHEB Cc1noc2c1[C@@H](C(C)C)C1=C(CC(C)(C)CC1=O)N2 20734686 QIDISZJKVDWIIT-GFCCVEGCSA-N 274.364 3.791 30 40 CHEB CC(=O)c1ccc(N/N=C2/Sc3ccccc3C2=O)cc1 100068809 JSDARVVHMOKMIE-FBMGVBCBSA-N 296.351 3.603 30 40 CHEB CCCCCC(=O)[C@@H](C#N)C(=O)Nc1ccccc1Cl 102983989 WQQGUDIFXACZID-LLVKDONJSA-N 292.766 3.568 30 40 CHEB Cc1nc(-c2ccc(C#N)cc2)n(-c2ccc(N)cc2)c1C 2553898 ZTQTUATXALMELW-UHFFFAOYSA-N 288.354 3.610 30 40 CHEB COc1cccc(/C=N/c2sc(C)c(C)c2C#N)c1O 4150678 SONCUOKJQLDTBX-CAOOACKPSA-N 286.356 3.701 30 40 CHEB CO/N=C/c1ccc(Sc2ccc(Cl)cc2)nc1 5353964 QFRULRNYYUAPBA-CXUHLZMHSA-N 278.764 3.867 30 40 CHEB [N-]=[N+]=Nc1nc(N=[N+]=[N-])nc(C(Cl)(Cl)Cl)n1 13765120 QXRNQULMEZKASK-UHFFFAOYSA-N 280.466 3.582 30 40 CHEB CC1=NN([C@H](C#N)c2ccco2)[C@@H](c2ccccc2)C1 15022842 RHVNKVLKZPTBPV-HUUCEWRRSA-N 265.316 3.667 30 40 CHEB CSc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1 19857365 OKUMPNLXKDAYCB-UHFFFAOYSA-N 295.411 3.803 30 40 CHEB N#CCSc1ccccc1C(=O)Nc1ccc(F)cc1 29485215 DQLVNEOUCNDWNS-UHFFFAOYSA-N 286.331 3.694 30 40 CHEB C#Cc1cccc(NC(=O)Nc2ccc(C)cc2)c1 32796849 XTLLPJMWBJHINC-UHFFFAOYSA-N 250.301 3.620 30 40 CHEB Cc1ncsc1C(=O)/C=C/c1ccc(F)c(F)c1 32912828 VBXXMFOWZQTZND-HWKANZROSA-N 265.284 3.626 30 40 CHEB N#Cc1ccc(/C=C2\C(=O)Nc3cc(Cl)ccc32)cc1 33688930 WJJRUOYCUWUNDZ-AUWJEWJLSA-N 280.714 3.704 30 40 CHEB COc1ccc2c(C#N)cccc2c1C(F)(F)F 34142434 OBVHIQXSTOJOBZ-UHFFFAOYSA-N 251.207 3.739 30 40 CHEB CCOc1cc(CC#N)cc(Cl)c1OCC(F)(F)F 40139198 NJSBCMSPCDVZAV-UHFFFAOYSA-N 293.672 3.746 30 40 CHEB C[C@@H](NC(=O)C1(C#N)CCCC1)c1ccccc1Cl 40468676 PKVNZHUNYBTVIQ-LLVKDONJSA-N 276.767 3.601 30 40 CHEB N#Cc1c(Cl)cc(C(=O)NC2CCCCC2)cc1Cl 59842979 QOEHBRCJHQHQHY-UHFFFAOYSA-N 297.185 3.928 30 40 CHEB C=C1[C@H](O)[C@@]23CC[C@@H]1C[C@@H]2[C@]12C=NC[C@](C)(CCC1)[C@H]2CC3 85845994 UUTPNBAAXAQHKM-BEVBPZNGSA-N 299.458 3.991 30 40 CHEB CCCCC[C@@H](O)C#Cc1ccc(F)c(Cl)c1 95632864 PETATUNHIHMVGY-GFCCVEGCSA-N 254.732 3.772 30 40 CHEB CC1=Nc2ccccc2/C1=N\Nc1ccc(F)cc1 100845063 CBAPXQSLOBDIBX-CYVLTUHYSA-N 253.280 3.748 30 40 CHEB C=CCSc1ccccc1C(=O)N[C@@H](C)C(C)C 225222361 LMQMNNSPQAFAQO-LBPRGKRZSA-N 263.406 3.739 30 40 CHEB C=CC[C@H](NCc1ccco1)c1ccc(N(C)C)cc1 250577 PFLIGGWMYMSVHX-KRWDZBQOSA-N 270.376 3.753 30 40 CHEB C=CCn1c(SC(C)C)nc2sc(C)c(C)c2c1=O 376749 NXCZFZSCOMRYDO-UHFFFAOYSA-N 294.445 3.761 30 40 CHEB CC(/C=C\c1ccc(O)cc1)=N\Nc1ccccc1 4804299 ULOARKXXWIYQHW-FHTJCBKVSA-N 252.317 3.893 30 40 CHEB CC[C@H]1/C(=N\O)C[C@@H](c2ccco2)N[C@@H]1c1ccco1 100492698 RJPIWROLZXALRW-RQVSISSISA-N 274.320 3.505 30 40 CHEB N#Cc1ccc(CN(CCC(F)(F)F)C2CCCC2)o1 93816725 YKQUEQIENWAQOC-UHFFFAOYSA-N 286.297 3.848 30 40 CHEB CCNc1ccccc(C(=O)/C=C/c2ccc(C)cc2)c1=O 4667353 WPWCQYFUZUVYQQ-OUKQBFOZSA-N 293.366 3.683 30 40 CHEB COc1ccccc1/N=C/c1cccn1-c1ccc(O)cc1 409021324 BLSJXZWSDUEGAA-CPNJWEJPSA-N 292.338 3.942 30 40 CHEB CC1(NC(=S)Nc2ccc(CC#N)cc2)CCCCC1 225853376 NPOBPVXTHWRGGM-UHFFFAOYSA-N 287.432 3.762 30 40 CHEB CCCCCCCNCc1cn(CCC)nc1C 256050684 GDGCQXPFBRLLEY-UHFFFAOYSA-N 251.418 3.662 30 40 CHEB N#Cc1cnccc1Oc1ccc(Br)cc1 399369629 KCLROEUAZKZQPG-UHFFFAOYSA-N 275.105 3.508 30 40 CHEB Cc1ccc(CNc2oc(C(C)C)nc2C#N)cc1 26841310 CSSGVXXIQUNLPZ-UHFFFAOYSA-N 255.321 3.590 30 40 CHEB CC1(C)[C@@H]2CCC(=O)C=C2CC[C@H]1[C@H]1C=CC(=O)CC1 4722239 CLCQBWOMWTYTPG-AFAVFJNCSA-N 272.388 3.863 30 40 CHEB C[C@@H](CCc1ccccc1)/N=C/c1ccccc1O 57411834 VCYKLZPEKINGBD-RAOBZKRQSA-N 253.345 3.832 30 40 CHEB C=C(Br)CCc1cccc(C(=O)OCC)c1 2245359 MBYUCSRIHQKAMP-UHFFFAOYSA-N 283.165 3.705 30 40 CHEB Cc1nnc(Oc2cccc(C#N)c2)c2ccccc12 12870584 IYCKRODRXXYICO-UHFFFAOYSA-N 261.284 3.602 30 40 CHEB COc1ccc(/C=N\N/C(=N/c2ccccc2)SC)cc1 38169512 FFJOWHGIXLUEOQ-ATVHPVEESA-N 299.399 3.669 30 40 CHEB CCn1cc(C(=O)[C@@H](C#N)c2ccccn2)c2ccccc21 49456711 IWJWZYNIJNQMOV-AWEZNQCLSA-N 289.338 3.546 30 40 CHEB COc1ccc(/C=C2\Oc3c(ccc(OC)c3C)C2=O)cc1 12879340 GZIQZGYERFODSL-YBEGLDIGSA-N 296.322 3.628 30 40 CHEB biogenic CN1C(=O)/C(=N/c2ccc3ccccc3c2)c2ccccc21 102458274 ZNCWAWTXQSKGOJ-CZIZESTLSA-N 286.334 3.937 30 40 CHEB CSc1ccc(/C=[N+](\[O-])c2ccccc2C)cc1 80304 FPGDGRPWMFTZHM-WJDWOHSUSA-N 257.358 3.978 30 40 CHEB O=C1/C(=C\c2ccccc2O)CC/C1=C\c1ccccc1O 346874 SWXUQQKBZLHYOF-UKVBVZPVSA-N 292.334 3.928 30 40 CHEB CC(=O)O/N=C/c1c2ccccc2cc2ccccc12 1593356 UJZASGHNICECFK-WOJGMQOQSA-N 263.296 3.890 30 40 CHEB CC[C@H](C)C(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1 12773518 BRWSWGLSERRZNJ-NSHDSACASA-N 299.399 3.590 30 40 CHEB Cc1n[nH]c2c1[C@@H](C)C1=C(C[C@H](c3cccs3)CC1=O)N2 18197830 NQFWDQMXEDUHLS-SCZZXKLOSA-N 299.399 3.709 30 40 CHEB Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC3)c(C)o1 28225528 QYFUCBSLOHCWFG-UHFFFAOYSA-N 286.356 3.571 30 40 CHEB Cc1ccc(/C=N/N=c2/[nH]c(-c3ccccc3)c(C)s2)o1 59193780 OVUJMNVQPXNRHK-LICLKQGHSA-N 297.383 3.888 30 40 CHEB Cc1cc(C(=O)[C@H](C#N)c2nc(C(C)C)cs2)c(C)o1 80457657 UVESXNWEIMEPRZ-LBPRGKRZSA-N 288.372 3.966 30 40 CHEB COc1cccc(/N=C/c2cc(C)c(O)c(C)c2)c1 108330650 YIXVOEYBOOARNR-LICLKQGHSA-N 255.317 3.768 30 40 CHEB CC[C@@H](C)Oc1ccc(NC(=O)C(C)(C)C)c(C#N)c1 225785588 FIFVZXOKCXAVHD-LLVKDONJSA-N 274.364 3.720 30 40 CHEB C=CCN1C(=O)S/C(=C/c2c(C)[nH]c3ccccc23)C1=O 409100469 NSTOKFJUNSPNAP-NTEUORMPSA-N 298.367 3.699 30 40 CHEB C=CC[C@@H]1CC(=O)C(/C(CC)=N\OC/C=C/Cl)=C(O)C1 1569999082 ZUXQXCGGQACYLR-IEYJHEQPSA-N 297.782 3.889 30 40 CHEB CSc1ccc(NC(=O)c2cccc(C)c2)cc1C#N 3104724 OORVVHJIIDMMEW-UHFFFAOYSA-N 282.368 3.841 30 40 CHEB CCC[C@](C)(O)C#C[C@](C)(O)c1ccc2ccccc2c1 3154476 DXMABHSRXYIDRB-OALUTQOASA-N 282.383 3.602 30 40 CHEB CCOC(=O)Nc1cccc(OCc2ccc(C#N)cc2)c1 3321996 XVYDLMVYSSPXSV-UHFFFAOYSA-N 296.326 3.706 30 40 CHEB N#Cc1cccc(NC(=O)c2c(F)cccc2Cl)c1 3603815 VYJMFGROLVYOBV-UHFFFAOYSA-N 274.682 3.603 30 40 CHEB CCOc1ccc(/C=N/Nc2ccc(F)cc2F)cc1 5162238 SJRZGDHZRHVBHM-VCHYOVAHSA-N 276.286 3.810 30 40 CHEB Cc1cc2ncn(Cc3ccc(C#N)cc3)c2cc1C 7785514 FVKATGCFSIVWDD-UHFFFAOYSA-N 261.328 3.573 30 40 CHEB N#Cc1c(Cl)cc(Cl)n2c1nc1ccccc12 13218812 CVTXAWOAZPMVBL-UHFFFAOYSA-N 262.099 3.666 30 40 CHEB O=C(/C=C/c1ccccc1O)c1ccccc1OC(F)F 51330027 ZKEOKRAAYOUXDW-MDZDMXLPSA-N 290.265 3.890 30 40 CHEB O=C1/C(=C\c2ccc(F)c(F)c2)COc2ccccc21 96305137 RRGAEVVQUWDQIN-XFFZJAGNSA-N 272.250 3.624 30 40 CHEB C#CCC[C@H](CC)OC(=O)C[C@@H](C)c1ccccc1OC 79111812 CESXXTCMKNIMRV-CABCVRRESA-N 288.387 3.924 30 40 CHEB O=C(c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F 101739361 WHBDESNGZAYNCE-UHFFFAOYSA-N 290.134 3.668 30 40 CHEB C=CCNC(=S)NC1c2ccccc2Oc2ccccc21 4614449 VKQMFQPHQSZLGD-UHFFFAOYSA-N 296.395 3.532 30 40 CHEB C=C(C)CN(CC)C(=S)Nc1c(C)cccc1C 5560709 PBNFTPJCBXFQRD-UHFFFAOYSA-N 262.422 3.898 30 40 CHEB CC(C)(C=O)c1cccc(OCc2ccccc2)c1 77273055 JZLCKKPJQXZUDI-UHFFFAOYSA-N 254.329 3.742 30 40 CHEB in-vitro CCc1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)cc1 44842368 IQFITFFSKFICQB-MDZDMXLPSA-N 295.338 3.786 30 40 CHEB CCCC[C@@H](CC)[C@H](O)C#Cc1ccc(OC)c(F)c1 95632207 DACWRBMQXVXWMU-GDBMZVCRSA-N 278.367 3.763 30 40 CHEB C=CCN(Cc1ccccc1)Cc1sc(C)nc1C 72296395 VFCRECFFJHDDHS-UHFFFAOYSA-N 272.417 3.948 30 40 CHEB Cc1ccc(/C(=N/C=C(Cl)Cl)N(C)C)cc1 5277246 UVOHVQLNIFWJAZ-QINSGFPZSA-N 257.164 3.580 30 40 CHEB CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=C\N(O)c1ccccc1 100367314 MGUFBGGZIPDVJW-WFDCWPTHSA-N 271.360 3.791 30 40 CHEB C[C@H](c1cccs1)N(C)C(=O)/C=C/c1ccccc1C#N 48249284 WUHLTOQYPZDRAB-WTNCMQEWSA-N 296.395 3.853 30 40 CHEB C#CCCCCCCCCC(=O)Nc1ccccn1 2323913 XPIDDPZCOMQBIY-UHFFFAOYSA-N 258.365 3.774 30 40 CHEB COc1cc(CNc2ccc(C#N)cc2)c2c(c1)C[C@@H](C)O2 95456992 PEXUCCSAXIFIFM-GFCCVEGCSA-N 294.354 3.502 30 40 CHEB Cc1ccccc1/N=C/c1cc2cccc(C)c2[nH]c1=O 17197995 DLBYWPGYVVIKDO-YBFXNURJSA-N 276.339 3.896 30 40 CHEB Cc1ccc(C#C[C@](C)(O)c2ccccc2)cc1Cl 95631642 ANOGYTJCWMOJEC-KRWDZBQOSA-N 270.759 3.908 30 40 CHEB N#Cc1c(Br)cccc1SC(F)(F)F 36533725 LPVPKZKZISEIIP-UHFFFAOYSA-N 282.084 3.933 30 40 CHEB CC(=O)/C(=C\c1ccc(Cl)cc1)C(=O)OC(C)(C)C 16138710 SKULMMNAQBXVKC-UKTHLTGXSA-N 280.751 3.654 30 40 CHEB CC1CCN(c2oc(-c3ccccc3F)nc2C#N)CC1 529187 HKTQMNIBQUGQPC-UHFFFAOYSA-N 285.322 3.589 30 40 CHEB COc1ccccc1[C@@]1(CC#N)CCO[C@@H](C(C)C)C1 520602 PPMCNHHTASMGPG-SJORKVTESA-N 273.376 3.682 30 40 CHEB COc1ccc(-c2cc(CC#N)n(-c3ccccc3)n2)cc1 481590 MVVYRZMYLBVBOU-UHFFFAOYSA-N 289.338 3.614 30 40 CHEB CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1C(C)C 1454637 IOOUVEOPQBAIHS-UHFFFAOYSA-N 293.366 3.894 30 40 CHEB N#Cc1cc([N+](=O)[O-])ccc1Oc1ccccc1Cl 3611784 OVUDUJKNHDOXEX-UHFFFAOYSA-N 274.663 3.912 30 40 CHEB C[C@@](C#N)(c1ccccc1)[C@](C)(C#N)c1ccccc1 3846994 CSTGLJBADQREHJ-QZTJIDSGSA-N 260.340 3.949 30 40 CHEB biogenic CC(=O)C1=C(O)[C@H](c2ccccc2)c2ccccc21 5051911 MJISEYLUTPGVJF-MRXNPFEDSA-N 250.297 3.690 30 40 CHEB C(=N/Nc1ccc2ccccc2n1)\c1cccs1 5332258 JAJLLNOFBUNSIC-XNTDXEJSSA-N 253.330 3.742 30 40 CHEB CC1=NOC(=O)/C1=C\c1ccc(-c2cccc(Cl)c2)o1 13110916 XFNPAIZZSYIWOY-JYRVWZFOSA-N 287.702 3.916 30 40 CHEB CC(=O)/C=C\c1ccc(OC(=O)/C=C/c2ccccc2)cc1 17127888 QUEMLRMRLGWHAV-LMEHAKNHSA-N 292.334 3.908 30 40 CHEB N#Cc1ccccc1OC(=O)CCc1ccccc1Cl 21358296 KUWSDOSJIVTYRH-UHFFFAOYSA-N 285.730 3.750 30 40 CHEB N#CCCCCOc1ccc(Br)c(F)c1 87430636 UVVFRLDTDREFKY-UHFFFAOYSA-N 272.117 3.661 30 40 CHEB Cc1cccc(/C=C2/Cc3c(O)cccc3C2=O)c1 96931937 CGLJVTGKDOGMRD-LCYFTJDESA-N 250.297 3.523 30 40 CHEB N#Cc1cccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1 575361661 CSDBORGFIFSGSK-UHFFFAOYSA-N 299.145 3.574 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1nccc2ccccc12 620312872 PHJGTMWFKMBQRA-GASCZTMLSA-N 278.355 3.558 30 40 CHEB Cc1cc(/C=N/c2cccc([N+](=O)[O-])c2)c(S)o1 224762 RONOANZKSXIUMM-NTUHNPAUSA-N 262.290 3.536 30 40 CHEB COc1ccccc1/C=C/C=C1\Oc2cc(O)ccc2C1=O 490265 JJYOJXMBKGPQDE-DIBUEWCDSA-N 294.306 3.573 30 40 CHEB biogenic CC(=O)c1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1 587380 AGFMMIUSENOBBN-MHWRWJLKSA-N 268.272 3.548 30 40 CHEB CSc1ccc(C(=O)C[n+]2cccc3ccccc32)cc1 1667438 ULHOQIFBRJGIKJ-UHFFFAOYSA-N 294.399 3.732 30 40 CHEB O=C(/C=C/N(c1ccccc1)c1ccccn1)C(F)(F)F 3305057 RXWQYXZWMIOFAP-PKNBQFBNSA-N 292.260 3.865 30 40 CHEB CCc1ccc2c(c1)/C(=N/Nc1ccc(Cl)cc1)C(=O)N2 8445935 QAURAHPQFYEOBO-UHFFFAOYSA-N 299.761 3.671 30 40 CHEB N#Cc1ccsc1NC(=O)c1ccc(F)cc1Cl 20442187 GOWVFXOGWBTUNZ-UHFFFAOYSA-N 280.711 3.665 30 40 CHEB COc1cccc2c1N(Cc1ccc(C#N)cc1)CCC2 31580977 QIXQHVSUISRWOJ-UHFFFAOYSA-N 278.355 3.520 30 40 CHEB FC(F)(F)c1cc([C@H]2CO2)cc(C(F)(F)F)c1 34184454 PWWXYDYIZYOBEG-MRVPVSSYSA-N 256.145 3.796 30 40 CHEB N#C[C@@H](c1ccc(Cl)c(Cl)c1)N1CCCC1 37355476 LKASVTNUQXFRLB-LBPRGKRZSA-N 255.148 3.654 30 40 CHEB C[C@@H](c1ccc(F)cc1)[S@@](=O)CCCC(C)(C)C#N 83079951 FMLVWECCVYWMTD-HXPMCKFVSA-N 281.396 3.965 30 40 CHEB COc1cc2c(cc1/C=N\c1ccc(C)c(C)c1)OCO2 409098714 OVUAMVRBVCYBSV-NVMNQCDNSA-N 283.327 3.791 30 40 CHEB N#Cc1ccc(SC2CCCCC2)c([N+](=O)[O-])c1 6224409 YFAJSGILWWOJLM-UHFFFAOYSA-N 262.334 3.891 30 40 CHEB N#Cc1cccc(COC(=O)c2cc(Cl)ccc2F)c1 7523265 CCPLQPGADXZCEX-UHFFFAOYSA-N 289.693 3.708 30 40 CHEB Cc1cccc(/N=C2/C(=O)Nc3c(Cl)cccc32)c1 13903208 YCYAZXMGVVIAFP-UHFFFAOYSA-N 270.719 3.721 30 40 CHEB [N-]=[N+]=Nc1ccc(SN2C(=O)c3ccccc3C2=O)cc1 16941429 LAHCMYYCRFQUHP-UHFFFAOYSA-N 296.311 3.932 30 40 CHEB C[C@@H](NCCCC#N)c1nc(-c2ccccc2)cs1 97108993 ZAWVVZSLMLXMHR-GFCCVEGCSA-N 271.389 3.764 30 40 CHEB C=CCOc1cccc(NC(=S)N[C@@H](C)CCC)c1 225383711 ROCNPIRZAREINX-LBPRGKRZSA-N 278.421 3.726 30 40 CHEB C=CCN(CC=C)C(=O)c1ccc(Cl)c(Cl)c1 29883 FLGZYXVZDQHQHI-UHFFFAOYSA-N 270.159 3.808 30 40 CHEB CCOc1ccc(/N=C/c2ccc(OC)cc2OC)cc1 6962592 UTYDKCMHRCMTFM-LDADJPATSA-N 285.343 3.853 30 40 CHEB C=CCn1c(C)nnc1SCc1ccccc1Cl 13989912 XPGKVYZZIJIINY-UHFFFAOYSA-N 279.796 3.718 30 40 CHEB CCCCC[C@@H](CN(C)C)C(=O)/C=C\c1cccc(O)c1 17106080 WZDGBYBTKNENBH-JNSOCZORSA-N 289.419 3.733 30 40 CHEB CCC(CC)(CCC#N)CN[C@@H]1CCOC(C)(C)C1 32517951 DRBVALVPBGKTAH-CQSZACIVSA-N 266.429 3.644 30 40 CHEB COc1c(Br)cc(-c2ccccc2)cc1C#N 57339982 ZIIRZNQJMRAKHB-UHFFFAOYSA-N 288.144 3.996 30 40 CHEB CCO[C@H](C)OCC#Cc1cc(Cl)cc(Cl)c1 95632903 FKMSMMZXFCJBMB-JTQLQIEISA-N 273.159 3.744 30 40 CHEB Cc1ncc(N=C(O)[C@@H](C)Oc2ccccc2)s1 330031821 DTLKWLAVINJUEB-SECBINFHSA-N 262.334 3.507 30 40 CHEB C=COCCCC(F)(F)C(F)(F)C(F)(F)F 1565661352 REDXOIBMSACKEA-UHFFFAOYSA-N 254.145 3.760 30 40 CHEB CCCCCCCCOc1cccc(OCC(=O)O)c1 3169604 GCDAQFHFCIJEER-UHFFFAOYSA-N 280.364 3.889 30 40 CHEB C=CCOc1ccc(CNCCCCCC)cc1OC 7261005 DLBNXPMVPSTCLR-UHFFFAOYSA-N 277.408 3.930 30 40 CHEB C[C@@H]1CCCCN1C(=O)c1cc(Cl)c(C#N)c(Cl)c1 59842985 YRGJUKCSLDXFAE-SECBINFHSA-N 297.185 3.880 30 40 CHEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccccc1[N+](=O)[O-] 5379138 CHGMNAGYYIIQPL-OQLLNIDSSA-N 285.259 3.562 30 40 CHEB C/C(=N\Nc1ccc(F)cc1)c1ccc(-n2ccnc2)cc1 7949160 ICCJVUPIKCNQDY-DEDYPNTBSA-N 294.333 3.848 30 40 CHEB C=CCOc1ccc(CN(C)C(=O)Nc2ccccc2)cc1 8919002 UWJRQYBOFREQCO-UHFFFAOYSA-N 296.370 3.915 30 40 CHEB CCCC[C@@H](CC)[C@H](O)C#Cc1ccc(F)c(F)c1 95631846 YXNYGNVXXPEIMW-CZUORRHYSA-N 266.331 3.894 30 40 CHEB Fc1cc2nc(C(F)(F)F)[nH]c2cc1C(F)(F)F 258329308 AMKPKOSAICIBKY-UHFFFAOYSA-N 272.123 3.740 30 40 CHEB C/C(=N/OC1=CC(=O)CC(C)(C)C1)c1ccccc1 5552826 JLOHYOHGXHDPON-ATVHPVEESA-N 257.333 3.700 30 40 CHEB CC(/C=N/Nc1ccccc1)=N\Nc1ccccc1 222916963 PBCYEYHNCCLWDT-UNZYHPAISA-N 252.321 3.572 30 40 CHEB Cc1sc(NC(=O)c2ccc(N(C)C)cc2)c(C#N)c1C 4304072 MVHSHVZOGBOPEI-UHFFFAOYSA-N 299.399 3.555 30 40 CHEB C=C(C)[C@H]1CCC(C)=C1COC(=O)c1ccncc1 526334 XJRKWXZLAWTTGH-CQSZACIVSA-N 257.333 3.541 30 40 CHEB biogenic CC(=O)c1cc(C#N)c(S[C@@H]2C=CCCC2)nc1C 48943 YKFZHACNQITAGF-CYBMUJFWSA-N 272.373 3.665 30 40 CHEB CCOc1ccccc1NC1=CC(=O)CC(C)(C)C1 186205 SDXDOOPSNKOHQV-UHFFFAOYSA-N 259.349 3.770 30 40 CHEB O=C(/C=C/c1ccc(Cl)cc1)[C@@]12CCCC[C@@H]1O2 4280655 DZUGPBOOSZGKFQ-AOEIMKSNSA-N 262.736 3.634 30 40 CHEB N#Cc1cccc(C(=O)N[C@@H]2CCSc3ccccc32)c1 5425872 WWFHRTHVWZEWFS-OAHLLOKOSA-N 294.379 3.525 30 40 CHEB COc1ccccc1/N=C/c1cc(C)c(O)c(C)c1 6825870 VVBNLGFCDNPTGV-LICLKQGHSA-N 255.317 3.768 30 40 CHEB C=CCN(C(=O)Nc1ccccc1)c1ccccc1 16138298 WQEDFYYALLLXAV-UHFFFAOYSA-N 252.317 3.911 30 40 CHEB Cc1cc(=O)oc2cc(Oc3ccccc3C#N)ccc12 20077526 HGYOHKRYLJAHRT-UHFFFAOYSA-N 277.279 3.765 30 40 CHEB CSc1ccc([C@@H](C)NC(=O)c2ccc(C#N)cc2)cc1 31694518 BOMDJJZNOFTRGU-GFCCVEGCSA-N 296.395 3.771 30 40 CHEB Cc1ncsc1C(=O)[C@@H](C#N)c1nc(C(C)C)cs1 78984934 ACGGTLBZYZGUJK-SECBINFHSA-N 291.401 3.522 30 40 CHEB CCN(C(=O)c1ccc(CC#N)cc1)c1ccccc1C 95442620 PHHDKZDLRBYMNQ-UHFFFAOYSA-N 278.355 3.728 30 40 CHEB CCn1c(C)cc(/C=N\c2ccc([N+](=O)[O-])cc2)c1C 409095865 IUGKOLHVLSUEHR-YBEGLDIGSA-N 271.320 3.784 30 40 CHEB CCCC[C@H]1CCC[S@+](c2cc(O)ccc2O)C1 4084792 JJHMEXRLDBFMEI-KPZWWZAWSA-O 267.414 3.675 30 40 CHEB CCn1c(/N=C/c2cccs2)nc2ccccc21 4663658 MCQWWBAAICKSLI-XNTDXEJSSA-N 255.346 3.868 30 40 CHEB N#Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 7855743 KNQPFCHTSMQQEY-UHFFFAOYSA-N 288.690 3.699 30 40 CHEB Cc1noc2c1[C@H](c1ccccc1)C1=C(CCCC1=O)N2 13719797 INAYZKGIHICFGG-HNNXBMFYSA-N 280.327 3.548 30 40 CHEB N#C[C@H](C(=S)S)c1ncc(C(F)(F)F)cc1Cl 91696095 LOWBRUHLENFMNJ-YFKPBYRVSA-N 296.726 3.618 30 40 CHEB CC1(C)OB(c2cccc3c2[nH]c2ccccc23)OC1(C)C 694977888 LJHNBACDLZYSIS-UHFFFAOYSA-N 293.175 3.620 30 40 CHEB CC(C)(C)c1cc(COC[C@@H]2CO2)cc(C(C)(C)C)c1O 155542 GRLAJGAEYISQST-CYBMUJFWSA-N 292.419 3.903 30 40 CHEB Nc1c(Cl)cc(/N=C/c2cccnc2)cc1Cl 494862 CHYZOJOBVIFHQX-REZTVBANSA-N 266.131 3.721 30 40 CHEB C[C@@]1(C(=O)N2c3ccccc3C=C[C@@H]2C#N)C[C@@H]2C=C[C@H]1C2 5046118 AMWAJWADXUTYQD-PSFFPDNBSA-N 290.366 3.541 30 40 CHEB N#Cc1ccc(-c2ccc(Oc3cnccn3)cc2)cc1 5262203 LTGAVMCAHMFZEQ-UHFFFAOYSA-N 273.295 3.808 30 40 CHEB C[C@H](NC(=O)/C=C/c1ccc(C#N)cc1)c1cccs1 9836340 QAQHBFCXFMJSMR-BCPZQOPPSA-N 282.368 3.510 30 40 CHEB C[C@@H]1C[C@H]1c1ccc(CN(c2ccc(C#N)cn2)C2CC2)o1 42103228 HSQLCJHPFQYRRD-MLGOLLRUSA-N 293.370 3.839 30 40 CHEB CCOc1ccc(C/N=C/c2ccccc2O)cc1OCC 57411756 DFXFJVOMKMLNOT-CPNJWEJPSA-N 299.370 3.809 30 40 CHEB C/C(=N/c1ccc(F)cc1)C1C(=O)c2ccccc2C1=O 104223516 HXFSOBUOZFWBMD-GRSHGNNSSA-N 281.286 3.614 30 40 CHEB CCOc1ccc(C)c2sc(NN=C(C)C)nc12 216876455 PUQRYARNTRPIAW-UHFFFAOYSA-N 263.366 3.811 30 40 CHEB CCOc1c(N)cc(C#N)n1Cc1cccc2ccccc12 225873899 MOPNOFYGQWXJAN-UHFFFAOYSA-N 291.354 3.542 30 40 CHEB CC(C)n1c(C#N)cc(N)c1Oc1cccc(Cl)c1 225881581 CWJWDGOSWSTHQI-UHFFFAOYSA-N 275.739 3.969 30 40 CHEB C#Cc1cccc(NC(=O)c2ccccc2SCC#N)c1 23010121 AYAAZMVKSAVKJR-UHFFFAOYSA-N 292.363 3.536 30 40 CHEB Cc1nc2scc(C)n2c1/C=N/OCc1ccccc1 10840506 WGIUKCVVYREKSF-LZYBPNLTSA-N 285.372 3.563 30 40 CHEB O=C1C(Cl)=C(Cl)[C@]2(Cl)[C@@H]3CC[C@H](C3)[C@@]12Cl 104107268 GWBBBAHMVVGLCO-YSUNZFGCSA-N 285.985 3.643 30 40 CHEB COc1cc(/C=C/C(=O)c2ccccc2)cc(Cl)c1O 12978648 XJXLWNVWMIVZOT-BQYQJAHWSA-N 288.730 3.950 30 40 CHEB O=[N+]([O-])c1cccc(N/N=C/c2ccc3ncccc3c2)c1 5692750 OFBIQERJRIUHGU-WOJGMQOQSA-N 292.298 3.589 30 40 CHEB CC[C@H]1S/C(=N\c2ccc(Cl)cc2Cl)NC1=O 8326503 BVUSERZPZOAIFO-SECBINFHSA-N 289.187 3.623 30 40 CHEB COc1ccc(C/N=C/c2cccn2-c2nccs2)cc1 1407071 AWRLDYAJGBLCQK-SFQUDFHCSA-N 297.383 3.562 30 40 CHEB C[C@@H]1CCCCN1CC#C[C@@]1(C)CCCC(C)(C)O1 15079614 RRUDIIVBXNZDGC-NVXWUHKLSA-N 263.425 3.602 30 40 CHEB CC1(C)OC(C)(C)/C(=C/c2ccc(Cl)cc2)C1=O 382005 OMDWSHFCAAJUGZ-FMIVXFBMSA-N 264.752 3.880 30 40 CHEB CN(C)c1ccc(/C=C/C(=O)Cc2ccccc2)cc1 1872827 RXLZFBYRJAVAHZ-JLHYYAGUSA-N 265.356 3.578 30 40 CHEB C=C(C)C(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2 3999088 IPFPWXSNYMVBKQ-UHFFFAOYSA-N 257.333 3.776 30 40 CHEB biogenic Cc1cccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)c1 6867157 BGHVPNCRFANDMU-CMDGGOBGSA-N 267.284 3.799 30 40 CHEB CCOc1cccc(/C=N/c2cc(OC)ccc2C)c1O 44835987 NSCUQYWHFMUOJI-WOJGMQOQSA-N 285.343 3.859 30 40 CHEB C=CCn1c(SCC(=C)Cl)nnc1-c1ccco1 48398021 RZQSOLUCCLRONA-UHFFFAOYSA-N 281.768 3.569 30 40 CHEB C[Si](C)(C)C#Cc1cccc(F)c1Br 169806299 JLOOQTMERRKNJV-UHFFFAOYSA-N 271.205 3.817 30 40 CHEB CC[C@H](C)n1nc(OCc2cc(C)ccc2C)c(C#N)c1N 225833763 IHRRIRKGCZKNFR-ZDUSSCGKSA-N 298.390 3.504 30 40 CHEB CC(=O)Nc1ccc(-c2csc(NN=C(C)C)n2)cc1 6562785 NZHCBWXLWDYHKZ-UHFFFAOYSA-N 288.376 3.576 30 40 CHEB O=C(/C=C\[C@H]1NC=Cc2ccccc21)c1ccccc1 104119751 ZLAKNSZDPIKOFF-QXPKXGMISA-N 261.324 3.741 30 40 CHEB N#C[C@@H]1[C@H]2C[C@H]3[C@@H]1[C@@H]3[C@@H]2c1ccc(Br)cc1 104105719 CNVRHLPCLSZXRL-FDFVQJQPSA-N 274.161 3.568 30 40 CHEB CC(C)C[C@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)O 100366604 ZDKBDLUPBIVDFF-OTVDZRLGSA-N 278.392 3.685 30 40 CHEB CC(C)c1ccc2c(c1)/C(=N/Nc1ccccc1)C(=O)N2 58625430 LIHOIIOCSCTMEJ-UHFFFAOYSA-N 279.343 3.578 30 40 CHEB C=CCOc1ccc(/C=C2/COc3ccccc3C2=O)cc1 3582484 PQFAKKPQFQYRBM-QINSGFPZSA-N 292.334 3.910 30 40 CHEB C[C@]12C=CC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 4074121 DKVSUQWCZQBWCP-QAGGRKNESA-N 282.383 3.639 30 40 CHEB biogenic,in-vitro N#CCSc1nccc(/C=C/c2ccc(Cl)cc2)n1 5344351 JCZWEYWCCNDIFH-ZZXKWVIFSA-N 287.775 3.916 30 40 CHEB C[C@@H](/C=N/Nc1nc2ccccc2[nH]1)c1ccccc1 4864199 LBGQVLARMMBDQC-OOIIIRTPSA-N 264.332 3.764 30 40 CHEB O=C1/C(=C\c2cccnc2)CSc2ccc(F)cc21 96765526 MSVCHUUHBXBVPH-WDZFZDKYSA-N 271.316 3.593 30 40 CHEB COc1ccc(C)cc1N/C=C/C(=O)c1ccc(F)cc1 409068263 KYJWCKPGTSEWHU-MDZDMXLPSA-N 285.318 3.951 30 40 CHEB Cc1cc(/C=N\c2ccc(Cl)c(C(=O)O)c2)c(C)n1C 408778914 ZQIQWCHTSXALFF-IUXPMGMMSA-N 290.750 3.744 30 40 CHEB C#CCOC(=O)c1ccc2nc(-c3ccccc3)sc2c1 73635072 WDFPNEVFLCNNJR-UHFFFAOYSA-N 293.347 3.753 30 40 CHEB Cc1cc(Br)ccc1-c1ccc(/C=N/O)o1 40537918 ZZXNLVPYHIKZLF-VGOFMYFVSA-N 280.121 3.826 30 40 CHEB CCn1cc(C(=O)[C@H](C#N)c2ccccn2)c2ccccc21 49456712 IWJWZYNIJNQMOV-CQSZACIVSA-N 289.338 3.546 30 40 CHEB CC1(C)C[C@H](O)c2cc(N[C@H]3CCC[C@H](C#N)C3)ccc21 252498830 RNBKJNTXQNBLLB-DCGLDWPTSA-N 284.403 3.896 30 40 CHEB N#Cc1ccc(C(=O)CCc2ccccc2)cc1F 575361947 TYNQOJAKJWZFCT-UHFFFAOYSA-N 253.276 3.513 30 40 CHEB Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1C 8125749 QUDHCLRREVPKKP-UHFFFAOYSA-N 264.328 3.622 30 40 CHEB CC(C)/N=C/c1c(O)ccc2oc3c(c12)CCCC3 100086710 YYKPHSFULFMFLS-RQZCQDPDSA-N 257.333 3.845 30 40 CHEB Cc1cccc(C(=O)Nc2ccc(C#N)c(Cl)c2)c1 30305 DYEZJUSYQNGQHI-UHFFFAOYSA-N 270.719 3.772 30 40 CHEB CC(=O)c1ccc(N/N=C2\Sc3ccccc3C2=O)cc1 48232 JSDARVVHMOKMIE-VLGSPTGOSA-N 296.351 3.603 30 40 CHEB O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CCc2ccccc21 4826212 AWXLDILHUGGCBX-GXDHUFHOSA-N 279.295 3.807 30 40 CHEB C/C(=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C1CC1 5788754 IXLWBQGBCAUUAF-FRKPEAEDSA-N 287.241 3.811 30 40 CHEB Cc1ccc(C(=O)/C=C/Nc2cccc(F)c2)cc1 17087093 SVBSMRXMSNHSRB-MDZDMXLPSA-N 255.292 3.943 30 40 CHEB CCN(CC)CC(C)(C)C(=O)/C=C\c1ccccc1 31792862 LUJNEZVNTVCHEC-SEYXRHQNSA-N 259.393 3.637 30 40 CHEB N#Cc1cccc(NC(=O)N2CCC[C@H]2c2ccsc2)c1 44936999 KXAVJSDVHQGPIX-HNNXBMFYSA-N 297.383 3.989 30 40 CHEB Cc1ccccc1/C=C1/Cc2c(O)cccc2C1=O 96931927 BYDHUOKHRIRHPN-LCYFTJDESA-N 250.297 3.523 30 40 CHEB Cc1ccc2sc(B3OC(C)(C)C(C)(C)O3)cc2c1 197043701 BHSBBJIPUAUESF-UHFFFAOYSA-N 274.194 3.509 30 40 CHEB N#Cc1cccn1-c1ccc(Br)cc1Cl 223730913 DIHUTRKHOHIYRM-UHFFFAOYSA-N 281.540 3.765 30 40 CHEB CCCCn1c(C#N)cc(N)c1Cc1cccc(Cl)c1 225852035 IFJDEAPUXFXUCU-UHFFFAOYSA-N 287.794 3.986 30 40 CHEB O=[N+]([O-])c1cc(/C=N/c2ccc(F)c(Cl)c2)ccc1O 408903930 BIZDJCAYJKPUER-FRKPEAEDSA-N 294.669 3.844 30 40 CHEB NC(=O)c1ccccc1/N=C/c1ccc(Cl)cc1Cl 298240 MHEZPIZBUVAKTJ-QGMBQPNBSA-N 293.153 3.843 30 40 CHEB N#Cc1ccc(-c2nc(-c3c(F)cccc3F)no2)cc1 426177 YTHPMQNFEFMABN-UHFFFAOYSA-N 283.237 3.553 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccc(F)cc2F)cc1O 6930933 RTFYSTWYQDQPBZ-QHHAFSJGSA-N 290.265 3.575 30 40 CHEB C=CC[C@@]1(Nc2ccccc2)C[C@H](C)N(C)C[C@@H]1C 13617793 VNEVZWHHGRSVRH-YQQAZPJKSA-N 258.409 3.774 30 40 CHEB O=C(/C=C/c1c[nH]c2ccccc12)c1ccccc1[N+](=O)[O-] 16952486 JNNUTZGFJVOGBY-MDZDMXLPSA-N 292.294 3.972 30 40 CHEB CCCCn1c([C@@H](C)OCCC#N)nc2ccccc21 27792431 MWBCVHXURUDAGX-CYBMUJFWSA-N 271.364 3.828 30 40 CHEB Cc1nc(Cl)c(C#N)c(C(F)(F)F)c1Br 29753731 XLXFMVBEEQECPA-UHFFFAOYSA-N 299.477 3.696 30 40 CHEB COc1ccccc1/C=C/C(=O)c1ccc(C)cc1 32107544 AAOUCIAJNNOCQT-VAWYXSNFSA-N 252.313 3.900 30 40 CHEB C#Cc1cccc(NC(=O)N2C[C@H](C)CCC[C@H]2C)c1 76069055 XXTXJURRJCMGSG-ZIAGYGMSSA-N 270.376 3.710 30 40 CHEB C#CC[C@H](NCc1ccc(F)c(F)c1)c1ccccc1 95441238 SRZZDLKKFPZGHQ-KRWDZBQOSA-N 271.310 3.819 30 40 CHEB CCC(=O)Nc1ccc(/N=C/c2cccs2)cc1 100384269 AXXKJTDQFSLVHV-XNTDXEJSSA-N 258.346 3.847 30 40 CHEB C=C(C)CSc1nc2sc(C)c(C)c2c(=O)n1CC 531502 LUDVFGNFGLRICC-UHFFFAOYSA-N 294.445 3.763 30 40 CHEB C=C[C@@H](C#N)OP1(=O)OCC(CC)(CCCC)CO1 1653111 OFXXQWWIBUXZID-GLIABKTBSA-N 287.296 3.823 30 40 CHEB O=C1C2=C(C=CC2)C1(c1ccccc1)c1ccccc1 1684252 YMDIEQVVPISBAM-UHFFFAOYSA-N 258.320 3.812 30 40 CHEB CSc1cccc(NC(=O)c2ccc(C#N)cc2)c1 3548790 VVWGQJSXPLHPIQ-UHFFFAOYSA-N 268.341 3.532 30 40 CHEB Oc1ccccc1[C@H](C#Cc1ccccc1)N1CCCCC1 4104349 WQYWURJMEQYSQM-IBGZPJMESA-N 291.394 3.971 30 40 CHEB N#Cc1cccc(COc2ccc(Cl)cc2C=O)c1 15423237 YAOZSCJOIWUVNL-UHFFFAOYSA-N 271.703 3.603 30 40 CHEB N#Cc1ccccc1COc1cccc2cccnc12 20296959 CBDGQPAKMIELEN-UHFFFAOYSA-N 260.296 3.685 30 40 CHEB COc1ccc(Cl)cc1C=C1C(=O)c2ccccc2C1=O 53091045 CAMHANRVLAYEER-UHFFFAOYSA-N 298.725 3.811 30 40 CHEB O=C(/C=C/c1cccc(Br)c1)c1ccco1 71977216 ALEXOHUGRROEJA-VOTSOKGWSA-N 277.117 3.938 30 40 CHEB CC(C)(C)OC(=O)N1CCC(c2cccc(C#N)c2)CC1 75907461 SNWFMDUMSYVCMB-UHFFFAOYSA-N 286.375 3.673 30 40 CHEB C=CCc1cc(C(=O)NCc2ccccc2C)ccc1OC 408706022 SXFPSKVCMXWYFE-UHFFFAOYSA-N 295.382 3.662 30 40 CHEB C[C@H](c1ccco1)N(C(=O)c1cccc(C#N)c1)C1CC1 56181843 FOFWSYHFDRFXGV-GFCCVEGCSA-N 280.327 3.517 30 40 CHEB Cc1ccc2[nH]c(S[C@H]3/C(=N\O)[C@H]4CC[C@@H]3C4)nc2c1 100965076 HQXBQWFDZCXEJQ-BPTJAWSLSA-N 287.388 3.592 30 40 CHEB N#C[C@@]1(c2nc3ccccc3[nH]2)C[C@@H]1c1cccs1 6188405 AHDAPILDWDOCPV-BMIGLBTASA-N 265.341 3.573 30 40 CHEB O=C(O)c1cccc(N/N=C/c2cccc3ccccc23)c1 5163293 YEPCPEZPZQGHQC-XDHOZWIPSA-N 290.322 3.984 30 40 CHEB C=CCn1c(SCC(=O)c2ccc[nH]2)nc2ccccc21 4485636 LMNGMRRVTOMWHP-UHFFFAOYSA-N 297.383 3.525 30 40 CHEB CCN(Cc1ccccc1OCC(C)C)C[C@H](C)C#N 72313431 RAHYOQUEWXPWBH-OAHLLOKOSA-N 274.408 3.703 30 40 CHEB COc1ccc2c(c1)CC/C(=C\c1cccc(O)c1)C2=O 33466948 YCJRLQLBVQTRKV-NTEUORMPSA-N 280.323 3.613 30 40 CHEB N#Cc1cc(N)c(Oc2ccccc2)n1C1CCCC1 225878664 MJCLLGDYVPHYMA-UHFFFAOYSA-N 267.332 3.849 30 40 CHEB N#CCc1c[nH]c2c(OCc3ccccc3)cccc12 96909831 UOLVQYDUVGYHNA-UHFFFAOYSA-N 262.312 3.813 30 40 CHEB O=C(C=C1SCCCS1)/C=C/c1ccco1 16430044 BLUNVAWQGVVNMY-SNAWJCMRSA-N 252.360 3.573 30 40 CHEB C/C(=N\c1c2ccccc2nc2ccccc12)N(C)C 18023096 XDBBURYSKRHHLN-LDADJPATSA-N 263.344 4.000 30 40 CHEB C=C1CCC(NC(=O)CCc2ccc(SC)cc2)CC1 618255971 BIIGHYODBOSJTN-UHFFFAOYSA-N 289.444 3.956 30 40 CHEB Cn1ccnc1S/C=C/C(=O)c1ccc(Cl)cc1 174164 BHHQHFOXDICWSR-RMKNXTFCSA-N 278.764 3.562 30 40 CHEB Cc1cccc(Cn2nc(C(C)(C)C)c(CCC#N)c2O)c1 101609505 OGHCMNMAFZYZJS-UHFFFAOYSA-N 297.402 3.699 30 40 CHEB CCC(=O)[C@@H](C#N)[C@H](c1ccco1)c1ccccc1OC 546235 YCRNBNOENAWLRS-CXAGYDPISA-N 283.327 3.539 30 40 CHEB CC/N=C(/Nc1ccc(Cl)cc1)c1cccnc1 4051864 CKXPFLFSWWFUER-UHFFFAOYSA-N 259.740 3.614 30 40 CHEB O=[N+]([O-])c1ccc(/N=C/c2ccccn2)c(C(F)(F)F)c1 4964240 FNGJBAOUXHLSAG-QGMBQPNBSA-N 295.220 3.759 30 40 CHEB Cc1c([S+](C)C)c2ccccn2c1C(=O)c1ccccc1 5378284 IQHYQWNNZNBRGM-UHFFFAOYSA-N 296.415 3.716 30 40 CHEB C/C(CCc1ccccc1)=N\NC(=S)Nc1ccccc1 16137160 OCYWOSRNCJDFEL-XMHGGMMESA-N 297.427 3.982 30 40 CHEB N/N=C(/C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 16400108 QWQPNQVXHAZZGR-QGOAFFKASA-N 293.153 3.539 30 40 CHEB CC[C@@H](C)C/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16927855 IDWRVKRTUHQZTE-QFPXSISXSA-N 294.311 3.727 30 40 CHEB FC(F)(F)c1cc([C@@H]2CO2)cc(C(F)(F)F)c1 34184453 PWWXYDYIZYOBEG-QMMMGPOBSA-N 256.145 3.796 30 40 CHEB N#Cc1c(Cl)nc2c(c1-c1ccccc1F)CCC2 41408238 FXFXFQUCCOTMOB-UHFFFAOYSA-N 272.710 3.901 30 40 CHEB CSC(=S)Nc1sc2c(c1C#N)CCCC2 71328550 TUVSFWHUXDMQHO-UHFFFAOYSA-N 268.432 3.558 30 40 CHEB CCCCCCCCCCCCCOC(=O)CN 84654505 DCJBZGHUKSZLLX-UHFFFAOYSA-N 257.418 3.799 30 40 CHEB in-vitro O=C(/C=C/Nc1ccc(C(F)(F)F)cc1)C(F)(F)F 100405247 GAADWVYOBUOUJB-AATRIKPKSA-N 283.171 3.762 30 40 CHEB C=CCCCCCCCCC1OCC(C)([N+](=O)[O-])CO1 1589807 NHLJWEPPPHTLEQ-UHFFFAOYSA-N 285.384 3.702 30 40 CHEB N#CC1(Nc2ccc(Br)cc2)CCCC1 1675862 WGSHEWFMWCELQT-UHFFFAOYSA-N 265.154 3.697 30 40 CHEB Fc1c(F)c(F)c(N/N=C/c2ccccc2)c(F)c1F 6529060 AYORBCRJLGCKSW-KPSZGOFPSA-N 286.203 3.828 30 40 CHEB C=CC[C@]1(Nc2ccccc2)C[C@H](C)N(C)C[C@@H]1C 1306548 VNEVZWHHGRSVRH-ZOBUZTSGSA-N 258.409 3.774 30 40 CHEB N#Cc1c(CN2CCC[C@@H]3CCCC[C@@H]32)cn2ccccc12 84606657 YYRLZABUYCDBIF-YJBOKZPZSA-N 293.414 3.966 30 40 CHEB CCN(C[C@H](C)C#N)C(=O)Nc1cc(C)cc2cccnc12 92146589 XZQSDXOFMKDKLR-CYBMUJFWSA-N 296.374 3.557 30 40 CHEB CCOc1ccc(/C=N/N2[C@@H](C)CCC[C@H]2C)cc1 18176387 RJGVCVSDSYAGKX-DOWDVJJFSA-N 260.381 3.682 30 40 CHEB CSc1c(Cl)cccc1NC(=O)N(C)[C@H](C)CC#N 86300213 YDWDVDHSXJNNDS-SECBINFHSA-N 297.811 3.828 30 40 CHEB N#CC1(c2ccc(F)cc2Br)CCCC1 260012943 AUDGBLDLMOLHHW-UHFFFAOYSA-N 268.129 3.924 30 40 CHEB N#Cc1cccc(OCc2ccc(F)cc2Cl)c1 19805091 CHKOVKNIRWJPQJ-UHFFFAOYSA-N 261.683 3.930 30 40 CHEB Cc1[nH]c2ccc(-c3nnc(SCCC#N)o3)cc2c1C 4698148 NQIWZZHICUZKAO-UHFFFAOYSA-N 298.371 3.841 30 40 CHEB CC(C)(C)C(=O)Nc1ccc(Oc2cccc(C#N)c2)nc1 40090724 COYHCDPIGVXDGB-UHFFFAOYSA-N 295.342 3.730 30 40 CHEB COc1ccc(/N=C/c2ccc3ncccc3c2)cc1 178332 WQTDKYKBQNRGID-XDHOZWIPSA-N 262.312 3.994 30 40 CHEB N#Cc1c(Cl)nc(-c2ccco2)c2c1CCCC2 499202 OQDAEFRCGWELFD-UHFFFAOYSA-N 258.708 3.745 30 40 CHEB C=CCn1nc(-c2ccccc2)c(-c2ccccc2)n1 1570767 HXDLYZNPHBYIHW-UHFFFAOYSA-N 261.328 3.798 30 40 CHEB CCOc1ccc(/C=N/N2[C@H](C)CCC[C@H]2C)cc1 5505626 RJGVCVSDSYAGKX-CNIAIOPBSA-N 260.381 3.682 30 40 CHEB Cc1ccc(/N=C(\S)N(CCC#N)C(C)C)cc1C 6488060 KYQJLKSQOZXGLR-UHFFFAOYSA-N 275.421 3.845 30 40 CHEB Cc1nc2ccccc2nc1N[C@@H](C)c1ccc(C#N)cc1 42099774 FLSALDYICFVAKU-LBPRGKRZSA-N 288.354 3.983 30 40 CHEB Cc1nc(-c2ccc(CNc3ccc(C#N)cn3)o2)cs1 58356403 ALIFQJROXYCCQI-UHFFFAOYSA-N 296.355 3.590 30 40 CHEB CCCCCCCCNC(=S)NNc1ccccc1 100980418 YDFUNPRAZFDPOY-UHFFFAOYSA-N 279.453 3.838 30 40 CHEB CCCCN(CCCC)[C@@H]1/C(=N\O)[C@@H]2C[C@@H]1[C@H]1CC=C[C@@H]12 104236610 OTNPUKYFSDSEGB-QMVNKIQYSA-N 290.451 3.929 30 40 CHEB CN/N=C1\CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 105294460 SBVFQTNRIXLYNI-WOTPKBCASA-N 298.430 3.824 30 40 CHEB C=CCCC(=O)N1CCCC[C@H](c2ccc(F)cc2)C1 206670274 WYKCRYRGYKZPGR-HNNXBMFYSA-N 275.367 3.888 30 40 CHEB N#CCc1ccc(NC(=S)NCCC2=CCCCC2)cc1 225354442 OAMMCWZPNNOVGJ-UHFFFAOYSA-N 299.443 3.930 30 40 CHEB CCc1ccccc1NC(=O)[C@@H](C#N)Cc1cccs1 419694 UYJAVGIYKJRBDG-CYBMUJFWSA-N 284.384 3.631 30 40 CHEB Cc1ccc(/C=C/C(=O)Nc2sc(C)c(C)c2C#N)o1 2749852 OSRKWWLDLUMZBO-VOTSOKGWSA-N 286.356 3.790 30 40 CHEB Cc1ccc(C(=O)/C=C/Nc2cc(C)ccc2O)cc1 4663529 VNKCLXJUXHFUCW-MDZDMXLPSA-N 267.328 3.818 30 40 CHEB [O-]/[N+](=C\c1ccccc1)Cc1ccccc1Br 12959482 DPFWMDSTRHISSU-YBEGLDIGSA-N 290.160 3.579 30 40 CHEB C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccncc1 32100414 YKUBNMIQHCDAJI-ACCUITESSA-N 252.317 3.589 30 40 CHEB CSCc1cccc(NC(=O)N(C)[C@@H](C)CC#N)c1C 95964703 DWINHCDGPXKTDF-NSHDSACASA-N 291.420 3.624 30 40 CHEB C=CCCC(=O)c1cc(C(F)(F)F)ccc1OC 575360010 BMEYHBUBGLLHOH-UHFFFAOYSA-N 258.239 3.863 30 40 CHEB C=CCN(CC(=O)Nc1ccc(C)cc1)c1ccccc1 3342740 DIZSAIYUTRIQSV-UHFFFAOYSA-N 280.371 3.626 30 40 CHEB COc1ccc(C(=O)/C=C/c2ccccc2)cc1OC 4834708 DJUDWUHRZBILKP-CSKARUKUSA-N 268.312 3.600 30 40 CHEB C=CCNC(=S)Nc1nc2c(ccc3ccccc32)s1 5631257 SDDZZMTYVSSCHH-UHFFFAOYSA-N 299.424 3.922 30 40 CHEB COc1cccc(/C=C/C(=O)c2ccc(C)o2)c1OC 14187506 RKFUYVPHYBKMSJ-CMDGGOBGSA-N 272.300 3.501 30 40 CHEB O=C(/C=C/c1cccs1)c1ccccc1[N+](=O)[O-] 17025273 HYLJONDFUAQNMX-BQYQJAHWSA-N 259.286 3.552 30 40 CHEB O/N=C1\CCC=CCC[C@@H]1N1CC[C@@H]2CCCC[C@@H]2C1 17993387 UJVSNQMAKPILBN-UIDGGEMHSA-N 276.424 3.828 30 40 CHEB C[C@H](NC(=O)C1(C#N)CCCC1)c1ccccc1Cl 40468674 PKVNZHUNYBTVIQ-NSHDSACASA-N 276.767 3.601 30 40 CHEB CCC[C@H](C#N)NC(=O)c1cccc(-c2csc(C)n2)c1 76065728 MCXXHTSFTGCFMR-CQSZACIVSA-N 299.399 3.541 30 40 CHEB C=CCOc1ccc(C(=O)N(C)[C@@H](C)c2ccco2)cc1 84661176 SSYSDRJQNPISNQ-ZDUSSCGKSA-N 285.343 3.678 30 40 CHEB Cc1ccc(C[C@@H](C#N)C(=O)Nc2cccc(C)c2C)o1 96346201 LCAFOOIWPFLPSI-AWEZNQCLSA-N 282.343 3.526 30 40 CHEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\Nc1ccc(N)cc1 100362980 MIMWRPTUCQUBNS-URPBKQNGSA-N 270.376 3.590 30 40 CHEB N#Cc1c(C2CCCCC2)nn(Cc2ccccc2F)c1N 225840925 BNOMZVQAUFWUOI-UHFFFAOYSA-N 298.365 3.572 30 40 CHEB COc1ccc(O)c(/C=N/c2ccc(C)cc2C)c1 293416 RAUYCOWXMYREHC-LICLKQGHSA-N 255.317 3.768 30 40 CHEB Cc1ccc(NC(=S)N/N=C/c2ccc(C)o2)c(C)c1 3577188 JANUJSYRWFEWSA-CXUHLZMHSA-N 287.388 3.525 30 40 CHEB CO/N=C1\C[C@H](C)Cc2nnc(-c3ccc(F)c(C)c3)cc21 5212287 CUSRGEAFLNBMJW-GVLHCBDOSA-N 299.349 3.524 30 40 CHEB Cc1cccc(OCCCC(=O)Nc2cccc(C#N)c2)c1 6867738 GNVCHWPUPWWRJK-UHFFFAOYSA-N 294.354 3.664 30 40 CHEB C=CCNc1nc(-c2ccc(NC(C)=O)cc2F)cs1 8225442 FZOPKLHXCHPMHO-UHFFFAOYSA-N 291.351 3.506 30 40 CHEB COc1ccc([C@@H]2C[C@@H]2/C(=N/O)c2ccccc2)cc1 13142430 SVZRWBOWZMYECF-WZEOOOLQSA-N 267.328 3.677 30 40 CHEB CN/N=C1\CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C 17059556 SBVFQTNRIXLYNI-MNUJHDEBSA-N 298.430 3.824 30 40 CHEB CO/N=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 17696610 MVKGDHBJUOEZQS-LICLKQGHSA-N 263.381 3.968 30 40 CHEB CC[C@@H](C)C[C@@](C)(O)C#Cc1cc(F)cc(F)c1 95631882 WPPSKVNMWVRQCJ-ABAIWWIYSA-N 252.304 3.504 30 40 CHEB Cc1ccc(NC(=O)/C=C2\C(=O)[C@]3(C)CC[C@@H]2C3(C)C)cc1 100362768 SJAXRTFNCRLXAP-KWWMIRDASA-N 297.398 3.885 30 40 CHEB CCCCCCCCCCCC(=O)CN1CCOCC1 100692033 CTZASDMLWXOWFE-UHFFFAOYSA-N 283.456 3.809 30 40 CHEB Cc1occc1SCc1nnc(-c2ccc(C#N)cc2)o1 131433547 RCPOGUZSKICKIZ-UHFFFAOYSA-N 297.339 3.802 30 40 CHEB C=CCOC(=O)c1cccc(OCc2ccccc2F)c1 216799955 LPZLTQQDWZZSTQ-UHFFFAOYSA-N 286.302 3.748 30 40 CHEB COc1cccc(/C=N\c2ccccc2O)c1OC(C)C 409017863 VZOJPTUYHKFEBP-WQRHYEAKSA-N 285.343 3.939 30 40 CHEB Cc1ccc(-n2c(C)cc(/C=N/N(C)C)c2C)cc1C 3193041 YSIISGPZSOOKQZ-WOJGMQOQSA-N 269.392 3.606 30 40 CHEB CCOc1ccc(/C=N/Nc2ccc(F)cc2F)c(O)c1 4925083 UYDSTCKSGUMAOD-GIJQJNRQSA-N 292.285 3.515 30 40 CHEB Cc1ccc(O)c(/C=N/Nc2cccc3cccnc23)c1 5362580 QIAHFZWWUXEEMD-YBFXNURJSA-N 277.327 3.695 30 40 CHEB Fc1cccc(/C=N/Nc2ccc(C(F)(F)F)cn2)c1 6831004 MHKIKSKKZYVSDQ-FBCYGCLPSA-N 283.228 3.686 30 40 CHEB O/N=C\c1ccc(OCc2ccccc2)c(Cl)c1 6927460 DZNFKQMOUAEDRF-SXGWCWSVSA-N 261.708 3.727 30 40 CHEB COc1cc(C#N)ccc1OCCOc1cc(C)cc(C)c1 7470575 RWRHENWWIZPSGY-UHFFFAOYSA-N 297.354 3.642 30 40 CHEB CN(/N=N/c1ccccc1C#N)c1ccccc1C#N 18091271 DIBPLLICXLYNCI-VHEBQXMUSA-N 261.288 3.565 30 40 CHEB CC(C)(C#N)c1ccc(NC(=O)[C@H]2CC=CCC2)cc1 25437950 HLIPPGUOTSCCTN-ZDUSSCGKSA-N 268.360 3.783 30 40 CHEB Cc1ccc([C@H](C)NC(=O)c2ccc(C#N)cc2)c(C)c1 32610945 LWBKPBIEGIGTEX-AWEZNQCLSA-N 278.355 3.666 30 40 CHEB Cc1nc2ccc(NCc3cccc(C#N)c3)cc2o1 89729878 QTPVHPPTTDHJFY-UHFFFAOYSA-N 263.300 3.620 30 40 CHEB C=CCCC(=O)Nc1cc(CC)nc2ccccc12 95997571 SNNWQKYIPNIZKT-UHFFFAOYSA-N 254.333 3.702 30 40 CHEB N#CCCC[S@](=O)Cc1c(Cl)cccc1Cl 97164038 TZGBRSDEISAHCF-MRXNPFEDSA-N 276.188 3.546 30 40 CHEB CCCCCCC[C@@H]1NCCc2cc(O)c(O)cc21 100986629 SBEYAUFDMAKEHR-AWEZNQCLSA-N 263.381 3.645 30 40 CHEB Cc1ccc(C)c(/N=C\c2cccc(OCC(=O)O)c2)c1 409202537 RCFZOORMQWCWPH-ZDLGFXPLSA-N 283.327 3.517 30 40 CHEB CC(C)c1cc(C#N)cc(CNC(=O)OC(C)(C)C)c1 1083812437 APCYRLZNISOVJX-UHFFFAOYSA-N 274.364 3.706 30 40 CHEB CC(C)(C)OC(=O)c1cc(CC#N)cc(C(F)(F)F)c1 2298086653 GDFUFLJHNGRCHV-UHFFFAOYSA-N 285.265 3.727 30 40 CHEB CCOc1ccccc1/C=N/c1ccc(OC)cc1 65792 RHWAFMJQRLCTII-SFQUDFHCSA-N 255.317 3.845 30 40 CHEB CC(C)CNc1oc(-c2ccc(Cl)cc2)nc1C#N 65831 PGIBKGXNTFGTQE-UHFFFAOYSA-N 275.739 3.935 30 40 CHEB CC1(C)[C@H](CC#N)C[C@@H]1C(=O)/C=C/c1ccccc1 5477874 NJBLUXNBMCTNQT-VMFRVMOISA-N 253.345 3.845 30 40 CHEB COc1cc(C#N)cc(Cl)c1OCc1ccc(F)cc1 6126891 HCEXYXNILGRUPF-UHFFFAOYSA-N 291.709 3.938 30 40 CHEB COc1cc(/C=C2\Sc3ccccc3C2=O)ccc1O 13305449 FKOQCLIJNODUAK-DHDCSXOGSA-N 284.336 3.730 30 40 CHEB biogenic N#C/C(=N\Nc1ccccc1)C(=O)c1ccc(Cl)cc1 15219705 ZKLSGTDLUKMBTP-XMHGGMMESA-N 283.718 3.514 30 40 CHEB C=CCn1c(C)cs/c1=N\N=C\c1ccccc1Cl 16768101 XCZRUEIIWXZZBJ-WIWSFIFXSA-N 291.807 3.632 30 40 CHEB O=C1/C(=C\c2ccnc3cc(Cl)ccc23)N2CCC1CC2 16951261 CDTJGYWUOJDHTR-CXUHLZMHSA-N 298.773 3.524 30 40 CHEB C(=N/c1nnc(-c2ccccc2)s1)\c1ccco1 17355314 RSXWGLSKYNNVPR-NTEUORMPSA-N 255.302 3.549 30 40 CHEB Cc1ccc(NC(=O)N(CCC#N)C(C)C)cc1Cl 42248757 DKSDZSMDVNDUDL-UHFFFAOYSA-N 279.771 3.804 30 40 CHEB CC(C)N(CCC#N)C(=O)c1cc2c(F)cccc2s1 69413893 RLMXSRWKXWUPRL-UHFFFAOYSA-N 290.363 3.805 30 40 CHEB CC[C@@H](C)C[C@](C)(O)C#Cc1ccc(F)c(F)c1 95631838 FWUSFBIYEREEMW-IAQYHMDHSA-N 252.304 3.504 30 40 CHEB CS/C(=N\C#N)S/C=C/C(=O)c1ccc(Cl)cc1 100661926 VQOLKYYMLBSEJT-SIKOUFMJSA-N 296.804 3.970 30 40 CHEB Cc1cc(C)nc(S[C@@H]2CCCCCC/C2=N/O)n1 100965042 QZUIXALSEGHAOI-KAECEXQPSA-N 279.409 3.739 30 40 CHEB CC(Nc1cccc2ccccc12)=C1C(=O)CCCC1=O 102230166 YIHUOOMRWSVGEC-UHFFFAOYSA-N 279.339 3.848 30 40 CHEB CC(C)/N=C/C=C(\O)c1ccc(Br)cc1 103554311 FCDZGVNAEPWQKP-FHGRNIPQSA-N 268.154 3.827 30 40 CHEB Cc1c2c(c(C#N)c3nc4ccccc4n13)CCCCC2 170622696 RHKJEILCYOJTEN-UHFFFAOYSA-N 275.355 3.937 30 40 CHEB C=CCOc1c(Br)cc(C=O)cc1CC=C 408851605 DEXSYJDFHCOQNZ-UHFFFAOYSA-N 281.149 3.555 30 40 CHEB N/C(=N\OCc1ccccc1Cl)c1ccc(Cl)cc1 29465041 RQOJHMCSAHRDQH-UHFFFAOYSA-N 295.169 3.831 30 40 CHEB COc1cc(C)c(/C=N/c2cccc(F)c2)cc1OC 408548857 MHAYKGQMDCABOJ-VCHYOVAHSA-N 273.307 3.902 30 40 CHEB CCCCc1nc(SCc2ccccc2)nc(N)c1C#N 225892818 PIUVBUXXESGHCA-UHFFFAOYSA-N 298.415 3.565 30 40 CHEB C#CCOC(=O)/C=C/c1ccc(-c2cccc(Cl)c2)o1 226256183 YVEAGVKXGMSNTG-VQHVLOKHSA-N 286.714 3.790 30 40 CHEB C=C(CCCCCOCOCCOC)[Si](C)(C)C 195762783 FHZVARWWVSLCGB-UHFFFAOYSA-N 274.477 3.618 30 40 CHEB O/N=C(\CSc1nc2ccccc2[nH]1)c1ccccc1 34256 PDPZKRYVVZSRQI-NBVRZTHBSA-N 283.356 3.534 30 40 CHEB N#Cc1cccc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1 561341 CLQWWJDWCFFUQC-RQZCQDPDSA-N 285.690 3.870 30 40 CHEB C=CCCC(=O)N1CCCC[C@H]1CSC(C)(C)C 390831978 WKJLKBMXVOEILV-ZDUSSCGKSA-N 269.454 3.865 30 40 CHEB CC1(C)C[C@H]2C[C@](C)(CN2CC#Cc2ccccc2)C1 4365330 NJURUNKDWIPDJB-HKUYNNGSSA-N 267.416 3.939 30 40 CHEB CC(C)(C)[C@]1([C@H]2O[C@H]2c2ccc(Cl)cc2)CO1 4843810 NTXHEYMUPOIYSN-SGMGOOAPSA-N 252.741 3.595 30 40 CHEB CCCC(=O)Nc1ccc(/N=C/c2ccccc2O)cc1 6755937 MCVANKHSSTZYKU-LDADJPATSA-N 282.343 3.881 30 40 CHEB O=[N+]([O-])c1cccc(/C=N/c2ccc(Cl)cc2)c1 100031148 WVWIAWOOTNQWGY-OQLLNIDSSA-N 260.680 3.999 30 40 CHEB COc1ccc(C)cc1/C(C)=N/Nc1ccccc1C(=O)O 13459600 MWEIVUQFKJMOCJ-LDADJPATSA-N 298.342 3.538 30 40 CHEB CCc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1 5911393 YIJNRSLUKBTIEM-KPKJPENVSA-N 252.313 3.851 30 40 CHEB O=C(/C=C/c1ccnn1C1CCCC1)c1cccc(O)c1 71785158 NZCQSTBAZCPLJQ-CMDGGOBGSA-N 282.343 3.600 30 40 CHEB CC/C(=N\Nc1ccccc1[N+](=O)[O-])c1ccc(O)cc1 18107337 MIRCMPADDGVULU-DTQAZKPQSA-N 285.303 3.527 30 40 CHEB CN(C)c1ccc(/N=C\c2ccc(N3CCCC3)o2)cc1 408842566 ATXNJKKWPCVDEO-AQTBWJFISA-N 283.375 3.696 30 40 CHEB O/N=C/c1ccc(-c2ccc(Br)cc2F)o1 73638286 WMPGWTQRBQOEIG-MKMNVTDBSA-N 284.084 3.656 30 40 CHEB COc1ccc(Cl)c2sc(NN=C(C)C)nc12 216764526 WMWAXJSDNCXNLW-UHFFFAOYSA-N 269.757 3.766 30 40 CHEB C(=N/CCC/N=C/c1ccccc1)\c1ccccc1 38351734 UAAULDPIYJDRKH-JSAVKQRWSA-N 250.345 3.615 30 40 CHEB N#CCCCOc1cccc(/C=C/c2ccncc2C#N)c1 390834683 OGVMVDPNOIDPPF-VOTSOKGWSA-N 289.338 3.806 30 40 CHEB CC=C1C[C@@H]2CC[C@H](C1)N2c1nc2c(cc1C#N)CCC2 1776000559 UUCOCUGYEPTQAV-IYBDPMFKSA-N 279.387 3.519 30 40 CHEB Cc1ccccc1/C=C/C(=O)c1ccc2c(c1)OCO2 5129144 RPMQVAIAVLSMMK-SOFGYWHQSA-N 266.296 3.620 30 40 CHEB O=C(/C=C\c1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1 5765387 XCHYJMLZAJKYMN-HJWRWDBZSA-N 292.294 3.972 30 40 CHEB CCO/C(C)=N/OC(=O)c1cc(Cl)ccc1Cl 1732513 XHETYNBKRFZTFL-VGOFMYFVSA-N 276.119 3.520 30 40 CHEB N#Cc1cccnc1NCc1nc(-c2ccccc2)cs1 32916221 UBZHLQJTIVXRAF-UHFFFAOYSA-N 292.367 3.689 30 40 CHEB CC1(C)C[C@H]2C[C@@](C)(CN2/C=C/C(=O)C(F)(F)F)C1 103456374 DJMYMRCPFDGRIE-OERKHBLVSA-N 275.314 3.532 30 40 CHEB CC(C)CCC[C@@H](C)NC(=O)c1cccc(C#N)c1 22512162 ZUVVNCPREQYBHL-CYBMUJFWSA-N 258.365 3.503 30 40 CHEB N#Cc1c(/N=C/c2ccco2)sc2c1CCCC2 37100 KIKHLWUGBYXMQG-CXUHLZMHSA-N 256.330 3.842 30 40 CHEB Cc1ccccc1/C=C/C(=O)c1ccc([N+](=O)[O-])cc1 5128193 YRKQXIQAZKLKLD-DHZHZOJOSA-N 267.284 3.799 30 40 CHEB N#C[C@H]1c2ccccc2C=CN1C(=O)CCc1ccccc1 5900052 KKAJEELYXYAAKV-SFHVURJKSA-N 288.350 3.697 30 40 CHEB CC(=O)Nc1ccc(SCc2cccc(C#N)c2)cc1 6919810 VLZFOLZHYMCJPE-UHFFFAOYSA-N 282.368 3.809 30 40 CHEB N#CCOc1ccc(C(=O)/C=C/c2ccsc2)cc1 8321700 AZYDLBXWZSJKHG-LZCJLJQNSA-N 269.325 3.547 30 40 CHEB COc1cc(C#N)ccc1OCc1cc(C)cc(C)c1 22080750 SMJRVZFYWYETPH-UHFFFAOYSA-N 267.328 3.763 30 40 CHEB CC(C)c1ccc(NCC(=O)Nc2ccc(C#N)cc2)cc1 30282916 DOKYPUGKFURYAN-UHFFFAOYSA-N 293.370 3.732 30 40 CHEB O=C(/C=C/c1csnn1)c1c[nH]c2cc(Cl)ccc12 58246724 VJRVYKOFSNAQLD-DUXPYHPUSA-N 289.747 3.569 30 40 CHEB CCCC[C@@H](/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)O 100366627 RRUIXALRRZOOAM-UDSSTRAISA-N 278.392 3.829 30 40 CHEB CCOC(=O)[C@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)CC 100366843 FWRBSMDCBOIVDL-RTNFQZJHSA-N 278.392 3.527 30 40 CHEB CCCCCCCCNC(=O)[C@@H]1C[C@H]2CC[C@H]1C2 102586263 VRXPEUSEHLITSD-SOUVJXGZSA-N 251.414 3.899 30 40 CHEB OCCCCCCC(F)(F)C(F)(F)C(F)(F)F 118016676 HYXOBBZYEVEFKX-UHFFFAOYSA-N 270.188 3.762 30 40 CHEB CC[C@H](C)n1nc(OCc2ccc(C)cc2C)c(C#N)c1N 225833807 BNZAJWMELGRTOP-ZDUSSCGKSA-N 298.390 3.504 30 40 CHEB CCCn1c(C#N)cc(N)c1Oc1cc(C)ccc1C 225884890 QGZHYUYPORSZHG-UHFFFAOYSA-N 269.348 3.761 30 40 CHEB COC(=O)c1ccc(C(=O)/C=C/c2ccccc2)c(C)c1 575362509 RXPUBWOAHBESKO-DHZHZOJOSA-N 280.323 3.678 30 40 CHEB Clc1ccc2c(c1)c1ccccc1n2C[C@H]1CO1 3159003 ASRSYYRYCCIKGO-NSHDSACASA-N 257.720 3.847 30 40 CHEB CCCCCCCNCc1cc(OC)c(OC)c(OC)c1 101759738 OYQSVFJZIJDUON-UHFFFAOYSA-N 295.423 3.772 30 40 CHEB CSc1nsc(/C=C/Nc2ccccc2)c1C#N 100381641 FODWRFJUJJFKKI-BQYQJAHWSA-N 273.386 3.819 30 40 CHEB Cc1nc2ccccn2c1C(=O)/C=C/c1ccc(F)cc1 4003143 GNTBQNBMTWWOJI-JXMROGBWSA-N 280.302 3.678 30 40 CHEB C=CCSc1ccccc1NC(=O)c1cccnc1 39978252 OQATUWTUWIZZBR-UHFFFAOYSA-N 270.357 3.612 30 40 CHEB COc1ccc2cc(/C=C3/Cn4cccc4C3=O)ccc2c1 96941991 AAQYVKDUWSEBSZ-YBEGLDIGSA-N 289.334 3.930 30 40 CHEB CC(C)/C(Cl)=N\OC(=O)Nc1cccc(F)c1 73293044 GHOSAJILDFXTRJ-XNTDXEJSSA-N 258.680 3.583 30 40 CHEB Cc1ccc(CNCCCCC#N)c(Br)c1 95973520 QQMXQMVJQLPORG-UHFFFAOYSA-N 281.197 3.541 30 40 CHEB COc1cc(C)c(/C=N\c2ccccc2F)cc1OC 408549821 ZSICFIKYPWKOQF-ZDLGFXPLSA-N 273.307 3.902 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(Cl)s1 620317352 NEJQUNWCIJJVID-AOOOYVTPSA-N 267.781 3.725 30 40 CHEB CC[C@H](C)C[C@](C)(O)C#Cc1ccc(F)c(F)c1 95631839 FWUSFBIYEREEMW-XHDPSFHLSA-N 252.304 3.504 30 40 CHEB C[C@H](/C(=N/O)c1ccccc1)/[N+]([O-])=C/C=C/c1ccccc1 13098312 UVMKGGMVLTYBDD-RWVZGNQGSA-N 294.354 3.548 30 40 CHEB O=C(O)c1cc(/N=C\c2ccc(Cl)s2)ccc1O 15227114 ABANMHNZSHNCDW-NSIKDUERSA-N 281.720 3.556 30 40 CHEB Cc1[nH]c2ccc(C(=O)Nc3cccc(C#N)c3)cc2c1C 15738859 XAMZKUUXRSITHQ-UHFFFAOYSA-N 289.338 3.909 30 40 CHEB O=[N+]([O-])c1cccc(S/N=C/c2ccccc2)c1 16979896 NMCJQEYNAYHPBM-GXDHUFHOSA-N 258.302 3.721 30 40 CHEB N#C[C@H](/C=N/N=C/[C@H](C#N)c1ccccc1)c1ccccc1 584590560 DPFRKOYFOYXPHI-UKSRJRLHSA-N 286.338 3.658 30 40 CHEB C=CCOc1c(CCC)cc(C(=O)NC)cc1CCC 1670329 SYEHSVXQXQHIQV-UHFFFAOYSA-N 275.392 3.516 30 40 CHEB Cc1cn2c(/C=C/C(=O)c3ccc(O)cc3)c(C)nc2s1 12541269 JGRWNJKPYVYEHN-BQYQJAHWSA-N 298.367 3.614 30 40 CHEB CCN1c2cc(C)c(/C=N/O)cc2C(C)=CC1(C)C 113820958 AOTGKOHGYQUHKP-LICLKQGHSA-N 258.365 3.825 30 40 CHEB C[C@H](c1cccc(Cl)c1)N(C)c1ccc(C#N)cn1 58003360 FEYSZHOPESIQFE-LLVKDONJSA-N 271.751 3.804 30 40 CHEB CCOc1ccc(/C=N/NCc2ccc(Cl)cc2)cc1 10118700 VEVPBNYZNXVAMB-XDHOZWIPSA-N 288.778 3.862 30 40 CHEB Cc1ccc(Cl)cc1NC(=O)C1(C#N)CCCC1 9336093 CWIOTCZVZSWHPJ-UHFFFAOYSA-N 262.740 3.671 30 40 CHEB C[C@@H]1CCC/C(=N/NC(=S)Nc2ccccc2)C1 8685033 RQRCEVNKLAYFPF-KDUNNAQNSA-N 261.394 3.539 30 40 CHEB Cc1occc1C(=O)Nc1ccccc1SCCC#N 95953480 ZVEJMQLLRKLAMD-UHFFFAOYSA-N 286.356 3.846 30 40 CHEB Cc1ccc(/N=C\c2cccc(OCC(=O)O)c2)cc1C 409199389 CBSNJOLRYGQCCX-ZDLGFXPLSA-N 283.327 3.517 30 40 CHEB CCN(C[C@H](C)C#N)C(=O)c1cc2c(F)cccc2s1 48951740 NSPVQGCHZOWVQD-SNVBAGLBSA-N 290.363 3.662 30 40 CHEB CC[C@H](C)C[C@](C)(O)C#Cc1cc(F)cc(F)c1 95631881 WPPSKVNMWVRQCJ-XHDPSFHLSA-N 252.304 3.504 30 40 CHEB Cc1ccc2nc(C)cc(N/N=C/c3cccnc3)c2c1 5006960 TVWOAVZUEMQCGP-YBFXNURJSA-N 276.343 3.693 30 40 CHEB C=CCC1(c2ccccc2)C(=O)c2ccccc2C1=O 5377206 MVCQSHRLIBAQHU-UHFFFAOYSA-N 262.308 3.580 30 40 CHEB CCOc1ccc(C(=O)/C=C/c2cccc3c2OCO3)cc1 40139695 QPLUXZVHXSGISZ-DHZHZOJOSA-N 296.322 3.710 30 40 CHEB NC(=O)c1cccc(/N=C/c2ccc(Cl)cc2Cl)c1 297187 RYMIUFHWKHIODF-QGMBQPNBSA-N 293.153 3.843 30 40 CHEB CCOc1ccccc1/C=C/C(=O)c1ccc(C)o1 32789076 VDPFMGCDSRWEQX-MDZDMXLPSA-N 256.301 3.883 30 40 CHEB CC(C)(C#N)OC(=O)Nc1c(Cl)cccc1Cl 1590165 YRRSNVSHSFLPOC-UHFFFAOYSA-N 273.119 3.844 30 40 CHEB C=CCN1CCC[C@H]1c1ccc(Br)cc1 2527312 AICXHYGAAWTGOO-ZDUSSCGKSA-N 266.182 3.772 30 40 CHEB O/N=C\c1ccc(OCc2ccccc2F)c(Cl)c1 6926921 XSTRSHVVFZMLFQ-IUXPMGMMSA-N 279.698 3.866 30 40 CHEB CON(/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)c1ccccc1 100367286 HRFIHUOLFYANGY-WFKUNHNFSA-N 285.387 3.964 30 40 CHEB N#Cc1cc(Cl)ccc1Sc1ccc(N)cc1 52859199 MMIQQPMOKPAHEE-UHFFFAOYSA-N 260.749 3.945 30 40 CHEB COc1ccc(N/C=C2\Sc3ccccc3C2=O)cc1 100363689 DSVSPNGJUOCYSD-GDNBJRDFSA-N 283.352 3.937 30 40 CHEB CCOc1cc2c(cc1/C=N/c1ccccc1F)OCO2 409101642 QAAOHFDATBBYNB-GIJQJNRQSA-N 287.290 3.704 30 40 CHEB COc1cccc(/C=N/c2cc(F)ccc2C)c1O 5287292 GTSGMCJKJUUWIE-RQZCQDPDSA-N 259.280 3.599 30 40 CHEB CCNc1ccccc(C(=O)/C=C/c2ccccc2C)c1=O 4667351 RDSKEOIFCXVOKP-OUKQBFOZSA-N 293.366 3.683 30 40 CHEB C=C[C@H](C)CCOC(=O)c1snnc1-c1cccs1 223846572 XBZMTUNDPUZCMJ-VIFPVBQESA-N 294.401 3.636 30 40 CHEB C[C@H](Nc1ncnc2ccc(F)cc12)c1ccc(C#N)cc1 77304226 NNNROLNYDMMVCQ-NSHDSACASA-N 292.317 3.814 30 40 CHEB Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(C#N)cc1 65572 VZGNZERMIVFIHU-LICLKQGHSA-N 265.272 3.526 30 40 CHEB CCOc1ccc(/C=N/c2ccc(C)cc2O)cc1 65799 BOUCTFGOPKWABW-GZTJUZNOSA-N 255.317 3.850 30 40 CHEB Cc1ccc([C@]2(CC(Cl)(Cl)Cl)CO2)cc1 5519946 JGNVINWNXHCVPF-JTQLQIEISA-N 265.567 3.981 30 40 CHEB N#CC1(C(=O)Nc2ccccc2Oc2ccccc2)CC1 156018314 TYCKMNVKNZQUIS-UHFFFAOYSA-N 278.311 3.721 30 40 CHEB C[C@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 4477931 MKDXFVQSWSAIDD-BOACZUPSSA-N 280.371 3.929 30 40 CHEB N#Cc1ccc(NC(=O)c2cccs2)cc1Cl 3345756 FVAPLVVCKDUXHK-UHFFFAOYSA-N 262.721 3.525 30 40 CHEB C=CCNc1ccc(-c2ccc(Br)cc2)nn1 20730756 YMBINCIKKLQBJG-UHFFFAOYSA-N 290.164 3.504 30 40 CHEB N#Cc1ccc(NCc2nc(-c3ccccc3)cs2)nc1 52008324 OMCARUXOHNXYGA-UHFFFAOYSA-N 292.367 3.689 30 40 CHEB [O-]/[N+](=C\c1cc(Cl)cc(Cl)c1O)c1ccccc1 159115 PONNARMTLBEPBV-PXNMLYILSA-N 282.126 3.960 30 40 CHEB O=C1/C(=C\c2ccc(O)cc2)CCC/C1=C(/O)C(F)(F)F 4705521 WJMPXEAGGXTQMC-ZNUXKPFCSA-N 298.260 3.903 30 40 CHEB CCCCNc1oc(/C=C/c2cccc(OC)c2)nc1C#N 7261762 FNXQZZRXGRBABN-CMDGGOBGSA-N 297.358 3.937 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccc3c(c2)CCC3)cc1O 7717410 YQSOKKTVPHMKER-WEVVVXLNSA-N 294.350 3.786 30 40 CHEB N#Cc1ccc(C(=O)N2CCC[C@H]2c2ccccc2)cc1 9894996 OECRRFQZOUXUPL-KRWDZBQOSA-N 276.339 3.536 30 40 CHEB CCCCCC/C(=N/OCc1ccccc1)C(=O)O 16969556 TVRKKLMIINVXNE-PEZBUJJGSA-N 263.337 3.614 30 40 CHEB N#Cc1ccccc1CN1CCC[C@H]1c1ccsc1 36393219 QBWQWTQNUGMRSG-INIZCTEOSA-N 268.385 3.957 30 40 CHEB CCCCC[C@@H](O)C#Cc1ccc(C)c(Cl)c1 95631630 PWACUAMMSHXEKA-CQSZACIVSA-N 250.769 3.941 30 40 CHEB [N-]=[N+]=Nc1nccn2nc(-c3ccc(Cl)cc3)cc12 98212940 GIBPBRQHGBAKPF-UHFFFAOYSA-N 270.683 3.992 30 40 CHEB N#Cc1c(-c2ccc(F)cc2)c(-c2ccccc2)c[nH]c1=N 408979944 OTTDAHBBBOJFSK-UHFFFAOYSA-N 289.313 3.839 30 40 CHEB O=C(c1cc(F)c(Cl)c(F)c1)C(F)(F)C(F)(F)F 575242631 AJZPHYCZOODSCE-UHFFFAOYSA-N 294.553 3.999 30 40 CHEB N#Cc1cncc(Oc2c(C=O)ccc3ccccc23)c1 685937141 BSDORIWNVUUXPA-UHFFFAOYSA-N 274.279 3.711 30 40 CHEB N#CCCN(C(=O)Nc1ccccc1)C1CCCCC1 1681202 RDJSRFGHUDSEHG-UHFFFAOYSA-N 271.364 3.767 30 40 CHEB Cc1cccc(C)c1CCC(=O)c1ccccc1C#N 2517582 CYCAJOLVMFGIPH-UHFFFAOYSA-N 263.340 3.991 30 40 CHEB N#Cc1c(NC(=O)C2CC2)sc2c1CCCCCC2 2755352 BMYFJJCYLBLXII-UHFFFAOYSA-N 274.389 3.627 30 40 CHEB COc1cc(/C=N/O)cc(Cl)c1OCc1ccccc1 11863637 HGONJZUSQOGJSE-RQZCQDPDSA-N 291.734 3.736 30 40 CHEB C=CCNC(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1 12985153 ROVNJCXTFGTWLC-KRWDZBQOSA-N 280.371 3.570 30 40 CHEB COc1ccc([C@H](C)NCc2ccc(C#N)cc2)cc1F 35019013 ZSURATYIOFTEON-LBPRGKRZSA-N 284.334 3.557 30 40 CHEB COc1ccc([C@@H](C)/N=C/c2ccccc2O)cc1 57411865 FZPWOAXJSZHEHP-PBSOMRJOSA-N 255.317 3.581 30 40 CHEB Cc1ccc(/N=C2/OC(=O)C[C@H]2Nc2ccc(C)cc2)cc1 101181892 APZJIGWCXUVKOH-IGGDJGDASA-N 294.354 3.761 30 40 CHEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1ccc(C)cc1 408743283 ZSMWYDGZDFUBJF-DAQNXSASSA-N 291.354 3.736 30 40 CHEB Cc1ccc(-c2nc(C#N)c(NCC(C)C)o2)cc1 65833 DKZGZUSNRYQDHF-UHFFFAOYSA-N 255.321 3.590 30 40 CHEB C[C@]1(C(=O)N2c3ccccc3C=C[C@@H]2C#N)C[C@@H]2C=C[C@H]1C2 1664351 AMWAJWADXUTYQD-DEWZPKMOSA-N 290.366 3.541 30 40 CHEB Cc1cc(C)c(-c2csc(NC(=O)CC#N)n2)cc1C 3887031 NWUVZUGPKNSVGU-UHFFFAOYSA-N 285.372 3.588 30 40 CHEB N#Cc1ccccc1OCc1cc(-c2cccs2)on1 14157401 ZITZYXRYZYVUFH-UHFFFAOYSA-N 282.324 3.854 30 40 CHEB CCOc1cc(Cl)ccc1NC(=O)N(C)[C@H](C)CC#N 89990943 RZGHHENPOZTABF-SNVBAGLBSA-N 295.770 3.505 30 40 CHEB Cc1ccc(/C=C\C(=O)c2cccc([N+](=O)[O-])c2)cc1 33378893 CDRXRUCMKRIPTF-KTKRTIGZSA-N 267.284 3.799 30 40 CHEB CCCCn1c(C#N)cc(N)c1Oc1ccc(F)cc1 225882690 MKMZPNMAWUKAHF-UHFFFAOYSA-N 273.311 3.673 30 40 CHEB COc1ccc(C)cc1NC(=O)ON=C1CCCCC1 5662596 UCWLKVDKTJKIBT-UHFFFAOYSA-N 276.336 3.872 30 40 CHEB CCS(=O)(=O)/C=C(\C#Cc1ccccc1)c1ccccc1 16954662 OLLJSKLPNCIVCS-OBGWFSINSA-N 296.391 3.514 30 40 CHEB CS/C(=N\C1CCCCC1)NCc1ccccc1 17024850 PQIRGPIDISQELL-UHFFFAOYSA-N 262.422 3.828 30 40 CHEB Cc1c(C=O)c2ccccc2n1Cc1ccccc1C#N 123537 OPEPAIZPIKBYMY-UHFFFAOYSA-N 274.323 3.682 30 40 CHEB Cc1cccc(C)c1CCC(=O)c1cccc(C#N)c1 2517583 LHYHAEJLYSHVDI-UHFFFAOYSA-N 263.340 3.991 30 40 CHEB Fc1ccc(/C=N/C(S)=N/Nc2ccccc2)cc1 5483169 BZQLHJWPPHJCHG-MHWRWJLKSA-N 273.336 3.558 30 40 CHEB COc1cc(C(=O)/C=C/c2ccccc2Cl)ccc1O 6433129 NIHNZOGKXLNJOY-SOFGYWHQSA-N 288.730 3.950 30 40 CHEB COc1ccc(-c2c(C#N)c(N)nc3c2[C@H](C)CCC3)cc1 19095975 UYTRMQCHKUERNW-LLVKDONJSA-N 293.370 3.651 30 40 CHEB CN(C)c1ccc(-n2cccc2/C=N/c2cccnc2)cc1 59104273 WGNAUYMWJQLFSS-XSFVSMFZSA-N 290.370 3.689 30 40 CHEB C=CCN(CC=C)c1ccc(Br)c(F)c1 95915892 YAAZJFKXNWLUEB-UHFFFAOYSA-N 270.145 3.767 30 40 CHEB O=C1/C(=C/Nc2ccccc2Cl)Nc2ccccc21 100392075 UMMXBADPSVQLDD-ZROIWOOFSA-N 270.719 3.902 30 40 CHEB O=C(O)c1ccc(/N=C/c2ccc(N3CCCC3)cc2)cc1 408960840 OQERRRDWXGVIKN-CPNJWEJPSA-N 294.354 3.736 30 40 CHEB CC1(C)C[C@]2(C)O[C@H]2[C@@]2(C1)N=N/C(=N/c1ccccc1)O2 100367950 MFTSRMJYWLCCSA-OGSULWAOSA-N 285.347 3.830 30 40 CHEB CCc1ccc(/N=C/c2ccc(OC)c(C(=O)O)c2)cc1 100160589 BRGGTOLCPYVJOS-WOJGMQOQSA-N 283.327 3.706 30 40 CHEB COc1ccc(-c2ccc(C#N)o2)c(Br)c1 57353749 MXGHJUFUIKMDND-UHFFFAOYSA-N 278.105 3.589 30 40 CHEB N#Cc1ccc(NC(=O)N2CCC[C@H]2c2cccs2)cc1 12919160 BDUBCXMIMGCPAD-AWEZNQCLSA-N 297.383 3.989 30 40 CHEB O=C(O)c1ccc(/N=C/c2ccc(Cl)s2)cc1 408965500 IAQJXMGUUOMJIP-VGOFMYFVSA-N 265.721 3.850 30 40 CHEB CC(=O)/C=C(\C)Nc1cccc2c1c(C)c(C)n2C 6659145 AELUDRFVEDGFMS-MDZDMXLPSA-N 256.349 3.700 30 40 CHEB C[C@@H](Oc1ccccc1C#N)C(=O)c1c[nH]c2ccccc12 6880178 BEOQFXOKTGASAS-GFCCVEGCSA-N 290.322 3.690 30 40 CHEB CC(=O)Nc1cccc(C(=O)/C=C/c2ccccc2F)c1 7744009 POAZNHJQJZREFP-MDZDMXLPSA-N 283.302 3.680 30 40 CHEB Cc1ccc(C(=O)/C=C/Nc2ccc(C(=O)O)cc2C)cc1 409178796 OUFCQWDUHCSWEV-MDZDMXLPSA-N 295.338 3.810 30 40 CHEB Cc1cc(/C=C2/CCc3cc(O)ccc3C2=O)cc(C)c1O 170617658 LBQWAUOFKALHPC-DHDCSXOGSA-N 294.350 3.927 30 40 CHEB O=C1N/C(=N\c2ccccc2F)S/C1=C/c1ccccc1 35644139 WQABCIAUANLTSQ-GXDHUFHOSA-N 298.342 3.717 30 40 CHEB N#Cc1cccnc1NC[C@H]1CCCO[C@@H]1c1ccccc1 71828005 FKNYSTKPIDZUTF-IAGOWNOFSA-N 293.370 3.533 30 40 CHEB C[C@H]1CN(Cc2cn3ccccc3c2C#N)c2ccccc21 61074344 YNEWQRFYPMBPJX-AWEZNQCLSA-N 287.366 3.935 30 40 CHEB Cc1cccc(C(=O)/C=C\Nc2ccc(Cl)cn2)c1 13465579 VEBVTWVUGFZTPP-FPLPWBNLSA-N 272.735 3.852 30 40 CHEB COc1ccc(/C=C2/Oc3ccc(C)cc3C2=O)cc1 206110384 NPBIMCNSCIKCAV-MHWRWJLKSA-N 266.296 3.620 30 40 CHEB CCOP(=O)(OCC)O/N=C(\SC)C(C)C 5575806 CIRSLIHGWFFKBY-KTKRTIGZSA-N 269.303 3.517 30 40 CHEB CCn1c2ccccc2c2cc(NC(=O)CC#N)ccc21 20495931 MMGHYXKNVMMGKC-UHFFFAOYSA-N 277.327 3.667 30 40 CHEB N#Cc1cn(CCOc2ccccc2)c2ccccc12 555474 AMYQNTYMBATGEH-UHFFFAOYSA-N 262.312 3.592 30 40 CHEB Cc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 570712 NWCBSFBKXDGAJS-XMHGGMMESA-N 280.371 3.582 30 40 CHEB O=C(O)c1ccc(/N=C/C=C/c2ccc([N+](=O)[O-])cc2)cc1 1920593 MTAWZMIULVBHNF-SJGFGZQOSA-N 296.282 3.709 30 40 CHEB Cc1cc(C(=O)Nc2sccc2C#N)c2ccccc2n1 3406814 SWOGMGDDJXLGMM-UHFFFAOYSA-N 293.351 3.729 30 40 CHEB CCOC(=O)c1ccc(N/C=C2/CCC[C@H](C)C2=O)cc1 3639211 QILOQIZGPVTJGT-PBBNAPBQSA-N 287.359 3.548 30 40 CHEB Cc1sc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)c(C#N)c1C 5724574 XYCZSXUTWDRPHM-QJPTWQEYSA-N 274.389 3.611 30 40 CHEB COc1cc(C#N)cc(Cl)c1OCc1ccc(C#N)cc1 6126631 SSVOAWBDXLDCQV-UHFFFAOYSA-N 298.729 3.671 30 40 CHEB CC1=CC(=O)/C(=C\c2ccc3c(c2)OCO3)C(C)(C)C1 18085358 HVGUTGQHMXVEDL-NTUHNPAUSA-N 270.328 3.744 30 40 CHEB COc1ccc(C2=C3CCCCC3=NC(=S)[C@@H]2C#N)cc1 28465517 UZCGWAOEVJXPRJ-CQSZACIVSA-N 296.395 3.945 30 40 CHEB C/C(=N\Nc1ccccc1C(F)(F)F)c1ccc[nH]1 57407782 PUTUHGAVNIECLY-GIJQJNRQSA-N 267.254 3.870 30 40 CHEB Cc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N 71254854 SWNWKEXKCCMNSL-UHFFFAOYSA-N 262.234 3.948 30 40 CHEB Cc1cccc(NC(=O)O/N=C(\Cl)C(C)C)c1 73351590 JDHTWBLVIOBGGM-PTNGSMBKSA-N 254.717 3.752 30 40 CHEB Cc1ccc2nc(N/N=C/c3ccco3)sc2c1 226096273 BWEGSOSYQMAQMX-RIYZIHGNSA-N 257.318 3.644 30 40 CHEB CCCCCCCn1ncc2ccc([N+](=O)[O-])cc21 1504308209 PHZOPCIECNTBOM-UHFFFAOYSA-N 261.325 3.915 30 40 CHEB Cc1ccccc1C(=O)Nc1sc(C)c(C)c1C#N 311610 JALDCMPAGNRJTL-UHFFFAOYSA-N 270.357 3.797 30 40 CHEB N#C[C@@H](Cc1cccs1)C(=O)Nc1ccccc1Cl 419704 PUNFCBWYVDXFAD-SNVBAGLBSA-N 290.775 3.722 30 40 CHEB N#Cc1nc(-c2cccs2)oc1NCc1ccccc1 544849 YOQKYBGLBXCXSE-UHFFFAOYSA-N 281.340 3.887 30 40 CHEB O=C1C=C/C(=N\Nc2ccc3ccccc3c2)c2cccnc21 4174270 ZYXCOUHVQCMJNH-OQKWZONESA-N 299.333 3.804 30 40 CHEB C/C(=N\N=c1/sc2ccccc2n1C)c1ccccc1 4793373 AIWFKBWBZIPMHA-XCXBMYBGSA-N 281.384 3.565 30 40 CHEB Cc1cc(/C=N/Nc2ccccn2)c(C)n1CC(C)C 6044004 LQZFNCATWJVXRG-VCHYOVAHSA-N 270.380 3.602 30 40 CHEB CC(C)([C@@H](/N=C/c1ccccc1)c1ccccc1)[N+](=O)[O-] 18068153 VUWLSWFMDQPKIE-HZGBGQKMSA-N 282.343 3.902 30 40 CHEB Cc1nc(C)c(C(=O)/C=C\c2ccc(Cl)cc2)o1 33374221 ZZARPQOVHAJVCF-YVMONPNESA-N 261.708 3.841 30 40 CHEB Fc1c(OC(F)(F)F)ccc2[nH]c(C(F)(F)F)nc12 258839655 WFXLBEHQWHFHCV-UHFFFAOYSA-N 288.122 3.619 30 40 CHEB C#CCOc1cccc(CNc2ccc(C)c(C)c2)c1 409112820 LSVOZYNICOXFHN-UHFFFAOYSA-N 265.356 3.928 30 40 CHEB CSC1=NC(C)(C)C[C@]12C=CC(=O)c1ccccc12 105511 GJPBKQLJAFTOSI-INIZCTEOSA-N 271.385 3.621 30 40 CHEB Cc1ccc(/N=C/C(=C/Nc2ccccc2)[N+](=O)[O-])cc1 3183853 CIPWHGXJBVCEBU-UBTMQFKDSA-N 281.315 3.928 30 40 CHEB Cc1sc(NC(=O)C(Cl)(Cl)Cl)c(C#N)c1C 6254866 LDDTURCBQXLPOF-UHFFFAOYSA-N 297.594 3.545 30 40 CHEB CSc1c(Cl)cccc1NC(=O)N(C)[C@@H](C)CC#N 86300209 YDWDVDHSXJNNDS-VIFPVBQESA-N 297.811 3.828 30 40 CHEB N#CCC[C@@H](C#N)CN1CCC(=Cc2ccccc2)CC1 89828176 TYIDZHAZCVDAKI-SFHVURJKSA-N 279.387 3.609 30 40 CHEB Cc1cccc(/N=C/c2ccc(-n3ccnc3)cc2)c1 100145246 UCEXHRBQZMYOIL-XDHOZWIPSA-N 261.328 3.931 30 40 CHEB C#CCOc1ccc(CNc2ccccc2CC)cc1 409118165 SQXSQNAARSPLGU-UHFFFAOYSA-N 265.356 3.873 30 40 CHEB N#Cc1ccc(COC(=O)c2cccc(Cl)c2)cc1 3385766 YMCFEXDVGLLARQ-UHFFFAOYSA-N 271.703 3.569 30 40 CHEB COc1ccc(/C(C)=N/Nc2ccc(C)cc2)c(O)c1 4923902 HXJLIHDTMDZLOZ-SFQUDFHCSA-N 270.332 3.545 30 40 CHEB C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)Nc1ccc(C(=O)O)cc1)C2 6663114 JINZAULNUUUWCJ-UGSOOPFHSA-N 299.370 3.706 30 40 CHEB CN(Cc1cccnc1)c1ccc(C#N)c(C(F)(F)F)c1 36771613 AOYULHVCERCLOV-UHFFFAOYSA-N 291.276 3.608 30 40 CHEB Cc1cccc(/N=C/c2cc3cc(C)ccc3[nH]c2=O)c1 523611 OWFKBQPJQHENNW-YBFXNURJSA-N 276.339 3.896 30 40 CHEB O=C(/C=C/Nc1cccc2ccccc12)C(F)(F)F 3194670 UUKWIPJODJANNC-CMDGGOBGSA-N 265.234 3.897 30 40 CHEB CC[C@@H]1CCCCN1C(=O)C/C(C)=N\Nc1ccccc1 4481547 BSAJAYNEXDDGJU-VVZNPABPSA-N 287.407 3.656 30 40 CHEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1ccccc1 5371081 UQBHXDUJCFMAJG-UVTDQMKNSA-N 298.342 3.717 30 40 CHEB CCCn1c(SCC#N)nnc1-c1ccc(Cl)cc1 9882266 JCGAWZXGVMQNMG-UHFFFAOYSA-N 292.795 3.624 30 40 CHEB C=CCOc1ccc(/C=C2/C(=O)Nc3ccccc32)cc1 12979545 QQWDIEGAETYVAX-FOWTUZBSSA-N 277.323 3.744 30 40 CHEB COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/N)CC[C@@H]12 20572583 SOXXAISJFSZAOS-FYRAELIKSA-N 298.430 3.866 30 40 CHEB in-vitro Cc1cc([C@H](C)NC(=O)c2cccc(C#N)c2)c(C)s1 40074258 RQBWDAYMXGSXNX-NSHDSACASA-N 284.384 3.728 30 40 CHEB CC(C)c1nc(C(=O)Nc2ccc(F)c(C#N)c2)cs1 95947217 CHHTXGQOYYMWIS-UHFFFAOYSA-N 289.335 3.530 30 40 CHEB C[C@@H](NC(=S)Nc1ccc(CC#N)cc1)c1ccccc1 225280402 RZKPPZYTEZCNEZ-CYBMUJFWSA-N 295.411 3.800 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2c1cc(C(F)(F)F)ccn1 664571788 IWQZIWIZKKUBMA-TXEJJXNPSA-N 268.282 3.788 30 40 CHEB C=CCc1ccc2ccccc2c1OCCN(C)C 5557602 WBXGMJKRLHERGX-UHFFFAOYSA-N 255.361 3.509 30 40 CHEB COc1ccc(/N=C\c2cc(OC)c(OC)cc2C)cc1 408549703 XIPUMOBNNWFDRB-WQRHYEAKSA-N 285.343 3.771 30 40 CHEB c1ccc(CN/C(=N/C2CCCCC2)N2CCCC2)cc1 72271878 NWUYHJABQHIAQG-UHFFFAOYSA-N 285.435 3.561 30 40 CHEB CN(C)c1ccc(-n2cccc2/C=N/c2ccco2)cc1 408857976 OJTUPUVXTKSLIL-QGOAFFKASA-N 279.343 3.887 30 40 CHEB CCc1ccc(/C(C)=N\Nc2nc3ccccc3n2C)cc1 408647248 BKDOFHUVSPMSBC-MOSHPQCFSA-N 292.386 3.972 30 40 CHEB N=C1S/C(=C\c2ccccc2)C(=O)[C@H]1c1nccs1 137602428 DECDNUFONQVFMH-HXEMJMRBSA-N 286.381 3.561 30 40 CHEB Clc1cc(Cl)cc(C#CCO[C@@H]2CCCCO2)c1 95632927 RAMQALUOOGMKIV-CQSZACIVSA-N 285.170 3.888 30 40 CHEB COc1ccc(/N=C/c2cc3cccc(C)c3[nH]c2=O)cc1 5818540 QAFREUOCMQWSSU-YBFXNURJSA-N 292.338 3.596 30 40 CHEB COc1ccc(C(=O)/C=C\c2ccc(OC)c(OC)c2)cc1 16980559 OOINNLCMWQHXGE-WMZJFQQLSA-N 298.338 3.609 30 40 CHEB CCCC(NCc1ccccc1)=C1C(=O)CC(C)(C)CC1=O 100668505 IZEBPXPKMXQZPV-UHFFFAOYSA-N 299.414 3.789 30 40 CHEB Clc1ccc(/C=N/c2ccc3c(c2)OCCO3)cc1 101136284 FIEPNCHITIIHBM-LICLKQGHSA-N 273.719 3.862 30 40 CHEB Cc1cccc(/C=N/c2cc([N+](=O)[O-])ccc2F)c1 566773 ROTQSWDMIVDYJH-CXUHLZMHSA-N 258.252 3.793 30 40 CHEB Cn1ccnc1-c1cccc(NCc2cccc(C#N)c2)c1 95428703 MEZHDTAIBJNNGY-UHFFFAOYSA-N 288.354 3.571 30 40 CHEB Cc1ccc(N2C[C@@H](O)CS/C2=N/c2ccccc2)cc1 102146290 IRCWLAMWDHOEGQ-JHHGQVAESA-N 298.411 3.597 30 40 CHEB Fc1ccc(/C=N/CCc2c[nH]c3ccccc23)cc1 4827315 QFRUPPGOHITNEN-YBFXNURJSA-N 266.319 3.969 30 40 CHEB Cc1cn2c(/C=C3/Cc4ccccc4C3=O)c(C)nc2s1 96930328 OLWANMDTQWZCRF-JYRVWZFOSA-N 294.379 3.835 30 40 CHEB CC[C@H](C)n1c(C#N)cc(N)c1Oc1ccccc1 225878618 QMLGMDVHJRLRNC-NSHDSACASA-N 255.321 3.705 30 40 CHEB C=CC[C@H]1N(C(=O)CCc2ccccn2)CCCC1(C)C 278343128 JEXKFYBUBZGVFG-MRXNPFEDSA-N 286.419 3.608 30 40 CHEB CCCCCC/C=C1/CC[C@@H](CN2CCCC2)C1=O 1626155 CJEGUCXDUFJFJJ-TYWAAFNRSA-N 263.425 3.958 30 40 CHEB O=C(/C=C/c1ccccc1)C[C@H](O)CCc1ccccc1 31166008 OUAINJWTDRNZIJ-XSSIKURBSA-N 280.367 3.653 30 40 CHEB biogenic,in-vitro C(=N\c1cccnc1)\c1ccc(/C=N/c2cccnc2)cc1 104192216 VSPGFZOZDVCSDE-ZCJKAFFOSA-N 286.338 3.978 30 40 CHEB C=CCNC(=O)c1ccc(-c2ccc(Cl)cc2)o1 13022991 AHJVRDVVTODLEM-UHFFFAOYSA-N 261.708 3.516 30 40 CHEB C=C(C)CN(CC)Cn1nc(-c2cccs2)[nH]c1=S 6482429 MGORKCFEDMWPTH-UHFFFAOYSA-N 294.449 3.525 30 40 CHEB C[C@@H](NC(=O)c1ccc(C#N)cc1)c1cc2ccccc2o1 8237775 NRMRRJXFTPVIIO-GFCCVEGCSA-N 290.322 3.795 30 40 CHEB C=CCOc1cc(C(=O)N2CCCCC2)cc2occc12 72240273 AGESYZSYGWFYJV-UHFFFAOYSA-N 285.343 3.624 30 40 CHEB Cc1ccc(S(=O)(=O)OCC2(CC(C)C)CCC2)cc1 96511822 FUVHAMRJDMPBPH-UHFFFAOYSA-N 296.432 3.917 30 40 CHEB C=CCc1cc(CNc2ccc(OC)cc2)cc(OC)c1O 76274727 UZEAJJXYULUKMX-UHFFFAOYSA-N 299.370 3.750 30 40 CHEB N#CCCC[S@@](=O)c1ccc(Cl)c(C(F)(F)F)c1 97164028 YMHLHWNOFWZZGT-SFHVURJKSA-N 295.713 3.770 30 40 CHEB CN(CC#C[C@]1(C)CCCC(C)(C)O1)c1ccccc1 6659254 WZLWKMFVYDGVKL-SFHVURJKSA-N 271.404 3.864 30 40 CHEB C=CCOc1ccc2c(c1)c(C(=O)OCC)c(C)n2CC 217764472 MQIIFLIQLIKNLZ-UHFFFAOYSA-N 287.359 3.711 30 40 CHEB C=CCN(CC=C)c1ncnc2sc3c(c12)CC[C@@H](C)C3 98717 XMQGCHIKAUFRFN-GFCCVEGCSA-N 299.443 3.995 30 40 CHEB COc1cccc(/C=C2\CCc3ccccc3C2=O)c1 214590 BFLYDBJQMZPJGI-RVDMUPIBSA-N 264.324 3.908 30 40 CHEB biogenic O=C(/C=C/C=C/c1ccccc1)c1ccccc1O 1655687 DXWDXKXZKZQFAW-PHFXQHTASA-N 250.297 3.845 30 40 CHEB Cc1ccc(C(=O)/C=C/c2ccc(Br)o2)o1 4293286 DAQYKYFAQFRFOE-HWKANZROSA-N 281.105 3.840 30 40 CHEB Cc1cc(N/C=C/C(=O)c2cccc3ccccc23)no1 4957224 KHENTWXEMKCWEW-MDZDMXLPSA-N 278.311 3.945 30 40 CHEB COc1ccc(/C=C(/C(C)=O)C(=O)c2ccccc2)cc1 5601724 UENRSKPLRKDOTP-ATVHPVEESA-N 280.323 3.551 30 40 CHEB N#CCc1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1 8062189 QJAMCDJZPOYPMY-BJMVGYQFSA-N 280.302 3.544 30 40 CHEB Cc1nc2ccccc2nc1Oc1ccccc1C#N 12861441 TWZZAIHCHVOQSW-UHFFFAOYSA-N 261.284 3.602 30 40 CHEB N#Cc1ccc(NC(=O)CCCc2cccs2)cc1 12884753 ABIFVRMSABKUMP-UHFFFAOYSA-N 270.357 3.581 30 40 CHEB O=C(/C=C\c1ccccc1)C[C@H]1OC(=O)c2ccccc21 17211940 GCADJBKSCWJYIR-QXPKXGMISA-N 278.307 3.571 30 40 CHEB Cc1ccc([C@H]2CCCN2c2ccc(C#N)cn2)cc1 24754267 PLPXHHKNVBLBDO-MRXNPFEDSA-N 263.344 3.603 30 40 CHEB C/C(=N\Nc1cccc2c1CCCC2)c1ccc[nH]1 98055028 VFJADRFFGNDGDD-LDADJPATSA-N 253.349 3.730 30 40 CHEB COc1cc2c(cc1/C=N/c1ccc(C)cc1C)OCO2 409098231 KPKNFANWNWAKQC-GIJQJNRQSA-N 283.327 3.791 30 40 CHEB Cc1sc(NC(=O)CCc2ccccc2)c(C#N)c1C 64753 CYASRHKMEHOFTQ-UHFFFAOYSA-N 284.384 3.808 30 40 CHEB C=C(C)[C@H]1CC=C(C)C(=NNC(=O)c2ccccc2)C1 112558 YWFCZXRNYVBTRY-HNNXBMFYSA-N 268.360 3.705 30 40 CHEB CC(C)(C)c1ccc(C(=O)C[n+]2ccccc2Cl)cc1 1664852 LOKGAZGMIJLEAQ-UHFFFAOYSA-N 288.798 3.808 30 40 CHEB c1ccc(CC/N=C2\SCCN2Cc2ccccc2)cc1 105788173 SLAGSLLIISZURQ-HNENSFHCSA-N 296.439 3.834 30 40 CHEB CC1=C(CC/C(C)=N/N=C(/N)S)C(C)(C)CCC1 8680596 DKQMLPXOHCSIOD-LFIBNONCSA-N 267.442 3.914 30 40 CHEB N#Cc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1 12808217 ZGKDXOMOMNITLU-UHFFFAOYSA-N 289.338 3.611 30 40 CHEB CCN(C[C@H](C)C#N)C(=O)c1ccccc1SC(C)C 65625838 JJFKRLQZHVFUHC-CYBMUJFWSA-N 290.432 3.809 30 40 CHEB CN/N=C1\CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 8980323 SBVFQTNRIXLYNI-FYRAELIKSA-N 298.430 3.824 30 40 CHEB C[C@H]1CCC/C(=C/Nc2ccc(F)c(F)c2)C1=O 409179305 QODGIKJCSUFGAU-CUQRQBARSA-N 251.276 3.650 30 40 CHEB [N-]=[N+]=Nc1nnc2n(Cc3ccccc3)c3ccccc3n12 85389318 GXSLSQUJKMXHKB-UHFFFAOYSA-N 289.302 3.674 30 40 CHEB CCCC[C@H](CC)[C@@H](O)C#Cc1ccc(N(C)C)cc1 95632999 CLHZTLKKLCQUCQ-WMZOPIPTSA-N 273.420 3.681 30 40 CHEB CS/C(=N/N=C\c1ccccc1)Nc1ccccc1 5798530 XNDGCGQHPKWRSQ-VBKFSLOCSA-N 269.373 3.852 30 40 CHEB C#CCOc1ccccc1CNc1ccccc1CC 21012795 GFXLJOIADDIBRB-UHFFFAOYSA-N 265.356 3.873 30 40 CHEB C[C@H]1CCc2sc(NC(=O)c3ccco3)c(C#N)c2C1 4069991 VFCSRXKXMNFPJN-VIFPVBQESA-N 286.356 3.590 30 40 CHEB CCOC(=O)[C@H](C#N)[C@](C)(c1ccccc1)c1cccs1 532592 QBFZSHHTOKKTFK-YOEHRIQHSA-N 299.395 3.757 30 40 CHEB C/C(=N\O)c1ccc2c(c1)Cc1cc(/C(C)=N/O)ccc1-2 4712245 UVIHGSZOQPCDEN-XOBNHNQQSA-N 280.327 3.654 30 40 CHEB O=[N+]([O-])[C@H]1CCCC/C1=N/c1cccc(Cl)c1 104194003 QAMKGOKFLRZGTL-PBBNAPBQSA-N 252.701 3.632 30 40 CHEB N#Cc1ccc(/N=C\c2ccc(N3CCCC3)cc2)cc1 106064823 LGLITSPYTHBHCF-ZHZULCJRSA-N 275.355 3.909 30 40 CHEB C(=C/c1ccccc1)\C=N\Nc1ncnc2ccccc12 3356010 PEUVRKKQMRURAM-XCHVBMRISA-N 274.327 3.741 30 40 CHEB CC[C@H]1CS/C(=N\c2cccc(C(F)(F)F)c2)N1 5719158 AWXKNVOWWOPEHD-VIFPVBQESA-N 274.311 3.808 30 40 CHEB C=CCn1c(C#N)cc(N)c1Oc1cc(C)ccc1C 225885077 GQCDSNCVBRRXAN-UHFFFAOYSA-N 267.332 3.537 30 40 CHEB CCCCn1c(C#N)cc(N)c1Cc1ccc(Cl)cc1 225852057 CKBWUTQRKKKSGT-UHFFFAOYSA-N 287.794 3.986 30 40 CHEB C[C@H](Nc1ncnc2ccccc12)c1ccc(C#N)cc1 29588825 PNUTWEJKNPOSLN-LBPRGKRZSA-N 274.327 3.675 30 40 CHEB Cc1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1 517029 KSQKLMGBRUBGPF-XMHGGMMESA-N 280.371 3.582 30 40 CHEB Cc1cc(N/N=C\c2ccccn2)nc2c(C)cccc12 17127138 SPJQIURWEADKDK-ODLFYWEKSA-N 276.343 3.693 30 40 CHEB O/N=C/c1cccc(OCc2ccccc2Cl)c1 103843711 BSSRYGWMEGVCFK-CXUHLZMHSA-N 261.708 3.727 30 40 CHEB CCCCCCCCC1OCC(CC)([N+](=O)[O-])CO1 1589792 GAYAUSDHVRPICO-UHFFFAOYSA-N 273.373 3.535 30 40 CHEB CCCC[C@@](O)(C#C[C@@](O)(CC)CCCC)CC 1596825 QXKKYGUIDYNRJP-HZPDHXFCSA-N 254.414 3.652 30 40 CHEB COc1cccc(/C=C/C(=O)c2ccc(OC)cc2OC)c1 5128045 XPQRSJJRQATFAP-JXMROGBWSA-N 298.338 3.609 30 40 CHEB CCCCN(C)c1nc2c(c(C#N)c1C#N)CCCCCC2 15109776 QMZFQUGAFQTEDU-UHFFFAOYSA-N 296.418 3.720 30 40 CHEB C[C@@H]1c2ccsc2CCN1c1nc2c(cc1C#N)CCC2 42248405 LQXRTELPYLXTRS-LLVKDONJSA-N 295.411 3.627 30 40 CHEB Cc1ccccc1C(=O)n1cc(C#N)c2ccccc21 49848287 DUOVRZTVKOLOEW-UHFFFAOYSA-N 260.296 3.510 30 40 CHEB C/C(=N\OCc1c(Cl)cccc1Cl)c1cnn(C)c1 96035613 KURIWPSITYAQJV-RQZCQDPDSA-N 298.173 3.668 30 40 CHEB COc1ccc(N/C(C)=C/C(=O)c2ccc(C)o2)cc1 409349908 VGAOIOIDKPDZSB-ZHACJKMWSA-N 271.316 3.795 30 40 CHEB C=C1C(=O)OC(C)(C)[C@@H]1c1ccc(Cl)c(Cl)c1 1557251 WCANOPPHPLNDNK-NSHDSACASA-N 271.143 3.969 30 40 CHEB C=CCn1c(SCC)nnc1-c1cccc(C)c1 7007668 CHEFGKOGSLVCMB-UHFFFAOYSA-N 259.378 3.552 30 40 CHEB Cc1cccc(/N=C\c2ccc(O[C@H](C)C(=O)O)cc2)c1 408851372 YDOINQQWZKGWDB-NCUBORBFSA-N 283.327 3.598 30 40 CHEB CC(C)c1n[nH]c(/N=C(\O)CCn2ccc3ccccc32)n1 95479142 PWHZAAWFNDQQTH-UHFFFAOYSA-N 297.362 3.561 30 40 CHEB CC(F)(F)OCC(F)(F)C(F)(F)C(F)(F)C(F)F 1565659620 FALGRPATEAAYOQ-UHFFFAOYSA-N 296.104 3.787 30 40 CHEB N#Cc1cccc(C(=O)N2[C@H]3CC[C@H]2CC(=C2CCC2)C3)c1 1775970596 HQNPYZRJJUWTLE-ROUUACIJSA-N 292.382 3.806 30 40 CHEB C=CCn1c(C)cs/c1=N\c1ccc(Cl)cc1 5519023 ZREVMYISDDSOKX-SQFISAMPSA-N 264.781 3.930 30 40 CHEB Fc1cc(OC(F)(F)F)cc2[nH]c(C(F)(F)F)nc12 258837235 RJEWWBWVXDVYPL-UHFFFAOYSA-N 288.122 3.619 30 40 CHEB COc1ccc(/C=N/c2c[nH]c3ccccc23)c(OC)c1 107251 JIDPWBKJNKOAOY-VCHYOVAHSA-N 280.327 3.936 30 40 CHEB CC(=O)Nc1ccc(/C=C2\CCc3ccccc3C2=O)cc1 205702 RERQTUGPOVUEME-FOWTUZBSSA-N 291.350 3.858 30 40 CHEB O=C1/C(=C/c2ccccc2)CCC[C@H]1CN1CCCCC1 173502 XFSQEKDTPJNBEF-UMADGWCESA-N 283.415 3.925 30 40 CHEB COc1ccccc1Oc1cc(C#N)c2ccccc2n1 233192 VMAQLAJBAUWZNS-UHFFFAOYSA-N 276.295 3.907 30 40 CHEB CC(C)Oc1ccc(C(=O)Nc2cccc(C#N)c2)cc1 3395100 RLGLICXKWHRDPX-UHFFFAOYSA-N 280.327 3.598 30 40 CHEB CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(C)cc2)cc1 5362907 DRHSZWYLZYWQPG-KPKJPENVSA-N 279.339 3.850 30 40 CHEB CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\Nc1ccc(N)cc1 8567590 MIMWRPTUCQUBNS-DYZPHHRXSA-N 270.376 3.590 30 40 CHEB Cc1ccc2c(c1)/C(=N\c1c(C)cccc1C)C(=O)N2 13856205 WBBBEBGLOQCPFW-UHFFFAOYSA-N 264.328 3.685 30 40 CHEB N#Cc1ccc(CNc2ccc(F)c(F)c2F)cc1 19907651 FVSZDPRISLJOCB-UHFFFAOYSA-N 262.234 3.588 30 40 CHEB CC[C@@H](C)C[C@@](C)(O)C#Cc1ccc(F)c(F)c1 95631840 FWUSFBIYEREEMW-ABAIWWIYSA-N 252.304 3.504 30 40 CHEB C=CCOc1cccc(NC(=O)c2csc(Cl)n2)c1 95945746 REKDRBDGGJVQGF-UHFFFAOYSA-N 294.763 3.614 30 40 CHEB CC1(C)OB(CC2=CCC(F)(F)CC2)OC1(C)C 299803790 CORFNXHHWZOOFZ-UHFFFAOYSA-N 258.117 3.824 30 40 CHEB Cc1ccc(C(=N/O)/C(=N\O)c2ccc(C)c(C)c2)cc1C 408729118 AQMKTQAJNBWYCF-CLFAGFIQSA-N 296.370 3.977 30 40 CHEB COc1cccc(/C=N/c2cc(C)ccc2C)c1O 273826 QKRYJUSDORXLKY-LICLKQGHSA-N 255.317 3.768 30 40 CHEB CCOc1cccc(/C=N\N=C\c2cccc(OCC)c2)c1 4582711 NKMUBYOEMHBPBN-LRVMPXQBSA-N 296.370 3.937 30 40 CHEB COc1ccc(/C(C)=N\Nc2nc3ccccc3o2)cc1 4747148 ZTBYZRSEUYERRP-WQRHYEAKSA-N 281.315 3.673 30 40 CHEB COc1ccc(C(=O)/C=C/c2cccc(F)c2)c(OC)c1 5128053 LMECSPIQDWHORF-RMKNXTFCSA-N 286.302 3.739 30 40 CHEB Oc1ccc2ccccc2c1/C=N\N=C\c1ccco1 8637384 PXAYNARPDOREBP-VJTUXUFQSA-N 264.284 3.591 30 40 CHEB O/N=C1\c2ccccc2-c2cccc(Br)c21 18118605 AIBKDTNOCYCGQH-FYWRMAATSA-N 274.117 3.656 30 40 CHEB C=CCn1c(C)nnc1S[C@H](C)c1ccc(F)cc1 44865834 JCRCULGFTWLROE-SNVBAGLBSA-N 277.368 3.765 30 40 CHEB CCCC[C@@H](CC)[C@@H](O)C#Cc1ccc(N(C)C)cc1 95632998 CLHZTLKKLCQUCQ-AEFFLSMTSA-N 273.420 3.681 30 40 CHEB CCCCCCNC=C1C(=O)CC(c2ccccc2)CC1=O 100641750 MVMLQZWUXUXAAR-UHFFFAOYSA-N 299.414 3.756 30 40 CHEB Cc1cc(N2CCOCC2)ccc1/C=N\c1ccccc1C 409097064 FRGAQFIAVIRAAJ-ZHZULCJRSA-N 294.398 3.891 30 40 CHEB FC(F)(F)OCCC(F)(C(F)(F)F)C(F)(F)F 1083806381 QCFHROMSPOAMPX-UHFFFAOYSA-N 282.077 3.746 30 40 CHEB O/N=C\c1ccccc1OCc1ccc(Cl)cc1 6926831 IEIUYVSVIFBNHQ-SXGWCWSVSA-N 261.708 3.727 30 40 CHEB O=C(c1cccc(F)c1C(F)(F)F)C(F)(F)F 101739351 MDRZULPHOSCRCL-UHFFFAOYSA-N 260.108 3.590 30 40 CHEB CC1=NOC(=O)/C1=C/c1ccc(OCc2ccccc2)cc1 101416020 YMYQRETYZXMZST-GZTJUZNOSA-N 293.322 3.582 30 40 CHEB Cc1cccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)c1C 44842394 IOSSCZOSUZVCMH-CMDGGOBGSA-N 295.338 3.841 30 40 CHEB C[C@H](c1cccs1)[S@](=O)Cc1ccc(C#N)cc1 84667337 RYPBXVUDQUNFMI-ZMZPIMSZSA-N 275.398 3.630 30 40 CHEB N#Cc1ccc(Cc2ccco2)n1Cc1ccccc1 226031680 QFHFWPHARCXZFH-UHFFFAOYSA-N 262.312 3.592 30 40 CHEB CCCOCCC(F)(C(F)(F)F)C(F)(F)F 221938706 IQCMLHQTNYPQNH-UHFFFAOYSA-N 256.161 3.636 30 40 CHEB COC(=O)c1ccc(N/C=C/C(=O)c2ccc(C)cc2)cc1 102784435 DMXDXAKGPUCXRK-VAWYXSNFSA-N 295.338 3.590 30 40 CHEB CCn1c(SCc2ccccc2C#N)nnc1C(C)C 20034356 VRBXTOSXXHCDMM-UHFFFAOYSA-N 286.404 3.585 30 40 CHEB CC(C)(C)OC(=O)N1CCC(c2ccc(C#N)cc2)CC1 44137626 CHENFYPIKKZGGZ-UHFFFAOYSA-N 286.375 3.673 30 40 CHEB C[C@@H](OC(=O)c1ccc(C#N)cc1)c1ccc(F)cc1 3447907 QHAKDYNYIMICTQ-LLVKDONJSA-N 269.275 3.615 30 40 CHEB N#C[C@@H](C(=O)C1(c2ccc(F)cc2)CCC1)c1ccccn1 49457401 LNIDKTRIDBHBKQ-OAHLLOKOSA-N 294.329 3.519 30 40 CHEB Cc1ccc(C(C)(C)C(=O)[C@@H](C#N)c2nc(C)cs2)cc1 75127439 SSJBPLJXJYGCPO-CQSZACIVSA-N 298.411 3.914 30 40 CHEB Cc1cccc(N/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c1 4688128 CQBGUCIMASWYIE-MDZDMXLPSA-N 282.299 3.712 30 40 CHEB C[C@@]1(C(=O)O)CCC[C@]2(C)[C@H]3CCC(=O)C=C3CC[C@@H]12 14620030 DXXGHDAWCPTRPU-XOSAIJSUSA-N 276.376 3.583 30 40 CHEB biogenic,in-vitro C[C@@H](CCc1ccccc1)Nc1ccc(N)cc1C#N 44482547 DUHZAIVWELFRFD-ZDUSSCGKSA-N 265.360 3.574 30 40 CHEB CCCC[C@H]1CC(=O)C=CN1C(=O)OCc1ccccc1 89229010 HKQZGCXWECGGSU-HNNXBMFYSA-N 287.359 3.671 30 40 CHEB Cc1ccc(C)c(N[C@H](C)C(=O)Nc2ccccc2C#N)c1 7041997 BUBLSKYYGMXEDB-CQSZACIVSA-N 293.370 3.614 30 40 CHEB CSc1ccc(/C=C/C(=O)Nc2cccc(C#N)c2)cc1 3374040 RJXQBXWPOJHNSY-JXMROGBWSA-N 294.379 3.932 30 40 CHEB COc1ccc(CN(Cc2cccc(C#N)c2)C2CC2)cc1 12931171 VLPNUPSKDYIMBI-UHFFFAOYSA-N 292.382 3.731 30 40 CHEB COc1ccc(/C(C)=N/Nc2cccc(C)c2)c(O)c1 4926491 DZYSOQXRPXWYMW-SFQUDFHCSA-N 270.332 3.545 30 40 CHEB COc1ccc(-n2cccc2/C=N/c2cccnc2)cc1 408953393 PFSUGMGIZVLQMZ-CPNJWEJPSA-N 277.327 3.632 30 40 CHEB CCCCCC[C@@](C)(O)C#Cc1ccc(N(C)C)cc1 95633018 UITRKIHSLOMDRY-GOSISDBHSA-N 273.420 3.826 30 40 CHEB CCC[C@H]1CCc2c(sc(=O)n2CC2(CC#N)CC2)C1 585098281 OJZUPNJZNJZOCH-LBPRGKRZSA-N 290.432 3.509 30 40 CHEB Clc1ccc(N/N=C/c2cccnc2)cc1Cl 5163091 FCTGJWSLJZCETL-LZYBPNLTSA-N 266.131 3.834 30 40 CHEB C[C@@H]1CCCN(C/C(O)=N/c2nc3ccccc3s2)C1 50097569 XMOAPXCJWGXCKX-LLVKDONJSA-N 289.404 3.616 30 40 CHEB O=C(C[n+]1c(Cl)ccc2ccccc21)c1ccccc1 1870593 DIVMTMQEABSNBP-UHFFFAOYSA-N 282.750 3.664 30 40 CHEB Cc1cc(C)c(/N=C/c2ccc(O)cc2O)c(C)c1 357649 VALFVRSRQPMCBA-RQZCQDPDSA-N 255.317 3.774 30 40 CHEB Cc1cc(N)c(/N=C\c2ccccc2[N+](=O)[O-])cc1C 104115637 RZIDKTXHOOVSET-MFOYZWKCSA-N 269.304 3.544 30 40 CHEB CCCCCCCCCc1ccc(OC[C@H](O)CN)cc1 100237619 MSADXXGVYKCZPU-QGZVFWFLSA-N 293.451 3.678 30 40 CHEB Cc1ccc2nc(NC(=O)c3cccc(C#N)c3)sc2c1 5443076 QKFIAYASZHZJFU-UHFFFAOYSA-N 293.351 3.729 30 40 CHEB CCn1c(/C=N/c2ccc([N+](=O)[O-])cc2)nc2ccccc21 4786137 KTMHVDBRDRZXRM-GZTJUZNOSA-N 294.314 3.715 30 40 CHEB CC(C)CCc1ccc(C#N)n1Cc1ccccc1 226025218 UENNQRJTWHRILH-UHFFFAOYSA-N 252.361 3.997 30 40 CHEB C=CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C 199831311 VRZIHFCJVOVKLU-LBPRGKRZSA-N 299.411 3.578 30 40 CHEB CCCC[C@H](CC)[C@H](O)C#Cc1ccc(F)c(F)c1 95631847 YXNYGNVXXPEIMW-XJKSGUPXSA-N 266.331 3.894 30 40 CHEB CC(C)(C)[C@@]1([C@@H]2O[C@@H]2c2ccc(Cl)cc2)CO1 13764431 NTXHEYMUPOIYSN-BZPMIXESSA-N 252.741 3.595 30 40 CHEB Cc1cccc(/C=N/Nc2cc(C)nc3ccccc23)n1 17108702 JZQLJIMOVVEHPB-WOJGMQOQSA-N 276.343 3.693 30 40 CHEB Cc1[nH]c(S)c(C#N)c1-c1ccc(Br)cc1 1270565 TZLVCSKOTIOWRA-UHFFFAOYSA-N 293.189 3.913 30 40 CHEB CC1CCN(c2nccc(-c3ccccc3)c2C#N)CC1 20219052 ZLJHBRUDXPSULJ-UHFFFAOYSA-N 277.371 3.857 30 40 CHEB N#C[C@H]1C[C@@H](c2cccs2)Nc2ccccc2N1 1578829 QMFYSUPTPDYBCQ-MFKMUULPSA-N 255.346 3.609 30 40 CHEB CCc1c(C)sc(NC(=O)C2CCCC2)c1C#N 2746090 ZBDPXYUQLOIMCH-UHFFFAOYSA-N 262.378 3.619 30 40 CHEB N#CCCN1CCCC[C@H]1c1nc2ccccc2s1 24863567 AJHDMZOZKHVECG-ZDUSSCGKSA-N 271.389 3.737 30 40 CHEB CCOc1cc(/C=N\O)ccc1OCc1ccccc1C 62153254 DZKYQSDMLNRPQV-WQRHYEAKSA-N 285.343 3.781 30 40 CHEB Cc1nn(C)c(C)c1/C=C/C(=O)c1ccc(Cl)cc1 6920987 OVKGAHUEGSOKKJ-CMDGGOBGSA-N 274.751 3.586 30 40 CHEB C[C@@H](Sc1ccccc1)C(=O)Nc1cccc(C#N)c1 15316341 LYXSWDHPWNKCPF-GFCCVEGCSA-N 282.368 3.678 30 40 CHEB Cc1ccc([C@@H](C)NC(=O)c2ccc(C#N)cc2)c(C)c1 32610944 LWBKPBIEGIGTEX-CQSZACIVSA-N 278.355 3.666 30 40 CHEB Cc1ccc(-c2cc3c(nn2)-c2ccccc2/C3=N/O)cc1 13571668 IJIAYHWULYKOIQ-UZYVYHOESA-N 287.322 3.659 30 40 CHEB Cc1cc([C@@H](C)NC(=O)c2ccc(C#N)cc2)c(C)s1 40074301 CFMIGIAUTZBIMP-LLVKDONJSA-N 284.384 3.728 30 40 CHEB Cc1ccc(C(=O)/C=C/c2c(C)n[nH]c2C)cc1C 40139554 NLBDRPJIARGSKD-BQYQJAHWSA-N 254.333 3.539 30 40 CHEB Cc1cccc[n+]1[C@@H]1CCc2c(ccc3ccccc23)C1=O 1598324 DGIZFBOOZDRTBH-LJQANCHMSA-N 288.370 3.806 30 40 CHEB C=CCO[C@H](C)C(=O)N[C@@H](CCC)c1ccc(F)cc1F 79102264 QCTMVCOXTNQULM-ABAIWWIYSA-N 297.345 3.513 30 40 CHEB C[C@H]1C[C@H]1c1ccc(CN(c2ccc(C#N)cn2)C2CC2)o1 42103230 HSQLCJHPFQYRRD-BLLLJJGKSA-N 293.370 3.839 30 40 CHEB O=C(/C=C/c1cccnc1)c1ccc(Br)cc1 5390838 BSVUTQHUCAWGDV-FPYGCLRLSA-N 288.144 3.740 30 40 CHEB C#CCCCCCC(=O)N(C)[C@H](C)c1ccc(OC)cc1 96001667 QSOAOLSKTHSPQX-OAHLLOKOSA-N 287.403 3.798 30 40 CHEB CCCCCCCn1c(-c2nonc2N)nc2ccccc21 8442482 XBKOBSLMTPUFFN-UHFFFAOYSA-N 299.378 3.639 30 40 CHEB CCCn1c(CCCC#N)nc2cc(C)c(C)cc21 225295586 KLBBYOMISWPGOI-UHFFFAOYSA-N 255.365 3.909 30 40 CHEB C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@]3(C)[C@H](O)CC[C@@H]3[C@@H]12 256335399 YSGQGNQWBLYHPE-QSYSPQEQSA-N 288.431 3.735 30 40 CHEB investigational CCCCCC[C@@](C)(O)C#Cc1ccc(OC)c(OC)c1 95631952 MEERESOHQIIFLZ-GOSISDBHSA-N 290.403 3.777 30 40 CHEB N#Cc1c(/N=C/c2cccs2)sc2c1CCC2 13116067 PQDKZDOAEAIAGE-OVCLIPMQSA-N 258.371 3.921 30 40 CHEB CCc1ccc(C(=O)/C=C/Sc2nccc(C)n2)cc1 16161434 PNLGNHXHDBLJJO-PKNBQFBNSA-N 284.384 3.836 30 40 CHEB C[C@H](NC(=O)N[C@H](C)c1ccccc1)c1ccc(C#N)cc1 31102476 IXLBCLRHTMTFAK-KGLIPLIRSA-N 293.370 3.680 30 40 CHEB C=CCn1c(-c2cccs2)nc2nc3ccccc3nc21 540482 UEOYKIRCPGPQAP-UHFFFAOYSA-N 292.367 3.894 30 40 CHEB c1cc([C@H]2CO2)ccc1Oc1ccc([C@H]2CO2)cc1 1681262 NQNRJGLDZNCKRR-HZPDHXFCSA-N 254.285 3.622 30 40 CHEB N#C[C@@H](C(=O)c1cccc(F)c1)c1nc2ccccc2s1 4184000 ULZMHRFXTFJWRY-LBPRGKRZSA-N 296.326 3.925 30 40 CHEB CC/C=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 4475448 HNYBTRGMJVEARV-NTUHNPAUSA-N 276.321 3.526 30 40 CHEB N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc2c(c1)CCC2 4904892 VTNGKRMDKHZHPO-UHFFFAOYSA-N 279.299 3.699 30 40 CHEB O=C(/C=C/c1c(Cl)nc2ccccn12)c1ccc(O)cc1 7785141 ARVKRVHUCMKUKV-CMDGGOBGSA-N 298.729 3.589 30 40 CHEB O=C(/C=C/c1cccs1)c1cccc([N+](=O)[O-])c1 16406608 AXGFLBXACOBKOU-VOTSOKGWSA-N 259.286 3.552 30 40 CHEB C=CCn1c(C)nnc1SC/C=C/c1ccccc1 40159095 YJXFSBKLTXPTCG-JXMROGBWSA-N 271.389 3.578 30 40 CHEB CC(=O)c1cccc(/N=C/c2ccc(N3CCCC3)o2)c1 59138372 GXTNFJVFSJHONJ-LDADJPATSA-N 282.343 3.833 30 40 CHEB N#Cc1cc(Oc2ccccc2C(F)(F)F)ccn1 61815296 RNKPBLKDTQFXSS-UHFFFAOYSA-N 264.206 3.764 30 40 CHEB CCCN(CCC#N)c1ccc(Br)cc1F 95915695 WWTCJUPHRSGOLU-UHFFFAOYSA-N 285.160 3.718 30 40 CHEB Cc1ccccc1C(=O)N1C[C@]2(C)[C@@H]3CC[C@]2(C)[C@]1(C#N)C3 100920892 VDGDKHICIYPODT-DQEVTTJGSA-N 294.398 3.540 30 40 CHEB C=CCn1c(C#N)cc(N)c1Oc1ccc(C)c(C)c1 225885682 ZHQHXNZZFBRFBX-UHFFFAOYSA-N 267.332 3.537 30 40 CHEB CC[C@H]1CCc2nc(S)c(C#N)c(C(F)(F)F)c2C1 804194 ZCTSQRJAZRMBPY-ZETCQYMHSA-N 286.322 3.776 30 40 CHEB COc1cc(C#N)ccc1OCc1cccc2cccnc12 10902986 KDCNQVIYMZSNNJ-UHFFFAOYSA-N 290.322 3.694 30 40 CHEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C/Nc1ccc(N)cc1 100362984 MIMWRPTUCQUBNS-MKLFLIHKSA-N 270.376 3.590 30 40 CHEB C=CCSCC(=O)N1CCC[C@@H]1/C=C/c1ccccc1 96002289 SXDLXNCQHGQFLO-SIFUEBAJSA-N 287.428 3.610 30 40 CHEB COc1ccc2[nH]c(-c3ccccc3)c(/C=N/O)c2c1 408774842 XTMMOENHJLWNQU-LICLKQGHSA-N 266.300 3.652 30 40 CHEB Cc1nc(SCc2cn3ccccc3c2C#N)oc1C 73421145 XXFBYOLYFLLYCM-UHFFFAOYSA-N 283.356 3.708 30 40 CHEB CCn1c(N/N=C/c2ccccc2C)nc2ccccc21 408692488 NNEUUFDIJQYCGD-LDADJPATSA-N 278.359 3.811 30 40 CHEB CCCCC[C@H]1CO[C@H](c2ccc(C#N)cc2)OC1 245240447 SSXIKUCDZOQOKB-KOMQPUFPSA-N 259.349 3.800 30 40 CHEB C=CCCCOc1ccc(/C=C/C(=O)OCC)cc1 3223707 WLUIZLMABSMWES-FMIVXFBMSA-N 260.333 3.608 30 40 CHEB O=C1/C(=C/c2ccnc3cc(Cl)ccc23)N2CCC1CC2 16951262 CDTJGYWUOJDHTR-SXGWCWSVSA-N 298.773 3.524 30 40 CHEB Clc1cc(Cl)cc(N/N=C/c2cccnc2)c1 6242727 HLVHLMCUXCMNSG-LZYBPNLTSA-N 266.131 3.834 30 40 CHEB Cc1cc(C)c2c(c1)/C(=C/C(=O)c1ccccc1)C(=O)N2 5493194 ZEUQWGKSPURZFI-GDNBJRDFSA-N 277.323 3.522 30 40 CHEB N#Cc1ccc(CSCc2ccc(C(=O)O)cc2)cc1 8848155 WAVLYGALZJXCTI-UHFFFAOYSA-N 283.352 3.690 30 40 CHEB N#Cc1ccc(Nc2ccc(Br)cc2)c(N)c1 35674576 KZKHQKZIZLRBKH-UHFFFAOYSA-N 288.148 3.647 30 40 CHEB Cc1ccccc1-n1ccnc1SCCCC#N 40024317 KHBDHLFTVDSPCE-UHFFFAOYSA-N 257.362 3.577 30 40 CHEB Cc1ccc(C)c(/N=N/c2c(O)nc(O)c(C#N)c2C)c1 4631885 UKDSRWADNCQVLT-VHEBQXMUSA-N 282.303 3.705 30 40 CHEB C(=N/Nc1nc2ccccc2[nH]1)\c1ccnc2ccccc12 5456754 ZBTBGVWZZYBOMV-YBFXNURJSA-N 287.326 3.557 30 40 CHEB Cn1cc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cn1 14175825 PYGQZIHXEMCVTA-KPKJPENVSA-N 288.350 3.983 30 40 CHEB CCCCC[C@H](CN(C)C)C(=O)/C=C\c1cccc(O)c1 17106082 WZDGBYBTKNENBH-YUQCYMQKSA-N 289.419 3.733 30 40 CHEB CC1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 19817615 BZTGVBSTOUKXCI-UHFFFAOYSA-N 287.403 3.512 30 40 CHEB CCCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1 95264878 NHMMAEHDXJGRMT-UHFFFAOYSA-N 279.339 3.505 30 40 CHEB O=C(O)/C=C\C(=O)c1ccc(C2CCCCC2)cc1 100446337 YJJOPFUDTMESJU-KHPPLWFESA-N 258.317 3.558 30 40 CHEB CC(C)N1c2ccc(/C=N/O)cc2[C@@H](C)CC1(C)C 223546410 MPTRCHVMWXXKIQ-VAKHEIKFSA-N 260.381 3.995 30 40 CHEB CCCCOc1c(C#N)cc(C(C)(C)C)cc1[N+](=O)[O-] 225293372 YEASFYVYXNWALH-UHFFFAOYSA-N 276.336 3.943 30 40 CHEB C[C@H](COc1ccccc1)N(CCC#N)Cc1ccccc1 1570009172 BABLIRVVVCHHRY-QGZVFWFLSA-N 294.398 3.870 30 40 CHEB C#CCn1c(/C=C/c2ccc(OC)cc2)nc2ccccc21 35167672 HASAUCHDFAKARF-JLHYYAGUSA-N 288.350 3.849 30 40 CHEB N#Cc1ccc(C(=O)Nc2ccnn2C2CCCCC2)cc1 9337563 AJJNAODVTONCJJ-UHFFFAOYSA-N 294.358 3.512 30 40 CHEB N#CCc1ccc(NC(=O)c2ccc3ccccc3n2)cc1 8125596 WWVGPTSXVNTLKL-UHFFFAOYSA-N 287.322 3.553 30 40 CHEB C=CCN1CCC[C@@H]1c1ccc(Br)cc1 66354367 AICXHYGAAWTGOO-CYBMUJFWSA-N 266.182 3.772 30 40 CHEB Cc1ccc(/C=N/c2oc(C)c(C)c2C#N)cc1[N+](=O)[O-] 408918451 KPYLZIVFMOWSHL-CAOOACKPSA-N 283.287 3.735 30 40 CHEB N#Cc1cn(C(=O)c2ccccc2Cl)c2ccccc12 49877157 BSFVMUPPWUNVOX-UHFFFAOYSA-N 280.714 3.855 30 40 CHEB Cc1sc(C(=O)Nc2cccs2)c(C#N)c1C 802014 HLTYYLAHFVXVEK-UHFFFAOYSA-N 262.359 3.550 30 40 CHEB O=C(Nc1cccc(Cl)c1)O/N=C/c1ccccc1O 6414114 HQPNDRKVDMNAKJ-CXUHLZMHSA-N 290.706 3.628 30 40 CHEB C=CCSc1nnc(Nc2ccccc2OCC)s1 6620668 AGBUDHVWTUQEJA-UHFFFAOYSA-N 293.417 3.959 30 40 CHEB Cc1ccc2c(c1)S[C@H](C(=O)Nc1ccc(C#N)cc1)C2 11367508 QWCXULZVTZIJBO-INIZCTEOSA-N 294.379 3.522 30 40 CHEB C#Cc1cccc(NC(=O)Nc2sc(C)c(C)c2C#N)c1 24690212 PAVDRCATYCLEJS-UHFFFAOYSA-N 295.367 3.862 30 40 CHEB C[C@@]1(C(=O)O)CCC[C@]2(C)[C@@H]3CCC(=O)C=C3CC[C@@H]12 31158994 DXXGHDAWCPTRPU-MUIFIZLQSA-N 276.376 3.583 30 40 CHEB biogenic,in-vitro CCOc1ccc([C@H](C)Nc2ccc(C#N)cn2)cc1OC 47511437 QDNCYDMWVJXFLV-LBPRGKRZSA-N 297.358 3.534 30 40 CHEB C[C@H](C1CC1)N(CCC#N)C(=O)c1ccc(F)cc1Cl 69520558 NDBUUFRMBLHJRA-SNVBAGLBSA-N 294.757 3.633 30 40 CHEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(C)o3)S2)cc1 96483675 IHVQMJVAFFVFND-ZROIWOOFSA-N 298.367 3.788 30 40 CHEB CC[C@H](C)n1c(C#N)cc(N)c1Oc1cccc(OC)c1 225883846 DLNBINNGHPAYOE-NSHDSACASA-N 285.347 3.714 30 40 CHEB CC(C)Oc1ccc(/C=N/OCc2ccccc2C#N)cc1 408595013 VIJKTILDBQVJRD-UDWIEESQSA-N 294.354 3.896 30 40 CHEB Brc1ccc(/C=N/c2ccccn2)s1 46285 VFIVEAFGUUWUON-NTUHNPAUSA-N 267.151 3.656 30 40 CHEB Cc1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1C 498933 SFWVVCUPAQVBMQ-XSFVSMFZSA-N 294.398 3.891 30 40 CHEB C=CCNc1nc(-c2ccc(NC(=O)CC)cc2)cs1 2630654 HKIRBWDOZHFOKH-UHFFFAOYSA-N 287.388 3.757 30 40 CHEB Cc1cc(C)c(C#N)c(SCc2csc(C)n2)n1 2710606 SCOXCXHMYYXCTB-UHFFFAOYSA-N 275.402 3.627 30 40 CHEB CC(=O)Nc1ccc(N/C=C/C(=O)c2cccc(C)c2)cc1 2794065 AXDDLPWOXONFEX-ZHACJKMWSA-N 294.354 3.762 30 40 CHEB CCn1c(N/N=C/c2ccccc2)nc2ccccc21 4663604 GSFRANJCEAPVAX-SFQUDFHCSA-N 264.332 3.502 30 40 CHEB N#Cc1cc([N+](=O)[O-])ccc1NCCC1=CCCCC1 5688315 PNAUWIQWTAPNAC-UHFFFAOYSA-N 271.320 3.769 30 40 CHEB Cc1ccc(/C=N/Nc2nncc3ccccc23)c(C)c1 6287674 PPHRFUWLXFWMBR-VCHYOVAHSA-N 276.343 3.693 30 40 CHEB COc1ccccc1-c1cc(C(F)F)nc(S)c1C#N 12395156 YVJPJBVRUDMCPT-UHFFFAOYSA-N 292.310 3.855 30 40 CHEB CN1CCC(/C(=N\O)c2ccccc2)(c2ccccc2)CC1 17140516 RXOFXKTWSFNTEW-ZZEZOPTASA-N 294.398 3.529 30 40 CHEB O=Cc1c(F)cc(C(F)(F)F)cc1C(F)(F)F 38529626 CXWRFYUFIINRJQ-UHFFFAOYSA-N 260.108 3.676 30 40 CHEB C=CCc1cc(CNc2ccccc2)cc(OC)c1O 83514153 PXQGIBAIZGPDKP-UHFFFAOYSA-N 269.344 3.741 30 40 CHEB N#Cc1ccc(NCCCOc2ccc(F)cc2)cc1 97058557 ZZLOMBIUVDNFRM-UHFFFAOYSA-N 270.307 3.578 30 40 CHEB COc1ccc(/C=N\c2ccccc2C)cc1OC 103610712 XPUDSOZEVRVJAG-BOPFTXTBSA-N 255.317 3.763 30 40 CHEB C=CCOc1ccc(C2=NN(c3ccccc3)CC2)cc1 255188885 MGBQSZUESGWONC-UHFFFAOYSA-N 278.355 3.866 30 40 CHEB C[C@H](Nc1oc(-c2ccco2)nc1C#N)c1ccccc1 352177 ZKPMZIARYJWEMD-NSHDSACASA-N 279.299 3.979 30 40 CHEB Cc1cc(C)cc(Oc2cc(C#N)c(C#N)cc2[N+](=O)[O-])c1 572073 ILTSLSJAZQFCAI-UHFFFAOYSA-N 293.282 3.747 30 40 CHEB CC1(C)C=C(N2CCCCC2)C(=O)c2ccccc21 1745174 UYTGUFYCISJURG-UHFFFAOYSA-N 255.361 3.530 30 40 CHEB CSc1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1 5163322 OMFCAHNZXJTJSI-MHWRWJLKSA-N 286.356 3.553 30 40 CHEB Cc1ccc(N/N=C/c2ccc(O)c(O)c2)cc1Cl 5444374 BZCMECONURDTSM-LZYBPNLTSA-N 276.723 3.506 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccc(C)s2)cc1O 8080328 GYMMGCXDJQLKAB-GQCTYLIASA-N 274.341 3.667 30 40 CHEB N#Cc1c2c(cn3c1nc1ccccc13)CCCCC2 13217416 VNIDBBJOCNJGGW-UHFFFAOYSA-N 261.328 3.628 30 40 CHEB C[C@H](NC(=O)c1ccc(C#N)cc1)c1ccccc1Cl 17908024 ZNRCQKFDHRTPCE-NSHDSACASA-N 284.746 3.703 30 40 CHEB C=CCNC(=O)c1cc(C)n([C@@H](C)c2ccccc2)c1C 24538248 XEOQJJGWACRNHM-AWEZNQCLSA-N 282.387 3.630 30 40 CHEB CCOc1ccc(/N=C\c2ccc(N(C)C)cc2)c(O)c1 95548206 HLNQGABJMLYGGY-PDGQHHTCSA-N 284.359 3.608 30 40 CHEB FC(F)(F)C1=C(Cl)C(F)(F)C(F)(F)C1(F)F 95707867 SPJMTEPSABEJSM-UHFFFAOYSA-N 278.501 3.961 30 40 CHEB Cc1sc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2C3)c(C#N)c1C 102180189 XYCZSXUTWDRPHM-IJLUTSLNSA-N 274.389 3.611 30 40 CHEB CCOP(=O)(/N=C1/[C@H]2CC[C@@H](C2)[C@H]1C)OCC 301054436 MLLBXCXWGRVBNV-MLWJFXJWSA-N 259.286 3.675 30 40 CHEB CSc1ccccc1/N=C/c1ccc(O)c([N+](=O)[O-])c1 408964323 QSUSQEBXZSQKMH-OQLLNIDSSA-N 288.328 3.773 30 40 CHEB Cc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)s1 572179 NUYLCNNULPYRPT-SFQUDFHCSA-N 286.400 3.644 30 40 CHEB C=CC[C@@H]1CC=C[C@H](C)N1C(=O)OCc1ccccc1 3354705 ZIHKRMPHQOGTEV-GOEBONIOSA-N 271.360 3.918 30 40 CHEB C/C(=N\C(c1ccccc1)c1ccccc1)N(C)C 3944550 LONKYVIUVUQARL-NBVRZTHBSA-N 252.361 3.756 30 40 CHEB CCCCCC[C@@H]1CC(=O)C=C(C)[C@H]1C(=O)OCC 4023760 DMEWCRDHMNIMEM-UKRRQHHQSA-N 266.381 3.671 30 40 CHEB biogenic O=C(/C=C/c1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1 16952488 XCHYJMLZAJKYMN-CMDGGOBGSA-N 292.294 3.972 30 40 CHEB CCc1ccc(C(=O)/C=C/Nc2ccccc2C(=O)O)cc1 33663492 KGFKUJIYMRTUDW-VAWYXSNFSA-N 295.338 3.756 30 40 CHEB C#CC1(O)C[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)C1 73242966 PWVICUJDTDASAC-RTBURBONSA-N 291.394 3.559 30 40 CHEB O=C(/C=C(\O)c1ccncc1)c1ccc(Cl)cc1 103713031 IJGFZLMBCAGNSB-ZROIWOOFSA-N 259.692 3.517 30 40 CHEB O=C(/C=C(/OB(F)F)c1ccccc1)c1ccccc1 195761844 SGGDSTGSFUIPBJ-RVDMUPIBSA-N 272.059 3.851 30 40 CHEB CC(C)Cn1c(C#N)cc(N)c1Cc1cccc(Cl)c1 225852299 AZUAADFXANMAHY-UHFFFAOYSA-N 287.794 3.842 30 40 CHEB CCCCCCCCNC(=O)C1[C@@H]2CCCC[C@@H]12 3159843 ROHFENCCRMZGFO-ZIAGYGMSSA-N 251.414 3.899 30 40 CHEB FC(F)Oc1ccccc1/C=N/n1cnc2ccccc21 3198476 GXYFXTFZCGMSTP-DJKKODMXSA-N 287.269 3.520 30 40 CHEB CCCC[C@@H](/C=N/Nc1ccc([N+](=O)[O-])cn1)CC 5139092 WNRPDSCCUJCKQP-ZRRZQRFHSA-N 264.329 3.604 30 40 CHEB COc1ccc(OC)c(C(=O)/C=C/c2ccccc2OC)c1 7744817 GNXWDCYUIVJPQR-CSKARUKUSA-N 298.338 3.609 30 40 CHEB CC1(C)Oc2ccccc2[C@@H]2O[C@](C)(C#N)CC[C@@H]21 12652343 OCCKPAXCEIDZSF-NOLJZWGESA-N 257.333 3.608 30 40 CHEB O=C(/C=C\Nc1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 13381911 WJHOHPFCHMPUHL-HJWRWDBZSA-N 286.262 3.542 30 40 CHEB C/C(=N\Nc1cccc(Cl)c1)c1ccc(O)cc1 57270405 ZDXRIALGNPWILF-MHWRWJLKSA-N 260.724 3.882 30 40 CHEB O=C1C(O)=C[C@@H](Nc2cccc(F)c2)c2ccccc21 72422427 KMUPWSSROGALOG-CQSZACIVSA-N 269.275 3.617 30 40 CHEB CCCCCCCCNCc1cnc(N2CCCC2)nc1 103596717 QCWMOVNROCOOLC-UHFFFAOYSA-N 290.455 3.527 30 40 CHEB Cc1ccc(C)c(NC(=O)[C@H](C#N)Cc2cccs2)c1 419681 SDKXLAZOZWSTEG-ZDUSSCGKSA-N 284.384 3.686 30 40 CHEB COc1cccc(/C=C/C(=O)c2ccccc2C)c1 57903861 SZEUCCDVHSPJLI-ZHACJKMWSA-N 252.313 3.900 30 40 CHEB Cc1ccc(N[C@H](C)C(=O)Nc2sccc2C#N)cc1C 28906983 CCFMBBFYZYTMTQ-GFCCVEGCSA-N 299.399 3.676 30 40 CHEB N#C[C@@H]1[C@H]2C[C@@H]3[C@@H]([C@H]2c2ccc(Br)cc2)[C@H]13 104105724 CNVRHLPCLSZXRL-QUGYJXMDSA-N 274.161 3.568 30 40 CHEB CCOc1cccc(/C=N/CCc2cccs2)c1O 6787678 RWFHYVOEDDWHRH-LFIBNONCSA-N 275.373 3.514 30 40 CHEB N#Cc1cccc(/C=C2/CSc3ccccc3C2=O)c1 96939770 DGYRZRPYDLLPEQ-ZROIWOOFSA-N 277.348 3.930 30 40 CHEB C=CCOC(=O)c1ccc(-c2nc3ccccc3[nH]2)cc1 226235322 LAAYPZLEBIJFLG-UHFFFAOYSA-N 278.311 3.573 30 40 CHEB C=C(Br)CCCc1ccccc1OC 953043837 LHSUGAHBVSBZMK-UHFFFAOYSA-N 255.155 3.927 30 40 CHEB CSc1cc(-c2ccccc2Cl)oc(=O)c1C#N 6398835 RSOSYLHZMZBEGF-UHFFFAOYSA-N 277.732 3.554 30 40 CHEB COc1ccc2c(c1)O/C(=C\c1ccccc1C)C2=O 537078 XKZIXQXQVDIDCC-SXGWCWSVSA-N 266.296 3.620 30 40 CHEB biogenic COc1cccc(/C=N/c2ccc(C)cc2)c1OC 1233466 FPWSIDFDCCCECV-GZTJUZNOSA-N 255.317 3.763 30 40 CHEB C=CCN(C(C)=O)c1nc(-c2ccc(C)cc2)cs1 4672988 WZLWZFBNMDFYLL-UHFFFAOYSA-N 272.373 3.657 30 40 CHEB Cc1ccc(/C=N\Nc2nc3cc(Cl)ccc3[nH]2)o1 4725868 APHKDARJIGKYFO-CHHVJCJISA-N 274.711 3.564 30 40 CHEB N#C[C@H](C(=O)c1cccs1)c1nc2ccccc2s1 5777623 IJMRNDDBLQYSHL-SECBINFHSA-N 284.365 3.848 30 40 CHEB C[C@@H](SCC(=O)Nc1ccccc1C#N)c1ccccc1 6313943 BYIRIMOWSIJXHY-CYBMUJFWSA-N 296.395 3.991 30 40 CHEB FC(F)(F)c1ccc2nccc(NCCS)c2c1 36533617 UPMYNDOHXUCSEI-UHFFFAOYSA-N 272.295 3.595 30 40 CHEB CCc1ccc(CNC(=O)Nc2cccc(C#N)c2)s1 45959729 IIXPHGHTWZARCC-UHFFFAOYSA-N 285.372 3.504 30 40 CHEB CCCN(CC#Cc1ccc(OCC)cc1)CCC 95632091 RCXICOBXFPRDCM-UHFFFAOYSA-N 259.393 3.559 30 40 CHEB N#Cc1ccc(N2CCC(Cc3ccccc3)CC2)c(N)c1 98148693 PPWHDDWPXGCAPQ-UHFFFAOYSA-N 291.398 3.600 30 40 CHEB O=[N+]([O-])c1cccc(/C=N\c2cccc(Cl)c2)c1 100481832 OVBDZJKHSCHXBO-DHDCSXOGSA-N 260.680 3.999 30 40 CHEB CCCCCCCCCC(=O)NCC[N+](C)(CC)CC 104110073 SGSHHEGACBBFKI-UHFFFAOYSA-O 285.496 3.730 30 40 CHEB CCCCCCCCCCCCNC(=O)C(=O)NC(C)C 105517349 GWGCAOXPGQZGAH-UHFFFAOYSA-N 298.471 3.548 30 40 CHEB CN(Cc1ccc(C#N)cc1)Cc1cccc(O)c1Cl 507187623 CVXIRTVKRNDLFI-UHFFFAOYSA-N 286.762 3.549 30 40 CHEB CCOc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 43576 FVHKQLAQQMARJA-UHFFFAOYSA-N 278.307 3.548 30 40 CHEB Cc1ccccc1N/N=C(/C#N)C(=O)c1ccc(Cl)cc1 353278 SIIVULOAERSHPG-HKWRFOASSA-N 297.745 3.823 30 40 CHEB CSc1nnc(S[C@H](C#N)C2CCCCC2)s1 71908665 IWVKHWIIJVCBIU-SECBINFHSA-N 285.463 3.825 30 40 CHEB Cc1ccc(C(=O)/C=C/c2ccc3c(c2)OCCO3)s1 16046752 HCOFMERQANGYHI-HWKANZROSA-N 286.352 3.724 30 40 CHEB CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C\N(O)c1ccccc1 33368415 MGUFBGGZIPDVJW-LIQNAMIISA-N 271.360 3.791 30 40 CHEB CC/N=C1/S/C(=C/c2ccccc2Cl)C(=O)N1CC 35041838 KEBDHNBHNYNNIX-KDKDSYKCSA-N 294.807 3.652 30 40 CHEB COc1ccc(C(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1 222948593 VSVDUMYKVUQRAM-UHFFFAOYSA-N 292.338 3.503 30 40 CHEB CCCC[C@@H](CC)[C@@H](O)C#Cc1ccc(OC)c(F)c1 95632209 DACWRBMQXVXWMU-ZBFHGGJFSA-N 278.367 3.763 30 40 CHEB CC(=O)/C(=C\c1ccc(N(C)C)cc1)c1ccccc1 16957427 BYNFFMSILXVXSI-QGOAFFKASA-N 265.356 3.882 30 40 CHEB O=[N+]([O-])c1ccc(N/N=C(\Cl)c2ccccc2)cc1 5052503 JFDRODAOMXUGGM-SSZFMOIBSA-N 275.695 3.607 30 40 CHEB C/C(=N\Nc1ccc(F)cc1F)c1ccccc1O 13120572 PRUUFOWPTAVWQS-RQZCQDPDSA-N 262.259 3.507 30 40 CHEB N#Cc1cccnc1NCCC12CC3CC(CC(C3)C1)C2 15164403 VRDDECVKUPFJPH-UHFFFAOYSA-N 281.403 3.972 30 40 CHEB Cc1n[nH]c(C)c1/C=C/C(=O)c1ccc(OC(F)F)cc1 40114064 FKEYJLNNGAJHOT-BQYQJAHWSA-N 292.285 3.524 30 40 CHEB CC/C=C(\C)C(=O)Nc1cccc(OCCCC#N)c1 55570037 JSPAOCHMGGLCRQ-NTUHNPAUSA-N 272.348 3.664 30 40 CHEB C=CCOc1cccc(NC(=O)Nc2ccccc2OC)c1 56516900 CVGHGRDJGKUINR-UHFFFAOYSA-N 298.342 3.904 30 40 CHEB CCCCCCCc1ccc(C(=O)COC(C)=O)cc1 575357723 YWNNKPUSHMTJCX-UHFFFAOYSA-N 276.376 3.945 30 40 CHEB COc1cc(/C=C2/C(=O)C=C(C)CC2(C)C)ccc1O 1635833 FDLWQLOZQJHTJL-JYRVWZFOSA-N 272.344 3.730 30 40 CHEB O/N=C\c1ccccc1OCc1ccccc1Cl 6926924 YEMBTGSCXXONLN-SXGWCWSVSA-N 261.708 3.727 30 40 CHEB Cc1ccccc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1 8322501 IUEXWGXSQOIHEP-MDZDMXLPSA-N 267.284 3.799 30 40 CHEB Cc1ccc(N/C(S)=N/c2ccccn2)c(C)c1 13658965 DNOYMPGXCHOGHR-UHFFFAOYSA-N 257.362 3.728 30 40 CHEB Oc1ccccc1/C=N\N=C/c1ccc(Cl)s1 16919646 WIHDQFSDRGDNHJ-UOUVAZQYSA-N 264.737 3.560 30 40 CHEB Cc1cc(C)cc(N/C=C/C(=O)c2ccc3c(c2)OCO3)c1 44842349 OYMAKUKVLHLBOE-AATRIKPKSA-N 295.338 3.841 30 40 CHEB COc1ccc(C(=O)/C=C/c2ccccc2)cc1F 57645203 ZEJVCZWBYZCPOW-VQHVLOKHSA-N 256.276 3.730 30 40 CHEB Oc1ccc(Cl)cc1/C=N\c1ccc2c(c1)OCO2 102047645 JQWZFDDINFEXQF-APSNUPSMSA-N 275.691 3.525 30 40 CHEB C#CCOc1ccc(CNc2ccccc2Cl)cc1 6620235 FTPAGYQBLKDMFB-UHFFFAOYSA-N 271.747 3.964 30 40 CHEB C/C(=N\O)c1ccc2c(c1)c1cc(/C(C)=N/O)ccc1n2C 8565405 FLWJMRMCBRKRPD-XOBNHNQQSA-N 295.342 3.728 30 40 CHEB C/C(=N\Nc1ccccc1C(F)(F)F)c1ccncc1 13040939 OPNIXMTZRMSCLF-VXLYETTFSA-N 279.265 3.937 30 40 CHEB Cc1ccc(/C=C2\Oc3cc(O)cc(C)c3C2=O)cc1 6719672 OOWXAFWFHQAXNZ-NVNXTCNLSA-N 266.296 3.625 30 40 CHEB biogenic N#Cc1ccc(CN[C@@H]2CCCOc3ccc(F)cc32)cc1 71825297 JKSWKAFCDHXZCL-QGZVFWFLSA-N 296.345 3.701 30 40 CHEB COc1ccc([C@@H]2CCCN2Cc2cccc(C#N)c2)cc1 16339375 VNYYYWAHAPXTHB-IBGZPJMESA-N 292.382 3.904 30 40 CHEB N#C[C@@H]1c2ccccc2C=CN1C(=O)OCc1ccccc1 5104234 QCCHDEQFKVNURN-QGZVFWFLSA-N 290.322 3.874 30 40 CHEB Br/C(=N/Nc1ccccc1)c1ccccc1 13410530 KKUNOYUXDKDMEI-DTQAZKPQSA-N 275.149 3.855 30 40 CHEB Cc1cc(C)nc(N/N=C/c2ccc3ccccc3c2)n1 6425482 BICSTGBORYIXQV-WOJGMQOQSA-N 276.343 3.693 30 40 CHEB Cc1cc(Cl)ccc1NC(=O)c1ccc(C#N)cc1 5577948 CVMBGONBYCDVMR-UHFFFAOYSA-N 270.719 3.772 30 40 CHEB Cc1ccc(C(=O)/C=C/Nc2ccc3c(c2)OCO3)cc1 100482635 NHHJHEYHAJDCDI-CMDGGOBGSA-N 281.311 3.532 30 40 CHEB CCCCCCCCCCCC(=O)N[C@@H](CC)C(=O)O 100951866 RSLJJRNCGLGZLT-AWEZNQCLSA-N 285.428 3.887 30 40 CHEB Cc1ccc(Oc2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1C 82316 USTUQXWWWYOXGR-UHFFFAOYSA-N 293.282 3.747 30 40 CHEB C=CC[C@@]1(Nc2ccccc2)C[C@@H](C)N(C)C[C@H]1C 4956258 VNEVZWHHGRSVRH-BFYDXBDKSA-N 258.409 3.774 30 40 CHEB O=C(/C=C\C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 5119088 OTMHSXSPMNUEDL-WAYWQWQTSA-N 294.521 3.704 30 40 CHEB Clc1cccc(/C=N/Nc2nncc3ccccc23)c1 5119694 VMMCWHXAYNDTPA-RQZCQDPDSA-N 282.734 3.729 30 40 CHEB COP(=O)(OC)[C@@H](C)C/C(C)=N/Nc1ccccc1 5747059 SCHYKCPZWYAXGT-SEVUAYLXSA-N 284.296 3.739 30 40 CHEB CCCc1cc(S)n2c(nc3ccccc32)c1C#N 6349985 CRYFLUGDTOFKIM-UHFFFAOYSA-N 267.357 3.600 30 40 CHEB N#Cc1cccc(NC(=O)c2ccc3c(c2)CCCC3)c1 8061171 FFIJCMLXVGDEEU-UHFFFAOYSA-N 276.339 3.689 30 40 CHEB C=CC[C@](C)(NCCc1ccccc1)c1ccco1 19455560 IJYXMFGUZDROSD-KRWDZBQOSA-N 255.361 3.903 30 40 CHEB Cc1cc(C(=O)N[C@@H](C#N)C2CCCCC2)sc1C 87567097 ZWUUNIHYMDFOJS-ZDUSSCGKSA-N 276.405 3.567 30 40 CHEB CC(C)(C)NCC(F)(F)C(F)(F)C(F)(F)C(F)F 95671323 YDSAEWNTMYRFPF-UHFFFAOYSA-N 287.194 3.546 30 40 CHEB Oc1ccccc1/C=N\c1ccc(Br)cc1 96299816 VWAMOQWOPYDCQR-DHDCSXOGSA-N 276.133 3.905 30 40 CHEB C[C@@H](NC(=O)CC#N)c1ccc(Oc2ccccc2)cc1 97377929 BAZPUONGXHGAFN-CYBMUJFWSA-N 280.327 3.570 30 40 CHEB CC(=O)c1ccc(/N=C/c2cc(C)c(O)c(C)c2)cc1 110120662 WTUCNSAKCOMDJZ-VCHYOVAHSA-N 267.328 3.962 30 40 CHEB CC(=O)Oc1ccc(Nc2cccc(Cl)c2C#N)cc1 392767 LRWZABSWHGHNOR-UHFFFAOYSA-N 286.718 3.881 30 40 CHEB O=C(/C=C\c1ccccc1)/C=C\c1ccccc1O 31830040 FDFRSFSHWUDRTJ-MIMPSMLTSA-N 250.297 3.688 30 40 CHEB C=CCOc1ccc(NC(=O)C2(c3ccccc3)CC2)cc1 225940067 VEYOUXMXYSJIRK-UHFFFAOYSA-N 293.366 3.922 30 40 CHEB Clc1ccccc1/N=C/c1ccc2c(c1)OCO2 95857860 JAANGTGIEOZZHP-LZYBPNLTSA-N 259.692 3.819 30 40 CHEB N#CCCCCCCC(=O)c1cnccc1Cl 91676226 PWIGUWRQNRQJTN-UHFFFAOYSA-N 250.729 3.782 30 40 CHEB C[C@H](OC(=O)c1ccc(Br)cc1)C(C)(C)C#N 95435521 AKTVATBXQBYKAU-VIFPVBQESA-N 296.164 3.544 30 40 CHEB C=C(C)CSc1nc2ccsc2c(=O)n1CC1CC1 1775967745 BQTCXYSEUKBILS-UHFFFAOYSA-N 292.429 3.536 30 40 CHEB Cc1cc(-c2ccccc2)c(C#N)c(SCC#N)n1 5739649 KEZGUMVIZHVJOX-UHFFFAOYSA-N 265.341 3.544 30 40 CHEB O=[N+]([O-])[C@@H]1CCCC/C1=N\c1cccc(Cl)c1 17887436 QAMKGOKFLRZGTL-SLQMCABGSA-N 252.701 3.632 30 40 CHEB C[C@H]1CCCCN1CC#C[C@]1(C)CCCC(C)(C)O1 6668839 RRUDIIVBXNZDGC-RDJZCZTQSA-N 263.425 3.602 30 40 CHEB C(=N/c1ccc(/N=C/c2cccnc2)cc1)\c1cccnc1 346933 AYITUBJHRXJUEE-JFMUQQRKSA-N 286.338 3.978 30 40 CHEB Oc1ccc(Cl)cc1/C=N/c1ccc2c(c1)OCCO2 217873 AHINMAVDDOJLGK-RQZCQDPDSA-N 289.718 3.567 30 40 CHEB CSc1ccc([C@H](C)Nc2ccc(C#N)cn2)cc1 42102802 SMLQPKXAHIXLJF-NSHDSACASA-N 269.373 3.848 30 40 CHEB O=C1C(=Cc2ccc(Cl)s2)C(=O)c2ccccc21 1093646 LHSRSIMDZQRERE-UHFFFAOYSA-N 274.728 3.864 30 40 CHEB C[C@]1(C(Cl)(Cl)Cl)C=CC(=O)C(Cl)=C1 1722257 SQQZIZVNCQSAPQ-ZETCQYMHSA-N 259.947 3.625 30 40 CHEB CCCC[C@H](C(=O)c1ccccc1)[n+]1ccccc1 6379735 YFXUFCAXKZVOHN-MRXNPFEDSA-N 254.353 3.588 30 40 CHEB Cc1cc(=O)oc2cc(NCc3ccccc3C#N)ccc12 57722648 QJGJVVCHEOZHRO-UHFFFAOYSA-N 290.322 3.585 30 40 CHEB Cc1ccc(-n2c(C)cc(C(=O)CC#N)c2C)cc1C 3321976 LXAABDDBWNKMJN-UHFFFAOYSA-N 266.344 3.807 30 40 CHEB Oc1ccc(Br)cc1/C=N/Cc1cccs1 5289178 UBEDIQMWEVEJRM-VGOFMYFVSA-N 296.189 3.835 30 40 CHEB Clc1nc2ccccc2cc1/C=N/Nc1ccccn1 5657977 RITXRHDEDMGHBG-VCHYOVAHSA-N 282.734 3.729 30 40 CHEB Cc1ccc(C(=O)/C=C/Nc2ccc(C#N)cc2)cc1C 44843974 KBCIPYIUSDNYJM-MDZDMXLPSA-N 276.339 3.984 30 40 CHEB N#CCc1ccc(OC(F)(F)[C@H](F)OC(F)(F)F)cc1 98210919 BBDSWBVZTSMPKI-SECBINFHSA-N 299.170 3.556 30 40 CHEB O/N=C1\CCCCCC[C@H]1n1cnc2ccccc21 5338695 HMEUCJFXOPAKCF-OVGFGYAMSA-N 257.337 3.762 30 40 CHEB CCCCCCCOc1ccc(C(=O)O)c(F)c1 2512355 MOAUWOLMECDVNG-UHFFFAOYSA-N 254.301 3.873 30 40 CHEB C=C(C)COc1ccc(C(=O)c2ccccc2)cc1 1556190 NSZISQULSNKJQG-UHFFFAOYSA-N 252.313 3.873 30 40 CHEB CCN(Cc1noc(C(C)C)n1)[C@H](C)c1ccc(C#N)cc1 53610293 FZFPGHMQWMAVRI-CYBMUJFWSA-N 298.390 3.648 30 40 CHEB C[C@@H](Nc1c(C#N)cnc2ccccc12)c1ccncc1 37507656 SIFSGNRQEVZOBS-GFCCVEGCSA-N 274.327 3.675 30 40 CHEB Clc1ccc(/C=N/c2ccc3c(c2)OCO3)cc1 3181965 ZEHXDFPQLBOXGT-LZYBPNLTSA-N 259.692 3.819 30 40 CHEB CCCCOc1ccc(C2=CC(=O)[C@H](C(C)=O)CC2)cc1 3194608 KWANZFMTAYBZOQ-KRWDZBQOSA-N 286.371 3.817 30 40 CHEB N#Cc1cccc(CN[C@H]2CCC[C@@H](C(F)(F)F)C2)c1 35257517 YHSDTLVFNVCCLX-KGLIPLIRSA-N 282.309 3.769 30 40 CHEB CCOC(=O)c1cccc(/N=C\c2cc(C)c(O)c(C)c2)c1 109024224 YLUVQGAOKCMLAR-ODLFYWEKSA-N 297.354 3.936 30 40 CHEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC=CC(=O)[C@@]43C)[C@@H]1CCC2=O 118927557 YJAXECHITCSXAX-OCANJJRCSA-N 286.415 3.943 30 40 CHEB O=C(/C=C/c1ccsc1)c1ccc2c(c1)CCO2 13007044 DEXGNOHILFGYTF-HNQUOIGGSA-N 256.326 3.579 30 40 CHEB Cc1ccc(N/C(S)=N\N=C2\C[C@H]3CC=C[C@H]23)c(C)c1 13132761 AVLRAPXDMAWMOO-QLTQQZPISA-N 285.416 3.953 30 40 CHEB Fc1cccc(Cl)c1/C=N/Nc1nc2ccccc2[nH]1 5451090 WNKGPQKIECJSQX-CAOOACKPSA-N 288.713 3.801 30 40 CHEB Fc1ccc(N/C(=N\C2CC2)c2ccccc2)cc1 6850741 AEUCJDLLTCWJNK-UHFFFAOYSA-N 254.308 3.847 30 40 CHEB Cc1nc(C#N)c(N/N=C/c2ccc(C(C)(C)C)cc2)o1 15226414 PHKMAWKNSVZCLI-VCHYOVAHSA-N 282.347 3.598 30 40 CHEB Cc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1C 32126553 WCBMAUOINSMIKD-QPJJXVBHSA-N 280.323 3.928 30 40 CHEB COc1ccc(/C=C2/CCc3ccccc3C2=O)cc1O 33377881 WZABPKWZZLRQDA-UVTDQMKNSA-N 280.323 3.613 30 40 CHEB COc1ccc(/C=C2/CC[C@H]3C(=O)CCC[C@]3(C)C2=O)cc1 33940189 ICUCUBJKXKPDLK-IIQDMIMZSA-N 298.382 3.817 30 40 CHEB CCCN(CCC#N)c1cccc(Br)c1 95915532 KVKDOFXWJHAGGJ-UHFFFAOYSA-N 267.170 3.579 30 40 CHEB CCCCC[C@H](O)C#Cc1ccc(F)c(Cl)c1 95632863 PETATUNHIHMVGY-LBPRGKRZSA-N 254.732 3.772 30 40 CHEB CCCCCCC(=N\O)/C(=N/O)c1ccc(C)cc1 5417908 UCNWHCAPLWVQMJ-YXLFCKQPSA-N 262.353 3.974 30 40 CHEB COc1ccc(Nc2cc(C)c(C#N)c(Cl)n2)cc1 12446183 GVOYMUQGWOYKRW-UHFFFAOYSA-N 273.723 3.667 30 40 CHEB Cc1ccc(-c2csc(N/N=C/c3cccnc3)n2)cc1 28465441 AFQWYLNRSFNGOL-VCHYOVAHSA-N 294.383 3.960 30 40 CHEB O=C(/C=C/c1csc([N+](=O)[O-])c1)c1cccs1 48578897 AAUINNDJQFEKJE-ONEGZZNKSA-N 265.315 3.614 30 40 CHEB O=C(O)COc1ccc(Cl)cc1/C=N/c1ccccc1 409216533 JBEADXXEXIOPRC-RQZCQDPDSA-N 289.718 3.554 30 40 CHEB COc1ccccc1/N=C/c1cc(Cl)ccc1O 4670516 CGAOAKHDDQNBGQ-CXUHLZMHSA-N 261.708 3.805 30 40 CHEB C=CCCc1ccc(Br)cc1C(=O)OCC 39951697 KTHQHNDCUFKMOZ-UHFFFAOYSA-N 283.165 3.744 30 40 CHEB CCCCn1c(C#N)cc(N)c1Oc1ccc(C)cc1 225880391 ARKXRVCTHBNDAI-UHFFFAOYSA-N 269.348 3.843 30 40 CHEB CC(C)Cn1c(C#N)cc(N)c1Sc1ccccc1 225887677 WULQOZJKLJUQIT-UHFFFAOYSA-N 271.389 3.749 30 40 CHEB CCC[C@@H]1CCc2c(sc(=O)n2CC2(CC#N)CC2)C1 585098272 OJZUPNJZNJZOCH-GFCCVEGCSA-N 290.432 3.509 30 40 CHEB N#Cc1cccc(CN[C@H]2CCCc3ccccc32)c1 20133486 QGLYMFFMGLVVTF-SFHVURJKSA-N 262.356 3.725 30 40 CHEB CCN1CCC(=NNc2ccc(C)c(Cl)c2)CC1 4948235 LCQLESPHIAYMPO-UHFFFAOYSA-N 265.788 3.532 30 40 CHEB CC(C)Cc1nc(C#N)c(N[C@H](C)c2ccccc2)o1 1463471 NYFKUSXHUSFIET-GFCCVEGCSA-N 269.348 3.918 30 40 CHEB COC(=O)c1ccccc1N/C=C\C(=O)c1cccc(C)c1 6628051 NLUADNOZLFDHEB-KHPPLWFESA-N 295.338 3.590 30 40 CHEB COc1cccc(/C=N/c2ccc(C)c(F)c2)c1O 13130825 LIAXUEYFJGDEDE-RQZCQDPDSA-N 259.280 3.599 30 40 CHEB CC1=NN=C(C)C1=NNc1cc(Cl)ccc1Cl 100457507 IXMBWJMIFMVAQT-UHFFFAOYSA-N 269.135 3.612 30 40 CHEB O=C(c1ccc(C(F)(F)F)cc1F)C(F)(F)F 169096401 LQUBTWYHSXPTNU-UHFFFAOYSA-N 260.108 3.590 30 40 CHEB Cc1ccc2cccc(OCc3ccc(C#N)cc3)c2n1 5198560 KXNKOUPKYBEVRH-UHFFFAOYSA-N 274.323 3.994 30 40 CHEB COc1ccc(C(=O)/C=C2\Sc3ccccc3N2C)cc1 12466513 UQGDGKXDRXRBGM-BOPFTXTBSA-N 297.379 3.961 30 40 CHEB O=C1/C(=C/c2ccccc2O)Sc2ccccc21 13582142 HLPGRFCGYOULHX-ZROIWOOFSA-N 254.310 3.722 30 40 CHEB CCOc1cccc(/C=C2/Cc3c(O)cccc3C2=O)c1 40139829 VRGOFSKFIATBKW-LCYFTJDESA-N 280.323 3.613 30 40 CHEB CCCCCC(Br)(Br)C#N 95869779 AAKAUBPKRRQJLY-UHFFFAOYSA-N 268.980 3.576 30 40 CHEB Cc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2C)cc1 100032956 JPXGHPXZZYOEBV-MHWRWJLKSA-N 254.289 3.962 30 40 CHEB C/C(=N/O)c1ccc2c(c1)c1cc(/C(C)=N\O)ccc1n2C 100720549 FLWJMRMCBRKRPD-BJPQZVBLSA-N 295.342 3.728 30 40 CHEB Cc1ccc(C(=O)[C@@H](C#N)C(=O)c2ccc(C)s2)cc1 100871549 UKSOGFCFDVVLTA-CYBMUJFWSA-N 283.352 3.570 30 40 CHEB N#C[C@H](C(=O)/C=C/c1ccccc1)/C(O)=N/C1CCCCC1 58270077 UKDZCYXUPSKIJE-LPQFERQCSA-N 296.370 3.698 30 40 CHEB Cc1ccc(/N=C\c2cccc([N+](=O)[O-])c2)cc1C 104225777 OVZHWEPPOJVUGK-YBEGLDIGSA-N 254.289 3.962 30 40 CHEB Cc1cccc(N/N=C(\C#N)c2nc3ccccc3s2)c1 108242327 JVDVEEIXXVYZLI-XSFVSMFZSA-N 292.367 3.945 30 40 CHEB C[C@@H]1CN(Cc2cn3ccccc3c2C#N)c2ccccc21 84715188 YNEWQRFYPMBPJX-CQSZACIVSA-N 287.366 3.935 30 40 CHEB N/C(=N/OCCOc1ccc2ccccc2c1)C1CCCC1 84605995 ZLZSMGUGIMNCCQ-UHFFFAOYSA-N 298.386 3.698 30 40 CHEB O=[N+]([O-])c1ccc(/N=C\c2ccc(N3CCCC3)cc2)cc1 408959541 ASKDXZFOGREUID-AQTBWJFISA-N 295.342 3.946 30 40 CHEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccc(C)cc1 408743286 ZSMWYDGZDFUBJF-MIQLPHMESA-N 291.354 3.736 30 40 CHEB CCCC[C@H](O)C#Cc1ccc(Cl)c(Cl)c1 95633496 YCXXVSUMVOZVTN-NSHDSACASA-N 257.160 3.896 30 40 CHEB Cc1ccccc1C(=O)Oc1c(C)cc(/C=N\O)cc1C 256053406 RIJSVRQERMBIDZ-ZDLGFXPLSA-N 283.327 3.639 30 40 CHEB CCCC[C@H](/C=N/Nc1ccc([N+](=O)[O-])cn1)CC 5139045 WNRPDSCCUJCKQP-BTAWCLGRSA-N 264.329 3.604 30 40 CHEB N#Cc1ccccc1/N=N\Nc1ccccc1[N+](=O)[O-] 16916744 OYMMLZXDDVVFAO-UHFFFAOYSA-N 267.248 3.577 30 40 CHEB O=C1CCCCC/C1=C\Nc1ccc(F)cc1F 6234923 LWNNDBPXGUCDBY-MDZDMXLPSA-N 251.276 3.794 30 40 CHEB Cc1sc(NC(=O)C2CCCCC2)c(C#N)c1C 483555 KNFWMBGVJBDGSE-UHFFFAOYSA-N 262.378 3.755 30 40 CHEB Clc1ccc(/N=C2\NCCCS2)cc1Cl 3885643 CXSKSYHKTWRGRM-UHFFFAOYSA-N 261.177 3.707 30 40 CHEB in-vitro C=CCO/N=C(\C)c1sc2nc3ccccc3n2c1C 4024348 YYVXWZUPVHQJBQ-LICLKQGHSA-N 285.372 3.784 30 40 CHEB Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 4454700 BCSSMXAMEIDLKP-UHFFFAOYSA-N 282.368 3.669 30 40 CHEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=C1CCCC1 5164006 IYDIVTPTFGMDBE-UHFFFAOYSA-N 287.241 3.956 30 40 CHEB N#Cc1ccccc1CSc1nc(-c2ccccc2)n[nH]1 7006074 ZIALCHCHBIHKSH-UHFFFAOYSA-N 292.367 3.636 30 40 CHEB N#Cc1cc(Cl)ccc1OCc1ccccc1F 11822690 JMQIVKYOBJHCBH-UHFFFAOYSA-N 261.683 3.930 30 40 CHEB N#C/C(=N\c1ccc(F)cc1)Nc1ccc(F)cc1 16951447 CYLUDCUQNPHHMS-UHFFFAOYSA-N 257.243 3.630 30 40 CHEB CN(C)c1ccc(/N=C2/C=CC(=O)c3ccccc32)cc1 18099807 VRZJGENLTNRAIG-ZPHPHTNESA-N 276.339 3.626 30 40 CHEB N#Cc1ccc(CNc2cc(F)c(F)cc2F)c(F)c1 61094173 ZNZVCGJGGBIDMO-UHFFFAOYSA-N 280.224 3.727 30 40 CHEB CC(C)N(Cc1ccc(C#N)cc1)C(=O)c1ccsc1 71868021 RIZJVGAYRHDNBD-UHFFFAOYSA-N 284.384 3.671 30 40 CHEB N#Cc1c(NC(=O)c2ccc(F)s2)sc2c1CCC2 252483932 FLCGOLQMJQSNEH-UHFFFAOYSA-N 292.360 3.561 30 40 CHEB O=C(/C=C/c1cc2c(cc1Cl)OCO2)c1ccccc1 408618504 DBKIZUOGVBZJHO-VOTSOKGWSA-N 286.714 3.965 30 40 CHEB CSc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2O)cc1 19860498 QMRCPJWGPKSHGQ-OQLLNIDSSA-N 288.328 3.773 30 40 CHEB C/C(=N\OC(=O)Nc1ccccc1)c1ccc([N+](=O)[O-])cc1 22205504 DHEFCNDMOIOJBP-GZTJUZNOSA-N 299.286 3.568 30 40 CHEB C=CCN(C(=O)c1cc2nc(C)ccc2o1)C1CCCC1 69879548 FTDDYDUXUJCXFG-UHFFFAOYSA-N 284.359 3.707 30 40 CHEB Cc1cc(NC(=S)Nc2cccc(C#N)c2)ccc1F 71326127 SFIGEUWBULRGID-UHFFFAOYSA-N 285.347 3.815 30 40 CHEB C=CCC[C@@H](C)N1CCO[C@H](c2ccc(F)cc2)C1 91508301 CVRTUNUJTGQQRP-CJNGLKHVSA-N 263.356 3.554 30 40 CHEB CCCN(CC#Cc1cc(F)c(F)c(F)c1)CCC 95632763 BTIOBGBAZYDUEX-UHFFFAOYSA-N 269.310 3.577 30 40 CHEB C=C[C@@H](C)CCOC(=O)c1snnc1-c1cccs1 223846520 XBZMTUNDPUZCMJ-SECBINFHSA-N 294.401 3.636 30 40 CHEB Cc1oc(C)c(C(=O)OCc2cc(C#N)ccc2F)c1C 29904060 NVCAVWSFJNBZBD-UHFFFAOYSA-N 287.290 3.573 30 40 CHEB CC1(C)CC(=O)C(CCC(=O)/C=C\c2ccccc2)C(=O)C1 104298112 IPJMVZXOKIXITO-HJWRWDBZSA-N 298.382 3.624 30 40 CHEB C#CCn1c(Cc2ccc(Cl)cc2)nc2ccccc21 4385573 MWXNLPFAVKBGCH-UHFFFAOYSA-N 280.758 3.914 30 40 CHEB COc1cc(/C=N\O)ccc1OCc1ccc(Cl)cc1 18136537 GOJBOTXFJSHHLA-MFOYZWKCSA-N 291.734 3.736 30 40 CHEB CCN(Cc1ccccc1OCC(C)C)C[C@@H](C)C#N 72313430 RAHYOQUEWXPWBH-HNNXBMFYSA-N 274.408 3.703 30 40 CHEB N#Cc1cccc(SCc2nccn2CC(F)(F)F)c1 89780784 YQHJGMGNDPRQCQ-UHFFFAOYSA-N 297.305 3.609 30 40 CHEB COc1ccc(/C=N/c2oc(C)c(C)c2C#N)cc1OC 408718800 KLRTZFWWZOIHTN-GIJQJNRQSA-N 284.315 3.536 30 40 CHEB CC(F)(F)OCCC(F)(C(F)(F)F)C(F)(F)F 1083807086 ZGRXIBDLIGWDOI-UHFFFAOYSA-N 278.114 3.839 30 40 CHEB CC(/C=C\c1ccc(O)cc1)=N/Nc1ccccc1 17303292 ULOARKXXWIYQHW-YTALYMLMSA-N 252.317 3.893 30 40 CHEB N#Cc1cccc(CN2CC3(CC(c4ccccc4)C3)C2)c1 1889217641 ZAHRNVHXZULLFU-UHFFFAOYSA-N 288.394 3.938 30 40 CHEB C/C(=N\NC(=S)NCc1ccccc1)C1CCCCC1 4986719 PHMKYEVZMYSAFQ-QGOAFFKASA-N 289.448 3.607 30 40 CHEB C=CCSc1nnc(-c2ccccc2SC)o1 5362268 VAQRDUCPLVESOO-UHFFFAOYSA-N 264.375 3.737 30 40 CHEB C#CCOc1ccc(/C=N/c2ccc(OCC)cc2)cc1 6962557 NGTIZISDLNCHBG-XMHGGMMESA-N 279.339 3.848 30 40 CHEB Cc1ccc([C@H](NC(=O)c2ccc(C#N)cc2)C2CC2)cc1 11234036 LDHTXUZDTJSLPX-SFHVURJKSA-N 290.366 3.748 30 40 CHEB COc1ccc(/C=C2\CC[C@H]3C(=O)CCC[C@@]3(C)C2=O)cc1 16956441 ICUCUBJKXKPDLK-SJPPTIKESA-N 298.382 3.817 30 40 CHEB Cc1cccc2cc(/C=N/c3ccccc3)c(=O)[nH]c12 17195336 CNQVNLSGNFHSCC-WOJGMQOQSA-N 262.312 3.587 30 40 CHEB CC(=O)Oc1c(Cl)cc(Cc2ccccc2)cc1C#N 30714730 VYHUDOIZTBUGOZ-UHFFFAOYSA-N 285.730 3.728 30 40 CHEB CCc1cccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)c1 44842363 UMMGJFGDWRHQGF-CMDGGOBGSA-N 295.338 3.786 30 40 CHEB CCCCN1C(=O)/C(=N\Nc2ccccc2)c2ccccc21 46085216 CYRYSUGNCAMOPR-JZJYNLBNSA-N 293.370 3.650 30 40 CHEB N#CCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1 57464632 BONARNRMWKNOOO-UHFFFAOYSA-N 269.144 3.627 30 40 CHEB CCOC(=O)/C(Cl)=N/Nc1cc(Cl)ccc1Cl 100415260 JSJNQOAPZJPWKM-DHDCSXOGSA-N 295.553 3.521 30 40 CHEB Cc1ccc(C(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1 222941878 HHRSGSMZZYVLEY-UHFFFAOYSA-N 276.339 3.803 30 40 CHEB C=CCOc1ccc(NC(=S)NCCCCC)cc1 225378949 DQJMACSLXFMODQ-UHFFFAOYSA-N 278.421 3.728 30 40 CHEB Cc1cccc(Cn2c(C#N)cc(N)c2CCC(C)C)c1 225855941 FYGLNTPHTSYDIP-UHFFFAOYSA-N 281.403 3.887 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Cc1ccccc1Cl 620317626 UVOXHNUGVPUHFU-OKILXGFUSA-N 275.779 3.592 30 40 CHEB Oc1ccc2ccccc2c1C=NCc1cccnc1 2033695178 KEJZYIVPICKCDD-UHFFFAOYSA-N 262.312 3.560 30 40 CHEB CC(=O)Oc1ccc(/C=N/c2ccc(C)cc2)cc1 354472 NMTWWQMCXLYEOR-GZTJUZNOSA-N 253.301 3.671 30 40 CHEB Cc1csc(N/N=C\c2c(O)ccc3ccccc23)n1 5010199 OQAYEPLAKSZYKN-PXNMLYILSA-N 283.356 3.756 30 40 CHEB CCc1sc(C(=O)OCc2ccc(C#N)cc2)cc1C 5364567 WTMDAFAGVVBGOY-UHFFFAOYSA-N 285.368 3.848 30 40 CHEB C=C1CC[C@@H]([N+](=O)[O-])[C@](C)(N=O)CC[C@@H]2[C@H]1CC2(C)C 5741646 IXMGPRFXGAEAOT-KYEXWDHISA-N 280.368 3.949 30 40 CHEB C[C@@H](CC(=O)Nc1ccc(C#N)cc1)c1ccccc1 7777756 LVRLCODWONCJHO-ZDUSSCGKSA-N 264.328 3.691 30 40 CHEB Cc1cc(C)cc(C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)c1 46440791 NLFQXELPKFHBSW-CQSZACIVSA-N 289.338 3.670 30 40 CHEB FC(F)=C(F)OC(F)(C(F)(F)F)C(F)(F)F 100056281 BJURIXFNPBYZNB-UHFFFAOYSA-N 266.034 3.829 30 40 CHEB C[C@H](/N=C/c1ccc(N(C)C)cc1)c1ccccc1 354142 YGWFFIMITYEUNC-RAOBZKRQSA-N 252.361 3.933 30 40 CHEB CCOc1cccc(/C=N/c2ccc(OC)cc2)c1O 5286751 CDVRYGWHTFMWRG-GZTJUZNOSA-N 271.316 3.550 30 40 CHEB CCOC(=O)Nc1sc2c(c1C#N)CC[C@H](CC)C2 6122112 GVGLAYVULFYXDL-VIFPVBQESA-N 278.377 3.703 30 40 CHEB O=C(/C=C/c1ccccc1C(=O)O)c1ccc(Cl)cc1 12249744 GZQURVZJFIRSKV-JXMROGBWSA-N 286.714 3.934 30 40 CHEB CCCCCCNC(=O)O/N=C(\C)C(=O)c1ccccc1 16638025 AVMHTCBHBFNGQK-QGOAFFKASA-N 290.363 3.552 30 40 CHEB CC(C)n1cc2c(n1)[C@H](NCc1ccc(C#N)cc1)CCC2 96002626 QIJXZNICISEHCQ-QGZVFWFLSA-N 294.402 3.503 30 40 CHEB C[C@H](NCCCC#N)c1ccc(-c2cccnc2)cc1 96492244 YFQUBPFXDODSGE-AWEZNQCLSA-N 265.360 3.703 30 40 CHEB CCCCCCCCOP(=O)(N1C[C@@H]1C)N1C[C@@H]1C 104373103 XHVRLIJWXVHUKH-NWMUBFLUSA-N 288.372 3.880 30 40 CHEB C=CCOC(=O)C1c2ccccc2-c2ccccc21 141062136 WIOIBGVFMFDXET-UHFFFAOYSA-N 250.297 3.528 30 40 CHEB CCn1c(C)cc(/C=N/OCc2ccccc2C#N)c1C 408593685 CLHAFUKDACHPJH-YBFXNURJSA-N 281.359 3.547 30 40 CHEB Cc1cc(C)c(C#N)c(Nc2ccccc2Cl)n1 198384 JDXRJWWAPIGALZ-UHFFFAOYSA-N 257.724 3.967 30 40 CHEB aggregator Oc1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12 2275880 ODAJDDMWMREWGL-UHFFFAOYSA-N 270.103 3.519 30 40 CHEB CSc1ccc(C(=O)Nc2sccc2C#N)cc1 4517667 FTOWKDKTZKAPOG-UHFFFAOYSA-N 274.370 3.594 30 40 CHEB C/C(=N\Nc1nc2ccccc2nc1C)c1ccc(F)cc1 4771627 IWRMINJOVDGTNV-SRZZPIQSSA-N 294.333 3.913 30 40 CHEB O=C(/C=C/c1ccc2c(c1)OCO2)c1ccccc1Cl 5945808 UHANJWSZRSCGST-FNORWQNLSA-N 286.714 3.965 30 40 CHEB COc1ccccc1/C=C/C(=O)c1cccc(NC(C)=O)c1 7744016 YKQGGHIDSLEPDU-ZHACJKMWSA-N 295.338 3.550 30 40 CHEB Clc1ccccc1N/N=C/c1ccc(-n2ccnc2)cc1 7900002 GUIKOYLPSCUSPV-YBFXNURJSA-N 296.761 3.972 30 40 CHEB N#Cc1ccccc1CO/N=C/c1ccc(Cl)cc1 15552241 SUFCJWHHFYELGY-VCHYOVAHSA-N 270.719 3.762 30 40 CHEB C=CCO[C@@H](C)C(=O)Nc1cccc(NC2CCCC2)c1 71910822 JPSOVUFBWSTJGA-ZDUSSCGKSA-N 288.391 3.571 30 40 CHEB CCN(C[C@H](C)C#N)C(=O)Nc1c(C)cc(C)cc1C 72309797 NOXJHDWSJREYMS-GFCCVEGCSA-N 273.380 3.625 30 40 CHEB CCCN(CC#Cc1cc(Cl)ccc1OC)CCC 95631550 BXTUFZALKYFHBF-UHFFFAOYSA-N 279.811 3.822 30 40 CHEB O[C@H]1[C@H]2CCC[C@@H]1[C@]13CCCC[C@@]1(O3)[C@@H]2c1ccccc1 102805810 DNEOQBWZOLXNQO-KCTOORRSSA-N 284.399 3.643 30 40 CHEB COc1ccc2c(c1)N(C)/C(=C/C=C1/C=CC=CC1=O)S2 334157183 LRQQEHRWDQFMIG-CXIPHCRASA-N 297.379 3.700 30 40 CHEB Cc1cccc(NC(=O)[C@@H](C#N)Cc2cccs2)c1C 419688 SWXXNXFGCOAKQZ-CYBMUJFWSA-N 284.384 3.686 30 40 CHEB O=C(N=C1SCCS1)Nc1cccc(Cl)c1 5328482 QWAHGPUVBNPUSO-UHFFFAOYSA-N 272.782 3.708 30 40 CHEB C(=C/c1ccccc1)\C=N\Nc1nc2ccccc2[nH]1 8686065 KPJPSAJGKAYSMB-YIERNNEGSA-N 262.316 3.674 30 40 CHEB Oc1ccccc1/C=N\N=C\c1c(O)ccc2ccccc12 16919839 PHRNPTKIRJLLDZ-UHWBUFEVSA-N 290.322 3.704 30 40 CHEB C/C(=C\C(=O)c1cccnc1)Nc1ccccc1C 32100600 BGVWZHJKKMSWFC-JLHYYAGUSA-N 252.317 3.589 30 40 CHEB N#Cc1cc(F)cc(C(=O)Nc2cccc(Cl)c2F)c1 58511463 QDFPSPIHFOODSP-UHFFFAOYSA-N 292.672 3.742 30 40 CHEB in-vitro C=C(C)CN[C@@H](C)c1ccc(NC(=O)c2ccncc2)cc1 96491767 YBUHHGZFNXVZSQ-AWEZNQCLSA-N 295.386 3.561 30 40 CHEB Cc1ccc(CNC(=S)Nc2ccc(CC#N)cc2)cc1 225310952 IQIXZCZRZHJLGK-UHFFFAOYSA-N 295.411 3.548 30 40 CHEB C=CCc1cc(C=O)ccc1OCc1ccc(C(=O)O)cc1 408845420 MVWKQKODCMFKCR-UHFFFAOYSA-N 296.322 3.505 30 40 CHEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1cc(C)ccn1)C2 537250 CJSGLUZKZUPZKF-CXAGYDPISA-N 270.376 3.711 30 40 CHEB CC1=NN([C@@H](C#N)c2ccco2)[C@@H](c2ccccc2)C1 4770509 RHVNKVLKZPTBPV-CABCVRRESA-N 265.316 3.667 30 40 CHEB C=CCNC(=O)[C@H](CC)Oc1ccc(-c2ccccc2)cc1 12137758 OOYZSUKVEJSWOC-SFHVURJKSA-N 295.382 3.813 30 40 CHEB N#Cc1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1 13011780 BNXBCTHDSKAWCT-UHFFFAOYSA-N 290.366 3.578 30 40 CHEB COc1cccc2cc(/C(=N/O)c3ccccc3)oc12 15986847 YIGPDMKOLMZWNJ-BMRADRMJSA-N 267.284 3.668 30 40 CHEB N#Cc1ccc(OCc2ccc(F)cc2Cl)cc1 19805077 UACGYMYERXLGGH-UHFFFAOYSA-N 261.683 3.930 30 40 CHEB Cc1ccc([C@H]2C3=C(CCCC3=O)Nc3onc(C)c32)cc1 21660269 HDDFYHDHPONHNK-MRXNPFEDSA-N 294.354 3.856 30 40 CHEB COc1ccc(/C=C2\CC[C@H]3C(=O)CCC[C@]3(C)C2=O)cc1 61953013 ICUCUBJKXKPDLK-ZJBRJIHHSA-N 298.382 3.817 30 40 CHEB N#C[C@@H](NC(=O)c1ccoc1)c1ccc(Cl)c(Cl)c1 68457974 CPKLALMHLZHKOO-GFCCVEGCSA-N 295.125 3.581 30 40 CHEB O=C(/C=C/c1ccccc1)c1c(Cl)nc2ccccn12 78023183 HIQQEJXOAIMIKY-MDZDMXLPSA-N 282.730 3.884 30 40 CHEB C=C(C)COC(=O)c1csc(-c2cccs2)n1 95946881 UBDKIOUFIASBMH-UHFFFAOYSA-N 265.359 3.605 30 40 CHEB [N-]=[N+]=Nc1ccc(C(=O)Nc2ccc3[nH]ccc3c2)cn1 108514542 ZKORTSRIYXOWOI-UHFFFAOYSA-N 278.275 3.757 30 40 CHEB CC(=O)c1cn(Cc2ccc(C#N)cc2)c2ccccc12 807237 OGNZQMLSGDISFY-UHFFFAOYSA-N 274.323 3.764 30 40 CHEB N#Cc1nc(-c2ccccc2)oc1Nc1ccccc1 1512968 OIBDOQOYIDLXBY-UHFFFAOYSA-N 261.284 3.957 30 40 CHEB Cc1nnc(Oc2ccccc2C#N)c2ccccc12 3406906 BPTMRWITKFACND-UHFFFAOYSA-N 261.284 3.602 30 40 CHEB Cc1cc(C)c2c(/N=C/c3ccccc3O)c(N)sc2n1 4708443 DDQRQXTVUUBSQK-QGMBQPNBSA-N 297.383 3.952 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccc(C)s2)cc1 5218476 CDXJELGQIMSWOQ-RMKNXTFCSA-N 258.342 3.961 30 40 CHEB CCOc1cccc(/C=N/c2ccc(C)cc2F)c1O 5288150 WHKHHVUFTQAPOP-VCHYOVAHSA-N 273.307 3.989 30 40 CHEB O=C(/C=C\c1ccc(Cl)cc1)c1ccccc1O 17156645 ZKBILMWSVPPRAT-YFHOEESVSA-N 258.704 3.942 30 40 CHEB C=CCO[C@@H](C)C(=O)N[C@H](c1cccs1)C1CCCC1 58025765 UZTNDAVBBFKLKP-WFASDCNBSA-N 293.432 3.687 30 40 CHEB O=C1C(O)=C(c2ccccc2)S[C@H]1c1ccccc1 84843280 JIJPQPVGZVIOMW-HNNXBMFYSA-N 268.337 3.970 30 40 CHEB O=CCCc1cc(C(F)(F)F)cc(Cl)c1F 106491095 SBDIFGHHDKKVRI-UHFFFAOYSA-N 254.610 3.629 30 40 CHEB CCOc1cc2c(cc1/C=N/c1cccc(C)c1)OCO2 409102881 FOACSQFMVKXQDJ-VCHYOVAHSA-N 283.327 3.873 30 40 CHEB Cc1ccnc(/N=C/c2cc(Br)ccc2O)c1 434600 UZJZVPXYNRSYAJ-LZYBPNLTSA-N 291.148 3.609 30 40 CHEB CCCCCCCCCCOC(=O)c1cc[n+](C)cc1 1618165 SYWHJGMPHRACDW-UHFFFAOYSA-N 278.416 3.809 30 40 CHEB N#Cc1ccc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c1 4181919 DDHNISXFVMCFBP-UHFFFAOYSA-N 273.679 3.863 30 40 CHEB Cc1cccc(N[C@H](C)C(=O)Nc2sccc2C#N)c1C 28758460 DHHRUIYMTDSBFC-GFCCVEGCSA-N 299.399 3.676 30 40 CHEB CCO[C@@H](C)c1nc(COc2cccc(C#N)c2)cs1 71914891 JYZXTCKZHQHLFK-NSHDSACASA-N 288.372 3.691 30 40 CHEB CC[C@H](NCc1ccc(F)c(C#N)c1)c1c(C)noc1C 97111167 PGZPMEVTIMSNBA-HNNXBMFYSA-N 287.338 3.543 30 40 CHEB Cc1cc(C)c(C(=O)/C=C(\O)C(F)(F)F)c(C)c1 100488894 YUOPRYHQKDDFKZ-WDZFZDKYSA-N 258.239 3.799 30 40 CHEB CO/C=C1/CCc2c(ccc3cc(OC)ccc23)C1=O 1594027 MICOFICETPMCPE-BENRWUELSA-N 268.312 3.508 30 40 CHEB CCCC[C@](O)(C#C[C@](O)(CC)CCCC)CC 1596826 QXKKYGUIDYNRJP-HOTGVXAUSA-N 254.414 3.652 30 40 CHEB CCCOc1ccc(OC(=O)c2ccc(C#N)cc2)cc1 6235498 ZFJJJSAOIOZGNF-UHFFFAOYSA-N 281.311 3.566 30 40 CHEB COc1ccc(C(=O)/C=C/c2ccc(C)c([N+](=O)[O-])c2)cc1 7741998 NSFMLRQEQQUTLM-BJMVGYQFSA-N 297.310 3.808 30 40 CHEB C(\CSC/C=N/Nc1ccccc1)=N\Nc1ccccc1 8647741 WQXCCJULORSYER-MJZABRMRSA-N 298.415 3.915 30 40 CHEB O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(Cl)cc1 16981022 CZBVVWGIPLTRQL-LREOWRDNSA-N 286.714 3.965 30 40 CHEB C#CCOc1ccccc1CNc1ccccc1C 21011994 DLHYBODTGDTQSX-UHFFFAOYSA-N 251.329 3.619 30 40 CHEB COc1ccccc1/C=N\Nc1nc2ccccc2s1 31623962 UIMGGMPJDONFBG-YBEGLDIGSA-N 283.356 3.751 30 40 CHEB CCCCC[C@@H](O)C#Cc1ccc(Cl)cc1C 95633424 FEAPSFFMDQNVTN-OAHLLOKOSA-N 250.769 3.941 30 40 CHEB N#CC[C@H](Nc1ccc(F)cc1[N+](=O)[O-])c1ccccc1 97013632 UBNOQCQZWWWDOE-ZDUSSCGKSA-N 285.278 3.801 30 40 CHEB COc1ccc(N/C=C/C(=O)c2ccc(OC)cc2)cc1 100244930 JNRXDULVQNZSTQ-VAWYXSNFSA-N 283.327 3.512 30 40 CHEB COc1cccc(C(=O)/C=C/Nc2ccc(C)cc2)c1 104069123 WUIGMEUBNPXINM-ZHACJKMWSA-N 267.328 3.812 30 40 CHEB C/C(=N\NCc1ccccc1Cl)c1ccc(C)o1 408710604 QAMSJGBAKLGBTQ-GZTJUZNOSA-N 262.740 3.755 30 40 CHEB N#Cc1c(Nc2ccccc2)sc(C(=O)C2CC2)c1N 495516 YKPOUUHMBHFVLB-UHFFFAOYSA-N 283.356 3.538 30 40 CHEB aggregator N#CCSc1nnc(-c2ccccc2)c2ccccc12 1788275 ZUHFRQBHPVROAN-UHFFFAOYSA-N 277.352 3.912 30 40 CHEB CCCOc1ccccc1NC(=O)c1ccc(C#N)cc1 3334535 GQAVRQCPKAMEDX-UHFFFAOYSA-N 280.327 3.599 30 40 CHEB C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccccc1 4926762 RHSNPGZSZJNSCL-LICLKQGHSA-N 288.734 3.874 30 40 CHEB Oc1ccccc1/N=C/c1ccc(N2CCCC2)cc1 15224833 XVXUUDORRGUCQI-QGOAFFKASA-N 266.344 3.743 30 40 CHEB CN(C)c1ccc(C(=O)/C=C/c2ccc(F)c(F)c2)cc1 16391882 LJOXPLCWRXYALI-ONNFQVAWSA-N 287.309 3.927 30 40 CHEB Cc1ccc([C@H](C)OC(=O)c2ccc(C#N)cc2)cc1 16468078 VTSVBLGZDXBKTK-ZDUSSCGKSA-N 265.312 3.785 30 40 CHEB Cc1cccc(-c2oc3ccccc3c(=O)c2C#N)c1 40156629 KYWAGHDTARCATN-UHFFFAOYSA-N 261.280 3.640 30 40 CHEB C=CCNC(=O)Nc1cccc(C2SCCCS2)c1 43834840 UUDYRNFVUFFJDJ-UHFFFAOYSA-N 294.445 3.863 30 40 CHEB C#CCOc1ccccc1-c1c(-c2ccccc2)ncn1C 65398297 QIABIEUCYOYNSQ-UHFFFAOYSA-N 288.350 3.766 30 40 CHEB CCCC(=O)[C@H](C#N)c1nc(-c2ccc(C#N)cc2)cs1 66545454 TUGYGJHYZSDKBA-ZDUSSCGKSA-N 295.367 3.658 30 40 CHEB CC(=O)CSc1nc(-c2cccs2)c(C)cc1C#N 4712001 NIZOFZGRWOJOJJ-UHFFFAOYSA-N 288.397 3.671 30 40 CHEB Cc1cc(C)nc(N/N=C/c2c(C)oc3ccccc23)n1 5257537 MEAJWAUNKLRZJL-RQZCQDPDSA-N 280.331 3.594 30 40 CHEB Cc1ccc(/N=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1 16661701 JJNLCFPXJQIPSB-GZTJUZNOSA-N 283.331 3.720 30 40 CHEB CN(C)C/C(O)=N/c1nc(-c2ccccc2Cl)cs1 20386038 IKWOUQXEMDDASM-UHFFFAOYSA-N 295.795 3.613 30 40 CHEB Cc1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1 27023930 HHRJGHCAEWHIEO-UHFFFAOYSA-N 290.326 3.529 30 40 CHEB C=CCO[C@H](C)C(=O)N[C@H](CCC)c1ccc(F)cc1F 79102270 QCTMVCOXTNQULM-IAQYHMDHSA-N 297.345 3.513 30 40 CHEB N#CC[C@@H]1C[C@@H]2[C@@H]3C[C@H](CC#N)[C@@H]4[C@H]5C=C[C@@H]6C5C([C@@H]43)[C@H]2[C@H]16 104291355 OGHCMZRVEOKIBU-NCZQYZPTSA-N 290.410 3.626 30 40 CHEB Cc1cc(-c2ccc(N(C)C)cc2)c(C#N)c(=S)[nH]1 52462 ALFMCVWRNFZMFV-UHFFFAOYSA-N 269.373 3.657 30 40 CHEB N#Cc1ccc([N+](=O)[O-])cc1SCc1ccccc1 89090 UOGBLHSENOPHFV-UHFFFAOYSA-N 270.313 3.759 30 40 CHEB O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3ncccc23)c1 244245 ZTJJRSBYMLJRGS-VCHYOVAHSA-N 293.282 3.599 30 40 CHEB CCN(CC)c1ccc(/C=N/c2nccs2)cc1 484925 RXWAUAJHHLYXPJ-LFIBNONCSA-N 259.378 3.740 30 40 CHEB Cc1cccc(NC(=O)[C@H](C#N)Cc2cccs2)c1C 4169076 SWXXNXFGCOAKQZ-ZDUSSCGKSA-N 284.384 3.686 30 40 CHEB CC/N=c1\scc(-c2cccs2)n1/N=C(\C)CC 6377701 RLPGDOVNVPLLRC-XMDIIGEVSA-N 279.434 3.833 30 40 CHEB CC(C)CNc1oc(/C=C/c2cccs2)nc1C#N 6883684 QYGNWKUXRIYDEV-AATRIKPKSA-N 273.361 3.846 30 40 CHEB CCOc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 8321619 PCBWWLBUVIBWNW-IZZDOVSWSA-N 297.310 3.890 30 40 CHEB C=CCNC(=O)N[C@H](c1ccc(Cl)cc1)C(C)C 10035530 MSDCJKDSIFLZBC-ZDUSSCGKSA-N 266.772 3.522 30 40 CHEB COc1ccc(/C(C)=N/Nc2nc3ccccc3o2)cc1 16737598 ZTBYZRSEUYERRP-WOJGMQOQSA-N 281.315 3.673 30 40 CHEB Cc1ccnc(N/C=C/C(=O)c2ccc(Cl)cc2)c1 32100135 OEDJJXCAUVUASZ-VQHVLOKHSA-N 272.735 3.852 30 40 CHEB N#Cc1c(/N=C/c2cc(O)ccc2O)sc2c1CCCC2 101208705 PBFLETRCIBZYRP-GIJQJNRQSA-N 298.367 3.660 30 40 CHEB Cn1ccc2ccc(NC(=O)c3ccnc(N=[N+]=[N-])c3)cc21 108514179 IXDXJINQIXJYBV-UHFFFAOYSA-N 292.302 3.767 30 40 CHEB C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C=C[C@@H]12 118915046 QGMIMUFFHDLVHF-WZNAKSSCSA-N 286.415 3.943 30 40 CHEB CCCCOc1cc(Cl)c(C#N)cc1OCC 225293743 PMNWTLGKCXYWRK-UHFFFAOYSA-N 253.729 3.789 30 40 CHEB Cn1c(CNc2ccccc2)c(C#N)c2ccccc21 380748 PGLAEDODDYBJJW-UHFFFAOYSA-N 261.328 3.662 30 40 CHEB CCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(C)o1)C2=O 5186451 XPHJYZCLZSBBOU-DHDCSXOGSA-N 298.294 3.520 30 40 CHEB C[C@H](C(=O)c1ccccc1)[N+](C)(C)Cc1ccccc1 6491546 NFOACWATQYMQGS-OAHLLOKOSA-N 268.380 3.534 30 40 CHEB C=CCSc1nc(O)c2sc3ccccc3c2n1 8781814 WQIDWIVDERFOEE-UHFFFAOYSA-N 274.370 3.828 30 40 CHEB Cc1nn(C)c(C)c1/N=C/c1c(O)ccc2ccccc12 13126632 RZIALXYIRNOGAQ-VCHYOVAHSA-N 279.343 3.646 30 40 CHEB C=CCOC(=O)c1sc(=S)n(-c2ccccc2)c1C 27517185 KDKDSDKLLLTJMJ-UHFFFAOYSA-N 291.397 3.920 30 40 CHEB COc1ccc([C@@H](C#N)NC23CC4CC(CC(C4)C2)C3)cc1 73316294 AJXZTNMCDRQZJT-DKENDCILSA-N 296.414 3.818 30 40 CHEB CCCCN(C(=O)c1cc(C#N)cs1)[C@H](C)CC 84076867 BJKMYIIIFQHSLE-LLVKDONJSA-N 264.394 3.661 30 40 CHEB CCOP(=O)(/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1C)OCC 105239827 MLLBXCXWGRVBNV-YNEPHRGWSA-N 259.286 3.675 30 40 CHEB CC(C)Cc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1 225854337 UTPIUPJLWVVSOB-UHFFFAOYSA-N 287.794 3.842 30 40 CHEB O=C(O/N=C/c1ccccc1Cl)c1ccc(F)cc1 138133 BMWGIRCPOMTRLU-RQZCQDPDSA-N 277.682 3.670 30 40 CHEB CO[P@](=O)(C#CC(C)(C)C)[C@H](O)c1ccc(F)cc1 547423 NKTJBGHVZOODSW-ORAYPTAESA-N 284.267 3.748 30 40 CHEB C=CCOc1ccc2oc(-c3ccco3)cc(=O)c2c1 1978190 IVLBFYNFFSCRKH-UHFFFAOYSA-N 268.268 3.618 30 40 CHEB C=CC[C@]1(Nc2ccccc2)C[C@@H](C)N(C)C[C@@H]1C 13617795 VNEVZWHHGRSVRH-UXLLHSPISA-N 258.409 3.774 30 40 CHEB Cc1cc(C(=O)OCc2cccc(C#N)c2)c(C)n1C1CC1 17131594 OBTNLIHDIRHGHW-UHFFFAOYSA-N 294.354 3.669 30 40 CHEB Cc1ccc(/N=C/c2ccc(O[C@H](C)C(=O)O)cc2)cc1C 59250140 MPZUFHCOISDTJN-HIPSJFSSSA-N 297.354 3.906 30 40 CHEB Cc1ccc(/N=C/c2ccc(O[C@H](C)C(=O)O)cc2)cc1 59679305 KNKYKZZVHJUZCJ-VBEHJTROSA-N 283.327 3.598 30 40 CHEB C=C(C)CN(CC)c1cc(Br)ccc1F 95915602 QLRBPGXEJRPCGS-UHFFFAOYSA-N 272.161 3.991 30 40 CHEB O=C1O/C(=N\c2ccc(Cl)cc2)c2ccccc21 100357462 CYNQKXMIJWCKCH-SSZFMOIBSA-N 257.676 3.589 30 40 CHEB C/C(N[C@@H](C)c1ccccc1)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 100746793 RVJFEMUBLKEROV-UKFDWGBHSA-N 269.388 3.856 30 40 CHEB biogenic N=C1N=C(c2ccccc2)/C(=N/Nc2cccc(F)c2)S1 111910042 UYHZKKXQLWXDBW-QSOMOFNKSA-N 298.346 3.722 30 40 CHEB COC(=O)c1c(C)[nH]c(/C=N/c2cccc(Cl)c2)c1C 494531 RWKJOMMVXKUQBE-CAOOACKPSA-N 290.750 3.822 30 40 CHEB N#Cc1c(Cl)cccc1[C@H](C#N)c1ccccc1 1391586 BEFBWKMQJBJPAA-CYBMUJFWSA-N 252.704 3.867 30 40 CHEB N#CCCCCn1c(-c2cncs2)nc2ccccc21 4092803 SDMDKNIEDIZLFG-UHFFFAOYSA-N 282.372 3.854 30 40 CHEB Fc1ccccc1C/N=C(/S)NC1CCCCC1 6335188 HJLIKOHENABMCT-UHFFFAOYSA-N 266.385 3.534 30 40 CHEB O=[N+]([O-])c1cc(/C=N/O)ccc1Oc1ccccc1Cl 15987557 YBOPKSXAQGYWPU-OVCLIPMQSA-N 292.678 3.849 30 40 CHEB N#Cc1ccc(-c2ccc(Cl)s2)nc1Cl 40564430 UXSKGHIAWVZGSW-UHFFFAOYSA-N 255.129 3.989 30 40 CHEB N#Cc1cnc(Nc2ccc(F)c(F)c2)c(Cl)c1 57218409 PXJCFORPLGOVNK-UHFFFAOYSA-N 265.650 3.628 30 40 CHEB C=C(C)CSc1nnc2sc3ccccc3n12 57745319 UUSVRAAGTNLDJM-UHFFFAOYSA-N 261.375 3.612 30 40 CHEB CCCC[C@H](CC)[C@@H](O)C#Cc1ccc(OC)c(F)c1 95632210 DACWRBMQXVXWMU-HOCLYGCPSA-N 278.367 3.763 30 40 CHEB Nc1ccccc1N/C=C1\Sc2ccccc2C1=O 100424642 VPLQNXIUVRWTOV-ZROIWOOFSA-N 268.341 3.511 30 40 CHEB CC(C)N1c2ccc(/C=N\O)cc2[C@@H](C)CC1(C)C 223546350 MPTRCHVMWXXKIQ-NJPLLEPOSA-N 260.381 3.995 30 40 CHEB Cc1ccc(OCCn2c(C#N)cc(N)c2CC(C)C)cc1 225861580 PZTGSFQEGVIFGO-UHFFFAOYSA-N 297.402 3.528 30 40 CHEB Cn1cccc1/C=N/c1ccc(Br)cc1 409101451 UBBZCXWQRWTKOK-NTEUORMPSA-N 263.138 3.538 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](CC)c1ccccc1 620313874 HNDULSJMFNHZNS-BBWFWOEESA-N 269.388 3.890 30 40 CHEB Brc1ccc(C#Cc2cccs2)cc1 62821 BBXUENSTFJPRLY-UHFFFAOYSA-N 263.159 3.910 30 40 CHEB C=CCSc1nc(N)c2c3c(sc2n1)CCC[C@@H]3C 2292772 HZJBLAAZTWOPDA-QMMMGPOBSA-N 291.445 3.991 30 40 CHEB O=C(/C=C/c1cnn(-c2ccccc2)c1)c1cccs1 7904734 JTYYZOZKBPDILC-CMDGGOBGSA-N 280.352 3.830 30 40 CHEB CN(CCC#N)c1ncnc2sc(-c3ccccc3)cc12 8146734 GOVXUIQZOBXPCM-UHFFFAOYSA-N 294.383 3.708 30 40 CHEB C[C@H](c1ccc(F)cc1)[S@](=O)CCCC(C)(C)C#N 83079954 FMLVWECCVYWMTD-BLVKFPJESA-N 281.396 3.965 30 40 CHEB O=[N+]([O-])c1cc(/C=N\c2ccccc2O)ccc1Cl 100484734 POXQVVGLROFJDD-NVNXTCNLSA-N 276.679 3.704 30 40 CHEB Cc1ccc(C(=O)[C@H](C#N)C(=O)c2ccc(C)s2)cc1 100871550 UKSOGFCFDVVLTA-ZDUSSCGKSA-N 283.352 3.570 30 40 CHEB CCn1c(N/N=C/c2ccccc2OC)nc2ccccc21 408692805 VWLOZOHSJYSGGW-LDADJPATSA-N 294.358 3.511 30 40 CHEB COc1ccc(C(=O)C=C(C)C)cc1C(F)(F)F 575360133 DXRFAOZJHWPVTE-UHFFFAOYSA-N 258.239 3.863 30 40 CHEB Clc1ccc(/C=N/Cc2ccc3c(c2)OCO3)cc1 3418833 SMYPKFPKKBUWFX-CAOOACKPSA-N 273.719 3.688 30 40 CHEB C[C@](C#N)(c1ccccc1)[C@@](C)(C#N)c1ccccc1 3846993 CSTGLJBADQREHJ-ROUUACIJSA-N 260.340 3.949 30 40 CHEB biogenic CCCCOc1ccc(/C(CCC)=N/O)c(O)c1 5420482 ASKLMXIVISEHTC-FYWRMAATSA-N 251.326 3.550 30 40 CHEB COc1ccc2c(C)cc(N/N=C/c3ccccc3)nc2c1 5552765 SKCSDZVFTMXILH-XDHOZWIPSA-N 291.354 3.998 30 40 CHEB Cc1cc(C(=O)COc2ccccc2C#N)c(C)n1C1CC1 6579958 VECJDVCVLBUKNK-UHFFFAOYSA-N 294.354 3.573 30 40 CHEB O=C(C=C1SCCS1)[C@@H]1C[C@H]1c1ccccc1 6940020 ATBHEAOJSAPPEO-NWDGAFQWSA-N 262.399 3.681 30 40 CHEB COC(=O)c1cccc(CSCc2ccc(C#N)cc2)c1 7208614 FAOUHOVPCRXSKD-UHFFFAOYSA-N 297.379 3.778 30 40 CHEB CCOc1ccccc1CCC(=O)Nc1cccc(C#N)c1 7268489 STPPIPLFZGHQJS-UHFFFAOYSA-N 294.354 3.528 30 40 CHEB C[C@H](C#N)Sc1nc(C2CC2)nc2ccccc12 10942401 PMQYHMRFGSFYAW-SECBINFHSA-N 255.346 3.511 30 40 CHEB CC(C)(C)c1ccc(C(=O)N(CC#N)C2CCCC2)cc1 57593801 DQLAMOPXBUPPFK-UHFFFAOYSA-N 284.403 3.892 30 40 CHEB CC(C)=NNc1nc2ccc(NC(=O)C(C)C)cc2s1 72229632 AOIKNUFANUMWRX-UHFFFAOYSA-N 290.392 3.699 30 40 CHEB N#Cc1ccc(Cn2nc(Cl)c3ccccc32)c(F)c1 95986704 PUWNRWMJAGLNQR-UHFFFAOYSA-N 285.709 3.749 30 40 CHEB COc1cc(C(=O)/C=C/c2ccccc2)ccc1F 122512853 SKJQNBRSCOWMDY-JXMROGBWSA-N 256.276 3.730 30 40 CHEB CCN(CC)CC[C@](Br)(C#N)c1ccccc1 1577532 RVTLYOXZNZCUNW-AWEZNQCLSA-N 295.224 3.532 30 40 CHEB N#C[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 1712779 FMKLILXYVWBJCG-CQSZACIVSA-N 255.704 3.830 30 40 CHEB CCc1ccc(/C=N/NCc2ccccc2Cl)o1 8811737 YSZKMLDQKLHVKI-LICLKQGHSA-N 262.740 3.619 30 40 CHEB CCCCCCC/C(=N\O)c1ccc(OC)cc1O 100925720 LKNJWWRJHNTOAA-JQIJEIRASA-N 265.353 3.940 30 40 CHEB COc1ccc(/C=C2\CC/C(=C(/O)C(F)(F)F)C2=O)cc1 409345395 IFFZERYLRAAIKN-TXXRRDSISA-N 298.260 3.816 30 40 CHEB COc1ccc(/C=N/c2ccccc2C)c(OC)c1 3195454 GTFUYMNTAKUETF-GZTJUZNOSA-N 255.317 3.763 30 40 CHEB Cc1ccc(C)c(OC(=O)c2cccc(C#N)c2)c1C 3518828 HWVCQDMCNQKQID-UHFFFAOYSA-N 265.312 3.703 30 40 CHEB Cc1ccc(O/C(S)=N/c2ccc(O)cc2)cc1 4165261 ZBYMHXWLEQDVPH-UHFFFAOYSA-N 259.330 3.697 30 40 CHEB O=C1/C(=C/c2cccc(O)c2)CCc2ccccc21 7741521 FPPNGOCBEIBIFH-GXDHUFHOSA-N 250.297 3.605 30 40 CHEB C=CCN1C(=O)c2ccccc2NC12CCC(C)CC2 12598905 NEOSRGSXCDYNBV-UHFFFAOYSA-N 270.376 3.647 30 40 CHEB C=C(C)C(=O)c1ccccc1OC(F)(F)C(F)F 575242970 OUMMFUDSHZQQFT-UHFFFAOYSA-N 262.202 3.682 30 40 CHEB CCC[C@@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC 100366695 KOEGLWOALZQQBJ-GVTFZOASSA-N 292.419 3.917 30 40 CHEB Cc1cccc(C)c1CCC(=O)c1ccc(C#N)cc1 2517584 QYAKRKHAEYTLKP-UHFFFAOYSA-N 263.340 3.991 30 40 CHEB Cc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1C 104094631 AWPBXXUWXGBWDZ-UHFFFAOYSA-N 277.323 3.522 30 40 CHEB Cc1ccc2c(COc3ccccc3C#N)cc(=O)oc2c1 3514007 NZRMJPBGVSKODE-UHFFFAOYSA-N 291.306 3.552 30 40 CHEB O=[N+]([O-])c1cccc(NN=C2C3CC4CC(C3)CC2C4)c1 6566144 YTYKULLXRBZKCX-UHFFFAOYSA-N 285.347 3.819 30 40 CHEB CCOP(=O)(/N=C1\[C@H]2CC[C@@H](C2)[C@H]1C)OCC 301054435 MLLBXCXWGRVBNV-IWJIAOCBSA-N 259.286 3.675 30 40 CHEB CC1=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@H](O)CC[C@H]34)[C@@H]2CCC1=O 256442165 LKABUQNJWMHBKS-AUTURXRWSA-N 288.431 3.879 30 40 CHEB CSc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1 18024631 GGBZSUVPYWBODB-CXUHLZMHSA-N 271.341 3.888 30 40 CHEB CCOC(=O)c1sc2sc(C#N)c(C)c2c1C 125551 AVADGSSQORDQMY-UHFFFAOYSA-N 265.359 3.628 30 40 CHEB N#Cc1ccc(/C=C/C(=O)c2ccc(F)c(F)c2)cc1 5127600 NWLQTSUNPOMVPU-VMPITWQZSA-N 269.250 3.733 30 40 CHEB N#Cc1ccc(CNCc2ccc(Cl)cc2)cc1 812224 XVQZXXZMESUNQH-UHFFFAOYSA-N 256.736 3.501 30 40 CHEB CC(C)(C)C(=O)Nc1oc(-c2ccccc2)cc1C#N 144031 YWZMVYMRNLTLQT-UHFFFAOYSA-N 268.316 3.803 30 40 CHEB CC(C)c1ccccc1NC(=O)COc1cccc(C#N)c1 3408288 ARVBUONEIBJOAC-UHFFFAOYSA-N 294.354 3.699 30 40 CHEB N/N=C(S)\N=C\c1c2ccccc2cc2ccccc12 6536395 PWODBGLZNAMDDG-VCHYOVAHSA-N 279.368 3.571 30 40 CHEB COc1ccccc1/C=C\C(=O)/C=C/c1ccccc1O 13152255 RNDFIDUOVAGOQF-FAEGWCMCSA-N 280.323 3.697 30 40 CHEB C=CCOc1ccc(/C=C2\SC(=S)N=C2O)cc1 17007831 ZEPCCVFLTPWQIZ-FLIBITNWSA-N 277.370 3.581 30 40 CHEB in-vitro C=C(C)Cn1c([C@H]2CCCN2C(=O)CC)nc2ccccc21 21787070 AKDCTWGIRWMUPT-MRXNPFEDSA-N 297.402 3.686 30 40 CHEB N#Cc1cccc(CN[C@H]2CCCOc3ccc(F)cc32)c1 65493017 BPMGZMPSPPGXIG-KRWDZBQOSA-N 296.345 3.701 30 40 CHEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)NCc1ccc(C)cc1)C2 100282597 BWIXZYFPKIIKRA-APWZRJJASA-N 283.415 3.994 30 40 CHEB CC(C)(C#N)CC[S@](=O)Cc1cccc(Cl)c1 123440750 XIPWDICOPZKXFB-QGZVFWFLSA-N 269.797 3.529 30 40 CHEB C=CC[C@H](NCc1ccco1)c1ccc(OC)cc1OC 250565 FHLRGWXVDDMYIT-INIZCTEOSA-N 287.359 3.704 30 40 CHEB N#Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1 385366 UAWKLVCKARXKBQ-UHFFFAOYSA-N 290.244 3.829 30 40 CHEB O=C(N=C(C(F)(F)F)C(F)(F)F)OCc1ccccc1 2548148 BKXNRESBGIPTGF-UHFFFAOYSA-N 299.170 3.889 30 40 CHEB N#CCCN1CCc2sccc2[C@@H]1c1cccs1 25697797 FVVOOQNAYQUWAK-CQSZACIVSA-N 274.414 3.671 30 40 CHEB N#Cc1cc([N+](=O)[O-])ccc1Nc1ccccc1Cl 8731117 WSLWOWVAUZBIKE-UHFFFAOYSA-N 273.679 3.863 30 40 CHEB Cc1ccc(C(=O)/C=C/Nc2ccccc2C#N)cc1C 44843965 RZYVZGIIBKGKLN-MDZDMXLPSA-N 276.339 3.984 30 40 CHEB CC(C)(C)c1cc(-c2ccccc2F)c(C#N)c(N)n1 59370817 RFLDBMFGGSMPEA-UHFFFAOYSA-N 269.323 3.639 30 40 CHEB COc1ccc(/C=N/c2oc(C)c(C)c2C#N)c(OC)c1 13115067 QBCUKMZGRDUXQT-GIJQJNRQSA-N 284.315 3.536 30 40 CHEB C=C(Cl)CSc1nnc(Cc2cccs2)o1 66261757 OUEWCWPJBBAAGY-UHFFFAOYSA-N 272.782 3.567 30 40 CHEB C/C(=C\C(=O)c1cccnc1)Nc1ccc(Cl)cc1 32100611 YCFMLWZXJRBIKE-PKNBQFBNSA-N 272.735 3.934 30 40 CHEB CCCCCCCCOC(=O)c1ccccc1C(=O)O 1680016 PKIYFBICNICNGJ-UHFFFAOYSA-N 278.348 3.902 30 40 CHEB biogenic,in-vitro Oc1ccc(NCC(F)(F)C(F)(F)C(F)(F)F)cc1 72265909 ICUGIEPKOQNINT-UHFFFAOYSA-N 291.166 3.637 30 40 CHEB CCc1ccccc1C#C[C@](C)(O)c1ccccc1 95632132 ZTQVTBWHPZHNCB-SFHVURJKSA-N 250.341 3.508 30 40 CHEB CCCC[C@@H](O)C#Cc1ccc(OC(C)(C)C)cc1 95631467 WQGGWOVDILXJKG-OAHLLOKOSA-N 260.377 3.767 30 40 CHEB CSc1nc(C2CC2)cc(-c2ccco2)c1C#N 67457 SKYUFEXRMFRFRT-UHFFFAOYSA-N 256.330 3.813 30 40 CHEB [O-]/[N+](=C\c1c(O)ccc2ccccc12)c1ccccc1 3156663 JEYIVRIOKMXZNG-PDGQHHTCSA-N 263.296 3.806 30 40 CHEB CCCCCCCCCCCNC(=O)c1cnccn1 2086255 MVFSQQFGZNCIPW-UHFFFAOYSA-N 277.412 3.737 30 40 CHEB C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Nc1cc(C)ccn1)C2 100937384 CJSGLUZKZUPZKF-DYVFJYSZSA-N 270.376 3.711 30 40 CHEB Cc1cc(/C=N\c2cccc([N+](=O)[O-])c2)cc(C)c1O 106001794 BGBLVCMDGZXVPB-SXGWCWSVSA-N 270.288 3.668 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)cc1 3979084 HVAKUYCEWDPRCA-IZZDOVSWSA-N 298.338 3.609 30 40 CHEB biogenic,in-man COc1cccc(/C=N/Nc2ccc(Cl)cc2)c1 5158769 BKRXCFLVOMVQIX-MHWRWJLKSA-N 260.724 3.795 30 40 CHEB N#Cc1cccc(NCc2ccc(-c3cccnc3)o2)c1 95456996 QFZZPRVHYAXZPG-UHFFFAOYSA-N 275.311 3.825 30 40 CHEB CCc1ccccc1/N=C/c1ccc(O)c([N+](=O)[O-])c1 408963408 NWCKIOAGNMABPN-MHWRWJLKSA-N 270.288 3.613 30 40 CHEB N#Cc1cccnc1SCc1cccc(Cl)c1 30822761 WCWNSXJYNIJSEI-UHFFFAOYSA-N 260.749 3.899 30 40 CHEB C=C(C)COc1cccc(C(=O)NCc2ccccc2C)c1 219778009 KIMBYJDYXMFWIR-UHFFFAOYSA-N 295.382 3.880 30 40 CHEB CC(C)Oc1c(C#N)cc(C(C)(C)C)cc1[N+](=O)[O-] 225293229 DKEYZVHFQGMKKC-UHFFFAOYSA-N 262.309 3.551 30 40 CHEB N#CC[C@H](Cc1nc2ccccc2s1)C(F)(F)F 256051360 IWEIRUHQAPQXLU-MRVPVSSYSA-N 270.279 3.931 30 40 CHEB Cc1ccc(C#C[C@@](C)(O)c2ccccc2)cc1Cl 95631643 ANOGYTJCWMOJEC-QGZVFWFLSA-N 270.759 3.908 30 40 CHEB C[C@H](CN(C)C)/C(=N\Nc1ccccc1)c1ccccc1 5888777 RMPPQJZJKQZJHT-UDJKBAMHSA-N 281.403 3.701 30 40 CHEB Cc1ccccc1N/N=C(\C#N)c1nc2ccccc2s1 5756222 QZRMQEGMXDUOHE-XSFVSMFZSA-N 292.367 3.945 30 40 CHEB O=C1ON=C(c2cccc(Cl)c2)/C1=C/c1ccccc1 12375786 SJMOUPBYWVUYRG-ZROIWOOFSA-N 283.714 3.685 30 40 CHEB C=CCNCc1ccccc1OCc1ccc(C)cc1 12854496 CVAWSFIJGUXAJF-UHFFFAOYSA-N 267.372 3.850 30 40 CHEB C/C(=N/Sc1cccc([N+](=O)[O-])c1)c1ccccc1O 17021624 LCYMAHOJMZIQHP-GDNBJRDFSA-N 288.328 3.817 30 40 CHEB N#Cc1ccc(OCc2nc3ccccc3o2)c(Cl)c1 19357701 ASCFNZSEMWZQIS-UHFFFAOYSA-N 284.702 3.932 30 40 CHEB Cc1ccsc1/C=N/c1cc([N+](=O)[O-])ccc1F 566775 DVBINGIREIYGMK-VGOFMYFVSA-N 264.281 3.854 30 40 CHEB C=CCNC(=O)[C@H]1CC=CC[C@H]1c1nc2ccccc2s1 12754194 RSLUNRWQJKDGEN-QWHCGFSZSA-N 298.411 3.648 30 40 CHEB CC(=O)Nc1cccc(CNc2ccc(C#N)c(Cl)c2)c1 71894047 ABRMMMMEQPFYPN-UHFFFAOYSA-N 299.761 3.782 30 40 CHEB Cc1ccc(/N=C\c2ccc(N3CCCC3)o2)cc1[N+](=O)[O-] 408859988 WTSYYZGYPRJSKB-BOPFTXTBSA-N 299.330 3.847 30 40 CHEB COc1ccc(C(=O)/C=C(\C)Nc2cccc(OC)c2)cc1 32100320 FJHACOPDBQLOMW-ACCUITESSA-N 297.354 3.902 30 40 CHEB C=C(Cl)Cc1ccc(O[C@@H]2CCCCO2)cc1 43208753 OKTQRHJMLZYCJX-CQSZACIVSA-N 252.741 3.887 30 40 CHEB CCN(CCC#N)C(=O)Nc1ccccc1SC(C)C 96474190 GKBMBTPSHBUHJL-UHFFFAOYSA-N 291.420 3.955 30 40 CHEB Cc1noc2c1[C@@H](c1cccc(F)c1)C1=C(CCCC1=O)N2 13690424 FDYXUPPBYKRDBT-OAHLLOKOSA-N 298.317 3.687 30 40 CHEB CC(=O)[C@]12CCC(c3ccccc3)(c3ccccc3)C[C@H]1O2 4265072 KANHWMKWCUYZAK-UYAOXDASSA-N 292.378 3.883 30 40 CHEB biogenic C[C@H](NC(=O)c1cccc(C#N)c1)c1cccc(Cl)c1 6335665 ORNARBISNYAZDH-NSHDSACASA-N 284.746 3.703 30 40 CHEB O/N=C\c1ccccc1-c1nc2ccc(F)cc2s1 45923237 JQKMRZXIOJRLHM-PXNMLYILSA-N 272.304 3.911 30 40 CHEB CCOc1ccc(C(=O)/C=C/Nc2cccc(C#N)c2)cc1 51318806 AXZZRGRYLPCSGH-ZHACJKMWSA-N 292.338 3.765 30 40 CHEB Cc1ccccc1NC(=S)N/N=C/C=C/c1ccccc1 58654423 QLGMFJKWNOVWEO-TYUKPDHWSA-N 295.411 3.981 30 40 CHEB Fc1ccc(/N=C/c2ccc(N3CCCC3)o2)c(F)c1 59138138 OSVYKNYCSWUNSM-VCHYOVAHSA-N 276.286 3.909 30 40 CHEB Cc1nc(C(C)C)sc1C(=O)N(C)c1cccc(C#N)c1 63326710 DNBZHGWNZAHBCS-UHFFFAOYSA-N 299.399 3.723 30 40 CHEB CCCCCCCCCCC[C@H](O)CC(=O)OC 72399949 UOZZAMWODZQSOA-AWEZNQCLSA-N 258.402 3.831 30 40 CHEB in-vitro C/N=C1/S/C(=C\c2ccc(C(C)(C)C)cc2)C(=O)N1C 408858386 OYQLTYZGGVOUOC-UNJTWJBDSA-N 288.416 3.516 30 40 CHEB CCOc1ccc(/C=N/c2oc(C)c(C)c2C#N)cc1OC 408919616 ZCISAKNIGHZXQN-VXLYETTFSA-N 298.342 3.926 30 40 CHEB N#CCCN(Cc1ccco1)Cc1cccc2cccnc12 78993210 PISGQZBAXMYNEB-UHFFFAOYSA-N 291.354 3.744 30 40 CHEB Cc1cc(C)c2nc(N/N=C/c3cccnc3)sc2c1 6484414 MUPYKUSAEVRRDP-RQZCQDPDSA-N 282.372 3.754 30 40 CHEB Cc1c(OCC#N)ccc2c(-c3ccccc3)cc(=O)oc12 1904737 WPJWVMXHGYVNHX-UHFFFAOYSA-N 291.306 3.671 30 40 CHEB Cc1cccc(C)c1/N=C\c1ccc([N+](=O)[O-])cc1 104191551 RDUVHEGEZYBPPZ-YBEGLDIGSA-N 254.289 3.962 30 40 CHEB Cc1nnc(N[C@H](c2ccccc2)C2CC2)c(C#N)c1C 29441016 WEBGLUSWEIJLMT-MRXNPFEDSA-N 278.359 3.528 30 40 CHEB CC1(C)CC(=O)C=C(/C=C/Nc2ccc(C(=O)O)cc2)C1 2508494 BAIFRGXCNIHTKC-BQYQJAHWSA-N 285.343 3.626 30 40 CHEB CC(=O)c1ccc(C)cc1OCc1ccccc1C#N 9112286 UFSSBFBFBNQEPO-UHFFFAOYSA-N 265.312 3.648 30 40 CHEB C=CCNC(=O)[C@H]1CC=CC[C@@H]1c1nc2ccccc2s1 12754185 RSLUNRWQJKDGEN-STQMWFEESA-N 298.411 3.648 30 40 CHEB Cc1cc(-c2csc(CC#N)n2)c(C)n1Cc1ccco1 3346100 QBRGJKGTPYDWBY-UHFFFAOYSA-N 297.383 3.936 30 40 CHEB Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1Cl 3518708 PZINCBYURBFAFI-UHFFFAOYSA-N 270.719 3.772 30 40 CHEB N#CC1(C#N)[C@@H](C(=O)c2ccccc2)C12CCCCCC2 5055020 ACONXONDFMARBD-INIZCTEOSA-N 278.355 3.873 30 40 CHEB COc1ccc(/C(C)=N/NCc2ccc(Cl)cc2)cc1 408711891 PDQSXFLHXFEGNP-XDHOZWIPSA-N 288.778 3.862 30 40 CHEB CCOc1ccc(Cl)cc1/C=N\c1ccc(OC)nc1 409096754 KMAFOWYDWHFSIC-MFOYZWKCSA-N 290.750 3.893 30 40 CHEB CCOc1ccc(/C=N\N2CCCCCC2)cc1OCC 31659115 MHJZPDFTQZAIHC-JXAWBTAJSA-N 290.407 3.694 30 40 CHEB [N-]=[N+]=Nc1cccc(NC(=O)Cc2ccccc2F)c1 223065211 ACLZDKDOYNALEQ-UHFFFAOYSA-N 270.267 3.949 30 40 CHEB CC(C)Oc1ccccc1/C=N\Nc1ccc([N+](=O)[O-])cc1 198245572 UEHNVZHMEWDLOO-BOPFTXTBSA-N 299.330 3.828 30 40 CHEB O/N=C1\CCC=CCC[C@@H]1N1CC[C@@H]2CCCC[C@H]2C1 257345382 UJVSNQMAKPILBN-NUNPITBBSA-N 276.424 3.828 30 40 CHEB O=C(/C=C/c1ccncc1)c1ccc(Br)cc1 32140917 ATAYCKUNMDQYGL-LZCJLJQNSA-N 288.144 3.740 30 40 CHEB C/C=C/C(=O)c1ccc(Br)c(Cl)c1 306255256 OVYPHCNWALVOMP-NSCUHMNNSA-N 259.530 3.861 30 40 CHEB Cc1ccc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)cc1 1243715 GVNZBVMCFWWQMS-BOPFTXTBSA-N 294.383 3.798 30 40 CHEB Cc1cc(Cl)ccc1OC(=O)c1cccc(C#N)c1 3518823 IHXCEIIYBYYCEC-UHFFFAOYSA-N 271.703 3.739 30 40 CHEB N#Cc1cccc(C(=O)Nc2nc3ccc(F)cc3s2)c1 3518842 WMJFDJQMWFRKCZ-UHFFFAOYSA-N 297.314 3.559 30 40 CHEB CCC[C@@](C)(O)C#C[C@@](C)(O)c1ccc2ccccc2c1 4013895 DXMABHSRXYIDRB-RTBURBONSA-N 282.383 3.602 30 40 CHEB CC(=O)c1ccc(NCc2ccccc2CC#N)cc1 4160047 MLLQWVLDXRBWKO-UHFFFAOYSA-N 264.328 3.567 30 40 CHEB CC1=NC(=N)S/C1=N\Nc1cccc2ccccc12 5811646 PMXWWVPWYMZOBD-QAVXEVKCSA-N 268.345 3.708 30 40 CHEB Cc1cc2ncn(Cc3cccc(C#N)c3)c2cc1C 19804788 GMGLDUABVWAOSA-UHFFFAOYSA-N 261.328 3.573 30 40 CHEB CCN(CC)Cc1cccc(NC(=O)C2(C#N)CCCC2)c1 24926735 PMYPZDRRTXVUQY-UHFFFAOYSA-N 299.418 3.551 30 40 CHEB Cc1nn(C(C)C)c(C)c1C(=O)/C=C/c1cccc(O)c1 63875037 QWBHATRCYGGJLV-CMDGGOBGSA-N 284.359 3.683 30 40 CHEB Cc1nccn1CCCCSc1ccccc1C#N 97230446 BWXNXJYQIKDDMY-UHFFFAOYSA-N 271.389 3.636 30 40 CHEB Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1C 514045 MKJCQDJJXNLMOR-UHFFFAOYSA-N 296.395 3.978 30 40 CHEB Cc1ccc(SCC(=O)Nc2cccc(C#N)c2)c(C)c1 5020114 YIQLWFNRGPEQAT-UHFFFAOYSA-N 296.395 3.906 30 40 CHEB COc1ccc(OC)c(N/C=C2\CCCCCC2=O)c1 6230086 BCKAJWMMQGKZHQ-VAWYXSNFSA-N 275.348 3.533 30 40 CHEB CCc1ccc(C(=O)/C=C/NCc2ccc(F)cc2)cc1 17487639 VTXDBHIZYHBZQQ-VAWYXSNFSA-N 283.346 3.874 30 40 CHEB C=CCNC(=O)N[C@H](C)c1ccc(Cl)c(Cl)c1 26518058 NOFSUNDPPCSFEV-MRVPVSSYSA-N 273.163 3.540 30 40 CHEB C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccncc1 40162169 WWHMDRMJJOHVAJ-UHFFFAOYSA-N 292.791 3.625 30 40 CHEB N#Cc1ncc(C(F)(F)F)cc1-c1cccc(F)c1 47203962 UOHDNGVZWXNRPD-UHFFFAOYSA-N 266.197 3.778 30 40 CHEB O=C1/C(=C\c2csc([N+](=O)[O-])c2)CCc2ccccc21 84581785 RYXAMBISGULLIS-GHXNOFRVSA-N 285.324 3.869 30 40 CHEB CCCCC[C@H](O)C#Cc1cc(F)cc(Cl)c1 95633319 JAHBCWMXXFNJDR-AWEZNQCLSA-N 254.732 3.772 30 40 CHEB CSc1ccc(/C=C2/Oc3cc(O)ccc3C2=O)cc1 96920986 SYKRCWMDUPVYNE-OVCLIPMQSA-N 284.336 3.730 30 40 CHEB C[C@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]1(C)F 100499698 LBBIUFZOTWLTKZ-QWWZWVQMSA-N 292.116 3.998 30 40 CHEB C=CCN(CC=C)C(=O)c1cc(Cl)ccc1Cl 60712 BOAQUQGCNFKITA-UHFFFAOYSA-N 270.159 3.808 30 40 CHEB Cc1cc(C)cc(/N=C/c2ccc([N+](=O)[O-])cc2)c1 261132 RYSDSTOCXZQMJL-MHWRWJLKSA-N 254.289 3.962 30 40 CHEB O=C1C=C2c3ccccc3C[C@@H]2[C@@H](c2ccccc2)C1 1017370 RWUGLYBNPDTXKJ-QZTJIDSGSA-N 260.336 3.999 30 40 CHEB COc1cc(C)c2c(c1)O/C(=C\c1ccc(F)cc1)C2=O 6760225 BUKLLJDUPJFFNX-NVNXTCNLSA-N 284.286 3.759 30 40 CHEB biogenic O=C(O)c1ccc(/N=C/c2cccn2-c2ccccc2)cc1 9265146 QPPIKDYGDLOZSN-CPNJWEJPSA-N 290.322 3.926 30 40 CHEB Cc1nc(SC[C@@H](O)c2ccccc2)c(C#N)c(C)c1C 10273216 MKTWWXFNOTYDNL-MRXNPFEDSA-N 298.411 3.704 30 40 CHEB Cc1ccc(C(=O)/C=C/c2cc(O)c(O)c(Cl)c2)cc1 15553938 BBMJGRZLURKUHQ-QPJJXVBHSA-N 288.730 3.956 30 40 CHEB O=[N+]([O-])c1ccccc1/C=N\Nc1cccc2cccnc12 33859112 SMZINQUKPSMFAS-WQRHYEAKSA-N 292.298 3.589 30 40 CHEB C=CCc1c(C)nc(C)nc1Nc1cc(C)ccc1OC 40556504 DJQHWRVERSEHOH-UHFFFAOYSA-N 283.375 3.883 30 40 CHEB CCCCCCCn1c(NC(C)=O)nc2ccccc21 50860177 IFGIKEWFSDYSOP-UHFFFAOYSA-N 273.380 3.965 30 40 CHEB CC(C)c1nc([C@H](C)Nc2ccc(C#N)nc2)cs1 81003455 CCDXIKTVPSNQTA-JTQLQIEISA-N 272.377 3.706 30 40 CHEB Cc1ccc(C(=O)/C=C/Nc2cccc([N+](=O)[O-])c2)cc1 100245075 ZLYHOFAZQKUJBA-MDZDMXLPSA-N 282.299 3.712 30 40 CHEB C=CC[Sn](CC)(CC)CC=C 195752598 VRAJQGVFHJIAHB-UHFFFAOYSA-N 258.981 3.847 30 40 CHEB CCc1ccc(N/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1 223741094 LEXIJKOSPPXQJW-UHFFFAOYSA-N 299.761 3.671 30 40 CHEB N#Cc1cc2c(nc1SCc1ccccc1)CCC2 46252 XKCTWSPTFNMSQW-UHFFFAOYSA-N 266.369 3.734 30 40 CHEB COc1ccc2c(c1)[C@]1(C)CCC[C@@H](C#N)[C@@H]1CC2 1704938 MKBDYQKAOLSFGI-JLJPHGGASA-N 255.361 3.839 30 40 CHEB Fc1ccc(/C=N/NCc2ccccc2Cl)cc1 8811488 YKSCBYFQGWOSPE-RQZCQDPDSA-N 262.715 3.603 30 40 CHEB CCOP(=O)(OCC)O/N=C(\C)c1cccc(C)c1 4963884 ZYXNDFARKWXAST-WYMLVPIESA-N 285.280 3.917 30 40 CHEB CC[C@H]1[C@H]2CCC3=CC(=O)CC[C@@H]3[C@@H]2CC[C@@]1(C)C(=O)O 6224909 XTYLGTOMVGQDQC-IQWQSGHPSA-N 290.403 3.829 30 40 CHEB Oc1ccc(Br)cc1/C=N\C1CCCCC1 100236874 PFZHELSOOJVETI-DHDCSXOGSA-N 282.181 3.906 30 40 CHEB C/C(=N\c1ccc(F)cc1)C1C(=O)c2ccccc2C1=O 104223511 HXFSOBUOZFWBMD-VXLYETTFSA-N 281.286 3.614 30 40 CHEB C=CC[C@@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)OCC 103210253 CACJCUPMUVMXLG-HKSBNMKXSA-N 290.403 3.693 30 40 CHEB C[C@]12CC[C@H]3[C@@H](CC[C@@]45CC(=O)C=C[C@]34C5)[C@@H]1CCC2=O 118936496 AXTVDUVSGMDDTC-HQRJMKCBSA-N 284.399 3.697 30 40 CHEB N#Cc1cccnc1NC[C@@H]1CCCO[C@@H]1c1ccccc1 71828003 FKNYSTKPIDZUTF-DLBZAZTESA-N 293.370 3.533 30 40 CHEB CCCCN(C(=O)c1cc(C#N)cs1)[C@@H](C)CC 84076865 BJKMYIIIFQHSLE-NSHDSACASA-N 264.394 3.661 30 40 CHEB C=CCOC(=O)c1ccc(OC)c(OCc2ccccc2)c1 216803199 STXKEOGMSCOMNP-UHFFFAOYSA-N 298.338 3.617 30 40 CHEB OC1(C#Cc2ccccc2OC(F)(F)F)CCCCC1 95633903 JKFZIMCXAZOYNP-UHFFFAOYSA-N 284.277 3.632 30 40 CHEB FC(F)(F)C(F)(F)/C=C\C(F)(F)C(F)(F)F 198972727 LGOQFJQJNHYWHK-UPHRSURJSA-N 264.062 3.938 30 40 CHEB O=[N+]([O-])c1ccc(N/N=C\C=C\c2ccccc2)cc1 169497853 INFBWRBRXAPTDK-RYWHRAMASA-N 267.288 3.706 30 40 CHEB CCCCCCCCN1CCC[C@@H](OC(=O)N(C)C)C1 104155350 NHEVZFMLIVBNSM-OAHLLOKOSA-N 284.444 3.510 30 40 CHEB C=CCSc1ncnc2c1cnn2-c1ccc(C)cc1C 4341727 PDYRSTYLUZUDLH-UHFFFAOYSA-N 296.399 3.710 30 40 CHEB CC(=O)/C(Cl)=N\Nc1ccc(Cl)c(Cl)c1 104498155 ONWZVQXPRTZVBH-NTEUORMPSA-N 265.527 3.547 30 40 CHEB CCN(CC)c1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1 50453 LROSVNOAGKRHAE-CPNJWEJPSA-N 296.370 3.982 30 40 CHEB C#Cc1cccc(NC(=O)c2cccc(Cl)c2)c1 23055325 QMECYFJNAQGUPU-UHFFFAOYSA-N 255.704 3.574 30 40 CHEB CCOC(=O)C(CC)(CC)C(=O)/C=C/c1ccccc1 2240748 MWVDGJSSOLDXMS-OUKQBFOZSA-N 274.360 3.638 30 40 CHEB Cc1ccc(/C=N/Nc2ccc(F)cc2F)s1 5162435 MWYGJDFNODCTNT-VIZOYTHASA-N 252.289 3.781 30 40 CHEB C=CCNc1nc(SCC=C)nc2ccsc12 5631262 HQKDZYIVSFPCKJ-UHFFFAOYSA-N 263.391 3.567 30 40 CHEB N#Cc1cccc(COC(=O)c2ccc(Cl)cc2F)c1 7565782 ZGRQZQWXQMYFIT-UHFFFAOYSA-N 289.693 3.708 30 40 CHEB Cc1csc(CNc2cccc(Cl)c2C#N)n1 9155310 LJRDQDMLNBOKCK-UHFFFAOYSA-N 263.753 3.589 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1C 11285299 BKHMMJLMRWLEDY-YCRREMRBSA-N 268.312 3.605 30 40 CHEB CC(=O)c1ccc(/N=C\[C@H]2CCCN3CCCC[C@@H]23)cc1 17610765 DYTFFQPPMUHVOQ-FFOODNTGSA-N 284.403 3.856 30 40 CHEB COCCNc1nc(C2CCCCC2)c2c(c1C#N)CCC2 31809564 PQTNQIHVPQHDJP-UHFFFAOYSA-N 299.418 3.548 30 40 CHEB C[C@@H](Cc1cccc(Cl)c1)NC(=O)c1ccc(C#N)cc1 36394728 ACHXEKRYAUUYTA-LBPRGKRZSA-N 298.773 3.573 30 40 CHEB CCCCN(CCC#N)c1ccc(Br)cc1 95915758 HNAUZVXKXCPGNP-UHFFFAOYSA-N 281.197 3.969 30 40 CHEB Cc1ccc(/N=C\c2ccc(O[C@H](C)C(=O)O)cc2)c(C)c1 408814274 SKHCBKNKONWDOH-AXLWCPOOSA-N 297.354 3.906 30 40 CHEB Cc1ccc(NC(=S)N/N=C/c2sccc2C)cc1 46123 QPFWRWJKICSEMM-OQLLNIDSSA-N 289.429 3.685 30 40 CHEB C[C@H]1CCc2sc(-c3nnc(SCC#N)o3)cc2C1 4937693 IETFQRWBQYMGHW-QMMMGPOBSA-N 291.401 3.539 30 40 CHEB O/N=C(\Cc1ccccc1)c1nc2ccccc2s1 5681960 HNHGEGUJDAHXJO-GHRIWEEISA-N 268.341 3.717 30 40 CHEB CCOC(=O)c1ccc(/N=C\c2cccc([N+](=O)[O-])c2)cc1 18037177 CFHPLYRQKPLRNN-BOPFTXTBSA-N 298.298 3.522 30 40 CHEB CCCN1C(=O)c2ccccc2N[C@H]1c1cccc(C#N)c1 22815257 IIBIBPMVGIUYPM-QGZVFWFLSA-N 291.354 3.535 30 40 CHEB C[C@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1 33836956 MKDXFVQSWSAIDD-HLYVUIPXSA-N 280.371 3.929 30 40 CHEB CC(C)c1ccc(CNC(=O)c2ccc(C#N)cc2)cc1 44316398 GBQTZTFRHFMAJD-UHFFFAOYSA-N 278.355 3.612 30 40 CHEB Cc1cc(C)cc(C#C[C@](C)(O)c2ccccc2)c1 95633058 NIEFURDTRNZEIV-SFHVURJKSA-N 250.341 3.563 30 40 CHEB CCCCCCCCNCc1cnc(SC)nc1 103595924 TYKADKMAMJFIAP-UHFFFAOYSA-N 267.442 3.649 30 40 CHEB Cc1cc(C)c(C#N)c(SCc2cn3ccccc3n2)n1 1920847 UZKLRKGZLPDIIO-UHFFFAOYSA-N 294.383 3.510 30 40 CHEB Cc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1F 3252330 SGJDKYNTAJEYNZ-CAOOACKPSA-N 257.264 3.613 30 40 CHEB CO/N=C1/C[C@@H](C)Cc2c1cc(C)n2-c1ccc(F)cc1 5362567 RMMOKZABXSNVBA-HBTZSIKTSA-N 286.350 3.858 30 40 CHEB O=C(O)c1ccc(C(=O)/C=C/c2ccc(F)c(F)c2)s1 7333372 NQJJIAUFVJVNAV-DUXPYHPUSA-N 294.278 3.621 30 40 CHEB CCOc1cccc(/C=N/NCc2ccc(Cl)cc2)c1 10118964 KYSCDQZASJKCCL-XDHOZWIPSA-N 288.778 3.862 30 40 CHEB C=CCOc1cc(C(=O)N2CCC[C@H](C)C2)cc2occc12 72240260 VZHAAWCGQLMKJU-ZDUSSCGKSA-N 299.370 3.870 30 40 CHEB CCC/C(Cl)=N\OC(=O)Nc1cccc(F)c1 100162864 VHYKGGYZKOXRQT-XNTDXEJSSA-N 258.680 3.727 30 40 CHEB O=C(/C=C\c1ccc2ccccc2n1)c1ccncc1 212416932 UJJUKZPBUMCSJZ-FPLPWBNLSA-N 260.296 3.526 30 40 CHEB in-vitro C=CCOc1ccc(NC(=S)NCc2ccccc2)cc1 225280071 VDVBZOXBEJBZAT-UHFFFAOYSA-N 298.411 3.738 30 40 CHEB CC(C)(C)NC(=S)Nc1sc2c(c1C#N)CCCC2 408585678 IAPPCYVBVASZRO-UHFFFAOYSA-N 293.461 3.583 30 40 CHEB C=CCNCc1cccc(OCc2ccc(F)cc2)c1 6855923 AONKVEUOYLCFAS-UHFFFAOYSA-N 271.335 3.680 30 40 CHEB COc1ccc(OC)c(C(=O)/C=C/c2cccc(C)c2)c1 8509833 KHOVCPRHYYWAHD-VQHVLOKHSA-N 282.339 3.908 30 40 CHEB Cn1ccc2cc(NC(=O)c3ccnc(N=[N+]=[N-])c3)ccc21 108514592 ZITRLKWLBKOLFW-UHFFFAOYSA-N 292.302 3.767 30 40 CHEB CC(C)COC(=O)/C=C/c1cn(CCC#N)c2ccccc12 11828530 SZALKJGKCZLHEN-CMDGGOBGSA-N 296.370 3.767 30 40 CHEB Cc1cc(C)c(C(=O)COc2ccc(C#N)cc2)c(C)c1 3310266 LCKISJCOLZQDMG-UHFFFAOYSA-N 279.339 3.745 30 40 CHEB Cc1nc2c(c(-c3cccs3)c1C#N)N1CCC2CC1 4049917 NKYUTGGJNGTIPE-UHFFFAOYSA-N 281.384 3.688 30 40 CHEB C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccco1 6087233 URRHRPNKRMRZNV-VIZOYTHASA-N 270.119 3.818 30 40 CHEB CCOc1ccccc1/C=N/Nc1oc(C(C)C)nc1C#N 4276496 DWAMAZQVUYVPNH-VCHYOVAHSA-N 298.346 3.514 30 40 CHEB Cc1ccc([C@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc1 5942477 JRUAAYSVGCPOKN-CYBMUJFWSA-N 284.355 3.669 30 40 CHEB N#CCc1c(F)cc(C(F)(F)F)cc1C(F)(F)F 38529829 MIQUUQQQMNXLDS-UHFFFAOYSA-N 271.135 3.929 30 40 CHEB C=CCOc1ccc(NC(=S)NC(C)(C)CC)cc1 225645316 HGXFSXBQSFKQPL-UHFFFAOYSA-N 278.421 3.726 30 40 CHEB COc1ccc(Cl)cc1C#C[C@](C)(O)c1ccccc1 95631543 ZPHHLXTZDDTWLQ-KRWDZBQOSA-N 286.758 3.608 30 40 CHEB CCc1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1 571448 LPWXHIBJMGMZJJ-LFIBNONCSA-N 254.289 3.908 30 40 CHEB CC(C)(C)c1cc(N/C=C\C(=O)c2ccc(F)cc2)no1 5726724 RUSACFVBSAGIRS-HJWRWDBZSA-N 288.322 3.920 30 40 CHEB CSc1cccc(Nc2ccc([N+](=O)[O-])cc2C#N)c1 6250448 PAPZWJPNMNXMCR-UHFFFAOYSA-N 285.328 3.932 30 40 CHEB C=CCSc1ccccc1NC(=O)c1ccoc1 26863454 MOHKLAGAGWHXOR-UHFFFAOYSA-N 259.330 3.810 30 40 CHEB COc1ccc(Sc2ccccc2/C=N/O)cc1 103607714 GNLVPNPQQFHRPY-XNTDXEJSSA-N 259.330 3.655 30 40 CHEB O=C1C=C(NC2CCCC2)C[C@@H](c2ccccc2)C1 267172 BZQNXHSOCBDSNX-CQSZACIVSA-N 255.361 3.549 30 40 CHEB Cc1ccc(-c2cc(CC#N)n(-c3ccccc3)n2)cc1 481557 FOQQKTWTTIRLBX-UHFFFAOYSA-N 273.339 3.914 30 40 CHEB c1ccc(/N=C2\c3ccccc3CN2c2ccccn2)nc1 102969175 YRMQBVFWBSSPRJ-DYTRJAOYSA-N 286.338 3.575 30 40 CHEB CSc1ccc(/C=N/Nc2ccccc2C(=O)O)cc1 11903724 HJMVMJJGZICBKR-MHWRWJLKSA-N 286.356 3.553 30 40 CHEB CCCCCCCCCCN(CCO)C(=O)OCC 100934513 LZIWNQJKYAXJJQ-UHFFFAOYSA-N 273.417 3.578 30 40 CHEB COc1cccc(C(=O)/C=C/Nc2ccc(F)c(C)c2)c1 107571942 NLBRCAISJURARQ-CMDGGOBGSA-N 285.318 3.951 30 40 CHEB COc1cccc(C(=O)/C=C/Nc2ccc(C)cc2O)c1 4562379 HQPYZLOEIWCQHR-CMDGGOBGSA-N 283.327 3.518 30 40 CHEB COc1ccccc1/C=C/C=C/C(=O)c1cccnc1 71855200 HJXRBRYSAKMACM-YZDOREHGSA-N 265.312 3.543 30 40 CHEB Cc1ccc(C(=O)n2ccc3cc(C#N)ccc32)cc1 216961500 SCVBIAALKVPWRC-UHFFFAOYSA-N 260.296 3.510 30 40 CHEB CCCCCCCCCCC[C@@H](O)CN1CCOCC1 100691898 GGMRKHOMKSXPRX-QGZVFWFLSA-N 285.472 3.600 30 40 CHEB Cc1cc(=O)oc2c(/C=N/C3CCCCC3)c(O)ccc12 581285 HGEKTLUIVASDNQ-VCHYOVAHSA-N 285.343 3.559 30 40 CHEB C=C(C)COc1ccc(/C=C\C(=O)OCCCC)cc1 17326034 WILFGFPSIZMKEF-FLIBITNWSA-N 274.360 3.998 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccc(C)c(C)c2)cc1O 6340776 UXSZLRVSUCTYIK-VMPITWQZSA-N 282.339 3.914 30 40 CHEB Cc1nc(SCc2c(C)noc2C)c(C#N)c(C)c1C 5172426 GDPQBIRBJLWPRW-UHFFFAOYSA-N 287.388 3.776 30 40 CHEB C[C@@H]1CCc2c(sc(NC(=O)c3ccco3)c2C#N)C1 156851 CYWBLGQKVJJXCL-SECBINFHSA-N 286.356 3.590 30 40 CHEB C=CCSc1nnc(Nc2cccc(OC)c2)s1 6650393 HNMCUTASPBOZEB-UHFFFAOYSA-N 279.390 3.568 30 40 CHEB CC(C)(CN1CCCCC1)C(=O)/C=C\c1ccccc1 17212632 CBCOAVBHXKXAOF-QXMHVHEDSA-N 271.404 3.781 30 40 CHEB C#CCOc1ccccc1CNc1ccc(C)cc1C 21806303 IPYOJBLDDXVNEC-UHFFFAOYSA-N 265.356 3.928 30 40 CHEB COc1ccc(/C=N\Nc2nc3ccccc3s2)cc1 31601752 UYABVUDGGULXKZ-YBEGLDIGSA-N 283.356 3.751 30 40 CHEB C/C(=C\C(=O)c1ccccc1)Nc1ccc(C(=O)O)cc1 32100294 MXXBKYNQMIFKGA-VAWYXSNFSA-N 281.311 3.583 30 40 CHEB C[C@@H]1CCC[C@@H](/N=C(\O)[C@@H](c2ccccc2)N(C)C)C1 48314170 MPICTCIXWJIHQS-FVQBIDKESA-N 274.408 3.825 30 40 CHEB N#Cc1c(N)oc(-c2ccccc2)c1-c1ccco1 76193805 XJECGCJBQQAEIE-UHFFFAOYSA-N 250.257 3.660 30 40 CHEB CC1=CC(C)(C)N(C(C)C)c2ccc(/C=N\O)cc21 223478854 LUCZLABTDLTCIA-YVLHZVERSA-N 258.365 3.905 30 40 CHEB C[C@@H]1C[C@@H](C)CN(c2c(N)cc(C#N)n2C2CCCC2)C1 225867431 GRBGQWDVIYKXBX-CHWSQXEVSA-N 286.423 3.539 30 40 CHEB C#CCOc1ccc(CNc2cc(C)ccc2C)cc1OC 409115840 HRPXCQDDXHCVDY-UHFFFAOYSA-N 295.382 3.936 30 40 CHEB CC(C)(C)OCC(F)(F)C(F)(F)C(F)(F)F 1083806372 OUGKGZGGXGLXFB-UHFFFAOYSA-N 256.161 3.634 30 40 CHEB Cc1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1F 298252 KKBXBAXIYUSYBJ-CXUHLZMHSA-N 258.252 3.793 30 40 CHEB C=CCN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S 3030851 HQAPTMXZAAHKIO-FLIBITNWSA-N 295.816 3.727 30 40 CHEB COc1ccc(/C(=C/c2ccccc2)C(C)=O)cc1 4712386 QTTNELSLGYZAON-SFQUDFHCSA-N 252.313 3.825 30 40 CHEB COc1ccc(/C(C)=N/Nc2ccc(F)cc2F)cc1 5162336 PMFWEXYIVJAUEU-VCHYOVAHSA-N 276.286 3.810 30 40 CHEB Clc1ccc(N/N=C/c2ccccn2)cc1Cl 5163089 JCPRTAYGPDVWOD-LZYBPNLTSA-N 266.131 3.834 30 40 CHEB CC(Nc1cccc(F)c1)=C1C(=O)c2ccccc2C1=O 17008479 SVLYAOLKKCPBOM-UHFFFAOYSA-N 281.286 3.591 30 40 CHEB CCCCCOc1ccc(/C=N/Nc2ocnc2C#N)cc1 26770246 FPTJGFORUZBWAU-YBFXNURJSA-N 298.346 3.561 30 40 CHEB CCSc1nc(OCc2ccccc2)cc(C)c1C#N 95117477 RKAZDBNEAKOESC-UHFFFAOYSA-N 284.384 3.953 30 40 CHEB c1ccc(B2OC(c3ccccc3)=C(c3ccccc3)O2)cc1 195757211 LTYKCCXIXSXPLG-UHFFFAOYSA-N 298.150 3.955 30 40 CHEB C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C 253618179 ZXSWTMLNIIZPET-WXJALIKYSA-N 288.431 3.879 30 40 CHEB Cc1cccc2c1OCC/C(=C/c1cccc(C#N)c1)C2=O 24987681 UQPGBLZZLOFADJ-WJDWOHSUSA-N 289.334 3.916 30 40 CHEB CC(C)CCC(=O)Nc1ccc(C(C)(C)C#N)cc1 25440031 MQGZUAJEVQPXMG-UHFFFAOYSA-N 258.365 3.862 30 40 CHEB N#Cc1ccccc1C(=O)CCc1ccc(F)cc1 2517374 NYZRUQOFGDTFKK-UHFFFAOYSA-N 253.276 3.513 30 40 CHEB C1=C(N2CCCC2)CCC/C1=N/Nc1ccccc1 49537569 OMGNGZOLYFJDBP-SDXDJHTJSA-N 255.365 3.618 30 40 CHEB O=[N+]([O-])c1cccc(CO/N=C/c2ccccc2Cl)c1 9453123 QJRHFZJDSCYFEX-CXUHLZMHSA-N 290.706 3.799 30 40 CHEB Cc1cccc(/N=C\c2ccc(N3CCOCC3)c(F)c2)c1 409143938 NNUSDHHVYQMCDH-MOSHPQCFSA-N 298.361 3.721 30 40 CHEB Cc1nc(SC2CCCCC2)ccc1/C=N/O 72224869 DVFXKJDOQQUFCE-NTEUORMPSA-N 250.367 3.623 30 40 CHEB C=CCOC(=O)c1cccc(-c2nc3ccccc3[nH]2)c1 226235248 RVOAACLYBFTXNX-UHFFFAOYSA-N 278.311 3.573 30 40 CHEB CC(=O)c1cc(Cl)ccc1OCc1ccccc1C#N 18465918 YHDKMTCUEFWWMU-UHFFFAOYSA-N 285.730 3.993 30 40 CHEB CCCCCCC/C(O)=N/S(=O)(=O)c1ccccc1 1613243 YDNPYLGUUUUPSP-UHFFFAOYSA-N 283.393 3.692 30 40 CHEB Cc1cc(C)n(-c2cc(Cl)cc(Cl)c2)c(=O)c1C#N 794374 RJNMLHBOHSQLDU-UHFFFAOYSA-N 293.153 3.633 30 40 CHEB Cc1ccc(C(=O)C[n+]2cccc3ccccc32)c(C)c1 1735754 VXSYDXKDUWGVCC-UHFFFAOYSA-N 276.359 3.627 30 40 CHEB Cc1cc([N+](=O)[O-])c(-c2ccc(C#N)o2)cc1Cl 70461525 KGXOJYJWHBIHBZ-UHFFFAOYSA-N 262.652 3.688 30 40 CHEB N#Cc1ccccc1CN1CC[C@H](c2ccccc2)C1 50266841 QDEXUOWOFQTGHS-SFHVURJKSA-N 262.356 3.548 30 40 CHEB Cc1coc(C)c1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 95115908 CIMBANWHKOIFQS-VMPITWQZSA-N 271.272 3.701 30 40 CHEB CCCC/N=C(/NCC1(c2ccccc2)CC1)N1CCCC1 72271888 PLHOOFGFNQDYOL-UHFFFAOYSA-N 299.462 3.560 30 40 CHEB C=C(C)CN(c1cnn(C)c1)[C@@H](C)c1cccc(OC)c1 75094047 YAZKJWLRZYLLNR-AWEZNQCLSA-N 285.391 3.572 30 40 CHEB CC(C)(O)C#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2386314 OAHSTAWLWFWXDX-UHFFFAOYSA-N 296.210 3.847 30 40 CHEB O/N=C/c1cc2ccccc2n1Cc1ccccc1F 13112102 ZCABQHGNRQXNFA-VCHYOVAHSA-N 268.291 3.637 30 40 CHEB Oc1ccc(/N=C\c2cc(Cl)nc(Cl)c2)cc1 163189 XCVQHNGOJBGUFL-CHHVJCJISA-N 267.115 3.845 30 40 CHEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)[nH]c1=O 18201386 TZDBIWSNHLSLBP-UHFFFAOYSA-N 272.307 3.581 30 40 CHEB Cc1noc2c1[C@H](c1cccs1)C1=C(CCCC1=O)N2 20745044 QDMHWERSXWPYGT-AWEZNQCLSA-N 286.356 3.609 30 40 CHEB Oc1ccc(N/C(S)=N\c2ccc(F)cc2)cc1 46168 IRTGKTQKAKFVCV-UHFFFAOYSA-N 262.309 3.561 30 40 CHEB C=CCn1c(SCc2ccccc2F)nnc1C1CC1 4345234 HMXOSOJLVOPAKV-UHFFFAOYSA-N 289.379 3.773 30 40 CHEB O=C(O)c1cc(N/N=C/c2cccs2)ccc1Cl 5417188 IMESQPDKYTXGCS-VGOFMYFVSA-N 280.736 3.546 30 40 CHEB CCOc1ccccc1C(=O)/C=C/c1ccc(C(=O)O)cc1 7713705 PACMAWMVWFJXQU-FMIVXFBMSA-N 296.322 3.680 30 40 CHEB N#Cc1ccccc1COc1cccc2c1CCC[C@@H]2O 8265282 XPOBNTRUZQCGMP-KRWDZBQOSA-N 279.339 3.507 30 40 CHEB CCCN1C(=O)c2ccccc2N[C@@H]1c1cccc(C#N)c1 22815252 IIBIBPMVGIUYPM-KRWDZBQOSA-N 291.354 3.535 30 40 CHEB N#Cc1cc(N)ccc1Oc1ccc(C(F)(F)F)cc1 41021567 LLHKBWFNHKLJEI-UHFFFAOYSA-N 278.233 3.952 30 40 CHEB in-vitro C=CCOc1cccc(NC(=S)NCc2ccccc2)c1 63790965 JIAYWWQVCRTJSM-UHFFFAOYSA-N 298.411 3.738 30 40 CHEB COc1ccc2nc(SCCC(C)(C)C#N)[nH]c2c1 87324152 FPZHIHLUEIKIHO-UHFFFAOYSA-N 275.377 3.603 30 40 CHEB C=C(C)CSc1nc2ccccc2c(=O)n1CC(=C)C 27298537 SLZMXEAUTDDZQI-UHFFFAOYSA-N 286.400 3.641 30 40 CHEB C=CCNC(=O)/C(=C/c1cccc(C)c1)c1cccs1 89668964 MALKMCYHDLYOPN-NTCAYCPXSA-N 283.396 3.899 30 40 CHEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1cccc(C)c1 408739728 DXYYSBVGZWDEOZ-MIQLPHMESA-N 291.354 3.736 30 40 CHEB C(=C/c1ccco1)\C=N\c1ccc(N2CCOCC2)cc1 408931004 FYTDEFVUFFPGMB-LIZGREPBSA-N 282.343 3.532 30 40 CHEB C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1[C@H]1O[C@H]1C2=O 31538503 JORKPPZTZOSXIM-HKGPFAJASA-N 288.431 3.976 30 40 CHEB CCCC[C@H](CC)CC(=O)[C@@H](C#N)c1nc(C)cc(C)n1 96409741 QONVWUAJIGXNQZ-LSDHHAIUSA-N 287.407 3.876 30 40 CHEB Cc1ccc(/[N+]([O-])=C/c2ccc(OC(F)F)cc2)cc1 78947 GFWZNHDFVOACPY-ZDLGFXPLSA-N 277.270 3.857 30 40 CHEB COc1ccc(/C=N/c2cccc(C)c2)c(OC)c1 283392 GHGFVFKHZBMKQQ-GZTJUZNOSA-N 255.317 3.763 30 40 CHEB C=CCCC(=O)N1CC(n2c(C(C)C)nc3ccccc32)C1 1888866491 RILWNRJLBSNOOM-UHFFFAOYSA-N 297.402 3.509 30 40 CHEB N#Cc1cccc(/C=C/C(=O)c2ccccc2F)c1 14175859 DIXFYJOPYWMLTK-CMDGGOBGSA-N 251.260 3.593 30 40 CHEB O=C(/C=C/c1cc(F)ccc1F)c1ccc(O)cc1 25977948 XUKBABOKBOKKPA-FPYGCLRLSA-N 260.239 3.567 30 40 CHEB O=C(C[n+]1ccccc1Cl)c1ccc2ccccc2c1 1667273 QAXXYNRGCXOULP-UHFFFAOYSA-N 282.750 3.664 30 40 CHEB Cc1cccc(C)c1Nc1nnc(SCC#N)s1 3286771 SPKLYPROFQECKD-UHFFFAOYSA-N 276.390 3.514 30 40 CHEB COc1cccc(C(=O)/C=C/c2ccccc2F)c1 57437943 QCDRXYSUXPWOEP-MDZDMXLPSA-N 256.276 3.730 30 40 CHEB CCOc1cccc(/C=C/C(=O)c2ccc(C)cc2)c1O 72332969 HEEJDWVPRFAQTD-VAWYXSNFSA-N 282.339 3.995 30 40 CHEB COc1ccc(C(=O)/C=C/c2ccccc2F)cc1 4590743 JPYYDRVIKSEUEF-DHZHZOJOSA-N 256.276 3.730 30 40 CHEB biogenic C#Cc1cccc(NC(=O)c2cnc(Cl)c(Cl)c2)c1 19807288 XXTVUOJJIJFUKF-UHFFFAOYSA-N 291.137 3.622 30 40 CHEB CCOc1cc(C#N)ccc1OCc1ncc(C(C)C)o1 69775922 CVQHPIUCQCNMOE-UHFFFAOYSA-N 286.331 3.647 30 40 CHEB Cc1ccc(Cl)cc1Nc1ccc(N)cc1C#N 41020648 RUBWAZBSSKHFHG-UHFFFAOYSA-N 257.724 3.846 30 40 CHEB CCCC[C@@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)O 245240701 RRUIXALRRZOOAM-VDJIQVDYSA-N 278.392 3.829 30 40 CHEB C[C@@H](Nc1oc(-c2ccco2)nc1C#N)c1ccccc1 352180 ZKPMZIARYJWEMD-LLVKDONJSA-N 279.299 3.979 30 40 CHEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NCCc1ccccc1)C2 347199 ZGPWSXZMGYKAKH-VQIMIIECSA-N 283.415 3.728 30 40 CHEB C=C1C[C@H]2COC(=O)[C@@]2(Cc2ccc3ccccc3c2)C1 7708 CVIRWLJKDBYYOG-PKOBYXMFSA-N 278.351 3.892 30 40 CHEB CC(C)=NNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 243826 RHCSXOMRNOOFDS-UHFFFAOYSA-N 276.321 3.526 30 40 CHEB C=CCn1c(Cc2ccc(OC)cc2)nc2ccccc21 572414 LYRZXZDBLPIXAB-UHFFFAOYSA-N 278.355 3.822 30 40 CHEB N#Cc1ccc(NC(=O)c2ccc(F)cc2Cl)cc1 3356282 BCDIQMMLNDTFMY-UHFFFAOYSA-N 274.682 3.603 30 40 CHEB Cc1cc(C)nc(N/N=C/c2ccc(Cl)cc2Cl)n1 4897887 JXHGMNGMIJRECQ-FRKPEAEDSA-N 295.173 3.846 30 40 CHEB O=C(/C=C/c1ccccc1Cl)c1ccccc1O 5277830 SFYVCOWVCRTDCW-MDZDMXLPSA-N 258.704 3.942 30 40 CHEB C[C@@H]1CCC[C@@H](C)N1/N=C/c1cccc(Cl)c1 5506441 PWCKHGFTIOCEAT-DYBVGFEPSA-N 250.773 3.937 30 40 CHEB COc1ccc(C)cc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 7915455 OUEXBJNKHMCTDJ-RMKNXTFCSA-N 297.310 3.808 30 40 CHEB COc1ccc([C@@H]2CCCN2Cc2ccc(C#N)cc2)cc1 9447853 KYJHSSJFWVYNGC-IBGZPJMESA-N 292.382 3.904 30 40 CHEB N#Cc1cnc2cc(C(F)(F)F)ccc2c1Cl 16697532 AOFHTWFQIYUQSG-UHFFFAOYSA-N 256.614 3.779 30 40 CHEB COc1ccc(/C=C\C(=O)c2ccc(Cl)cc2)cc1O 33374195 IATZESCYNFYSEI-WAPJZHGLSA-N 288.730 3.950 30 40 CHEB CC(C)(Cl)C#Cc1ccccc1OC(F)(F)F 95633925 HBBIYFCPSWSDPE-UHFFFAOYSA-N 262.658 3.954 30 40 CHEB Cc1sc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)c(C#N)c1C 102589053 XYCZSXUTWDRPHM-SRVKXCTJSA-N 274.389 3.611 30 40 CHEB CC(C)CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 570355 IPFDMGSSCFQFBB-JTQLQIEISA-N 276.405 3.729 30 40 CHEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccccc1 7666837 NQKUQDAORFGRSI-UHFFFAOYSA-N 291.310 3.503 30 40 CHEB C=CC[C@H](/C=C1/C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC 100366652 CACJCUPMUVMXLG-WFACEFRESA-N 290.403 3.693 30 40 CHEB N#CCc1nc2cc(Cl)ccc2n1Cc1ccccc1 71744327 SOOSEZAFMSNIFB-UHFFFAOYSA-N 281.746 3.804 30 40 CHEB CC(=O)C1=C(C)OC(C)=C[C@]12Nc1ccc(C)c(C)c1O2 40546254 CDQGSUTWPIKRCS-QGZVFWFLSA-N 285.343 3.601 30 40 CHEB CCCCCc1c(N)cc(C#N)n1CCOc1ccccc1 225861379 XODDUCLKYZOJOM-UHFFFAOYSA-N 297.402 3.754 30 40 CHEB C=C(C)C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1 197418956 PXSYYDJJMLRIFV-UHFFFAOYSA-N 263.296 3.707 30 40 CHEB C[C@@](O)(C#Cc1cc(F)cc(Cl)c1)c1ccccc1 95633332 BPIZHBSFMHDETD-MRXNPFEDSA-N 274.722 3.738 30 40 CHEB C/C(=N\O)c1ccc(OCc2ccccc2C)cc1 21806482 UFLNGABMNAKKLT-GHRIWEEISA-N 255.317 3.772 30 40 CHEB in-vitro C=CCc1cccc(/C=N/c2ccc(Cl)cn2)c1O 58583 NZXHVCWOBGXMQH-RQZCQDPDSA-N 272.735 3.920 30 40 CHEB O=C1C=C(O)C[C@H](c2ccccc2C(F)(F)F)C1 103566411 RKKIMQUARSSVSM-QMMMGPOBSA-N 256.223 3.594 30 40 CHEB N#Cc1ccc(OCCSc2ncccc2Cl)cc1 43895842 QNBTZWCXTRRAFG-UHFFFAOYSA-N 290.775 3.778 30 40 CHEB O=[N+]([O-])c1cccc(/C=N\c2cccc(Cl)c2O)c1 104099427 YSWSOBKWPAGWGV-NVNXTCNLSA-N 276.679 3.704 30 40 CHEB Cc1ccc(/N=C/c2ccc[nH]2)c(Br)c1 3241401 SNOMMVCEFYUTIQ-OVCLIPMQSA-N 263.138 3.836 30 40 CHEB N#Cc1ccc(/C=C/c2c[nH]c(-c3ccccc3)n2)nc1 172817596 FZGVNHBROVMKCN-CMDGGOBGSA-N 272.311 3.514 30 40 CHEB C(=N/Nc1nncc2ccccc12)\c1c[nH]c2ccccc12 4379940 YPOHDWOWUOHGKP-RGVLZGJSSA-N 287.326 3.557 30 40 CHEB C=CC[C@H]1CC(C(O)(CC=C)CC=C)=C[C@@H](CC=C)N1 4656692 DRCNPZPXHBLQLJ-SJORKVTESA-N 273.420 3.679 30 40 CHEB CN(C)[C@@H](CNc1cccc(Cl)c1C#N)c1ccccc1 8755630 NOSDLKWRKSUDEK-KRWDZBQOSA-N 299.805 3.926 30 40 CHEB N#Cc1ccc(NC(=O)C2CCCCC2)c(Cl)c1 19897702 RLGOPKOGNRLRGK-UHFFFAOYSA-N 262.740 3.730 30 40 CHEB CC(C)(C)c1ccc(C#CCO[C@H]2CCCCO2)cc1 95631502 NAYXYIBQOTYUHN-KRWDZBQOSA-N 272.388 3.879 30 40 CHEB Cc1nn(-c2ccccc2)c(O)c1/C=N/C1CCCCC1 4094480 CICSLYOKWJUUTQ-LDADJPATSA-N 283.375 3.638 30 40 CHEB N#Cc1cccc(-c2ccc(Br)cc2)c1 1259304 GZFFDIREDCVUAF-UHFFFAOYSA-N 258.118 3.988 30 40 CHEB CCOC(=O)[C@@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)CC 245239152 FWRBSMDCBOIVDL-FDTMXEJOSA-N 278.392 3.527 30 40 CHEB CC(C)c1ccc(N[C@@]2(C#N)C(=O)Nc3ccccc32)cc1 201703 CDTSNXYJIPLUPC-GOSISDBHSA-N 291.354 3.593 30 40 CHEB CC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccccc1 4516942 KXTKUUZMZRTWLP-WJDWOHSUSA-N 295.363 3.870 30 40 CHEB COc1ccc(N/C=C\C(=O)c2ccccc2)cc1 4701501 KCZRIODRTNJXOY-QXMHVHEDSA-N 253.301 3.504 30 40 CHEB COc1cccc2cc(C(=O)/C=C/c3cccnc3)oc12 12526630 KDVHIKAORITSQD-BQYQJAHWSA-N 279.295 3.733 30 40 CHEB Cc1ccc(C(=O)/C=C/c2c(C)nc3sccn23)o1 12629940 XHADQSOFEHVKCQ-SNAWJCMRSA-N 272.329 3.502 30 40 CHEB CCc1ccc(/C=C2\Oc3cc(OC)ccc3C2=O)cc1 13770387 YAOFBEHRLYLSQY-YVLHZVERSA-N 280.323 3.874 30 40 CHEB biogenic c1ccc2c(/N=C3\NCCCCS3)cccc2c1 17209215 WKFNUOKSXONBIU-UHFFFAOYSA-N 256.374 3.944 30 40 CHEB C#CC[C@H](CC)NC1CC(c2ccc(Cl)cc2)C1 96011611 SNFSGIWKTWRAPQ-SIWZUTFBSA-N 261.796 3.978 30 40 CHEB N#Cc1cccc(NCCCOc2ccc(F)cc2)c1 96967522 GRDZGNAVRUGQPZ-UHFFFAOYSA-N 270.307 3.578 30 40 CHEB CCCCCCC/C(=N\O)c1ccc(O)cc1O 100925721 AHDYSCLPBXGCBS-FYWRMAATSA-N 251.326 3.637 30 40 CHEB N#CC1(c2ccc(Br)c(F)c2)CCCC1 259227811 BHGXHGDITBVPLS-UHFFFAOYSA-N 268.129 3.924 30 40 CHEB Cc1nc2cc(/N=C/c3cccc([N+](=O)[O-])c3)ccc2n1C 255210 WPKYLSLTIZVMEE-LICLKQGHSA-N 294.314 3.541 30 40 CHEB Cc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1 4416172 IQVWSROYHAVGAA-SOFGYWHQSA-N 280.323 3.662 30 40 CHEB CN(C)c1ccc(/C=C/C(=O)[C@@H]2C[C@H](CC#N)C2(C)C)cc1 4478059 MABQUJOTXRTTCV-FIEKWJHISA-N 296.414 3.911 30 40 CHEB CCOc1ccc(/N=C/c2cc3ccccc3[nH]c2=O)cc1 5025359 KVLIQVRJNHLPMZ-XDHOZWIPSA-N 292.338 3.677 30 40 CHEB Nc1ccccc1/N=C(\CC(=O)c1ccco1)C(F)(F)F 17063105 RGYJSTSIOQMFBJ-CPNJWEJPSA-N 296.248 3.770 30 40 CHEB COc1ccc2[nH]cc(C(=O)/C=C/c3scnc3C)c2c1 78694461 ZYENOVPRVVGURO-AATRIKPKSA-N 298.367 3.838 30 40 CHEB C[C@](O)(C#Cc1ccc(Cl)c(F)c1)c1ccccc1 95633385 VBCRPAVAUTYHEK-INIZCTEOSA-N 274.722 3.738 30 40 CHEB Cc1nc2cc(/N=C/c3cccs3)ccc2n1C 100868918 NQHWKFANDWBTJJ-OQLLNIDSSA-N 255.346 3.694 30 40 CHEB O=C1C(O)=C(Sc2ccccc2)C(=O)c2ccccc21 103843503 WOBSTCINMNPSJQ-UHFFFAOYSA-N 282.320 3.628 30 40 CHEB Cc1cc(C#N)c(C)n1-c1ccccc1Br 223705085 ATPZXTQFMPLQKY-UHFFFAOYSA-N 275.149 3.728 30 40 CHEB Cc1ccc(N/C=C/C(=O)c2ccccc2)c(O)c1 409052825 ILJTXDWXRFSIEQ-MDZDMXLPSA-N 253.301 3.509 30 40 CHEB O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1ccccc1 1640468 BHTNQNVXCJXJKH-UHFFFAOYSA-N 293.366 3.911 30 40 CHEB N#Cc1ccccc1OCc1cc(-c2ccccc2)on1 7785129 IWLSOCBWMVZZPX-UHFFFAOYSA-N 276.295 3.792 30 40 CHEB COc1ccc(OC)c2nc(-c3ccccc3)c(C#N)cc12 12951661 AQMMQSSPMNYPPC-UHFFFAOYSA-N 290.322 3.791 30 40 CHEB CCN(C[C@@H](C)C#N)C(=O)c1cc2ccccc2s1 42296668 OLKOSUVLIHVOQE-NSHDSACASA-N 272.373 3.523 30 40 CHEB CCN(C(=O)c1ccoc1C)[C@H](C)c1ccc(C#N)cc1 45500027 WXPPLYIBTSEVCY-GFCCVEGCSA-N 282.343 3.683 30 40 CHEB COc1ccc(/C=N/c2ccc(C)c(C)c2)cc1C(=O)O 59485019 JBARLMFIZGSGHL-VCHYOVAHSA-N 283.327 3.761 30 40 CHEB c1ccc(CCN2CC/C(=N\OCc3ccccc3)C2)cc1 60420738 UJWCPYZQVNIDIP-FMQUCBEESA-N 294.398 3.508 30 40 CHEB C=CCO[C@H](C)C(=O)Nc1cccc(NC2CCCC2)c1 71910823 JPSOVUFBWSTJGA-CYBMUJFWSA-N 288.391 3.571 30 40 CHEB CCc1ccc(C(=O)/C=C/Nc2cccc([N+](=O)[O-])c2)cc1 409094003 CHEDVDDDSUBSNZ-ZHACJKMWSA-N 296.326 3.966 30 40 CHEB CCCCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 1959628 BTMPUBOIQIKLON-JTQLQIEISA-N 276.405 3.873 30 40 CHEB C[C@@H](C#N)Sc1nnc(-c2ccco2)n1-c1ccccc1 3505931 GNHDFTTXLMAHRU-NSHDSACASA-N 296.355 3.531 30 40 CHEB C#C[C@@]1(O)CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]21C 3830792 BFPYWIDHMRZLRN-WKWVNEEDSA-N 296.410 3.613 30 40 CHEB world C[C@@H]1CCC[C@@H](C)N1/N=C/c1ccccc1OC(F)F 5506193 SLCKKVHNXCAZQY-FUIKZCAHSA-N 282.334 3.885 30 40 CHEB C=CCOc1ccc(CNCCCCC)cc1OC 6427717 BOLYWOYPIMODNB-UHFFFAOYSA-N 263.381 3.540 30 40 CHEB Cc1ccc(N/N=C2/CCCC(=O)C2)cc1Cl 6788779 FMOBCZGOQGEWIX-GDNBJRDFSA-N 250.729 3.559 30 40 CHEB Cc1ccc(/N=C/c2c(O)ccc3c(C)cc(=O)oc23)cc1 16291608 HKYMCKGDYCPYHM-VXLYETTFSA-N 293.322 3.866 30 40 CHEB Cc1ccc(OCCC(=O)Nc2ccc(C#N)cc2)c(C)c1 20261444 VXQOJGSLGLGCQK-UHFFFAOYSA-N 294.354 3.583 30 40 CHEB O=C(/C=C/c1cc(Cl)ccc1O)c1ccccc1 72333043 BWEFKSRPZNPPEH-SOFGYWHQSA-N 258.704 3.942 30 40 CHEB O=C(c1cc(F)cc(C(F)(F)F)c1)C(F)(F)F 100794594 POLZHKHIZJRJPA-UHFFFAOYSA-N 260.108 3.590 30 40 CHEB C[C@@H](C#N)OC(=O)c1sc2cc(F)ccc2c1Cl 7654797 OICVIQWNSVUGCG-LURJTMIESA-N 283.711 3.763 30 40 CHEB N#Cc1ccc(Nc2cccc(C(F)(F)F)c2)c(N)c1 35674482 DESUEHXBZDZTEF-UHFFFAOYSA-N 277.249 3.903 30 40 CHEB COc1ccc(/N=C/c2c(C)n(C)c3ccccc23)cn1 59250064 HGGSKZHWXWPOBS-WOJGMQOQSA-N 279.343 3.641 30 40 CHEB N#C[C@@H]1CCC[C@@H]1Nc1ncnc2sc3c(c12)CCCC3 75092955 REEDQTQYKAXEKZ-JQWIXIFHSA-N 298.415 3.674 30 40 CHEB CCOc1ccccc1/C=C/C(=O)c1ccncc1CC 95452286 RMLXDLROYADMKO-MDZDMXLPSA-N 281.355 3.939 30 40 CHEB O/N=C\c1ccc(OCc2ccc(F)cc2Cl)cc1 216807041 SDFXUIIPIRCCJY-IUXPMGMMSA-N 279.698 3.866 30 40 CHEB CC[C@@H](C)n1nc(Cc2ccc(Cl)cc2)c(C#N)c1N 225833031 DMTNBOXSLYDEPM-SNVBAGLBSA-N 288.782 3.552 30 40 CHEB C=CCNc1nc(SC)nc2sc3c(c12)CCCC3 2180799 SQNFBLGXQDDAEK-UHFFFAOYSA-N 291.445 3.890 30 40 CHEB CC1(C)CCC[C@]2(O[C@@H]2c2ccc(Cl)cc2)C1=O 4888969 RZJRQXASOLXLIZ-IUODEOHRSA-N 264.752 3.929 30 40 CHEB CCOc1ccc(C(=O)/C=C/c2ccccc2O)cc1 4899043 LTJWASRDBGNMLW-FMIVXFBMSA-N 268.312 3.687 30 40 CHEB Cc1nc(C)c(C(=O)/C=C/c2ccc(Cl)cc2)o1 5724570 ZZARPQOVHAJVCF-VMPITWQZSA-N 261.708 3.841 30 40 CHEB CCOc1cc(C#N)cc(Br)c1OC(C)C 5953411 HDACNCSPZRSHLP-UHFFFAOYSA-N 284.153 3.507 30 40 CHEB COc1cc(/C=C/C(=O)c2ccc(C)c(C)c2)ccc1O 7743344 FGUIMIOKMFPSAY-VMPITWQZSA-N 282.339 3.914 30 40 CHEB C/C(=N\N=C(\S)Nc1cccc(C)c1)c1cccc(N)c1 13115342 OBRZQRFSJOTHEY-XDHOZWIPSA-N 298.415 3.699 30 40 CHEB N#Cc1ccc(C(=O)N2CCC[C@H]2c2cccs2)cc1 15788111 KKJYUFSMRVYPOP-AWEZNQCLSA-N 282.368 3.597 30 40 CHEB Cc1cccc(C#N)c1NC1=CC(=O)CC(C)(C)C1 17887351 YCYWHFQKGCCNCZ-UHFFFAOYSA-N 254.333 3.552 30 40 CHEB N#Cc1ccc(NCCCn2cnc3ccccc32)c(F)c1 58405753 RKOSFSLIULRSEF-UHFFFAOYSA-N 294.333 3.549 30 40 CHEB CCCCCCCC[S@@](=O)CCCCC(=O)OCC 100243313 TYTWHOONJDGMSQ-IBGZPJMESA-N 290.469 3.829 30 40 CHEB C=CCC1(N(Cc2ccccc2)C(C)=O)CCCC1 295250 ADGMHBOGLKHYJW-UHFFFAOYSA-N 257.377 3.924 30 40 CHEB CC(=O)/C=C/c1ccc(/C=C/c2onc(C)c2[N+](=O)[O-])cc1 1395631 RGBOPNDNTJZVND-SCPMJEMWSA-N 298.298 3.664 30 40 CHEB CC(C)C(=O)/C=C/c1ccc(Br)cc1 1633175 NXRQXRLIGYBVGN-VMPITWQZSA-N 253.139 3.687 30 40 CHEB N#CCSc1nnc(C2CCCCC2)n1-c1ccccc1 4093533 HHGOYEIEAAFCPK-UHFFFAOYSA-N 298.415 3.931 30 40 CHEB c1ccc2c(NN=C3C4CC5CC(C4)CC3C5)nncc2c1 6287586 ZYKLBCXGFOEVEL-UHFFFAOYSA-N 292.386 3.854 30 40 CHEB FC(F)(F)c1ccccc1N/N=C/c1cccnc1 6673924 PFMBAXZWZPFVCJ-GIJQJNRQSA-N 265.238 3.546 30 40 CHEB COc1ccc2[nH]cc([C@H]3CCC/C(=N\O)C3)c2c1 14000377 VWFQBQURINYXBK-SMBGSVLFSA-N 258.321 3.664 30 40 CHEB CC(C)(C#N)c1ccc(NC(=O)[C@@H]2CC=CCC2)cc1 25437952 HLIPPGUOTSCCTN-CYBMUJFWSA-N 268.360 3.783 30 40 CHEB C=CCN(Cc1cccs1)C(=O)c1cccs1 58316695 JSLFEOQKWCNKGW-UHFFFAOYSA-N 263.387 3.638 30 40 CHEB CCCCCCCNCc1ccc(OC)c(OC)c1OC 102565696 QVUNBXOQOXYGOS-UHFFFAOYSA-N 295.423 3.772 30 40 CHEB CC(C)SCc1cccc(NC(=O)N[C@@H](C)CC#N)c1 160944421 HPKHJIHSAWDVGT-LBPRGKRZSA-N 291.420 3.752 30 40 CHEB N#CCc1ccc(NC(=O)c2ccccc2Cl)cc1 33755 ZFHJOGTZHBISLT-UHFFFAOYSA-N 270.719 3.658 30 40 CHEB O=C(O)CCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 2530939 KLCHKVPLFZBIKO-UHFFFAOYSA-N 292.097 3.525 30 40 CHEB C=C(C)n1c(=O)n(Cc2ccccc2C)c2ccccc21 5235794 GFPQLUUZCWNZOM-UHFFFAOYSA-N 278.355 3.650 30 40 CHEB C[C@@H](Oc1ccccc1C#N)c1nnc(-c2ccccc2)o1 5281658 AMIYIMRRVSMFHG-GFCCVEGCSA-N 291.310 3.748 30 40 CHEB COc1ccc(/C=C\C(=O)/C=C/c2ccc(OC)cc2)cc1 17156357 IOZVKDXPBWBUKY-INWPEIIHSA-N 294.350 4.000 30 40 CHEB COc1ccc(O)c(C(=O)/C=C/c2ccc(C)cc2)c1 32502208 IVAGZLQFGZGOTC-VQHVLOKHSA-N 268.312 3.605 30 40 CHEB CCC(CC)(CCC#N)CN[C@H]1COC2(CCCC2)C1 32553287 ZQFGKBYXXROXTJ-OAHLLOKOSA-N 278.440 3.788 30 40 CHEB C[C@@H](C1CC1)N(CCC#N)Cc1ccc2ccccc2n1 71914556 GVVKGMHFAUXREJ-AWEZNQCLSA-N 279.387 3.749 30 40 CHEB F/C(=C(/F)C(F)(F)C(F)(F)F)C(F)(F)F 95707807 VVMQLAKDFBLCHB-OWOJBTEDSA-N 250.035 3.897 30 40 CHEB CC(C)(C)[C@@H]1C[C@@H](C(C)(C)C)C(O)=C([N+]#N)C1=O 137156155 YJPAXEHZSANGLT-RKDXNWHRSA-O 251.350 3.906 30 40 CHEB N#Cc1ccc(NC(=O)c2cnc(Cl)c(Cl)c2)cc1 3360032 WHRBHYILYZLLBN-UHFFFAOYSA-N 292.125 3.512 30 40 CHEB O=C(/C=C/c1ccsc1)c1ccc([N+](=O)[O-])cc1 5128202 UTAVVQSQSNYIAQ-LZCJLJQNSA-N 259.286 3.552 30 40 CHEB C/C(=N/Nc1nc2ccccc2[nH]1)c1ccc(F)cc1 5381361 SWRGHMCZWNHVKA-GRSHGNNSSA-N 268.295 3.538 30 40 CHEB COc1ccc(/C=C/C(=O)c2ccc(C)cc2OC)cc1O 12770594 YAQMOFWTMYYFTN-VMPITWQZSA-N 298.338 3.614 30 40 CHEB C/C(=N/Nc1nc2ccccc2[nH]1)C1CCCCC1 44395521 ARBMDHHZPIPJAO-WQRHYEAKSA-N 256.353 3.931 30 40 CHEB C=CCO[C@@H](C)C(=O)N[C@@H](CCC)c1ccc(F)cc1F 79102275 QCTMVCOXTNQULM-NHYWBVRUSA-N 297.345 3.513 30 40 CHEB N#CCC(=O)c1ccc(Br)c(C(F)(F)F)c1 97447217 RFHQUEYMYNAQSE-UHFFFAOYSA-N 292.054 3.564 30 40 CHEB COc1ccc([C@@H](C#N)Nc2ccccc2C)cc1 477905 VVKMAVNKLAFJPG-MRXNPFEDSA-N 252.317 3.680 30 40 CHEB C/C(=N\OC(=O)c1ccc(C)cc1)c1sc(C)nc1C 1406819 LBYAKKXSCLOQGJ-GZTJUZNOSA-N 288.372 3.649 30 40 CHEB C(=N/c1cccnc1)\c1ccc(/C=N/c2cccnc2)cc1 1560948 VSPGFZOZDVCSDE-XHQRYOPUSA-N 286.338 3.978 30 40 CHEB N#CCCn1c(C(F)(F)F)nc2ccc(Cl)cc21 1722349 AJPZCTSYFUBAHN-UHFFFAOYSA-N 273.645 3.622 30 40 CHEB CCCC[C@H]1CCC[S@@+](c2cc(O)ccc2O)C1 4084798 JJHMEXRLDBFMEI-SGTLLEGYSA-O 267.414 3.675 30 40 CHEB O=[N+]([O-])c1ccc(/N=C/c2c[nH]c3ccccc23)cc1 4713984 HCEQQBGGYWDSEA-CXUHLZMHSA-N 265.272 3.827 30 40 CHEB CC(/C=C/c1ccco1)=N\Nc1ccc([N+](=O)[O-])cc1 5005140 YNAXMLAOOUQJLX-UWRFIAHRSA-N 271.276 3.689 30 40 CHEB CC[C@@H](C(=O)Nc1ccc(C#N)cc1)c1ccccc1 5666291 LACVQCNLGZFCJS-MRXNPFEDSA-N 264.328 3.691 30 40 CHEB N#C[C@H](Cc1ccccc1CO)c1nc2ccccc2s1 9477659 JFWGLGVWAHRTAB-AWEZNQCLSA-N 294.379 3.638 30 40 CHEB C=CCn1c([C@@H](C)N2CCCCC2)nc2ccccc21 16776796 JMYGNCYNELJRTF-CQSZACIVSA-N 269.392 3.769 30 40 CHEB C[C@H](c1cccs1)N(C)Cc1ccc(C#N)cc1 40013671 NNABXFYZUOBWOC-GFCCVEGCSA-N 256.374 3.813 30 40 CHEB COc1ccc([C@@H](C)/N=C/c2ccccc2O)cc1OC 57411814 KICWJLCCKPSPAG-MBNTZHJCSA-N 285.343 3.590 30 40 CHEB CCCCC[C@H](O)C#Cc1cc(Cl)ccc1C 95631730 YDWWRRMGKQVHTQ-HNNXBMFYSA-N 250.769 3.941 30 40 CHEB Cc1cc(Cl)ccc1C#CCO[C@@H]1CCCCO1 95633442 IMBCTWYJYSLRHZ-OAHLLOKOSA-N 264.752 3.543 30 40 CHEB C[C@H](NCCCC#N)c1ccc(C(F)(F)F)cc1 96490872 RADFJLSPUHBBAL-JTQLQIEISA-N 256.271 3.660 30 40 CHEB N#CCc1ccc(NCc2cccc(-n3cccn3)c2)cc1 97115664 XKVDQKMUQFNAJF-UHFFFAOYSA-N 288.354 3.550 30 40 CHEB C=CCn1c(C(=O)O)c(C)c2cc(C(C)C)ccc21 107841015 INIHXSNTDMTVGN-UHFFFAOYSA-N 257.333 3.957 30 40 CHEB O=C(O)c1ccc(N=Cc2ccc3ccccc3c2O)cc1 260840642 QPXXXUZIWYCYNN-UHFFFAOYSA-N 291.306 3.994 30 40 CHEB CC(C)CCN(CCC#N)C(=O)c1ccc2[nH]ccc2c1 107593664 UMGJRUIXKQAYAJ-UHFFFAOYSA-N 283.375 3.570 30 40 CHEB N#CCOC(=O)c1ccccc1NCCC1=CCCCC1 57466230 LPXDFJFNDLHKRN-UHFFFAOYSA-N 284.359 3.669 30 40 CHEB Cc1nc(C)n([C@H]2/C(=N/O)[C@H]3CC[C@H]2C3)c1-c1ccccc1 100932658 LIPPNBQYWXZNKB-WACLUSABSA-N 295.386 3.968 30 40 CHEB O=C(/C=C\c1ccccc1)CC(=O)c1ccccc1 104352641 MLNVBUQTXITYPT-QXMHVHEDSA-N 250.297 3.542 30 40 CHEB C/N=c1\scc(-c2cccs2)n1/N=C/c1ccccc1 12603006 PTZGFMMYKBYHER-HZYVTAJCSA-N 299.424 3.691 30 40 CHEB C=C(C)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1 14017010 BCQYJTOBJVFJTM-UHFFFAOYSA-N 299.326 3.573 30 40 CHEB N#Cc1c(CN2CCC[C@H]3CCCC[C@@H]32)cn2ccccc12 84606655 YYRLZABUYCDBIF-QAPCUYQASA-N 293.414 3.966 30 40 CHEB CCOc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1 8322404 RUOLPVLVNKGHPV-DHZHZOJOSA-N 268.312 3.687 30 40 CHEB C[C@@H]1CCC/C(=C/Nc2ccc(F)cc2F)C1=O 409176529 QEUNHWPBOSZEKV-URLRMUCDSA-N 251.276 3.650 30 40 CHEB N#Cc1cn(C(=O)C2CCCCC2)c2ccccc12 49839321 OMHJAGVELPZSTR-UHFFFAOYSA-N 252.317 3.733 30 40 CHEB C/C(NCc1ccccc1)=C1/Sc2ccccc2C1=O 100095441 NCNJXMAAPYTCAZ-ATVHPVEESA-N 281.380 3.996 30 40 CHEB Cc1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)c(C)c1 4359248 AGCWPBASAGTEQA-RQZCQDPDSA-N 284.315 3.976 30 40 CHEB CCCCCCC[C@@H]1CC(=O)Nc2c1c(=O)[nH]n2C(C)C 101710501 YZQWINJYJMZMFX-GFCCVEGCSA-N 293.411 3.544 30 40 CHEB CCCCCCCC(=O)Nc1cccc(C(=O)OC)c1 3182818 LHOMUIINFKMULD-UHFFFAOYSA-N 277.364 3.772 30 40 CHEB biogenic O=C(/C=C\c1ccccc1O)c1ccccc1Cl 8653329 GJHOECHVMHCVTK-KTKRTIGZSA-N 258.704 3.942 30 40 CHEB CC1=NN([C@H](C#N)c2ccoc2)[C@@H](c2ccccc2)C1 12362832 UCVAGGFEGLDZNG-HZPDHXFCSA-N 265.316 3.667 30 40 CHEB N#Cc1ccsc1NC(=O)Nc1ccc(Cl)cc1 5674589 ZOHRJJWWERYAAB-UHFFFAOYSA-N 277.736 3.917 30 40 CHEB O=C1CCC/C(=N/Nc2ccc(Cl)c(Cl)c2)C1 7778059 URHOSDXYLOBXKH-NVNXTCNLSA-N 271.147 3.904 30 40 CHEB CN(C(=O)C1(C#N)CCCCC1)C1CCCCCC1 44385756 JMWDYAVHTDJNQA-UHFFFAOYSA-N 262.397 3.642 30 40 CHEB CC#Cc1ccc(C#Cc2ccc(C#CC)cc2)cc1 49597325 NKYAZTNLESIVFY-UHFFFAOYSA-N 254.332 3.829 30 40 CHEB N#CCc1cccc(C(F)(F)F)c1Br 238573051 LOAXRRCXLMQGMJ-UHFFFAOYSA-N 264.044 3.534 30 40 CHEB COc1cccc(/C=C2/Cc3ccccc3C2=O)c1 12368244 JBFBIBIFVKXKDA-ZROIWOOFSA-N 250.297 3.518 30 40 CHEB CCC[C@@H](/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)OCC 245239571 KOEGLWOALZQQBJ-UNXZOJFXSA-N 292.419 3.917 30 40 CHEB C=CCCC(=O)N[C@@H](C)Cc1csc2ccccc12 618256082 CUAFVMABQSERMA-LBPRGKRZSA-N 273.401 3.915 30 40 CHEB O=C(O)CCCC/C(=N\Nc1ccccc1)c1ccccn1 5265653 RUXZNQAFIDACGZ-CAPFRKAQSA-N 297.358 3.543 30 40 CHEB CN1/C(=C/C(=O)COc2ccccc2)Sc2ccccc21 4486166 PKOPZFGZFOAVGH-BOPFTXTBSA-N 297.379 3.718 30 40 CHEB C#CCOc1ccc(-c2nc(-c3cccc(C)c3)no2)cc1 8570557 PPYBZGLNEHJFEF-UHFFFAOYSA-N 290.322 3.724 30 40 CHEB Cc1cc(N/C=C/C(=O)c2cccs2)ccc1C(=O)O 409353653 PCYINKUOHJKLPB-VOTSOKGWSA-N 287.340 3.563 30 40 CHEB Cc1cc(C#N)c(C)n1-c1ccc(Cl)c([N+](=O)[O-])c1 223713425 UWCAUHZTMUPZTA-UHFFFAOYSA-N 275.695 3.527 30 40 CHEB C#C[C@]1(C)CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@@]21O 226823245 VKHFGXZPLZDTIU-CENDIDJXSA-N 296.410 3.613 30 40 CHEB C=C(C)C(=O)c1ccc(OC(F)(F)C(F)F)cc1 575243024 UFWDPMGIVWJGCM-UHFFFAOYSA-N 262.202 3.682 30 40 CHEB Oc1ccc(/C=N/NCc2c(Cl)cccc2Cl)cc1 9195051 GUMSVCDCYYWXRS-CAOOACKPSA-N 295.169 3.823 30 40 CHEB CC(C)C(=O)[C@@H](C#N)c1cccc(C(F)(F)F)c1 37347069 NZQYNMBVIQXSAZ-NSHDSACASA-N 255.239 3.538 30 40 CHEB Cc1c(C#N)c(-c2ccsc2)nc2cc3c(cc12)OCO3 84068063 GIVQTFPEMSPECJ-UHFFFAOYSA-N 294.335 3.872 30 40 CHEB C[C@@H](CC#N)NC(=O)Nc1ccc(-c2ccccc2)cc1 97163228 BQBYHNVNJFBQSZ-ZDUSSCGKSA-N 279.343 3.777 30 40 CHEB Cc1ccc(F)c(NC(=S)Nc2cccc(C#N)c2)c1 65695574 RHASKRGLOPHCFG-UHFFFAOYSA-N 285.347 3.815 30 40 CHEB Cc1ccc(N/N=C2\SC(=N)N=C2c2ccccc2)cc1 111910004 RIOSNJWDKLLRSK-ODQBTOOBSA-N 294.383 3.891 30 40 CHEB CCC(=O)Nc1ccc2nc(N/N=C(/C)CC)sc2c1 72229639 HDSCKIPBZHSGLD-MFOYZWKCSA-N 290.392 3.843 30 40 CHEB CC(C)(C)Oc1ccc(C#CC2(O)CCCCC2)cc1 95631418 ZXZKRHORKQQMRG-UHFFFAOYSA-N 272.388 3.911 30 40 CHEB C[C@](O)(C#Cc1cccc(Cl)c1)c1ccccc1 95631787 PIVNAVWJKGQTLE-INIZCTEOSA-N 256.732 3.599 30 40 CHEB Cc1ccccc1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 222082653 SPXVYDOHHUFETC-UHFFFAOYSA-N 294.203 3.961 30 40 CHEB N#Cc1cccc([C@H]2SCc3nc4ccccc4n32)c1 5594429 IUXOVSWNHQLVOW-MRXNPFEDSA-N 277.352 3.702 30 40 CHEB O/N=C/c1cc(Cl)ccc1OCc1ccccc1 11823626 XXTMQMLAONEYNV-CXUHLZMHSA-N 261.708 3.727 30 40 CHEB CC(C)c1ccc2c(c1)c1c3n2CCN(CC#N)[C@H]3CCC1 19227808 IOXXLRPDPIVRCZ-SFHVURJKSA-N 293.414 3.981 30 40 CHEB CSc1ccc(CN(C)C(=O)c2ccc(C#N)cc2)cc1 6309804 RHWVDGMFLKJBOG-UHFFFAOYSA-N 296.395 3.552 30 40 CHEB N#C[C@H](Cc1cccs1)C(=O)Nc1ccccc1Cl 419703 PUNFCBWYVDXFAD-JTQLQIEISA-N 290.775 3.722 30 40 CHEB CCc1nnc(/N=C/c2cccc(Cl)c2)s1 497109 FFTLRDDOCDKQQM-NTUHNPAUSA-N 251.742 3.505 30 40 CHEB CCCCCCCCC[C@]1(C)O[C@H]1C(=O)OCC 1633919 YHCBZNQNUSFQOF-ZFWWWQNUSA-N 256.386 3.848 30 40 CHEB Clc1ccc(N/N=C/c2ccccn2)c(Cl)c1 6283672 AQDNSABYHDINLN-LZYBPNLTSA-N 266.131 3.834 30 40 CHEB CS/C(=N\C#N)SCOc1nc2ccccc2s1 15441933 DKLIWCZHITVSKT-ACCUITESSA-N 295.414 3.566 30 40 CHEB Cc1ccc(C(=O)/C=C/c2ccc3nccnc3c2)cc1 65532308 CZEUWHOPKPDONT-WEVVVXLNSA-N 274.323 3.834 30 40 CHEB N#Cc1ccc(NCc2cscn2)cc1C(F)(F)F 66738234 PKRKHCHNVODSRQ-UHFFFAOYSA-N 283.278 3.646 30 40 CHEB CCOc1cc(Cl)ccc1NC(=O)N(C)[C@@H](C)CC#N 89990942 RZGHHENPOZTABF-JTQLQIEISA-N 295.770 3.505 30 40 CHEB CCCCCCCOc1ccc(C(=O)NC2CC2)cc1 100969261 AKQQWMYRLSWIAW-UHFFFAOYSA-N 275.392 3.928 30 40 CHEB Cc1ccc(C(=O)[C@H](C#N)C(=O)c2ccc(C)s2)c(C)c1 102763764 XUPOAZBWVCHAEP-AWEZNQCLSA-N 297.379 3.879 30 40 CHEB CCN(CC)c1ccc(/C=N/c2ccc(C(=O)O)cc2)o1 137938434 PGKARAQSHSLCCD-GZTJUZNOSA-N 286.331 3.575 30 40 CHEB C=CCOc1ccc(NC(=O)Cc2ccccc2F)cc1 225447487 ZHESGNJGFBOKJG-UHFFFAOYSA-N 285.318 3.572 30 40 CHEB N#Cc1ccc(Cc2ccccc2)n1Cc1ccccc1 226027924 YPESSPDWYRRJQH-UHFFFAOYSA-N 272.351 3.999 30 40 CHEB N#Cc1c(/N=C/c2ccc(O)cc2)sc2c1CCCC2 275826 GCSVJAUMTQBLEX-VCHYOVAHSA-N 282.368 3.955 30 40 CHEB C=CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S 975144 TVOFOCMAJKBKNF-AWTKBBGNSA-N 287.409 3.630 30 40 CHEB O=[N+]([O-])c1ccc(/C=N/Nc2ccc3ccccc3n2)cc1 4995505 XRGFMCDILMNYRT-GZTJUZNOSA-N 292.298 3.589 30 40 CHEB N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1S 16189196 YXJRNHKAXITPQR-UHFFFAOYSA-N 270.235 3.521 30 40 CHEB C=CCN(Cc1cccs1)C(=O)c1cc(Cl)c[nH]1 32768826 YUWPMGFRQMCMQK-UHFFFAOYSA-N 280.780 3.558 30 40 CHEB C=CCn1cnnc1SCc1cccc2ccccc12 48398281 XDVHXRDBQJDGTA-UHFFFAOYSA-N 281.384 3.910 30 40 CHEB CCCC1(COS(=O)(=O)c2ccc(C)cc2)CCC1 96511821 GRHXIJXQCMHHBS-UHFFFAOYSA-N 282.405 3.671 30 40 CHEB C=CC[C@H](/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C)C(=O)OCC 100366649 CACJCUPMUVMXLG-JBLMQCFDSA-N 290.403 3.693 30 40 CHEB CCCCCn1c(C#N)cc(N)c1Oc1ccc(OC)cc1 225884445 GNSQVTLJUIFSKL-UHFFFAOYSA-N 299.374 3.933 30 40 CHEB Fc1cc(C(F)(F)F)cc2[nH]c(C(F)(F)F)nc12 258329798 BLIXEWBVVICQIW-UHFFFAOYSA-N 272.123 3.740 30 40 CHEB C#Cc1c(F)c(Br)cc(C(F)(F)F)c1F 258833524 KNMHKVHGDORDQE-UHFFFAOYSA-N 285.009 3.727 30 40 CHEB CC(=O)Nc1ccc([C@@H](C#N)[C@@H](C#N)c2ccccc2)cc1 1598811 XSRMNWACUXJOBY-ZWKOTPCHSA-N 289.338 3.560 30 40 CHEB N#Cc1cn(Cc2ccc(Cl)cc2)c2ccccc2c1=O 57739791 IMYMUZPIWVOVTK-UHFFFAOYSA-N 294.741 3.575 30 40 CHEB CCOc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1 4539024 BDZFTVOWGRMIDN-LFYBBSHMSA-N 268.312 3.687 30 40 CHEB Cc1ccccc1Oc1c(N)cc(C#N)n1CC(C)C 225879192 OLUNOERCLQVJBW-UHFFFAOYSA-N 269.348 3.699 30 40 CHEB N#CCCN(Cc1ccc(F)cc1Cl)CC(F)(F)F 72308850 HYHHHWQSGMOJRW-UHFFFAOYSA-N 294.679 3.757 30 40 CHEB CC1=NOC(=O)/C1=C/c1ccc(-c2ccccc2)cc1 13540125 BGAPTWCHNFGDQK-LFIBNONCSA-N 263.296 3.670 30 40 CHEB Cc1ccc(/N=C2/C(=O)Nc3ccc(C)cc32)c(C)c1 18244042 RWHDFEYAFQCNML-UHFFFAOYSA-N 264.328 3.685 30 40 CHEB Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1Cl 3549015 LNLQRFCCMLLEMY-UHFFFAOYSA-N 270.719 3.772 30 40 CHEB COc1ccc(/C=N/c2ccc(C)c(F)c2)cc1OC 65515 VLDFPRFNMXAPFF-VCHYOVAHSA-N 273.307 3.902 30 40 CHEB CC1=C2c3c(C)ccc4ccc(C)c(c34)[C@@]2(O)[C@@H](C)C1=O 1654064 BBRNUTRKWSLVBB-BUXKBTBVSA-N 278.351 3.650 30 40 CHEB C[C@H]1C2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)C(=O)CC[C@H]3[C@H]21 4933928 GYXFOOCGIVDNFH-GLZNIZPPSA-N 286.415 3.943 30 40 CHEB C/C(=N\Oc1cccc(F)n1)c1ccc(Cl)cc1 5184395 KNWARSNDUXPCFK-RQZCQDPDSA-N 264.687 3.677 30 40 CHEB Oc1ccccc1/C=N\N=C/C=C\c1ccccc1 6060518 BFTRWEAEANFJBK-GAFACOAVSA-N 250.301 3.510 30 40 CHEB Cc1cc(O)cc2c1C(=O)/C(=C/c1ccc(Cl)cc1)O2 6757340 XPTBMGKEWIZVHJ-AUWJEWJLSA-N 286.714 3.970 30 40 CHEB C/C(=N\Nc1nc2ccccc2s1)c1ccc(N)cc1 7063184 BUKSQKAHRFVICV-VCHYOVAHSA-N 282.372 3.715 30 40 CHEB C=CCNC(=O)c1cc2c(s1)CC[C@H](C(C)(C)C)C2 8074704 NZDFTFNNERQMMH-LBPRGKRZSA-N 277.433 3.815 30 40 CHEB CCn1c(/N=C/c2ccc3c(c2)OCO3)nc2ccccc21 9553527 DECOUTWTOJVVHE-VCHYOVAHSA-N 293.326 3.536 30 40 CHEB N#C[C@]1(c2nc3ccccc3[nH]2)C[C@@H]1c1ccc(F)cc1 9913650 WUYPQYUYTSTNLP-CXAGYDPISA-N 277.302 3.651 30 40 CHEB C=C[C@H](c1ccccc1)c1cc(O)c(OC)cc1OC 13431256 SLLCQEPKLKMZKP-CYBMUJFWSA-N 270.328 3.727 30 40 CHEB biogenic,in-vitro C=CCN(Cc1cccs1)C(=O)/C=C/c1ccccc1 32722595 MMOKOIXYVGOQII-ZHACJKMWSA-N 283.396 3.976 30 40 CHEB N#Cc1cn(Cc2cccc(Cl)c2)c2ccccc2c1=O 57740353 FGIKNPBWGWUOOJ-UHFFFAOYSA-N 294.741 3.575 30 40 CHEB N#CCCCSCc1csc(-c2ccoc2)n1 190941269 ZGCNGVVQQODTKB-UHFFFAOYSA-N 264.375 3.940 30 40 CHEB C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(C)cc1O 409357302 IMYLUGSOAILCQX-PKNBQFBNSA-N 271.316 3.801 30 40 CHEB CCCC(=O)OCCC(F)(C(F)(F)F)C(F)(F)F 1083806993 NDMHWLJFVSXTNA-UHFFFAOYSA-N 284.171 3.553 30 40 CHEB Cc1ccc(CCC(=O)c2cccc(C#N)c2)cc1C 2517635 NREHHAMLHRJAHI-UHFFFAOYSA-N 263.340 3.991 30 40 CHEB CCCCCCCCNC(=O)Cc1ccc([N+](=O)[O-])cc1 2750381 JPAWYQOECZPZRX-UHFFFAOYSA-N 292.379 3.614 30 40 CHEB CS/C(=N\C#N)Sc1ccc(Br)cc1 4716406 JPFCBZQFBWRLPJ-FMIVXFBMSA-N 287.207 3.741 30 40 CHEB Cc1ccc2cc(C)c(N/N=C/c3cccnc3)nc2c1 4719070 KCVVYUKNOSWKCX-YBFXNURJSA-N 276.343 3.693 30 40 CHEB CC(C)c1ccc(NC(=O)COc2ccccc2C#N)cc1 4846991 YQAYYPVLLXVUMP-UHFFFAOYSA-N 294.354 3.699 30 40 CHEB Cc1ccc(C)c(N[C@H](C)C(=O)Nc2cccc(C#N)c2)c1 7041979 WLDBGSLCNKHPEP-CQSZACIVSA-N 293.370 3.614 30 40 CHEB C=CCn1c(C)nnc1SCc1cccc(Cl)c1 13989940 ZTLAGQSVQZAENN-UHFFFAOYSA-N 279.796 3.718 30 40 CHEB CCO[C@H](C)OCC#Cc1ccc(C(C)(C)C)cc1 95631478 JGZSBCPBHYMESK-AWEZNQCLSA-N 260.377 3.735 30 40 CHEB Cc1ccc(C(=O)Oc2c(C)cc(/C=N\O)cc2C)cc1 256052825 OVFBKGURILOMRJ-ZDLGFXPLSA-N 283.327 3.639 30 40 CHEB C=CCc1cc(/C=N\Nc2ccccc2)cc(OC)c1O 409208500 CPFPUAYSRAFVDX-PDGQHHTCSA-N 282.343 3.575 30 40 CHEB Cc1ccc(OCCn2cc(C#N)c3ccccc32)cc1 555476 UYLUHZDEWSZGQW-UHFFFAOYSA-N 276.339 3.900 30 40 CHEB O=C(c1ccccc1)[C@H]1O[C@H]1c1ccccc1Cl 1593382 VZMITBKGWNGKCL-LSDHHAIUSA-N 258.704 3.663 30 40 CHEB C=CCn1c(C)cc(-c2csc(NCC)n2)c1C 5861096 CLNSQWPZLVAXBW-UHFFFAOYSA-N 261.394 3.846 30 40 CHEB Cc1[nH]c2ccc(C(=O)O[C@H](C#N)C(C)(C)C)cc2c1C 96013293 QXWXHFRYGVJJDP-OAHLLOKOSA-N 284.359 3.880 30 40 CHEB N#CCCC[S@@](=O)Cc1c(Cl)cccc1Cl 97164039 TZGBRSDEISAHCF-INIZCTEOSA-N 276.188 3.546 30 40 CHEB CC1(C)C[C@H](O)c2cc(N[C@@H]3CCC[C@@H](C#N)C3)ccc21 252498832 RNBKJNTXQNBLLB-XNJGSVPQSA-N 284.403 3.896 30 40 CHEB CCCCCCCNCc1cccc([N+](=O)[O-])c1 104151803 HBSRBVSWYROVAB-UHFFFAOYSA-N 250.342 3.655 30 40 CHEB N#Cc1ccsc1NC(=O)Cc1ccc2ccccc2c1 10109418 ZBUFQTSPLGTCSS-UHFFFAOYSA-N 292.363 3.954 30 40 CHEB COc1ccc(OC)c(/N=C2\CC(=O)CC(C)(C)C2)c1 100330691 ODVYSRXFSRBPGZ-GZTJUZNOSA-N 275.348 3.556 30 40 CHEB C=CCOc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1 58652028 DPPIPMYWHIHPHK-LDADJPATSA-N 292.342 3.574 30 40 CHEB O=[N+]([O-])[C@@H]1CCCC/C1=N/c1cccc(Cl)c1 104194007 QAMKGOKFLRZGTL-POKNLVKOSA-N 252.701 3.632 30 40 CHEB CCC[C@@]1(C(=O)OCC)O[C@H]1c1ccc(OC(C)C)cc1 4025061 WMIGJGUVDFCQOU-DOTOQJQBSA-N 292.375 3.647 30 40 CHEB biogenic Cc1sc2ncnc(N/N=C/c3ccccc3)c2c1C 4680393 MLUQHKPSGRJTIM-QGMBQPNBSA-N 282.372 3.754 30 40 CHEB Cc1ccc(C#N)c(SCc2ccc(F)cc2)n1 19957050 YNLOWMCSTXOQIO-UHFFFAOYSA-N 258.321 3.693 30 40 CHEB CCOc1ccc(/C=N/Nc2nc3ccccc3o2)cc1 8323937 AHWZHRXNYGWLKG-GZTJUZNOSA-N 281.315 3.673 30 40 CHEB O=C1/C(=C/c2ccnc3ccccc23)Oc2cc(O)ccc21 8792479 OEDNZAYZPQLHRI-MFOYZWKCSA-N 289.290 3.557 30 40 CHEB biogenic C=CCN1C(=O)C(C)=C(C)[C@H]1c1c[nH]c2ccccc12 9095116 ZRXQXSNQPFNOKW-INIZCTEOSA-N 266.344 3.574 30 40 CHEB C=CCc1cc2oc(-c3ccccc3)cc(=O)c2cc1O 75172827 FZNDGLHNTNGOIS-UHFFFAOYSA-N 278.307 3.894 30 40 CHEB biogenic COC(=O)Nc1cccc(NCC(C)(C)CCC#N)c1 89761654 HPGUBRUKZXGJQG-UHFFFAOYSA-N 275.352 3.607 30 40 CHEB CCCCC/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 17158836 KTYJXSWYTPRVIA-UVTDQMKNSA-N 294.311 3.871 30 40 CHEB C=CC[C@@](C)(NCCc1ccccc1)c1ccco1 19455562 IJYXMFGUZDROSD-QGZVFWFLSA-N 255.361 3.903 30 40 CHEB COc1cc(C(=O)/C=C/c2cccc(Cl)c2)ccc1O 8322722 BXUZIOGKWBZCGZ-FNORWQNLSA-N 288.730 3.950 30 40 CHEB N#Cc1ccc(NCc2cc(Cl)ccc2O)cc1 19951298 KQPXLGTUFGSOIQ-UHFFFAOYSA-N 258.708 3.529 30 40 CHEB N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1N1CCCCC1 96346427 HKPXMLRTCAABJT-CABCVRRESA-N 293.370 3.808 30 40 CHEB CC(C)c1ccccc1NC(=O)c1cccc(C#N)c1 5672846 ADHNNHNSOCLXNB-UHFFFAOYSA-N 264.328 3.934 30 40 CHEB CCc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 575548 KQOIITAYXUUGKZ-HMMYKYKNSA-N 294.398 3.836 30 40 CHEB Cc1ccc2cc(/N=C/c3ccc(O)cc3)ccc2n1 4135344 XSVXKLHDYPMDEX-WOJGMQOQSA-N 262.312 3.999 30 40 CHEB CCOc1ccc(/C=N\N=C\c2ccc(OCC)cc2)cc1 5159611 WKZGXABQISQTKD-LRVMPXQBSA-N 296.370 3.937 30 40 CHEB C=CCOc1ccc(CNCCc2ccccc2)cc1 6312987 CELNQHVJUXVBBW-UHFFFAOYSA-N 267.372 3.584 30 40 CHEB COc1cc(/C=C/C(=O)c2ccccc2OC)cc(OC)c1 72127759 ORFOQEQVYUWQBQ-CMDGGOBGSA-N 298.338 3.609 30 40 CHEB Cc1cc(/C=N/c2ccc(O)cc2)c(C)n1-c1ccccn1 100371259 VVBAEDQOHLDADN-UDWIEESQSA-N 291.354 3.945 30 40 CHEB Cc1ccc(CN(CCC#N)Cc2cccnc2)cc1C 159059856 PJBMZXZPJNVSSR-UHFFFAOYSA-N 279.387 3.614 30 40 CHEB Cc1nc2cc(/N=C/c3ccccc3[N+](=O)[O-])ccc2n1C 255202 WSEXQAWOLIZUGH-LICLKQGHSA-N 294.314 3.541 30 40 CHEB N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1 3506328 LIWRJJIPQLEUEK-UHFFFAOYSA-N 274.663 3.912 30 40 CHEB CCCC[C@@H](CC)[C@@H]1CC(=O)C=C(C)[C@@H]1C(=O)OCC 3881994 VOMWEKBBFUHRJE-KBMXLJTQSA-N 280.408 3.917 30 40 CHEB Cn1cccc1-c1n[nH]c(SCc2ccccc2)c1C#N 9156744 IGOJNSVKVHPQHS-UHFFFAOYSA-N 294.383 3.579 30 40 CHEB COCCCC/C(=N/O)c1ccc(C(F)(F)F)cc1 22007134 UDCRPPVSQRFBKJ-ATVHPVEESA-N 275.270 3.700 30 40 CHEB CCCCCC[C@@](C)(O)C#Cc1cc(F)ccc1OC 95633667 XVMKGJKKBAVSES-QGZVFWFLSA-N 278.367 3.907 30 40 CHEB C[C@H](NCC#N)c1ccc(NC(=O)Nc2ccccc2)cc1 95984453 VLUURUFJXSEKMG-ZDUSSCGKSA-N 294.358 3.505 30 40 CHEB CCCCCCCNC(=O)c1ccc([N+](=O)[O-])c(C)c1 97960069 ZHIZWCFEUPMZME-UHFFFAOYSA-N 278.352 3.603 30 40 CHEB FC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 103529226 AWQSRASHARXGAH-UHFFFAOYSA-N 282.052 3.515 30 40 CHEB CC1=NC2=C(B3OC(C)(C)C(C)(C)O3)CC(Cl)=CC2=C1 299803653 KZCDVQXSKRWJKQ-UHFFFAOYSA-N 291.587 3.799 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccc(SC)c1 620302324 YSGWVYLZJHLKOA-OKILXGFUSA-N 273.401 3.732 30 40 CHEB C=CCCC(=O)NCc1cc(-c2ccoc2)cs1 1775970042 YEMMHXXTSJXCAA-UHFFFAOYSA-N 261.346 3.591 30 40 CHEB CC(C)(C)C(=O)C1=C(C(C)(C)C)OC2(CCCC2)OC1=O 715609 KFKGBHGBSHWRQG-UHFFFAOYSA-N 294.391 3.746 30 40 CHEB COc1cc(C)ccc1C(=O)/C=C/c1ccc(C(=O)O)cc1 13272955 VQFDADVGUVRVFH-UXBLZVDNSA-N 296.322 3.598 30 40 CHEB CCN(CC)c1ccc(/C=N/Nc2ccc(C)cc2)c(O)c1 4867027 ZJZFJLJEUYVXQM-CPNJWEJPSA-N 297.402 3.993 30 40 CHEB Cc1ccc(C)c(/N=C\c2cccc([N+](=O)[O-])c2O)c1 409064597 HURMBUORMJOBHR-SXGWCWSVSA-N 270.288 3.668 30 40 CHEB O=C(O)c1ccc(/C=C2/CCc3ccccc3C2=O)cc1 33741918 ZAGOZLOKZDYDOG-PTNGSMBKSA-N 278.307 3.597 30 40 CHEB Cc1ccc(CC(=O)Nc2ccc(CC#N)cc2)c(C)c1 225855970 UZIJDUUPWCPJIJ-UHFFFAOYSA-N 278.355 3.551 30 40 CHEB C[C@@]12CC[C@@H]3[C@H](C=CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O 257346322 YEWSFUFGMDJFFG-LLLOQXOTSA-N 284.399 3.863 30 40 CHEB C=CCc1cc(C(=O)NC2CCCCCC2)ccc1OC 14400797 UQUNBYGPDOEUBQ-UHFFFAOYSA-N 287.403 3.876 30 40 CHEB CC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)c1cccc(C)c1 16779855 ICRXSQNXXFERKE-KNTRCKAVSA-N 297.354 3.619 30 40 CHEB C[C@H](CN(C)C)C(=O)/C=C\c1c(Cl)cccc1Cl 17175243 SNAZOQWTRMLCHO-GQYWMQPJSA-N 286.202 3.773 30 40 CHEB COc1ccc(/C(O)=C/C=N/c2ccc(O)cc2)cc1 106051006 BNDBEQBUCWHGMF-VRNBXGKJSA-N 269.300 3.702 30 40 CHEB CC(C)(C)c1csc(NC(=O)c2ccc(C#N)cc2)n1 3210620 RMJZYXJQLLDEBQ-UHFFFAOYSA-N 285.372 3.565 30 40 CHEB Cc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1C 505536 DTGSSNYIAMNVDF-MHWRWJLKSA-N 254.289 3.962 30 40 CHEB CN(/C=C/C(=O)/C=C/N(C)c1ccccc1)c1ccccc1 3150332 NUVAMSHMRMOLFM-WXUKJITCSA-N 292.382 3.856 30 40 CHEB COc1ccc2cc(C3=CC(=O)CCC3)ccc2c1 1747993 UCPAGVLGPBDXKG-UHFFFAOYSA-N 252.313 3.985 30 40 CHEB CCOc1ccccc1/C=C/C(=O)c1cccc(OC)c1 57437940 SJTNFXFODXMWOT-VAWYXSNFSA-N 282.339 3.990 30 40 CHEB CCOc1cc(/C=C/C(=O)c2cccc(F)c2)ccc1O 28495499 RNWJFOMPRWTESU-SOFGYWHQSA-N 286.302 3.826 30 40 CHEB Cc1cc(C(=O)Nc2cccc(C#N)c2)c2ccccc2n1 2653598 RCVRVLXWFCXSFI-UHFFFAOYSA-N 287.322 3.667 30 40 CHEB C[C@H](O)c1cccc(N/C=C/C(=O)c2ccccc2)c1 409066936 HZAGNEVGELCBIY-NHAQELONSA-N 267.328 3.548 30 40 CHEB N#Cc1ccc(NC(=O)c2cc3c(F)cccc3s2)nc1 65609373 VFSNTNVRWMAZNA-UHFFFAOYSA-N 297.314 3.559 30 40 CHEB CC1=NN=C(Nc2ccccc2)/C1=N\Nc1ccc(C)cc1 5570857 QBZLKPXSFXOOQD-UHFFFAOYSA-N 291.358 3.663 30 40 CHEB N#CCSc1nnc(-c2ccco2)n1C1CCCCC1 5866808 OWZJMMIXIKFJMO-UHFFFAOYSA-N 288.376 3.659 30 40 CHEB CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(Cl)n1 26439147 ITVKCLCDJFABAT-UHFFFAOYSA-N 262.662 3.923 30 40 CHEB Cc1coc(C)c1C(=O)/C=C/c1ccccc1[N+](=O)[O-] 226783948 JSVWHGAUWUPLER-BQYQJAHWSA-N 271.272 3.701 30 40 CHEB CCc1csc(N[C@@H](C)c2ccc(C#N)cc2)n1 61894461 XVBXAULZZZSIRJ-JTQLQIEISA-N 257.362 3.750 30 40 CHEB C=CCSc1nnc(-c2ccccc2Cl)o1 59188507 KSRCZDWXFWGGDO-UHFFFAOYSA-N 252.726 3.668 30 40 CHEB CC1=C/C(=N\OC(=O)c2cccc(C)c2)C(C(C)C)=CC1=O 6216845 VSIXJXUXHGFQBK-KNTRCKAVSA-N 297.354 3.619 30 40 CHEB COc1ccc(/C=C2\Cc3ccccc3C2=O)cc1OC 84756 FJGZVPFZRZDBNC-NTEUORMPSA-N 280.323 3.526 30 40 CHEB C=CCO[C@@H](C)C(=O)N[C@H](CCC)c1ccc(F)cc1F 79102280 QCTMVCOXTNQULM-XHDPSFHLSA-N 297.345 3.513 30 40 CHEB N#Cc1nc(C(F)(F)F)ccc1-c1ccc(F)cc1 47206360 PIUBCJVOXOIZCI-UHFFFAOYSA-N 266.197 3.778 30 40 CHEB N#CCCn1c2ccc(OCCC=N)cc2c2ccncc21 68605539 IWPUBPODUUXRDO-UHFFFAOYSA-N 292.342 3.522 30 40 CHEB C=CCc1ccccc1OCc1nc2ccccc2n1C 6753151 FAVUKJYFFINJFI-UHFFFAOYSA-N 278.355 3.881 30 40 CHEB Cc1cc(/C=C/C(=O)c2ccc(O)cc2)cc(C)c1O 16405699 XRIGJTYZFQSPFC-FPYGCLRLSA-N 268.312 3.611 30 40 CHEB O=C(/C=C/c1ccc(F)c(F)c1)c1cccc(O)c1 8322413 JZTHGMXTYYBKAB-FNORWQNLSA-N 260.239 3.567 30 40 CHEB CCn1c(C)cc(/C=N/c2ccc(C#N)cc2)c1C 409106818 PLKXGDMOELARSD-WOJGMQOQSA-N 251.333 3.747 30 40 CHEB C/C=C/C(=O)c1ccc(Br)cc1Cl 306718890 WVTIQTPYIPHCTG-NSCUHMNNSA-N 259.530 3.861 30 40 CHEB N#Cc1ccc2[nH]cc(-c3cnc4ccccc4n3)c2c1 77024312 ZBTAOLMQXGJCCK-UHFFFAOYSA-N 270.295 3.650 30 40 CHEB N=C1S/C(=C\c2cccs2)C(=O)[C@H]1c1nccs1 136067367 GXLMVTKKDXOELS-LQSIPYTESA-N 292.410 3.622 30 40 CHEB C=CC[N+]1(CC=C)CCC(c2ccccc2OC)CC1 45221416 HRIDAPFKAKGIAE-UHFFFAOYSA-N 272.412 3.761 30 40 CHEB Brc1ccc(C=Nc2ccccn2)cc1 254905143 HOLYWUDKEDAGBK-UHFFFAOYSA-N 261.122 3.595 30 40 CHEB CCCCCC[C@](C)(O)C#Cc1cc(F)ccc1OC 95633666 XVMKGJKKBAVSES-KRWDZBQOSA-N 278.367 3.907 30 40 CHEB Cc1ccc(/C=C2/COc3ccccc3C2=O)cc1 13763599 WBNQZJCOQHDUHB-UVTDQMKNSA-N 250.297 3.654 30 40 CHEB C/C=C/C(=O)c1cccc(OC(F)(F)C(F)F)c1 575242638 BJJYSOQSEDFYIK-DUXPYHPUSA-N 262.202 3.682 30 40 CHEB CCC(=O)Nc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1 100384280 SFGFBGYTFNNOCJ-GZTJUZNOSA-N 297.314 3.694 30 40 CHEB COc1ccc([N+](=O)[O-])cc1/N=C/c1sccc1C 55638 KYAJECFHKXAOPF-RIYZIHGNSA-N 276.317 3.724 30 40 CHEB CCCCOc1cc(Br)c(C#N)cc1OC 2764728 QKWOUZUZHVYDNL-UHFFFAOYSA-N 284.153 3.508 30 40 CHEB CSc1nc(-c2ccc(Cl)cc2)ccc1C#N 3128242 UKKIZCIQVYDCAR-UHFFFAOYSA-N 260.749 3.996 30 40 CHEB Cc1ccc(CO/N=C/Nc2ncnc3sccc23)cc1 4013860 ZGGNRHXZYRGXSA-UHFFFAOYSA-N 298.371 3.572 30 40 CHEB C#CCOc1ccc(-c2nc3ccccc3s2)cc1OC 4475554 WTPUWBVZOLAUEE-UHFFFAOYSA-N 295.363 3.984 30 40 CHEB CCc1ccccc1Nc1nnc(S[C@H](C)C#N)s1 8710885 WBBSJMNMTGPORZ-SECBINFHSA-N 290.417 3.848 30 40 CHEB Cc1ccc(C)c(CC(=O)Nc2ccc(CC#N)cc2)c1 22521563 CFCXBMPVRBWYIF-UHFFFAOYSA-N 278.355 3.551 30 40 CHEB Cc1c(Cl)cc(-c2ccc(/C=N/O)o2)cc1[N+](=O)[O-] 26508648 FQUFNBGYENUADR-MKMNVTDBSA-N 280.667 3.625 30 40 CHEB N#Cc1cc(N)ccc1Sc1nc2ccccc2s1 41021660 NROVBGGLJJFVOO-UHFFFAOYSA-N 283.381 3.901 30 40 CHEB C=C(Br)Cc1cc(Cl)ccc1OC 43209528 OVLNNACRNDUQCL-UHFFFAOYSA-N 261.546 3.800 30 40 CHEB CC1CCC(Nc2snc(Cl)c2C#N)CC1 47405235 VCDJGKMLPDUERK-UHFFFAOYSA-N 255.774 3.659 30 40 CHEB C=CCSCC(=O)Nc1ccc(-c2ccccc2)cn1 48747285 DHEXUQTYYKTYFD-UHFFFAOYSA-N 284.384 3.606 30 40 CHEB CC[C@](C)(O)C#Cc1ccc(-c2ccccc2)cc1 95632807 IDHMIECTTXOJGG-SFHVURJKSA-N 250.341 3.866 30 40 CHEB C#CCCCCCOC(=O)c1ccc2ncccc2c1 95997375 YLECZLARNSWYHR-UHFFFAOYSA-N 267.328 3.585 30 40 CHEB N#Cc1ccc(NC(=O)CCC2CCCCC2)cc1 6526649 OYARADFVIPRLBK-UHFFFAOYSA-N 256.349 3.857 30 40 CHEB Cc1ccccc1/C=C/C(=O)c1cccc([N+](=O)[O-])c1 6868294 QSAZXKPKNZHLPJ-MDZDMXLPSA-N 267.284 3.799 30 40 CHEB Cc1ccccc1CO/N=C\c1cccn1-c1nccs1 8857205 MUEQNAVKWQZQEI-WQRHYEAKSA-N 297.383 3.793 30 40 CHEB C/C(=N\Nc1cccc2cccnc12)c1ccccc1O 13122657 CMMMSEIGVZJLMS-XDHOZWIPSA-N 277.327 3.777 30 40 CHEB Clc1nc2ccccc2nc1N/N=C/c1ccccc1 15225176 KOJDYXJTBAGOFE-LICLKQGHSA-N 282.734 3.729 30 40 CHEB N#Cc1cc(Cl)c(Cl)c(OC(F)(F)F)c1 98210928 FADLYMJUOGDQJL-UHFFFAOYSA-N 256.010 3.764 30 40 CHEB N#CC[C@@H]1C[C@@H]2[C@@H]3C[C@H](CC#N)[C@H]4[C@H]5C=C[C@@H]6C5C([C@H]2[C@H]16)[C@H]34 104291359 OGHCMZRVEOKIBU-SYQYDFEESA-N 290.410 3.626 30 40 CHEB CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=N\O)cc21 113814830 VMMGMFCMOVUBIL-PXNMLYILSA-N 264.756 3.780 30 40 CHEB C=C(C)[C@@H]1CC=C(C)C(=NNC(=O)c2ccccc2)C1 112553 YWFCZXRNYVBTRY-OAHLLOKOSA-N 268.360 3.705 30 40 CHEB N#Cc1cccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 5699352 ZKIKSRJFEJKFLV-UHFFFAOYSA-N 290.244 3.829 30 40 CHEB C[C@@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1cccs1 7981060 WZNPPQVLWAIWAQ-SECBINFHSA-N 273.317 3.701 30 40 CHEB N#CCc1ccc(N2CCC(O)=C3CCCC[C@@H]32)cc1 100018666 YGYPQKZAWAUTIU-INIZCTEOSA-N 268.360 3.717 30 40 CHEB N#CCC[C@H](C#N)COc1cnc2ccc(Cl)cc2c1 284055118 SQJKUTFYRRMPPW-LLVKDONJSA-N 285.734 3.711 30 40 CHEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)N1CCc3ccccc3C1)C2 2095263 IHEQNYJMYBZQDG-YLJYHZDGSA-N 295.426 3.954 30 40 CHEB CC(C)c1ccc(C(=O)Nc2cccc(C#N)c2)cc1 3432711 JEQQGLDDKPEXKT-UHFFFAOYSA-N 264.328 3.934 30 40 CHEB Cc1ccc(/C=N/Nc2nc3ccccc3s2)o1 3909661 LTXDTWKNTWLFTN-RIYZIHGNSA-N 257.318 3.644 30 40 CHEB N#C[C@@H](C(=O)/C=C/c1ccccc1)/C(O)=N/C1CCCCC1 82076733 UKDZCYXUPSKIJE-PCUGXKRQSA-N 296.370 3.698 30 40 CHEB C[C@@H](NC(=O)c1ccc(C#N)cc1)c1ccccc1Cl 17908022 ZNRCQKFDHRTPCE-LLVKDONJSA-N 284.746 3.703 30 40 CHEB COc1cccc(/C=C/C(=O)c2cccc(C)c2)c1 71793416 OXDAJWCEORAZDQ-MDZDMXLPSA-N 252.313 3.900 30 40 CHEB CC(C)(C)OC(=O)N1CCC(C2CCC(C#N)CC2)CC1 72482135 QOCOQICNCWFZCK-UHFFFAOYSA-N 292.423 3.963 30 40 CHEB COc1ccc(Cl)cc1-c1csc(CC#N)n1 495653 VFLIWVRCKJFOBT-UHFFFAOYSA-N 264.737 3.538 30 40 CHEB Cc1ccc(C(=O)/C=C\Nc2ccccc2C(=O)O)cc1 16291726 VJJNXNVWNAZLNU-KHPPLWFESA-N 281.311 3.502 30 40 CHEB Clc1ccc2c(N/N=C/c3ccco3)ccnc2c1 5331433 MVLHZXLSZSBFEE-RQZCQDPDSA-N 271.707 3.927 30 40 CHEB CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)C/C2=N\Nc1ccccc1 5592193 IQOTWUCLAKEYNN-YVPLBCMISA-N 286.375 3.756 30 40 CHEB CC[C@@H]1S/C(=N\c2ccc(Cl)cc2Cl)NC1=O 8337248 BVUSERZPZOAIFO-VIFPVBQESA-N 289.187 3.623 30 40 CHEB Cc1noc2c1[C@@H](c1ccccc1)C1=C(CCCC1=O)N2 13719800 INAYZKGIHICFGG-OAHLLOKOSA-N 280.327 3.548 30 40 CHEB N#Cc1c(-c2ccccc2)cc(-c2ccc(F)cc2)[nH]c1=O 16977770 ZUTRSZJGNHCVSA-UHFFFAOYSA-N 290.297 3.720 30 40 CHEB CC1CCC(C)(NCc2cc(C#N)ccc2F)CC1 84689244 DTRVCHJEUTZFJC-UHFFFAOYSA-N 260.356 3.756 30 40 CHEB C/C(=N\Nc1ccc(Cl)cc1)c1ccccc1O 105455470 HHNWGNXMBYUVJX-MHWRWJLKSA-N 260.724 3.882 30 40 CHEB CC[C@H](C)n1nc(Cc2ccccc2Cl)c(C#N)c1N 225833004 VJNSRWPNESNESC-JTQLQIEISA-N 288.782 3.552 30 40 CHEB Cc1ccc(C(=O)O)cc1/N=C\c1ccc(N2CCCC2)o1 408853031 KQFKVAQTLHDMQK-WQRHYEAKSA-N 298.342 3.637 30 40 CHEB CSc1c(B2OC(C)(C)C(C)(C)O2)ccc(C)c1Cl 642814611 MOGJTGLLKFNTDJ-UHFFFAOYSA-N 298.644 3.670 30 40 CHEB CC1(C)CCC[C@]2(O[C@H]2c2ccc(Cl)cc2)C1=O 546474 RZJRQXASOLXLIZ-SWLSCSKDSA-N 264.752 3.929 30 40 CHEB CCCCCCCSc1nc2ccccc2c(=O)[nH]1 2270826 WRERCAVJLPZPRT-UHFFFAOYSA-N 276.405 3.986 30 40 CHEB N#Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 2648913 BOSGNVYBIRVSNW-UHFFFAOYSA-N 290.244 3.829 30 40 CHEB Cc1cccc(Nc2nc(C)c([N+](=O)[O-])c(C)c2C#N)c1 4713622 SURIOSTVZCCRMS-UHFFFAOYSA-N 282.303 3.530 30 40 CHEB Clc1ccc(/C=N/Nc2ccccn2)c(Cl)c1 13004952 SOPAGLVQXXLAHS-LZYBPNLTSA-N 266.131 3.834 30 40 CHEB Cc1noc2c1[C@@H](c1ccccc1F)C1=C(CCCC1=O)N2 13721592 FQUHTHHGYGNTJO-OAHLLOKOSA-N 298.317 3.687 30 40 CHEB Cc1cc(Cl)ccc1Nc1ccc(N)cc1C#N 20135124 GPDSELJNZVCICK-UHFFFAOYSA-N 257.724 3.846 30 40 CHEB Cc1nc(N)c(C#N)c(-c2cccnc2)c1-c1ccccc1 20330842 OPGKBZZVKDQNPA-UHFFFAOYSA-N 286.338 3.573 30 40 CHEB COc1cccc(N/C(C)=C/C(=O)c2ccccc2)c1 32100272 BQZTXNNCRKFPCH-ACCUITESSA-N 267.328 3.894 30 40 CHEB Cc1ccccc1[C@H](C#N)C(=O)CCc1ccccc1 37344242 OMPAPUTUDHNMRD-KRWDZBQOSA-N 263.340 3.804 30 40 CHEB in-vitro N#Cc1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1 71761000 JGUPSHSOCVWFIZ-UHFFFAOYSA-N 289.310 3.645 30 40 CHEB COc1ccc(OC)c(/C=C/C(=O)c2ccccc2C)c1 71977130 WKJZQRLMIUJFJI-CSKARUKUSA-N 282.339 3.908 30 40 CHEB Cc1ccc(NC(=O)O/N=C(\Cl)C(C)C)cc1 95678053 WZRLBBCCFXBRDY-PTNGSMBKSA-N 254.717 3.752 30 40 CHEB O=C(O)c1ccc(N/C=C2/Sc3ccccc3C2=O)cc1 100445150 GVVPBDFQFXEAKU-NTEUORMPSA-N 297.335 3.627 30 40 CHEB Cc1ccc(/N=C2/OC(=O)C[C@@H]2Nc2ccc(C)cc2)cc1 101181894 APZJIGWCXUVKOH-RJCBAWPRSA-N 294.354 3.761 30 40 CHEB CCCCCCCNCc1cnc(SCC)nc1 103595996 PSNFVTDKMQZNNU-UHFFFAOYSA-N 267.442 3.649 30 40 CHEB CC[C@H](C)n1nc(Cc2ccc(Cl)cc2)c(C#N)c1N 225833051 DMTNBOXSLYDEPM-JTQLQIEISA-N 288.782 3.552 30 40 CHEB C[C@@H]1CCC/C(=C/Nc2ccc(F)c(F)c2)C1=O 409179309 QODGIKJCSUFGAU-URLRMUCDSA-N 251.276 3.650 30 40 CHEB N#Cc1cncc(Oc2c(C(=O)O)ccc3ccccc23)c1 685937313 GQQKJIXEMIJAQD-UHFFFAOYSA-N 290.278 3.597 30 40 CHEB Cc1c(C#N)c2ccccc2n1CCOc1ccccc1 555453 WTGUPAFNHMXSRM-UHFFFAOYSA-N 276.339 3.900 30 40 CHEB Cc1cc(/C=N\c2ccc([N+](=O)[O-])cc2)cc(C)c1O 106087162 HALUDDSRKYQDEU-SXGWCWSVSA-N 270.288 3.668 30 40 CHEB Cc1cccc(C)c1NC(=S)N/N=C1/C[C@@H]2CC=C[C@H]12 13144007 FCGGAAUHJYVYHQ-VJXYMYKGSA-N 285.416 3.542 30 40 CHEB C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1 5257158 HONRMHJBJQRDGO-VAWYXSNFSA-N 267.284 3.881 30 40 CHEB CC(C)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 4696470 JQRNSQFSSLKKNZ-UHFFFAOYSA-N 292.334 3.936 30 40 CHEB CCCCNc1oc(/C=C/c2cccs2)nc1C#N 7261764 XEQSXDZMLKIDBD-VOTSOKGWSA-N 273.361 3.990 30 40 CHEB C(=N/Cc1ccc2c(c1)OCO2)\c1ccc2[nH]ccc2c1 19894268 BLJSVFYVYVBYFP-GIJQJNRQSA-N 278.311 3.516 30 40 CHEB COC(=O)c1ccc(/C=C2/CCc3ccccc3C2=O)cc1 16194146 FHICXGSYUQUFCN-VBKFSLOCSA-N 292.334 3.686 30 40 CHEB N#Cc1ccc([C@H]2C=C(c3cccs3)NC(S)=N2)cc1 28466599 IONVIAQBPHPJTO-GFCCVEGCSA-N 297.408 3.591 30 40 CHEB CCc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 32126550 DKIFXPGIXVDFGH-WEVVVXLNSA-N 280.323 3.874 30 40 CHEB C=C(C)CS[C@H](C)C(=O)Nc1ccc(C(C)=O)cc1 96448037 UUMJCMBJOLCXMS-GFCCVEGCSA-N 277.389 3.526 30 40 CHEB O=C(/C=C/Sc1ncccn1)c1ccc(Cl)cc1 2380082 MHIKMNXSHZWULH-RMKNXTFCSA-N 276.748 3.619 30 40 CHEB CCOc1ccc(N/C=C2/CCC[C@@H](C)C2=O)cc1 3639273 KTFLXIKJNXGNBE-NPRUJURCSA-N 259.349 3.770 30 40 CHEB C#CC1(NC(=S)Nc2ccc(C)cc2)CCCCC1 5553162 NKNKDDLJCQZOLF-UHFFFAOYSA-N 272.417 3.618 30 40 CHEB C=C(C)c1nc(C#N)c(N/N=C/c2ccccc2Cl)o1 27562336 UTJJOEPANGDBPM-CAOOACKPSA-N 286.722 3.679 30 40 CHEB C[C@H]1c2ccsc2CCN1c1nc2c(cc1C#N)CCC2 42248409 LQXRTELPYLXTRS-NSHDSACASA-N 295.411 3.627 30 40 CHEB N#C[C@@H](C(=O)CCCc1ccc(Cl)cc1)c1ccccn1 49458368 CFFZXQJQIHRGSA-OAHLLOKOSA-N 298.773 3.934 30 40 CHEB C=CCOC(=O)c1ccc(OCc2ccccc2)c(OC)c1 58800938 OKRRKXWSLJOWHN-UHFFFAOYSA-N 298.338 3.617 30 40 CHEB Cc1c(Cl)cc(Cl)cc1B1OC(C)(C)C(C)(C)O1 687770854 WRMULRQCBVZGRJ-UHFFFAOYSA-N 286.995 3.601 30 40 CHEB CCN/C=C(\C(=O)c1ccccc1)c1ccccc1 4262701 MXJCCIQWCIXDJL-SSZFMOIBSA-N 251.329 3.520 30 40 CHEB O=C(/C=C/N1CCCCC1)c1ccc(Br)cc1 2883515 LXRXSABOVXHRIN-DHZHZOJOSA-N 294.192 3.631 30 40 CHEB O=C1C=C[C@@H]2C(=C1)Oc1cc(O)ccc1[C@@H]2c1ccccc1 104972758 FXSRPTAPRMNVJN-DNVCBOLYSA-N 290.318 3.556 30 40 CHEB Cc1ccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)cc1 4920283 SFMGBLCPFFPQKI-RQZCQDPDSA-N 288.734 3.793 30 40 CHEB CC(=O)c1cccc(/N=C/c2cc(C)n(C)c2C)c1 408787990 BVIQHWLOAMJBCB-LICLKQGHSA-N 254.333 3.595 30 40 CHEB C#CCOc1ccc(CNc2ccccc2C)cc1 409113673 FMEBUXUMZJEYPV-UHFFFAOYSA-N 251.329 3.619 30 40 CHEB C[C@H](C#N)CNC(=O)Nc1cccc(-c2ccsc2)c1 95410886 BBSXBXSELNKIPQ-LLVKDONJSA-N 285.372 3.696 30 40 CHEB Cc1ccc(C)c(C2=C/C(=N/Nc3ccccc3)C(=O)O2)c1 15219684 KNOPGHMSDUUYBC-SILNSSARSA-N 292.338 3.669 30 40 CHEB COc1ccccc1/C=C/C(=O)/C=C/c1ccccc1O 1653723 RNDFIDUOVAGOQF-DCIPZJNNSA-N 280.323 3.697 30 40 CHEB C/C(O)=C1C(=N/C(=O)c2ccc(F)cc2)/C[C@H]2[C@@H]/1C2(C)C 101152771 JMQYLHIUIYAORC-RVAMUDQDSA-N 287.334 3.915 30 40 CHEB N#Cc1cccc(NC(=O)c2cnc(Cl)c(Cl)c2)c1 2662454 AOHPOSUTJVWKTG-UHFFFAOYSA-N 292.125 3.512 30 40 CHEB C[C@H]1CCC[C@@H](C)N1/N=C/c1c(F)cccc1F 3291249 QTOQJADUWOLWFL-QKXMDORBSA-N 252.308 3.562 30 40 CHEB Cc1ccc(C[C@H](C#N)Sc2nc(C)cs2)cc1 39976032 CJNSETWWTAGAPZ-CYBMUJFWSA-N 274.414 3.987 30 40 CHEB CC(C)(C)c1ccc(Nc2ccc(C#N)cn2)cc1 14204657 AOTPZSLRJHGUGH-UHFFFAOYSA-N 251.333 3.994 30 40 CHEB CCCCCCCCCCCCNC(=N)NC#N 68562434 ZCMMHGJSJPIDJD-UHFFFAOYSA-N 252.406 3.502 30 40 CHEB CC/C(C)=N\Nc1nc2ccc(SCCO)cc2s1 45946574 XSVDZHPWCFGOMI-DHDCSXOGSA-N 295.433 3.579 30 40 CHEB C=CCc1cc(C(=O)NCC2CCCCC2)ccc1OC 224127349 BZINBBWCVJAYTK-UHFFFAOYSA-N 287.403 3.734 30 40 CHEB CC[C@H](C)C[C@@](C)(O)C#Cc1cc(F)c(F)c(F)c1 95632728 OKAUKDCAAGHSOT-BONVTDFDSA-N 270.294 3.643 30 40 CHEB C[C@H](CN(C)C)C(=O)/C=C/c1c(Cl)cccc1Cl 1610077 SNAZOQWTRMLCHO-QROSGCPLSA-N 286.202 3.773 30 40 CHEB COc1cccc(CSc2nc(C)cc(C)c2C#N)c1 523496 RUROHOOTSUVIKT-UHFFFAOYSA-N 284.384 3.871 30 40 CHEB O=C1C=CC(=O)C(Sc2cccc3ccccc23)=C1 1667264 GFLKGDMBIGGMDF-UHFFFAOYSA-N 266.321 3.524 30 40 CHEB Cc1cccc(CCC(=O)c2ccc(C#N)cc2)c1C 2517428 YMRDLHAICUXQHN-UHFFFAOYSA-N 263.340 3.991 30 40 CHEB O=C(/C=C/c1ccc(O)cc1)c1ccc(Cl)cc1 4722938 JQKBSQAFXLEIII-XCVCLJGOSA-N 258.704 3.942 30 40 CHEB CN(C)/C=C/C(=O)c1cnc(-c2cccc(Cl)c2)s1 6176739 BBRPNJVXRXNSIN-VOTSOKGWSA-N 292.791 3.722 30 40 CHEB N#Cc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CC2)cc1 14908235 UCFHDXMJMMALRT-UHFFFAOYSA-N 296.757 3.882 30 40 CHEB CC(=O)CCc1ccc(Oc2ccc(C#N)cc2)cc1 15022161 LMGZYASSQMSMDP-UHFFFAOYSA-N 265.312 3.872 30 40 CHEB C(=N/c1nnc[nH]1)\c1c2ccccc2cc2ccccc12 18157165 BJMRXRMSJPSHIH-VCHYOVAHSA-N 272.311 3.862 30 40 CHEB C=C(C)CCc1cc(Br)ccc1OC 43209526 PSXBTGGBUPYWKZ-UHFFFAOYSA-N 255.155 3.966 30 40 CHEB C=CCC[C@H](C)Nc1ccc(F)c(NC(C)=O)c1 97375372 NBPLANZDNKBJED-JTQLQIEISA-N 250.317 3.551 30 40 CHEB CCO[C@H]1CN(C)/C(=N/c2cccc3ccccc23)S1 104303000 IMFIUNRDOYGMCP-KSPIOAOGSA-N 286.400 3.869 30 40 CHEB CC[C@@H](C)n1c(C#N)cc(N)c1Oc1cccc(OC)c1 225883829 DLNBINNGHPAYOE-LLVKDONJSA-N 285.347 3.714 30 40 CHEB COc1ccccc1-c1nc(C#N)c(N2CCCCCC2)o1 537079 WXNBFFNDVMNQLE-UHFFFAOYSA-N 297.358 3.602 30 40 CHEB C=C(Cc1ccccc1)[C@@H](C(=O)OC)c1ccccc1 2044715 IPLWRJDDWHHKQT-QGZVFWFLSA-N 266.340 3.742 30 40 CHEB Cc1cccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)c1 4927269 WTMXXUAWEUWFIT-RQZCQDPDSA-N 288.734 3.793 30 40 CHEB COc1cccc(/C=C/C(=O)c2ccccc2)c1OC 6898253 MGTKFVPIOWZSND-VAWYXSNFSA-N 268.312 3.600 30 40 CHEB CCN(Cc1ccccc1)Cc1ccccc1C#N 20307183 LBHSHPZYBNEUCD-UHFFFAOYSA-N 250.345 3.580 30 40 CHEB C/C(=C\C(=O)c1ccc(C)cc1)Nc1cc(C)ccn1 32100418 GMCZRXOMLSHWLC-SDNWHVSQSA-N 266.344 3.897 30 40 CHEB N#CCCCCOc1ccc(Br)cc1F 42220326 NSTZWBGZAIKPMZ-UHFFFAOYSA-N 272.117 3.661 30 40 CHEB N#Cc1ccc(-c2ccc(Cl)c(Cl)c2)nc1N 50871263 CWYCBKOLJJXHLI-UHFFFAOYSA-N 264.115 3.509 30 40 CHEB Cc1cc(=O)oc2cc(/C=N/c3ccccc3)ccc12 354960 IWXFBLGLMXAZJU-WOJGMQOQSA-N 263.296 3.852 30 40 CHEB C#C[C@@]1(O)CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 3830791 BFPYWIDHMRZLRN-JAZQRGJZSA-N 296.410 3.613 30 40 CHEB C=CCN(CC=C)C(=O)/C=C/c1ccc(Cl)cc1 4702920 GDOUIYNWSHFJPP-JXMROGBWSA-N 261.752 3.554 30 40 CHEB C=CCNCc1ccc(OCc2ccccc2)c(OCC)c1 8254619 QGSGJKZHULXHCM-UHFFFAOYSA-N 297.398 3.940 30 40 CHEB CCCCCCCCCC[C@@H]1C[C@H]2C[C@@H](O)O[C@H]2O1 8384598 JBVBWQPXSQZSQR-XUWVNRHRSA-N 270.413 3.987 30 40 CHEB Cc1cccc(C(=O)Nc2ccc(CC#N)cc2)c1C 15028880 FWNROTZKQMSLAH-UHFFFAOYSA-N 264.328 3.622 30 40 CHEB CC(C)C1=C/C(=N/c2ccc(N(C)C)cc2)C=CC1=O 17146938 MDQYHFIOIJWLJL-NBVRZTHBSA-N 268.360 3.546 30 40 CHEB CCN(CC)C(C)(C)C(=O)/C=C\c1ccc(C)cc1 17174662 JFSIYPAYJMPDDN-SEYXRHQNSA-N 259.393 3.698 30 40 CHEB C[C@@H]1CCCc2c1nc(N)c(C#N)c2-c1ccccc1 19095729 QEZKPMXRGSAPLE-LLVKDONJSA-N 263.344 3.642 30 40 CHEB N#CCc1ccc(NC(=O)c2cccc3ncccc23)cc1 21448545 KCWSRSJPCQEQPL-UHFFFAOYSA-N 287.322 3.553 30 40 CHEB C=CCOc1ccc(C(=O)Nc2cccc(COC)c2)cc1 29147088 DYRIFPLQMSYOLL-UHFFFAOYSA-N 297.354 3.650 30 40 CHEB C=CCN(CCc1ccccc1)Cc1cc(NCC)ccn1 89977929 SEOSCQYAGLSKLA-UHFFFAOYSA-N 295.430 3.744 30 40 CHEB CCCCCCCCCCCCN1C[C@@H](C(=O)O)CC1=O 95883149 ZNQTZHTYSHEJLH-HNNXBMFYSA-N 297.439 3.840 30 40 CHEB CCCCN(CCC#N)c1cccc(Br)c1 95915528 KXTATYJBOFMYMF-UHFFFAOYSA-N 281.197 3.969 30 40 CHEB C=CCNC(=O)/C(=C/c1ccccc1OC)c1ccccc1 98004340 JCYKAHFLZZIMAD-SAPNQHFASA-N 293.366 3.538 30 40 CHEB CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=C/Nc1ccccc1C(=O)O 100364429 HQZFNBAHDOKMNO-HHSLDDNTSA-N 299.370 3.706 30 40 CHEB CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N\Nc1ccc(Cl)nn1 229831966 BRJGSYJIEZZPME-PSVSFXRKSA-N 276.771 3.520 30 40 CHEB O=C(O)COc1ccc(/C=N\C2CCCCC2)cc1Cl 408852291 RVUSFWIKLCUJIH-MFOYZWKCSA-N 295.766 3.555 30 40 CHEB Cc1nc(C#N)c(NCc2ccc(-c3ccc(F)cc3)o2)o1 526052153 AKPUJRXXJWVQDL-UHFFFAOYSA-N 297.289 3.866 30 40 CHEB c1ccc(N=C(c2ccccn2)c2ccccn2)cc1 1585419 DWSFZZIQBIOPDI-UHFFFAOYSA-N 259.312 3.646 30 40 CHEB COC(=O)c1ccccc1N/C=C\C(=O)c1ccc(C)cc1 6627201 SPHQBBYVYZLQQP-QXMHVHEDSA-N 295.338 3.590 30 40 CHEB N#Cc1ccc(C(=O)O[C@H]2CCCc3ccccc32)cc1 12788057 OOZBVNBNPQVUSN-KRWDZBQOSA-N 277.323 3.793 30 40 CHEB N#Cc1ccc(CN[C@@H](Cc2ccccc2)C2CC2)c(F)c1 95421987 JXRWAKCZQVNKGP-IBGZPJMESA-N 294.373 3.808 30 40 CHEB C/C(=N\Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc(C)cc1 4519750 IQHVYEIAKHXYPW-LDADJPATSA-N 294.314 3.611 30 40 CHEB N#Cc1ccc(-c2cn3cc(Cl)ccc3n2)cc1 34213313 AHKKVQQCUJXUPP-UHFFFAOYSA-N 253.692 3.526 30 40 CHEB CC[C@@H](C)C[C@@](C)(O)C#Cc1cccc(Cl)c1 95631766 FVPPLEHOTLMUSG-DOMZBBRYSA-N 250.769 3.879 30 40 CHEB C[C@H](C#N)Sc1nn(-c2ccccc2)c(=S)s1 2639947 MYYGJTJFLVZXAD-MRVPVSSYSA-N 279.415 3.667 30 40 CHEB N#Cc1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1Cl 96179 JPRNTWAQXARPTL-RQZCQDPDSA-N 285.690 3.870 30 40 CHEB Cc1cccc2c1C(=O)/C(=C/c1ccccc1C(=O)O)C2 1647242 VPMFATBOCHEXEA-NTEUORMPSA-N 278.307 3.516 30 40 CHEB N#Cc1cccc(C(=O)CCc2cccc(F)c2)c1 2517323 USDFCGJFWAAGMP-UHFFFAOYSA-N 253.276 3.513 30 40 CHEB N#Cc1ccc(NC(=O)c2ccc(F)cc2)cc1Cl 5750368 STEAOIAKINKUEY-UHFFFAOYSA-N 274.682 3.603 30 40 CHEB N#CCCSc1nn(-c2ccccc2)c(=S)s1 6543626 MVQYPTSVWPOTOE-UHFFFAOYSA-N 279.415 3.669 30 40 CHEB CCCCCCc1ccc(C(=N\O)/C(C)=N/O)cc1 6655836 ALDDYHAKNAXZBH-LRXYHQOISA-N 262.353 3.838 30 40 CHEB N#Cc1ccc([C@H]2NCc3ccccc3-n3cccc32)cc1 20518337 RUXQESSVXBCZIT-LJQANCHMSA-N 285.350 3.542 30 40 CHEB Cc1nnc(SC2=Cc3[nH]c4ccccc4c3C2=O)s1 21005843 DDNAJSXJYMLUHJ-UHFFFAOYSA-N 299.380 3.657 30 40 CHEB N#Cc1c(Cl)nc2c(c1C(F)(F)F)CCCC2 26439153 ZZLVJLXUOWIJOO-UHFFFAOYSA-N 260.646 3.504 30 40 CHEB CC[C@H]1CN(C)c2ccccc2CN1CCC(C)(C)C#N 95446904 MHDZBRQKZYJZTQ-INIZCTEOSA-N 285.435 3.657 30 40 CHEB CC(C)COc1c(Cl)cc(Cl)cc1/C=N/O 409046698 LMJPNUJPNYNGQO-LHHJGKSTSA-N 262.136 3.836 30 40 CHEB C#CCOc1ccc(CNc2cccc(C)c2)cc1OC 409116068 TUGWYABRVDMWTC-UHFFFAOYSA-N 281.355 3.628 30 40 CHEB CSc1ccc(/C=N/Nc2nc(C)c(C)s2)cc1 4699985 MDXCVINGKXVNGM-RIYZIHGNSA-N 277.418 3.928 30 40 CHEB Cc1cc(-c2ccccc2)nc(N/N=C/c2ccccc2)n1 4932101 YOHYDILJABSZKI-CPNJWEJPSA-N 288.354 3.898 30 40 CHEB Cc1ccc(/C=C2\Cc3ccccc3C2=O)cc1[N+](=O)[O-] 7742148 PLALMTSFUUJZCM-RIYZIHGNSA-N 279.295 3.726 30 40 CHEB Cc1ccc(C(=O)/C=C/c2ccccc2OCC#N)cc1 16405547 CBIZVYPLNWMXNK-ZHACJKMWSA-N 277.323 3.794 30 40 CHEB CCO/C(C)=N\OC(=O)c1cc(Cl)ccc1Cl 17021618 XHETYNBKRFZTFL-AUWJEWJLSA-N 276.119 3.520 30 40 CHEB Cc1ccc(C)c(/N=C/c2cc3ccccc3[nH]c2=O)c1 17197322 VHEPREVWMAPBCR-YBFXNURJSA-N 276.339 3.896 30 40 CHEB CCC[C@H](C)NC(=O)Nc1ccc(Cl)c(C#N)c1 40104337 OJKUOWAYKAHREZ-VIFPVBQESA-N 265.744 3.522 30 40 CHEB CCCCCCCNC(=O)c1cc2cc(OC)ccc2[nH]1 98045692 KMMMAWBSOYNAOJ-UHFFFAOYSA-N 288.391 3.877 30 40 CHEB CCCCCCCCCCCCNCCOCCO 103005244 HAESTAVRTZTMBT-UHFFFAOYSA-N 273.461 3.506 30 40 CHEB OC1=C/C(=N\c2ncn[nH]2)C[C@@H](c2ccc(Cl)cc2)C1 104150589 GDRFAWIGPPWIBX-RTEFUZQYSA-N 288.738 3.550 30 40 CHEB O=C(c1ccc(F)cc1)C(F)(F)C(F)(F)C(F)(F)F 142029139 VAWWOPAVZGAKTI-UHFFFAOYSA-N 292.125 3.841 30 40 CHEB N#CCc1c[nH]c2cc(OCc3ccccc3)ccc12 2586046 HJHSSPILWGQJSG-UHFFFAOYSA-N 262.312 3.813 30 40 CHEB in-vitro C[C@H](CCc1ccccc1)/N=C/c1ccccc1O 57411838 VCYKLZPEKINGBD-QFGUUYLXSA-N 253.345 3.832 30 40 CHEB Cc1cc(C)cc(C(=O)[C@@H](C#N)/C(O)=N/C2CCCCC2)c1 58270005 DJKNVZDTUJFDCL-MRXNPFEDSA-N 298.386 3.915 30 40 CHEB CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=C\Nc1ccc(O)cc1 100367182 FRYPDLCTHZRSFU-URPBKQNGSA-N 271.360 3.713 30 40 CHEB Cc1cc(C)cc(CCC(=O)c2ccccc2C#N)c1 2517686 SFIAPBVXEPAHKO-UHFFFAOYSA-N 263.340 3.991 30 40 CHEB CC[C@@](C)(C#N)NC(=O)c1ccc(-c2ccsc2)nc1C 66645228 SRPVFUNBXCCJAQ-INIZCTEOSA-N 299.399 3.541 30 40 CHEB N#Cc1ccc(C(=O)N2CCC[C@@H]2c2ccccc2)cc1 9894997 OECRRFQZOUXUPL-QGZVFWFLSA-N 276.339 3.536 30 40 CHEB CCSC1=CC(=O)C[C@H](c2ccc3c(c2)OCO3)S1 26896849 ZQPYCFWKTTZPQI-CYBMUJFWSA-N 294.397 3.757 30 40 CHEB Cc1ccc(/C(=N\c2ccccc2)NC(=S)N(C)C)cc1 36293427 WDCYEFGSCOUZPK-UHFFFAOYSA-N 297.427 3.509 30 40 CHEB C=CCOC(=O)/C=C/c1ccc(-c2ccccc2)o1 226256088 DBMZCRPLPJTEIE-PKNBQFBNSA-N 254.285 3.689 30 40 CHEB C[C@]1(C(Cl)(Cl)Cl)C=C(O)C(=O)C(Cl)=C1 2028949 YJQLSFSYWYXFIM-SSDOTTSWSA-N 275.946 3.510 30 40 CHEB O=C(c1ccc(C(F)(F)F)c(F)c1)C(F)(F)F 228417334 RWWVCHRLHDTHRO-UHFFFAOYSA-N 260.108 3.590 30 40 CHEB O=[N+]([O-])c1cccc(/C=N/Nc2nc3ccccc3s2)c1 4480752 LGXZVSDMYLPCEX-OQLLNIDSSA-N 298.327 3.651 30 40 CHEB C/C(=N/N=C(\S)Nc1ccccc1)c1cccs1 11990342 YRGSGWYRBFTXOU-GDNBJRDFSA-N 275.402 3.870 30 40 CHEB Cc1cccc(N/C(S)=N/Cc2ccncc2)c1C 8687695 AJHHWVYYRJKSJW-UHFFFAOYSA-N 271.389 3.596 30 40 CHEB N#Cc1ccc(-c2cn3cc(Br)ccc3n2)cc1 105736917 ITBWVHDCJAFYOQ-UHFFFAOYSA-N 298.143 3.635 30 40 CHEB C=CCc1cc(/C=N/c2cccnc2)cc(OCC)c1O 59679461 KVHCZBUBIFACGX-YBFXNURJSA-N 282.343 3.665 30 40 CHEB O/N=C\c1ccc(OCc2ccc(F)cc2)c(Cl)c1 216811482 WDCWROLEYRAMIH-IUXPMGMMSA-N 279.698 3.866 30 40 CHEB Nc1cccc(C#Cc2cc(Cl)cc(Cl)c2)c1 95632930 ZTHBKJQXHLBGIQ-UHFFFAOYSA-N 262.139 3.975 30 40 CHEB C=C(C)CN(CC)c1cccc(Br)c1 95915521 WCANTTYUERFXRX-UHFFFAOYSA-N 254.171 3.852 30 40 CHEB C=C(C)CN(CC)C(=O)c1sccc1Br 40540317 BBFAWJBPGFFSQV-UHFFFAOYSA-N 288.210 3.549 30 40 CHEB O=C1/C(=C\c2ccccc2)CCC[C@H]1C(=O)C(F)(F)F 2833094 SGWBMTTZEOAUDY-UCQJPZFISA-N 282.261 3.571 30 40 CHEB C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NC1CCCCC1)C2 8236712 WJBNVWWBQVGXEV-GUYCJALGSA-N 261.409 3.818 30 40 CHEB Oc1ccccc1/C=N\N=C/C=C/c1ccccc1 8637424 BFTRWEAEANFJBK-YXOUXCASSA-N 250.301 3.510 30 40 CHEB Cc1sc2ncnc(OCc3ccccc3C#N)c2c1C 2661181 AFHNARRJRSOYNI-UHFFFAOYSA-N 295.367 3.759 30 40 CHEB COc1cccc(/C=N/c2cc(C)ccc2F)c1O 5288289 FETXSAFKAVDXOQ-RQZCQDPDSA-N 259.280 3.599 30 40 CHEB N#Cc1ccc(/C=C/C(=O)c2cc(F)ccc2F)cc1 7717580 GHJZZRYNHIDCLG-VMPITWQZSA-N 269.250 3.733 30 40 CHEB CC(=O)C1=CN(c2ccccc2)C(=O)C[C@@H]1c1ccccc1 4267715 BDYKEFSTQAJLHU-QGZVFWFLSA-N 291.350 3.680 30 40 CHEB biogenic CC(C)Cn1c(C#N)cc(N)c1Oc1ccc(F)cc1 225882705 IBNHQRKFIODGSX-UHFFFAOYSA-N 273.311 3.529 30 40 CHEB CCc1c(Br)cc(C#N)n1C1CCCC1 225305867 DIBMPRDKGMTPNV-UHFFFAOYSA-N 267.170 3.800 30 40 CHEB C[C@H]1CCCCN1c1ccc(-n2cccc2)cc1C#N 226280008 KKWVTKXDFKDSPP-AWEZNQCLSA-N 265.360 3.728 30 40 CHEB Cc1cc(Cl)ccc1C#CCO[C@H]1CCCCO1 95633443 IMBCTWYJYSLRHZ-HNNXBMFYSA-N 264.752 3.543 30 40 CHEB CC[N+](CC)(CC)CC(F)(F)C(F)(F)C(F)(F)F 72266199 QWGJABLFNOMUCB-UHFFFAOYSA-N 284.239 3.696 30 40 CHEB Cc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2C)cc1 296912 LSNCGKYQMXSBJE-MHWRWJLKSA-N 254.289 3.962 30 40 CHEB CS/C(=C\C(=O)c1ccco1)[C@H](C)C(=O)c1ccco1 344284 CGSPMRHKGSMVIM-ADVUTCEVSA-N 290.340 3.821 30 40 CHEB CCN(Cc1ccccc1)[C@@H]1CCC=CCC/C1=N\O 17971524 QQSLACWFEUZFGO-BCMLHIDESA-N 272.392 3.838 30 40 CHEB N#CC1(C(=O)N(Cc2ccccc2)Cc2ccccc2)CC1 205368357 QKCMFIBPMUKQEQ-UHFFFAOYSA-N 290.366 3.519 30 40 CHEB C#C[C@@H](CCCC)OC(=O)N[C@H](C)c1ccccc1 1613315 MDBQWBJLGLIFOH-HIFRSBDPSA-N 259.349 3.666 30 40 CHEB O=C1/C(=C/c2ccccc2)Sc2cc(O)ccc21 5553413 ACZMNPBZLRCLGZ-ZSOIEALJSA-N 254.310 3.722 30 40 CHEB Cc1ccccc1Nc1ccc([N+](=O)[O-])cc1C#N 8703019 HHYSAHHQICFGSN-UHFFFAOYSA-N 253.261 3.519 30 40 CHEB CN(C(=O)c1cccc(C#N)c1)[C@H]1CCCc2ccccc21 24772068 CPDRWEXLWOWKIF-SFHVURJKSA-N 290.366 3.708 30 40 CHEB Cc1ccc2c(c1)CCCN2CCOc1ccccc1C#N 58823029 JKYJMGYTYYITOF-UHFFFAOYSA-N 292.382 3.698 30 40 CHEB CN1/C(=C\C=C2C=CC(=O)C=C2)C(C)(C)c2ccccc21 207818346 JDSFIEKGBFHVTD-AQTBWJFISA-N 277.367 3.919 30 40 CHEB N#CCSc1nc2ccccc2c2nc3ccccc3n12 2970593 MAHFGXKBPMMRQT-UHFFFAOYSA-N 290.351 3.651 30 40 CHEB C=CCN(CC=C)C(=O)Nc1nc2ccccc2s1 6158416 HSPLAXSRNFXBGU-UHFFFAOYSA-N 273.361 3.502 30 40 CHEB C=CCNC(=S)Nc1c(Cl)ccc(C)c1Cl 6922740 FZNVNVYLAPLCPK-UHFFFAOYSA-N 275.204 3.774 30 40 CHEB CC(C)=C[C@@H]1[C@H](C(=O)Nc2ccc(C#N)cc2)C1(C)C 27151130 UOKKAUAYENYROU-HUUCEWRRSA-N 268.360 3.735 30 40 CHEB Cc1cccc2sc(NC(=O)c3cccc(C#N)c3)nc12 3524359 OZECQVSRWJWVKH-UHFFFAOYSA-N 293.351 3.729 30 40 CHEB C(=N/c1ccc2c(c1)OCO2)\c1ccc(N2CCCCC2)o1 408911571 NYDFRCJVRNFNOG-WOJGMQOQSA-N 298.342 3.749 30 40 CHEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/c1cccc(C)c1 408739727 DXYYSBVGZWDEOZ-DAQNXSASSA-N 291.354 3.736 30 40 CHEB C=C(Cl)CSc1nc(-c2ccc(C)cc2)n[nH]1 71877735 RVOHTDWBRWNLBJ-UHFFFAOYSA-N 265.769 3.625 30 40 CHEB CC(=O)/C(C)=C/[C@@H](C)c1ccc(C)cc1/C=C/CO 514288025 KBNFZWZUTDOSFR-ZMADVITMSA-N 258.361 3.639 30 40 CHEB biogenic,in-vitro COc1cccc(/C=N/c2ccc(C)c(F)c2)c1OC 3346768 VYCSZYSIIXCHMN-VCHYOVAHSA-N 273.307 3.902 30 40 CHEB COc1ccc(Cl)cc1NCc1ccccc1C#N 20048783 JSPNEIBFULNFDC-UHFFFAOYSA-N 272.735 3.832 30 40 CHEB O/N=C1/CCCc2c1[nH]c1ccc(CN3CCCCC3)cc21 22118650 OFHAKUROIWTVEA-JZJYNLBNSA-N 297.402 3.668 30 40 CHEB CCCn1c(-c2ccc(C#N)cc2)nc2ccccc21 32750818 HXFFOPYGMGGLJN-UHFFFAOYSA-N 261.328 3.985 30 40 CHEB O=C1C=CC2=N[C@@]34CCCC[C@@H]3CC3=C(CCCC3)N4C2=C1 517287 DDBSWDOVRIISKC-AUUYWEPGSA-N 294.398 3.884 30 40 CHEB biogenic C=CCc1c(OCCN(C)C)ccc2ccccc12 1455827 IEPQFYATGYKXQM-UHFFFAOYSA-N 255.361 3.509 30 40 CHEB Cc1cc(C)nc(N/N=C/c2ccc(C(C)C)cc2)n1 4871525 ZDKNKRYOLDWDLU-LICLKQGHSA-N 268.364 3.663 30 40 CHEB Cc1cc(N/C=C\C(=O)c2ccc3ccccc3c2)on1 6922303 ZBRMQIPYDZKIKC-HJWRWDBZSA-N 278.311 3.945 30 40 CHEB COc1ccc2c(c1)CCCN2Cc1cc(C#N)ccc1F 11419825 GYOWJLBCUURWQJ-UHFFFAOYSA-N 296.345 3.659 30 40 CHEB N#Cc1cccc(NC(=O)C2(c3ccccc3)CCC2)c1 16960919 NSEVGEYMIYXMOC-UHFFFAOYSA-N 276.339 3.619 30 40 CHEB Cc1cc(C)c2c(c1)/C(=C\C(=O)c1ccccc1)C(=O)N2 31950037 ZEUQWGKSPURZFI-XNTDXEJSSA-N 277.323 3.522 30 40 CHEB O=C(/C=C/Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F 100409224 ZKCOFNGKINQHNL-AATRIKPKSA-N 299.170 3.642 30 40 CHEB Cc1ccc2[nH]c(=O)c(/C=N/c3ccccc3)cc2c1 1268134 ZSINEJKSVHOLBF-WOJGMQOQSA-N 262.312 3.587 30 40 CHEB O=C(ON=C1CCCCC1)c1ccccc1Cl 6829301 KSYVZSYEFKPWII-UHFFFAOYSA-N 251.713 3.817 30 40 CHEB CN(Cc1ccc(C(F)(F)F)cc1)c1cc(C#N)ccn1 32895066 NVMUCIGWEXVBDC-UHFFFAOYSA-N 291.276 3.608 30 40 CHEB C=CCNC(=O)[C@H](CC)Sc1ccc(Cl)cc1 38755954 STSGNWDDIYUNEI-LBPRGKRZSA-N 269.797 3.513 30 40 CHEB FC(F)(F)OCCC(F)(F)C(F)(F)C(F)(F)F 1565659618 CNKQLKWYGYCYQU-UHFFFAOYSA-N 282.077 3.746 30 40 CHEB N#Cc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)c(F)c1 14258271 VOHGVBNQYPXSER-UHFFFAOYSA-N 292.672 3.742 30 40 CHEB COc1cccc(/N=C/c2ccc(N(C)C)cc2)c1 66025 RUMOKUKKDWIUJO-SFQUDFHCSA-N 254.333 3.512 30 40 CHEB CCOC(=O)c1ccc(/N=C/c2ccc(OC)cc2)cc1 131075 FCDJQSCCAKVJQM-LDADJPATSA-N 283.327 3.623 30 40 CHEB COc1ccc2c(c1)[C@@]1(C)CCC[C@H](C#N)[C@@H]1CC2 5004286 MKBDYQKAOLSFGI-KMFMINBZSA-N 255.361 3.839 30 40 CHEB CCOc1ccc(/C=N\Nc2ccccc2)cc1OCC 31628209 WLWMNYGDMGYLKO-AQTBWJFISA-N 284.359 3.930 30 40 CHEB O=C(/C=C/c1csnn1)c1ccc(Cl)cc1Cl 40549473 ZTHSSHBBQIZRKM-DUXPYHPUSA-N 285.155 3.741 30 40 CHEB N#Cc1sc(-c2ccncc2)nc1-c1ccccc1 98072714 FAOMVWUEFLWNPR-UHFFFAOYSA-N 263.325 3.744 30 40 CHEB C=C1[C@H](O)[C@@]23CC[C@@H]1C[C@@H]2[C@@]12C=NC[C@](C)(CCC1)[C@H]2CC3 103844812 UUTPNBAAXAQHKM-MQXXQYSXSA-N 299.458 3.991 30 40 CHEB COc1ccc(CC/C(=N\O)c2ccccc2)cc1 104032834 DTNGJVCRPGSBNR-WUKNDPDISA-N 255.317 3.506 30 40 CHEB C=CCOc1ccc(NC(=O)Cc2ccc(F)cc2)cc1 224075627 ABOSNIGCTZYHEK-UHFFFAOYSA-N 285.318 3.572 30 40 CHEB CCCCCCCCP(=O)(N1C[C@H]1C)N1C[C@H]1C 301054418 JOJPJHSSWJIGMY-ANUBTTBHSA-N 272.373 3.948 30 40 CHEB Cc1ccccc1C[C@@H]1CCCN1Cc1ccc(C#N)o1 537637078 NYBJTNNSYQBZKB-INIZCTEOSA-N 280.371 3.667 30 40 CHEB Fc1ccc(/C=N/Nc2ccc(F)cc2F)cc1 5161910 YLEMWEUDDYTSCF-CAOOACKPSA-N 250.223 3.550 30 40 CHEB N#Cc1nc(Cc2ccccc2)oc1Nc1ccccc1 5741046 WJUMBWDZZZFGOA-UHFFFAOYSA-N 275.311 3.881 30 40 CHEB Cc1cccc(/C=C/C(=O)c2ccc3c(c2)OCO3)c1 7743654 ZERYUTWRXNLWRB-FNORWQNLSA-N 266.296 3.620 30 40 CHEB O=C1/C(=C\c2cccnc2)CCC/C1=C\c1cccnc1 13208163 LYDLODGAUHPYGN-VRNBXGKJSA-N 276.339 3.697 30 40 CHEB C=CCNC(=O)/C=C/c1ccc(-c2ccccc2F)s1 29652895 CPSXGCFDDQECGO-CSKARUKUSA-N 287.359 3.870 30 40 CHEB N#Cc1ccc(OCc2nc3ccccc3n2C(F)F)cc1 31676304 AAQRWRDYKIVVDQ-UHFFFAOYSA-N 299.280 3.882 30 40 CHEB N#Cc1ccc(C(=O)N2CCC[C@@H]2c2ccsc2)cc1 36395738 ZPPBIPYUGJCEQA-OAHLLOKOSA-N 282.368 3.597 30 40 CHEB C=CCN(CC=C)C(=O)Cc1c(Cl)cccc1Cl 47465471 LNBHKUWLCGQBKL-UHFFFAOYSA-N 284.186 3.737 30 40 CHEB CC/C(=N\OC(=O)c1ccc(C)cc1)c1ccccc1O 55145429 IAZPUJSKWPEDHF-OBGWFSINSA-N 283.327 3.672 30 40 CHEB CC(C)c1ccc(N/N=C2\C(=O)Nc3c(F)cccc32)cc1 223759958 UYERSUIYXNMVIX-UHFFFAOYSA-N 297.333 3.717 30 40 CHEB Cc1ccc(/N=C/c2ccccc2OCC(=O)O)cc1C 409212406 MALCMUUPEIRHJY-VCHYOVAHSA-N 283.327 3.517 30 40 CHEB CN(/C=C/C=[N+](/C)c1ccccc1)c1ccccc1 43993 DROGMUOLVJUNBR-UHFFFAOYSA-N 251.353 3.681 30 40 CHEB CC(C)C(=O)Nc1sc(=S)c2c(c1C#N)CCCC2 1522202 FKJZOUVOIUTDGZ-UHFFFAOYSA-N 292.429 3.823 30 40 CHEB Cc1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cc1F 6399798 YRFYTJADESNSSA-UHFFFAOYSA-N 271.251 3.658 30 40 CHEB [N-]=[N+]=Nc1ccccc1C(=O)OCC(=O)c1ccc(F)cc1 16158805 SOIUXOMGEOHXDC-UHFFFAOYSA-N 299.261 3.807 30 40 CHEB Cc1ccc(C(=O)N(CCC#N)c2ccccc2)cc1 16291875 QNSRCDHFCUDWOU-UHFFFAOYSA-N 264.328 3.556 30 40 CHEB N#Cc1cccnc1Oc1cccc(C(F)(F)F)c1 19841160 OVXJOVLQFBGKNA-UHFFFAOYSA-N 264.206 3.764 30 40 CHEB COc1ccc(/C=C\C(=O)c2ccccc2OC(C)=O)cc1 33378779 XDJAQWVYUUUMJI-XFXZXTDPSA-N 296.322 3.517 30 40 CHEB CC(C)=NNc1nc2cc(NC(=O)C(C)C)ccc2s1 72229648 BATKPKMKMRMNPF-UHFFFAOYSA-N 290.392 3.699 30 40 CHEB N#CC(Cc1ccc(F)cc1)Cc1ccc(F)cc1 98063993 YZEQPFWRUHCUKY-UHFFFAOYSA-N 257.283 3.890 30 40 CHEB O=C(/C=C/c1ccccc1)CC(=O)C(Cl)(Cl)Cl 107444081 BHRRKMQDBYZODO-VOTSOKGWSA-N 291.561 3.598 30 40 CHEB CCOc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1)C2=O 5906387 NZNZJVAIPRWUNW-YVLHZVERSA-N 296.322 3.710 30 40 CHEB biogenic C=CCOc1ccc(C(=O)N(C)[C@H](C)c2ccco2)cc1 84661179 SSYSDRJQNPISNQ-CYBMUJFWSA-N 285.343 3.678 30 40 CHEB COc1ccc(/C=C\C=C2C(=O)c3ccccc3C2=O)cc1 33678843 RNSUHTAEBYEHIU-PLNGDYQASA-N 290.318 3.714 30 40 CHEB Cc1cc(C)c(C#C[C@](C)(O)c2ccccc2)cc1C 95633884 IXXKNHDEFWCFBR-IBGZPJMESA-N 264.368 3.871 30 40 CHEB Fc1ccc(N/N=C\c2cc(Cl)nc(Cl)c2)cc1 33376656 JULRUYMSUUBUIR-APSNUPSMSA-N 284.121 3.974 30 40 CHEB C/C(=N\c1ccccc1)c1cc2ccccc2oc1=O 8101043 GRLMSMLZNIDFCS-LDADJPATSA-N 263.296 3.934 30 40 CHEB N#Cc1c(/N=C\c2nc3ccccc3[nH]2)sc2c1CCC2 100728940 LQDFQZOMXGHNRK-NVMNQCDNSA-N 292.367 3.735 30 40 CHEB CCCCCCC[C@H]1CC(=O)Nc2c1c(=O)[nH]n2C(C)C 101710506 YZQWINJYJMZMFX-LBPRGKRZSA-N 293.411 3.544 30 40 CHEB C(=N\c1ccccn1)\c1ccc(/C=N/c2ccccn2)cc1 104183866 GEESYBLNAPUAMQ-VOKWCDJLSA-N 286.338 3.978 30 40 CHEB COc1ccc(/N=C2/CCc3ccccc3N2)cc1 16662354 JSPWKXVREJVMOS-UHFFFAOYSA-N 252.317 3.784 30 40 CHEB N#CCCSc1ccccc1NC(=O)[C@@H]1CC=CCC1 95953508 UNCFRECFIKUZJD-CYBMUJFWSA-N 286.400 3.987 30 40 CHEB N#C[C@H](c1ccc(Cl)c(Cl)c1)N1CCCC1 37355475 LKASVTNUQXFRLB-GFCCVEGCSA-N 255.148 3.654 30 40 CHEB N#C[C@@H]1c2ccccc2C=CN1C(=O)/C=C/c1ccccc1 5946209 HMBJFHBGJSBPCS-DOJUMQAQSA-N 286.334 3.778 30 40 CHEB CN(C)c1ccc(/C=C\C=N/N=C\c2ccccc2O)cc1 16919864 WNHBKZGOPMDTJB-BQISKGDUSA-N 293.370 3.576 30 40 CHEB Cc1ccc(NC(=O)O/N=C/c2ccccc2)cc1 334473 PWPYMHWLJMRLSL-LFIBNONCSA-N 254.289 3.578 30 40 CHEB Cc1nc(CC#N)sc1/N=N/c1ccc([N+](=O)[O-])cc1 3849314 MYPJBKIPDNWTAA-FOCLMDBBSA-N 287.304 3.841 30 40 CHEB N#Cc1cccc(/C=C2\CCc3ccccc3C2=O)c1 5722839 MQAZAYSOARYUKZ-LFIBNONCSA-N 259.308 3.771 30 40 CHEB N#Cc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1 7986533 IRVLTTAMTLHAAO-UHFFFAOYSA-N 290.244 3.829 30 40 CHEB COc1cc(/N=C\c2ccc(O)cc2)c2ncccc2c1 16931839 OIHCRKPXGGFGEI-ODLFYWEKSA-N 278.311 3.700 30 40 CHEB CCCCC[C@H](CN(C)C)C(=O)/C=C\c1ccc(O)cc1 17063468 LHEPYVCSJWUBFY-IVOILVROSA-N 289.419 3.733 30 40 CHEB CC(C)(CCC#N)CNc1ccc(-c2csnn2)cc1 89761652 JRJCCQGKRKHBBH-UHFFFAOYSA-N 286.404 3.947 30 40 CHEB CC[C@H](C)n1c(C#N)cc(N)c1Cc1ccc(C)cc1 225852668 BTVCAVVRXOCDNK-ZDUSSCGKSA-N 267.376 3.812 30 40 CHEB CC(C)c1nc(Cl)nc(-c2cccc(F)c2)c1C#N 257197460 AAQFMLYZSWPCDA-UHFFFAOYSA-N 275.714 3.931 30 40 CHEB C=CCCC(=O)c1ccc(Br)c(OC)c1 308796537 HNJGKQASDLWCCS-UHFFFAOYSA-N 269.138 3.607 30 40 CHEB O=C(/C=C/Sc1ccccn1)c1ccc(F)cc1 174393 KJZHAVRBIFMKDI-CSKARUKUSA-N 259.305 3.709 30 40 CHEB CCOc1cccc(/C=N/c2cccc(F)c2)c1O 6508969 LOFOQJNKRLJTKD-LICLKQGHSA-N 259.280 3.681 30 40 CHEB Cc1cc(O)cc2c1C(=O)/C(=C/c1cccc(Cl)c1)O2 6661252 LWPQQWPXDJLEMY-AUWJEWJLSA-N 286.714 3.970 30 40 CHEB Cc1ccc(-c2n[nH]c3c2/C(=N/O)c2ccccc2-3)cc1 6845931 LWYLQOXGXKHIHX-LVZFUZTISA-N 275.311 3.592 30 40 CHEB COc1ccc(/C=N/c2ccc(C)cc2C)cc1C(=O)O 100287183 AXJDGYRHPZJRKK-VCHYOVAHSA-N 283.327 3.761 30 40 CHEB C/C=C/C(=O)/C=C1/Sc2ccc(OC)cc2N1CC 100701638 FUSWKUQHAPMQGU-VUCNNBARSA-N 275.373 3.614 30 40 CHEB CC(Nc1ccc(F)cc1)=C1C(=O)c2ccccc2C1=O 100937135 OONBCIWASNVBDY-UHFFFAOYSA-N 281.286 3.591 30 40 CHEB Cc1cc(/C=N/c2ccccc2)c(O)c2ncccc12 104080096 HKOWHZYGTVWGNO-YBFXNURJSA-N 262.312 3.999 30 40 CHEB C=CCc1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-] 1731971 OVEYPIDSRRFNAU-UHFFFAOYSA-N 299.326 3.911 30 40 CHEB N#Cc1nc(N[C@@H]2CCOC3(CCCC3)C2)ccc1Cl 95425683 YBQSCQZRGDHKPP-LLVKDONJSA-N 291.782 3.510 30 40 CHEB COc1ccc(/C=C/C(=O)c2cccc(C)c2)cc1OC 23164341 JVAVHLRWDFCJIK-VQHVLOKHSA-N 282.339 3.908 30 40 CHEB N#Cc1ccsc1NC(=O)CCCc1cccs1 9377612 HZSZQDGTFDVVEF-UHFFFAOYSA-N 276.386 3.643 30 40 CHEB Fc1cccc(/C=N/Nc2ccc(F)cc2F)c1 5162276 LKYMZTHFVIWPPG-CAOOACKPSA-N 250.223 3.550 30 40 CHEB CC(=O)Nc1cccc(C(=O)/C=C/c2ccccc2)c1 7743944 OJASVVYKGMYYOD-ZHACJKMWSA-N 265.312 3.541 30 40 CHEB Cc1ccc(Nc2ccc(C#N)cc2N)cc1Cl 35674458 GZYXHLCVEIRULQ-UHFFFAOYSA-N 257.724 3.846 30 40 CHEB CC(=O)Nc1ccc(NCc2cccc(C#N)c2)c(Cl)c1 96453525 LJSBVQGFZXXTGM-UHFFFAOYSA-N 299.761 3.782 30 40 CHEB COc1ccc(/N=C/c2cc(Cl)ccc2O)cc1OC 220007 KZSPKNZRBKAHBU-RQZCQDPDSA-N 291.734 3.813 30 40 CHEB CCOC(=O)[C@H](C#N)C1(c2ccccc2)CCCCC1 5832409 IEAFBALWZCEACF-HNNXBMFYSA-N 271.360 3.591 30 40 CHEB Cc1ccc(C(=O)/C(C#N)=N/c2ccc(N(C)C)cc2)cc1 17140768 MUTPZFCENGNYKI-LVZFUZTISA-N 291.354 3.540 30 40 CHEB COc1cccc(/C=C(/C(C)=O)C(=O)c2ccccc2)c1 5601735 HJTCIWRIBANKCG-ATVHPVEESA-N 280.323 3.551 30 40 CHEB COc1ccc(/C=C\C(=O)c2ccc(C)s2)cc1 33380870 CDXJELGQIMSWOQ-TWGQIWQCSA-N 258.342 3.961 30 40 CHEB CN(C)c1ccccc1C(=O)/C=C\c1ccccc1 21966746 KVVXEJRHXNCUHV-SEYXRHQNSA-N 251.329 3.649 30 40 CHEB N#Cc1c2c(c(Cl)n3c1nc1ccccc13)CCC2 226306 MXSGGQALLHBBSQ-UHFFFAOYSA-N 267.719 3.501 30 40 CHEB Cc1ccc(C)c(SCC(=O)Nc2ccccc2C#N)c1 3499265 VYPCVAKEBTWJCY-UHFFFAOYSA-N 296.395 3.906 30 40 CHEB C/C(=N\c1ccccc1N)c1cc2ccccc2oc1=O 4701591 CVWWEHRSZSZKHC-YBFXNURJSA-N 278.311 3.516 30 40 CHEB CC(C)(C)[C@@]1([C@H]2O[C@H]2c2ccc(Cl)cc2)CO1 4843811 NTXHEYMUPOIYSN-OBJOEFQTSA-N 252.741 3.595 30 40 CHEB CCCN(CCC#N)C(=S)Nc1ccc(C)c(C)c1 5784844 QALMILOFOBCJCX-UHFFFAOYSA-N 275.421 3.626 30 40 CHEB CC[C@@H]1[C@H]2CCC3=CC(=O)CC[C@@H]3[C@@H]2CC[C@@]1(C)C(=O)O 6224462 XTYLGTOMVGQDQC-YXISZKLHSA-N 290.403 3.829 30 40 CHEB N#Cc1ccccc1OCc1csc(-c2ccccn2)n1 12262432 BUEYKQZTKLSRNA-UHFFFAOYSA-N 293.351 3.656 30 40 CHEB COc1ccc(C2=NO[C@](C)([C@H]3CC=C(C)C(=O)C3)C2)cc1 12416791 NVVAGVNIVYUIOB-KSSFIOAISA-N 299.370 3.504 30 40 CHEB CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccccc1)C/C2=N\O 13146554 GMDDGXQMEVEING-YVPLBCMISA-N 286.375 3.672 30 40 CHEB O=C(O)c1ccc(/N=C/c2ccc3c(c2)CCC3)cc1 19861805 ISHXWIASDNUHIL-WOJGMQOQSA-N 265.312 3.624 30 40 CHEB COc1ccccc1CN/N=C/c1c(C)[nH]c2ccccc12 20762077 WTGXRMIDXFDHDE-UDWIEESQSA-N 293.370 3.609 30 40 CHEB C#CCN(C(=O)c1cc2ccccc2[nH]1)C1CCCCC1 58004160 IBJGBESBCOSDSF-UHFFFAOYSA-N 280.371 3.576 30 40 CHEB O=C(c1ccccc1OC(F)(F)C(F)F)C(F)(F)F 95634677 CHVZXUQPPHSFAX-UHFFFAOYSA-N 290.134 3.668 30 40 CHEB C[C@H](F)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1Cl 202638510 YOBNKFUYUFCHCY-VIFPVBQESA-N 284.567 3.670 30 40 CHEB Cc1cc(/C=N\c2cccnc2)ccc1N1CCCC1 408845382 MPYPZUZYTKCMPH-UNOMPAQXSA-N 265.360 3.741 30 40 CHEB N#C[C@@H](C(=O)c1cc(F)c(F)cc1Cl)c1ccccn1 3171839 PQKMHPXJDLUXDU-SECBINFHSA-N 292.672 3.503 30 40 CHEB CC(C)(C#N)c1ccc(NC(=O)C[C@H]2C=CCC2)cc1 25438766 JGUFZHPSGUELLR-ZDUSSCGKSA-N 268.360 3.783 30 40 CHEB C/C(=N\Nc1nc2ccccc2s1)c1ccccc1O 6672845 FCOKIXXAAMPRTG-LICLKQGHSA-N 283.356 3.838 30 40 CHEB CC1(C)CC(=O)C2=C(C1)O[C@]1(N3CCCC3)CCC[C@@H]2C1 100360483 VHIUYEXZHZPUKI-FZKQIMNGSA-N 289.419 3.642 30 40 CHEB N#Cc1ccc(C(=O)CCc2cc(F)c(F)c(F)c2)cc1 2517844 HHVHAORYTUCZIN-UHFFFAOYSA-N 289.256 3.791 30 40 CHEB Cc1ccc(NC=C2C(=O)CC(c3ccco3)CC2=O)cc1 101201189 NXKUUDURXNPEAE-UHFFFAOYSA-N 295.338 3.600 30 40 CHEB N#Cc1ccc(OCc2nc3cc(Cl)ccc3[nH]2)cc1 6566841 DEOGCIDBTHJCPV-UHFFFAOYSA-N 283.718 3.667 30 40 CHEB C/C(=N/Nc1nnc2c(n1)[nH]c1c(C)cccc12)C(C)(C)C 5730768 ZWXIXOYPKQGRRC-GRSHGNNSSA-N 296.378 3.648 30 40 CHEB N#Cc1nnc2ccccc2c1Oc1ccc2ncccc2c1 71920627 IULUMPPVGKCIHX-UHFFFAOYSA-N 298.305 3.842 30 40 CHEB C/C(=C\C(=O)c1ccc(C)o1)Nc1ccccc1F 409357142 JFNUIIMMFLULCC-MDZDMXLPSA-N 259.280 3.926 30 40 CHEB CCOC(=O)c1cccc(N/C=C/C(=O)c2ccccc2)c1 32100049 JMPFILSUWLHVHO-VAWYXSNFSA-N 295.338 3.672 30 40 CHEB CC(C)(C)OC(=O)Nc1nc2cc(C#N)ccc2s1 1772714676 HDTVFYZNPBDWJU-UHFFFAOYSA-N 275.333 3.515 30 40 CHEB O=C(/C=C\c1ccccc1)c1cc(Cl)ccc1O 31392168 GVKYSLWFMZCXBQ-VURMDHGXSA-N 258.704 3.942 30 40 CHEB Cc1ccc(/N=C2/C(=O)N(C)c3ccccc32)cc1Cl 100260082 XSLWUVTZCYXTTL-OBGWFSINSA-N 284.746 3.746 30 40 CHEB C[C@H]1C/C(=N\NC(=S)NC2CCCCC2)CC(C)(C)C1 5020557 DSFIEZOJECYLBO-LBBLGXEFSA-N 295.496 3.985 30 40 CHEB Cc1ccc(N/N=C/c2ccc(C#N)cc2)cc1Cl 5163493 LWXPYOOSXCCMRD-VCHYOVAHSA-N 269.735 3.966 30 40 CHEB C[C@@]12CC(=O)C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O 6469457 WAVAWRNIAQZTBO-NQSUBMFWSA-N 288.431 3.879 30 40 CHEB N#Cc1ccc(NC(=O)c2c(F)cccc2Cl)cc1 7737902 KBRKASDZBGIINT-UHFFFAOYSA-N 274.682 3.603 30 40 CHEB Clc1ccccc1CN/N=C/c1c[nH]c2ccccc12 8811530 UDHHPQAUYSZBFM-RGVLZGJSSA-N 283.762 3.945 30 40 CHEB O/C(Cc1coc2ccc3ccccc3c12)=N\c1ncn[nH]1 26263637 WLOMBLSDDNQJRO-UHFFFAOYSA-N 292.298 3.535 30 40 CHEB CCN(C[C@@H](C)C#N)C(=O)c1cc2c(F)cccc2s1 48951738 NSPVQGCHZOWVQD-JTQLQIEISA-N 290.363 3.662 30 40 CHEB Cc1ccc(NC(=S)Nc2ccc(C#N)cc2)c(F)c1 71326068 ZMIWXIQYYSZOMJ-UHFFFAOYSA-N 285.347 3.815 30 40 CHEB Cc1ccc(F)cc1NC(=S)Nc1cccc(C#N)c1 71761576 UZTTZRIFEUYSBK-UHFFFAOYSA-N 285.347 3.815 30 40 CHEB Cc1ccc(C(=O)O[C@@H](C)C(C)(C)C#N)cc1Cl 84182878 DWNZECINYPKSAC-JTQLQIEISA-N 265.740 3.744 30 40 CHEB Cc1cc(C)c2c(c1)C(=O)/C(=C\c1ccc(O)c(O)c1)CC2 96767050 PUILQDYIHMDXGN-ZROIWOOFSA-N 294.350 3.927 30 40 CHEB O=C1/C(=C\c2cc(O)c(O)c(Cl)c2)Cc2ccccc21 96843506 WTEHAPNRHXQNDR-WZUFQYTHSA-N 286.714 3.574 30 40 CHEB CCOc1ccc(C(=O)n2cc(C#N)c3ccccc32)cc1 226361593 PVTMESUBBDTFNO-UHFFFAOYSA-N 290.322 3.600 30 40 CHEB N#CCCC1(CCC#N)CCC(CCC#N)(CCC#N)C1=O 1666848 LRASALMYIKJWRR-UHFFFAOYSA-N 296.374 3.537 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1nc2ccccc2s1 620307018 WOAKARPIMHPKSJ-TXEJJXNPSA-N 284.384 3.620 30 40 CHEB Cc1cc(O)c(/C(Cc2ccccc2)=N/O)cc1Cl 5538749 IGIRWDVHTYPJQQ-SAPNQHFASA-N 275.735 3.775 30 40 CHEB C=C1CCC(NC(=O)CCc2ccc(F)c(C)c2)CC1 667618506 HYDAQNOYTDCCHE-UHFFFAOYSA-N 275.367 3.682 30 40 CHEB COc1cc(OC)c(/N=C2\CCCCCN2)cc1Cl 2659892 MDBGRBWXHQMONN-UHFFFAOYSA-N 282.771 3.551 30 40 CHEB CCOc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 8321620 RQKNFITTYZAZCF-LFYBBSHMSA-N 297.310 3.890 30 40 CHEB N#C[C@H]1CC(c2ccc(Cl)cc2)=NN1c1ccccc1 4019514 XGZZRDBGAGFGKS-OAHLLOKOSA-N 281.746 3.847 30 40 CHEB CCOc1ccc(/C=C/C(=O)c2cnn(CC)c2C)cc1 6490052 MGYGOPCEQLCUJC-DHZHZOJOSA-N 284.359 3.506 30 40 CHEB C=C(C)C/N=C(/S)N/N=C(\C)c1ccc(Cl)s1 8801758 XFHNOWZSTIYADC-RIYZIHGNSA-N 287.841 3.577 30 40 CHEB O=C(/C=C\c1ccccc1)O/N=C/c1ccc(Cl)cc1 12368351 LHYGNEPQWCAIKH-BGWJIYLUSA-N 285.730 3.931 30 40 CHEB C[C@@H](c1ccccc1)N(C)C(=O)/C=C/c1ccc(C#N)cc1 15597151 QDLABUQOVVUGAM-LHNRBYRGSA-N 290.366 3.791 30 40 CHEB CCOc1ccc(/C=N/OC(=O)/C=C\c2ccccc2)cc1 15922350 JCUUFOJYTJIZBH-JWQZUCLUSA-N 295.338 3.676 30 40 CHEB biogenic,in-vitro CCO[C@@H](C)OCC#Cc1cc(Cl)cc(Cl)c1 95632902 FKMSMMZXFCJBMB-SNVBAGLBSA-N 273.159 3.744 30 40 CHEB C=C(C)C(=O)c1c(C)cc(Br)cc1C 306187182 KTRALYCKLCGCSR-UHFFFAOYSA-N 253.139 3.825 30 40 CHEB CC1(C)OB(C2=CC[C@H](OC(F)(F)F)CC2)OC1(C)C 307332702 PZXGTQINONARDW-JTQLQIEISA-N 292.106 3.633 30 40 CHEB CCOc1ccccc1/N=C\c1cc(C)n(C)c1C 408776357 NUXRGETXCMGKLU-BOPFTXTBSA-N 256.349 3.791 30 40 CHEB Cc1oc(/N=C/c2ccc(Br)o2)c(C#N)c1C 408919617 ZCPSGOWWABOKIA-GIDUJCDVSA-N 293.120 3.874 30 40 CHEB N#Cc1nc(-c2ccccc2)oc1Sc1ccc(N)cc1 526052338 AUFJAALNDBPDKD-UHFFFAOYSA-N 293.351 3.947 30 40 CHEB C=CC[C@H]1CC(=O)C(/C(CC)=N\OC/C=C/Cl)=C(O)C1 1569999083 ZUXQXCGGQACYLR-LZNJJMTNSA-N 297.782 3.889 30 40 CHEB Cc1nn(C)c(Cl)c1/C=N/c1ccc(F)c(Cl)c1 159874 HHRABHRQPQOYGH-OMCISZLKSA-N 286.137 3.925 30 40 CHEB N#Cc1ncc(C(F)(F)F)cc1Oc1cccc(F)c1 1391397 ZBWNNKUTTHSKBW-UHFFFAOYSA-N 282.196 3.903 30 40 CHEB CC(C)COc1ccc(C(=O)Nc2cccc(C#N)c2)cc1 2621070 APVDPGLVPUAHIM-UHFFFAOYSA-N 294.354 3.845 30 40 CHEB Cc1cc(=O)oc2cc(OCc3ccccc3C#N)ccc12 3378698 MVJZEGANLGSLSO-UHFFFAOYSA-N 291.306 3.552 30 40 CHEB C(=C/c1ccco1)\C=N\Nc1ccc2ccccc2n1 4761635 RFPOXKPLZXSSQX-SJHWCDFESA-N 263.300 3.939 30 40 CHEB CN/N=C1\CC[C@H]2[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C 5369405 SBVFQTNRIXLYNI-YGPSSZIKSA-N 298.430 3.824 30 40 CHEB CC(=O)Nc1cccc(C(=O)/C=C/c2sccc2C)c1 7744018 KGVJSBGULDXWIU-VOTSOKGWSA-N 285.368 3.911 30 40 CHEB N#Cc1ccccc1OCc1cccc2cccnc12 11233345 UEIBMLZFSPVBLF-UHFFFAOYSA-N 260.296 3.685 30 40 CHEB Cc1ccc(NC(=O)c2ccc(C#N)cc2F)cc1Cl 14258241 FAJWGMPEQDBDPO-UHFFFAOYSA-N 288.709 3.912 30 40 CHEB CC(C)(C)[C@@H]1CCc2nc(Cl)c(C#N)c(C#N)c2C1 15107860 ICKXMWQXKDCZMB-SECBINFHSA-N 273.767 3.629 30 40 CHEB N#Cc1cccnc1Oc1ccc(Br)cc1 19486816 ZAOQHTDPJWAMIB-UHFFFAOYSA-N 275.105 3.508 30 40 CHEB CN1C=C/C(=C/C=C2\C=CC=CC2=O)c2ccccc21 334157420 SPUYYCFQLHACCM-YCRUPXPOSA-N 261.324 3.655 30 40 CHEB C/C(=N\NCc1ccccc1Cl)c1ccccc1 408710720 WYBUGWBDZQOMPI-LDADJPATSA-N 258.752 3.854 30 40 CHEB Cc1nnc(Sc2cccc(Cl)c2C#N)s1 12695549 QSIAIQLBVIUEHN-UHFFFAOYSA-N 267.766 3.523 30 40 CHEB C[C@@H]1CCC[C@@H](C)N1/N=C/c1c(F)cccc1F 6586374 QTOQJADUWOLWFL-PFQFTOTCSA-N 252.308 3.562 30 40 CHEB CCn1c(C)cc(/C=N\c2cc(C(=O)O)ccc2C)c1C 409073360 YHGSQISYWJKLSD-ZDLGFXPLSA-N 284.359 3.882 30 40 CHEB Cn1c(N/N=C/c2ccc(Cl)cc2)nc2ccccc21 408661531 QTNQQRIYMWZBPZ-LICLKQGHSA-N 284.750 3.673 30 40 CHEB N#Cc1ccc(-c2ccc(/C=N/c3cccnc3)o2)cc1 409019156 PNWJYXLODCDKCR-UDWIEESQSA-N 273.295 3.964 30 40 CHEB Cc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)s1 408596537 ZXHICFDUEJRIOE-RIYZIHGNSA-N 276.317 3.515 30 40 CHEB C=C(Br)[C@](F)(OC(F)(F)F)C(F)(F)F 4329271 OEIBKUOPGVLTNS-VKHMYHEASA-N 290.960 3.660 30 40 CHEB biogenic O[C@@H](C=Nc1ccccc1)/C=C\C=Nc1ccccc1 299888265 CAIQDCOAVNKXGP-BDYDTGOTSA-N 264.328 3.709 30 40 CHEB C[C@@H](COc1ccccc1)N(CCC#N)Cc1ccccc1 1570009147 BABLIRVVVCHHRY-KRWDZBQOSA-N 294.398 3.870 30 40 CHEB C=C(C)CNC(=O)Nc1cccc(-c2nccs2)c1 156818108 NBTDBVUNLKIBQI-UHFFFAOYSA-N 273.361 3.508 30 40 CHEB CC(=O)Nc1cccc(/C=C\C(=O)c2ccccc2)c1 4701257 DAJTVZGHRXQBDG-KHPPLWFESA-N 265.312 3.541 30 40 CHEB N#Cc1ccc(NC(=O)c2ccc(Cl)o2)cc1Cl 13012904 XXTFYTVRFFQRST-UHFFFAOYSA-N 281.098 3.710 30 40 CHEB Cc1ccc(C(=O)/C=C/Sc2ccccn2)cc1 68369 NNYAJRJIOXQPNO-PKNBQFBNSA-N 255.342 3.879 30 40 CHEB Cc1ccccc1/C=N/c1cccc([N+](=O)[O-])c1C 273955 URFUOOUQILGQAW-MHWRWJLKSA-N 254.289 3.962 30 40 CHEB Cc1ccccc1OCCn1cc(C#N)c2ccccc21 555473 BKXWJHCJMICNHY-UHFFFAOYSA-N 276.339 3.900 30 40 CHEB CCCCCCCCOC(=O)C1(O)CCCCC1 1597479 QURWZIOQYIBIGC-UHFFFAOYSA-N 256.386 3.585 30 40 CHEB Cc1cc(-c2ccccc2)nc(N/N=C/c2ccc(C)o2)n1 4615205 YAXBODFQAYQIML-WOJGMQOQSA-N 292.342 3.799 30 40 CHEB CC(C)(C)n1cc(C#N)cc1NC(=O)c1ccc(Cl)o1 77379883 IATOMCVXKNRVCK-UHFFFAOYSA-N 291.738 3.613 30 40 CHEB Cc1ccc(C)c(/N=C/c2cccc([N+](=O)[O-])c2)c1 100003858 ZEUBPYWOKZYFNG-MHWRWJLKSA-N 254.289 3.962 30 40 CHEB C=CCOc1cccc(NC(=S)NCCC(C)C)c1 225380900 SNIBVPNYIRVZAT-UHFFFAOYSA-N 278.421 3.584 30 40 CHEB CCCCCc1c(N)cc(C#N)n1Cc1cccc(F)c1 225854926 WKCPWCUBMKNAAO-UHFFFAOYSA-N 285.366 3.862 30 40 CHEB COc1ccc(C=NC(=O)OC2CCCCC2)c(OC)c1 256080879 FYKITSRINXRQLT-UHFFFAOYSA-N 291.347 3.592 30 40 CHEB CC1(C)Oc2ccccc2[C@H]2O[C@](C)(C#N)CC[C@H]21 4023039 OCCKPAXCEIDZSF-XPKDYRNWSA-N 257.333 3.608 30 40 CHEB O=C1C(Cl)=C(Cl)C[C@]2(Cl)[C@@H]3C=C[C@@H](C3)[C@@]12Cl 6761099 OALPGBHXUVVIAG-FGISIZDDSA-N 297.996 3.810 30 40 CHEB C#CCSc1nnc(-c2cccc3ccccc23)o1 2405758 AOASDPSVRLZCDT-UHFFFAOYSA-N 266.325 3.615 30 40 CHEB COc1ccc(C(=O)/C=C\Nc2ccc(C(C)=O)cc2)cc1 100661994 ULAXPQDRGLKDBN-QXMHVHEDSA-N 295.338 3.706 30 40 CHEB Cc1c(/N=C/c2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-] 3665311 IIDCPLJBQOGTDQ-OQLLNIDSSA-N 285.259 3.562 30 40 CHEB COc1ccc(O)c(/C=N/c2sc(C)c(C)c2C#N)c1 13130827 CIEPWXMKBGEIJV-CAOOACKPSA-N 286.356 3.701 30 40 CHEB N#C[C@@H](C(=O)c1coc2ccccc12)c1ccccc1 70392281 DKEHUJVTIZIZIW-CQSZACIVSA-N 261.280 3.923 30 40 CHEB O/N=C1\CCC=CCC[C@H]1N1CC[C@@H]2CCCC[C@H]2C1 35193699 UJVSNQMAKPILBN-LHEABVBXSA-N 276.424 3.828 30 40 CHEB COc1ccc(C)c(NCc2cc(C#N)cs2)c1 96482771 XJXAAXFEDGRNNH-UHFFFAOYSA-N 258.346 3.549 30 40 CHEB N#C[C@@H]1Sc2ccccc2N1C(=O)Oc1ccccc1 5765550 LLSJEBGGEPFEKV-AWEZNQCLSA-N 282.324 3.647 30 40 CHEB CCOc1ccc(/C=C2\Cc3ccccc3C2=O)cc1 247053 ZSHFPJLKENMPIN-RVDMUPIBSA-N 264.324 3.908 30 40 CHEB O/N=C/c1c(-c2ccc(Cl)cc2)nc2sccn12 100913707 WHUYCRJKEIFSDT-VGOFMYFVSA-N 277.736 3.524 30 40 CHEB Cc1cccc(-c2nc(C#N)c(NCC(C)C)o2)c1 467572 WNKHIIACTFOPPU-UHFFFAOYSA-N 255.321 3.590 30 40 CHEB C=CCNc1nc(Cl)nc(NCCCCCCC)n1 3099664 MJRKDHMLWGUXSW-UHFFFAOYSA-N 283.807 3.505 30 40 CHEB CCOc1ccc(/C=C/C(=O)c2ccc(C#N)cc2)cc1 15554100 RVIUGABGOHFFGG-KPKJPENVSA-N 277.323 3.853 30 40 CHEB C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H]5O[C@@H]5C[C@]34C)[C@@H]1CC[C@@H]2O 118936730 ZOAWUHAWUQAFKP-WKCUVNKGSA-N 290.447 3.767 30 40 CHEB Cc1ccc(-c2ccc(/C=N/O)o2)c(Br)c1 49876431 UMIRLYBZAWOWOU-VGOFMYFVSA-N 280.121 3.826 30 40 CHEB Cc1cc2ncn(Cc3ccccc3C#N)c2cc1C 19804785 KCCUUJMRBHWWFW-UHFFFAOYSA-N 261.328 3.573 30 40 CHEB Cc1ccccc1NCc1c(C#N)c2ccccc2n1C 194765 UVBMDGHILWDPPX-UHFFFAOYSA-N 275.355 3.971 30 40 CHEB CCCCc1n[nH]c2c1/C(=N\O)C[C@H](c1ccccc1)C2 100551884 CISOEJCXHMYFBI-SFKFPXOQSA-N 283.375 3.661 30 40 CHEB N#C[C@H](C(=O)c1ccc(F)cc1)c1nc2ccccc2s1 351391 URVURLUGSHDFJT-GFCCVEGCSA-N 296.326 3.925 30 40 CHEB CC(C)(C)CC(=O)[C@@H](C#N)c1ccc(C(F)(F)F)cn1 41555291 VHJXXGUYJOXZLO-JTQLQIEISA-N 284.281 3.713 30 40 CHEB C=CCOc1c(C(F)(F)F)nn(-c2ccccc2)c1C 5531038 SQFPEPBZLHPXJA-UHFFFAOYSA-N 282.265 3.764 30 40 CHEB Cc1nn(-c2ccccc2)c(N)c1/C=N/c1ccccc1 5536158 GGWXOJXJVFEMSW-XDHOZWIPSA-N 276.343 3.514 30 40 CHEB Oc1ccc(/C=N/Nc2ccc3ccccc3c2)c(O)c1 5669954 DPTJJWNFQHUYCX-WOJGMQOQSA-N 278.311 3.697 30 40 CHEB CN1N=C(c2ccccc2)CS/C1=N\Cc1ccccc1 6671528 CXIRIYXTJHFDIS-ZCXUNETKSA-N 295.411 3.626 30 40 CHEB N#CCc1ccc(NC(=O)c2ccc(F)cc2Cl)cc1 15029001 LMFUAIXXNYBMGL-UHFFFAOYSA-N 288.709 3.797 30 40 CHEB Cc1ccccc1/N=C1/NC(=O)/C(=C/c2ccccc2)S1 16362530 IXYJLLXRGAJINT-PTNGSMBKSA-N 294.379 3.887 30 40 CHEB C=CCN(Cc1cccnc1)Cc1ccccc1C 55253581 SVKRWRABEJYVJR-UHFFFAOYSA-N 252.361 3.578 30 40 CHEB CC/C(Cl)=N/OC(=O)Nc1cccc(Cl)c1 100157238 PHNMDUPGVSEIAM-ZROIWOOFSA-N 261.108 3.851 30 40 CHEB O=C(/C=C/N1CCCCCC1)c1cccc(OC(F)F)c1 2791298 JKVCQCQQSFPCII-DHZHZOJOSA-N 295.329 3.860 30 40 CHEB Cc1cc(C)c2c(c1)C/C(=C\c1ccccc1C(=O)O)C2=O 5541020 WYTDNAJKPRSREL-OQLLNIDSSA-N 292.334 3.824 30 40 CHEB N#Cc1cccc(COC(=O)c2ccccc2Cl)c1 5692152 CPYKAYOFCRUJGY-UHFFFAOYSA-N 271.703 3.569 30 40 CHEB N#C[C@@H]1c2ccccc2C=CN1C(=O)C1CCCCC1 5903729 JWPNWJHYPZYBFC-MRXNPFEDSA-N 266.344 3.644 30 40 CHEB Cc1cccc(C(=O)/C=C/Nc2ccc3c(c2)OCCO3)c1 6276205 SEDPRQMEDRVQCF-BQYQJAHWSA-N 295.338 3.575 30 40 CHEB CSc1nc(C(C)(C)C)cc(C(F)(F)F)c1C#N 6858822 KDFQTUHCBKMCMJ-UHFFFAOYSA-N 274.311 3.991 30 40 CHEB Cc1cc(C)cc(N[C@@H](C)C(=O)Nc2ccccc2C#N)c1 7240101 CPESIFPMGJXWSE-AWEZNQCLSA-N 293.370 3.614 30 40 CHEB N#Cc1cc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])cc1C#N 8040445 JMROVDVWZOPXAC-UHFFFAOYSA-N 298.689 3.735 30 40 CHEB COc1ccc(C2=NO[C@@](C)([C@@H]3CC=C(C)C(=O)C3)C2)cc1 20601828 NVVAGVNIVYUIOB-RDTXWAMCSA-N 299.370 3.504 30 40 CHEB CCC/N=C(/NCC12CC3CC(CC(C3)C1)C2)SC 20617938 QKOVOMSSNZVZHH-UHFFFAOYSA-N 280.481 3.921 30 40 CHEB N#Cc1cccc(/C=C/C(=O)Nc2cccc(Cl)c2)c1 31546870 RVQJIEYBNVWMFB-BQYQJAHWSA-N 282.730 3.864 30 40 CHEB CCCCCCOc1ccc(/C=C2/C(=O)ON=C2C)cc1 59390668 YHHKCVBSJOTVPG-FOWTUZBSSA-N 287.359 3.962 30 40 CHEB CCc1ccc(/C=N/OCc2ccccc2C#N)cc1 66059085 ZPIMDGTVMSVLJN-XDHOZWIPSA-N 264.328 3.671 30 40 CHEB Oc1cc(Cl)ccc1/N=C\c1ccc(N2CCCC2)o1 408855923 OTWOUSRSEOUBRB-YVLHZVERSA-N 290.750 3.989 30 40 CHEB COc1cccc(CN[C@@H](C)c2cccc(C#N)c2)c1F 585079868 NYASLSRCECKQQN-LBPRGKRZSA-N 284.334 3.557 30 40 CHEB COc1cc2c(cc1N/C(C)=C/C(C)=O)c(C)c(C)n2C 1422564 DBRAVNQBOHUKHU-JXMROGBWSA-N 286.375 3.708 30 40 CHEB CCCCCCCCC[C@@H]1OC[C@@H](COCC)O1 1676087 MLLVLMAYMFVOSY-HUUCEWRRSA-N 258.402 3.905 30 40 CHEB N#CCCN(CCC#N)C(=O)Nc1cccc2ccccc12 1698058 WISPVCLBFMLQDR-UHFFFAOYSA-N 292.342 3.501 30 40 CHEB Cc1cc2c(n1-c1cccc(C#N)c1)CC(C)(C)CC2=O 2571187 SHXUHQAXDUEORY-UHFFFAOYSA-N 278.355 3.813 30 40 CHEB CCOc1cccc(/C=N/c2cccc(C)c2)c1O 5273510 VHIGJUIXZKYHEF-GZTJUZNOSA-N 255.317 3.850 30 40 CHEB Cc1c(C#N)c(NC(=O)C(C)C)n(Cc2ccccc2)c1C 5921667 ITINEUHNVIDKFT-UHFFFAOYSA-N 295.386 3.619 30 40 CHEB CCCOc1cc(Br)c(C#N)cc1OCC 5952103 WSQQQVPVVNKXHU-UHFFFAOYSA-N 284.153 3.508 30 40 CHEB COc1ccc(C(=O)/C=C/c2sccc2C)c(OC)c1 7717929 OOXFVYRXPMAXDW-VOTSOKGWSA-N 288.368 3.970 30 40 CHEB Cc1ccc2c(c1)S[C@@H](C(=O)Nc1cccc(C#N)c1)C2 8708202 DZNHMIMAZXSXRV-MRXNPFEDSA-N 294.379 3.522 30 40 CHEB C=CCSc1nnc(NCc2ccc(F)cc2)s1 8878666 KPJWUHUTFBZCLE-UHFFFAOYSA-N 281.381 3.567 30 40 CHEB COc1cc(/C=C/C(=O)c2ccc(C)o2)cc(Cl)c1O 14198345 UZBSCOUUPHLFIW-SNAWJCMRSA-N 292.718 3.852 30 40 CHEB CCc1c(C)sc(NC(=O)c2ccccc2)c1C#N 16991833 UPKMGFFODJTDDU-UHFFFAOYSA-N 270.357 3.743 30 40 CHEB COc1ccc(-n2c(C)cc(C#N)c2C)cc1Cl 32111511 BGQQOHNKMCIZPV-UHFFFAOYSA-N 260.724 3.628 30 40 CHEB C=C(C)COc1nc(C(C)C)c2c(c1C#N)CCC2 32123852 AHBPDVIAARXHCI-UHFFFAOYSA-N 256.349 3.520 30 40 CHEB biogenic Cc1ccc(-c2[nH]c3ccccc3c2/C=N/O)cc1 103598865 GNNOSCBMLVQFTJ-LICLKQGHSA-N 250.301 3.951 30 40 CHEB Cc1cc(/N=C/c2cccc([N+](=O)[O-])c2)cc(C)c1O 103612032 XWLMNHNNJIEBLV-CXUHLZMHSA-N 270.288 3.668 30 40 CHEB Cc1c(Cl)cccc1N/N=C(\C#N)C(=O)c1ccccc1 103743897 DSKBBAKXCXZNDX-HMMYKYKNSA-N 297.745 3.823 30 40 CHEB N#Cc1ccc2ccn(Cc3ccccc3F)c2c1 216945180 VPZRGKPFFOBOPZ-UHFFFAOYSA-N 250.276 3.700 30 40 CHEB Cc1ccc(N/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1C 223741007 QZMYYVNFKQUZMQ-UHFFFAOYSA-N 299.761 3.725 30 40 CHEB C=CCc1cc(C(=O)Nc2cccc(F)c2)ccc1OC 408705692 LLXHGVDMXLYJHF-UHFFFAOYSA-N 285.318 3.815 30 40 CHEB CC(C)(C)C1=C[C@@H](C(C#N)C#N)c2ccccc2O1 86353 IMBXCARUPOSNGA-ZDUSSCGKSA-N 252.317 3.756 30 40 CHEB N#Cc1ccc(Oc2cccc3cccnc23)c([N+](=O)[O-])c1 233155 IELPBVPVEHVXNY-UHFFFAOYSA-N 291.266 3.807 30 40 CHEB O=[N+]([O-])c1ccc(/C=N/Nc2ccc(Cl)cc2)cc1 4548065 VUMNZESWIVGWON-OQLLNIDSSA-N 275.695 3.694 30 40 CHEB N#Cc1ccc(/C=N/Nc2ccccc2Cl)cc1 5163543 WCKUZEUEDZBPPN-LICLKQGHSA-N 255.708 3.658 30 40 CHEB COc1cccc(/C=N/c2cccc(Cl)c2F)c1O 5290513 GAMNMXVBSYLZHO-CAOOACKPSA-N 279.698 3.944 30 40 CHEB Clc1ccccc1N/N=C/c1ccc2c(c1)OCO2 5505920 URWJOLJIEQWFAG-LZYBPNLTSA-N 274.707 3.515 30 40 CHEB CC1(C)OC(C)(C)/C(=C/c2ccc3cccnc3c2)C1=O 6137952 KTBLHPTXJHRGOI-GXDHUFHOSA-N 281.355 3.775 30 40 CHEB Cc1sc(NC(=O)c2cccnc2Cl)c(C#N)c1C 6254886 KEFMHVBDUFWCJT-UHFFFAOYSA-N 291.763 3.537 30 40 CHEB CCCC[C@](O)(C#C[C@@](O)(CC)CCCC)CC 17146808 QXKKYGUIDYNRJP-IYBDPMFKSA-N 254.414 3.652 30 40 CHEB CCCOc1ccc(C/N=C/c2cccc(OC)c2O)cc1 44836073 AWJWSRHDWWGFQS-CPNJWEJPSA-N 299.370 3.809 30 40 CHEB N#Cc1ccc(-c2cnc(CNc3ccccc3)o2)cc1 75147346 KHRBPROVMVOMML-UHFFFAOYSA-N 275.311 3.825 30 40 CHEB COc1ccccc1N/C=C/C(=O)c1cccs1 409356033 FECSXQVCVCCBRI-CMDGGOBGSA-N 259.330 3.565 30 40 CHEB Cc1ccc(C)c(Oc2ccc([N+](=O)[O-])cc2C#N)c1 2623724 WXXALYKJMYQDIF-UHFFFAOYSA-N 268.272 3.876 30 40 CHEB N#CCSc1nn(-c2ccc(Cl)cc2)c(=S)s1 3407048 KTKNTKWJYUHIOQ-UHFFFAOYSA-N 299.833 3.932 30 40 CHEB CCc1ccc(CC)c(C(=O)COc2ccc(C#N)cc2)c1 5868140 JCHISESJPGYAKX-UHFFFAOYSA-N 293.366 3.945 30 40 CHEB COc1ccc(OC)c(C(=O)/C=C/c2ccccc2C)c1 6341393 FZPQEAXHUVRHIJ-CSKARUKUSA-N 282.339 3.908 30 40 CHEB C=CCSC(=S)/N=c1\[nH]c2ccc(C)cc2s1 6490961 HGSHXBMUMJPORF-UHFFFAOYSA-N 280.443 3.643 30 40 CHEB C=CCOc1ccc(CNCCc2ccccc2)cc1OC 6581116 NXXUAXUZQPTNOC-UHFFFAOYSA-N 297.398 3.592 30 40 CHEB CC(C)(C)OC(=O)N[C@H](C#N)c1ccc2ccccc2c1 12357231 ICHKUDGUKQGXJT-OAHLLOKOSA-N 282.343 3.929 30 40 CHEB CC(C)CSc1nc(-c2ccncc2)ccc1C#N 35323970 JXSUAVSIJNIJJD-UHFFFAOYSA-N 269.373 3.763 30 40 CHEB CCOc1c(F)c(F)c(C(F)(F)F)c(F)c1F 80440569 XNCNFARMNBSGEU-UHFFFAOYSA-N 262.124 3.661 30 40 CHEB CC[C@H](C)C[C@](C)(O)C#Cc1ccc(Cl)cc1 95631804 SDIHILKRUILLIW-SWLSCSKDSA-N 250.769 3.879 30 40 CHEB C/C(=N/N1CCOCC1)c1cc2c(ccc3ccccc32)o1 95947257 WYUPDNAEJYWHDK-UYRXBGFRSA-N 294.354 3.642 30 40 CHEB CCCCCCCc1ccc(C(=O)C(=O)OCC)cc1 101106070 SCSJYRGMOXHPMO-UHFFFAOYSA-N 276.376 3.945 30 40 CHEB O=C(c1cccc(F)c1)C(F)(F)C(F)(F)C(F)(F)F 575357510 OOTVHNGBHYIUIR-UHFFFAOYSA-N 292.125 3.841 30 40 CHEB Cc1cc(C)c(O)c(C(=O)/C=C/c2ccc(C(=O)O)cc2)c1 4368335 JZKGVQDOUYSVJH-VMPITWQZSA-N 296.322 3.603 30 40 CHEB O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3cccnc23)c1 16513306 HTTIIADQECIAKC-VCHYOVAHSA-N 293.282 3.599 30 40 CHEB O=C(/C=C/c1c[nH]c2ccccc12)c1ccccc1O 16952670 BNYXDAPVMGMJTA-MDZDMXLPSA-N 263.296 3.770 30 40 CHEB Cc1ccc(C(=O)O)c(/C=C2/Cc3ccc(C)cc3C2=O)c1 16958826 GJVNMEUACXCADJ-GDNBJRDFSA-N 292.334 3.824 30 40 CHEB C#CCOc1ccccc1CNc1ccc(Cl)cc1 21795201 YPQNYLUUJLSMIM-UHFFFAOYSA-N 271.747 3.964 30 40 CHEB CCc1ccccc1/N=C/c1ccc(O[C@H](C)C(=O)O)cc1 39557340 OVOLHATXTLUQBP-KZKLBEMASA-N 297.354 3.852 30 40 CHEB CCCN(CCCC#N)[C@@H]1CCc2ccccc2C1 66437375 TXCNXNFFLWPECX-QGZVFWFLSA-N 256.393 3.560 30 40 CHEB COc1ccc(N/C=C/C(=O)c2ccc(C)cc2)cc1 100245056 PISIXTVXKZVTBF-VAWYXSNFSA-N 267.328 3.812 30 40 CHEB CCC/C(Cl)=N\O[P@](=O)(OCC)N(CC)CC 100900250 XKMZHPNJYBWOHC-DPCFLFMUSA-N 284.724 3.842 30 40 CHEB CC1(C)[C@@H]2CC=C(/C=N/Nc3ccc(Cl)nn3)[C@@H]1C2 102412459 BRJGSYJIEZZPME-CXDCIMDLSA-N 276.771 3.520 30 40 CHEB Cc1cc(/C=N/Nc2ccccc2)c(C)n1-c1ccccn1 409250272 WTJWWLZFCCLIDW-DEDYPNTBSA-N 290.370 3.935 30 40 CHEB Cn1c(COc2ccccc2)c(C#N)c2ccccc21 187758 UWSZNUCHRZMRHT-UHFFFAOYSA-N 262.312 3.629 30 40 CHEB N#C[C@@H]1C[C@@H](c2cccs2)Nc2ccccc2N1 1578831 QMFYSUPTPDYBCQ-GWCFXTLKSA-N 255.346 3.609 30 40 CHEB CCOc1cc(/C=C/C(=O)c2ccc(F)cc2)ccc1O 7741379 ZVGMGPGVOARQOV-YCRREMRBSA-N 286.302 3.826 30 40 CHEB Cc1cccc(CCC(=O)c2cccc(C#N)c2)c1C 2517427 KGHJQVWKEMDCIP-UHFFFAOYSA-N 263.340 3.991 30 40 CHEB CC(C)(C)CC(C)(C)NC(=O)c1ccc(C#N)cc1 48150149 MGZQNPJFHHDXOK-UHFFFAOYSA-N 258.365 3.503 30 40 CHEB C=C(C)CSc1nnc(/C=C/c2ccccc2)[nH]1 12736092 CAPOUAWUOSMOMX-CMDGGOBGSA-N 257.362 3.643 30 40 CHEB C[C@@H]1c2ccsc2CCN1C(=O)Nc1ccc(C#N)cc1 12906141 USUOVOAYEKIYHZ-LLVKDONJSA-N 297.383 3.771 30 40 CHEB CC(C)=NNc1cc(C)c(Br)cc1C 45957946 BVUATGGAHNOBDC-UHFFFAOYSA-N 255.159 3.874 30 40 CHEB O=[N+]([O-])c1ccc(N/N=C\c2c[nH]c3ccccc23)cc1 96991571 SZXLLFMXEKZWSA-YVLHZVERSA-N 280.287 3.522 30 40 CHEB C=CCc1cccc(/C=N\c2ccccc2O)c1O 3122936 YFCZBGFJBGKBMI-BOPFTXTBSA-N 253.301 3.577 30 40 CHEB CCOc1cccc(N/C=C/C(=O)c2ccccc2)c1 6223537 GRWKWWJMMKZBKX-VAWYXSNFSA-N 267.328 3.894 30 40 CHEB C=CC[N+]1(C)C[C@@H](C)/C(=N\Nc2ccccc2)C[C@@H]1C 5396264 GPOJJAKGYOUCID-RFOURIRWSA-N 272.416 3.515 30 40 CHEB CC1=Cc2ccccc2[C@@H](C#N)N1C(=O)c1ccccc1 478191 XZDFOLUDAFZNQX-QGZVFWFLSA-N 274.323 3.768 30 40 CHEB O=C1/C(=C\c2ccc(O)cc2)CCCc2ccccc21 33407048 OSPHWFZBBXCYSD-QINSGFPZSA-N 264.324 3.995 30 40 CHEB C=C(C)C/N=c1/scc(C)n1/N=C/c1sccc1C 103457585 SAJFNFZHLKGOIH-HFUTWBFGSA-N 291.445 3.587 30 40 CHEB CCCCCCCCCC[C@H](O)Cn1ccnc1 2032047 SKNZZTSZTZWNQQ-HNNXBMFYSA-N 252.402 3.775 30 40 CHEB N#Cc1c(NC(=O)c2ccc(Cl)cc2)oc2cccnc12 4052780 XCCNJGBLBIHGIO-UHFFFAOYSA-N 297.701 3.605 30 40 CHEB CC(C)[C@@H](Nc1ncccc1C#N)c1ccc(F)cc1 32907694 ISBMXGJORQLPGJ-OAHLLOKOSA-N 269.323 3.902 30 40 CHEB O=C(/C=C/c1ccccc1)c1ccc(O)c(Cl)c1 44602952 VBJPFIJLQXICEF-SOFGYWHQSA-N 258.704 3.942 30 40 CHEB Cc1ccc(-c2cc(CNc3ccc(C#N)cn3)on2)cc1 52401605 FTJTVMGPPCJSCP-UHFFFAOYSA-N 290.326 3.529 30 40 CHEB CCCCCCCCCC[C@@H](C)S(=O)(=O)O 78205875 RXMSRCHTOURIQX-GFCCVEGCSA-N 250.404 3.794 30 40 CHEB CC(C)[C@H](O)C#Cc1ccc(-c2ccccc2)cc1 95632839 YNMAMPZKMUUDAH-GOSISDBHSA-N 250.341 3.722 30 40 CHEB O=C1C(O)=C(/N=N/c2ccccc2)C(=O)c2ccccc21 100725191 KICOROHYFIGZGK-ISLYRVAYSA-N 278.267 3.619 30 40 CHEB CCc1c(/C(C)=N/O)oc2ccc3c(C)cc(=O)oc3c12 101632124 XYHGWEFNDYOXSY-RQZCQDPDSA-N 285.299 3.608 30 40 CHEB CCOc1cccc(/C=N\c2ccc(OC)cc2)c1 409199270 BCFGTOUGXNUKMJ-ATVHPVEESA-N 255.317 3.845 30 40 CHEB C=CCCC(=O)c1ccc(OC(F)(F)F)c(F)c1 575360554 JQUAVTWQDDJHDV-UHFFFAOYSA-N 262.202 3.873 30 40 CHEB C[C@@H](Nc1ncnc2ccccc12)c1ccc(C#N)cc1 29588824 PNUTWEJKNPOSLN-GFCCVEGCSA-N 274.327 3.675 30 40 CHEB CC(=O)C(/N=N/c1ccccc1)=N\Nc1ccccc1 100927853 BQKCJZTWOQOUSP-RZBFYTONSA-N 266.304 3.785 30 40 CHEB O=[N+]([O-])c1ccc(F)c(/N=C/c2cccs2)c1 13115147 OKAJPZPOWWDYPO-NTUHNPAUSA-N 250.254 3.546 30 40 CHEB C/C(=N/Nc1nc2ccccc2o1)c1ccccc1 4747147 XJUBEKUCHDPMEX-BOPFTXTBSA-N 251.289 3.664 30 40 CHEB C[C@@H](O)c1cccc(N/C=C/C(=O)c2cccs2)c1 409357737 RBDPUQQZOGWDEQ-WSKFYRRCSA-N 273.357 3.610 30 40 CHEB N#Cc1ccc(NC(=O)CCc2ccsc2)cc1Cl 8185910 CECJXWUHNNZSEO-UHFFFAOYSA-N 290.775 3.844 30 40 CHEB CC(C)[C@H](Nc1ncccc1C#N)c1ccc(F)cc1 32907695 ISBMXGJORQLPGJ-HNNXBMFYSA-N 269.323 3.902 30 40 CHEB Cc1cc(Cl)ccc1N/N=C1\C(=O)Nc2c(C)cccc21 223730992 LDDDFAIQVISLPD-UHFFFAOYSA-N 299.761 3.725 30 40 CHEB CCCC/N=C(\S)NCc1ccc2[nH]c(C)cc2c1 8860114 WKJGNJPOYFVDGM-UHFFFAOYSA-N 275.421 3.652 30 40 CHEB Clc1nc2sccn2c1/C=N/c1ccccc1 100334814 CSBYORUDPIZQTG-RIYZIHGNSA-N 261.737 3.800 30 40 CHEB N#Cc1c(NC(=S)Nc2ccccc2)sc2c1CCC2 46416 BORSQZNVYIUESU-UHFFFAOYSA-N 299.424 3.917 30 40 CHEB C=CC[C@@H](NCc1ccco1)c1ccc(OC)c(OC)c1 300122 GAGCECHPTVMDCP-OAHLLOKOSA-N 287.359 3.704 30 40 CHEB Cc1ccsc1/C=N/c1ccc(N2CCOCC2)cc1 571148 BOXQHXRQTLTHSU-SFQUDFHCSA-N 286.400 3.644 30 40 CHEB CCCCCCCCC[C@@]1(C)O[C@H]1C(=O)OCC 1633920 YHCBZNQNUSFQOF-DZGCQCFKSA-N 256.386 3.848 30 40 CHEB CCOC(=O)CCCCCCC(=O)c1cccc(C#N)c1 2378996 OSGYMPWFPQEZMH-UHFFFAOYSA-N 287.359 3.645 30 40 CHEB O=C(C=C1SCCCS1)/C=C/c1ccc(O)cc1 5569181 YOAUPWJHGJOUCZ-QPJJXVBHSA-N 278.398 3.686 30 40 CHEB Cc1cc(Cl)ccc1NC(=O)c1cccc(C#N)c1 5577856 LQOOHTNRUHWNMD-UHFFFAOYSA-N 270.719 3.772 30 40 CHEB O=[N+]([O-])c1cccc(/C=N/c2cccc(Cl)c2O)c1 18176351 YSWSOBKWPAGWGV-OVCLIPMQSA-N 276.679 3.704 30 40 CHEB C=CCOc1ccc(CNCCc2ccccc2F)cc1 19231597 BLOYYZZRFXNOJO-UHFFFAOYSA-N 285.362 3.723 30 40 CHEB O=C(/C=C\c1cccc(Cl)c1)c1ccccc1O 32016841 MOKOXBWJYLCGIB-HJWRWDBZSA-N 258.704 3.942 30 40 CHEB CC[C@@H](C(=O)N(C)Cc1ccc(C#N)cc1)c1ccccc1 32618100 KQZKOVYDWIROIN-GOSISDBHSA-N 292.382 3.710 30 40 CHEB CSC(=Nc1nnc(-c2ccccc2)s1)SC 68604396 NVQMRPNVLXWZBJ-UHFFFAOYSA-N 281.431 3.919 30 40 CHEB O=C1/C(=C\c2cccnc2)CCc2[nH]c3ccc(F)cc3c21 97029944 UPZKBUVZCCCRLP-WQLSENKSSA-N 292.313 3.915 30 40 CHEB CCCCCCCCNC(=O)[C@@H]1C[C@H]2CC[C@@H]1C2 97941752 VRXPEUSEHLITSD-RRFJBIMHSA-N 251.414 3.899 30 40 CHEB COCCCC/C(=N\O)c1ccc(C(F)(F)F)cc1 100047457 UDCRPPVSQRFBKJ-SFQUDFHCSA-N 275.270 3.700 30 40 CHEB in-vitro CC1(C)CC(=O)C(CCC(=O)/C=C/c2ccccc2)C(=O)C1 102920178 IPJMVZXOKIXITO-CMDGGOBGSA-N 298.382 3.624 30 40 CHEB COc1ccc(/C=N/[C@@H]2C[C@H](C)CC[C@@H]2C)c(OC)c1 104151917 JUWCYMHHKXRRGP-MRAJFQNXSA-N 275.392 3.947 30 40 CHEB C=CCCC(=O)N[C@H](C)Cc1csc2ccccc12 618256080 CUAFVMABQSERMA-GFCCVEGCSA-N 273.401 3.915 30 40 CHEB CC[C@H](C)OCC(F)(F)C(F)(F)C(F)(F)C(F)F 1565659630 KKPPSOPOZKACPV-YFKPBYRVSA-N 288.178 3.973 30 40 CHEB COc1ccc2nc3cc(Cl)ccc3c(C#N)c2c1 4366202 SYBQUGRVQBMZDM-UHFFFAOYSA-N 268.703 3.922 30 40 CHEB CCN(CC)c1nc(-c2ccccc2)c(C)c(C#N)c1C#N 35324058 AOGGVDORTDKIFA-UHFFFAOYSA-N 290.370 3.647 30 40 CHEB C[C@@H](C#N)CN(C)C(=O)c1ccccc1Oc1ccccc1 58209963 NQYBZVZHIBOBOH-AWEZNQCLSA-N 294.354 3.711 30 40 CHEB C#Cc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1 13003297 PSYZNIKMYYKUPS-DHZHZOJOSA-N 281.742 3.973 30 40 CHEB O=C1/C(=C\c2cnn(-c3ccccc3)c2)Cc2ccccc21 96891324 VMWNRJPENQFAJG-YBEGLDIGSA-N 286.334 3.695 30 40 CHEB Cc1ccc(-c2nn(C(C)(C)C)c(C)c2C#N)cc1 408925750 STMJGHXONLZMEI-UHFFFAOYSA-N 253.349 3.794 30 40 CHEB CCc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1 138142785 RLKNIWMQRHBHKU-WJDWOHSUSA-N 269.304 3.603 30 40 CHEB CCCCOc1ccc(NC(=O)C(C)(C)C)c(C#N)c1 225785552 DJTHVJFWZZOUEF-UHFFFAOYSA-N 274.364 3.722 30 40 CHEB C(=N/c1cccnc1)\c1ccc(N2CCCCC2)cc1 145192376 YVQVCXHWSHLTIX-CPNJWEJPSA-N 265.360 3.823 30 40 CHEB N/C(=N\OCc1c(Cl)cccc1Cl)c1ccccc1 20887323 IDXGKFYWVOQZHZ-UHFFFAOYSA-N 295.169 3.831 30 40 CHEB N#Cc1ccccc1OCCCC(F)(F)C(F)(F)F 1083811677 BZVYYFMGRHGPQM-UHFFFAOYSA-N 279.208 3.915 30 40 CHEB C=C(C)/C=C(\C=C(C)C)N(C(C)=O)C1=NCCCS1 13561522 DKKXDHVOQUKZSL-NTEUORMPSA-N 278.421 3.754 30 40 CHEB Clc1ccc(Cl)c(N/N=C/c2ccccn2)c1 6283670 GEMMKQARVKAXKD-LZYBPNLTSA-N 266.131 3.834 30 40 CHEB N#Cc1nc(COc2ccccc2)oc1N1CCCCCC1 108540 CQIKOXSVBGJVKI-UHFFFAOYSA-N 297.358 3.506 30 40 CHEB Cn1c(CNc2ccc(F)cc2)c(C#N)c2ccccc21 128327 GAHYRGJJMQPDEI-UHFFFAOYSA-N 279.318 3.801 30 40 CHEB Cc1cccc2cc(/C=N/C3CCCCC3)c(=O)[nH]c12 1268194 ICKRBAYDHZYXES-WOJGMQOQSA-N 268.360 3.588 30 40 CHEB C[C@@H](CN(C)C)C(=O)/C=C/c1c(Cl)cccc1Cl 1610075 SNAZOQWTRMLCHO-JARNTUPDSA-N 286.202 3.773 30 40 CHEB CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1 4612934 CUYJTAUCYGHYLW-KPKJPENVSA-N 265.312 3.541 30 40 CHEB in-vivo C=CCn1cc(/C=C/c2cccc[n+]2C)c2ccccc21 4932990 DAMLAIKXYXHRHX-UHFFFAOYSA-N 275.375 3.822 30 40 CHEB COc1cc(/C=N/c2cccc(C)c2C)ccc1O 6217499 ABDOVGRHSMHMLI-LICLKQGHSA-N 255.317 3.768 30 40 CHEB CN(C)c1ccc(/C=C/C(=O)c2ccc(C#N)cc2)cc1 6623592 ORFCDTXKANZHGH-KPKJPENVSA-N 276.339 3.520 30 40 CHEB C[C@@H]1CCCCN1CC#C[C@]1(C)CCCC(C)(C)O1 6668838 RRUDIIVBXNZDGC-WBVHZDCISA-N 263.425 3.602 30 40 CHEB COc1cccc(/C=C/C(=O)c2cccc(NC(C)=O)c2)c1 7743985 ZUNIDAVXPSTLHZ-MDZDMXLPSA-N 295.338 3.550 30 40 CHEB COc1cccc(N/C(S)=N\N2[C@@H](C)CCC[C@@H]2C)c1 8687847 ITZQHVJQAOKVES-RYUDHWBXSA-N 293.436 3.571 30 40 CHEB COc1ccc(Cl)cc1COc1ccccc1C#N 15800947 OOGDOKYDLVTSEA-UHFFFAOYSA-N 273.719 3.799 30 40 CHEB C#Cc1cccc(NC(=O)/C=C/c2cccc(C)c2)c1 23009955 GXYPFXGQSPPPLH-ZHACJKMWSA-N 261.324 3.628 30 40 CHEB Cc1cccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1 23164316 JMPYCZKHCWNVIL-CMDGGOBGSA-N 267.284 3.799 30 40 CHEB Cc1ccc(-c2nc(CNc3ccc(C#N)cn3)co2)cc1 75065389 HASHJBKIODVSRX-UHFFFAOYSA-N 290.326 3.529 30 40 CHEB CCOc1ccc(/N=C(\C)c2ccccc2O)cc1 100345026 VWTJQBPDALEPKS-SFQUDFHCSA-N 255.317 3.932 30 40 CHEB Cc1cccc(/N=C\c2ccc(O[C@@H](C)C(=O)O)cc2)c1 408851371 YDOINQQWZKGWDB-FHNWIRHTSA-N 283.327 3.598 30 40 CHEB CCCCCC(=O)Nc1sc(C)c(C)c1C#N 2081481 JNEWXVRBTVUKLJ-UHFFFAOYSA-N 250.367 3.755 30 40 CHEB CCOc1nc(-c2ccccc2Cl)ccc1C#N 3051055 KBPSACAWRNAOLU-UHFFFAOYSA-N 258.708 3.672 30 40 CHEB N#Cc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1Cl 4524580 RNQZJZGVFTZVDW-UHFFFAOYSA-N 297.956 3.520 30 40 CHEB C/C(=N\Nc1nc2ccccc2s1)c1cccc(N)c1 6367942 FXVHJKNCZUSYJH-VCHYOVAHSA-N 282.372 3.715 30 40 CHEB COc1cccc(/C=N/Nc2ccc(C(F)(F)F)cn2)c1 6622352 RLJZIDFATKPURA-UFWORHAWSA-N 295.264 3.555 30 40 CHEB Cc1ccc(C)c(CO/N=C/c2cccc([N+](=O)[O-])c2)c1 7263123 PHOIEFVWZBHPDR-LICLKQGHSA-N 284.315 3.762 30 40 CHEB Cc1ccc(CSCC(=O)Nc2cccc(C#N)c2)cc1 7265538 BEXXHSAWJDSOOR-UHFFFAOYSA-N 296.395 3.739 30 40 CHEB C=CCCC[C@H](C)Sc1nnc(N(C)C)n1C(C)C 95984532 FYWLNIIPGBZCEJ-LBPRGKRZSA-N 282.457 3.762 30 40 CHEB COc1ccc(OC)c(/N=C/c2ccc(N(C)C)cc2)c1 101654352 SGQRMBOKDYPXSG-LDADJPATSA-N 284.359 3.520 30 40 CHEB C=CCc1cc(C=O)ccc1OCc1ccccc1C#N 408847990 OTTXFWIGHANQIC-UHFFFAOYSA-N 277.323 3.678 30 40 CHEB CCCCCCCCNS(=O)(=O)c1ccccc1C 2061893 HWXQOUCAHYHCIE-UHFFFAOYSA-N 283.437 3.634 30 40 CHEB CCc1ccc(C(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1 3287101 HTUQOABOABCYTK-ZDUSSCGKSA-N 279.339 3.771 30 40 CHEB C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NCc1ccc(C)cc1)C2 4810073 BWIXZYFPKIIKRA-VQIMIIECSA-N 283.415 3.994 30 40 CHEB C(#Cc1ccccc1)CNC12CC3CC(CC(C3)C1)C2 5245193 LURVSUKLZYJHIL-UHFFFAOYSA-N 265.400 3.597 30 40 CHEB N#Cc1ccccc1CN(Cc1ccco1)Cc1ccco1 12992648 IPKVHPKWVHBRMX-UHFFFAOYSA-N 292.338 3.947 30 40 CHEB CCCC[C@@H](CN(C)C)C(=O)/C=C\c1ccccc1 17175180 PXNAVICRUUPTME-AHKFDXCISA-N 259.393 3.637 30 40 CHEB CC1=C/C(=N/NC(=S)Nc2c(C)cccc2C)CC1 21759683 QBJGCVANNYOODL-GHRIWEEISA-N 273.405 3.686 30 40 CHEB C/C(=N\c1cc(C)ccc1O)c1cc2ccccc2oc1=O 68601571 BQKJIZHFRTYVLV-XDHOZWIPSA-N 293.322 3.948 30 40 CHEB Cc1cc(F)ccc1NC(=S)Nc1cccc(C#N)c1 71761157 SWIMBIBOGFGHBL-UHFFFAOYSA-N 285.347 3.815 30 40 CHEB N#Cc1ccc(CN(CCF)Cc2cccc(F)c2)cc1 78971087 GZWJUXZWOALEMM-UHFFFAOYSA-N 286.325 3.669 30 40 CHEB CN/N=C1\CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]12C 252448900 SBVFQTNRIXLYNI-DNNUAVPBSA-N 298.430 3.824 30 40 CHEB CN(C)/C=C/C(=O)c1cnc(-c2ccccc2Cl)s1 1390111 CHSAIHKZSQTNMB-BQYQJAHWSA-N 292.791 3.722 30 40 CHEB Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc([N+](=O)[O-])cc1 2744288 RFZWMBMZQGFFKO-OQLLNIDSSA-N 285.259 3.562 30 40 CHEB C[C@@H]1CCC[C@@H](C)N1/N=C/C=C/c1ccccc1[N+](=O)[O-] 5504714 AGDMTVLVWTVRJX-KCGVJPKZSA-N 287.363 3.857 30 40 CHEB C[C@@]12CC(=O)C=C1CC[C@@H]1[C@@H]3CC[C@@](C)(O)[C@@]3(C)CC[C@H]12 6469433 WAVAWRNIAQZTBO-UDFCFZJOSA-N 288.431 3.879 30 40 CHEB Cc1ccc(C(C)C)c(OCC#CCNCc2ccco2)c1 8752967 LAMSBKSJJYTFPS-UHFFFAOYSA-N 297.398 3.883 30 40 CHEB CCOc1ccc(C#C[C@@](C)(O)C[C@@H](C)CC)cc1 95632059 PHWNZOHWWPDFBI-WMLDXEAASA-N 260.377 3.624 30 40 CHEB CC(C)N(/N=C/c1ccccc1O)c1ccc([N+](=O)[O-])cc1 408894541 RBRWBAMFMFXUDP-GZTJUZNOSA-N 299.330 3.549 30 40 CHEB CC(=O)/C=C/c1ccc(OCc2cccc(C#N)c2)cc1 685937611 LLOVPTILIAZURS-AATRIKPKSA-N 277.323 3.739 30 40 CHEB CC(=O)c1ccc(/N=C\[C@H]2CCCN3CCCC[C@H]23)cc1 5632264 DYTFFQPPMUHVOQ-WVYNVMTESA-N 284.403 3.856 30 40 CHEB N#Cc1ccc(NC(=O)Cc2cccc(F)c2)cc1Cl 12996990 CABUEPIWWQFFNW-UHFFFAOYSA-N 288.709 3.532 30 40 CHEB O=C1C=C/C(=N\Nc2ccc(Cl)cc2)c2ccccc21 17782401 DIEZNTLMHYVBLK-XDJHFCHBSA-N 282.730 3.909 30 40 CHEB O=C(NCC#Cc1ccccc1)c1cccc2ccccc12 22416906 JZGOJQMSOYVFOJ-UHFFFAOYSA-N 285.346 3.621 30 40 CHEB CCCCCCCCOc1ccc(OCCO)cc1 59608612 OIBJIMJHYNWBBF-UHFFFAOYSA-N 266.381 3.797 30 40 CHEB CCCCCCCCCCC[C@@H](O)CC(=O)OC 72399948 UOZZAMWODZQSOA-CQSZACIVSA-N 258.402 3.831 30 40 CHEB in-vitro Fc1c(F)c(OC(F)(F)F)c(F)c(F)c1Cl 95215605 FQAQMJGWOOVPKT-UHFFFAOYSA-N 268.515 3.795 30 40 CHEB CCCCCCCCNCc1cnc(NCCC)nc1 103596554 VSMXNVDPOHSKSD-UHFFFAOYSA-N 278.444 3.749 30 40 CHEB C=CCn1c(C#N)cc(N)c1Oc1ccccc1Cl 225881129 QJQJFZKWWBWLOA-UHFFFAOYSA-N 273.723 3.574 30 40 CHEB CCCC(=O)Nc1sc2c(c1C#N)CCCCC2 4603542 OWAJSLBZUYSTCE-UHFFFAOYSA-N 262.378 3.627 30 40 CHEB O=C(/C=C/c1ccccc1)c1ccc(N2CCCC2=O)cc1 5335574 BPPOLUHSIHACEM-MDWZMJQESA-N 291.350 3.710 30 40 CHEB CCn1ncc(Cl)c1/C=C/C(=O)c1ccc(C)cc1 6556044 ZMIHTYYTFUZPTI-CMDGGOBGSA-N 274.751 3.761 30 40 CHEB C[C@]1(CCc2ccccc2)CCN(c2ncccc2C#N)C1 75106847 RUZMFKYNCHVKAA-IBGZPJMESA-N 291.398 3.802 30 40 CHEB C[C@](O)(C#Cc1ccc(F)c(Cl)c1)c1ccccc1 95632877 MBIOWBTYEUKDNF-INIZCTEOSA-N 274.722 3.738 30 40 CHEB Cc1cc(/C=N\O)c(C)n1-c1cccc(Br)c1 409067533 YSZQZQKRYWNMFO-NVNXTCNLSA-N 293.164 3.665 30 40 CHEB C=C1C[C@@H]2CC[C@H](C1)N2c1cccc(C(F)(F)F)n1 664572363 SIAOFLMIQMPNBK-PHIMTYICSA-N 268.282 3.788 30 40 CHEB